From 8b6e4f57dd9bc58f19952576dc7c3ed16ec80815 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Wed, 7 Aug 2024 19:10:35 +0100 Subject: [PATCH] Benchmark for MDA 2.4.3 (#5) * switch to chembl33 and update env * formatting with black * standardization code modifies mol inplace * benchmark results * simplify conda env * add scaffold analysis * use rdkit.js to generate images on hover * add link to scaffold network viz in readme * cleanup --- Makefile | 12 +- README.md | 15 +- environment.yaml | 173 +-- results/badge.json | 2 +- results/failed_molecules.html | 277 ++-- results/failed_molecules.smi | 2446 +++++++++++++++++++++--------- results/failed_scaffolds.html | 585 +++++++ results/failed_scaffolds.smi | 2069 +++++++++++++++++++++++++ results/results.json | 17 +- results/scaffold_network.html | 70 + results/scaffold_networkx.pkl.xz | Bin 0 -> 321140 bytes scripts/benchmark.py | 96 +- scripts/fetch_chembl.sh | 4 +- scripts/process_molecules.py | 31 +- scripts/report.py | 130 +- scripts/scaffold_analysis.py | 353 +++++ scripts/utils.py | 36 +- 17 files changed, 5138 insertions(+), 1178 deletions(-) create mode 100644 results/failed_scaffolds.html create mode 100644 results/failed_scaffolds.smi create mode 100644 results/scaffold_network.html create mode 100644 results/scaffold_networkx.pkl.xz create mode 100644 scripts/scaffold_analysis.py diff --git a/Makefile b/Makefile index 6750f30..7ed0e1a 100644 --- a/Makefile +++ b/Makefile @@ -1,7 +1,5 @@ # MDAnalysis fork to use -GITHUB_USER ?= cbouy -# Branch of MDAnalysis to install -BRANCH ?= fix-converter +MDA_VERSION ?= 2.4.3 # Use conda or mamba CONDA ?= conda # Number of threads to use in parallel @@ -15,9 +13,9 @@ MAX_ATOMS ?= 50 SHELL := /bin/bash SET_CONDA_ENV := source $$(conda info --base)/etc/profile.d/conda.sh && conda activate && conda activate rdkitconverter -CHEMBL_SDF := ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_30/chembl_30.sdf.gz +CHEMBL_SDF := ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_33/chembl_33.sdf.gz -fetch := data/chembl_30.sdf.gz +fetch := data/chembl_33.sdf.gz process := data/chembl_processed_unique.smi.gz benchmark := data/chembl_failed.smi report := results/failed_molecules.html @@ -30,7 +28,7 @@ help: @echo 'targets:' @echo ' help Show this help' @echo ' install Install dependencies' - @echo ' fetch Fetch ChEMBL 30' + @echo ' fetch Fetch ChEMBL 33' @echo ' process Filter, standardize and remove duplicate molecules' @echo ' benchmark Run the benchmark' @echo ' report Generate the report' @@ -42,7 +40,7 @@ help: install: $(CONDA) env create -f environment.yaml @$(SET_CONDA_ENV) - @pip install git+https://github.com/$(GITHUB_USER)/mdanalysis.git@$(BRANCH)#subdirectory=package + @$(CONDA) install 'mdanalysis==$(MDA_VERSION)' $(fetch): @export CHEMBL_SDF=$(CHEMBL_SDF) diff --git a/README.md b/README.md index 3c645d7..db5f735 100644 --- a/README.md +++ b/README.md @@ -12,16 +12,19 @@ To cite this repository, please use the following DOI: | Description | Value | | --- | --- | -| **MDAnalysis version** | 2.2.0-dev0 | -| **Accuracy** | 99.14% | -| **Number of molecules fetched** | 2,136,187 | -| **Number of molecules processed** | 1,942,004 | -| **Number of molecules failed** | 16,615 | +| **MDAnalysis version** | 2.4.3 | +| **Accuracy** | 99.19% | +| **Number of molecules fetched** | 2,372,174 | +| **Number of molecules processed** | 2,166,327 | +| **Number of molecules failed** | 17,577 | Details on the benchmark can also be found [here](results/results.json). The **interactive list of molecules** currently failing can be accessed [here](https://raw.githack.com/MDAnalysis/RDKitConverter-benchmark/main/results/failed_molecules.html) (click on a molecule's image to zoom in). +Failing **scaffolds** can be accessed [here](https://raw.githack.com/MDAnalysis/RDKitConverter-benchmark/main/results/failed_scaffolds.html). The scaffold network used to +create this file can be viewed [here](https://raw.githack.com/MDAnalysis/RDKitConverter-benchmark/main/results/scaffold_network.html). + ## Instructions Running the benchmark requires conda (or mamba) on a Linux machine. @@ -53,7 +56,7 @@ The results are available in the `results/` directory: ## Methods -The benchmark will fetch ChEMBL 30 as an SDF file and process the molecules the following way: +The benchmark will fetch ChEMBL 33 as an SDF file and process the molecules the following way: - Discard molecules that could not be read or sanitized by RDKit - Keep only the largest fragment - Keep only molecules with 2 to 50 heavy atoms diff --git a/environment.yaml b/environment.yaml index 26dc2ce..688141d 100644 --- a/environment.yaml +++ b/environment.yaml @@ -1,165 +1,18 @@ name: rdkitconverter channels: + - uclcheminformatics - conda-forge - defaults dependencies: - - _libgcc_mutex=0.1=conda_forge - - _openmp_mutex=4.5=1_gnu - - alsa-lib=1.2.3=h516909a_0 - - biopython=1.79=py39h3811e60_1 - - boost=1.74.0=py39h5472131_5 - - boost-cpp=1.74.0=h6cacc03_7 - - brotli=1.0.9=h7f98852_6 - - brotli-bin=1.0.9=h7f98852_6 - - brotlipy=0.7.0=py39h3811e60_1003 - - bzip2=1.0.8=h7f98852_4 - - c-ares=1.18.1=h7f98852_0 - - ca-certificates=2022.2.1=h06a4308_0 - - cairo=1.16.0=ha12eb4b_1010 - - certifi=2021.10.8=py39hf3d152e_1 - - cffi=1.15.0=py39h4bc2ebd_0 - - charset-normalizer=2.0.12=pyhd8ed1ab_0 - - colorama=0.4.4=pyh9f0ad1d_0 - - cryptography=36.0.0=py39h9ce1e76_0 - - cycler=0.11.0=pyhd8ed1ab_0 - - cython=0.29.28=py39he80948d_0 - - dbus=1.13.18=hb2f20db_0 - - easydict=1.9=py_0 - - expat=2.4.7=h27087fc_0 - - font-ttf-dejavu-sans-mono=2.37=hab24e00_0 - - font-ttf-inconsolata=3.000=h77eed37_0 - - font-ttf-source-code-pro=2.038=h77eed37_0 - - font-ttf-ubuntu=0.83=hab24e00_0 - - fontconfig=2.13.96=h8e229c2_2 - - fonts-conda-ecosystem=1=0 - - fonts-conda-forge=1=0 - - fonttools=4.30.0=py39hb9d737c_0 - - freetype=2.11.0=h70c0345_0 - - gettext=0.21.0=hf68c758_0 - - gevent=21.12.0=py39h3811e60_0 - - giflib=5.2.1=h36c2ea0_2 - - glib=2.70.2=h780b84a_4 - - glib-tools=2.70.2=h780b84a_4 - - greenlet=1.1.2=py39he80948d_1 - - grequests=0.6.0=pyh9f0ad1d_0 - - griddataformats=0.7.0=pyhd8ed1ab_0 - - gst-plugins-base=1.18.5=hf529b03_3 - - gstreamer=1.18.5=h9f60fe5_3 - - icu=69.1=h9c3ff4c_0 - - idna=3.3=pyhd8ed1ab_0 - - jbig=2.1=h7f98852_2003 - - jinja2=3.0.3=pyhd8ed1ab_0 - - jpeg=9e=h7f98852_0 - - keyutils=1.6.1=h166bdaf_0 - - kiwisolver=1.4.0=py39hf939315_0 - - krb5=1.19.3=h3790be6_0 - - lcms2=2.12=hddcbb42_0 - - ld_impl_linux-64=2.36.1=hea4e1c9_2 - - lerc=3.0=h9c3ff4c_0 - - libblas=3.9.0=13_linux64_openblas - - libbrotlicommon=1.0.9=h7f98852_6 - - libbrotlidec=1.0.9=h7f98852_6 - - libbrotlienc=1.0.9=h7f98852_6 - - libcblas=3.9.0=13_linux64_openblas - - libclang=13.0.1=default_hc23dcda_0 - - libdeflate=1.10=h7f98852_0 - - libedit=3.1.20210910=h7f8727e_0 - - libev=4.33=h516909a_1 - - libevent=2.1.10=h9b69904_4 - - libffi=3.4.2=h7f98852_5 - - libgcc-ng=11.2.0=h1d223b6_14 - - libgfortran-ng=11.2.0=h69a702a_14 - - libgfortran5=11.2.0=h5c6108e_14 - - libglib=2.70.2=h174f98d_4 - - libgomp=11.2.0=h1d223b6_14 - - libiconv=1.16=h516909a_0 - - liblapack=3.9.0=13_linux64_openblas - - libllvm13=13.0.1=hf817b99_2 - - libnsl=2.0.0=h7f98852_0 - - libogg=1.3.5=h27cfd23_1 - - libopenblas=0.3.18=pthreads_h8fe5266_0 - - libopus=1.3.1=h7f98852_1 - - libpng=1.6.37=h21135ba_2 - - libpq=14.2=hd57d9b9_0 - - libstdcxx-ng=11.2.0=he4da1e4_14 - - libtiff=4.3.0=h542a066_3 - - libuuid=2.32.1=h7f98852_1000 - - libuv=1.43.0=h7f98852_0 - - libvorbis=1.3.7=h9c3ff4c_0 - - libwebp=1.2.2=h3452ae3_0 - - libwebp-base=1.2.2=h7f98852_1 - - libxcb=1.13=h7f98852_1004 - - libxkbcommon=1.0.3=he3ba5ed_0 - - libxml2=2.9.12=h885dcf4_1 - - libzlib=1.2.11=h36c2ea0_1013 - - lz4-c=1.9.3=h9c3ff4c_1 - - markupsafe=2.1.1=py39hb9d737c_0 - - matplotlib=3.5.1=py39hf3d152e_0 - - matplotlib-base=3.5.1=py39h2fa2bec_0 - - mmtf-python=1.1.2=py_0 - - mols2grid=0.2.1=pyhd8ed1ab_0 - - mrcfile=1.3.0=pyh44b312d_0 - - msgpack-python=1.0.3=py39h1a9c180_0 - - munkres=1.1.4=pyh9f0ad1d_0 - - mysql-common=8.0.28=ha770c72_0 - - mysql-libs=8.0.28=hfa10184_0 - - ncurses=6.3=h9c3ff4c_0 - - networkx=2.7.1=pyhd8ed1ab_0 - - nspr=4.33=h295c915_0 - - nss=3.74=hb5efdd6_0 - - numpy=1.22.3=py39h18676bf_0 - - openjpeg=2.4.0=hb52868f_1 - - openssl=1.1.1m=h7f8727e_0 - - packaging=21.3=pyhd8ed1ab_0 - - pandas=1.4.1=py39hde0f152_0 - - pcre=8.45=h9c3ff4c_0 - - pillow=9.0.1=py39hae2aec6_2 - - pip=22.0.4=pyhd8ed1ab_0 - - pixman=0.40.0=h36c2ea0_0 - - pthread-stubs=0.4=h36c2ea0_1001 - - pycairo=1.21.0=py39h0934665_0 - - pycparser=2.21=pyhd8ed1ab_0 - - pyopenssl=22.0.0=pyhd8ed1ab_0 - - pyparsing=3.0.7=pyhd8ed1ab_0 - - pyqt=5.12.3=py39hf3d152e_8 - - pyqt-impl=5.12.3=py39hde8b62d_8 - - pyqt5-sip=4.19.18=py39he80948d_8 - - pyqtchart=5.12=py39h0fcd23e_8 - - pyqtwebengine=5.12.1=py39h0fcd23e_8 - - pysocks=1.7.1=py39hf3d152e_4 - - python=3.9.10=h85951f9_2_cpython - - python-dateutil=2.8.2=pyhd8ed1ab_0 - - python_abi=3.9=2_cp39 - - pytz=2021.3=pyhd8ed1ab_0 - - qt=5.12.9=ha98a1a1_5 - - rdkit=2020.03.6=py39h54e287e_1 - - readline=8.1.2=h7f8727e_1 - - requests=2.27.1=pyhd8ed1ab_0 - - requests_cache=0.4.13=py_0 - - scipy=1.8.0=py39hee8e79c_1 - - setuptools=60.10.0=py39hf3d152e_0 - - six=1.16.0=pyh6c4a22f_0 - - sqlite=3.38.0=hc218d9a_0 - - tk=8.6.12=h27826a3_0 - - tornado=6.1=py39h3811e60_2 - - tqdm=4.63.0=pyhd8ed1ab_0 - - tzdata=2022a=h191b570_0 - - unicodedata2=14.0.0=py39h3811e60_0 - - urllib3=1.26.9=pyhd8ed1ab_0 - - wheel=0.37.1=pyhd8ed1ab_0 - - xorg-kbproto=1.0.7=h7f98852_1002 - - xorg-libice=1.0.10=h7f98852_0 - - xorg-libsm=1.2.3=hd9c2040_1000 - - xorg-libx11=1.7.2=h7f98852_0 - - xorg-libxau=1.0.9=h7f98852_0 - - xorg-libxdmcp=1.1.3=h7f98852_0 - - xorg-libxext=1.3.4=h7f98852_1 - - xorg-libxrender=0.9.10=h7f98852_1003 - - xorg-renderproto=0.11.1=h7f98852_1002 - - xorg-xextproto=7.3.0=h7f98852_1002 - - xorg-xproto=7.0.31=h7f98852_1007 - - xz=5.2.5=h516909a_1 - - zlib=1.2.11=h36c2ea0_1013 - - zope.event=4.5.0=pyh9f0ad1d_0 - - zope.interface=5.4.0=py39h3811e60_1 - - zstd=1.5.2=ha95c52a_0 + - bokeh=3.2.0 + - mols2grid=1.1.1 + - networkx=3.1 + - pandas=2.0.2 + - python=3.10.11 + - rdkit=2022.09.1 + - scaffoldgraph=1.1.2 + - tqdm=4.65.0 + - numpy=1.25.0 + - pydot=1.4.2 + - pygraphviz=1.11 + - scipy=1.9.3 diff --git a/results/badge.json b/results/badge.json index f5ef049..1b04d6c 100644 --- a/results/badge.json +++ b/results/badge.json @@ -1 +1 @@ -{"schemaVersion": 1, "label": "accuracy", "message": "99.14%", "color": "success"} \ No newline at end of file +{"schemaVersion": 1, "label": "accuracy", "message": "99.19%", "color": "success"} \ No newline at end of file diff --git a/results/failed_molecules.html b/results/failed_molecules.html index 05167e7..98eb782 100644 --- a/results/failed_molecules.html +++ b/results/failed_molecules.html @@ -5,15 +5,15 @@ #mols2grid.gridcontainer { display: block; padding-left: 1em; - max-width: 820px; - width: 820px; + max-width: 1632px; + width: 1632px; } #mols2grid .cell { border: 1px solid #cccccc; text-align: center; vertical-align: top; - max-width: 160px; - width: 160px; + max-width: 200px; + width: 200px; font-family: 'DejaVu', sans-serif; font-size: 12pt; padding: 0; @@ -52,10 +52,17 @@ + + - - + @@ -72,6 +79,7 @@
+
@@ -127,9 +135,9 @@ diff --git a/results/failed_molecules.smi b/results/failed_molecules.smi index d893996..7b314ef 100644 --- a/results/failed_molecules.smi +++ b/results/failed_molecules.smi @@ -1,8 +1,9 @@ N#Cc1c(N)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL138165 CCCCCCCCCCCCOS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C CHEMBL422930 -N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCCCCCCCCCN)cc1 CHEMBL362089 [N-]=[N+]=Nc1ccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccc(N=[N+]=[N-])cc3nc2c1 CHEMBL35745 +N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCCCCCCCCCN)cc1 CHEMBL362089 CC(N=[N+]=[N-])c1cn(CCC(CO)CO)c(=O)[nH]c1=O CHEMBL60450 +Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1 CHEMBL5187040 CC(C)(C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O CHEMBL173800 CCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@@]45CC[N+]6(C)CC7=CCO[C@@H]1[C@@H]([C@H]34)[C@H]7C[C@@H]56)-c1[nH]c3cccc(OC)c3c1CC2 CHEMBL505579 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O1 CHEMBL1289539 @@ -13,6 +14,7 @@ Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccccc3)c2c1 CHEMBL4763249 CCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1 CHEMBL1813552 CCN(CC)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1982289 Nc1c2nc(-c3ccccc3)n3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350987 +C/C(=C(/C)c1ccc2[nH]c3ccc(/C(C)=C(\C)c4cc[n+](C)cc4)cc3c2c1)c1cc[n+](C)cc1 CHEMBL5221359 Cc1c2c(c(C)c3c[n+](C)ccc13)C1=CC(=O)C=CC1=N2 CHEMBL357037 COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccccc3Br)nc3ccccc32)cc1 CHEMBL2297402 CN(C)C(=O)Oc1cccc(-c2cn3c(C(F)(F)F)cccc3[n+]2C)c1 CHEMBL1082749 @@ -34,6 +36,7 @@ C[C@H](CO)Nc1nc(Nc2ccc(S(C)(=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br CHEMBL3648098 COc1ccc(C(C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)c(OC)c1 CHEMBL2310986 CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21 CHEMBL1509380 [N-]=[N+]=Nc1ccc(O)cc1 CHEMBL3236182 +COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccnc3[s+]2[O-])cc1 CHEMBL4861983 [C-]#[N+]Cn1c(-c2cccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)cc2cc(F)ccc21 CHEMBL3682698 OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O CHEMBL2259985 CCCCCCCCc1ccc(CCCCCCC2OCC(COP([O-])(O)=S)O2)cc1 CHEMBL198406 @@ -44,7 +47,8 @@ CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N(C)C)cc3[o+]c2c1 CHEMBL2074882 CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814009 C[n+]1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1 CHEMBL591630 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL454946 -CC(C)NS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4111464 +CC(C)NS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4111464 +Cc1c(C(=O)CC(C)C)[n+]([O-])c2cc(F)c(N3CCNCC3)cc2[n+]1[O-] CHEMBL4857889 C[n+]1c2ccccc2c(C(=O)O)c2[nH]c3ccc(Br)cc3c21 CHEMBL511591 Cn1cc[n+](C(C(=O)c2ccccc2)c2ccccc2)c1 CHEMBL432535 O=c1cc(-c2ccccc2)[s+]([O-])[nH]1 CHEMBL4443943 @@ -58,9 +62,9 @@ C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 CHEMBL1230903 C[n+]1ccccc1-c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4cccc[n+]4C)cc3)cc2)cc1 CHEMBL3230729 C=CC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1CC CHEMBL2335315 CCCCCCCCCC[n+]1ccc(/C=C/c2nc3cc(C)c(C)cc3[nH]2)cc1 CHEMBL35170 +CCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4175667 CC(C)OC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 CHEMBL94750 C=CC(CCC)OC[n+]1ccn(C)c1/C=N/O CHEMBL423757 -CCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4175667 Cc1ccc(/C(O)=C(/C([S-])=NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-] CHEMBL1596426 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCc3ccccc3)=[N+]1[B-]2(F)F CHEMBL2333085 COc1ccc(-c2nc(/C=[N+](\[O-])C(C)(C)C)c[nH]2)cc1 CHEMBL70184 @@ -69,8 +73,12 @@ CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2CCCS(=O)(=O)O)sc2ccccc21 CHEMBL191033 COCCCOc1cccc(CS(=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C CHEMBL4650347 COc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1 CHEMBL310977 COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2[nH]c(C(C)C)nc12 CHEMBL94009 +COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 CHEMBL4439321 +COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 CHEMBL4560679 COCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL1632292 +F[B-]1(F)n2cccc2C(c2ccc(-c3ccc[te]3)cc2)=C2C=CC=[N+]21 CHEMBL5090209 COc1ccc2c(c1)[nH]c1c(C)[n+](CCCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12 CHEMBL3799190 +COc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4867092 C[n+]1c2ccccc2c(NCCCCN)c2[nH]c3ccccc3c21 CHEMBL1672270 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4107106 Cn1c[n+](Cc2cc(Cl)ccc2OC(F)F)c2ccccc21 CHEMBL1495258 @@ -78,6 +86,8 @@ COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12 CHEMBL2205576 [O-][n+]1nc2c(-c3cccs3)cnn2c2cc(C(F)(F)F)ccc21 CHEMBL1278107 COc1ccc(C(=O)C[n+]2cn(CCC(=O)N3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1 CHEMBL4589572 CCOC(=O)CCC(C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc21 CHEMBL1975044 +CCCCS(CCCC)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O CHEMBL4963200 +CCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4867999 C#Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 CHEMBL1928536 CC1(C)Oc2cc3oc(=O)cc([O-])c3cc2-c2ccc(Cl)cc21 CHEMBL3250378 COc1ccc(-n2nnc(C(N)=O)c2[O-])cc1 CHEMBL2079834 @@ -85,8 +95,9 @@ C[n+]1c2ccccc2c(Cl)c2[nH]c3ccccc3c21 CHEMBL326003 CC(C)(O)c1cc2c(cc1C(C)(C)O)-c1ccccc1-2 CHEMBL1990966 [O-]/N=[N+](\[O-])N1CCC(O)CC1 CHEMBL4069531 COc1cccc2c1N(CCCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4439055 -CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]21 CHEMBL3105028 +CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12 CHEMBL3105028 [N-]=[N+]=NCn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O CHEMBL1950306 +Fc1ccccc1[C+](c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 CHEMBL4861799 Cc1cc([S+](N)([O-])=NC(=O)Nc2ccc(Cl)cc2)cc(C)c1C CHEMBL1627167 O=c1[n-]c2c(c(=O)[nH]1)S/C(=C1\Sc3[nH]c(=O)[nH]c(=O)c3S1)S2 CHEMBL3391811 COc1cc(/C=C/C(=O)c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccccc2)cc(OC)c1OC CHEMBL4302358 @@ -101,8 +112,8 @@ CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O) CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(C)cc(Cl)n1 CHEMBL4593134 O=C(C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(Br)cc1 CHEMBL2409242 [C-]#[N+]c1cccc(C(=O)Nc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)c1 CHEMBL3684370 -[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL4299211 -[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL4299213 +[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL4299211 +[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL4299213 CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL152355 [O-]/N=C1/c2ccccc2-c2nc3ccc(C(F)(F)F)cc3nc21 CHEMBL4557878 Nc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 CHEMBL1962410 @@ -134,6 +145,7 @@ CC1C(c2ccccc2)O[B-](F)(c2ccccc2)[NH+]1C CHEMBL2373114 C=[N+]([O-])c1cccc(C(COC)Nc2ncnc3c(C(N)=O)cccc23)c1 CHEMBL3680435 COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 CHEMBL468284 [N-]=[N+]=Nc1ccccc1-[n+]1noc([O-])c1Br CHEMBL2005607 +CN1CC2CC(C1)N2c1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)COC3)c2)nc(C2CC2)n1 CHEMBL5070560 NCCCNCc1ccc(NCCCN)[n+]([O-])c1 CHEMBL4070058 C[n+]1ccc(NC(=O)Nc2cccc3ccccc23)cc1 CHEMBL354506 CC(C)(C)Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-] CHEMBL1364630 @@ -153,6 +165,7 @@ COC(=O)c1cc2c3ccccc3[nH]c2c2cn(Cc3ccc(F)cc3)c[n+]12 CHEMBL3426208 COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O CHEMBL1275624 CCCCN(C(C)=O)[S+]([O-])(=NC(=O)N(C(C)=O)c1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL7546 CC(C)c1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1 CHEMBL1532262 +Cc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccc(Br)cn21 CHEMBL4875254 CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc(Cl)cc3)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2229355 CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CN(C)CC3 CHEMBL483374 CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)[n+](Cc3ccccc3)cc21 CHEMBL1095568 @@ -192,8 +205,8 @@ CCOC(=O)c1cc(C(=O)c2ccccc2O)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12 CHEMBL3787788 CC[N+]1=C(/C=C/c2ccc(C)cc2)N(C(C)C)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4300179 COC(=O)C1C(OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CCC1N2C CHEMBL308794 CCn1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21 CHEMBL224630 -CC(C)C(NC(=O)c1ccc(N=[N+]=[N-])cc1)c1nc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cs1 CHEMBL4071825 CC(=O)N1N=C(c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)CC1c1ccc(N(C)C)cc1 CHEMBL4162600 +CC(C)C(NC(=O)c1ccc(N=[N+]=[N-])cc1)c1nc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cs1 CHEMBL4071825 CN(C)c1ccc(-c2cc(-c3ccc(C(=S)N4CCCCC4)s3)cc(-c3ccc(N(C)C)cc3)[s+]2)cc1 CHEMBL2087781 Cc1ccc2[nH]c3c[n+](C)ccc3c2c1 CHEMBL4589452 BrCC[n+]1ccc(-c2cc[n+](CCBr)cc2)cc1 CHEMBL1082752 @@ -211,7 +224,10 @@ CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1oc(=O)oc1C CHEMBL3934478 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(F)cc2F)cn1 CHEMBL1852040 FC(F)(F)c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1 CHEMBL4533681 CC(C)[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 CHEMBL343678 +O=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1 CHEMBL5204493 CC1CCN(c2cc(/C=C/c3cc4ccccc4[nH]3)[n+](C)c3ccccc23)CC1 CHEMBL4547564 +CCCCn1c2c([n+](C3CCC4(CCCCC4)CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4876636 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](N)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5178231 [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-] CHEMBL2057827 C=CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1329757 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCC(=O)O)O2)c(=O)[nH]c1=O CHEMBL164602 @@ -222,6 +238,7 @@ O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL235551 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc([O-])cc6)oc45)c3)oc2c1 CHEMBL1314376 CCCCn1c2cccc3c2[c+]2c4c1cccc4n(CCCC)c1cccc(c12)n3CCCC CHEMBL4526459 [N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c2ccccc12 CHEMBL2003974 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(=O)NCCCNC(=O)OC(C)(C)C)cc1)C=C2C CHEMBL5084843 COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1N1CCOCC1 CHEMBL3425900 COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1 CHEMBL3184987 C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccccc3)[nH]c(=O)c21 CHEMBL3350666 @@ -234,8 +251,11 @@ C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(C)nc4c3)CS[C@H]12)c1csc(N)n1 CHEMBL304803 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl CHEMBL3639397 CC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 CHEMBL341340 +CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCC)c1=O CHEMBL5087305 COc1cc(NS(=O)(=O)c2ccc(OC)c(N=[N+]=[N-])c2)c(OC)cc1Cl CHEMBL4565847 C[n+]1c(-c2ccccc2)cn2c1-c1ccccc1C2 CHEMBL1399306 +COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCC(=O)O)cc2)C(I)=C(c2ccccc2)C1=N3 CHEMBL5076403 +Cc1cc(C)c(-n2c[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)c3c2C(=O)c2ccccc2C3=O)c(C)c1 CHEMBL4867526 Nc1cc2[n+](c3ccc(Cl)cc13)CCc1c-2[nH]c2ccccc12 CHEMBL172957 O=[N+]([O-])c1cc[n+]([O-])c2cccc(Cl)c12 CHEMBL3244955 F[B-](F)(F)COc1ccccc1 CHEMBL2135322 @@ -253,16 +273,21 @@ Cc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCCCC3)cc1 CHEMBL597247 O=C([N-]c1c[n+](N2CCOCC2)no1)C1CCCCC1 CHEMBL2104476 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccccc3C)C2=S)cc1C(F)(F)F CHEMBL3932857 [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(C4CCNCC4)c3Cl)nn12 CHEMBL3699284 +Cc1ccc(I(=O)=O)cc1 CHEMBL119071 [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1 CHEMBL1950508 -C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105043 +C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105043 +Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccc(Cl)cc2)CC1 CHEMBL5185983 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OC(=O)CCC)c(Cl)c3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl CHEMBL3640884 CCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL105502 +COc1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4846843 C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3[te]c-2c1)CCCN5CCC4 CHEMBL508580 CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3[N-]S(=O)(=O)C(F)(F)F)c(Br)c2c1 CHEMBL3989726 CS(=O)(=O)Nc1ccc(Nc2cc(N=[N+]=[N-])nc3ccccc23)cc1 CHEMBL3277326 +COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1 CHEMBL4866411 [O-]/[N+](=C\c1ccc[nH]1)C/C(=N/O)c1cccs1 CHEMBL3209356 O=C(/C=C/c1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3 CHEMBL1510803 Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)[n+]([O-])c1 CHEMBL1834012 +Cc1ccc(C(=O)C[n+]2cc(-c3ccc(-c4ccccc4)cc3)n(C)c2N)cc1 CHEMBL4991097 Cn1ccnc1/[N+]([O-])=C/[N+](=O)[O-] CHEMBL191545 [N-]=[N+]=NCC(O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3142948 Cc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1 CHEMBL2430096 @@ -274,12 +299,12 @@ COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N=[N+]=[N-])cc1)N2C CHEMBL2310852 CNc1ncnc2c1nc(-c1ccco1)n2[C@@H]1O[C@@H]2COP(=O)([S-])O[C@H]2[C@H]1O CHEMBL1923697 CCOC(=O)c1c2ccccc2[n+]([O-])n1CCO CHEMBL1591890 Cc1c(CCCl)c(N=[N+]=[N-])n2c(nc3ccccc32)c1C#N CHEMBL2006414 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc3nccnc3c2)C2C(=O)OC(C)(C)OC2=O)n1C CHEMBL4925130 c1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1 CHEMBL1735871 Cc1ccc(-c2cn3ccccc3[n+]2-c2ccccc2)cc1 CHEMBL601803 COc1ccc(OP(=O)(OCCS(=O)(=O)c2ccccc2)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 CHEMBL3343590 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N3CCCC3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL3581784 Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL2003571 -Clc1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL4302437 CC(OCn1cc[n+](C)c1C(N)=O)C(C)(C)[N+](=O)[O-] CHEMBL280618 c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 CHEMBL507902 Cc1c(Br)c(Br)c(C)[s+]1[O-] CHEMBL1981914 @@ -292,9 +317,9 @@ Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH] Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1F)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1098931 [N-]=[N+]=NCCOCCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 CHEMBL210262 c1cncc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4CC3CCOCC3)cc2)c1 CHEMBL3184975 -CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)Cn1cc(-c2ccc(C(=O)O)cc2)nn1 CHEMBL4081811 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL4081811 Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 CHEMBL4239268 -CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN=[N+]=[N-] CHEMBL1289311 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O CHEMBL1289311 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccncc3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL4551680 [C-]#[N+]c1ccc(C(=O)NC(CC#C)C(=O)NCCC)cc1 CHEMBL4587436 Nc1nc2c(N)[n+]3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350988 @@ -316,8 +341,9 @@ CSc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12 CHEMBL24520 Cc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O CHEMBL540429 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3cc(C)n[nH]3)C2=S)cc1C(F)(F)F CHEMBL3984706 [N-]=[N+]=N[C@@H](CCN1CC[C@H](O)CCC1=O)c1ccccc1 CHEMBL1714789 +CCCCn1c2c([n+](CCCN3CCOCC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4853912 COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL4439812 -C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](N=[N+]=[N-])C[C@H]1C[C@H]3O CHEMBL3105049 +C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105049 N#CN/C(=N\C1CC2CCC1CC2)Nc1ccc(N)[n+]([O-])c1 CHEMBL310424 Cc1c(C(=O)NCc2ccc(Br)cc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1254041 CCCCc1nc(Cl)c(C(=O)Oc2ccc3c(c2)CCC3)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 CHEMBL2079770 @@ -336,10 +362,11 @@ CC(COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-])c1ccccc1 CHEMBL560637 CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 CHEMBL451 C[n+]1ccn(CC[N+](C)(C)C)c1/C=N/O CHEMBL281904 Cc1ccc(-c2cc3c(ccc[n+]3[O-])c(=O)[nH]2)cc1 CHEMBL3589269 -CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338361 CCOC(=O)c1c(NC(=O)/C(=C(\[S-])Nc2ccc(C(C)=O)cc2)[n+]2ccccc2)sc(C(=O)N(CC)CC)c1C CHEMBL1540616 +CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338361 CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O CHEMBL466861 C[S+](N)(=O)CCC(N)P(=O)(O)O CHEMBL2009995 +Brc1cccc2c1[nH]c1c[n+](Cc3cccc4ccccc34)ccc12 CHEMBL5203502 COc1ccc2c(c1)c1c(ccc[n+]1C)n2CCCCCC1CCCCC1 CHEMBL1782757 COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21 CHEMBL3605362 [N-]=[N+]=NCCO[C@H]1C[C@H](C(=O)NCc2ccc(CO)cc2)[C@@H](C(=O)NCc2ccc(CO)cc2)C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O CHEMBL3121700 @@ -356,7 +383,7 @@ O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCN(CCCN3CCN(/[N+]([O-])=N/Oc4ccc([N+](=O)[O- O=[Se](=O)(CCCl)c1ccccc1 CHEMBL38761 COC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL558643 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cccc2ccccc12 CHEMBL1087161 -CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1)N1CCC1 CHEMBL4106759 +CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1)N1CCC1 CHEMBL4106759 COc1cccc(-c2nc(N=[N+]=[N-])c3cc(OC)c(OC)cc3n2)c1 CHEMBL1933439 CCCCCCCCNc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4638068 CN(C)c1ccc(C=CC=Cc2cccc[n+]2C)cc1 CHEMBL1744496 @@ -373,17 +400,20 @@ CNC(=O)NCC[n+]1ccc2c(C(=O)OC)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL3290755 CC(=O)OC1C(C)OC([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)C(OC(C)=O)C1OC(C)=O CHEMBL24365 Nc1c(C(=O)Nc2ccccc2O)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1967973 [N-]=[N+]=CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1385854 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] CHEMBL4854955 [N-]=[N+]=Nc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 CHEMBL102223 +C[C@H](NS(=O)(=O)c1cccc2c1N=S=N2)C(=O)Nc1cccc(F)c1 CHEMBL4913168 Cc1ccc([B-]2(c3ccc(C)cc3)[NH2+]CCO2)cc1 CHEMBL2386009 O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c1 CHEMBL3248130 COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 CHEMBL4455869 CCN1c2cc(N=[N+]=[N-])ccc2N(C)C(=O)c2cccnc21 CHEMBL74690 Cc1cc(-c2ccc(O)cc2)n[n+](CCCC(=O)O)c1N CHEMBL83691 CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](C)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)N=[N+]=[N-] CHEMBL2022460 -[N-]=[N+]=Nc1[nH]ccc2ncnc1-2 CHEMBL33670 Fc1ccc(-[n+]2nc(-c3cccc4ccccc34)nn2-c2ccccc2)cc1 CHEMBL257496 +[N-]=[N+]=Nc1[nH]ccc2ncnc1-2 CHEMBL33670 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(OCC(F)(F)F)cc12 CHEMBL58014 COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)c3cc4ccccc4[nH]3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 CHEMBL15643 +[N-]=[N+]=NCCCCCCCCN1[C@@H]2[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]21 CHEMBL5189090 CC[n+]1c(C)n(-c2ccccc2)c2ccc(C3Nc4ccccc4S3)cc21 CHEMBL599720 C#CCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL4747937 CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2N)cc1 CHEMBL3230775 @@ -395,6 +425,7 @@ CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2415073 C[n+]1c2ccc(F)cc2c(Cl)c2[nH]c3ccccc3c21 CHEMBL1185536 CCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338376 [N-]=[N+]=NCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1 CHEMBL2113102 +O=C(O)c1cc(O)c(=O)c2c(O)c(O)cc(-c3ccccc3)c2c1 CHEMBL5171658 Cc1cc2c(c(=O)o1)C(/C=C/C=C1/N(C)c3ccccc3C1(C)C)=[O+][B-](F)(F)O2 CHEMBL514856 CCOC(=O)C(CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1 CHEMBL1774713 Cc1cn(C2CC(N=[N+]=[N-])C(CCP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL108255 @@ -405,7 +436,7 @@ C/C(N)=[N+](/C)[O-] CHEMBL1971812 N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)cc1 CHEMBL3184390 Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2Cc1c2c(cc3c1OCC3)OCC2 CHEMBL4117755 Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 CHEMBL4249808 -[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@@H]21)C3 CHEMBL500612 +[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3 CHEMBL500612 CCN(CC)CCNc1n[n+]([O-])c2ccc(C(C)(C)C)cc2[n+]1[O-] CHEMBL241418 COc1ccccc1COC(=O)C1C=NN2c3cc(Cl)ccc3[N+]([O-])=NC12 CHEMBL348367 [N-]=[N+]=NC[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-] CHEMBL4529343 @@ -442,6 +473,7 @@ c1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1 CHEMBL1214296 CC1(C)N(O)C(c2ccc(OCCNC(=O)CC[C@H](N)C(=O)N[C@H](CS)C(=O)NCC(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL493201 CCCCCCCOc1ccc2c3cc[n+]4nc(CC)c(CC)cc4c3n(C(=O)OC(C)(C)C)c2c1 CHEMBL87749 COc1ccc(-c2ccc(C(=O)C=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 CHEMBL1974128 +C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(Cl)cc2=O)C2(CCCC2)C1 CHEMBL5077632 CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1 CHEMBL1717607 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NCCc3ccc(O)cc3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL4642407 Cn1cnc(S[C@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@H](N)C(=O)O CHEMBL3391807 @@ -460,10 +492,13 @@ Cc1noc(-c2cnn3c2n[n+]([O-])c2ccc(OCc4ccncc4)cc23)n1 CHEMBL2348534 [N-]=[N+]=Nc1c(F)c(F)c(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c(F)c1F CHEMBL340036 CCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL448068 Cc1cc2[n-]c3c4ccccc4[s+]cc3c2cc1C CHEMBL2297172 +CCN(CC)c1ccc(/C=C/C2=[O+][B-](F)(F)OC(/C=C/c3ccc(N(CC)CC)nc3)=C2CCCOc2c(C)cccc2C)cn1 CHEMBL5201122 C/C(=N\N=C(/S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-] CHEMBL354755 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Oc3cncc(Cl)c3)O2)c(=O)[nH]c1=O CHEMBL551361 [N-]=[N+]=NC1(c2ccccc2)C(=O)c2cccc3c2N(CCC3)C1=O CHEMBL1972980 +C(=C/c1ccnc2ccccc12)\c1ccc(-[n+]2cc[n+](-c3ccc(/C=C/c4ccnc5ccccc45)cc3)cc2)cc1 CHEMBL1879149 Cc1nnc(C)[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 CHEMBL1632539 +C[n+]1c(/C=C/c2ccc([N+](=O)[O-])cc2)sc2ccccc21 CHEMBL4871923 Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL4059671 Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 CHEMBL4286522 CS(=O)(=O)OCCC[Se](=O)(=O)c1ccccc1 CHEMBL39437 @@ -483,7 +518,6 @@ CC(C)N(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 CHEMBL3272513 c1ccc(COc2ccc(-c3nn(-c4ccc(OCc5ccccc5)cc4)[n+](-c4ccccc4)n3)cc2)cc1 CHEMBL270413 COc1ccc(C(=O)C[n+]2ccn(C(C)c3ccc4oc5ccccc5c4c3)c2)cc1 CHEMBL2408365 CCCC[N+]1=C(/C=C/c2ccc(N(CC)CC)cc2)C(C)(C)c2ccccc21 CHEMBL2203332 -C(=C/c1ccnc2ccccc12)\c1ccc(-[n+]2cc[n+](-c3ccc(/C=C/c4ccnc5ccccc45)cc3)cc2)cc1 CHEMBL1879149 CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL229144 CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)cc1 CHEMBL3230789 CC[n+]1c(/C=C2\Sc3ccccc3N2CCC(=O)O)sc2ccccc21 CHEMBL191140 @@ -506,6 +540,7 @@ Cc1ccc2c(c1)-c1c3c(cc(C)cc3c3cc(C)ccc3[n+]1C)N2C CHEMBL158365 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C3 CHEMBL59877 CC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(/C(C)=N/NC(=N)N)cc3)c(N)c2)c2cc(N)ccc21 CHEMBL3230815 CCOC(=O)C(=[N+]=[N-])C(=O)Nc1nn2nnnc2c2ccccc12 CHEMBL1967425 +CCCc1n(CCc2ccccc2)c(C)c(CC)[n+]1CCc1ccccc1 CHEMBL5201592 CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1 CHEMBL48015 CC[n+]1ccn(CC(O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL348990 C[n+]1cc2c(c3ccccc31)Nc1cc(OCCN3CCCCC3)ccc1S2 CHEMBL4302536 @@ -524,13 +559,15 @@ C[C@@H]1CN(c2c(Cl)c[n+]([O-])c3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)( COc1cccc2c1N(C(=O)CCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21 CHEMBL4469458 [O-]/N=N/c1cnccn1 CHEMBL2079811 CC[n+]1ccc(NC(=O)c2ccc3cc(OC)ccc3c2)cc1 CHEMBL4747204 -O=[N+]([O-])c1ccc2c(c1)=[N+]([O-])C1(CCCCC1)[N+]=2[O-] CHEMBL1526036 +CCc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4865030 [O-][n+]1nc2ccnn2c2cc(N3CCOCC3)ccc21 CHEMBL485379 +O=[N+]([O-])c1ccc2c(c1)=[N+]([O-])C1(CCCCC1)[N+]=2[O-] CHEMBL1526036 O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2ccccc2oc1=O CHEMBL2205573 -[N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN=[N+]=[N-] CHEMBL3589567 +[N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O CHEMBL3589567 [O-]/N=C/c1cnns1 CHEMBL3250339 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](F)[C@@H]1O CHEMBL1911833 C/C(=N\NC(=O)c1c(C)n(Cc2ccccc2)c[n+]1[O-])c1ccccc1 CHEMBL2386436 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4ccc(F)cc4)c3c[n+]1CC2 CHEMBL5222842 [O-][s+]1c2c(Cc3ccccc3)c(Cc3ccccc3)c1CCc1cccc(c1)CC2 CHEMBL1993032 CN(C)c1ccc(/C=C/c2sc3ccc(F)cc3[n+]2Cc2ccccc2)cc1 CHEMBL1944963 C/C(=N\N=C(/S)N1CCCC1)c1cccc[n+]1[O-] CHEMBL173324 @@ -547,6 +584,7 @@ N=C(N)SCc1cccc2c1-c1c(CSC(=N)N)cccc1-2 CHEMBL2058879 [C-]#[N+]c1ccc2c(c1)[C@]1(N=C(N)N(Cc3ncccn3)C1=O)[C@]1(CC[C@H](OC)[C@H](CC)C1)C2 CHEMBL4109501 [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnn(C)c5)C4)c3C2)cnc1OC CHEMBL3643383 Nc1c(-c2cn(Cc3ccccc3)c3ccccc23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2001431 +Cc1cn([C@H]2C[C@H](Nc3c([O-])c(=O)c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL4849126 [C-]#[N+]c1ccc(CCc2cccc([N+]#[C-])c2)cc1 CHEMBL4796799 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CN2)c1C CHEMBL4115667 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CN2)c1C CHEMBL4111740 @@ -569,16 +607,19 @@ COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3[N+](=O)[O-])cc1)C2=O CHEMBL3629925 [N-]=[N+]=NCCOCCNC(=O)CCCn1cc(CS(=O)c2nnc(-c3ccc(F)cc3)o2)nn1 CHEMBL3186519 CC1=C(I)C(C)=[N+]2C1=C(CCC(=O)O)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL1092469 Cc1cccc(-[n+]2c(-c3cccc(Br)c3)[nH]c3nc4ccccc4nc32)c1 CHEMBL1379115 +CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(C#N)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1 CHEMBL4868673 O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 CHEMBL566506 CCOc1ccc(C2(O)C(C)N3C(=[N+]2c2ccc(OC)cc2)CCc2ccccc23)cc1 CHEMBL4521152 O=C(c1ccco1)c1c(C(F)(F)F)nc2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-] CHEMBL3752598 Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(OC(F)(F)F)cc1)c(C#N)[n+]2[O-] CHEMBL490275 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C CHEMBL4174166 [3H][C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]2(C)[C@@]1([3H])C(C)=O CHEMBL4168866 +CCCCCCCCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4870022 COc1cc(/C=C/C(=O)c2cccc(N=[N+]=[N-])c2)ccc1O CHEMBL1778165 O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1 CHEMBL2335328 [C-]#[N+]C1=C(C)Nc2oncc2C1c1ccc2[nH]nc(C)c2c1 CHEMBL3678509 CCCC[n+]1c(/C=c2\s/c(=C\C=C3/SCCN3CC)c(=O)n2CC)sc2c3ccccc3ccc21 CHEMBL30750 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F CHEMBL5189490 O=C(CCCOC(=O)c1cccc2c1no[n+]2[O-])NO CHEMBL3594298 CC1=C(CCC(=O)OCO/[N+]([O-])=N/N2CCCCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4164406 Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350953 @@ -589,13 +630,17 @@ COc1ccc2c(c1)c1cc[n+]([O-])c3ccc(=O)n2c13 CHEMBL4242166 CCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL249833 CN(C)C(=O)Oc1cccc(-c2cn3c(Cl)cccc3[n+]2C)c1 CHEMBL1085279 O[C@@]1(c2ccc3c(c2)OCO3)C[n+]2cccnc2N1Cc1ccc2c(c1)OCO2 CHEMBL1814237 +C[C@@H](C1CC1)N(C1CC1)S(=O)(=O)c1cccc2c1N=S=N2 CHEMBL4956596 [C-]#[N+]c1cnc2c(Nc3nc(C)n(C)n3)nc(Nc3ccc4c(c3)c(C#N)nn4C[C@@H](C)O)nn12 CHEMBL3699290 CSC[C@H]1O[C@@H](n2cnc3c(N)nc(N=[N+]=[N-])nc32)[C@H](O)[C@@H]1O CHEMBL4095187 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(Cl)c2C1=O CHEMBL5196851 +CCCCCC[n+]1c2c(n(CCCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4849847 O=C(O)c1cc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])ccc1O CHEMBL155879 COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2 CHEMBL586465 Oc1c2cccc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2 CHEMBL136488 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCBr CHEMBL305914 COc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-] CHEMBL393895 +O=C(COc1cccc2c1N=S=N2)Nc1ccc(F)cc1 CHEMBL4889087 CCOC(=O)Cn1nnc2cc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])ccc21 CHEMBL1999029 CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1 CHEMBL1740696 Cc1cc(N(C)C)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N(C)C)c2ccccc21 CHEMBL2009446 @@ -649,19 +694,21 @@ CN1C=CC(=Cc2sc3ccccc3[n+]2C)C=C1 CHEMBL585844 C[n+]1ccc(N)c2ccccc21 CHEMBL4116182 CC[n+]1ccccc1/C=C/Nc1ccccc1 CHEMBL1304279 c1ccc2c(c1)[nH]c1ccc3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8[nH]c9ccccc9c8c7c6)CC5)CC4)cc3c12 CHEMBL26943 -C[n+]1cn(C(C(=O)c2ccccc2)c2ccccc2)c2nc(N)nc([O-])c21 CHEMBL3086489 CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCOCC1 CHEMBL3883482 +C[n+]1cn(C(C(=O)c2ccccc2)c2ccccc2)c2nc(N)nc([O-])c21 CHEMBL3086489 +Cn1n[n+](CC#N)c(C(=O)Nc2ccccc2)c1[O-] CHEMBL4950228 CCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338360 CCOc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N\OCCCc2ccccc2)cc1 CHEMBL1986046 CC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CC)cc3)cc2)cc1 CHEMBL3230736 C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[n-]1)C1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O CHEMBL2028351 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NC4CC4)nc(Cl)nc32)O[C@@H]1CO CHEMBL592276 Cn1c(/C=[N+](/C)[O-])cnc1[N+](=O)[O-] CHEMBL3247253 -CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(N=[N+]=[N-])cc3)C[C@H]21 CHEMBL2334199 +CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(N=[N+]=[N-])cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O CHEMBL2334199 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(C)CCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F CHEMBL509911 +Cc1ccc2[nH]c3cc[n+](C)cc3c2c1 CHEMBL4865927 CCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4582800 -C[n+]1c2ccc(Br)cc2cc2[nH]c3ccccc3c21 CHEMBL325991 C[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 CHEMBL2008330 +C[n+]1c2ccc(Br)cc2cc2[nH]c3ccccc3c21 CHEMBL325991 Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C(C)C CHEMBL3981276 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(C3CC3)nn2)[C@@H](F)[C@@H]1O CHEMBL4289511 COc1ccc2c(c1)n(C)c1nc(-c3ccccc3)nc(=O)c-1[n+]2[O-] CHEMBL225400 @@ -685,8 +732,8 @@ CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O CHEMBL1430659 O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 CHEMBL433726 O=C(O)C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 CHEMBL1207727 O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1N1CCN(c2ccccc2)CC1 CHEMBL1583193 -CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL2287013 -CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL2287012 +CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL2287013 +CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL2287012 Cc1cn([C@@H]2C=C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL1169497 Cc1cn([C@H]2C=C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL1169498 Cc1ccc(Nc2cc3c(cc2C#N)[n+]([O-])c2cc(Cl)ccc2[n+]3[O-])cc1 CHEMBL421455 @@ -705,20 +752,22 @@ COc1ccc(C(=O)C[n+]2cn(Cc3cc4ccccc4o3)c3ccccc32)cc1 CHEMBL2430089 Cc1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1 CHEMBL2087770 COc1ccc(-c2cn3c([n+]2-c2c(C)n(C)n(-c4ccccc4)c2=O)CCCCC3)cc1 CHEMBL1562953 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)c(Cl)c1 CHEMBL1814206 +CCC(C)[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4877597 C[C@H]1O[C@@H]2[C@@H](Oc3nc(N)c(F)c[n+]32)[C@@H]1O CHEMBL3250644 CCCCCCCCCCC[n+]1ccn(CCCCCCCCCCn2cc[n+](CCCCCCCCCCC)c2)c1 CHEMBL4651143 Cc1ccc2c(c1)[n+]([O-])c(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c(C)[n+]2[O-] CHEMBL3793655 +COc1cccc(Cn2c[n+](Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1 CHEMBL5095686 [S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1 CHEMBL1269853 Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1 CHEMBL516030 O=[N+]([O-])c1ccc2c3ccccc3[s+]([O-])c2c1 CHEMBL1410869 CC(=O)Nc1ccc(OC(=O)N2CCN(/[N+]([O-])=N/Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1 CHEMBL1901971 CC1CCCC(C)N1/[N+]([O-])=N/[O-] CHEMBL255330 Cc1nc2c(c([O-])c1Cl)-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1C2=O CHEMBL526773 -C[n+]1nn(Cc2ccc(F)cc2F)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4790217 +C[n+]1nn(Cc2ccc(F)cc2F)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4790217 CCCn1c2c([n+](CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4442146 O=Cc1cc(OCc2ccccc2)ccc1[B-](F)(F)F CHEMBL1906369 -COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL449174 CCCN(CCC)C1CCc2cccc(OC(=O)C=[N+]=[N-])c2C1 CHEMBL176446 +COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL449174 Cc1c(Cl)cccc1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1 CHEMBL1540053 CCCC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1 CHEMBL2019070 Cc1cn(C2CC(N=[N+]=[N-])C(CCP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL108712 @@ -727,6 +776,7 @@ CN(C)/[N+]([O-])=N\Oc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL377341 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OCSc3ccccc3CNCCC(N)=O)O2)c(=O)[nH]c1=O CHEMBL4760749 C[S+](=N)([O-])c1cc2nc(C(=O)O)cn2c2ccccc12 CHEMBL1627238 CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1 CHEMBL376281 +O=C(O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O CHEMBL5182111 [O-][n+]1nc(Nc2ccccc2)[n+]([O-])c2ccccc21 CHEMBL369752 [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c(N)ncnc21 CHEMBL3142828 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cn4)C[C@H]3CO2)c1C CHEMBL3950382 @@ -741,7 +791,7 @@ CCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccc(C(C)(C)C)cc1 CHEMBL4300760 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCNCc1ccccc1 CHEMBL311630 CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1 CHEMBL507204 CN(C)CCCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 CHEMBL3814908 -Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 CHEMBL4525552 +Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 CHEMBL4525552 COc1cc(/C=C/C(=O)c2c([O-])on[n+]2-c2ccccc2)ccc1O CHEMBL2001877 CC1(Cc2ccc(Cl)cc2)[N+]([O-])=c2ccccc2=[N+]1[O-] CHEMBL568901 N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CCCc1ccccc1 CHEMBL2178958 @@ -749,6 +799,7 @@ CCc1cc2oc(=O)c(C#N)c([O-])c2cc1CC CHEMBL3251821 C=C(N=[N+]=[N-])c1cn(COC(CO)CO)c(=O)[nH]c1=O CHEMBL64724 N#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1 CHEMBL3357957 O=C[n+]1cccn1-c1cc2c(cc1Cl)NC(C(=O)O)n1nc(C(=O)O)cc1-2 CHEMBL131614 +O=I(=O)c1ccccc1 CHEMBL325174 COCCNC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c1cc(C#N)c(N)cc1[n+]2[O-] CHEMBL125156 N#Cc1ccc(/C=[N+](/C=c2ccc(=C=[N-])cc2)N(CCO)C2=NCCN2)cc1 CHEMBL3349324 Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2nc[n+]1[O-] CHEMBL3272478 @@ -756,24 +807,27 @@ COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=[N+]=[N-])cc2)n1 CHEMBL4216025 COc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 CHEMBL3934141 CC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1 CHEMBL1344126 COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN=[N+]=[N-])C2=O CHEMBL2312898 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 CHEMBL3559611 -Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)[O-])C(C)(C)S[C@H]45)cc3)=[N+]1[B-]2(F)F CHEMBL1255950 -Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)cc3)=[N+]1[B-]2(F)F CHEMBL2097047 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc(=O)[nH]c1=O CHEMBL3559611 +Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)[O-])cc3)=[N+]1[B-]2(F)F CHEMBL1255950 +Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)cc3)=[N+]1[B-]2(F)F CHEMBL2097047 CC(C)c1cc[n+](-c2[n-]c(=O)sc2C=O)cc1 CHEMBL1561530 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)Cc3ccccc3)cc2)n2c1CCC2 CHEMBL2008349 -COC(=O)CCC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12 CHEMBL608732 CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccc(N=[N+]=[N-])cc4)ccc2CC3)cc1 CHEMBL3905767 +COC(=O)CCC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12 CHEMBL608732 CCOP(=O)(OCC)C(N(OC(C)n1cc[n+](C)c1)C(C)(C)C)C(C)(C)C CHEMBL4467693 CCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)c2ccccc21 CHEMBL1900027 O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)c1ccc2c(c1)OCCO2 CHEMBL1508738 C[n+]1cccc2ccc(N)cc21 CHEMBL4115945 Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1090165 +CNC(=O)c1c(C)n(C)c2cc(C)cc[n+]12 CHEMBL4908309 CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(F)(F)F)c2=O)C1=O)c1csc(N)n1)C(=O)[O-] CHEMBL2016840 O=S(=O)(N/N=C/c1cc(N2CCOCC2)cc[n+]1[O-])c1ccccc1 CHEMBL3248139 CN1CCN(c2ccc3nc(-c4ccc(OCCN=[N+]=[N-])cc4)[nH]c3c2)CC1 CHEMBL4089179 CCOC(=O)c1c[nH]c2c(ccc3c([N+](=O)[O-])cc[n+]([O-])c32)c1=O CHEMBL4785865 CC1(C)C(Cc2ccc(Cl)cc2)C(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4789400 +CCCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4868992 C[n+]1c(-c2ccc(/C=N/Nc3ccnc(N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 CHEMBL3391796 +C[C@@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1c[n+](COC(=O)OC2COCOC2)cn1)c1ccc(F)cc1F CHEMBL5221380 CC(C)c1ccc(N2CC(CN=[N+]=[N-])OC2=O)cc1 CHEMBL294945 [C-]#[N+][C@@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1 CHEMBL3699478 [C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1 CHEMBL3647928 @@ -784,12 +838,14 @@ O=c1c2ccccc2[s+]([O-])n1-c1ccc(Cl)cc1 CHEMBL1718325 [O-][s+]1nc(NCCCN(Cc2cccs2)c2ccccn2)c(NCc2ccccc2)n1 CHEMBL529404 O=C([N-]S(=O)(=O)c1ccc(-c2cc(Cl)c3ccc(Cl)cc3n2)cc1)c1ccc(C(=O)[O-])nc1 CHEMBL1744253 CCCCCCCCCCCCC[S+](C)(=N)[O-] CHEMBL1627198 +c1ccc(O[B-]23n4c5c6ccccc6c4N=c4c6ccccc6c(n42)=NC2=[N+]3C(=N5)c3ccccc32)cc1 CHEMBL5084801 Cc1c(Cc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774807 Nc1n[n+]([O-])c2cnccc2[n+]1[O-] CHEMBL1991792 [N-]=[N+]=Nc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1 CHEMBL611304 O=C([N-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21)Nc1ccccc1 CHEMBL318940 COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1 CHEMBL4450886 Cc1cc2c(cc1C)[n+](Cc1ccc(Br)cc1)cn2Cc1c2c(cc3c1OCC3)OCC2 CHEMBL4116807 +Cc1cc(/C=C/c2ccc(N(C)C)o2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5183198 C[n+]1c2ccccc2c(NCC(=O)NCC(=O)NC(Cc2c[nH]cn2)C(=O)O)c2oc3ccccc3c21 CHEMBL4116309 CCN(CC)c1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1 CHEMBL3581783 Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL2006107 @@ -817,7 +873,7 @@ CSc1ccc(/C=C/c2ccc3c(c2)c(NCCN2CCN(C)CC2)c2oc4ccccc4c2[n+]3C)cc1 CHEMBL4302038 Cc1cc2c(cc1C)[n+]([O-])c1c(O)cccc1[n+]2[O-] CHEMBL4741815 Cc1c(C(=O)CSc2nc3ccccc3s2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828064 Cn1nc[n+](C)c1CC(C)(C)N(Cl)Cl CHEMBL541452 -C[n+]1nn(Cc2c(F)cccc2Cl)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4745180 +C[n+]1nn(Cc2c(F)cccc2Cl)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4745180 CC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL264672 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C(C)c4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3950059 [N-]=[N+]=NCc1nc(N)c2c3c(sc2n1)CCCC3 CHEMBL2005095 @@ -830,13 +886,14 @@ Cc1cn([C@@H]2O[C@H](CI)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O CHEMBL102479 CCC1C(=O)N2C=CSC2=[N+](Cc2ccc(-c3ccccc3)cc2)C1=O CHEMBL23149 Cc1cccc(-n2nc([N+](=O)[O-])c(NCc3cccnc3)[n+]2[O-])c1 CHEMBL1416252 CC1=C/C(=C/c2oc3ccccc3[n+]2C)C(C#N)=C2Sc3ccccc3N12 CHEMBL1198471 +[N-]=[N+]=Nc1cc(F)c(F)c(B(O)O)c1 CHEMBL5185524 CCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCCC)c5ccccc45)cc3)cc2)cc1 CHEMBL3230742 COc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O CHEMBL20117 +COc1cc(/C=C/c2noc(/C=C/c3ccc(O)c(OC)c3)c2/N=N/C2=C=C=C(S(=O)(=O)Nc3cc(C)on3)C=C2)ccc1O CHEMBL2387759 CCC1(N=[N+]=[N-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CHEMBL174102 CCCC[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N CHEMBL3357469 CCCN(CCC)c1ccc2nc3ccc(N4CCSCC4)cc3[o+]c2c1 CHEMBL482719 CC1=CC(C)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(C#CC[N+](C)(C)C)C#CC[N+](C)(C)C CHEMBL4798565 -COc1cc(/C=C/c2noc(/C=C/c3ccc(O)c(OC)c3)c2/N=N/C2=C=C=C(S(=O)(=O)Nc3cc(C)on3)C=C2)ccc1O CHEMBL2387759 [N-]=[N+]=NCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O CHEMBL4281622 CC1(C)[N+]([O-])=c2ccc(COc3ccccc3/C=N\NC(=S)Nc3ccccc3)cc2=[N+]1[O-] CHEMBL3347373 CN(C)c1cc[n+](Cc2ccc(-c3ccc(CNc4cccc(O)c4)cc3)cc2)cc1 CHEMBL2441708 @@ -850,21 +907,24 @@ Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1 CHEMBL1398693 C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc4ccc(C(=O)N/N=C/c5cc[n+](C)cc5)nc4c3n2)cc1 CHEMBL4530664 CCn1c(/C=C/C=c2/c3cccc4cccc(c43)n2C)[n+](CC)c2cc3ccccc3cc21 CHEMBL23181 CCN(CC#Cc1ccccc1N=[N+]=[N-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 CHEMBL15811 -CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 CHEMBL2105940 CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 CHEMBL2074588 +CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 CHEMBL2105940 O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 CHEMBL2107265 [O-]c1ccc2c3c1c1cc4c(cc1c[n+]3CC2)OCO4 CHEMBL4206160 O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774811 COc1ccc(C[n+]2ccc3c4c(cc(OC)c(OC)c42)C=CN3Cc2cc(OC)c(OC)c(OC)c2)cc1O CHEMBL301950 -Nc1cc[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C(=O)[O-] CHEMBL1276154 CC[n+]1c(C)cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5CC)n3)ccc21 CHEMBL2298050 +Nc1cc[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C(=O)[O-] CHEMBL1276154 O=[N+]([O-])c1cnc2c(c1)[n+]([O-])c1n2CCc2ccccc2-1 CHEMBL1929069 CN(C)c1ccc(-c2cc(-c3ccc(C(=S)N4CCCCC4)s3)cc(C(C)(C)C)[s+]2)cc1 CHEMBL2087774 CC1(C)[N+]([O-])=C2CCCCC2=[N+]1[O-] CHEMBL1508226 Cn1c(N)c(CCCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 CHEMBL261431 +CC1=C(I)C(C)=[N+]2C1=C(c1cc[n+](C)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5095602 N#[N+]c1ccc(Nc2ccccc2)cc1 CHEMBL1790037 Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1 CHEMBL4760808 CCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1 CHEMBL4565280 +COc1ccc(-c2sc([S-])n[n+]2C(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-] CHEMBL2234900 +Clc1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4847522 CCOc1cccc2[s+]snc12 CHEMBL1998670 COc1cc(OC)cc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)c1 CHEMBL4781581 NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-] CHEMBL1358557 @@ -880,9 +940,11 @@ Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O CHEMBL43357 Cc1ccc2[nH]c([N-]C#N)nc2c1 CHEMBL535221 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CCC1CCCCC1)cn2C CHEMBL391319 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C CHEMBL3659162 +CCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21 CHEMBL4857769 O=C1NCc2ccc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21 CHEMBL4094452 [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCC3 CHEMBL483364 [C-]#[N+]c1cccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C CHEMBL3913289 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H]4CC[C@@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5200068 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)O)=[N+]1[B-]2(F)F CHEMBL4546022 CC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1084167 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCBr)c1=O CHEMBL39574 @@ -892,7 +954,8 @@ C[n+]1c2ccccc2c(Nc2ccc(OC(F)(F)F)cc2)c2oc3ccccc3c21 CHEMBL4117300 Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL370040 Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(N=[N+]=[N-])cc3)C1=N2 CHEMBL4166562 CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)OCCO)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL200532 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4546496 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4546496 +CCCCCCCCCCn1cc[n+](CN2C(=O)c3ccccc3C2=O)c1C CHEMBL5184900 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C CHEMBL565368 COc1cc(C(=O)C[n+]2ccc3c(c2)[nH]c2ccccc23)cc(OC)c1OC CHEMBL4115941 CCCN(CCC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL239112 @@ -900,6 +963,7 @@ CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)ON2C(=O)CCC2=O)cc1 CHEMBL1774209 Cc1cc2c(cc1C)[n+]([O-])c(C(F)(F)F)c(C(=O)c1cccs1)[n+]2[O-] CHEMBL394133 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1cccc2ccccc12 CHEMBL3248592 N#Cc1c[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL138759 +CCCCCCCCn1c2c([n+](CCCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4859151 CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1C CHEMBL2334998 CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 CHEMBL2103936 CC[N+]1=C(/C=C/c2ccc(O)c(OC)c2)N(C2CC2)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4302687 @@ -919,15 +983,18 @@ COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1 CHEMBL1542100 c1ccc([B-]23OCC[NH+]2CCO3)cc1 CHEMBL1169445 N#CN/C(=N\CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])NCCCCOc1cccc(CN2CCCCC2)c1 CHEMBL71009 COc1cc(CN2C=Cc3cc(OC)c(OC)c4c3c2cc[n+]4-c2ccccc2)cc(OC)c1OC CHEMBL301500 -[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(CC/C=C\CCCCN[C@@H]32)C4)c2[nH]c3ccccc3c2CC1 CHEMBL4300274 +[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(CC/C=C\CCCCN[C@H]23)C4)c2[nH]c3ccccc3c2CC1 CHEMBL4300274 CC(=O)SCCOP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL1161021 -C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]21 CHEMBL491171 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 CHEMBL2234907 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCNC(C)C3)c(F)cc2[n+]1[O-] CHEMBL4863539 +C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]12 CHEMBL491171 COc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C CHEMBL1459813 COc1ccc(-c2nn(-c3ccccc3)cc2CN=[N+]=[N-])cc1 CHEMBL4213634 C/C(=N\NC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1 CHEMBL3230808 -Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(N=[N+]=[N-])ccc3nc-2c1=O CHEMBL39051 Cc1sc([S-])n[n+]1C(=O)c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 CHEMBL2234022 +Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(N=[N+]=[N-])ccc3nc-2c1=O CHEMBL39051 CN(C)c1ccc(-c2[nH]c(=O)c3ccccc3[n+]2C)cc1 CHEMBL1992573 +COc1ccc2c(c1)[n+](C)c(C)c1cccn12 CHEMBL4854576 Nc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(N)cc2)cc1 CHEMBL389170 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3)cc2N)cc1 CHEMBL3230774 C[S+](C)([O-])=NS(=O)(=O)c1ccc(Cl)cc1 CHEMBL1462277 @@ -972,20 +1039,22 @@ C[C@@H]1[C@H](c2ccccc2)O[B-]2(c3ccc(Br)cc3)OC(=O)C[N+]12C CHEMBL2310992 [O-][n+]1n[nH]c2c(Cl)c3nccc(O)c3cc21 CHEMBL1940439 COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C(C)C)nn12 CHEMBL2425752 COc1ccccc1S(C)(=O)=Nc1ccc2c(c1)CN(C)C(=O)N2 CHEMBL4785336 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cnnn3Cc3ccccc3)CCCN21 CHEMBL4849045 CC(/N=C(\NC#N)Nc1ccc(N)[n+]([O-])c1)C(C)(C)C CHEMBL83478 O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(C(F)(F)F)c1 CHEMBL3247923 +O=[N+]([O-])c1ccc(I(=O)=O)cc1 CHEMBL118424 Cc1cc2c(cc1C)[n+](N)cn2Cc1ccc(Cl)cc1 CHEMBL2270469 [N-]=[N+]=NCC1OC(SC/C=C/c2ccccc2)C(O)C(O)C1O CHEMBL163818 [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21 CHEMBL179611 Cc1cc2c(cc1Sc1ccccc1)[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-] CHEMBL262366 [C-]#[N+]c1cc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)ccc1C(F)(F)F CHEMBL4115219 -CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091727 +CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091727 CCCCCCCCCCCCCCCC[N+](C)(C)[BH2-][N+](C)(C)C CHEMBL4760554 C[n+]1c(/C=C/c2ccc(/C=N/NC(=N)N3CCCC3)cc2)cn2ccccc21 CHEMBL101363 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C CHEMBL3659171 CCCCCCC[n+]1ccn(CC(=O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL422888 -CCN1C(=O)C(C(C)C)C(=O)[n+]2ncsc21 CHEMBL160128 NCCCNCCCCNCCCNC(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 CHEMBL4441151 +CCN1C(=O)C(C(C)C)C(=O)[n+]2ncsc21 CHEMBL160128 Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1 CHEMBL1797145 Cc1cn(C2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NC(C)C)O2)c(=O)[nH]c1=O CHEMBL1160395 COc1ccc2cc3[n+](c4c2c1N(CCCN1CCOCC1)C=C4)CCc1cc2c(cc1-3)OCO2 CHEMBL1770611 @@ -1006,10 +1075,12 @@ FC(F)(F)c1ccc2c(c1)[n+](Cc1ccccc1)c1n2CCCCC1 CHEMBL1586547 CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1 CHEMBL1290380 Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1Cl CHEMBL101061 CCO[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 CHEMBL341598 +CCCn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4875733 c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1 CHEMBL164952 CN(C)CCCNc1c2ccccc2[n+]([O-])c2ccccc12 CHEMBL3391831 CCC(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(OC)cc2[n+]1C CHEMBL1725987 CCN(CCn1cc[n+](C)c1/C=N/O)S(=O)(=O)C(F)(F)F CHEMBL280637 +C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)c2oc3ccccc3c21 CHEMBL5188921 Cc1c([N-]C(=O)Nc2ccc(Br)cc2)sn[n+]1C CHEMBL1346493 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)c(N)c2)cc1 CHEMBL3230821 CN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21 CHEMBL367926 @@ -1021,12 +1092,13 @@ Cc1c(C(=O)CSCCNC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828617 C[n+]1c(-c2ccccc2)nn(CC(=O)CCc2ccccc2)c1-c1ccccc1 CHEMBL1214234 CN(C)CCCn1cc[n+](C)c1/C=N/O CHEMBL28710 COc1ccc(-c2ccc3c(c2)n2ncc(-c4ccsc4)c2n[n+]3[O-])cc1 CHEMBL1784290 +CC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CC)c4)cc3)cc2)c1 CHEMBL5221362 +C[n+]1c2ccccc2c(NCC(=O)CNC(=O)CN)c2oc3ccccc3c21 CHEMBL5195420 Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1 CHEMBL3814090 C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2 CHEMBL1343490 COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccnn12 CHEMBL2425748 C=CCn1c[n+](CC(=O)c2ccc(Br)s2)c2ccccc21 CHEMBL1580948 CCc1cc(-c2ccc(Cl)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL128859 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 CHEMBL2234907 COc1ccc(-c2ccc3cc(OC)c(O)cc3[o+]2)cc1 CHEMBL520380 CCN(CC)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1 CHEMBL2437412 Nc1nc2c(N)[n+]3cnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2C[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350956 @@ -1037,11 +1109,12 @@ COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1 CHEMBL4518347 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ncn(C)c4c3)CS[C@H]12)c1csc(N)n1 CHEMBL302763 Cc1c2cc[n+]([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3349034 Cc1c2cc[n+]([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2115296 -Cc1c2cc[n+]([C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2219794 Cc1c2cc[n+]([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL27510 +Cc1c2cc[n+]([C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2219794 Cc1c2cc[n+]([C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2219942 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C CHEMBL234318 CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC CHEMBL1430289 +COc1ccc(C(=O)C[n+]2cnn(CC(=O)c3ccc(C)cc3)c2)cc1 CHEMBL5020841 Nc1sc2c([n+]1CCCS(=O)(=O)[O-])CCCC2 CHEMBL1343863 CC(OC(=O)[N-]c1c[n+](C2CC(C)(C)N(O)C(C)(C)C2)no1)OC(=O)C(C)(C)C CHEMBL3764229 COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1 CHEMBL280503 @@ -1063,30 +1136,33 @@ O=C1CC/[N+](=C\c2ccc(Cl)cc2)[N-]1 CHEMBL1599420 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccccc1 CHEMBL4650702 COc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1OC CHEMBL4777033 COc1cccc(Nc2cc(-c3cc[n+]([O-])cc3)nc3c2C(=O)NCC3)c1 CHEMBL4087037 +Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1 CHEMBL5220916 [C-]#[N+]c1cc2c(cc1OCCNS(=O)(=O)c1cn(C)cn1)C(Cc1ccccc1)C(N1CC3CC3C1)CC2 CHEMBL3686351 CCOP(=O)(OCC)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL559912 Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1 CHEMBL465582 CCCCCCCCn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2 CHEMBL4764553 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3cccc(Br)c3)c[n+]12 CHEMBL3426199 -CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)n1 CHEMBL2253229 CC1(c2ccc(C(=O)O)cc2)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-] CHEMBL4448974 +CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)n1 CHEMBL2253229 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL2430600 CCCN(CCn1cc[n+](C)c1/C=N/O)S(=O)(=O)C(F)(F)F CHEMBL280829 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1cc(Br)c(cc1O)CC2 CHEMBL3819238 CCCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21 CHEMBL587671 COc1ccc(C(=O)C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1 CHEMBL2335332 COC(=O)[C@H](Cc1ccc(O)cc1)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160397 +Cc1cccc([N+]2=Cc3c(c4ccccc4n3C)CC2)c1 CHEMBL5181428 [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O CHEMBL3417272 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCSCC5)cc4)cc3)C[C@H]12 CHEMBL305744 O=C1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 CHEMBL2391689 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL437365 -Cc1nn(C)c([N-]C(=O)c2ccc(Cl)cc2)c1[N+]#N CHEMBL2152833 CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3883926 +Cc1nn(C)c([N-]C(=O)c2ccc(Cl)cc2)c1[N+]#N CHEMBL2152833 [C-]#[N+]c1cnc(-c2ccccc2OC)c2ccc(S(=O)(=O)Nc3nccs3)cc12 CHEMBL3687655 -C#CCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL3805321 +C#CCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL3805321 C/C(=N\c1c(O)ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c12)C(=O)O CHEMBL16362 C=CC[n+]1c(-c2ccccc2)csc1NC(C)(C)C CHEMBL1343935 CCCc1cn(C2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL156400 +COc1nc(-c2ccccc2)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4873075 COc1ccc2[nH]c3c4cc[n+](C)cc4ccc3c2c1 CHEMBL50163 Cc1ccc2c(c1)[n+]([O-])c(CCO)n[n+]2[O-] CHEMBL394291 COC(=O)[C@@]1(N=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 CHEMBL4103006 @@ -1094,8 +1170,11 @@ CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL454944 Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1 CHEMBL2164716 COC(=O)OCC1OC(N2C(=O)NC(=O)C(Br)C2N=[N+]=[N-])CC1OC(=O)OC CHEMBL1992127 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc(CO)[n+](C)n4C)C3)[C@H](C)[C@H]12 CHEMBL283927 +C[n+]1c(/C=C/c2cc[nH]c2)sc2ccccc21 CHEMBL4856890 N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 CHEMBL3628128 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](CC(=O)c3cccc(Cl)c3)CCCN21 CHEMBL4878729 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccccc1[N+](=O)[O-] CHEMBL1077037 +CC(=O)c1ccc(N2N=C(C)C3=S2N(c2ccc(C(C)=O)cc2)N=C3C)cc1 CHEMBL4919019 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(Cl)c1 CHEMBL4300398 [C-]#[N+]c1cnc2c(C(=O)Nc3cc(C4CCN(S(C)(=O)=O)CC4)nn3-c3ccc(C)cn3)cnn2c1 CHEMBL3964623 C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N)c2ccc(Cl)cc21 CHEMBL2419448 @@ -1103,12 +1182,15 @@ CCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)cc1 CHEMBL1865560 N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1 CHEMBL363430 CNC(=O)NCCOCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3906034 COC1=C(OC)C(=O)C(CCCCCCCCCCN=[N+]=[N-])=C(C)C1=O CHEMBL2347663 +Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1N CHEMBL4958384 Nc1n[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL53403 C[n+]1cccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c1 CHEMBL3349308 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)C(C)(C)O)c(C)c1Cl CHEMBL3640833 Cc1cc2c(cc1C)C(=O)[C-](C#N)C2=O CHEMBL3251807 NCC[C@H]1OP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[n+](cnc32)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O CHEMBL456884 NCC[C@@H]1OP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[n+](cnc32)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O CHEMBL513959 +[N-]=[N+]=NCCCCC(=O)N[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O CHEMBL5075340 +[N-]=[N+]=NCCCCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O CHEMBL5093280 [N-]=[N+]=NC(c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O)C(Br)I CHEMBL1996975 O=[N+]([O-])/C=[N+](\[O-])c1ncc[nH]1 CHEMBL372027 [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCNc4ccnc5cc(Cl)ccc45)C(C)=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 CHEMBL3632752 @@ -1144,6 +1226,7 @@ CCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccccc1 CHEMBL4300035 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1 CHEMBL4636825 CN(C)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1 CHEMBL2437413 [N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1966379 +CC(=O)OC[C@H]1O[C@H](OC[C@@H](CN=[N+]=[N-])OC(C)=O)C=C[C@@H]1OC(C)=O CHEMBL4846238 [C-]#[N+]c1ccc(-c2cnc(C(=O)NCC(=O)OC)c(O)c2)cc1 CHEMBL3646214 CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cccc[n+]3C)C[C@H]12 CHEMBL143726 C[n+]1c2cc(Cl)ccc2cc2[nH]c3ccccc3c21 CHEMBL371382 @@ -1154,11 +1237,12 @@ C[n+]1ccn(CC(C)(O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL307273 Cc1cc2c(cc1C)[n+]([O-])c(NCCCN(C)C)c(C#N)[n+]2[O-] CHEMBL2010053 O=c1c2cccnc2oc2c(Cl)cc(-c3nnn[n-]3)cc12 CHEMBL2028365 C=C/[N+]([O-])=N/CCCCCCCCn1cc(C(C)(C)O)nn1 CHEMBL4578465 -Nc1[nH]cc[n+]1Cc1nc(O)nc(O)c1Cl CHEMBL66531 COc1ccc([N+]2=NC(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2)cc1 CHEMBL1982560 +Nc1[nH]cc[n+]1Cc1nc(O)nc(O)c1Cl CHEMBL66531 CN(C)c1ccc(/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)[o+]2)cc1 CHEMBL4437762 [N-]=[N+]=c1c2ccccc2oc2ccccc12 CHEMBL67728 Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCOCc3ccccc3)cc1n2CCOCc1ccccc1 CHEMBL3415670 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(F)cc2)C(=O)O)cc1 CHEMBL5085479 C[n+]1ccc(Nc2ccc(NC(=O)CCCCCC(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc2)cc1 CHEMBL3230716 Cc1ccn[n+](CCCC(=O)O)c1N CHEMBL82982 Cc1cc(C)cc([S+](N)([O-])=NC(=O)Nc2ccc(Cl)cc2)c1 CHEMBL1627168 @@ -1169,12 +1253,13 @@ C=C(C[n+]1ccc(N(C)C)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C) COc1ccc(SCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL3827655 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(Cl)cc1 CHEMBL458638 CCn1c2ccccc2c2c1cc1ccccc1[n+]2C CHEMBL490306 +Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc([S@@](C)(=N)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1 CHEMBL4740731 [N-]=[N+]=Nc1ccc(-c2ccc(C3=CSC4=NCCN34)cc2)cc1 CHEMBL509438 OC1(c2ccc(-c3ccccc3)cc2)C[N+](c2ccc(OC(F)F)cc2)=C2CCCCCN21 CHEMBL4783520 C[n+]1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc21 CHEMBL3589265 [N-]=[N+]=NCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 CHEMBL1997707 -COc1ccc(-c2sc([S-])n[n+]2C(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-] CHEMBL2234900 Fc1ccc(-c2cc(/C=C/N3CCNCC3)[o+]c(-c3ccc(F)cc3)c2)cc1 CHEMBL4557511 +C#CCO[C@@H]1[C@H](O)[C@H]2COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3cnc4c(ncn4[C@@H]1O2)c3N CHEMBL5206860 O=C(c1ccc(F)cc1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL3751862 CCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1 CHEMBL3884002 COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O CHEMBL3628616 @@ -1195,6 +1280,7 @@ CC1CN[C+](c2ccc(-c3ccc(-c4ccc([C+]5NCC(C)N5)cc4)n3C)cc2)N1 CHEMBL3278682 Oc1cc(N2CCOCC2)nc2c3ccccc3cc[n+]12 CHEMBL198675 CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL73671 C[N+](C)(C)[B-](Br)(Br)C#N CHEMBL449913 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(=O)NCCCN=[N+]=[N-])cc1)C=C2C CHEMBL5079810 [N-]=[N+]=Nc1ccc(-n2ccnc2)cc1 CHEMBL127685 Cc1c(Cl)ccc2[s+]snc12 CHEMBL2004863 [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1 CHEMBL3653199 @@ -1215,6 +1301,7 @@ C[n+]1c[nH]cc1-c1cccnc1 CHEMBL179399 [C-]#[N+]c1ccc(CCc2ccc([N+]#[C-])cc2)cc1 CHEMBL4755489 CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-])N(O)C=O CHEMBL3329822 [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O CHEMBL222229 +CC1CCN(CCCN2/C(=C/c3c4ccccc4[n+](C)c4c3oc3ccccc34)Sc3ccccc32)CC1 CHEMBL5202166 Cc1c2c(n3[n+]1CCC3)CC(C)(C)CC2=O CHEMBL1734284 CCn1cc(/C=N/O)[n+](C)c1 CHEMBL290533 CCCCCCCC[n+]1c(-c2cccc3ccccc23)cn2cccnc21 CHEMBL1649886 @@ -1233,6 +1320,7 @@ COc1ccc(-c2ccc3c(c2)n2ncc(C(=O)OCc4cccs4)c2n[n+]3[O-])cc1 CHEMBL1784309 COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL180268 CCNc1n[n+]([O-])c2cccc(C)c2[n+]1[O-] CHEMBL2153342 CC(C)c1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1 CHEMBL1372401 +[O-][n+]1c(-c2ccc(Cl)cc2)nc2ccccn21 CHEMBL5181229 CNc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-] CHEMBL1459905 CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2ccccc2[n+]1C CHEMBL379257 [O-][s+]1cc(-c2ccc3c(c2)OCO3)nc1NCc1ccc(C(F)(F)F)cc1 CHEMBL4215016 @@ -1240,25 +1328,27 @@ CCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21 CHEMBL2314893 CCOc1ccccc1OCCn1c[n+](Cc2c(C)c(C)cc(C)c2C)c2ccccc21 CHEMBL3819698 [N-]=[N+]=Nc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)C2)cc1 CHEMBL3911690 Cc1n(CC(C)C)c2c([n+]1C1CC1)C(=O)c1ccccc1C2=O CHEMBL4543126 +CN(C)C(=O)Oc1ccn2cc[n+](C)c2c1 CHEMBL4949320 Cc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1 CHEMBL1476094 c1cc([C+]2NCCCN2)ccc1-c1ccc(-c2ccc([C+]3NCCCN3)cc2)s1 CHEMBL3278677 CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1 CHEMBL3319604 Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(Br)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1 CHEMBL4796242 N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(C3OCCO3)cc2[n+]1[O-] CHEMBL4064331 O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccccc1 CHEMBL1305996 +CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 CHEMBL5206797 COC(=O)C1=C/c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)\C=C/1C(=O)OC)OCO3 CHEMBL3099446 C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 CHEMBL3230710 [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1 CHEMBL2079714 CC(C)(c1nc(-[n+]2c(N3CCOCC3)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O CHEMBL4114341 -Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL1254960 -O=S(=O)(O)c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\2 CHEMBL2008302 O=S(=O)([O-])c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\2 CHEMBL2028378 +O=S(=O)(O)c1cc2ccc1/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c(S(=O)(=O)O)c1)/C=C\c1ccc(cc1S(=O)(=O)O)/N=N\2 CHEMBL2008302 +Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL1254960 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C3 CHEMBL294552 Cc1cccc2n1cc(-c1ccc(COc3ccc(/C=N/NC(=O)c4ccc(N)cc4)cc3)cc1)[n+]2C CHEMBL321587 CC(=O)OCCN(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 CHEMBL58916 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2N)cc1 CHEMBL3230776 [C-]#[N+]C(c1ccc(C(F)(F)F)cc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO CHEMBL4111971 -[N-]=[N+]=NC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL4467946 +[N-]=[N+]=NC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O CHEMBL4467946 [N-]=[N+]=Nc1cc(=O)[nH]c2ccccc12 CHEMBL2002946 CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-] CHEMBL2112397 C=CCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O CHEMBL168993 @@ -1273,6 +1363,8 @@ Nc1n[n+]([O-])c2c(Cl)cccc2[n+]1[O-] CHEMBL53696 COc1nc(OC)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 CHEMBL591571 CCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CCC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N CHEMBL3230722 Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccccc3)[se+]2)cc1 CHEMBL149362 +C[S@@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1 CHEMBL5085500 +C[S@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1 CHEMBL5082095 CC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1 CHEMBL1392348 [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3nc(C#N)ncc3Cl)nn12 CHEMBL3699304 c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088378 @@ -1284,7 +1376,7 @@ COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1 CHEMBL4203110 CC1(CC2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21 CHEMBL270628 Cc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)CCn2c3ccccc3c3ccccc32)c1 CHEMBL1501363 COc1cc2cc(OC)c1OCCCCCCOc1ccc(cc1O)/C=C\2 CHEMBL248437 -C[n+]1nn(Cc2cccc(F)c2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4744386 +C[n+]1nn(Cc2cccc(F)c2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4744386 [N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F CHEMBL1765128 [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1COC1NC(=O)C=CN12 CHEMBL1794992 [N-]=[N+]=NCCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 CHEMBL470401 @@ -1302,8 +1394,8 @@ Nc1cc2[n+](c3cc(Br)ccc13)CCc1c-2[nH]c2ccccc12 CHEMBL173295 Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 CHEMBL1956736 CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O CHEMBL444163 C[n+]1cn(CC(=O)c2ccc(O)c(C(=O)O)c2)c2nc(N)nc([O-])c21 CHEMBL3086506 -CCCCOC(=O)[C@@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL560665 CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL557307 +CCCCOC(=O)[C@@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL560665 N[n+]1cnn(CC(=O)c2ccccc2O)c1 CHEMBL271022 CC1(C)[N+]([O-])=c2ccc(COc3ccccc3/C=N\NC(=N)N)cc2=[N+]1[O-] CHEMBL3347366 Cc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C CHEMBL1180645 @@ -1314,46 +1406,53 @@ Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)NCCCN)O2)c(=O)[nH]c1=O CHEMBL351593 CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091946 CNc1nc(N=[N+]=[N-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL384425 CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21 CHEMBL600519 +Cc1c(C)[n+]([O-])c([C@@H](c2cccc(O)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4966877 Cc1c2[nH]c3cc(Br)ccc3c2cc[n+]1C CHEMBL4762303 CCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4438511 +Cc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4847701 CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P+]([O-])(N1CC1(C)C)N1CC1(C)C CHEMBL3143624 O=S(=O)(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1 CHEMBL568488 O=S(=O)(/C=C\c1ccc2no[n+]([O-])c2c1)c1ccccc1 CHEMBL566290 +O=C(CCN[Zn+2])[N-]C(Cc1cnc[nH]1)C(=O)[O-] CHEMBL1998108 CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1-c1ccccc1 CHEMBL2334999 Nc1ccc2nc3ccc(N)cc3[s+]c2c1 CHEMBL15727 O=[O+][O-] CHEMBL2447938 +Cc1cc2c(cc1C)[n+]1nc(C)c(C)cc1c1cccn21 CHEMBL5201916 CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12 CHEMBL491632 COC(=O)OCC1OC(N2C(=O)NC(=O)C(I)C2N=[N+]=[N-])CC1OC(=O)OC CHEMBL1970674 c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 CHEMBL425707 CC(C)(c1nc(-[n+]2c(N)[nH]c3ccccc32)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O CHEMBL4110558 COC(=O)[C@H](Cc1ccc(O)cc1)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL335368 +O[C@]1(c2ccc(Cl)cc2Cl)CN2C=CC=CC2=[N+]1Cc1ccccc1 CHEMBL5009864 Cc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1 CHEMBL1944954 [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN CHEMBL448143 CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL212378 COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccccc3F)n2)ccc1OCc1ccccc1 CHEMBL271883 N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209219 +CN1CCCNC(=O)CC(C)(C)CC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O CHEMBL4875768 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 CHEMBL2253227 C[n+]1ccccc1/C=C1\Sc2ccccc2N1CCC(=O)O CHEMBL589223 COc1ccc2[nH]c3c(-c4ccc5c(c4)OCO5)[n+](Cc4ccccc4)ccc3c2c1 CHEMBL4521291 COc1ccc(-c2c(C(=O)O)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL507987 c1ccc(Nc2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1 CHEMBL192874 O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl CHEMBL1480247 -C[n+]1nn(CCc2c[nH]c3ccccc23)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4786902 +C[n+]1nn(CCc2c[nH]c3ccccc23)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4786902 Cc1c2[nH]c3ccccc3c2cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL4116626 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F CHEMBL5186453 [C-]#[N+]c1cc(-c2ccncc2)c(C)[nH]c1=O CHEMBL3184532 [N-]=[N+]=NCC[C@]12COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[n+](cnc43)[C@H](C1)[C@H](O)[C@@H]2O CHEMBL4592946 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)c(Br)c1 CHEMBL3086827 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc5ccccc5c4N)cc3)C[C@H]12 CHEMBL305506 -NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2c[n+]([O-])ccc12 CHEMBL3678917 +NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c[n+]([O-])ccc12 CHEMBL3678917 CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1 CHEMBL2205787 Cc1cc2c(cc1C)[n+](Cc1ccc(Br)cc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(Cc3ccccc3)C12 CHEMBL3746905 +C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c6ccc(N)cc56)cc4)cc3)cc2)c1 CHEMBL3230818 [O-][N+]1=NC(c2ccccc2)=C1c1ccccc1 CHEMBL2007112 Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2 CHEMBL478459 -C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c6ccc(N)cc56)cc4)cc3)cc2)c1 CHEMBL3230818 COc1cccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1 CHEMBL1814235 CC(NC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1)c1ccco1 CHEMBL102488 -[C-]#[N+]/C(=C\C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1 CHEMBL3702830 [C-]#[N+]/C(=C/C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1 CHEMBL3952977 +[C-]#[N+]/C(=C\C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1 CHEMBL3702830 N#CC1CC(N=[N+]=[N-])CN1C(=O)C1CC(NCc2ccc3ccccc3c2)CN1 CHEMBL4161823 CC1=C(CCCC(=O)OCO/[N+]([O-])=N/N2CCCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4171204 COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O CHEMBL1784264 @@ -1375,14 +1474,16 @@ CCCCc1nc(-c2c(OC)ccc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL318567 COc1c(Cl)nc2ccccc2c1N=[N+]=[N-] CHEMBL1997459 C[n+]1c2ccccc2c(Nc2ccc(NC(=O)Nc3ccc(NC(=N)NC(=N)N)cc3)cc2)c2ccc(N)cc21 CHEMBL107470 O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1 CHEMBL1432717 -Cc1ccn2cc(-c3ccc(/C=N/NC4=NCCCN4)cc3)[n+](C)c2c1 CHEMBL105170 COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1 CHEMBL258528 +Cc1ccn2cc(-c3ccc(/C=N/NC4=NCCCN4)cc3)[n+](C)c2c1 CHEMBL105170 Clc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1 CHEMBL476115 CC(C)(C)CNc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL68148 CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O CHEMBL3747209 N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(N=[N+]=[N-])c2)cc1 CHEMBL4473800 [N-]=[N+]=C1C(=O)C2CC3CC1CC2C3 CHEMBL1996709 O=C(CSP(=NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)NCc1ccccc1 CHEMBL2270451 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)c4ccc(F)cc4)c3c[n+]1CC2 CHEMBL5222830 +O=S1(=O)CCC[C@H](NS(=O)(=O)c2cccc3c2N=S=N3)C1 CHEMBL4911642 CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1814017 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CCO)n4C)C3)[C@H](C)[C@H]12 CHEMBL30841 CC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21 CHEMBL604777 @@ -1392,28 +1493,31 @@ C[n+]1cccc2c(=O)n3n(c21)Cc1ccccc1C3 CHEMBL2046930 CCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCCC)c2)cc1 CHEMBL3317879 C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc21 CHEMBL2004730 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)cc1C(F)(F)F CHEMBL3948211 +Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccccc2C)CC1 CHEMBL5197747 CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 CHEMBL604039 CCCc1c2ccc(C)n2cc[n+]1CC(=O)c1ccc(OC)cc1 CHEMBL598898 Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1 CHEMBL1461518 Cc1cc(S(C)(=O)=NC#N)ccc1CNC(=O)c1cn(C(C)C)c(C)c(-c2cccc(C(F)(F)F)c2)c1=O CHEMBL3896267 +CCNc1c2cc(F)c(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)c(F)cc12 CHEMBL5199207 CCN(c1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc2c(c1)c1c[n+](CC)ccc1n2CC CHEMBL466251 C#CC(CC)OC[n+]1ccn(C)c1/C=N/O CHEMBL344736 CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4n3CCCN4)CS[C@H]12)c1nsc(N)n1)C(=O)O CHEMBL1187537 [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2sccc12 CHEMBL3669157 CCN(CC)CCCn1cc[n+](C)c1/C=N/O CHEMBL1237182 -COc1ccc2c(c1)-c1ccccc1[I+]2 CHEMBL4300313 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(N)cccc45)cc3)cc2)cc1 CHEMBL3230752 CN(C)c1cc[n+](C[C@@H]2C[C@H]2C[n+]2ccc(N(C)C)cc2)cc1 CHEMBL1771365 +CS(C)(=O)=Nc1cn(CC2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1 CHEMBL5094722 CN(C)c1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] CHEMBL50585 O=c1[n-]c(=O)n(Cl)c(=O)n1Cl CHEMBL2107245 +Cc1cc(C)n2c1C=C1C=C(CCC(=O)Nc3cnn(Cn4ccc(C(=O)Nc5ccc(C(F)(F)F)cc5)n4)c3)C=[N+]1[B-]2(F)F CHEMBL4850984 O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccccc1 CHEMBL1480904 CN1Cc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O CHEMBL4086713 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(F)cc3Cl)c[n+]12 CHEMBL3426201 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1 CHEMBL3230702 Cc1cc2c(cc1C)[n+]([O-])c(NS(=O)(=O)c1ccc3ccccc3c1)c(C#N)[n+]2[O-] CHEMBL1807200 [N-]=[N+]=NCCc1ccc([N+](=O)[O-])cc1 CHEMBL3236165 -Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)O)[C@H]3SC2)s1 CHEMBL4301897 Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)[O-])[C@H]3SC2)s1 CHEMBL142359 +Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)O)[C@H]3SC2)s1 CHEMBL4301897 CSc1ccc(/C=C/c2ccc3c(c2)c(NCCN2CCCC2)c2[nH]c4ccccc4c2[n+]3C)cc1 CHEMBL4302045 Cc1n(CC(O)COc2cccc(Cl)c2)c2ccccc2[n+]1C CHEMBL604868 CC(Cc1ccccc1)Oc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL554734 @@ -1423,6 +1527,7 @@ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C[n+]5ccn(C)c5)ccc4s3)C[C@H]12 CH CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1nn[n-]n1 CHEMBL346425 CC(C)CCC(C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2153319 CCN1C=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])c2ccccc21 CHEMBL1459398 +CCCCC(=O)Nc1c(OC)ccc2cc3[n+](cc12)CCc1cc(OC)c(OC)cc1-3 CHEMBL5221366 COc1ccc(C(=O)O)cc1S(=O)(=O)N/N=C/c1cccc[n+]1[O-] CHEMBL264706 CC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL388852 CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1 CHEMBL589725 @@ -1435,6 +1540,7 @@ CCc1ccc2n(-c3ccc(OC)cc3)c([S-])c(C(=O)Nc3cc(C)cc(C)c3)[n+]2c1 CHEMBL1519802 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(/C=C/C=O)c1=O CHEMBL3392149 [O-][n+]1nc(NC2CCC2)[n+]([O-])c2cc3c(cc21)CCC3 CHEMBL2153346 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL4535349 +CCCCCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21 CHEMBL4858419 Nc1cc[n+](Cc2ccc3ccc4ccc(C[n+]5ccc(N)c6ccccc65)cc4c3c2)c2ccccc12 CHEMBL135904 COc1ccc([Se](=O)(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 CHEMBL2229343 O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1 CHEMBL1366269 @@ -1442,10 +1548,11 @@ O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1 CHEMBL136626 CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(C)ccc2[n+]1[O-] CHEMBL140776 Cn1cc[n+](COCc2ccccc2)c1/C=N/O CHEMBL1183204 CCCC[n+]1c2c(n(C)c1C)C(=O)c1ccccc1C2=O CHEMBL4526792 -COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC CHEMBL237950 COc1c2occc2c(NC(=O)c2ccc(N=[N+]=[N-])cc2)c2ccc(=O)oc12 CHEMBL4447259 +COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC CHEMBL237950 Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2O)cc1C CHEMBL1585455 Cn1c(N)c(CCCCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 CHEMBL260297 +CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21 CHEMBL5084325 CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2 CHEMBL6597 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-] CHEMBL2413961 Cc1c(C(=O)/C=C/c2cccc3ccccc23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1991553 @@ -1454,11 +1561,13 @@ C[C@H]1C[C@@H](C(=O)Nc2ccc(F)c[n+]2[O-])N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 CHEMBL CC(C)(NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 CHEMBL222407 C[n+]1cn(CC(=O)CCc2ccccc2)nc1-c1ccccc1 CHEMBL1214235 C(=C/c1c[nH]c2ccccc12)\c1cc[n+](C2CCCCC2)cc1 CHEMBL1898494 +C[n+]1c2ccccc2c(/C=C2\Sc3ccccc3N2CCCN2CCCC2)c2oc3ccccc3c21 CHEMBL5170903 O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1 CHEMBL2105656 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Cl)cc1 CHEMBL4300825 CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1814024 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H](C=C(C)C)C3=C(C)CC[C@H]1[C@H]32 CHEMBL172171 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3C(=C(C)CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C CHEMBL172171 CCOC(=O)CCC(C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc2n1 CHEMBL1998280 +[N-]=[N+]=NCCOCCO CHEMBL4869741 CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br CHEMBL274380 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](CCCCC(=O)O)cc1 CHEMBL4762535 CC[C@@H](C(N)=O)N1C[C@H](n2ncc(C)[n+]2C)CC1=O CHEMBL154929 @@ -1467,7 +1576,9 @@ CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1 CHEMBL4301545 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CC)c(C)c1Cl CHEMBL3640899 COc1ccccc1OC(=O)CC1C=NN2c3cc(Cl)ccc3[N+]([O-])=NC12 CHEMBL156846 COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C(=O)O)c3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 CHEMBL14970 +Cc1c2cccn2c2ccccc2[n+]1C CHEMBL4877884 [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CC(N5CCN(C)CC5)C4)c3F)nn12 CHEMBL3699287 +CSc1c(-c2c(-c3c[nH]c4ccc(O)cc34)c(=O)n3c4ccc(O)cc4c4ccnc2c43)[n+](C)cn1C CHEMBL5208629 [N-]=[N+]=Nc1ccc(-c2cn3c(=O)c4ncn([C@H]5CO[C@@H](CO)O5)c4nc3[nH]2)cc1 CHEMBL572622 COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 CHEMBL4528385 CCS(=O)c1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL104393 @@ -1479,7 +1590,7 @@ C[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1 CHEMBL2402404 COC(=O)CCc1c[n+]2c(c3[nH]c4ccccc4c13)C[C@@H]1C(C(=O)OC)=CO[C@@H](C)[C@@H]1C2 CHEMBL4632712 Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(F)cc1)c(C#N)[n+]2[O-] CHEMBL451452 OC1(c2cccs2)C[N+](c2ccc(Cl)cc2)=C2SCCCN21 CHEMBL1708791 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5c[n+](CC(=O)c6ccccc6)c6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4467536 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5c[n+](CC(=O)c6ccccc6)c6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4467536 COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](N=[N+]=[N-])C[C@@H]12 CHEMBL4294323 CCCCCCCCCCCC(CCOc1ccc(C(=O)O)cc1)N=[N+]=[N-] CHEMBL3272386 O=[N+]([O-])c1cc(C(F)(F)F)ccc1O/N=[N+](\[O-])N1CCN(c2ccccc2)CC1 CHEMBL211179 @@ -1487,11 +1598,13 @@ Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C CHEMBL441868 COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccc(C#N)cc1C3=O CHEMBL230422 COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 CHEMBL509135 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL2430605 +Cc1cc([O-])c2n(Cc3ccccc3Cl)nc[n+]2n1 CHEMBL4917654 Cc1cc(O)c2n(Cc3ccccc3Cl)nc[n+]2n1 CHEMBL1503368 COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc(OC)c1OC CHEMBL2435012 Cc1noc(-c2ccc(N3CC(CN=[N+]=[N-])OC3=O)cc2F)n1 CHEMBL2402741 Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1 CHEMBL3580479 C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 CHEMBL1929109 +CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 CHEMBL5183775 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1CO CHEMBL212398 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1 CHEMBL1944969 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1ccc(c(Br)c1O)CC2 CHEMBL3819105 @@ -1519,6 +1632,7 @@ COC1=c2\cccc\c2=C\C=c2\cccc\c2=N\1 CHEMBL3194131 Clc1ccc2[nH]c3c[n+](CCOCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1 CHEMBL515313 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 CHEMBL1771545 OC1C[n+]2cc3ccccn3c2-c2cccc[n+]21 CHEMBL343296 +COc1ccc(Nc2c3ccccc3[n+](C)c3ccccc23)c(OC)c1 CHEMBL4845833 Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL517159 CCC(C)C(=O)OC[n+]1ccn(C)c1/C=N/O CHEMBL356495 CCn1c(=O)/c(=C2\Sc3cccc(C)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4300291 @@ -1529,6 +1643,8 @@ CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)(C)F)C(=O)N[C@H] Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] CHEMBL1090824 Cc1csc(Nc2ccc(Cl)cc2)[n+]1-c1ccc(Cl)cc1 CHEMBL1492510 Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3793237 +CCc1cccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3c2N=S=N3)c1 CHEMBL4904794 +CC(C)CC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)C(C)C)c(C(F)(F)F)[n+]2[O-] CHEMBL5197963 CN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21 CHEMBL580133 [C-]#[N+]c1c(C)ccnc1Oc1ccc(-c2c(C)c(=O)[nH]c(=O)n2C)c(C)c1 CHEMBL3697556 C#CC1CCCCC1OC[n+]1ccn(C)c1/C=N/O CHEMBL356000 @@ -1564,6 +1680,7 @@ CCOc1ccc2c(c1)[n+]([O-])c(-c1ccccc1)c(N)[n+]2[O-] CHEMBL1984805 C[n+]1c2ccc(F)cc2cc2[n-]c3ccc([N+](=O)[O-])cc3c21 CHEMBL609429 O=C([N-]S(=O)(=O)c1cc(Br)c(Br)s1)c1ccc(C(=O)[O-])nc1 CHEMBL1744255 Cc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(-c3ccccc3)s2)cc1 CHEMBL2260308 +COC(=O)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4875325 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)n(CC)/c1=C\c1sc2ccccc2[n+]1CC CHEMBL110194 COCCNC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C)[n+]2[O-] CHEMBL2153310 COC(=O)c1c2cc[n+](CCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3290758 @@ -1575,13 +1692,14 @@ CCC(=C\c1sc2cc(C)c(C)cc2[n+]1CC)/C=C1/Sc2cc(/C=C/c3ccccc3)ccc2N1CC CHEMBL517679 COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C(F)(F)F)nn12 CHEMBL2425775 COc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1 CHEMBL1711263 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCC(=O)N3CCCNCCNCCCNCC3)O2)c(=O)[nH]c1=O CHEMBL420580 -CO[C@H]1[C@@H](O)CO[C@@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@@H]1O CHEMBL432841 +CO[C@@H]1[C@@H](O)[C@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)OC[C@@H]1O CHEMBL432841 CC[n+]1ccc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccc(Nc4cc[n+](CC)cc4)cc3)cc2)cc1 CHEMBL3230719 Cc1ccc(C(=O)O)c(N)[n+]1[O-] CHEMBL3110069 O=c1ccc2c3c(cc[n+]2Cc2ccc(OCc4ccccc4)cc2)c2ccccc2n13 CHEMBL3747780 COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1 CHEMBL1356517 Cc1ccccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL4117501 CN(C)c1ccc2nccc(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)c2c1 CHEMBL2385838 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](C/C=C/c3ccccc3)CCCN21 CHEMBL4867755 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(F)cc2)n2ccc(F)cc12 CHEMBL3218698 CNCCCOc1cc(F)c(-c2c(N=[N+]=[N-])nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 CHEMBL4126206 [C-]#[N+][C@@H]1[C@H](C(C)C)CC[C@@H](C)[C@@]12C=C(C)CC2 CHEMBL503265 @@ -1636,7 +1754,7 @@ O=C1NCc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21 CHEMBL4073890 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)([S-])O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21 CHEMBL4581524 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([S-])O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)([S-])O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21 CHEMBL4455395 CN(Cc1[nH]cc[n+]1C)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1 CHEMBL4782752 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](Cc7ccccc7Br)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4436913 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](Cc7ccccc7Br)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4436913 Cc1[nH]cnc1-c1cccc(Nc2n[s+]([O-])nc2N)c1 CHEMBL284379 O=C(c1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL264670 CC[C@H](c1ccc(O)cc1)[C@@H](CC(=O)C[N+]#N)c1ccc(O)cc1 CHEMBL25136 @@ -1653,8 +1771,10 @@ Cc1c(-c2ccc(/C=N/NC(=N)N3CCCC3)cc2)[n+](C)c2ccccn12 CHEMBL106018 CCN(C)c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430351 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CO)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL240710 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NCCO)nc(N)nc32)O[C@@H]1CO CHEMBL594827 +[N-]=[N+]=Nc1cccc(B(O)O)c1 CHEMBL5169823 [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1 CHEMBL4449364 C[n+]1cccc2c1nc1ccc3ccccc3n12 CHEMBL1806783 +CCCCn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4859562 O=C(NCCNCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1cccc2cc3ccccc3nc12 CHEMBL143167 Cc1c2c(cc[n+]1Cc1ccccc1F)c1ccc(OCc3ccc(F)cc3)cc1n2Cc1ccc(F)cc1 CHEMBL2164694 O=C1CC(=O)[n+]2c(sc3ccccc32)N1CC1CC1 CHEMBL353350 @@ -1666,6 +1786,7 @@ CCO/C(O)=C1\C(COCCNc2n[s+]([O-])nc2OC)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl CHEMBL42 CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(C)c2=O)Sc2ccccc21 CHEMBL1181536 c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCNc1cc[n+](c3ccccc13)C2 CHEMBL360624 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)C[C@@H]1O CHEMBL3245293 +Cc1cc2c(O)c(c1)/C=N\NC(=O)c1ccc(cc1)C(=O)N/N=C\c1cc(O)c(cc1C)/C=N\NC(=O)c1ccc(cc1)C(=O)NN=C2 CHEMBL2304389 CCc1n[n+]([O-])c2cc(OCCN(C)C)ccc2[n+]1[O-] CHEMBL240161 COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 CHEMBL2311110 COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 CHEMBL1254274 @@ -1683,6 +1804,7 @@ CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)c CNC(=O)[C@@H](NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C CHEMBL1160405 CC1(C)OC2C(=O)c3ccccc3C(=O)C2[C@@H]([N-][N+]#N)[C@@H]1Br CHEMBL1652082 O=C1c2ccccc2C(=O)c2c(NCCNP34=NP(Cl)(=NP(Cl)(Cl)=N3)OCCOCCOCCOCCO4)cccc21 CHEMBL203418 +CC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21 CHEMBL5081770 CC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1 CHEMBL335869 [N-]=[N+]=NCCc1ccc(F)cc1 CHEMBL3236157 COc1ccc2c(c1)[n+]([O-])c(/C=N/Nc1ccnc3cc(Cl)ccc13)c(C)[n+]2[O-] CHEMBL4103823 @@ -1700,7 +1822,7 @@ CCOc1ccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)cc1 CSC(=S)N(C)c1nc(N(C)C)s[s+]1 CHEMBL2009149 CN(C)C1C(O)C2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)C(N=[N+]=[N-])CC(C)(O)C5)C(C)(O2)C1O CHEMBL355976 CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3cc[n+]([O-])cc3)cc2)CC1 CHEMBL472947 -CC(=O)C([IH2](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1993922 +CC(=O)C(I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1993922 Cn1cc[n+](Cc2ccccc2)c1 CHEMBL232065 Cc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1 CHEMBL1423241 C[N+]12CCCCC1C(CN1C(=O)Cc3c4ccccc4c(c4ccccc34)CC1=O)CCC2 CHEMBL1990770 @@ -1715,6 +1837,8 @@ Cc1ncc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)o1 CHEMBL4779748 [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O CHEMBL4084731 CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1 CHEMBL559346 NC(=O)c1cc(NC(=O)c2nnn[n-]2)cc(NC(=O)c2nnn[n-]2)c1 CHEMBL424350 +CCCCCCCCC[C@H](CCN=[N+]=[N-])n1cnc2c(Cl)ncnc21 CHEMBL4849251 +CCCCCCCCCC(CCN=[N+]=[N-])n1cnc2c(Cl)ncnc21 CHEMBL4867932 CCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL128013 CC(=O)OC[C@H]1O[C@@H](OCCCN=[N+]=[N-])[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@@H]1O CHEMBL4756160 Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC2=NCCCN2)cc1 CHEMBL103146 @@ -1754,7 +1878,7 @@ COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)cc2)C(Br)=C(c2cc CCCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL323293 COc1ccc(CNc2nc3c(c(=O)[nH]2)[n+](C)cn3[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)cc1 CHEMBL3350669 CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21 CHEMBL2205793 -C[C@H]1C(COc2ccc3cc(Cn4cc[n+](C)c4)ccc3c2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 CHEMBL3559479 +C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COc3ccc4cc(Cn5cc[n+](C)c5)ccc4c3)[C@H](C)[C@H]12 CHEMBL3559479 OC(Cn1c[n+](Cc2ccccc2Cl)cn1)(Cn1c[n+](Cc2ccccc2Cl)cn1)c1ccc(F)cc1F CHEMBL1852180 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1 CHEMBL3086834 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)NCCN CHEMBL4167565 @@ -1768,21 +1892,23 @@ CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2C#N)CC1 CHEMBL2023090 [O-][n+]1cc(-c2cccc3ccccc23)[n+]([O-])c2c1CCC2 CHEMBL1370212 [C-]#[N+]c1ccc(-c2cc3c(N[C@H]4CC[C@@](C)(O)CC4)c(C(N)=O)cnn3c2)cc1 CHEMBL3671797 N#Cc1c(-c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL512751 -Cc1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928728 CCN(CC(COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O CHEMBL2007307 +Cc1ccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)cc1C CHEMBL4984400 +O=C1C(c2ccc(C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)cc2)=[N+]([O-])c2cc([N+](=O)[O-])ccc21 CHEMBL1997466 [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1 CHEMBL2178977 COc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC CHEMBL1396257 -O=C1C(c2ccc(C3=[N+]([O-])c4cc([N+](=O)[O-])ccc4C3=O)cc2)=[N+]([O-])c2cc([N+](=O)[O-])ccc21 CHEMBL1997466 [N-]=[N+]=Nc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] CHEMBL2268601 +CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1CC)/C=c1\[nH]/c(c(C)c1CC)=C\c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2 CHEMBL380762 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCO)c1=O CHEMBL290327 Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1 CHEMBL2164399 +Cn1c[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O CHEMBL4868800 CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4302143 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4570216 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4562527 [C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(C)C(N)=N1)[C@]1(CC[C@H](OC)[C@@H](C)C1)C2 CHEMBL3915375 +CCCC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] CHEMBL4852528 O=c1ccc2c3c(cc[n+]2Cc2ccc(CBr)cc2)c2ccccc2n13 CHEMBL3745988 c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCCN1 CHEMBL1180184 -CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CC)c1CC)/C=c1\[nH]/c(c(C)c1CC)=C\c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2 CHEMBL380762 CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1CO CHEMBL2334997 CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21 CHEMBL1423040 COc1ccc(-c2cc(OC)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)[nH]2)cc1OC CHEMBL4549031 @@ -1801,6 +1927,7 @@ c1ccc2c3nnc(c2c1)SCCCSc1nnc(c2ccccc12)SCCCS3 CHEMBL1965059 CN1CCN(Cc2ccc3c(c2O)-c2ccc(cc2O)CCc2ccc(O)c(c2)Oc2ccc(cc2)CC3)CC1 CHEMBL4292964 CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1 CHEMBL299045 Cc1cc(C)[n+]2n1C([O-])=C(c1ccccc1)C2=O CHEMBL1374534 +COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3ccc(F)cc3)cc2)cc1OC CHEMBL5222922 [O-][n+]1nc2c(I)cnn2c2cc(OC(F)F)ccc21 CHEMBL1275998 C=C/[N+]([O-])=N/CCCCCCCCn1cc([Si](C)(C)C)nn1 CHEMBL4585664 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2 CHEMBL429324 @@ -1810,7 +1937,7 @@ O=C1c2ccc[n+]3c2-c2c1ccc[n+]2CC3 CHEMBL337147 Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(C[C@@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 CHEMBL1594216 Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 CHEMBL1208858 CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc([N+](=O)[O-])cc1 CHEMBL4300974 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(O)nc(N)nc43)[C@@H]2O1 CHEMBL3559604 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(O)nc(N)nc21 CHEMBL3559604 C[n+]1ccc2ccc3[nH]c4ccc(O)cc4c3c2c1 CHEMBL284198 CN(C)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1 CHEMBL461521 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)c(F)c3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640857 @@ -1820,14 +1947,15 @@ CC(=O)OCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21 CHEMBL1423563 C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCN=[N+]=[N-] CHEMBL191717 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccccc2)c1 CHEMBL1626962 [N-]=[N+]=Nc1ccccc1 CHEMBL3236174 -CS(=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 CHEMBL4750210 C[S@](=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 CHEMBL4760504 +CS(=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 CHEMBL4750210 C[S@@](=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 CHEMBL4787775 N#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccc(Cl)cc1 CHEMBL1164536 O=C(NCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])C(F)(F)F CHEMBL513451 [N-]=[N+]=Nc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1 CHEMBL16361 -Cc1cc(-c2ccccc2)nc2[n+]1CCN2C CHEMBL1392181 C[n+]1c(-c2ccc(/C=N/NC(=S)N/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 CHEMBL3391851 +Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccc(F)cc2)CC1 CHEMBL5176268 +Cc1cc(-c2ccccc2)nc2[n+]1CCN2C CHEMBL1392181 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(Cc4ccccc4)C23)c2ccccc2[n+]1CC(=O)c1ccccc1 CHEMBL3747798 Oc1cc2ccc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2 CHEMBL4083513 [C-]#[N+]c1ccc(C(=O)NC(CC)C(=O)NCCC)cc1 CHEMBL4524410 @@ -1835,12 +1963,11 @@ Brc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1 CHEMBL2386185 Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1ccc-2c(O)c1 CHEMBL3094332 O=c1ccc2c3c(cc[n+]2Cc2ccc(F)cc2F)c2ccccc2n13 CHEMBL3746064 CCC(CC)C(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL1979275 -C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105040 +C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105040 CCCCCCCCCCn1cc[n+](C2CCCC2)c1 CHEMBL1813556 COc1ccc2cc3[n+](cc2c1NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2 CHEMBL497473 CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091960 CC(=O)c1c([O-])c(C)c([O-])c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@@]12C CHEMBL4472360 -CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1 CHEMBL1928729 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)nn4C)C3)[C@H](C)[C@H]12 CHEMBL287192 O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1[C@H](O)CC(=O)[C@@]3(C[C@@H](O)N2)[C@H]1O CHEMBL1086901 COc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1 CHEMBL4578378 @@ -1856,6 +1983,7 @@ CCOc1nn2c(NC)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C CHEMBL364444 C[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21 CHEMBL1470466 C=CC[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 CHEMBL1198588 COc1cc([Se](=O)(=O)/C=C/c2ccc3c(ccn3C)c2)cc(OC)c1OC CHEMBL4781603 +CCCCS(CCCC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O CHEMBL4990592 C[n+]1c2ccc(F)cc2cc2[n-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c21 CHEMBL609685 CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL1185708 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4563141 @@ -1872,16 +2000,20 @@ CC(=O)[C@H]1[C@@H](OCc2ccccc2)O[N+]([O-])=C(C)[C@@H]1c1ccccc1 CHEMBL1994970 CSN1C(=O)O[C@@H](CN=[N+]=[N-])[C@@H]1c1ccccc1 CHEMBL380729 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccn3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL4571701 Cc1c2c[n+](CCOCCN)ccc2c(C)c2c1c1cc(O)ccc1n2C CHEMBL3290742 +C1=Cc2nc1c(-c1ccncc1)c1ccc([n-]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([n-]3)c2-c2ccncc2)C=C1 CHEMBL2373104 COc1ccc2[nH]c(-c3cc(OC)c(/C=C/C4=[N+](C)c5ccccc5C4(C)C)[nH]3)cc2c1 CHEMBL4519123 -[N-]=[N+]=NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3781489 +Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5174182 +C[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1 CHEMBL5180592 +[N-]=[N+]=NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3781489 CC(C)CNc1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL3350676 O=P(N/N=C/c1cccc[n+]1[O-])(Oc1ccccc1)Oc1ccccc1 CHEMBL3278444 CCCCOc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCOCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1OC CHEMBL4175541 C[n+]1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3cc[n+](C)c4ccccc34)n2)c2ccccc21 CHEMBL4460628 C=C/[N+]([O-])=N/CCCCCCCCn1cc(-c2cc3ccccc3c3ccccc23)nn1 CHEMBL4519694 -[N-]=[N+]=NC1C2CC3C4CC5CC3[C@H]1[C@H](C5)[C@H]4C2 CHEMBL2373755 +[N-]=[N+]=NC1C2CC3C4CC5CC3[C@H](C2)[C@@H](C5)[C@H]41 CHEMBL2373755 CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 CHEMBL1430718 [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCOCC4)cc3)cc2)c1CN1CCOCC1 CHEMBL2282172 +CN(C)C(=O)C[n+]1cn(C)c2c1C(=O)c1ccccc1C2=O CHEMBL4869133 C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1 CHEMBL1923934 Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(F)cc1 CHEMBL1299265 CCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL224206 @@ -1893,6 +2025,7 @@ COc1ccccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL4116616 [N-]=[N+]=Nc1nc2ccccc2c(N=[N+]=[N-])c1Cl CHEMBL1988102 C[n+]1nc(Nc2cccc3ccccc23)sc1-c1ccc(C(=O)O)cc1 CHEMBL1504564 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL164820 +COCCOCCOCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(/C=C/c3ccc(N(C)C)cc3)cc(C)c21 CHEMBL5199557 CCCCCCCCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br CHEMBL137765 CCC(C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O CHEMBL356420 CS(C)=C(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1 CHEMBL486298 @@ -1913,15 +2046,17 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O CHEM CCN1C=CC(=Cc2ccc3ccccc3[n+]2C)C=C1 CHEMBL531569 O=c1oc2ccccc2cc1-c1cn2nc(-c3c([O-])[o+]nn3-c3ccccc3)sc2n1 CHEMBL2297931 CCCCNC(=O)N/N=C/c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL58373 +Cc1nc(C2CC2)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4871447 [C-]#[N+]c1ccc(Oc2ccc(-c3nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n3)cc2)cc1 CHEMBL3912049 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1CCO CHEMBL4953101 O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1 CHEMBL1358752 +C[n+]1ccc(-c2c3nc(c(-c4ccccc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL432374 O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1 CHEMBL1611 [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(-c3ccco3)ccc21 CHEMBL1784305 O=C(O)C[n+]1cn(NC(=O)Cc2ccccc2)cn1 CHEMBL2010138 CN(C)c1cccc(NC(=O)c2nnn[n-]2)c1C(N)=O CHEMBL162430 CN(C)c1ccc(/C=C/c2sc3ccc(Cl)cc3[n+]2C)cc1 CHEMBL1945931 O=S(=O)(N/N=C/c1ccnc[n+]1[O-])c1ccccc1 CHEMBL3247003 -C[n+]1ccc(-c2c3nc(c(-c4ccccc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL432374 COc1cccc2c1[nH]c1c3[n+](cc(OC)c12)[C@H](c1ncc(OC)c2c1[nH]c1ccccc12)CCC3 CHEMBL3357423 COc1cccc2c1[nH]c1c3[n+](cc(OC)c12)[C@@H](c1ncc(OC)c2c1[nH]c1ccccc12)CCC3 CHEMBL3357424 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccn2)c1O CHEMBL173173 @@ -1935,6 +2070,7 @@ CC[n+]1c(/C=C/N(C)c2ccccc2)sc(-c2ccccc2)c1-c1ccccc1 CHEMBL579233 CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C\c1cccc[n+]1C CHEMBL443303 CCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21 CHEMBL3220284 COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccc(F)cc1C3=O CHEMBL230319 +CCO[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21 CHEMBL5182263 C=CCCC(=O)C(=[N+]=[N-])C(=O)CCC(=O)c1ccccc1 CHEMBL1976247 CCc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1 CHEMBL3644441 [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3703572 @@ -1983,28 +2119,32 @@ N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cc[n+]([O-])cc4)[nH]n3)ccc2Cl)c1 CHEMBL1801254 [O-][s+]1cc(Oc2ccccc2)c2ccccc21 CHEMBL596546 Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2 CHEMBL3220268 CCOc1cc2c(cc1OCC)S(C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 CHEMBL539572 -COCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@@H]1[C@@H](COP(=O)([O-])[S-])O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OC CHEMBL508939 +COCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])[S-] CHEMBL508939 CCCCCCn1cc([C+](c2cn(CCCCCC)c3ccccc23)c2cn(CCCCCC)c3ccccc23)c2ccccc21 CHEMBL1253719 Clc1ccc2ns[s+]c2c1 CHEMBL2008365 Nc1c2ccn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3C[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350981 CNC(=N)N/N=C/c1ccc(-c2cn3ccsc3[n+]2C)cc1 CHEMBL316548 O=C(Nc1ccc(F)cc1)N1N=C(c2cc[n+]([O-])cc2)CC1c1ccc(F)cc1 CHEMBL3893662 -[N-]=[N+]=Nc1ccc(COc2ccc(C(O)CCC(=O)O)cc2)cc1I CHEMBL1615597 [N-]=[N+]=Nc1ccc(COc2ccc(C(O)CCC(=O)[O-])cc2)cc1I CHEMBL1243247 +[N-]=[N+]=Nc1ccc(COc2ccc(C(O)CCC(=O)O)cc2)cc1I CHEMBL1615597 CC(=O)OCc1ccccc1N(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 CHEMBL292098 O=C(Cc1cccs1)[N-]C1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12 CHEMBL2079707 Cc1ccc(OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cn1 CHEMBL550028 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5cccc(Br)c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C CHEMBL4470908 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5cccc(Br)c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C CHEMBL4470908 +COc1ccc(N(Cc2cc(OC)c(OC)c(OC)c2)C(=O)CN=[N+]=[N-])cc1O CHEMBL5190658 CC(CCn1cc[n+](C)c1/C=N/O)C(C)(C)[N+](=O)[O-] CHEMBL28944 CCNC(=O)[C@H]1OC(n2cnc3c(NC4CC5CC4C4OC54)[n+]([O-])cnc32)[C@H](O)[C@@H]1O CHEMBL608061 C[n+]1ccn(CCCCCCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1 CHEMBL2323431 [N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1 CHEMBL3236181 CCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O CHEMBL1975396 +Cc1ccc2c(c1)C(c1ccccc1)=Nc1ccc(C)cc1C(c1ccccc1)=N2 CHEMBL4922137 CCc1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12 CHEMBL2262626 O=C1C2=C(OC(Cn3cc(CNc4ccc5n4[B-](F)(F)[N+]4=C(Cl)C=CC4=C5c4ccccc4)nn3)C2)C(=O)c2ccccc21 CHEMBL4069900 +CC(=O)Nc1ccc(-c2cn3c4ccccc4ccc3[n+]2C)cc1 CHEMBL5019621 COc1ccc(CC2(C)[N+]([O-])=c3ccccc3=[N+]2[O-])cc1 CHEMBL569334 CCc1c[n+]([O-])c(C)cc1[N+](=O)[O-] CHEMBL1987303 CS(=O)(=O)c1cccc2c1[n+]([O-])nc(N)[n+]2[O-] CHEMBL52475 +CCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12 CHEMBL5188461 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2cccnc2)n1 CHEMBL69556 CC1(CCl)[N+]([O-])=C2CCCCC2=[N+]1[O-] CHEMBL1482715 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4c(C)nc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C CHEMBL4112834 @@ -2023,6 +2163,8 @@ CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL3897513 CN1CCN(CCNC(=O)COc2ccc3oc4c(NCCN5CCN(C)CC5)c5ccccc5[n+](C)c4c3c2)CC1 CHEMBL4116086 CCN1C=Cc2ccccc2/C1=C\c1ccc2ccccc2[n+]1CC CHEMBL577668 CCCCc1c(Cl)[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL2337678 +CN(C)c1ccc(/C=C/C2=[O+][B-](F)(F)OC(/C=C/c3ccc(OCCOCCF)cc3)=C2)cc1 CHEMBL5181553 +CN(C)c1ccc(/C=C/C2=[O+][B-](F)(F)OC(/C=C/c3ccc(OCCOCC[18F])cc3)=C2)cc1 CHEMBL5204614 C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCN=[N+]=[N-] CHEMBL3612104 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CC2CCC1C2)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4543267 [N-]=[N+]=Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1 CHEMBL1914705 @@ -2036,8 +2178,9 @@ Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O CHEMBL513517 N#CC1=C([C-](C#N)C#N)NC(O)(C2CC2)C([n+]2ccccc2)C1c1ccccc1F CHEMBL1536738 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(/C([O-])=N/C#N)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3884197 c1ccc2cc(C[n+]3cn(Cc4c5c(cc6c4OCC6)OCC5)c4ccccc43)ccc2c1 CHEMBL4117289 -Cn1c(Cl)c(/C=C\c2cccs2)[n+]2c1SCC2 CHEMBL538861 +COc1ccc2c(/C=C/c3cc[n+](C)cc3)cn(Cc3ccccc3)c2c1 CHEMBL4901905 COc1cc2cc3c(=O)[nH]c(=O)c-3cc3ccccc3c2c(OC)c1OC CHEMBL3099445 +Cn1c(Cl)c(/C=C\c2cccs2)[n+]2c1SCC2 CHEMBL538861 Cn1c(Cl)c(/C=C/c2cccs2)[n+]2c1SCC2 CHEMBL1195980 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O CHEMBL4211980 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O CHEMBL4301118 @@ -2055,7 +2198,9 @@ COc1cc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC CHEMBL4460000 COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2cccc(Br)c2)cc1 CHEMBL4483662 CCN1C(=O)C2C(N=C(N=[N+]=[N-])N2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12 CHEMBL483655 CCn1c(=O)/c(=C2\Sc3ccc(C)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)(F)F CHEMBL4302451 +Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL4870691 CN(C)C(=O)Oc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL4789260 +c1cc2cccc3c4cc5n[n+]6c7ccccc7n7cccc7c6cc5cc4c(c1)c23 CHEMBL5179437 Cc1n2nc(N)sc2n[n+]1Cc1ccccc1 CHEMBL1965449 CCn1c(=O)/c(=C2\Sc3cc(SC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl CHEMBL4301220 CC(=O)[C@@]12OC(C)(c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)O[C@@H]1CC1C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]12C CHEMBL267542 @@ -2066,22 +2211,23 @@ CCc1ccc(-c2csc3[n+]2CCN3C(C)=O)cc1 CHEMBL1500638 C[N+](C)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1 CHEMBL260946 O=P1(O)OCCCCCC[n+]2cnc3c(c2)ncn3[C@@H]2O[C@H](COP(=O)(O)O1)[C@@H](O)[C@H]2O CHEMBL377808 Cc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL448731 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](Cc7ccc8ccccc8c7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4473073 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](Cc7ccc8ccccc8c7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4473073 CCCCc1nc(-c2cncc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL101597 Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1Cc1ccc(Br)cc1 CHEMBL4116274 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccco4)cc3)[C@H]2SC1 CHEMBL342748 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(N=[N+]=[N-])cc1 CHEMBL2107615 CCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338354 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](Cc7ccccc7Br)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4581798 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](Cc7ccccc7Br)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4461962 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](Cc7ccccc7Br)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4581798 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](Cc7ccccc7Br)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4461962 COC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CC1 CHEMBL4581491 C[n+]1ccn(CCCC(C)(C)[N+](=O)[O-])c1/C=N/O CHEMBL32086 -CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O CHEMBL149972 -CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)c4nnn[n-]4)[C@@H]3[C@H](O)C[C@@H]2C1 CHEMBL4067958 -CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)c4nnn[n-]4)[C@@H]3[C@@H](O)C[C@@H]2C1 CHEMBL4062052 +CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O CHEMBL149972 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)c3nnn[n-]3)CC[C@@H]12 CHEMBL4062052 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)c3nnn[n-]3)CC[C@@H]12 CHEMBL4067958 CC(C)(C)c1cc([N+](=O)[O-])c2ccccc2[n+]1[O-] CHEMBL3244936 COc1ccc2cc3[n+](cc2c1NCCc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915205 CCCCCCCCCCCC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL270280 +Cc1c(/C=C/C2=CC(/C=C/c3cnn(-c4ccccc4)c3C)=[O+][B-](F)(F)O2)cnn1-c1ccccc1 CHEMBL5207355 [C-]#[N+]c1cccc(CNC(=O)c2cc(C(=O)N[C@H](CC)c3ccccc3)c3n2CCOC3)c1 CHEMBL4111367 COc1ccc(Cl)cc1C(=O)NCNc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 CHEMBL1627051 C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 CHEMBL4442431 @@ -2132,15 +2278,17 @@ O=C1NCc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc21 CHEMBL4530502 CCC[n+]1ccccc1-c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4cccc[n+]4CCC)cc3)cc2)cc1 CHEMBL3230731 CCCNC1=[N+](C)c2c(N)c(Cl)c(N)c3nc(C(N)=O)cc1c23 CHEMBL4096499 COc1ccccc1[B-]1(c2ccccc2OC)[NH2+]CCO1 CHEMBL2386011 -C[C@@H]1[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O CHEMBL2022671 +C[C@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(N=[N+]=[N-])[C@H]1O CHEMBL2022671 Cc1c2c[n+](C)ccc2c(C(=O)NCCOCCN)c2[nH]c3ccccc3c12 CHEMBL3936064 CC(C)(C)n1cc[n+](CC(=O)c2ccccc2)c1 CHEMBL507271 +CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2 CHEMBL5171703 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C2CCCCC2)c1O CHEMBL170577 [O-]/[N+](CCCCCCCCCC/C=C\CCc1cccnc1)=N\CCCCCCCCCC/C=C\CCc1cccnc1 CHEMBL4795241 CC(C)(C)n1c(=O)cc(-c2cccs2)[s+]1[O-] CHEMBL4537433 CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1sc2c3ccccc3ccc2[n+]1CC CHEMBL30685 COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 CHEMBL550022 C[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(N=[N+]=[N-])nc2ncnn12)C(F)(F)F CHEMBL4129502 +COCCNc1cc(NC(=O)c2cnn3ccc(C=O)nc23)ncc1C#N CHEMBL5220291 CCCCCS(=O)(=O)[N-]C(=O)/C=C/c1ccc(OCCOC)cc1Oc1ccc(C(F)(F)F)cn1 CHEMBL2024613 CN(C)c1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 CHEMBL602296 COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1 CHEMBL1092591 @@ -2151,6 +2299,7 @@ Cn1c(C[C@H](N)C(=O)O)cnc1S[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH] CCOC(=O)c1cccc(OS(=O)(=O)[N-]C(=O)Nc2nc(C)cc(OC)n2)c1 CHEMBL4513481 CCC1=C(CC)/C2=C/c3[nH]c(c(C)c3CC)/C=C3/c4ccccc4/C(=C/C4=N/C(=C\C1=N2)C(CC)=C4C)C3(OC)OC CHEMBL1187547 [C-]#[N+]c1ccc(OC)c(-c2c[nH]c3ncnc(N(C)C)c23)c1 CHEMBL3916251 +C[n+]1cccc2c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3cccc4c3ccc[n+]4C)C5=O)cccc21 CHEMBL5221196 [N-]=[N+]=NCCc1ccccc1 CHEMBL3236136 CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2430078 CCCN(C)c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430352 @@ -2159,6 +2308,7 @@ CCCCCC[C@H](CN=[N+]=[N-])n1cnc2c(N)ncnc21 CHEMBL423163 CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 CHEMBL1813548 C[n+]1c(-c2ccc(/C=N/Nc3nc[nH]n3)cc2)cn2ccsc21 CHEMBL1189392 [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F CHEMBL3958249 +CCOC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL4871654 CSc1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2153308 COc1ccc2cc3[n+](cc2c1NCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915191 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL1160479 @@ -2174,6 +2324,7 @@ C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1 CHEMBL295054 COc1cccc(C(=O)C[N+]2=CN(C)CC2)c1 CHEMBL414398 [N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I CHEMBL155615 O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1cccnc1 CHEMBL1957416 +CCN1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C)c2C1=O CHEMBL5182177 O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(O)cc1 CHEMBL2409262 C[C@@H](CN=[N+]=[N-])CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O CHEMBL1553962 CSP(=NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270458 @@ -2185,8 +2336,9 @@ CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCN)N= CN1CCN(c2cc(/C=C/c3cc4ccccc4[nH]3)[n+](C)c3ccccc23)CC1 CHEMBL3425902 O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ncccc1-n1cncn1 CHEMBL370050 CN(C)c1ccc(/C=C/c2cc3ccccc3c[n+]2C)cc1 CHEMBL1865430 -CNc1cc(N)[n+](OS(=O)(=O)[O-])c(N)n1 CHEMBL50989 +O=[N+]([O-])c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4873937 O=S(=O)(N/N=C/c1cccn[n+]1[O-])c1ccccc1 CHEMBL3247006 +CNc1cc(N)[n+](OS(=O)(=O)[O-])c(N)n1 CHEMBL50989 CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O CHEMBL493404 CCCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL389391 C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccc(N)cc21 CHEMBL110140 @@ -2203,7 +2355,10 @@ COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] CHEMBL175954 N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1-n1cncn1 CHEMBL194120 CC1=C(OCC(O)CN=[N+]=[N-])C(C)SC1=O CHEMBL1093062 O=S([O-])([O-])=S CHEMBL2096650 +Cc1n(Cc2ccccc2)cc[n+]1CCc1ccc(O)cc1 CHEMBL5183895 Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C CHEMBL1314147 +[N-]=[N+]=N[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O CHEMBL5208810 +[N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O CHEMBL1230883 Cc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2 CHEMBL1354190 O=C(O)C1=C/C(=C\C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1 CHEMBL1172614 CC(C)C[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(=O)O CHEMBL2436139 @@ -2217,10 +2372,12 @@ C[n+]1c2cccc(Cl)c2cc2[nH]c3ccccc3c21 CHEMBL1642000 Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N)cc3)[s+]2)cc1 CHEMBL149925 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)CC)c(C)c1Cl CHEMBL3640901 N[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 CHEMBL1627265 +C[n+]1ccccc1/C=C/c1c[nH]c2ccccc12 CHEMBL4940671 CCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814005 +CC1=CC(C)=[N+]2C1=C(CCCCc1cn(CC(=O)N3CCc4nc(NC(=O)[C@@H]5CCN(C#N)C5)sc4C3)nn1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL5185941 COC(CN=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3142953 CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 CHEMBL1277764 -CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCN=[N+]=[N-])C=C[C@@]23C(=O)OCOC(C)=O)cc1 CHEMBL4175537 +CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCN=[N+]=[N-])C=C[C@]32C(=O)OCOC(C)=O)cc1 CHEMBL4175537 CCCCc1nc(COc2ccc(CC3SC(=O)[N-]C3=O)cc2)cn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 CHEMBL4282911 CCNc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL2153329 Brc1ccccc1C[n+]1cn(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc21 CHEMBL4116528 @@ -2238,8 +2395,10 @@ O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1cc(C(=O)N/N=C/c2cc[n+](Cc3ccccc3)c3cccc Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCNc2n[n+]([O-])c3ccccc3[n+]2[O-])c2ccccc21 CHEMBL513210 COc1ccccc1C(=O)C[n+]1ccn(C)c1 CHEMBL75279 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL400351 +Cc1ccc(-c2csc(NCc3ccccc3)[n+]2Cc2ccccc2)cc1 CHEMBL4901216 COc1ccc2[nH]c3c(C)c4cc[n+](C5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc4c(C)c3c2c1 CHEMBL2114334 COc1ccc2[nH]c3c(C)c4cc[n+]([C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)cc4c(C)c3c2c1 CHEMBL2115300 +CN(C)c1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1 CHEMBL4859606 CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 CHEMBL1305873 Cc1cn(C2C/C(=[N+](/[O-])O)C(CO)O2)c(=O)[nH]c1=O CHEMBL358080 CN(C)C(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1085022 @@ -2248,9 +2407,10 @@ CCCNP(=O)(CCl)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL191 CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1 CHEMBL1314482 Cc1ccn2cc(-c3ccc(/C=N/NC(=N)NO)cc3)[n+](C)c2c1 CHEMBL104588 C[n+]1ccc2c(ccc3c4ccccc4[nH]c23)c1 CHEMBL46038 +CC(C)(C)c1cc[n+]2c(c1)ncc1sc(=O)[n-]c12 CHEMBL5008994 CCCCCCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccccc1 CHEMBL4301988 -O=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL557903 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(N)=O)C4)nc3c2)n1 CHEMBL394051 +O=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL557903 Cn1c[n+](CCCCCCCCCC[n+]2cn(C)c3ccccc32)c2ccccc21 CHEMBL422514 CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1 CHEMBL1474742 O=S(=O)(N=[Se](=O)(c1ccccc1)c1ccccc1)c1ccccc1 CHEMBL1975388 @@ -2264,6 +2424,7 @@ CC1=[N+](CC(=O)c2ccccc2)CCn2cccc21 CHEMBL1391081 Cc1c(C(=O)CSCCNC(=O)c2ccc3ccccc3c2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827691 COc1cc([Se](=O)(=O)/C=C/c2cccc3c2ccn3C)cc(OC)c1OC CHEMBL4780915 [C-]#[N+]c1cnc(C(O)CN2C3COCC2CN(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)cc1OC CHEMBL3983666 +Cn1c[n+](CC(=O)C(C)(C)C)c2c1C(=O)c1ccccc1C2=O CHEMBL4877934 CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccccc1 CHEMBL2409253 BP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O CHEMBL2448386 BP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O CHEMBL388190 @@ -2304,6 +2465,7 @@ O=[Se](=O)(c1ccc(Cl)cc1)c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)n1 CHEMBL2229350 CSCC[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-] CHEMBL4761740 Cc1c(Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1774809 C[C@]12C[C@H](c3ccc(OCCN=[N+]=[N-])cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CHEMBL1950692 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4C[C@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5190157 COc1ccc2c(c1)CN1c3ccc(OC)cc3CN2C1CCCCCCCN=[N+]=[N-] CHEMBL1761842 Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2C(c1ccccc1)c1cc2ccccc2oc1=O CHEMBL4638085 C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CHEMBL3351028 @@ -2326,25 +2488,32 @@ Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL102424 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCOCC2)c1 CHEMBL1626925 [BH3-][P+]1(CC[P@@+]([BH3-])(c2ccccc2)c2ccccc2OC)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C CHEMBL2374533 CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21 CHEMBL2164702 +N=[S@](=O)(c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1)C1CCC1 CHEMBL5091835 +N=[S@@](=O)(c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1)C1CCC1 CHEMBL5085744 +COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(=O)(CCCO)=NC#N)c2)ncc1F CHEMBL5092100 CC1N(C)c2ccc(/C=C/c3sc4ccccc4[n+]3C)cc2C1(C)C CHEMBL4553984 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1Br CHEMBL4301440 C[n+]1ccc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc2)cc1 CHEMBL3230718 CCc1cccc(CC)c1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1 CHEMBL1388064 +CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21 CHEMBL5186288 COc1ccc2c(c1)[n+]([O-])c1ccc(O)cc1[n+]2[O-] CHEMBL359882 CNCCn1c(N)nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21 CHEMBL437812 -Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C1CCC1 CHEMBL3942334 O=C1OC(Cn2cc[n+]3ccccc23)CC1(c1ccccc1)c1ccccc1 CHEMBL342398 +Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C1CCC1 CHEMBL3942334 CC(Cc1ccccc1)[n+]1[cH-]/c(=N/C(=O)Nc2ccccc2)on1 CHEMBL2105246 C[n+]1nn(Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O CHEMBL1644458 CCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 CHEMBL3319594 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)COC(N)=N4)c2)nc1 CHEMBL3672944 COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)cc(OC)c1OC CHEMBL3425898 O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL441140 +c1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)[C@H](c3ccccc3)C2)cc1 CHEMBL4893209 Cc1c2c[n+](CCN)ccc2cc2[nH]c3ccccc3c12 CHEMBL3916130 +C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(=O)N[C@H](CCC(=O)O)C(N)=O CHEMBL5203123 CC1(C)CC(=O)C(=[N+]=[N-])C(=O)C1 CHEMBL1971331 NCc1ccc(NC(=O)c2c([O-])ccc[n+]2Cc2nccn2Cc2ccccc2)cc1 CHEMBL4208878 CC(=O)N1CCN(Cc2c([O-])on[n+]2-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C(C)=O)CC4)cc3)cc2)CC1 CHEMBL2282176 C=CC(C)(C)c1c(C2=C(O)C(O)=C(c3c[nH]c4c(CCC(C)(C)O)cccc34)C(=O)C2=O)c2ccccc2n1C CHEMBL279543 +Cc1ccc2n(c1)c1cc(C(C)(C)C)nc(-c3ccccc3)c1[n+]2Cc1ccccc1 CHEMBL4862933 COC(=O)Nc1nc2cc(C(=O)c3cc(C([N+]#N)C(F)(F)F)cs3)ccc2[nH]1 CHEMBL132946 [N-]=[N+]=NCCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 CHEMBL470189 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CCCC3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL3581780 @@ -2361,12 +2530,14 @@ CC(c1ccc2oc3ccccc3c2c1)n1c[n+](CC(=O)c2ccc(F)cc2)c2ccccc21 CHEMBL2408529 COc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccc(Cl)cc1N2C CHEMBL270560 Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C CHEMBL419733 CC(=O)OCCCc1cc2c3c([n+](C)c4ccc(CCCOC(C)=O)cc4c3c1)-c1ccccc1N2C CHEMBL225103 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 CHEMBL2234899 CC(C)(C)C1CCC(CI)(N=[N+]=[N-])CC1 CHEMBL1986521 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1cc[n+](CC(=O)c2ccccc2)c1 CHEMBL4446769 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL455983 CCOC(=O)N1CCN([N+]([O-])=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL3183463 [N-]=[N+]=NCC(=O)Nc1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O CHEMBL4539926 Cc1c(C(=O)N=[N+]=[N-])[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1171577 +Cc1ccc2nc(-c3ccc(Br)cc3)[n+]([O-])n2c1 CHEMBL5206725 COc1ccc(C2(O)C[N+](c3ccc(C)cc3)=C3CCCCN32)cc1 CHEMBL1740852 CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 CHEMBL4294842 Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2N)c1N CHEMBL236741 @@ -2404,7 +2575,7 @@ Cc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] CHEMBL51986 CCCCCCSc1nc(N)c2ncn(C3O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]3O)c2n1 CHEMBL607771 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCCC[N+](C)(C)C)cc12 CHEMBL4060348 CCOC(=O)CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O CHEMBL56328 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccc6ccccc6c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C CHEMBL4465615 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccc6ccccc6c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C CHEMBL4465615 C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C CHEMBL1984791 CN(C)/C=N\c1cc[n-]c(=O)n1 CHEMBL2028325 [O-][n+]1nc(CCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CC(CO)C3 CHEMBL484379 @@ -2432,11 +2603,12 @@ CC(C)(C)OC(=O)N(C1=NC(c2cccc(OC(F)(F)F)c2)=C[N+]2=C(/C=C3\NC(=O)NC3=O)C=NC12)C1C CC(C)=CCC1=C(N=[N+]=[N-])C(=O)c2ccccc2C1=O CHEMBL2023285 C[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S([NH-])(=O)=O)c1 CHEMBL3317645 C[n+]1ccc2cc(N)ccc2c1 CHEMBL4116840 +[O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc21 CHEMBL4860684 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-] CHEMBL404004 C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N=[N+]=[N-])cc3[C@H]1CC2 CHEMBL594474 c1cc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1 CHEMBL364654 -CC(=O)N[C@@H]1[C@@H](O)C[C@](OCc2ccccc2)(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CN=[N+]=[N-] CHEMBL241368 -CC(=O)N[C@@H]1[C@@H](O)C[C@](OCc2ccccc2)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CN=[N+]=[N-] CHEMBL1206201 +CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CN=[N+]=[N-])O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O CHEMBL241368 +CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CN=[N+]=[N-])O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O CHEMBL1206201 S=P(c1ccccc1)(c1ccccc1)c1c[n+](C/C=C/c2ccccc2)c2ccccn12 CHEMBL1590604 CSc1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1972683 COc1ccc2[nH]c3c(C)c4cc[n+](C5OC(CO)C(O)C(O)C5O)cc4c(C)c3c2c1 CHEMBL26491 @@ -2459,6 +2631,7 @@ Cc1cccc(CCNc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c1 CHEMBL1330287 c1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1 CHEMBL1479560 Nc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O CHEMBL456074 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)OCc2ccccc2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4109305 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cccc(C(F)(F)F)c3)CCCN21 CHEMBL4854539 C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4 CHEMBL463327 C#[N+]C(C(=O)N1CCOCC1)c1ccccc1 CHEMBL2068738 COc1ccccc1N1CCN(c2cc3c(cc2C#N)[n+]([O-])c2cc(Cl)ccc2[n+]3[O-])CC1 CHEMBL124800 @@ -2473,7 +2646,6 @@ Cc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-] CHEMBL3244958 Cc1n(Cc2ccccc2)c2ccc(Cl)cc2[n+]1C CHEMBL1708462 Cc1c2cc[n+](CCN)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3958267 [C-]#[N+]c1ccc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1 CHEMBL3667412 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 CHEMBL2234899 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2cccc(C(F)(F)F)c2)n1 CHEMBL2253137 O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCC1 CHEMBL1814222 [O-][N+]1=C(c2ccccc2)/C(=C2\C(c3ccccc3)=[N+]([O-])c3ccccc32)Cc2ccccc21 CHEMBL1987757 @@ -2504,24 +2676,27 @@ O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL241543 O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-] CHEMBL1422328 CC[N+]1(CC)Cc2ccccc2[B-]1(O)O CHEMBL91103 Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)cc1C CHEMBL1470196 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4441359 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](CC(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4581272 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4441359 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](CC(=O)c6ccccc6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4581272 COc1cc2c(cc1OC)S(C)(=O)=NC(NCc1ccccc1)=N2 CHEMBL541102 COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-] CHEMBL514296 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+](C)(C)C)cc12 CHEMBL4116434 C[n+]1c2cc(N)ccc2cc2ccc(N=[N+]=[N-])cc21 CHEMBL168317 CC(=O)C(=[N+]=[N-])C(=O)NCC#N CHEMBL1967603 CCCCCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL1966765 +CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 CHEMBL5189298 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(NCCc4ccccc4)c32)O[C@@H]1CO CHEMBL2430349 COc1ccc(-c2cc(C)c(N)[n+](CCCC(=O)O)n2)cc1 CHEMBL314268 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@H]1CCN(C(C)=N)C1 CHEMBL390067 [N-]=[N+]=NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O CHEMBL4786434 Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 CHEMBL4650774 [N-]=[N+]=NC1C(F)C(CO)OC1n1ccc(N)nc1=O CHEMBL305496 +CC[n+]1c2c(C)nc(C(C)(C)C)cc2n2ccccc21 CHEMBL4870832 COc1ccc2[nH]cc(/C=C/c3cc[n+](C)cc3)c2c1 CHEMBL1433820 CN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1 CHEMBL1852736 Cc1c(N2CCCC2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2153311 Cc1cc(N(C)C)cc(C)[n+]1[O-] CHEMBL1459960 +CC(C)C1=[N+](Cc2cccc(C(F)(F)F)c2)[B-](c2ccccc2)(c2ccccc2)OC1=O CHEMBL5182766 O=C(Nc1ccc(Cc2nn[n-]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL2079777 [N-]=[N+]=N[C@]1(COP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O CHEMBL222033 CCc1ccc[n+](-c2[n-]c(=O)sc2C=O)c1 CHEMBL1540760 @@ -2531,6 +2706,7 @@ COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)[s+]([O-])c2c1 CHEMBL4751659 COc1cccc2c1N(C(=O)CCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21 CHEMBL4470830 c1ccc(CSc2ncnc3c2ncn3Cc2ccc(-c3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 CHEMBL3326563 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)C)OCCSC(=O)C(C)C)O2)c(=O)[nH]c1=O CHEMBL262678 +CC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1Cc1ccccc1 CHEMBL4868030 CC1=C(O)C2=C(C(=O)[C@]3(C[C@H]4C(C)(C)[C@@H](Cl)CC[C@]4(C)O)OC(C)(C)[C@H](Cl)C[C@]3(Cl)C2=O)C(=[N+]=[N-])C1=O CHEMBL3104878 COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(C)C CHEMBL1791451 COC(=O)[C@@H](NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C CHEMBL1160401 @@ -2547,6 +2723,7 @@ CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3sc2c1 CHEMBL491769 C=C(C)[C@@H]1CC[C@]2(COC(=O)C[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 CHEMBL3094041 CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21 CHEMBL1492585 CC1(C)[N+]([O-])=[N+]([O-])C1(C)O CHEMBL1996533 +c1ccc(C[n+]2c3c(-c4ccccc4)nc(C4CC4)cc3n3ccccc32)cc1 CHEMBL4860537 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CC2COC(C)(C)O2)c1=O CHEMBL36925 Nc1n[s+]([O-])nc1NCCCOc1cccc(CN2CCCCC2)c1 CHEMBL306465 CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC CHEMBL295875 @@ -2582,6 +2759,7 @@ COc1ccccc1COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL561425 CNP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL224591 Cc1cn([C@@H]2O[C@H](CO)[C@H](N=[N+]=[N-])C2O)c(=O)[nH]c1=O CHEMBL445877 Cc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2430070 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F CHEMBL5174699 [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2ccc(Br)cc21 CHEMBL2153338 O=C(Oc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-])N1CCCC1 CHEMBL4795504 [O-][n+]1ccc2c(ccc3[nH]c4ccccc4c32)c1 CHEMBL72097 @@ -2594,7 +2772,6 @@ CC(=O)N1N=C(c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-]) [N-]=[N+]=NCc1cccc(C(=O)/C=C(\O)C(=O)O)c1 CHEMBL564495 [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)cc1C(F)(F)F CHEMBL4113274 [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)cc1C(F)(F)F CHEMBL3932384 -COc1ccc([I+]c2ccc(OC)cc2)cc1 CHEMBL3391852 CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL295959 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCCC(=O)O)O2)c(=O)[nH]c1=O CHEMBL163827 [N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c2n1 CHEMBL612046 @@ -2606,13 +2783,14 @@ C[N+]1=C(/C=C/c2ccc(N3CCCCC3)cc2)C(C)(C)c2ccccc21 CHEMBL4475403 CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1 CHEMBL38346 C[n+]1c(-c2ccccc2)c2ccccn2c1-c1n2ccccc2c(-c2ccccc2)[n+]1C CHEMBL4518145 C[B@@-]1(c2ccc(C(F)(F)F)cc2)N[C@@H](Cc2ccccc2)C(=O)O1 CHEMBL2375154 +Cc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21 CHEMBL4873748 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=[N+](/C)[O-] CHEMBL249438 [O-][n+]1nc(N2CCCC2)[n+]([O-])c2cc3c(cc21)CCC3 CHEMBL2153352 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(C(F)(F)F)cc3)c[n+]12 CHEMBL3426196 +[O-][I+2]([O-])O CHEMBL1161636 Cc1cc(S(=O)(=O)[N-]c2nc(N)n[nH]2)c(Cl)cc1Cl CHEMBL2028532 CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1 CHEMBL124562 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCCOc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL423322 -FC(F)(F)Oc1cccc2c1-c1ccccc1[I+]2 CHEMBL4302861 Fc1cccc(-[n+]2nc(-c3ccc(OCc4ccccc4)cc3)nn2-c2ccccc2)c1 CHEMBL271897 COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1 CHEMBL467657 COc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] CHEMBL300736 @@ -2632,13 +2810,14 @@ N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1 CHEMBL196182 Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CN=[N+]=[N-])cc1 CHEMBL480465 Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N4CCOCC4)cc3)[te+]2)cc1 CHEMBL147009 Cc1cc2c(cc1C(=O)c1ccccc1)[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-] CHEMBL124192 +C(#Cc1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1)c1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1 CHEMBL5221330 COCCOC(=O)c1cc(O)c(O)c2oc3cc(=[N+](C)C)ccc-3nc12 CHEMBL3745916 Cn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL577646 CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1CC CHEMBL3091950 Cc1ccc2cc3[nH]c4ccc(Br)cc4c3[n+](C)c2c1 CHEMBL191789 +C[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)c4ccccc34)ncn2)c2ccccc21 CHEMBL4556166 [O-]/N=[N+](/[O-])N1C2CCC1c1ccccc12 CHEMBL2376178 [O-]/[N+](=N/O)N1C2CCC1c1ccccc12 CHEMBL3039850 -C[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)c4ccccc34)ncn2)c2ccccc21 CHEMBL4556166 CCN1C(=Cc2cc(C)[n+](CCCN3CCOCC3)c(C)c2)Sc2ccccc21 CHEMBL4560199 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(C)cc3Br)c[n+]12 CHEMBL3426203 [C-]#[N+]c1ccc(-c2nnc([C@@H](CO)Nc3ccc([N+]#[C-])c(Cl)c3C)o2)cc1 CHEMBL3640875 @@ -2646,14 +2825,18 @@ COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C3CC3)nn12 CHEMBL2425754 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCSC(=O)C(C)(C)N)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL514374 O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCNCC2)c([N+](=O)[O-])c1 CHEMBL535162 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCNCC2)c([N+](=O)[O-])c1 CHEMBL258118 +CN(C)C(=O)Oc1cccc(OCc2cn3ccccc3[n+]2C)c1 CHEMBL4922973 CP([O-])(=S)N[C@@H](CCC(=O)[O-])C(=O)[O-] CHEMBL30872 Cc1nc(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(CO)c1O CHEMBL3093355 CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](CC)c(C)c21 CHEMBL3415680 +[N-]=[N+]=NCCCCCCCCN1[C@@H]2[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]21 CHEMBL5196078 +c1ccc2c([C+](c3c[nH]c4ccccc34)c3csc4ccccc34)c[nH]c2c1 CHEMBL4875682 CCCC[n+]1ccc(N)cc1 CHEMBL2236114 [C-]#[N+]c1ccc(C(=O)NC(CC=C)C(=O)NCCC)cc1 CHEMBL4555001 C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21 CHEMBL4650684 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(N4CCC4)c32)O[C@@H]1CO CHEMBL2430354 C[n+]1c2ccc(F)cc2c(Oc2ccccc2)c2[nH]c3ccccc3c21 CHEMBL92749 +C#CCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1 CHEMBL4862488 [C-]#[N+][C@H]1C(=C)[C@@H](C=C)C[C@@H]2[C@@H]1c1c[nH]c3cccc(c13)C2(C)C CHEMBL2071354 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1 CHEMBL3228074 Cc1c(C#N)c([O-])c(-[n+]2ccccc2)c(=S)n1-c1ccc(Cl)cc1 CHEMBL1719742 @@ -2666,6 +2849,7 @@ C=CCC[N+](C)(C)[BH2-]C#N CHEMBL500060 COc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-] CHEMBL394992 CN(/C=C/c1cc(-c2cccc(Br)c2)cc(-c2cccc(Br)c2)[o+]1)CCO CHEMBL4447824 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCN)O2)c(=O)[nH]c1=O CHEMBL416734 +CCC1=[N+]2N=C(c3ccccc3)C(=O)O[B-]2(c2ccccc2)Oc2cc(OC)ccc21 CHEMBL5077554 [N-]=[N+]=Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O CHEMBL219779 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4213501 O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)Cl)ccc1N/N=C\c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 CHEMBL4792878 @@ -2675,12 +2859,14 @@ O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Br)cc1 CHEMBL1328629 CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N CHEMBL1458068 COC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1085284 COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1 CHEMBL2297400 +Cc1cc2c3cccn3c3ccc(C(F)(F)F)cc3[n+]2nc1C CHEMBL5199014 Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1CC(=O)c1ccccc1 CHEMBL4117561 COc1ccc2cc3[n+](cc2c1NCCc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915204 CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)[C@@]4(C)CC[C@@H]32)C1 CHEMBL4579024 -CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 CHEMBL456980 CNc1ccc(C(=O)Oc2cc(O/N=[N+](/[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 CHEMBL436743 +CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 CHEMBL456980 CC(=O)NCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4524165 +CCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCC)c4)cc3)cc2)c1 CHEMBL5204094 C[n+]1cn(-c2ccccc2)cc1/C=N/O CHEMBL34978 CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21 CHEMBL4117438 [O-][n+]1nc(NC2CCCCC2)[n+]([O-])c2ccc(F)cc21 CHEMBL2153326 @@ -2720,7 +2906,7 @@ Nc1ccc(C2CCCCC2)n[n+]1CCCC(=O)O CHEMBL84412 C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21 CHEMBL597102 Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(C)s5)n4[B-]3(F)F)C(c3ccccc3)=C2I)s1 CHEMBL4784406 C[n+]1cc2c(c3ccccc31)Nc1cc(O)ccc1S2 CHEMBL1278152 -C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N=[N+]=[N-])cc3O)CCN12 CHEMBL71642 +C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N=[N+]=[N-])cc3O)CCN21 CHEMBL71642 NC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL233585 COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-] CHEMBL1641694 COC1=C2CN(C)CC[C@]34C(=O)C[C@@H]2[C@H]2[C@H](CC(=O)N(c5ccccc53)[C@@H]24)OC1 CHEMBL2164626 @@ -2736,6 +2922,8 @@ CN1CCC23c4c5ccc(O)c4O[C@H]2C=C[C@H](N=[N+]=[N-])[C@H]3C1C5 CHEMBL268703 c1ccc(Nc2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1 CHEMBL364022 CC[N+]1=C(/C=C/c2ccc([N+](=O)[O-])cc2)N(C(C)C)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4301432 Nc1cc(-c2ccccc2)cc[n+]1CCCc1ccc(CCC[n+]2ccc(-c3ccccc3)cc2N)cc1 CHEMBL393561 +Cc1nc(-c2ccccc2)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4845974 +CN(C)c1ccc(/C=C/c2cc(N3CCCC3)c3ccccc3[n+]2C)cc1 CHEMBL5177526 COc1ccc2c(c1)[n+]([O-])c1cc(C#N)c(N)cc1[n+]2[O-] CHEMBL126070 CCC1C(=O)N(CC)c2scc(C)[n+]2C1=O CHEMBL160634 [N-]=[N+]=NCC(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 CHEMBL3704038 @@ -2744,7 +2932,7 @@ N#[N+]c1cccc2cccc(S(=O)(=O)[O-])c12 CHEMBL304774 OC1(c2cccs2)C[N+](c2ccc(Cl)cc2)=C2CCCCN21 CHEMBL1740951 CCn1c(=O)/c(=C2\Sc3cc(OC(F)(F)F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4302761 Cc1cc(C(=O)O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] CHEMBL563235 -CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])CO[C@H](OP(=O)(O)O)[C@@H]1OC(C)=O CHEMBL256617 +CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OP(=O)(O)O)OC[C@@H]1N=[N+]=[N-] CHEMBL256617 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCCS)O2)c(=O)[nH]c1=O CHEMBL1161018 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)c2ccccc12 CHEMBL369807 Cc1cc2nc(/C=C/c3cc[n+](C)cc3)[nH]c2cc1C CHEMBL35942 @@ -2788,12 +2976,13 @@ CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 CHEMBL1359618 N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccc(C3OCCO3)cc2[n+]1[O-] CHEMBL4068064 Cc1cc(/C(O)=C(/C([S-])=Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1 CHEMBL1305809 CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](C)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL3329827 -[C-]#[N+][C@H]1[C@@](C)(C=C)CC[C@@H]2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)[C@@]12O CHEMBL559449 +[C-]#[N+][C@@H]1[C@]2(O)c3c(C(C)(C)C=C)[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C CHEMBL559449 C[n+]1cc2c(c3ccccc31)Nc1ccc(Br)cc1S2 CHEMBL1278063 C[n+]1c2n(c3nc(N)[nH]c(=O)c31)C1OC(C2)C(O)C1O CHEMBL1994111 CCCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL58218 C[n+]1c2ccccc2c(Nc2ccccc2)c2c(NS(C)(=O)=O)cccc21 CHEMBL107036 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O CHEMBL74346 +C[n+]1c2ccccc2c(-c2ccc(C=O)cc2)c2ccccc21 CHEMBL4856353 COc1ccccc1-c1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL1784294 Cc1c(C(=O)CNc2nc3ccccc3[nH]2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828001 CCCCN(CCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C CHEMBL21569 @@ -2801,8 +2990,10 @@ CC(C)=CCOC[n+]1ccn(C)c1/C=N/O CHEMBL147366 Cc1ccc(/C=C/C(=O)c2c([O-])on[n+]2-c2ccccc2)cc1 CHEMBL2000636 CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 CHEMBL1830932 COC[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 CHEMBL143537 +O=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccccc2)s1 CHEMBL4847822 CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[te+]c(-c3ccc(N)cc3)c2)cc1 CHEMBL435622 Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)CN=[N+]=[N-])cc1 CHEMBL480466 +Cc1cc(O)cc(OCCCCCCCCCCCCCC[n+]2ccc(/C=C/c3cc4c5c(c3O)CCCN5CCC4)cc2)c1 CHEMBL4857072 COc1ccc2cc3[n+](c4c2c1N(CCCN(C)C)C=C4)CCc1cc2c(cc1-3)OCO2 CHEMBL1770610 CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNOCc1ccccc1 CHEMBL2325811 CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc4c(c3)-c3ccccc3-4)cc21 CHEMBL1817682 @@ -2823,7 +3014,9 @@ CCc1cccc(=O)c([O-])c1 CHEMBL1965050 COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(OC)ccc3[n+]2[O-])cc1 CHEMBL475144 CC(OCn1cc[n+](C)c1/C=N/O)C(C)S(C)(=O)=O CHEMBL281693 O=C(O)COc1ccc(-n2nc3ccc(Cl)cc3[n+]2[O-])cc1 CHEMBL3735685 +C[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21 CHEMBL4874126 COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4541210 +O=C(O)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4859440 Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 CHEMBL472911 COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](N=[N+]=[N-])C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O CHEMBL500214 CN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814027 @@ -2840,6 +3033,7 @@ O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 CHEMBL478 [C-]#[N+]Cc1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1 CHEMBL3681404 Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCNc2n[n+]([O-])c3ccccc3[n+]2[O-])c2ccccc21 CHEMBL443424 COc1ccc2[nH]c3c(c(C)c4c(NCCCN5CCN(CCCN)CC5)nccc4[n+]3C)c2c1 CHEMBL391566 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)C4CCCC4)c3c[n+]1CC2 CHEMBL5172986 O=C(O)c1cn2c(n1)N=S(=O)(c1ccccc1)c1ccccc1-2 CHEMBL276032 CC(C)[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 CHEMBL563431 [N-]=[N+]=Nc1cc(Cn2ccsc2=N)cnc1Cl CHEMBL319885 @@ -2848,6 +3042,7 @@ CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H]12)c1n [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccn(C)n5)C4)c3C2)cnc1OC CHEMBL3643384 Cc1cc2c3c(cc(C)[n+]2nc1C)[nH]c1ccccc13 CHEMBL1182740 CCCCCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL211526 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(N)=O)cc1 CHEMBL5075996 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL4784582 C[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2ccccc21 CHEMBL4565331 CCc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1 CHEMBL4115986 @@ -2855,7 +3050,7 @@ C/C=C/[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cn CC1(C)C2CCCC1(C)[C@@H]2Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12 CHEMBL1290768 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC(C)CC(=O)OCSc3ccccc3CNCCC(N)=O)O2)c(=O)[nH]c1=O CHEMBL4745876 CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(NC(=O)NCCC[N+](C)(C)C)[n+]3C)cc1 CHEMBL2010252 -CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(N=[N+]=[N-])cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL2022772 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(N=[N+]=[N-])cc2C(F)F)(C(=O)O)C[C@@H]1O CHEMBL2022772 [N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1 CHEMBL1169416 [N-]=[N+]=N[C@H]1CN[C@@H](C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1 CHEMBL1169415 [C-]#[N+]c1cncc(-c2ccc3c(c2)C2(N=C(N)N(CC(F)(F)F)C2=O)C2(CCC(OC)CC2)C3)c1 CHEMBL3930721 @@ -2870,18 +3065,20 @@ CCOC(=O)COn1c(C)[n+]([O-])c2cc(C)ccc21 CHEMBL208031 C[C@H](N)CCn1c(N)nc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL259908 CC(C)(C)n1c(=O)cc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[s+]1[O-] CHEMBL4567388 O=C(/C=C/c1ccccc1[N+](=O)[O-])[n+]1nn([O-])c2ccccc21 CHEMBL3960170 -COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N=[N+]=[N-])[C@@H]23)cc1 CHEMBL3605638 +COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](N=[N+]=[N-])[C@H]32)cc1 CHEMBL3605638 CN(C)c1ncnc2c1nc(-c1ccco1)n2[C@@H]1O[C@@H]2COP(=O)([S-])O[C@H]2[C@H]1O CHEMBL1923696 Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1 CHEMBL2164698 Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCCCCCN3 CHEMBL2391673 O=Nc1c2[nH]c3ccccc3[n+]([O-])c-2c2ccccc12 CHEMBL1372085 +Cc1c(C)c(C)c(C[n+]2cn(Cc3cccc(C#N)c3)c3ccccc32)c(C)c1C CHEMBL5203192 [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(NC)nc4OC)n3C(C)C)C(=O)N2c2cccc(Cl)c2F)cc1 CHEMBL3653210 [O-][n+]1ccccc1[S-] CHEMBL1200471 c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12 CHEMBL1094553 +CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2c1N=S=N2 CHEMBL5008047 CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1814015 CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(Cl)c1 CHEMBL4116271 CN1c2ccccc2C2(C)CCN(C(=O)Cn3c[n+](Cc4ccc5ccccc5c4)c4ccccc43)C12 CHEMBL3747856 -C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105041 +C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105041 [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\C(N)C(=O)O)CP(=O)([O-])O)cc1 CHEMBL122603 [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\C(N)C(=O)O)CP(=O)(O)O)cc1 CHEMBL1205616 CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cc[n+](C)cc3)C[C@H]12 CHEMBL143901 @@ -2897,7 +3094,7 @@ CC(C)c1ccc2c(c1O)C(C)(N=[N+]=[N-])C2 CHEMBL4207255 [O-]c1ccccc1-c1ncn(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1 CHEMBL4585095 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O CHEMBL239183 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O CHEMBL374883 -CO[C@@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31COC(=O)c1ccccc1 CHEMBL3104790 +CO[C@@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1 CHEMBL3104790 CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1 CHEMBL1078412 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O)O2)c(N)nc1=O CHEMBL3350445 CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1 CHEMBL3092171 @@ -2919,7 +3116,7 @@ O=C1c2ccc(Cl)c(Cl)c2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL3742433 CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1 CHEMBL4434877 [C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)cc2OC)c2ccc(S(=O)(=O)Nc3nccs3)cc12 CHEMBL3682824 CCCCNC(=O)N/N=C/c1c(-c2ccccc2)no[n+]1[O-] CHEMBL58484 -CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H](OC2CC[C@@]3(C)C(CCC4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)[C@@H]1OC(C)=O CHEMBL1790603 +CC(=O)O[C@H]1[C@H](OC2CC[C@@]3(C)C(CCC4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O CHEMBL1790603 COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1 CHEMBL1422429 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccccc1 CHEMBL3747857 CN(C)c1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] CHEMBL300727 @@ -2953,6 +3150,7 @@ C=CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1n[n+]2[O-] CHEMBL428078 CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)cc1)[n+]1ccc(N(C)C)cc1 CHEMBL2435010 [C-]#[N+]c1ccc(NC(c2nnc(-c3ccccc3)o2)C(O)c2ccccc2)c(C)c1Cl CHEMBL3640856 [N-]=[N+]=Nc1ccc(I)cc1 CHEMBL3236179 +[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O CHEMBL5087622 c1ccc2cc(Cn3cc[n+](CCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4760035 Cc1ccc(OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)cc1 CHEMBL562941 CCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2c(C)ccc21 CHEMBL1440817 @@ -2963,8 +3161,8 @@ CCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)C=[N+]=[N-] CHEMBL152438 Cc1cc2c3c([n+](C)c4ccc(F)cc4c3c1)-c1cc(F)ccc1N2C CHEMBL158083 c1ccc(CN2CCCCCN(Cc3ccccc3)c3cc[n+](c4ccccc34)CCCCC[n+]3ccc2c2ccccc23)cc1 CHEMBL2391815 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1S(=O)(=O)CCO CHEMBL3971344 -Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273914 -Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307145 +Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273914 +Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307145 CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)C1c1ccccc1Cl CHEMBL430949 CC1c2cc(-c3ccc(/C=C4/[N-]C(=S)NC4=O)s3)ccc2C(=O)N1C CHEMBL3103425 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(=O)(=NC#N)C(C)C)cc2)cn1-c1ccnn1C CHEMBL3910785 @@ -2979,12 +3177,12 @@ Cc1ccc[n+](-c2nc([O-])sc2C=NNc2ccc([N+](=O)[O-])cc2)c1 CHEMBL1425966 CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C(C)C)co1 CHEMBL254942 C[C@H]1CCN[P@@+]([O-])(N(CCCl)CCCl)O1 CHEMBL3230843 C[C@@H]1CCN[P@@+]([O-])(N(CCCl)CCCl)O1 CHEMBL3230842 -CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[n+](C)c3ccc(Cl)cc23)c(OC)c1 CHEMBL3276562 CN(CCO)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C CHEMBL4302674 +CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[n+](C)c3ccc(Cl)cc23)c(OC)c1 CHEMBL3276562 CCCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21 CHEMBL1384004 C[n+]1cc2c(c3ccccc31)Nc1ccc(F)cc1S2 CHEMBL1277977 -COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@H](O)[C@H]2O CHEMBL248441 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@@H](O)[C@H]2O CHEMBL248440 +COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@H](O)[C@H]2O CHEMBL248441 CCc1n[n+]([O-])c2cc(OCCCO)ccc2[n+]1[O-] CHEMBL444102 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3)cc2N)cc1 CHEMBL3230791 C[n+]1c(/C=C/c2ccc(/C=N/NC(=O)c3ccc(N)cc3)cc2)cn2ccccc21 CHEMBL322673 @@ -3000,12 +3198,12 @@ C[n+]1ccn(CC(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1 CHEMBL159865 COc1ccc(C(=O)C[n+]2ccn(Cc3cc4ccccc4o3)c2)cc1 CHEMBL2430081 COC(=O)[C@@]1(OCCN=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 CHEMBL4062515 O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc[n+]([O-])c2c1 CHEMBL3244937 +COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4172831 COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C CHEMBL1944956 Cc1c2[nH]c3cc(OCc4ccccc4)ccc3c2cc[n+]1Cc1ccccc1 CHEMBL2164715 [N-]=[N+]=NCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2(N)CO)C(O)C(N)C1O CHEMBL37595 C[n+]1c2ccccc2c(NC(CS)C(=O)O)c2ccccc21 CHEMBL2005958 CC(C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/O CHEMBL149487 -COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4172831 CCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 CHEMBL1882154 [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(C)c1F CHEMBL3659163 COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccc(Cl)cc4)cc3)ccc2c1 CHEMBL4762753 @@ -3027,17 +3225,19 @@ C[n+]1ccc2cc(-c3ccccc3)[nH]c(=O)c2c1 CHEMBL3590688 OC1(c2ccc(Cl)cc2)C[N+](c2ccccc2)=C2SCCN21 CHEMBL1352120 CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL514879 COc1ccc(-c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])cc1OC CHEMBL1977744 -CC(=O)C[C@]1(O)c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL1915273 +CC(=O)C[C@]1(O)c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL5184812 CC(=O)CC1(O)c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL498286 Cc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCc2ccccc2-3)c(C)c1 CHEMBL1381600 CCCCC[n+]1ccc(N)cc1 CHEMBL2236115 FC(F)(F)c1ccc(C[n+]2ccc(N3CCCC3)c3ccc(Cl)cc32)cc1 CHEMBL4743873 +COc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n(C)c2N)c1 CHEMBL4977258 +CC[n+]1c2c(-c3ccccc3)nc(C3CC3)cc2n2ccccc21 CHEMBL4878305 COc1ccc2c(c1)c1c3c[n+](CCN4CCCCC4)ccc3ccc1n2C CHEMBL27581 CO[C@H]1CO[C@@H]([n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)[C@H](O)[C@H]1O CHEMBL284901 COc1ccc2[nH]c3c(C(=O)NCCN)c4cc[n+](C)cc4c(C)c3c2c1 CHEMBL3981431 -C[C@H]1C(/C=C/c2cc[n+](C)cc2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 CHEMBL68949 -COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1 CHEMBL4777643 +C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc[n+](C)cc3)[C@H](C)[C@H]12 CHEMBL68949 Cc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5ccccc5oc4=O)nc3s2)cc1 CHEMBL2297921 +COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1 CHEMBL4777643 CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21 CHEMBL115470 CO/N=C(/C(=O)N[C@H]1CN(c2c([O-])c(=O)c2=O)C1=O)c1csc(N)n1 CHEMBL39520 C/C(=N\N=C(/S)N1CCN(C=O)CC1)c1cccc[n+]1[O-] CHEMBL353501 @@ -3046,14 +3246,15 @@ N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL2430613 CC[C@]1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])O[C@H](OCc2ccccc2)[C@@H]1OC(C)=O CHEMBL1984010 Cc1n(C)c(I)c(I)[n+]1CC(=O)c1ccccc1 CHEMBL2334993 COc1ccc2c(c1)[n+]([O-])c(/C=N/NC(=O)c1ccncc1)c(C)[n+]2[O-] CHEMBL1777915 +COc1ccc2c(c1)[n+]1nc(C)c(C)cc1c1cccn21 CHEMBL5192994 CCCCCCCCCCCCCC(=O)OCC(COP(=O)([S-])OCC[N+](C)(C)C)OC CHEMBL3093104 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1c[n+](Cc2ccc(F)cc2F)cn1 CHEMBL1852250 CCSc1ccc2n(c1)cc(-c1ccc(/C=N/Nc3nc(N)nc(N)n3)cc1)[n+]2C CHEMBL105472 CCCCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1 CHEMBL2078661 CN1c2ccccc2-c2c3c1cccc3c1ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc1[n+]2C CHEMBL411845 O=[N+]([O-])c1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)cc1 CHEMBL598800 -COC(=O)CNP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160412 O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Nc1nc2ccccc2s1 CHEMBL3706690 +COC(=O)CNP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160412 CN(C)c1ccc(-c2cc(-c3ccccc3)[se+]c(-c3ccc(N(C)C)cc3)c2)cc1 CHEMBL345079 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1095620 O=S(=O)(c1ccccc1)c1ccc(/N=N/[O-])nc1 CHEMBL2028210 @@ -3065,7 +3266,7 @@ Cc1ccc2oc(/C=C/C=C3\Sc4ccc(F)cc4N3C)[n+](C)c2c1 CHEMBL3220276 Cc1ccc(S(=O)(=O)CCOP(=O)(OCCS(=O)(=O)c2ccc(C)cc2)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 CHEMBL3343579 CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])C(C)(C)CCC1 CHEMBL3392171 O=C([O-])C1=C(CSc2cc[n+](Cc3ccccc3)cc2)CS[C@@H]2[C@H]([N-]c3cc[n+](Cc4ccccc4)cc3)C(=O)N12 CHEMBL3559579 -[N-]=[N+]=Nc1ccc2c(=O)n(CC(=O)N3CCN(CCOCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)CC3)sc2c1 CHEMBL4748339 +[N-]=[N+]=Nc1ccc2c(=O)n(CC(=O)N3CCN(CCOCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)sc2c1 CHEMBL4748339 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccc(Cl)c2)cc1)C3 CHEMBL418463 COc1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-] CHEMBL240785 O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1774875 @@ -3080,8 +3281,8 @@ CN(C)CCn1cc[n+](C)c1/C=N/O CHEMBL28571 CCCCCCCC[n+]1ccn(CCCCCCCCCCn2cc[n+](CCCCCCCC)c2)c1 CHEMBL4633817 CC(=O)Nc1nc([O-])c2c(n1)n(CC(=O)c1ccc(O)c(C(N)=O)c1)c[n+]2C CHEMBL3086480 COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1 CHEMBL4563298 -CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C CHEMBL4299959 CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C CHEMBL3187378 +CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C CHEMBL4299959 [N-]=[N+]=Nc1cccc2c(=O)c3cccc(CC(=O)O)c3oc12 CHEMBL244181 CN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(-n3cnc4cncnc43)cc2)cc1 CHEMBL3219754 COCC(C)Nc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL2153333 @@ -3089,6 +3290,7 @@ Cc1cc(NCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c3ccccc23)c2ccccc2[n+]1Cc1ccccc1 CHEMBL3 Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n3nc(-c4ccco4)nc23)n1 CHEMBL382357 Cn1c(=O)c2ccccc2c(=O)n1CCCN=[N+]=[N-] CHEMBL3290856 CN1/C(=C/c2cc[n+](C)c3cccc(Cl)c23)Sc2ccccc21 CHEMBL4473091 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O CHEMBL5204743 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1cccc(Br)c1 CHEMBL4749013 CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccc(Br)cc1-2 CHEMBL3306044 O=C(Nc1ccccn1)c1nnn[n-]1 CHEMBL165546 @@ -3101,7 +3303,7 @@ CCN(CC)/[N+]([O-])=N\[O-] CHEMBL1627017 Cc1nnc(/C=N/[O-])s1 CHEMBL3250340 [N-]=[N+]=NCc1nnc(-c2cc(S(N)(=O)=O)c(SCc3ccccc3)cc2Cl)o1 CHEMBL4097363 CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21 CHEMBL3220283 -CC(=O)O[C@H]1C2=C(C([N+]#N)=C3C(=O)C4C(=O)C=CC=C4C([O-])=C32)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O CHEMBL3349322 +CC(=O)O[C@@H]1C2=C(C3=C([O-])C4=CC=CC(=O)C4C(=O)C3=C2[N+]#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)O CHEMBL3349322 COc1ccccc1CCN=[N+]=[N-] CHEMBL3236161 CCCCCCn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2 CHEMBL4743878 [N-]=[N+]=N[C@H]1C[C@H](n2cc(-c3cc(-c4ccc(F)cc4)on3)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL3589192 @@ -3130,6 +3332,8 @@ COc1ccc(-c2nc3ccccc3n2Cc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1 CHEMBL2297401 CCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccccc2[n+]1C CHEMBL585309 CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 CHEMBL1813546 O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 CHEMBL3594183 +CCCCc1ccc(S(N)(=O)=Nc2c[nH]c3ccccc23)cc1 CHEMBL5203761 +C[n+]1c(/C=C/c2cc[nH]c2)ccc2ccccc21 CHEMBL4849922 CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4435249 COc1ccc(-[n+]2noc([O-])c2/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)n[nH]c2=S)cc1 CHEMBL2041498 C[n+]1c(-c2ccc(/C=C/C=N/NC(=N)N)cc2)cn2ccccc21 CHEMBL102395 @@ -3151,6 +3355,8 @@ N#[N+]c1nc(CC(=O)[O-])cs1 CHEMBL69448 N#CCCC[n+]1nc(-c2ccccc2)ccc1N CHEMBL309648 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](N=[N+]=[N-])[C@@H]1Br CHEMBL1096496 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4Cl)cc3)c(=O)oc12 CHEMBL2206121 +[N-]=[N+]=NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 CHEMBL5193949 +[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 CHEMBL5198706 CCC(Cn1cc[n+](C)c1/C=N/O)NS(=O)(=O)C(F)(F)F CHEMBL286954 CN1C=CCC(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])=C1 CHEMBL3350580 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc3ccccc3c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1094639 @@ -3160,11 +3366,13 @@ CN(C)c1ccc(/C=[N+](/[O-])C(C)(C)C)cc1 CHEMBL392010 CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(Cn3cc[n+](Cc4ccc([N+](=O)[O-])o4)c3)c12 CHEMBL4534706 [N-]=[N+]=Nc1ccc2c(c1)c(N)nc1ccccc12 CHEMBL3290795 [O-]c1cc[n+](CCCCCCCCCC[n+]2ccc([O-])c3ccccc32)c2ccccc12 CHEMBL119241 +Cc1cc(C)c(C)c(C[n+]2cn(Cc3cccc(C#N)c3)c3ccccc32)c1C CHEMBL5222915 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] CHEMBL454943 Cc1ccc(C[n+]2ccn(Cc3ccccc3)c2)cc1 CHEMBL3260226 CCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1Cc1ccccc1 CHEMBL2335317 -CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O CHEMBL2092830 -CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL2093130 +CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2092830 +CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2093130 +CC(C)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5196480 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)C2 CHEMBL4117636 [O-][n+]1c2ccc(Br)cc2[n+]([O-])c2cc(OCc3ccccc3)ccc21 CHEMBL1289920 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(F)cc2)cc1 CHEMBL1944966 @@ -3183,6 +3391,7 @@ COc1cccc2[s+]snc12 CHEMBL2010376 C=C(N=[N+]=[N-])c1cn(CCC(CO)CO)c(=O)[nH]c1=O CHEMBL64147 C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 CHEMBL3827951 CS(=O)(=NC#N)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 CHEMBL4754270 +Cc1cc(/C=C/c2ccc(N(C)C)s2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5197690 CC1(C)Oc2cc3oc(=O)cc([O-])c3cc2-c2ccc(F)cc21 CHEMBL3250379 [O-][n+]1cc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCCC3 CHEMBL484552 O=C(/C=N/c1ccccc1[S-])c1ccco1 CHEMBL2310942 @@ -3196,9 +3405,11 @@ C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CCC(C)(C)OC(=O)C(F)(F)F)cccc2 Cc1cccc2c(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12 CHEMBL3230754 C[C@@H](Nc1nc(Nc2ccc(S(=O)(=NS(=O)(=O)CC[Si](C)(C)C)C3CCCC3)cc2)ncc1Br)C(C)(C)O CHEMBL3648077 Nc1ccc(-c2ccsc2)n[n+]1CCCC(=O)O CHEMBL313564 +CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12 CHEMBL5188114 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCCCN CHEMBL2326538 [NH-]S(=O)(=O)c1ccccc1 CHEMBL1731009 CCc1cc(F)c2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC([O-])=C(C(C)=O)C(=O)[C@]12C CHEMBL2042815 +CC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](C)c1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5095741 COc1ccc2cc3[n+](cc2c1NCCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915201 CC1(C)N(O)C(c2ccc(OCCNC(=O)CC[C@H](N)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL523178 COc1ccc2nc(NC(=O)c3ccc(N=[N+]=[N-])cc3)sc2c1 CHEMBL4641596 @@ -3221,6 +3432,7 @@ Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 CHEMBL461873 Cn1cccc1C1=CC=[N+](C2CC2)CC1 CHEMBL122099 COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1F CHEMBL3425897 CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12 CHEMBL448344 +CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C CHEMBL5196019 CC[S+](=N)([O-])CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O CHEMBL1627230 Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(CC#N)c2=O)c1 CHEMBL2420329 C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCOCC4)s3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4 CHEMBL452133 @@ -3230,6 +3442,8 @@ COc1ccc(NC(=O)Nc2c(C)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])cc1 CHEMBL1170219 CCN1C(=O)C(C)C(=O)[n+]2c1sc1ccccc12 CHEMBL350738 Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928718 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCN(Cc4ccccc4)CC3)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4279121 +COc1ccccc1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1 CHEMBL5179754 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl CHEMBL2234898 Nc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl CHEMBL1514092 C=CC[n+]1ccn(Cc2cc3ccccc3o2)c1C CHEMBL2430073 O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc21)c1ccc(C(F)(F)F)cc1 CHEMBL4635637 @@ -3249,16 +3463,18 @@ CC(C)c1cccc(=O)c([O-])c1 CHEMBL1967361 [N-]=[N+]=NCCc1c(N=[N+]=[N-])nc2ccc(Cl)cc2c1-c1ccccc1Cl CHEMBL1668638 CCOC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425329 Cc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1 CHEMBL1464987 +CN(C)c1ccc(/C=C/c2cc(NCCCO)c3ccccc3[n+]2C)cc1 CHEMBL5222765 COc1ccc2c(c1)=[N+]([O-])C1(CCCC1)[N+]=2[O-] CHEMBL570944 O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O CHEMBL459679 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CC3O)nc2=O)[C@@H](F)[C@@H]1O CHEMBL3581785 +CCc1cc2c3ccc(Br)n3c3cc(Cl)ccc3[n+]2nc1CC CHEMBL5221266 Cn1cc[n+](C(C)(C)C(=O)c2ccccc2)c1 CHEMBL307355 Brc1ccccc1C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1 CHEMBL2019068 [N-]=[N+]=C(C(=O)OCC#CCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 CHEMBL1985796 [O-][n+]1c2ccc(Cl)cc2[n+]([O-])c2ccc(O)cc21 CHEMBL178094 CC1(C)[N+]([O-])=c2ccc(CN3CCN(/C(=N/c4ccccc4)NCc4ccccc4)CC3)cc2=[N+]1[O-] CHEMBL3220740 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(N)=O)O2)c(=O)[nH]c1=O CHEMBL3126679 -COc1ccc(Cl)c2c1[I+]c1ccccc1-2 CHEMBL4302750 +[O-][n+]1c(-c2ccc(Br)cc2)nc2cccc(Br)n21 CHEMBL5194855 O=C(C[n+]1cn(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc21)c1ccccc1 CHEMBL4116529 N#Cc1c([O-])c2cc3c(cc2oc1=O)CCCC3 CHEMBL3251822 O=C(Nc1cccc(NC(=O)c2nnn[n-]2)n1)c1nnn[n-]1 CHEMBL165839 @@ -3267,9 +3483,10 @@ Cc1c(C)[n+]([O-])c2cc(C=O)ccc2[n+]1[O-] CHEMBL1631601 CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N CHEMBL3143200 CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(Cl)cc21 CHEMBL3220281 COc1cc2c(OC)cc1C[n+]1ccn(c1)Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cn1cc[n+](c1)C2 CHEMBL1796052 +C[n+]1ccccc1-c1ccc(N2C[C@H](CO)OC2=O)cc1F CHEMBL5181242 Cc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2 CHEMBL1771555 Cc1c(C(=O)N2C3CC2CN(CC(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1 CHEMBL4558752 -COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)CCCN=[N+]=[N-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O CHEMBL77146 +COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)CCCN=[N+]=[N-])[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O CHEMBL77146 CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338364 CC(=O)Nc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL104913 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1ccccn1 CHEMBL3889894 @@ -3301,6 +3518,7 @@ CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(C)=O CHEMBL1990218 Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(C)c3)[n+]2[O-])cc1 CHEMBL1368299 CN(C)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-] CHEMBL301335 C=C(C)C[n+]1cn(C)c(-c2ccccc2)c1-c1ccccc1 CHEMBL4535180 +c1ccc(C[n+]2ccc3[nH]c4ccccc4c3c2)cc1 CHEMBL4850464 CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1 CHEMBL2325813 CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Br)cc2)cc1 CHEMBL2435005 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O CHEMBL366404 @@ -3357,10 +3575,11 @@ Cc1c(C)[n+]([O-])c2c(OC(=O)N3CCN(C)CC3)cccc2[n+]1[O-] CHEMBL4796677 CCOC(=O)c1cn[nH]c1/N=[N+](/[O-])c1cnccc1O CHEMBL453523 COc1ccc(C(=O)N=S2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 CHEMBL1565547 Nc1n[nH]c(N)c1/N=N/c1cccc[n+]1[O-] CHEMBL3402058 +CN(C)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C)cn1)C=C2C(F)(F)F CHEMBL5072168 CCc1nc(N)nc(N)c1-c1ccc2[nH]c(-c3ccc(F)cc3)[n+]([O-])c2c1 CHEMBL427332 CC1CN[C+](c2ccc(-c3ccc(-c4ccc([C+]5NCC(C)N5)cc4)s3)cc2)N1 CHEMBL3278678 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2113330 -COc1ccc(O[C@@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnn(C)c2)cc1 CHEMBL3326644 +COc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnn(C)c2)[C@@H](COCc2ccccc2)N=[N+]=[N-])cc1 CHEMBL3326644 CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN=[N+]=[N-])C2 CHEMBL4104271 [N-]=[N+]=NCCCCn1ccnc1/C=N/O CHEMBL3126007 COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC(C)(C)C)c(C)[n+]2[O-] CHEMBL2413975 @@ -3369,29 +3588,31 @@ C[n+]1cccc2c(=O)[nH]c(-c3ccc(N)cc3)cc21 CHEMBL3589267 Nc1cc[n+](CCCCCCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL117167 COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1 CHEMBL2107253 COC(=O)c1c(C(C)(C)C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL178069 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl CHEMBL2234898 CCc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CC(CO)C3 CHEMBL483195 [O-][n+]1nc(N2CCCC2)[n+]([O-])c2ccccc21 CHEMBL2153351 [N-]=[N+]=NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL550942 Cc1c(/N=N/N(C)C)cc[n+]([O-])c1C CHEMBL1981176 +CCCCCCCCCCn1cc(COCC2CO2)[n+](C)n1 CHEMBL5222886 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc2/C1=[N+](/C)[O-] CHEMBL401841 [N-]=[N+]=Nc1cc(-c2cccc(I)c2)c2ncccc2c1 CHEMBL124575 N#CCCC[n+]1nc(-c2ccccc2)cc(-c2ccccc2)c1N CHEMBL81081 CC[n+]1c(/C=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2-c2ccccc2)sc2ccccc21 CHEMBL106653 CCNC(=N)N/N=C/c1ccc(/C=C/c2cn3ccccc3[n+]2C)cc1 CHEMBL103963 CCN(CC)c1cc2oc3cc(=[N+](CC)CC)ccc-3nc2c2ccccc12 CHEMBL1197655 +C[n+]1c2ccccc2c(Nc2nccs2)c2ccccc21 CHEMBL4872593 Cc1cn(CCCc2ccccc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL101479 CC(=O)OC[C@H]1O[C@@H](n2cc(C#Cc3cccc[n+]3C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2334544 CCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCC)c2)cc1 CHEMBL3317894 Cc1c2[nH]c3ccccc3c2cc[n+]1CCCCCCCC[n+]1ccc2c([nH]c3ccccc32)c1C CHEMBL3800658 -C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](CCCN=[N+]=[N-])C[C@@H]12 CHEMBL227114 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](C)c3ccccc3CN21 CHEMBL4860980 +C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](CCCN=[N+]=[N-])[C@@H]2O CHEMBL227114 Cc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL472910 CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O CHEMBL1229156 [N-]=[N+]=NCCCCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1 CHEMBL4100260 COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC CHEMBL4557635 CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C CHEMBL1347346 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3906322 O=C(NCCCCC/C=[N+](\[O-])Cc1ccccc1)c1ccccc1 CHEMBL4550567 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3906322 [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3CO2)c1C CHEMBL3985014 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)c1C CHEMBL4109362 CCCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C CHEMBL1364389 @@ -3399,13 +3620,14 @@ CCCCCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL390950 Cc1c(C)[n+]([O-])c(-c2ccco2)c(C)[n+]1[O-] CHEMBL1379533 [NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL1076889 COc1ccc(C(=O)Nc2c(F)c[n+]([O-])cc2F)c2ccc(C(F)(F)F)nc12 CHEMBL607242 +Cc1cc(-c2ccn3nc(N)c(C(=O)Nc4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5202984 [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2ccsc12 CHEMBL3669154 COc1ccc(-c2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1 CHEMBL1784296 Cn1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 CHEMBL73963 CC[n+]1c(C)ccn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1 CHEMBL140300 Cc1c(C(=O)NCCO)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1968738 -C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[S+](=N)([O-])c2ccccc2)C[C@@H](O)C[C@@H]1O CHEMBL1627205 -C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[S+](=N)([O-])c2ccccc2)C[C@@H](O)C[C@@H]1O CHEMBL1627234 +C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O CHEMBL1627205 +C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O CHEMBL1627234 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O CHEMBL3245294 COC(=O)CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4300196 O=[Se](=O)(c1ccccc1)c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)n1 CHEMBL2229347 @@ -3413,8 +3635,8 @@ O=[Se](=O)(c1ccccc1)c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)n1 CHEMBL2229347 COc1cccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc(Cl)c(Cl)c2)c1 CHEMBL1814234 O=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 CHEMBL1572182 O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(OCc4ccccc4)cc3)nn2-c2ccccc2)cc1 CHEMBL273159 -CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4109776 -CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@H]5CO[C@H]6[C@@H](O)CO[C@@H]56)nc4cc3Cl)cc2)cc1 CHEMBL3976806 +CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4109776 +CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@H]5CO[C@@H]6[C@H]5OC[C@@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL3976806 CC(N=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3142424 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3)C[C@H]12 CHEMBL2304067 [N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O CHEMBL463623 @@ -3431,14 +3653,18 @@ COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)c3ccccc13)[n+]2C CHEMBL1946211 Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C)CC2)cc1 CHEMBL2282182 [N-]=[N+]=N[C@H]1C[C@H](n2cc(N)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL3392175 O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O CHEMBL462490 +CCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCC)c2)c1 CHEMBL5181090 +CCCCCCCCCn1c2c([n+](CCCCCCCCC)c1C)C(=O)c1ccncc1C2=O CHEMBL4875305 +Clc1ccccc1[C+](c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 CHEMBL4877618 CCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 CHEMBL1813532 CCN1C(=O)C(Cc2ccc(OC)cc2)C(=O)[n+]2ncsc21 CHEMBL157698 COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1 CHEMBL2435009 -CC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330708 -CC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL514002 +CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330708 +CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL514002 CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(-c3ccc(N(C)C)cc3)c2)cc1 CHEMBL339865 CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] CHEMBL61239 [C-]#[N+]C[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O CHEMBL33982 +COc1ccc2[nH]c3cc[n+](C)cc3c2c1 CHEMBL4857977 [N-]=[N+]=NC1=CC(=O)c2cccc3cccc1c23 CHEMBL2007408 C[C@@](F)(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N CHEMBL2288409 Cc1cc[n+]2n1CC(O)C2 CHEMBL1503825 @@ -3451,6 +3677,8 @@ CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1 CHEMBL220578 [N-]=[N+]=C1c2ccccc2-c2c1cccc2[N+](=O)[O-] CHEMBL216036 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)C1 CHEMBL456191 Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1 CHEMBL355307 +CCOC(=O)C1CCCN(CCCCN2CC3C4(c5ccccc5)CC2CC3(c2ccccc2)C4)C1 CHEMBL5174502 +Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(O)cc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 CHEMBL2373174 [N-]=[N+]=C1N=CN=C1c1nc[nH]n1 CHEMBL1995096 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@@H](C)O)c2ccccc12 CHEMBL3640869 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)O)c2ccccc12 CHEMBL3640832 @@ -3461,11 +3689,14 @@ CCC(C)Nc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL69302 CC[C@H](C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CS(=O)(=O)F)[C@@H](C)O)[C@@H](C)CC CHEMBL2180716 N#Cc1c(N)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL53863 CC1(C)[N+]([O-])=c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2=[N+]1[O-] CHEMBL1165538 +O[C@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2 CHEMBL4903776 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccn1 CHEMBL4649141 C[n+]1c2ccccc2c(NCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)O)c2oc3ccccc3c21 CHEMBL4116815 Cc1ccc(-[n+]2nn(Cc3ccccc3)cc2-c2ccccc2)cc1 CHEMBL4300141 +Cn1c(-c2ccc(Br)cc2)c[n+](CC(=O)c2ccc(Br)cc2)c1N CHEMBL4960006 Cc1c(-c2ccccc2)[n+]([O-])c(-c2ccc(Br)cc2)c(C)[n+]1[O-] CHEMBL1906653 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)cc1CO CHEMBL211159 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O CHEMBL5171421 CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCc1cc[n+](C)cc1)OCCc1cc[n+](C)cc1 CHEMBL4792704 COc1cc(C[n+]2c(C)cc(NCCCCCCCCCCNc3cc(C)nc4ccccc34)c3ccccc32)cc(OC)c1 CHEMBL3559528 FC1(F)CNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC(F)(F)C1(F)F CHEMBL2391818 @@ -3479,7 +3710,9 @@ O=C([S-])N1CCN(c2ccc(F)cc2)CC1 CHEMBL4443256 Oc1cc(O)c2ccc(-c3ccc(O)c(O)c3)[o+]c2c1 CHEMBL1275834 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2C1c1ccc(C#N)cc1 CHEMBL3659902 O=[N+]([O-])c1ccc(-c2cn3cccnc3[n+]2Cc2ccccc2)cc1 CHEMBL1649881 +COc1cc(OC)c(C[n+]2ccn(Cc3ccccc3)c2C)c(OC)c1 CHEMBL5199654 COc1ccc2c(c1)C(C)(C)Oc1cc3oc(=O)cc([O-])c3cc1-2 CHEMBL3250381 +COc1cc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)cc(OC)c1 CHEMBL5174090 CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nn[n-]n1 CHEMBL147698 C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2c1C(O)NC(N)=N2 CHEMBL4298680 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL3747242 @@ -3493,12 +3726,14 @@ CCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C CHEMBL521770 CC(Cc1ccccc1)[n+]1[cH-]/c(=N\C(=N\Cc2ccccc2)N(C)C)on1 CHEMBL2094882 CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Cl CHEMBL135039 CO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Cl CHEMBL137568 -CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Cl CHEMBL341735 CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)C1(C)Cl CHEMBL334917 +CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Cl CHEMBL341735 CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCNC(=N)N)[n+](CCCN(C)C)c2n1 CHEMBL225000 Cn1cc(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc12 CHEMBL1476356 COc1cc2c(cc1C)[n+]([O-])c(C)c(C(=O)C/C(=N/NC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(Cl)c1C)[n+]2[O-] CHEMBL1973944 [N-]=[N+]=C1C(=O)c2ccccc2-c2ccccc21 CHEMBL1976611 +Cc1cc(Nc2ncnc3cc([S@@](=N)(=O)C4CC4)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1 CHEMBL5092778 +Cc1cc(Nc2ncnc3cc([S@](=N)(=O)C4CC4)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1 CHEMBL5083149 CCCC(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL148402 NC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3cc[n+]([O-])cc3)ccc2c1=O CHEMBL288661 CC1CCCCN1c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 CHEMBL2153358 @@ -3506,7 +3741,7 @@ CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(Cl)cc1-2 CHEMBL3814724 CCCCc1nc(Cl)c(COc2ccc(CC3SC(=O)[N-]C3=O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL4290399 Cc1cc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C CHEMBL254943 [C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)N1CCCCC1 CHEMBL3952461 -CS(=O)(=O)O[C@@H]1[C@@H](N=[N+]=[N-])c2ccccc2[C@H]1O CHEMBL1992843 +CS(=O)(=O)O[C@H]1[C@H](O)c2ccccc2[C@@H]1N=[N+]=[N-] CHEMBL1992843 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-] CHEMBL445350 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-] CHEMBL284451 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@H](O)CN=[N+]=[N-] CHEMBL432280 @@ -3515,10 +3750,13 @@ CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[ COc1cc(F)ccc1-c1nc(Nc2cc(Cl)cc(CS(C)(=O)=NC#N)c2)ncc1F CHEMBL3967588 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2n[s+]([O-])c3ccccc23)CC1 CHEMBL113386 COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CN=[N+]=[N-])c1ccc2c(c1)OCO2 CHEMBL577611 -COCO[C@@H]([C@H](CN=[N+]=[N-])c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C CHEMBL1089703 +COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=[N-])c1ccc2c(c1)OCO2 CHEMBL1089703 CCCC(=O)[N-]S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1 CHEMBL1627113 +CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1 CHEMBL5093065 CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CN=[N+]=[N-])nn1-c1ncccc1Cl CHEMBL2229920 +CCCCCCn1c2c([n+](CCCCCC)c1C)C(=O)c1cccnc1C2=O CHEMBL4860219 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] CHEMBL2178723 +Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc(CC(=O)O)cc1 CHEMBL4925871 CC(C)(C)/[N+]([O-])=C/c1c(-c2ccccc2)no[n+]1[O-] CHEMBL494099 CCOC(=O)/C=C(/C(=O)OCC)n1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O CHEMBL1973245 COC(=O)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL93733 @@ -3556,6 +3794,7 @@ N#Cc1c(Cl)n([C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 CHEMBL N#Cc1c(Cl)n(C2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 CHEMBL610577 CN(C)C(=O)Oc1ccc(-c2cn3c(C(F)(F)F)cccc3[n+]2C)cc1 CHEMBL1198885 N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL512752 +COC(=O)C1=C(C(=O)OC)c2ccc(C)c3cc(C)c(n23)C=C1 CHEMBL4906668 Cc1cc(C(=O)O)c(N)[n+]([O-])c1 CHEMBL3110064 CCOC(=O)c1c(-c2ccc(C)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL460713 C=C/[N+]([O-])=N/CCCCCCCCn1ccnn1 CHEMBL4458415 @@ -3570,6 +3809,7 @@ COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=[N+]=[N-])c2)n1 CHEMBL4214620 [N-]=[N+]=NC(F)(F)C(Cl)Br CHEMBL55065 CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7nc8ccccc8nc7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1O3 CHEMBL375234 [N-]=[N+]=NCCc1ccc(Cl)cc1 CHEMBL3236155 +Cc1ccc2c(c1)[n+]1nc(C)c(C)cc1c1cccn21 CHEMBL5203633 CCN1C(=O)C(C)C(=O)[n+]2nc(C)sc21 CHEMBL347017 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(OCc4ccccc4)c32)O[C@@H]1CO CHEMBL2430341 CN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O CHEMBL172740 @@ -3584,6 +3824,7 @@ Nc1n(Cc2ccccc2)c2ccccc2[n+]1CC(=O)[O-] CHEMBL3559468 COC(=O)c1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccc(C)cc2)cc1 CHEMBL4545265 COc1cccc(N/C([S-])=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1 CHEMBL1578587 CN[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 CHEMBL3559537 +C[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1 CHEMBL1083549 CCOc1ccc2c(c1)n1ncc(C(=O)c3cccnc3)c1n[n+]2[O-] CHEMBL408046 O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1 CHEMBL1789982 COc1ccc2c(c1)c(OC(C)C)c(C(=O)NC(C)C)[s+]2[O-] CHEMBL143150 @@ -3591,7 +3832,6 @@ Cc1cn(C)/c(=N/C=c2\s/c(=C\c3sc4ccc(F)cc4[n+]3C)n(C)c2=O)s1 CHEMBL1197343 CCOC(=O)[C@@H]1N=C(c2ccc(N=[N+]=[N-])cc2O)O[C@@H]1C CHEMBL4749042 COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C CHEMBL3183196 [O-][n+]1nc2c(I)cnn2c2cc(NCCc3ccccc3)ccc21 CHEMBL2181575 -C[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1 CHEMBL1083549 CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2n[s+]([O-])nc2N)[C@@H]1O CHEMBL279946 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C(=O)OC CHEMBL4300225 FC(F)Oc1ccc(-c2cn3c([n+]2-c2ccccc2)CCCCC3)cc1 CHEMBL1339261 @@ -3600,6 +3840,7 @@ CCCCOC(=O)c1cc(O)c(O)c2oc3cc(=[N+](C)C)ccc-3nc12 CHEMBL3747328 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL2430621 O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCC1 CHEMBL1404397 COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL47207 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(Cl)cc3)CCCN21 CHEMBL4875955 c1ccc(C2C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)P=PC2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 CHEMBL1964619 CC(C)[C@H]1C(=O)O[B@-](F)(c2ccccc2)/[N+]1=C\N(C)C CHEMBL2310957 O=C(C[n+]1cn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(Br)cc1 CHEMBL2408553 @@ -3626,11 +3867,11 @@ C/C(=N\N=C(/S)N1CCCCC1)c1cccc[n+]1[O-] CHEMBL172890 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL295547 Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL235305 Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL102425 -CC(=O)N1c2ccccc2[C@@H]2[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]2O)[C@H]1c1ccccc1 CHEMBL4205177 +CC(=O)N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1c1ccccc1 CHEMBL4205177 Cc1ccc(N=[N+]=[N-])cc1C CHEMBL3236184 COc1cc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)cc(OC)c1O CHEMBL4116051 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccncc3)Oc3ccncc3)O2)c(=O)[nH]c1=O CHEMBL4570995 -c1ccc([C@@H]2C[C@@H]3CC[C@@H]4C[C@H](c5ccccc5)NC(=[NH+]2)N34)cc1 CHEMBL3970851 +c1ccc([C@@H]2C[C@@H]3CC[C@@H]4C[C@H](c5ccccc5)NC(=[NH+]2)N43)cc1 CHEMBL3970851 COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1 CHEMBL374729 [O-]/[N+](=C\c1cn(-c2ccccc2)nn1)c1ccccc1 CHEMBL3260121 C[n+]1c2ccccc2c(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)c4ccccc4[n+]5C)n3)ccc21 CHEMBL2298054 @@ -3663,10 +3904,10 @@ Cc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1Cc1ccccc1 CHEMBL4524701 CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCC(N)=O)ccc2c2ccc(N)cc21 CHEMBL232989 COc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(OC)c1 CHEMBL258491 O=c1ccc2c3c(cc[n+]2Cc2ccc(F)cc2)c2ccccc2n13 CHEMBL3746134 +C[n+]1c(-c2ccc(/C=N\NC(=O)c3ccc(C(=O)N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)cc3)cc2)cn2ccsc21 CHEMBL2008386 COc1ccc2c(c1)[nH]c1c(C)[n+](CC3CC3)ccc12 CHEMBL3580480 Fc1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1 CHEMBL256859 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL193952 -C[n+]1c(-c2ccc(/C=N\NC(=O)c3ccc(C(=O)N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)cc3)cc2)cn2ccsc21 CHEMBL2008386 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3cccnc3)Oc3ccccn3)O2)c(=O)[nH]c1=O CHEMBL4521576 C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5N=[N+]=[N-])[C@]21O CHEMBL154481 [O-]/[N+](=C\c1cn(-c2ccc(F)cc2)nn1)c1ccccc1 CHEMBL3260122 @@ -3698,6 +3939,7 @@ CCOC(=O)CCCn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21 CHEMBL89949 CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1 CHEMBL1445359 CC(=O)c1c(C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL468679 CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL156475 +CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(O)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1 CHEMBL4865626 COc1c(O)cc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2 CHEMBL4451378 COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC CHEMBL63515 Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL105447 @@ -3720,11 +3962,13 @@ CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1 CHEMBL1771366 Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL3794043 OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21 CHEMBL1197656 Cc1cc[n+]2ccn(CC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c2c1 CHEMBL139623 +Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1 CHEMBL5084002 +Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1 CHEMBL5079609 c1ccc2c(c1)n[n+]1c3ccccc3[n-]n21 CHEMBL3948780 COc1ccccc1C(=O)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 CHEMBL1278014 C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1 CHEMBL3545289 -CC(O)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330848 -CC(O)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3558325 +CC(O)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330848 +CC(O)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL3558325 CC(C)[n+]1c(-c2ccc([N+](=O)[O-])cc2)cn2cccnc21 CHEMBL1649875 COc1ccc(C(=O)C(C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1 CHEMBL1442480 O=C(COc1ccccc1)N[C@H]1CN(c2c([O-])c(=O)c2=O)C1=O CHEMBL418620 @@ -3737,18 +3981,23 @@ CCOc1ccc2c(c1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]2[O-] CHEMBL239519 COc1cc2c(cc1OC)-c1c(c(NCCCN(C)C)c3ccccc3[n+]1C)CC2 CHEMBL4116251 CCCCCCCCCCCCCCCCNc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 CHEMBL2079767 CCCNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL103730 +Cc1ccc(-c2c[n+]([O-])c3nc(-c4ccc(Br)cc4)cn3n2)cc1 CHEMBL5018392 +C[n+]1c(/C=C/c2ccc(C#N)cc2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21 CHEMBL4877572 +CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)ccc2[n+]1[O-] CHEMBL4856831 CC[n+]1cn([C@@H]2O[C@H](CO[PH](=O)[O-])[C@@H](OC(C)C)[C@H]2OC(C)C)c2nc(N)[nH]c(=O)c21 CHEMBL3350704 COc1cc(OC)cc(-c2cc(OC)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)[nH]2)c1 CHEMBL4464217 CN(C)CCNC(=O)c1ccc2c(NCCN=[N+]=[N-])c3ccccc3nc2c1 CHEMBL568136 [N-]=[N+]=Nc1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 CHEMBL3753437 +CCCCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21 CHEMBL4869896 CC1(C)CN(c2cccc[n+]2[O-])c2cc([N+](=O)[O-])ccc2O1 CHEMBL93539 COc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1 CHEMBL288145 CCCCCCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1689491 C=CC[n+]1c2n(c3ccccc3c1=O)CCCCC2 CHEMBL1549332 +CC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(Br)cn21 CHEMBL4874530 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4cc(/C([O-])=N/C#N)ccc43)CS[C@H]12)c1csc(N)n1 CHEMBL3885006 CCCCCCC/C=C/CCCCCCCCC1OCC(COP([O-])(O)=S)O1 CHEMBL199472 -CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1 CHEMBL425218 CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP([O-])(O)=S)O1 CHEMBL200003 +CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1 CHEMBL425218 CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP([O-])(O)=S)O1 CHEMBL427014 CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP([O-])(O)=S)O1 CHEMBL199400 N#Cc1ccc(C(=[N+]=[N-])[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL2409537 @@ -3762,6 +4011,7 @@ Cc1ccc([Se](=C(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ccc(C)cc2)cc1 CHEMBL1988382 CC(=O)c1c(C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] CHEMBL1774822 [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O CHEMBL3417269 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCCC[N+](C)(C)C)cc3c21 CHEMBL4116495 +CC(=O)Nc1ccc(C[n+]2c3n(c4ccccc42)CCC3)cc1 CHEMBL5010755 CCn1c(C)cc(C)[n+]1-c1ccccc1 CHEMBL1740427 Nc1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2nc[n+]1[O-] CHEMBL3272482 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(N)C(=O)O)O2)c(=O)[nH]c1=O CHEMBL3392172 @@ -3769,18 +4019,19 @@ Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCC(N)C(=O)O)O2)c(=O)[nH]c1=O CHEMBL35544 N#Cc1c(-c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209353 CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL253508 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)C3CC3)cc2)n2c1CCC2 CHEMBL1981442 +CCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4169223 [N-]=[N+]=NCC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 CHEMBL3983021 c1ccc(CCCn2c3ccccc3c3cc[n+](CCCc4ccccc4)cc32)cc1 CHEMBL2402386 CCC1(N=[N+]=[N-])C(=O)Nc2cc(C)ccc2C1=O CHEMBL2003438 -CCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4169223 +CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-](F)(F)O2)cn1 CHEMBL5183307 CCN(CC)N=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 CHEMBL1896785 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OC)ccc2[n+]1[O-] CHEMBL75053 O=[N+]([O-])c1nccn1CCCNc1c2ccccc2[n+]([O-])c2ccccc12 CHEMBL2007977 CS(=O)(Cc1sc(Br)nc1C(F)(F)F)=NC#N CHEMBL2229005 CC(=O)NC(=O)N(C)C1CCC(N=[N+]=[N-])O1 CHEMBL174844 CCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814008 [N-]=[N+]=NCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O CHEMBL4751054 [N-]=[N+]=NC1CC(n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)OC1CO CHEMBL1997940 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OC)ccc2[n+]1[O-] CHEMBL75053 CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCN(C)C)c2nc3ccccc3nc21 CHEMBL48173 OC(Cn1c[n+](Cc2ccc(Cl)cc2)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2)cn1)c1ccc(F)cc1F CHEMBL1852175 O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccccc1 CHEMBL1535738 @@ -3789,10 +4040,11 @@ COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C)c4)cc3)c(=O)oc12 CHEMBL2206124 Cc1ccc(-[n+]2noc([O-])c2CN2CCNCC2)cc1 CHEMBL2282183 CCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)c2ccccc21 CHEMBL1870692 COC(=O)[C@H](Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL432520 +[N-]=[N+]=O CHEMBL1234579 C[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1 CHEMBL343112 -N#[N+][O-] CHEMBL1234579 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4577030 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4459536 +CN1CCCNC(=O)CC2(CCCCC2)CC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O CHEMBL4878076 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4577030 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4459536 COn1c2c(c3c4no[n+]([O-])c4ccc31)CCCC2 CHEMBL1599526 CCN(CC)/[N+]([O-])=N/OCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 CHEMBL2360412 [O-][n+]1nc2c(Br)cnn2c2cc(-c3ccccc3)ccc21 CHEMBL569365 @@ -3824,6 +4076,7 @@ CN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)c1 CHEMBL522966 C[n+]1c2cc(Cl)ccc2c(Cl)c2[nH]c3ccccc3c21 CHEMBL1642003 Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL245888 Nc1ncnc2c1ncn2CCOCP(=O)([S-])OP(=O)([O-])OP(=O)([O-])[O-] CHEMBL1830070 +C[n+]1ccc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1 CHEMBL5183837 [N-]=[N+]=NCCCC[N+]1(CCOc2ccc(/N=N/c3ccc(OCC[N+]4(CCCCN=[N+]=[N-])CCCCC4)cc3)cc2)CCCCC1 CHEMBL4437611 C[N+](C)([BH2-]C#N)CC1(O)C=CCC1 CHEMBL458253 [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCC(OC(F)F)CC2)C3)c1 CHEMBL3913489 @@ -3835,6 +4088,7 @@ Cc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1 CHEMBL1474142 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCCc1ccccc1 CHEMBL1553073 C/N=C(\SC)N(C)c1nc(=[N+](C)C)ss1 CHEMBL1965847 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](CO[PH](=O)[O-])[C@@H](O)[C@H]1O CHEMBL3392213 +CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 CHEMBL5204717 CCOc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1 CHEMBL1526523 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(I)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C CHEMBL2347325 Cc1ccccc1CCN=[N+]=[N-] CHEMBL3236158 @@ -3852,23 +4106,23 @@ N#Cc1cc(NC(=O)c2nnn[n-]2)c(Cl)c(NC(=O)c2nnn[n-]2)c1 CHEMBL162429 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1cccs1)[n+]2[O-] CHEMBL1208869 [O-][n+]1c2cc3c(cc2[n+]([O-])c2c(O)cccc21)CN(CCN1CCOCC1)C3 CHEMBL2009621 Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12 CHEMBL2348446 -CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1568629 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL456777 +CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1568629 CC12C/C(=C\c3ccccc3)C(=O)C3C1CCCC32 CHEMBL1965374 C[n+]1c(-c2ccc(/C=N/NC3=NCCN3)cc2)cn2c1CCCC2 CHEMBL105476 CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(NC(=O)CCCC(N)=O)cc21 CHEMBL394193 [N-]=[N+]=Nc1cc(O)c(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)cc1I CHEMBL1196679 CCCCCCCCCCCC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21 CHEMBL1688494 +COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2nc3ccccc3c-2c1C CHEMBL383804 CCCCCCOC[n+]1ccn(C)c1/C=N/O CHEMBL147968 O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(-c2cccs2)cc1 CHEMBL1968949 CCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCC)c2)c1 CHEMBL4638136 Cc1cn(Cc2ccccc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL102741 -COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2nc3ccccc3c-2c1C CHEMBL383804 CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2[S+]1(=O)[O-] CHEMBL3188235 CCC[n+]1ccc(N)cc1 CHEMBL2236113 CCCCCOc1ccc2c3cc[n+]4nc(C)c(C)cc4c3n(C(=O)OC(C)(C)C)c2c1 CHEMBL1237357 O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccccc2C[n+]2ccn(c2)Cc2ccc1cc2 CHEMBL1796053 -CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1)NC1CCC1 CHEMBL4115139 +CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1)NC1CCC1 CHEMBL4115139 C#CCCCn1c2ccccc2c2cc[n+]3nc(-c4cccc5ccccc45)c(-c4cccc5ccccc45)cc3c21 CHEMBL89515 Cn1nc(-c2ccc(N=[N+]=[N-])cc2)nc1-c1cccc(CN2CC=CC2)c1 CHEMBL167977 CNC1=Nc2ccccc2C(c2ccccc2)=[N+]([O-])C1 CHEMBL3277287 @@ -3891,6 +4145,7 @@ Cc1ccnc(NS(=O)(=O)c2ccc(N=[N+]=[N-])cc2)n1 CHEMBL1742146 CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC CHEMBL3351043 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1 CHEMBL2310979 CC(=O)Nc1scc(-c2ccccc2)[n+]1-c1ccc(C)cc1 CHEMBL1453983 +CCCCCCCCn1c2c([n+](CCCC)c1C)C(=O)c1cccnc1C2=O CHEMBL4876938 C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1OCC(=O)NCCN=[N+]=[N-] CHEMBL4531860 [O-]c1on[n+](-c2ccc(Cl)cc2)c1/C=N/c1nnc(-c2ccccc2)s1 CHEMBL2260310 Cc1c(Sc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL576503 @@ -3904,8 +4159,8 @@ CCc1cc(OC)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL46820 CN1CCN(c2cc(/C=C/c3ccccc3)[n+](C)c3ccccc23)CC1 CHEMBL3425896 [C-]#[N+]c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 CHEMBL3672641 Cn1c(=O)nc2n(-c3cc[n+](C)cc3)c3ccccc3nc-2c1=O CHEMBL289117 -c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1 CHEMBL1771542 [N-]=[N+]=Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1 CHEMBL322436 +c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1 CHEMBL1771542 O=C(C[n+]1cn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(F)cc1 CHEMBL2408554 CCCCNC(=N)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1 CHEMBL104133 Cn1c(=O)c2[n-]cnc2n(C)c1=O CHEMBL1200434 @@ -3914,36 +4169,42 @@ COc1ccc(Nc2c(C#N)c3n(c4ccccc24)c2ccccc2[n+]3C)cc1OC CHEMBL1977626 CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N(C)C)cc1 CHEMBL434725 C[C@@H](Nc1nc(Nc2ccc(S(=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br)C(C)(C)O CHEMBL3648079 [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NN=C(c2ccccc2)C1=O CHEMBL1991274 -[C-]#[N+]c1ccccc1CNc1cnn(Cc2c(C)noc2C)c1 CHEMBL3963447 CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N=[N+]=[N-])ccc4[N+](=O)O)ccc2CC3)cc1 CHEMBL3947222 +[C-]#[N+]c1ccccc1CNc1cnn(Cc2c(C)noc2C)c1 CHEMBL3963447 CC(C(=O)c1ccccc1)n1c[n+](C)c2c([O-])nc(N)nc21 CHEMBL3086491 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 CHEMBL1814203 C[n+]1c2ccccc2cc2[n-]c3cc([N+](=O)[O-])c(Br)cc3c21 CHEMBL609688 CC(C)(C)c1cc(-c2ccc(C(=S)N3CCCCC3)s2)cc(C(C)(C)C)[se+]1 CHEMBL2087772 COc1ccc(C(NC(=O)Nc2cc(N3CCCCC3)nc(N)[n+]2[O-])c2ccc(OC)cc2)cc1 CHEMBL3770300 +CCC(C)[n+]1c2c(n(C)c1C)C(=O)c1ccccc1C2=O CHEMBL4853032 COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1 CHEMBL2417914 [O-]c1n[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1S CHEMBL3392198 [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)ON3C(=O)CCC3=O)CC2)cc1)C(N)=O CHEMBL4748942 [C-]#[N+]C1=C(c2ccc(F)cc2)N=C2COC(=O)C2C1c1cc2cn[nH]c2cc1F CHEMBL3685760 CC1(C)CC(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)[N+]=3[O-])CC(C)(C)N1 CHEMBL1503826 CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCC(=O)O)ccc2c2ccc(NC(=O)CCCC(=O)O)cc21 CHEMBL233412 -COc1ccc(-n2cc(/C=[N+](\[O-])Cc3ccccc3)nn2)cc1 CHEMBL3260128 -C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](N=[N+]=[N-])C[C@H]1C[C@H]3O CHEMBL3105048 CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3cc(N=[N+]=[N-])ccc23)cc1 CHEMBL106712 +COc1ccc(-n2cc(/C=[N+](\[O-])Cc3ccccc3)nn2)cc1 CHEMBL3260128 +C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105048 CC(C)[C@H](N)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O CHEMBL2022458 [C-]#[N+]c1ccccc1NC(=O)[C@H](C)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C CHEMBL4760633 CN(C)CCNC(=O)O[C@@H]1CCCN(c2nc3cc(C(=O)Nc4nc(C(C)(C)C)cs4)ccn3c(=O)c2/C=C/c2nnn[nH]2)C1 CHEMBL394050 O=C1C([O-])=C([n+]2ccccc2)C(=O)c2ccccc21 CHEMBL1330597 Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4c[n+]([BH2-]C#N)c5c(=O)[nH]c(N)nc54)CC3O)C(CO)O2)c(=O)[nH]c1=O CHEMBL2311005 +CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1 CHEMBL4848510 Cc1ccc2n(c1)cc(-c1ccc(/C=C/C=N/NC(=N)N)cc1)[n+]2C CHEMBL105202 +C[n+]1c2ccccc2c(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2oc3ccccc3c21 CHEMBL5178660 c1ccc2cc(Cn3cc[n+](CCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4760015 CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1 CHEMBL2031387 Cc1cccc(-c2c[n+]([O-])c(N)c(C(=O)NC3CCCC3)n2)c1 CHEMBL3604275 COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O CHEMBL1222961 +C[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)sc2ccccc21 CHEMBL4845713 CC1=[N+]([O-])C2CCCCC2[N+]([O-])=C1C CHEMBL1417000 CC[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 CHEMBL357662 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3742487 +O=c1cc(Cn2c[n+](CCCCCn3c[n+](Cc4cc(=O)oc5cc(O)ccc45)c4ccccc43)c3ccccc32)c2ccc(O)cc2o1 CHEMBL5179974 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3742487 CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL2413534 +Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(-n3cncn3)cc2[n+]1[O-] CHEMBL4879372 O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL236613 CCOC(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 CHEMBL143275 Clc1ccc(C2([n+]3nnnn3CCCc3ccccc3)CC2)cc1 CHEMBL384154 @@ -3960,6 +4221,7 @@ Nc1nc(-c2ccccc2-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C O=[N+]([O-])c1cccc(-c2cn3c([n+]2-c2ccccc2)SCC3)c1 CHEMBL1376873 CNCCn1ncc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL258990 CCO[N+]1=C(Nc2ccc(CCc3ccc(NC4=[N+](OCC)CCN4)cc3)cc2)NCC1 CHEMBL3774731 +CCCCn1c2c([n+](CCCC)c1C)C(=O)c1cccnc1C2=O CHEMBL4852585 C[n+]1ccn(CCC(O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL159890 CN(C)c1ccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)cc(C(C)(C)C)[s+]2)cc1 CHEMBL2087784 [C-]#[N+]C1C(C(C)C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3685762 @@ -3974,19 +4236,22 @@ Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCc1ccccc1 CHEMBL76120 O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1 CHEMBL1584954 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Br)[C@H]2SC1 CHEMBL239224 CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1sc2ccc3ccccc3c2[n+]1CC CHEMBL34571 -C[n+]1ccn(CCOCCS(C)(=O)=O)c1/C=N/O CHEMBL29013 COc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5cc(Cl)ccc5oc4=O)nc3s2)cc1 CHEMBL2297926 +C[n+]1ccn(CCOCCS(C)(=O)=O)c1/C=N/O CHEMBL29013 COc1ccc(CN(CCN(C)CCCCCCNC(=O)CCC2=C3C(C)=CC(C)N3[B-](F)(F)n3c(C)cc(C)c32)c2ccccn2)cc1 CHEMBL1169587 CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccc(O)cc1 CHEMBL2409254 CCCCNc1c(OC)ccc2c(Cc3ccc(OC)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4117185 -CC(=O)N1CCN(c2ccc(/C=C/c3cc(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)[o+]3)cc2)CC1 CHEMBL4439063 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccc(F)cc2)n1 CHEMBL307564 +CC(=O)N1CCN(c2ccc(/C=C/c3cc(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)[o+]3)cc2)CC1 CHEMBL4439063 C[n+]1c(-c2ccc(/C=N/NC(N)=S)cc2)cn2ccccc21 CHEMBL104503 CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)c(N=[N+]=[N-])c1 CHEMBL80051 CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2113333 CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)C)C(C)C)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 CHEMBL2079769 N#Cc1c2ccccc2[n+]([O-])n1-c1cccc2ccccc12 CHEMBL1632068 +CC[S@@](=N)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1 CHEMBL5070503 +CC[S@](=N)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1 CHEMBL5077277 CCCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4467123 +CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@@]2(=N)=O CHEMBL4746607 [O-][n+]1nc(NC2CCC2)[n+]([O-])c2ccc(Cl)cc21 CHEMBL2153331 O=[N+]([O-])c1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1 CHEMBL242165 CC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4301666 @@ -3997,12 +4262,12 @@ CCn1c(/C=C/C=C2\C3C=CCc4cccc(c43)N2C)[n+](CC)c2nc3ccccc3nc21 CHEMBL1178974 N#C/N=[N+](\[O-])c1ccc(C(=O)NCCCCCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 CHEMBL129906 [N-]=[N+]=Nc1ccc2c(c1)CNC(CF)C2 CHEMBL287360 [N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O CHEMBL1710347 -[O-][n+]1ccc2c([nH]c3ccccc32)c1[C@H]1[C@@H]2CCN3CCCC/C=C\CC[C@@]4(O[C@@H]14)[C@@H]1NCCCCCCCC[C@]21C3 CHEMBL4128757 +[O-][n+]1ccc2c([nH]c3ccccc32)c1[C@H]1[C@@H]2CCN3CCCC/C=C\CC[C@@]4(O[C@@H]14)[C@@H]1NCCCCCCCC[C@@]12C3 CHEMBL4128757 CSCCCOP(=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H](n2c[n+](CCOc3ccc(Cl)cc3)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O CHEMBL4091117 CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(-c4ccccn4)c3)C(=O)c3ccccc3C2=O)cc1 CHEMBL1579122 CCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(C)cc(Cl)n1 CHEMBL4437520 C[n+]1nc(Nc2cccc(F)c2)sc1-c1ccc(C(=O)O)cc1 CHEMBL1325853 -CC(=O)N[C@@H]1[C@@H](CO)O[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])[C@H]1O CHEMBL339864 +CC(=O)N[C@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)O[C@@H]1CO CHEMBL339864 CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL3822578 C[S+]1([O-])=NC(=O)NC(C(=O)O)C1 CHEMBL1627199 Cc1c(N)nc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)[n+]2nc(C)n(C)c12 CHEMBL3559549 @@ -4011,6 +4276,7 @@ COc1cc2cc(-c3cccc(-c4ccccc4)c3)[n+](C)c(N(C)C)c2cc1OC CHEMBL2207303 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1 CHEMBL68607 [C-]#[N+]c1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1 CHEMBL3704346 CC[n+]1c(/C=C/c2cc(C(=O)OC)n3c2sc2ccccc23)sc2ccccc21 CHEMBL1966039 +[N-]=[N+]=NCCCCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5069755 CN(C)c1ccc(/C=c2\c3cc([N+](=O)[O-])ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1 CHEMBL1287980 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2F)cn1C(C)C CHEMBL3967491 O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])CC1 CHEMBL1343992 @@ -4047,6 +4313,7 @@ CCc1c(N=[N+]=[N-])c2ccccc2oc1=O CHEMBL1973543 CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21 CHEMBL174492 CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc(C#N)ccc1OCCN1CCOCC1 CHEMBL3883961 [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCCc3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL3884081 +CCCCCCCCCCn1cc[n+](CCc2ccc(O)cc2)c1C CHEMBL5187257 C[n+]1c2ccc(Cl)cc2cc2[nH]c3ccc(Br)cc3c21 CHEMBL191791 CCCCCCNc1cc[n+](-c2ccccc2)c2c(-c3ccccc3)cc(OC)cc12 CHEMBL55142 Cc1ccc(-[n+]2noc([O-])c2/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 CHEMBL2041505 @@ -4055,8 +4322,8 @@ Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)nc1N CHEMBL488760 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)nc1N CHEMBL23093 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N CHEMBL1791027 COc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1 CHEMBL1348243 -Cc1ccc(CN(Cc2ccc(-c3ccccc3S(C)(=O)=NC#N)cc2)C(=O)c2ccccc2Cl)cc1 CHEMBL3775051 COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\c1ccc(cc1)-c1ccc(cc1)/N=C\2 CHEMBL1975068 +Cc1ccc(CN(Cc2ccc(-c3ccccc3S(C)(=O)=NC#N)cc2)C(=O)c2ccccc2Cl)cc1 CHEMBL3775051 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928561 CCCCc1nc(Cl)c(C(=O)OCC(=O)N(CC)CC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 CHEMBL2021415 CNC1=Nc2c(ccc[n+]2[O-])C(c2ccccc2)=NC1c1cccs1 CHEMBL516393 @@ -4075,11 +4342,12 @@ CCOc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL2002335 [O-][s+]1nc(Nc2cc(Cl)cc(Cl)c2)c(NC2CC2)n1 CHEMBL305973 [N-]=[N+]=NCCCCc1ccc(-c2ccc(-c3ccc(CCCCN=[N+]=[N-])s3)s2)s1 CHEMBL4096585 CC1CCC(C(C)C)C(OC(=O)Cn2c(COc3ccccc3)[n+](C)c3ccccc32)C1 CHEMBL1325192 -CO[C@@H]1CC[C@@]2(C)[C@H](C[C@H](OS(=O)(=O)[O-])[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC(=O)c2nnn[n-]2)C1 CHEMBL4070677 -CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)c1nnn[n-]1 CHEMBL4090094 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)c3nnn[n-]3)CC[C@@H]12 CHEMBL4070677 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)c3nnn[n-]3)CC[C@@H]12 CHEMBL4090094 COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1 CHEMBL363052 CCOc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1 CHEMBL1088487 N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1807202 +Cc1ccc(CCCC(=O)NCCCC[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2)C(N)=O)cc1 CHEMBL5093086 [C-]#[N+]c1c(OC)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3906498 C=Cc1c2[nH]c3ccccc3c2c(OC)c[n+]1C CHEMBL45411 [C-]#[N+]COc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1 CHEMBL3703164 @@ -4090,10 +4358,12 @@ CCN(CC)CCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL299695 Cc1ccc(/C(O)=C(/C([S-])=NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-] CHEMBL1497845 Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2 CHEMBL490817 Cc1ccc2c(c1)n1ncc(Cl)c1n[n+]2[O-] CHEMBL229845 +C[n+]1c2ccccc2c(NCC(N)=O)c2oc3ccccc3c21 CHEMBL5171310 O=[N+]([O-])c1ccccc1-c1sc2cccc[n+]2c1[O-] CHEMBL297801 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 CHEMBL4543211 -CON([C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1)[C@@H]1OC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O CHEMBL3740452 +CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1OC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O CHEMBL3740452 Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 CHEMBL1563050 +[O-][n+]1c(-c2cccnc2)nc2ccccn21 CHEMBL5189053 Cn1nc2ccc([N+](=O)[O-])cc2[n+]1[O-] CHEMBL1991904 CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(N=[N+]=[N-])cc2OC)cc1 CHEMBL4519621 Brc1ccccc1C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1 CHEMBL2409244 @@ -4102,6 +4372,7 @@ Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1C CHEMBL144454 C[n+]1ccn(CCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1/C=N/O CHEMBL29900 Cc1cccc2c(O)nc(-c3ccc(N=[N+]=[N-])cc3)nc12 CHEMBL421791 O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(O)cc1 CHEMBL2019072 +CC(C)c1cn2c(C(=O)ON(C)C)cccc2[n+]1C CHEMBL4978608 [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1 CHEMBL3687145 Cc1ccccc1OC(=O)CC1C=NN2c3cc(Cl)ccc3[N+]([O-])=NC12 CHEMBL154449 OCc1cc(CO)cc(-[n+]2ccc(-c3cc[n+](-c4cc(CO)cc(CO)c4)cc3)cc2)c1 CHEMBL1198828 @@ -4109,6 +4380,7 @@ COc1nc(NC2CC2)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 CHEMBL590861 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O CHEMBL223306 Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL26318 Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392036 +Cc1cn(C2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL4848325 Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL1253612 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O CHEMBL178240 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL129 @@ -4120,7 +4392,8 @@ COc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(Cl)cc3)ccc12 CHEMBL3577754 CN1/C(=C/C=C/C2=[N+](CCC[N+](C)(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 CHEMBL3409540 CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 CHEMBL3319593 Cc1[nH]c[n+](C)c1CN1CCN(c2ccccc2)C1=O CHEMBL333834 -Fc1ccc2c(c1)-c1ccccc1[I+]2 CHEMBL4302129 +Oc1cccc2c1C1=Cc3ccccc3C1=N2 CHEMBL5185360 +CN(C)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C(F)(F)F CHEMBL5094429 Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)c(Cl)c2)s1 CHEMBL1744132 Cc1cc2c(cc1F)[n+]([O-])c1ccc(N)cc1[n+]2[O-] CHEMBL1288606 C/[S+]=C(/NCCCc1c[nH]cn1)NCCSCc1[nH]cnc1C CHEMBL1626961 @@ -4133,6 +4406,7 @@ CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(-c5ccccc5)nc4c3)CS[C@ O=S(=O)(N/N=C\c1c2ccccc2[n+]([O-])c2ccccc12)c1ccc(Cl)cc1 CHEMBL1985190 Fc1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Cl)cc23)cc1 CHEMBL598404 O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 CHEMBL4787918 +COC(=O)[C@@H](N)Cc1ccc(O[B-]23n4c5c6ccc(I)cc6c4N=c4c6ccccc6c(n42)=NC2=[N+]3C(=N5)c3ccc(I)cc32)cc1 CHEMBL5084071 COc1ccc(-c2ccc3cc(Br)ccc3[o+]2)cc1 CHEMBL1187563 CCCCCCCCn1cc(/C=[N+](\[O-])Cc2ccccc2)nn1 CHEMBL3260130 Cn1c(/C=C/C=[N+](/C)[O-])cnc1[N+](=O)[O-] CHEMBL3247255 @@ -4144,11 +4418,12 @@ Cc1c(C(O)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C CHEMBL1314112 CCc1cc2c([O-])c(C#N)c(=O)oc2cc1C CHEMBL3251820 CCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)C4C=Cc5ccccc5C4S3)n(CC)c2=O)Sc2ccc3ccccc3c21 CHEMBL321025 CCOC(=O)c1cc2cc[nH]c2c[n+]1C CHEMBL94790 +Cn1c[n+](CC(=O)c2ccc(Br)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4867895 CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CN=[N+]=[N-])[C@H]4O CHEMBL3941802 CCCCCn1cc[n+](C)c1/C=N/O CHEMBL3126010 NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL1518653 CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21 CHEMBL4300165 -CO[C@@H](C[C@H](C)CN=[N+]=[N-])[C@H](OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1 CHEMBL4103949 +CO[C@@H]([C@H](C[C@H](C)CN=[N+]=[N-])OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1 CHEMBL4103949 Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N/N=C/c3ccc(-c4cn5cc(C)ccc5[n+]4C)cc3)cc1)[n+]2C CHEMBL2008923 CNc1cc2n(C)cc[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)n1 CHEMBL3559539 O=C1c2ccc(Cl)cc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL3742431 @@ -4158,10 +4433,11 @@ O=C(O)c1cc(=O)c2c(ccc3c2c2ccccc2[s+]3[O-])[nH]1 CHEMBL3245558 CN(C)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC3CC[N+](C)(C)CC3)cc12 CHEMBL4116564 COc1ccc(N(C)c2nc(C)nc3ccc(N=[N+]=[N-])cc23)cc1 CHEMBL3937229 COc1ccc2[nH]cc(CCNc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1 CHEMBL1915197 +CCC(C)[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4855484 CN(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 CHEMBL1578326 [C-]#[N+]c1ccnc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@@H]2c2ccccc2)C3(C)C)c1 CHEMBL3669605 -COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](N=[N+]=[N-])C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O CHEMBL204938 -COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](N=[N+]=[N-])C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O CHEMBL382474 +COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](N=[N+]=[N-])C(=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O CHEMBL204938 +COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](N=[N+]=[N-])C(=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O CHEMBL382474 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccc3)Oc3ccccn3)O2)c(=O)[nH]c1=O CHEMBL4545457 CCN1/C(=C/C=C/C2=[N+](C)c3ccc(C)cc3C2(C)C)C=Cc2ccccc21 CHEMBL602635 c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1 CHEMBL3391795 @@ -4180,7 +4456,7 @@ O=[N+]([O-])c1cc([N+](=O)[O-])c2c(O)n[s+]([O-])c2c1 CHEMBL1326085 CN1CCN(CCCCCCCCCCCC[n+]2c(N)n(Cc3ccccc3)c3ccccc32)CC1 CHEMBL73679 C=CC[n+]1c(C=C2C=CC=CN2C)sc2ccccc21 CHEMBL584652 O=[N+]([O-])c1cn[n+]([O-])c2ccccc12 CHEMBL1983207 -CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091928 +CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091928 N#CC(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425328 Oc1cc2ccc1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL4077284 CCn1c(C)[n+](C)c2cc(N)ccc21 CHEMBL4079305 @@ -4190,7 +4466,7 @@ CCn1c(C)[n+](C)c2cc(N)ccc21 CHEMBL4079305 Cc1c(O)c(/C=N/NC(=O)c2cc[n+](C)cc2)c(CO)c[n+]1C CHEMBL82886 CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2C#N)cc1 CHEMBL3594392 CNc1ccc(C(=O)Oc2cc(ON=[N+]([O-])N(C)C)c([N+](=O)[O-])cc2C#N)cc1 CHEMBL3856114 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](CC(C)(C)N=C=S)[C@@H]3C(=C)CC[C@H]1[C@H]32 CHEMBL167308 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(=C)CC[C@@H]31)[C@H](CC(C)(C)N=C=S)C[C@@H]2C CHEMBL167308 C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 CHEMBL1928535 COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC CHEMBL3989559 N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1807204 @@ -4201,8 +4477,8 @@ C#Cc1cccc(CCNC(=O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O) C[n+]1ccn(CCCc2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL422183 [N-]=[N+]=NC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H]1O CHEMBL1173470 O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL240698 -CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL493597 CC(=O)NC1=C(N2CC2)C(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL200459 +CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL493597 [N-]=[N+]=Nc1cccc(-c2nnc(Cl)cc2O)c1 CHEMBL1966319 c1ccc(C[n+]2cn(Cn3nnc4ccccc43)c3ccccc32)cc1 CHEMBL3760163 CC(=O)NCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C CHEMBL2326917 @@ -4220,12 +4496,11 @@ CCc1ccc2c([O-])c(C#N)c(=O)oc2c1 CHEMBL3251818 [C-]#[N+]c1ccc(C(C)=O)cc1 CHEMBL74929 COc1ccc(C2=NN(c3ccccc3)C[N+](c3ccc(OC)cc3)=N2)cc1 CHEMBL1982382 C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1 CHEMBL4458276 -CC(=O)c1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C CHEMBL1969379 O=C(/C(=C(/[O-])c1ccccc1)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 CHEMBL1501941 +CC(=O)c1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C CHEMBL1969379 CC1=C(Br)C(C)=[N+]2C1C(CC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)c1c(C)c(Br)c(C)n1[B-]2(F)F CHEMBL4286316 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640840 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640841 -Cc1cc2c(O)c(c1)/C=N\NC(=O)c1ccc(cc1)C(=O)N/N=C\c1cc(O)c(cc1C)/C=N\NC(=O)c1ccc(cc1)C(=O)NN=C2 CHEMBL2304389 CCCCCCCCOCn1cc[n+](C)c1 CHEMBL2287048 Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1254875 CN(C)c1cc[n+](OC(=O)N2CCCCC2)cc1 CHEMBL576999 @@ -4237,13 +4512,15 @@ CCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL198430 CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21 CHEMBL1351426 CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1CCC(=O)[O-] CHEMBL292768 Cc1cn(Cc2ccc(C(=O)O)cc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL102020 -[O-][N+]1=C([C@H]2[C@@H]3CCN4CCCC/C=C\CC[C@@]5(O[C@@H]25)[C@@H]2NCCCCCCCC[C@]32C4)c2[nH]c3ccccc3c2CC1 CHEMBL4130120 +C#CCO[C@@H]1[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3cnc4c(nc(N=[N+]=[N-])n4[C@@H]1O2)c3N CHEMBL5183819 +[O-][N+]1=C([C@H]2[C@@H]3CCN4CCCC/C=C\CC[C@@]5(O[C@@H]25)[C@@H]2NCCCCCCCC[C@@]23C4)c2[nH]c3ccccc3c2CC1 CHEMBL4130120 [N-]=[N+]=NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21 CHEMBL1950229 COc1ccc(OC)c(-c2c[n+]([O-])c3c([n+]2[O-])CCCC3)c1 CHEMBL1702975 -Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1 CHEMBL4436484 CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1 CHEMBL1210073 +Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1 CHEMBL4436484 [N-]=[N+]=N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1 CHEMBL1807628 CCN1C(=Cc2ccc3ccccc3[n+]2CC)C=Cc2sc3ccccc3c21 CHEMBL582489 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](O)(C(F)(F)F)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O CHEMBL5172719 COc1ccc(C[n+]2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1 CHEMBL4753732 COc1cccc2c1CC[C@H]1C(=[N+]=[N-])C(=O)CC[C@]21C CHEMBL167774 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(C[n+]5ccc(N)cc5)cccc4c3)C[C@H]12 CHEMBL319532 @@ -4255,6 +4532,7 @@ CN(Cc1ccccc1)c1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[ COc1ccc(C(=O)C[n+]2cn(C(c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 CHEMBL2408552 Fc1ccc(C[n+]2c[nH]c3ncncc32)cc1 CHEMBL179515 C=CCNP(=O)(CCl)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1914570 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C)cc1)C=C2C CHEMBL5091646 Cc1ccc2nc(N(C)C)c(/C=[N+](\[O-])Cc3ccccc3)cc2c1 CHEMBL4575299 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CC3(C)CC(C)(O)CO3)O2)c(=O)[nH]c1=O CHEMBL78639 [C-]#[N+]c1ccc(CNC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(=N)N3)s2)cc1 CHEMBL3914564 @@ -4274,6 +4552,7 @@ CC(=O)Nc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 [O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2ccc3c(c21)CCC3 CHEMBL606801 Fc1ccc([B-]2(c3ccc(F)cc3)[NH2+]CCO2)cc1 CHEMBL2386174 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(OC2CC(N=[N+]=[N-])C(O)C(C)O2)C(C)O1 CHEMBL446701 +CCCCCC[n+]1ccn(-c2ccc(CCc3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1 CHEMBL5194431 COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-] CHEMBL2413954 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC)nn2[C@@H]1c1ccc(C#N)cc1 CHEMBL3659901 Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(C)(=O)=NC#N)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl CHEMBL2288191 @@ -4301,6 +4580,7 @@ O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2n[s+]([O-])c3ccccc23)CC1 CHEMBL112567 Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)O2)c(=O)[nH]c1=O CHEMBL409705 Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCc1ccc(cc1)CN3 CHEMBL3040315 Cc1[nH][n+](C)c(C)c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1 CHEMBL425721 +Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C CHEMBL5090859 [O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2cc(Cl)ccc21 CHEMBL239111 CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)Nc2cc[n+](CC)cc2)C1 CHEMBL124799 C[n+]1cn(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086499 @@ -4326,6 +4606,7 @@ CCn1c2nc(NCC(C)C)nc(=O)c-2[n+]([O-])c2ccccc21 CHEMBL273043 Cc1n(CC(=O)c2ccc(NS(C)(=O)=O)cc2)cc[n+]1C CHEMBL161839 Cc1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2Cl)CC3C)[n+](C)[nH]1 CHEMBL4108861 Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1ccncc1 CHEMBL3959491 +C[C@@H](Cc1cccs1)NS(=O)(=O)c1cccc2c1N=S=N2 CHEMBL5017339 CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1 CHEMBL1241927 CCCCCCCC[n+]1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cn2cccnc21 CHEMBL1649887 CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nn[n-]n1 CHEMBL149088 @@ -4338,18 +4619,21 @@ Cc1ccccc1NC(=O)C1C2CCCC1C2c1ccccc1 CHEMBL1502356 O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 CHEMBL209865 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 CHEMBL1905090 CCOC(=O)c1ccc2c(c1)[n+](CC)c(C)n2-c1ccccc1 CHEMBL1389575 +CCc1c2[nH]c3ccccc3c2cc(C(=O)OC)[n+]1[O-] CHEMBL5094201 CC[n+]1ccn(COC(C)C(C)[N+](=O)[O-])c1/C=N/O CHEMBL29816 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] CHEMBL1991539 -[N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O CHEMBL3249210 +[N-]=[N+]=N[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO CHEMBL3249210 [N-]=[N+]=N[C@@H]1C(O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO CHEMBL285023 Cc1n(Cc2ccccc2)c2c([n+]1C)C(=O)c1ccccc1C2=O CHEMBL1984967 CC(=O)OCCNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 CHEMBL9560 Cn1c[n+](Cc2ccccc2)c2c(N)ncnc21 CHEMBL392021 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)cccc2[n+]1[O-] CHEMBL306278 +CCCCCCCCn1c2c([n+](C(C)CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4863965 CC1(C)CC(N=[N+]=[N-])C2=C(O1)C(=O)c1ccccc1C2=O CHEMBL2441133 CCCCCCCCCCCC(=O)OCC(COP(=O)([S-])OCC[N+](C)(C)C)OC CHEMBL3093103 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc3c(c2)n(C)c(=O)n3C)C2C(=O)OC(C)(C)OC2=O)n1C CHEMBL4889805 [N-]=[N+]=N[C@H]1C[C@H](n2cc(-c3cc(CO)on3)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL3589193 CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1 CHEMBL1683615 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)cccc2[n+]1[O-] CHEMBL306278 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl CHEMBL4300093 ClCCN(CCCl)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[o+]2)cc1 CHEMBL4444332 COc1ccc2c(c1)[n+]([O-])c(C)n2O CHEMBL380276 @@ -4361,9 +4645,10 @@ O=C([O-])C1=C(Cl)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 CHEMBL341862 COC(=O)C[n+]1c2n(c3ccccc31)CC(O)CS2 CHEMBL1702870 [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(=N)N(C)O2)C2(CCC(OCC)CC2)C3)c1 CHEMBL3656168 C=CCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21 CHEMBL2402394 -Cc1ccc([I+]c2ccc(C)cc2)cc1 CHEMBL2111155 +CCCCCCC[n+]1cccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)c1 CHEMBL5096014 CCc1n[n+](CC(=O)c2ccccc2)c(N)s1 CHEMBL1525587 CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21 CHEMBL600322 +Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O CHEMBL5221202 Cc1cc2c3[nH]c4cc(OCc5ccccc5)ccc4c3cc[n+]2nc1C CHEMBL1179550 COC1CCC(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(C)C)C(=O)[C@@]2(C)CO2)CC1 CHEMBL4438722 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3cccnc3)Oc3ccncc3)O2)c(=O)[nH]c1=O CHEMBL4468413 @@ -4374,6 +4659,7 @@ CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1 CHEMBL3823026 Nc1cc[n+](CCCCCCCCCC[n+]2ccc(N)cc2)cc1 CHEMBL156238 C/C(=N\NC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4ccccc34)cc2)cc1 CHEMBL3230807 Cc1ccc2c(c1)N(C)/C(=C/c1sc3ccccc3[n+]1CCO)S2 CHEMBL591419 +OC1(c2ccc(OC(F)F)cc2)C[N+](c2ccccc2)=C2CCCCN21 CHEMBL5222882 CCc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 CHEMBL1329140 Brc1ccc(-[n+]2nc(-c3ccccc3)nn2-c2nn[nH]n2)cc1 CHEMBL4533597 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3F)O2)c(=O)[nH]c1=O CHEMBL4083531 @@ -4384,7 +4670,9 @@ OC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 CHEMBL2391690 [O-][P@@+]1(Oc2ccccc2)NC[C@@H](Br)CO1 CHEMBL3230834 CC[S+](CC)[c-]1c(=O)[nH]c(=O)n(Cc2ccc(F)cc2)c1=O CHEMBL3438480 FC(F)(F)c1cccc2ns[s+]c12 CHEMBL2010191 +CSc1c(-c2c(-c3c[nH]c4ccc(O)cc34)c(=O)n3c4ccc(O)cc4c4cc(C(=O)O)nc2c43)[n+](C)cn1C CHEMBL5186502 CCCCn1c2c([n+](C3CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4554378 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccccc1 CHEMBL2234897 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCS(=O)(=O)CCN CHEMBL229613 [N-]=[N+]=NCC1CCC2(CC1)OOC1(CCCCC1)OO2 CHEMBL262595 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL390120 @@ -4398,7 +4686,6 @@ COC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-] CHEMBL250647 [C-]#[N+]COc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 CHEMBL3703166 Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1 CHEMBL176272 CSc1ncccc1C(=O)N=[S+](C)([O-])c1ccccc1 CHEMBL1896362 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccccc1 CHEMBL2234897 [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O CHEMBL4075657 CNC(=O)NCCCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3977754 Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O CHEMBL33332 @@ -4409,7 +4696,7 @@ CCc1c2ccc(C)n2cc[n+]1CC CHEMBL601105 C[n+]1ccccc1C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O CHEMBL2334545 Cc1c(Cc2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1774808 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL509458 -[N-]=[N+]=NC[C@H]1O[C@H](O[C@@H]2[C@@H](N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL4206541 +[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]3O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O CHEMBL4206541 Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1 CHEMBL370289 COC(=O)c1nn(-c2ccccc2)c(=O)cc1N=[N+]=[N-] CHEMBL1984991 CCCCCCc1c(C(=O)NCCc2ccc(N=[N+]=[N-])cc2)[nH]c2ccc(Cl)cc12 CHEMBL4776235 @@ -4436,16 +4723,19 @@ C/[N+]([O-])=C1\C(C(=O)NC2CC2)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21 CHEMBL399661 CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21 CHEMBL418810 COc1ccc(N2CCN(Cc3c(C(C)=O)[n+]([O-])c4ccccc4[n+]3[O-])CC2)cc1 CHEMBL1991647 [O-][n+]1c2c([n+]([O-])c3c4ccccc4ccc31)-c1cccc3cccc-2c13 CHEMBL336901 +C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@H]2N=[N+]=[N-] CHEMBL4877948 C[n+]1ccc(Nc2ccc(Oc3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21 CHEMBL41886 [N-]=[N+]=N[C@@H]1C(n2cc(Br)c(=O)[nH]c2=O)[Se][C@H](CO)[C@H]1O CHEMBL3298119 O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc(O)cc1 CHEMBL4092689 [O-]/[N+](=C\c1cn(-c2ccc(C(F)(F)F)cc2)nn1)Cc1ccccc1 CHEMBL3260129 +C/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1 CHEMBL4871887 CC(c1ccc2oc3ccccc3c2c1)n1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 CHEMBL2408524 Cc1ccc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1 CHEMBL403206 C[n+]1c2ccccc2c(Nc2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c21 CHEMBL4117103 CCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1 CHEMBL4465911 CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NCCCCN=[N+]=[N-])Oc1ccc(Cl)cc1 CHEMBL3786566 Cn1cc[n+](COC(c2ccccc2)C2CCCC2)c1/C=N/O CHEMBL346876 +C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)Cc2ccccc2)c2oc3ccccc3c21 CHEMBL5198560 [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1 CHEMBL2057821 CN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+]3(C)CCCCC3)cc12 CHEMBL4060028 N#Cc1cc2c(cc1N)[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL331096 @@ -4457,6 +4747,7 @@ C/N=C(/NC)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1 CHEMBL316981 Cc1nc(C(F)(F)F)ccc1CS(C)(=O)=NC#N CHEMBL2288411 [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2cscc12 CHEMBL3669155 CCOC(=O)c1cc(/C=C/c2sc3ccccc3[n+]2C)c2sc3ccccc3n12 CHEMBL4079127 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCC)ccc2[n+]1[O-] CHEMBL312066 CC(C)(C)OC(=O)N1CCN(c2ccc(/C=C/c3cc(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)[o+]3)cc2)CC1 CHEMBL4589858 [O-][n+]1nc(NCCn2cccc2)[n+]([O-])c2ccccc21 CHEMBL240810 [N-]=[N+]=Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 CHEMBL439749 @@ -4466,12 +4757,12 @@ COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1 CHEMBL345408 N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N=[N+]=[N-])n2)cc1 CHEMBL71298 CC(C)(C)OC(=O)COc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-] CHEMBL4213337 Cn1cc[n+](COCC2CCCc3ccccc32)c1/C=N/O CHEMBL145971 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCC)ccc2[n+]1[O-] CHEMBL312066 [N-]=[N+]=NC[C@H]1OCO[C@H](CN=[N+]=[N-])[C@@H](OCCOCCCl)[C@@H]1OCCOCCCl CHEMBL1966522 FC(F)(F)c1ccc(C2=N/S(c3ccccc3)=N\C(c3ccc(C(F)(F)F)cc3)=N/S(c3ccccc3)=N\2)cc1 CHEMBL2004341 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O CHEMBL3143913 CC[n+]1cccc2c3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5C4)ccc3n(C)c21 CHEMBL1205897 CCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338363 +O=C(C[C@@H]1C=CCC1)NS(=O)(=O)c1cccc2c1N=S=N2 CHEMBL5016571 O=C(O)c1cc(-c2ccc([N+](=O)[O-])o2)c2ccccc2[n+]1[O-] CHEMBL2106805 C[n+]1ccn2c3nc4ccccc4nc3c([O-])c(C#N)c21 CHEMBL2002161 [N-]=[N+]=NCCC1CCCCC1 CHEMBL3236150 @@ -4493,10 +4784,10 @@ NS([O-])(O)Cc1noc2ccccc12 CHEMBL1256023 Cc1cccc(-n2nc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)[n+]2[O-])c1 CHEMBL1376156 CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL2323582 C[n+]1ccc(Nc2ccc(S(=O)(=O)c3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21 CHEMBL41533 +CCCCCCCC[n+]1c2c(n(CCCC)c1CC)C(=O)c1ccccc1C2=O CHEMBL4859558 CCCCc1nc(-c2ccc(C(=O)OC)c[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL101952 Cc1cc2c(cc1C)[n+]([O-])c1cc(C(=O)N3CCN(c4ccccc4)CC3)c(C)cc1[n+]2[O-] CHEMBL339625 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1 CHEMBL417059 -FC(F)(F)c1cccc2c1-c1ccccc1[I+]2 CHEMBL4302329 O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL403114 CC(C)=CCC/C(C)=C\CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21 CHEMBL1202381 CC(C)=CCC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21 CHEMBL234357 @@ -4507,8 +4798,8 @@ Nc1ccc2c(c1)[n+]([O-])c1ccc(Cl)cc1[n+]2[O-] CHEMBL179098 [N-]=[N+]=NCCc1cccc(C(F)(F)F)c1 CHEMBL3236167 CN(C)CC[N+](C)(C)[BH2-]C(O)O CHEMBL2310984 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC3CC[N+](C)(C)CC3)cc12 CHEMBL4116709 -[N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12 CHEMBL4176598 N[C+](N)c1ccc(-c2cc(Cl)c(-c3ccc([C+](N)N)cc3)o2)cc1 CHEMBL3247946 +[N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12 CHEMBL4176598 CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 CHEMBL3112873 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O CHEMBL3143918 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O CHEMBL3251334 @@ -4529,6 +4820,7 @@ CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN=[N+]=[N-])c3C(C1)C2 CHEMBL574974 Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21 CHEMBL1311226 CC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1 CHEMBL2105343 Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 CHEMBL4239697 +Cc1cc2c(cc1C)[n+]1ncccc1c1cccn12 CHEMBL5221165 COc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1OC CHEMBL1460945 Cc1ccc([S+]([O-])(=NC(=O)Nc2ccc(Cl)cc2)N(C)C)cc1 CHEMBL1627165 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(-c3ccc(Br)s3)s1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL2417927 @@ -4539,6 +4831,7 @@ Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)cc1 CHEMBL1572008 CCCC(C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2153315 Cc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1Cc1ccccc1 CHEMBL2335350 CCCCN(CCCC)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL1185679 +CCCC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4852481 Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(I)c(-c5ccc(C)s5)n4[B-]3(F)F)C(c3ccccc3)=C2I)s1 CHEMBL4791660 COc1ccc2c(Cc3ccc(C)cc3)c3[n+](cc2c1NCCCc1ccccc1)CCc1cc2c(cc1-3)OCO2 CHEMBL4116134 Cc1cn([C@H]2CC(N=[N+]=[N-])C(COP(=S)(S)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL1161005 @@ -4559,18 +4852,21 @@ CCn1c(=O)/c(=C2\Sc3ccc(Br)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4301322 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 CHEMBL1085158 O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1774812 CCCC(=O)OC[n+]1ccn(C)c1/C=N/O CHEMBL146049 -CC1CCCCCCCC(C)C(=O)O[C@H]2/C(=C/Cl)C=C3[C@]2(O)C[C@@]2(CO)O[C@H]2[C@H]2[C@H]4OC5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)C(C)(O)C1 CHEMBL4215898 +CC1CCCCCCCC(C)C(=O)O[C@H]2/C(=C/Cl)C=C3[C@]45OC6(c7ccccc7)O[C@H]([C@@H]4[C@@H]4O[C@]4(CO)C[C@@]32O)[C@@](O)([C@@H](O6)[C@H]5C)C(C)(O)C1 CHEMBL4215898 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCN(C)CC3)c(F)cc2[n+]1[O-] CHEMBL4849563 CCCCC1Cc2cc(OC)ccc2-c2n1c1ccc(OC)cc1[n+]2C CHEMBL1985923 CCc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12 CHEMBL397466 Cc1ccc2[nH]c(C)c(/C=C/c3cc[n+](C)cc3)c2c1 CHEMBL1517609 CCN(CC)CCN=[S+]([O-])(c1ccccc1)c1ccccc1 CHEMBL2111056 +O=c1cc(Cn2c[n+](CCCCn3c[n+](Cc4cc(=O)oc5cc(O)ccc45)c4ccccc43)c3ccccc32)c2ccc(O)cc2o1 CHEMBL5174251 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OC(C)C)ccc2[n+]1[O-] CHEMBL77376 CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c(-n3ccc[n+]3C=O)cc1-2 CHEMBL334667 O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc2c(c1)OCO2 CHEMBL1957420 [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(O)cc1 CHEMBL4444705 CCN(CC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL239110 CN(C)c1cc[n+](CCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1 CHEMBL3219751 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OC(C)C)ccc2[n+]1[O-] CHEMBL77376 CS(C)=C(C(=O)CCCc1ccccc1)C(=O)c1ccccc1 CHEMBL501221 +CC(C)[C@@H]1[NH2+][B-](c2ccc(F)cc2F)(c2ccc(F)cc2F)OC1=O CHEMBL5186278 COc1cccc2c3c(c(C)[n+](C)c12)CCN3c1ccccc1C CHEMBL356892 COc1ccc2c(c1)C(=O)C(c1ccc(N)cc1)=[N+]2[O-] CHEMBL3314070 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F CHEMBL442864 @@ -4580,9 +4876,12 @@ COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCCl)n1 CHEMBL4455017 Cn1c(=O)c(=O)n([O-])c2c(NCCN3CCCC3)ncnc21 CHEMBL1911880 CCOc1ccc2c(c1)n1ncc(C(=O)c3ccc[nH]3)c1n[n+]2[O-] CHEMBL258562 COc1ccc2c(c1)[n+]([O-])c(C1=NNC(c3cc(OC)c(OC)c(OC)c3)C1)c(C)[n+]2[O-] CHEMBL4281153 +Cc1c2cccn2c2cc(Cl)ccc2[n+]1C CHEMBL4846983 +Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21 CHEMBL4867199 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@@H](C)OS(N)(=O)=O)c(C)c1Cl CHEMBL3640906 COc1ccc(C(=O)C[n+]2cn(C(C)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 CHEMBL2408527 CC1CC/C(=N\c2cc(N=[N+]=N)c(I)cc2Cl)N1 CHEMBL468161 +CCn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4848508 [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1 CHEMBL377741 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCCC3)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4285287 COC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL2001962 @@ -4590,6 +4889,7 @@ CCn1c(C)[n+](CC)c2cc(S(=O)(=O)NC)ccc21 CHEMBL1458611 COc1ccc(N2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)cc1 CHEMBL1612115 CNC(=O)NCCC[n+]1ccc2c(C(=O)OC)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL3290757 C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O CHEMBL3143097 +Clc1cccc(C2=Nc3ccc(Br)cc3C(c3cccc(Cl)c3)=Nc3ccc(Br)cc32)c1 CHEMBL4899935 COc1ccc2c(c1)cc1n2CCn2c-1[n+](C)c1ccc(F)cc1c2=O CHEMBL4475992 CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091957 Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC(C)C)cc1n2CC(C)C CHEMBL2314898 @@ -4603,6 +4903,7 @@ CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1 CHEMBL1863721 CC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4559191 CCC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1774860 CCCN(CCC)c1ccc2nc3ccc(N(CCC)CCC)cc3[o+]c2c1 CHEMBL484303 +CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNC(C)C3)c(F)cc2[n+]1[O-] CHEMBL4863818 COC(=O)[C@H](Cc1ccccc1)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL342234 COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N=[N+]=[N-])cc1 CHEMBL3799917 COc1ccc(C(=O)C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2C)cc1 CHEMBL2335313 @@ -4610,6 +4911,7 @@ CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1 CHEMBL4750616 Nc1ncnc2c1ncn2CCOCP(=O)([O-])[S-] CHEMBL1830068 CCCCCCC[n+]1ccc(N)cc1 CHEMBL2236116 COC(=O)c1c(C(C)(C)C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL353316 +COc1ccc(-c2nc3ccccn3[n+]2[O-])cc1 CHEMBL5200189 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(Br)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640873 CC[n+]1ccn(CCN(C)S(=O)(=O)C(F)(F)F)c1/C=N/O CHEMBL1183182 COc1ccc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc1 CHEMBL4117299 @@ -4618,8 +4920,8 @@ Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL1956732 C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL259692 c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCSCCN1 CHEMBL2391684 -CN(C)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL213694 CN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL1893788 +CN(C)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL213694 Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(F)cc2)[n+]2ccccc2)cc1 CHEMBL1333634 CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2 CHEMBL3306093 CCCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C CHEMBL2164401 @@ -4629,6 +4931,7 @@ CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(/C=[N+](\[O-])C1CC1)O2 CHEMBL372257 COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SCC(=O)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)N1C CHEMBL508282 COc1ccc2c(c1)c(CC(=O)N1CCN(/[N+]([O-])=N/Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC1)c(C)n2C(=O)c1ccc(Cl)cc1 CHEMBL404098 CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21 CHEMBL1946210 +C[n+]1c2ccccc2c(NC2CCCCC2)c2ccccc21 CHEMBL4858020 c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1 CHEMBL1184745 CN1CCN(C(=O)Oc2cccc3c2[n+]([O-])c2cccc(O)c2[n+]3[O-])CC1 CHEMBL4745221 [N-]=[N+]=N[C@@H](CCN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O)c1ccccc1 CHEMBL1871299 @@ -4637,17 +4940,18 @@ C[n+]1c(-c2ccccc2)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c COc1cc(-c2nn(-c3ccccc3)[n+](-c3cccc(F)c3)n2)ccc1OCc1ccccc1 CHEMBL271251 [N-]=[N+]=NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O CHEMBL285687 CNC(=O)c1nn[nH]c1[O-] CHEMBL2079839 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCCC)ccc2[n+]1[O-] CHEMBL433310 [N-]=[N+]=Nc1cc(=O)[nH]nc1-c1ccccc1 CHEMBL1965085 c1ccc2nc3c(nc2c1)[nH]c1cccc[n+]13 CHEMBL1652565 CCOC(=O)CN(c1ccccc1)c1nc(=[N+](C)C)ss1 CHEMBL1993327 +COc1ccccc1N1CCN(CCCCNC2=CC=CC3=[N+]4[N+](=Cc5c(C)cc(C)n5[B-]4(F)F)[B-](F)(F)N23)CC1 CHEMBL5202417 CC[C@H](C)[C@H](N)C(=O)N1CCC(N=[N+]=[N-])C1 CHEMBL460885 CCC(C)C(N)C(=O)N1CCC(N=[N+]=[N-])C1 CHEMBL358358 COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC CHEMBL6313 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCCC)ccc2[n+]1[O-] CHEMBL433310 Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2 CHEMBL2105740 C[n+]1c(-c2ccc(/C=N/Nc3ccccn3)cc2)cn2ccccc21 CHEMBL1179858 -CCCCCC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1 CHEMBL2283180 CC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(=N)C=C3O)c2nc3ccccc3c-2c1C CHEMBL57640 +CCCCCC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1 CHEMBL2283180 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(F)c1 CHEMBL2311001 [N-]=[N+]=Nc1cc(Cn2ccs/c2=N\[N+](=O)[O-])cnc1Cl CHEMBL98451 COC(=O)/C=C/c1ccccc1N=[S@](C)(=O)c1ccc(C)cc1 CHEMBL1992237 @@ -4657,6 +4961,7 @@ O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 CHEMBL567565 CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814011 FC(F)(F)c1ccc(C[n+]2ccc(N3CCCCCC3)c3ccc(Cl)cc32)cc1 CHEMBL4758159 CN(C)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(C)C)c1-c1ccc(cc1OCCN(C)C)CC2 CHEMBL4279384 +CC(C)Cn1c[n+](CC(=O)c2ccccc2[N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O CHEMBL4861122 COC(=O)[C@H](C)NP(=O)(C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL2112810 COC(=O)[C@@H](C)NP(=O)(C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL2111991 COc1ccc2c(c1)[n+]([O-])c(NCCCn1ccc(C#N)c1)n[n+]2[O-] CHEMBL239309 @@ -4665,8 +4970,8 @@ CCCCOC[n+]1ccn(C)c1/C=N/O CHEMBL416772 O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1Cl CHEMBL1394270 N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-] CHEMBL3357963 COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCN=[N+]=[N-])c(OC)c2)cc(OC)c1OCCN=[N+]=[N-] CHEMBL598920 -C[n+]1c2ccccc2cc2[nH]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c21 CHEMBL370267 C[n+]1c2ccccc2cc2[n-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c21 CHEMBL418838 +C[n+]1c2ccccc2cc2[nH]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c21 CHEMBL370267 C[n+]1c2ccccc2cc2[n-]c3ccc([N+](=O)[O-])cc3c21 CHEMBL111647 C[n+]1c2ccccc2cc2[nH]c3ccc([N+](=O)[O-])cc3c21 CHEMBL468605 O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2c1no[n+]2[O-] CHEMBL1869423 @@ -4674,6 +4979,7 @@ CC(=O)N(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 CHEMBL1882813 c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 CHEMBL4292329 c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 CHEMBL430146 N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL478678 +CCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21 CHEMBL4859223 CN(C)c1ccc(-c2cc(-c3ccccc3)[s+]c(-c3ccc(N(C)C)cc3)c2)cc1 CHEMBL139129 [N-]=[N+]=NCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CS[C@H](COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)n1 CHEMBL2087749 O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccc(O)cc1 CHEMBL2430082 @@ -4683,10 +4989,13 @@ CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc(C#N)cc2[N+](=O)[O-])CC1 CHEMBL2023091 Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL4082390 [N-]=[N+]=Nc1cccc2ccccc12 CHEMBL3236185 CNC(=O)Oc1cccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)c1 CHEMBL1083373 +C[n+]1c2ccccc2c(Nc2ccccc2C(F)(F)F)c2ccccc21 CHEMBL4854585 O=C(O)c1cc(=O)c2cc3c(cc2[nH]1)c1ccccc1[s+]3[O-] CHEMBL3245569 CN(C)CCCOc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2 CHEMBL4301922 +CC1=CC(C)=[N+]2C1=C(COC(=O)/N=C(\N)c1ccc3c(Br)c(-c4ccc(C(=N)N)cc4)[nH]c3c1)c1c(C)cc(C)n1[B-]2(C)C CHEMBL5184026 N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL490289 [S-]c1nnc(Cc2ccc(-c3ccccc3)cc2)n1CCCc1ccccc1 CHEMBL1270373 +[N-]=[N+]=NCCCCCCCCCCCC(=O)O CHEMBL5086572 CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21 CHEMBL1318350 N#Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1808253 Cc1ccc2c(c1)[n+]([O-])c(C(F)F)c(C(=O)c1ccccc1)[n+]2[O-] CHEMBL1774878 @@ -4696,6 +5005,8 @@ O=[N+]([O-])c1ccc(SN=S=NSc2cccc(SN=S=NSc3ccc([N+](=O)[O-])cc3)c2)cc1 CHEMBL19904 O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(F)cc1 CHEMBL2409248 O=[N+]([O-])[C-](/C=N/C1CCCCC1)/C=N/C1CCCCC1 CHEMBL3286521 COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1cc(C(F)(F)F)ccc12 CHEMBL1277849 +Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N(CC1CC1)C2 CHEMBL5175755 +O=[N+]([O-])c1ccc([B-]23ON=C(c4ccccc4)N2c2ccccc2O3)cc1 CHEMBL5201838 CC1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1N=[N+]=[N-] CHEMBL3142665 CCCCCCCC[n+]1cnn(Cc2ccc(F)cc2F)c1 CHEMBL1852226 CCCC(OC[n+]1ccn(C)c1/C=N/O)c1ccccc1 CHEMBL148658 @@ -4705,18 +5016,19 @@ Cc1c(/C=C/c2ccc(N(C)C)cc2)[n+]([O-])cn[n+]1[O-] CHEMBL1632538 NS(=O)(=O)c1ccc(N[C@H](c2ccccc2)[C@@H](O)C(=O)N[O-])cc1 CHEMBL504513 Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1Cc1cccnc1 CHEMBL4568199 [O-][N+]1=C2CCCCC2=[N+]([O-])C12CCCC2 CHEMBL1611464 +O=C(Nc1cc[n+]([O-])c(Cl)c1)N1CCCc2ccccc21 CHEMBL4895598 O=[N+]([O-])c1ccc(-c2sc3cccc[n+]3c2[O-])cc1 CHEMBL295988 -CCc1c2[nH]c3ccccc3c2cc[n+]1[O-] CHEMBL3401846 CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N=[N+]=[N-])cc3)CC1)C2 CHEMBL469791 +CCc1c2[nH]c3ccccc3c2cc[n+]1[O-] CHEMBL3401846 COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccc(F)cc2F)cc1 CHEMBL4566776 CC(C)/[N+]([O-])=C/C(O)COc1cccc2ccccc12 CHEMBL143343 CC(C)OC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-] CHEMBL250276 O=[N+]([O-])c1ccc2no[n+]([O-])c2c1 CHEMBL1632279 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C CHEMBL235933 [N-]=[N+]=NCS(=O)(=O)c1ccccc1 CHEMBL3236171 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C CHEMBL3659122 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CO2)c1C CHEMBL3659121 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C CHEMBL3659161 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C CHEMBL3659122 COc1ccc2c(c1)[n+]([O-])c(-c1ccc(Br)cc1)c(N)[n+]2[O-] CHEMBL1974428 CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1 CHEMBL1814037 [N-]=[N+]=Nc1c(Cl)c(Cl)nc2ccccc12 CHEMBL1997692 @@ -4741,6 +5053,7 @@ Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C)C(c3ccccc3)C2)cc1 CHEMBL2282169 C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)C[Se]2 CHEMBL601758 Cc1cc(C)[n+]([O-])c(N)c1C(=O)O CHEMBL3110058 COc1ccc(CN=[N+]=[N-])cc1 CHEMBL3236139 +Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c([O-])c(=O)c3=O)O2)c(=O)[nH]c1=O CHEMBL4866870 CCN(CC)C(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12 CHEMBL524023 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC(OC(=O)NCC[N+](C)(C)CC(=O)[O-])CC4)nc3c2)n1 CHEMBL241725 O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(Br)cc1 CHEMBL2019075 @@ -4752,6 +5065,7 @@ CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2[S+]1(=O)[O-] CHEMBL1518938 [O-][n+]1onc2c3c4c(n(O)c3ccc21)CCCC4 CHEMBL1468104 Cn1c2ccccc2c2c3ccc[n+](C)c3ccc21 CHEMBL1288457 CCOC(=O)CP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCCCC1 CHEMBL121498 +CCCCCCn1c2c([n+](CCCCCC)c1C)C(=O)c1ccncc1C2=O CHEMBL4862251 COc1ccc2[o+]c(-c3ccccc3)ccc2c1 CHEMBL487481 CCCCCC1(C)[N+]([O-])=c2ccccc2=[N+]1[O-] CHEMBL570146 Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NS(C)(=O)=O)cc2)cn1C(C)C CHEMBL3956534 @@ -4759,19 +5073,20 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]3O[C@@H](n4cc(C CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)s1 CHEMBL9380 [C-]#[N+][C@H]1C[C@@H](C(=O)N2CC(C)(C)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 CHEMBL3647875 [C-]#[N+][C@@H]1C[C@H](C(=O)N2CC(C)(C)C2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 CHEMBL3650676 +Cn1c[n+](CC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4866353 CN(c1ccccc1)c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3ccccc3)cc2)cc1 CHEMBL364174 O=Cc1cc2c(cc1[B-](F)(F)F)OCO2 CHEMBL1873233 C[n+]1cccc2c3c(ccc21)[nH]c1ccccc13 CHEMBL282104 CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCCCCCCCCCC CHEMBL3989603 -[N-]=[N+]=N[IH2]1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21 CHEMBL1965642 +[N-]=[N+]=NI1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21 CHEMBL1965642 Cc1c(/C=N/NC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4074663 Cc1nn(C)c([N-]C(=O)Nc2ccc(Cl)cc2)c1[N+]#N CHEMBL2152838 Cc1cccc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1 CHEMBL475053 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCNC1CCCCC1 CHEMBL76468 CC(CCC[N+](=O)[O-])OCn1cc[n+](C)c1/C=N/O CHEMBL28894 C[n+]1c(-c2ccc(/C=N/Nc3cc(N)[nH]n3)cc2)cn2ccccc21 CHEMBL538599 -Cc1c(C)[n+]([O-])c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@H]34)ccc2[n+]1[O-] CHEMBL3273920 -Cc1c(C)[n+]([O-])c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)ccc2[n+]1[O-] CHEMBL3307083 +Cc1c(C)[n+]([O-])c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])ccc2[n+]1[O-] CHEMBL3273920 +Cc1c(C)[n+]([O-])c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)ccc2[n+]1[O-] CHEMBL3307083 [N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 CHEMBL1976408 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1Cc1ccc2ccccc2c1 CHEMBL3746403 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 CHEMBL4779475 @@ -4789,7 +5104,10 @@ CN(c1ccccc1)c1nc(=[N+]2CCCC2)ss1 CHEMBL1978975 c1ccc(C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1 CHEMBL2335341 N#C[C-](C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1 CHEMBL1370557 Cc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL4740608 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(=O)NCCCN)cc1)C=C2C CHEMBL5078916 +CC(C)(C)c1cc2c(c(O)n1)[n+](Cc1ccccc1)c1ccccn21 CHEMBL4853709 Cc1cc(N)c2ccccc2[n+]1CCCC#CC#CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL350909 +COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1 CHEMBL5206696 Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1976224 C/C=C1/C[n+]2ccc3c([nH]c4ccccc43)c2C[C@@H]1CCO CHEMBL4645860 CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21 CHEMBL1311546 @@ -4860,7 +5178,7 @@ CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCN=[N+]=[N-])C/C(=C/CCCC(=O)O)C[ Cc1ccc(C[n+]2ccn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c2C)cc1 CHEMBL3747790 CCOc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 CHEMBL59348 O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1 CHEMBL3247915 -C[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCOCc4ccccc4)NC(=[NH+]1)N23 CHEMBL3907755 +C[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCOCc4ccccc4)NC(=[NH+]1)N32 CHEMBL3907755 CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CC)n(CC)c1=O CHEMBL418210 O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2ccccc2F)[n+]2ccccc2)c1 CHEMBL1504412 CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc4c3-c3ccccc3-4)cc21 CHEMBL1818897 @@ -4906,17 +5224,22 @@ COc1nc(N(C)C)nc2c1[n+](C)cn2C CHEMBL1187533 O=C(O)[C@@H]1CN(CCNc2nc3ccccc3n(C3CC45CCCC(C3)(C4)N5C34CC5CC(CC3C5)C4)c2=O)C[C@H]1C(=O)O CHEMBL3639976 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL483458 Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21 CHEMBL1468484 +O=C(C[n+]1cn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1 CHEMBL4865123 COc1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1 CHEMBL26589 CCCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1 CHEMBL1984592 +CC(=O)C1=C(C(Cl)(Cl)Cl)N[B-](c2ccccc2)(c2ccccc2)[O+]=C1C CHEMBL5185464 CCN(CC)CC[n+]1c(SCC(=O)NCCCN)[nH]c2c(C)nc(N(CC)CC)nc21 CHEMBL388103 +N=C1C2=C3C=CC=C3C=C2CN1c1cccc2ccccc12 CHEMBL4987485 [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCNc4ccnc5cc(Cl)ccc45)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 CHEMBL3632753 Cc1n(Cc2ccccc2)cc[n+]1Cc1ccccc1C(F)(F)F CHEMBL3260227 +CN1CCN(c2ccc(/C=C/c3sc4ccccc4[n+]3C)cc2)CC1 CHEMBL4859687 O=[N+]([O-])c1ccc2c(c1)C([O-])=N[N+]21CCCCCC1 CHEMBL2046924 CC(C)c1ccc[n+](-c2[n-]c(=O)sc2C=O)c1 CHEMBL1385424 Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1ccccc1 CHEMBL3947453 +COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCCCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1 CHEMBL4166442 C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1cc([125I])c(N=[N+]=[N-])cc1O)c1cccc(C(=O)O)c1 CHEMBL1628548 C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1cc(I)c(N=[N+]=[N-])cc1O)c1cccc(C(=O)O)c1 CHEMBL1909011 -COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCCCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1 CHEMBL4166442 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(F)cc3F)CCCN21 CHEMBL4850713 COc1ccc2c3cc[n+](CCCCCC[n+]4ccc5c6ccc(OC)cc6n(C)c5c4C)c(C)c3n(C)c2c1 CHEMBL3797739 CN(C)CCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884687 Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)C=[N+]=[N-])cc1 CHEMBL432036 @@ -4926,8 +5249,8 @@ N#C[BH2-][n+]1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4c[n+]([BH2-]C#N)c5c(=O)[nH]c(N)nc54) CCS(=O)(=O)CC(C)OCn1cc[n+](C)c1/C=N/O CHEMBL27747 COCCN(C)c1ccc(-n2c(O)nnc2-c2cc(C(C)C)c(O)cc2O)c[n+]1[O-] CHEMBL3686109 CN1c2ccccc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21 CHEMBL1511840 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](CC(=C)C)[C@@H]3C(=C)CC[C@H]1[C@H]32 CHEMBL171020 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](CC(=C)C)[C@@H]3C(=C)CC[C@@H]1[C@H]32 CHEMBL1911851 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(=C)CC[C@@H]31)[C@H](CC(=C)C)C[C@@H]2C CHEMBL171020 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(=C)CC[C@H]31)[C@H](CC(=C)C)C[C@@H]2C CHEMBL1911851 COCC[N+]1=C(/C=C/c2cccc(O)c2)N(Cc2ccccc2)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4300394 CCCCCOc1ccc2c(c1)n1nccc1n[n+]2[O-] CHEMBL447463 CCCOc1cccc2c1C(=O)c1c(OCCC)cc(NC(=O)CN=[N+]=[N-])cc1C2=O CHEMBL4452206 @@ -4943,15 +5266,16 @@ Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OP(C)(=O)O)O2)c( CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)ncnc32)[C@H](O)[C@@H]1O CHEMBL2413236 C/C(=N\N=C(/S)N1CC(C)OC(C)C1)c1cccc[n+]1[O-] CHEMBL171656 CCNC(=O)c1c(OC(C)C)c2cc(OC)ccc2[s+]1[O-] CHEMBL334925 +C[n+]1c(-c2ccc(/C=N/Nc3n[nH]c(=S)n3N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 CHEMBL3391835 [N-]=[N+]=Nc1ccc2c(c1)c(-c1ccc(CO)o1)nn2Cc1ccccc1 CHEMBL202257 Cc1c(-c2cccs2)[n+]([O-])c2c([n+]1[O-])CCCC2 CHEMBL1312494 -C[n+]1c(-c2ccc(/C=N/Nc3n[nH]c(=S)n3N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 CHEMBL3391835 C/C(=N\Nc1nc2ccccc2[nH]1)c1cccc[n+]1[O-] CHEMBL2001649 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(C(=O)O)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1095608 CC1CC(N=[N+]=[N-])CN1C(=O)C(N)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 CHEMBL4161160 C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 CHEMBL1215464 C[n+]1ccc2c(ccc3[nH]c4ccc(O)cc4c32)c1 CHEMBL28040 C[n+]1c2ccccc2c(NCCN2CCOCC2)c2oc3ccc(OCC4CC[N+](C)(C)CC4)cc3c21 CHEMBL4116188 +CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(C)C)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1 CHEMBL4873418 CCOc1ccc2c(c1)n1ncc(C(=O)c3ccc(OC)cc3)c1n[n+]2[O-] CHEMBL411102 COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3c(Cl)cn[n+]2-3)CC1 CHEMBL329773 Nc1ccc2c(c1)[n+]([O-])c1ccc([N+](=O)[O-])cc1[n+]2[O-] CHEMBL361178 @@ -4968,6 +5292,7 @@ COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1 CHEMBL2297393 CC(c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 CHEMBL2408514 CC(/N=C(\NC#N)Nc1cc[n+]([O-])cc1)C(C)(C)C CHEMBL1053 Cc1cc(C)[n+]2ncn(C)c2n1 CHEMBL1610965 +Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1cc(C(=O)O)ccc1OC(C)C CHEMBL4955991 [C-]#[N+]c1ccc2nnc(COc3ccnc4cc(OC)ccc34)n2c1 CHEMBL3668149 CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#CC[N+](C)(C)C)C#CC[N+](C)(C)C CHEMBL4800226 CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2c(N=[N+]=[N-])c(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12 CHEMBL4227025 @@ -4977,18 +5302,21 @@ CCC1=C(C)C2=C(c3ccc(O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C CHEMBL3967842 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1COC(=O)CC CHEMBL379578 COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1 CHEMBL1448052 Cc1ccc(C(=O)O)cc1S(=O)(=O)N/N=C/c1cccc[n+]1[O-] CHEMBL350881 +[O-]c1c(-c2ccccc2)sc2[n+]1ccc1sc(-c3ccccc3)c([O-])[n+]12 CHEMBL4908809 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OCc1ccccc1)c(C)[n+]2[O-] CHEMBL2413962 [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2 CHEMBL1432075 Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)COCCOCCOCCN=[N+]=[N-])c1ccccc1 CHEMBL3109176 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 CHEMBL3559607 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21 CHEMBL3559607 Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1089509 [N-]=[N+]=NCC(O)Cn1cnc2c(N)ncnc21 CHEMBL3250902 CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL564433 [C-]#[N+]C[C@H]1OC(n2ccc(=O)[nH]c2=O)C[C@H]1O CHEMBL33566 +c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373172 CCCCOC(=O)/C=C/C1=C(C)C2=Cc3c(C)c(/C=C/C(=O)OCCCC)c(C)n3[B-](F)(F)[N+]2=C1C CHEMBL1091072 COc1cc(O)c2ccc(-c3ccc(O)cc3)[o+]c2c1 CHEMBL2268833 C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2C3CC2CN(C)C3)C1 CHEMBL4281928 O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2 CHEMBL3222017 +CCCCn1c2c([n+](C3CCCCC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4857689 C/[N+](=C/c1ccc(/C=C2/C=Cc3ccccc32)cc1)N=O CHEMBL348739 [N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1 CHEMBL2003849 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(N)=O)cc12 CHEMBL1928538 @@ -5007,7 +5335,7 @@ CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](CCO)cc1 CHEMBL4749430 CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc(Cl)cc3)n2)C[C@@H]1OC(C)=O CHEMBL2229341 CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(N3CCSCC3)cc2[n+]1[O-] CHEMBL3752856 O=S(=O)(c1c(Cl)nc2sccn12)[N+]1=C2C=C(N3CCNCC3)C=NC2C=C1 CHEMBL1822793 -C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CN=[N+]=[N-])CC[C@@]43C)[C@@H]1CCC2=O CHEMBL1086862 +C[C@]12CC[C@@](O)(CN=[N+]=[N-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 CHEMBL1086862 COc1ccc(-n2cc(/C=[N+](\[O-])C(C)(C)C)nn2)cc1 CHEMBL3260136 Cc1nc(Cl)sc1CS(C)(=O)=NC#N CHEMBL2229002 C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)N)cc3)cc2)cc1 CHEMBL143809 @@ -5027,8 +5355,8 @@ CN(C)C(=O)Oc1ccc(-c2cn3c(NC(=O)c4ccccc4)cccc3[n+]2C)cc1 CHEMBL1085028 CCOC(=O)Cn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 CHEMBL320620 COc1ccc(CCn2nnn[n+]2-c2cccc(C)c2C)cc1 CHEMBL387088 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-] CHEMBL460704 -Cc1c(C(=O)N/N=C/c2ccco2)[n+]([O-])cn1Cc1ccccc1 CHEMBL2386440 [N-]=[N+]=NCCCCC(=O)C(=O)[C@@H](O)CO CHEMBL1824157 +Cc1c(C(=O)N/N=C/c2ccco2)[n+]([O-])cn1Cc1ccccc1 CHEMBL2386440 [N-]=[N+]=NC[C@@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O CHEMBL1852868 Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C CHEMBL1392151 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(C(F)(F)F)c2)c1O CHEMBL173355 @@ -5053,13 +5381,13 @@ CC1=C/C(=C/c2sc3ccccc3[n+]2C)N=C2Sc3cc(OCCO)ccc3N12 CHEMBL596136 Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1F CHEMBL3264435 CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#Cc1ccc[n+](C)c1)C#Cc1ccc[n+](C)c1 CHEMBL4793055 O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1[O-] CHEMBL1994993 +Oc1cc(O)c2c(-c3c(O)c(-c4ccc(O)c(O)c4)[o+]c4cc(O)cc(O)c34)c(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 CHEMBL3391775 O=C(NCCCCCc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL2079774 COc1nc(=O)n(C2CC(N=[N+]=[N-])C(CO)O2)cc1C CHEMBL2000166 C[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL74469 N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 CHEMBL3628125 CCOC(=O)NN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(C(=O)OCC)=C1C CHEMBL1995992 COc1ccc(C(=O)C[n+]2ccc3c([nH]c4ccccc43)c2C)cc1 CHEMBL4116976 -Oc1cc(O)c2c(-c3c(O)c(-c4ccc(O)c(O)c4)[o+]c4cc(O)cc(O)c34)c(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 CHEMBL3391775 [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1 CHEMBL4463310 COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1 CHEMBL4203669 Nc1cccc[n+]1CCCCCCCCCCCC[n+]1ccccc1N CHEMBL74288 @@ -5067,8 +5395,8 @@ C[N+]1=C(/C=C/Nc2ccccc2Cl)C(C)(C)c2ccccc21 CHEMBL1405279 C[N+]1=c2c3cccc4cccc(c(=O)n2CCC1)c43 CHEMBL1970817 Oc1ccc2c(c1)CCc1ccc(cc1O)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 CHEMBL2206081 c1ccc2cc(Cn3cc[n+](CCCCCCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4756770 -CCn1c(=O)/c(=C/C=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1scc(C)[n+]1CC CHEMBL431879 C[n+]1c(-c2ccc(/C=N/NC(=N)N/N=C/c3ccc(-c4cn5cc(Cl)ccc5[n+]4C)cc3)cc2)cn2cc(Cl)ccc21 CHEMBL3391799 +CCn1c(=O)/c(=C/C=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1scc(C)[n+]1CC CHEMBL431879 Cc1cccc([N+]2=C3CCCCCN3C(O)(c3cccs3)C2)c1 CHEMBL1589068 CC1Sc2n(c3ccccc3[n+]2C)N=C1c1ccccc1 CHEMBL1312636 CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)O)cc1 CHEMBL1774208 @@ -5098,8 +5426,8 @@ Nc1nc2c(c(=O)[nH]1)[n+](CCc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O) COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(Cl)cc3[n+]2[O-])cc1 CHEMBL1090163 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(C(F)(F)F)c1 CHEMBL2310971 C[n+]1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)cc21 CHEMBL3589266 -COCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C CHEMBL2326913 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCCCC(=O)O CHEMBL353322 +COCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C CHEMBL2326913 CC(C)C[C@]1(CCO)C[C@H](CN=[N+]=[N-])ON1Cc1ccccc1 CHEMBL1078865 CCCCCCC[n+]1c(/C=C/c2ccc(N(CC)CC)cc2)sc2ccccc21 CHEMBL1945464 [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1 CHEMBL20586 @@ -5110,26 +5438,28 @@ c1ccc(-c2n(Cc3ccc4ccccc4n3)cc[n+]2Cc2ccc3ccccc3c2)cc1 CHEMBL3958371 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(=O)O)n4C)C3)[C@H](C)[C@H]12 CHEMBL284786 CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(N=[N+]=[N-])c2c1=O CHEMBL338340 [C-]#[N+]c1cccc2c1ccn2-c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1 CHEMBL3688097 -CC(C)O[C@@H]1[C@@H](C[O-])O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C CHEMBL3350707 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](C[O-])O[C@H]1n1c[n+](C)c2c(=O)[nH]c(N)nc21 CHEMBL3350707 CCOC(=O)c1ccc2c(c1)[n+](Cc1ccccc1)c(C)n2CC CHEMBL1715356 CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(OCc3no[n+]([O-])c3C(N)=O)cc21 CHEMBL3593280 COc1ccc(C(=O)Cn2c[n+](CC(=O)c3ccc(OC)cc3O)cn2)c(O)c1 CHEMBL1185278 CCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1 CHEMBL3759162 +COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccccc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccccc1 CHEMBL404862 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12 CHEMBL2022526 N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12 CHEMBL2022527 [N-]=[N+]=N[C@H]1C(n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@@H]1O CHEMBL336595 COc1ccc2[nH]c3ccc4c[n+](C)ccc4c3c2c1 CHEMBL26990 C=Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1 CHEMBL1311195 Cc1cc([S+](N)([O-])=NC(=O)Nc2ccc(Cl)cc2)cc(C)c1Cl CHEMBL1627181 +CC(C)Cn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4862245 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](\C)[O-] CHEMBL250278 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-] CHEMBL248663 -COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccccc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccccc1 CHEMBL404862 CN(C)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)cc1 CHEMBL4755703 COc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccc(C)cc4)ccc3c2c1 CHEMBL4538129 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(O)CC1)=N2 CHEMBL545591 CCCCCCCCCCCCCCCCCCO[PH](=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2368523 CCCCOc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2 CHEMBL4301300 CC(=O)OCCN(C1=NCCN1)/[N+](C=c1ccc(=C=[N-])cc1)=C/c1ccc(C#N)cc1 CHEMBL3349328 +Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2c(c1)OCC(=O)N2 CHEMBL5026403 C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=[N+]=[N-] CHEMBL4213900 COc1cc(-c2ccc[nH]2)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C CHEMBL4534356 COc1ccc2cc3[n+](c4c2c1N(CCN(C)C)C=C4)CCc1cc2c(cc1-3)OCO2 CHEMBL1770609 @@ -5142,7 +5472,7 @@ CN(C)c1ccc(C(=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[o+]2)c2ccc(N(C)C)cc2)cc1 CHEMBL61091 O=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1870563 O=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL377105 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN CHEMBL471731 -CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1OC(C)=O CHEMBL609434 +CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC[C@@H]1N=[N+]=[N-] CHEMBL609434 CC(C)N/[N+]([O-])=N/OCOC(=O)c1ccccc1O CHEMBL2431794 Cc1cn(C2CC(O)C(CO)O2)c(=O)[n-]c1=O CHEMBL2079798 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(Cc2cccc(Nc3ccnc4cc(Cl)ccc34)c2)c1=O CHEMBL2071261 @@ -5179,6 +5509,7 @@ O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2cc[n+]([O-])cc2)sc2cc(O)ccc12 CHEMBL44643 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21 CHEMBL4636472 C=CC(C)(C)n1cc(C2=C3OC(=O)C(c4cn(C(C)(C)C=C)c5ccccc45)=C3OC2=O)c2ccccc21 CHEMBL1971765 COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O CHEMBL1229114 +Brc1ccc2[nH]c3c[n+](Cc4cccc5ccccc45)ccc3c2c1 CHEMBL5221355 NCCCNCCCCNCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] CHEMBL3771299 C[C@H]1CC2=[N+]([O-])CCC[C@]23c2cccnc2C[C@@H]3[C@@H]1O CHEMBL4758865 CN(C)CCCCN1c2ccccc2Sc2cc(N=[N+]=[N-])ccc21 CHEMBL1983598 @@ -5231,16 +5562,21 @@ C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCN=[N+]=[N-])=C1O CHEMBL4457240 CCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccc(C(C)(C)C)cc1 CHEMBL4302599 CCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1813539 CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O CHEMBL3746487 +Nc1sc(Cc2cccc(Cl)c2)c[n+]1CC(=O)c1ccc(F)cc1 CHEMBL4919782 CCN1/C(=C\C=C\C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)C2)Sc2ccccc21 CHEMBL478119 +O=C(O)c1cc2c(cc1C(=O)Nc1ccc(Cl)cc1)=[O+]c1ccccc1-c1ccccc1[O+]=2 CHEMBL5014455 c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1 CHEMBL1097509 C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(-c4ccccc4)cc3)[nH]c(=O)c21 CHEMBL3350672 +CCCCn1c2c([n+](CCC3CCCCC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4854217 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(OC(C)=O)CC1)=N2 CHEMBL553545 [C-]#[N+]C#CCCN CHEMBL3974256 C[n+]1ccn(CCCS(C)(=O)=O)c1/C=N/O CHEMBL282779 C[n+]1c(-c2ccccc2)cn2cc(C(N)=O)ccc21 CHEMBL1199270 CCO/C([O-])=C(\C(=O)c1ccccc1)[n+]1c(C)sc2ccccc21 CHEMBL1976159 O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccc(Br)cc1 CHEMBL4116361 +CCOc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCc2ccccc2-3)cc1 CHEMBL5222908 CC(OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1 CHEMBL4586866 +Cc1ccc2c(c1)[n+](C)c(C)c1cccn12 CHEMBL4860433 CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C1\S/C(=N\c2sc3cc(Cl)ccc3[n+]2C)N(C(C)C)C1=O CHEMBL211509 COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C2Br)cc1 CHEMBL4748368 CCN1/C(=C/c2sc3ccc(OC)cc3[n+]2CC)C=Cc2cc(OC)ccc21 CHEMBL578963 @@ -5248,8 +5584,10 @@ CCc1c(C)[n+]([O-])c2c([n+]1[O-])CCCCC2 CHEMBL1370697 C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N=[N+]=[N-] CHEMBL3687440 C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1N=[N+]=[N-] CHEMBL3687439 CCCCCCCCn1n[n+](CC)c2c1C(=O)c1ccccc1C2=O CHEMBL1910040 +COc1cc(-c2[o+]c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O CHEMBL5205568 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](CCCN)(CC2)CC3)c1 CHEMBL1626898 Oc1cccc(NCc2ccc(-c3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1 CHEMBL2441704 +C[n+]1c2ccccc2c(NC2CC2)c2ccccc21 CHEMBL4877734 Cc1cccc2n1cc(/C=C/c1ccc(/C=N/NC3=NCCCN3)cc1)[n+]2C CHEMBL102886 C[C@]12CC[C@H](O[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O CHEMBL3085553 O=C(c1ccc[nH]1)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 CHEMBL408669 @@ -5277,6 +5615,8 @@ COC(=O)c1cc(Nc2cc(C)[n+](C)c(N)n2)cc(C(=O)OC)c1 CHEMBL421592 COc1ccc(Cn2c(-c3ccc(Cl)cc3)c[n+]3ccccc23)cc1 CHEMBL579380 [C-]#[N+]c1ccc(CCc2ccccc2[N+]#[C-])cc1 CHEMBL4792048 CN1CCN(C(=O)Oc2cccc3c2[n+]([O-])c2ccccc2[n+]3[O-])CC1 CHEMBL4800640 +C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1 CHEMBL2373103 +C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1 CHEMBL2373168 COC(=O)CN(CC(=O)/C=C/C=C/CCCCCCCCCCN=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1 CHEMBL4203119 c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)[te+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1 CHEMBL2087780 [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN CHEMBL450997 @@ -5291,13 +5631,13 @@ COc1cc2c(cc1OC)S(=O)(C(C)C)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 CHEMBL1195203 C[n+]1cccc2c(=O)[nH]c(-c3ccccc3)cc21 CHEMBL3589261 C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](COC(=O)N(C)c2ccccc2)cn1)c1cc(F)ccc1F CHEMBL294090 CCC[n+]1ccn(CCC(C(N)=O)(c2ccccc2)c2ccccc2)c1C CHEMBL103574 +[N-]=[N+]=NCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5093102 CC(C)CC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL2008346 Cc1ccc2c(c1)c(Nc1ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc1)cc[n+]2C CHEMBL3306589 O=C(c1ccc(F)cc1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL3752067 CN(C)c1ccc(-c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)cc1 CHEMBL579343 O=c1c(Cc2ccccc2)c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(-c3ccccc3)nn12 CHEMBL1498133 CSc1ccc2c(c1)c1c(ccc[n+]1C)n2CCCCCC1CCCCC1 CHEMBL1782756 -c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373172 Cc1ccc2c(c1)[n+]([O-])c1ccc(O)cc1[n+]2[O-] CHEMBL360091 [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCCC2 CHEMBL1299462 C=CC[n+]1c(C=C2C=CN(CC)C=C2)sc2ccccc21 CHEMBL1197965 @@ -5308,16 +5648,16 @@ C[C@@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC( C[C@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O CHEMBL2016848 [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccccc3OC(F)(F)F)ccc21 CHEMBL559904 COc1ccc(C(=O)Cn2c[n+](N)cn2)c(O)c1 CHEMBL256619 -Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(O)cc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 CHEMBL2373174 C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21 CHEMBL1289050 CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1C CHEMBL1458758 CN1CCN(C2=S=Nn3c2nc2ccc(S(N)(=O)=O)cc23)CC1 CHEMBL438861 +Cn1ccc(NS(=O)(=O)c2cccc3c2N=S=N3)n1 CHEMBL4987454 COc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(C)c6c5C)cc4)c(C)c3n(C)c2c1 CHEMBL3798494 CC(N=[N+]=[N-])c1cn(COC(CO)CO)c(=O)[nH]c1=O CHEMBL64825 COc1cc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)cc(OC)c1OC CHEMBL4466407 CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 CHEMBL3989568 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(C(O)c3ccccc3)CC1)=N2 CHEMBL541874 -C[S+](C)([O-])=Nn1c(=O)n2n(c1=O)[C@@H]1CC[C@H]2C1 CHEMBL1987314 +C[S+](C)([O-])=Nn1c(=O)n2n(c1=O)[C@H]1CC[C@@H]2C1 CHEMBL1987314 Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)c1 CHEMBL1347339 CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C/c1sc2c3ccccc3ccc2[n+]1CC CHEMBL514390 Cn1c2ccccc2c2cc[n+](C)cc21 CHEMBL337548 @@ -5351,7 +5691,7 @@ CC[n+]1cccc2c3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)[O-])[C@H]5C4)ccc3n(C)c21 [N-]=[N+]=NCC1OCC(O)C(OCc2ccccc2)C1OCc1ccccc1 CHEMBL1974020 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])c1 CHEMBL209697 [O-]/N=C1/c2ccccc2-c2nc3c(Cl)cc(Cl)cc3nc21 CHEMBL4456217 -COc1ccc(C(=O)C[n+]2ccn([C@H]3C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@@H]5C[C@@]354)c2)cc1 CHEMBL4474317 +COc1ccc(C(=O)C[n+]2ccn([C@H]3C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@@H]5C[C@]534)c2)cc1 CHEMBL4474317 CCCCN(CCCC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL4294048 Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)cc4)cc3)cc2)cc1 CHEMBL164858 [O-]c1on[s+]c1-c1ccc(F)cc1F CHEMBL4228212 @@ -5369,8 +5709,10 @@ CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1 CHEMBL1 CCN1/C(=C\C=C\c2sc3cc4c(cc3[n+]2CC)sc(/C=C/C=C2\N(CC)c3ccccc3C2(C)C)[n+]4CC)C(C)(C)c2ccccc21 CHEMBL4279248 COC(=O)c1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3290750 Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl CHEMBL3314540 +O=C(Cn1c(=O)c2ccc(F)cc2[s+]1[O-])Nc1ccccc1 CHEMBL5188498 CCOC(=O)C(=[N+]=[N-])C(=O)CSC#N CHEMBL2004284 COc1ccccc1NS(=O)(=O)c1cc2c(CN=[N+]=[N-])cc(=O)oc2cc1C CHEMBL1087560 +CCN(CC)CCCNc1ccc2c(c1)c1[nH]c3ccccc3c1c[n+]2C CHEMBL5175470 Cc1c(NC(=O)OC(C)C)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1170401 [N-]=[N+]=NC1=CC(=O)c2ccccc2C1=O CHEMBL2022334 [N-]=[N+]=Nc1ccc2c(c1)C(c1ccccc1N=[N+]=[N-])=NCC(=O)N2 CHEMBL171302 @@ -5383,7 +5725,7 @@ C[n+]1cn(CC(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086503 CC(C)=CCC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21 CHEMBL4443174 COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1 CHEMBL1641696 Cc1c2c(cc[n+]1CCO)c1ccc(OCCO)cc1n2CCO CHEMBL3415675 -CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]43)nn1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL3692692 +CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O[C@H]34)nn1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL3692692 N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] CHEMBL2430612 N#Cc1c(N)[n+]([O-])c2cc(N)ccc2[n+]1[O-] CHEMBL51333 [N-]=[N+]=Nc1ccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 CHEMBL526292 @@ -5404,6 +5746,7 @@ CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1 CHEMBL8982 CCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)SC)cc1)[n+]2C CHEMBL321771 O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)cc1 CHEMBL1518658 CCN(CC)[c+]1sc2c(s1)C(c1ccccc1)Oc1ccc(Cl)cc1-2 CHEMBL3814997 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl CHEMBL2234906 CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])Cc1ccccc1 CHEMBL249225 O=C(O)c1cccc(-n2c(/C=C/c3cc[n+]([O-])cc3)nc3ccccc3c2=O)c1 CHEMBL4593182 NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc23)c(F)c1F CHEMBL2333398 @@ -5418,8 +5761,8 @@ COCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C CHEMBL137993 NC1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 CHEMBL518678 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N=[N+]=[N-])ccc12 CHEMBL108666 [N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O CHEMBL1482559 -[C-]#[N+]c1cnc2c(C(=O)Nc3cc(C4CCN(S(C)(=O)=O)CC4)nn3-c3ccc(C)cc3)cnn2c1 CHEMBL3933496 COc1ccc(C(=O)C[n+]2ccn(-c3ccc(CC(C)=O)cc3)c2)cc1 CHEMBL493727 +[C-]#[N+]c1cnc2c(C(=O)Nc3cc(C4CCN(S(C)(=O)=O)CC4)nn3-c3ccc(C)cc3)cnn2c1 CHEMBL3933496 CCCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C CHEMBL343356 Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc(Cl)ccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1097968 CCCCCC1C(=O)N(CC)c2scn[n+]2C1=O CHEMBL345574 @@ -5429,13 +5772,14 @@ CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)N= CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)N4CCCCC4)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL200838 CCSP(=NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270448 COc1c(C)c(C)c2c(c1C)CCC(C)(/C=[N+](\[O-])C1CC1)O2 CHEMBL370940 -CC(=O)N[C@H]1[C@@H](O)O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O CHEMBL1668467 +CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@@H]1O CHEMBL1668467 N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN CHEMBL196178 [N-]=[N+]=Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 CHEMBL2430503 [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1 CHEMBL2057822 CC(C)Oc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430337 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccccc1Cl)c(C)[n+]2[O-] CHEMBL1976006 COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccc(F)cc1 CHEMBL273850 +CC(=O)Nc1ccc(-c2cn(C)c[n+]2C)cc1 CHEMBL4922962 CCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1CC CHEMBL2335316 CCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23 CHEMBL3747926 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL4467273 @@ -5451,7 +5795,9 @@ CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)C2CC(C)=C(C)CC2C1O CHEMBL2003037 COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccccc1C3=O CHEMBL230318 N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL473520 CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21 CHEMBL1448343 +[N-]=[N+]=NCCCSc1c(Cl)cc(C(=O)c2ccc(C(F)(F)F)cc2O)n1-c1c(C(=O)c2ccc(C(F)(F)F)cc2O)[nH]c(Cl)c1Cl CHEMBL5205622 Cc1cc2c(cc1C)[n+](Cc1ccc([N+](=O)[O-])cc1)cn2Cc1c2c(cc3c1OCC3)OCC2 CHEMBL4116219 +[O-][n+]1c(-c2ccc3ccccc3c2)nc2ccccn21 CHEMBL5207468 CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)cc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C CHEMBL4440558 COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccc(Br)cc2)C3)cc1 CHEMBL1388369 CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21 CHEMBL1455957 @@ -5460,20 +5806,25 @@ C[N+]12c3ccccc3O[B-]1(c1ccccc1)Oc1ccccc12 CHEMBL2310997 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCCNCC2)c([N+](=O)[O-])c1 CHEMBL551706 [C-]#[N+]C1=C(c2ccccc2)NC(C(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3703571 CN[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1 CHEMBL1627220 -CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O CHEMBL4076818 +CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(N)nc(Cl)nc21 CHEMBL4076818 Cc1cccc(C(N)=O)c1NC(=O)c1ccc(N=[N+]=[N-])cc1 CHEMBL148772 CC1(C)[N+]([O-])=c2ccc(COc3ccccc3/C=N\NC(N)=S)cc2=[N+]1[O-] CHEMBL3347368 +CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] CHEMBL4878177 Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1 CHEMBL4650775 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(F)c3)cc1)C2 CHEMBL4116729 -CCn1c(C)[n+](CCOC(C)=O)c2cc(Cl)c(Cl)cc21 CHEMBL1421971 Cc1ccc(-n2c(C)cc(/C(O)=C(/C([S-])=Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1 CHEMBL1458210 +CCn1c(C)[n+](CCOC(C)=O)c2cc(Cl)c(Cl)cc21 CHEMBL1421971 CCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338356 +C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)CCCCN)c2oc3ccccc3c21 CHEMBL5180652 Cc1c(-c2ccc(F)cc2)[n+]([O-])c(-c2ccc(F)cc2)c(C)[n+]1[O-] CHEMBL1333259 +CCc1cc2n(Cc3ccc(C(=O)O)cc3)c3ccccc3[n+]2nc1CC CHEMBL4950380 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)NCCCC(=O)O)O2)c(=O)[nH]c1=O CHEMBL352189 [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\C(N)C(=O)O)CP(=O)([O-])O)c(O)c1I CHEMBL331984 [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\C(N)C(=O)O)CP(=O)(O)O)c(O)c1I CHEMBL1206983 +O=c1cc(C[n+]2cn(Cc3ccc4ccccc4c3)c3ccccc32)c2ccc(O)c(O)c2o1 CHEMBL5221319 C=C/[N+]([O-])=N/CCCCCCCC(=O)CCc1ccccc1 CHEMBL4473411 -COC(=O)C([IH2](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1968330 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O CHEMBL5194457 +COC(=O)C(I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1968330 CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1813542 O=c1c2cccnc2[s+]([O-])n1Cc1ccccc1 CHEMBL1965317 CS(=O)(=O)Nc1ccc2ccc3c(cc(-c4ccccc4)c[n+]3[O-])c(=O)c2c1 CHEMBL1803015 @@ -5484,7 +5835,6 @@ C[N+]1=C2C=C(N/C=C/c3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1 CHEMBL541727 [N-]=[N+]=NCCOCn1ccc(N)nc1=O CHEMBL274676 CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-] CHEMBL240783 Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2C(c1ccccc1)c1cc2ccccc2oc1=O CHEMBL4640353 -Cc1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL4300787 C[n+]1c[nH]cc1C[C@H](N)C(=O)O CHEMBL3251670 CC1(C)N(O)C(c2ccc(OCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL444925 COc1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2CC(=O)c2ccc3ccccc3c2)cc1 CHEMBL4078848 @@ -5501,6 +5851,7 @@ CC[n+]1c2ccnc(NCCCNCCCN)c2c(C)c2c3cc(OC)ccc3[nH]c21 CHEMBL247501 CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(c[n+]3[O-])OCn3c-4cc4c(F)cccc43)cc12 CHEMBL3918081 CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3c(o2)=C=C=CC=3)c(O)c1 CHEMBL3828515 CCOC(=O)c1c(C)[n+]([O-])c2ccc(C(=O)OC)cc2[n+]1[O-] CHEMBL2413974 +c1coc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4877832 C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21 CHEMBL1290598 CCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCC)c4ccccc43)cc2)c2ccccc21 CHEMBL2298282 CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CC CHEMBL3091951 @@ -5514,11 +5865,10 @@ CNc1ncnc2c1ncn2[C@@H]1S[C@H](CO)C[C@H]1N=[N+]=[N-] CHEMBL155140 CNc1ncnc2c1ncn2[C@@H]1S[C@H](CO)C[C@@H]1N=[N+]=[N-] CHEMBL80824 CNc1ncnc2c1ncn2[C@@H]1S[C@@H](CO)C[C@@H]1N=[N+]=[N-] CHEMBL158199 Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1cccc(Cl)c1 CHEMBL321355 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl CHEMBL2234906 COc1ccc(C(=O)C[n+]2cnn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1 CHEMBL2409263 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(Cl)cc45)cc3)cc2)cc1 CHEMBL3306641 Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1 CHEMBL1356901 -N=[S+]([O-])([C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O CHEMBL1627235 +N=[S+]([O-])([C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O CHEMBL1627235 N=[S+]([O-])([C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O CHEMBL1627287 N=[S+]([O-])(C(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O CHEMBL1627284 CCOP(=Nc1ccc(N(C)C)cc1)(OCC)OCC CHEMBL2005759 @@ -5535,6 +5885,8 @@ O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Cl)cc1 CHEMBL3248134 Cc1c2cc[n+](CCNC(=O)CC3(C)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL1628178 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(C(F)(F)F)cc1 CHEMBL3086824 CCc1cc2c(C(=O)Nc3cc[n+]([O-])cc3OC)cnc(OC)c2o1 CHEMBL147471 +CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1 CHEMBL3648329 +CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CC2)n1 CHEMBL4281973 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCC(=O)[O-] CHEMBL3559453 [O-][n+]1nn(-c2ccccc2)c(CO)c1Cl CHEMBL2071021 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(F)cc1 CHEMBL2335343 @@ -5544,12 +5896,13 @@ CCCCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1 CHEMBL1813553 COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1 CHEMBL4468223 [O-][n+]1ccc(O)c(O)c1-c1c(O)c(O)cc[n+]1[O-] CHEMBL2152646 COc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12 CHEMBL4442363 +COc1ccc([N+]2=C3CCCCN3C[C@]2(O)c2ccc(C)cc2)cc1 CHEMBL4963261 CC(=O)OCC1OC(N=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O CHEMBL1994210 C=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1 CHEMBL1575800 [N-]=[N+]=NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 CHEMBL4282449 CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1 CHEMBL1470496 NC(=O)c1c(NC(=O)c2nnn[n-]2)cccc1N1CCCCC1 CHEMBL351280 -CCOC(=O)C[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]1O[Si](C)(C)C(C)(C)C CHEMBL1076313 +CCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O[C@@H]1CN=[N+]=[N-] CHEMBL1076313 CCOc1ccc(/C([O-])=C2\C(=O)CN(C(C)C)C2=O)cc1 CHEMBL2253114 C[n+]1cn(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21 CHEMBL1998917 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1 CHEMBL1945455 @@ -5575,6 +5928,7 @@ O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccccc1 CHEMBL4790342 Cc1c(C)[n+](=O)c(C)c(C)n1[O-] CHEMBL1873824 N#[N+]c1cccc(C(=O)[O-])c1 CHEMBL71197 CCCN(CCC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1 CHEMBL1880454 +CCCC[n+]1c(C)c2cccn2c2ccccc21 CHEMBL4863246 C/C(=N\N=C(/S)N1CCC(C)CC1)c1cccc[n+]1[O-] CHEMBL171550 CC(C)=CC[n+]1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1N CHEMBL1164377 C[n+]1ccc2c([nH]c3ccccc32)c1-c1c[nH]c2ccccc12 CHEMBL4593355 @@ -5586,9 +5940,10 @@ C[n+]1c2ccc(F)cc2cc2[nH]c3ccc(Br)cc3c21 CHEMBL189923 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C CHEMBL2096891 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(/C)CCC=C(C)C)cn2C CHEMBL396316 C[n+]1ccn(CCBr)c1/C=N/O CHEMBL1183151 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7cccc(Br)c7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4470257 -COc1cc([C@@H]2c3cc4c(cc3[C@@H](N=[N+]=[N-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O CHEMBL310810 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7cccc(Br)c7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4470257 +COc1cc([C@@H]2c3cc4c(cc3[C@@H](N=[N+]=[N-])[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O CHEMBL310810 COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1 CHEMBL1719424 +COc1cc(O)c2cc(O)c(-c3cc(OC)c(O)c(OC)c3)[o+]c2c1 CHEMBL5204515 O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL308198 [N-]=[N+]=Nc1cc(O)c(C(=O)NCCNC(=O)CN2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)cc1I CHEMBL540878 COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C)c(C)[n+]2[O-] CHEMBL1990320 @@ -5598,11 +5953,11 @@ CC(=O)C[n+]1ccn(-c2ccccc2)c1 CHEMBL308314 CN(CCc1ccccn1)c1nc(=[N+](C)C)ss1 CHEMBL1966309 CN(C)CCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL140713 C[n+]1ccn(CCC(C)(C)C)c1/C=N/O CHEMBL3126013 -CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(OC)ccc2[n+]1C CHEMBL379565 Cn1c2n/c(=N\c3ccc(Cl)cc3)[n+]3ccc4ccccc4c3c-2c([O-])n1-c1ccccc1 CHEMBL1981866 +CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(OC)ccc2[n+]1C CHEMBL379565 CCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O CHEMBL305560 -c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1 CHEMBL4458939 Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 CHEMBL1213250 +c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1 CHEMBL4458939 [O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21 CHEMBL214158 [O-][n+]1c2c([n+]([O-])c3ccccc31)CCCCCCCCCC2 CHEMBL1977477 C[n+]1ccn(CC(O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1 CHEMBL159799 @@ -5610,6 +5965,7 @@ Cn1cc[n+](CC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 CHEMBL2375942 CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])cc[n+]2[O-] CHEMBL57124 O=C([N-]S(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)[O-])nc1 CHEMBL1744252 COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(C(F)(F)F)cc3[n+]2[O-])cc1 CHEMBL1091200 +CCc1c(C)nn2c(c1C)c(-c1ccccc1)[n+]1c(C)c(CC)c(C)nc21 CHEMBL4902406 [C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1F CHEMBL3692703 C[C@@H](N=[N+]=[N-])[C@](O)(Cn1cncn1)c1ccc(F)cc1F CHEMBL4177006 COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCCl)n1 CHEMBL4584431 @@ -5629,10 +5985,12 @@ CN(C)/N=N/c1ccc(C(=O)N=[N+]=[N-])cc1 CHEMBL3247096 [N-]=[N+]=N[C@@H]1CCN(C(=O)c2ccccc2Nc2ccncc2)C1 CHEMBL3925637 COc1ccc(NC(=O)N=[S+](N)([O-])c2ccc(C)cc2)cc1 CHEMBL1627221 Cc1cc(-c2c(/[N+]([O-])=N/C#N)c(C)nn2C)no1 CHEMBL1779315 +COc1ccc([N+]2=C3CCCC(c4ccccc4)N3CC2(O)c2ccccc2)cc1 CHEMBL4970425 [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 CHEMBL426774 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C(=O)O)cc1 CHEMBL515518 Brc1c2c(c(Br)c3nsnc13)N=S=N2 CHEMBL1994035 COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)cc3)CCCC2)cc1 CHEMBL217313 +O=[N+]([O-])c1ccc([N+]2=C(c3ccccc3)C=C(C(Cl)(Cl)Cl)O[B-]2(F)F)cc1 CHEMBL5196921 CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1 CHEMBL309542 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(OC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1917524 CN(c1ccccc1)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccccc4)cc3)cc2)cc1 CHEMBL1181710 @@ -5645,6 +6003,7 @@ c1ccc2c(c1)c1cc[n+]2CCCCCC[n+]2ccc(c3ccccc32)NCCCCCN1 CHEMBL184858 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])NC(C)C CHEMBL2431796 C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(Br)cc21 CHEMBL322793 [C-]#[N+]c1ccccc1/C=C/c1ccccc1F CHEMBL3612377 +CC(C)CC1=CC(/C=C/C=C/c2ccc(N(C)C)cc2)=[O+][B-](F)(F)O1 CHEMBL5170091 CCOc1ccc2c(c1)[n+]([O-])c(-c1ccc(Br)cc1)c(N)[n+]2[O-] CHEMBL1987508 CC1(C)[N+]([O-])=c2ccc(F)cc2=[N+]1[O-] CHEMBL4538422 CN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1 CHEMBL3828839 @@ -5658,25 +6017,25 @@ CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[se+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1 CHEMBL356183 [N-]=[N+]=NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 CHEMBL3758424 CS(C)=C(C(=O)CCc1ccccc1)C(=O)Cc1ccccc1 CHEMBL521359 Cc1ccc2c(c1C)N(S(=O)(=O)C1=NC(C(C)(C)C)C=[S+]1)Cc1ccc(C(F)(F)F)nc1N2 CHEMBL2179479 -CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(F)cc1 CHEMBL4300272 CC[n+]1c(C)cc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc(C)[n+](CC)c(N)n5)cc4)cc3)cc2)nc1N CHEMBL3230728 +CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(F)cc1 CHEMBL4300272 CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(/C=C/c2ccccc2)[n+]3C)cc1 CHEMBL2008642 Cc1cnc(NC(=O)C2=C(O)c3ccccc3[S+](=O)([O-])N2C)s1 CHEMBL1741042 CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1 CHEMBL81328 CCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1 CHEMBL223211 COc1ccc2c(c1)[n-]c1c3ccccc3[s+]cc21 CHEMBL2297159 -N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1 CHEMBL4643205 CCOC(=O)c1c(NC(=O)/C(=C(\[S-])Nc2cc(C)cc(C)c2)[n+]2ccccc2)sc(C(=O)N(C)C)c1C CHEMBL1352277 +N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1 CHEMBL4643205 C=CCO[C@@H]1[C@@H]2c3ccccc3N(C(C)=O)[C@H](c3cccc(Br)c3)[C@@H]2C[C@H]1N=[N+]=[N-] CHEMBL4217223 O=c1c2c([s+]([O-])n1-c1cc(OC3CCCC3)c(Cl)cc1F)CCCC2 CHEMBL2272610 CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Br)cc1)[n+]1ccc(N(C)C)cc1 CHEMBL2435006 Nc1cc2[n+](c3cccc(Cl)c13)CCc1c-2[nH]c2ccccc12 CHEMBL172956 COc1cccc(C=O)c1[O-] CHEMBL1965284 -[C-]#[N+][C@@]1(C)[C@H]2CC[C@H]3[C@@H]4[C@@H]2[C@@H](C[C@H](C)[C@H]4CC[C@]3(C)N=C=O)C[C@H]1C CHEMBL354320 +[C-]#[N+][C@]1(C)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(N=C=O)[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL354320 C=C(CN=[N+]=[N-])[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 CHEMBL4163640 CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccn1-c1ccccc1 CHEMBL2094628 -COc1ccc(CCNC(=O)c2c(S)n(-c3ccc(C)cc3)c3cccc[n+]23)cc1 CHEMBL4574273 COc1ccc(CCNC(=O)c2c([S-])n(-c3ccc(C)cc3)c3cccc[n+]23)cc1 CHEMBL1459108 +COc1ccc(CCNC(=O)c2c(S)n(-c3ccc(C)cc3)c3cccc[n+]23)cc1 CHEMBL4574273 BP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])OP(=O)(O)OP(=O)(O)O CHEMBL224851 CCCN1CC(=O)Nc2ccc(N=[N+]=[N-])cc2C1c1ccccc1 CHEMBL4647546 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640897 @@ -5724,7 +6083,9 @@ CC(C)(C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1O CHEMBL174155 O=C(O)c1cc(=O)c2c([nH]1)c(Br)cc1c2c2ccccc2[s+]1[O-] CHEMBL3245559 C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6OCc3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)OC4(C(=O)O5)[C@@]12O CHEMBL339997 [C-]#[N+][C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1 CHEMBL3702937 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C CHEMBL5084887 COc1ccc(N2CC(c3ccc([N+](=O)[O-])cc3)=[N+]([O-])C2c2ccc(N(C)C)cc2)cc1 CHEMBL247941 +Cc1cc(C)c(C[n+]2cn(CCCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(C)c1 CHEMBL5182209 COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccc(C)cc1 CHEMBL266159 Nc1[nH]nc2nnc(-c3ccco3)c(-c3ccco3)c12 CHEMBL197419 c1ccc(Cn2c3ccccc3[n+]3nc4c(c(-c5ccccc5)c23)-c2cccc3cccc-4c23)cc1 CHEMBL106436 @@ -5738,20 +6099,22 @@ NC(=O)C[n+]1c2n(c3ccccc31)CC(O)CS2 CHEMBL1549936 Cc1cccc(C[n+]2ccn(CCC(C(N)=O)(c3ccccc3)c3ccccc3)c2C)c1 CHEMBL103906 CCN(CC)C(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1541667 COc1cc([Se](=O)(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC CHEMBL4787705 +COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2Cc2ccccc2)c1 CHEMBL4919435 CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1 CHEMBL1198329 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 CHEMBL1085157 CCCCCCN1/C(=C/C2=C(NC)/C(=C\c3ccc4ccccc4[n+]3CCCCCC)C2=O)Sc2ccccc21 CHEMBL4116793 FC(F)(F)c1ccc(C[N+]2=CN3CCCCC3C2)cc1 CHEMBL1797150 CCCCCCCCCCCCCCCC(=O)C=[N+]=[N-] CHEMBL1952292 -[C-]#[N+]c1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)c1 CHEMBL3663698 CN(C)/[N+]([O-])=N/Oc1cc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL202300 +[C-]#[N+]c1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)c1 CHEMBL3663698 CS(=O)(=NC#N)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 CHEMBL3667313 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CC[C@H](O)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL3906167 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](C=C(C)C)[C@@H]3C(C)=CC[C@H]1[C@H]32 CHEMBL355552 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@H](C=C(C)C)C[C@@H]2C CHEMBL355552 O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL400832 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(F)cc2)c2ccccn12 CHEMBL3218705 CCOC(=O)C1=C(c2ccccc2)c2ccc(OC/C=C/c3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL400955 [N-]=[N+]=Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL512582 +CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](N=[N+]=[N-])[C@H]1O CHEMBL5093366 COc1cccc(/C=N/[N-]C(N)=O)c1[O-] CHEMBL2310943 CCCCCCCCCNc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4651119 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 CHEMBL287774 @@ -5761,9 +6124,9 @@ CCOC(=O)c1ccc2c(c1)[n+](CC)c(/C=C/N(C)c1ccccc1)n2CC CHEMBL1351435 [N-]=[N+]=Nc1ccc(C[C@@H](CO)Nc2nc(Oc3ccc4c(c3)CCC4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1 CHEMBL265685 c1ccc(COc2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccccc3)cc2)cc1 CHEMBL1185255 [C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(CC)n2)cc1 CHEMBL3663704 -C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)[C@H](O[C@H](C)CCCCCCN=[N+]=[N-])O[C@H]2C)[C@H](O)C[C@H]1O CHEMBL556126 -Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1 CHEMBL2079793 +C[C@H](CCCCCCN=[N+]=[N-])O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)C[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O CHEMBL556126 CC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)c(N)c4)cc3)cc2N)cc1 CHEMBL3230709 +Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1 CHEMBL2079793 Nc1n[n+]([O-])c2c(C(F)(F)F)cccc2[n+]1[O-] CHEMBL52738 C[n+]1ccn(CCCCCCCCCCCCn2cc[n+](C)c2)c1 CHEMBL1923940 O=S(=O)([O-])CCC[n+]1c(/C=C\Nc2ccccc2)oc2ccc(-c3ccccc3)cc21 CHEMBL1328361 @@ -5777,6 +6140,7 @@ CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1cccc[n+]1CCO CHEMBL369196 [N-]=[N+]=NCC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O CHEMBL1817947 [C-]#[N+]C1=C2COCCN2C(C)=C(C#N)[C@H]1c1cc2c(N)nccc2o1 CHEMBL3680046 COc1cccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)c1 CHEMBL1548783 +Cc1cc(NCc2ccc(F)cc2)c2cc(OCCCCCCN=[N+]=[N-])ccc2n1 CHEMBL5087382 O=C(O)c1ccc(/N=[N+](/[O-])c2ccccc2Sc2ccccc2C(=O)O)cc1Sc1ccccc1O CHEMBL3133553 [O-][n+]1nc2c(Br)cnn2c2cc(Cl)ccc21 CHEMBL229847 [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)c(C(F)(F)F)c1 CHEMBL3911847 @@ -5792,16 +6156,16 @@ CCC(CC)Oc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCc3ccccc3)c2c1 CHEMBL2314902 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4csc(/C([O-])=N/C#N)n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3884631 CC1(C)OC(C)(C)c2c1nnc(-c1ccc([N+](=O)[O-])cc1)[n+]2[O-] CHEMBL148012 [N-]=[N+]=Nc1nc(NCc2ccccc2)c2ccccc2n1 CHEMBL4079415 +C=Cc1ccc(C[n+]2ccn(Cc3ccccc3)c2C)cc1 CHEMBL5222924 CCCC[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5ccc[n+](CCCC)c5c4)cc3)ccc21 CHEMBL3306591 C[n+]1c2ccccc2cc2[nH]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c21 CHEMBL468776 Cc1ccc2c(c1)[n+]([O-])c(NCCNCn1ccc(C#N)c1)n[n+]2[O-] CHEMBL239532 [N-]=[N+]=NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1 CHEMBL4747123 -[N-]=[N+]=Nc1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I CHEMBL3084932 +[N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I CHEMBL3084932 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4526232 Cc1c2c[n+](CCOCCNC(=O)N(C)N=O)ccc2c(C)c2c1c1cc(O)ccc1n2C CHEMBL3290752 [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O CHEMBL609433 COC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL1632291 -C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1 CHEMBL2373103 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL2430608 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCO)c1=O CHEMBL2003802 [O-][n+]1ccc(NO)c2cc(C3CCCCC3)ccc21 CHEMBL3244942 @@ -5814,9 +6178,10 @@ Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1cccs1)c(C#N)[n+]2[O-] CHEMBL2430630 [N-]=[N+]=NCC[C@@H]1OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[n+](cnc32)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O CHEMBL1790053 CCN(CC)c1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1 CHEMBL567737 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O CHEMBL176959 +[N-]=[N+]=NCCOCCOCCOCCOCCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 CHEMBL4866798 O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)cc4)CC3)c(F)cc2c1=O CHEMBL502875 C[n+]1c2ccccc2c(Nc2ccc(N)cc2)c2ccccc21 CHEMBL110293 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@H](C)[C@@](C)(N=C=O)[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL169156 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H]4[C@H](C[C@@H](C)[C@@](C)(N=C=O)[C@H]4CC[C@@H]31)C[C@@H]2C CHEMBL169156 CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392154 Cc1c(C)c2c(c(C)c1O)CCC(C)(/C=[N+](\[O-])C1CC1)O2 CHEMBL192437 N#C[N-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C#N)cc21 CHEMBL97947 @@ -5826,7 +6191,7 @@ CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1 CHEMBL581203 CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc21 CHEMBL23682 COc1ccc2c(c1)C(=O)C(c1ccc(N(C)C)cc1)=[N+]2[O-] CHEMBL3314071 CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+]#N)c1 CHEMBL57222 -CN1[C@H]2CC[C@@H]1C/C(=N\Nc1nc(-c3ccc(N=[N+]=[N-])cc3)cs1)C2 CHEMBL4453112 +CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(N=[N+]=[N-])cc3)cs1)C2 CHEMBL4453112 CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CSC12)c1cnc(N)s1)C(=O)O CHEMBL3559546 [O-][n+]1nc2c(I)cnn2c2cc(Cl)ccc21 CHEMBL2181571 [N-]=[N+]=Nc1ccc(-c2nsc(=O)o2)cc1 CHEMBL3259884 @@ -5836,27 +6201,26 @@ O=P(N=P(SCc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270455 Cc1cn(C(CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O CHEMBL165136 C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCCCC2)c2ccccc21 CHEMBL4576318 Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C CHEMBL102597 -c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCSCCN1 CHEMBL2391688 O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=Nc2ccccc2F)[n+]2ccccc2)cc1 CHEMBL1485650 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCSCCN1 CHEMBL2391688 Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)ccc[n+]1COP(=O)([O-])O CHEMBL4297591 c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCN1 CHEMBL185106 C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N=[N+]=[N-])nc21 CHEMBL1911741 [N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](OCc2ccccc2)CCC1=O CHEMBL1523942 CC(=O)Nc1cc2cc(c1OC(C)=O)Oc1ccc(cc1)CCc1cccc(OC(C)=O)c1-c1ccc(cc1OC(C)=O)CC2 CHEMBL4284222 -Fc1cccc2c1-c1cccc(Cl)c1[I+]2 CHEMBL4300594 C#CC[n+]1c(C#C[Si](C)(C)C)sc2ccccc21 CHEMBL101821 CN(CCc1c[nH]cn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3885114 C/C(=N\N=C(/S)N1CCCCC1C)c1cccc[n+]1[O-] CHEMBL354787 -C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1 CHEMBL2373168 COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1 CHEMBL4535810 [N-]=[N+]=NCCc1ccccc1[N+](=O)[O-] CHEMBL3236164 -CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 CHEMBL3560353 -CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 CHEMBL3560138 +CN(C)CC(=O)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 CHEMBL3560353 +CN(C)CC(=O)N1C[C@@H]2N[C@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 CHEMBL3560138 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccccc1)c(C)[n+]2[O-] CHEMBL2413960 COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL368110 CN1C(=O)n2c(nc3ccccc32)C(N=[N+]=[N-])(N=[N+]=[N-])C1=O CHEMBL1974605 CN(C)c1ccc(/C=C/C2=[O+][B-](F)(F)Oc3cc(/C=C/c4ccc(N(C)C)cc4)oc(=O)c32)cc1 CHEMBL491024 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21 CHEMBL4640425 +[O-][n+]1c(-c2ccc(Br)cc2)nc2ccccn21 CHEMBL5172858 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1 CHEMBL472128 CC1CC(=O)Nc2c(CCN3CCN(c4n[s+]([O-])c5ccccc45)CC3)cc(F)cc21 CHEMBL425208 [C-]#[N+]c1cccc(/C=C/c2ccccn2)c1 CHEMBL3612387 @@ -5865,6 +6229,7 @@ Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C CHEMBL1944955 Cc1ccc(C[n+]2ccn(CCC(C(N)=O)(c3ccccc3)c3ccccc3)c2C)cc1 CHEMBL101640 CC(C)(C)c1cc(-c2ccc(C(=O)O)s2)cc(C(C)(C)C)[te+]1 CHEMBL2087764 CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 CHEMBL3319597 +C[n+]1ccc2c(c1)c1ccccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21 CHEMBL4870561 Nc1cc[n+]([O-])cc1CCc1ccccc1 CHEMBL1886710 CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)cc2)cc1 CHEMBL189761 [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-] CHEMBL2181943 @@ -5881,7 +6246,7 @@ CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1c(Cl)cccc1Cl CHEMBL4300094 CCCCCCCC[n+]1c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cn2cccnc21 CHEMBL1739693 Nc1cc[n+](CCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL333961 CCCCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4559067 -CON([C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1)[C@@H]1O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O CHEMBL3740116 +CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O CHEMBL3740116 Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928562 COc1cc(C)cc2c1c[n+]1n2CCCC1 CHEMBL3344050 O=S(=O)([C-]([I+]c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL1988693 @@ -5894,10 +6259,10 @@ Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN3CCCCCC3)c1-c1ccc(cc1O)CC2 CHEMBL4291127 CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1 CHEMBL451066 CC(C)N(C(=O)OC(C)(C)C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL1957399 N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1 CHEMBL3357960 -O=C1c2ccccc2-c2ccc(/N=[N+](\[O-])c3ccc4c(c3)C(=O)c3ccccc3-4)cc21 CHEMBL1361902 O=C1c2ccccc2-c2ccc(/N=[N+](/[O-])c3ccc4c(c3)C(=O)c3ccccc3-4)cc21 CHEMBL1989264 +O=C1c2ccccc2-c2ccc(/N=[N+](\[O-])c3ccc4c(c3)C(=O)c3ccccc3-4)cc21 CHEMBL1361902 CN(C)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 CHEMBL2153354 -C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[P+]([O-])(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O CHEMBL3246663 +C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[P+]([O-])(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O CHEMBL3246663 CCc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CC(CCO)C3 CHEMBL483375 C[n+]1c2ccccc2c(Cl)c2[nH]c3cc(Cl)ccc3c21 CHEMBL108661 CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1 CHEMBL192558 @@ -5908,8 +6273,8 @@ Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCCNc1ccnc3cc(Cl)ccc13)c(C)[n+]2[O-] CHEMBL4282424 COc1ccc2c(c1)[n+]([O-])c1c3ccccc3ccc1[n+]2[O-] CHEMBL1165474 O=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Nc1ccc(Cc2nn[n-]n2)cc1 CHEMBL2079776 COC(=O)c1ccc(Cn2c3ccccc3[n+]3nc(C)c(C)cc23)cc1 CHEMBL419548 -Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O CHEMBL123912 Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@@H]2O)c(=O)[nH]c1=O CHEMBL2112588 +Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O CHEMBL123912 [O-][n+]1c2c(nn1-c1ccccc1Cl)-c1nonc1CC2 CHEMBL1423549 CN1/C(=C/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)[o+]2)C(C)(C)c2ccccc21 CHEMBL4448279 COc1ccc(NC(=O)Nc2c(C)[n+]([O-])c3ccc(Cl)cc3[n+]2[O-])cc1 CHEMBL1171616 @@ -5917,6 +6282,7 @@ CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCOCc2ccccc2)cc1 CHEMBL1945459 Cc1c(CCCl)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c(nc3ccccc32)c1C#N CHEMBL1981437 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CC3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL3581779 Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)c(F)c3)n2)[n+](C)c1 CHEMBL4111246 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5204993 CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C CHEMBL3183019 CN(C)CCOc1ccc(/C(=C(/CCCN=[N+]=[N-])c2ccccc2)c2ccc(O)cc2)cc1 CHEMBL202615 O=C(Nc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 CHEMBL170887 @@ -5930,6 +6296,7 @@ CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN=[N+]=[N-] CHEMBL1086249 NC(=O)c1ccc(Cn2c(C(=O)c3cc(Cl)c(N)c(Cl)c3)c3ccccc3[n+]2[O-])cc1 CHEMBL1457115 C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL147517 CC(C)(C)P(=NC(=O)c1ccccc1F)(N1CCOCC1)N1CCOCC1 CHEMBL1875990 +[N-]=[N+]=Nc1nc2c(N)[n+]3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL5179786 CCN(CC)c1ccc2nc3ccc(/N=N/c4c(O)ccc5ccccc45)cc3[n+](-c3ccccc3)c2c1 CHEMBL1998605 CCc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CC(CCN1CCOCC1)C3 CHEMBL443731 C=CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O CHEMBL290470 @@ -5939,6 +6306,7 @@ COC(=O)/C=C/C1=C(C)C2=Cc3c(C)c(/C=C/C(=O)OC)c(C)n3[B-](F)(F)[N+]2=C1C CHEMBL1092 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C1CCOCC1 CHEMBL3962558 COc1ccc(-[n+]2noc([O-])c2CNc2ccc(Br)cc2)cc1 CHEMBL2296250 Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1 CHEMBL2164403 +COc1nc(-c2ccccc2)cc2c1[n+](Cc1ccccc1)c1ccc(-c3cc[n+](Cc4ccccc4)cc3)cn21 CHEMBL4858287 CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1807205 [N-]=[N+]=NC[C@@H]1NC[C@@H](O)[C@H]1O CHEMBL4212976 [N-]=[N+]=NC[C@H]1NC[C@@H](O)[C@H]1O CHEMBL4216741 @@ -5950,10 +6318,11 @@ CCOC(=O)c1cnn2c1n[n+]([O-])c1cc(C(F)(F)F)ccc12 CHEMBL1277763 CN(C)c1ccc2nccc(Nc3ccc(NC(=O)c4cccc(Nc5cc[n+](C)cc5)c4)cc3)c2c1 CHEMBL2385837 CCN(CC)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828333 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1 CHEMBL3306584 +c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccc(-c4ccc(-[n+]5nc(-c6ccccc6)nn5-c5ccccc5)cc4)cc3)n2)cc1 CHEMBL1183691 CCn1c(=O)/c(=C/C=C2\Sc3cccc(F)c3N2C)s/c1=C\c1sc2ccccc2[n+]1C CHEMBL4650654 O=c1oc2ccc(Cl)cc2cc1-c1cn2nc(-c3c([O-])[o+]nn3-c3ccc(Cl)cc3)sc2n1 CHEMBL2297929 C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21 CHEMBL4640985 -c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccc(-c4ccc(-[n+]5nc(-c6ccccc6)nn5-c5ccccc5)cc4)cc3)n2)cc1 CHEMBL1183691 +Cc1cccc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)c1 CHEMBL5186522 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL225237 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL1160976 C[n+]1ccc2c3ccccc3n(-n3c4ccccc4c4cc[n+](C)cc43)c2c1 CHEMBL4301360 @@ -5979,9 +6348,9 @@ Cc1ccc([N+]2=C3CCCCN3C(O)(c3cccs3)C2)cc1 CHEMBL1709340 [N-]=[N+]=N[C@@H]1C[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL2114049 [N-]=[N+]=N[C@H]1C[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 CHEMBL2115117 CCc1c(C)c([N+](=O)[O-])c2ccccc2[n+]1[O-] CHEMBL3244938 -C[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 CHEMBL514907 -C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](N=[N+]=[N-])O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 CHEMBL458211 -C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N=[N+]=[N-])O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 CHEMBL458212 +C[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 CHEMBL514907 +C[C@H]1[C@@H](N=[N+]=[N-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 CHEMBL458211 +C[C@H]1[C@H](N=[N+]=[N-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 CHEMBL458212 CC(=O)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 CHEMBL259261 COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 CHEMBL1092345 Cc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1085759 @@ -6026,12 +6395,13 @@ C#C[C@]1(O)CCC2C3CC[C@H]4Cc5c(c[nH][n+]5S(C)(=O)=O)C[C@]4(C)C3CC[C@@]21C CHEMBL2 Cc1cn(C2CC(N=[N+]=[N-])C([C@@H](O)CO)O2)c(=O)[nH]c1=O CHEMBL103724 Cc1cn(C2CC(N=[N+]=[N-])C([C@H](O)CO)O2)c(=O)[nH]c1=O CHEMBL102378 C=CCN[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627224 +C[n+]1c2ccccc2c(Nc2ccc(Cl)cc2Cl)c2ccccc21 CHEMBL4870688 O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CC1 CHEMBL1814218 [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O CHEMBL1672572 [C-]#[N+]c1cccc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)c1 CHEMBL3646230 Cc1cccc2c1n(C)c1nc(-c3ccccc3)nc(=O)c-1[n+]2[O-] CHEMBL388578 Cn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 CHEMBL1939852 -Cc1cccc2c1-c1cccc(Cl)c1[I+]2 CHEMBL4301473 +Oc1cc2c(cc1O)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373170 CC(=O)N[C@@H](CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1 CHEMBL2035197 CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNc1ccccc1 CHEMBL2325809 C#CCC(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL359312 @@ -6050,13 +6420,14 @@ COc1ccc2[nH]c3c(c(C)c4c(O)nccc4[n+]3C)c2c1 CHEMBL247500 Cc1c(C)[n+]([O-])c2c(O)cccc2[n+]1[O-] CHEMBL4785778 O=P1([O-])OC[C@H]2OC([C@H](O)[C@@H]2O)[n+]2ccn3cnc4c(ncn4C4O[C@H](COP(=O)(O)O1)[C@@H](O)[C@H]4O)c32 CHEMBL612160 O=C(C[n+]1ccn(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)c1cccs1 CHEMBL1491721 +CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)[nH]c2ccc(N=[N+]=[N-])cc2c1=O CHEMBL5173794 COc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2 CHEMBL474806 COCCOCn1cc[n+](C)c1/C=N/O CHEMBL29823 N#CC(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425327 CC1(C)N(O)C(c2ccco2)=[N+]([O-])C1(C)C CHEMBL521676 Cc1c(C(=O)C/C(=N/NC(=O)C[N+](C)(C)C)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1991197 -c1ccc(Cn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1 CHEMBL2402399 C1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1 CHEMBL1778426 +c1ccc(Cn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1 CHEMBL2402399 [O-]c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 CHEMBL1485006 Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12 CHEMBL3747035 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(N)(=O)O)O2)c(=O)[nH]c1=O CHEMBL390131 @@ -6084,28 +6455,34 @@ CN(C)c1cc[n+](Cc2cc(C[n+]3ccc(N(C)C)cc3)cc(C[n+]3ccc(N(C)C)cc3)c2)cc1 CHEMBL1771 [N-]=[N+]=Nc1cccc(C(=O)N[C@H]2CCOC2=O)c1 CHEMBL3403867 O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1 CHEMBL1388274 CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(F)cc4)on3)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3589338 +CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nn[nH]n4)c(N4CCC[C@H](OC(N)=O)C4)nc3c2)n1 CHEMBL84858 +CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1 CHEMBL400639 FC(F)(F)c1ccc([B-]2(c3ccc(C(F)(F)F)cc3)[NH2+]CCO2)cc1 CHEMBL2386172 C#CCOc1ccc2c(c1)n1ncc(F)c1n[n+]2[O-] CHEMBL1276047 -CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nn[nH]n4)c(N4CCC[C@H](OC(N)=O)C4)nc3c2)n1 CHEMBL84858 Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2CN=[N+]=[N-])cc1 CHEMBL2058507 -CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1 CHEMBL400639 CCCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2cccc21 CHEMBL1391349 [C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)C2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)C1[C@H]23 CHEMBL2375079 [C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23 CHEMBL522749 +C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1 CHEMBL5079927 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(Cl)C(N=[N+]=[N-])C(C)O1 CHEMBL310208 COC(=O)[C@H](CC(C)C)[NH2+][B-]12CC3CC(CC(C3)C1)C2 CHEMBL1169448 C[n+]1ccn(CCN2CCCCC2)c1/C=N/O CHEMBL1237199 +[N-]=[N+]=NCc1ccc2c3c(ccc2c1)N(c1cccc(-c2noc(=S)[nH]2)c1)C(=O)CC(=O)N3 CHEMBL5196647 +CCCCCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4861715 CC(C)NC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-] CHEMBL252490 -CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1533046 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL456318 +CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1533046 CN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL1395938 Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+](C)CC2 CHEMBL2221051 Clc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(Cl)ccc32)NCCCCCN1 CHEMBL2391668 CCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCC)cc2)cc(=O)c2ccccc21 CHEMBL2435644 Cc1ccc(Cn2n[n+](C)c3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]5[C@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]54C)[C@@]2(C)C3)cc1 CHEMBL4762450 Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])cc1 CHEMBL1313767 +CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1 CHEMBL3604469 +Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2cn(C)c3ccccc23)c2ccccc21 CHEMBL4876170 [O-][n+]1nc2c(Br)cnn2c2ccc(C(F)(F)F)cc21 CHEMBL1276114 [C-]#[N+]C1=C(C)Nc2onc(C)c2C1c1ccc2[nH]nc(C)c2c1 CHEMBL3678508 +CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3cncn3)c(F)cc2[n+]1[O-] CHEMBL4846128 [N-]=[N+]=NCC(=O)Nc1ccc(F)cc1 CHEMBL3236186 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 CHEMBL64625 CNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1 CHEMBL1830928 @@ -6124,14 +6501,14 @@ COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)cc1 CHEMBL2297399 CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2NCc2ccc3c(c2)OCO3)c1O CHEMBL253104 Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCC#N CHEMBL3415672 CC[N+](CC)=c1ccc2nc3c(cc(NCCC(=O)OC)c4ccccc43)oc-2c1 CHEMBL259046 -COCCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL177614 CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] CHEMBL1807210 +COCCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL177614 [N-]=[N+]=NCCN1CCOCC1 CHEMBL3236146 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cccc(C(N)=O)c2)c1 CHEMBL1626909 CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CCC1CCCCC1)C(=O)[C@@]1(C)CO1 CHEMBL4471150 CCCC[n+]1ccc(/C=C/c2ncc[nH]2)cc1 CHEMBL37934 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4543693 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4529265 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4543693 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](CC(=O)c7ccccc7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4529265 COc1ccc(-[n+]2noc([O-])c2CNc2ccccc2Cl)cc1 CHEMBL2296253 O=C(O)COc1ccc(-n2nc3ccccc3[n+]2[O-])cc1 CHEMBL3735551 [C-]#[N+]c1ccc(C(=O)N2CC3CNCC3C2)o1 CHEMBL3676966 @@ -6154,9 +6531,12 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[ CCN(CC)CCNc1c(C)nc(C#N)c(N)[n+]1[O-] CHEMBL2130558 CCN1/C(=C/c2sc3ccccc3[n+]2CCO)C=Cc2cc(OC)ccc21 CHEMBL589962 O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2CCCCCC1 CHEMBL1997179 +CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1 CHEMBL4849106 C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN=[N+]=[N-])[C@@H]2CC1 CHEMBL2206426 +[N-]=[N+]=NCCOCCOCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5081375 O=C(c1cccc2ccccc12)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1774868 CCC1C(=O)N(CC2CCCC2)c2sc3ccccc3[n+]2C1=O CHEMBL351245 +CCc1nc(C2CC2)cc2c1[n+](CC)c1ccccn21 CHEMBL4855556 COC[C@@H](NC(C)=O)C(=O)NCc1ccc(N=[N+]=[N-])cc1 CHEMBL569232 COC[C@H](NC(C)=O)C(=O)NCc1ccc(N=[N+]=[N-])cc1 CHEMBL569488 N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])cc1)NCCCOc1cccc(CN2CCCCC2)c1 CHEMBL71908 @@ -6164,8 +6544,8 @@ Cc1ccccc1NC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774799 CC(C)=CCC/C(C)=C\CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OCc3ccccc3)c21 CHEMBL234131 [O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2ccccc21 CHEMBL238472 O=C1NC(=O)c2ccc([N+]3=NN(CCCl)CC3)c3cccc1c23 CHEMBL4115975 -CC(=O)N[n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 CHEMBL2311973 Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])c1 CHEMBL1581964 +CC(=O)N[n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 CHEMBL2311973 Cc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2cccc(F)c2)cc1 CHEMBL3561577 O=[N+]([O-])c1c(Cl)c[n+]([O-])c2ccccc12 CHEMBL3244959 Cc1cc(C)c(-n2cc[n+](CC(=O)c3ccc4ccccc4c3)c2)c(C)c1 CHEMBL522848 @@ -6183,6 +6563,7 @@ COc1ccc2cc3[n+](cc2c1NCCc1ccccn1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915199 CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)[n+]1ccc(N(C)C)cc1 CHEMBL2312492 COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 CHEMBL456890 O=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@]1(O)c3ccccc3N3C(=O)C4(CC4)N2[C@H]31 CHEMBL4101702 +O=C1N[C@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@@]1(O)c3ccccc3N3C(=O)C4(CC4)N2[C@@H]31 CHEMBL5182488 CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1 CHEMBL274374 CCOP(=O)(CC(N)=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL121119 COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1 CHEMBL4437410 @@ -6201,13 +6582,14 @@ Cc1cc2c(cc1C)[n+]([O-])c(Cc1ccccc1)c(C)[n+]2[O-] CHEMBL1774810 CCOc1ccccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL4117226 CNc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL71180 CCCCCNc1c(OC)ccc2c(CC(=O)O)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4116289 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(F)ccc2[n+]1[O-] CHEMBL77827 COC(=O)c1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 CHEMBL1928537 [N-]=[N+]=NC1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O CHEMBL1971028 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccccc2)n1 CHEMBL2253135 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(Cc3ccc(C)cc3)c[n+]12 CHEMBL3426209 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(F)ccc2[n+]1[O-] CHEMBL77827 c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2 CHEMBL125148 CC(=O)c1cc([C@H]2OC[C@@H](N=[N+]=[N-])[C@@H]2Cl)oc1C CHEMBL245374 +Cc1c(C(=O)CC(C)C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4854992 CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c(/C=N/OC)c3ccccc3[n+]([O-])c2-1 CHEMBL419035 CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1 CHEMBL2205791 [N-]=[N+]=NCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 CHEMBL1928025 @@ -6238,6 +6620,7 @@ C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(N=[N+]=[N-])cc1 CHEMBL4539839 CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1 CHEMBL1309976 CC(C)OC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-] CHEMBL3915491 Cc1c(C(=O)CSCCNC(=O)c2ccncc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827721 +CCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](C)c4ccccc34)ccc2c1 CHEMBL5175560 [N-]=[N+]=Nc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c2ccccc12 CHEMBL2002226 N#Cc1c(-c2ccc(N3CCOCC3)cc2)c(C#N)c2n(Cc3ccccc3)c([S-])n[n+]2c1N CHEMBL551835 CCOC(=O)C(=[N+]=[N-])C(=O)C1(C(=O)OCC)CCN(C(=O)c2ccccc2)C1=O CHEMBL1988647 @@ -6259,7 +6642,7 @@ CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(N(CC)CC)cc3)s2)cc1 CHEMBL1592829 Cc1n(CCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1 CHEMBL102749 O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2ccc[n+]3[O-])CC1 CHEMBL570860 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(C34CC5CC(CC(C5)C3)C4)c[n+]12 CHEMBL3426215 -CC(=O)N1c2ccccc2[C@@H]2[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]2O)[C@H]1c1ccc(Cl)cc1 CHEMBL4209551 +CC(=O)N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1c1ccc(Cl)cc1 CHEMBL4209551 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccs2)cc1)C3 CHEMBL64665 C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21 CHEMBL483714 [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c(F)cc1F CHEMBL3980493 @@ -6267,11 +6650,13 @@ N#Cc1c(NCCCN2CCOCC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL142174 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(C)cc3Cl)c[n+]12 CHEMBL3426205 CN(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 CHEMBL1519558 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(I)cc2)cc1)C3 CHEMBL300548 -Cc1cn(C2CC(N=[N+]=[N-])C(CO)S2)c(=O)[nH]c1=O CHEMBL327979 +CCCCCCn1c2c([n+](C3CCC4(CCCCC4)CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4846742 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2Cl)cc1)C3 CHEMBL59955 +Cc1cn(C2CC(N=[N+]=[N-])C(CO)S2)c(=O)[nH]c1=O CHEMBL327979 COc1cccc(-[n+]2c(-c3cccs3)cn3c2CCc2ccccc2-3)c1 CHEMBL1464848 c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 CHEMBL360621 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21 CHEMBL3604555 +Cc1ccc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)cc1 CHEMBL5207033 CC1(C)CC[C@]2(CN=[N+]=[N-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 CHEMBL1914928 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1 CHEMBL1800643 CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3-c3ccc(O)cc3)CSC12)c1cnc(N)s1)C(=O)O CHEMBL3559562 @@ -6283,6 +6668,7 @@ Cc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 CHEMBL1496188 CN(C)c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3sc2c1 CHEMBL2205786 S=C1/C(=N/c2ccccc2)N(c2ccccc2)/C(=N\c2cccc[n+]2Cc2ccccc2)N1c1ccccc1 CHEMBL2008857 Cc1ccc(OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])Oc2ccc(C)nc2)cn1 CHEMBL551370 +CC(C)Cc1ccc(C(C)C(=O)NCCCC[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2)C(=O)O)cc1 CHEMBL5088591 Cc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5cc(Br)ccc5oc4=O)nc3s2)cc1 CHEMBL2297922 CN(C)c1ccc(-c2cc(-c3ccccc3)[s+]c(-c3ccc(N)cc3)c2)cc1 CHEMBL343725 C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C CHEMBL515777 @@ -6292,6 +6678,7 @@ C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCOC(N)=O)CS[C Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCCCC2 CHEMBL1486473 C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1 CHEMBL1095784 CCCCCCCCCCNc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4636444 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)C4CCCCC4)c3c[n+]1CC2 CHEMBL5195744 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 CHEMBL554797 CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] CHEMBL240363 CCCCCCCNc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4633865 @@ -6313,11 +6700,13 @@ COCC(C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2153316 C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(NC4CNC4)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL260985 Cc1cc(Cn2c(-c3cc(=O)c(O)c[nH]3)nn(S(=O)(=O)[N-]C(=O)N3C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)C3=O)c2=O)no1 CHEMBL2016845 [O-][n+]1nc(NCOC2CCCCC2)[n+]([O-])c2ccccc21 CHEMBL1689490 +[N-]=[N+]=Nc1cc(B(O)O)c(F)cc1F CHEMBL5179376 CCOC(=O)C[n+]1c(I)c(I)n(C)c1C CHEMBL2335000 CC(C)(C)[Si](OC[C@H]1C[C@H](N=[N+]=[N-])[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)S1)(c1ccccc1)c1ccccc1 CHEMBL538399 CC(C)(C)[Si](OC[C@H]1C[C@H](N=[N+]=[N-])[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)S1)(c1ccccc1)c1ccccc1 CHEMBL421996 COc1ccc2cc(C(C)C(=O)Oc3cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc3[N+](=O)[O-])ccc2c1 CHEMBL429857 C[n+]1c2ccccc2cc2[nH]c3cccc(Cl)c3c21 CHEMBL1642004 +CC(C)C(=O)NS(=O)(=O)c1cccc2c1N=S=N2 CHEMBL4948204 CCN1C=CC=C/C1=C/c1ccc2cc(C)ccc2[n+]1CC CHEMBL592070 [N-]=[N+]=NCSc1ccccc1 CHEMBL3236189 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4c[nH]c(/C([O-])=N/C#N)c4C)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3883425 @@ -6341,6 +6730,7 @@ O=c1cc[s+]([O-])c2ccccc12 CHEMBL171224 Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12 CHEMBL4761503 CN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3885182 COc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)n[n+]2-c2ccc(Cl)cc2)cc1 CHEMBL403923 +CCCC[S@](=N)(=O)CC[C@@H](N)C(=O)O CHEMBL1413401 [C-]#[N+]c1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1 CHEMBL3657469 COc1ccc(Cn2c(-c3ccc(Br)cc3)c[n+]3ccccc23)cc1 CHEMBL1503342 CCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1 CHEMBL1979030 @@ -6350,7 +6740,7 @@ Cn1c(N)n[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C Clc1ccc(C[N+]2=CN3CCCCC3C2)cc1 CHEMBL1797151 C=CCOC[n+]1ccn(C)c1/C=N/O CHEMBL147175 COc1ccc2[nH]cc(CCN=[N+]=[N-])c2c1 CHEMBL235781 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5c[n+](Cc6ccccc6Br)c6ccccc65)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4562268 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5c[n+](Cc6ccccc6Br)c6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4562268 CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(-c3cc[n+](CC(=O)c4ccc(OC)cc4)cc3)cc12 CHEMBL3121833 CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 CHEMBL1852066 [O-][n+]1nc(NC2CCC2)[n+]([O-])c2ccc(F)cc21 CHEMBL2153324 @@ -6365,17 +6755,17 @@ CCn1c(=O)/c(=C2\Sc3ccc(OC(F)(F)F)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4301573 c1ccc(C[n+]2c[nH]c3ncncc32)cc1 CHEMBL369622 CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1 CHEMBL1478755 Cc1c(/C=[N+](\C)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3244718 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 CHEMBL2234901 [O-][n+]1nc2c(-c3ccoc3)cnn2c2cc(C(F)(F)F)ccc21 CHEMBL1277395 c1ccc2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2n(Cc3ccc4ccccc4c3)cc[n+]21 CHEMBL51800 +COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4161502 C=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)[O-])c(N)n1 CHEMBL50934 COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c([C@H]2Sc3ccccc3N(CCN=[N+]=[N-])C2=O)c1 CHEMBL276471 -COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4161502 Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1F)CCc1ccc-2c(O)c1 CHEMBL3094334 [O-][n+]1nc(NCOCc2ccccc2)[n+]([O-])c2ccccc21 CHEMBL1689492 CC(=O)O[C@]12CC[N@+]3(C)CCCC[C@@H]3[C-]1Nc1ccccc12 CHEMBL1593682 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1occc1C(=O)OC CHEMBL4301737 COC(=O)C(CC(C)C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 CHEMBL162688 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 CHEMBL2234901 [O-][n+]1nc(NC2CCCC2)[n+]([O-])c2ccc(F)cc21 CHEMBL2153325 C/N=c1/ss/c(=N\C(SC)=[N+](C)C)n1C CHEMBL1979124 Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc3c(c2)OCO3)c1=O CHEMBL499207 @@ -6385,6 +6775,7 @@ COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N/NC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c [C-]#[N+]C1C[C@H](C)CC[C@H]1C(C)C CHEMBL308329 [N-]=[N+]=NC1CC(CO)OC1n1ccc(=O)[nH]c1=O CHEMBL3187484 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1 CHEMBL3318409 +[N-]=[N+]=Nc1ccccc1C(=O)N1C(=O)c2ccccc2C(=O)N(C(=O)c2ccccc2N=[N+]=[N-])c2ccccc21 CHEMBL1968612 [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc1F CHEMBL3890676 C[n+]1ccn(COCCS(C)(=O)=O)c1C(N)=O CHEMBL282354 CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](Cc5ccccc5)cc4)cc-3oc2c1 CHEMBL1780234 @@ -6392,9 +6783,11 @@ CCCC1=[N+](CC(C)=O)CCn2c(C)ccc21 CHEMBL1576891 COc1ccc2c(c1)[n+]([O-])nc(N[C@@H]1C[C@H]3CC[C@@H]1C3)[n+]2[O-] CHEMBL2153341 CNc1ncnc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1 CHEMBL1830921 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccccc4N)cc3)C[C@H]12 CHEMBL71341 +CS(=O)(=O)Nc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2 CHEMBL5187986 CC1(C)C(Cc2ccccc2)C(=[N+]2CCCCC2)C=CN1Cc1ccccc1 CHEMBL4751060 O=C(/C=C(\[O-])c1cc(Br)cc(Br)c1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL306021 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]cnc4c3)CS[C@H]12)c1csc(N)n1 CHEMBL303696 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCOCC3)c(F)cc2[n+]1[O-] CHEMBL4853231 COC(=O)Cn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1428459 CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](C)cc3)[C@H]2SC1 CHEMBL139831 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3cccnc3)O2)c(=O)[nH]c1=O CHEMBL3392169 @@ -6403,8 +6796,9 @@ Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCCCO)O2)c(=O)[nH]c1=O CHEMBL321744 Cc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2cccnc2)c1 CHEMBL1463813 CC12CCN(C(=O)Cn3c[n+](Cc4ccc(Br)cc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12 CHEMBL3747796 COc1ccc(CC[n+]2[cH-]/c(=N\C(C)=O)on2)cc1OC CHEMBL3192370 +Cc1ccccc1[N+]1=Cc2c(c3ccccc3n2C)CC1 CHEMBL5194356 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccccc2)n1 CHEMBL69013 -CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)nc1 CHEMBL4113730 +CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)nc1 CHEMBL4113730 Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1-c1ccccc1 CHEMBL2334992 CCN=C([S-])/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1 CHEMBL1611521 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL1091489 @@ -6413,9 +6807,11 @@ O=[N+]([O-])c1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1 CHEMBL1342899 COc1ccc2c(c1)c(CC(=O)OC[C@@H]1CCCN1/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 CHEMBL466862 COC1=C(OC)C(CCn2cnc3c(N)ncnc32)(/[S+]=C/C(NC(C)=O)C(=O)O)OC1=O CHEMBL373701 CCOC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C CHEMBL22422 +C[n+]1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc[n+](C)cc2)C4=O)cc1 CHEMBL5222927 +CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1cc(-c2ccc(Cl)cc2)[n+]2c1CCC2 CHEMBL4932008 COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)cc1 CHEMBL1455877 O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccccc1Cl CHEMBL1392845 -[N-]=[N+]=Nc1ccccc1C(=O)N1C(=O)c2ccccc2C(=O)N(C(=O)c2ccccc2N=[N+]=[N-])c2ccccc21 CHEMBL1968612 +CN1CCCNC(=O)c2cccc(c2)C(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O CHEMBL4865025 CCCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 CHEMBL3409538 CCOC(=O)Cn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O CHEMBL38606 C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCNC(=N)N)cc2)c2ccc(N)cc21 CHEMBL107326 @@ -6423,6 +6819,7 @@ CCCCCCCc1cc2c(=O)n(CCN=[N+]=[N-])cnc2s1 CHEMBL3774550 Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(-c3ccccc3)cc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1 CHEMBL4762568 CCc1c(C(=O)OC)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL174619 CCCCC1(N=[N+]=[N-])C(=O)C2C=CC=C3c4ccccc4N(C1=O)C32 CHEMBL1979637 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4ccc(Cl)cc4)c3c[n+]1CC2 CHEMBL5189145 C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(N)cc21 CHEMBL326026 [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1 CHEMBL1254873 C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](CP(=O)([O-])O)cn1)c1ccc(F)cc1F CHEMBL332062 @@ -6439,6 +6836,7 @@ Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccco1)[n+]2[O-] CHEMBL1209888 COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C CHEMBL1200930 N#Cc1c(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL3331251 O=C1Nc2ccccc2/C1=[N+](\[O-])c1ccccc1 CHEMBL4287418 +COc1cc(N(C)CCN(C)C)c(NC(=O)CCCN=[N+]=[N-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 CHEMBL4852906 [N-]=[N+]=NC(c1ccccc1)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 CHEMBL2142746 C[n+]1ccc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@@H]([N-]C(=O)/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)nc2c1 CHEMBL2079715 [C-]#[N+][C@H]1C[C@@H](CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1 CHEMBL3647912 @@ -6454,8 +6852,8 @@ CN1CCN(c2nc(N)nc3c4cc(Cl)ccc4[s+]([O-])c23)CC1 CHEMBL1914766 [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 CHEMBL17480 Cc1c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL4104709 CCN(CC)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL227383 -Cc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL229166 COc1cccc2sc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)nc12 CHEMBL3706693 +Cc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL229166 CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F CHEMBL277905 Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1 CHEMBL3764874 c1ccc(-c2[nH]c(-c3ccccc3)[n+](CC3CO3)c2-c2ccccc2)cc1 CHEMBL1361193 @@ -6465,14 +6863,15 @@ CN(C)c1cc[n+](CCOCCOCCOCC[n+]2ccc(N(C)C)cc2)cc1 CHEMBL3219747 CCOC(=O)COC(=O)c1c(CC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL360144 C=CC[n+]1c(C)n(N)c2ccccc21 CHEMBL605495 CN(C)c1ccc(C=c2c3ccccc3n3c2c2ccccc2[n+]3C)cc1 CHEMBL1719734 +COc1ccc(/N=C(/[N-]n2c(=O)c(C)nn(C)c2=S)N(c2ccc(OC)cc2)c2n[n+]3c(=O)c(C)nn(C)c3s2)cc1 CHEMBL1969428 Cc1ccc(C[n+]2c(C)n(Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 CHEMBL4116617 N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1709759 [N-]=[N+]=NCCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1 CHEMBL4746406 C[n+]1c2ccc(F)cc2c(-c2ccccc2)c2[nH]c3ccccc3c21 CHEMBL93578 [C-]#[N+]c1ccccc1/C=C/c1cccnc1 CHEMBL3612389 -COc1ccc(/N=C(/[N-]n2c(=O)c(C)nn(C)c2=S)N(c2ccc(OC)cc2)c2n[n+]3c(=O)c(C)nn(C)c3s2)cc1 CHEMBL1969428 Cc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C CHEMBL1082748 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1 CHEMBL3091963 +Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1 CHEMBL5019973 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(C3CCCCC3)c[n+]12 CHEMBL3426214 [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2ccc(F)cc21 CHEMBL2153328 CN(C)/[N+]([O-])=N/Oc1cc(O)c([N+](=O)[O-])cc1C#N CHEMBL3594401 @@ -6492,6 +6891,7 @@ N#Cc1c[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL343373 C[n+]1ccc(-c2c3ccccc3c(-c3cc[n+](C)cc3)c3ccccc23)cc1 CHEMBL4639225 CCN(CC)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+](C)(C)C)cc12 CHEMBL4116907 N#Cc1c(NCCCN2CCOCC2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL138166 +Cc1ccc(C(=O)C[n+]2cn(CC(C)C)c3c2C(=O)c2ccccc2C3=O)cc1 CHEMBL4853751 CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4562211 CC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O CHEMBL215875 COc1ccc2c3c(oc2c1)C(=O)Nc1cccc(C)[n+]1C3 CHEMBL602958 @@ -6509,7 +6909,7 @@ COc1ccc(/C=C/[Se](=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1O CHEMBL4792865 C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 CHEMBL1387604 Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1 CHEMBL1398608 Cc1c(/C=N/NC(=O)c2ccncc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] CHEMBL1777918 -[N-]=[N+]=NC[C@H]1[C@@H]2C[C@]2(n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL4525611 +[N-]=[N+]=NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12 CHEMBL4525611 O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL394152 CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(N3CCOCC3)cc2[n+]1[O-] CHEMBL3752960 O=[N+]([O-])c1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2nnnc12 CHEMBL1990937 @@ -6543,6 +6943,7 @@ Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)OP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH] [O-][s+]1c(Cl)c(-c2ccc(Cl)cc2)c2ccc(Cl)cc21 CHEMBL532521 Cc1c(C)[n+](C)c(C)n1CC(O)c1ccc(NS(C)(=O)=O)cc1 CHEMBL159824 Clc1ccc(C[N+]2=CN3CCCCC3C2)c(Cl)c1 CHEMBL1797152 +Cn1c[n+](CC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4858557 C[n+]1nn(Cc2ccccc2)c([O-])c1Cc1ccc2ccccc2c1 CHEMBL158613 CSC1=[N+](N)C(c2ccccc2)c2c(sc3c2CCCC3)N1 CHEMBL4451730 COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL354909 @@ -6552,11 +6953,13 @@ CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1CC CHEMBL3091468 CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-] CHEMBL4283218 COCCOCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL271666 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2cc(C(F)(F)F)ccc2[n+]1C CHEMBL4633984 -[N-]=[N+]=N[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OP(=O)(O)O CHEMBL3706407 O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1 CHEMBL1419211 +[N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O CHEMBL3706407 COC(=O)c1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1 CHEMBL2070840 +CN(C)c1ccc2cc3c([n+](CCCCCCCCNC(=O)c4ccc(I)cc4)c2c1)C=CCC3 CHEMBL5184168 CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 CHEMBL568719 Cc1cc(S(=O)(=O)N/C(=C(\C#N)C(=O)c2ccccc2)[n+]2ccc(N(C)C)cc2)c([S-])cc1Cl CHEMBL1977218 +C[C@@H](Cc1noc(-c2ccc3c(c2)N=S=N3)n1)N(C)C(=O)OC(C)(C)C CHEMBL4916153 [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(Br)c1 CHEMBL3964144 N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3ccc4c(c3)OCO4)cc2)cc1 CHEMBL3184290 [C-]#[N+]c1ccccc1/C=C(\CC)c1ccc(C(F)(F)F)cc1 CHEMBL3612369 @@ -6564,18 +6967,22 @@ COc1ccc2c(c1)c(/C=C1\Sc3ccccc3N1C)cc[n+]2C CHEMBL4434667 COC(=O)c1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12 CHEMBL437947 CCn1cc[n+](Cc2cc(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CC)c4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c1 CHEMBL3127374 [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O CHEMBL3747510 +C[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc21 CHEMBL5177420 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2cc(F)c(F)cc2[n+]1C CHEMBL4651048 CCN(CC)c1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] CHEMBL298890 -[N-]=[N+]=Nc1ccc(CCCN2[C@H]3CC[C@@H]2C[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I CHEMBL3084930 +CC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](Cc3ccccc3)c1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5096074 +[N-]=[N+]=Nc1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I CHEMBL3084930 Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12 CHEMBL1200400 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1N=[N+]=[N-] CHEMBL517968 CCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] CHEMBL3771072 CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3ccc(N=[N+]=[N-])cc23)cc1 CHEMBL110885 Nc1nc(/C(=N/OCC2CN([O-])CC(O)C2=O)C(=O)N[C@@H]2C(=O)C3C(C(=O)O)=C(CSc4cnns4)CS[C@@H]32)cs1 CHEMBL420341 +CCCc1cc2n(CCc3ccccc3)cc(-c3ccccc3)cc-2[n+]1CCc1ccccc1 CHEMBL5206138 CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CN=[N+]=[N-])C1 CHEMBL4225471 C/N=C(/NC)N/N=C/c1ccc(OCc2cn3c(C)cccc3[n+]2C)cc1 CHEMBL316765 CC[n+]1c(C)n(CC(O)COCC2CC=CCC2)c2ccccc21 CHEMBL1480992 CNC(=O)CC[C@H](Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1)C(=O)NC CHEMBL4441663 +C[n+]1c2ccccc2c(-c2c[nH]c3ccc(O)cc23)c2ccccc21 CHEMBL4848310 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1O CHEMBL174240 CC[N+](CC)(CC)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)[N-]S(=O)(=O)c1cc(C)c(Cl)cc1S CHEMBL2006584 [C-]#[N+]c1cc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c(F)cc1OC CHEMBL3659149 @@ -6614,8 +7021,8 @@ COc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3=[N+](C)CC1 CHEMBL599934 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccncc3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL551366 COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1 CHEMBL1864209 COc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1 CHEMBL4781071 -N#CN=S1(=O)CCCN1c1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4107664 CC(=O)OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3 CHEMBL59609 +N#CN=S1(=O)CCCN1c1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4107664 Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC(=N)NO)cc1 CHEMBL102880 COc1ccc(-n2nc(-c3ccc(OCc4ccccc4)cc3)n[n+]2-c2cccc(Cl)c2)cc1 CHEMBL272268 Cc1c(O)c(/C=N/N=c2\ccccn2C)c(CO)c[n+]1C CHEMBL82413 @@ -6635,11 +7042,13 @@ CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O CHEMBL173273 O=C(Nc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL1254311 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 CHEMBL387111 C[C@@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 CHEMBL373895 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc4ccccc4c3)CCCN21 CHEMBL4855888 CC(C)(C)/[N+]([O-])=C/c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 CHEMBL3260141 O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(Br)cc1 CHEMBL2409249 [C-]#[N+]Cc1c(C)nc2c(OCc3ccccc3)cccn12 CHEMBL172741 CC1(C)[N+]([O-])=c2ccc(CN3CCN(/C(=N/c4ccccc4)NCc4ccco4)CC3)cc2=[N+]1[O-] CHEMBL3220741 COc1ccc(/C=C/c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccccc2)cc1 CHEMBL513743 +COC(=O)c1ccc2c(c1)[n+](C)c(C)n2C1CCCCC1 CHEMBL4996862 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(Br)cc1 CHEMBL2335344 COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(OC)cc3s2)cc1 CHEMBL2297395 COC(=O)CCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O CHEMBL58891 @@ -6648,9 +7057,9 @@ CCCCC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CCC3)C1=O CHEMBL2005430 CSc1cnc(OCCOc2ncnc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1 CHEMBL177979 CCOC(=O)Oc1cccc2c1[n+]([O-])c1cccc(OC(=O)OCC)c1[n+]2[O-] CHEMBL4744014 O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc(Br)cc1 CHEMBL2430091 +CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 CHEMBL240082 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1 CHEMBL2326262 Cc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL1760724 -CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 CHEMBL240082 [O-]c1n[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Cl CHEMBL3392193 CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N=[N+]=[N-])c(I)c2)c1=O CHEMBL164623 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccco2)n1 CHEMBL304963 @@ -6658,12 +7067,13 @@ O=C(CO/N=[N+](\[O-])N1CCCC1)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl) COc1ccccc1CNc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-] CHEMBL1510301 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1Cl CHEMBL3659154 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1Cl CHEMBL3659153 -CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)NC3CC3)[C@@H]21 CHEMBL3105030 +CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NC4CC4)CC[C@H]3[C@H]12 CHEMBL3105030 CCCCOn1c(C)c(C(=O)OCC)c2c3no[n+]([O-])c3ccc21 CHEMBL1386355 CCCCCCCCCCCCCCCCCCOC(=O)P(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3350652 CNC(=O)NCCOCC[n+]1ccc2c(C)c3c(c(C)c2c1)c1cc(O)ccc1n3C CHEMBL3290748 Cc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1 CHEMBL1522708 CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1 CHEMBL13129 +COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=[N+]=[N-])cc3)n2)c1 CHEMBL4102382 Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)[n+](Cc3ccc4ccccc4c3)c2s1 CHEMBL539887 CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccccc1 CHEMBL260554 C[n+]1c2ccccc2cc2[nH]c3ccc(Br)cc3c21 CHEMBL107943 @@ -6672,18 +7082,18 @@ CN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1cccc2ccccc12 CHEMBL3272515 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=S)(S)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL224973 Cc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1 CHEMBL2164719 CCCCP(CCCC)(CCCC)=C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1 CHEMBL1997605 -COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=[N+]=[N-])cc3)n2)c1 CHEMBL4102382 C#CC[n+]1ccn2c(C)ccc2c1CC CHEMBL592833 CCn1c(=O)c(C)c(Cl)[s+]1[O-] CHEMBL575466 -CC[C@H](C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CS(=O)(=O)F)[C@@H](C)OC(C)=O)[C@@H](C)CC CHEMBL2180717 COc1cccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1 CHEMBL1608084 +CC[C@H](C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CS(=O)(=O)F)[C@@H](C)OC(C)=O)[C@@H](C)CC CHEMBL2180717 CCCCCN1/C(=C/C=C/c2n(CCCCC)c3cc(Cl)c(Cl)cc3[n+]2CCCC)N(CCCC)c2cc(Cl)c(Cl)cc21 CHEMBL3695456 N#Cc1c(N)[n+]([O-])c2cc(OC(F)(F)F)ccc2[n+]1[O-] CHEMBL300448 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCN1CCN(c2ccccc2)CC1 CHEMBL72131 CC(C)(C)c1cc(-c2cn3cc[s+]([O-])c3n2)cc2c1OCC2(C)C CHEMBL323861 +COc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4852830 COc1ccc([C@H]2C(C#N)=C([S-])N[C@](C)(O)[C@@H]2[n+]2ccccc2)cc1 CHEMBL1406857 Cc1cc2c(cc1C)[n+]([O-])c(-c1cccs1)c(C#N)[n+]2[O-] CHEMBL1209413 -C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](C)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 CHEMBL2022461 +C[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)(N=[N+]=[N-])[C@H]1O CHEMBL2022461 Nc1nc2[n+](cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2 CHEMBL3250414 [C-]#[N+]c1cc(F)ccc1-c1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc2c1C(=O)NC CHEMBL3975918 C/C=C/c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3Cc2cc(-c3ccccc3)on2)cc1 CHEMBL3188885 @@ -6737,28 +7147,33 @@ Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N CHEMBL562639 [C-]#[N+]c1ccc(/C=C/c2ccc(F)cc2)cc1 CHEMBL4791736 CCN1/C(=C/c2sc3ccc(I)cc3[n+]2CC)C=Cc2ccccc21 CHEMBL371218 CCN(CC)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-] CHEMBL301526 -[N-]=[N+]=N[C@@H]1CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@@H]21 CHEMBL603707 +[N-]=[N+]=N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1 CHEMBL603707 O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCCCC1 CHEMBL1534574 Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2C)cc1 CHEMBL3800659 C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21 CHEMBL3605358 O=[N+]([O-])c1ccc(/C=[N+](/[O-])C23CC4CC(CC(C4)C2)C3)cc1 CHEMBL124563 COc1ccc(N(C)c2nc(N=[N+]=[N-])nc3ccccc23)cc1 CHEMBL3915076 COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O CHEMBL255753 +Oc1ccccc1[C+](c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 CHEMBL4864322 C(=C/c1ccc([C@H]2[C@H]3CNC[C@@H]2N3Cc2ccccn2)cc1)\c1ccccc1 CHEMBL3183216 +COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)cc3)ccc21 CHEMBL5222748 FC(F)(F)c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(C(F)(F)F)cc21)NCc1ccc(cc1)CN3 CHEMBL2391658 +COc1cccc(Cn2c[n+](Cc3ccccc3)c(C)c2C)c1 CHEMBL5095525 [O-][N+]1=c2cc(Cl)c(Cl)cc2=[N+]([O-])C12CCCC2 CHEMBL569830 CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1 CHEMBL490549 Cc1n(CC(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O CHEMBL4458561 [N-]=[N+]=N[C@@H]1CC(n2cc(Cl)c(N)nc2=O)O[C@@H]1CO CHEMBL53377 +O=C(C[n+]1cn(C2CC2)c2c1C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1 CHEMBL4863039 CCCCCCCCCCCC[N+]1=C2c3ccccc3-c3ccccc3N2CC1 CHEMBL365238 +COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N=[N+]=[N-])C1COc2ccccc2O1 CHEMBL5198237 COc1ccc(C(=O)C[n+]2ccn(C)c2)cc1OC CHEMBL307852 CC(C)Oc1c(C(N)=O)[s+]([O-])c2ccc(O)cc12 CHEMBL344884 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(I)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640874 COc1cccc2c1[n+]([O-])c(N)n[n+]2[O-] CHEMBL54213 CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)[nH]1 CHEMBL9432 [N-]=[N+]=NCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O CHEMBL4745698 -CNC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160413 CNC(=O)[C@@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160400 +CNC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160413 CNC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1791455 CNC(=O)[C@@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1791450 Cc1n(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)cc[n+]1Cc1ccc([N+](=O)[O-])cc1 CHEMBL2408542 @@ -6769,13 +7184,13 @@ C[n+]1c2ccc(Cl)cc2cc2[nH]c3ccc([N+](=O)[O-])cc3c21 CHEMBL609426 COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/c2ccc(N(C)C)cc2)cc1C CHEMBL2164611 COc1ccc(OC)c2[s+]snc12 CHEMBL1974005 CC(=O)Oc1ccccc1C(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL209533 +CCCCOc1ccc2c(nc(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(CCCC)[n+]2[O-])c1C(=O)O CHEMBL76765 [O-][n+]1nc2c(I)cnn2c2cc(/C=C/c3ccccc3)ccc21 CHEMBL550221 CCc1cc2c3[nH]c4ccc(Br)cc4c3cc[n+]2nc1CC CHEMBL86507 Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)C=[N+]=N)cc1 CHEMBL95045 O=[N+]([O-])c1ccc([Se](=O)(=O)CCCl)cc1 CHEMBL38893 -CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105038 +CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105038 O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1 CHEMBL161432 -CCCCOc1ccc2c(nc(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(CCCC)[n+]2[O-])c1C(=O)O CHEMBL76765 COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL300454 [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1 CHEMBL3758325 O=[N+]([O-])c1cc([N+](=O)[O-])c(O/N=[N+](\[O-])N2CCC[C@H]2CO)cc1O/N=[N+](\[O-])N1CCC[C@H]1CO CHEMBL456116 @@ -6785,6 +7200,7 @@ O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1n2CCc2ccccc2-1 CHEMBL1929061 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1c(C)noc1C CHEMBL4302344 CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(N=[N+]=[N-])cc2)c1 CHEMBL16004 CC(OCc1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-] CHEMBL334266 +c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4862479 [O-][n+]1cc(-c2ccc(Br)cc2)[n+]([O-])c2c1CCC2 CHEMBL1449315 Cc1cn(C2C=CC(CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL287243 CCOc1cc2c(cc1F)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL4471828 @@ -6793,6 +7209,7 @@ Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N3CCOCC3)cc1)[n+]2C CHEMBL101913 Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL414417 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC#N)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4115506 Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21 CHEMBL1335085 +Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccn([C@H]4CC[C@@H](CO)O4)c(=O)n3)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL4856158 O=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2cccc3c2N=S=N3)cc1 CHEMBL4542163 CCCCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCCCCC)c2)cc1 CHEMBL3317880 CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1 CHEMBL1814041 @@ -6815,6 +7232,7 @@ C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O COc1ccc(-[n+]2noc([O-])c2CNc2ccccc2[N+](=O)[O-])cc1 CHEMBL2296248 Cc1c(/C=N/NC(=O)c2ccncc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL1777919 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc2cc(Br)ccc2c1 CHEMBL4747241 +COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)OC2 CHEMBL5187881 CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1 CHEMBL4589394 CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2409258 [N-]=[N+]=NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](N=[N+]=[N-])C[C@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O CHEMBL229658 @@ -6822,6 +7240,7 @@ COc1ccc(Cc2c3cc(O)c([O-])cc3cc[n+]2C)cc1 CHEMBL1989408 [C-]#[N+]c1ccc2ncc(C(=O)c3ccc(C(=O)N(CC)C4CCCCC4)cc3)n2c1 CHEMBL3677905 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(Cc2ccoc2)c1=O CHEMBL40030 O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1N1CCN(c2ccccc2F)CC1 CHEMBL1428905 +CCCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21 CHEMBL4856163 CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)C=[N+]=[N-])CCC12 CHEMBL97531 Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCN1CCC(CCO)CC1)C(=O)C2=O CHEMBL4065313 [N-]=[N+]=Nc1nc2c(N)[n+]3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H]2C[C@@H](O)[C@H]3C2)[C@@H](O)[C@H]1O CHEMBL1790050 @@ -6831,24 +7250,26 @@ Cc1c(C(=O)OCCO)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2105344 N#Cc1ccccc1NC(=O)c1nnn[n-]1 CHEMBL351440 Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1 CHEMBL2164404 C[n+]1ccc(-c2cc[n+](CCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 CHEMBL4750332 +CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] CHEMBL4878468 C[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 CHEMBL3391810 -[O-][n+]1onc2ccc(/C=N/NC(=S)Nc3ccccc3)cc21 CHEMBL460050 -[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@H]12 CHEMBL1082102 O=[N+]([O-])c1ccc2sc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)nc2c1 CHEMBL3706694 +[O-][n+]1onc2ccc(/C=N/NC(=S)Nc3ccccc3)cc21 CHEMBL460050 +[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21 CHEMBL1082102 Cc1cn([C@H]2C=C[C@@H](COC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4203282 CC(C)Cn1c(=O)c2ccccc2[s+]1[O-] CHEMBL3899447 CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2[O-])cc1 CHEMBL1871426 Cc1cn(C2CC(N=[N+]=[N-])C([C@H](C)O)O2)c(=O)[nH]c1=O CHEMBL321745 Cc1cn(C2CC(N=[N+]=[N-])C([C@@H](C)O)O2)c(=O)[nH]c1=O CHEMBL320210 N#C/N=[N+](\[O-])c1ccc(C(=O)O)cc1 CHEMBL131824 +O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1cnn(-c2ccccc2)c1 CHEMBL1957428 Fc1cccc(F)c1[B-](F)(F)F CHEMBL1702255 COc1cc2ccc1-c1c(O)cccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 CHEMBL3819402 -O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1cnn(-c2ccccc2)c1 CHEMBL1957428 -[O-][N+]1=[N+]([O-])[C@H](c2ccccc2)[C@@H]1c1ccccc1 CHEMBL2002819 +[O-][N+]1=[N+]([O-])[C@@H](c2ccccc2)[C@H]1c1ccccc1 CHEMBL2002819 CCc1cn(C2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL348339 CCCCCCCCCCn1cc[n+](C)c1 CHEMBL3134304 CC(C)CC(NC(O)[BH2-][N+](C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O CHEMBL2373116 CCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1910036 +CN1CC2CC(C1)N2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O CHEMBL5076947 O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccccc1 CHEMBL2430088 CCC[n+]1ccc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)cc1 CHEMBL3230800 CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4299890 @@ -6856,6 +7277,7 @@ CCCC[C@@H](CN=[N+]=[N-])NS(=O)(=O)c1ccc(C)cc1 CHEMBL466665 CC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)cc1 CHEMBL2170168 [O-]c1nc2c(O)nc(O)nc2[nH]1 CHEMBL2079813 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCN(CCN3CCN(/[N+]([O-])=N/Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC3)CC2)c([N+](=O)[O-])c1 CHEMBL4643384 +Clc1ccc2c(c1)/C(c1ccccc1Cl)=N\c1ccc(Cl)cc1/C(c1ccccc1Cl)=N\2 CHEMBL4957056 [BH3-]P(=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)NP(=O)(O)O CHEMBL3604561 CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1 CHEMBL3326564 CCN(CCCCCCn1c(=O)c2cc(OC)c(OC)cc2[s+]1[O-])Cc1ccccc1 CHEMBL4225699 @@ -6865,7 +7287,7 @@ COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1 CHEMBL4577742 C[n+]1ccn(CCCNS(=O)(=O)C(F)(F)F)c1/C=N/O CHEMBL28720 CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 CHEMBL1852730 N[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1 CHEMBL402732 -C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](N=[N+]=[N-])CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 CHEMBL3947624 +C[C@]12CC[C@@H](N=[N+]=[N-])CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 CHEMBL3947624 C=CC(C)(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL145860 CCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21 CHEMBL531562 [C-]#[N+]CC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 CHEMBL3640009 @@ -6882,10 +7304,11 @@ COc1ccc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc1 CHEMBL3236743 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccccc1 CHEMBL1085924 CN1/C(=C/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[o+]2)C(C)(C)c2cc(Cl)ccc21 CHEMBL4554390 CC(=O)O[C@H]1CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](N=[N+]=[N-])C1 CHEMBL348506 -N#Cc1ccc2c(c1)-c1ccccc1[I+]2 CHEMBL4302703 COc1ccc(-n2c[n+](C)c3c([O-])nc(N)nc32)cc1OC CHEMBL3086477 [C-]#[N+]c1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1 CHEMBL4791649 CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4447235 +[N-]=[N+]=N[C@@H]1C([n+]2cccc(C(N)=O)c2)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O CHEMBL5178003 +CC(=O)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1 CHEMBL4968192 COC(=O)CC[C@H](Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1)C(=O)OC CHEMBL4474131 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(c3)nc(C)n4C)CS[C@H]12)c1csc(N)n1 CHEMBL291858 CCCCS(=O)(=O)c1cccc2c1[n+]([O-])nc(N)[n+]2[O-] CHEMBL297920 @@ -6905,12 +7328,13 @@ N#Cc1ccc(Nc2nc(N=[N+]=[N-])nc(Oc3ccc4ccccc4c3Cl)n2)cc1 CHEMBL461994 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL3091935 Cc1cc(-c2ccccc2)n[n+](CCCCCC(=O)O)c1N CHEMBL84742 O=c1[nH]cnc2c1ccc[n+]2[O-] CHEMBL3110056 -CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N=[N+]=[N-])CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 CHEMBL3234485 +CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N=[N+]=[N-])CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 CHEMBL3234485 Cn1c[n+](Cc2ccc(/C=N/NC3=NCCCN3)cc2)c2ccccc21 CHEMBL105577 CCOC(=O)c1c(O)[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL1457171 CCOC1(C)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL3249542 N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN CHEMBL382542 [N-]=[N+]=NCCSSCCn1cc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)nn1 CHEMBL4116172 +COc1ccc(-c2c/c(=[S+]/CC(C)=O)ss2)cc1 CHEMBL5221269 Cn1cc(-c2ccc(C(=N)NO)cc2)[n+](C)c1 CHEMBL1507014 COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3ccn[n+]2-3)CC1 CHEMBL91547 Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C CHEMBL3209405 @@ -6918,6 +7342,7 @@ c1cc2ccc1CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2 CHEMBL125434 COc1ccc([N+]2=C3CCCCN3C(O)(c3ccc(OC(F)F)cc3)C2)cc1 CHEMBL1463316 CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Cl)cc3)[n+](C)c3ccccc32)C1 CHEMBL1411646 Cc1cc(C)c(-n2c[n+](CC(=O)c3ccc4ccccc4c3)c(C)c2C)c(C)c1 CHEMBL492515 +Cc1ccc(CCCC(=O)NCCCC[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2)C(=O)O)cc1 CHEMBL5083438 CC[C@]1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])O[C@H](OC2CCCC2(c2ccccc2)c2ccccc2)[C@@H]1OC(=O)C(C)(C)C CHEMBL1990316 Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCCCN(C)C)C(=O)C2=O CHEMBL4078071 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccccc3)Oc3ccncc3)O2)c(=O)[nH]c1=O CHEMBL551363 @@ -6938,12 +7363,13 @@ COc1ccc(C(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1 CHEMBL568619 Cc1cccc2c(N=[N+]=[N-])nc(-c3cccs3)cc12 CHEMBL3289125 CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2ccc(C(=O)OCC(F)(F)F)cc21 CHEMBL1571859 COc1ccc(Br)cc1/C=C/C1=[O+][B-](F)(F)Oc2cc(/C=C/c3ccc(N(C)C)cc3)oc(=O)c21 CHEMBL523454 +CN(C)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C)cc1)C=C2C(F)(F)F CHEMBL5089543 CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL439424 Cc1ccc(C[n+]2ccc3c4ccccc4n4c(=O)ccc2c34)cc1 CHEMBL3745862 COc1cccc(CCN=[N+]=[N-])c1 CHEMBL3236162 O=[N+]([O-])c1ccc2c(c1)N(c1cccc[n+]1[O-])CC(C(F)F)(C(F)F)O2 CHEMBL90531 -COc1ccccc1Cn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2 CHEMBL4796467 COc1ccc2c(c1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN=[N+]=[N-])C2=O CHEMBL409569 +COc1ccccc1Cn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2 CHEMBL4796467 COC(=O)C1=C(CN=[N+]=[N-])NC(c2ccccn2)=NC1c1ccc(F)cc1Cl CHEMBL4101666 Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1 CHEMBL47481 Cc1cc(N)c2ccccc2[n+]1CCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2113332 @@ -6951,8 +7377,8 @@ Clc1ccc(-[n+]2nc(-c3ccc(OCc4ccccc4)cc3)nn2-c2ccccc2)cc1 CHEMBL270825 CCc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL241215 CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3c[n+]([O-])ccc3N2)c(O)c2ccccc21 CHEMBL563266 Cc1ccc2c(c1)[n+]([O-])c(/C=N/NC(=O)c1ccncc1)c(C)[n+]2[O-] CHEMBL1777916 -COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1 CHEMBL2028488 COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1 CHEMBL3546158 +COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1 CHEMBL2028488 c1c[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N3CCCCC3)cc2)ccc1N1CCCCC1 CHEMBL365193 [C-]#[N+]c1cccc(/C=C/c2ccccc2)c1 CHEMBL3612395 CC(C(=O)c1ccccc1)[n+]1ccn(C)c1 CHEMBL74601 @@ -6965,8 +7391,11 @@ CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCOCCO CHEMBL2326914 O=C1[N-]C(=O)C(Cc2ccc(OCCc3cn(Cc4ccc(-c5ccccc5C(=O)[O-])cc4)nn3)cc2)S1 CHEMBL4288231 CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL1682529 Cc1cccc2n1cc(COc1ccc(/C=N/NC(=N)NO)cc1)[n+]2C CHEMBL104057 +Cc1ccc([N+]2=C3CCCCCN3C[C@]2(O)c2ccc(OC(F)F)cc2)cc1 CHEMBL4922266 +COc1nc(C2CC2)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4854428 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2c[n+]1Cc1ccccc1 CHEMBL1095572 N=P([O-])(OP(=O)([O-])[O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL2177838 +CC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O CHEMBL4858253 S=P(N=P(SCc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270447 CCCCn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21 CHEMBL1381024 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(Cl)cc3C)c[n+]12 CHEMBL3426204 @@ -6976,11 +7405,12 @@ CCc1cc(-c2ccc(N(C)C)cc2)cc(-c2ccc(N(C)C)cc2)[s+]1 CHEMBL229403 CC(=O)c1c(C)[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL1550465 CN(C)C(=N)N/N=C/c1ccc(-c2cn3ccsc3[n+]2C)cc1 CHEMBL105003 O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O CHEMBL2206130 +Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccc(O)cc21 CHEMBL2373173 F[P-](F)(F)(F)(F)F CHEMBL3327018 CCCCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 CHEMBL2425780 O=C(C[n+]1cccc(C(=O)[N-]/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1 CHEMBL3350776 [N-]=[N+]=NCCc1cccc(Cl)c1 CHEMBL3236154 -C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCCCN=[N+]=[N-])O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4 CHEMBL2368337 +C[C@H]1[C@@H](CCCCN=[N+]=[N-])O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3 CHEMBL2368337 CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21 CHEMBL592588 Cn1cc[n+](CC(=O)c2ccc(O)c(O)c2)c1 CHEMBL74939 COc1cc2c(cc1Cl)[n+]([O-])c1cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C#N)cc1[n+]2[O-] CHEMBL339109 @@ -6996,6 +7426,7 @@ COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(Cc3ccccc3)CC1)=N2 CHEMBL553968 [C-]#[N+]c1cccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)c1 CHEMBL3673152 Cc1nc(-[n+]2nc(-c3ccncc3)nn2-c2ccccc2)sc1C CHEMBL1907478 O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H]([N-]c3cc[n+](Cc4ccccc4)cc3)C(=O)N12 CHEMBL3559580 +O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1C[C@@H](O)CN1CCCCC1 CHEMBL4938685 CCCN(CCC)C1CCc2cccc(OCC(=O)C=[N+]=[N-])c2C1 CHEMBL176322 CN1c2ccccc2Sc2cc(NC(=O)c3ccc(N=[N+]=[N-])cc3)ccc21 CHEMBL1433379 C[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1 CHEMBL1721166 @@ -7011,9 +7442,11 @@ Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3cc(C)c(C)cc32)cc1 CHEMBL3747335 COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1 CHEMBL1641693 CCN1C(=Cc2sc3cc(NC(C)=O)ccc3[n+]2CC)C=Cc2cc(C)ccc21 CHEMBL580129 c1ccc(-c2ccc([B-]3(c4ccccc4)[NH2+]CCO3)cc2)cc1 CHEMBL2386181 +Oc1c(/C=C/c2cc[n+](CCCCCCCCCCCCCCBr)cc2)cc2c3c1CCCN3CCC2 CHEMBL4873996 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCc1ccccc1 CHEMBL1315807 O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccc(O)c1 CHEMBL4065006 COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccccc2)C3)cc1 CHEMBL1490799 +CCC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5200150 COc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCc2ccccc2-3)cc1 CHEMBL1457690 CCOC(=O)/C=C(\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL1997090 CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C(C)(C)C)cc2[n+]1[O-] CHEMBL240784 @@ -7035,7 +7468,6 @@ N#C[C-]1C(=O)c2ccc(Cl)cc2C1=O CHEMBL3251811 Cc1n(C(C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2408522 CCc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc(OC)c(OC)cc12 CHEMBL230317 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N[C@@H](CCC(N)=O)C(N)=O)nc2=O)[C@@H](F)[C@@H]1O CHEMBL4443855 -Oc1cc2c(cc1O)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373170 c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(C[n+]2ccc(N3CCCC3)cc2)c1 CHEMBL188935 C[N+]1(C)CCO[B-]1(c1ccccc1)c1ccccc1 CHEMBL2385996 COC1(C)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL3249541 @@ -7059,6 +7491,7 @@ Cc1c(C(=O)NC(C)(C)C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774800 Cc1ccc2c(c1)[n+]([O-])c1c(=O)nc(-c3ccccc3)nc-1n2C CHEMBL225060 Cc1ccc(S(=O)(=O)/N=[N+](\[O-])c2c(-c3cccs3)nn(C)c2C)cc1 CHEMBL1779320 O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1cc(C(F)(F)F)ccc12 CHEMBL1277929 +Cn1c[n+](CC(=O)c2ccc(C(F)(F)F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4858902 O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccncc1 CHEMBL2338422 O=C1CC/[N+](=C\c2ccc(Cl)c(Cl)c2)[N-]1 CHEMBL1532935 [N-]=[N+]=NCCCCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 CHEMBL3786625 @@ -7081,10 +7514,12 @@ CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)C[C@H]1N=[N+]=[N-])Oc CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1 CHEMBL429561 Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(Cl)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1097199 CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)[n+]3ccccc3n2)cc1 CHEMBL602188 +[N-]=[N+]=NCCc1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(CCN=[N+]=[N-])nn3)cc2)nn1 CHEMBL5179546 NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 CHEMBL2260845 +CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)OCCOP(=O)(O)O)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL345252 C=CC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1C CHEMBL2335348 CCN1/C(=C/c2sc3ccc(-c4ccccc4)cc3[n+]2CCO)C=Cc2ccccc21 CHEMBL582117 -CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)OCCOP(=O)(O)O)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL345252 +CC1=[N+]2C(=C(/C=C/c3ccc(N(C)C)cc3)c3ccc(C)n3[B-]2(F)F)C=C1 CHEMBL5184148 CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL177944 O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+][C@H]1CO CHEMBL2386004 Clc1cc(Cl)c2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2c(Cl)cc(Cl)cc21)NCc1ccc(cc1)CN3 CHEMBL2391661 @@ -7095,7 +7530,7 @@ CSc1nn(-c2ccccc2)c(C)[n+]1-c1ccccc1 CHEMBL1214174 COc1ccc(C2=Nn3c([n+](C)c4cc(C)c(C)cc43)SC2)cc1OC CHEMBL2094912 Cc1ccc(C(=O)C[n+]2ccn(C)c2)c(C)c1 CHEMBL73948 COc1ccc(Cc2cc(C(=O)C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)c3ccccn23)cc1 CHEMBL3218700 -CON([C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1)[C@@H]1OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O CHEMBL3742317 +CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O CHEMBL3742317 Nc1ccc(-c2ccc(Cl)cc2)n[n+]1CCCC(=O)O CHEMBL82627 [N-]=[N+]=C1c2ccccc2-c2ccccc21 CHEMBL386841 Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/O CHEMBL146154 @@ -7104,7 +7539,9 @@ CN(C)/[N+]([O-])=N/Oc1cc(ON=[N+]([O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+]( CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL456342 COc1ccc2cc3[n+](cc2c1NCC(C)C)CCc1cc2c(cc1-3)OCO2 CHEMBL1915211 CC1=CC(C)=[N+]2C1=C(CCCC(=O)NCCOCCOCCOc1cc(C3(C(F)(F)F)N=N3)ccc1CO)c1c(C)cc(C)n1[B-]2(F)F CHEMBL505543 +COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)ccc21 CHEMBL5196550 C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4[nH]ccc43)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL259307 +CCC1=[N+]2N=C(c3ccccc3)C(=O)O[B-]2([C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cnccn2)Oc2cc(OC)ccc21 CHEMBL5075019 COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1cc(C)n(C)n1 CHEMBL4301763 C#[N+]C(C(=O)N1CCOCC1)C(C)C CHEMBL2068739 CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3N)CSC12)c1cnc(N)s1)C(=O)O CHEMBL3559538 @@ -7117,20 +7554,23 @@ O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccccc1 CHEMBL2430080 N#C/N=[N+](\[O-])c1ccc(C(=O)NCCCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 CHEMBL129141 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)cc2)cc1 CHEMBL3318406 [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C CHEMBL3659164 -Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O2)c(=O)[nH]c1=O CHEMBL2071262 +Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O2)c(=O)[nH]c1=O CHEMBL2071262 CC1=C(CCCC(=O)OCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4167847 C[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1 CHEMBL1923922 NC(=O)c1nnsc1-c1ccc(-c2snnc2C(N)=O)cc1 CHEMBL1502082 CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)n2ccnc2c1 CHEMBL4215635 -COc1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL4302860 +C[n+]1ccc2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)ccc2c1 CHEMBL5222813 CS(=O)(=NC#N)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c1 CHEMBL3667272 Cc1sc([S-])n[n+]1C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 CHEMBL2234904 CCOc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1 CHEMBL582988 C[n+]1c(-c2ccc(/C=N/NC3N=NC(=S)N3N)cc2)cn2ccsc21 CHEMBL3350778 C[n+]1ccn(-c2ccc(-n3cc[n+](C)c3)cc2)c1 CHEMBL1923918 +Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1 CHEMBL5075036 +Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1 CHEMBL5076776 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCS(=O)(=O)c3ccc(Cl)cc3)OCCS(=O)(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O CHEMBL3343581 CCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338380 CCOC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL409929 +N/C(c1nonc1N)=[N+](/[O-])C(=O)c1sc2ccccc2c1Cl CHEMBL4970983 C[n+]1c2ccccc2c(C(=O)NC(CCCNC(=N)N)C(=O)O)c2ccccc21 CHEMBL1982590 [N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 CHEMBL3105743 CNC1=Nc2cc(OC)c(OC)cc2S(C)(=O)=N1 CHEMBL542279 @@ -7139,13 +7579,13 @@ COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccccc3[N+](=O)[O-])nc3ccccc32)cc1 CHEMBL2297407 Cc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1 CHEMBL3948641 CN(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 CHEMBL1485727 CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCN=[N+]=[N-])CCc1ccccc1 CHEMBL164003 -Fc1cccc2c1-c1c(F)cccc1[I+]2 CHEMBL4302328 CC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCN(C)C)n[n+]3[O-] CHEMBL606803 CCOC(=O)/C(C#N)=C/[C-](C(=O)c1cc(OC)c(OC)c(OC)c1)[n+]1cc(C)cc(C)c1 CHEMBL2435025 [C-]#[N+]c1cccc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)c1 CHEMBL3982266 CCOC(=O)C(C(=O)c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425338 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCS(=O)(=O)c3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL3343588 [N-]=[N+]=NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(F)ccc1-2 CHEMBL395537 +[N-]=[N+]=Nc1ccc(NCCCCCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 CHEMBL5179221 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=S CHEMBL1790742 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Br)cc1 CHEMBL3248135 COCCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O CHEMBL2016852 @@ -7186,12 +7626,13 @@ COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(C)[n+]2[O-] CHEMBL2413973 [C-]#[N+]c1cc(N)cc(-c2cc3nc(N)nc(N)c3cc2C)c1 CHEMBL3681403 C[n+]1c(COc2ccc(/C=N/Nc3ccccn3)cc2)cn2ccccc21 CHEMBL107960 COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL2415070 +CCOc1ccc(-c2[nH]c3ccc(Cl)c[n+]3c2C)cc1 CHEMBL4952957 [O-][n+]1nc2c(F)cnn2c2cc(OCc3cccs3)ccc21 CHEMBL1277672 COC(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1500166 CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)O)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL346794 [N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CCC2 CHEMBL2004758 Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12 CHEMBL371151 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6cccc(Br)c6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4439332 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6cccc(Br)c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4439332 O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 CHEMBL561559 COc1ccccc1CCn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2 CHEMBL4790534 O=C(C[n+]1ccc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1)c1ccc2ccccc2c1 CHEMBL4073878 @@ -7210,6 +7651,7 @@ O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1n2CCc2c-1cccc2[N+](=O)[O-] CHEMBL1929064 CN(C)c1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1 CHEMBL3581782 N[n+]1cnn(CC(=O)c2ccc(Cl)cc2Cl)c1 CHEMBL4300032 [N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1 CHEMBL155805 +Cc1n(Cc2ccccc2)cc[n+]1CN1C(=O)c2ccccc2C1=O CHEMBL5222861 CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4446754 [N-]=[N+]=Nc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 CHEMBL3248875 CC(C)C(NC(=O)c1ccc(N=[N+]=[N-])cc1)c1nc(C(=O)Nc2ccccc2C(=O)c2ccc(Br)cc2)cs1 CHEMBL4098067 @@ -7249,6 +7691,7 @@ Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(Br)cc1)c(C)[n+]2[O-] CHEMBL1254042 O=C(/C=C(\[O-])c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL69536 CCN(CC)c1ccc2[o+]c3cc(C)c(N)cc3nc2c1 CHEMBL15583 CN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL482414 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(Cl)cc2)C(=O)O)cc1 CHEMBL5091156 CCOC(=O)c1cc([C@H]2OC[C@@H](N=[N+]=[N-])[C@@H]2Cl)oc1C CHEMBL246987 CCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCC)c2)c1 CHEMBL4632983 CC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1 CHEMBL2283148 @@ -7259,21 +7702,22 @@ Cc1c(C(=O)N[C@H]2C[C@H](C(=O)O)C2)cc(-c2ccc(-[n+]3cccn3C(C)C)c(C(C)(C)C)c2)n1CC1 COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1ccccc1)N2 CHEMBL26691 CNC(=O)Oc1ccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)cc1 CHEMBL1082746 C=C(C)[C@@H]1CC[C@]2(COC(=O)C(C)[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 CHEMBL1229321 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4cccc(C#N)c4)c3c[n+]1CC2 CHEMBL5221145 CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2cc(Cl)ccc21 CHEMBL579957 O=[N+]([O-])c1ccc([Se](=O)(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 CHEMBL2229346 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4581372 CCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1 CHEMBL4573615 [S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1cccc(-c2ccccc2)c1 CHEMBL1269961 O=c1c2ccccc2[n+]([O-])cn1CCCN1CCCCC1 CHEMBL3120254 -[C-]#[N+]C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 CHEMBL2068889 -[C-]#[N+][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 CHEMBL2068973 +[C-]#[N+]C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1 CHEMBL2068889 +[C-]#[N+][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1 CHEMBL2068973 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCN1CCN(c2ccccc2)CC1 CHEMBL307274 CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F CHEMBL3092172 Cc1nc(N)c2nc(N=[N+]=[N-])n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2n1 CHEMBL3272801 Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1 CHEMBL1302502 [C-]#[N+]c1c(F)ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1C CHEMBL3692708 CN(C)CCCOc1c2ccccc2n(Cc2ccccc2)[n+]1[O-] CHEMBL1895044 -CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1OC(C)=O CHEMBL4070000 +CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(N)nc(F)nc21 CHEMBL4070000 CCCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1852743 C[n+]1c(COc2ccc(/C=N/NC3=NCCN3)cc2)cn2ccccc21 CHEMBL102021 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2c(C)cc(C)cc2C)n1 CHEMBL2253226 @@ -7304,6 +7748,8 @@ C[N+](C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CBr)cc1 CHEMBL539110 CCc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-] CHEMBL238489 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(Cl)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640823 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(Cl)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640838 +CCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC(F)F)cc2)cc1 CHEMBL4923794 +CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)[n+](C)c3ccccc23)cc1 CHEMBL5187794 CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 CHEMBL3112874 Cc1nsc(/C=N/[O-])n1 CHEMBL3250341 Cc1ccc([N-]c2cc(=O)[nH]c(=S)[nH]2)cc1 CHEMBL2028343 @@ -7322,6 +7768,7 @@ NC(=O)N1C(=O)/C(=C(\[O-])c2cccs2)c2cc(Cl)ccc21 CHEMBL2104833 Cc1ccc2c(c1)Cc1cc(C[n+]3ccc(NCCCCCCCCCCNc4cc[n+](C)c5ccccc45)c4ccccc43)ccc1-2 CHEMBL137155 CCCCCCCCCCCCCP(=O)(O)[N-]CC(N)=O CHEMBL2079821 Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])cc1 CHEMBL1429975 +CC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccccn21 CHEMBL4864077 Cn1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3CC2)c1 CHEMBL79734 CN(C)CCN(C)c1ccc(C#N)cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3883493 [C-]#[N+]c1ccoc1C(=O)N1CC2CNCC2C1 CHEMBL3676963 @@ -7330,7 +7777,7 @@ CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] C#CCOc1ccc(N2C(=O)[C@H](C)N(Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1 CHEMBL4562943 Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 CHEMBL2282187 O=C(O)c1ccc(/C=C\c2ccc3no[n+]([O-])c3c2)cc1 CHEMBL1632289 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 CHEMBL3559609 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(S)nc(N)nc21 CHEMBL3559609 O=C(c1cccs1)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 CHEMBL1278015 CCCC[S+](N)(=O)CCC(N)P(=O)(O)O CHEMBL2010311 [C-]#[N+][C@]12[C@H]3O[C@H]3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C CHEMBL563999 @@ -7344,13 +7791,15 @@ Cn1cc[n+](COCc2cccc3c2CCCC3)c1/C=N/O CHEMBL148961 COc1ncc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C3(OC)CCN(C(=O)OC(C)(C)C)CC3)oc12 CHEMBL359035 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL3559469 COc1ccc2c(c1)c(CC(=O)OCCN(C)/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 CHEMBL229738 +CCOC(=O)c1c(C)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] CHEMBL4850339 +COCCOCCn1c2ccc(F)cc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21 CHEMBL5204342 CS(=O)(Cc1sc(Cl)nc1C(F)(F)F)=NC#N CHEMBL2229004 CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL221667 CCCCCCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCCCCCC)cn2)c2ccc(F)cc2F)c1 CHEMBL1852135 CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl CHEMBL48140 Cn1c(N)[n+](C(=O)OCc2ccccc2)c(=O)c2c1ncn2C(=O)OCc1ccccc1 CHEMBL2003472 C=CCNC(CCC(=O)C=[N+]=[N-])C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O CHEMBL92957 -CN(C)S(C)(=O)=Nc1ccc(-c2nc3[nH]c(O[C@@H]4CO[C@@H]5[C@H](O)CO[C@H]45)nc3cc2Cl)cc1 CHEMBL4113951 +CN(C)S(C)(=O)=Nc1ccc(-c2nc3[nH]c(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)nc3cc2Cl)cc1 CHEMBL4113951 Cc1ccc2oc(-c3cc(NC(=O)CN=[N+]=[N-])ccc3Cl)nc2c1 CHEMBL35453 [N-]=[N+]=N[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL1791023 O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccc2ccccc2c1 CHEMBL2430084 @@ -7369,20 +7818,23 @@ N#CC(c1ccccc1)c1nc2ccc(N)cc2[n+]([O-])c1C(C#N)c1ccccc1 CHEMBL2004823 COC(=O)C(CCC1(C)OCCO1)=[N+]=[N-] CHEMBL1991433 CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 CHEMBL1477027 CCNCc1nc2c3ccccc3[n+]([O-])cc2n1CC(C)(C)O CHEMBL1795689 +CC1(C)Oc2cc(C3(CCCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 CHEMBL5178005 [N-]=[N+]=N[C@@H]1C[C@@H](n2ccc(NO)nc2=O)O[C@H]1CO CHEMBL520712 F[B-](F)(F)c1cc2ccccc2s1 CHEMBL1873879 NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2ccc[n+]([O-])c21 CHEMBL327940 CCCCCCCCCCCCCCCCCc1cc2nc3ccc(N4CCOCC4)cc3sc-2cc1=[N+]1CCOCC1 CHEMBL4301312 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4470959 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4470064 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O)C(F)(F)F CHEMBL5201929 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4470064 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4470959 Cc1cc(N(C)C)c2cc(NC(=O)c3cccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)n3)ccc2[n+]1C CHEMBL2425365 CNc1nc(OC)c2c(n1)n(C)c[n+]2C CHEMBL447157 CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C CHEMBL149230 COc1ccc(C(=O)C[n+]2c(C)n(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3ccccc32)cc1 CHEMBL3747859 Cc1c(C(=O)CN(C)c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827682 CNC(=S)N(C)CCNc1c2ccccc2[nH+]c2ccccc12 CHEMBL488648 -Cc1nn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392148 CC[n+]1cccc2ccc(NC(=O)c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc6ccc[n+](CC)c6c5)cc4)cc3)cc21 CHEMBL3230632 +[N-]=[N+]=NCCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5082603 +Cc1nn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392148 Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1 CHEMBL4559080 COC(=O)c1ccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)cc1 CHEMBL2417922 C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] CHEMBL3260109 @@ -7405,6 +7857,7 @@ CCC[n+]1c2c(n(C)c1C)C(=O)c1ccccc1C2=O CHEMBL4573964 c1ccc([B-]2(c3ccccc3)OC[C@@H]3CCC[NH+]32)cc1 CHEMBL2385997 c1ccc([B-]2(c3ccccc3)OC[C@H]3CCC[NH+]32)cc1 CHEMBL2385998 CC1(C)C(Cc2ccc(Cl)cc2)C(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)cc1 CHEMBL4792376 +CCOC(=O)c1cc(NS(=O)(=O)c2cccc3c2N=S=N3)c[nH]1 CHEMBL4938103 Cc1ccc2c(c1)cc1[nH]c3ccccc3c1[n+]2C CHEMBL373109 CC(=O)Nc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 CHEMBL1516998 COc1cc(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc(OC)c1OC CHEMBL4581209 @@ -7422,8 +7875,8 @@ CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1 CHEMBL2079200 CCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1 CHEMBL268471 CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1 CHEMBL2376443 Cc1c(C(=O)/C=C/C=C/c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1999270 -N#C[BH2-][n+]1ccc(C(=O)NNCc2ccc(F)cc2)cc1 CHEMBL2310963 C=CCc1c(C(=O)OC)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] CHEMBL174636 +N#C[BH2-][n+]1ccc(C(=O)NNCc2ccc(F)cc2)cc1 CHEMBL2310963 CCN[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627170 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(Cl)c(Cl)c4)cc3)c(=O)oc12 CHEMBL2206122 CC1(Cc2ccccc2)[N+]([O-])=c2ccccc2=[N+]1[O-] CHEMBL569335 @@ -7438,12 +7891,14 @@ CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(F)cc1)[n+]1ccc(N(C)C)cc1 CHEMBL2435002 [O-][n+]1nc(NC2CC2)[n+]([O-])c2ccccc21 CHEMBL214298 CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OC)cc(C(C)C)c1 CHEMBL3644438 Brc1ccc2ns[s+]c2c1 CHEMBL2008364 +CCCCn1c2c([n+](Cc3ccccc3)c1C)C(=O)c1ccccc1C2=O CHEMBL4856889 [C-]#[N+]C1C(C)=NC2=C(C(=O)OCC2(C)C)C1c1ccc2n[nH]c(C)c2c1 CHEMBL3685753 Cc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4161633 O=C([N-]c1c(-c2ccccc2)sc2cccc[n+]12)c1ccccc1 CHEMBL43781 C[n+]1ccn(COCCCBr)c1/C=N/O CHEMBL284913 C[n+]1c2ccccc2c(-c2ccccc2)c2[nH]c3ccccc3c21 CHEMBL424964 -C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105037 +C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105037 +C[n+]1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL3093849 Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCCCC3)c1 CHEMBL1501102 [N-]=[N+]=N[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 CHEMBL4464279 [N-]=[N+]=N[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 CHEMBL4444783 @@ -7451,7 +7906,6 @@ CCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc(OC)cc3)c21 CHEMBL488264 CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1 CHEMBL1078413 CC1=CN(c2ccccc2)S2=C1c1sc3c(c1N2c1ccc(Br)cc1)CCCC3 CHEMBL1979793 CN1CCN(Cc2c([O-])on[n+]2-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C)CC4)cc3)cc2)CC1 CHEMBL2282174 -C[n+]1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL3093849 CCCCCN1/C(=C\C=C\c2n(CCCCC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21 CHEMBL584828 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(O)cc1 CHEMBL2335345 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1 CHEMBL1906225 @@ -7478,15 +7932,16 @@ O=C(NCCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])C(F)(F)F CHEMBL462218 COc1ccc(C(=O)C[n+]2c(C)n(Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 CHEMBL4116116 Cc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL139369 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4)cc3)c(=O)oc12 CHEMBL2206120 -COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3ccc(N=[N+]=[N-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O CHEMBL311243 +COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3ccc(N=[N+]=[N-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O CHEMBL311243 COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](CC(=O)c4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2 CHEMBL4452461 -CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2181669 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2220523 -CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL995 +CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2181669 +CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 CHEMBL995 Cc1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccccn2)cc1 CHEMBL4540227 -COc1ccc(C(=O)C[n+]2ccn([C@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@@H]5C[C@@]354)c2)cc1 CHEMBL4568350 +COc1ccc(C(=O)C[n+]2ccn([C@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@@H]5C[C@]534)c2)cc1 CHEMBL4568350 N#C[N-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc21 CHEMBL95776 COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2c(OC)c1 CHEMBL516403 +CCc1nc(C2CC2)cc2c1[n+](Cc1ccccc1)c1ccc(Br)cn21 CHEMBL4870591 c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1 CHEMBL2298808 CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccc(F)cc3)c(C)c21 CHEMBL2164704 OCc1ccc[n+](/C(C([S-])=Nc2ccc(SC(F)F)cc2)=C(/O)c2ccc(Cl)s2)c1 CHEMBL1387115 @@ -7505,14 +7960,16 @@ C[n+]1cccc2c1nc1ccc3cc([N+](=O)[O-])ccc3n12 CHEMBL1806784 Nc1cc[n+](Cc2ccc(CCCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL334348 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCOCC5)cc4)cc3)C[C@H]12 CHEMBL303401 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-] CHEMBL1774821 +[N-]=[N+]=Nc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 CHEMBL5205744 CCCCN1C(=O)CC(=O)[n+]2ccsc21 CHEMBL160476 CN(C)c1ccc(C2N(Cc3ccccc3)CC(c3ccc([N+](=O)[O-])cc3)=[N+]2[O-])cc1 CHEMBL245489 CCn1c(N)[n+](CC(=O)Nc2ccc(SC(F)F)cc2)c2ccccc21 CHEMBL1566118 CN(C)c1ccc(-c2sc3cccc[n+]3c2[O-])cc1 CHEMBL297860 +[N-]=[N+]=NCCOCCOCCOCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5094594 COc1ccc([N+]2=C3CCc4ccccc4N3CC2(C)O)cc1 CHEMBL1460749 Cc1ccc2c([N+](=O)[O-])cc[n+]([O-])c2c1 CHEMBL3244946 -[N-]=[N+]=Nc1ccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)cc1I CHEMBL2114224 -[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)cc1I CHEMBL90450 +[N-]=[N+]=Nc1ccc(CC[C@@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1I CHEMBL2114224 +[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1I CHEMBL90450 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O CHEMBL511226 [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)/C=C(\O)C(=O)O)c1 CHEMBL574315 CSc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL390165 @@ -7526,7 +7983,9 @@ Fc1ccc(-[n+]2c[nH]c3ncncc32)cc1 CHEMBL175817 CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1807206 CCOC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-] CHEMBL3943455 Clc1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1 CHEMBL403289 +Cc1ccc([N+]2=Cc3c(c4ccccc4n3C)CC2)cc1 CHEMBL5202857 CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccn(C)c3)c2)c1OC CHEMBL46762 +COc1ccc(C2=NC3=S(N2c2ccccc2)N(C(C)=O)C(C(Cl)(Cl)Cl)N3c2ccccc2)cc1 CHEMBL4889750 [N-]=[N+]=NC(CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3142425 CCCC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12 CHEMBL598402 CN(Cc1ccccc1)c1nc(=[N+](C)C)ss1 CHEMBL1976602 @@ -7541,9 +8000,11 @@ COC(=O)/C(=C/C=C/c1ccccc1)CN=[N+]=[N-] CHEMBL2147815 COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1 CHEMBL157622 CN(C)C(=O)n1nnc(CNC(=O)c2ccc(N=[N+]=[N-])c(I)c2)n1 CHEMBL453042 Fc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1 CHEMBL602833 +CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccc3c(c2)CCC3)c1 CHEMBL5183394 Cc1ccc(-c2nn(-c3ccccc3)cc2CN=[N+]=[N-])cc1 CHEMBL4218017 CCc1cc2c3c(cc[n+]2nc1CC)[nH]c1ccccc13 CHEMBL32587 C/C(=C\C[n+]1cn(C)c2ncnc(N)c21)CCCC(C)CCCC(C)CCCC(C)C CHEMBL394697 +C[n+]1ccccc1-c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1 CHEMBL5222829 CC(=O)C1(C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)CC1 CHEMBL2000282 CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)O[C@H](C)OC(=O)C(C)(C)C CHEMBL4090102 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)NC(C)(C)CO)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4114148 @@ -7554,19 +8015,20 @@ CCCCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4300842 c1ccc(C[n+]2c(-c3ccccc3)cn3c2SCCC3)cc1 CHEMBL1613581 [O-][n+]1nn(Cc2ccccc2)cc1Br CHEMBL2071157 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(OC)c(OC)c3)c[n+]12 CHEMBL3426206 -CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091927 +CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091927 CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1 CHEMBL2079515 -COc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326637 O=c1c2cccnc2[s+]([O-])n1Cc1ccc(Cl)c(Cl)c1 CHEMBL1795625 +COc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326637 CN(CCN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1)C(=O)c1ccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc1 CHEMBL4300752 CC(C)[n+]1ccn(CC(O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL164299 -[S-]c1nnc(Cc2nc(-c3cnccn3)no2)n1CCCc1ccccc1 CHEMBL1270372 [O-][n+]1nc2c(-c3nc[nH]n3)cnn2c2cc(Cl)ccc21 CHEMBL71919 +[S-]c1nnc(Cc2nc(-c3cnccn3)no2)n1CCCc1ccccc1 CHEMBL1270372 +C[S@@](=N)(=O)CC[C@H](N)P(=O)(O)O CHEMBL1742015 CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN=[N+]=[N-])[C@@H]2CC1 CHEMBL2206428 CCOc1ccc(C(=O)C[n+]2ccn(C)c2)cc1 CHEMBL76655 O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl CHEMBL1359155 Cc1ccc2c(c1)[n+]([O-])c(C)n2O CHEMBL377053 -Cc1cc(C)n2c1C=C1C=CC(NCC(=O)NCCCn3nc(C(=O)N[C@@H]4C[C@@H]5CCC[C@H](C4)N5C)c4ccccc43)=[N+]1[B-]2(F)F CHEMBL3084719 +Cc1cc(C)n2c1C=C1C=CC(NCC(=O)NCCCn3nc(C(=O)N[C@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)=[N+]1[B-]2(F)F CHEMBL3084719 C[n+]1c2ccc(Cl)cc2cc2[nH]c3ccccc3c21 CHEMBL365520 COc1ccc(NCc2n[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1 CHEMBL1376142 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1cc(CNC2=[N+]3C(=C(c4ccccc4)c4ccc(Cl)n4[B-]3(F)F)C=C2)nn1 CHEMBL4080581 @@ -7593,6 +8055,7 @@ CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 CHEMBL2219798 Cc1c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2005819 C/C=C1\CN(C)CC[C@]23C(=O)C[C@@H]1[C@H]1CO[C@H](OC)C(=O)N(c4ccccc42)[C@@H]13 CHEMBL2262649 +O=c1cc(C[n+]2cn(Cc3ccc4ccccc4c3)c3ccccc32)c2ccc(O)cc2o1 CHEMBL5194812 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(C)cc3)cc1)C2 CHEMBL4117433 [C-]#[N+][C@@H]1C[C@@H](N(C)C2COC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 CHEMBL3647814 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCN CHEMBL263270 @@ -7608,23 +8071,26 @@ CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(N3CCC(N4CCOCC4)CC3)cc2[n+]1[O-] CHEMBL3752 NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CCN)c3C(=O)C1=O)C2=O CHEMBL1160504 CN(C)c1cc[n+](Cc2ccc(-c3ccc(COc4cccc(N)c4)cc3)cc2)cc1 CHEMBL2441700 CCCN1CCC(=O)N(CCN=[N+]=[N-])CC1 CHEMBL1590369 +C[C@@H](CC(=O)NS(=O)(=O)c1cccc2c1N=S=N2)C1CC1 CHEMBL4965444 CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(NC(=O)CCCC(=O)O)cc21 CHEMBL392726 N#C[BH2-][n+]1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cnc5c(N)ncnc54)OC3CO)O2)c2nc(N)[nH]c(=O)c21 CHEMBL2310999 CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(OC)ccc2[n+]1C CHEMBL379647 CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL1682530 +COCCOCCOCC1=C2C(C)=CC(/C=C/c3ccc(N(C)C)cc3)=[N+]2[B-](F)(F)n2c(/C=C/c3ccc(N(C)C)cc3)cc(C)c21 CHEMBL5188226 O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-] CHEMBL3793410 N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL2430626 COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccc(Cl)cc3)n2)ccc1OCc1ccccc1 CHEMBL270823 CC1=CC(C)=[N+]2C1=C(c1ccc([N+](C)(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL4102702 [N-]=[N+]=NCCOCCOCCOCCn1nncc1CCl CHEMBL4454794 Clc1cccc(-c2nn(-c3ccc(OCc4ccccc4)cc3)[n+](-c3ccccc3)n2)c1 CHEMBL258149 -Cc1cn([C@H]2CC[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL2115339 Cc1cn([C@H]2CC[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL2114392 +Cc1cn([C@H]2CC[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL2115339 CC1=CC(C)=[N+]2C1=C(c1ccc(NC(=O)c3ccc(C(c4cc5c(cc4O)OCO5)N4CCCCC4)cc3)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL4753665 CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 CHEMBL2448536 O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)[N-]1 CHEMBL212319 NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H]([N-]C(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)cc1 CHEMBL3142525 CN(C)c1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 CHEMBL4291432 +N#C/C(=N\[O-])c1ccccc1 CHEMBL5088696 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)NCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL163722 O=C(O)c1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244954 Cc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])CC2C(=O)N[C@H](C=O)Cc2ccccc2)cc1 CHEMBL115073 @@ -7639,7 +8105,7 @@ O=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1 CHEMBL1457245 CCN(CC)[c+]1sc2c(s1)C(c1ccc(Br)cc1)Oc1ccc(Cl)cc1-2 CHEMBL3814201 Cc1c(C(=O)NN=C2CCCCC2)[n+]([O-])cn1Cc1ccccc1 CHEMBL2386435 Cc1c(C(=O)CSc2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827182 -CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091926 +CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091926 CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 CHEMBL1466766 CC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 CHEMBL521978 CC(C)CNc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL308691 @@ -7666,6 +8132,7 @@ CCCCCCCCCC(O)C[N+](C)(C)[BH2-]C#N CHEMBL501805 CN(CCc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884092 CCOC(=O)C1(C(=O)OCC)CC2=C(C=CC3=C(C=C2)CC(C(=O)OCC)(C(=O)OCC)C3)C1 CHEMBL1907973 Cc1c(C)[n+]([O-])c(-c2cccs2)c(C)[n+]1[O-] CHEMBL1569584 +CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O CHEMBL5080823 CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1nn[n-]n1 CHEMBL358715 Nc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1992014 Cc1cc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)cc1 CHEMBL1350532 @@ -7678,6 +8145,8 @@ Nc1nc([O-])c2ncn(COCCO)c2n1 CHEMBL1200380 CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](CCSC)C(=O)OCC)[n+](Cc3ccccc3)cc21 CHEMBL1095590 [N-]=[N+]=NC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O CHEMBL1480867 C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1 CHEMBL1923936 +Cn1c[n+](CC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4875232 +CCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12 CHEMBL5183527 CCCCCCCCCCC[N+](C)(C)[BH-](Br)C#N CHEMBL445296 [N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)nc(F)nn23)[C@H](F)[C@@H]1O CHEMBL3608439 N#[N+]/C=C(\[O-])CC[C@H](N)C(=O)O CHEMBL4303391 @@ -7690,8 +8159,8 @@ CNc1n[s+]([O-])nc1NCCSCc1ccc(CN(C)C)o1 CHEMBL294049 COc1cc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc(OC)c1OC CHEMBL4116763 [O-][n+]1nc(CCCN2CCOCC2)[n+]([O-])c2ccccc21 CHEMBL241433 CC1(C)[N+]([O-])=c2ccc(COc3ccc(C=O)cc3)cc2=[N+]1[O-] CHEMBL1632060 -CNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL103070 CC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4CC)cc3)cc2)cc1 CHEMBL3306595 +CNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL103070 CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4555232 CN(C)c1ccc2nc3ccc(N4CCSCC4)cc3[o+]c2c1 CHEMBL482495 [N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1O CHEMBL1765126 @@ -7704,7 +8173,7 @@ ClCCN1CC[N+](c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)=N1 CHEMBL4117411 COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(F)cc3s2)cc1 CHEMBL2297388 Cn1c[n+](Cc2ccc(/C=N/NC3=NCCN3)cc2)c2ccccc21 CHEMBL321496 c1cc2cc(c1)CNc1cc[n+](c3ccccc13)Cc1cccc(c1)C[n+]1ccc(c3ccccc31)NC2 CHEMBL341700 -CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=[N+]=[N-])C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3138301 +CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=[N+]=[N-])C(=O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3138301 CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1 CHEMBL2079513 CN1c2ccccc2-c2c3c1cccc3c1ccccc1[n+]2C CHEMBL157766 Cc1cn(C2CC(/[N+]([O-])=N\Nc3ccc([N+](=O)[O-])cc3)C(CO)O2)c(=O)[nH]c1=O CHEMBL1984287 @@ -7714,11 +8183,12 @@ C[n+]1ccn(CCN2CCOCC2)c1/C=N/O CHEMBL28183 CCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12 CHEMBL3787784 CC(=O)Nc1nn2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)nc2c1-c1cnn(C)c1 CHEMBL4743136 CNP(=O)(CCl)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1914565 -CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091943 +CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091943 CC(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774862 [C-]#[N+]c1ccccc1-c1ccccc1 CHEMBL3612071 [O-][s+]1c2ccc(N(CCCl)CCCl)cc2c2cc(N(CCCl)CCCl)ccc21 CHEMBL277055 CCSC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL558006 +Cc1c(Br)cc2c(nc3n2[C@H]2OC[C@H](N=[N+]=[N-])[C@H]2OC3)c1Br CHEMBL4848855 CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1 CHEMBL593913 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3F)[C@H]2SC1 CHEMBL239223 Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 CHEMBL4546391 @@ -7735,14 +8205,15 @@ Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)P(=O)(O)P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL3110 CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21 CHEMBL278135 CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4303023 Cc1c2cc[n+](CCOCCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3290751 -O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2 CHEMBL1235421 CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(NCc3ccc(OC)c(Cl)c3)[nH]c3nncc-3c2n1 CHEMBL309849 +O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2 CHEMBL1235421 +CC1=CC(C)=[N+]2C1=C(CCCN1CCNc3ccccc31)c1c(C)cc(/C=C/c3ccc(N(C)C)s3)n1[B-]2(F)F CHEMBL5180854 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc(Cl)cc2)n1 CHEMBL2253225 NS(=O)(=O)c1cc2c(cc1Cl)N=C(CCC(=O)O)N=S2(=O)O CHEMBL1369026 O=C=C=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1980626 CN(C)c1cc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 CHEMBL1359347 O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL238061 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C=C(C)[C@@H](C)[C@H]4CC[C@H]1[C@@H]2[C@@H]43 CHEMBL169913 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@H]4[C@H](CC[C@@H]31)[C@H](C)C(C)=C[C@@H]4C[C@@H]2C CHEMBL169913 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4n(C)nc[n+]4C)C3)[C@H](C)[C@H]12 CHEMBL283048 CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21 CHEMBL1350768 C[n+]1c(-c2ccc(/C=N/NC(=N)N3CCSC3)cc2)cn2ccccc21 CHEMBL317201 @@ -7762,25 +8233,30 @@ NC(=O)CCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL76003 CN(C)CCOc1ccc2c(c1)n1nccc1n[n+]2[O-] CHEMBL485380 CC(C)C[C@H](NC(=O)[C@H]1N[C@H](CN=[N+]=[N-])C[C@@H]1CN=[N+]=[N-])C(=O)NCC(N)=O CHEMBL2436130 CC(C)C[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(N)=O CHEMBL3040615 +c1ccc(-c2c[nH]c3scc[n+]23)cc1 CHEMBL4946314 c1ccc2cc(Cn3cc[n+](CCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4779498 CCCCCCCCCCCCCCCCOC[C@H](CN=[N+]=[N-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N CHEMBL4214136 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Oc3ccncc3)O2)c(=O)[nH]c1=O CHEMBL551704 +C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 CHEMBL2220681 +C[n+]1c(-c2ccc(/C=N/NC(=O)c3ccc(C(=O)N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 CHEMBL2008020 c1c[n+]2ccc1NCCCCCNc1cc[n+](cc1)CCCCC2 CHEMBL3361139 [N-]=[N+]=NCC(O)CN=[N+]=[N-] CHEMBL1741566 CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccccc4)on3)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3589337 -C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 CHEMBL2220681 -C[n+]1c(-c2ccc(/C=N/NC(=O)c3ccc(C(=O)N/N=C/c4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21 CHEMBL2008020 +CCn1c[n+](CC(=O)c2ccc(Cl)cc2Cl)cn1 CHEMBL4901172 C[n+]1cc2c(c3ccccc31)Nc1ccc(N3CCCCC3)cc1S2 CHEMBL4302024 Cc1c(-c2ccccc2)n(O)c(-c2ccc(N(C)C)cc2)[n+]1[O-] CHEMBL2361742 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(Br)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL2417923 +C[n+]1cn(CC(=O)Nc2ccccc2)c2ccccc21 CHEMBL4901496 [C-]#[N+]c1ccccc1CN1C(=O)C2(NC1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 CHEMBL3903027 CCOC(=O)n1n[n+]([O-])c2ccccc21 CHEMBL1734008 Cc1n(C(C)C)c2c([n+]1C1CC1)C(=O)c1ccccc1C2=O CHEMBL4528333 [O-][s+]1nc(N2CCNCC2)c2ccccc21 CHEMBL1155 +CCCC1=[N+](CCc2ccccc2)C(C)(CCC(=O)c2ccccc2N)C(NCc2ccccc2)=C1 CHEMBL5177411 CC[n+]1c(C)cc2c([nH]c3ccccc32)c1C CHEMBL578731 C[n+]1c2ccccc2c(NCCN2CCOCC2)c2oc3ccc(OCCC[N+](C)(C)C)cc3c21 CHEMBL4116135 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21 CHEMBL4592498 CC1(C)[N+]([O-])=c2ccc(/C=N/O)cc2=[N+]1[O-] CHEMBL207658 +CC(C)COC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5176308 CC1(C)N(O)C(c2ccccc2)=[N+]([O-])C1(C)C CHEMBL494200 CCCCn1cc(CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(C)(C)O[C@@H]23)nn1 CHEMBL4458192 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C CHEMBL2347323 @@ -7788,21 +8264,23 @@ COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C CHEMB O=C(O)COc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-] CHEMBL4208953 CN(C)c1ccc2nc3ccc(N4CCOCC4)cc3[o+]c2c1 CHEMBL520124 CN(C)C(=O)Oc1cccc(-c2cn3ccccc3[n+]2C)c1 CHEMBL1082747 -CC(=O)N1[C@H](C(=O)C=[N+]=[N-])CS[C@@H]1c1ccc(C)cc1 CHEMBL3277556 +CC(=O)N1[C@@H](c2ccc(C)cc2)SC[C@H]1C(=O)C=[N+]=[N-] CHEMBL3277556 CC1C(=O)N2C=CSC2=[N+](c2ccccc2)C1=O CHEMBL24826 CC[n+]1c(C)n(Cc2ccccc2)c2ccc(Cl)cc21 CHEMBL1711351 c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCCCN1 CHEMBL116260 COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(C)=O CHEMBL470415 -[N-]=[N+]=NC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O CHEMBL4796331 COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCOCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1 CHEMBL4176400 +[N-]=[N+]=NC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O CHEMBL4796331 CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Cl)cc2)cc1 CHEMBL2435003 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C(F)F)cc1)C=C2C CHEMBL5074337 CCCCC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL441336 C=CCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1982677 CN(CCO)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL4289484 CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCN(C)C)CC4)c4ccccc4[n+]3C)ccc21 CHEMBL3425905 -C[n+]1c(/C=C/c2ccc(/C=N/NC(=N)N)cc2)cn2ccccc21 CHEMBL318793 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(=O)OC)o1 CHEMBL4301828 +C[n+]1c(/C=C/c2ccc(/C=N/NC(=N)N)cc2)cn2ccccc21 CHEMBL318793 CCCNc1cc2[s+]c3cc(N(CC)CC)ccc3nc2c2ccc(C)nc12 CHEMBL4471206 +CC(C)(C)c1cc2c(nc3ccc(-c4cc[n+](Cc5ccccc5)cc4)cn32)c(-c2ccccc2)n1 CHEMBL4847897 Nc1c2nc(Br)n3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3C[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350985 CC(=O)N[C@@H](CSC/C=C(\C)CCC=C(C)C)C(=O)C=[N+]=[N-] CHEMBL150391 Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)sc1C CHEMBL272092 @@ -7826,20 +8304,23 @@ CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[se+]c(-c3ccc(N(C)C)cc3)c2)cc1 CHEMBL129077 Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] CHEMBL1254959 [O-]c1on[s+]c1-c1ccc(F)cc1 CHEMBL4225231 C[C@@H]1N[C@@H](c2cn(-c3ccc(S(=O)(=O)c4ccc(N=[N+]=[N-])cc4)cc3)nn2)[C@H](O)[C@@H]1O CHEMBL4277549 +CCCCCCCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4857802 CC12CCCCC1(Br)[N+]([O-])=[N+]2[O-] CHEMBL268520 CCCCc1ncc(CCCOc2ccc(CC3SC(=O)[N-]C3=O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL4277192 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCCCCCCBr)c1=O CHEMBL298293 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O CHEMBL98867 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(Cl)cc1Cl CHEMBL2311008 -CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(N)=O)[C@@H]21 CHEMBL3105029 +CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(N)=O)CC[C@H]3[C@H]12 CHEMBL3105029 O=C1CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1 CHEMBL3666825 O=C([N-]c1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1O CHEMBL2028350 CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccccc21 CHEMBL1442155 CC1(C)C(Cc2ccc([N+](=O)[O-])cc2)C(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4741972 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5nnnc5C)cn4)C[C@H]3CO2)c1C CHEMBL3984656 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5ccc6ccccc6c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C CHEMBL4455541 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5ccc6ccccc6c5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C CHEMBL4455541 CCCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1689487 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cccc(OC)c3)CCCN21 CHEMBL4846001 CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccn(C)c2)c1)OC CHEMBL295639 +CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] CHEMBL4859556 COc1ccc2cc3[n+](cc2c1NCCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915209 Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)cs1 CHEMBL3142520 CCOC(=O)[N-]c1ccc(S(=O)(=O)OC)cc1 CHEMBL2079816 @@ -7849,23 +8330,28 @@ CCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1 CHEMBL3925779 N#CSc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392150 CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1 CHEMBL3188037 COc1ccc2c(c1)[n+]([O-])c1c(=O)nc(N3CCCCC3)nc-1n2C CHEMBL408789 +C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)c2oc3ccccc3c21 CHEMBL5175786 NS(=O)(=O)c1cc2c(cc1Cl)N=CN[S+]2(=O)[O-] CHEMBL3392493 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O CHEMBL449407 [N-]=[N+]=NC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O CHEMBL612189 +COc1cccc(Cn2c(-c3ccccc3)c(-c3ccccc3)[n+](Cc3ccccc3)c2C)c1 CHEMBL5096047 CC(=O)c1c(C(F)(F)F)nc2cc(F)c(N3CCSCC3)cc2[n+]1[O-] CHEMBL3793426 Cc1nc2c(c[n+]1[O-])C[N+]([O-])=C(c1ccccc1Cl)c1cc(Cl)ccc1-2 CHEMBL290636 CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4300092 +CCCCCCCCn1c2c([n+](CCCCCCCC)c1C)C(=O)c1cccnc1C2=O CHEMBL4849177 [N-]=[N+]=NC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O CHEMBL1974001 C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL344648 Cc1ccccc1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425332 Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C(C)C CHEMBL3925786 COC(=O)CN1CCOCCOCCOCCOc2cc(C3=C4C(C)=CC(C)=[N+]4[B-](F)(F)n4c(C)cc(C)c43)ccc21 CHEMBL1169456 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C(C)c4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C CHEMBL3956833 +CC(C)NC(=O)c1ccc(C/N=[N+](/C)[O-])cc1 CHEMBL5095394 +[O-][s+]1nc(Nc2cc(Br)cc(Br)c2)c2ccccc21 CHEMBL4869638 [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(OC)c1F CHEMBL3659143 C[n+]1ccn(COCCC[Si](C)(C)C)c1/C=N/O CHEMBL30217 C[S+](=N)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 CHEMBL2029168 CCCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL502650 -Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccc(O)cc21 CHEMBL2373173 +Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3c2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5191211 CN1c2ccccc2-c2c3c1cccc3c1cc(/C=C/C(=O)N3CCOCC3)ccc1[n+]2C CHEMBL224806 Cc1cc(C)cc(N/C([S-])=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccccc2)c1 CHEMBL1538588 [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-] CHEMBL2021421 @@ -7881,7 +8367,7 @@ CC(=O)OCCCc1cc2c3c([n+](C)c4ccc(/C=C/C(=O)N5CCOCC5)cc4c3c1)-c1ccccc1N2C CHEMBL22 CC(=O)N[C@@H](COCCN=[N+]=[N-])C(=O)NCc1ccc(N=C=S)cc1 CHEMBL1091121 CC(=O)N[C@H](COCCN=[N+]=[N-])C(=O)NCc1ccc(N=C=S)cc1 CHEMBL1090773 N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])cc1)NCCCCOc1cccc(CN2CCCCC2)c1 CHEMBL70332 -[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)cc1 CHEMBL88974 +[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1 CHEMBL88974 CCOc1ccc(Cc2nc3cc([N+]#N)ccc3n2CCN(CC)CC)cc1 CHEMBL81465 C=C/[N+]([O-])=N/CCCCCCCCn1cc(C2CC2)nn1 CHEMBL4538889 CCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1644456 @@ -7905,8 +8391,8 @@ Cc1cccc(-[n+]2c(C)cc(C)c3c(=O)[nH]c(=O)[nH]c32)c1 CHEMBL1464236 [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O CHEMBL348089 COc1cc(NC(C)CCCNC(=O)c2c(C)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])c2ncccc2c1 CHEMBL4286180 O=S(=O)(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 CHEMBL568168 -O=S(=O)(C=Cc1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 CHEMBL2094010 O=S(=O)(/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 CHEMBL568613 +O=S(=O)(C=Cc1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 CHEMBL2094010 COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O CHEMBL3629898 CN1C2CCC1C1COC(=O)Cc3ccc(cc3)CC(=O)Nc3ccc(cc3)C1C2 CHEMBL211396 c1ccc(-c2[o+]c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 CHEMBL1967384 @@ -7914,8 +8400,8 @@ CN(/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 CHEMBL2094763 CCCCCCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccc(C(C)(C)C)cc1 CHEMBL4302196 CCN1/C(=C/C=c2/c(=O)n(CC)/c(=C/c3sc4c5ccccc5ccc4[n+]3CC)n2CC)Sc2ccc3ccccc3c21 CHEMBL319655 Cc1ccc2c(-c3cc[n+](C)cc3)c3ccccc3c(-c3cc[n+](C)cc3)c2c1 CHEMBL4648179 -[N-]=[N+]=Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 CHEMBL2348121 [N-]=[N+]=Nc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C(F)(F)F)o2)cc1 CHEMBL4460816 +[N-]=[N+]=Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 CHEMBL2348121 CCc1cc2c3[nH]c4c([N+](=O)[O-])cccc4c3cc[n+]2nc1CC CHEMBL314038 CCOc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)[s+]c2ccccc12 CHEMBL2006360 CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)C[N+](C)(C)C)cc1 CHEMBL435056 @@ -7927,13 +8413,14 @@ Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1cc(Br)c(cc1O)CC2 CHEMBL3818947 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)N3CCOCC3)O2)c(=O)[nH]c1=O CHEMBL299134 CCCC[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21 CHEMBL2335325 CN(C)c1ccc(/C=C/c2sc3ccc(Cc4ccccc4)c(Cc4ccccc4)c3[n+]2C)cc1 CHEMBL1945467 +CCCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4160568 +CC(=O)c1c(C)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] CHEMBL4878855 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C[Se]c3cccc4ccccc34)O2)c(=O)[nH]c1=O CHEMBL3422524 Cc1cc(-c2ccn3nc(N)c(-c4nc[nH]n4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL4740456 -CCCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4160568 CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL3091938 COCCCn1c(CN2C(=O)/C(=[N+](/[O-])C(C)C)c3ccccc32)nc2ccccc21 CHEMBL561801 CCCC[n+]1nn(CCCCCCn2n[n+](CCCC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O CHEMBL4117450 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4531842 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccc7ccccc7c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4531842 CC[n+]1c(/C=C(\C)Nc2ccccc2)sc2ccccc21 CHEMBL191746 O=[N+]([O-])c1cc[n+]([O-])c2c(F)cccc12 CHEMBL3244932 Cc1ccc([S+]([O-])(=NC(=O)Nc2ccc(Cl)cc2)NCC(C)C)cc1 CHEMBL1627217 @@ -7943,8 +8430,10 @@ CCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23 CHEMBL3746478 C[n+]1c(/C=C/c2c[nH]c3cc(F)ccc23)cc(N)c2ccccc21 CHEMBL2419445 CN(C)c1cc[n+](Cc2ccc(CCc3ccc(COc4cccc(N)c4)cc3)cc2)cc1 CHEMBL2441701 [O-][N+]([O-])=Cc1cccc[n+]1Cc1ccc(Cl)cc1 CHEMBL1418807 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(C(F)(F)F)cc2)C(=O)O)cc1 CHEMBL5072994 O=[Se](=O)(c1ccc(Cl)cc1)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 CHEMBL2229345 CCC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CCC(C)C)cccc23)C(=O)C1=O CHEMBL17839 +CC(C)Cn1c[n+](CC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4853773 C#CC[n+]1ccn(CC(=O)N(C)C)c1 CHEMBL1457072 O=C1[N-]C(=O)C(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1 CHEMBL3989578 B[P@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)(O)O CHEMBL4300169 @@ -7952,7 +8441,6 @@ B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O- Cn1cccc1C(=O)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 CHEMBL260124 CCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C CHEMBL3218616 [C-]#[N+]c1ccc(/C=C/c2cccnc2)cc1 CHEMBL3612391 -Clc1ccc([I+]c2cccs2)cc1 CHEMBL2111009 CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)OCCCN=[N+]=[N-])O2 CHEMBL3613039 CN(C)/[N+]([O-])=N\Oc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL211333 CN(C)/[N+]([O-])=N/Oc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL1879446 @@ -7981,6 +8469,7 @@ Cc1cccc2c1c(/C=C1\Sc3ccccc3N1C)cc[n+]2C CHEMBL4439628 CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C(C)C)cc2[n+]1[O-] CHEMBL241201 CC(C)Nc1nc(-c2ccc(N3CCOCC3)[n+]([O-])c2)cc2ncn(C)c(=O)c12 CHEMBL3641271 CCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C CHEMBL4743688 +CC[n+]1c(C)n(C2CCCCC2)c2ccc(C(=O)OC)cc21 CHEMBL4922247 C=CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL551574 COc1cccc2c1N(CCCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21 CHEMBL4522044 [N-]=[N+]=NCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O CHEMBL4787701 @@ -8017,8 +8506,9 @@ CCOc1ccc(-c2cn3c([n+]2Cc2ccccc2)SCCC3)cc1 CHEMBL602624 CCCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccccc21 CHEMBL373330 CN(C)c1nc(N)c(-c2nc(N)[n+](C)o2)nc1Cl CHEMBL39087 CCN1/C(=C\C=C2CC[n+]3c2n(CC)c2cc4ccccc4cc23)Oc2ccccc21 CHEMBL23533 -CC(=O)N1c2ccccc2[C@@H]2[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]2O)[C@H]1c1cccc(Br)c1 CHEMBL4214455 +CC(=O)N1c2ccccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1c1cccc(Br)c1 CHEMBL4214455 COc1ccc(/C=N/NC(=O)c2c(C)n(Cc3ccccc3)c[n+]2[O-])cc1 CHEMBL2386437 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc3c(c2)n(C)c(=O)n3C)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4956326 CCCCOC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL102277 COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL550429 CCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1 CHEMBL2335322 @@ -8026,8 +8516,8 @@ O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1 CHEMBL244774 Cn1c(N=[N+]=[N-])cc(=O)n(C)c1=O CHEMBL2004672 COc1cccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)c1 CHEMBL3318403 Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928565 -C[C@H]1OP(=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-] CHEMBL1863760 CC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3)cc2)c(N)nc1N CHEMBL3230802 +C[C@H]1OP(=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-] CHEMBL1863760 [N-]=[N+]=NC[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O CHEMBL3351129 [N-]=[N+]=NC[C@]1(O)OC(CO)C(O)C(O)C1O CHEMBL107914 [N-]=[N+]=NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CHEMBL132143 @@ -8038,17 +8528,21 @@ CCC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 CHEMBL1928553 CCn1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2cc(C)ccc21 CHEMBL390084 CN(C)CCNC(=O)c1cccc2c1nc1ccccc1[n+]2[O-] CHEMBL355559 c1ccc(-c2cs[s+]c2)cc1 CHEMBL1979777 +N#Cc1ccc2nc(-c3ccc(Br)cc3)[n+]([O-])n2c1 CHEMBL5183442 Brc1ccc(-c2cn3c([n+]2Cc2ccccc2)SCCC3)cc1 CHEMBL577204 O=c1[nH]c(=S)[n-]cc1I CHEMBL2105874 CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21 CHEMBL1466570 O=C(O)c1ccc2c(c1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1 CHEMBL4299722 +CCC(C)n1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4854751 C[N+](C)(C)[BH2-]C#N CHEMBL501124 O=[N+]([O-])c1ccc(C2=[N+]([O-])C(c3ccccc3)N(C3CCCCC3)C2)cc1 CHEMBL245280 Cc1n(O)c2ccc(Br)cc2[n+]1[O-] CHEMBL210843 +CC1=CC(C)=[N+]2C1=C(COC(=O)/N=C(\N)c1ccc(-c3[nH]c4cc(C(=N)N)ccc4c3Br)cc1)c1c(C)cc(C)n1[B-]2(C)C CHEMBL5190840 Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC2=NCCN2)cc1 CHEMBL103493 O=C(Nc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 CHEMBL172823 CCCC[n+]1c(-c2ccc([N+](=O)[O-])cc2)cn2cccnc21 CHEMBL1649876 c1cc2nnc1SCCCSc1ccc(nn1)SCCCSc1ccc(nn1)SCCCS2 CHEMBL2000586 +CC(C)Cn1c[n+](CC(=O)c2ccc(Br)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4850238 Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2 CHEMBL583558 Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2105178 O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 CHEMBL3247919 @@ -8056,12 +8550,13 @@ Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 CHEMBL1 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)c(F)c1 CHEMBL339205 CCCCNc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL304347 CC[O+](CC)[B-](F)(F)F CHEMBL1710835 +NC(=O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O CHEMBL5183858 C[N+](C)([BH2-]C#N)CCCCCCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL460477 c1ccc2cc3[s+]snc3cc2c1 CHEMBL1996821 Cc1noc(C)c1Cn1cc(C)c2ccc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)cc21 CHEMBL104780 COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1 CHEMBL1200470 -COc1ccc2[n-]c([S@](=O)Cc3ncc(C)c(OC)c3C)nc2c1 CHEMBL4082704 COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1 CHEMBL1567328 +COc1ccc2[n-]c([S@](=O)Cc3ncc(C)c(OC)c3C)nc2c1 CHEMBL4082704 COc1cc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC CHEMBL4456422 [C-]#[N+]c1ccccc1CCc1ccccc1 CHEMBL3612403 [N-]=[N+]=CC(=O)OCC(N)C(=O)O CHEMBL1651884 @@ -8096,6 +8591,7 @@ NCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL3559446 Cc1ccc2c(c1)=[N+]([O-])C(C)[N+]=2[O-] CHEMBL1632063 CC(C)(C)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O CHEMBL2016841 CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3c(Cl)cccc3Cl)n(CC)c1=O)N2C CHEMBL4301738 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5186057 Cc1c(C(=O)C/C(=N/NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1980269 CCN1/C(=C/C=C/c2oc3ccc(Cl)cc3[n+]2C)Sc2ccc(F)cc21 CHEMBL3220277 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1Cc1ccccc1Br CHEMBL3747861 @@ -8114,15 +8610,16 @@ C[N+]1(C)CC[N+](C)(C)[BH-]1C(O)O CHEMBL4298926 COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C CHEMBL3544985 [C-]#[N+]c1scc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3955762 [C-]#[N+]c1scc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3926954 +FC(F)(F)c1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4863228 [N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl CHEMBL97343 COCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc(OC)n2n1 CHEMBL2425757 -O=[N+]([O-])c1cc(-[n+]2cc([O-])on2)ccc1N1Cc2ccccc2C1 CHEMBL321573 -CCN(C(=O)c1ccccc1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL258898 COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2[O-] CHEMBL2430617 +CCN(C(=O)c1ccccc1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL258898 +O=[N+]([O-])c1cc(-[n+]2cc([O-])on2)ccc1N1Cc2ccccc2C1 CHEMBL321573 COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)s2)C(Br)=C(c2ccccc2)C1=N3 CHEMBL4793285 CS/C(=N\c1ccccc1)N(c1ccccc1)c1nc(=[N+](C)C)ss1 CHEMBL1977130 CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c(N=[N+]=[N-])c1 CHEMBL312282 -CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCCN=[N+]=[N-])[C@@]13C)[C@H](OC(C)=O)C[C@@H]1CC3(CC[C@]21C)OOC1(CCCCC1)OO3 CHEMBL261290 +CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCCN=[N+]=[N-])[C@@]12C CHEMBL261290 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL3747858 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)OC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL376752 Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1 CHEMBL4448027 @@ -8141,6 +8638,7 @@ Oc1ccc(-c2[o+]c3c(O)c(O)cc(O)c3cc2O)cc1O CHEMBL4650548 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(O)c(F)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640847 COc1ccc(S(=O)(=O)N/N=C/c2ccnc[n+]2[O-])cc1 CHEMBL3247005 Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1 CHEMBL4302242 +[O-][N+]1=N[C@@H]2CCCC[C@@H]2N1OCc1ccccc1 CHEMBL4994263 CC(=O)O[C@H]1[C@@H](OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=C[C@H]1C1CCCCC1 CHEMBL2448589 CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(-c3ccnn3C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1 CHEMBL3946427 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F CHEMBL4126693 @@ -8156,19 +8654,26 @@ C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1ccccc1)CC2 CHEMBL4300234 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C\c1ccccc1)CC2 CHEMBL4301250 NCCC[n+]1ccc(-c2cc[n+](CCCN)cc2)cc1 CHEMBL1082751 O=C1OC(Cn2cc[n+]3c2CCCC3)CC1(c1ccccc1)c1ccccc1 CHEMBL343065 -CC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1 CHEMBL1321677 COc1cc2c(cc1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN=[N+]=[N-])C2=O CHEMBL219170 +CC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1 CHEMBL1321677 O=C1c2ccccc2-[n+]2ccc3c([nH]c4cc(Br)ccc43)c21 CHEMBL470665 Cc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2335314 CCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-] CHEMBL239311 +COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2CC#N)c1 CHEMBL4982085 CN(C)c1ccc(/C=C/c2cccc[n+]2[O-])cc1 CHEMBL1483288 +C[n+]1cc2c3ccccc3[nH]c2c2cc(Br)ccc21 CHEMBL5197337 +CC(C)Cn1c[n+](CC(=O)C(C)(C)C)c2c1C(=O)c1ccccc1C2=O CHEMBL4872831 CN(C)/[N+]([O-])=N/Oc1cc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c([N+](=O)[O-])cc1C#N CHEMBL3594397 C[n+]1c2ccc(Br)cc2cc2[nH]c3ccc([N+](=O)[O-])cc3c21 CHEMBL366168 Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1254548 CCN1C(=O)CS/C1=C\c1sc2ccccc2[n+]1CC CHEMBL322227 O=C(N/C=N/O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL306409 COc1cccc2c1N(CCCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4580015 +CC(C)Cn1c[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O CHEMBL4851815 COc1cc2c(cc1C)[n+]([O-])nc(NC1CCC1)[n+]2[O-] CHEMBL2153349 +Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1 CHEMBL5081902 +Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1 CHEMBL5094151 +O=I(=O)c1c[nH]cn1 CHEMBL120421 COc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1 CHEMBL4472895 COc1cc(-c2c(OC)cccc2OC)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C CHEMBL4537049 [N-]=[N+]=NC(c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O)C(Cl)I CHEMBL1995634 @@ -8178,11 +8683,12 @@ CC(=O)Nc1ccc(C(=O)C[n+]2c3n(c4c(F)c(F)ccc42)CCCCC3)cc1 CHEMBL1864408 CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1 CHEMBL1242271 CC(=O)N[C@@H](CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2035193 COC1c2c(COC(=N)[O-])c3c(n2CC1N)C(=O)C(C)=C(N)C3=O CHEMBL1204184 +COc1ccc(-[n+]2c(-c3ccc(-c4ccccc4)cc3)cn3c2COCC3)cc1 CHEMBL4922482 COc1ccc(C(=O)C[n+]2c(C)n(C(c3ccccc3)c3cc4ccccc4oc3=O)c3ccccc32)cc1 CHEMBL4633525 NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Cl CHEMBL394355 CCN(CC)[c+]1sc2c(s1)C(c1ccccc1)Oc1ccccc1-2 CHEMBL3815252 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 CHEMBL3559608 -CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CN=[N+]=[N-] CHEMBL4557710 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21 CHEMBL3559608 +CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 CHEMBL4557710 Cc1c(C(=O)NCCC#N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2106103 COC(Cn1n[n+](C)c2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]43C)[C@@]1(C)C2)OC CHEMBL4761903 COc1c(C)c(C)c2c(c1C)CCC(C)(/C=[N+](\[O-])C(C)(C)C)O2 CHEMBL189581 @@ -8195,18 +8701,18 @@ Nc1sc2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)sc2ccccc21 CHEMBL308842 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1cc[n+](Cc2ccccc2Br)c1 CHEMBL4537748 C[N+]1(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1 CHEMBL1998588 COc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCC3)cc1 CHEMBL1353314 -Cc1ccc(Cl)c2c1[I+]c1ccccc1-2 CHEMBL4301306 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Br)cc1 CHEMBL1082231 Brc1cccc2c1[nH]c1c[n+](Cc3ccc4ccccc4c3)ccc12 CHEMBL599414 CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1ccc2c(c1)OCO2 CHEMBL4303046 C=CC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23 CHEMBL3747928 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cncc(-n5cnnn5)c4)C[C@H]3CO2)c1C CHEMBL3974310 CN(C)P(=NC(=O)COc1ccc(Cl)cc1Cl)(N(C)C)N(C)C CHEMBL1510726 -[C-]#[N+][C@H]1[C@H](C(C)C)CC[C@@]2(C)CCCC(=C)[C@H]12 CHEMBL3586303 +[C-]#[N+][C@@H]1[C@H]2C(=C)CCC[C@]2(C)CC[C@H]1C(C)C CHEMBL3586303 CC(=O)/N=S(/NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl CHEMBL2005236 [O-][s+]1c2ccccc2c2ccccc21 CHEMBL335280 C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(CN=[N+]=[N-])C3=O CHEMBL3585639 C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)C(=[N+]=[N-])C(F)(F)F CHEMBL572404 +[O-][n+]1c(-c2ccc(Br)cc2)nc2cc(F)ccn21 CHEMBL5207451 CCCCCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL58217 COc1ccc(OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)cc1 CHEMBL553928 CCCCCCCC[n+]1c(-c2ccc(OC)cc2)cn2cccnc21 CHEMBL1649882 @@ -8216,16 +8722,17 @@ CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 CHEMBL68332 Nc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1 CHEMBL3248133 Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)O2)c(=O)[nH]c1=O CHEMBL409624 COc1ccc([C@H]2C=[N+]([O-])O[C@H](OC3CCCC3)[C@@H]2OC(C)=O)cc1OC CHEMBL1965979 -C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[P+]([O-])(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O CHEMBL3246664 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)C2C(=O)OC(C)(C)OC2=O)n1C CHEMBL4997222 +C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[P+]([O-])(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O CHEMBL3246664 CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3[o+]c2c1 CHEMBL1235717 COCC[N+]1=C(/C=C/c2c[nH]c3ccccc23)N(Cc2ccccc2)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4301433 +C[S+](C)c1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O CHEMBL4977895 [O-]/N=N/c1ccc(Sc2ccc(/N=N/O)cn2)nc1 CHEMBL2028218 -Clc1ccc2c(c1)-c1ccccc1[I+]2 CHEMBL4300389 COc1ccc2/c(=C/c3ccc(N(C)C)cc3)c3cc(-c4ccccc4)[n+](C)n3c2c1 CHEMBL1990084 CN(C)c1ccc(/C=C/c2nc3c(Cc4ccccc4)c(Cc4ccccc4)ccc3[s+]2C)c2ccccc12 CHEMBL1946212 [N-]=[N+]=Nc1ccc(NCCCCCC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1 CHEMBL1968746 -[3H]/C(=N\N1CC(=O)[N-]C1=O)c1ccc(-c2ccc(N=[N+]=[N-])cc2)o1 CHEMBL1908374 [N-]=[N+]=Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1 CHEMBL511957 +[3H]/C(=N\N1CC(=O)[N-]C1=O)c1ccc(-c2ccc(N=[N+]=[N-])cc2)o1 CHEMBL1908374 CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1[N+](=O)[O-] CHEMBL2001035 Cc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1 CHEMBL2434999 COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1c(C)noc1C CHEMBL4300193 @@ -8237,6 +8744,7 @@ CCCCCCCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEM CCCCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL2010581 [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc1F CHEMBL3959750 Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3ccccc32)cc1 CHEMBL3747627 +CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3 CHEMBL4860000 Nc1nc(O)c2[nH]cnc2[n+]1[O-] CHEMBL1741561 N[S+]([O-])(CCc1ccccc1)=N[C@@H](Cc1ccccc1)C(=O)O CHEMBL1627193 Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1ccccc1 CHEMBL3928773 @@ -8247,6 +8755,7 @@ CC1=C(/C=C/C(=O)O)C(C)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F CHEMBL1092470 COc1ccc2cc3[n+](cc2c1NCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 CHEMBL498312 CC1(C)N(O)C(C(=O)O)=[N+]([O-])C1(C)C CHEMBL493187 N#Cc1c2ccccc2[n+]([O-])n1C/C=C/c1ccccc1 CHEMBL1164730 +[O-][n+]1c(-c2ccncc2)nc2ccccn21 CHEMBL5174957 CCN(CC)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCCC[N+](C)(C)C)cc12 CHEMBL4116084 C[n+]1nn(Cc2ccccc2)cc1Cl CHEMBL2071023 [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-] CHEMBL2086773 @@ -8254,13 +8763,13 @@ CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1CC CHEMBL174961 O=C([O-])[C@H](Cc1cc2ccccc2[nH]1)NP([O-])(=S)c1ccccc1 CHEMBL4784620 Cc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1 CHEMBL1958455 Cc1ccc(S(=O)(=O)NN=Cc2cccc[n+]2[O-])cc1 CHEMBL2132964 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@H](C)[C@@](C)(C#N)[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL3415191 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H]4[C@H](C[C@@H](C)[C@@](C)(C#N)[C@H]4CC[C@@H]31)C[C@@H]2C CHEMBL3415191 Cc1cc(C)n2c1C(c1ccc(OCc3cn(C4C5=C(OC4(C)C)c4ccccc4C(=O)C5=O)nn3)cc1)=C1C=CC=[N+]1[B-]2(F)F CHEMBL4525662 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@H]1CCNC1 CHEMBL388498 CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21 CHEMBL601364 Cn1c(-c2ccccc2)c(/C=C/c2cccs2)[n+]2c1SCC2 CHEMBL538860 N#Cc1c(N)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL337556 -[N-]=[N+]=N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O CHEMBL2112633 +[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO CHEMBL2112633 CN(C)c1nc(Cl)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 CHEMBL602947 COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCC3)cc1 CHEMBL1600579 [N-]=[N+]=NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O CHEMBL4088791 @@ -8276,13 +8785,14 @@ CCc1ccc([N+]2=C3SCCCN3C(O)(c3cccs3)C2)cc1 CHEMBL1716510 [C-]#[N+]c1c(OC)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3895610 CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nn[n-]n1 CHEMBL357212 c1ccc2cc(Cn3cc[n+](CCCCCCn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4740021 -COc1ccc(C(=O)C[n+]2cn([C@@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H]5CC[C@@H]4[C@H](C)CCCC(C)C)C3)c3ccccc32)cc1 CHEMBL4584176 +COc1ccc(C(=O)C[n+]2cn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c3ccccc32)cc1 CHEMBL4584176 CN(C)c1ccccc1S(=O)(=O)[N-][N+](=O)[O-] CHEMBL4544253 COc1cccc(OC)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C CHEMBL21350 CCn1c2nc(SC)nc(=O)c-2[n+]([O-])c2ccccc21 CHEMBL404333 [C-]#[N+]c1cccc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCC4)C(=N)N3)s2)c1 CHEMBL3930090 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)n(C)c4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3883654 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)n(C)c4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4299780 +Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)N=S=N3)cc1 CHEMBL4940905 Cc1cccc(C(=O)C[n+]2ccn(C)c2)c1 CHEMBL74683 CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1807209 CC(C)[C@H](C(=O)NCc1ccccc1)n1cc[n+](Cc2cccc(C[n+]3ccn([C@@H](C(=O)NCc4ccccc4)C(C)C)c3)c2)c1 CHEMBL3792470 @@ -8290,6 +8800,7 @@ O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1cccs1 CHEMBL1416570 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL2430619 [O-][n+]1nc2c(I)cnn2c2cc(Oc3ccccc3)ccc21 CHEMBL563093 [C-]#[N+]c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1 CHEMBL3921465 +[O-][n+]1c(-c2ccc(Br)cc2)nc2cc(Br)ccn21 CHEMBL5195426 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(N4CCCC4)c32)O[C@@H]1CO CHEMBL2429873 [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 CHEMBL2057823 Cc1sc(N=Nc2ccc(N(C)C)cc2)[n+]([O-])c1C CHEMBL1903215 @@ -8307,8 +8818,8 @@ C[n+]1c2ccccc2cc2ccc(N)cc21 CHEMBL172061 CCn1cc[n+](C)c1 CHEMBL3183790 [N-]=[N+]=NCc1cccc(B(O)O)c1 CHEMBL4127755 Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2cc1 CHEMBL2206079 -O=[N+]([O-])c1cc(-[n+]2cc([O-])on2)ccc1Cl CHEMBL100094 C/C(=N\NC(=N)N)c1ccc(C(=O)Nc2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1 CHEMBL3230811 +O=[N+]([O-])c1cc(-[n+]2cc([O-])on2)ccc1Cl CHEMBL100094 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C CHEMBL3921897 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@@H]3CO2)c1C CHEMBL4108460 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C CHEMBL3893906 @@ -8318,6 +8829,7 @@ Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2CC(C)C CHEMBL1164886 CCCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL2009422 Cc1n(C(C)c2ccc3oc4ccccc4c3c2)cc[n+]1Cc1ccc([N+](=O)[O-])cc1 CHEMBL2408516 [N-]=[N+]=Nc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1 CHEMBL440568 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)F)c2C1=O CHEMBL5200339 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(OC)c(C)c2)cc1COC(=O)CC CHEMBL386511 CCC(c1ccc(O)cc1)C(CC)c1ccc(O)c(N=[N+]=[N-])c1 CHEMBL428117 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccn3)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL4455445 @@ -8326,6 +8838,7 @@ CC1=CC(C)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL1778456 [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)cc1OC CHEMBL3659131 Oc1c2cc(I)cc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2 CHEMBL2391824 CC(C)(C)c1ccc2oc(=O)cc(C[n+]3cn(Cn4nnc5ccccc54)c4ccccc43)c2c1 CHEMBL3760167 +COC(=O)c1ccc(-c2nc3ccccn3[n+]2[O-])cc1 CHEMBL5170959 CN(c1ccc(Cl)cc1)c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3ccc(Cl)cc3)cc2)cc1 CHEMBL185961 CS(=O)(Cc1cnc(Br)s1)=NC#N CHEMBL2228998 CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O CHEMBL1956713 @@ -8336,16 +8849,18 @@ O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(Br)cc1 CHEMBL4650741 CC[n+]1cc(C)ccc1C=Cc1ccc(N(C)C)cc1 CHEMBL579322 [C-]#[N+]c1ccccc1/C=C/c1ccccc1OC CHEMBL3612375 Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2115295 -Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3350689 Cc1c2cc[n+]([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3349033 +Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3350689 CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CN=[N+]=[N-])=C\C1 CHEMBL4094722 CCCCCCCCn1c(-c2cc[n+](CCCCCCCC)cc2)cc(=O)c2ccccc21 CHEMBL3041256 +c1ccc(-c2ccc([C+](c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc2)cc1 CHEMBL4855072 [N-]=[N+]=NCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL4799593 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1SC(F)(F)F CHEMBL4299796 [N-]=[N+]=NCC(O)Cn1cnc2nc(N)nc(O)c21 CHEMBL331796 CCOC(=O)C1(NP(=O)(OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)Oc2ccccc2)CCCC1 CHEMBL560524 C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cc[n+](C)cc3n4C)C[C@H]12 CHEMBL2079698 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1 CHEMBL1951746 +Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCOCCN=[N+]=[N-])cc(C(=O)O)c1 CHEMBL5205181 CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12 CHEMBL3787785 CS1(=O)=Nc2nc(C(=O)O)cn2-c2ccccc21 CHEMBL13520 CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL436108 @@ -8357,7 +8872,6 @@ C=CCN(CC=C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(CC=C)CC=C)cc4)cc3)cc2)cc1 CHEMBL1 Cc1cccc(NC(=O)c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])c1 CHEMBL1998140 Cc1cc2c(cc1C)[n+]([O-])c1cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)cc1[n+]2[O-] CHEMBL123581 Cc1cc(C)[n+](C)n1CC(O)Cn1c2ccccc2c2ccccc21 CHEMBL602354 -O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1 CHEMBL1980597 [N-]=[N+]=Nc1cccc(-n2c(COc3ccc(CCCO)cc3)nnc2SC2CCCC2)c1 CHEMBL4458150 COc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)[nH]1 CHEMBL1995332 [O-][n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL3905356 @@ -8378,19 +8892,25 @@ Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCCN=[N+]=[N-] CHEMBL3290858 C=CCN1C=CC=C/C1=C\c1sc2ccccc2[n+]1C CHEMBL602335 C[n+]1cc2c(c3ccccc31)Nc1c(O)cc(-c3ccccc3)cc1S2 CHEMBL4302982 CCc1cc[n+](/C(C([S-])=Nc2cccc(C)c2)=C(/O)c2ccc(C)c([N+](=O)[O-])c2)cc1 CHEMBL1303340 +[N-]=[N+]=Nc1ccc(C(=O)O)c(O)c1 CHEMBL5170640 Cc1ccc(NC(=O)C2=CN=S=N2)cc1 CHEMBL3487132 COc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(OC)ccc32)NCc2ccc(cc2)CN1 CHEMBL2391656 [N-]=[N+]=N[C@@H]1C[C@@H](O)CC2(SCCS2)[C@H]1OC(=O)c1ccccc1 CHEMBL348105 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(C)(=O)=O)c2C1=O CHEMBL5202602 Cc1ccc(-n2cc(C)[n+]([O-])c2)cc1 CHEMBL1632065 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2[N+](=O)[O-])cc1 CHEMBL3318395 C[n+]1ccn(COCC(C)(C)CBr)c1/C=N/O CHEMBL28656 CNC(=O)Oc1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL1084442 O=C(NCCCNCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1cccc2cc3ccccc3nc12 CHEMBL423373 CCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1689486 +Cc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 CHEMBL4943356 COc1ccc2c3c([nH]c2c1)C(C)=[N+]([O-])CC3 CHEMBL4087774 +Cc1cc(NC(=O)c2ncc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5081899 +Cc1cc(NC(=O)c2ncc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5086169 Cc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C CHEMBL1493377 [N-]=[N+]=NCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 CHEMBL472278 C[n+]1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1 CHEMBL3952180 +[O-][N+]1=CC(c2ccc3c(c2)OCO3)=[N+]([O-])C2CCCCC21 CHEMBL4931875 CCCCn1cc[n+](Cc2nc3ccccc3[nH]2)c1 CHEMBL3760161 Cc1c(C(=O)CC(=O)C(=O)Nc2cc(Cl)ccc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1975281 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O CHEMBL172485 @@ -8399,6 +8919,7 @@ CS(=O)(=NC#N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 CHEMBL3392112 O=[N+]([O-])c1c(F)c[n+]([O-])c2ccccc12 CHEMBL3244960 [N-]=[N+]=Nc1cc(CN2C=CN/C2=C\[N+](=O)[O-])cnc1Cl CHEMBL319510 [N-]=[N+]=NC(CCl)c1cn(CCC(CO)CO)c(=O)[nH]c1=O CHEMBL133034 +CC(=O)Nc1ccc2n(c1)cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL4928127 CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4299965 CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(OC(F)F)cc12 CHEMBL1277486 CC1(C)[N+]([O-])=C2C(=O)c3ccccc3C2=[N+]([O-])C1(C)C CHEMBL1612351 @@ -8415,6 +8936,7 @@ CCN(C)c1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O C[N+](C)=c1[nH]c2ccccc2[nH]1 CHEMBL1974102 CCN(CCCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O CHEMBL29809 C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CCC(C)(C)O)cccc23)C(=O)C1=O CHEMBL428355 +O=C(CC(C1CC1)C1CC1)NS(=O)(=O)c1cccc2c1N=S=N2 CHEMBL4962203 COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(Cl)c3)cc1)C2=O CHEMBL3629924 C[n+]1ccn(CCNS(=O)(=O)c2ccccc2)c1/C=N/O CHEMBL287648 Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL3747860 @@ -8425,7 +8947,7 @@ CCCCCCCCCCCCCCC[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4754871 CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4756827 CC1(C)C(Cc2ccc(Br)cc2)C(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4745851 COc1ccc2c(c1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1 CHEMBL3986048 -C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@H]21 CHEMBL446524 +C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12 CHEMBL446524 Cc1ccc(S(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 CHEMBL1609901 Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1 CHEMBL1363737 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(COc4cccc(N)c4)cc3)cc2)cc1 CHEMBL2441702 @@ -8439,6 +8961,7 @@ CC(C)[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21 CHEMBL1979045 CSc1c(CC(=O)O)[n+](C)cn1C CHEMBL3800733 CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1 CHEMBL578074 CCCC1C(=O)N(CC)c2scn[n+]2C1=O CHEMBL160772 +Cc1c(C)[n+]([O-])c([C@@H](c2cccc(OC(F)F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL5006394 CCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1673136 CCCCCCCCCCCC[n+]1ccc(C)cc1N CHEMBL236531 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Br)cc1)C(=O)OCc1ccccc1 CHEMBL563102 @@ -8446,17 +8969,22 @@ CC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1/C=C/c1ccc(N2CCCC2)cc1 CHEMBL2111006 CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C[n+]3cn(C)c4nc[nH]/c(=N/O)c43)[C@H](C)CC[C@@]12C CHEMBL2034988 CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1 CHEMBL1518568 [N-]=[N+]=NCC[C@H](N)C(=O)O CHEMBL4103084 +C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)c2oc3ccccc3c21 CHEMBL5178646 [C-]#[N+]c1ccccc1CP(=O)(OCC)OCC CHEMBL3612363 CNC(=N)N/N=C/c1ccc(-c2c([N+](=O)[O-])n3ccccc3[n+]2C)cc1 CHEMBL105729 COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 CHEMBL1090172 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4)cc3)c(=O)oc12 CHEMBL2203310 CCN(CC)CC[n+]1c(SCC(=O)NCCCNC(=N)N)[nH]c2c(C)nc(N(CC)CC)nc21 CHEMBL224923 +CC(C)(C)[S@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1 CHEMBL5077677 +CC(C)(C)[S@@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1 CHEMBL5075140 Cc1noc(-c2cnn3c2n[n+]([O-])c2ccc(OCc4cccs4)cc23)n1 CHEMBL2348535 Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC3=NCCN3)cc1)[n+]2C CHEMBL318966 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C)c(C)[n+]2[O-] CHEMBL2005166 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O CHEMBL5205997 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(=O)([O-])[O-])O2)c(=O)[nH]c1=O CHEMBL3350659 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL3558663 Nc1ccc(Br)c[n+]1Cc1cccc2cccnc12 CHEMBL1480876 +COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21 CHEMBL5221257 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\C1=[N+](CC)CCS1 CHEMBL33502 C[n+]1c(-c2ccc(/C=N/NC3=NCCCN3)cc2)cn2ccsc21 CHEMBL104619 COc1ccc(NP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 CHEMBL1830970 @@ -8471,30 +8999,32 @@ C[S+](=N)([O-])CCP(=O)(O)O CHEMBL1627241 [N-]=[N+]=NCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL4744244 CC1=C(CCC(=O)OCCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4164607 CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 CHEMBL1308520 +CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N=[N+]=[N-])cc4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O CHEMBL5169447 CCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C CHEMBL105586 C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=O)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 CHEMBL3828468 C=CCC1=CC2=C(OC)[C@H](C1=O)[C@]2(C)[C@H](O)c1ccc2c(c1)OCO2 CHEMBL604682 CC1=C(CCCC(=O)OCCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4169348 COC(=O)C1=C(C(=O)OC)C2=S(SC3=C2CCCC3)S1 CHEMBL1987608 +CCCCCCn1c[n+](CCCCCC)c2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2 CHEMBL5186514 Cc1cc(O)c2c(c1)[C@H]([C@@H](C)CCC(N=[N+]=[N-])C(C)(C)O)CC[C@H]2C CHEMBL2047589 N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL454151 O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc(O)cc1 CHEMBL2430090 [N-]=[N+]=N[C@H](CO)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-] CHEMBL4449831 -[N-]=[N+]=N[C@@H](CO)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-] CHEMBL4534008 [N-]=[N+]=N[C@H](CO)CCC/C=C\CCCCCCC/C=C\CCCC(=O)O CHEMBL4597376 +[N-]=[N+]=N[C@@H](CO)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-] CHEMBL4534008 [N-]=[N+]=N[C@@H](CO)CCC/C=C\CCCCCCC/C=C\CCCC(=O)O CHEMBL4595302 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccc3ccccc3c2)n1 CHEMBL433122 CCCCC(CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C CHEMBL4520155 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1c(F)cc(F)cc12 CHEMBL490013 CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCCN=[N+]=[N-] CHEMBL1086359 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCC(F)(F)F)ccc2[n+]1[O-] CHEMBL312068 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(=O)[nH]c1=O CHEMBL3392177 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N3C(=O)c4ccccc4C3=O)nn2C1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL3655704 CCOc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1 CHEMBL4779429 CCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCCCCC)c2)c1 CHEMBL4651080 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1 CHEMBL3326566 Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1 CHEMBL4591868 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(OCC(F)(F)F)ccc2[n+]1[O-] CHEMBL312068 -C[C@H]1C(/C=C/Cn2cc[n+]3ccccc23)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)[O-])[C@@H]12 CHEMBL2079688 +C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/Cn3cc[n+]4ccccc34)[C@H](C)[C@H]12 CHEMBL2079688 COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] CHEMBL2415065 CNC(=O)NCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3979734 CCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL2008629 @@ -8508,10 +9038,10 @@ COc1ccc2c(c1)cc1[nH]c3ccccc3c1[n+]2C CHEMBL191734 Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O CHEMBL3351026 CC(C)C[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-] CHEMBL4741983 O=C1CC(=O)[N+](c2ccccc2)=C2SC=CN12 CHEMBL26620 -COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2)cc1 CHEMBL4593834 +COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2)cc1 CHEMBL4593834 Cc1noc(-n2cc(C(=O)NCc3ccc(S(C)(=O)=NC#N)cc3)c(=O)c(-c3cccc(C(F)(F)F)c3)c2C)c1C CHEMBL3947296 c1cc[n+]2cc3ccc4c[n+]5ccccc5cc4c3cc2c1 CHEMBL137306 -COc1ccc(C(=O)OC[C@@]23[C@@H](OC)O[C@@]4(C)CC(=O)[C@H]2C[C@@]43O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL3104791 +COc1ccc(C(=O)OC[C@@]23[C@@H](OC)O[C@@]4(C)CC(=O)[C@H]2C[C@]34O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL3104791 CC[C@H](c1ccc(O)cc1)[C@@H](C(=O)C[N+]#N)c1ccc(O)cc1 CHEMBL278786 CC[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 CHEMBL598585 Nc1ccc(S(=O)(=O)c2ccc([O-])cc2[O-])cc1 CHEMBL344749 @@ -8524,13 +9054,16 @@ COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C [C-]#[N+]C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO CHEMBL353206 CC(C)N(C(=O)C[n+]1ccsc1N)c1ccccc1 CHEMBL1740838 Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n3nc(-c4ccco4)nc23)n1 CHEMBL203998 +COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]([O-])=C2)cc1 CHEMBL4974296 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 CHEMBL4542603 +CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C3C=CC=C(NCCCCN4CCN(c5ccccc5OC)CC4)N3[B-](F)(F)[N+]1=C2 CHEMBL5197956 CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12 CHEMBL1184838 C1=C\CNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC/1 CHEMBL2391820 CC1=C(CCCC(=O)OCCCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O CHEMBL4165610 COc1cc2c(cc1OC)S(=O)(c1ccccc1)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 CHEMBL556985 COC(=O)[C@H](COC(C)=O)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL343639 C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc(C(=O)N/N=C/c4cc[n+](C)cc4)nc3n2)cc1 CHEMBL4587498 +FC(F)(F)c1ccccc1[C+](c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 CHEMBL4866672 CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCc3ccccc3)c2c1 CHEMBL2314901 N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL472919 CCC/C=C/COC[n+]1ccn(C)c1/C=N/O CHEMBL147422 @@ -8542,8 +9075,8 @@ COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1 CHEMBL2206128 CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21 CHEMBL1314043 NC(=O)c1nnn(-c2ccccc2)c1[O-] CHEMBL2079833 Oc1cc2ccc1-c1c(ccc(CN3CCCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCCC3)c1O)CC2 CHEMBL4277954 -[C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)cc1 CHEMBL3920772 [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)cc1 CHEMBL4113429 +[C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)cc1 CHEMBL3920772 COc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1085026 [C-]#[N+]C[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL282849 Nc1nc(/C(=N/OCc2cc(O)c(O)cn2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1 CHEMBL3142523 @@ -8558,8 +9091,8 @@ CCCCCCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1813543 CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC(N=[N+]=[N-])C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 CHEMBL3233722 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc3ccccc23)c1O CHEMBL366602 Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(CN1CCC[C@H]1COc1ccc(CC3SC(=O)[N-]C3=O)cc1)O2 CHEMBL1627020 -Cc1ccc[n+]2ccn(CC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c12 CHEMBL138513 CCC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 CHEMBL1928549 +Cc1ccc[n+]2ccn(CC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c12 CHEMBL138513 C[n+]1nn(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL3236745 O=[N+]([O-])c1ccc(-[n+]2noc([O-])n2)cc1 CHEMBL37774 COc1ccc2c(c1)c(OC(C)C)c(C(=O)NCc1ccccc1)[s+]2[O-] CHEMBL344939 @@ -8567,6 +9100,7 @@ COc1ccc2[nH]c3ccc4cc[n+](CCCCCCCCCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2CCC#N CHEMBL269364 O=C1CN(/N=C/c2ncc(-c3ccc(F)cc3)o2)C(=O)[N-]1 CHEMBL327691 CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[se+]1 CHEMBL2087760 +Cn1c2c(c(=O)n(C)c1=O)/N=N\c1c(c(=O)n(C)c(=O)n1C)/N=N\2 CHEMBL4905825 CCN(CC)C/C(C)=C(/C)Cc1ccc([N-]S(C)(=O)=O)cc1 CHEMBL1626990 [C-]#[N+]c1cccc(-c2ccc(F)c3c2C2(N=C(N)N(C)C2=O)[C@]2(CC[C@H](OC)CC2)C3)c1 CHEMBL3964951 CCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1644454 @@ -8575,6 +9109,7 @@ CCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O CHEMBL1544563 CC1CC/C(=N\c2cc(N=[N+]=[N-])c(I)cc2Cl)N1 CHEMBL3408298 CN(C)c1ccc(-c2cc(-c3ccccc3)[te+]c(-c3ccc(N(C)C)cc3)c2)cc1 CHEMBL421761 c1cc2cc(c1)CNc1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)NC2 CHEMBL121973 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(Br)cc2)C(=O)O)cc1 CHEMBL5082631 CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1 CHEMBL3787734 [N-]=[N+]=Nc1cc2c3c(cccc3c1)C(=O)N(CC(=O)O)C2=O CHEMBL78999 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([S-])OCC[N+](C)(C)C)OC CHEMBL3093107 @@ -8586,6 +9121,7 @@ C[n+]1c(/C=C/c2ccc(/C=N/NC3=NCCCN3)cc2)cn2ccccc21 CHEMBL540386 Cc1cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)nc(N)[n+]1C CHEMBL107051 COc1ccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc(Br)cc2)cc1 CHEMBL1814231 [O-]c1c(-n2ccnn2)cnn1-c1cc(N2CCOCC2)ncn1 CHEMBL3931782 +CN(C)c1ccc(/C=C/c2cc(N3CCCC3)[n+](C)c3ccccc23)cc1 CHEMBL5179184 Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)O2 CHEMBL3220262 CCc1ccc(NC(=O)C[n+]2c3n(c4c(F)c(F)ccc42)CCCCC3)cc1 CHEMBL1306398 [O-][s+]1nc(NCCCc2ccccc2)c(Nc2cc(Cl)cc(Cl)c2)n1 CHEMBL306593 @@ -8614,14 +9150,18 @@ C[n+]1cn(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086493 C[n+]1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086496 C/C=C1/C[n+]2cc(C[C@H](C(=O)OC)[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C/C3=C/C)c3c([nH]c4ccccc43)c2C[C@@H]1CCO CHEMBL4633055 [C-]#[N+]c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1 CHEMBL3681402 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CC3)c2C1=O CHEMBL5182329 CCC1(N=[N+]=[N-])C(=O)c2ccccc2N(c2ccccc2)C1=O CHEMBL1967313 C[n+]1ccn(COCCS(=O)(=O)c2ccccc2)c1/C=N/O CHEMBL28481 +O=C(OCc1cn(-c2ccccc2)nn1)c1c[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL5220841 +COc1ccc(CN(C(=O)CSC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)c(OC)c(OC)c2)cc1N=[N+]=[N-] CHEMBL5092544 Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F CHEMBL3264738 CCc1n[n+]([O-])c2ccc(OCCO)cc2[n+]1[O-] CHEMBL241013 CS(=O)(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 CHEMBL2153371 CNC(=O)Oc1ccc(-c2cn3c(C)cccc3[n+]2C)cc1 CHEMBL1082428 Cc1ccc(C2([n+]3nnnn3CCCc3ccccc3)CC2)cc1 CHEMBL217482 O=[N+]([O-])c1ccc(CNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL380033 +COC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[n+]2ccc(/C=C/c3cc4c5c(c3O)CCCN5CCC4)cc2)cc1O CHEMBL4872515 c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 CHEMBL185137 [O-][n+]1nc(NCc2ccccc2Cl)[n+]([O-])c2ccccc21 CHEMBL209540 C[n+]1nc(Nc2ccccc2)sc1-c1ccc(C(=O)O)cc1 CHEMBL1392270 @@ -8631,6 +9171,7 @@ C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2cc(Cl)ccc21 CHEMBL105957 CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OCc4ccc(N=[N+]=[N-])cc4)c23)cc1 CHEMBL4459537 COc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL1183789 CN1c2ccccc2-c2c3c1cccc3c1cc(Cl)ccc1[n+]2C CHEMBL273066 +CCCCC(CCCCCCC[n+]1ccn(C)c1)Oc1ccc(C(=O)/C=C/c2ccco2)cc1 CHEMBL5192109 CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 CHEMBL606799 [C-]#[N+]c1ccc(F)c(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 CHEMBL3942521 O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cnnn1 CHEMBL372367 @@ -8656,7 +9197,7 @@ CCOC(=O)[C@H](CCSC)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]( [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1cnc2c(Cl)ncnc21 CHEMBL156114 [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1cnc2c(Cl)ncnc21 CHEMBL157621 [N-]=[N+]=N[C@@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(Cl)ncnc21 CHEMBL346280 -C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[S+](=N)([O-])c2ccc(F)cc2)C[C@@H](O)C[C@@H]1O CHEMBL1627207 +C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[S+](=N)([O-])c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O CHEMBL1627207 CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1 CHEMBL1198407 CC[n+]1c(/C=C2/C=CN(CCCS(=O)(=O)[O-])c3ccccc32)sc2ccccc21 CHEMBL1390206 [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O CHEMBL4459165 @@ -8674,13 +9215,15 @@ CSc1nc2n(C)c3c(C)cccc3[n+]([O-])c-2c(=O)n1 CHEMBL255380 Fc1ccc(C(Cn2c[n+](Cc3ccc(Cl)c(Cl)c3)cn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1 CHEMBL4300453 CCC(C)c1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(CN(CC)CC)c1O CHEMBL446103 CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL214041 -[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F CHEMBL3985131 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc4c(/C([O-])=N\C#N)cccc4c3)CS[C@H]12)c1csc(N)n1 CHEMBL3885467 +[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F CHEMBL3985131 CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCN=[N+]=[N-])cc1OC2(C)C CHEMBL102270 O[B-](O)(O)c1cccnc1 CHEMBL3236922 +O=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccccc2)o1 CHEMBL4876294 Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1 CHEMBL2164696 [N-]=[N+]=Nc1ccc(C(=O)N[C@H]2CCOC2=O)cc1 CHEMBL3403868 Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C CHEMBL1501444 +Cc1c(C)c(C)c(Cn2c[n+](Cc3cc(=O)oc4cc(O)ccc34)c3ccccc32)c(C)c1C CHEMBL5174712 O=C(Nc1cc(C(F)(F)F)cc(NC(=O)c2nnn[n-]2)c1Cl)c1nnn[n-]1 CHEMBL162069 [C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F CHEMBL3659028 c1ccc2nc3c(cc2c1)Sc1cc2ccccc2[n+]2c1N3CC2 CHEMBL4301625 @@ -8707,12 +9250,14 @@ Nc1nc[n+](Cc2ccccc2)c2ncn(Cc3ccccc3)c12 CHEMBL1964631 CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](CCC(C)C)c(C)c21 CHEMBL3415681 [O-][n+]1c2c([n+]([O-])c3c1CCC3)CCCC2 CHEMBL2134791 C[n+]1ccn(CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)c1/C=N/O CHEMBL282153 +C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N=S(C)(C)=O)ncc3c2=O)C2(CCCC2)C1 CHEMBL5080385 CN(C)S(=O)(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL213693 CC1(C)CCC(C)(C)c2cc(C(c3ccc4cc(C(=O)O)ccc4c3)=S3CCSCC3)ccc21 CHEMBL225848 [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1 CHEMBL2057820 CCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-] CHEMBL1975730 C[n+]1c2ccccc2n2c3ccccc3c(NCCCN3CCOCC3)c(C#N)c21 CHEMBL1997813 CC(C)CNC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1 CHEMBL498047 +C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1 CHEMBL5079440 [C-]#[N+]c1cccc(Cl)c1-c1nc2ccnc(Nc3cc(CO)nc(C)n3)c2s1 CHEMBL3675700 CN1/C(=c2\s/c(=C\c3scc[n+]3Cc3ccccc3)n(C3CC3)c2=O)Sc2cc(Cl)ccc21 CHEMBL4302449 CC(C)C[n+]1c(-c2ccc([N+](=O)[O-])cc2)cn2cccnc21 CHEMBL1649877 @@ -8724,6 +9269,7 @@ O=C1CCCN1CCCNc1c([N+](=O)[O-])nn(-c2ccc(Cl)cc2)[n+]1[O-] CHEMBL1500144 [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-] CHEMBL2181942 [BH3-][P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-] CHEMBL2181940 c1c[n+](CCCCCCCCCCCC[n+]2cc[nH]c2)c[nH]1 CHEMBL432152 +COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C)C=CC2=C3/C=C/c2ccc(N(C)C)cc2)cc1 CHEMBL5193556 C=CC[n+]1c(C)csc1Nc1ccc(C)cc1 CHEMBL1440729 CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21 CHEMBL1944965 CCOC(=O)c1cnn2c1n[n+]([O-])c1cnccc12 CHEMBL485548 @@ -8739,6 +9285,8 @@ Cc1cc2c(cc1C)[n+](CC(=O)c1cccc(Br)c1)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@ C[Si](C)(C)CCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1 CHEMBL1683631 COc1ccc(CCn2cc[n+](CC(=O)c3ccc4ccccc4c3)c2)cc1OC CHEMBL1186671 C[n+]1c(C#Cc2ccccc2)sc2ccccc21 CHEMBL321103 +CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-](F)(F)[N+]1=C2 CHEMBL5207676 +C[C@@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1c[n+](COC(=O)C(C)(C)C)cn1)c1ccc(F)cc1F CHEMBL5181672 O=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1 CHEMBL1428943 Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc(Br)cc2)c1=O CHEMBL468437 COc1ccc(C2=NN(c3ccccc3)C[N+](c3ccc(C)cc3)=N2)cc1 CHEMBL1974603 @@ -8750,7 +9298,7 @@ CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCN=[N+]=[N-] CHEMBL1085882 CN1CCN(C(=N)N/N=C/c2ccc(-c3cn4ccccc4[n+]3C)cc2)CC1 CHEMBL104890 Cc1cccc2c([O-])c(C#N)c(=O)oc12 CHEMBL3251817 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OC(C)(C)C)c21 CHEMBL233699 -CCc1c(C)[nH]c(=O)c(CN=[N+]=[N-])c1O[C@H]1C[C@@H](C)C[C@@H](C)C1 CHEMBL498818 +CCc1c(C)[nH]c(=O)c(CN=[N+]=[N-])c1O[C@@H]1C[C@H](C)C[C@H](C)C1 CHEMBL498818 CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814035 Cc1c(C(=O)CSCCNC(=O)c2cccs2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827085 Cc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1 CHEMBL4789224 @@ -8758,10 +9306,12 @@ Cc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1 CHEMBL4789224 CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(O)c1 CHEMBL4116524 [O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1 CHEMBL195776 COc1cccc(C(O)C[n+]2ccn(C)c2)c1 CHEMBL74198 +Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373171 CCCCCNc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4116611 O=C1CN(/N=C/c2ncc(-c3cccc(Cl)c3)o2)C(=O)[N-]1 CHEMBL88410 C[n+]1c(-c2ccc(/C=C/C=N/NC3=NCCCN3)cc2)cn2ccccc21 CHEMBL316817 CCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)cnc(OC(F)F)c2o1 CHEMBL149559 +COc1c(OCc2ccccc2)cc2c(c1OCc1ccccc1)[C@@H]1O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](N=[N+]=[N-])[C@H]1OC2=O CHEMBL5198236 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1O)CC2 CHEMBL409652 CC(Oc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-])c1ccccc1 CHEMBL561158 C=CCC(F)(F)c1ccc(C(C)S(C)(=O)=NC#N)cn1 CHEMBL2288414 @@ -8778,6 +9328,7 @@ Cc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(C)s2)cc1 CHEMBL2260312 CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL404522 CCOC(=O)C(C(=O)c1ccccc1C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1970128 [C-]#[N+]c1ccc(NC(c2nnc(C)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640861 +COc1cc(OC)c2/c(=[S+]/C)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 CHEMBL5181679 O=C(O)Cc1cccc2c(=O)c3ccccc3[s+]([O-])c12 CHEMBL344070 [C-]#[N+]C1=CC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@]12C3 CHEMBL3586298 CCOC(=O)Cn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21 CHEMBL422952 @@ -8788,6 +9339,7 @@ Cc1c2[nH]c3ccccc3c2cc[n+]1CCCCC[n+]1ccc2c([nH]c3ccccc32)c1C CHEMBL3800656 CC1(C)[N+]([O-])=c2cc([N+](=O)[O-])cc(Br)c2=[N+]1[O-] CHEMBL4442221 CC[n+]1c(-c2ccccc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O CHEMBL1426854 [O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1 CHEMBL14857 +CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccc3c(c2)OCO3)c1 CHEMBL5201235 Cc1ccc(O)c(-c2cc(-c3ccc(N=[N+]=[N-])cc3)[nH]n2)c1 CHEMBL1941092 c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088655 CC[n+]1cnc(N)c2c(-c3ccc(Cl)cc3)cn(-c3ccc(C)cc3)c21 CHEMBL1997701 @@ -8801,8 +9353,9 @@ O=C(C[n+]1ccn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c1)c1ccc2ccccc2c1 CHEMBL4751603 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCO)O2)c(=O)[nH]c1=O CHEMBL102399 [N-]=[N+]=NCC(=O)OCCOCn1cnc2c(O)nc(N)nc21 CHEMBL346602 c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088654 +Cc1cc(-c2ccn3nc(N)c(C(=O)NC4COC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5177379 [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CCSC(N)=N2)C2(CCc4ccccc4CC2)C3)c1 CHEMBL3980812 -[N-]=[N+]=N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]12 CHEMBL2381645 +[N-]=[N+]=N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21 CHEMBL2381645 [N-]=[N+]=N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21 CHEMBL2381644 Cc1n[n+](Cc2ccccc2)c2sc(N)nn12 CHEMBL1994794 Cc1cc2c3c([n+](C)c4ccc(Cl)cc4c3c1)-c1cc(Cl)ccc1N2C CHEMBL156480 @@ -8811,26 +9364,26 @@ CCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccc(Cl)cc2[n+]1C CHEMBL567489 O=C(Nc1cc(Cl)cc(NC(=O)c2nnn[n-]2)n1)c1nnn[n-]1 CHEMBL162714 C[n+]1c2cc(Cl)c(Cl)cc2cc2[nH]c3ccccc3c21 CHEMBL1184808 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C(C)C)c1O CHEMBL367209 -CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H](CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C CHEMBL234384 +CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2O)O[C@@H]1CN=[N+]=[N-] CHEMBL234384 Nc1ccc(Cl)c[n+]1Cc1cccc2cccnc12 CHEMBL1893755 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCN CHEMBL374401 [C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)c1nccs1 CHEMBL3921931 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)Nc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL224698 N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2430614 COCCN1C(C)=[N+](Cc2cnccn2)C2Cc3ccccc3CC21 CHEMBL4116639 -COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1 CHEMBL3182304 COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1 CHEMBL3991927 +COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1 CHEMBL3182304 CNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3885014 O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL238060 -Clc1cccc2c1[I+]c1cccc(Cl)c1-2 CHEMBL4300019 CCC1=C(C)C2=C(c3ccccc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL3959315 O=C(/C=C/c1ccc([N+](=O)[O-])cc1)[n+]1nn([O-])c2ccccc21 CHEMBL3900114 CCCCNc1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1 CHEMBL3314073 CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)C1CC1 CHEMBL2442198 +O=C(O)c1ccc(I(=O)=O)cc1 CHEMBL119805 Cc1csc(NC23CC4CC(CC(C4)C2)C3)[n+]1C(P(=O)([O-])O)P(=O)(O)O CHEMBL1973678 Cc1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-] CHEMBL239327 [N-]=[N+]=Nc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1 CHEMBL137505 -Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)Nc4cccc(OC(F)(F)F)c4F)C[C@H]4C[C@H]43)c2c[n+]1[O-] CHEMBL3678937 +Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)c2c[n+]1[O-] CHEMBL3678937 CN(CCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O CHEMBL29300 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)(F)F CHEMBL4300197 c1nc[n-]n1 CHEMBL1377189 @@ -8852,8 +9405,10 @@ CC(CCc1ccc2c(c1)c(N)c1ccc(N)cc1[n+]2[O-])CC(C)(C)C CHEMBL1968029 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O CHEMBL513181 CCN1/C(=C/c2ccc3cc(Cl)ccc3[n+]2CC)C=Cc2ccccc21 CHEMBL4300273 COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL229198 +COc1c(C)c(OC)c2c(c1OC)[C@@H]1CN3C(=O)c4ccccc4[C@@H]3O[C@H]2C2=CN(C(=O)OC(C)C)CC(=O)N21 CHEMBL509807 OC(Cn1c[n+](CCOc2ccc3ccccc3c2)cn1)(Cn1c[n+](CCOc2ccc3ccccc3c2)cn1)c1ccc(F)cc1F CHEMBL1852218 -CON([C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O CHEMBL3741555 +CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O CHEMBL3741555 +COc1ccc(C(=O)Nc2c(OC)ccc3cc4[n+](cc23)CCc2cc(OC)c(OC)cc2-4)cc1 CHEMBL5222884 COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)c(OC)c1 CHEMBL1422358 CCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL2335320 Cn1c(O)c[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 CHEMBL3559558 @@ -8867,6 +9422,7 @@ CCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 CHEMBL1813531 O=C1NC(=S)[N-]/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1 CHEMBL3103421 O=C1[N-]/C(=C/c2ccc(-c3ccc4c(c3)CNC4=O)s2)C(=O)N1 CHEMBL3103424 Cn1c2ccc(O)cc2c2cc[n+](C)cc21 CHEMBL373651 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCCC3)c(F)cc2[n+]1[O-] CHEMBL4851475 Cc1c2cc[n+](C)c(C)c2cc2c1[nH]c1ccccc12 CHEMBL307781 CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[o+]c2c1 CHEMBL389921 O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc4c3ccc[n+]4[O-])c21 CHEMBL4073570 @@ -8874,14 +9430,15 @@ COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccc([N+](=O)[O-])cc2)cc1 CHEMBL444 Fc1ccc(-c2c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc3[n+]2C/C=C/c2ccccc2)cc1 CHEMBL1398514 Nc1cc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)[O-] CHEMBL906 CN1C(=O)c2c([n+](C)cn2C)NC1N CHEMBL504764 +O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccc(Br)cc43)c21 CHEMBL5177032 C[n+]1cn(CCCCCC(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086500 CCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814033 COc1ccc(C(=O)C(Br)N=[N+]=[N-])cc1OC CHEMBL2048902 COCCOCCOCCn1c2ccccc2c2cc(/C=C/c3cccc[n+]3C)ccc21 CHEMBL4742038 CCCN(CCCN=[N+]=[N-])C1CCc2c(O)cccc2C1 CHEMBL174184 Cc1cc(C[C@H](NS(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O CHEMBL377441 -CC(CO)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330849 -CC(CO)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3558279 +CC(CO)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330849 +CC(CO)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL3558279 [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1n1ccc(=O)[nH]c1=O CHEMBL227571 Cn1c(N)c(NC(=O)CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 CHEMBL444966 Nc1ccc(-c2cccs2)n[n+]1CCCC(=O)O CHEMBL84357 @@ -8891,6 +9448,7 @@ FC(F)(F)c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc3c(c2)OCO3)cc1 CHEMBL4574828 O=c1[n-]cnc2[nH]ncc12 CHEMBL1200477 CCCCCCCCSCn1cc[n+](C)c1 CHEMBL2287047 Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N)cc3)[te+]2)cc1 CHEMBL150117 +CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 CHEMBL5208799 O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=[NH+]/[O-])CS[C@H]12 CHEMBL3272922 C[n+]1c(/C=C2\C=CN(CC(=O)NCCCNCCCCNCCCN)c3ccccc32)sc2ccccc21 CHEMBL4544357 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL225632 @@ -8907,11 +9465,12 @@ O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(-c3ccco3)cc12 CHEMBL1784312 Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2C#N)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O CHEMBL211352 [C-]#[N+]c1ccc(Cn2c(CC3(C(=O)O)CCCC3)nc3cc(OCc4ccc5ccccc5n4)ccc32)cc1 CHEMBL3678386 N#Cc1c(NCCCn2ccnc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL138629 +CC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1C CHEMBL4853795 [C-]#[N+]C1=C2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C CHEMBL2071357 CCN1/C(=C/c2cccc[n+]2C)C=Cc2cc(C)ccc21 CHEMBL577446 Cc1cn([C@@H]2O[C@H](CO)C(CN=[N+]=[N-])[C@H]2Cl)c(=O)[nH]c1=O CHEMBL223135 -CCCn1c(=O)c2ccccc2[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc12 CHEMBL1975365 COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCCCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1OC CHEMBL4159219 +CCCn1c(=O)c2ccccc2[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc12 CHEMBL1975365 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(O)ncnc32)[C@@H](F)[C@@H]1O CHEMBL1911832 [Se]=P(c1ccccc1)(c1ccccc1)c1ccc(C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 CHEMBL1997950 Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1 CHEMBL1533561 @@ -8927,7 +9486,7 @@ Cn1c(-c2ccc(Cl)cc2N=C(N)N)ccc1-c1ccc(Cl)cc1N[N+](=N)N CHEMBL365512 COc1cccc2c1[n+]([O-])c1cccc(OC)c1[n+]2[O-] CHEMBL4217981 Brc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1 CHEMBL584637 CCn1c(=O)/c(=C/C=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1sc2cc(F)ccc2[n+]1C CHEMBL4649254 -Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)CN(C)C)C[C@@H]3N4)cc2)c1 CHEMBL3560703 +Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)CN(C)C)C[C@H]3N4)cc2)c1 CHEMBL3560703 Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C(C)C1CC2CCC1C2 CHEMBL4578609 CCCCc1c(Br)[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL2337679 CC(C)CCn1c(=O)c2ccccc2[s+]1[O-] CHEMBL3893944 @@ -8941,14 +9500,16 @@ CCCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2[n+]1[O-] CHEMBL209323 CCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1 CHEMBL1587780 [N-]=[N+]=NCCOc1cccc2c1C(=O)c1c(OCCN=[N+]=[N-])cc(NC(=O)CCl)cc1C2=O CHEMBL4553726 C=Cc1c[n+]2c(c(O)c1C[C@H]1c3[nH]c4ccccc4c3CCN1C)-c1[nH]c3c([C@H]4CCCN4C)c(O)ccc3c1CC2 CHEMBL1171067 -CO[C@H]1[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H](O)[C@H]1O CHEMBL3038108 +CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1N=[N+]=[N-] CHEMBL3038108 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(OC)c(C)c2)cc1CO CHEMBL210119 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccccc1 CHEMBL4780694 CC(Cc1ccccc1)[n+]1[cH-]/c(=N\C(N)=O)on1 CHEMBL3209513 +CCN1CCC(S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1 CHEMBL5095351 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCCCCn2c(=O)c(C)c(Sc3ccccc3)n(COCO)c2=O)c1=O CHEMBL43555 CS(=O)(=NS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccc(Cl)cc1 CHEMBL4563636 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1F CHEMBL3981572 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1F CHEMBL3967419 +CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21 CHEMBL5080450 CCCCCCCCCCn1cc(/C=[N+](\[O-])C(C)(C)C)nn1 CHEMBL3260139 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)C[C@H]12 CHEMBL305203 CCC[n+]1cn(/C(C([S-])=Nc2cccc(Cl)c2C)=C(/O)c2ccc(OC)c(OC)c2)c2ccccc21 CHEMBL1307509 @@ -8958,6 +9519,10 @@ CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cn2)cn1C(C)C CHEMBL3892713 CC1(C)CC(NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)=CC(=[N+]2CCCCC2)C1 CHEMBL551231 CC1(C)O[C@H]2OC(CO[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@H]2O1 CHEMBL2003032 +C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1 CHEMBL4285417 +C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1 CHEMBL3648328 +C[C@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1 CHEMBL3956836 +COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN=[N+]=[N-])[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC CHEMBL4849449 COc1ccc2c(c1)[n+]([O-])c(/C=N/Nc1c(Cl)cc(Cl)cc1Cl)c(C)[n+]2[O-] CHEMBL4080476 C[n+]1c2cccc(Cl)c2c(Cl)c2[nH]c3ccccc3c21 CHEMBL323103 Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C CHEMBL1450615 @@ -8971,18 +9536,19 @@ CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](n5cc[n+](CC(=O)c6cccc(Br)c6)c5 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL257695 COc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(C)c5c4C)c(C)c3n(C)c2c1 CHEMBL3797931 N/C1=N/c2ccc(cc2)OCCCCCOc2ccc(cc2)N1 CHEMBL544330 -[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)c(O)c1 CHEMBL315519 +[N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c(O)c1 CHEMBL315519 CCOC(=O)[N-]c1ccc(S(=O)(=O)I)cc1 CHEMBL2079822 Nn1cn[n+](Cc2ccc3sc(B(O)O)cc3c2)c1 CHEMBL235951 C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(N)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O CHEMBL18842 +CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O CHEMBL5073669 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccccc3c21 CHEMBL482422 Clc1ccc(-c2nc(-c3ccc(Cl)cc3)[s+]s2)cc1 CHEMBL1998580 O=C(c1ccccc1)C(c1ccccc1)[n+]1ccn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 CHEMBL2408539 Cc1c(C(=O)/C=C/c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL511882 +CN(CCCN1CCOCC1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884166 CCO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Cl CHEMBL335630 CCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Cl CHEMBL422806 CCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Cl CHEMBL135923 -CN(CCCN1CCOCC1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884166 CCCCCCCC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21 CHEMBL1467678 CCc1c(C)[n+]([O-])c2c([n+]1[O-])CCC2 CHEMBL1520269 C[n+]1c2ccccc2c(NCCN2CCOCC2)c2oc3ccc(OCC[N+](C)(C)C)cc3c21 CHEMBL4116707 @@ -8994,9 +9560,11 @@ Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3cccs3)cn2)cc1 CHEM [N-]=[N+]=Nc1nc2c(=O)n3cnc2n1CCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]3[C@H](O)[C@@H]1O CHEMBL3342440 CC(C)(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1774865 CCCCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O CHEMBL58794 +CC[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1 CHEMBL5221377 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4108394 CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CC CHEMBL3091952 -O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@H]2CCCC[C@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1 CHEMBL1549401 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5205122 +O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@@H]2CCCC[C@@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1 CHEMBL1549401 N#Cc1cc2c(cc1N)[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-] CHEMBL339351 CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(C)cc2)c2ccccc21 CHEMBL75492 [N-]=[N+]=NCCCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 CHEMBL470400 @@ -9013,11 +9581,15 @@ COC(=O)/N=c1\[cH-][n+](-c2ccc(Cl)cc2)no1 CHEMBL3199244 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(F)cccc2Cl)cc1 CHEMBL3318398 CC12C(=O)O[C@@]3(C)C[C@@H](O)[C@H]1C[C@]23O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O CHEMBL4167281 C=C[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL1084271 +CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C)cn1)C=C2C CHEMBL5089937 CN1/C(=C\c2cccc[n+]2C)Sc2ccccc21 CHEMBL366443 +CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(-c3ccccc3)cc21 CHEMBL4951537 [O-]c1c2c(nn1-c1ccc(Cl)cc1)c1ccccc1c[n+]2Cc1ccccc1 CHEMBL440335 +Cc1cc(/C=C/c2ccc(N(C)C)cc2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5186506 CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1 CHEMBL1962949 CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)c2nccn2c1 CHEMBL4213305 CCc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL241435 +[O-][n+]1c(-c2ccc(Br)cc2)nc2c(Br)cccn21 CHEMBL5208085 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCC[N+]4(C)CCOCC4)cc3c21 CHEMBL4116773 [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3703574 CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21 CHEMBL1462215 @@ -9030,6 +9602,7 @@ CC(Cc1c[nH]cn1)NC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL557399 O=[N+]([O-])c1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1 CHEMBL2402384 CCCC[n+]1ccn(C(C)c2ccc3oc4ccccc4c3c2)c1C CHEMBL2408515 Cc1ccc(-[n+]2c(N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)c(C)c1 CHEMBL3559555 +CC1=C(I)C(C)=[N+]2C1=C(c1cccc[n+]1C)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5095979 CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1 CHEMBL257431 Nc1ccc2c(c1)c(-c1ccccc1)[n+](Cc1ccc(C(=O)O)cc1)c1cc(N)ccc21 CHEMBL236200 CCCCCCCCCCOC(=O)C[n+]1c(COc2cccc(C)c2)n(C)c2ccccc21 CHEMBL1483235 @@ -9044,7 +9617,7 @@ N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL2 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccccc3Br)c[n+]12 CHEMBL3426198 C#CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL228342 [O-][n+]1nc2c(-n3cccc3)cnn2c2cc(Cl)ccc21 CHEMBL307834 -[N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL1289862 +[N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O CHEMBL1289862 N[C@H](Cc1ccccc1)C(=O)N=[S+]([O-])(CC(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1 CHEMBL2092939 N[C@@H](Cc1ccccc1)C(=O)N=[S+]([O-])(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 CHEMBL1627231 Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1 CHEMBL597047 @@ -9084,6 +9657,7 @@ Cc1ccc(-[n+]2noc([O-])c2/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)n[nH]c2=S)cc1 CHEMBL204149 CCCCC[P+](CCCCC)(CCCCC)c1ccc(C(=O)c2ccc([P+](CCCCC)(CCCCC)CCCCC)cc2)cc1 CHEMBL75511 CCOC(=O)Cn1c2cc(OC)ccc2c2cc[n+]3nc(C)c(C)cc3c21 CHEMBL88321 CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccccc3)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2229352 +C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S@@](=N)(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O CHEMBL4782243 CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)cc1 CHEMBL4301240 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3Br)cc1)C2 CHEMBL4117477 CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc2c(c1)OCO2 CHEMBL4301716 @@ -9091,11 +9665,12 @@ CN(C)c1cc[n+](CC(=O)Nc2ccccc2C(F)(F)F)cc1 CHEMBL1740469 COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccccc1)c(C(F)(F)F)[n+]2[O-] CHEMBL2413981 CCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL2335323 C[n+]1cn([C@@H]2O[C@H](Cn3cc(CCP(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CHEMBL4208698 +CC(C)C(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5189222 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(-c3ccccc3)cc2)cc1 CHEMBL1944967 CCN(CC)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL210398 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])c1ccccc1)C(=O)[C@@]1(C)CO1 CHEMBL4555159 Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)O)n1-c1ccccc1 CHEMBL2413708 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 CHEMBL3559613 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1ccc(N)nc1=O CHEMBL3559613 CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])C(=O)NC CHEMBL333232 CCCCOc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430338 CCCCc1ccc2c(c1)c(NO)cc[n+]2[O-] CHEMBL3244957 @@ -9110,7 +9685,7 @@ CCCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 CHEMBL97608 COc1ccc(C(=O)Nc2c(C)c[n+]([O-])cc2C)c2ccc(C(F)(F)F)nc12 CHEMBL607241 N#Cc1c(NCCO)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL274180 CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cccc4[n+]3CCN4)CS[C@H]12)c1csc(N)n1 CHEMBL3559424 -C[C@@H]1CC[C@H]2C(CN=[N+]=[N-])=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 CHEMBL3038044 +C[C@@H]1CC[C@H]2C(CN=[N+]=[N-])=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 CHEMBL3038044 Cc1c[n+](C)c2ccccc2c1Nc1ccc(C(=O)Nc2ccc(Nc3cc[n+](C)cc3)cc2)cc1 CHEMBL3230743 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(N)cc3[N+](=O)[O-])cc2)cc1 CHEMBL518891 COC(=O)[C@@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL141119 @@ -9118,20 +9693,23 @@ COC(=O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N COC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL141220 [N-]=[N+]=NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 CHEMBL4169332 Cn1c([S-])n[n+]2c(N)c(C#N)c(-c3ccc(N4CCCCC4)cc3)c(C#N)c12 CHEMBL559277 -COc1ccc(O[C@H](c2cnc(N(C)C)nc2)[C@H](Oc2ccc(OC)cc2)[C@H](COS(C)(=O)=O)N=[N+]=[N-])cc1 CHEMBL3326647 +COc1ccc(O[C@H]([C@H](COS(C)(=O)=O)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326647 COc1ccc(O[C@@H]([C@H](COS(C)(=O)=O)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326646 [O-][s+]1nc(NCc2ccccc2)c(Nc2cc(Cl)cc(Cl)c2)n1 CHEMBL303423 Cc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 CHEMBL3247917 COC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1 CHEMBL128435 COc1cc(NC(C)CCCNC(=O)c2c(C)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])c2ncccc2c1 CHEMBL4289612 CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])CC(C)C)CC1 CHEMBL1442137 +C[C@@H]1Cc2cc(C(N)=O)c[n+](C)c2N1 CHEMBL5218448 C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 CHEMBL1215781 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc3ncccc3c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 CHEMBL5009566 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2181667 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCOCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2220461 Cc1c(/C=N/Nc2cccc(Cl)c2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4085880 O=C1CC(=O)[n+]2ccsc2N1Cc1cccc(Cl)c1 CHEMBL422889 CC(C)(Cc1ccc(N=[N+]=[N-])c(I)c1)NCC(O)COc1cccc2[nH]c3ccccc3c12 CHEMBL423829 CC(=O)OC1C(N=[N+]=[N-])c2c(ccc3ccc(=O)oc23)OC1(C)C CHEMBL340809 +CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-]3(OC(=O)C(=O)O3)O2)cc1 CHEMBL5186511 CCC1C(=O)N(CC)c2sc3ccccc3[n+]2C1=O CHEMBL160504 O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccc2ccccc2c1 CHEMBL4063371 CC[n+]1ccc(-c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1 CHEMBL1083550 @@ -9170,7 +9748,7 @@ COc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C) CCOC(=O)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1990684 Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccccc3)c2c1 CHEMBL4755424 Cc1ccc(C=Cc2ccc(N(C)C)cc2)[n+](C)c1 CHEMBL600100 -NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@H]3O[B-]4(O[C@@H]5[C@@H](CO)O[C@@H](N6CNC(N)=NC6=O)[C@@H]5O4)O[C@H]32)CN1 CHEMBL3278062 +NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@H]3O[B-]4(O[C@H]32)O[C@@H]2[C@H](O4)[C@@H](CO)O[C@H]2N2CNC(N)=NC2=O)CN1 CHEMBL3278062 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)F)O2)c(=O)[nH]c1=O CHEMBL224567 COc1ccc2c(c1)c(Nc1ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc1)cc[n+]2C CHEMBL3230749 [O-]/N=N\c1nc(-c2cccnc2)nc2ccccc12 CHEMBL2079817 @@ -9178,7 +9756,7 @@ Cc1c2c[n+](CCCCCN)ccc2c(C)c2c1c1cc(O)ccc1n2C CHEMBL3290740 N#Cc1c(N=[N+]=[N-])sc(C(=O)O)c1-c1ccc(Cl)cc1 CHEMBL3765693 CCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1 CHEMBL581476 Cc1ccc(C(CN=[N+]=[N-])COC(=O)C(C)(C)C)cc1C CHEMBL327085 -CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)NCCN=[N+]=[N-])CC[C@]3(C)CC[C@]21C CHEMBL1800958 +CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN=[N+]=[N-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 CHEMBL1800958 CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL346546 C[n+]1c2ccc(F)cc2c(Nc2ccccc2)c2[nH]c3ccccc3c21 CHEMBL1179686 CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 CHEMBL2029182 @@ -9188,7 +9766,6 @@ CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)[N-]S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F CHEMBL21 CC[n+]1[b-](C(C)(C)C)n(/N=C(\C)C(C)(C)C)[b-](C(C)(C)C)[n+]1CC CHEMBL1967366 CCNC(=N)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1 CHEMBL102449 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+]3(C)CCOCC3)cc12 CHEMBL4078538 -[N-]=[N+]=C1c2ccccc2-c2cccc(N)c21 CHEMBL215102 Cc1c(-c2ccc(/C=N/NC(=N)N)cc2)[n+](C)c2ccccn12 CHEMBL319246 CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL2031388 CCOc1ccc2c(c1)n1ncc(C(=O)c3cccn3C)c1n[n+]2[O-] CHEMBL408031 @@ -9212,8 +9789,8 @@ O=C1C(C2=[N+]([O-])c3ccccc3C2=O)=[N+]([O-])c2ccccc21 CHEMBL1965218 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1cc[n+](Cc2ccc(F)cc2F)c1 CHEMBL1852242 CC1C(=O)O[B-]2(c3ccccc3)Oc3ccccc3C=[N+]12 CHEMBL2310972 CSc1ccccc1/C=C/C(=O)N(C)[O-] CHEMBL82843 -Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)NO)cc1)[n+]2C CHEMBL105709 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc2c(c1)Cc1ccccc1-2 CHEMBL3248594 +Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)NO)cc1)[n+]2C CHEMBL105709 N[n+]1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1S(=O)(=O)c1c(F)cccc1F CHEMBL189894 F[B-](F)(F)c1ccc(OCc2ccccc2)cc1 CHEMBL3960716 C[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1ccccc1 CHEMBL3742438 @@ -9228,6 +9805,7 @@ CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)C(C)(C)CC[N+]=2C CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(F)c1 CHEMBL4300508 CCOc1cc[n+]([C-](C#N)C#N)cc1 CHEMBL1989589 Cc1ccc(S(=O)(=O)NCC(=O)C=[N+]=[N-])cc1 CHEMBL96176 +[O-][s+]1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21 CHEMBL4855014 [C-]#[N+]c1coc(C(=O)N2CC3CNCC(C3)C2)c1 CHEMBL3676989 COc1ccc(Cn2c(-c3ccccc3)nc3c4ccccc4[n+](Cc4ccc(OC)cc4)cc32)cc1 CHEMBL1795710 CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O CHEMBL461568 @@ -9236,7 +9814,9 @@ O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)c1 CHEMBL590890 Cc1ccc[n+]([O-])c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 CHEMBL3689723 COC(=O)/C(=C/c1ccc(Cl)cc1)CN=[N+]=[N-] CHEMBL2147820 CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccc(C(F)(F)F)o3)n(CC)c1=O)N2C CHEMBL4300095 +CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] CHEMBL4876930 CCCCC1Cc2cc(O)ccc2-c2n1c1ccc(O)cc1[n+]2C CHEMBL1967838 +Cc1c(C)[n+]([O-])c([C@@H](C(C)C)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4894907 COc1ccc2c(/C=C/[Se](=O)(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1 CHEMBL4789500 [C-]#[N+]c1ccccc1/C=C(\CCC)c1ccccc1 CHEMBL3612365 COc1cc(C(=O)/C=C/c2cc[n+](C)cc2)cc(OC)c1OC CHEMBL137460 @@ -9245,8 +9825,8 @@ O=C(C[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1 CHEMBL475393 [N-]=[N+]=Nc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)c(O)c1 CHEMBL555967 [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2sc(Br)cc12 CHEMBL3669156 CCOC1(OCC)C2c3ccccc3C([n+]3cnn(C)c32)C1(C)C CHEMBL53472 -[N-]=[N+]=C1c2ccccc2-c2c(N)cccc21 CHEMBL215313 CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCCCc1ccc(N=[N+]=[N-])cc1)C(=O)O CHEMBL379894 +CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5194953 CCc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CC(CN1CCOCC1)C3 CHEMBL447340 C[n+]1c2ccc(Cl)c(Cl)c2cc2[nH]c3ccccc3c21 CHEMBL193834 CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21 CHEMBL461579 @@ -9272,7 +9852,7 @@ COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N=[N+]=[N-])cc3)cc2)[nH]1)C(C) CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL3306623 Cc1cccc(=O)c([O-])c1 CHEMBL2002746 [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCO3 CHEMBL484545 -O=c1nc(N2[C@H]3C[C@@H]2CN(CC2CCCCC2)C3)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 CHEMBL4467871 +O=c1nc(N2[C@@H]3C[C@H]2CN(CC2CCCCC2)C3)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 CHEMBL4467871 c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCCCCN1 CHEMBL2391687 Cc1ccc(S(=O)(=O)NCCC(=O)C=[N+]=[N-])cc1 CHEMBL94758 NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc2c1N=S=N2 CHEMBL4583336 @@ -9280,9 +9860,12 @@ COc1ccc(CCN=[N+]=[N-])cc1 CHEMBL3236163 CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3)n(CC)c1=O)N2C CHEMBL4302879 CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)c2ccccc2C1=O CHEMBL2001305 [N-]=[N+]=Nc1ccccc1-c1ccccc1 CHEMBL3236183 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O CHEMBL5209268 +Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1 CHEMBL5086501 +Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1 CHEMBL5091732 CC12CCCCC1(Cl)[N+]([O-])=[N+]2[O-] CHEMBL8248 CC[N+](C)(CC)CCO[B-]1(OCC[N+](C)(CC)CC)n2c(C)c(I)c(C)c2C=C2C(C)=C(I)C(C)=[N+]21 CHEMBL4780503 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](Cc7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4531352 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6cc[n+](Cc7ccc8ccccc8c7)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4531352 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640872 [C-]#[N+]c1ccc(NC(c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640850 CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1N=[N+]=[N-] CHEMBL509219 @@ -9299,6 +9882,7 @@ CCn1c[n+](Cc2ccc(C[n+]3cn(CC)c4ccccc43)cc2)c2ccccc21 CHEMBL2298284 COc1ccc(-n2nc3c4ccccc4c[n+](Cc4ccccc4)c3c2[O-])cc1 CHEMBL122288 [N-]=[N+]=N[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O CHEMBL374017 O=C(O)c1cnn2c1n[n+]([O-])c1cnccc12 CHEMBL502739 +N[C@@H](Cc1ccc([B-]23OC[C@H]4O[C@@](CO)(O2)[C@@H](O3)[C@@H]4O)cc1)C(=O)O CHEMBL5207379 C#CC[n+]1c(C#Cc2ccc(C)cc2)sc2ccccc21 CHEMBL322895 COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL13779 CC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21 CHEMBL1303557 @@ -9309,12 +9893,12 @@ O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@H]1C[C@@]34C[C@@H](N2)S[C@@]4(O)C[C@H]1O CHEM COc1ccc(-c2ccc3cc(OC)ccc3[o+]2)cc1 CHEMBL518920 CCn1cc(C(=O)NCc2ccc(S(=O)(=NC#N)C(C)C)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C CHEMBL3912480 Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)on1 CHEMBL1779313 -[C-]#[N+][C@@]1(C)[C@H]2CC[C@H]3[C@@H]4[C@@H]2[C@@H](C[C@H](C)[C@H]4CC[C@]3(C)N=C=S)C[C@H]1C CHEMBL368833 +[C-]#[N+][C@]1(C)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(N=C=S)[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL368833 CC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C#N CHEMBL1988876 [C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@](C)([N+]#[C-])[C@@H]3CCC(=C)[C@@H]1[C@H]23 CHEMBL1911840 [C-]#[N+]C1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1 CHEMBL3688454 CN(C)C(=Nc1nc(N(C)C)s[s+]1)N(C)C CHEMBL2008292 -[N-]=[N+]=NC[C@H]1OCO[C@H](CN=[N+]=[N-])[C@H]2OCCOCCOc3ccccc3OCCOCCO[C@H]12 CHEMBL1979099 +[N-]=[N+]=NC[C@H]1OCO[C@H](CN=[N+]=[N-])[C@H]2OCCOCCOc3ccccc3OCCOCCO[C@@H]21 CHEMBL1979099 CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL177824 COc1cc(F)ccc1-c1nc(Nc2cc(CS(C)(=O)=NC#N)cc(C(F)(F)C(F)(F)F)c2)ncc1F CHEMBL3984385 Cc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1 CHEMBL1541637 @@ -9354,9 +9938,10 @@ C[C@H](N)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@H](CCC(=O)C=[N+]=[N-])C(=O)O C CCCCCCCCCCCCCCCCCCCCCCOC(=O)P(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3350651 CCc1n[n+]([O-])c2ccc(OCCOC)cc2[n+]1[O-] CHEMBL395381 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NCCCCCO)nc(N)nc32)O[C@@H]1CO CHEMBL602297 +CCOc1ccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc(C)cc2)cc1 CHEMBL4917066 C[n+]1ccc(Nc2ccc(/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1 CHEMBL3230765 CCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1 CHEMBL4117409 -COc1ccc(C2=[N+]3C(=C(CCCCc4cn(C[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]65)nn4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1 CHEMBL3692694 +COc1ccc(C2=[N+]3C(=C(CCCCc4cn(C[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O[C@H]56)nn4)c4ccc(-c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1 CHEMBL3692694 [N-]=[N+]=Nc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccccc1 CHEMBL3753772 C=C(C)COC[n+]1ccn(C)c1/C=N/O CHEMBL147174 C#CCNC(=O)CSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O CHEMBL3884239 @@ -9369,6 +9954,7 @@ C#CCOc1ccc(C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc2ccccc2 C#CCOc1ccc(C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1 CHEMBL4555678 Brc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1 CHEMBL601914 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c(C)[n+]2[O-] CHEMBL1989613 +CC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5221194 FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F CHEMBL593914 CCNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430344 C=CCN=C([S-])/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1 CHEMBL1574200 @@ -9376,18 +9962,19 @@ CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](= Cc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2O)c1 CHEMBL1508001 [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N=[N+]=[N-])nc4c(N)ncnc43)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H]1O CHEMBL607882 c1ccc2c(c1)Nc1cccc3cc4[n+](c-2c13)CCC4 CHEMBL43453 +C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)CCCCNC(=O)CN)c2oc3ccccc3c21 CHEMBL5208334 COc1cccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)c1 CHEMBL3086836 -Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 CHEMBL2373171 CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cccc(N=[N+]=[N-])c21 CHEMBL247221 Cc1c(C)[n+]([O-])c2cc(/C=N/NC(=O)NCCc3ccccc3)ccc2[n+]1[O-] CHEMBL2269573 CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1CN=[N+]=[N-] CHEMBL4096226 N#Cc1c(N)[n+]([O-])c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2[n+]1[O-] CHEMBL300450 -O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 CHEMBL1981957 CN(C)/[N+]([O-])=N/Oc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL259306 +O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 CHEMBL1981957 +COc1ccc(C(=O)C[n+]2cn(CC(C)C)c3c2C(=O)c2ccccc2C3=O)cc1 CHEMBL4856432 [N-]=[N+]=Nc1ccc(CCCCC(O)/C=C/C2CCCC(O)(CC(=O)O)C2)cc1 CHEMBL164721 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4534488 COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)C(C)(C)C)cc2F)cc1 CHEMBL131301 -CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12 CHEMBL3753842 +CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C2[C@@H]1N=[N+]=[N-] CHEMBL3753842 Cc1ccccc1C(=O)Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1 CHEMBL1533783 CN1CCN(c2cc(/C=C/c3cc([N+](=O)[O-])ccc3O)[n+](C)c3ccccc23)CC1 CHEMBL3425888 Cn1nnc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21 CHEMBL1390804 @@ -9414,6 +10001,7 @@ CCN(CC)[c+]1sc2c(s1)C(c1ccc(F)cc1)Oc1ccccc1-2 CHEMBL3815253 CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 CHEMBL564872 COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1ccc(C)cc1)N2 CHEMBL281984 COc1ccc([N+]2=C3CCCCCN3CC2(O)c2ccc(-c3ccccc3)cc2)cc1 CHEMBL4590584 +COc1ccccc1Nc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4854159 CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCOC(=O)c1ccccc1OC(C)=O CHEMBL410861 Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=[N+]=[N-] CHEMBL76846 C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6c(F)c(F)c(N=[N+]=[N-])c(F)c6F)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O CHEMBL131402 @@ -9440,14 +10028,16 @@ N#Cc1c(N)[n+]([O-])c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[n+]1[O-] CHEMBL139638 CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])C(=O)NCCc1ccccc1 CHEMBL118123 CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccc(OC)cc1 CHEMBL2409255 CCCCC(=O)N/S(=N/C(=O)c1ccccc1)C(Cl)(Cl)Cl CHEMBL2006040 +CC(C)n1c2c([n+](C)c1-c1ccccc1)CN(c1nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s1)C2 CHEMBL5221349 CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2229356 COc1ccc2c(c1)[n+]([O-])nc(NC1CCC1)[n+]2[O-] CHEMBL2153340 -CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091944 +CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091944 COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)cc3)cc1)CC2 CHEMBL1771532 Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC(=N)N2CCCC2)cc1 CHEMBL319869 N#Cc1ccc(Oc2c[s+]([O-])c3ccccc23)cc1 CHEMBL593561 COc1ccc(-c2c(Sc3ccc(C)cc3)c3ccc(OC)cc3[s+]2[O-])cc1 CHEMBL1526377 Cc1ccc(CN2C=CC(=[N+]3CCCC3)CC2(C)C)cc1 CHEMBL4300786 +COc1ccc(C(=O)C[n+]2cc(-c3cccc(Br)c3)n(C)c2N)cc1 CHEMBL4956582 COc1ccc2c(c1)[n+]([O-])nc(NCOC(C)c1ccccc1)[n+]2[O-] CHEMBL1689501 COc1ccc(OC)c(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1 CHEMBL1320020 O=C(C[n+]1ccn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccc(Br)cc1 CHEMBL2408537 @@ -9460,17 +10050,18 @@ Cc1ccc(-n2c(Cc3n[n+](-c4ccccc4)c(C)n3-c3ccc(C)cc3)n[n+](-c3ccccc3)c2C)cc1 CHEMBL [N-]=[N+]=NC(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1964618 CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1 CHEMBL1721330 CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc([S+](C)([O-])=NC#N)cc1 CHEMBL2172021 -c1ccc([I+]c2ccccc2)cc1 CHEMBL481680 CCCCCNc1c(OC)ccc2c(Cc3ccccc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4117582 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928557 C[n+]1c(-c2cccc(C(=O)NCCC(=O)NC(CCCN=C(N)N)C(=O)O)c2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL131146 O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1 CHEMBL1375090 +O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1 CHEMBL1725283 O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1 CHEMBL928 [3H]/C(=N\N1CC(=O)[N-]C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 CHEMBL2067986 -O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1 CHEMBL1725283 C=C/[N+]([O-])=N/CCCCCCCCn1nncc1CCC(C)C CHEMBL4439501 Brc1ccc(C[n+]2cn(Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 CHEMBL4105476 COC(=O)CN1C(=O)c2cccc3cc(N=[N+]=[N-])cc(c23)C1=O CHEMBL80834 +CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@](C)(=N)=O)c2)cc1 CHEMBL4226421 +CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1 CHEMBL4226803 CC(C)c1cc(C(C)C)[n+]([O-])c(N)c1C(=O)O CHEMBL3110062 COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2[O-] CHEMBL490076 CCOC(=O)CCC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(CC)c2nc3ccccc3nc21 CHEMBL295781 @@ -9493,6 +10084,7 @@ CCN1/C(=C/c2ccc3cc(F)ccc3[n+]2CC)C=Cc2ccccc21 CHEMBL4302334 Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC3=NCCCN3)cc1)[n+]2C CHEMBL319919 C[n+]1c2ccccc2c(NCCN2CCCCC2)c2oc3ccc(OCC[N+]4(C)CCCCC4)cc3c21 CHEMBL4116496 CCCCCCCCc1ccc(C[n+]2ccc(N3CCC(C)CC3)cc2)cc1 CHEMBL3086786 +C[C@H]1[C@H](OC(=O)CCC(=O)NCCCNc2c3ccccc3[n+](C)c3[nH]c4ccccc4c23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 CHEMBL5202365 CC(C)(C)C1CS(=O)(=O)C(C2=CC(=[N+]=[N-])C=CC2=O)S(=O)(=O)C1 CHEMBL27570 CCCCCCCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCCCCCCC)c2)c1 CHEMBL4650601 COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1 CHEMBL1720244 @@ -9501,6 +10093,7 @@ COc1ccc(-c2cn3c([n+]2-c2ccc(C)cc2)CCCCC3)cc1 CHEMBL1492936 C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21 CHEMBL107318 C[n+]1c(-c2cccc(C(=O)NCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)c2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL1182776 CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)n(Cc2ccccc2)c2ccccc21 CHEMBL600766 +CCC(C)[n+]1c2c(n(C3CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4878535 [N-]=[N+]=NCCCNc1ccnc2cc(Cl)ccc12 CHEMBL2408420 Cn1c(=O)c(Cl)c(N=[N+]=[N-])c2ccccc21 CHEMBL1997486 CCc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2 CHEMBL1463549 @@ -9508,6 +10101,7 @@ C[n+]1ccn(CCC(=O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL160037 Nc1cc[n+](Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1 CHEMBL48016 COc1ccc2cc3[n+](cc2c1NCCCCOc1cccc2ccccc12)CCc1cc2c(cc1-3)OCO2 CHEMBL1915208 Cn1ncnc1-c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 CHEMBL2348544 +CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)nc5c4)[nH]c3c2)CC1 CHEMBL5174726 CCOC(=O)c1c2[nH]c3ccccc3c2c(OC)c[n+]1C CHEMBL1183461 CCOC(=O)c1cccc(OS(=O)(=O)[N-]C(=O)Nc2nc(C)cc(C)n2)c1 CHEMBL4458406 CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O CHEMBL3747005 @@ -9526,12 +10120,14 @@ CC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21 CHEMBL4462599 COc1ccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL1689495 Nc1ccc(Cl)c[n+]1CCCCCCCCCCCC[n+]1cc(Cl)ccc1N CHEMBL235534 [S-]c1c(-c2ccc(Cl)cc2)sc2cccc[n+]12 CHEMBL296726 +[N-]=[N+]=Nc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 CHEMBL5187732 CSP(=NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270449 CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O CHEMBL4218673 Cc1ccc(-n2cc(-c3ccccc3)[n+](Cc3ccc(C(C)(C)C)cc3)n2)cc1 CHEMBL4302814 C[n+]1ccn(CCC[n+]2ccc(C(N)=O)cc2)c1/C=N/O CHEMBL28085 COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)c2nc3ccccc3c-2c1C CHEMBL347211 -[N-]=[N+]=N[C@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)[C@H]1N CHEMBL445411 +CC1=C(I)C(C)=[N+]2C1=C(c1cccnc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5074762 +[N-]=[N+]=N[C@@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@@H]1CO CHEMBL445411 CCN(CC)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)c(O)c1 CHEMBL4117021 Nc1ncnc2c1c1c([O-])nc([O-])nc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL604595 CCN(CC)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O CHEMBL2016842 @@ -9540,7 +10136,6 @@ CC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1CCCCC(=O)O CHEMBL369136 C=C(CN=[N+]=[N-])[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C CHEMBL284891 C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1 CHEMBL1096994 COc1ccccc1[N+]1=C2CCCCCN2C(O)(c2ccc(-c3ccccc3)cc2)C1 CHEMBL4793914 -Nc1ccc([S+]2(=O)Nc3nccc[n+]3[Ag-4]O2)cc1 CHEMBL3546122 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 CHEMBL4082392 CN1/C(=C/c2cc[n+](C)c3c(-c4ccccc4)cccc23)Sc2ccccc21 CHEMBL4578123 N#Cc1c(-c2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209163 @@ -9552,11 +10147,11 @@ CC[n+]1c[nH]c(C)c1CN1CCN(c2ccccc2)C1=O CHEMBL115288 Cc1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-] CHEMBL397307 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL97437 [N-]=[N+]=NC[C@H]1OC(n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL609519 -CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 CHEMBL1939853 CC[n+]1ccccc1-c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4cccc[n+]4CC)cc3)cc2)cc1 CHEMBL3230730 +CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 CHEMBL1939853 +N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL2430609 CCCCCC#CC[n+]1ccn(CCCCCCCCCCCCCC)c1C CHEMBL1739358 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21 CHEMBL41823 -N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL2430609 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccncc3)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL4538669 CCCCCCCCC[C@@H]1C[C@@H]2CCc3c(C(=O)OCCCCNC(=N)N)c(CCCCC)nc([n+]32)N1 CHEMBL1078458 CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091945 @@ -9567,6 +10162,7 @@ O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(F)cc1 CHEMBL1876121 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL121663 Cc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1 CHEMBL236740 C(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1 CHEMBL1771548 +CSc1nncc(-c2cnnc(SCCCN=[N+]=[N-])n2)n1 CHEMBL4876574 Cc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N\NC(=O)C[n+]2ccccc2)cc1 CHEMBL2009131 [N-]=[N+]=NCc1csn(-c2ccccc2)c1=O CHEMBL487269 [O-][n+]1nc2c(Cl)cnn2c2cc(Cl)ccc21 CHEMBL229133 @@ -9579,21 +10175,26 @@ CCN(CC)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+]3(C)CCOCC3)cc12 CHEMBL4117653 CC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1 CHEMBL4297276 COc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL211782 CCCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244940 +Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C CHEMBL5092267 +CCCCn1c2c([n+](C(C)CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4865416 CN1/C(=C/c2cc[n+](C)c3cc(-c4ccccc4)ccc23)Sc2ccccc21 CHEMBL4582402 -CN(C)c1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)cc1 CHEMBL202390 CN(C)c1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)cc1 CHEMBL213059 +CN(C)c1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)cc1 CHEMBL202390 CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccc(N=[N+]=[N-])c(I)c2)C1 CHEMBL352717 +CN(C)c1ccc(/C=C/c2cc(NCCCc3ccccc3)[n+](C)c3ccccc23)cc1 CHEMBL5186300 CCN(CCCC(=O)OC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1 CHEMBL1778458 CN(C)c1cc[n+](/C(C([S-])=NCc2ccco2)=C(/O)c2ccc(Cl)cc2)cc1 CHEMBL1342541 [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccn3)C2=S)cc1C(F)(F)F CHEMBL3962284 CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(C(C)=O)cc12 CHEMBL1442667 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)s1)C3 CHEMBL61971 +[N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1 CHEMBL5191973 CCC1(CC)[N+]([O-])=C(C)C(c2ccccc2)=[N+]1[O-] CHEMBL1867584 CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)COC2=O)cc1 CHEMBL353744 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(F)cc1 CHEMBL2311003 +COc1ccc(C(=O)Cn2cn[n+](CC(=O)c3ccc(OC)cc3)c2)cc1 CHEMBL5005151 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)c1Cl CHEMBL4113192 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1Cl CHEMBL3901064 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)c1Cl CHEMBL4109730 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1Cl CHEMBL3901064 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1Cl CHEMBL3908351 CN(c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3cc(Cl)cc(Cl)c3)cc2)cc1)c1cc(Cl)cc(Cl)c1 CHEMBL189334 CC(C)Cc1ccc(C(C)c2nn(CN3CCN(c4ccccc4)CC3)c(=S)n2/N=C/c2c([O-])on[n+]2-c2ccccc2)cc1 CHEMBL2041502 @@ -9616,7 +10217,7 @@ CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O CHE [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21 CHEMBL1311351 [C-]#[N+]c1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(C)sc12 CHEMBL3669153 C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4C)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL258953 -CC(=O)N[C@H]1[C@@H](N=[N+]=[N-])O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O CHEMBL1732012 +CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-] CHEMBL1732012 N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 CHEMBL196030 CCN1C(=O)C(N=[N+]=[N-])(c2ccccc2)C(=O)c2ccccc21 CHEMBL1978040 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)N(C)C)C1 CHEMBL229558 @@ -9642,18 +10243,18 @@ Cn1c(N=Nc2ccc(N3CCOCC3)cc2)[n+](C)c2ccccc21 CHEMBL1479759 Cc1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3290743 CCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1C CHEMBL2335349 CNCCNc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nc(N)sc4Cl)[C@H]3SC2)cc1 CHEMBL259485 -COC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL4532938 O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1 CHEMBL1430882 +COC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL4532938 COc1ccc2c(c1)[n+]([O-])c(-c1ccccc1Cl)c(N)[n+]2[O-] CHEMBL1984497 Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1 CHEMBL1556080 COc1cccc2c(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12 CHEMBL3306622 CCCOc1ccc2c3cc[n+](CCC(C)C)c(C)c3n(CCC)c2c1 CHEMBL3415679 COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1CN=[N+]=[N-] CHEMBL4586235 COC(=O)C[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL303848 +CN(C)c1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4172251 CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1 CHEMBL1579232 O=[N+]([O-])c1ccc2c(c1)n1c(N3CCCC3)[n+]3ccccc3c1c1c3ccccn3c(N3CCCC3)[n+]21 CHEMBL3350643 CC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccccc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12 CHEMBL3747791 -CN(C)c1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4172251 [N-]=[N+]=Nc1cc2cc(Cl)cc(Cl)c2oc1=O CHEMBL3984976 C#CC[n+]1ccc(N)c(N)c1 CHEMBL1928399 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(Cl)cccc2Cl)cc1 CHEMBL3318399 @@ -9671,6 +10272,7 @@ CCCC(=O)OC1O[C@H](CO)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1NC(=O)CN=[N+]=[N-] Nc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1 CHEMBL1603325 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CN2)c1C CHEMBL4108822 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CN2)c1C CHEMBL4109815 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4ccc(C)cc4)c3c[n+]1CC2 CHEMBL5201890 O=C1C=C2C(=Nc3c2c2c(c4c3=NC3=C4CCC=C3)C=NC=2)CC1 CHEMBL408953 COC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL175744 COC1=CC(=O)C(=O)c2c1nc1c(C)c3ccn(C)cc3c(C)c21 CHEMBL348531 @@ -9719,6 +10321,7 @@ c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1 CHEMBL186589 CN1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1 CHEMBL4117222 CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814029 CN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884798 +CCCCNc1nc(N)nc2ccc(Cc3ccc(CN=[N+]=[N-])cc3)nc12 CHEMBL5081963 CO/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 CHEMBL1210072 CCC(CO)N1C(C)=CC(=Cc2sc3ccccc3[n+]2Cc2ccccc2)C=C1C CHEMBL1484167 CCOP(=S)(N/N=C/c1cccc[n+]1[O-])OCC CHEMBL3278441 @@ -9741,6 +10344,7 @@ CC(=O)OCC1OC([n+]2cn(CCO)c3c(O)nc(N)nc32)C(OC(C)=O)C1OC(C)=O CHEMBL331061 C/C(=N\[N-]C(N)=S)c1cccs1 CHEMBL2373111 CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O CHEMBL1200772 Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1 CHEMBL1944964 +Cn1c2c(c3ccccc31)CC[N+](c1ccc(F)cc1)=C2 CHEMBL5185292 CCOc1ccc(S(=O)(=O)N(CCCN)c2cc(OC)c(N=[N+]=[N-])cc2OC)cc1 CHEMBL4538529 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(N)Cc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL1743596 CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL552538 @@ -9749,11 +10353,14 @@ CC1=C(C=O)C(C)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F CHEMBL1092713 COc1c(OC)c2c3c(cc[n+]2[O-])c2ccccc2n3c1=O CHEMBL3401852 CN(CCc1ccccn1)/[N+]([O-])=N/O CHEMBL1991634 [O-][n+]1nc(CCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCO3 CHEMBL484214 +COc1ccc([B-](F)(F)F)cc1 CHEMBL5192652 O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc(Cl)cc1 CHEMBL3291138 [O-][n+]1nc(NC2CC2)[n+]([O-])c2ccc(Cl)cc21 CHEMBL2153330 N#Cc1c(-c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209350 Cn1cnc2c(c1=O)[n+](C)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL3351029 +CC[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F CHEMBL5183215 c1ccc(CSc2ncnc3c2ncn3Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 CHEMBL3326561 +CCC[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1 CHEMBL5200772 CC(=O)c1c([O-])cc(C)oc1=O CHEMBL2107528 [N-]=[N+]=NC(Cn1cnc2c(O)ncnc21)C(O)CO CHEMBL82233 Cc1c2cc[n+](C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL1237151 @@ -9790,11 +10397,12 @@ Cc1cc(/C(O)=C(/C([S-])=Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl CHEMBL1579745 CCCCCCc1cc([S+](C)(=N)[O-])cc2c(=O)c3cc(C(=O)O)ccc3oc12 CHEMBL1627264 COc1cnc(C2CCCc3c4[nH]c5ccccc5c4c(OC)c[n+]32)c2[nH]c3ccccc3c12 CHEMBL3401861 [N-]=[N+]=CC(=O)OC1CCc2ccccc21 CHEMBL1980146 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc([N+](=O)[O-])cc3)CCCN21 CHEMBL4854143 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccccc2[n+]1C CHEMBL567070 COC(=O)[C@H](c1ccc([125I])cc1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1 CHEMBL1641698 COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1 CHEMBL1641692 -Fc1cccc2c1-c1c(Cl)cccc1[I+]2 CHEMBL4302748 CCCCCCCCCOC[n+]1cn(Cc2ccccc2)c2ccccc21 CHEMBL1532828 +CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3 CHEMBL4869000 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4582677 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4545125 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4581001 @@ -9802,10 +10410,11 @@ CC1=CC(C)=[N+]2C1=C(CCC(=O)N/N=C1\CC(c3ccc(O)c(O)c3)Oc3cc(O)ccc31)c1c(C)cc(C)n1[ CN(C)CCC[N+](C)(C)CCCn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 CHEMBL3407740 Cc1oc(=O)oc1COC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL3906513 COc1ccc(Nc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c(OC)c1 CHEMBL4301217 -Fc1cccc2c1-c1ccccc1[I+]2 CHEMBL4300028 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)c4cccc(F)c4)c3c[n+]1CC2 CHEMBL5191283 O=c1c2ccccc2[s+]([O-])c2[nH]nnc12 CHEMBL306821 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)C45CC6CC(CC(C6)C4)C5)c3c[n+]1CC2 CHEMBL5189130 CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(N3CCCCC3)c(N3CCCCC3)cc2[n+]1[O-] CHEMBL3753581 -C[n+]1nn(Cc2cccc(Cl)c2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4791534 +C[n+]1nn(Cc2cccc(Cl)c2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4791534 [C-]#[N+]CCNC(CN1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O)c1ccc2c(c1C)COC2=O CHEMBL3925237 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1 CHEMBL287331 COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(C(F)(F)F)cc1)c(C)[n+]2[O-] CHEMBL1255042 @@ -9825,10 +10434,12 @@ C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n CC(C)(C)OC(=O)NCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL443529 Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1254874 C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCC(=O)C=[N+]=[N-])NC1=O CHEMBL2310898 +C[S+](C)c1c([O-])[nH]c(=O)n(-c2ccccc2F)c1=O CHEMBL4927553 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 CHEMBL543946 O=S(=O)(c1ccc(/N=N/[O-])nc1)c1ccc2ccccc2c1 CHEMBL2079806 CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL248660 CNC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C CHEMBL1085029 +Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(-n3ccnc3)c(-n3ccnc3)cc2[n+]1[O-] CHEMBL4861924 CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CSC12)c1cnc(N)s1)C(=O)O CHEMBL3559547 CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCCc1cc[n+](C)cc1)OCCCc1cc[n+](C)cc1 CHEMBL4783475 CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1 CHEMBL371922 @@ -9839,11 +10450,10 @@ Cc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1 CHEMBL236949 O[B-]1(O)OO[B-](O)(O)OO1 CHEMBL3707333 Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)[n+](C)c1 CHEMBL1852566 C[n+]1ccc2c3ccccc3n3c(=O)ccc1c23 CHEMBL3747366 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](CC(=O)c7ccccc7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4435819 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](CC(=O)c7ccccc7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4435819 CCN(CC)CCNc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL482415 CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1 CHEMBL4301571 O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)F)c1 CHEMBL2104999 -CC#C[I+]c1ccccc1 CHEMBL3350642 CNC(=O)NCCCCC[n+]1ccc2c(C)c3c(c(C)c2c1)c1cc(O)ccc1n3C CHEMBL3290749 CN(C)c1cc[n+](Cc2ccc(Cn3cnc(N)c4ncnc3-4)cc2)cc1 CHEMBL1963129 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)s2)[C@@H](C)O)c(C)c1Cl CHEMBL3640846 @@ -9867,6 +10477,7 @@ COc1cc(F)ccc1-c1nc(Nc2cc(CS(C)(=O)=NC#N)cc(C(F)(F)F)c2)ncc1F CHEMBL3937866 COC(=O)CCNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 CHEMBL9280 CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-] CHEMBL2180713 CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814001 +COC(=O)c1cc2c3ccccc3[nH]c2[n+]([O-])c1C CHEMBL5171604 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC CHEMBL4301736 COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@H]5CC(=O)N2[C@H]1[C@H]5[C@H]4CC3=O CHEMBL2164627 CCCCCCC[C@@H]1C[C@@H]2CCc3c(C(=O)O)c(C)nc([n+]32)N1 CHEMBL1078459 @@ -9877,6 +10488,7 @@ CC[Se](=O)(=O)c1ccccc1 CHEMBL288743 CCC[n+]1c(C)c(C)n(C)c1SCC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O CHEMBL2413701 O=C(/C=C/c1cc[n+](Cc2ccccc2Br)cc1)c1cc2ccccc2o1 CHEMBL3635027 CC(C)(C)c1ccc(CC2C(=[N+]3CCCC3)C=CN(Cc3ccccc3)C2(C)C)cc1 CHEMBL4781568 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccccc1 CHEMBL2234905 CCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 CHEMBL1813534 [C-]#[N+]c1ccc(COc2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cc1 CHEMBL3651591 Nc1c(-c2ccccc2-c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1977782 @@ -9887,9 +10499,9 @@ CC(=O)Nc1nnc(S([NH-])(=O)=O)s1 CHEMBL1200814 COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C2CCCCC2)cc1OC CHEMBL4577197 COc1ccc2c(c1)[n+]([O-])c(C(=O)c1ccc3ccccc3c1)c(C(F)(F)F)[n+]2[O-] CHEMBL391121 CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL138791 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccccc1 CHEMBL2234905 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4573070 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4573070 CC[n+]1c(-c2ccc([N+](=O)[O-])cc2)cn2cccnc21 CHEMBL1649874 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4ccccc4)c3c[n+]1CC2 CHEMBL5194537 Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1ccco1)c(C#N)[n+]2[O-] CHEMBL2430636 COc1ccc(N=[N+]=[N-])cc1 CHEMBL3236175 C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O CHEMBL149084 @@ -9902,10 +10514,12 @@ CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1 CHEMBL1609958 COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCOCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1OC CHEMBL4162342 Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL1254133 Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(CCC(C)C)c2)cc1 CHEMBL1335343 +Cc1cc2c3cccn3c3cc(Cl)ccc3[n+]2nc1C CHEMBL5201710 COC(=O)[C@H](c1ccc(N=[N+]=[N-])cc1)[C@H]1CCCCN1 CHEMBL2062933 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1OC CHEMBL3659132 CN(C)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCCC[N+](C)(C)C)cc12 CHEMBL4117639 CO[C@@]1([N-]C(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CO[C@@H]21 CHEMBL2079730 +COc1ccc2nc(COCCCCCCN=[N+]=[N-])cc(NCc3ccc(F)cc3)c2c1 CHEMBL5095800 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c2ccsc12 CHEMBL3640877 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O)c2ccsc12 CHEMBL3640878 Cc1cc(-c2ccn3nc(N)c(-c4ccn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL4745355 @@ -9956,12 +10570,13 @@ COc1ccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)cc1 CHEMBL3628620 N#Cc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] CHEMBL3392196 C[n+]1c2ccccc2c(NCCN2CCOCC2)c2[nH]c3ccccc3c21 CHEMBL484671 O=C(/N=S(/NC(=O)c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1 CHEMBL1987327 +CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O CHEMBL5089483 N#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1 CHEMBL1357277 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1cc[n+](CC(=O)c2cccc(Br)c2)c1 CHEMBL4458402 O=[N+]([O-])c1ccccc1C=Cc1ccc2no[n+]([O-])c2c1 CHEMBL1632283 C[n+]1c(-c2ccc(C(N)=S)cc2)cn2ccccc21 CHEMBL104433 -CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)nc1 CHEMBL4108868 -[C-]#[N+][C@@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@]21C3 CHEMBL3586299 +CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)nc1 CHEMBL4108868 +[C-]#[N+][C@@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@]12C3 CHEMBL3586299 Cc1cccc2n1cc(COc1ccc(/C=N/NC3=NCCN3)cc1)[n+]2C CHEMBL106178 C[S+](=N)([O-])C[C@@](O)(CC(=O)O)C(=O)O CHEMBL1627232 CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(-c3ccccc3)cc12 CHEMBL561561 @@ -9974,9 +10589,11 @@ Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccc3)c2=O)c1 CHEMBL2420232 [O-][n+]1c2ccccc2[n+]([O-])c2c(O)cccc21 CHEMBL4748016 C[n+]1c(/C=C2\C=CN(CC(=O)NCCOCCN)c3ccccc32)sc2ccccc21 CHEMBL4469808 C#CC[n+]1ccccc1N CHEMBL4574613 +O=[N+]([O-])c1cccc(I(=O)=O)c1 CHEMBL118998 Cn1c(=O)c2ccccc2c(=O)n1CCN=[N+]=[N-] CHEMBL3290855 COc1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C CHEMBL67592 O=C(/C=C/c1cccc([N+](=O)[O-])c1)[n+]1nn([O-])c2ccccc21 CHEMBL3932571 +Cc1ccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc3c(c2)OCO3)cc1 CHEMBL4897621 O=c1n(N=[S+]([O-])(c2ccccc2)c2ccccc2)c(=O)n2n1C1C=CC2CC1 CHEMBL2002524 CCCCn1cc([C+](c2cn(CCCC)c3ccccc23)c2cn(CCCC)c3ccccc23)c2ccccc21 CHEMBL1253718 CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL468678 @@ -9986,17 +10603,19 @@ CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1 CHEMBL1797 O=C1NC(=S)[N-]/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NCC3)s1 CHEMBL3103422 CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 CHEMBL3039505 Nc1c(C(=O)O)cc(Br)c[n+]1[O-] CHEMBL3110066 -C/C=C(\C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3558324 -C/C=C(\C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330847 +C/C=C(\C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330847 +C/C=C(\C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL3558324 COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl CHEMBL1509617 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(OC(C)C)cc12 CHEMBL61409 CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cc[n+](Cc4ccccc4)cc3)C[C@H]12 CHEMBL142675 +Cn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4871345 OC1=C(O)c2nc3cc(F)ccc3nc21 CHEMBL1407876 [S-]c1c(-c2ccccc2)sc2cccc[n+]12 CHEMBL297222 [C-]#[N+]c1cccc2ccccc12 CHEMBL431575 C[Si](C)(C)CCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1 CHEMBL1683632 CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1 CHEMBL535806 Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCc1nnn[nH]1 CHEMBL3415673 +Cc1cccc([N+]2=Cc3c(c4cc(C)ccc4n3C)CC2)c1 CHEMBL5176541 Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)[n+]([O-])cn1Cc1ccccc1 CHEMBL2386441 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)CC(C)(C)C)cc2)n2c1CCC2 CHEMBL1998812 [N-]=[N+]=NCC1=CCN2CCC(O)C12 CHEMBL4174079 @@ -10009,6 +10628,7 @@ Cc1ccc(S(=O)(=O)N=S(C)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3 CCCCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O CHEMBL416259 O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccccc1 CHEMBL2019071 CCc1no[c+](-c2ccccc2O)n1C CHEMBL2094316 +CCC1=C(C)C2=C(c3ccccc3)c3ccc(NCCNCC(=O)c4ccc(OS(C)(=O)=O)cc4OS(C)(=O)=O)n3[B-](F)(F)[N+]2=C1C CHEMBL4861970 C#CCN(c1cc(OC)c(N=[N+]=[N-])cc1OC)S(=O)(=O)c1ccc(OCC)cc1 CHEMBL4557774 CC(C)(C)P(=NC(=O)c1ccc(F)cc1)(N1CCOCC1)N1CCOCC1 CHEMBL1469015 [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)nc1 CHEMBL3188460 @@ -10023,6 +10643,7 @@ N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL2430625 COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccc(NC(C)=O)cc1C3=O CHEMBL390008 [C-]#[N+]C(C)(C)c1cccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)c1 CHEMBL3659910 Cc1ccc2nc3c(nc2c1C)C(O)=C3O CHEMBL1469844 +CCCCCCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCCCCCC)c4)cc3)cc2)c1 CHEMBL5192870 CCCCCNc1c(OC)ccc2c(Cc3ccc(C)c(C)c3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4067708 CCN1/C(=C/c2sc3ccc(OC)cc3[n+]2CC)C=Cc2cc(C)ccc21 CHEMBL602378 Fc1cccc(-[n+]2nc(-c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2)c1 CHEMBL271041 @@ -10061,6 +10682,7 @@ C[n+]1c2ccccc2c(NCCN2CCCCC2)c2oc3ccc(OCC4CC[N+](C)(C)CC4)cc3c21 CHEMBL4116281 Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1 CHEMBL4540460 O=C(Nc1ccc2nc(O)n[n+]([O-])c2c1)C(F)(F)F CHEMBL2005945 Cc1ccc(P(=Nc2ccccc2)(N2CCOCC2)N2CCOCC2)o1 CHEMBL1549273 +[N-]=[N+]=NCCCSc1nncc(-c2cnnc(SCCCN=[N+]=[N-])n2)n1 CHEMBL4870657 [N-]=[N+]=NC(CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3142421 Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCNCCc1c[nH]cn1 CHEMBL4634235 Cn1/c(=N/C=C/c2sc3ccc(F)cc3[n+]2C)sc2ccccc21 CHEMBL3220289 @@ -10068,16 +10690,18 @@ Cn1/c(=N/C=C/c2sc3ccc(F)cc3[n+]2C)sc2ccccc21 CHEMBL3220289 CN1c2ccccc2-c2c3c1cc(/C=C/C(=O)N1CCOCC1)cc3c1cc(Cl)ccc1[n+]2C CHEMBL224565 N#Cc1c(N)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-] CHEMBL1163873 COC(=O)/C1=C/c2c([nH]c3ccccc23)/C(C(=O)OC)=C\c2c1[nH]c1ccccc21 CHEMBL377236 +O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2cccc3ccccc23)[n+]2ccccc2)c1 CHEMBL1411508 Cc1n(Cc2c3c(cc4c2OCC4)OCC3)c2ccccc2[n+]1Cc1ccccc1Br CHEMBL4116607 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(Cc2ccccc2)c1=O CHEMBL41858 -O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2cccc3ccccc23)[n+]2ccccc2)c1 CHEMBL1411508 -C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105036 +CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-](F)(F)O2)cc1 CHEMBL5183943 +C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105036 O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc([O-])cc2)c1)P(=O)(O)O CHEMBL193619 Oc1ccc(-c2[o+]c3cc(O)c(O)c(O)c3cc2O)cc1O CHEMBL1277323 Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928563 CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)ccc21 CHEMBL1715754 CCOc1ccc([N+]2=C3CCCCN3C(O)(c3ccc(F)cc3)C2)cc1 CHEMBL1368551 O=C(C[n+]1cc[nH]c1)c1ccc(Cl)cc1 CHEMBL1601901 +O[C@]1(c2ccccc2)C[n+]2ccccc2N1Cc1ccccc1 CHEMBL4899025 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCO CHEMBL426036 CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL3359178 Cc1c(C(=O)NCc2ccc(Cl)cc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1253865 @@ -10097,14 +10721,16 @@ Clc1ccc(C[n+]2cnn(Cc3ccc(Cn4c5ccccc5c5ccccc54)cc3)c2)c(Cl)c1 CHEMBL1078286 CCCn1cc[n+](CC(=O)c2ccccc2)c1 CHEMBL308572 CCCCCCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21 CHEMBL1197630 O=S=C(CCl)c1ccc(Cl)cc1 CHEMBL3746962 -Cn1c(-c2ccc([C+](N)N)cc2)ccc1-c1ccc([C+](N)N)cc1 CHEMBL3278679 C[n+]1c(/C=C2\C=CN(CC(=O)O)c3ccccc32)sc2ccccc21 CHEMBL4435670 +Cn1c(-c2ccc([C+](N)N)cc2)ccc1-c1ccc([C+](N)N)cc1 CHEMBL3278679 +CC(C)c1cccc(C(C)C)c1-n1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4876820 CN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3 CHEMBL606856 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OC(C)=O)cc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl CHEMBL3640890 COc1ccc(C(=O)C[n+]2ccn(Cc3c4c(cc5c3OCC5)OCC4)c2)cc1 CHEMBL4116338 O=[N+]([O-])c1cc(-[n+]2cc([O-])on2)ccc1F CHEMBL98323 CCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(CN(CC)CC)c1O CHEMBL172244 Cc1[nH][n+](C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O CHEMBL4110697 +O=C(O)c1cccc(I(=O)=O)c1 CHEMBL332161 CC/C(=C\c1oc2cc3ccccc3cc2[n+]1CC)Nc1ccccc1 CHEMBL1371556 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCNc1ccccc1 CHEMBL73954 COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c(C)[n+](CC(=O)c4ccc5ccccc5c4)c4ccccc43)C[C@@H]1C2 CHEMBL4535473 @@ -10123,20 +10749,21 @@ COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(OC)c([N+](=O)[O-])c3)nc3ccccc32)cc1 CHEMBL2 O=C1NC(=S)[N-]/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCO)C3=O)s1 CHEMBL3103426 O=C(CCl)Nc1scc[n+]1Cc1ccccc1Cl CHEMBL2374271 COC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1 CHEMBL4588245 -CC1(C)O[C@@H]2[C@@H](COP(=O)([O-])O)O[C@@H](n3c[n+](CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)[C@@H]2O1 CHEMBL2046915 +CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)([O-])O)O[C@H]2n1c[n+](CCOc2ccc(Cl)cc2)c2c(=O)[nH]c(N)nc21 CHEMBL2046915 Cc1cccc(C)c1-[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 CHEMBL3559554 -COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3621320 +COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3621320 CCOc1ccc2c(c1)[n+]([O-])c(-c1ccc([N+](=O)[O-])cc1)c(N)[n+]2[O-] CHEMBL1994845 -CC(C)[C@@H]1CC[C@@H](C)[C@H]2C[C@]34O[C@H]([C@]12O)[C@@]3(C)Oc1c(C=O)c(O)c(C=O)c(O)c1[C@H]4c1ccccc1 CHEMBL4560923 +CC(C)[C@@H]1CC[C@@H](C)[C@H]2C[C@]34O[C@H]([C@@]21O)[C@@]3(C)Oc1c(C=O)c(O)c(C=O)c(O)c1[C@H]4c1ccccc1 CHEMBL4560923 +COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OCC(=O)O)cc3CC5)C(c3ccccc3)=C2I)cc1 CHEMBL5090328 C[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 CHEMBL3559535 -COc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1 CHEMBL4521692 Oc1ccc2c(c1)CCc1ccc(c(F)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 CHEMBL3094331 +COc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1 CHEMBL4521692 COc1cc(N)cc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12 CHEMBL3306593 CC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C CHEMBL4435758 [C-]#[N+]c1ccc(OC)c(-c2c[nH]c3ncnc(N4CCCC(C)C4)c23)c1 CHEMBL3986026 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CC(=O)N4CCc5ccccc5[C@@H]4C3)=[N+]1[B-]2(F)F CHEMBL3264246 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CC(=O)N4CCc5ccccc5[C@H]4C3)=[N+]1[B-]2(F)F CHEMBL3264247 -[N-]=[N+]=Nc1ccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)c(O)c1 CHEMBL422418 +[N-]=[N+]=Nc1ccc(OC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c(O)c1 CHEMBL422418 Cc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C)ccc32)NCCCCCN1 CHEMBL2391669 Cn1c2[n+]([O-])c3ccc(Cl)cc3c(=O)c-2c2n1C(=O)NCC2 CHEMBL207536 CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 CHEMBL3112872 @@ -10163,6 +10790,7 @@ CC[C@H](C)[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@H](c5nc6ccccc6c(=O)n54)N C[C@H](C(=O)OCO/N=[N+](\[O-])N1CCCC1)c1cccc2ccccc12 CHEMBL1358520 CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3)csc21 CHEMBL1417170 CCOC(=O)CCC(C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])ccc21 CHEMBL1998021 +CCCN(CCC)c1ccc(/C=C/c2cc[n+](OCC)c3ccccc23)cc1 CHEMBL5193431 Cc1ccc2c(c1)Sc1c[n+](C)c3ccccc3c1N2 CHEMBL1277975 Cc1c[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1989025 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(=O)(=O)CC CHEMBL4115101 @@ -10174,6 +10802,7 @@ CC(=Cc1sc2ccc3occc3c2[n+]1CCO)C=C1Sc2ccc3ccoc3c2N1CCO CHEMBL1744499 CCCCCCN(CCCCCC)c1ccc2nc3ccc(N4CCCCC4)cc3[o+]c2c1 CHEMBL482930 CCCCOc1ccc2c3cc[n+]4nc(C)c(C)cc4c3n(C(=O)OC(C)(C)C)c2c1 CHEMBL1237353 C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1 CHEMBL1923932 +CC(=O)NCCOC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5200312 COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccc(N(C)C)cc1C3=O CHEMBL230214 C[n+]1c(-c2ccc(/C=N/NC(=N)NO)cc2)cn2ccsc21 CHEMBL409886 Nc1n2nc(-c3ccccc3)sc2n[n+]1CC(=O)c1ccccc1 CHEMBL2010297 @@ -10189,19 +10818,18 @@ C[n+]1c2ccccc2c(Cl)c2[nH]c3ccc(-c4ccccc4)cc3c21 CHEMBL92462 COc1ccc(/C=C/[Se](=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1F CHEMBL4788160 CCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1 CHEMBL3823032 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[n+](C)c2cc(Cl)ccc12 CHEMBL106286 -CC(C)Oc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O CHEMBL20758 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4c(-c5ccccc5)c[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL3306583 +CC(C)Oc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O CHEMBL20758 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1 CHEMBL471747 N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)N1CCNCC1 CHEMBL4168495 CC(=O)OCCn1c([N+](=O)[O-])cnc1/C=[N+](\[O-])C1CCCCC1 CHEMBL4064490 CCOC(=O)/C([O-])=C(\C(=O)OCC)[n+]1c(C)n(C)c2ccccc21 CHEMBL1973123 C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 CHEMBL3230712 OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21 CHEMBL3606092 -N#Cc1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL4301206 CCCCCCCC[n+]1ccn(Cc2cc3ccccc3c(-c3c(O)c(Cn4cc[n+](CCCCCCCC)c4)cc4ccccc34)c2O)c1 CHEMBL3134574 Cc1ccc(-c2c3cc(N)ccc3c3ccc(Nc4cc(C)[n+](C)c(N)n4)cc3[n+]2C)cc1 CHEMBL2260106 -CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL2287011 -CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL2287010 +CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL2287011 +CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL2287010 COc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1C1=CC(=O)C(=CC1=O)CC2 CHEMBL4435753 CCCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21 CHEMBL1887125 Cc1oc(-c2cccc[s+]2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1 CHEMBL2237301 @@ -10225,9 +10853,11 @@ CN1CCN(Cc2cc3cc(c2O)Oc2ccc(cc2)CCc2ccc(CN4CCN(C)CC4)c(O)c2-c2ccc(cc2O)CC3)CC1 CH CCN1/C(=C/C=C/c2n(CC)c3nc4ccccc4nc3[n+]2CC)C(C)(C)c2ccccc21 CHEMBL1178902 COc1ccc2c(c1)C(=O)C1C=C([N+]#N)C=CC1N2 CHEMBL137800 COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1 CHEMBL1089196 +COc1cccc(C(=O)[N-]c2c[n+](-c3ccc(C)cc3)no2)c1 CHEMBL4947760 O[C@@]1(c2ccccc2)C[n+]2cccnc2N1Cc1ccccc1 CHEMBL1852738 COc1ccc2c(c1)[n+]([O-])c(-c1ccc(C)cc1)c(N)[n+]2[O-] CHEMBL2003293 C[n+]1cn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c2nc(N)nc([O-])c21 CHEMBL3086486 +CCC1=C(C)C2=C(c3ccccc3)c3ccc(NCCN)n3[B-](F)(F)[N+]2=C1C CHEMBL4850734 O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL238563 [N-]=[N+]=Nc1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 CHEMBL2012915 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(Cl)cc1 CHEMBL4742022 @@ -10236,6 +10866,7 @@ C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2 CHEMBL4301355 [N-]=[N+]=NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL231630 [C-]#[N+]c1ccc(C(=O)N2CCN(Cc3ccc(-c4nnc5n4-c4cccnc4Nc4ccccc4-5)cc3)CC2)cc1 CHEMBL3684449 CCOC(=O)C(C)(C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1 CHEMBL385317 +[N-]=[N+]=NCCCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5088145 [C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(C)ccc12 CHEMBL3900683 CSc1c(C#N)c2n(c3ccccc13)c1ccccc1[n+]2C CHEMBL2008069 C[n+]1ccc2[nH]c3ccccc3c2c1 CHEMBL1977890 @@ -10251,6 +10882,7 @@ CN1CCN(c2c[s+]([O-])c3ccccc23)CC1 CHEMBL594381 C[n+]1ccc2c3cc(Cl)ccc3n(-n3c4ccc(Cl)cc4c4cc[n+](C)cc43)c2c1 CHEMBL4300338 O=[N+]([O-])c1cc(C(F)(F)F)c2c(c1)[n+]([O-])c1n2CCc2c-1cccc2[N+](=O)[O-] CHEMBL1929065 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C[Se]c3ccccc3)O2)c(=O)[nH]c1=O CHEMBL3422520 +CCCCCCNc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4848807 CCc1c(C(=O)OC)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL176149 NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2[n+]1[O-] CHEMBL1512887 CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL565376 @@ -10263,12 +10895,13 @@ C[n+]1cn(CCCC(=O)O)c2nc(N)nc([O-])c21 CHEMBL3086504 Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/O CHEMBL149598 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F CHEMBL3966495 CCc1n[n+]([O-])c2cc(OCCCN3CCOCC3)ccc2[n+]1[O-] CHEMBL396139 +O=C(Nc1cccc2ccccc12)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O CHEMBL5199770 [O-]/[N+](=C/c1cc[n+]([O-])cc1)C12CC3CC(CC(C3)C1)C2 CHEMBL123633 CS/C(=C\c1cccc[n+]1C)N1CCCCC1 CHEMBL436020 CCc1cc(/C(N)=[S+]/[O-])ccn1 CHEMBL4284856 CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 CHEMBL472175 -CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 CHEMBL4303798 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 CHEMBL1276663 +CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 CHEMBL4303798 Cc1cn([C@H]2C=C[C@@H](COC(=O)NCCCCNC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4208565 COCCOCCOCc1n(Cc2ccc3ccccc3n2)c2ccccc2[n+]1Cc1ccc2ccccc2c1 CHEMBL3959715 Cn1cc(/C=[N+](\[O-])C(C)(C)C)nc1-c1ccccc1 CHEMBL305454 @@ -10293,12 +10926,12 @@ Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1 CHEMBL2107260 CC(=O)Nc1ccc2c(c1)c(Nc1ccccc1)c1ccccc1[n+]2C CHEMBL321379 CCCCCCC[n+]1ccn(CCCCCCCCCCn2cc[n+](CCCCCCC)c2)c1 CHEMBL4638293 O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244950 +C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21 CHEMBL2009086 +C[n+]1c(-c2ccc(/C=N/Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21 CHEMBL2009389 [N-]=[N+]=N[C@@H]1C[C@@H](O)CC(=O)[C@H]1OC(=O)c1ccccc1 CHEMBL155076 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1 CHEMBL132046 CN(CCCNC(=O)c1cccc2cc3ccccc3nc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL344761 Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccccc1 CHEMBL1164634 -C[n+]1c(-c2ccc(/C=N/Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21 CHEMBL2009389 -C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21 CHEMBL2009086 C/C(=N\Nc1nc2ccccc2s1)c1cccc[n+]1[O-] CHEMBL2003312 CCS(=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N CHEMBL3959283 [O-][n+]1nc2c(F)cnn2c2cc(OCc3ccco3)ccc21 CHEMBL1277673 @@ -10313,6 +10946,7 @@ COCCCc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL241429 C[n+]1ccccc1-c1c2ccccc2c(-c2cccc[n+]2C)c2ccccc12 CHEMBL4645211 COc1ccc(-n2nc([N+](=O)[O-])c(Nc3ccc([N+](=O)[O-])cc3C)[n+]2[O-])cc1 CHEMBL602631 C/N=C(\S)Nc1nc2cc(N=[N+]=[N-])ccc2[nH]1 CHEMBL263504 +[N-]=[N+]=NCc1ccc(F)c(B(O)O)c1 CHEMBL5202484 CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2cc(NC(C)=O)ccc21 CHEMBL373292 [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)F CHEMBL4753314 COc1ccc2[nH]c3c(C)c4cc[n+](C5OCC(O)C(O)C5O)cc4c(C)c3c2c1 CHEMBL25020 @@ -10325,8 +10959,7 @@ Cc1cc(NCCCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c3ccccc23)c2ccccc2n1 CHEMBL3559529 C[N+](C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCl)cc1 CHEMBL164340 CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1 CHEMBL568715 CC1(C)CC(=O)NN=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1 CHEMBL2079785 -c1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL365739 -C[C@@H]1[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(=O)[nH]c1=O CHEMBL2022670 +C[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=[N-])[C@H]1O CHEMBL2022670 COc1ccc(N(C)c2nc(C)nc3cc(N=[N+]=[N-])ccc23)cc1 CHEMBL1089029 O=C(/C=C/c1ccc2c(c1)OCO2)c1c2[nH]c3ccccc3c2cc[n+]1Cc1ccccc1 CHEMBL4301843 Cn1c[n+](-c2ccc3ccc4cccc5ccc2c3c45)cn1 CHEMBL4476097 @@ -10339,7 +10972,6 @@ COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)cc(OC)c1O CHEMBL3425884 Cc1c2cc[n+](C3OC(CO)C(O)C(O)C3O)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL25078 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2181670 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2220524 -C[Si](C)(C)C#C[I+]c1ccccc1 CHEMBL1966491 Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F CHEMBL508623 CC(=O)Nc1ccc(S(=O)(=O)[N-]C2C(=O)c3ccccc3C(=O)C2[n+]2ccccc2)cc1 CHEMBL2007564 CC(C)(C)n1c(=O)cc(-c2ccc3ccccc3c2)[s+]1[O-] CHEMBL4536817 @@ -10355,18 +10987,20 @@ CCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21 CHEMBL1428082 CS(C)=C(C(=O)CCCc1ccccc1)C(=O)Cc1ccccc1 CHEMBL486093 [O-][n+]1nc2c(F)cnn2c2cc(OCc3ccncc3)ccc21 CHEMBL1277671 CCCCCCN1/C(=C/C2=C(N)/C(=C\c3ccc4ccccc4[n+]3CCCCCC)C2=O)Sc2ccccc21 CHEMBL4116660 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](N=[N+]=[N-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL1254341 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](N=[N+]=[N-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL1254341 Cn1c2ccccc2c2c[n+](C)c3ccccc3c21 CHEMBL463913 COc1ccc2c(c1)[n+]([O-])c1cc(C#N)c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1[n+]2[O-] CHEMBL127904 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCN21 CHEMBL4851146 Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(C(F)(F)F)cc1)c(C)[n+]2[O-] CHEMBL1255041 [C-]#[N+]c1ccc(-c2nnc([C@@H](CCO)Nc3ccc([N+]#[C-])c(Cl)c3C)o2)cc1 CHEMBL3640895 [O-][n+]1c2ccccc2[n+]([O-])c2cc(Br)ccc21 CHEMBL1990500 +Cc1c(C(N)=O)c[n+]([O-])c2c1CCN2 CHEMBL5220340 Cc1n(C(c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1 CHEMBL4638589 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(S(C)(=O)=O)cc1 CHEMBL1814211 Cc1c(N)cc[n+](CC(=O)c2ccccc2)c1C CHEMBL591631 O=C(c1nc2cc(C(F)(F)F)cc(-[n+]3cc([O-])on3)c2s1)N1CCCCC1 CHEMBL3741234 Cc1c(C)c(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1C CHEMBL1797148 -[N-]=[N+]=N[C@H]1[C@@H](CF)O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]1O CHEMBL1807857 +[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(OC4CCCC4)nc32)O[C@@H]1CF CHEMBL1807857 CCOc1cc(-c2ccc3c(c2)OCO3)cc(OCC)c2c(C)[o+]c(C)c1-2 CHEMBL1527763 [O-]/[N+](=C\[C@@H](O)[C@H](O)CO)CCCc1ccc(N(CCCl)CCCl)cc1 CHEMBL1277068 CCN(CC)c1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL3350677 @@ -10406,8 +11040,8 @@ COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3cc(C)c(C)cc32)cc1 CHEMBL3 CCN1/C(=C/c2sc3ccc(-c4ccccc4)cc3[n+]2CCO)C=Cc2cc(OC)ccc21 CHEMBL578743 O=C1c2c([O-])cc(O)cc2OC(c2ccc(O)cc2O)C1O CHEMBL2005120 Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1 CHEMBL4588350 -CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL3916121 Cc1ccc(-[n+]2c([O-])c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)ccc32)cc1 CHEMBL1555770 +CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 CHEMBL3916121 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1cccc(Br)c1 CHEMBL3086826 CC(C)(C)C1CSC(C2=CC(=O)C(Br)=CC2=[N+]=[N-])SC1 CHEMBL31975 CSc1nnc(-c2cc[n+](C)cc2)n1CCO CHEMBL1299656 @@ -10418,6 +11052,7 @@ CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1 CHEMBL2 COc1ccc2cc3[n+](cc2c1NCCN(C)C)CCc1cc2c(cc1-3)OCO2 CHEMBL525895 Cc1cc(NCc2ccccc2)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(NCc2ccccc2)c2ccccc21 CHEMBL2010110 Cc1c(C(=O)CSCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828377 +Cc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[n-]2)c1 CHEMBL5198714 CN1/C(=C/C=C/c2oc3ccc(Cl)cc3[n+]2C)Sc2ccc(Cl)cc21 CHEMBL3220274 Cc1n(C(c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc2[n+]1CC(=O)c1ccc(C(F)(F)F)cc1 CHEMBL4634080 CCCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)c(F)c1 CHEMBL132230 @@ -10441,6 +11076,7 @@ O=[N+]([O-])c1cc2c(cc1/C=C/c1sc(Nc3ccccc3)n[n+]1-c1ccccc1)OCO2 CHEMBL259132 C#CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392153 COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccc(Cl)cc2)cc1 CHEMBL4582901 Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1-c1ccc(cc1O)CC2 CHEMBL1956734 +CC(C)(C)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4847706 COc1cccc2c1N(CCCn1c[n+](Cc3ccc(C)cc3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4561181 C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c2ccccc21 CHEMBL1965929 CC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21 CHEMBL1455567 @@ -10471,6 +11107,7 @@ COc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(O)c2ccc([N+](=O)[O-])cc2)cc1 CHEMBL1505278 CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1Cc1ccccc1Br CHEMBL2409259 CC[C@H](C)[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-] CHEMBL4759419 CC1(C)CC2=NOS3=C2C(=NO3)C1c1ccccn1 CHEMBL1964302 +CCc1ccccc1Nc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4863480 CCCCNC(=O)N=[S+](N)([O-])c1ccc(C)cc1 CHEMBL1627239 CCc1cc2c3[nH]c4cc(O)ccc4c3cc[n+]2nc1CC CHEMBL89701 CC1C(=O)N2N=CSC2=[N+](Cc2ccccc2)C1=O CHEMBL24534 @@ -10484,7 +11121,7 @@ CC(=O)Nc1ccc2c(c1)c(Nc1ccc(NS(C)(=O)=O)cc1)c1ccccc1[n+]2C CHEMBL106364 O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[s+]([O-])n1Cc1ccccc1 CHEMBL1452314 NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1 CHEMBL4461260 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCCOc3cccc4ccccc34)O2)c(=O)[nH]c1=O CHEMBL117885 -CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2C)c1=O CHEMBL4789354 +CCn1c(=O)c(=C2Sc3ccccc3N2C)sc1=Cc1cccc[n+]1CC CHEMBL4789354 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC CHEMBL30428 Cc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1 CHEMBL1435562 CCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O CHEMBL60617 @@ -10501,7 +11138,7 @@ COc1cccc2c1N(CCCn1c[n+](CC(=O)c3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C COC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1 CHEMBL1578095 CCCN(CCC)c1ccc2nc3ccc(N4CCCC4)cc3[o+]c2c1 CHEMBL485117 C[n+]1ccc(-c2cc[n+](CBr)cc2)cc1 CHEMBL1084270 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 CHEMBL3559612 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O CHEMBL3559612 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-] CHEMBL2179950 c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1 CHEMBL2391683 [N-]=[N+]=NCc1cc(CN2C(=O)CN(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc(N=[N+]=[N-])c1 CHEMBL469518 @@ -10523,7 +11160,7 @@ CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1 CHE N#C/N=[N+](\[O-])c1ccc(C(=O)NCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 CHEMBL128768 c1ccc([B-]2(c3cccnc3)[NH2+]CCO2)cc1 CHEMBL2386182 [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL3883775 -C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 CHEMBL2022462 +C[C@H]1[C@H](n2ccc(N)nc2=O)O[C@@](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)(N=[N+]=[N-])[C@H]1O CHEMBL2022462 [N-]=[N+]=NC1=CC(=O)C=CC1=O CHEMBL1812775 COC(=O)CCCCC(=O)Nc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL270279 O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1[O-] CHEMBL1554214 @@ -10546,13 +11183,14 @@ CCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc(OC)n2n1 CHEMBL2425750 CCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL47726 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c(=O)oc12 CHEMBL2205577 O=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21 CHEMBL4557068 +COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC CHEMBL5221247 COC(=O)c1c2cc[n+](CCOCCN)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3290741 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL3655705 COc1cc2nc(-c3ccc(C)cc3)nc(N=[N+]=[N-])c2cc1OC CHEMBL1933071 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(CC(N)C(=O)O)cc3)O2)c(=O)[nH]c1=O CHEMBL3392174 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(=O)[nH]c1=O CHEMBL3392181 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(=O)[nH]c1=O CHEMBL344249 -C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105044 +C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105044 O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1cccc(C(=O)N/N=C/c2cc[n+](Cc3ccccc3)c3ccccc23)n1 CHEMBL4551309 Cc1c(Cl)[n+]([O-])nn1-c1ccccc1 CHEMBL2071154 CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN=[N+]=[N-] CHEMBL1095635 @@ -10560,6 +11198,7 @@ CC(OCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1ccccc1 CHEMBL1689494 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640842 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640843 O=c1c2ccccc2[s+]([O-])n1-c1ccccc1 CHEMBL316825 +CCCCn1c2c([n+](CC3CCCCC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4878104 Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC(N)=O)cc1 CHEMBL1328013 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)[n+](CC)c5ccc(N)cc45)cc3N)cc2)cc1 CHEMBL3230796 Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1 CHEMBL1503160 @@ -10567,6 +11206,7 @@ Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12 CHEMBL3746326 O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2cc(Br)ccc2oc1=O CHEMBL2206129 Cc1cc(C)c([O-])c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1 CHEMBL1969225 CC1(C)C(Cc2c(Cl)cccc2Cl)C(=[N+]2CCCC2)C=CN1Cc1c(Cl)cccc1Cl CHEMBL4789582 +CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)nc1 CHEMBL5188431 Oc1c2ccccc2nc2c3nc4ccccc4c-3ccn12 CHEMBL413956 Cc1cc(-c2ccccc2)n[n+](C(C)CCC(=O)O)c1N CHEMBL316439 Cc1cc(C)c(-n2cc[n+](CC(=O)c3ccc(Br)cc3)c2)c(C)c1 CHEMBL494530 @@ -10578,6 +11218,8 @@ COC(=O)c1c(C(C)(C)C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL178000 Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL265204 COc1cc(/C=C/[Se](=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC CHEMBL4778295 COc1cc(NC(C)CCCNC(=O)c2c(C)[n+]([O-])c3ccc(Cl)cc3[n+]2[O-])c2ncccc2c1 CHEMBL4278263 +CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 CHEMBL5203974 +CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 CHEMBL5169602 CC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 CHEMBL1419659 Cc1noc(C)c1-n1cc(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C CHEMBL3986298 Cc1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1 CHEMBL1442145 @@ -10593,25 +11235,29 @@ CCCCCC#CC[n+]1ccn(CCCCCCCCCC)c1C CHEMBL1683607 [C-]#[N+]c1ccc(C(=O)CSC(=S)SCC)cc1 CHEMBL244830 Cc1ccc2oc(/C=C/C=C3\Sc4ccc(Cl)cc4N3C)[n+](C)c2c1 CHEMBL3220272 C[s+]1c2ccccc2c2ccccc21 CHEMBL1977880 +COc1cc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(OC)c1OC CHEMBL4171830 O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-] CHEMBL2297164 COc1nccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC#N)nn34)cc12 CHEMBL3941832 Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c([N+](=O)[O-])c1 CHEMBL1087792 CN(C)c1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1 CHEMBL4443515 -COc1cc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(OC)c1OC CHEMBL4171830 -CN(C)c1ccc(/C=C/c2c3ccccc3cc[n+]2[O-])cc1 CHEMBL1871198 +O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1cccs1 CHEMBL4940443 CN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3883357 +CN(C)c1ccc(/C=C/c2c3ccccc3cc[n+]2[O-])cc1 CHEMBL1871198 NC(=O)c1cc2c(cc1[N+](=O)[O-])[n+]([O-])c1n2CCc2c-1cccc2[N+](=O)[O-] CHEMBL1929066 COc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1OC CHEMBL497057 [O-][n+]1c2c([n+]([O-])c3c1CCCC3)CCCC2 CHEMBL1380880 [N-]=[N+]=C(C(=O)N1CCCC1=O)S(=O)(=O)c1ccccc1 CHEMBL1979801 +[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Br)cn21 CHEMBL5190861 COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O CHEMBL1229112 Cc1cc2c(cc1C)[n+]([O-])c(-c1nc3ccccc3s1)c(N)[n+]2[O-] CHEMBL136866 COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2cccc(F)c2)cc1 CHEMBL4447785 +Cn1n[n+](CC(=O)Nc2ccccc2Cl)c2ccccc21 CHEMBL4962845 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(NC4CCC4)c32)O[C@@H]1CO CHEMBL2430348 [N-]=[N+]=NCCn1nc(-c2ccccc2)c2c(N)ncnc21 CHEMBL1683291 CC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1 CHEMBL3230762 CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL253716 CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(OC(=O)C(C)(C)C)c1ccccc1 CHEMBL4085730 +[O-][n+]1c(-c2ccc(Br)cc2)nc2cc(Cl)ccn21 CHEMBL5195658 O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCC1 CHEMBL1814215 Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)[N-]C2=O)cc1 CHEMBL2106162 CCC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O CHEMBL274252 @@ -10621,6 +11267,7 @@ Nc1cccc(OCc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1 CHEMBL2441698 Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)C=[N+]=[N-])cc1 CHEMBL93493 [O-][n+]1c2c3cc4c(cn3ccc-2c2ccccc21)CCCC4 CHEMBL3590590 C[n+]1ccn2c3c(c4cc(C5CCCCC5)ccc42)CCCc31 CHEMBL600978 +C=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CN=[N+]=[N-])C(=O)[C@@H]3O2)OC1=O CHEMBL5074096 C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL1939883 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc4[nH]ccc4c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640908 CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O CHEMBL1414610 @@ -10664,7 +11311,7 @@ CCCCCC#CC[n+]1ccn(CCCCCCCCC)c1C CHEMBL1683606 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1 CHEMBL3667414 N#Cc1c(-c2cccs2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1209354 C=C(N=[N+]=[N-])c1cn(COCCO)c(=O)[nH]c1=O CHEMBL62462 -[N-]=[N+]=Nc1cc(O)cc(OC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)c1 CHEMBL89096 +[N-]=[N+]=Nc1cc(O)cc(OC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c1 CHEMBL89096 CSc1nc(-c2ccccc2)nc(N2CCOCC2)[s+]1 CHEMBL1969007 O=[N+]([O-])c1ccc(C2=[N+]([O-])c3ccccc3N3CCCN=C23)cc1 CHEMBL457116 OCCN(CCO)c1ccc(/C=C/c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)[o+]2)cc1 CHEMBL4455941 @@ -10676,6 +11323,7 @@ O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1 CHEMBL1782170 CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL447001 CC(=O)CCC#Cc1ccccc1C(=O)C(C)=[N+]=[N-] CHEMBL1986549 CCOC(=O)C[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21 CHEMBL1698738 +O=C(O)c1cc2c3ccccc3c3cc(C(=O)O)c(=O)oc3c2oc1=O CHEMBL4857772 O=[N+]([O-])c1ccc(/C=[N+](/[O-])CCO)o1 CHEMBL2106512 O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1 CHEMBL3190546 CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL140437 @@ -10688,6 +11336,7 @@ C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)C1=C(C2=O)C [N-]=[N+]=NCc1cc(=O)n(-c2ccccc2)s1 CHEMBL489495 C[N+]1=C2C=C(N)C(=O)c3[nH]cc(c32)CC1 CHEMBL449208 c1ccc(COc2ccc(-n3nc(-c4ccc(-c5ccccc5)cc4)n[n+]3-c3ccccc3)cc2)cc1 CHEMBL401880 +CCCCCCCCn1c2c([n+](CCCCCCCC)c1C)C(=O)c1ccncc1C2=O CHEMBL4847331 CC(C)(C)C1CSC(c2ccc(C#CCCC(=O)C=[N+]=[N-])cc2)SC1 CHEMBL315810 Cc1oc(N)c(S(=O)(=O)c2cc3ccccc3[n+]([O-])c2N)c1C CHEMBL1981554 Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1 CHEMBL1096868 @@ -10695,6 +11344,7 @@ COc1ccc2c(N=[N+]=[N-])c(-c3ccccc3)c(=O)oc2c1 CHEMBL1989041 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C CHEMBL2347159 CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1689485 CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCCN)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL523552 +CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])o1 CHEMBL4852509 CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 CHEMBL258774 Cc1cn(C2CC(N=[N+]=[N-])C(CN)O2)c(=O)[nH]c1=O CHEMBL312705 Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1 CHEMBL4517664 @@ -10706,6 +11356,7 @@ CNC(=O)[C@H](Cc1ccc(O)cc1)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+] CCC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1743590 CCCC(OC[n+]1ccn(C)c1/C=N/O)C1CCCC1 CHEMBL149927 C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc[n+]1[O-] CHEMBL1967963 +CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CCN=[N+]=[N-])C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C CHEMBL5176627 CCn1cc(C(=O)NCc2ccc(S(=O)(=NC#N)C(C)C)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C CHEMBL3893225 CC(=O)NCCSCC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3827101 CN1Cc2cc(-c3ccc(-c4cnc(F)c([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O CHEMBL4167780 @@ -10714,20 +11365,22 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMB CN1CCN(C)[C+]1c1ccc(-c2ccc(-c3ccc([C+]4N(C)CCN4C)cc3)o2)cc1 CHEMBL3247935 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)/C=C\2 CHEMBL247031 Cc1ccc2c(c1)C=C/C(=C\c1sc3ccccc3[n+]1C)N2C CHEMBL589730 +CCCCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCCCC)c2)c1 CHEMBL5191159 CC(C)(C)c1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244949 C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12 CHEMBL3884669 [O-][N+]1=CC(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])C2CCCCC21 CHEMBL607299 [C-]#[N+]c1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 CHEMBL3663210 Clc1cccc(-[n+]2nc(-c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2)c1 CHEMBL270593 +Cc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4877742 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4c5ccccc5[n+](C)c5cc(N)ccc45)cc3)cc2)cc1 CHEMBL3306634 [C-]#[N+]c1ccc(/C=C/c2ccc3ccccc3n2)cc1 CHEMBL4784409 [C-]#[N+]c1cccc(/C=C/c2ccncc2)c1 CHEMBL3612393 CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCCNC(=N)N)[n+](CCCN(C)C)c2n1 CHEMBL225566 c1ccc(CCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1 CHEMBL1164495 CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C CHEMBL609438 -COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2)cc1 CHEMBL4449610 +COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5CC[C@]34C)c2)cc1 CHEMBL4449610 CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCN=[N+]=[N-])nn5)cc4)[nH]c3c2)CC1 CHEMBL4098769 -C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[S+](=N)([O-])c1ccccc1 CHEMBL1627204 +C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[S+](=N)([O-])c3ccccc3)CC[C@@H]12 CHEMBL1627204 O=C(c1cccc2ccccc12)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1774869 CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3C=CN(Cc4ccccc4)C=C3C(=O)[C@]2(C)OC1=O CHEMBL1215608 CCOc1ccc2c(c1)n1ncc(C(=O)c3cccs3)c1n[n+]2[O-] CHEMBL259316 @@ -10747,6 +11400,7 @@ C=Cn1cc[n+](CC(=O)C(C)(C)C)c1 CHEMBL1467895 CCOC(=O)c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL460580 Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1ccc([N+](=O)[O-])o1)c(C#N)[n+]2[O-] CHEMBL2430616 CCc1n[n+]([O-])c2ccc(OCCCN3CCOCC3)cc2[n+]1[O-] CHEMBL429461 +Cn1n[n+](CCCCC(Cl)(Cl)Cl)c2ccccc21 CHEMBL4997086 CNCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL408531 C[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cc[n+]([O-])cc4)nc31)CCCC2 CHEMBL2112808 CC(C)(C)OC(=O)Nc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL72237 @@ -10760,6 +11414,7 @@ CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](CC(=O)NCC[N+](C)( CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)[C@@]1(C)CO1)C1CCCCC1 CHEMBL4461986 Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL2046905 [N-]=[N+]=NCC(=O)c1cnc(O)nc1O CHEMBL1378808 +C[n+]1c2ccccc2c(/C=C2\Sc3ccccc3N2CCCN2CCCCC2)c2oc3ccccc3c21 CHEMBL5178236 CCN(CC)/[N+]([O-])=N\Oc1ccccc1[N+](=O)[O-] CHEMBL209698 Cc1cccc2c([N+](=O)[O-])cc[n+]([O-])c12 CHEMBL3244947 Nc1ccc2c(c1)[n+]([O-])c1cc(Br)ccc1[n+]2[O-] CHEMBL1631604 @@ -10778,6 +11433,7 @@ Clc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(Cl)cc21)NCc1ccc(cc1)CN3 CHEMBL2 COC1=CC(C(C)=O)=C/C(=C2\C(=O)C(OC)=C(c3cc(C(C)=O)cc(OC)c3O)C(C(C)=O)=C2O)C1=O CHEMBL576744 [N-]=[N+]=NCCOc1nc(-c2ccccc2)cn2cc([N+](=O)[O-])nc12 CHEMBL4513671 C[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1ccc(C(F)(F)F)cc1 CHEMBL3742442 +N#CCCN(CC(F)(F)F)C(=O)c1ccc2c(c1)N=S=N2 CHEMBL5022693 COc1ccc(CN2C=CC(=[N+]3CCCC3)CC2(C)C)cc1 CHEMBL4300080 COC(=N)c1cn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)nn1 CHEMBL4285052 COc1cccc(/C=N/[N-]C(=S)Nc2ccccc2)c1[O-] CHEMBL2373100 @@ -10794,6 +11450,7 @@ Cc1nn(C)c([N-]C(=O)Cc2ccc(Cl)cc2)c1[N+]#N CHEMBL2152844 CCC1=C(C)C2=C(c3ccccc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1 CHEMBL3943203 Cc1n(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL2408545 O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1 CHEMBL1309777 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 CHEMBL2234911 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(N)CCCCN)O2)c(=O)[nH]c1=O CHEMBL1743582 COc1ccc(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])ccc1OC CHEMBL3546164 CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 CHEMBL525184 @@ -10804,8 +11461,9 @@ COCCOCCOCCn1c2ccccc2c2ccc(/C=C/c3ccc4ccccc4[n+]3C)cc21 CHEMBL4744803 CCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@]45CCN6C/C(=C/CO)[C@H](C[C@H]64)[C@@H]([C@@H]1O)[C@H]35)-c1[nH]c3ccccc3c1CC2 CHEMBL1975092 CCCC[n+]1ccc(-c2nc3c([N+](=O)[O-])cccc3[n-]2)cc1 CHEMBL1479749 COC(=O)c1ccc(C2=C3C(Br)=c4sc(-c5ccc(Br)s5)cc4=[N+]3[B-](F)(F)n3c2cc2sc(-c4ccc(Br)s4)cc23)cc1 CHEMBL4283693 -[C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc(C)c1F CHEMBL4108941 +Cc1n(Cc2ccccc2)cc[n+]1CCO CHEMBL5198139 [C-]#[N+]c1c(C)c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc(C)c1F CHEMBL4110210 +[C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc(C)c1F CHEMBL4108941 CC(=O)c1sc2nc(C(=O)[O-])nc([O-])c2c1C CHEMBL3247708 C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N(Cc3ccccc3)Cc3ccccc3)[nH]c(=O)c21 CHEMBL3350668 O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1 CHEMBL3635066 @@ -10814,6 +11472,7 @@ CN(C)/[N+]([O-])=N/Oc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL259 CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160396 O=[Se](=O)([O-])[O-] CHEMBL114503 O=[Se](=O)(O)O CHEMBL2097002 +Cn1c(-c2ccccc2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N CHEMBL4972769 [N-]=[N+]=Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1noc(-c2ccc(O)cc2)n1 CHEMBL3628173 O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]1 CHEMBL4065269 O=C(c1ccccc1)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 CHEMBL1989953 @@ -10835,12 +11494,13 @@ COc1ccc(S(=O)(=O)CCOP(=O)(OCCS(=O)(=O)c2ccc(OC)cc2)OC[C@H]2O[C@@H](n3cc(C)c(=O)[ CCCNC(=O)c1c(C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL3331248 C[N+](C)([BH2-]C#N)CCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL448859 CN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1 CHEMBL1946103 +COc1ccc(NC(=O)c2c([O-])n(-c3ccc(OC)cc3)n[n+]2CC#N)cc1 CHEMBL4955392 Cc1ccc(C[n+]2c(C)n(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3ccccc32)cc1 CHEMBL3747862 COc1ccc(C(=O)C[n+]2cn(C(c3ccccc3)c3cc4ccccc4oc3=O)c3ccccc32)cc1 CHEMBL4633198 CC[n+]1cc(N(C)C)cc2ccc(/C=C/C=C/c3ccc(N(C)C)cc3)cc21 CHEMBL2074909 CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N CHEMBL511659 -CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N CHEMBL471546 CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N CHEMBL471547 +CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N CHEMBL471546 [O-][N+]1=c2ccccc2=[N+]([O-])C12CCCC2 CHEMBL570912 [C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)NCC CHEMBL3904490 CCN1C(=O)/C(=c2/s/c(=C3/C=Cc4ccccc4N3C)c(=O)n2CC)S/C1=N\c1cccc[n+]1C CHEMBL212015 @@ -10858,15 +11518,15 @@ Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3C(=O)O)[C@H]2 Cn1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O CHEMBL2006686 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCCOc3ccc4ccccc4c3)O2)c(=O)[nH]c1=O CHEMBL325218 [O-][n+]1nc2c(I)cnn2c2cc(-c3ccncc3)ccc21 CHEMBL1784297 -Cc1ccn2cc(-c3ccc(/C=N/NC(=N)N)cc3)[n+](C)c2c1 CHEMBL105034 N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 CHEMBL3628124 +Cc1ccn2cc(-c3ccc(/C=N/NC(=N)N)cc3)[n+](C)c2c1 CHEMBL105034 CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(F)cc1-2 CHEMBL3814514 [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5COC5)CC(F)C4)c3Cl)nn12 CHEMBL3699278 +CCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4161294 CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)n(CCCOC(C)=O)c2ccccc21 CHEMBL602800 Cc1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1C CHEMBL1584849 COC(=O)c1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1 CHEMBL1928570 C[n+]1ccn(CCCOc2ccccc2O)c1 CHEMBL3754896 -CCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4161294 Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c(I)c(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2I)cc1 CHEMBL4762077 C#CC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1ccc2c(c1)OCO2 CHEMBL4300000 CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCN=[N+]=[N-] CHEMBL1084710 @@ -10884,7 +11544,7 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(CCl)NCCc3ccccc3)O2)c(=O)[nH]c1=O C CCN1C(=O)/C(=c2/s/c(=C3/C=Cc4ccccc4N3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C CHEMBL379277 Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccccc2)c1=O CHEMBL516004 Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 CHEMBL4650229 -[N-]=[N+]=NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12 CHEMBL4457217 +[N-]=[N+]=NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21 CHEMBL4457217 O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 CHEMBL210836 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Br)cc2)cc1 CHEMBL3318407 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(CO)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640910 @@ -10899,9 +11559,11 @@ C[n+]1cc(C(=O)N2CCCCC2)ccc1/C=C/c1c[nH]c2ccccc12 CHEMBL1360140 Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL1160994 C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c([125I])c1 CHEMBL2079605 C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c(I)c1 CHEMBL312252 +Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC(=O)O)cc1n2CCCc1ccccc1 CHEMBL5182013 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(N)NC1=O CHEMBL1794990 C[n+]1cc2c(c3ccccc31)Nc1cccc(O)c1S2 CHEMBL4301472 CCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338355 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H](C)CO)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5207086 COCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 CHEMBL189208 COc1ccc(C(=O)C[n+]2ccn(CCc3ccc(OC)c(OC)c3)c2)cc1 CHEMBL474613 CN(C)c1ccc(-c2cn3c(=O)c4ncn([C@H]5C[C@H](N=[N+]=[N-])[C@@H](CO)O5)c4nc3[nH]2)cc1 CHEMBL575181 @@ -10917,7 +11579,7 @@ CCCCCCCCCC(=O)C=[N+]=[N-] CHEMBL284482 CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1 CHEMBL158593 Clc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(Cl)ccc32)NCc2ccc(cc2)CN1 CHEMBL2391681 CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Cl)cc1)[n+]1ccc(N(C)C)cc1 CHEMBL2435004 -CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105042 +CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105042 C#CCCCOC[n+]1ccn(C)c1/C=N/O CHEMBL346399 Cn1c[n+](Cc2ccc(C#N)cc2)c2ccccc21 CHEMBL1419220 CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1 CHEMBL2430074 @@ -10926,7 +11588,6 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4= [N-]=[N+]=NCCCCCc1ccccc1 CHEMBL3236138 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-] CHEMBL3309601 COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(=O)c1ccccc1O)c(C)[n+]2[O-] CHEMBL1965081 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 CHEMBL2234911 Nc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(N4CCOCC4)cc3)[s+]2)cc1 CHEMBL149083 COCCCn1c(CN2C(=O)/C(=[N+](/[O-])C3CCCCC3)c3ccccc32)nc2ccccc21 CHEMBL556435 COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c(OC)c1 CHEMBL350663 @@ -10938,6 +11599,7 @@ COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 CHEMBL68096 CC[n+]1cc(-c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N CHEMBL3230724 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[n+](C)c2cc(Br)ccc12 CHEMBL321619 O=C(OCc1ccc2ccccc2c1)c1ccc2c(c1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1 CHEMBL3940494 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(Br)cc3)CCCN21 CHEMBL4851721 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL2425137 NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] CHEMBL373270 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl CHEMBL3659116 @@ -11000,6 +11662,7 @@ CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1 CHEMBL1362088 CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCN=[N+]=[N-] CHEMBL1086009 COc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1 CHEMBL514033 COc1ccc(-c2ccc(N)[n+]([O-])c2C)cc1S(=O)(=O)NC1CCCC1 CHEMBL3621261 +CCCCC[n+]1ccc(N2C(=O)c3ccccc3C2=O)cc1 CHEMBL4992873 C[n+]1ccn(CCCc2ccccc2)c1/C=N/O CHEMBL3126012 CCCN(CCC)c1ccc2nc3ccc(N4CCOCC4)cc3[o+]c2c1 CHEMBL482494 O=C(c1cccnc1)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL211724 @@ -11031,6 +11694,7 @@ CN1CCN(c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)CC1 CHEMBL2207757 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C1CCCOC1 CHEMBL3961340 Fc1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1 CHEMBL2401739 COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(F)cc3[n+]2[O-])cc1 CHEMBL1092590 +CC1=[N+]([O-])C(C)(C)C(c2cccs2)=[N+]1[O-] CHEMBL4949692 [N-]=[N+]=NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 CHEMBL171932 Cn1cc[n+](Cc2nc3ccccc3[nH]2)c1 CHEMBL3760159 CN(C)/[N+]([O-])=N/Oc1cc(Nc2ccc(CO)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL261416 @@ -11038,6 +11702,7 @@ CN(C)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)cc2)cc1 CHEMBL3112876 [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O CHEMBL1830934 C[n+]1c(/C=C2\C=CN(CC(=O)NCCOCCOCCOCCN)c3ccccc32)sc2ccccc21 CHEMBL4533870 Fc1ccc(-[n+]2nc(-c3ccc(OCc4ccccc4)cc3)nn2-c2ccccc2)cc1 CHEMBL256860 +CC(=O)OCc1ccccc1N(C)C(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 CHEMBL5197847 O=[N+]([O-])c1ccc(C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1 CHEMBL2335327 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2c(C)cccc2C)n1 CHEMBL2253138 [O-]C1N[N+](C23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1 CHEMBL590080 @@ -11052,9 +11717,9 @@ Cc1c2c[n+](C)ccc2c(C(=O)NCCN)c2[nH]c3ccccc3c12 CHEMBL3953712 Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1 CHEMBL4640855 CC1(CCCC2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21 CHEMBL401547 COc1ccc(CCNC(=O)[S-])cc1OC CHEMBL4436024 -C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21 CHEMBL1213165 +C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12 CHEMBL1213165 Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12 CHEMBL1201050 -C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(N=[N+]=[N-])ccc3O)CCN12 CHEMBL432340 +C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(N=[N+]=[N-])ccc3O)CCN21 CHEMBL432340 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12 CHEMBL16842 O=C(CO/N=[N+](\[O-])N1CCCC1)N1CCN(c2ccccc2)CC1 CHEMBL452610 c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCNc1cc[n+](c3ccccc13)C2 CHEMBL181912 @@ -11062,9 +11727,10 @@ CNc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-] CHEMBL1330670 C[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)ccc2ccccc21 CHEMBL3425893 CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 CHEMBL2021416 [N-]=[N+]=NCC(=O)N1C(=O)CCC12CCCCC2 CHEMBL3752695 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CCOC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5203565 C=CCN1C=CC(=Cc2ccc3cc(C)ccc3[n+]2CC)C=C1 CHEMBL1197896 Nc1cc[n+](CCCC=C(CCCC[n+]2ccc(N)c3ccccc32)CCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL229351 -CC(=O)N1c2cc([N+](=O)[O-])ccc2[C@@H]2[C@@H](C[C@@H](N=[N+]=[N-])[C@@H]2O)[C@H]1c1ccccc1 CHEMBL4203229 +CC(=O)N1c2cc([N+](=O)[O-])ccc2[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])C[C@H]2[C@H]1c1ccccc1 CHEMBL4203229 [N-]=[N+]=NCC/C=C\C/C=C\CCOC(=O)COCCO CHEMBL420494 Nc1cc2cccc[n+]2c2ccccc12 CHEMBL172903 O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL267148 @@ -11078,6 +11744,7 @@ CS1(C)=NC(=O)C2=C(N=1)c1ccccc1S2(=O)=O CHEMBL343734 CN(C)c1ccc(-c2cc(-c3cccs3)cc(-c3ccc(N(C)C)cc3)[te+]2)cc1 CHEMBL461671 [O-]c1n[n+](-c2ccc(Cl)cc2)no1 CHEMBL288389 CC1=NC2=CC=CC3=NC(C(Cl)(Cl)Cl)=NC(=N1)N23 CHEMBL4296858 +CCc1cc2c3cccn3c3cc(Cl)ccc3[n+]2nc1CC CHEMBL5189111 COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\c1ccc(cc1)/N=C\2 CHEMBL1996115 [N-]=[N+]=N[C@@H]1CC(n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL347685 CCCCn1c2cc(OCC(C)C)ccc2c2cc[n+](Cc3ccccc3)c(C)c21 CHEMBL2314895 @@ -11092,16 +11759,18 @@ CCn1c2c(c(C)[n+]1CC)C(=O)CC(C)(C)C2 CHEMBL1525928 CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3ccccc3n(NC3CCC3)c1=O)N2 CHEMBL471831 CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@H](N=[N+]=[N-])[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 CHEMBL3949054 CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@@H](N=[N+]=[N-])[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 CHEMBL3912282 +[O-][s+]1nc(Nc2ccccc2)c2ccccc21 CHEMBL4852418 C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccc([N+](=O)[O-])cc21 CHEMBL322049 [N-]=[N+]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 CHEMBL1234900 CN(C)/C=N/C(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 CHEMBL2348539 C[n+]1cn(CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c2nc(N)nc([O-])c21 CHEMBL3086492 -CS(=O)(=Nc1cnc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)nc1)N1CCCC1 CHEMBL4109617 +CS(=O)(=Nc1cnc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)nc1)N1CCCC1 CHEMBL4109617 COc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2 CHEMBL4301424 Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(Cl)cc1)c(C)[n+]2[O-] CHEMBL1253866 CC(Cc1ccccc1)[n+]1[cH-]/c(=N\C(=O)N(C)C)on1 CHEMBL3196059 [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1 CHEMBL3774969 [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1 CHEMBL4452782 +CCCCCNc1c(OC)ccc2cc3[n+](cc12)CCc1cc(OC)c(OC)cc1-3 CHEMBL5200052 COc1cc(-c2nn(-c3ccccc3)[n+](-c3cccc(Cl)c3)n2)ccc1OCc1ccccc1 CHEMBL411478 O=C(/C(=C(/[O-])c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1)c1ccccc1 CHEMBL1479032 CN(C)/[N+]([O-])=N\Oc1cc(O/N=[N+](\[O-])N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL3237592 @@ -11119,12 +11788,13 @@ CC(=O)OC[C@H]1O[C@@H]([n+]2ccc(Cl)c([O-])n2)[C@H](O)[C@@H]1O CHEMBL3392197 [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)OC)[C@H](O)C4)c3Cl)nn12 CHEMBL3699281 CC/N=C(\NCC)N/N=C/c1ccc(C[n+]2cn(C)c3ccccc32)cc1 CHEMBL104585 Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1089774 +Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CCC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5184295 C=CCNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL101589 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)C/C(=N/NC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] CHEMBL1987620 C/C=C/C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)[O-])=C[C@H]1OC(CC)CC CHEMBL1956712 C/C=C/C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)O)=C[C@H]1OC(CC)CC CHEMBL1963182 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc3nnn[n-]3)CC[C@@H]12 CHEMBL4746147 CCOc1ccc(-[n+]2c3c(n(C)c2C)C(=O)c2ccccc2C3=O)cc1 CHEMBL4456656 -CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCc4nnn[n-]4)[C@@H]3[C@H](O)C[C@@H]2C1 CHEMBL4746147 [N-]=[N+]=N[C@@H]1CC(n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL330919 [N-]=[N+]=N[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL1791030 CCCC[n+]1c2c(n(CCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4566141 @@ -11142,10 +11812,10 @@ Cc1c(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL19846 Clc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1 CHEMBL443409 COc1cccc2c1N(C(=O)CCn1c[n+](Cc3ccc4ccccc4c3)c3cc(C)c(C)cc31)C[C@@H]1Cc3ccccc3[C@H]21 CHEMBL4564266 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O CHEMBL257839 -OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O CHEMBL2259984 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O CHEMBL591992 -Cc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2113331 +OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O CHEMBL2259984 Cc1cc(N)c2ccccc2[n+]1CCCC/C=C\CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2112065 +Cc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL2113331 CCn1c2ccccc2c2ccc(/C=C/C3=[N+]([O-])C(OCCO)C(C)(C)C3)cc21 CHEMBL2326905 CCc1cc[n+](-c2[n-]c(=O)sc2C=O)cc1 CHEMBL1594490 CCN(CC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1 CHEMBL1877966 @@ -11181,6 +11851,7 @@ Cc1cccc(CCN=[N+]=[N-])c1 CHEMBL3236159 COc1cc2c(cc1OC)-c1c(c(NCCN3CCCC3)c3ccccc3[n+]1C)CC2 CHEMBL4116994 Cc1nc(-c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)no1 CHEMBL308515 CCC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4CCC)cc3)cc2)cc1 CHEMBL3306596 +[N-]=[N+]=N[C@H]1CO[C@H]2[C@@H]1OCc1nc3cc(Br)c(Br)cc3n12 CHEMBL4865315 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3N)cc2)cc1 CHEMBL3306629 Cn1c(-c2ccccc2[N+](=O)[O-])[n+](C)c2ccccc21 CHEMBL603947 CC1CC[n+]2ccn(CC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)c2C1 CHEMBL138802 @@ -11191,13 +11862,14 @@ COc1c(OCCOCCN=[N+]=[N-])cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1 CHEMBL4228313 Cc1c(/[N+]([O-])=N/C#N)c(-c2ccccn2)nn1C CHEMBL1779311 COc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)n1C CHEMBL1982353 Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(O2)C1N=[N+]=[N-] CHEMBL1974224 +CCCCS(CCCC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O CHEMBL5013639 Nc1nnc2ccc(Cl)cc2[n+]1[O-] CHEMBL2005258 [O-][n+]1nc(NCCN2CCOCC2)[n+]([O-])c2ccccc21 CHEMBL238685 [C-]#[N+]c1ccc(N2C(=S)N(c3ccc(C)cc3)C3(CCC3)/C2=N/C)cc1C(F)(F)F CHEMBL4114801 CCc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccncc2)c1 CHEMBL1431937 +CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)N4CCOCC4)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL200704 O/C(=C(\C([S-])=NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1 CHEMBL1493837 CN(C)CCCOc1cccc2c1-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL4282844 -CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)N4CCOCC4)cc4c5ccccc5nc3-4)nc2C1=O CHEMBL200704 C=C1CC[C@]2(C)[C@@H](C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 CHEMBL540662 CC(=O)Nc1ccc(/C=[N+](/[O-])C(C)(C)Cc2ccccc2)cc1 CHEMBL1893159 Nc1cc[n+](Cc2ccc(-c3ccc(-c4ccc(C[n+]5ccc(N)c6ccccc65)cc4)cc3)cc2)c2ccccc12 CHEMBL135990 @@ -11215,15 +11887,15 @@ Cc1ccc(C2(O)C[N+](c3ccccc3C)=C3SCCN32)cc1 CHEMBL1331866 Cc1cc(C)nc(NNC2=CC(=[N+]3CCCCC3)CC(C)(C)C2)n1 CHEMBL1570329 Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1 CHEMBL1183785 CO/N=C(/C[n+]1ccn(C)c1)c1ccc(C)cc1 CHEMBL74254 -CC(C)O[C@@H]1[C@@H](C[O-])O[C@@H](n2c[n+](Cc3ccccc3)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C CHEMBL3350708 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](C[O-])O[C@H]1n1c[n+](Cc2ccccc2)c2c(=O)[nH]c(N)nc21 CHEMBL3350708 Cc1ccc2c(c1)C=C/C(=C\c1cccc[n+]1C)N2C CHEMBL606233 C=CC[n+]1c(C=C2C=CN(C)C=C2)sc2ccccc21 CHEMBL611663 COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc(N=[N+]=[N-])cc3)CC1)CCS2 CHEMBL3894901 CCc1cc2c(C(=O)Nc3cc[n+]([O-])cc3Cl)cnc(OC)c2o1 CHEMBL149612 CC(C)(C)/[N+]([O-])=C\c1cc[n+]([O-])cc1 CHEMBL124087 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2cccc(F)c2[n+]1C CHEMBL4638482 -Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CCc4ccccc4)cc3)[C@H]2SC1 CHEMBL262169 C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4C)cc3)cc2)cc1 CHEMBL143474 +Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CCc4ccccc4)cc3)[C@H]2SC1 CHEMBL262169 COc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915202 CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1c(F)cc(F)cc12 CHEMBL490012 CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6ccccc62)[C@H]3[C@H]54)C1 CHEMBL2164624 @@ -11246,16 +11918,18 @@ O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCN(c3ccccc3)CC2)nc1 CHEMBL213757 COc1cccc(C(=O)C[n+]2ccn(-c3ccccc3)c2)c1 CHEMBL76328 CCCCCCCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCCCCCCC)c4ccccc43)cc2)c2ccccc21 CHEMBL2298772 CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2c(N=[N+]=[N-])cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL3601919 -CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1)NC1CC1 CHEMBL4115118 +CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1)NC1CC1 CHEMBL4115118 +CCCCCCCCCCn1c2c([n+](C(C)CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4858484 O=C(O)CC(=O)OC[C@@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O CHEMBL1173160 CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1 CHEMBL4117063 [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21 CHEMBL1584754 CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 CHEMBL2207753 [N-]=[N+]=NCCCNC1c2ccccc2Nc2ccccc21 CHEMBL498397 +COCCn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4856888 COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1csnn1 CHEMBL4301104 [N-]=[N+]=NCCN1CCC(O)CCC1=O CHEMBL1437445 [N-]=[N+]=NCC12CC3CC(CC(C3)C1)C2 CHEMBL3236141 -C[C@H](CCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL1253815 +C[C@H](CCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL1253815 COc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C)cc4)ccc3c2c1 CHEMBL4563645 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OC)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640821 CC1CCCC(COC2CCCC(/C=C3\C(=O)NN(C(=O)[s+]4cccc4)C3=O)C2)C1 CHEMBL1626573 @@ -11268,11 +11942,12 @@ Oc1cc2ccc1-c1c(ccc(CN3CCOCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCOCC3)c1O)CC2 CHEMBL42 CN1CCc2c[nH]c3c2c1cc1[o+]c2cc4c5c(c[nH]c5c2nc13)CCN4C CHEMBL4556944 COc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C CHEMBL1082750 Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2[nH]c(CC(C)C)nc2c1 CHEMBL4648371 +C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc4ccc(C(=O)N/N=C/c5cc[n+](C)c6ccccc56)nc4c3n2)c2ccccc21 CHEMBL4441159 CN(C)c1ccc2nc3ccc(N4CCCC4)cc3[o+]c2c1 CHEMBL520012 CCN(CC)CCNc1n[n+]([O-])c2ccc(C(C)C)cc2[n+]1[O-] CHEMBL240992 -C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc4ccc(C(=O)N/N=C/c5cc[n+](C)c6ccccc56)nc4c3n2)c2ccccc21 CHEMBL4441159 [C-]#[N+]c1ccc(/C=C/c2ccccc2)cc1 CHEMBL3612396 NCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL306853 +[N-]=[N+]=NCc1ccc2c(Br)cc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[nH]2)c1 CHEMBL5175349 Cc1c(-c2ccc([C+]3NCCN3)cc2)oc(-c2ccc([C+]3NCCN3)cc2)c1C CHEMBL3247941 Cc1c(-c2ccccc2)[n+]([O-])c(-c2ccc(Cl)cc2)c(C)[n+]1[O-] CHEMBL1398934 CN(C)Cc1cccc(OCCCNc2n[s+]([O-])nc2N)c1 CHEMBL66475 @@ -11290,6 +11965,7 @@ Cc1c(C(=O)NCCNc2ccnc3cc(Cl)ccc23)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL4278968 [O-]c1on[s+]c1-c1ccc(Cl)cc1 CHEMBL4227482 c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1 CHEMBL186078 CCC1=[N+](C)CCn2c(C)ccc21 CHEMBL1389035 +CCCCCCCCn1c(C)[n+](CCCC)c2ccccc21 CHEMBL4879097 COc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)cc1 CHEMBL581872 O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(F)cc1 CHEMBL1351014 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O1 CHEMBL201477 @@ -11309,6 +11985,7 @@ CC1=CCCC(C)(C)C1/C=C/c1cc(C(=O)[N-]N)no1 CHEMBL2159621 Cc1c(C(=O)C2CC2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL4643107 COc1ccc2c(c1)[n+]([O-])nc(NCOCc1ccccc1)[n+]2[O-] CHEMBL1689500 COC(=O)/C=C/c1ccc2c(c1)c1cccc3c1c([n+]2C)-c1ccccc1N3C CHEMBL224042 +Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(-n3ccnc3)cc2[n+]1[O-] CHEMBL4870858 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3350407 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160411 CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160399 @@ -11325,7 +12002,9 @@ CN1CCN(c2cc(O)c3nc4ccc(=[N+](C)C)cc-4oc3c2)CC1 CHEMBL538854 [C-]#[N+]/C(=C\C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1 CHEMBL3702832 [C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1 CHEMBL3985927 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1cc(F)ccc12 CHEMBL1852225 +Cn1c(=O)c2c(n(C)c1=O)[n+](C)cn2Cc1ccccc1 CHEMBL4958571 CCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCC)c2)c1 CHEMBL4635688 +Cn1cc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)[n+](C)c1 CHEMBL5177565 CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN=[N+]=[N-] CHEMBL101447 [O-][n+]1ccc2c(c1)ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL604432 CC1=C/C(=C/c2sc3ccccc3[n+]2C)N=C2C=CC=CN12 CHEMBL593137 @@ -11334,13 +12013,14 @@ CCOc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1997110 C[N+]#N CHEMBL2419248 CN(C)CCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL61299 O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1cccc([N+](=O)[O-])c1 CHEMBL3291140 +CNC(=O)c1cnn2ccc(C#N)cc12 CHEMBL5169536 Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL237949 -C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCN=[N+]=[N-] CHEMBL4251371 +C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCN=[N+]=[N-] CHEMBL4251371 +COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4170234 Nc1n[n+]([O-])c2c(F)cccc2[n+]1[O-] CHEMBL53776 [S-]c1nnc(COc2ccc(Cl)cc2)n1CCCc1ccccc1 CHEMBL1270070 Cn1c(-c2ccccc2)c(/C=C/c2cccs2)[n+]2ccsc12 CHEMBL556187 CC(=O)SCCOP(=O)(OCCSC(C)=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL418469 -COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4170234 [N-]=[N+]=NCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 CHEMBL4748543 CC(=O)N[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627189 COC(=O)CCn1c(=O)cc(Cl)[s+]1[O-] CHEMBL509992 @@ -11352,7 +12032,8 @@ Cc1cc(NC(=O)C2=C(O)c3ccccc3[S+](=O)([O-])N2C)no1 CHEMBL1898455 CCOc1ccc(NCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1 CHEMBL2296252 Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350989 CCn1cc(/C=N/O)[n+](C)c1SC CHEMBL34707 -COc1ccc(O[C@H](c2cnc(N(C)C)nc2)[C@H](Oc2ccc(OC)cc2)[C@H](COCc2ccccc2)N=[N+]=[N-])cc1 CHEMBL3326645 +CC[n+]1c2c(OC)nc(-c3ccccc3)cc2n2ccccc21 CHEMBL4871701 +COc1ccc(O[C@H]([C@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326645 COc1ccc(O[C@@H]([C@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1 CHEMBL3326643 CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc[n+]([O-])cc3)C3CCN(Cc4ccccc4)CC3)cc21 CHEMBL21616 Oc1nc([S-])nc2sc3c(c12)CCCC3 CHEMBL1583656 @@ -11372,18 +12053,21 @@ O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(CCCc2ccccc2)cc1)c1cccs1 CHEMBL1431806 O=C(c1ccc2c(c1)OCO2)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL259872 C[n+]1cn(CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)nc([O-])c21 CHEMBL3086487 CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12 CHEMBL3787787 -CCN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4108236 +CCN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4108236 +CCC(=O)Nc1c(OC)ccc2cc3[n+](cc12)CCc1cc(OC)c(OC)cc1-3 CHEMBL5222810 CCCCN1C=CC=c2o/c(=C/C=c3\s/c(=C\c4sc5ccccc5[n+]4CC)n(CCC)c3=O)nc21 CHEMBL565610 -CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCc1nnn[n-]1 CHEMBL4753377 +CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc3nnn[n-]3)CC[C@@H]12 CHEMBL4753377 CCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL585616 CC(C)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2c([O-])on[n+]2-c2ccccc2)cc1 CHEMBL2041499 CCCCCNc1c(OC)ccc2c(CCCN3CCCCC3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4116971 N#Cc1c(NC(=O)C2CCCCC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL3331249 COc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)c(OC)c1 CHEMBL4788877 +CN(C)c1ccc(/C=C/c2cc(NCCCc3ccccc3)c3ccccc3[n+]2C)cc1 CHEMBL5199227 CC1=CC(C)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(OCCC[N+](C)(C)C)OCCC[N+](C)(C)C CHEMBL4795169 [N-]=[N+]=NCC(O)COc1ccc(Oc2ccccc2)cc1 CHEMBL129093 CC/N=C(\NCC)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL102805 Cc1c2c[n+](C)ccc2cc2c1c1ccccc1n2C CHEMBL3782065 +CC(=O)c1c(F)cccc1-n1cc[n+](CCCOc2ccc(C(C)(C)C)cc2)c1 CHEMBL5022209 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCCCC1)=N2 CHEMBL544186 N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[n+]1[O-] CHEMBL1989421 Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1 CHEMBL1790016 @@ -11411,9 +12095,10 @@ CC(C)Oc1c(C(N)=O)[s+]([O-])c2ccccc12 CHEMBL358896 CCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 CHEMBL1813544 [C-]#[N+]c1ccc(C(=O)NC2CCN(Cc3ccc(-c4nnc5n4-c4cccnc4Nc4ccccc4-5)cc3)CC2)cc1 CHEMBL3684440 CCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338373 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](CC(=O)c7cccc(Br)c7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4525253 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](CC(=O)c7cccc(Br)c7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4525253 CCCCCC#CC[n+]1ccn(CCCCCCCCCCC)c1C CHEMBL1683608 CC(=O)Nc1ccn(COCCN=[N+]=[N-])c(=O)n1 CHEMBL11582 +COc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1CO CHEMBL5005026 [C-]#[N+]c1c(F)ccc2c1CCC2CN1CCN(CC(O)c2ccc3c(c2C)COC3=O)CC1 CHEMBL3696482 c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCCCCN1 CHEMBL2391829 CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 CHEMBL3086077 @@ -11431,20 +12116,19 @@ CC(C)(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814032 COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1ccccn1)N2 CHEMBL279757 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 CHEMBL394052 Cc1ccc(C=O)c([B-](F)(F)F)c1 CHEMBL2142206 +[N-]=[N+]=Nc1ccc2c(Nc3ccc(C(N)=O)cc3)c3ccc(N=[N+]=[N-])cc3nc2c1 CHEMBL289040 CC(C)OP(=O)(OC(C)C)C(Cc1cc(N=[N+]=[N-])cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C CHEMBL4781362 Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc2c(CN=[N+]=[N-])cc(=O)oc2cc1C CHEMBL1087793 [O-][s+]1nc(Nc2cc(Cl)cc(Cl)c2)c(NC2CCCCC2)n1 CHEMBL304951 CCOC(=O)c1ccc(OS(=O)(=O)[N-]C(=O)Nc2nc(C)cc(Cl)n2)cc1 CHEMBL4443598 -[N-]=[N+]=Nc1ccc2c(Nc3ccc(C(N)=O)cc3)c3ccc(N=[N+]=[N-])cc3nc2c1 CHEMBL289040 CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)cc1 CHEMBL491577 Cc1c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4093618 COCCN1CCOCCOCCOCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc21 CHEMBL369508 Brc1ccccc1C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1 CHEMBL2409357 Cc1ccc(S(=O)(=O)[N-]Cl)cc1 CHEMBL4303314 -CO[C@H]1O[C@@H]([C@@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12 CHEMBL572796 CO[C@H]1O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12 CHEMBL572572 +CO[C@H]1O[C@@H]([C@@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12 CHEMBL572796 Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCn1ccnc1)C(=O)C2=O CHEMBL4085237 -CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3884071 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OP(=O)(O)O)OP(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL1779528 Cc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(N=[N+]=[N-])cc3)n2)cc1 CHEMBL320433 [C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1F CHEMBL4113278 @@ -11457,6 +12141,7 @@ Nc1c2nc(Cl)n3c2nc[n+]1[C@@H]1C[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H]( CC(C)(C)c1nc(C(=O)[N-]Cc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)C1CC1 CHEMBL2442195 COc1ccc(C(=O)C[n+]2cn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c3ccccc32)cc1 CHEMBL4514661 [N-]=[N+]=Nc1ncnc2c1ncn2C1OC(CO)CC1F CHEMBL142590 +CCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)OC(C)OC(=O)C(C)(C)C CHEMBL5199246 Cc1c(C(=O)/C=C/c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL463791 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])s1)[n+]2[O-] CHEMBL2430602 Cn1cc[n+](CCCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 CHEMBL2375937 @@ -11467,12 +12152,13 @@ CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCc1cc[n+](C)cc1)OCc1cc[n+](C)cc1 CH CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1 CHEMBL1558285 O=[N+]([O-])c1ccc(N2C[N+](c3ccccc3)=NC(c3ccccc3)=N2)cc1 CHEMBL1999056 CCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1644452 +COc1cc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(OC)c1OC CHEMBL4164923 [N-]=[N+]=NCC1CC2=C(O1)c1ccccc1C(=O)C2=O CHEMBL3936933 CC1CCCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL456551 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc(F)c(Cl)c2)n1 CHEMBL2253230 +Cc1cccc(Cc2c3cccn3c3ccc(C(F)(F)F)cc3[n+]2C)c1 CHEMBL4871707 Cc1cc(C)c[n+](-c2nc3ccccc3nc2[C-](C#N)C#N)c1 CHEMBL1403136 [C-]#[N+]C1=C2COCCN2C2=C(C(=O)OC2)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3685756 -COc1cc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(OC)c1OC CHEMBL4164923 Cc1ccc(-n2nnc(C(N)=O)c2[O-])cc1 CHEMBL2079810 Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN3CCCC3)c1-c1ccc(cc1O)CC2 CHEMBL4294540 CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1 CHEMBL1500849 @@ -11484,6 +12170,7 @@ Cc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1Cc1ccccc1 CHEMBL343085 CC1(C)CC([n+]2cc([NH-])on2)CC(C)(C)N1O CHEMBL3765881 CCn1c2cc(OCCCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21 CHEMBL2314894 O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+]C1CS CHEMBL2373110 +CCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C CHEMBL5221181 CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1F CHEMBL2310974 CCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4461205 c1ccc([B-]2(c3ccccc3)OCC[N+]23CCNCC3)cc1 CHEMBL2386000 @@ -11502,9 +12189,10 @@ CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)n(-c2ccccc2)c2ccc(Cl)cc21 CHEMBL600148 SC1=C2CCCCC2=[N+](C[C@@H]2CCCO2)[C@@H](c2ccccc2)N1 CHEMBL3286513 CC(C)C(NC(=O)c1cccc(N=[N+]=[N-])c1)c1nc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cs1 CHEMBL4093750 Cc1c(C(=O)c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1774802 -COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 CHEMBL190412 +COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/C#N)NCCCCCCOc2ccc(Cl)cc2)cc1 CHEMBL190412 O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc2ccccc2c1 CHEMBL2409266 COc1ccc(/C([O-])=C2\C(=O)CN(C(C)C)C2=O)c(OC)c1 CHEMBL2252957 +O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1/N=c1\sc2cc(Cl)ccc2n1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12 CHEMBL3706695 Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1 CHEMBL2109923 [C-]#[N+]c1ccc(-c2ccc3ncc4c(c3n2)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C4)cn1 CHEMBL3911465 CC(=O)OCc1ccc([S+](N)([O-])=NC(=O)Nc2ccc(Cl)cc2)cc1 CHEMBL1627185 @@ -11532,6 +12220,7 @@ NC(=O)c1cc(C(=O)Cn2c[n+](Cc3ccccc3)c3c([O-])nc(N)nc32)ccc1O CHEMBL3086310 Cc1ccc2oc(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)cc(=O)c2c1 CHEMBL4290742 O=C1NC(=O)/C(=C/C2=[N+]3C=C(c4cccc(CN5CCOCC5)c4)N=C(NC4CC4)C3N=C2)N1 CHEMBL4114556 CCC(C)C(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL149607 +CCCCCCCCCCn1cc[n+](Cc2c(OC)cc(OC)cc2OC)c1C CHEMBL5199051 NCCNC(=O)Cn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 CHEMBL319495 Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1F CHEMBL4644835 C[n+]1cc2c(c3ccccc31)Nc1cc(N)ccc1S2 CHEMBL1276898 @@ -11539,6 +12228,7 @@ C[n+]1ccc(-c2c3ccccc3c(-c3cc[n+](C)cc3)c3cc(C(C)(C)C)ccc23)cc1 CHEMBL4639595 Cc1cn(CCCCc2ccccc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL262269 COCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-] CHEMBL241029 CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 CHEMBL1341763 +Cn1c(Cc2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)n[n+]2c(-c3ccccc3)cc(-c3ccccc3)nc12 CHEMBL4958842 c1ccc(CCCn2c3ccccc3c3cc[n+](CCc4ccccc4)cc32)cc1 CHEMBL2402385 CC[n+]1[b-](C(C)(C)C)n(/N=C/C(C)(C)C)[b-](C(C)(C)C)[n+]1CC CHEMBL1987477 CCCc1cc(=O)oc2c1c(OC)cc1[nH]c(C(=O)OCC)[n+]([O-])c12 CHEMBL4207757 @@ -11549,7 +12239,7 @@ CCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 CHEMBL94462 Cc1ccc([S+](C)([O-])=NS(=O)(=O)c2cccc3nsnc23)cc1 CHEMBL1480084 C[n+]1c2cc(Cl)ccc2cc2[nH]c3ccc(Br)cc3c21 CHEMBL450632 CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C[n+]3cn(C)c4ncnc(N)c43)[C@H](C)CC[C@@]12C CHEMBL3586409 -CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21 CHEMBL3586406 +CC1=CC(=O)C[C@H]2[C@](C)(CC/C(C)=C/C[n+]3cn(C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C CHEMBL3586406 [C-]#[N+]CC(=O)N1CCC(CCNC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1 CHEMBL3921909 CCOc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1OCC CHEMBL3644435 CCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL562127 @@ -11560,9 +12250,9 @@ CC(CS(C)(=O)=O)OCn1cc[n+](C)c1/C=N/O CHEMBL27916 [N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(N)=O)C1 CHEMBL1200256 CN(C)c1nc(N(C)c2ccccc2)[s+]s1 CHEMBL2009977 CCOP(=O)(Cn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O)OCC CHEMBL39945 -C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] CHEMBL197464 C[C@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] CHEMBL193814 -CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])OCO[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O CHEMBL1972124 +C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] CHEMBL197464 +CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OCO[C@@H]1CN=[N+]=[N-] CHEMBL1972124 Cn1cc[n+](CC(=O)c2ccco2)c1 CHEMBL307460 Nc1c(-c2nc3ccccc3s2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1976557 O=Cc1ccc([B-](F)(F)F)s1 CHEMBL2142195 @@ -11616,6 +12306,7 @@ C1C2CC3CC1C[B-]([NH2+]C14CC5CC(CC(C5)C1)C4)(C2)C3 CHEMBL1169446 CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 CHEMBL4302556 [C-]#[N+]c1ccc(C2c3c(nn(-c4cnc(OC)nc4OC)c3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c(F)c1 CHEMBL3639906 Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(CN1CCC[C@H]1COc1ccc(/C=C3\SC(=O)[N-]C3=O)cc1)O2 CHEMBL1627021 +CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)cc1 CHEMBL5193852 O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCCCCCC1 CHEMBL1852726 CN(C)CCNC(=O)c1cccc2c(NC(CS)C(=O)O)c3ccccc3[n+](C)c12 CHEMBL1997807 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCCCN CHEMBL229661 @@ -11639,11 +12330,13 @@ CCCCCCCCCCCCOC(=O)[C@@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@ CCC1=C(C)C2=Cc3c(CCNC(C)=O)c4cc(OC)ccc4n3[B-](F)(F)[N+]2=C1C CHEMBL3109562 CC1CCCCN1/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1 CHEMBL2437410 Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1 CHEMBL1184692 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@@](C)(=N)=O)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5074525 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](C)(=N)=O)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5076735 CNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430343 COc1ccc2cc3[n+](cc2c1NCCc1cccs1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915198 COc1ccc(-c2ccc3c(c2)n2nccc2n[n+]3[O-])cc1 CHEMBL483184 -O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1O CHEMBL4080471 C=C(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL240711 +O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1O CHEMBL4080471 Cc1nn(C)c([N-]C(=O)Nc2ccc([N+](=O)[O-])cc2)c1[N+]#N CHEMBL2152837 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C CHEMBL3659099 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C CHEMBL3659101 @@ -11677,6 +12370,7 @@ O=C(c1ccccc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL259259 O=C(O)COc1cccc2c1[n+]([O-])c1cccc(OCC(=O)O)c1[n+]2[O-] CHEMBL4204081 CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[n+]4ccn(C)c4)cc3)c3ccccc3c2=O)cc1 CHEMBL3797326 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F CHEMBL4127642 +Cc1cc(C)n2c1C=[N+]1[N+](=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-]1(F)F)[B-]2(F)F CHEMBL5171776 COc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-] CHEMBL3244962 CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](N=[N+]=[N-])[C@H]1Br CHEMBL1095219 CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C(N=[N+]=[N-])[C@@H]1Br CHEMBL3976115 @@ -11705,11 +12399,13 @@ CCN(CC)[c+]1sc2c(s1)C(c1ccc(Br)cc1)Oc1ccc(F)cc1-2 CHEMBL3814767 Cn1cc[n+](COC2CCCCCC2)c1/C=N/O CHEMBL145923 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)OC)cc3)C2=S)cc1C(F)(F)F CHEMBL3958745 CCN(CC)CCn1cc2c3[nH]c4ccccc4c3cc(C(=O)OC)[n+]2c1 CHEMBL3426212 +[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(F)cn21 CHEMBL5190444 Fc1ccc(CCn2nnn[n+]2C2(c3ccc(Cl)cc3)CC2)cc1 CHEMBL385758 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)s2)[C@@H](C)O)c(C)c1Cl CHEMBL3640844 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)s2)[C@H](C)O)c(C)c1Cl CHEMBL3640845 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640905 C[n+]1cn(CCCCC(=O)O)c2nc(NCCCCC(=O)O)nc([O-])c21 CHEMBL3086483 +CN1CCCNC(=O)CCCC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O CHEMBL4876099 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCCBr)c1=O CHEMBL43223 Nc1cc[n+](CCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL333355 [C-]#[N+]C1CCCN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)C1 CHEMBL3930005 @@ -11721,7 +12417,9 @@ Cc1nc(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(C[P+](c2cccs2)(c2cccs2)c2cccs2)c2c1OC(C)( COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1OC CHEMBL1902189 C[n+]1nn(-c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL3236747 CC(C)(C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)c(Cl)c2)c1O CHEMBL367096 +COc1ccc2c(c1)[n+](CC(=O)c1ccc(-c3ccc(Br)cc3)cc1)c(CO)n2C CHEMBL4892667 COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(=O)CC#N)c[n+]2[O-] CHEMBL1969341 +Cc1cc(/C=C/c2ccc(-c3ccc(N(C)C)cc3)s2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5170734 CCN(CC)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(CC)CC)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4288618 CCC[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL1088723 CCCC[C@H](NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 CHEMBL3319598 @@ -11734,6 +12432,7 @@ c1cc([C+]2NCCN2)ccc1-c1ccc(-c2ccc([C+]3NCCN3)cc2)s1 CHEMBL3278676 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-] CHEMBL472909 CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21 CHEMBL1545846 Cc1cc(O)c2c(c1)[C@H]([C@@H](C)CCC(O)C(C)(C)N=[N+]=[N-])CC[C@H]2C CHEMBL2047588 +[N-]=[N+]=Nc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1 CHEMBL1813653 CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)C1c1ccccc1F CHEMBL295294 [O-][s+]1cc(N2CCOCC2)c2ccccc21 CHEMBL596336 c1ccc2cc(Cn3cc[n+](Cn4cc[n+](Cc5ccc6ccccc6c5)c4)c3)ccc2c1 CHEMBL4763579 @@ -11743,9 +12442,9 @@ COC(=O)c1c(C)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] CHEMBL177684 CCCN(CCC)c1ccc2nc3ccc(N4CCCCC4)cc3[o+]c2c1 CHEMBL482924 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCSCC3)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4288811 [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)N(c3ccc(C#N)cc3)C2=S)cc1C(F)(F)F CHEMBL3955747 -[N-]=[N+]=Nc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1 CHEMBL1813653 C[n+]1c(-c2ccc3ccccc3c2)cc(NCCCC[N+](C)(C)C)c2ccccc21 CHEMBL54188 Cc1n(C)cc[n+]1COC(C)C(C)(C)C CHEMBL147793 +CC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5206156 [N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 CHEMBL3989525 [N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 CHEMBL278788 CCCCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 CHEMBL1852749 @@ -11753,6 +12452,7 @@ CC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-] CHEMBL368650 [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2cc3c(cc21)CCC3 CHEMBL2153347 [N-]=[N+]=CC(=O)OCC1SCCCS1 CHEMBL1987083 COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N=[N+]=[N-])c(I)c2)c2ccccn2)CC1 CHEMBL344795 +COc1ccc(CC(CCNC(=O)[C@H](CCCCNC(=O)CCC2(C)N=N2)N=[N+]=[N-])c2cc(OC)c(OC)c(OC)c2)cc1O CHEMBL5092326 COc1cc(-c2ccc3c(c2)OCO3)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C CHEMBL4435998 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)n2)nc1 CHEMBL3688756 CC1(C)C(Cc2ccc(Cl)cc2)C(=[N+]2CCCCC2)C=CN1Cc1ccc(Cl)cc1 CHEMBL4757566 @@ -11760,24 +12460,30 @@ CC1(C)C(Cc2ccc(Cl)cc2)C(=[N+]2CCCCC2)C=CN1Cc1ccc(Cl)cc1 CHEMBL4757566 COc1ccc([N+]2=C3CCCCN3C(O)(c3ccc(C)cc3)C2)cc1 CHEMBL1890130 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 CHEMBL1814210 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCN1CCOCC1 CHEMBL73708 +CCCCCCCCn1c2c([n+](CCCCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4871724 CCOC(=O)N1CCN(/C(S)=N/N=C(\C)c2cccc[n+]2[O-])CC1 CHEMBL173563 CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccccc2)cc1 CHEMBL2434997 CCc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c1 CHEMBL1404959 +COc1ccccc1N1CCN(CCCCNC2=CC=CC3=[N+]4[N+](=Cc5cc6ccccc6n5[B-]4(F)F)[B-](F)(F)N23)CC1 CHEMBL5204696 N#Cc1cc2c(cc1N)[n+]([O-])c1ccc(/C=N/NC(=O)NCCc3ccccc3)cc1[n+]2[O-] CHEMBL339876 Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O CHEMBL2016839 +CNC(=O)Oc1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1 CHEMBL4994802 [O-][n+]1nc2c(-c3ncn[nH]3)cnn2c2cc(OCc3ccccc3)ccc21 CHEMBL2348542 COc1cc(C(=O)c2cc(C#N)c3cc(C#N)ccn23)cc(OC)c1OC CHEMBL3359966 C#CCNC(=O)Cn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21 CHEMBL88807 C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@](C)(CCOC(=O)c2cccc(N=[N+]=[N-])c2)[C@@H](O)CC(=O)O1 CHEMBL1783836 +COc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccccc2)cc1 CHEMBL4975762 CC/C=C\COC[n+]1ccn(C)c1/C=N/O CHEMBL149025 CC/C=C/COC[n+]1ccn(C)c1/C=N/O CHEMBL358265 CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL253715 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O CHEMBL5203289 [O-][n+]1nc(NCc2ccccc2)[n+]([O-])c2ccccc21 CHEMBL209539 Cc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1C CHEMBL4116166 CC(=O)Cc1ccc(-n2cc[n+](CC(=O)c3ccccc3)c2)cc1 CHEMBL493115 Cn1cc[n+](COC(=O)c2ccc3ccccc3c2)c1/C=N/O CHEMBL341642 COc1ccc([N+]2=C3CCCCN3C(O)(c3ccc(F)cc3)C2)cc1 CHEMBL1376359 Nc1ccccc1S(=O)(=O)[N-][N+](=O)[O-] CHEMBL4436477 +FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(C(F)(F)F)c1 CHEMBL4874426 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCCN)O2)c(=O)[nH]c1=O CHEMBL165397 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(OC4CCC4)c32)O[C@@H]1CO CHEMBL2430339 COc1cccc2c1C(=[N+]=[N-])c1ccccc1-2 CHEMBL215929 @@ -11826,13 +12532,16 @@ C=CCNC(=S)N/N=C/c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL1163871 Nn1cc(C(F)(F)F)cc(Cl)c1=[N+]1CCNCC1 CHEMBL4591764 CC[n+]1ccn(CC(=O)c2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL347222 Cc1nc(Cn2cc(C)c3ccc(C(=O)Nc4c(Cl)c[n+]([O-])cc4Cl)cc32)cs1 CHEMBL322837 +Cn1c[n+](CC(=O)c2ccco2)c2c1C(=O)c1ccccc1C2=O CHEMBL4879205 CS(=O)(=O)c1nc(N=[N+]=[N-])cc(-c2cccs2)n1 CHEMBL4089190 CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1 CHEMBL1200416 O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2cccc(c2)C[n+]2ccn(c2)Cc2ccc1cc2 CHEMBL1796055 COC(=O)/N=c1\[cH-][n+](-c2ccc(C)cc2)no1 CHEMBL3198423 +COc1ccc([N+]2=C(c3ccccc3)C=C(C(Cl)(Cl)Cl)O[B-]2(F)F)cc1 CHEMBL5179892 Cc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1 CHEMBL1771558 CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCC)cc2)cc1 CHEMBL2078761 [O-][N+]1=c2ccc(Br)cc2=[N+]([O-])C12CCCC2 CHEMBL569797 +CC(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F CHEMBL5170006 CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC(F)(F)F CHEMBL4300898 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(N)=O)n4C)C3)[C@H](C)[C@H]12 CHEMBL284882 [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)N(c3ccc([N+](=O)[O-])cc3)C2=S)cc1C(F)(F)F CHEMBL3919228 @@ -11848,8 +12557,8 @@ CS(=O)(=NC#N)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 CHEMBL4073618 Cc1cccc2nc3cccc(C(=O)NCCCN(C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12 CHEMBL144115 [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL232751 [N-]=[N+]=NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL606436 -COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1 CHEMBL1094554 CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N=[N+]=[N-])cc23)cc1 CHEMBL1202974 +COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1 CHEMBL1094554 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cc3sccn3c2)c1 CHEMBL1626931 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL478007 O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 CHEMBL212060 @@ -11867,14 +12576,15 @@ CC1[N+]([O-])=c2ccc(Cc3ccccc3)cc2=[N+]1[O-] CHEMBL1632062 CCC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1CC CHEMBL3091962 [C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@@H]2CC[C@]1(C)C=C CHEMBL562103 [C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C CHEMBL2071358 -[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C CHEMBL2071364 [C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@@]1(C)C=C CHEMBL2269124 +[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C CHEMBL2071364 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cnc2c(ncn2C)c1N CHEMBL1182365 +CCCCCCCn1c2c([n+](CCCCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4875023 O=[N+]([O-])c1ccc(NN=c2c3ccccc3[s+]([O-])c3ccccc23)c([N+](=O)[O-])c1 CHEMBL342825 Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 CHEMBL1254313 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CCCCC3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL3581781 CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)cc1 CHEMBL510564 -C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 CHEMBL3702508 +C[C@@H]1CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 CHEMBL3702508 CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c(C#N)cc2[N+](=O)[O-])cc1 CHEMBL3594391 Cc1cc(N(C)C)cc(C)c1/C=C/c1cc[n+](C)c2ccccc12 CHEMBL1871829 COc1cccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)c1 CHEMBL4117151 @@ -11884,11 +12594,12 @@ Nc1ccc(S(=O)(=O)c2ccc(/N=[N+](\[O-])c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 CHEMB C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2)cc1 CHEMBL356344 c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1 CHEMBL186136 CN(C)c1ccc(/C=C/c2cc[n+]([O-])c3ccccc23)cc1 CHEMBL3186728 -[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@@H](C)O)c2ccsc12 CHEMBL3640881 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@H](C)O)c2ccsc12 CHEMBL3640879 +[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@@H](C)O)c2ccsc12 CHEMBL3640881 COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1 CHEMBL1348126 CN(C)c1cc[n+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 CHEMBL1438978 CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCNC(=O)CCc3ccc4n3[B-](F)(F)[N+]3=C(C)C=C(C)C3=C4)c1C)C(=O)N2 CHEMBL4542239 +Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O CHEMBL4861650 C[n+]1ccn(CCN2CCCC2)c1/C=N/O CHEMBL553212 COc1cc(C[n+]2cn(Cn3nnc4ccccc43)c3ccccc32)cc(OC)c1OC CHEMBL3760164 CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc12 CHEMBL4747352 @@ -11897,11 +12608,12 @@ N#Cc1c(-c2cccc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-] CHEMBL575013 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1O CHEMBL367487 [S-]c1nnc(CCc2nc(-c3ccccc3)no2)n1CCCn1ccnc1 CHEMBL1270567 Nc1oc2c[n+]([O-])ccc2c1Nc1ccc(F)c(Cl)c1 CHEMBL4277466 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@]3(/C=C/C(=C)C)[C@H](C)CC[C@H]1[C@@H]23 CHEMBL170133 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@@H]3[C@@H]1CC[C@@H](C)[C@]3(/C=C/C(=C)C)C[C@@H]2C CHEMBL170133 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccnc(Cl)c1 CHEMBL4302763 CCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21 CHEMBL271287 CNc1cc(/C=C/c2c(C)[nH]c3ccccc23)[n+](C)c2ccccc12 CHEMBL2419643 CCC1=C(C)C2=Cc3c(C)c(CCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c(C)n3[B-](F)(F)[N+]2=C1C CHEMBL445176 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C3CC3)c2C1=O CHEMBL5171652 O=C1NC(=S)[N-]/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)s1 CHEMBL3103640 CC(=O)C1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O CHEMBL200211 O=[N+]([O-])c1ccc(C2=[N+]([O-])C3CCCCC3[N+]([O-])=C2)cc1 CHEMBL1377796 @@ -11919,20 +12631,21 @@ C[n+]1ccn(CCCCC#N)c1/C=N/O CHEMBL436146 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 CHEMBL395909 CCOCCCn1cnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21 CHEMBL1626140 COc1ccc2c(c1)[nH]c1c(C)[n+](C)ccc12 CHEMBL44117 -C[C@H](CCC(=O)c1nnn[n-]1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O CHEMBL4105544 -C[C@H](CCC(=O)c1nnn[n-]1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4089154 +C[C@H](CCC(=O)c1nnn[n-]1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4105544 +C[C@H](CCC(=O)c1nnn[n-]1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4089154 Nc1[nH]c[n+](Cc2ccccc2)c2ncnc1-2 CHEMBL285767 C[n+]1cn(-c2ccc(C(=O)O)cc2)c2nc(N)nc([O-])c21 CHEMBL3086476 CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL2031394 Cc1c2no[n+]([O-])c2c(C)[n+]([O-])[n+]1[O-] CHEMBL1488131 CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C#N)c3nc-2c1O)C(=O)C(F)(F)F CHEMBL176540 +CC(C)[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1 CHEMBL5193973 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O CHEMBL3581774 CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21 CHEMBL1370471 CC[S+](CC)[c-]1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O CHEMBL3438477 [C-]#[N+][C@H]1C[C@H](OC(C)=O)[C@@H](O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 CHEMBL3647920 [O-][P@+]1(N(CCCl)CCCl)NC[C@@H](Cl)CO1 CHEMBL31565 [O-][P@+]1(N(CCCl)CCCl)NC[C@H](Cl)CO1 CHEMBL285401 -C[C@H]1C(/C=C/c2cccc[n+]2C)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 CHEMBL302971 +C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cccc[n+]3C)[C@H](C)[C@H]12 CHEMBL302971 [N-]=[N+]=NCC(F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 CHEMBL3265232 CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[te]c3cc(N(C)C)ccc23)cc1 CHEMBL491576 Cc1cc(N2CCCC2)nc(N)[n+]1OS(=O)(=O)[O-] CHEMBL51209 @@ -11948,6 +12661,7 @@ O=c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[s+]([O-])[nH]1 CHEMBL4450366 O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3n[s+]([O-])c4ccccc34)CC1)C(=O)C2 CHEMBL114236 N#CC(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425331 Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)(O)NCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O CHEMBL4069389 +[N-]=[N+]=NCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5075893 Cc1cc(-c2ccccc2Cl)n[n+](CCCC(=O)O)c1N CHEMBL83979 Cc1cc(C[C@H](NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O CHEMBL378614 CCOC(=O)CCCn1c(N=[N+]=[N-])nc2cc(OC)c(OC)cc2c1=O CHEMBL127390 @@ -11970,17 +12684,19 @@ Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 CHEMBL4647321 CC(=O)OC(C#N)CC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)CC(C#N)OC(C)=O CHEMBL1974934 [C-]#[N+]CCN(C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 CHEMBL3947992 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC/C(=C\C(=O)NCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 CHEMBL241798 +O=C(O)c1cc2c(cc1C(=O)Nc1ccccc1C(F)(F)F)=[O+]c1ccccc1-c1ccccc1[O+]=2 CHEMBL4961913 CSC(=N)N/N=C/c1ccc(-c2cn3cc(C)ccc3[n+]2C)cc1 CHEMBL317442 [O-][n+]1c2ccc(O)cc2[n+]([O-])c2cc(Cl)c(Cl)cc21 CHEMBL1288605 -CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091728 +CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091728 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCN=[N+]=[N-] CHEMBL4248336 +[O-][n+]1c(-c2ccc(-c3ccc(Cl)cc3)o2)nc2ccccn21 CHEMBL5189144 COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F CHEMBL199573 NC(=O)c1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] CHEMBL3392200 c1ccc(-c2cc3[nH]c4ccccc4[nH]c-3cc(-c3ccccc3)nn2)cc1 CHEMBL1986199 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-] CHEMBL2430629 Cc1n(C(c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc2[n+]1CC(=O)c1ccccc1 CHEMBL4650941 -[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@@H]32)C4)c2[nH]c3ccccc3c2CC1 CHEMBL509905 -[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(CC5/C=C\CCCCN5[C@@H]32)C4)c2[nH]c3ccccc3c2CC1 CHEMBL448901 +[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)c2[nH]c3ccccc3c2CC1 CHEMBL509905 +[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(CC5/C=C\CCCCN5[C@H]23)C4)c2[nH]c3ccccc3c2CC1 CHEMBL448901 c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N4CCOCC4)cc3)[s+]2)cc1 CHEMBL514092 C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 CHEMBL4302121 C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21 CHEMBL4300267 @@ -11992,6 +12708,7 @@ COc1cccc(N/C([S-])=C(/C(=O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1 CHEMBL1 COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3cc(C)c(C)cc32)cc1 CHEMBL3746096 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 CHEMBL3182008 CS(=O)(Cc1ccc(C(F)(F)Cl)nc1)=NC#N CHEMBL2288412 +Cc1cc2c3cccn3c3ccccc3[n+]2nc1C CHEMBL5175943 COC1=C(OC)C(=O)C(N=[N+]=[N-])=C(C)C1=O CHEMBL1812773 Cc1ccc([N+]2=NC(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2)cc1 CHEMBL1996044 C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-] CHEMBL1163852 @@ -12002,23 +12719,25 @@ O=C(O)CCCn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 CHEMBL3407739 CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O CHEMBL1229162 CCCCCCCC[n+]1c(-c2ccc(SC)cc2)cn2cccnc21 CHEMBL1649889 C[n+]1c2ccccc2c(N)c2ccccc21 CHEMBL169382 +CC(C)C1=NO[B-]2(c3ccccc3)Oc3ccccc3N12 CHEMBL5191151 Cn1c(=O)c(=O)n([O-])c2c(NCCc3ccccc3)ncnc21 CHEMBL1911877 -Cn1nc(N)nc1N=S(C)(C)=N CHEMBL1982720 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCC(O)CC3)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4293281 +Cn1nc(N)nc1N=S(C)(C)=N CHEMBL1982720 Cc1cccc2n1cc(COc1ccc(/C=N/NC(=N)N)cc1)[n+]2C CHEMBL103187 [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)n2ccnn2)CC1)C(N)=O CHEMBL4778420 CCCCCCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccc(C(C)(C)C)cc1 CHEMBL4300237 -N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1209887 +C#CCn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4875822 CN(C)c1cc[n+](/C(C([S-])=Nc2ccc(SC(F)F)cc2)=C(/O)c2ccccc2)cc1 CHEMBL1447100 +N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL1209887 CCOC(=O)c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL460342 O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(Br)cc3)nn2-c2ccccc2)cc1 CHEMBL273172 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccccc6Br)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4564361 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](Cc6ccccc6Br)c5)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL4545423 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](n5cc[n+](Cc6ccccc6Br)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4564361 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cc[n+](Cc6ccccc6Br)c5)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL4545423 Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2N=[N+]=[N-] CHEMBL1905410 Cc1c2cc[n+](CS(C)=O)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL1183531 -CCOc1ccc2c(c1)n1ncc(Cl)c1n[n+]2[O-] CHEMBL229846 CN(C)CCCNC(=O)COc1ccc2oc3c(NCCCN(C)C)c4ccccc4[n+](C)c3c2c1 CHEMBL4116989 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccccc5Br)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C CHEMBL4440940 +CCOc1ccc2c(c1)n1ncc(Cl)c1n[n+]2[O-] CHEMBL229846 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccccc5Br)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C CHEMBL4440940 Cc1cc(OCCC[n+]2c(C)cc(/C=C/c3cc4c5c(c3)CCCN5CCC4)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1 CHEMBL4634631 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2ccccc2C#N)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4115323 CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]1O CHEMBL126496 @@ -12026,6 +12745,7 @@ CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc4c(cc23)C(C)(C)CCN4C)s1 CHEMBL3 C=CCN=C([S-])/C(=C(/O)c1ccccc1Br)[n+]1ccccc1 CHEMBL1502682 COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1 CHEMBL4759496 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)cn2C CHEMBL233910 +CCCCNc1c(OC)ccc2cc3[n+](cc12)CCc1cc(OC)c(OC)cc1-3 CHEMBL5197989 CS(=O)(=NC#N)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1 CHEMBL4167184 COC(=O)Cn1cc[n+](CC(=O)c2ccccc2)c1 CHEMBL74377 N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2430628 @@ -12034,6 +12754,7 @@ CCCCCCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccccc1 CHEMBL4302300 CC(=O)N[C@H](COCCN=[N+]=[N-])C(=O)NCc1ccccc1 CHEMBL1091122 CC(=O)N[C@@H](COCCN=[N+]=[N-])C(=O)NCc1ccccc1 CHEMBL1093758 CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21 CHEMBL609606 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccccc3)CCCN21 CHEMBL4860890 CC(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(N3CCOCC3)c(N3CCOCC3)cc2[n+]1[O-] CHEMBL3752677 CCCN[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627227 CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 CHEMBL4302160 @@ -12062,9 +12783,9 @@ O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)[N-] CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2[n+]1[O-] CHEMBL209270 CCCCCCCC[n+]1c(-c2ccc([N+](=O)[O-])cc2)cn2cccnc21 CHEMBL1649878 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(C)(=O)=O)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4112024 +O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3[n+]2[O-])c([N+](=O)[O-])c1 CHEMBL2006671 COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 CHEMBL3126834 COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 CHEMBL3126658 -O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3[n+]2[O-])c([N+](=O)[O-])c1 CHEMBL2006671 CCCCNc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL4561639 Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCN=[N+]=[N-] CHEMBL3290857 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(F)c(F)c1 CHEMBL4798783 @@ -12073,12 +12794,12 @@ COC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL177363 c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088354 Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 CHEMBL429017 CC(=O)Nc1ccc(N=[N+]=[N-])cc1 CHEMBL3892504 -CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4109888 +CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4109888 Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCOCC3)c(O)c1-c1ccc(cc1O)CC2 CHEMBL4278141 COc1ccc(/C=C/[Se](=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1 CHEMBL4783411 COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12 CHEMBL1714971 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C CHEMBL3923225 COc1ccc2c(c1)c(Oc1ccccc1)c(C(N)=O)[s+]2[O-] CHEMBL143529 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C CHEMBL3923225 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C CHEMBL3917792 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C CHEMBL4109977 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C CHEMBL4107321 @@ -12098,8 +12819,9 @@ Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1)[n+]2C CHEMBL609679 COc1c(Br)cc(Br)c(CCN2C=[N+](C)CCC2)c1Br CHEMBL1915493 Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL4066049 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(OC)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640825 -CCCCCNC(=O)NCCCC/C=[O+]\CCOc1cccc2sc(NC(C)=O)nc12 CHEMBL4111532 +O=C(C[n+]1cn(NCc2ccco2)cn1)c1ccc(-c2ccccc2)cc1 CHEMBL4999636 [N-]=[N+]=Nc1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1 CHEMBL4463519 +CCCCCNC(=O)NCCCC/C=[O+]\CCOc1cccc2sc(NC(C)=O)nc12 CHEMBL4111532 CCOc1ccc(-[n+]2c(-c3ccc(OC)cc3)cn3c2CCCCC3)cc1 CHEMBL1450527 O=C(C[n+]1cn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc21)c1ccc(-c2ccccc2)cc1 CHEMBL4785674 COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL361165 @@ -12108,6 +12830,7 @@ CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCc4ccc([N+](=O)[O-])cc4)cc3)[C@ Cc1c(CN=[N+]=[N-])c(C)c(CN=[N+]=[N-])c(C)c1CN=[N+]=[N-] CHEMBL1987057 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3C)cc1)C2 CHEMBL4116932 CC(=O)Nc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1 CHEMBL1452039 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O CHEMBL5196935 COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1 CHEMBL4463118 C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 CHEMBL1215465 Nc1c2nc(Cl)n3c2nc[n+]1[C@@H]1S[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL4106294 @@ -12168,13 +12891,14 @@ Cn1cc[n+](CC(=O)c2cccc(C(F)(F)F)c2)c1 CHEMBL306330 CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(N=[N+]=[N-])cc2)C1c1ccccc1C(F)(F)F CHEMBL1993397 Cc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] CHEMBL301488 CCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C CHEMBL4302992 -[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3753743 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 CHEMBL2234903 +[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3753743 Cc1ccc(C#N)c(N)[n+]1[O-] CHEMBL3110055 CCOP(=O)(OCC)C(N(OC(C)c1cn(C)c[n+]1C)C(C)(C)C)C(C)(C)C CHEMBL4518892 CC1=CN2C(NC1=O)OC[C@H]1O[C@@H]2C[C@@H]1N=[N+]=[N-] CHEMBL1794993 Cc1cc2c(cc1C)[n+]([O-])c(-c1ccco1)c(C#N)[n+]2[O-] CHEMBL1209352 -CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1 CHEMBL1395742 Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 CHEMBL3813943 +CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1 CHEMBL1395742 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 CHEMBL4440581 CCN(CC)C(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL213455 CCN(CC)C(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1894341 @@ -12186,22 +12910,26 @@ CCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1852872 N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209417 CC(C)OC(=O)C(C(=O)c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425339 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL4756759 -c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 CHEMBL446445 +CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C CHEMBL1185569 CC(=O)N1N=C(c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)CC1c1ccc(C)cc1 CHEMBL4171106 +c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 CHEMBL446445 C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1 CHEMBL3086964 Cc1n[n+](CC(=O)c2ccccc2)c2sc(N)nn12 CHEMBL1973602 CC(=O)[C@@]12OC(C)(c3ccc(N=[N+]=[N-])cc3)O[C@@H]1CC1C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]12C CHEMBL417252 COc1nc(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c1[O-] CHEMBL1949867 -CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C CHEMBL1185569 [N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 CHEMBL4548374 COc1cc2c3c(cc[n+](C)c3c1OC)N(C)C=C2 CHEMBL50890 C=CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 CHEMBL1939854 -CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1)N1CCCC1 CHEMBL4110199 +CC(CCCCCCC[n+]1ccn(C)c1)Oc1ccc(C(=O)/C=C/c2ccco2)cc1 CHEMBL5191821 +CS(=O)(=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1)N1CCCC1 CHEMBL4110199 CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CCCO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-] CHEMBL2016843 Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1 CHEMBL1550877 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3C)[C@H]2SC1 CHEMBL439221 COc1nc(-c2c(Cl)cccc2Cl)cc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[n-]c12 CHEMBL3964746 C/C=C1\C(=O)[C@@H](OC(=O)C(C)CC)[C@@H]2[C@@H]1[C@H](C(C)C)C[C@@H](OC(=O)/C=C(\C)CC)C2(O)CN=[N+]=[N-] CHEMBL4797917 +CCOc1ccc([C@@]2(O)CN3C=CC=CC3=[N+]2c2ccccc2)cc1 CHEMBL4948867 +C[S@](=N)(=O)CC[C@H](N)C(=O)O CHEMBL3397516 +C[S@](=N)(=O)CC[C@@H](N)C(=O)O CHEMBL1552247 [N-]=[N+]=NCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CN=[N+]=[N-])C(=O)C2C31 CHEMBL1973230 COc1cccc2c1N(C(=O)CCn1c(C)[n+](CC(=O)c3ccc4ccccc4c3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4525609 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCN CHEMBL229498 @@ -12216,6 +12944,7 @@ COc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL210898 c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCCN1 CHEMBL181911 CCCCCCCCCCCCCCCC[N+]1=C(C)N(Cc2ccccc2)CC1 CHEMBL4301241 [O-][n+]1ccc2ccc3[nH]c4ccccc4c3c2c1 CHEMBL71858 +O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1CCN1CCCCC1 CHEMBL5000086 CC12CC3(C)CC(C)(C1)CC(N=[N+]=[N-])(C2)C3 CHEMBL1977755 CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL239534 c1cc[n+]2c(c1)-c1cccc[n+]1CC2 CHEMBL1599022 @@ -12233,6 +12962,7 @@ C[N+]1=C2CCCCCN2C(O)(c2ccccc2)C1 CHEMBL1301276 Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O CHEMBL34000 CN(C)c1cc[n+](CCCCCCCCCCCCn2cnc3c(N)ncnc32)cc1 CHEMBL3219755 COC(=O)c1c2cc[n+](CCNC(=O)N(C)N=O)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3290756 +Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5176436 Brc1ccc(C[n+]2ccn(Cc3ccccc3)c2)cc1 CHEMBL1229034 O=C1O[B-]2([NH2+][C@H]1Cc1ccccc1)C1CCCC2CCC1 CHEMBL522301 CCN(CC)C(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL456349 @@ -12252,9 +12982,10 @@ O=C(O)C12C3CCCC1C32c1ccccc1 CHEMBL1488174 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(Oc3ccc([N+](=O)[O-])cc3)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O CHEMBL436572 O=[N+]([O-])c1ccc(C[n+]2cn(Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 CHEMBL4116339 O=S(=O)(Nc1ccc([O-])cc1)c1ccc(-c2ccccc2)cc1 CHEMBL3360267 -COC(=O)c1ccc(N=[N+]=[N-])cc1OCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL427108 +COC(=O)c1ccc(N=[N+]=[N-])cc1OCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL427108 C[C@H](C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O CHEMBL1431947 CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O CHEMBL1229158 +Cc1ccc2c3c(ccc2c1)N(c1cccc(-c2noc(=S)[n-]2)c1)C(=O)CC(=O)N3 CHEMBL5183364 CN(C)c1cc[n+](CCOCCOCCOCCn2cnc3ccccc32)cc1 CHEMBL3219748 CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(Cl)cc2)c2ccccc21 CHEMBL73492 COc1ccc(C2(O)C[N+](c3ccc(C)cc3)=C3SCCCN32)c(F)c1 CHEMBL591870 @@ -12268,23 +12999,28 @@ C[n+]1ccn(/C=C/c2ccc(O)cc2)c1 CHEMBL76270 Cc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] CHEMBL229143 CCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 CHEMBL1852750 [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCC3 CHEMBL606855 -Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1 CHEMBL4762221 CS(=O)(=O)CC/[N+]([O-])=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 CHEMBL3526764 +Cc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(C)cc5)n4[B-]3(F)F)C(c3ccccc3)=C2Br)cc1 CHEMBL4762221 [N-]=[N+]=N[C@H]1[C@H]2[C@H](C(=O)O)[C@H]2[C@](N)(C(=O)O)[C@@H]1OCc1ccc(Cl)c(Cl)c1 CHEMBL3933829 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)(F)F)c2C1=O CHEMBL5196539 +Cc1c(C)[n+]([O-])c([C@@H](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4997653 COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C CHEMBL1740438 CC1CCN(c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])CC1 CHEMBL1389053 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc2ccccc2c1 CHEMBL4651016 CN(CCO)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[o+]2)cc1 CHEMBL4554863 COC(=O)CCn1c(=O)c(Cl)c(Cl)[s+]1[O-] CHEMBL573610 O=[N+]([O-])/C=[N+](\[O-])c1nccn1Cc1ccccc1 CHEMBL188691 -Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-] CHEMBL1649716 +Fc1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4857239 +Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1649716 +O[C@]1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1 CHEMBL4927906 COc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1O CHEMBL1277416 -CCCCCCCCCO[C@@H]1[C@@H](CN)O[C@H](OC[C@H](O)CN=[N+]=[N-])[C@H](N)[C@H]1OCCCCCCCCC CHEMBL3974681 +CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OC[C@H](O)CN=[N+]=[N-])O[C@H](CN)[C@H]1OCCCCCCCCC CHEMBL3974681 [C-]#[N+]c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1 CHEMBL3906085 Cc1c(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)no[n+]1[O-] CHEMBL1957517 [C-]#[N+]c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 CHEMBL3948616 CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL456773 C[n+]1c2ccccc2cc2[nH]c3cc(Cl)ccc3c21 CHEMBL190189 +Cc1c(C)[n+](CCC(C)C)c(-c2n(CCc3ccccc3)c(C)c(C)[n+]2CCC(C)C)n1CCc1ccccc1 CHEMBL5203100 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCC[N+](C)(C)C)cc3c21 CHEMBL4116435 CCc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1 CHEMBL1492769 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL174325 @@ -12303,17 +13039,17 @@ CCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338370 Cc1ccc([Se](=O)(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)n2)cc1 CHEMBL2229349 COc1ccc2cc3[n+](cc2c1NCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2 CHEMBL497495 COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1 CHEMBL3183386 -CCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4300691 CCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3884533 +CCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4300691 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[n+]2ccccc2)cc1 CHEMBL1626888 [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccccc3)ccc21 CHEMBL2181572 Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCN1CCCCC1)C(=O)C2=O CHEMBL4076238 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 CHEMBL2234903 CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CC2CN(C)C3)cn1 CHEMBL4290062 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc4c(c3)ncn4C)CC[C@H]12)c1csc(N)n1 CHEMBL431984 CCCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1 CHEMBL9900 CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1 CHEMBL2326908 CC(=O)c1c(CO[N+](=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL2001632 +CN(C)c1ccc(/C=C/c2cc(NCCCO)[n+](C)c3ccccc23)cc1 CHEMBL5199054 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2C(F)(F)F)c1O CHEMBL173815 N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(C3OCCO3)cc2[n+]1[O-] CHEMBL4076570 CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(C)ccc2[n+]1[O-] CHEMBL1807207 @@ -12330,6 +13066,7 @@ COC(=O)[C@H](c1ccc(N=[N+]=[N-])c([125I])c1)[C@H]1CCCCN1 CHEMBL2062934 C=CC[n+]1cn(CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)nc([O-])c21 CHEMBL3086311 CCCCCCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCCCCCC)c2)c1 CHEMBL4638985 CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[te+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1 CHEMBL346186 +Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(F)c(-n3ccnc3)cc2[n+]1[O-] CHEMBL4862334 CC(C)(C)/[N+]([O-])=C/CCCCCNC(=O)c1ccccc1 CHEMBL4449052 Cc1cn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(N=[N+]=[N-])C2O)c(=O)[nH]c1=O CHEMBL287874 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)sc1C CHEMBL4302252 @@ -12347,6 +13084,8 @@ C(=C/c1[nH]cnc2ncnc1-2)\c1ccco1 CHEMBL172448 O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-] CHEMBL1896348 O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Br)cc1 CHEMBL1413726 CC(=O)Nc1nc([O-])c2c(n1)n(CC(=O)O)c[n+]2C CHEMBL3086479 +C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3F)cc2=O)C(C)(C)C1 CHEMBL5092265 +C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3F)cc2=O)C(C)(C)C1 CHEMBL5077458 Cn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12 CHEMBL1968961 C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-] CHEMBL302293 CC(C(=O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1 CHEMBL431189 @@ -12355,7 +13094,7 @@ Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2occc(=O)c2c1 CHEMBL4645847 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CN2)c1C CHEMBL4107766 [S-]c1nnc(COc2ccc(Cl)cc2)n1CCCn1ccnc1 CHEMBL1270176 C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2 CHEMBL1385794 -COc1ccc(C(=O)[N-]c2c[n+](N3[C@@H](C)CCC[C@H]3C)no2)cc1 CHEMBL3989470 +COc1ccc(C(=O)[N-]c2c[n+](N3[C@H](C)CCC[C@@H]3C)no2)cc1 CHEMBL3989470 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1C CHEMBL3091934 Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL4740112 CCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1644453 @@ -12368,11 +13107,16 @@ CC(C)/[N+](CC(O)COc1cccc2ccccc12)=N/[O-] CHEMBL143513 COc1ccc2c(/C=C/[Se](=O)(=O)c3cc(OC)c(OC)c(OC)c3)cn(C)c2c1 CHEMBL4782647 CCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C CHEMBL4743169 CCCCCCCCCCCCCCCCn1cc[n+](-c2ccccc2)c1C CHEMBL4483398 +CCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc2c1 CHEMBL5221344 [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)n3ccnn3)CC2)cc1)C(N)=O CHEMBL4792406 CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2 CHEMBL4517575 CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21 CHEMBL339858 +Clc1ccc2c(c1)n1cccc1c1cccn[n+]12 CHEMBL5196304 +COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](C)cc3)ccc21 CHEMBL5221364 Cc1c2[nH]c3ccccc3c2cc[n+]1[O-] CHEMBL3401845 +COc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21 CHEMBL4878924 CCC(=O)[N-]S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1 CHEMBL1627112 +CCc1cc2c3cccn3c3cc(C)c(C)cc3[n+]2nc1CC CHEMBL5221262 Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)c1Br CHEMBL3989656 CO[C@H]1C2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 CHEMBL1088179 COC1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 CHEMBL505068 @@ -12383,13 +13127,14 @@ CNc1ccc2nc3ccccc3[n+](C)c2c1 CHEMBL1497838 CCn1c(=O)/c(=C2\Sc3cc(SC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4301543 O=[N+]([O-])c1cc2c(cc1-c1sc(Nc3ccccc3)n[n+]1-c1ccccc1)OCO2 CHEMBL260141 [N-]=[N+]=NCc1cccc(-c2ccccc2)c1 CHEMBL3233044 +Cc1ccc2c(sc(-c3ccc4c(c3)sc(-c3ccc(N(C)C)cc3)[n+]4C)[n+]2C)c1S(=O)(=O)[O-] CHEMBL5181217 O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc(O)c12 CHEMBL1641645 -CCCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL2079788 C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL3093848 +CCCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL2079788 CN1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1888154 CN1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL378034 O=c1cc2c3c4c(cc[n+]3CCC2)c2cc(O)ccc2n14 CHEMBL589071 -C[n+]1nn(Cc2ccccc2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4787619 +C[n+]1nn(Cc2ccccc2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4787619 CC(C)(C)N1C(=O)[N-]/[N+](=C(C(/c2ccccc2)=[N+]2/[N-]C(=O)N(C(C)(C)C)C2=O)\c2ccccc2)C1=O CHEMBL1969289 C[n+]1ccn(CCC[n+]2cccc(C(=O)c3ccccc3)c2)c1/C=N/O CHEMBL28126 COc1ccc2c(c1)[n+]([O-])c1c(=O)nc(-c3ccccc3)nc-1n2C CHEMBL225399 @@ -12398,8 +13143,8 @@ C[n+]1c(COc2ccc(/C=N/Nc3nccs3)cc2)cn2ccccc21 CHEMBL557814 CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O CHEMBL1229155 N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL523618 Cc1nc2ccccn2c1CSCCNc1n[s+]([O-])nc1N CHEMBL71256 -CC1(C)[N+]([O-])=c2ccc(C(=O)O)cc2=[N+]1[O-] CHEMBL4459705 CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 CHEMBL2029181 +CC1(C)[N+]([O-])=c2ccc(C(=O)O)cc2=[N+]1[O-] CHEMBL4459705 CC1=[N+]([O-])C2(N)CCc3nonc3C2(O)C1 CHEMBL1466581 C[n+]1ccn(CCc2ccc(NS(C)(=O)=O)cc2)c1 CHEMBL441102 CC/N=C(\NCC)N/N=C/c1ccc(-c2cn3cc(C)ccc3[n+]2C)cc1 CHEMBL421031 @@ -12418,12 +13163,14 @@ CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1CCO CHEMBL585479 CCCCCCCC[n+]1c(-c2ccc(F)cc2)cn2cccnc21 CHEMBL1649883 [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL610722 CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12 CHEMBL491431 -CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc(C)cc3)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2229354 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2)cc1 CHEMBL3230797 +CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc(C)cc3)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O CHEMBL2229354 +CCC(C)C(C(=O)O)n1c[n+]([O-])c(-c2ccccc2)c1-c1ccccc1 CHEMBL4911939 COc1cc2nc(-c3cccc(Cl)c3)nc(N=[N+]=[N-])c2cc1OC CHEMBL1933438 Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1 CHEMBL515353 CC[C@H](N=[N+]=[N-])[C@H](O)[C@]1(Br)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 CHEMBL391528 CC[C@@H](N=[N+]=[N-])[C@@H](O)[C@]1(Br)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 CHEMBL234403 +[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(C(F)(F)F)cn21 CHEMBL5172120 O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1C[C@@]34C[C@@H](N2)SC4=C[C@H]1O CHEMBL1087539 CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21 CHEMBL353115 [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)NC)cc3)C2=S)cc1C(F)(F)F CHEMBL3895477 @@ -12437,16 +13184,17 @@ CO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)I CHEMBL137575 CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)I CHEMBL136976 Nc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(N4CCOCC4)cc3)[se+]2)cc1 CHEMBL148671 FC1(F)COP2(=NP(Cl)(Cl)=NP3(=N2)NCCCN3CCCCN2CCCNP23=NP(Cl)(Cl)=NP2(=N3)OCC(F)(F)C(F)(F)CO2)OCC1(F)F CHEMBL2023245 +COc1cc2c(/C=C/C(=O)c3ccncc3)c(C)[nH]c2cc1N=[N+]=[N-] CHEMBL2032364 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CC(=O)[O-])cc3)[C@H]2SC1 CHEMBL358794 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CC(=O)O)cc3)[C@H]2SC1 CHEMBL4302090 CN1C=CS/C1=C\c1cc[n+](C)c2ccccc12 CHEMBL4440962 -COc1cc2c(/C=C/C(=O)c3ccncc3)c(C)[nH]c2cc1N=[N+]=[N-] CHEMBL2032364 Nc1cccc(OCc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1 CHEMBL2441697 COc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccc4ccccc4c3N2C)cc1C CHEMBL4581676 [N-]=[N+]=Nc1cccc(-c2cc(Cn3cnc(I)c3)cc3cccnc23)c1 CHEMBL419236 Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCN1CCc2nc[nH]c2C1 CHEMBL4650609 CC1CCC2(O)C3(C)CC4(O)OC2(C1NNC(=O)c1ccc(N=[N+]=[N-])cc1)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C CHEMBL76842 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C(F)(F)F)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640885 +CC(C)Cn1c[n+](CC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4858102 [O-]/[N+](=C\c1cn(-c2ccccc2)nn1)Cc1ccccc1 CHEMBL3260126 Cc1ccc2cc3[nH]c4ccccc4c3[n+](C)c2c1 CHEMBL363821 Oc1cccc(NCc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1 CHEMBL2441705 @@ -12455,6 +13203,7 @@ Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1 CHEMBL104502 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1Cc1ccccc1 CHEMBL1550914 N=S(=O)([O-])Cc1noc2ccccc12 CHEMBL1596271 CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCCN=[N+]=[N-] CHEMBL1095636 +Cc1ccc(Nc2c3ccccc3[n+](C)c3ccccc23)c(C)c1 CHEMBL4846768 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(Cl)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640839 COc1ccc(-c2c(Oc3cc(OC)c(OC)c(OC)c3)c3ccc(OC)cc3[s+]2[O-])cc1 CHEMBL4166723 O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F CHEMBL67046 @@ -12463,12 +13212,13 @@ CCOc1ccc(/N=C/c2c(-c3ccccc3)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])cc1 CHEMBL1169937 O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl CHEMBL1565785 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccccc1 CHEMBL3247009 CC(C)Cc1ccc(N)[n+](CCCC(=O)O)n1 CHEMBL83939 +Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)OC(C)(C)OC2=O)n1C CHEMBL4925596 Nc1nc2c(c(=O)[nH]1)[n+]1c(n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)SCCC1 CHEMBL230447 -CCCCC#C[I+]c1ccccc1 CHEMBL3350645 -CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273919 -CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307106 +CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273919 +CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307106 C[n+]1ccn(COCCCCCl)c1/C=N/O CHEMBL29281 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1 CHEMBL1893164 +Cn1cc[n+](CCCOc2ccc(C(=O)/C=C/c3ccco3)cc2)c1 CHEMBL5222930 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2 CHEMBL86863 COc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(OC)cc21)NCCCCCN3 CHEMBL2391675 CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](CC(C)C)c(C)c21 CHEMBL3415682 @@ -12482,10 +13232,10 @@ COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1 CHEMBL4573802 COc1ccc(C(=O)C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1 CHEMBL4117046 CC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12 CHEMBL592162 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1 CHEMBL2326535 -CS(=O)(=O)c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1 CHEMBL1345029 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(C)n(C)c4c3)CS[C@H]12)c1csc(N)n1 CHEMBL68392 +CS(=O)(=O)c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1 CHEMBL1345029 C[n+]1c(COc2ccc(/C=N/NC3=NCCCN3)cc2)cn2cc(C(F)(F)F)ccc21 CHEMBL321716 -CC(C)(C)OC(=O)N=S1O[C@H]2[C@@H]3OC(C)(C)O[C@]3(COS(N)(=O)=O)OC[C@H]2O1 CHEMBL27255 +CC(C)(C)OC(=O)N=S1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 CHEMBL27255 C[n+]1ccn(C(=O)N(c2ccccc2)c2ccccc2)c1 CHEMBL1454493 COc1cc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc(OC)c1OC CHEMBL4796577 COc1cc([Se](=O)(=O)/C=C/c2cn(C)c3ccccc23)cc(OC)c1OC CHEMBL4794576 @@ -12495,13 +13245,14 @@ O=C(CCCCCCOC(=O)c1cccc2c1no[n+]2[O-])NO CHEMBL3594331 C[n+]1cc2c(c3ccccc31)Nc1cc(OCCN3CCCC3)ccc1S2 CHEMBL4302983 C[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL69507 C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O CHEMBL376289 -COc1cc2cc(OC)c1OCCCCCCn1ccc3cc(ccc31)[C@@H](O)[C@H]2O CHEMBL399518 COc1cc2cc(OC)c1OCCCCCCn1ccc3cc(ccc31)[C@H](O)[C@H]2O CHEMBL248454 +COc1cc2cc(OC)c1OCCCCCCn1ccc3cc(ccc31)[C@@H](O)[C@H]2O CHEMBL399518 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](C)c4CO)C3)[C@H](C)[C@H]12 CHEMBL281295 O=C(c1cccc2c1ccc[n+]2[O-])N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 CHEMBL354945 [N-]=[N+]=Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 CHEMBL552889 COc1cc2nc(-c3cccc(C)c3)nc(N=[N+]=[N-])c2cc1OC CHEMBL1933441 [N-]=[N+]=NCc1ccccc1 CHEMBL3236190 +CCCn1c2c([n+](C(C)CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4858235 [O-]/N=N/c1ccc2ccccc2n1 CHEMBL2028282 CC1=CC(C)=[N+]2C1=C(c1ccc(OCc3cn(C4C5=C(OC4(C)C)c4ccccc4C(=O)C5=O)nn3)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL4061236 COCO/N=[N+](\[O-])N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 CHEMBL469291 @@ -12509,6 +13260,7 @@ c1ccc([B-]2(c3ccccc3)Oc3cccc4ccc[n+]2c34)cc1 CHEMBL2386002 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(N)=O)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4107034 CCn1c(=O)/c(=C/C=C2\SC3=C(CCc4ccccc43)N2C)s/c1=C\c1oc2ccc3ccccc3c2[n+]1CC CHEMBL286906 Nc1cccc(OCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)c1 CHEMBL2441711 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1 CHEMBL5091965 Cc1cc(C)c(-n2cc[n+](CC(=O)c3ccccc3)c2)c(C)c1 CHEMBL474614 COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c2)cc1 CHEMBL4457867 COc1ccc(C(=O)C[n+]2ccn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c2)cc1 CHEMBL4532627 @@ -12516,10 +13268,14 @@ CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@ COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCN=[N+]=[N-])OC[C@@H]2Cc2ccccc2)cc1 CHEMBL384748 CCOc1ccc2c(c1)C(/C(C(Cl)=C(Cl)Cl)=[N+](/[O-])OC(=O)c1ccccc1)=N2 CHEMBL1979822 C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c2ccccc21 CHEMBL2002060 +Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[S@@](=N)(=O)CC4)cc23)c1 CHEMBL4440619 +Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[S@](=N)(=O)CC4)cc23)c1 CHEMBL4471945 CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl CHEMBL1928725 CCN(CC)c1ccc2c(-c3ccc(NC(=S)NCCCNCCCCNCCCN)cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL538363 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1Cc1ccc(C#N)cc1 CHEMBL3964910 CN1Cc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccccc5C(F)(F)F)c4)s3)cnc2C1=O CHEMBL4536962 +C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F CHEMBL4756673 +C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F CHEMBL4282338 Cc1nc(C#Cc2cnc(-[n+]3ccc4cc[nH]cc3-4)nc2)cs1 CHEMBL4112781 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ncc(-n5cnnn5)cc4Cl)C[C@H]3CO2)c1C CHEMBL3933678 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ncc(-n5cnnn5)cc4Cl)C[C@@H]3CO2)c1C CHEMBL4106818 @@ -12533,6 +13289,7 @@ C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[nH]c3ccccc3c21 CHEMBL404523 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL395378 COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN=[N+]=[N-] CHEMBL2147813 O=P(=O)[O-] CHEMBL2106746 +CC(C)Nc1c2ccccc2[n+](C)c2ccccc12 CHEMBL4858786 [N-]=[N+]=NCCn1cnc2ncnc-2c1O CHEMBL279827 CCOc1ccc2c(c1)sc1[n+]2C(=O)C(CC)C(=O)N1CC1CC1 CHEMBL164128 C[n+]1c2ccccc2c(NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)c2oc3ccccc3c21 CHEMBL4116984 @@ -12546,7 +13303,7 @@ C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12 CHEMBL38 CCOC(=O)[C-]([N+]#N)[Si](C)(C)C CHEMBL1985586 CC[n+]1ccn(COCCS(=O)(=O)CC)c1/C=N/O CHEMBL283003 [N-]=[N+]=NCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N CHEMBL4542786 -C[C@]12CCC3C(C1CCC2=O)[C@H](Sc1ccc(N=[N+]=[N-])cc1)CC1=CC(=O)CC[C@@]13C CHEMBL98537 +C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N=[N+]=[N-])cc1)C1C2CC[C@]2(C)C(=O)CCC12 CHEMBL98537 C[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1c[nH]c2ccccc12 CHEMBL3742439 C[C@H](N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)C=[N+]=[N-] CHEMBL517969 O=[S+]1([O-])Nc2c(cc(Cl)c3ccc(Cl)nc23)-c2ccccc21 CHEMBL1434989 @@ -12555,8 +13312,9 @@ CCn1c2c([n+](C3CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4524625 CCn1c2[n+](c3cc4ccccc4cc31)C(C)CC2=C/C=C1\N(C)c2ccc3ccccc3c2C1(C)C CHEMBL24818 C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(NC(=O)CN=[N+]=[N-])cc1C2=O CHEMBL4570450 CCCC[n+]1ccn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 CHEMBL2408532 -CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](OCCN=[N+]=[N-])[C@H](O)CO CHEMBL61018 +CC(=O)N[C@H]1[C@H]([C@H](OCCN=[N+]=[N-])[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N CHEMBL61018 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4060692 +Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C CHEMBL5085542 O=C(c1ccco1)c1cnn2c1n[n+]([O-])c1ccc(-c3ccco3)cc12 CHEMBL1784315 Oc1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL487802 COc1cc2ccc1Oc1ccc(cc1)CCC1=C(C(=O)C=CC1=O)c1ccc(cc1O)CC2 CHEMBL4572248 @@ -12564,6 +13322,7 @@ CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCOc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C CHEMBL540434 [C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C CHEMBL2071359 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL377894 +Ic1ccc2c(c1)N(c1ccccc1)c1cc([N-]c3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2 CHEMBL1973049 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccc3ccccc3c1)c(C(F)(F)F)[n+]2[O-] CHEMBL2413966 [11C-]#[O+] CHEMBL2364719 [C-]#[O+] CHEMBL1231840 @@ -12572,12 +13331,12 @@ COc1cc(Nc2cccc[n+]2C)cc(OC)c1OC CHEMBL1300403 Cn1c2ccccc2c2cc(/C=C/Oc3ncccc3-c3cncnc3)c[n+]([O-])c21 CHEMBL3262307 CC[n+]1c(-c2ccccc2)c2cc(N/N=N/c3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21 CHEMBL2111043 CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N CHEMBL3357962 +Fc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4854498 CCOC(=O)C1=CN=S(=O)(c2ccc3oc4ccc(C(=O)O)cc4c(=O)c3c2)C=C1O CHEMBL3229235 CN1CCN(c2cc(/C=C/c3ccc(O)cc3)[n+](C)c3ccccc23)CC1 CHEMBL3425899 O=[N+]([O-])c1ccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4ccc([N+](=O)[O-])cc4)cn3)c3ccc(F)cc3F)c2)cc1 CHEMBL1852178 O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccc(C(=O)[O-])nc1 CHEMBL1744251 [O-][n+]1c2c([n+]([O-])c3cc(Cl)ccc31)CCCC2 CHEMBL1524408 -Ic1ccc2c(c1)N(c1ccccc1)c1cc([N-]c3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2 CHEMBL1973049 CCCC[n+]1c2ccccc2cc2[nH]c3ccccc3c21 CHEMBL495065 COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21 CHEMBL4550963 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OC)cc2)c(F)c1 CHEMBL128741 @@ -12605,6 +13364,7 @@ COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12 CHEMBL491770 [S-]c1nc2ccccc2c2cccc[n+]12 CHEMBL7243 C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2c1CCCC2 CHEMBL323962 [N-]=[N+]=NCCCCCCCCCCCCOCCCc1ccc[n+](Cc2ccccc2)c1 CHEMBL4789406 +Cc1c(C)[n+](O)c([C@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)n1C CHEMBL5000024 C[n+]1c2ccccc2cc2c(N)cccc21 CHEMBL171171 CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1ccccc1OC(C)=O CHEMBL387966 CC(C)(C)/N=C(\NC#N)Nc1ccc(N)[n+]([O-])c1 CHEMBL84889 @@ -12624,14 +13384,14 @@ CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4302962 O=C(/C(=C(/[S-])Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(OC(F)F)cc1 CHEMBL1480945 CCOc1ccc2c(c1)n1ncc(C(=O)Oc3cccs3)c1n[n+]2[O-] CHEMBL563025 -Cn1cnc2c(N)[n+](Cc3ccccc3)cnc21 CHEMBL233285 O=c1ccc2c3c(cc[n+]2Cc2c(F)cccc2F)c2ccccc2n13 CHEMBL3746262 +Cn1cnc2c(N)[n+](Cc3ccccc3)cnc21 CHEMBL233285 COC(=O)c1[nH]c(C(=O)OC)c(C)c2c3ccccc3nc1-2 CHEMBL56969 CCN(CCO)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C CHEMBL4300004 CS(=O)(=O)N1CCN(c2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)CC1 CHEMBL2153359 CCc1ccc(/C=C/c2c[nH]c3ccccc23)[n+](CC)c1 CHEMBL1387510 -C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105035 -C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105046 +C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105035 +C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105046 CCOCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C CHEMBL138707 CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2cc(F)ccc2[n+]1C CHEMBL4638600 C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21 CHEMBL419199 @@ -12641,7 +13401,9 @@ O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(Br)cc1 CHEMBL1374646 C[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4302593 CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1 CHEMBL4116471 N#Cc1c[n+]([O-])c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[n+]1[O-] CHEMBL141794 -CCNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1 CHEMBL4114253 +CCNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)cc1 CHEMBL4114253 +N=[S@@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1 CHEMBL5091710 +N=[S@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1 CHEMBL5093289 O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(-c2ccccc2)cc1 CHEMBL4651130 Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 CHEMBL369489 C[n+]1cc(-c2ccccc2)c(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 CHEMBL3559545 @@ -12667,6 +13429,7 @@ COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO CHEMBL175616 O=C(c1ccc(C[P+](c2ccco2)(c2ccco2)c2ccco2)cc1)c1ccc(C[P+](c2ccco2)(c2ccco2)c2ccco2)cc1 CHEMBL601069 Cc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C CHEMBL1470827 COC(=O)CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)c3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)cc2)on1 CHEMBL2170176 +CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1 CHEMBL5177715 Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1981328 COc1cccc2c1[n+]([O-])nc(N)[n+]2[O-] CHEMBL301391 CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1 CHEMBL522593 @@ -12677,8 +13440,8 @@ CCOC(=O)P(=O)(OCC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL324714 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(Cl)cccc45)cc3)cc2)cc1 CHEMBL3230753 Cc1nnc[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 CHEMBL1632542 C[n+]1cn([C@@H]2O[C@H](Cn3cc(OCP(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CHEMBL4216260 -Cc1c(-c2ccc([C+]3NCC(C)N3)cc2)oc(-c2ccc([C+]3NCC(C)N3)cc2)c1C CHEMBL3247943 CCN(CC)CCCNc1c2c([n+](C)c3ccccc13)-c1cc(OC)c(OC)cc1CC2 CHEMBL4117257 +Cc1c(-c2ccc([C+]3NCC(C)N3)cc2)oc(-c2ccc([C+]3NCC(C)N3)cc2)c1C CHEMBL3247943 Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O CHEMBL3144329 CC(C)N/[N+]([O-])=N/[O-] CHEMBL1627018 COc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2 CHEMBL2391822 @@ -12690,6 +13453,7 @@ COc1ccccc1COC(=O)Cc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL346352 Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1 CHEMBL175501 NC(=S)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL460048 CCOC(=O)COc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL4760145 +C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)Cc2cnc[nH]2)c2oc3ccccc3c21 CHEMBL5173036 CCCc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C CHEMBL318827 Cc1cn(C2CC(N=[N+]=[N-])C(/C=C/P(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL264196 [O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(NCC2CC2)C1 CHEMBL2104165 @@ -12698,8 +13462,10 @@ O=S1(=O)CCN(c2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)CC1 CHEMBL2153357 Cc1ccc(NC(=O)C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928567 O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774874 CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc4c(cc23)C(C)(C)CCN4C)s1 CHEMBL3342108 -c1ccc2c([C+](c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1 CHEMBL1253978 +c1ccc2c([C+](c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1 CHEMBL4848731 +CC(C)CCC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1 CHEMBL5221226 N#Cc1c(Cl)nc2ccccc2c1N=[N+]=[N-] CHEMBL1992365 +O=C(Nc1ccccc1)Nc1cc[n+]([O-])c(S(=O)(=O)c2ccccc2)c1 CHEMBL4919798 CCc1ccc2c(c1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]2[O-] CHEMBL239492 Cc1ccc(S(=O)(=O)N=S(C)(=O)Cc2sc(Cl)nc2C)cc1 CHEMBL2228997 CCOC(=O)c1cnc2cc3cccccc3n2c1=O CHEMBL1999211 @@ -12707,6 +13473,7 @@ O=C(CCCCCN1CCN(c2cccc[n+]2[O-])CC1)NC1CCCc2ccccc21 CHEMBL244792 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1 CHEMBL4646271 [N-]=[N+]=Nc1nc2cc(Br)ccc2nc1Cl CHEMBL4279734 COc1ccc2[nH]c3c(c(C)c4c(NCCCNCCCN)nccc4[n+]3C)c2c1 CHEMBL247296 +Cc1cc(/C=C/c2ccc(-c3ccc(N(C)C)cc3)o2)n2c1C=C1C=CC=[N+]1[B-]2(F)F CHEMBL5172024 CCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C CHEMBL1324634 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@@H](C)O)c2ccsc12 CHEMBL3640882 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)O)c2ccsc12 CHEMBL3640880 @@ -12722,7 +13489,7 @@ COc1ccc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1N=[N+]=[N-] CHEMBL478094 COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL178070 CCc1cc2c(cc1CC)C(=O)[C-](C#N)C2=O CHEMBL3251808 Cc1ccc(OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])Oc2ccccc2)cn1 CHEMBL561847 -C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCCN=[N+]=[N-] CHEMBL4290709 +C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCCN=[N+]=[N-] CHEMBL4290709 Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccc(-c4ccccc4)cc3)c2c1 CHEMBL4784458 O=[N+]([O-])c1ccc2c(c1NCCO)=NC1(CCCCC1)[N+]=2[O-] CHEMBL1408319 COc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1 CHEMBL585112 @@ -12735,16 +13502,19 @@ Cc1noc(-c2ccc(N3CC(CN=[N+]=[N-])OC3=O)cc2)n1 CHEMBL2402740 CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)N=[N+]=[N-])ccc2O1 CHEMBL276151 COC(=O)/C=C1/SC(/C(=C(/[O-])OC)[n+]2ccc3ccccc3c2)=NC1=O CHEMBL1991699 CC1(C)OC2C3OC(C)(C)O[C@]3(COS(=O)(=O)N=[N+]=[N-])OC[C@H]2O1 CHEMBL354165 -[N-]=[N+]=NCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12 CHEMBL4435118 +[N-]=[N+]=NCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21 CHEMBL4435118 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@H]3F)c2)nc1 CHEMBL3680902 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1 CHEMBL3680901 C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2ccccc21 CHEMBL317689 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(\CC(C)C)C(=O)O)c12 CHEMBL277384 [O-]c1c[n+](-c2ccc(-[n+]3cc([O-])on3)cc2)no1 CHEMBL1493247 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1nccs1 CHEMBL3895569 -C[n+]1c(/C=C/c2ccc(N)cc2)sc2ccccc21 CHEMBL1879229 -C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@H]21 CHEMBL3586411 -C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H]2CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]2(C)CC[C@H]1C CHEMBL1187336 +C[n+]1c(/C=C/c2ccc(N)cc2)sc2ccccc21 CHEMBL4855344 +C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12 CHEMBL3586411 +C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12 CHEMBL1187336 +[N-]=[N+]=NCc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[nH]2)c1 CHEMBL5222866 +CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@](=N)(=O)C(F)(F)F)cc1 CHEMBL3238303 +CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@@](=N)(=O)C(F)(F)F)cc1 CHEMBL3238302 COc1cc2c(cc1Br)-c1cc3c([O-])cc(=O)oc3cc1OC2(C)C CHEMBL3250377 COc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1 CHEMBL35087 COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCN=[N+]=[N-])nn2)[C@@H](C(=O)NO)C(C)C)cc1 CHEMBL2064550 @@ -12766,13 +13536,16 @@ C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] CHEMBL1163858 COc1ccc(-c2c(C#N)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1 CHEMBL1209282 CCOC(=O)c1cc2c([nH]c3ccccc32)c(C)[n+]1Cc1ccccc1 CHEMBL1165712 O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL3237590 +Cc1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4852966 C[n+]1cc2c(c3ccccc31)Nc1ccc(Cl)cc1S2 CHEMBL1278062 +C[n+]1c2ccccc2c(-n2cccc2)c2ccccc21 CHEMBL4859515 CN(C)Cc1cccc(CSCCNc2n[s+]([O-])nc2N)n1 CHEMBL9556 CC(=O)OC1OC[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O CHEMBL255766 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4c(F)cccc4[N+](=O)[O-])cc3)c(=O)oc12 CHEMBL2206118 +CCCC(=O)Nc1c(OC)ccc2cc3[n+](cc12)CCc1cc(OC)c(OC)cc1-3 CHEMBL5198185 CCCCCC[Se](=O)(=O)CC(C)=O CHEMBL152376 -O=C(CC1C=NN2c3cc(Cl)ccc3[N+]([O-])=NC12)Oc1ccccc1Cl CHEMBL153252 CCOc1ccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1 CHEMBL1529441 +O=C(CC1C=NN2c3cc(Cl)ccc3[N+]([O-])=NC12)Oc1ccccc1Cl CHEMBL153252 CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL555353 CCN(CC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1 CHEMBL1778457 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1814020 @@ -12781,6 +13554,7 @@ NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-] CHEMBL1535340 COc1ccc(C[N+]2=C3c4ccccc4-c4ccccc4N3CC2)cc1 CHEMBL191317 Fc1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)cc1 CHEMBL598596 [N-]=[N+]=NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1 CHEMBL81814 +C[n+]1cccc2c(=O)[nH]ccc21 CHEMBL5220247 N#Cc1c(N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL299399 CCCCCCCCCCCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](C)=O)CC1 CHEMBL1905230 CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1852748 @@ -12795,16 +13569,17 @@ N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cc[n+]([O-])cc3)cc2C2=CCCCC2)n1 CHEMBL1172345 CCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1 CHEMBL1929108 CCc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1 CHEMBL1578440 [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccccn3)ccc21 CHEMBL2348442 +CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(N)ccc2[n+]1[O-] CHEMBL77935 [C-]#[N+]C1=C(C)N=C(C)C(C#N)C1c1cc2c(N)nccc2o1 CHEMBL3680042 CC(C)CN1C(=O)CC(=O)[n+]2c1sc1ccccc12 CHEMBL350395 CC(=O)Nc1cc(/C=C/c2cccc3ccccc23)cc[n+]1C CHEMBL354158 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccc(Cl)cc3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL563367 CS(=O)(Cc1cnc(Cl)s1)=NC#N CHEMBL2229003 C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c([O-])c3C(=O)N12 CHEMBL4783689 +CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL5194065 O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)c1 CHEMBL1714986 CC(OCn1cc[n+](C)c1/C=N/O)C(C)(C)[N+](=O)[O-] CHEMBL28927 Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1C1CCCCC1 CHEMBL2386444 -CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)O)c(N)ccc2[n+]1[O-] CHEMBL77935 Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c(-c2ccccc2)c[n+]1[O-] CHEMBL1490486 [O-][n+]1nc2c(F)cnn2c2cc(Cl)ccc21 CHEMBL1276046 C[n+]1ccn(COCC[Si](C)(C)C)c1/C=N/O CHEMBL281426 @@ -12813,6 +13588,7 @@ COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1 CHEMBL4747308 Cc1c(C(=O)NCc2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1253949 CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O CHEMBL2089385 CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL3091937 +O=S(=O)(NC1C2CCC(C2)C1CO)c1cccc2c1N=S=N2 CHEMBL4911136 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1 CHEMBL3327327 Cn1cnc(-c2cnn3c2n[n+]([O-])c2ccc(OCc4ccccc4)cc23)n1 CHEMBL2348545 Cc1ccc([S+](N)([O-])=NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CHEMBL1627182 @@ -12824,7 +13600,7 @@ C#Cc1ccc2c(c1)C(=O)C1=C2Nc2ccccc2SC1c1cc(O)cc(N=[N+]=[N-])c1 CHEMBL4548612 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1 CHEMBL202882 C=CC[n+]1c(C)csc1Nc1cccc(Br)c1 CHEMBL1406520 COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2 CHEMBL1771556 -[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@H]12 CHEMBL1741961 +[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@@H]21 CHEMBL1741961 [N-]=[N+]=NCC1OC(n2cnc3c(N)ncnc32)C2OC12 CHEMBL1990887 Cc1ccc(S(=O)(=Nc2ccn[nH]2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 CHEMBL4643062 O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3n2)cc1 CHEMBL1288282 @@ -12839,6 +13615,7 @@ CC(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 CHEMBL1971506 CC1=CC(C)=[N+]2C1=C(CCc1cc(=O)n3c(c1C1CC1)SCC3C(=O)Nc1cccc(C)c1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL3793712 [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL258722 [N-]=[N+]=N[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL406942 +O=S(=O)(N[C@H]1CCCc2ccccc21)c1cccc2c1N=S=N2 CHEMBL5010870 COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc(OC)c1OC CHEMBL2435024 CCOC(=O)C[n+]1ccc2c([nH]c3ccccc32)c1C CHEMBL1465215 C[n+]1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])cc1 CHEMBL3112750 @@ -12864,12 +13641,12 @@ CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C2CC2)cc1 CHEMBL1944962 Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1 CHEMBL4538088 COCO[C@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccccc1 CHEMBL1933697 COCO[C@@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccccc1 CHEMBL1933688 -C[C@]12CC[C@H]3[C@@H](CCC4=C(N=[N+]=[N-])[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O CHEMBL3753311 +C[C@]12CC[C@H](O)C(N=[N+]=[N-])=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12 CHEMBL3753311 O=C(C[n+]1ccn(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c1)c1ccc(Br)cc1 CHEMBL4762744 Cn1c2c(c(=O)n(C)c1=O)/C=N\c1c(c(=O)n(C)c(=O)n1C)/C=N\2 CHEMBL1977720 NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc([O-])c([O-])nc12 CHEMBL1257130 Cc1ccccc1C(=O)Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1 CHEMBL1503108 -CC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](CN=[N+]=[N-])c2ccc3c(c2)OCO3)O1 CHEMBL574969 +CC1(C)O[C@@H]([C@H](OC(=O)c2ccccc2)[C@@H](CN=[N+]=[N-])c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1 CHEMBL574969 Cc1c(-c2ccc(Br)cc2)[n+]([O-])c2c([n+]1[O-])CCCC2 CHEMBL1388361 [N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OC(=O)c1ccccc1 CHEMBL156316 CC(=O)Nc1ccc(Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 CHEMBL259158 @@ -12890,8 +13667,8 @@ CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N/OCCCc1ccccc1)C(=O)NC13CC4CC(CC(C4)C1)C3)c(C)[n+]2[O-] CHEMBL1979009 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](C)c(F)c2)n2c1CCC2 CHEMBL47752 [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F CHEMBL3977051 -Cc1cc(-c2c(C)[n+]([O-])c(C)c(C)[n+]2[O-])ccc1F CHEMBL1380088 CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1 CHEMBL13487 +Cc1cc(-c2c(C)[n+]([O-])c(C)c(C)[n+]2[O-])ccc1F CHEMBL1380088 CCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1851702 CCOC(=O)c1ccc(-n2nnc(C(N)=O)c2[O-])cc1 CHEMBL2079838 COc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] CHEMBL3392195 @@ -12905,7 +13682,7 @@ BP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])OP(=O)(O)C(F)P(=O CC(=O)Nc1n[n+]([O-])c2cc(C)ccc2[n+]1[O-] CHEMBL1967861 CC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-] CHEMBL606852 CCCC(=O)Nc1cccc(NC(=O)c2ccccc2N=[N+]=[N-])c1 CHEMBL4226195 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3CC(C)(C)CC4=CC[C@H]1[C@@H]2[C@@H]43 CHEMBL169900 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@H]4C(=CC[C@@H]31)CC(C)(C)C[C@@H]4C[C@@H]2C CHEMBL169900 CCCCN(CCCC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL390553 [N-]=[N+]=NCC1Cc2cc(C=O)ccc2O1 CHEMBL574330 CCOC1(OCC)C2c3ccccc3C([n+]3ccn(Cc4ccccc4)c32)C1(C)C CHEMBL51549 @@ -12939,16 +13716,18 @@ COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 CHEMBL1090171 O=C([O-])C1=C(CO)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 CHEMBL342334 COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccccc2)cc1 CHEMBL4586447 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl CHEMBL3659114 -[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl CHEMBL3659138 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl CHEMBL3659115 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl CHEMBL3639579 +[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl CHEMBL3659138 O=C(O)CNC(=O)C(/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1 CHEMBL324458 +CC(=O)N1CC2CC(C1)N2c1ccc2c(c1)CCN(S(=O)(=O)N(C)Cc1c(F)cccc1Cl)C2 CHEMBL4858696 Cn1cc([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL300107 O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCCNc1c2c(nc3ccccc13)CCCC2 CHEMBL260964 CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1[N+](=O)[O-] CHEMBL3823592 O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccco1 CHEMBL4116074 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL357896 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc(C#N)cc2C#N)CC1 CHEMBL2023093 +CCOC(=O)Cn1nc[n+]2nc(C)c(CC)c([O-])c12 CHEMBL4924418 CCCC[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL1163940 CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC CHEMBL4299988 COc1ccc2[nH]c3ccc4cc[n+](CCN5CCCCC5)cc4c3c2c1 CHEMBL28169 @@ -12956,9 +13735,9 @@ O=c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n(-c2ccccc2)c(=O)n1-c1ccccc1 CHEMBL199681 Nc1cc[n+](CCCCCCCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL119007 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccccc3)Oc3ccncc3)O2)c(=O)[nH]c1=O CHEMBL4468589 Cn1cc[n+](C(Cn2cnc3ccccc3c2=O)c2cc3cc(Br)ccc3o2)c1 CHEMBL4517237 -[O-]/[N+](=C\c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)Cc1ccccc1 CHEMBL3260133 -CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C4)nc3c2)n1 CHEMBL240081 CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@H](OC(=O)NCC[N+](C)(C)C)C4)nc3c2)n1 CHEMBL241158 +CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C4)nc3c2)n1 CHEMBL240081 +[O-]/[N+](=C\c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)Cc1ccccc1 CHEMBL3260133 C[n+]1ccc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccc(N)cc45)cc3)c2)cc1 CHEMBL2385829 N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL1208867 NC(=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O CHEMBL194884 @@ -12966,9 +13745,9 @@ Cc1ccc(-c2cn3ccccc3[n+]2CC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-] CHEMBL577886 O=[N+]([O-])c1ccc(-c2cn3cccnc3[n+]2C2CCCCCCCCCCC2)cc1 CHEMBL1649880 Cn1cc[n+](COC/C=C/C(C)(C)C)c1/C=N/O CHEMBL147121 C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(N=[N+]=[N-])c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2 CHEMBL98881 -Clc1ccc(Cl)c2c1[I+]c1ccccc1-2 CHEMBL4299782 COc1cc(C(=O)NC(c2nc(C(=O)Nc3ccccc3C(=O)c3ccc(N=[N+]=[N-])cc3)cs2)C(C)C)cc(OC)c1OC CHEMBL4062086 COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCCC3)cc1 CHEMBL1381352 +CCCCCCCCn1c2c([n+](C3CCC4(CCCCC4)CC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4853055 COC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 CHEMBL97741 Nc1nc(-c2cccc(-c3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O CHEMBL1627105 CN1/C(=C/C=C/C2=[N+](CCCc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 CHEMBL3409539 @@ -12980,7 +13759,6 @@ O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 CHEMBL4757521 CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091948 O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2cc(F)ccc2[n+]1[O-] CHEMBL1774876 COc1cccc(CCNc2c(C#N)c3n(c4ccccc4[n+]3C)c3ncccc23)c1 CHEMBL1985347 -COc1ccc([N+](=O)[O-])cc1[I+]c1cc([N+](=O)[O-])ccc1OC CHEMBL1984983 CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(C)ccc21 CHEMBL193706 COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(OC)c(cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 CHEMBL2005418 CC(C)(C)c1cc(-c2ccc(C(=S)N3CCCCC3)s2)cc(C(C)(C)C)[s+]1 CHEMBL2087771 @@ -12991,6 +13769,7 @@ Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1C CHEMBL1460438 C[n+]1ccn(COCCC[N+](=O)[O-])c1/C=N/O CHEMBL28887 [N-]=[N+]=CC(=O)OC1Cc2ccccc2C1 CHEMBL1991205 CC1(C)N(O)C(c2ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL495253 +O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 CHEMBL1083548 C[n+]1c(-c2ccc(/C=N/NC3=NCCN3)cc2)cn2ccccc21 CHEMBL102458 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL385600 O=C(C[n+]1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1 CHEMBL4548924 @@ -13030,16 +13809,17 @@ C=CCn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12 CHEMBL1977344 c1ccc([B-]2(c3ccccc3)OCc3cccc[n+]32)cc1 CHEMBL2386001 O=C1/C(=C/c2cc[n+]([O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 CHEMBL513068 COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C(F)(F)F)ccc3[n+]2[O-])cc1 CHEMBL454152 -O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 CHEMBL1083548 O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NCCc1ccccc1 CHEMBL1468734 CN(C(=O)c1ccccc1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL261633 CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1 CHEMBL4440659 OCC[NH2+][B-]12CC3CC(CC(C3)C1)C2 CHEMBL1169447 CCOc1ccccc1OCCn1c[n+](Cc2cccc(OC)c2)c2ccccc21 CHEMBL3819672 CNc1ccn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n1 CHEMBL303809 -CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)cc1)[n+]1ccc(OC)cc1 CHEMBL2435019 O=C(CSP(=NP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccccc1 CHEMBL2270450 +CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)cc1)[n+]1ccc(OC)cc1 CHEMBL2435019 +c1cncc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4870554 c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088224 +FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4877623 CCN(CC)c1ccc2c(C)cc(Nc3ccccc3)[o+]c2c1 CHEMBL601805 Cc1cc(N(C)C)cc(C)[n+]1OC(=O)N(c1ccccc1)c1ccccc1 CHEMBL582476 [N-]=[N+]=N[C@@H]1C(n2cc(Cl)c(=O)[nH]c2=O)[Se][C@H](CO)[C@H]1O CHEMBL3298118 @@ -13055,13 +13835,14 @@ C#[N+][O-] CHEMBL185198 CC1=CC(C)(C)[N+](C)=CN1c1ccccc1 CHEMBL1499471 O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccccc1 CHEMBL1499021 CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL3359177 +Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2ccc(F)cc2)c1N CHEMBL5001898 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O CHEMBL141872 COc1ccc(-c2c(C)nc3c(N4CC[C@@H](N=[N+]=[N-])C4)cc(C)nn23)cc1OC CHEMBL4643224 Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 CHEMBL179455 [N-]=[N+]=NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 CHEMBL331225 CCn1c(=O)/c(=C/C=C2\Sc3c(F)cccc3N2C)s/c1=C\c1sc2ccccc2[n+]1C CHEMBL4637803 -[S-]c1n[n+](C23CC4CC(CC(C4)C2)C3)nn1-c1ccccc1 CHEMBL601254 CN(C)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)c2c1 CHEMBL2385832 +[S-]c1n[n+](C23CC4CC(CC(C4)C2)C3)nn1-c1ccccc1 CHEMBL601254 C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4[C@H]3CCNC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O CHEMBL408277 CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]([N-]C(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)cc1 CHEMBL3142521 CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1 CHEMBL2031377 @@ -13074,7 +13855,7 @@ Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccn1 CHEMBL4650607 C/N=C(\S)Nc1ccc(Cl)c(N=[N+]=[N-])c1 CHEMBL313757 CC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1774798 Cc1ccc2c(c1)n1ncc(Br)c1n[n+]2[O-] CHEMBL229848 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](n5cc[n+](Cc6ccccc6Br)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4449285 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](Cc6ccccc6Br)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4449285 CC1[N+](C)=CC=[N+]1C CHEMBL538103 COc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2 CHEMBL258490 c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1087968 @@ -13085,6 +13866,7 @@ C[n+]1ccn(CCS(C)(=O)=O)c1/C=N/O CHEMBL285100 COC(=O)C1=C(Cn2cc[n+](C)c2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl CHEMBL4117249 C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc2c(N)ncnn12 CHEMBL4112666 CCCCOc1ccc(NC(=O)[N-]c2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1 CHEMBL2152841 +CCC(C)[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O CHEMBL4857216 COC(=O)[C@H](Cc1ccccc1)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL52140 CN(C)c1cc[n+](CCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1 CHEMBL3219750 CC[n+]1c(C=CN(C)C)sc2ccccc21 CHEMBL579347 @@ -13092,6 +13874,7 @@ C=CCn1c2ccccc2c2c1cc1ccccc1[n+]2C CHEMBL491340 COc1cc(OC)cc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)c1 CHEMBL3236748 CCn1c2ccccc2c2cc[n+](C)cc21 CHEMBL1097826 c1ccn2c(N3CCCC3)[n+]3c4ccccc4n4c(N5CCCC5)[n+]5ccccc5c4c3c2c1 CHEMBL2008359 +COc1ccc(-c2sc([S-])n[n+]2C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1[N+](=O)[O-] CHEMBL2234908 CCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 CHEMBL1813533 CN1CCN(C(=O)c2cccc3c(NCCN=[N+]=[N-])c4ccccc4nc23)CC1 CHEMBL568364 Nc1nc2[nH]cnc2c(=O)[n-]1 CHEMBL2028459 @@ -13100,6 +13883,7 @@ N#[N+]c1cc[n+]([O-])cc1 CHEMBL303214 C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N(N=C(N)N)C(C)(C)C)cc3)cc2)cc1 CHEMBL356690 Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCC(c1ccccc1)c1ccccc1)c(C)[n+]2[O-] CHEMBL1254388 CCOC(=O)C(C)SP(=NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2270446 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Cl)cc2Cl)C2C(=O)NC(=O)NC2=O)n1CCO CHEMBL4981729 N#Cc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1 CHEMBL4758540 CCOc1ccc2c([O-])c(C#N)c(=O)oc2c1 CHEMBL3251826 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCC(C)S(=O)(=O)c3ccccc3)OCC(C)S(=O)(=O)c3ccccc3)O2)c(=O)[nH]c1=O CHEMBL3343583 @@ -13107,18 +13891,18 @@ O=C([O-])CNP([O-])(=S)c1ccccc1 CHEMBL4745433 Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)[N-][N+](C)(C)C)O2 CHEMBL97136 COc1ccc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC CHEMBL4575512 [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1 CHEMBL222837 +Cc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5cc(Cl)ccc5oc4=O)nc3s2)cc1 CHEMBL2297923 CC(=O)Nc1cc[n+](C(C)C(=O)c2ccccc2)cc1 CHEMBL1464258 CCOc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12 CHEMBL244981 -Cc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5cc(Cl)ccc5oc4=O)nc3s2)cc1 CHEMBL2297923 CC(C)c1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1C CHEMBL139807 CC(C)c1ccc2c(c1)c1c3c([n+](C)ccn32)CCC1 CHEMBL576194 Cn1c(CC(=O)[O-])c[n+](C)c1N CHEMBL442935 -N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1 CHEMBL4647621 Cc1ccc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)sc2c1 CHEMBL3706692 +N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1 CHEMBL4647621 CC(=O)OC/C=C1\CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](N=[N+]=[N-])C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C CHEMBL1917180 CCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 CHEMBL1813538 CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)c1 CHEMBL4797667 -C[n+]1nn(Cc2ccc(F)cc2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4741950 +C[n+]1nn(Cc2ccc(F)cc2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4741950 CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1nn[n-]n1 CHEMBL357604 Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928569 CN(C)C(=O)Oc1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL1084784 @@ -13139,14 +13923,16 @@ CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@@H]12)c1cs CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1 CHEMBL3183968 CC(C)C(Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O CHEMBL1972205 O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc([N+](=O)[O-])cc1 CHEMBL3291142 +COc1cc(N(C)CCN(C)C)c(NC(=O)CN=[N+]=[N-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 CHEMBL4856002 CCCCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 CHEMBL1971457 [N-]=[N+]=NC[C@H]1OC(n2ccc(=O)[nH]c2=O)C[C@H]1O CHEMBL348643 Nc1ccccc1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL4096953 [N-]=[N+]=NCCOCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 CHEMBL4280104 +CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1N=[N+]=[N-] CHEMBL5199024 CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(C)cc1 CHEMBL550861 CCOC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1994543 -C[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1 CHEMBL1668729 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4nc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL3230819 +C[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1 CHEMBL1668729 O=C1c2ccccc2-[n+]2cc3c(cc21)[nH]c1ccccc13 CHEMBL211632 [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCC(C)C)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 CHEMBL3632750 C[n+]1c2ccccc2cc2[n-]c3cc(Cl)c([N+](=O)[O-])cc3c21 CHEMBL609686 @@ -13155,7 +13941,8 @@ N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL1209889 Cn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1 CHEMBL74384 CCCCC1=C([O-])C2N=CC=CC2=[N+](c2ccccn2)C1=O CHEMBL1350798 Fc1c(F)c(F)c(-n2c[n+]3c(n2)CCC3)c(F)c1F CHEMBL1214299 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3CC(C)(C)C=C4CC[C@H]1[C@@H]2[C@@H]43 CHEMBL169445 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@H]4C(=CC(C)(C)C[C@@H]4C[C@@H]2C)CC[C@@H]31 CHEMBL169445 +Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2cc3c4c(c2O)CCCN4CCC3)cc1 CHEMBL4846979 C[n+]1c2ccccc2c(Nc2ccc(Cl)cc2)c2oc3ccccc3c21 CHEMBL4117363 [C-]#[N+]c1ccc(/C=C/c2ccc(Cl)c(Cl)c2)cc1 CHEMBL4778243 CCNC(=N)N/N=C/c1ccc(-c2cn3cc(C)ccc3[n+]2C)cc1 CHEMBL102934 @@ -13166,7 +13953,7 @@ CCOc1ccc(N2C(=O)C[N+]([O-])=Cc3[nH]c4ccccc4c32)cc1 CHEMBL1377841 COc1cccc(/C=N/[N-]C(N)=S)c1[O-] CHEMBL2373113 CCCC(C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1 CHEMBL569142 CCCC(C(=O)c1ccc(N=[N+]=[N-])c(I)c1)N1CCCC1 CHEMBL558086 -C[C@H]1CCC[C@@H](C)N1[n+]1[cH-]c(=N)on1 CHEMBL2104246 +C[C@@H]1CCC[C@H](C)N1[n+]1cc([NH-])on1 CHEMBL2104246 CCCCNc1c(OC)ccc2c(Cc3ccccc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4117519 CC(C)=CCOC(=O)C(C)=[N+]=[N-] CHEMBL1964330 CCCCCCCCC[n+]1ccn(CCCCCCCCCCn2cc[n+](CCCCCCCCC)c2)c1 CHEMBL4637922 @@ -13177,13 +13964,13 @@ c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCC2(CCN1)OCCO2 CHEMBL2391691 Cc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C CHEMBL83263 Cc1cc2c([n-]c3ccccc32)c2[n+]1C(C)NCC2 CHEMBL555046 Cc1cc2c([nH]c3ccccc32)c2[n+]1C(C)NCC2 CHEMBL540235 -Cc1cccc2c1-c1ccccc1[I+]2 CHEMBL4300495 [N-]=[N+]=NCC/C=C\C1NS(=O)(=O)OCC1O CHEMBL1867768 O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL307107 CN(C)/C=N/C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL74284 [N-]=[N+]=Nc1ccccc1Oc1ccccc1 CHEMBL1974616 CCc1cc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)cc1 CHEMBL1532175 CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCCCC4)c4ccccc4[n+]3C)ccc21 CHEMBL3425907 +CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCS2)[C@@H]1O)Oc1ccccc1 CHEMBL5180739 Cc1cccc(C)c1NC(=O)CN=[N+]=[N-] CHEMBL3236187 [O-]/[N+](=C\c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)Cc1ccccc1 CHEMBL3260132 Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2cc(C)cc(C)c2)cc1 CHEMBL1895000 @@ -13193,9 +13980,12 @@ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(N=[N+]=[N-])[C@@H]1O CHEMBL370979 CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(C)CCC1=O CHEMBL1868210 CC(=O)OCCCc1ccc2c(c1)N(C)c1cc(CCCOC(C)=O)cc3c1c-2[n+](C)c1ccccc31 CHEMBL224908 COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)[s+]2[O-] CHEMBL143702 +COc1ccc(NC(=O)COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3c2N=S=N3)cc1 CHEMBL4979724 Cc1ccc(S(=O)(=O)N[C@H](CN=[N+]=[N-])C(C)C)cc1 CHEMBL454465 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(OC)cc3)CCCN21 CHEMBL4851933 c1ccc(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4ccccc4)c4ccccc43)c3ccccc23)cc1 CHEMBL119331 CC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2/N=C/c2c([O-])on[n+]2-c2ccccc2)cc1 CHEMBL2041496 +O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 CHEMBL2234902 c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12 CHEMBL1088377 CSc1cn2c([n+]1C)CCC2 CHEMBL1587938 O=C(OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1)C3)c1ccccc1 CHEMBL445072 @@ -13209,6 +13999,7 @@ CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)C=Cc2ccccc21 CHEMBL4300705 Cc1ccccc1N=C([S-])/C(=C(\O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1 CHEMBL1366702 [N-]=[N+]=Nc1cccc(-c2ccc(/C=C3/C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C(F)(F)F)o2)c1 CHEMBL4589116 CC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21 CHEMBL1486201 +C[C@H](CCC(=O)NCCCOc1ccc([B-](F)(F)F)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL5202425 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1 CHEMBL370967 C[n+]1ccn(CCc2ccc(O)cc2)c1 CHEMBL74618 CCOC(=O)CCCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL404314 @@ -13228,12 +14019,14 @@ Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(Nc3cccc[n+]3C)C2SC1 CHEMBL357599 COc1cc2cc3c(=O)[nH]c(=O)c-3cc3cc(OC)c(OC)c(OC)c3c2cc1OC CHEMBL3099444 CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CC(C)C)CCC1=O CHEMBL1551076 COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)cc1 CHEMBL4548365 +CC1(C)C[C@@H]1NC(=O)c1ccc2c(c1)N=S=N2 CHEMBL5001456 +CC1(C)OC2=C(CC1CN=[N+]=[N-])C(=O)C(=O)c1ccccc12 CHEMBL5197523 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(O)(c3ccccc3)CC1)=N2 CHEMBL536246 CC(=O)N1CC[N+](C)(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 CHEMBL1971471 CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL2415079 [C-]#[N+]c1ccccc1CN1C(=O)N(c2cnn(Cc3c(C)noc3C)c2)C(=O)C1(C)C CHEMBL3935390 -C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 CHEMBL3702511 -C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 CHEMBL3702536 +C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 CHEMBL3702511 +C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 CHEMBL3702536 Cc1c[n+](C)ccc1CC1C([N+](=O)[O-])=C[N-]c2ncnn21 CHEMBL1706442 CCC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)C[N+](C)(C)C)cc1 CHEMBL167363 COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CN=[N+]=[N-] CHEMBL2147814 @@ -13242,7 +14035,7 @@ C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc O=C(/C=C(\[O-])c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL69343 CCc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL174708 Cc1c(C(=O)CN(C)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828389 -C[C@H](CC[S+](=N)([O-])c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C CHEMBL1627206 +C[C@H](CC[S+](=N)([O-])c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C CHEMBL1627206 COc1ccc(-[n+]2nc(-c3ccc(-c4ccccc4)cc3)nn2-c2ccccc2)cc1 CHEMBL257925 [N-]=[N+]=Nc1ccc(CN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I CHEMBL223134 [O-][n+]1nc(CCCO)[n+]([O-])c2ccccc21 CHEMBL540647 @@ -13258,10 +14051,10 @@ Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 CHEMBL404515 CC(C)(C)c1cc(-c2ccc(C(=O)O)s2)cc(C(C)(C)C)[se+]1 CHEMBL2087763 CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL2413116 CC[n+]1nn(CCCCCCn2n[n+](CC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O CHEMBL4117110 -O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 CHEMBL2234902 -N#[N+][c-]1c(-c2ccccc2)n[nH]c1=O CHEMBL1965982 +O=C(O)[C@H](Cc1ccccc1)n1c[n+]([O-])c(-c2ccccc2)c1-c1ccccc1 CHEMBL4956960 C[n+]1cccc2[nH]c3ccccc3c21 CHEMBL367658 Cc1cc2c(cc1C)[n+](Cc1ccccc1Br)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 CHEMBL4455011 +Cc1c(C)[n+](O)c([C@@H](CC(=O)O)c2ccc(-c3nc4ccccc4s3)o2)n1C CHEMBL4893868 CC1CCCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL403072 [C-]#[N+]c1cc(NCC(=O)N[C@H]2C[C@H](N3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1 CHEMBL3659050 Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12 CHEMBL1470795 @@ -13288,6 +14081,8 @@ CCCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 C#CCCCC[n+]1cn(C)c(/C=N/O)n1 CHEMBL150156 C[n+]1c(-c2ccccc2)cn2c1CCCCC2 CHEMBL1343678 NCCCCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] CHEMBL3769698 +COc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC)cc2)cc1 CHEMBL4986479 +CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1CN=[N+]=[N-] CHEMBL5205418 CC(C)c1csc(/C=C/c2ccn3c(=O)c(C(=O)O)cnc3c2)n1 CHEMBL336520 COC1(OC)C(=O)N(CC(O)CN=[N+]=[N-])c2ccc(Cl)cc21 CHEMBL1093063 C[n+]1ccn(C(=O)N2CCCCCC2)c1 CHEMBL4560546 @@ -13307,7 +14102,7 @@ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cc(C[n+]5ccccc5N)ccc4c3)C[C@H]12 CHE [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O CHEMBL3814003 COc1ccc(N2C(=O)C(N=[N+]=[N-])C2c2ccccc2)cc1 CHEMBL403276 CCOCc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1 CHEMBL3644434 -[C-]#[N+]c1ccc(N2C[C@@H]3CC[C@H](C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)nc1 CHEMBL3967209 +[C-]#[N+]c1ccc(N2C[C@H]3CC[C@@H](C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)nc1 CHEMBL3967209 CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]12 CHEMBL4562283 CC(/C=C/c1cnc([N+](=O)[O-])n1C)=[N+](\C)[O-] CHEMBL3247260 O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2c[n+]([O-])ccc2-c2n[nH]cc2C1C1CC1 CHEMBL571604 @@ -13322,6 +14117,7 @@ COC(=O)C(Cc1c(B2OC(C)(C)C(C)(C)O2)[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc12)N=[N+]=[N-] [N-]=[N+]=Nc1ccc(F)cc1 CHEMBL3236177 CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C CHEMBL1727228 c1cc2cc(c1)Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2 CHEMBL410486 +CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc1 CHEMBL5200927 [O-][n+]1nc2c(I)cnn2c2cc(Oc3ccc4ccccc4c3)ccc21 CHEMBL564801 COc1ccc2c(c1)C(=O)C(c1ccc(N(C)C)c(C)c1)=[N+]2[O-] CHEMBL3314072 CCCCCCCCCCCC[n+]1c(N)n(CCCc2ccccc2)c2ccccc21 CHEMBL73981 @@ -13341,9 +14137,9 @@ O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL235545 CCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C CHEMBL90490 CN1CCCNC(=O)c2ccc(cc2)C(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O CHEMBL3596961 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2[O-] CHEMBL2430615 +CCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4165047 Cc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(Nc3ccc(OCCN4CCCC4)cc3)n[n+]([O-])c2c1 CHEMBL3651200 Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL463792 -CCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4165047 Nc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1 CHEMBL72785 [O-][n+]1nc2c(-c3cccs3)cnn2c2cc(Cl)ccc21 CHEMBL311249 Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1 CHEMBL1085926 @@ -13362,6 +14158,7 @@ C=CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL559 CCOC(=O)N1CCN(/[N+]([O-])=N\[O-])CC1 CHEMBL211403 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl CHEMBL3640902 C[n+]1c(/C=C2\C=CN(CC(=O)NCCN3CCCC3)c3ccccc32)sc2ccccc21 CHEMBL4455539 +COc1ccc(CN(C(=O)CN=[N+]=[N-])c2cc(OC)c(OC)c(OC)c2)cc1O CHEMBL5185188 Cc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1 CHEMBL1548987 C[n+]1c2ccccc2n2c3ccccc3c(NCCc3ccccn3)c(C#N)c21 CHEMBL1979906 C[n+]1cccc2c3[nH]c4ccccc4c3ccc21 CHEMBL295750 @@ -13370,6 +14167,7 @@ O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccc(F)cc1Cl CHEMBL1348002 C/C(=N\N=C(/S)N(C)C)c1cccc[n+]1[O-] CHEMBL173323 C=CCN(C)c1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 CHEMBL590371 NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-] CHEMBL1520448 +CC(C)Cn1c[n+](CC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4849550 CC[N+](C)(CC)CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL554409 O=[N+]([O-])c1ccc(N2CCOCC2)c2c1no[n+]2[O-] CHEMBL1888405 CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCCCC3)cc1 CHEMBL1306343 @@ -13401,8 +14199,8 @@ NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] CHEMBL197418 C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2nc[n-]/c(=N\OC)c21 CHEMBL479318 COc1ccc(C(=O)C[n+]2ccn(C)c2)cc1 CHEMBL307441 C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CN=[N+]=[N-] CHEMBL4163777 -CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@@H]1CCCN1 CHEMBL229663 [O-][n+]1onc(-c2ccccc2)c1-c1no[n+]([O-])c1-c1c(-c2ccccc2)no[n+]1[O-] CHEMBL1982794 +CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@@H]1CCCN1 CHEMBL229663 CCCCC(=O)Oc1cccc2c1[n+]([O-])c1cccc(OC(=O)CCCC)c1[n+]2[O-] CHEMBL4780322 CCN1c2ncc(CCc3cccc(N=[N+]=[N-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21 CHEMBL318952 CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1 CHEMBL4115971 @@ -13434,6 +14232,7 @@ c1ccn2c(N3CCOCC3)[n+]3c4ccccc4[n+]4c(N5CCOCC5)n5ccccc5c4c3c2c1 CHEMBL2008022 CC[C@H](N=[N+]=[N-])[C@H](O)C1([C@@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 CHEMBL394030 CC[C@@H](N=[N+]=[N-])[C@@H](O)C1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 CHEMBL234404 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CCCNC)CS[C@H]12)c1nsc(N)n1 CHEMBL574130 +CCN(CC)CCCNc1ccc2c(c1)[nH]c1c2c[n+](C)c2ccccc12 CHEMBL5173814 CC(=O)OCO/N=[N+](/[O-])N1CCC[C@@H]1C(=O)OCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 CHEMBL1797512 Cn1c2c([n+]([O-])c1-c1ccccc1)CCC/C2=N/O CHEMBL3212816 N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](N)C(=O)N2)CC3)cc1 CHEMBL4547050 @@ -13442,6 +14241,7 @@ CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC CCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)cnc(OC)c2o1 CHEMBL343205 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1097971 Cc1nc2c(OCc3ccccc3)cccn2c1C(C)SCCNc1n[s+]([O-])nc1N CHEMBL305504 +C=Cc1ccc(C[n+]2ccn(CCCCCCCCCC)c2C)cc1 CHEMBL5193557 COc1ccc(OC)c(C(=O)C[n+]2ccn(C)c2)c1 CHEMBL77849 [N-]=[N+]=NCS(=O)c1ccccc1 CHEMBL3236152 Nc1c2ncn(C3OC(CO)CC3F)c2nc[n+]1[O-] CHEMBL45257 @@ -13457,20 +14257,22 @@ CC[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H] Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(Cc4ccccc4)C23)c2ccccc2[n+]1Cc1ccc2ccccc2c1 CHEMBL3747142 CN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 CHEMBL2009708 C[N+](C)(CCCCCCCCCC[N+](C)(C)[BH-](Br)C#N)[BH-](Br)C#N CHEMBL453051 +CC(C)Cn1c[n+](CC(=O)c2ccc(C(F)(F)F)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4869878 CC[n+]1c(C=C2Sc3ccccc3N2CCO)sc2ccccc21 CHEMBL370933 CC(C)(C)C1CSC(c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)SC1 CHEMBL31911 C[n+]1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL3236746 COc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1 CHEMBL4116222 +C[n+]1ccn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(Cl)cc3)cc2)c1 CHEMBL5095867 Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCC3)cc1 CHEMBL1530533 COc1ccc2c(c1)[n+]([O-])c(C(=O)/C=C/c1ccc(O)c(OC)c1)c(C)[n+]2[O-] CHEMBL398091 -CC1=CC(C)=[N+]2C1=C(CCCOC(=O)CCCn1nc(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)c3ccccc31)c1c(C)cc(C)n1[B-]2(F)F CHEMBL3084440 +CC1=CC(C)=[N+]2C1=C(CCCOC(=O)CCCn1nc(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)c3ccccc31)c1c(C)cc(C)n1[B-]2(F)F CHEMBL3084440 [O-][n+]1ccc(COc2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1 CHEMBL2348444 C[N+](C)=c1ccc2nc3c(cc(Nc4ccccc4)c4ccccc43)oc-2c1 CHEMBL410844 CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2n2nnnc12 CHEMBL4524865 N[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(Br)cc1 CHEMBL1627226 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Nc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL1830969 CC1(C)N(O)C(c2cccnc2)=[N+]([O-])C1(C)C CHEMBL494157 -C[n+]1nn(Cc2ccccc2Cl)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4800554 +C[n+]1nn(Cc2ccccc2Cl)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4800554 O=C(O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL455598 Nc1n[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL53280 COc1ccc(-[n+]2noc([O-])c2/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1 CHEMBL2041507 @@ -13496,13 +14298,13 @@ CCCC1=C([O-])C2N=CC=CC2=[N+](c2ccccn2)C1=O CHEMBL1866059 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C(C)C CHEMBL397981 CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCCOC)cc(C(C)(C)C)c1 CHEMBL3644440 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(Br)c3)cc1)C2 CHEMBL4117204 -CCCCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL445187 CC1=CC(=O)C[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21 CHEMBL3586407 +CCCCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL445187 Cn1c(/C=[N+](\[O-])C(C)(C)C)cnc1-c1ccccc1 CHEMBL302330 CC(=O)N(C(C)=O)c1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1169936 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCBr)c1=O CHEMBL1988522 -Cn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12 CHEMBL1290130 Cn1c([S-])n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12 CHEMBL559276 +Cn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12 CHEMBL1290130 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCC4CC[N+](C)(C)CC4)cc3c21 CHEMBL4064858 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([S-])OCC[N+](C)(C)C)OC CHEMBL3093106 CC(=O)OC1C(CCl)OC(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O CHEMBL1983410 @@ -13520,8 +14322,9 @@ CCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C CHEMBL4301301 Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O CHEMBL377989 Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O CHEMBL427034 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2nccs2)n1 CHEMBL69797 +O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccc[n+]2[O-])n(C2CCCC2)n1)NC1CCC1 CHEMBL5178820 c1cc([C+]2NCCN2)ccc1-c1ccc(-c2ccc([C+]3NCCN3)cc2)o1 CHEMBL3247932 -Fc1ccc(Cl)c2c1[I+]c1ccccc1-2 CHEMBL4301929 +C[C@H](CCC(=O)N1CCC(Oc2ccc([B-](F)(F)F)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL5196449 Cc1ccc2c(c1)[n+]([O-])c(NCCNCN1CCOCC1)n[n+]2[O-] CHEMBL239531 CCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1 CHEMBL1899561 O=C(/C(=C(/[S-])Nc1ccccc1F)[n+]1ccccc1)c1ccc(OC(F)F)cc1 CHEMBL1598179 @@ -13556,18 +14359,19 @@ CCCCCCCCOC[n+]1ccn(C)c1/C=N/O CHEMBL32768 C[n+]1cccc2c1c1cc(C(F)(F)F)ccc1n2CCCCCC1CCCCC1 CHEMBL1782753 CCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21 CHEMBL1893738 O=[N+]([O-])c1ccc(C[n+]2ccn(Cc3c4c(cc5c3OCC5)OCC4)c2)cc1 CHEMBL4117550 +C1=C\CCc2cc3c(o2)[C@@H]2N4CCCC/C=C\[C@H]4C[C@@]24CN(CCCC/1)CC[C@@H]34 CHEMBL5175146 COCCOCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL271664 CCOC(=O)COn1c2c(c3c4no[n+]([O-])c4ccc31)CCCC2 CHEMBL1359579 -[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 CHEMBL1568356 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2)cc1)C3 CHEMBL60251 +[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 CHEMBL1568356 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4091044 CN(C)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)C)cc3)cc2)cc1 CHEMBL1771369 CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]2(F)F CHEMBL1091108 COc1ccc(C(=O)C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c3ccccc32)cc1 CHEMBL3746503 CCCCn1cc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1 CHEMBL51755 Cc1n(CC(O)c2ccc(NS(C)(=O)=O)cc2)cc[n+]1C CHEMBL161011 -Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-] CHEMBL472720 CN1C(=O)/C(=[N+](/[O-])Cc2ccccc2)c2ccccc21 CHEMBL4283253 +Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-] CHEMBL472720 NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3N1CCOCC1 CHEMBL234507 CC[n+]1ccn(C)c1P(c1ccccc1)c1ccccc1 CHEMBL1440967 C=CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 CHEMBL4301218 @@ -13597,8 +14401,8 @@ O=C1C([N-]S(=O)(=O)c2ccccc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21 CHEMBL19996 CCOC(=O)COc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-] CHEMBL4209995 Cc1cc2c(cc1F)[n+]([O-])c1ccc(O)cc1[n+]2[O-] CHEMBL1288646 O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)F CHEMBL304377 -CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1nc(N)sc1Cl CHEMBL4301913 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1nc(N)sc1Cl CHEMBL3884734 +CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1nc(N)sc1Cl CHEMBL4301913 CC(=O)Nc1ccc2c3c(n(CCCN=[N+]=[N-])c(=O)c2c1)-c1ccccc1C3=O CHEMBL2172296 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[N+]1(C)CCOCC1 CHEMBL1626928 CCCCNc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4639678 @@ -13613,17 +14417,19 @@ CCCCc1c(Br)[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH] [C-]#[N+]c1cccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3916415 [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)c1C CHEMBL4112459 COc1ccc2c(c1)SC1=N/C(=C\c3sc4ccccc4[n+]3C)C=C(C)N12 CHEMBL594764 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O CHEMBL5206549 CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1814016 Cc1ccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)cc1 CHEMBL3086822 [C-]#[N+]C1=C(c2cccnc2Cl)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3703575 O=C(O)c1c2c(c(C(=O)O)c3ccccc13)-c1ccccc1-2 CHEMBL1986873 -C[n+]1nn(CC(c2ccccc2)c2ccccc2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4743759 +C[n+]1nn(CC(c2ccccc2)c2ccccc2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4743759 CN(C)c1cc[n+](CC(O)C[n+]2ccc(N(C)C)cc2)cc1 CHEMBL1789984 CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 CHEMBL3319601 Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1 CHEMBL1567241 Nc1ccc(-c2ccc(F)cc2)n[n+]1CCCC(=O)O CHEMBL82174 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)cc2)cc1)C3 CHEMBL64757 C#CCCCC[n+]1ccn(C)c1/C=N/O CHEMBL151507 +Clc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4871916 [O-][n+]1nc2c(F)cnn2c2cc(OCc3ccccc3OC(F)(F)F)ccc21 CHEMBL1277579 CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(C(=N)N)c3)ccc2c2ccc(NN=Nc3cccc(C(=N)N)c3)cc21 CHEMBL3277937 Cc1ccc2oc(=O)c(C#N)c([O-])c2c1 CHEMBL3251815 @@ -13642,8 +14448,9 @@ CCCOc1ccc2c3cc[n+](CC)c(C)c3n(CCC)c2c1 CHEMBL3415678 Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1253781 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL556263 [O-][n+]1c2ccc(C3OCCO3)cc2[n+]([O-])c2ccc(O)cc21 CHEMBL180165 -C[n+]1c2ccccc2nc2ccc(NCCc3cnc[nH]3)cc21 CHEMBL601553 +Cn1c(=O)c2c(n(C)c1=O)[n+](C)cn2CC(=O)c1ccccc1 CHEMBL4903055 CN(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3885168 +C[n+]1c2ccccc2nc2ccc(NCCc3cnc[nH]3)cc21 CHEMBL601553 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)C[C@@H]3CO2)c1C CHEMBL4113213 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)C[C@H]3CO2)c1C CHEMBL3928736 CC(=O)OC[C@H]1O[C@@H](n2cnc([Se](=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)C[C@@H]1OC(C)=O CHEMBL2229342 @@ -13676,8 +14483,9 @@ Cc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12 CHEMBL4518324 COc1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] CHEMBL4088411 COc1ccccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL4116031 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O CHEMBL3392170 +Cc1ccc([C@@]2(O)C[n+]3ccccc3N2Cc2ccccc2)cc1 CHEMBL4929770 C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)ncnn12 CHEMBL4115514 -Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 CHEMBL4468280 +Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 CHEMBL4468280 O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1 CHEMBL1309922 CSCCOP(=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H](n2c[n+](CCOc3ccc(Cl)cc3)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O CHEMBL4067831 C[C+]1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21 CHEMBL4277047 @@ -13713,6 +14521,7 @@ Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C/C(=O)O)c12 CHEMBL16466 CSc1sc(C(=N)N)cc1S(=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(-c2c(C)cc(NC(=N)N)cc2N)c1 CHEMBL4242095 CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H]([O-])[C@@H]1O CHEMBL3351032 O=C(/C=C/c1ccc([N+](=O)[O-])cc1)[n+]1nn([O-])c2ncccc21 CHEMBL3977914 +O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21 CHEMBL4850804 COc1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1 CHEMBL4287130 [N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 CHEMBL460114 CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)[O-] CHEMBL2016851 @@ -13720,9 +14529,10 @@ CS(C)=C(C(=O)CCc1ccccc1)C(=O)c1ccccc1 CHEMBL488136 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C\c1cccs1)CC2 CHEMBL4299833 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccs1)CC2 CHEMBL4300129 N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL466415 -C=C1[C@H](O)CC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 CHEMBL521791 +C=C1[C@H](O)CC[C@H]2[C@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C CHEMBL521791 CC(C)CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1 CHEMBL1546283 CCNC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL550639 +CC(C)(C)OC(=O)COCCOCCN=[N+]=[N-] CHEMBL5196681 CS(C)=C(C(=O)Cc1ccccc1)C(=O)c1ccccc1 CHEMBL444752 COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1 CHEMBL4128895 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCCO)O2)c(=O)[nH]c1=O CHEMBL99968 @@ -13731,8 +14541,8 @@ CCCCNc1nc2c(N)[n+]3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H]2C[C@@H](O) COc1ccc2cc3[n+](cc2c1NCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915192 O=[N+]([O-])c1ccc(/C=[N+](\[O-])c2ccccc2)s1 CHEMBL4520629 CCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12 CHEMBL59308 -Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Cl CHEMBL1082537 CC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1 CHEMBL3230713 +Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Cl CHEMBL1082537 Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1254314 CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC CHEMBL3350979 CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC CHEMBL3558649 @@ -13765,9 +14575,11 @@ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c(CO)c[n+](C)n4C)C3)[C@H]( Cn1cc[n+](COC2CCC2)c1/C=N/O CHEMBL148222 COC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccccc1CN=[N+]=[N-] CHEMBL4525922 COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1cccc3c1OCO3)N2 CHEMBL29886 +CC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21 CHEMBL5077315 O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL240483 CCOc1ccc2c(c1)[n+]([O-])c(S(=O)(=O)c1ccc(C)cc1)c(N)[n+]2[O-] CHEMBL2007122 COc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-] CHEMBL1968088 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)OC(C)(C)OC2=O)n1C CHEMBL4897141 CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])CC CHEMBL399269 CCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21 CHEMBL1945466 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1 CHEMBL4752463 @@ -13829,11 +14641,13 @@ O=c1c2cn[nH]c2c2ccc(-c3cc[n+]([O-])cc3)cc2n1CC(F)(F)F CHEMBL3977788 CC(=O)[N-]c1c(-c2ccccc2)sc2cccc[n+]12 CHEMBL47322 N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL2430611 CN(C)c1cc[n+](Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 CHEMBL3112868 +O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl CHEMBL4930981 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc(C#N)cc2[N+](=O)[O-])CC1 CHEMBL2023089 Cc1c2c[n+](C)ccc2c(C(=O)NCCNCCN)c2[nH]c3ccccc3c12 CHEMBL3965937 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12 CHEMBL2206123 +Cc1ccc(C2=Nc3ccccc3C(c3ccc(C)cc3)=Nc3ccccc32)cc1 CHEMBL4948435 CCn1c(=O)/c(=C/C=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C CHEMBL4650632 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6cccc(Br)c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4471984 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6cccc(Br)c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4471984 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O CHEMBL248450 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O CHEMBL248449 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(N(C)C)cc2)cc1)C3 CHEMBL59897 @@ -13848,9 +14662,12 @@ Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1 CHEMBL3264436 CC1(C)[N+]([O-])=c2ccc(S(=O)(=O)C(F)(F)F)cc2=[N+]1[O-] CHEMBL4466651 CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1 CHEMBL224030 CCCCCCCCc1ccc(CCN2CCC(N=[N+]=[N-])CC2)cc1 CHEMBL3086778 -CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330704 -CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL2325808 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330704 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL2325808 CCc1cc(-c2ccc(N(C)C)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL340649 +O=P([O-])(O/C1=C/c2ccccc2/C=C\c2ccccc21)O/C1=C/c2ccccc2/C=C\c2ccccc21 CHEMBL5179740 +O=P(O)(O/C1=C/c2ccccc2/C=C\c2ccccc21)O/C1=C/c2ccccc2/C=C\c2ccccc21 CHEMBL5221312 +CC1(C)Oc2cc(C3(CCCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 CHEMBL5206273 CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(Oc3no[n+]([O-])c3-c3ccccc3)cc21 CHEMBL3594553 CC(C)(C)c1cc[n+](/C(C([S-])=NC2CC2)=C(/O)c2ccc(Cl)s2)cc1 CHEMBL1426781 CC(C)(C)/[N+]([O-])=C/c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 CHEMBL3260140 @@ -13890,11 +14707,12 @@ O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[n+]([O-])cc3)nc21 CHEMBL4289934 CCN(CC)c1ccc2c(c1)S/C(=C\c1sc3ccccc3[n+]1C)N2CC CHEMBL404191 CN(CCOCn1cc[n+](C)c1/C=N/O)S(=O)(=O)C(F)(F)F CHEMBL28827 C[n+]1c2ccccc2nc2c(C(=O)O)cccc21 CHEMBL4098687 -CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](N=[N+]=[N-])[C@H](O)CO CHEMBL299915 +CC(=O)N[C@H]1[C@H]([C@H](N=[N+]=[N-])[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N CHEMBL299915 CC(C)C1(N=[N+]=[N-])Oc2cc3oc(=O)ccc3cc2C1=O CHEMBL3596933 CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC(=[N+]=[N-])C(=O)OCC)C1=O CHEMBL423508 CC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O CHEMBL2068742 CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O CHEMBL3989508 +O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])c([N+](=O)[O-])c1 CHEMBL1996132 CS(=O)(=O)c1ccc(N2CC(CN=[N+]=[N-])OC2=O)cc1 CHEMBL47859 CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1 CHEMBL1852740 CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccn1 CHEMBL3884661 @@ -13904,8 +14722,8 @@ CCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 CHEMBL72662 CCCC[n+]1ccn(CCCn2[se]c3ccccc3c2=O)c1 CHEMBL4760905 Cn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21 CHEMBL1333644 COC1C(=[N+]=[N-])C(=O)NC(=O)N1C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C1O CHEMBL1998019 -C1#CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1 CHEMBL2391817 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc([N+](=O)[O-])cc45)cc3[N+](=O)[O-])cc2)cc1 CHEMBL3350638 +C1#CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1 CHEMBL2391817 CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1 CHEMBL229145 COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1 CHEMBL4535623 COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1 CHEMBL4457365 @@ -13934,6 +14752,7 @@ N#C[BH2-][n+]1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(CO)O2)c2nc(N)[nH]c [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cc(C)c(-n5cnnn5)cn4)C[C@H]3CO2)c1C CHEMBL3894061 CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)OC(=O)C(C)(C)C CHEMBL4071629 [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21 CHEMBL2348441 +Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL5009165 CCCC[S+](=N)([O-])CC[C@H](N)C(=O)O CHEMBL1609891 CCCC[S+](=N)([O-])CCC(N)C(=O)O CHEMBL1627290 Nc1c2nc(Br)n3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O CHEMBL3350986 @@ -13954,7 +14773,6 @@ CN(CCc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL3 CC(=O)C1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O CHEMBL1979758 CC[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21 CHEMBL1971091 CC(C)Cc1ccc(C(C)C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 CHEMBL411633 -O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])c([N+](=O)[O-])c1 CHEMBL1996132 CCCCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCCCC)cc2)cc(=O)c2ccccc21 CHEMBL2435646 CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCC[N-]S(=O)(=O)c1ccccc1 CHEMBL2442197 C[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(N2CCCCC2)c2ccccc21 CHEMBL3425887 @@ -13968,6 +14786,7 @@ CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1cccc[n+]1C CHEMBL175273 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2[nH]c3ccccc3c21 CHEMBL482826 C=CCCCC[N+](C)(C)[BH2-]C#N CHEMBL449592 Cn1c2ccccc2c2c1cc1ccccc1[n+]2C CHEMBL490134 +CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1 CHEMBL4878658 [C-]#[N+]c1ccc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc1 CHEMBL3646219 Cc1c2cc[n+](C3OC[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL605248 O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCCC1=CCCCC1 CHEMBL1545240 @@ -13979,8 +14798,8 @@ C[n+]1ccc(Nc2ccc(Sc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 CHEMBL41088 C[n+]1ccc(/C=[N+](/[O-])C23CC4CC(CC(C4)C2)C3)cc1 CHEMBL332574 C[n+]1cc2[nH]c3ccccc3c2c2[nH]c3ccccc3c21 CHEMBL75803 CN(C)c1cc[n+](Cc2ccccc2)cc1 CHEMBL582259 -Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273915 -Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307187 +Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3273915 +Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3307187 CCN(CC)CCCn1c2c(c3ccccc3c1=O)C(=O)C(=O)c1cc(C)oc1-2 CHEMBL4084261 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(-n4cccn4)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640870 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 CHEMBL2326260 @@ -14003,6 +14822,8 @@ COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(F)ccc3[n+]2[O-])cc1 CHEMBL522442 c1ccc(-n2cc[n+]3c2C2c4ccccc4C3CC2(c2ccoc2)c2ccoc2)cc1 CHEMBL296170 COc1ccc(/C=C/S(=O)(=O)[N-]C(=O)c2ccc(C)cc2Cl)cc1 CHEMBL3187189 CCCCN[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627180 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5201323 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5197514 N[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 CHEMBL1627186 CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(/C=C/c4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1 CHEMBL503517 CC/C=C/CCOC[n+]1ccn(C)c1/C=N/O CHEMBL146299 @@ -14013,12 +14834,13 @@ CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C CHEMBL462254 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[n+](C)c2ccccc12 CHEMBL105966 Cc1cc2c(cc1C)[n+]([O-])nn2C CHEMBL3251161 CC1(C)Oc2ccc3ccc(=O)oc3c2C(N=[N+]=[N-])C1O CHEMBL338083 -Clc1cccc2c1-c1ccccc1[I+]2 CHEMBL4302279 COc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(C)s2)cc1 CHEMBL2260313 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)cc1 CHEMBL472241 [N-]=[N+]=NC12CC3C4CC5CC3[C@H](C1)[C@H](C5)[C@H]4C2 CHEMBL2373831 +CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(CC)CC)nc3)=[O+][B-](F)(F)O2)cn1 CHEMBL5169704 Cc1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1 CHEMBL1346876 CCCCCCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1910039 +[N-]=[N+]=Nc1ccc(F)c(B(O)O)c1 CHEMBL5176711 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2220462 CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL2181668 Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL3793158 @@ -14038,23 +14860,27 @@ Cc1ccc2c(c1)N(CCO)/C(=C/c1sc3ccccc3[n+]1C)S2 CHEMBL591621 Cc1c(C)c2c(c(C)c1CCCCCCN=[N+]=[N-])CCC(C)(COc1ccc(/C=C3\CC(=O)NC3=O)cc1)O2 CHEMBL4561956 COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-] CHEMBL4084107 COC(=O)Cn1n[n+]([O-])c2cc(C)c(C)cc21 CHEMBL3251162 -C[n+]1c2ccccc2nc2c1c1cc(F)ccc1n2CCCCCC[N+]1(C)CCCCC1 CHEMBL4472383 CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 CHEMBL45260 +C[n+]1c2ccccc2nc2c1c1cc(F)ccc1n2CCCCCC[N+]1(C)CCCCC1 CHEMBL4472383 CN(C)c1cccc2c1[n+]([O-])nc(N)[n+]2[O-] CHEMBL53911 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1 CHEMBL1951751 -[N-]=[N+]=Nc1ccc(Br)cc1 CHEMBL3236178 COc1ccc(/C(O)=C(/C([S-])=Nc2ccc(C)c(C)c2)n2c[n+](C)c3ccccc32)cc1OC CHEMBL1307053 +[N-]=[N+]=Nc1ccc(Br)cc1 CHEMBL3236178 CCC(OC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC)OC(=O)C(C)(C)C CHEMBL3967781 +CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)c3ccccc3[n+]2C)CC1 CHEMBL5186593 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1 CHEMBL2326537 O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc2ccccc2c1 CHEMBL2409250 Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL1090170 C=CC[n+]1ccn(Cc2cc3ccccc3o2)c1 CHEMBL2430086 c1cc2nc3ccc(N4CCCC4)cc3[o+]c2cc1N1CCCC1 CHEMBL483707 CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 CHEMBL500062 +CCCCCCCn1c[n+](CCCCCCC)c2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2 CHEMBL5188199 Cc1cccc2n1cc(COc1ccc(/C=N/NC3=NCCCN3)cc1)[n+]2C CHEMBL319001 CCCOCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-] CHEMBL1689498 +COc1ccc(NC(=O)c2c([O-])n(-c3ccc(OC)cc3)n[n+]2CCN2CCCCC2)cc1 CHEMBL5009097 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1Cl CHEMBL4111488 CCCCCCCCCC(=O)N[O-] CHEMBL2359195 +Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 CHEMBL2373169 CN[S+]([O-])(=NC(=O)N(C)c1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627171 CCCN(CCCc1ccc(F)cc1)Cc1ccc(N=[N+]=[N-])c(I)c1 CHEMBL1165644 [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL3885310 @@ -14062,15 +14888,18 @@ CCCN(CCCc1ccc(F)cc1)Cc1ccc(N=[N+]=[N-])c(I)c1 CHEMBL1165644 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL4064527 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NO)nc2=O)[C@@H](F)[C@@H]1O CHEMBL4638873 O/N=C1\c2ccccc2OCC1[n+]1cnc[nH]1 CHEMBL204721 +[O-][n+]1c(-c2ccc(F)cc2)nc2ccccn21 CHEMBL5194508 CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 CHEMBL432814 CCCCCC1CC(=O)c2cc(C(=[N+]=[N-])C(F)(F)F)ccc2O1 CHEMBL3910901 CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2)CC1 CHEMBL457236 +C[n+]1c2ccccc2c(Nc2ncccn2)c2ccccc21 CHEMBL4864910 O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 CHEMBL3342106 COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL2415066 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928560 CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] CHEMBL3309600 CC(N=[N+]=[N-])c1cn(COCCO)c(=O)[nH]c1=O CHEMBL60333 CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091953 +C[n+]1c(/C=C/c2ccc(N)cc2)ccc2ccccc21 CHEMBL4864140 COc1ccc2c(c1)[n+]([O-])c(-c1ccc(OC)c(OC)c1)c(N)[n+]2[O-] CHEMBL1982802 CCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)Sc2ccccc21 CHEMBL23287 CCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1 CHEMBL1813558 @@ -14089,6 +14918,7 @@ Cn1cc[n+](COCC2CC2)c1/C=N/O CHEMBL147002 Cc1cccc([N+]2=C3CCCCN3C(O)(c3cccs3)C2)c1C CHEMBL1563351 O=C(NCCCCCc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL2079775 [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(F)(F)CC2)C3)c1 CHEMBL3983723 +CCCC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL4862616 CCC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 CHEMBL3559534 CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1 CHEMBL2430076 [N-]=[N+]=C(C(=O)C(=[N+]=[N-])C(=O)c1ccccc1)C(=O)c1ccccc1 CHEMBL1985935 @@ -14100,49 +14930,55 @@ Cn1n[n+](CC(=O)c2ccc(Br)cc2)c2ccccc21 CHEMBL1740577 CCOC(=O)N1C(C)CN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C CHEMBL446313 CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21 CHEMBL278294 COC1CC([n+]2c[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc32)C1 CHEMBL4114276 +CCCC[n+]1nn(-c2cccc(OC)c2)c([O-])c1C(=O)Nc1cccc(OC)c1 CHEMBL4937544 O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccc(Br)cc1 CHEMBL1495702 CCCC1(CC)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-] CHEMBL4516985 CC12CCN(C(=O)Cn3c[n+](CC(=O)c4ccc(Br)cc4)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12 CHEMBL3747792 CN(C)c1cc[n+](CCCCCCCCCC[n+]2ccc(N(C)C)c3ccccc32)c2ccccc12 CHEMBL326610 -C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-] CHEMBL2112398 CC(C)Oc1ccc(Cc2ccccc2)cc1/C([O-])=C/C(=O)C(=O)[O-] CHEMBL2068731 +C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-] CHEMBL2112398 CS(=O)(=O)[N-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21 CHEMBL99806 c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1 CHEMBL163319 -[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@@H]21)C3 CHEMBL502894 +[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3 CHEMBL502894 COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-] CHEMBL1966469 Cc1ncccc1OP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1cccnc1C CHEMBL557900 -[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(C)C(N)=N1)[C@]1(C2)C[C@H](C)[C@@H](O)[C@H](C)C1 CHEMBL3893673 +[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(C)C(N)=N1)[C@@]1(C2)C[C@@H](C)[C@H](O)[C@@H](C)C1 CHEMBL3893673 C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)OCC(C)(C)C CHEMBL3086965 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O CHEMBL368470 +[O-][n+]1c(-c2ccc(Br)nc2)nc2ccccn21 CHEMBL5173875 COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O CHEMBL3628617 Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)([S-])O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21 CHEMBL4452652 Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@](=O)([S-])O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)([S-])O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21 CHEMBL4542360 +CCN(CC)CCCNC(=O)c1ccc(-c2c3cccc(C)c3[n+](C)c3c2[nH]c2c(C)cccc23)cc1 CHEMBL5208631 COC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C(F)(F)F)[n+]2[O-] CHEMBL2413979 CCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCC)c2)cc1 CHEMBL3317895 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C1CCCCC1)C(=O)[C@@]1(C)CO1 CHEMBL4568033 CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N=[N+]=[N-])c(I)c2)c1=O CHEMBL162658 Cn1cc[n+](C(Cn2cnc3ccc(Cl)cc3c2=O)c2cc3ccccc3o2)c1 CHEMBL4446751 +CCCCCCn1c2c([n+](C(C)CC)c1C)C(=O)c1ccccc1C2=O CHEMBL4864187 [O-]n1ccccc1=S CHEMBL2105351 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL249439 +c1csc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4877605 C#Cc1cccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1 CHEMBL1985840 Cc1nc2ccccc2[s+]c1-c1cnc(NC#N)nc1C(=O)Nc1cccc(Cl)c1 CHEMBL2001349 -C[n+]1nn(Cc2ccc(C(F)(F)F)cc2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4764146 +C[n+]1nn(Cc2ccc(C(F)(F)F)cc2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4764146 CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C CHEMBL37332 CCCCCCCC[n+]1ccn(CCCC[Si](C)(C)C)c1 CHEMBL1683628 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](COC(=O)C(C)(C)C)cc2)n2c1CCC2 CHEMBL1985041 Cc1ccccc1NC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1774858 -N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209416 c1ccc(-c2cc(-c3ccccc3)[n+](-c3nn[n-]n3)c(-c3ccccc3)c2)cc1 CHEMBL147689 +N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209416 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(n3c(O)nc4ccccc43)CC1)=N2 CHEMBL543471 CC[N+]1=C(/C=C/c2ccccc2)N(C2CC2)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4301574 CCN(CC)C(=O)c1ccccc1-c1cc(C(C)(C)C)[te+]c(C(C)(C)C)c1 CHEMBL2087767 [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 CHEMBL3289076 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(C(=O)OC)cc2[n+]1[O-] CHEMBL2413978 -CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL2031391 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c(N)n5)cc4)cc3)cc2)nc1N CHEMBL3306626 +CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1 CHEMBL2031391 CCn1cc[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 CHEMBL3559540 C[n+]1cc2c(c3ccccc31)Nc1ccc(N3CCNCC3)cc1S2 CHEMBL4299879 [NH-]S(=O)(=O)Cc1noc2ccccc12 CHEMBL1514931 +COc1ccc([N+]2=C3CCCCN3C[C@]2(O)c2ccc(Cl)cc2)cc1 CHEMBL5011724 CC1=C(C#N)C(N)=C2C(C)=C(C#N)C(N)=C12 CHEMBL1964730 CN(C)C(=O)Oc1ccc(-c2cn3c(Cl)cccc3[n+]2C)cc1 CHEMBL1085758 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O CHEMBL3351037 @@ -14162,9 +14998,10 @@ COC[n+]1c(/C=N/O)n(C)c2ccccc21 CHEMBL358323 CCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CC)c2c1 CHEMBL1165622 CC/N=C(\NCC)N/N=C/c1ccc(/C=C/c2n(C)cc[n+]2C)cc1 CHEMBL103184 [N-]=[N+]=NCC(O)Cn1cnc2c(NC(=O)c3ccccc3)ncnc21 CHEMBL1993881 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCCN21 CHEMBL4854041 CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1Cl CHEMBL4302145 -[C-]#[N+][C@@H]1C2[C@H](CC[C@@]1(C)O)C(=C)CC[C@@H]2[C@@]1(C)CC[C@H](Cl)C(C)(C)O1 CHEMBL1974585 [C-]#[N+][C@@H]1[C@H]2[C@H](CC[C@@]1(C)O)C(=C)CC[C@@H]2[C@@]1(C)CC[C@H](Cl)C(C)(C)O1 CHEMBL465441 +[C-]#[N+][C@@H]1C2[C@H](CC[C@@]1(C)O)C(=C)CC[C@@H]2[C@@]1(C)CC[C@H](Cl)C(C)(C)O1 CHEMBL1974585 CC(C)OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL153195 [O-][n+]1nc2c(-c3ccc[nH]3)cnn2c2cc(-c3ccsc3)ccc21 CHEMBL1784308 COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1 CHEMBL1536025 @@ -14174,6 +15011,7 @@ CO[C@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2 COc1ccc(C(=O)C[n+]2ccc3c(c2)[nH]c2ccccc23)cc1OC CHEMBL4116974 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)s2)cc1)C3 CHEMBL303991 COc1ccc(-n2n[o+]c([O-])c2-c2nn3cc(-c4cc5cc(Br)ccc5oc4=O)nc3s2)cc1 CHEMBL2297925 +CCCc1c(C)cn(CCc2ccccc2)c2cc(CCC)[n+](CCc3ccccc3)c1-2 CHEMBL5209178 COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1 CHEMBL1361166 C[n+]1c2ccc(Cl)cc2cc2[n-]c3c([N+](=O)[O-])cccc3c21 CHEMBL609427 [N-]=[N+]=NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1 CHEMBL162037 @@ -14187,17 +15025,19 @@ C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C CCN(CCCn1cc[n+](C)c1/C=N/O)S(=O)(=O)C(F)(F)F CHEMBL283453 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)cc1 CHEMBL2385828 COc1ccc2[nH]c3c(-c4ccc5c(c4)OCO5)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1 CHEMBL4439233 +CC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(-c3ccccc3)cn21 CHEMBL4849201 c1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1 CHEMBL2385999 Cc1ccc([S+](N)([O-])=NC(=O)Nc2ccc(Br)cc2)cc1 CHEMBL1627169 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C\c1cccc(F)c1)CC2 CHEMBL4301144 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc(F)c1)CC2 CHEMBL4300541 COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccccc1)c(C)[n+]2[O-] CHEMBL2413976 -CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091930 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3105039 +CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091930 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105039 N=C(N)NCCCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O CHEMBL1976541 -[N-]=[N+]=NCC(N)=O CHEMBL1476214 COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)[N-][n+]3ccccc3)ccc21 CHEMBL3893877 +[N-]=[N+]=NCC(N)=O CHEMBL1476214 CC[N+]1=C2SC=NN2C(=O)C(Cc2ccccc2)C1=O CHEMBL284323 +Cc1ccccc1NC(=O)c1n(O)c2ccccc2[n+]1[O-] CHEMBL4907286 CCCCn1cc[n+](-c2nc3c([N+](=O)[O-])cccc3n2C)c1 CHEMBL1332525 COC(=O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL487607 N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209164 @@ -14219,8 +15059,8 @@ C[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21 CHEMBL4067230 BP(=O)(O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2448442 Cc1c(C)[n+]([O-])c2c([n+]1[O-])CCCCC2 CHEMBL1389412 CC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C2(C1)SCCS2 CHEMBL348551 -CCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12 CHEMBL1409398 N[C+](N)c1ccc(-c2oc(-c3ccc([C+](N)N)cc3)c(Cl)c2Cl)cc1 CHEMBL3247945 +CCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12 CHEMBL1409398 CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=N1 CHEMBL1428268 C#CCN(/N=C/c1ccc(N=[N+]=[N-])cc1)C(=O)Nc1c(C)cccc1C CHEMBL3264429 [3H]C(O)(Cn1ccnc1)c1ccc(N=[N+]=[N-])cc1 CHEMBL2115529 @@ -14239,8 +15079,8 @@ Cc1cccc2c1c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244944 COc1ccc(OC)c(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]([O-])=C2)c1 CHEMBL1491039 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc2ccccc2c1 CHEMBL3248593 CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4791053 -CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4784427 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4763050 +CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4784427 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-] CHEMBL4748268 Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O CHEMBL2115408 Cc1cn([C@H]2O[C@H](CO)[C@@H](F)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O CHEMBL2114954 @@ -14248,12 +15088,13 @@ Cc1cn([C@H]2O[C@H](CO)[C@@H](F)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O CHEMBL2114954 CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 CHEMBL1814034 N#CC(C(=O)c1ccccc1)=C([S-])[S-] CHEMBL347803 CC1=C(I)C(C)=[N+]2C1=C(c1ccc([N+](=O)[O-])cc1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL4288142 -[N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O CHEMBL3249213 +[N-]=[N+]=N[C@H]1[C@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO CHEMBL3249213 [N-]=[N+]=N[C@@H]1C(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO CHEMBL34933 [N-]=[N+]=Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1 CHEMBL4790657 C[n+]1cn(CC(=O)O)c2nc(NCCCCC(=O)O)nc([O-])c21 CHEMBL3086481 [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(F)c1F CHEMBL1162052 COc1cccc2c1C(C=Cc1ccccc1)C(C(O)CN=[N+]=[N-])OC2 CHEMBL1714001 +COc1cc(C[C@H](O)CN=[N+]=[N-])ccc1O[Si](C)(C)C(C)(C)C CHEMBL5184186 COC(=O)C1CC(C=[N+](C)C)=C(SC)N1C(=O)OCc1ccccc1 CHEMBL1972710 [C-]#[N+]c1ccc(N2C(=O)C3(CCCCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F CHEMBL3972532 Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCC2 CHEMBL1579722 @@ -14267,6 +15108,7 @@ CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O CHEMBL15453 O=C([O-])CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 CHEMBL344718 O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 CHEMBL4300248 O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 CHEMBL1991811 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Br)cc2F)C2C(=O)NC(=O)NC2=O)n1CCO CHEMBL4895189 Cc1ccc(/C(O)=C(/C([S-])=NCc2ccc3c(c2)OCO3)[n+]2ccc(N(C)C)cc2)c(C)c1 CHEMBL1321859 Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1 CHEMBL75173 N#Cc1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N CHEMBL1477167 @@ -14294,19 +15136,21 @@ CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL144802 O=c1ccc2c3c(cc[n+]2Cc2ccccc2F)c2ccccc2n13 CHEMBL3746244 COc1ccc(C(=O)C[n+]2ccn(-c3c(C)cc(C)cc3C)c2)cc1 CHEMBL515427 Cc1ccc(-c2nc(/C=[N+](\[O-])C(C)(C)C)c[nH]2)cc1 CHEMBL69478 +CCC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CCC)cc5)cc4)cc3)cc2)cc1 CHEMBL3306607 CN(C)c1ccc(/C=C/c2sc3cc([N+](=O)[O-])ccc3[n+]2C)cc1 CHEMBL1944957 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1 CHEMBL2326263 -CCC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CCC)cc5)cc4)cc3)cc2)cc1 CHEMBL3306607 [C-]#[N+]C1=C(c2ccc(F)cc2)NC(C)=C(C#N)C1c1ccc2[nH]nc(C)c2c1 CHEMBL3703577 Nc1cc[n+](Cc2ccc3c(c2)-c2cc(C[n+]4ccc(N)c5ccccc54)ccc2C3)c2ccccc12 CHEMBL341203 CCCCCCCCn1cc(/C=[N+](\[O-])C(C)(C)C)nn1 CHEMBL3260138 Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccc([N+](=O)[O-])cc1 CHEMBL1183787 COc1ccc(-[n+]2noc([O-])n2)cc1 CHEMBL38070 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(C3CC3)c2C1=O)C(F)(F)F CHEMBL5177397 COc1cc2c(cc1O)[C@@H]1CCc3cc(OC)c(OC)c(OC)c3[C@H]2CN1S(C)(=O)=O CHEMBL2032099 Cc1c(C(=O)Nc2ccccc2)[n+]([O-])c2cc(CN(C)C/C=C/c3ccccc3)ccc2[n+]1[O-] CHEMBL1165004 [N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C(=O)O CHEMBL2151959 C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(NC(C)=O)cc1 CHEMBL1549525 COc1cccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c1 CHEMBL1087561 +CCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5173627 CCCCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 CHEMBL2079792 CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)N=[N+]=[N-])cc1 CHEMBL344459 CN(C)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+]3(C)CCOCC3)cc12 CHEMBL4116186 @@ -14314,6 +15158,7 @@ O=C(/C=C(\[O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F CHEMBL302553 COc1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)cc1 CHEMBL273001 CCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)N=[N+]=[N-])cc1 CHEMBL1684906 [N-]=[N+]=NC(CI)c1cn(CCC(CO)CO)c(=O)[nH]c1=O CHEMBL131746 +[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O CHEMBL5177766 C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCCC#N)nn1 CHEMBL4445361 CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C CHEMBL1182089 Cc1n2nc(N)sc2n[n+]1CC(=O)c1ccccc1 CHEMBL1965810 @@ -14331,7 +15176,7 @@ CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[S+](=N)([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1ccccn1 CHEMBL4300522 COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc1 CHEMBL2435022 COc1ccc(C(=O)OC[C@H]2O[C@@H](O[C@]34C[C@@H]5C(=O)C[C@]3(C)O[C@H](OC)[C@]54COC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 CHEMBL3104792 -CO[C@]12C=C(c3c4[nH]c5ccccc5c4cc[n+]3C)C3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21 CHEMBL1186229 +CO[C@]12C=C(c3c4[nH]c5ccccc5c4cc[n+]3C)C3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 CHEMBL1186229 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCBr)cc1 CHEMBL1875556 COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1 CHEMBL4445589 [N-]=[N+]=C1C=CC(=O)C=C1 CHEMBL303169 @@ -14341,9 +15186,10 @@ CC1=C(I)C(C)=[N+]2C1=C(c1c(Cl)cccc1Cl)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL4285799 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCN=[N+]=[N-])CCC[C@@H]3[C@H]12 CHEMBL439933 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCN=[N+]=[N-])CCC[C@@H]3[C@H]12 CHEMBL1207796 Cn1cccc1/C=C/c1cccc[n+]1C CHEMBL1929112 +[N-]=[N+]=Nc1ccc2[nH]cc(CCNC(=O)CC(=O)CCc3ccc(O)cc3)c2c1 CHEMBL4859644 +Cn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21 CHEMBL2070344 COC(=O)C(/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1 CHEMBL325732 Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1 CHEMBL2106604 -Cn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21 CHEMBL2070344 CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL2415078 [N-]=[N+]=Nc1ncnc2c1sc(=S)n2-c1ccccc1 CHEMBL1968736 C[C@@]1(C(F)(F)F)CN(c2cccc[n+]2[O-])c2cc(S(=O)(=O)c3ccccc3)ccc2O1 CHEMBL171458 @@ -14363,6 +15209,7 @@ Oc1cccc(NCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)c1 CHEMBL2441703 Cc1ccc(C[n+]2ccn(Cc3c4c(cc5c3OCC5)OCC4)c2)cc1 CHEMBL4117754 Cn1c(=O)c2c(ncn2CCOCCOCCOCCN=[N+]=[N-])n(C)c1=O CHEMBL601729 Cc1c2[nH]c3ccccc3c2cc[n+]1C CHEMBL295759 +CC(C)Cn1c[n+](CC(=O)c2ccco2)c2c1C(=O)c1ccccc1C2=O CHEMBL4876539 COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)C12CC3CC(CC(C3)C1)C2 CHEMBL4300397 COc1ccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)cc1OC CHEMBL2417921 CN(C)c1ccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)cc(-c3ccc(N(C)C)cc3)[s+]2)cc1 CHEMBL2087783 @@ -14399,6 +15246,7 @@ C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(CCN=[N+]=[N-])s2)[C@@H](O)[C@H](O)[C@@H]1O CHEMB Nc1ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)[n+]1[O-] CHEMBL195461 COCc1nc2c(OC)ccc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)c2[nH]1 CHEMBL94255 COc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 CHEMBL516069 +CC(C)Cn1c[n+](CC(=O)c2cccs2)c2c1C(=O)c1ccccc1C2=O CHEMBL4848319 [C-]#[N+]c1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 CHEMBL3914387 Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1254469 NC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-] CHEMBL1517856 @@ -14421,6 +15269,7 @@ N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL2430632 C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21 CHEMBL3425894 C=CCn1cc[n+](C)c1 CHEMBL3182257 CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21 CHEMBL403391 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](CC(=O)c3cccs3)CCCN21 CHEMBL4859729 CCN(CC)c1ccc(/C=C/C(=O)c2cccc(N=[N+]=[N-])c2)cc1 CHEMBL3313939 C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O CHEMBL149542 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(F)cc1 CHEMBL3248136 @@ -14436,8 +15285,8 @@ CCOC(=O)[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc CCOC(=O)[C@H](NP(=O)(OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1)C(C)C CHEMBL1254510 COc1ccc([C@@H]2[C@H](CCN=[N+]=[N-])C(=O)N2c2ccccc2)cc1 CHEMBL1076121 CCCCCCCC[n+]1ccn(C)c1 CHEMBL595682 -C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105045 -C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3105034 +C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105045 +C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL3105034 C[n+]1c(C#Cc2ccccc2)n(CC#Cc2ccccc2)c2ccccc21 CHEMBL314441 CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[te+]1 CHEMBL2087761 Cc1ccc([S+](N)([O-])=NC(=O)Nc2ccc(O)cc2)cc1 CHEMBL1627225 @@ -14445,6 +15294,7 @@ COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c([C@H]2Sc3ccccc3N(CCCCN=[N+]=[N-])C2=O)c1 CH CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-] CHEMBL342161 CC1(C)N(O)C(c2ccc(OCCNC(=O)C[C@H](N)C(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL507183 [O-][I+3]([O-])([O-])O CHEMBL1161637 +CCCCn1c2c([n+](C3CCCCCCC3)c1C)C(=O)c1ccccc1C2=O CHEMBL4864596 N#Cc1c(N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL300090 Cc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL2430069 CN(C)c1ccc2c(-c3ccc(C(N)=O)s3)c3ccc(=[N+](C)C)cc-3sc2c1 CHEMBL524129 @@ -14457,32 +15307,37 @@ CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1 CHEMBL189546 COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C CHEMBL1323872 CCSc1nc(N2CCCC2)s[s+]1 CHEMBL2003958 CCCCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4116811 +C/C(=C/c1scc(-c2ccccc2)[n+]1-c1ccccc1)Nc1ccc(C)cc1 CHEMBL4959419 COC(=O)c1cc2c3ccccc3[nH]c2c2cn(CCc3ccccc3)c[n+]12 CHEMBL3426210 Cc1c(Cc2ccccc2)c(Cc2ccccc2)c(C)[s+]1[O-] CHEMBL1994855 CC[n+]1c2ccnc(O)c2c(C)c2c3cc(OC)ccc3[nH]c21 CHEMBL392849 +[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1 CHEMBL5093073 +[N-]=[N+]=Nc1ccc(C(=O)N[C@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1 CHEMBL5078842 CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C3CC3)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1 CHEMBL3919722 CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1 CHEMBL4587763 [N-]=[N+]=NCC#Cc1ccccc1C#CCS(=O)c1c(F)c(F)c(F)c(F)c1F CHEMBL4202480 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 CHEMBL3559610 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1ccc(=O)[nH]c1=O CHEMBL3559610 CC(C)OC(=O)CNP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL562993 CCCCCC#CC[n+]1ccn(CCCCCCCCCCCC)c1C CHEMBL1683610 O=[N+]([O-])c1cc[n+]([O-])c(NCCCCCCCCCCNc2cc([N+](=O)[O-])cc[n+]2[O-])c1 CHEMBL156474 -O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL258765 O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1 CHEMBL4098488 +O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL258765 COc1ccc(CC(=O)[N-]c2c([N+]#N)c(C)nn2C)cc1 CHEMBL2152845 COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12 CHEMBL1994588 COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12 CHEMBL3559488 +COc1ccc(CNc2c(OC)ccc3cc4[n+](cc23)CCc2cc(OC)c(OC)cc2-4)c(OC)c1 CHEMBL5177390 COc1ccccc1-n1c(-c2ccccc2)c[n+]2c1CCc1ccccc1-2 CHEMBL1525599 +Cc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n(C)c2N)cc1 CHEMBL4920633 CCN1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC CHEMBL154643 C[n+]1ccc(Nc2ccc(Cc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 CHEMBL37195 +C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL342378 [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-] CHEMBL2057828 Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)N=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL224249 CC(C)C[B-]1(O)OCc2cc([C@@H](O)C[NH2+]C(C)(C)C)ccc2O1 CHEMBL3393402 -C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CHEMBL342378 CC(=O)NCC(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL211675 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928556 O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1 CHEMBL2409264 -CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 CHEMBL3091725 +CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1 CHEMBL3091725 CCOc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-] CHEMBL1991113 CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)NC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O CHEMBL523018 S=c1[n-]c(=S)[n-]c(=S)[n-]1 CHEMBL3183151 @@ -14519,8 +15374,9 @@ COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)cc3)CCCCC2)cc1 CHEMBL426347 CCc1n[n+]([O-])c2ccc(OCCN3CCCCC3)cc2[n+]1[O-] CHEMBL394944 Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1 CHEMBL4087773 COc1ccc2cc(C(C)C(=O)N3CCN(/[N+]([O-])=N/Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC3)ccc2c1 CHEMBL271683 +COc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5172752 Cc1n(CC=C(c2cc3ccccc3o2)c2cc3ccccc3o2)c2ccccc2[n+]1CC(=O)c1ccccc1 CHEMBL4781116 -C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)C=CC[C@@H]21 CHEMBL476305 +C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@H]2CC=C[C@@H](C)[C@]2(C)CC[C@H]1C CHEMBL476305 N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 CHEMBL3628127 COc1ccc(Cl)c(CNc2nc(N=[N+]=[N-])nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 CHEMBL386698 CC(=O)OCC1c2c(C)c(Br)c(C)n2[B-](F)(F)[N+]2=C(C)C(Br)=C(C)C12 CHEMBL4278437 @@ -14536,7 +15392,8 @@ CCOC(=O)CN(C)P(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H] CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N=[N+]=[N-])cc3)c2)CC1 CHEMBL3701803 COCCc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] CHEMBL241639 Cc1cn(CCC2CCCCC2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL102635 -C[n+]1nn(Cc2ccc(Cl)c(Cl)c2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4762100 +C[n+]1nn(Cc2ccc(Cl)c(Cl)c2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4762100 +COc1cccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n(C)c2N)c1 CHEMBL4983913 COC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1 CHEMBL4531533 C[n+]1c(/C=C/c2ccc(/C=N/NC3=NCCN3)cc2)cn2ccccc21 CHEMBL317417 Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)cc1 CHEMBL3086821 @@ -14552,6 +15409,7 @@ CN(C)CCNC(=O)COc1ccc2oc3c(NCCN(C)C)c4ccccc4[n+](C)c3c2c1 CHEMBL4116829 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 CHEMBL128374 Cc1cc(C)c(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(-c3ccc(N(C)C)cc3)c2)c(C)c1 CHEMBL457022 CSC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 CHEMBL319908 +COc1ccc(C(=O)C[n+]2cn(C)c3c2C(=O)c2ccccc2C3=O)cc1 CHEMBL4873262 [N-]=[N+]=NC1(c2ccccc2)C(=O)Nc2ccccc2C1=O CHEMBL2001623 Cc1c[n+](Cc2ccc(-c3ccc(C[n+]4cc(C)c(N)c5ccccc54)cc3)cc2)c2ccccc2c1N CHEMBL364075 Cc1nnc[n+]([O-])c1/C=C/c1ccc([N+](=O)[O-])s1 CHEMBL1632537 @@ -14566,6 +15424,7 @@ CCOC(=O)[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1N=[N+]=[N-] Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCNc2ccnc3cc(Cl)ccc23)c1=O CHEMBL2071260 CC(COCn1cc[n+](C)c1/C=N/O)[N+](=O)[O-] CHEMBL27906 Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL2046912 +Cc1ccc(C(=O)O)cc1-n1c(=O)c2cc3[o+]c4ccccc4c4ccccc4[o+]c3cc2c1=O CHEMBL5008417 C[S+](C)[c-]1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O CHEMBL3438479 COc1cc2c(cc1C)[n+]([O-])nc(N[C@@H]1C[C@H]3CC[C@@H]1C3)[n+]2[O-] CHEMBL2153350 O/C(=C(\C([S-])=NCc1ccco1)[n+]1ccccc1)c1ccccc1Br CHEMBL1418857 @@ -14578,16 +15437,19 @@ Cc1cc(N(C)C)cc(C)c1N=Nc1cc[n+]([O-])cc1 CHEMBL1884871 O=C(C[n+]1cn(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccccc1 CHEMBL2408550 CCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338379 CCn1c(=O)/c(=C2\Sc3ccc(C(F)(F)F)cc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091959 +Oc1cccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 CHEMBL4855342 COc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1 CHEMBL1438945 +CNCCCN(C)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL5180410 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)c1ccccc1)c(C)[n+]2[O-] CHEMBL1774806 CN(C)c1cc[n+](CCOc2ccc(-c3cc(=S)ss3)cc2)cc1 CHEMBL1170976 N#[N+]c1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1 CHEMBL138491 O=C(NCc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] CHEMBL1254547 +COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1 CHEMBL4866012 CCOC(=O)CCNc1cc2oc3cc(=[N+](C)C)ccc-3nc2c2ccccc12 CHEMBL260194 COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)n(CCCCCCBr)c2=O)CC1N=[N+]=[N-])Oc1ccccc1 CHEMBL149382 Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(Cl)cc1)c(C#N)[n+]2[O-] CHEMBL508769 -[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(C)C(N)=N1)[C@]1(C2)C[C@H](C)[C@@H](OC)[C@H](C)C1 CHEMBL3977074 -C[C@]1(N=[N+]=[N-])[C@H](c2cnn3c(N)ncnc23)O[C@H](CO)[C@H]1O CHEMBL4107423 +[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(C)C(N)=N1)[C@@]1(C2)C[C@@H](C)[C@H](OC)[C@@H](C)C1 CHEMBL3977074 +C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@H]1c1cnn2c(N)ncnc12 CHEMBL4107423 [N-]=[N+]=NCC/C(=C(\c1ccccc1)c1ccc(OCCO)cc1)c1ccccc1 CHEMBL3330028 [C-]#[N+]c1ccc(N[C@@H](c2nc(-c3ccccc3)no2)[C@@H](C)O)c(C)c1Cl CHEMBL3640909 [C-]#[N+][C@H]1C[C@@H]([N+]2(C)CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 CHEMBL3902006 @@ -14622,9 +15484,9 @@ CCCCCCCCN/C(NCc1ccc(O)c(OC)c1)=[S+]\C CHEMBL312574 COc1ccc2cc3[n+](cc2c1NCc1ccccc1)CCc1cc2c(cc1-3)OCO2 CHEMBL1915195 Nc1cccc(OCc2ccc(-c3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1 CHEMBL2441696 C[n+]1c2ccccc2c(Nc2ccccc2)c2ccc([N+](=O)[O-])cc21 CHEMBL3276567 +O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1 CHEMBL4278413 CCOc1nc(C(F)(F)F)c(CS(C)(=O)=NC#N)s1 CHEMBL2229001 CN(C)c1n2c3cc([N+](=O)[O-])ccc3[n+]3c(N(C)C)n4ccccc4c3c2c2cccc[n+]12 CHEMBL3350636 -O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1 CHEMBL4278413 [N-]=[N+]=CC(=O)C1(C(=O)C=[N+]=[N-])CC1 CHEMBL1988224 O=C1CN(/N=C/c2ncc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]1 CHEMBL312827 [N-]=[N+]=N[C@@H]1C(n2ccc(N)nc2=O)[Se][C@H](CO)[C@H]1O CHEMBL3298178 @@ -14668,13 +15530,16 @@ CCCCCCCCCCCCO[C@H](C)COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N CCCCCCCCCCCCO[C@@H](C)COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL2111759 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(F)cc2)cc1 CHEMBL3318405 CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5cc(N)ccc45)cc3N)cc2)cc1 CHEMBL3230794 +C=Cc1ccc(C[n+]2cn(Cc3c(C)c(C)cc(C)c3C)c3ccccc32)cc1 CHEMBL5176804 Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 CHEMBL4519833 +[N-]=[N+]=Nc1ccc(NCCCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 CHEMBL5188815 CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2cccc21 CHEMBL1495974 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(F)(F)F)cc3)[C@H]2SC1 CHEMBL143607 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL578478 CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2cc[n+](C)cc2)CC1 CHEMBL195901 Cc1ccc(C(N)=O)c(N)[n+]1[O-] CHEMBL3110054 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)N3CCCCC3)O2)c(=O)[nH]c1=O CHEMBL335818 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 CHEMBL2234910 COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2 CHEMBL4116329 CC(C)(C)C#CCn1c(/C=[N+](\[O-])C2CCCCC2)nc2ccccc21 CHEMBL1397519 Fc1ccc(OCc2nnc([S-])n2Cc2ccc(-c3ccccc3)cc2)cc1 CHEMBL1270177 @@ -14692,19 +15557,22 @@ CN(C)CCNc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL521507 CCCCCC[n+]1c(-c2ccccc2)csc1Nc1ccccc1 CHEMBL1362685 COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC1=[N+]3C(=Cc4cccn4[B-]3(F)F)C=C1)CC2 CHEMBL505144 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)Sc2ccc(F)cc21 CHEMBL3220278 +COc1ccc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)cc1 CHEMBL5205803 CC[C@@H](C(N)=O)N1CC(c2ccc(N=[N+]=[N-])cc2)CC1=O CHEMBL3954536 O=[Te](=O)([O-])[O-] CHEMBL471869 O=[Te](=O)(O)O CHEMBL2097021 O=Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 CHEMBL4782265 -CC(=O)N1C[C@@H]2C[C@H](C1)N2c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1 CHEMBL3893198 +CC(=O)N1C[C@H]2C[C@@H](C1)N2c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1 CHEMBL3893198 [N-]=[N+]=NCc1ccc(-c2ccccc2)cc1 CHEMBL3236169 CC1(C)N(O)C(c2ccc(OCC(=O)O)cc2)=[N+]([O-])C1(C)C CHEMBL131937 Cc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C[n+]3cc[nH]c3C)ccc2O)c1 CHEMBL3139901 Cn1c(=O)/c(=C/N=c2n(C)c3ccccc3n2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C CHEMBL1197333 +Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2cccc(Br)c2)c1N CHEMBL4932370 COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1 CHEMBL4571441 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)OCCCCCCO)O2)c(=O)[nH]c1=O CHEMBL102827 -[N-]=[N+]=N[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OP(=O)(O)O CHEMBL3706411 +[N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O CHEMBL3706411 CSc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392146 +Cn1cc[n+](CCCCCCCCOc2ccc(C(=O)/C=C/c3ccco3)cc2)c1 CHEMBL5193371 Nc1nc2c(c(=O)[nH]1)[n+](CCCc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL2046903 C[C@H](c1ccccc1)n1cncc1C(=O)N=[N+]=[N-] CHEMBL483019 CC(c1ccccc1)n1cncc1C(=O)N=[N+]=[N-] CHEMBL493385 @@ -14722,6 +15590,7 @@ CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(F)cc3)[n+](C)c3ccccc32)C1 CHEMBL1430757 CSC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL69189 CCOC(=O)Oc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-] CHEMBL4788721 CCOC(=O)Cn1c2ccccc2[n+]2c(C(=O)OCC)c3c(cc12)-c1cccc2cccc-3c12 CHEMBL321091 +C/[N+]([O-])=C/c1ccc([N+](=O)[O-])o1 CHEMBL4860087 C/[N+]([O-])=C\c1ccc([N+](=O)[O-])o1 CHEMBL1302283 [N-]=[N+]=NCC1Cc2c(ccc3ccccc23)O1 CHEMBL582942 CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1460522 @@ -14730,9 +15599,10 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C[Se]c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O CHEMBL3 Cc1ccc(-[n+]2cc([O-])on2)cc1 CHEMBL1985793 CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O CHEMBL4205635 Cn1cccc1/C=C/c1cc[n+](C)cc1 CHEMBL1929113 +CC[n+]1c(/C=C/c2ccc3c(c2)c2ccccc2n3CCCCn2ccnc2)sc2ccccc21 CHEMBL5183328 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccc(F)cc4)cc3)[C@H]2SC1 CHEMBL357861 -Cc1cn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1 CHEMBL336701 CCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)c(N)nc1N CHEMBL3230803 +Cc1cn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1 CHEMBL336701 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccco1)[n+]2[O-] CHEMBL2430635 Cc1cc2c(cc1C)[n+](Cc1ccc3ccccc3c1)cn2Cc1c2c(cc3c1OCC3)OCC2 CHEMBL4117683 CCn1c(/C=C/C=C/N2CCCC2)[n+](CC)c2nc3ccccc3nc21 CHEMBL296134 @@ -14740,7 +15610,6 @@ COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL3350554 CCCCCCCCCC(=O)Oc1ccc(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 CHEMBL3597182 O=C1CC[N+]2=Cc3ccccc3O[B-]2(c2ccccc2)O1 CHEMBL2311002 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 CHEMBL2234910 CC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 CHEMBL1928548 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)Sc2ccccc21 CHEMBL3220267 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(CCC#N)c2nc[nH]/c(=N\OCc3ccccc3)c21 CHEMBL233698 @@ -14752,7 +15621,7 @@ CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1OC(=O)C(C)C CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)[C@@]4(C)CC[C@@H]32)C1 CHEMBL4437839 CCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1 CHEMBL2031406 O=C1CC2(CCC(O)C2)CC(=O)N1CCCCN1CCN(c2n[s+]([O-])c3ccccc23)CC1 CHEMBL109613 -CC1=C2C=C(C(C)NC(=O)N=[N+]=[N-])CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35 CHEMBL4646364 +CC1=C2C=C(C(C)NC(=O)N=[N+]=[N-])CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12 CHEMBL4646364 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]c1=O CHEMBL279942 Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928572 COc1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc32)cc1 CHEMBL601285 @@ -14784,9 +15653,11 @@ CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1 CHEMBL1198317 CC(=O)Nc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-] CHEMBL252491 [O-][n+]1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cc1 CHEMBL449200 COc1ccc2ncn(CC(c3cc4ccccc4o3)[n+]3ccn(C)c3)c(=O)c2c1 CHEMBL4451710 +Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CNC(=O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5172570 CCCCc1nc(-c2nccc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL99207 -C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc(Cl)c1)CC2 CHEMBL4299926 C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C\c1cccc(Cl)c1)CC2 CHEMBL4301978 +C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc(Cl)c1)CC2 CHEMBL4299926 +O=I(=O)c1ccc(I(=O)=O)cc1 CHEMBL118312 C/C(=N\N=C(/S)N1CCSCC1)c1cccc[n+]1[O-] CHEMBL426764 COc1ccc(Nc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1 CHEMBL4301941 N#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccccc1 CHEMBL1165841 @@ -14806,25 +15677,30 @@ CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)n3n[n+](C)nc3n2)cc1 CHEMBL591862 CN(C)CCNc1nc(/C=C/c2ccc(N=[N+]=[N-])cc2)nc2cc3ccccc3cc12 CHEMBL3425706 CSc1c(Cl)[n+]([O-])nn1-c1ccccc1 CHEMBL2071037 CC[n+]1c(/C=C/c2ccc(N(CCCl)CCCl)cc2)ccc2cc(Br)ccc21 CHEMBL2006586 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@H](C)[C@@](C)([N+]#[C-])[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL353048 +[C-]#[N+][C@]1(C)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)([N+]#[C-])[C@H]4CC[C@H]1[C@@H]2[C@H]34 CHEMBL353048 CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O CHEMBL1229154 [N-]=[N+]=N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CCC1 CHEMBL3330845 [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CCC1 CHEMBL3558311 CC1(C)C(Cc2ccccc2)C(=[N+]2CCCC2)C=CN1Cc1ccc([N+](=O)[O-])cc1 CHEMBL4797554 +Cc1ccc(NCc2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1 CHEMBL4926300 CN(c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1 CHEMBL187601 +[N-]=[N+]=NCCOCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O CHEMBL5084947 Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 CHEMBL1085167 COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\CCNCCNCC/N=C\2 CHEMBL1981006 +CCOC(=O)c1c(C)[n+]([O-])c2cc(-n3cncn3)c(F)cc2[n+]1[O-] CHEMBL4864111 CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2cccc3ccccc23)n1 CHEMBL430789 CSc1nc(SC)c2c(CN=[N+]=[N-])c(Br)n(Cc3ccccc3)c2n1 CHEMBL1964863 Cc1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1N=[N+]=[N-] CHEMBL1994688 C[n+]1cc2c(c3ccccc31)Nc1ccc(O)cc1S2 CHEMBL1278064 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2 CHEMBL3654387 COc1cc(-c2cccc(OC)c2OC)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C CHEMBL4441116 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C=CC5=CC(=O)C(OCc6cn(Cc7ccc(CN=[N+]=[N-])cc7)nn6)=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL3604675 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C=CC5=CC(=O)C(OCc6cn(Cc7ccc(CN=[N+]=[N-])cc7)nn6)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL3604675 +C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2 CHEMBL1476362 C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(CCO)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br CHEMBL3648081 Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)cc1 CHEMBL2282166 COc1cc(F)ccc1-c1nc(Nc2cc(C)cc(CS(C)(=O)=NC#N)c2)ncc1F CHEMBL3953160 COC(=O)c1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2Cc2ccc(C(F)(F)F)cc2)cc1 CHEMBL4536839 +Cn1c[n+](CC(=O)c2ccccc2[N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O CHEMBL4875974 Oc1cc2ccc1-c1c(ccc(CN3CCCCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCCCC3)c1O)CC2 CHEMBL4292033 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928541 CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 CHEMBL1557243 @@ -14846,11 +15722,12 @@ CCCCCCCCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Cl CHEMBL138646 Cc1ccc(C(=O)Cn2ccc[n+]2C)cc1 CHEMBL307212 Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N3CCSC3)cc1)[n+]2C CHEMBL105463 C[n+]1cn(-c2ccc(-c3ccc(-n4c[n+](C)c5ccccc54)cc3)cc2)c2ccccc21 CHEMBL1923821 -[C-]#[N+][C@H]1[C@@](C)(C=C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)[C@@]12O CHEMBL552445 +[C-]#[N+][C@H]1[C@@](C)(C=C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)[C@]21O CHEMBL552445 C[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)cc3)ncn2)cc1 CHEMBL4445207 CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL248848 Cc1c(C(=O)C/C(=N/NC(=O)C[n+]2ccccc2)C(=O)Nc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1972388 Cc1c(C(=O)CSc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3828239 +COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NC(=O)c4ccccc4)c3c[n+]1CC2 CHEMBL5186178 CCCn1c(=O)n(Cc2ccc(N=[N+]=[N-])c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21 CHEMBL162558 c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1 CHEMBL372667 Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1-c1ccccn1 CHEMBL3985845 @@ -14858,6 +15735,7 @@ Cc1cc(C)c2c(C[n+]3ccn(C)c3)cc(=O)oc2c1 CHEMBL3760153 c1ccc(Nc2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)c4)c3)c3ccccc23)cc1 CHEMBL1181790 NCCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2[n+]1[O-] CHEMBL1378445 Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCc1c[nH]cn1 CHEMBL4636487 +O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1cccc2c1N=S=N2 CHEMBL4937600 C[n+]1c(-c2ccc(/C=N/Nc3nc(N)nc(N)n3)cc2)cn2ccccc21 CHEMBL318144 [C-]#[N+]c1c(OC)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C CHEMBL3659146 CCC1(Br)C(=O)NC(=O)N(C2CC(O)C(CO)O2)C1N=[N+]=[N-] CHEMBL1996307 @@ -14872,6 +15750,7 @@ CC(C)OC[n+]1ccn(C)c1/C=N/O CHEMBL288316 COc1cc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)cc(OC)c1O CHEMBL3425882 CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)n(-c2ccccc2)c2ccc(C)cc21 CHEMBL600750 CN(NCCCc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-])NCCCc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL138579 +CCN(CC)CCCN1/C(=C/c2c3ccccc3[n+](C)c3c2oc2ccccc23)Sc2ccccc21 CHEMBL5185948 [C-]#[N+]c1ccc(N[C@H](CO)c2nnc(-c3ccccc3)o2)c(C)c1Cl CHEMBL3640836 [C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1 CHEMBL3913920 c1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1 CHEMBL4748826 @@ -14889,7 +15768,7 @@ C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(NC CNC(=O)NCCOCC[n+]1ccc2c(C(=O)OC)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL3920781 CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCc2ccccc2)cc1 CHEMBL1945456 [O-][s+]1cc(Oc2ccc(Cl)cc2)c2ccccc21 CHEMBL593077 -CC(C)O[C@@H]1[C@@H](CO[PH](=O)[O-])O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C CHEMBL3350705 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](C)c2c(=O)[nH]c(N)nc21 CHEMBL3350705 Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C CHEMBL3391813 CCCCCCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1 CHEMBL1852746 Nc1cc[n+](CCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 CHEMBL120592 @@ -14916,6 +15795,7 @@ Cc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2 CHEMBL1337346 CC1(C)N(O)C(c2ccc([N+](=O)[O-])cc2)=[N+]([O-])C1(C)C CHEMBL448366 Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)c(N)c2)c2cc(N)ccc2[n+]1C CHEMBL3230795 Oc1cc2ccc1Oc1cc(cc(O)c1O)CCc1ccc(c(O)c1)-c1c(O)cccc1CC2 CHEMBL3819483 +CCCCCC[n+]1ccn(-c2ccc(/C=C/c3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1 CHEMBL5222762 CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(-c3nnn[n-]3)c2)c1O CHEMBL3545302 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCC(=O)OCSc3ccccc3CNCCC(N)=O)O2)c(=O)[nH]c1=O CHEMBL4741613 CCOC(=O)Cc1c(C(=O)OCC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1983608 @@ -14925,6 +15805,7 @@ Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4c[n+]([BH2-]C#N)c5c(=O)[nH]c(N)nc54)OC3CO)O2)c( Cc1c(C(=O)/C=C/c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL498090 [O-][s+]1c2ccccc2c2cc(N(CCCl)CCCl)ccc21 CHEMBL338722 CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1 CHEMBL609027 +CCCCCCCCCCCCCCC1(O)c2ccccc2C2=[N+](C)CCCN21 CHEMBL4853035 CC1=C(S(=O)(=O)[O-])C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(S(=O)(=O)[O-])c(C)n1[B-]2(F)F CHEMBL1091490 CC1=C(S(=O)(=O)O)C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(S(=O)(=O)O)c(C)n1[B-]2(F)F CHEMBL2097026 [N-]=[N+]=NC1Cc2c(-c3ccccc3Cl)cccc2N(c2c(Cl)cccc2Cl)C1=O CHEMBL255608 @@ -14951,7 +15832,7 @@ C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2c(N=[N+]=[N-])c(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O C[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21 CHEMBL2207756 Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c12 CHEMBL2298809 CC(C)(C)/[N+]([O-])=C/c1cn(-c2ccc(F)cc2)nn1 CHEMBL3260135 -[N-]=[N+]=N[IH2]1OC(=O)c2ccccc21 CHEMBL1980112 +[N-]=[N+]=NI1OC(=O)c2ccccc21 CHEMBL1980112 [C-]#[N+]c1ccc2c(c1)Cc1ccccc1-2 CHEMBL75038 CN1C=C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc21 CHEMBL4459474 CCc1cc2c3c(cc[n+]2nc1CC)c1ccc(OC)cc1n3CCCI CHEMBL3407734 @@ -14964,6 +15845,7 @@ CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccnc(Cl)n2)CC1 CHEMBL211834 CCCC(=O)N(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 CHEMBL1535353 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL298640 COc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1 CHEMBL4464221 +Cc1c(C)[n+]([O-])c([C@H](c2ccco2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4987709 CCN(CC)CCNc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL138480 Cc1ccc(CCN2CCC(N=[N+]=[N-])CC2)cc1 CHEMBL3086779 Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCN(C)C)C(=O)C2=O CHEMBL4103883 @@ -14982,7 +15864,7 @@ Cc1nn(C)c(C)c1/[N+]([O-])=N/C#N CHEMBL1779310 O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1 CHEMBL3314284 C[n+]1c2ccccc2c(Cl)c2[nH]c3cccc(F)c3c21 CHEMBL450876 Oc1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12 CHEMBL447910 -C[n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CCC1[C@]1(C[C@@H]4/C=C\CCCCN4[C@@H]21)C3 CHEMBL443420 +C[n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CCC1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3 CHEMBL443420 O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1774879 [N-]=[N+]=Nc1c(Cl)c(=O)n(-c2ccccc2)c2ccccc12 CHEMBL1980730 CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](c1ccc(Cl)c(Cl)c1)C2 CHEMBL99354 @@ -14990,24 +15872,26 @@ CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] CHEMBL1082643 Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCC3)o1 CHEMBL1351894 COc1cccc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)c1 CHEMBL4533785 CC(C)(C)c1ccnc(/N=C2\[N-]/C(=N\c3cc(C(C)(C)C)ccn3)c3ccccc32)c1 CHEMBL2028310 +C/[N+]([O-])=C\c1ccc([N+](=O)[O-])cc1 CHEMBL4872421 COc1ccc(C(=O)C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1 CHEMBL2021723 Cc1ccc(-n2cc(-c3ccccc3)[n+](Cc3ccccc3)n2)cc1 CHEMBL4302395 +Cc1cc(C)cc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)c1 CHEMBL5184952 CN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21 CHEMBL4476780 CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[n+](C)c2c1 CHEMBL106419 -CCC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3330846 -CCC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO CHEMBL3558312 +CCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-] CHEMBL3330846 +CCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-] CHEMBL3558312 Cc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-] CHEMBL239533 [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-] CHEMBL20342 C[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1 CHEMBL1923945 c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 CHEMBL6207 Cc1cc(-c2ccn3nc(N)c(-c4cnn(CCO)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL4798877 CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F CHEMBL1928724 -CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])cc2)C(=O)N[C@H]1C(=O)O CHEMBL2371216 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)cc2)cc1 CHEMBL2385836 +CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1 CHEMBL2371216 Cc1cc(C[n+]2cc(Cl)ccc2N)c2ncccc2c1 CHEMBL1490986 [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN4CCC4=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 CHEMBL1928146 [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CCSC(N)=N2)C2(CCC(OC)CC2)O3)c1 CHEMBL3955360 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(O)nc(N)nc43)[C@@H]2O1 CHEMBL3559606 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1cnc2c(O)nc(N)nc21 CHEMBL3559606 COc1cc(/C=C\c2ccc(C)c(N=[N+]=[N-])c2)cc(OC)c1OC CHEMBL2298917 COC(=O)c1c(C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] CHEMBL367091 COCCOC(=O)C(C)=[N+]=[N-] CHEMBL1982279 @@ -15015,7 +15899,7 @@ CCCCn1cc[n+](C)c1C CHEMBL3183575 O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCC1 CHEMBL1851821 CCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] CHEMBL296065 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1 CHEMBL3318392 -[N-]=[N+]=N[C@@H]1[C@H]2COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O[C@H]1[C@H](n1cnc4c(=O)[nH]c(N)nc41)O2)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O CHEMBL4556279 +[N-]=[N+]=N[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21 CHEMBL4556279 Cc1ccc(C)c2c1CC(CN=[N+]=[N-])O2 CHEMBL572976 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-] CHEMBL429661 [O-][n+]1nc2c(Cl)cnn2c2cc(Oc3ccccc3)ccc21 CHEMBL564861 @@ -15023,16 +15907,18 @@ O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)c1 CHEMBL1991134 Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P+]([O-])(N3CC3)N3CC3)O2)c(=O)[nH]c1=O CHEMBL3143622 CC(=O)OC(COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])CN1CCCCC1 CHEMBL2009491 CCCCCC#CC[n+]1ccn(CCCCCCCCC[Si](C)(C)C)c1 CHEMBL1683620 +C[n+]1ccc(-c2c3nc(cc4ccc(cc5nc(c(-c6cc[n+](C)cc6)c6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1 CHEMBL3093850 CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2cc[n+](C)c(Cl)c2)n2c1CCC2 CHEMBL45381 +CCN(CC)CCCNC(=O)c1ccc(-c2c3cccc(OC)c3[n+](C)c3c2[nH]c2c(OC)cccc23)cc1 CHEMBL5175031 CNC(=O)c1ccccc1[S+]1c2cccc3cccc(c23)C(=O)N1C CHEMBL2009495 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O CHEMBL4216953 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O CHEMBL4302662 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O CHEMBL1830971 CCOc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] CHEMBL4454308 -C[n+]1ccc(-c2c3nc(cc4ccc(cc5nc(c(-c6cc[n+](C)cc6)c6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1 CHEMBL3093850 +CC(C)C(=O)OCOC(=O)c1c(F)ccc2c1O[B-](O)(O)[C@@H]1C[C@H]21 CHEMBL5221163 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O CHEMBL3350999 -CC(C)O[C@@H]1[C@@H](CO[PH](=O)[O-])O[C@@H](n2c[n+](Cc3ccccc3)c3c(=O)[nH]c([NH-])nc32)[C@@H]1OC(C)C CHEMBL2367725 -CC(C)O[C@@H]1[C@@H](CO[PH](=O)[O-])O[C@@H](n2c[n+](Cc3ccccc3)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C CHEMBL4301167 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccc2)c2c(=O)[nH]c([NH-])nc21 CHEMBL2367725 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccc2)c2c(=O)[nH]c(N)nc21 CHEMBL4301167 C[n+]1ccn(CCCCCCCCCCCCCCn2cc[n+](C)c2)c1 CHEMBL1923928 Cc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C CHEMBL2164699 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO CHEMBL592275 @@ -15047,7 +15933,7 @@ Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(Br)cc1)cn2CC(=O)N1CCC2(C)c3ccccc3N(C)C12 CHEMBL374 [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21 CHEMBL2368600 C[n+]1n[nH]nc1C(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(C)(C)C CHEMBL4110908 CN(C)CCNc1c2ccccc2[n+](C)c2c1oc1ccc(OCC[N+](C)(C)C)cc12 CHEMBL4069593 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5ccccc5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C CHEMBL4552687 +CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](CC(=O)c5ccccc5)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C CHEMBL4552687 Cc1c(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL3306980 C[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL558884 CCCCCCCC(=O)NCC(C)(C)/[N+]([O-])=C/c1ccc(C(=O)NCC(=O)NC(CO)(CO)CO)cc1 CHEMBL244557 @@ -15064,6 +15950,7 @@ Cc1n(C)cc[n+]1Cc1nc2ccccc2[nH]1 CHEMBL3760160 [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)c1 CHEMBL469544 Cc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1 CHEMBL2386179 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccsc2)cc1)C3 CHEMBL61529 +CN1CCN(c2cc3c(cc2F)no[n+]3[O-])CC1 CHEMBL5016906 COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F CHEMBL4585465 COc1ccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1 CHEMBL3318396 Cc1c(C(=O)N/N=C/c2c(-c3ccccc3)no[n+]2[O-])no[n+]1[O-] CHEMBL1957516 @@ -15076,15 +15963,17 @@ CC[n+]1c(/C=C/c2ccc(N(CCCl)CCCl)cc2)ccc2cc(I)ccc21 CHEMBL2010099 c1ccc(Nc2scc(-c3ccccc3)[n+]2Cc2ccco2)cc1 CHEMBL1367421 C[n+]1c2ccccc2c(Nc2cccc(F)c2)c2[nH]c3ccccc3c21 CHEMBL4116643 O=c1[nH]ccc2c([N+]3=NN(CCCl)CC3)cccc12 CHEMBL4116101 +Cc1cc(-c2ccn3ncc(C(=O)Nc4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 CHEMBL5203324 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccccc2Cl)cn1 CHEMBL1852056 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C CHEMBL3659096 [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)CC3CO2)c1C CHEMBL3659174 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C CHEMBL3659119 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C CHEMBL3659097 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C CHEMBL3659119 Clc1ccc(Cl)c2[s+]snc12 CHEMBL1980520 CCN(CC)c1ccc2c(-c3cccc(NC(=S)NCCCNCCCCNCCCN)c3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL556111 Cn1/c(=N/C=C/c2sc3ccccc3[n+]2C)sc2ccccc21 CHEMBL3220287 CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21 CHEMBL4588679 +Cc1cc2c(cc1C)[n+]1nc(C)c(C)cc1c1ccc(Br)n21 CHEMBL5204279 Cc1cccc(Cn2nnc(-c3cccc(OCc4ccc5ccccc5n4)c3)n2)c1-c1nn[n-]n1 CHEMBL2364537 Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] CHEMBL1089098 CCN1C(=O)OCC1Cc1cn(Cc2ccccc2)c[n+]1C CHEMBL278169 @@ -15105,14 +15994,16 @@ CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 CHEMBL89161 COc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1 CHEMBL598692 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 CHEMBL4587878 Cc1ccc2c(c1)[n+]([O-])c1cc(O)c3ncccc3c1[n+]2[O-] CHEMBL1289918 -c1ccc2c(c1)[I+]c1c-2ccc2ccccc12 CHEMBL4301305 +Cc1cc2c3cccn3c3cc(Cl)c(Cl)cc3[n+]2nc1C CHEMBL5204268 +CCCN(CCC)CCCN1/C(=C/c2c3ccccc3[n+](C)c3c2oc2ccccc23)Sc2ccccc21 CHEMBL5181816 +Oc1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 CHEMBL4848990 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCO CHEMBL306337 N#Cc1c(-c2csc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-] CHEMBL576624 Cc1c2[nH]c3cc(OCc4ccc(Cl)cc4)ccc3c2cc[n+]1Cc1ccc(Cl)cc1 CHEMBL3577757 c1ccc(C[n+]2cn(C(c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1 CHEMBL2335326 CN(C)CCNC(=O)c1cccc2c(NCCN=[N+]=[N-])c3ccccc3nc12 CHEMBL568363 -[C-]#[N+]c1ccc(NC(c2nnc(-c3ccc(F)c(O)c3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640859 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)c(O)c3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640858 +[C-]#[N+]c1ccc(NC(c2nnc(-c3ccc(F)c(O)c3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640859 CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(CN=[N+]=[N-])CC3=O CHEMBL572213 CCCC[n+]1[cH-]/c(=N\C(=O)OC)on1 CHEMBL3211303 [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)NC2=O CHEMBL3233387 @@ -15126,6 +16017,7 @@ Cc1ccc(C[n+]2ccc(N)c3ccccc32)cc1 CHEMBL1771559 C[n+]1c2ccccc2c(Nc2cccc(F)c2)c2oc3ccccc3c21 CHEMBL4116276 c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1 CHEMBL187404 CCCCCNc1c(OC)ccc2c(Cc3cccc(C)c3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 CHEMBL4116703 +CCCCNC(=O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O CHEMBL5185393 Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] CHEMBL2221213 C[n+]1c(-c2ccc(/C=N/NC(=N)N3CCOCC3)cc2)cn2ccccc21 CHEMBL318073 CC(OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)c1ccccc1 CHEMBL153979 @@ -15144,7 +16036,7 @@ CCCCCCCCCCCCC[N+](C)(C)[BH2-]C#N CHEMBL453310 COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCCN(C)/[N+]([O-])=N/OCOC(C)=O)cc1 CHEMBL261651 Cc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccc4cccnc4c2-3)cc1 CHEMBL1546374 CC(C)(C)[Si](C)(C)OCCCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1 CHEMBL1980033 -C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 CHEMBL4525892 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](Cc6ccc7ccccc7c6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C CHEMBL4525892 C#CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 CHEMBL2425778 C[n+]1nn(-c2ccc(C#N)cc2)c2c1C(=O)c1ccccc1C2=O CHEMBL4301773 Nc1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1985328 @@ -15160,11 +16052,13 @@ C[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1 CHEMBL1923916 Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 CHEMBL4589331 O=[N+]([O-])c1ccc2c(c1NC1CCCCC1)=NC1(CCCCC1)[N+]=2[O-] CHEMBL1441066 [C-]#[N+]c1c(Cl)cccc1CN1CCC(N2CCC(C(=O)c3ccc(OC)cc3)CC2)C1=O CHEMBL3906478 -C[n+]1nn(Cc2ccc(Cl)cc2)c2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC[C@@H]1[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]13C)C2(C)C CHEMBL4776222 +C[n+]1nn(Cc2ccc(Cl)cc2)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C CHEMBL4776222 CCCNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 CHEMBL2430345 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CCC=C(C)C)cn2C CHEMBL434194 CN([O-])/C=C\C(=O)c1ccc(OCc2ccccc2)cc1 CHEMBL130267 O=C(c1cccs1)c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 CHEMBL264934 +CCCCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1 CHEMBL5194364 +CC(C)OC(=O)[C@H](C)N[P@+]([O-])(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 CHEMBL3120793 [N-]=[N+]=N[C@@H]1C[C@@H](O)CC(=O)[C@H]1OCc1ccccc1 CHEMBL155136 O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2 CHEMBL1796056 Cc1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc3c(c2)OCO3)cc1 CHEMBL4574906 @@ -15183,7 +16077,8 @@ CCOC(=O)c1ccc2c(c1)[n+](CC)c(C)n2CC CHEMBL1461569 CN(C)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)cc1 CHEMBL4116072 Cn1cc(C(O)c2ccccc2)[n+](C)c1 CHEMBL1366223 [C-]#[N+]C(=C)[C@@](Cc1ccc(OC)cc1)([N+]#[C-])C1C[C@@H](OC(=O)CO)CC[C@@H]1O CHEMBL3105687 -CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091942 +Cc1cc2c(cc1C)[n+](C)c(C)c1cccn12 CHEMBL4865695 +CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091942 COc1ccc(/C=C/C(=O)c2cccc(N=[N+]=[N-])c2)cc1O CHEMBL1778166 C[n+]1c2ccccc2c(NCCN2CCOCC2)c2oc3ccccc3c21 CHEMBL483459 Cn1cnc2c1c(=O)[n-]c(=O)n2C CHEMBL2107522 @@ -15215,6 +16110,8 @@ Brc1ccc(C[n+]2ccn(Cc3c4c(cc5c3OCC5)OCC4)c2)cc1 CHEMBL4117288 CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL467264 O=c1ccc2c3c(cc[n+]2CCBr)c2ccccc2n13 CHEMBL464303 CN(C)/[N+]([O-])=N/[O-] CHEMBL192369 +Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5087026 +Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5083516 COC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3978097 [C-]#[N+]C1=C(c2ccc(F)cc2)N=C2COC(=O)C2C1c1ccc2n[nH]c(C)c2c1 CHEMBL3685758 [C-]#[N+]c1ccccc1/C=C(\CC)c1ccc(OC)cc1 CHEMBL3612370 @@ -15235,8 +16132,8 @@ CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCCF)CS[C@H]12)c1n Cc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1 CHEMBL1371864 CCN1/C(=C\C=C\c2n(CC)c3ccc(C#N)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 CHEMBL582257 COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4[N+](=O)[O-])cc3)ccc2c1 CHEMBL4758613 -CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](O)CN CHEMBL389877 O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc2ccccc2c1)c1ccccc1O CHEMBL1574551 +CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](O)CN CHEMBL389877 C[Si](C)(C)CCCCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1 CHEMBL1683634 CCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1 CHEMBL2402406 Cc1n(CCCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1 CHEMBL102751 @@ -15247,10 +16144,11 @@ COc1ccc(-c2n(C)c3c([n+]2[O-])CCC/C3=N/O)cc1 CHEMBL3212289 [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)cc1OC CHEMBL3972099 [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)cc1OC CHEMBL3904462 [N-]=[N+]=Nc1c(Br)c(=O)[nH]c(=O)n1COCCO CHEMBL2006228 +Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2 CHEMBL5198677 CCCCNc1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL3350674 CCCn1c2cc(OC)ccc2c2cc[n+](C)c(C)c21 CHEMBL112861 CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(N)c43)[C@H](C)CC[C@@]12C CHEMBL491170 -CC1=CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 CHEMBL521614 +CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C CHEMBL521614 CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc12 CHEMBL4747031 CCCCC[N+](C)(C)[BH2-]C#N CHEMBL192181 COc1cc(/C=C/c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc(OC)c1O CHEMBL3425883 @@ -15263,7 +16161,8 @@ O=[N+]([O-])c1c(-c2ccccc2)no[n+]1[O-] CHEMBL1215507 Cc1ccc(S(=O)(=O)N/N=C\c2c3ccccc3[n+]([O-])c3ccccc23)cc1 CHEMBL1970586 Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL2046906 c1c[n+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2 CHEMBL3361143 -COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@](O)(CN=[N+]=[N-])C[C@H]1C[C@H]3O CHEMBL1078059 +COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL1078059 +CCCCCCC1CC(N=[N+]=[N-])OO1 CHEMBL4877211 COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C CHEMBL2164612 CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/[N+]([O-])=N\O)cc2)cc1 CHEMBL1210016 Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)O)O2)c(=O)[nH]c1=O CHEMBL260711 @@ -15274,6 +16173,7 @@ CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(-c5cccs5)nc4c3)CS[C@H Cn1cc2c3c1C(=O)C(N/C=C/c1ccc(O)cc1)=CC3=[N+](C)CC2 CHEMBL454071 Nc1c2c([n+](CCCCCCCCCC[n+]3c4c(c(N)c5ccccc53)CCCC4)c3ccccc13)CCCC2 CHEMBL117111 c1cc2ccc1CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2 CHEMBL3361137 +Cn1c[n+](CC(=O)c2cccs2)c2c1C(=O)c1ccccc1C2=O CHEMBL4858393 C[n+]1ccn(CC(=O)c2ccccc2)c1 CHEMBL350337 Cc1ccccc1[N+]1=C2SCCN2C(O)(c2ccccc2)C1 CHEMBL1425453 CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814002 @@ -15286,17 +16186,21 @@ O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(F)c(Cl)c1 CHEMBL4800282 [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O CHEMBL4112397 [N-]=[N+]=CC(=O)OC1CCOCC1 CHEMBL1992093 COc1ccc2c(C(=O)c3ccc(C)cc3)n(Cc3ccc(C(N)=O)cc3)[n+]([O-])c2c1 CHEMBL1447379 +CCCCCCCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(N)=O CHEMBL5191596 [N-]=[N+]=NCc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O CHEMBL1790060 [C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cc1OC CHEMBL3933879 -[C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC CHEMBL4113205 [C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cc1OC CHEMBL3905862 +[C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC CHEMBL4113205 [C-]#[N+]c1c(F)cc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1OC CHEMBL4111127 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](=N)(=O)C4CC4)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5076002 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@@](=N)(=O)C4CC4)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5077082 C[n+]1c2ccccc2c(NCCCO)c2[nH]c3ccccc3c21 CHEMBL485495 CCC(/C=C1\Sc2ccc(/C=C/c3ccccc3)cc2N1CC)=C\c1sc2ccc(C)cc2[n+]1CC CHEMBL271260 C=CCOCCCC(=O)C(=[N+]=[N-])C(=O)OC CHEMBL2001779 CN(C)C(=N)N/N=C/c1ccc(-c2c([N+](=O)[O-])n3ccccc3[n+]2C)cc1 CHEMBL104449 COc1ccc2c(c1)cc(/C=[N+](\[O-])C(C)(C)C)n2C CHEMBL1642506 O=C(O)C1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL429607 +CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21 CHEMBL5081699 COc1ccc(N2C(=O)C(N=[N+]=[N-])C2c2ccc(Cl)cc2)cc1 CHEMBL406204 C1=C\C[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)C/1 CHEMBL2391819 COc1nc(N)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 CHEMBL605406 @@ -15307,6 +16211,7 @@ Oc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2 CHEMBL2391823 [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)C(c4ccccc4)N(CCC(C)C)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 CHEMBL3632751 [N-]=[N+]=NCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 CHEMBL4294348 COC(=O)/C=c1/c2ccccc2n2c1c1ccccc1[n+]2C CHEMBL2008632 +Cc1nc(Cc2noc(-c3ccc4c(c3)N=S=N4)n2)no1 CHEMBL4998481 CC1=[N+](C)CCc2c1[nH]c1ccccc21 CHEMBL296949 [N-]=[N+]=CC(=O)c1ccnc(C(=O)C=[N+]=[N-])c1 CHEMBL1401518 CC(=O)Nc1cc(-c2ccccc2)cc[n+]1[O-] CHEMBL3244515 @@ -15333,6 +16238,7 @@ N#C[N-]C(=O)Cc1ccccc1 CHEMBL1744432 COC(=O)CCCNC(=O)CCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O CHEMBL57313 O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)cc1 CHEMBL2007858 CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 CHEMBL555690 +C[n+]1c2ccccc2c(Nc2ccccc2-c2ccccc2)c2ccccc21 CHEMBL4874320 CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C(c1ccccc1)c1ccccc1 CHEMBL396774 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)C/C(=N/OCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl)c(C)[n+]2[O-] CHEMBL1970723 CCc1[nH]c(O)nc1C(=O)c1ccc(-n2cc[n+](C)c2C)cc1 CHEMBL25862 @@ -15343,6 +16249,7 @@ CCOc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1 CHEMBL1324755 [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc12 CHEMBL3669665 Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)C[C@H]1O CHEMBL3350954 COc1cccc2c1N(C(=O)CCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccccc3[C@H]21 CHEMBL4470964 +CCCCCCCCn1c2c([n+](CCCCCC)c1C)C(=O)c1ccccc1C2=O CHEMBL4866828 Nc1c(C(=O)Nc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1968906 CCOC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(\NS(=O)(=O)c1cc(C)c(Cl)cc1[S-])[n+]1ccc(N(C)C)cc1 CHEMBL1975130 CCN1/C(=C\C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])OC)Sc2ccc(OC)cc21 CHEMBL515787 @@ -15376,8 +16283,8 @@ CC/N=C(\NCC)N/N=C/c1ccc(OCc2cn3cc(C)ccc3[n+]2C)cc1 CHEMBL102413 C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N=[N+]=[N-])nc(N)nc21 CHEMBL3793828 COc1cc([Se](=O)(=O)/C=C/c2ccc3cc[nH]c3c2)cc(OC)c1OC CHEMBL4785068 Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)c(F)c2)cn1C(C)C CHEMBL3942652 -CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1 CHEMBL2079521 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)c(N)c3)cc2)cc1 CHEMBL3230820 +CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1 CHEMBL2079521 O=C(Nc1ccccc1)c1nn(-c2cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc2Cl)[n+](-c2cc(S(=O)(=O)O)c([N+](=O)[O-])cc2Cl)n1 CHEMBL3546144 Cc1c(Sc2ccccc2)n(OCCN=[N+]=[N-])c(=O)[nH]c1=O CHEMBL2297088 O=P1([S-])OC[C@H]2O[C@@H](n3c(-c4ccco4)nc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O1 CHEMBL1923699 @@ -15385,6 +16292,7 @@ Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1092306 CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 CHEMBL1852742 C[n+]1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1 CHEMBL3093851 O=c1[nH]ccc(CNC23CC4CC(CC(C4)C2)C3)c1[O-] CHEMBL2079808 +COc1cccc(Cn2c(C)c(C)[n+](Cc3ccccc3)c2C)c1 CHEMBL5095756 O=[N+]([O-])c1cc[n+]([O-])c2ccccc12 CHEMBL127655 Cc1cc(C)[n+]2nc3n(-c4ccccc4)c(C)cc(C)c-3c2n1 CHEMBL2094544 CCOC(=O)[C@@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2c[n+]1Cc1ccccc1)C(C)C CHEMBL1095570 @@ -15398,12 +16306,11 @@ O=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1 CHEMBL4757066 O=C(c1ccc(Cl)cc1)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1774870 Cc1ccc2n(c1)cc(-c1ccc(/C=N/Nc3ccccn3)cc1)[n+]2C CHEMBL541925 [N-]=[N+]=NCCOCCOCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1 CHEMBL4283559 -C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CN=[N+]=[N-])C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1 CHEMBL1968189 +C[C@@H]1CN([C@@H](C)CN=[N+]=[N-])C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 CHEMBL1968189 CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 CHEMBL1421844 CC(=O)Nc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1 CHEMBL4070057 [N-]=[N+]=N[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO CHEMBL1791029 CCCCN(C)c1nc2c(c(=O)[nH]1)[n+](C)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL3350673 -Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 CHEMBL2373169 CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 CHEMBL2326541 COC[n+]1ccn(C)c1/C=N/O CHEMBL289890 CC12CCN(C(=O)Cn3c[n+](Cc4ccccc4Br)c4ccccc43)C1N(Cc1ccccc1)c1ccccc12 CHEMBL3747795 @@ -15417,37 +16324,40 @@ CC1(C)C(Cc2ccccc2C(F)(F)F)C(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4755529 [N-]=[N+]=N[C@@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O CHEMBL4066817 [N-]=[N+]=N[C@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O CHEMBL4102356 Cn1c(-c2ccccc2)cc2c3no[n+]([O-])c3ccc21 CHEMBL1501506 -Clc1ccc([I+]c2ccc(Cl)cc2Cl)c(Cl)c1 CHEMBL2110834 C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1cccc[n+]1[O-] CHEMBL78153 CCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1 CHEMBL229928 +C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C(F)(F)F)c2C1=O CHEMBL5173590 CN=[S+](C)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 CHEMBL1814813 COn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21 CHEMBL1877490 CC(=O)O[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1 CHEMBL155077 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccc3ccccc3c2)c1 CHEMBL1790021 O=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL515517 CCOc1ccc2c(c1)n1ncc(C(C)=O)c1n[n+]2[O-] CHEMBL264935 +CCCc1cccc(-[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)c1 CHEMBL5183292 Nc1c2ncn(CC(O)CO)c2nc[n+]1[O-] CHEMBL3250886 C[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 CHEMBL589527 COc1cc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC CHEMBL4452769 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cc(OC)c(OC)c(OC)c3)CCCN21 CHEMBL4862250 CCCC[n+]1ccn(Cc2cc3ccccc3c(-c3c(O)c(Cn4cc[n+](CCCC)c4)cc4ccccc34)c2O)c1 CHEMBL3134573 C=CCn1cc(/C=N/O)[n+](C)c1 CHEMBL34312 C[n+]1c2ccccc2cc2ccc(N=[N+]=[N-])cc21 CHEMBL169886 O=C([O-])[C@@H]1CCCN1P([O-])(=S)c1ccccc1 CHEMBL4740819 Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC3=NCCCN3)cc1)[n+]2C CHEMBL102480 COc1cc2c(cc1OC)C(C)=[N+]([O-])C(c1ccc3c(c1)OCO3)N2 CHEMBL29616 +FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cn1 CHEMBL4870520 N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccc(C3OCCO3)cc2[n+]1[O-] CHEMBL4105640 Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(N=[N+]=[N-])C1O2 CHEMBL1987299 Cc1cc(NCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c3ccccc23)c2ccccc2n1 CHEMBL3559530 +CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL1328824 COC1[C@H](OC(N)=O)C(O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL1394425 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL3544972 -CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL1328824 CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL1594131 COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C CHEMBL2079809 Cc1ccc(-n2c([O-])nc(-[n+]3ccccc3)c2C=O)cc1 CHEMBL1403606 CCN(CC)CCOc1cccc2c1-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 CHEMBL4279694 CNc1cc[n+](C)c2ccccc12 CHEMBL2133262 C[n+]1ccn(CCOCCF)c1/C=N/O CHEMBL29284 -COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)CN=[N+]=[N-])c3CC[C@H]21 CHEMBL4175743 +COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)CN=[N+]=[N-])c3CC[C@@H]12 CHEMBL4175743 CN(C)c1cc[n+](CCCCCCCC[n+]2ccc(N(C)C)cc2)cc1 CHEMBL3219749 CN1Cc2cc(-c3ccc(/C=C4/[N-]C(=S)NC4=O)s3)ccc2C1=O CHEMBL3103639 Cc1cccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4cccc(C)c4)cn3)c3ccc(F)cc3F)c2)c1 CHEMBL1852177 @@ -15456,20 +16366,21 @@ NC(=O)CCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O CHEMBL2001441 CCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338377 [N-]=[N+]=C1c2ccccc2-c2c(Cl)cccc21 CHEMBL216035 C[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4C)cc3)cc2)cc1 CHEMBL342848 -COc1cccc2c1-c1ccccc1[I+]2 CHEMBL4299881 CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1 CHEMBL3938128 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](N=[N+]=[N-])C[C@H]1C[C@H]3O CHEMBL3105050 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL1254902 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](N=[N+]=[N-])C[C@H]1C[C@H]3O CHEMBL3105047 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL1254817 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105050 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL1254902 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3105047 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL1254817 COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CN=[N+]=[N-])ccc1O CHEMBL1808147 CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(C(C)(C)C)c2)cc1 CHEMBL229938 CC[n+]1c(/C=C2\C=Cc3ccc(C)cc3N2C)sc2ccccc21 CHEMBL197087 Fc1cccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)c1 CHEMBL402755 +CC(C)CCn1c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 CHEMBL4903699 N#CC1=C([S-])NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1 CHEMBL1398763 +C[n+]1c(/C=C/c2ccc([N+](=O)[O-])cc2)ccc2ccccc21 CHEMBL4873361 O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1 CHEMBL3318408 -CC(C)O[C@@H]1[C@@H](CO[PH](=O)[O-])O[C@@H](n2c[n+](Cc3ccccccccc3)c3c(=O)[nH]c([NH-])nc32)[C@@H]1OC(C)C CHEMBL2367724 -CC(C)O[C@@H]1[C@@H](CO[PH](=O)[O-])O[C@@H](n2c[n+](Cc3ccccccccc3)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C CHEMBL4299854 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccccccc2)c2c(=O)[nH]c([NH-])nc21 CHEMBL2367724 +CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](Cc2ccccccccc2)c2c(=O)[nH]c(N)nc21 CHEMBL4299854 COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1 CHEMBL2297404 [N-]=[N+]=NCc1cccc2ccccc12 CHEMBL3236147 CCOC(=O)C[n+]1c2n(c3ccccc31)CC(O)CS2 CHEMBL1477432 @@ -15481,9 +16392,10 @@ CCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1O CHEMBL2431793 Nc1cc[n+](CC(=O)c2ccccc2)cc1 CHEMBL1452602 CN(C)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL240811 O=C1c2cc(F)c(Cl)cc2-[n+]2ccc3c([nH]c4ccccc43)c21 CHEMBL3742432 -[N-]=[N+]=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 CHEMBL3272913 +NC(=O)c1ccc(N)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 CHEMBL5174714 [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL318043 [N-]=[N+]=NC[C@H]1OC(n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL612193 +CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 CHEMBL5189278 COc1cccc(C(=O)C[n+]2ccn(C(C)C)c2)c1 CHEMBL312759 CCc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] CHEMBL391371 CC1=C(I)C(C)=[N+]2C1=C(c1ccc(Br)s1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL2417926 @@ -15491,9 +16403,9 @@ Cc1cc(F)ccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12 CHEMBL4104792 O=C(OCc1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL154380 O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1n2CCCC1 CHEMBL207355 CCCC[n+]1cccc(CCCOCCCCCCCCCCCCN=[N+]=[N-])c1 CHEMBL4795735 -C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 CHEMBL4539537 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H](C=C(C)C)[C@@H]3C(=C)CC[C@H]1[C@H]32 CHEMBL353669 -[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@@H](C=C(C)C)[C@@H]3C(=C)CC[C@@H]1[C@H]32 CHEMBL1911850 +C[C@@H]1CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 CHEMBL4539537 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(=C)CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C CHEMBL353669 +[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(=C)CC[C@H]31)[C@H](C=C(C)C)C[C@@H]2C CHEMBL1911850 CC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-] CHEMBL4516785 c1cc2[nH]c3cccc4oc5cccc6oc(c1)c2[c+](c34)c65 CHEMBL4463618 O=[N+]([O-])c1ccc([Se](=O)(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)n2)cc1 CHEMBL2229351 @@ -15511,17 +16423,20 @@ CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[n CCN(CC)CCCNc1cc[n+]([O-])c2cc3ccccc3cc12 CHEMBL534857 CC1(C)Oc2cc3oc(=O)cc([O-])c3cc2-c2ccc(O)cc21 CHEMBL3250380 CCOC(=O)C1=C(c2ccc(Cl)cc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] CHEMBL249442 +CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)NC2c3ccccc3-c3ccccc32)c1 CHEMBL5173525 C[n+]1c2ccccc2n2c3ccccc3c(NCCCn3ccnc3)c(C#N)c21 CHEMBL1978240 Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(N(C)C)cc1)=[O+][B-](F)(F)O2 CHEMBL491828 COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(N=[N+]=[N-])cc2)cc(OC)c1OC CHEMBL3758460 [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1 CHEMBL2057826 +Cc1cc2c(cc1C)[n+]1ncccc1c1ccc(Br)n12 CHEMBL5190281 C[C@H]1O[C@@H](n2cnc3c(N)nc(N=[N+]=[N-])nc32)[C@H](O)[C@@H]1O CHEMBL3799415 CN(C)C(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nn[n-]n5)cc4)c3c2)CCC1=O CHEMBL2079791 CC1(C)[N+]([O-])=CC(c2cccs2)=[N+]1[O-] CHEMBL1603977 Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)[N-]c4ncns4)cc3F)cc12 CHEMBL3805579 [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c(F)cc1F CHEMBL3951582 Cc1cccc2n1cc(/C=N/NC(=N)NO)[n+]2C CHEMBL418804 -C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC2([S+](=N)([O-])c3ccccc3)CC2)C[C@@H](O)C[C@@H]1O CHEMBL1627203 +O=C(CCC1CCCC1)NS(=O)(=O)c1cccc2c1N=S=N2 CHEMBL4917252 +C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC4([S+](=N)([O-])c5ccccc5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O CHEMBL1627203 [O-][n+]1nn(-c2ccccc2)c(Cl)c1Cl CHEMBL2071155 CN(C)c1cc(O)c2nc3ccc(=[N+](C)C)cc-3oc2c1 CHEMBL228003 CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccccc1-2 CHEMBL3260845 @@ -15543,15 +16458,17 @@ COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N=[N+]=[N-])c(I)c1)N2C CHEMBL174568 [C-]#[N+]COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)nc1 CHEMBL3961254 [N-]=[N+]=NCCc1ccccc1F CHEMBL3236188 CN(C)c1c([O-])c(=[N+](C)C)c1=O CHEMBL2003612 -Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@@H]3[C@@H](CO[P@@](=O)([S-])O[C@@H]1[C@@H]2O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O CHEMBL4587452 -Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@@H]3[C@@H](CO[P@](=O)([S-])O[C@@H]1[C@@H]2O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O CHEMBL4441542 +Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)([S-])O[C@@H]1[C@@H]2O CHEMBL4587452 +Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)([S-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)([S-])O[C@@H]1[C@@H]2O CHEMBL4441542 CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21 CHEMBL1328510 COc1ccc(CNc2nc(N=[N+]=[N-])nc3ccccc23)cc1OC CHEMBL4089722 +C#CCN(c1cccc(N=[N+]=[N-])c1)S(=O)(=O)c1cc(Cl)ccc1Cl CHEMBL4846376 O=C(/C=C/c1ccccc1[O-])/C=C/c1ccccc1O CHEMBL2028410 CN(C)CCCCN1c2ccccc2Sc2ccc(N=[N+]=[N-])cc21 CHEMBL1982803 [N-]=[N+]=NC(c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O)C(I)I CHEMBL1968068 COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])ccc1O CHEMBL397358 CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(OC(=O)C(C)(C)C)C(C)C CHEMBL4063317 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(C#N)cc3)CCCN21 CHEMBL4861897 C[n+]1ccn(CCCCn2cc[n+](C)c2)c1 CHEMBL1923930 COc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] CHEMBL240786 [N-]=[N+]=NC1CC(n2cc(CCC(=O)NCCCCCCCCCCN)c(=O)[nH]c2=O)OC1CO CHEMBL58653 @@ -15559,7 +16476,6 @@ Cc1ccn2cc(-c3ccc(/C=N/NC(=N)N4CCOCC4)cc3)[n+](C)c2c1 CHEMBL321799 CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1 CHEMBL3112879 Clc1cc2ns[s+]c2cc1Cl CHEMBL1972054 [C-]#[N+][C@H]1C[C@@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 CHEMBL3702982 -Fc1ccc2c(c1)[I+]c1ccccc1-2 CHEMBL4300174 C/C(=N\NC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4cc(N)ccc34)cc2)cc1 CHEMBL3230809 c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1 CHEMBL272093 Cc1cn([C@@H]2C[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O CHEMBL2112848 @@ -15572,11 +16488,12 @@ O=C1CC(=O)N(c2cccc(-c3noc(=S)[n-]3)c2)c2ccc3ccccc3c2N1 CHEMBL4462656 Nc1cc2[n+](c3c(Cl)cccc13)CCc1c-2[nH]c2ccccc12 CHEMBL174785 C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3[te]c-2c1)CCCN5CCC4 CHEMBL491301 CCc1cc(-c2ccc(C)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL127218 -COc1ccc(C(=O)C[n+]2ccn([C@@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H]5CC[C@@H]4[C@H](C)CCCC(C)C)C3)c2)cc1 CHEMBL4469067 -COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H]5CC[C@@H]4[C@H](C)CCCC(C)C)C3)c2)cc1 CHEMBL4565141 +COc1ccc(C(=O)C[n+]2ccn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2)cc1 CHEMBL4469067 +COc1ccc(C(=O)C[n+]2ccn([C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2)cc1 CHEMBL4565141 C/C([O-])=C(/c1nc(-c2ccc([N+](=O)[O-])o2)no1)[n+]1cc(C)ccc1C CHEMBL2002503 CCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 CHEMBL1814010 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1774818 +CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCCCC3)c(F)cc2[n+]1[O-] CHEMBL4868644 CC(C)C[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N CHEMBL3357468 CCOC(=O)[N-]c1ccc(S(=O)(=O)NCCCl)cc1 CHEMBL2079805 CCN1/C(=C/c2sc3cc(OC)c(OC)cc3[n+]2CC)C=Cc2ccccc21 CHEMBL366240 @@ -15610,11 +16527,12 @@ COc1ccc(-c2cc(CN=[N+]=[N-])on2)cc1 CHEMBL4079477 CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 CHEMBL432149 [S-]C(=N[n+]1ccccc1)Nc1ccc(Cl)cc1 CHEMBL1452904 O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1 CHEMBL1563637 +COc1ccc(/C=C/C2=[N+]3C(=C(/C=C/c4ccc(N(C)C)cc4)c4ccc(/C=C/c5ccc(OC)cc5)n4[B-]3(F)F)C=C2)cc1 CHEMBL5178342 CCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)cnc(O)c2o1 CHEMBL150238 CCCCCCCCCCCCCCCC[N+](C)(C)[BH2-][N+](C)(C)Cc1ccccc1 CHEMBL4778281 O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(F)cc2)n2ccc(Cl)cc12 CHEMBL3218697 C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc(Cl)c1)C(=O)OCc1ccccc1 CHEMBL553927 -C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C(\F)[S+](=N)([O-])c2ccccc2)C[C@@H](O)C[C@@H]1O CHEMBL1627208 +C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C(\F)[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O CHEMBL1627208 O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccc(Br)cc1 CHEMBL2430083 CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1 CHEMBL407862 C[n+]1ccc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1 CHEMBL3230798 @@ -15634,6 +16552,7 @@ CN(C)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL239092 [N-]=[N+]=CC(=O)C(O)(c1ccccc1)C(Cl)c1ccccc1 CHEMBL2143073 Cn1c(N)c(N)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 CHEMBL261142 COc1ccc2c(ccc(/C=C3\C=CC=CN3C)[n+]2C)c1 CHEMBL585588 +CC(C)(C)c1cc2c(c(-c3ccccc3)n1)[n+](Cc1ccccc1)c1ccc(-c3cccs3)cn21 CHEMBL4866081 Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-] CHEMBL1364999 Cc1ccc2c(c1)-c1c(=O)nc(SCc3ccccc3)[nH][n+]1C(c1ccc(Cl)cc1)N2 CHEMBL3344318 CCCCCCCCCCCCCCCCOCC(CP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC CHEMBL3350977 @@ -15665,8 +16584,8 @@ CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12 CHEMBL378 [O-][n+]1nc(N2CCOCC2)[n+]([O-])c2ccccc21 CHEMBL215795 CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O CHEMBL1222748 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1C CHEMBL3659120 -[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C CHEMBL3659123 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C CHEMBL3659124 +[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C CHEMBL3659123 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1C CHEMBL3659125 CCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 CHEMBL1412883 [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C2=CCNCC2)c1 CHEMBL3899549 @@ -15677,13 +16596,14 @@ CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] CHEM N#Cc1c(NC(=O)CCCCl)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL3331250 CCCC[n+]1c(C=C2C=Cc3ccccc3N2CC)sc2ccccc21 CHEMBL195575 COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c(C)[n+](Cc4ccc5ccccc5c4)c4ccccc43)C[C@@H]1C2 CHEMBL4517167 -CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 CHEMBL1814044 CCn1c2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(F)F)cc3)cc2c[n+]1C CHEMBL4568029 +CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 CHEMBL1814044 COc1cc2c(cc1OC)S(C)(=O)=NC(Nc1ccccc1)=N2 CHEMBL556359 CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[se+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1 CHEMBL13581 Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] CHEMBL1089966 CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 CHEMBL129703 COc1cccc2c1-c1ccccc1C2=[N+]=[N-] CHEMBL215096 +CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2 CHEMBL5179088 CCCCN(C(C)=O)[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 CHEMBL1627172 CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 CHEMBL3785340 COc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(OC)ccc32)NCCCCCN1 CHEMBL2391670 @@ -15693,14 +16613,17 @@ Cc1cc(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1 CHEMBL1797146 COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 CHEMBL475142 COc1ccc(/C=C/c2c(C)[n+]([O-])nc[n+]2[O-])cc1 CHEMBL1629745 C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-] CHEMBL1990765 -COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1 CHEMBL1627123 C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-] CHEMBL3248140 +COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1 CHEMBL1627123 C[n+]1c2ccccc2c(NCC(=O)O)c2ccccc21 CHEMBL1990171 Cc1c(C(=O)NCc2ccc(Cl)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1253948 CCN(CC#Cc1cccc(N=[N+]=[N-])c1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 CHEMBL267332 CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-] CHEMBL344809 C[n+]1c2ccccc2c(/C=N\NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c2ccccc21 CHEMBL2006203 +CCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C CHEMBL5221294 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc(N)ccc45)cc3N)cc2)cc1 CHEMBL3230793 +Cc1cc(NC(=O)c2cnc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5079508 +Cc1cc(NC(=O)c2cnc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 CHEMBL5073613 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4c[nH]c(/C(O)=N/C#N)c4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4301623 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4c[nH]c(/C([O-])=N/C#N)c4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3883524 c1ccc(-n2n[n+](C34CC5CC(CC(C5)C3)C4)nc2SC23CC4CC(CC(C4)C2)C3)cc1 CHEMBL1738969 @@ -15712,11 +16635,13 @@ Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] CHEMBL1089835 Cc1n(C(C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(Br)cc1 CHEMBL2408520 CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1 CHEMBL67593 [O-][s+]1cc(Br)c2ccccc21 CHEMBL594678 +C[n+]1c2ccccc2c(Nc2ccc(F)cc2F)c2ccccc21 CHEMBL4873085 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C CHEMBL3137994 CNC(=O)c1ccccc1-[s+]1c2ccccc2c(=O)n1C CHEMBL2008662 C[n+]1c2ccccc2cc2[nH]c3c(Cl)cccc3c21 CHEMBL1642006 CS(=O)(=O)CC[n+]1cc([O-])ccc1-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 CHEMBL3526264 CNc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(CN=[N+]=[N-])[C@H]1O CHEMBL1173471 +O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 CHEMBL2234909 [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(Cl)c32)O[C@@H]1CO CHEMBL2430355 O=S(C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 CHEMBL2006277 [N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccc(CSCC(N)C(=O)O)cc3)cc2)CC1 CHEMBL1994158 @@ -15724,18 +16649,17 @@ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H]( O=c1c2cn[nH]c2c2ccc(-c3cccc[n+]3[O-])cc2n1CC(F)(F)F CHEMBL3908456 Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] CHEMBL1092319 CCCC[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)NC CHEMBL1627184 +N#Cc1cc(NC(=O)c2nnn[n-]2)cc(NC(=O)c2nnn[n-]2)c1 CHEMBL349678 [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccncc3)ccc21 CHEMBL557688 -CN1CCN[C+]1c1ccc(-c2ccc(-c3ccc([C+]4NCCN4C)cc3)o2)cc1 CHEMBL3247934 COc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccccc4)ccc3c2c1 CHEMBL4456749 -N#Cc1cc(NC(=O)c2nnn[n-]2)cc(NC(=O)c2nnn[n-]2)c1 CHEMBL349678 +CN1CCN[C+]1c1ccc(-c2ccc(-c3ccc([C+]4NCCN4C)cc3)o2)cc1 CHEMBL3247934 COc1ccc2c(c1)[n+]([O-])c(C(=O)c1ccco1)c(C(F)(F)F)[n+]2[O-] CHEMBL394915 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(CN(CC)CC)c1O CHEMBL173509 -O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 CHEMBL2234909 CCN1C=CC(=Cc2ccc3cc(C)ccc3[n+]2C)C=C1 CHEMBL586013 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCn1c[n+](Cc2ccc(F)cc2F)cn1 CHEMBL1852144 +CCOc1ccc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)sc2c1 CHEMBL3706691 Nc1ccc(/C=[N+](/[O-])C23CC4CC(CC(C4)C2)C3)cc1 CHEMBL338443 Cc1ccc2c(c1)S/C(=C\c1sc3ccccc3[n+]1C)N2CCO CHEMBL590218 -CCOc1ccc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)sc2c1 CHEMBL3706691 COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)n1 CHEMBL4452988 O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL357362 Cc1cc(O)c2n(Cc3ccc(Cl)cc3)nc[n+]2n1 CHEMBL1349254 @@ -15766,8 +16690,10 @@ Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1 CHEMBL1377690 CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1cccc[n+]1C CHEMBL3091958 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)cc2)cn1 CHEMBL1852284 CCOC(=O)C=[N+]=[N-] CHEMBL4212182 +Cn1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 CHEMBL4958426 +Cc1c(C)[n+](O)c([C@H](CC(=O)O)c2cccc(O)c2)n1C CHEMBL5023512 [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCC4)C(=N)N3)c2)nc1 CHEMBL3911217 -CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCCNC(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL3759498 +CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCCNC(=O)[C@@H]3[C@H](C(=O)OC)[C@H]4CC[C@@H]3O4)c3ccc(=[N+](CC)CC)cc-3oc2c1 CHEMBL3759498 CC(C)CN1CCC(=O)N(CCN=[N+]=[N-])CC1 CHEMBL1396139 CO/N=c1\[nH]cnc2c1[n+](Cc1ccccc1)cn2C CHEMBL397758 CCCc1cc(-c2ccc(N(C)C)cc2)cc(-c2ccc(N(C)C)cc2)[s+]1 CHEMBL1182317 @@ -15793,6 +16719,7 @@ CCC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(/C(C)=N/NC(=N)N)cc3)c(N)c2)c2cc(N)ccc21 CHEMBL323 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-] CHEMBL29315 CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 CHEMBL311995 Nc1cccc[n+]1CCC(=O)[O-] CHEMBL280173 +[N-]=[N+]=Nc1ccc(CNc2nc(C#Cc3ccc(F)c(F)c3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)cc1 CHEMBL5188514 Nc1nc(-c2ccccc2)cc[n+]1[O-] CHEMBL1705140 CCCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)s1 CHEMBL1744130 Nc1nc(-c2ccccc2)nc2c1[n+]([O-])c1ccccc1[n+]2[O-] CHEMBL443221 @@ -15801,6 +16728,8 @@ c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6ccccc6C5)cc4)cc3)cc1)C2 CHEMBL177 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)[C@H]2SC1 CHEMBL240709 N#Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1 CHEMBL1797153 CC(=O)Oc1ccc(C[n+]2ccn(C[C@]3(c4ccc(Cl)cc4Cl)OC[C@H](COc4ccc(N5CCN(C(C)=O)CC5)cc4)O3)c2)cc1 CHEMBL319201 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](=N)(=O)C(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5089344 +C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@@](=N)(=O)C(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1 CHEMBL5081381 COc1ccc(-n2nc([N+](=O)[O-])c(NCc3cccnc3)[n+]2[O-])cc1 CHEMBL1348781 COc1ccc2c(c1)[n+]([O-])c(C(F)F)c(C(=O)c1ccccc1)[n+]2[O-] CHEMBL1774877 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]c1=O CHEMBL564525 @@ -15821,10 +16750,10 @@ COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccc([N+](=O)[O-] COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F CHEMBL1254821 CNc1cc[n+](CCCCCCCCCCCC[n+]2ccc(NC)cc2)cc1 CHEMBL227950 [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccccc3)ccc21 CHEMBL560437 +CCCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4165792 CC1=C(C(=O)N[n+]2cnc3cccc(F)c3c2N)Sc2ccccc2N1 CHEMBL3746561 [O-][n+]1c2ccccc2c2n1CCN1CCOC21c1ccc(Cl)cc1 CHEMBL1408567 CCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1 CHEMBL2335340 -CCCCCCOc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1OC CHEMBL4165792 C#CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)CN=[N+]=[N-])CCCCC1 CHEMBL439177 [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL4552749 CN(C)Cc1cccc(CSCCNc2n[s+]([O-])nc2N)c1 CHEMBL275476 @@ -15832,18 +16761,19 @@ COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] [N-]=[N+]=Nc1ccc(CNc2cc(=O)[nH]c(=O)[nH]2)cc1 CHEMBL2004397 N#CN/C(=N\CCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NCCCCOc1cccc(CN2CCCCC2)c1 CHEMBL72978 CNC(=O)NCCCCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 CHEMBL3934017 -CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091941 +CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091941 OCCN(CCO)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[o+]2)cc1 CHEMBL4445243 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](CCO)nn4C)C3)[C@H](C)[C@H]12 CHEMBL1183150 +CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O CHEMBL5085088 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCN=[N+]=[N-])CCC[C@@H]3[C@H]12 CHEMBL60239 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCCN=[N+]=[N-])CCC[C@@H]3[C@H]12 CHEMBL1205167 CN(C)c1ccc2c(-c3ccc(C(=O)O)s3)c3ccc(=[N+](C)C)cc-3[se]c2c1 CHEMBL491928 [N-]=[N+]=NC(CBr)c1cn(COCCO)c(=O)[nH]c1=O CHEMBL134873 COc1cc(C(C#N)(CCCN(CCc2cccc(N=[N+]=[N-])c2)C(C)(C)C)C(C)C)cc(OC)c1OC CHEMBL2074766 +COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4168469 C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23 CHEMBL2229119 C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1ccc(N=[N+]=[N-])cc1-2 CHEMBL3125358 [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3CCO2)c1C CHEMBL3943796 -COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 CHEMBL4168469 Nc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(N)ccc32)NCCCCCN1 CHEMBL2391665 N#Cc1cc2c(cc1Nc1ccccc1)[n+]([O-])c1ccc(Cl)cc1[n+]2[O-] CHEMBL126659 Nc1nc(/C(=N/OCCSc2nnc(-c3ccccn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1 CHEMBL3142524 @@ -15863,6 +16793,8 @@ CCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCCCC)c2)c1 CHEMBL4650731 C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(Cl)cc3)[nH]c(=O)c21 CHEMBL3350670 CC[C@]1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])O[C@H](OC2CCCC2(c2ccccc2)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 CHEMBL2003659 CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1 CHEMBL3092173 +COc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=N)=O)ccn2)ncc1F CHEMBL4589249 +COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F CHEMBL4762845 CCN(CC)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1 CHEMBL212623 CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(-c3ccccc3)c2=O)Sc2ccccc21 CHEMBL108063 S=P(c1ccccc1)(c1ccccc1)c1cn(Cc2ccccc2)c2cccc[n+]12 CHEMBL1511856 @@ -15871,7 +16803,7 @@ COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] CHEMBL2415072 CN(C)c1ccc(/C=C/C=C\c2cc(/C=C/C=C/c3ccc(N(C)C)cc3)[s+]c3ccccc23)cc1 CHEMBL1975912 CN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1 CHEMBL1951749 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)N[C@@H](C)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O CHEMBL3086958 -O=C1N[C@@H]2C(=C[C@H](O)[C@H]3OP(=O)([O-])O[C@@H]23)c2cc3c(c([O-])c21)OCO3 CHEMBL1627104 +O=C1N[C@@H]2C(=C[C@H](O)[C@H]3OP(=O)([O-])O[C@H]32)c2cc3c(c([O-])c21)OCO3 CHEMBL1627104 Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL16699 CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)CC(C)C CHEMBL3925599 CCOC(=O)NN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(C(=O)OC)=C1C CHEMBL1977868 @@ -15881,16 +16813,16 @@ COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CCC4(C)c5ccccc5N(C)C34)c2)cc1 CHEMBL3747831 NC(=O)c1cc([N+](=O)[O-])cc2c1n1c([n+]2[O-])-c2ccccc2CC1 CHEMBL1929062 COc1ccc(-[n+]2noc([O-])c2CNc2nc3cc([N+](=O)[O-])ccc3s2)cc1 CHEMBL2297392 Clc1ccc2[nH]c3c[n+](CCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1 CHEMBL476717 -CC(=O)N1CCN(Cc2c([O-])on[n+]2-c2ccc(C)cc2)CC1 CHEMBL2282186 O/C(=C(\C([S-])=NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1 CHEMBL1526111 +CC(=O)N1CCN(Cc2c([O-])on[n+]2-c2ccc(C)cc2)CC1 CHEMBL2282186 CC(C)OC(=O)C(C(=O)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL2425342 O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1cccnc1 CHEMBL3248591 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[n+](C)c2ccc(Cl)cc12 CHEMBL3276561 CCN(CC)c1ccc2nc3ccc(N4CCSCC4)cc3[o+]c2c1 CHEMBL482694 C[N+]1=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]2(C(C)(C)C)[N+](C)=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]21C(C)(C)C CHEMBL1989831 Cc1c2cc[n+]([C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2114331 -Cc1c2cc[n+]([C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2115297 Cc1c2cc[n+]([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL3350305 +Cc1c2cc[n+]([C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL2115297 Cc1c2cc[n+](C3OC(C)C(O)C(O)C3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 CHEMBL25520 Nc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 CHEMBL307833 CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 CHEMBL2435011 @@ -15911,6 +16843,7 @@ CC(C)(/C=N/O)/[N+]([O-])=C/C=[N+](\[O-])C(C)(C)/C=N/O CHEMBL3213164 Cc1csc(Nc2ccccc2)[n+]1-c1ccccc1 CHEMBL1542766 Cc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N CHEMBL365345 C1=C2\Sc3ccccc3N2CCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCC[n+]2c(sc3ccccc32)/C=C/1 CHEMBL1778425 +C[n+]1c2ccccc2c(Nc2ccccn2)c2ccccc21 CHEMBL4869295 Cc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1C(=O)O CHEMBL156980 CN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 CHEMBL3272507 Cc1c(Cc2cccc([N-]S(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12 CHEMBL3092175 @@ -15924,11 +16857,12 @@ O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2Cc2ccccc2)cc1 CHEMBL1814229 CC1(C)[N+]([O-])=C2C(=[N+]([O-])C1(C)C)c1ccccc1/C2=N\O CHEMBL3196695 COCC[N+]1=C(/C=C/c2ccc(O)c(OC)c2)N(Cc2ccccc2)C2C(=O)c3ccccc3C(=O)C21 CHEMBL4300794 CC(C)(C)c1cc[n+](-c2[n-]c(=O)sc2C=O)cc1 CHEMBL1485946 +C[n+]1c2ccccc2c(Nc2ccncn2)c2ccccc21 CHEMBL4871814 COC(=O)[C@H](C)NP(=O)(O)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] CHEMBL1160407 COC(=O)[C@H](C)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] CHEMBL1791448 CCCCCCCCn1cc[n+](C2CCCC2)c1 CHEMBL1813555 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL1253982 -C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL1253983 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL1253982 +C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL1253983 CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 CHEMBL1383632 CCCCc1nc(Cl)c(C(=O)OC(C)OC(C)=O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 CHEMBL2079784 N#CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O CHEMBL3392151 @@ -15950,11 +16884,12 @@ CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3-c3ccccc3)CSC12)c1 C[n+]1c2ccc(Cl)cc2cc2[nH]c3cc(Cl)ccc3c21 CHEMBL457991 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCO)c1=O CHEMBL35923 Cc1n(Cc2cc3ccccc3o2)cc[n+]1Cc1ccccc1Br CHEMBL2430072 +CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1 CHEMBL5174791 C#CCOC(=O)C=[N+]=[N-] CHEMBL2000530 CCC1C(=O)N2C=CSC2=[N+](Cc2ccc(Cl)cc2)C1=O CHEMBL286202 CCCCCCCCCCCCSCc1cc(CN=[N+]=[N-])cc(CSCCCCCCCCCCCC)c1 CHEMBL4790257 CC(c1ccc2oc3ccccc3c2c1)n1c[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc21 CHEMBL2408531 -[N-]=[N+]=NCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O CHEMBL229756 +[N-]=[N+]=NCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O CHEMBL229756 COc1ccc(OC)c([N+]2=C3SCCCN3C(O)(c3cccs3)C2)c1 CHEMBL1626160 C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](Cc1c[n+]2c(c3[nH]c4ccccc4c13)C[C@H](CCO)[C@@H](CC)C2)C(=O)OC CHEMBL4641307 Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1254468 @@ -15987,12 +16922,12 @@ c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCCCNc1cc[n+](c3ccccc13)C2 CHEMBL182716 [N-]=[N+]=NCC1=NOC(c2ccc(N3CCOCC3)cc2)C1 CHEMBL517972 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3883952 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4299962 -CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4300590 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3884013 -CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4301415 +CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4300590 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3885046 -Cc1cc(C[n+]2ccsc2N)c2ncccc2c1 CHEMBL1880443 +CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccc(-c4cc(/C(O)=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4301415 CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 CHEMBL332935 +Cc1cc(C[n+]2ccsc2N)c2ncccc2c1 CHEMBL1880443 CCCCNc1n[s+]([O-])nc1Nc1ccc(F)cc1 CHEMBL1971694 Cc1cccc(C[n+]2cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1 CHEMBL1097967 COc1ccc(-n2nc(-c3ccc(OCc4ccccc4)cc3)n[n+]2-c2ccccc2)cc1 CHEMBL1185369 @@ -16020,7 +16955,7 @@ CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N) CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OCC)c(C)[n+]2[O-] CHEMBL2413958 CCCCCCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCCCCCCC)c2)cc1 CHEMBL3317896 CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N=[N+]=[N-])nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1 CHEMBL3793947 -[N-]=[N+]=NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21 CHEMBL3692693 +[N-]=[N+]=NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]12 CHEMBL3692693 C/[N+]([O-])=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 CHEMBL4293824 CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)CCN=[N+]=[N-])cc2)cc1 CHEMBL186574 CC(=O)OC1/C=C\C(C)(O)C(=O)C(C)C/C=C/C2C(O)C(CN=[N+]=[N-])=C(C)C3C(Cc4ccccc4)NC(=O)C123 CHEMBL345924 @@ -16039,8 +16974,8 @@ O=[N+]([O-])c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([N+](=O)[O-])ccc32)NCc Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] CHEMBL802 CCN1C(=O)C(c2ccccc2)C(=O)[n+]2ncsc21 CHEMBL158723 [C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(/C=N/OC)cc2)n1 CHEMBL3647918 -Cc1cn(C2CC(N=[N+]=[N-])C(/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL108378 C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL3306642 +Cc1cn(C2CC(N=[N+]=[N-])C(/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O CHEMBL108378 COc1ccc2c(c1)[N+]([O-])=C(c1ccc(N)cc1)C2=O CHEMBL3314069 [O-][n+]1c2cc(C(F)(F)F)ccc2c2n1CCN=C2c1ccc(Cl)cc1 CHEMBL1356219 COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4Cl)cc3)c(=O)oc12 CHEMBL2206119 @@ -16050,6 +16985,8 @@ COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1N1CCN(C)CC1 CHEMBL4117678 COc1ccc2c3cc[n+](CCO)c(C)c3n(C)c2c1 CHEMBL44325 Cc1cnc2c3c(cc(Cl)c2c1)-c1ccccc1[S+](=O)([O-])N3 CHEMBL1723649 Cc1cc2c3ccccc3[n+]1CCCCCCCCCC[n+]1c(C)cc(c3ccccc31)NCCCCCCCCCCN2 CHEMBL2110751 +C[n+]1ccc2[nH]c3ccc(F)cc3c2c1 CHEMBL4849276 +CN(C)c1ccc(/C=C/c2cc(N3CCOCC3)[n+](C)c3ccccc23)cc1 CHEMBL5222871 CN(C)CCCCNC(=O)COc1ccc2oc3c(NCCCCN(C)C)c4ccccc4[n+](C)c3c2c1 CHEMBL4117158 CN1C(C(=O)Nc2cccc[n+]2C)=C(O)c2ccccc2S1(=O)=O CHEMBL151660 c1cc(N2CCOCC2)ccc1-c1cc(-c2ccc(N3CCOCC3)cc2)[se+]c(-c2ccc(N3CCOCC3)cc2)c1 CHEMBL149501 @@ -16064,9 +17001,10 @@ COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@@H]1OC(C)(C)O[C@H]21 CHEMBL248447 CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 CHEMBL314209 [C-]#[N+]c1ccc(C2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c(C)c1 CHEMBL3691733 CC1(C)[N+]([O-])=c2cc(F)c([N+](=O)[O-])cc2=[N+]1[O-] CHEMBL4556437 +CN1CCC([n+]2nn(-c3ccccc3)c([O-])c2C(=O)Nc2ccccc2)CC1 CHEMBL4961897 CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3ccccc3)cc2)cc1 CHEMBL1605781 CC1(C)[N+]([O-])=c2ccc(COc3ccc(/C=N/NC(N)=S)cc3)cc2=[N+]1[O-] CHEMBL3347303 -Oc1ccc([I+]c2ccccc2)cc1O CHEMBL2009103 +CC(C)Cn1c[n+](CC(=O)N(C)C)c2c1C(=O)c1ccccc1C2=O CHEMBL4855007 CC1(C)C(Cc2ccc(Cl)cc2Cl)C(=[N+]2CCCC2)C=CN1Cc1ccccc1 CHEMBL4760417 CCN(CC)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1C(F)(F)F CHEMBL377903 Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)no1 CHEMBL1779314 @@ -16075,8 +17013,8 @@ Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)no1 CHEMBL1779314 [N-]=[N+]=N[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO CHEMBL1938677 [C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)C(=O)N1CCOCC1 CHEMBL3901999 CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)F)c3)c2=O)cc1 CHEMBL3935683 -N#Cc1c(N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL301173 C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc(C(=O)N/N=C/c4cc[n+](C)c5ccccc45)nc3n2)c2ccccc21 CHEMBL4542381 +N#Cc1c(N)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL301173 C[n+]1ccn(CCO)c1 CHEMBL1198045 CCN(CC)C(=O)n1cnc([Se](=O)(=O)c2ccc(C)cc2C)n1 CHEMBL2253232 CN(C)CCNc1c[n+]([O-])c2cc3c(cc2[n+]1[O-])CCCO3 CHEMBL483193 @@ -16086,11 +17024,13 @@ C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN=[N+]=[N- Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1C CHEMBL1088205 CC(C)CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1 CHEMBL578487 O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccccc3)cc2)C(=O)c2ccccc21 CHEMBL1556891 +CCc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21 CHEMBL4850725 CC(C)[C@H](NP([O-])(=S)c1ccccc1)C(=O)[O-] CHEMBL4752846 CN1c2ccc(Br)cc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21 CHEMBL1593461 CCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 CHEMBL2338371 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)NCCCO)O2)c(=O)[nH]c1=O CHEMBL163723 NC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1 CHEMBL236413 +[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21 CHEMBL5021347 [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2ccccc21 CHEMBL2153320 [C-]#[N+][C@@H]1C2=C3C(=O)Nc4cccc(c43)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C CHEMBL2071360 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OS(=O)(=O)O)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640889 @@ -16098,11 +17038,12 @@ CC1CCCC(C)N1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] CHEMBL258266 [N-]=[N+]=Nc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 CHEMBL3628157 Fc1c(F)c(F)c(C[N+]2=CN3CCCCC3C2)c(F)c1F CHEMBL1797149 O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl CHEMBL4765066 +CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc(F)cc3)CCCN21 CHEMBL4853471 C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL4590432 C[C@]12C[C@@H](O)[C@H]3C[C@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL1077667 +C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL4580754 C[C@@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL4467655 CCCCCC/C=C/CC(=O)C=[N+]=[N-] CHEMBL27572 -C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2 CHEMBL4580754 O=C(C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21)c1ccccc1 CHEMBL1880091 COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(C#N)(c3ccccc3)CC1)=N2 CHEMBL557984 Cc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL1993332 @@ -16112,9 +17053,11 @@ CCc1n[n+]2c(s1)N(CC)C(=O)C(CC)C2=O CHEMBL160600 CO[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 CHEMBL26788 O=C(O)c1ccc([I+]c2ccccc2)cc1 CHEMBL1964403 Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12 CHEMBL1928546 +C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CN=[N+]=[N-] CHEMBL4861642 CN(C)c1cccc2c1ccc[n+]2S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCN=C(N)N)C1)C(=O)[O-] CHEMBL3559598 [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CN2)c1C CHEMBL3659169 c1ccc(C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1 CHEMBL2021712 +CCn1c[n+](CC(=O)c2ccccc2)cn1 CHEMBL4926769 Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1 CHEMBL3747797 CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12 CHEMBL1468024 CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O CHEMBL174429 @@ -16124,34 +17067,37 @@ COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)n(CCCBr)c2=O)CC1N=[N+]=[N-])Oc1ccccc1 CHEMB CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)c(-c2ccccc2)c1 CHEMBL4745515 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1COC(=O)CC CHEMBL212887 CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1 CHEMBL585502 -Cc1nc2ccccn2c1C(C)SCCNc1n[s+]([O-])nc1N CHEMBL71426 O=c1oc2ccccc2cc1-c1cn2nc(-c3c([O-])[o+]nn3-c3ccc(Cl)cc3)sc2n1 CHEMBL2297927 +Cc1nc2ccccn2c1C(C)SCCNc1n[s+]([O-])nc1N CHEMBL71426 CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] CHEMBL2415077 [N-]=[N+]=NC(CO)COc1ccc(Oc2ccccc2)cc1 CHEMBL1213173 CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1 CHEMBL177792 [BH3-]P(=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O CHEMBL3603848 Cc1ccc(C(=O)c2c3c4sc5ccccc5n4c(-c4ccc(C)cc4)nc-3[n+](-c3ccccc3)c2O)cc1 CHEMBL4555806 Nc1[nH]cc[n+]1Cc1cc(O)nc(O)n1 CHEMBL194335 +CCOc1ccc(C2(O)C(C)[N+]3=C(CCC3)N2c2ccc(OC)cc2)cc1 CHEMBL4945052 C[n+]1c2ccccc2c(NCCO)c2[nH]c3ccccc3c21 CHEMBL485494 C[n+]1cn(CC(=O)c2ccccc2)c(C(N)=O)c1N CHEMBL1964698 C[n+]1c2ccccc2c(Nc2ccccc2)c2cc(N)ccc21 CHEMBL421219 Cc1cc2nc3ccc(N(C)C)cc3[n+](-c3ccccc3)c2cc1N CHEMBL602639 CNc1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1N4C CHEMBL271203 O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1 CHEMBL2335333 -CO[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H]2[C@H]([C@H]1O)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O CHEMBL284064 +CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CN=[N+]=[N-])n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O CHEMBL284064 C[n+]1cc2[nH]c3ccccc3c2c2ccccc21 CHEMBL512770 C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCC(=O)NCCCN4CCOCC4)cc3c21 CHEMBL4117437 CC[N+](CC)(CC)CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 CHEMBL156182 -C[C@H]1C(/C=C/Cn2cc[n+]3ccccc23)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 CHEMBL1205231 +C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/Cn3cc[n+]4ccccc34)[C@H](C)[C@H]12 CHEMBL1205231 [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)CC3CCO2)c1C CHEMBL3921308 C[n+]1ccn(CCCNS(=O)(=O)c2ccccc2)c1/C=N/O CHEMBL282211 CC(=O)O[C@H]1[C@@H](OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=C[C@@H]1c1ccccc1 CHEMBL1970673 CC1(C)[N+]([O-])=c2ccc(C(F)(F)F)cc2=[N+]1[O-] CHEMBL4441953 +Cc1c(C)[n+]([O-])c([C@@H](c2ccccc2OCC(=O)O)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 CHEMBL4963125 CN1c2ccccc2C2(C)CCN(C(=O)Cn3c[n+](Cc4ccc(Br)cc4)c4ccccc43)C12 CHEMBL3747251 N[C+](N)c1ccc(-c2ccc(-c3ccc([C+](N)N)cc3)o2)cc1 CHEMBL31628 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)cc2Cl)cn1 CHEMBL1852103 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@H](OC(C)=O)[C@H]2OC(C)=O CHEMBL398688 COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@@H](OC(C)=O)[C@H]2OC(C)=O CHEMBL400509 +Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 CHEMBL4991838 O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1 CHEMBL3217920 [C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)s1)C(=O)N(C)C CHEMBL3965484 O=[N+]([O-])c1ccc2nc(Cl)n[n+]([O-])c2c1 CHEMBL2005583 @@ -16160,6 +17106,8 @@ C[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N CHEMBL323 [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(F)cc1F CHEMBL3659141 CCOc1cccc2c1C(=O)c1c(OCC)cc(NC(=O)CN=[N+]=[N-])cc1C2=O CHEMBL4454437 NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3 CHEMBL442798 +O=C1O[C@@H](CO)CN1c1ccc(-c2cc[n+](Cc3ccccc3)cc2)c(F)c1 CHEMBL5222816 +C=C(CO/N=[N+](/[O-])N1CCCC1)C(=O)c1ccc2cc(N(C)C)ccc2c1 CHEMBL5175242 Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1 CHEMBL4476550 CCN(CC)C(=O)COc1cccc2c1[n+]([O-])c1cc(C)c(C)cc1[n+]2[O-] CHEMBL4740610 C[n+]1c2ccc(Cl)cc2cc2c1c1ccccc1n2CCCCCC1CCCCC1 CHEMBL1642007 @@ -16174,6 +17122,7 @@ CO[C@H]1O[C@@]2(C)CC[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O C=CCNc1scc(-c2ccccc2)[n+]1CC=C CHEMBL1461706 CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCC(=O)O)ccc2c2ccc(N)cc21 CHEMBL427669 CCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O CHEMBL422728 +C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O CHEMBL5196909 c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCCNc1cc[n+](c3ccccc13)C2 CHEMBL185146 CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-] CHEMBL1164276 NCCNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1 CHEMBL4099042 @@ -16199,6 +17148,7 @@ N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] CHEMBL1209283 Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C CHEMBL1740679 N#CN/C(=N\CCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])NCCCCOc1cccc(CN2CCCCC2)c1 CHEMBL70803 CSc1n(-c2ccccc2)cc(/C=N/O)[n+]1C CHEMBL285006 +CCCCn1c2c([n+](CCCC)c1C)C(=O)c1ccncc1C2=O CHEMBL4862997 O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccccc1 CHEMBL2409245 Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccc(C)cc3[n+]1C)S2 CHEMBL3220270 C[N+](C)(C)[N-]P(=O)(N[N+](C)(C)C)c1ccccc1 CHEMBL156597 @@ -16206,6 +17156,7 @@ C[n+]1cccc2c1c1cc(Cl)ccc1n2CCCCCC1CCCCC1 CHEMBL1782752 CCOc1ccc2c(c1)n1ncc(C(=O)OCc3ccccc3OC)c1n[n+]2[O-] CHEMBL550547 C[Se](=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 CHEMBL69053 CN(C)c1ccc(/C=C(\C#N)c2cccc[n+]2C)cc1 CHEMBL1929111 +CC1=C(I)C(C)=[N+]2C1=C(c1ccccn1)c1c(C)c(I)c(C)n1[B-]2(F)F CHEMBL5079190 Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccc(C#N)cc4)cc3)[C@H]2SC1 CHEMBL141651 Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(Nc3ccccc3)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O CHEMBL52484 CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-] CHEMBL399847 @@ -16237,9 +17188,9 @@ C#CCCCn1c2cc(OC)ccc2c2cc[n+]3nc(-c4ccco4)c(-c4ccco4)cc3c21 CHEMBL86359 CNC(=O)NCCOCC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 CHEMBL3290747 Brc1cccc2c1[nH]c1c[n+](Cc3ccccc3)ccc12 CHEMBL610496 Cc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(F)cc1 CHEMBL2335352 -[N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1 CHEMBL448183 -CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)n(C)n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4302319 CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)n(C)n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL3883791 +CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C(O)=N/C#N)n(C)n4)cc3)CS[C@H]12)c1csc(N)n1 CHEMBL4302319 +[N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1 CHEMBL448183 CCCCCCCCCCCCOCC(COP(=O)(O)OCCN=[N+]=[N-])OC(=O)CCCCCCCCCCC CHEMBL1965363 CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1 CHEMBL1448375 [N-]=[N+]=NC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 CHEMBL3670458 @@ -16257,6 +17208,7 @@ COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])Cc2ccccc2)cc1OC CHEMBL4460453 Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCNCc1ccccc1 CHEMBL75989 [N-]=[N+]=Nc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 CHEMBL87660 C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21 CHEMBL3605361 +COc1ccc(CNc2c(OC)ccc3cc4[n+](cc23)CCc2cc(OC)c(OC)cc2-4)cc1 CHEMBL5200628 CCCCC1Cc2ccccc2-c2n1c1ccccc1[n+]2C CHEMBL1981942 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H](F)[C@@H]1O CHEMBL1911834 Cn1cn[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 CHEMBL3559560 @@ -16293,7 +17245,7 @@ CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3Cl)csc21 CHEMBL1582898 CNc1n[s+]([O-])nc1Nc1cccc(-c2csc(N=C(N)N)n2)c1 CHEMBL284556 CCN(CC)CCNc1cc(/C=C/c2cc3ccccc3[nH]2)[n+](C)c2ccccc12 CHEMBL4572702 CCCCCc1ccc(-[n+]2ccn(CCCC[Si](C)(C)C)c2)cc1 CHEMBL1683630 -Cc1cccc2[n+]1[C@@H]1[C@H]3O[C@H](c4ccccc43)[C@@H]1S(=O)N2 CHEMBL3391786 +Cc1cccc2[n+]1[C@H]1[C@H]([C@@H]3O[C@H]1c1ccccc13)S(=O)N2 CHEMBL3391786 C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O CHEMBL1627258 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccco1)c(C(F)F)[n+]2[O-] CHEMBL2413967 C[n+]1c(-c2ccc(/C=N/Nc3nccs3)cc2)cn2ccsc21 CHEMBL538349 @@ -16303,10 +17255,11 @@ CN(Cc1ccccc1)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 CHEMBL2153355 Nc1cc[n+](Cc2ccc3cc(C[n+]4ccc(N)c5ccccc54)ccc3c2)c2ccccc12 CHEMBL135913 [N-]=[N+]=Nc1nccc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O CHEMBL603593 CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1 CHEMBL1626889 -Cc1cc(=O)oc2cc(OCCCCN=[N+]=[N-])ccc12 CHEMBL3235935 Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 CHEMBL1957423 +Cc1cc(=O)oc2cc(OCCCCN=[N+]=[N-])ccc12 CHEMBL3235935 CNCCCn1cnc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1 CHEMBL241602 [C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2n[nH]c(C)c2c1 CHEMBL3685752 +Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12 CHEMBL5190501 CCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O CHEMBL1644455 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NCc3ccco3)nc2=O)[C@@H](F)[C@@H]1O CHEMBL4641097 CCCOc1cccc(C(=O)C[n+]2ccn(C)c2)c1 CHEMBL75400 @@ -16315,7 +17268,7 @@ COC(=O)[C@H](Cc1ccccc1)N=[S+](N)([O-])CCc1ccccc1 CHEMBL1627195 [C-]#[N+]c1ccc(NCC2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1 CHEMBL3701216 Cc1n(Cc2cc3ccccc3o2)cc[n+]1C(C(=O)c1ccccc1)c1ccccc1 CHEMBL2430071 O=c1c2ccccc2[s+]([O-])n1-c1cccc(F)c1 CHEMBL1708338 -COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL1078050 +COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C CHEMBL1078050 CCCC[S+](=N)([O-])CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O CHEMBL1627237 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc(Cl)ccc45)cc3)cc2)cc1 CHEMBL3230751 O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1 CHEMBL577708 @@ -16326,6 +17279,7 @@ CCOC(=O)CCC(C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])cc2n1 C N=[S+]([O-])(C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O CHEMBL1627210 CCOC(=O)c1sc(N=[N+]=[N-])c(C#N)c1-c1ccc(Cl)cc1 CHEMBL3764832 CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 CHEMBL3319600 +C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(Cl)c2C1=O)C(F)(F)F CHEMBL5176293 CN1CCN(c2cc(OC(=O)C(C)(C)C)c3nc4ccc(=[N+](C)C)cc-4oc3c2)CC1 CHEMBL538601 CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N2CCC(CO)CC2)C(C)(C)c2ccccc21 CHEMBL4300638 [C-]#[N+]c1cccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C CHEMBL3889681 @@ -16370,6 +17324,7 @@ Cc1ccc2c(c1)[n+]([O-])c1c(=O)nc(NC3CCCCC3)nc-1n2C CHEMBL408546 CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCNC(C)=N CHEMBL388499 CC(C)(C)OC(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL211833 CC(C)(C)OC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL1878193 +Cc1c(Br)cc2nc3n(c2c1Br)[C@H]1OC[C@H](N=[N+]=[N-])[C@H]1OC3 CHEMBL4878075 [O-]c1on[n+]2c1c(Nc1ccc(Cl)cc1)nc1ccccc12 CHEMBL2000918 O[C@@]1(c2ccc(I)cc2)C[n+]2cccnc2N1Cc1ccccc1 CHEMBL1852752 Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1 CHEMBL1256873 @@ -16386,7 +17341,7 @@ c1ccc(Cn2cc[n+]3c2C2c4ccccc4C3CC2(c2ccoc2)c2ccoc2)cc1 CHEMBL53944 CC(C)N(C(C)C)/[N+]([O-])=N/[O-] CHEMBL257526 Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)NN3CCOCC3)cc1)[n+]2C CHEMBL105640 C[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1 CHEMBL1380441 -CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3091726 +CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3091726 CSc1nc2n(C)c3ccc(C)cc3[n+]([O-])c-2c(=O)n1 CHEMBL255581 C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCC2)c2ccccc21 CHEMBL4571852 [N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO CHEMBL48012 @@ -16404,7 +17359,7 @@ CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1n[n+]2[O-] CHEMBL259579 CC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 CHEMBL2391825 [O-][n+]1nc2c(I)cnn2c2cc(-c3cccs3)ccc21 CHEMBL1784298 CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)C=Cc2ccccc21 CHEMBL602399 -Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 CHEMBL3559605 +Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O CHEMBL3559605 COC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1 CHEMBL68443 COc1ccc(S(=O)(=O)N/N=C/c2cccn[n+]2[O-])cc1 CHEMBL3247008 COc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccc(/C=C/C(=O)N3CCOCC3)cc1N2C CHEMBL224124 @@ -16414,9 +17369,10 @@ CC(=O)Nc1ccc2[nH]c3cc4ccccc4[n+](C)c3c2c1 CHEMBL443116 Cn1/c(=N\N/C=C/c2sc3ccccc3[n+]2C)sc2ccccc21 CHEMBL3220290 c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCSCCN1 CHEMBL2391686 O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 CHEMBL3237591 +Cc1ccc(C(=O)C[n+]2cn(C)c3c2C(=O)c2ccccc2C3=O)cc1 CHEMBL4874118 CCCCCCCCCCCCC[S+](=N)([O-])CCC CHEMBL1627197 COC(=O)C1=C/c2cc(OC)c(OC)cc2-c2c(cc(OC)c(OC)c2OC)/C=C\1C(=O)OC CHEMBL3099447 -CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CNS(=O)(=O)[N-]S(N)(=O)=O CHEMBL4063550 +CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNS(=O)(=O)[N-]S(N)(=O)=O)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O CHEMBL4063550 Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1 CHEMBL2425931 COc1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(-c1ccccc1)[n+]2[O-] CHEMBL1254386 O=S(=O)(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 CHEMBL579207 @@ -16429,17 +17385,18 @@ CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21 CH Cc1cn(CC2CCCCC2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 CHEMBL318586 COc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC CHEMBL1541877 CC(C)CO[C@H]1[C@@H](C)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)N=[N+]=[N-] CHEMBL2022459 -CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](N=[N+]=[N-])[C@@](C)(CC[C@@H]21)C3 CHEMBL3972167 -C[C@@]12CCC3[C@]4(C)CC[C@H](O)[C@@]4(C)CC[C@]3(C)[C@@]1(C)Cc1nc3c(nc1C2)C(N=[N+]=[N-])[C@@]1(C)[C@@H](CCC2[C@]4(C)CC[C@H](O)[C@@]4(C)CC[C@@]21C)C3 CHEMBL176776 +CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@@H]4N=[N+]=[N-] CHEMBL3972167 +C[C@@]12CCC3[C@](C)(CC[C@]4(C)[C@@H](O)CC[C@@]34C)[C@@]1(C)Cc1nc3c(nc1C2)C(N=[N+]=[N-])[C@@]1(C)[C@@H](CCC2[C@]1(C)CC[C@]1(C)[C@@H](O)CC[C@@]21C)C3 CHEMBL176776 Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1CO CHEMBL2334990 CCOC(=O)c1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL517414 [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NCCCO)nc2=O)[C@@H](F)[C@@H]1O CHEMBL4633189 CC12CC3CC(C1)CC(N=[N+]=[N-])(C3)C2 CHEMBL2005448 -CN(C)S(C)(=O)=Nc1cnc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)nc1 CHEMBL4114292 +CN(C)S(C)(=O)=Nc1cnc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4cc3Cl)cc2)nc1 CHEMBL4114292 Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O CHEMBL1095941 Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1Cc1ccccc1 CHEMBL2413703 [C-]#[N+]c1cn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)nc1N CHEMBL3658947 COc1ccc(C(=O)C[n+]2cn(Cc3c4c(cc5c3OCC5)OCC4)c3cc(C)c(C)cc32)cc1 CHEMBL4116469 +COc1ccc([N+]2=C3CCCCN3C[C@]2(O)c2ccc(OC(F)F)cc2)cc1 CHEMBL4971309 COc1cc2c(cc1Cl)[n+]([O-])c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-] CHEMBL1993578 CC[C@H]1O[C@@](C)(O)C[n+]2c(C)cc3c(c21)C(=O)c1cc(=O)c2c(c(O)c1-3)O[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@]21O CHEMBL4462830 [N-]=[N+]=NCCOCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1 CHEMBL4294146 @@ -16448,14 +17405,15 @@ COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 CHEMBL4579791 CC(C)n1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21 CHEMBL225005 Cn1cc[n+](CCCC[n+]2ccn(C)c2/C=N/O)c1/C=N/O CHEMBL146486 O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1 CHEMBL1593606 +CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3 CHEMBL4878197 N[S+]([O-])(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1 CHEMBL1627215 CC(CN(C)C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 CHEMBL267856 Cn1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21 CHEMBL224765 CN1c2ccccc2Sc2cc(N=[N+]=[N-])ccc21 CHEMBL1434086 Nc1nc(O)c2c(n1)[nH]c[n+]2C1O[C@H](CO)[C@H](O)[C@H]1O CHEMBL608295 CCN(CC)CCCN[C+](N)c1ccc(-c2ccc(-c3ccc([C+](N)NCCCN(CC)CC)cc3)o2)cc1 CHEMBL3247938 -C[C@]1(C(=O)OC[C@H]2O[C@@H](O[C@]34CC5C3(COC(=O)c3ccccc3)[C@@H]3O[C@@]4(C)C[C@@]5(O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@@H](CO)[C@H]1C2 CHEMBL4160637 -C[C@]1(C(=O)OC[C@H]2O[C@@H](O[C@]34CC5C3(COC(=O)c3ccccc3)[C@@H]3O[C@@]4(C)C[C@@]5(O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@H](CO)[C@H]1C2 CHEMBL4168559 +C[C@]1(C(=O)OC[C@H]2O[C@@H](O[C@]34CC5C3(COC(=O)c3ccccc3)[C@H]3O[C@]5(O)C[C@]4(C)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@@H](CO)[C@H]1C2 CHEMBL4160637 +C[C@]1(C(=O)OC[C@H]2O[C@@H](O[C@]34CC5C3(COC(=O)c3ccccc3)[C@H]3O[C@]5(O)C[C@]4(C)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@H](CO)[C@H]1C2 CHEMBL4168559 CC[n+]1ccccc1/C=C1\C=Cc2cc(C)ccc2N1C CHEMBL2094443 Nc1n[nH]c(N)c1/N=N/c1cc[n+]([O-])cc1 CHEMBL3402057 Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\N=[N+]=[N-])C(=O)NC(=O)COc1ccccc1 CHEMBL1974424 @@ -16474,8 +17432,8 @@ C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)N1CC1CCCO1 CHEMBL1308547 [N-]=[N+]=Nc1cccc2c(S(=O)(=O)NCCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)cccc12 CHEMBL393408 [N-]=[N+]=Nc1cccc2c(S(=O)(=O)NCCOC3O[C@H](COC4O[C@H](CO)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)cccc12 CHEMBL606441 -FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1 CHEMBL2298812 CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CCC)cc5)cc4)cc3)cc2)cc1 CHEMBL3230703 +FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1 CHEMBL2298812 CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N CHEMBL2230078 CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3c(no[n+]3[O-])c12 CHEMBL1403474 Cc1cn(C2CC(O)C(CN=[N+]=[N-])C2)c(=O)[nH]c1=O CHEMBL357173 @@ -16491,14 +17449,15 @@ C[n+]1c2ccccc2c(NCCO)c2oc3ccccc3c21 CHEMBL503280 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C=[N+]=[N-] CHEMBL371633 CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)cc1COC(=O)CC CHEMBL379962 CC[n+]1ccn(CCCC(C)(C)[N+](=O)[O-])c1/C=N/O CHEMBL28705 +C[n+]1c(/C=C/c2ccc(O)cc2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21 CHEMBL4860686 C[n+]1ccc(Nc2ccc(/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 CHEMBL3306601 N#Cc1c([O-])c2cc3ccccc3cc2oc1=O CHEMBL3251824 -C[C@@]1(O)[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O CHEMBL451080 -C[C@]1(O)[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O CHEMBL469096 +C[C@]1(O)[C@H](n2ccc(N)nc2=O)O[C@@](CO)(N=[N+]=[N-])[C@H]1O CHEMBL451080 +C[C@@]1(O)[C@H](n2ccc(N)nc2=O)O[C@@](CO)(N=[N+]=[N-])[C@H]1O CHEMBL469096 [C-]#[N+]c1cc(Cl)cc(N2C(=O)c3nn(-c4ccccc4OC)c(C(C)C)c3C2c2ccc(Cl)cc2C)c1 CHEMBL3691699 CCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)[o+]2)cc1 CHEMBL4561349 CN1CCN(c2ccc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)cc2)CC1 CHEMBL4116742 -[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 CHEMBL3974081 +[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 CHEMBL3974081 [O-][n+]1c2c([n+]([O-])c3ccccc31)-c1cccc3cccc-2c13 CHEMBL1987644 Cc1n(C(c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 CHEMBL4650817 COC(=O)/C(=C/c1ccccc1)CN=[N+]=[N-] CHEMBL2147818 @@ -16512,24 +17471,26 @@ CCCCc1nc(-c2cc(C(=O)OC)cc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 CHEMBL1 CC[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CHEMBL3351036 CC[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CHEMBL4300864 COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12 CHEMBL245839 +CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1 CHEMBL5196708 COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NCc1ccccc1 CHEMBL4300607 CC1=[N+]([O-])C2(CCCCC2)[N+]([O-])=C1c1ccccc1 CHEMBL1376347 CC(=O)N1N=C(c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)CC1c1ccc(N(C)C)cc1 CHEMBL4177481 CC(=O)Nc1cccc2c1[n+]([O-])c(C)c(C)[n+]2[O-] CHEMBL1730488 -Cc1cc(C(C)(C)C)[se+]c(C(C)(C)C)c1 CHEMBL2087768 Cc1ccc(-[n+]2noc([O-])c2/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)nn(CN3CCN(c4ccccc4)CC3)c2=S)cc1 CHEMBL2041506 +Cc1cc(C(C)(C)C)[se+]c(C(C)(C)C)c1 CHEMBL2087768 N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1F CHEMBL371309 COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1 CHEMBL2425678 Nc1n[s+]([O-])nc1Nc1cc(Cl)cc(Cl)c1 CHEMBL71826 CN(C)c1ccc2nccc(Nc3ccc(C(=O)Nc4cccc(Nc5cc[n+](C)cc5)c4)cc3)c2c1 CHEMBL2385831 N#C[BH2-][n+]1ccc(C(=O)NNC(c2ccccc2)C(F)(F)F)cc1 CHEMBL2310973 -CC1(C)CCC[C@]2(C)[C@@H](OC(=O)c3ccc(N=[N+]=[N-])cc3OCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC[C@@H]12 CHEMBL395559 +CC1(C)CCC[C@]2(C)[C@@H](OC(=O)c3ccc(N=[N+]=[N-])cc3OCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC[C@@H]12 CHEMBL395559 CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCNC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(NC(=O)CCl)cc54)c3C)n1[B-]2(F)F CHEMBL4465609 [N-]=[N+]=NCCOCCOc1cccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)c1 CHEMBL4287530 CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-] CHEMBL2413965 CC(C)(CC(O)C#N)/[N+]([O-])=[N+](\[O-])C(C)(C)CC(O)C#N CHEMBL1966632 CCN(CC)c1ccc(-[n+]2cc([O-])on2)cc1[N+](=O)[O-] CHEMBL97909 [N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O CHEMBL3244499 +[N-]=[N+]=NCc1ccc2c3c(cc(Br)c2c1)N(c1cccc(-c2noc(=S)[nH]2)c1)C(=O)CC(=O)N3 CHEMBL5193263 CN(C)c1ccc2c(-c3ccsc3C(=O)O)c3ccc(=[N+](C)C)cc-3sc2c1 CHEMBL491966 COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)s2)C(I)=C(c2ccccc2)C1=N3 CHEMBL4743325 CC(=O)c1cc(Nc2cc(C)[n+](C)c(N)n2)cc(C(C)=O)c1 CHEMBL321759 @@ -16548,6 +17509,7 @@ Cc1c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] CHEMBL197 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C)n4)C[C@H]3CO2)c1C CHEMBL3945202 [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C)n4)C[C@@H]3CO2)c1C CHEMBL4107007 CS(=O)(=NS(=O)(=O)c1ccccc1)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2 CHEMBL4776573 +Cn1c[n+](C)c(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)c1S(C)=O CHEMBL5184372 [O-][n+]1nc2c(Br)cnn2c2cc(I)ccc21 CHEMBL376124 CCCCCCC#CCC(=O)C=[N+]=[N-] CHEMBL29149 CCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] CHEMBL3244948 @@ -16566,19 +17528,19 @@ COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(OC)cc2)cc1 CHEMBL2435018 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21 CHEMBL277416 CC(C)C[C@]1(CCO)C[C@H](CN=[N+]=[N-])ON1Cc1ccc2ccccc2c1 CHEMBL1078684 [NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CHEMBL1086595 -Cc1ccc2c(c1)-c1ccccc1[I+]2 CHEMBL4301817 C[n+]1ccc(NC(=O)C2=C(O)CCn3c2nc2ccccc23)cc1 CHEMBL114567 COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C3 CHEMBL293438 CCCCC1=NC(Cl)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 CHEMBL141659 [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(-c3ccccc3)ccc21 CHEMBL1784302 CSc1c(Cc2nc(C(=O)[O-])cc3c2[nH]c2ccc(O)cc23)n(C)c[n+]1C CHEMBL513199 +CCCCCCCCCCn1cc[n+](CCO)c1C CHEMBL5182570 CCN(CC)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CC(N(C)C)C3 CHEMBL484553 c1cc2nc3ccc(N4CCOCC4)cc3[o+]c2cc1N1CCOCC1 CHEMBL484915 O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)[N+](Cc2ccccc2)=Cc2cccn21 CHEMBL4752872 CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C(F)(F)F CHEMBL4301827 O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1 CHEMBL3248131 -[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640837 [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@H](C)O)c(C)c1Cl CHEMBL3640824 +[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@@H](C)O)c(C)c1Cl CHEMBL3640837 CCOc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] CHEMBL239312 [O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2 CHEMBL3213700 O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc2ccccc2c1)c1ccccc1 CHEMBL1379982 @@ -16602,8 +17564,8 @@ C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21 CHEMBL3605360 [C-]#[N+]c1cccc(N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(C)(=O)=O)c1 CHEMBL4107158 [C-]#[N+]c1ccc2ccccc2c1 CHEMBL310309 CCNC(=N)N/N=C/c1ccc(OCc2cn3c(C)cccc3[n+]2C)cc1 CHEMBL105699 -Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1254622 CNCCn1ccc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21 CHEMBL259368 +Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] CHEMBL1254622 C[N+](C)(C)CC(=O)[N-]S(=O)(=O)c1ccccc1 CHEMBL164076 c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1 CHEMBL337108 O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cc[n+]([O-])cc1 CHEMBL20106 diff --git a/results/failed_scaffolds.html b/results/failed_scaffolds.html new file mode 100644 index 0000000..f4b7ab0 --- /dev/null +++ b/results/failed_scaffolds.html @@ -0,0 +1,585 @@ + + + + + + + + + + + + + + +
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    + + + \ No newline at end of file diff --git a/results/failed_scaffolds.smi b/results/failed_scaffolds.smi new file mode 100644 index 0000000..675495b --- /dev/null +++ b/results/failed_scaffolds.smi @@ -0,0 +1,2069 @@ +C(=NCCCCCCOc1ccccc1)Nc1cc[nH+]cc1 3 5 +O=C([N-]S(=O)(=O)c1ccco1)Nc1ccccc1 6 11 +c1ccc(Nc2cc[nH+]c3ccccc23)cc1 10 142 +O=S(=O)(NN=Cc1cccc[nH+]1)c1ccccc1 15 34 +c1ccc2c(N3CCCCCC3)cc[nH+]c2c1 25 7 +c1ccc2c(c1)-c1ccccc1C2[n+]1cc[nH]c1 27 5 +c1ccc2[nH+]nc[nH+]c2c1 30 202 +O=[PH]1OCC2CCC(O2)n2cnc3c[n+](cnc32)C2CCC(CO[PH](=O)O1)O2 32 11 +C(=Cc1ccc2[nH]c3ccccc3c2c1)c1cc[nH+]cc1 34 3 +O=C1C=CC2=Nc3cc4cc[nH+]cc4cc3C2=C1 36 1 +c1ccn2cc[nH+]c2c1 46 219 +c1ccc2c(c1)[nH+]cn2Cc1c2c(cc3c1OCC3)OCC2 48 27 +O=C(C[n+]1c[nH]c2ccccc21)c1ccccc1 51 110 +O=C(C[n+]1cc[nH]c1)c1ccccc1 56 189 +C(=Cc1cc2ccccc2o1)Cn1cc[nH+]c1 57 5 +c1ccc2[nH+]cc[nH+]c2c1 62 810 +c1c[n+](COCC2CCCCC2)c[nH]1 65 2 +c1cnc2[sH+]cnc2c1 87 1 +c1ccc2[o+]cccc2c1 96 51 +c1ccc(Nc2[nH+]ccs2)cc1 111 24 +c1ccc2[o+]c3ccccc3cc2c1 114 6 +c1cnc2[n+](c1)CCN2 116 81 +c1ccc2[nH+]c3c(cc2c1)[nH]c1ccccc13 126 131 +c1ccc(C[n+]2cc[nH]c2)cc1 129 117 +O=c1cc[sH+][nH]1 131 21 +N=[SH](=Nc1ccc2c(c1)CNC(=O)N2)c1ccccc1 132 3 +c1ccc2c(c1)[nH]c1cc3cc[nH+]cc3cc12 137 132 +O=C([N-]S(=O)(=O)Oc1ccccc1)Nc1ncccn1 140 69 +[BH2-]1OC2CCOC2O1 141 1 +O=C(Nc1ccc(-c2cccc[nH+]2)cc1)c1ccccc1 144 3 +c1ccc2oc(Cn3cc[nH+]c3)cc2c1 150 50 +c1ccc(Cn2cc[nH+]c2)cc1 151 110 +C(=Cc1nc2ccccc2[nH]1)c1cc[nH+]cc1 152 5 +c1ccc2c(c1)[nH]c1c[nH+]ccc12 160 330 +[BH2-]1n2cccc2C=C2C=CC=[N+]12 166 141 +c1ncc2[n-]cnc2n1 172 2 +C1=Cc2ccccc2NC1=Cc1[nH+]c2ccccc2s1 174 30 +c1nc2cc3c(cc2[n-]1)OCC3 178 1 +O=C(Nc1cc[nH+]cc1)c1cccc2nc[nH]c12 181 2 +c1ccn2c(c1)[nH+]c1cnccc12 193 22 +c1ccc(C[n+]2c[nH]c3ccccc32)cc1 198 83 +O=C(C=Cc1cc[nH+]cc1)c1cc2ccccc2oc1=O 201 19 +c1ccc2c(c1)[nH+]nc1ccnn12 204 212 +O=C(CCn1c[nH+]c2ccccc21)N1CC2Cc3ccccc3C2c2ccccc21 207 12 +c1ccc2c(c1)-c1ccccc1-2 219 6 +c1ccc2c(c1)CC1CN(CCCn3c[nH+]c4ccccc43)c3ccccc3C21 221 24 +c1ccc2cc(C[n+]3c[nH]c4ccccc43)ccc2c1 222 24 +c1ccc2c([CH+]c3c[nH]c4ccccc34)c[nH]c2c1 225 43 +c1ccc([CH+]c2c[nH]c3ccccc23)cc1 226 30 +O=C(N=[S+]c1ccccc1)Nc1ccccc1 227 46 +C=C1Sc2[n-]c(=O)[nH]c(=O)c2S1 230 2 +O=C([CH-][n+]1ccccc1)c1ccc2c(c1)OCCO2 235 1 +S=C([CH-][n+]1ccccc1)Nc1ccccc1 237 1 +O=C([CH-]C(=S)Nc1ccccc1)c1ccc2c(c1)OCCO2 238 1 +O=C(N=[S+]c1ccccc1)c1ccon1 242 1 +c1ccc2c(Cn3cc[nH+]c3)coc2c1 249 14 +c1cc(N2CCCC2)cc[nH+]1 266 41 +c1c[o+]n[nH]1 276 12 +c1ccc2c(c1)oc1ccc(Cn3cc[nH+]c3)cc12 285 32 +c1cc2cc[nH+]cc2[nH]1 299 3 +O=C(Nc1ccc(-c2cccc[nH+]2)cc1)c1ncc[nH]1 306 1 +[N+]=C1C=CNCC1 313 40 +[N+]=C1C(=O)C2CC3CC(CC1C3)C2 316 1 +c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3[nH+]c2c1 322 6 +[N+]=C1C=CC(=O)C=C1 329 8 +[BH2-]1[NH2+]CCO1 332 19 +O=C(Nc1cc[nH+]cc1)Nc1cccc2ccccc12 358 1 +O=c1[nH][sH+]c2ccccc12 362 19 +S=[PH](NN=Cc1cccc[nH+]1)c1ccccc1 364 1 +S=[PH](NN=Cc1cccc[nH+]1)NN=Cc1cccc[nH+]1 365 2 +c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1 366 54 +c1cc2[nH]cn[n+]2cn1 375 4 +c1ccc2c(c1)Nc1cccc3c1c-2[nH+]c1ccccc13 379 33 +c1cc(-c2cc[nH+]cc2)cc[nH+]1 381 40 +c1ccc2c(c1)[nH]c1c2cc[n+]2c[nH]cc12 383 23 +O=C1C(n2cc[nH+]c2)=Cc2ccccc21 385 2 +O=C(C[n+]1cc[nH]c1)Nc1ccccc1 387 2 +O=[Se](=O)(c1ccccc1)c1nc[nH]n1 389 32 +c1n[nH+]c2cc3c(cc2[nH+]1)CNCC3 392 2 +N=c1[nH]cnc2[nH]c[nH+]c12 396 25 +c1ncc2[nH]c[nH+]c2n1 397 27 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1ccccc1 398 12 +[N+]=c1ccc2nc3ccccc3sc-2c1 399 14 +c1n[nH]c[nH+]1 404 86 +C=c1sc(=Cc2[nH+]c3ccccc3s2)[nH]c1=O 407 36 +c1ccc2[nH+]c3ccccc3[nH+]c2c1 411 91 +C(=Cc1ccc[nH]1)C1=[NH+]c2ccccc2C1 413 16 +C(=Cc1[nH]c2cc3ccccc3cc2[nH+]1)C=C1Nc2ccccc2O1 421 1 +c1cc[n+]2nc[nH]c2c1 431 14 +c1ncc2[nH+]c[nH]c2n1 435 76 +O=C([CH-][n+]1ccccc1)c1ccccc1 439 27 +c1ccc2c(c1)[nH+]cn2Cc1ccc2oc3ccccc3c2c1 441 17 +O=c1ncnc2[nH]c3ccccc3[nH+]c1-2 452 23 +c1cc[s+]cc1 473 37 +c1ccc(CNc2[nH]c3nncc-3c3nc(-c4ccccc4)ncc23)cc1 493 2 +O=c1ccc2c[nH+]ccc2[nH]1 503 2 +O=C1C(Nc2cc[nH+]cc2)C2SCC=CN12 515 40 +O=S1(=Nc2ccc(-c3ccc(-c4ccc5[nH]ccc5n4)cc3)cc2)CCCC1 517 1 +C(=Cc1ccc2ccccc2[nH+]1)c1cc2ccccc2[nH]1 528 9 +c1ccc2c(N3CCCCC3)cc[nH+]c2c1 529 10 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2C1CCC2(CCCCC2)CC1 530 3 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5CCCCC5)c4n3)ccc21 539 11 +C(=Cc1c[nH]c2ccccc12)c1cc[nH+]cc1 542 36 +c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCCCN1 543 1 +c1c[n+]2c([nH]1)CCC2 550 2 +c1cc2[nH]c3cccc4[nH]c5cccc6[nH]c(c1)c2[c+](c34)c65 559 1 +C(=Cc1ccc2ccccc2[nH+]1)c1ccc(N2CCOCC2)cc1 565 4 +c1ccc2c(N3CCNCC3)cc[nH+]c2c1 569 23 +O=C([N-]S(=O)(=O)c1ccccn1)Nc1ncccn1 570 1 +O=c1[nH]cnc2[nH]c[nH+]c12 573 88 +c1ccc2c(c1)[nH+]cc1cncn12 581 2 +c1nc2c[nH+]ccc2[nH]1 591 24 +c1ccc2c(c1)Cn1cc[nH+]c1-2 600 1 +[BH2-]1n2c(cc3c2-c2ccccc2CC3)N=C2C=CC=[N+]12 604 9 +O=C(C[n+]1c[nH]c2c1C(=O)c1ccccc1C2=O)c1ccccc1 610 30 +O=C1c2ccccc2C(=O)c2c1[nH+]cn2-c1ccccc1 611 5 +c1ccc2c(c1)ccc1[n+]2CCc2c-1[nH]c1ccccc21 612 5 +O=c1cc(C[n+]2c[nH]c3ccccc32)c2ccccc2o1 620 7 +c1ccc2c(c1)nnn2Cn1c[nH+]c2ccccc21 621 6 +[N+]=c1ncss1 624 10 +c1cn2c([nH+]1)CCCCC2 629 14 +O=C([N-]c1c[nH+]no1)C1CCCCC1 632 1 +C1=[NH+]CCc2c1[nH]c1ccccc21 646 15 +[N+]=c1ccc2cc3cc4c5c(c3[te]c-2c1)CCCN5CCC4 649 2 +N=C(C[NH+]=Cc1ccc[nH]1)c1cccs1 659 1 +O=C(C=Cc1cc[nH+]cc1)c1ccc2cccc3c2c1CC3 661 1 +O=C(Nc1cccc[nH+]1)c1cc[nH]n1 666 2 +O=c1[nH][sH+]c2c1CCCC2 674 3 +c1ccc2[nH+][nH]cc2c1 680 48 +c1cn2c([nH+]1)CCC2 690 11 +c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 706 1 +c1cc[sH+]c1 707 4 +c1c[nH+][nH]n1 710 72 +c1ccc2c(c1)[nH]c1c2cc[n+]2ncccc12 716 35 +C=C1C=CC(=[N+])C=C1 721 3 +c1ccc(C2C3CNCC2N3)cc1 730 14 +O=C(NCCNS(=O)(=O)c1cc[nH][nH+]1)C1=NOCC1 752 1 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCOCC1 755 1 +C(=C1CN2CC3CCC1CC2CC3)c1ccccc1 766 22 +O=c1cc(-c2cc[nH+]cc2)[nH]c2ccccc12 768 11 +O=C(CC[n+]1cc[nH]c1)c1ccccc1 770 1 +O=C(Nc1cc[nH+]cc1)c1ccc2cc[nH]c2c1 773 18 +c1cn(CCCCCCn2cc[nH+]c2)c[nH+]1 776 9 +c1ccc(CCn2cc[nH+]c2)cc1 777 24 +c1cs[s+]c1 779 4 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2CCCN1CCOCC1 791 1 +c1nn[n-]n1 805 73 +c1c[n+]2c([nH]1)SCCC2 815 2 +c1ccc(CCNc2cc[nH+]cc2)cc1 822 2 +c1ccc(Cn2c[nH+]c3ccccc32)cc1 823 91 +O=c1[nH]ccc2[nH+]cccc12 828 10 +c1ccc2c(c1)[nH]c1ccc[nH+]c12 836 14 +c1ccc2c(c1)[nH]c1cc[nH+]cc12 838 22 +O=C(C=Cc1ccccc1)[n+]1n[nH]c2ccccc21 845 4 +c1ccc(-n2c[nH+]c3ccccc32)cc1 848 16 +C(=Cc1[nH]c2ccccc2[nH+]1)C=C1Cc2ccccc2N1 849 6 +O=C1CC2SCC(C[n+]3ccc[nH]3)=CN12 863 16 +O=C(NNc1[nH+]ccs1)Nc1ccccc1 865 4 +O=[SH](=Nc1ccc(-c2ccc(-c3ccc4nc[nH]c4n3)cc2)cc1)N1CCC1 871 1 +c1ccc2c(c1)N=S=N2 904 31 +c1ccc(-n2ncn[nH+]2)cc1 909 51 +c1ccc(-[n+]2ncn[nH]2)cc1 913 49 +O=C1C[NH+]=Cc2ccccc2N1 919 4 +c1ccc2c(c1)NC(c1ccc3[nH]c[nH+]c3c1)S2 926 1 +c1ccc(Nc2cc[nH+]cc2)cc1 931 117 +c1ccc2c(c1)[nH]c1c[nH+]c3c(c12)CCCC3 936 1 +O=c1occc2c1C=[O+][BH2-]O2 940 12 +c1ccc(Cc2c[nH]c[nH+]2)cc1 966 3 +O=C1[N-]C(=O)C(=Cc2ccccc2)S1 981 3 +C1[BH-]2CC3CC1CC(C2)C3 994 5 +c1cn2ccsc2[nH+]1 999 17 +O=C(C=[PH](c1ccccc1)c1ccccc1)c1ccccc1 1007 18 +O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1CC34CC(N2)SC4=CC1=O 1018 14 +O=C(Cn1cc[nH+]c1)N1CCC2c3ccccc3NC21 1022 16 +O=C1CC[N+](=Cc2ccccc2)[N-]1 1026 4 +c1ccc2c(c1)[n-]c1c3ccccc3[s+]cc21 1036 2 +[BH2-]1OC=CC=[O+]1 1040 8 +C(=NN=CN1CCNCC1)c1cccc[nH+]1 1046 4 +c1c[nH+]cc[nH+]1 1054 18 +O=C(C[n+]1c[nH]c2ccccc21)c1ccc2ccccc2c1 1060 29 +O=C1NCc2[nH+][nH]cc2-c2cncc(c2)OCc2ccccc21 1061 1 +O=C1C=Cc2[nH]c3cc4cc[nH+]cc4cc3c2C1=O 1062 1 +c1c[s+]cs1 1066 2 +C(=Cc1cc2ccccc2o1)Cn1c[nH+]c2ccccc21 1072 15 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1 1102 21 +C1=[NH+]CNc2ccccc21 1108 11 +c1c[sH+]cn1 1110 2 +O=C1[N-]C(=O)C(Cc2ccccc2)S1 1116 15 +C=c1sc(=Cc2[nH+]ccs2)[nH]c1=O 1124 73 +c1ccc2c(c1)[nH+]cc1cc(Nc3cc[nH+]cn3)ccc12 1128 1 +c1ccc(CC[n+]2cc[nH]c2)cc1 1132 6 +c1ccc2c(c1)Nc1c(c[nH+]c3ccccc13)S2 1134 25 +C1=N[PH](N2CCOCC2)=Nc2[nH]ncc21 1139 1 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)SCCCCCS1 1146 1 +c1c[n+]2c([nH]1)SCC2 1150 5 +O=C([N-]S(=O)(=O)C=Cc1ccccc1)c1ccccc1 1152 2 +O=C(Nc1cc[nH+]cc1)c1ccc2ccccc2c1 1162 12 +c1ccc2c(c1)=[NH+]C1(CCCCC1)[NH+]=2 1164 1 +O=C(NN=Cc1ccccc1)c1c[nH]c[nH+]1 1168 6 +c1ccc(CNc2cccc3cc4[n+](cc23)CCc2ccccc2-4)cc1 1169 7 +c1cc2cc(c1)CCc1ccc([sH+]1)CC2 1173 1 +C(=NN=CN1CCCC1)c1cccc[nH+]1 1176 1 +[N+]=C1C=Cc2ccccc21 1190 26 +C(=Cc1cc[nH+]c2ccccc12)c1c[nH]c2ccccc12 1194 7 +O=C(C=Cc1ccc2no[nH+]c2c1)c1ccccc1 1236 5 +C(=C1Nc2c(ccc3ccccc23)S1)c1cc[nH+]cc1 1238 3 +c1cc2cc(c1)Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2 1241 80 +c1cc[se+]cc1 1246 22 +O=C1C(=Cc2cc[nH+]cc2)OCc2ccccc21 1253 14 +c1ccc(-[n+]2c[nH]c3nc4ccccc4nc32)cc1 1260 1 +C(=C1Nc2ccccc2S1)c1cc[nH+]c2ccccc12 1263 26 +c1ccc2c(c1)CCC1=[NH+]CCN12 1268 2 +c1c[nH+]c2cc(N3CCOCC3)ccc2n1 1271 3 +c1ccc2oc(Cn3c[nH+]c4ccccc43)cc2c1 1277 18 +C=c1sc(=Cc2[nH+]c3ccc4ccccc4c3s2)[nH]c1=O 1283 6 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NCC5CC5)c4n3)ccc21 1287 9 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCCCC1 1289 1 +O=[PH]1OCC2CCC(C2)[n+]2cnc3c(c2)ncn3C2CCC(CO[PH](=O)O1)O2 1290 14 +O=c1ccc2[nH+]ccc3c4ccccc4n1c23 1295 27 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5CC5)c4n3)ccc21 1310 22 +C(=C1Nc2ccccc2S1)c1cccc[nH+]1 1312 14 +c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2 1313 17 +C=c1c2ccccc2n2[nH+]ccc12 1319 22 +c1cn(CC2OCCO2)c[nH+]1 1327 4 +O=C(CC[n+]1cc[nH]c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 1339 1 +c1ccc(CCNc2cccc[nH+]2)nc1 1345 22 +c1cnc2c(c1)ccc1[nH+]c3ccccc3n12 1346 2 +c1c[n+](COC[n+]2cc[nH]c2)c[nH]1 1349 1 +N=c1cc[nH]c2cc(Nc3cc[nH+]cn3)ccc12 1350 1 +O=C1CCC(Cn2cc[nH+]c2)O1 1359 12 +[N+]=C1CNC(=O)NC1=O 1362 3 +O=C(Nc1cc[nH+]cc1)c1ccccc1 1367 37 +C1CC2OCC3(C1)CCC1C4CCC5Cc6[nH]n[nH+]c6CC5C4CCC1C23 1369 24 +O=[n+]1[c-]nccc1 1370 1 +O=S(=O)(Nc1ccon1)c1ccc(N=[NH+]c2ccccc2)cc1 1377 1 +[N+]=C1c2ccccc2-c2ccccc21 1385 8 +O=C(C=[PH](c1ccccc1)c1ccccc1)c1cccnc1 1388 8 +C1=CC(=Cc2[nH+]c3ccccc3s2)C=CN1 1390 7 +C(=Cc1cccc[nH+]1)Nc1ccccc1 1392 1 +c1ccc2c(c1)[nH]c1ccc3cc[nH+]cc3c12 1396 9 +O=C(Nc1ccccc1)c1c[nH]n[nH+]1 1403 10 +O=C(Nc1cccc[nH+]1)c1ccccc1 1412 5 +O=C1C=CC(=O)c2cc3c(cc21)C(=O)C1(CCc2cc4cc[n-]c(=O)c4cc21)C3=O 1413 1 +c1ccc2c(c1)[nH]c1c2cc[n+]2ccccc12 1430 2 +c1ccc2c(c1)nnn2C[n+]1cc[nH]c1 1435 3 +O=C1CSC(=Cc2[nH+]c3ccccc3s2)N1 1437 2 +c1ccc2c(c1)CCc1[nH+]ccn1-2 1442 9 +[N+]=C1C=CCCC1 1445 8 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCC[n+]1c[nH]c2ccccc21 1451 1 +O=c1cc[n-]c(=O)[nH]1 1453 1 +C=C1C(=O)N2C=C(C=Cc3cccc[nH+]3)CS(=O)(=O)C12 1458 2 +c1cc2c(ccc3[nH+]onc32)[nH]1 1465 10 +O=C1NC(=S)[N-]C1=Cc1cccs1 1469 9 +O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 1472 15 +c1cn(CCCCCCCCCCn2cc[nH+]c2)c[nH+]1 1492 8 +c1ccc(-c2c[nH]c[nH+]2)cc1 1497 10 +c1ccc2c(c1)[sH+]c1ccccc12 1510 7 +c1ccc(-n2cc[nH+]c2)cc1 1521 56 +c1ccc2c(c1)[nH+]cn2CCCOC1CCCCC1 1522 4 +O=C(OCC1C2CCC(=O)C1C2)c1ccccc1 1539 1 +c1ccc(C[n+]2cc[nH]n2)cc1 1545 17 +c1ccc(-n2cc[nH+]n2)cc1 1546 25 +c1ccc(CNCCCCC[n+]2c[nH]c3ccccc32)cc1 1548 1 +c1nnc(-c2cc[nH+]cc2)[nH]1 1554 3 +O=C1c2cc(-c3cn[nH]c3)ccc2-c2[nH]c3cc(-c4cn[nH]c4)ccc3c21 1574 3 +C1=C2CC(n3c[nH+]c4ccccc43)CCC2C2CCC3CCCC3C2C1 1577 5 +c1ccc2c(c1)=[NH+]C[NH+]=2 1582 55 +c1c[nH+]n(-c2ccc3c(c2)-c2ccnn2CN3)c1 1587 2 +c1nc2c[nH+]cnc2[nH]1 1596 18 +O=C1C=Cc2[nH]c3cc4cc[nH+]cc4cc3c2C12OC1COCC1O2 1605 10 +O=c1[n-]ccs1 1611 36 +c1cc(-c2ccc3n2CCC3)cc[nH+]1 1613 15 +c1ccc2c(c1)[nH+]c1n2CCCCC1 1621 15 +c1cc[n+]2cc[nH]c2c1 1622 31 +O=C1CCN1C(=O)[N-]S(=O)(=O)n1nc[nH]c1=O 1626 17 +c1cc(N2CCOCC2)cc[nH+]1 1631 4 +O=C([N-]S(=O)(=O)c1ccccc1)c1cccnc1 1681 2 +c1ccc2c(c1)C1=Nc3c4ccccc4c4n3[BH-]3n5c(c6ccccc6c5=N4)=NC2=[N+]31 1684 2 +c1cc2[nH+]cn[nH+]c2cn1 1686 1 +O=C([N-][n+]1ccccc1)Nc1ccccc1 1690 1 +O=C(CNC(=O)CNc1c2ccccc2[nH+]c2c1oc1ccccc12)NCCc1c[nH]cn1 1692 1 +C1C[NH+]2CCO[BH-]2O1 1714 2 +O=C1C(=Cc2cc[nH+]cc2)Cc2ccccc21 1725 12 +c1ccc2c(NCCN3CCNCC3)c3oc4ccccc4c3[nH+]c2c1 1728 2 +O=C1CC(=O)[N+](Cc2ccccc2)=C2SC=CN12 1747 7 +C1=CN2C(=CC1=Cc1[nH+]c3ccccc3o1)Sc1ccccc12 1751 1 +C1=C=CC=CC=1 1758 4 +c1ccc2[o+]c3ccccc3nc2c1 1770 22 +C(=Cc1[nH+]c2ccccc2o1)C=C1Nc2ccccc2S1 1780 14 +O=[PH](N=[PH](c1ccccc1)c1ccccc1)c1ccccc1 1791 9 +O=C(NN=Cc1cc[nH+]cc1)c1ccc2ccc3cccnc3c2n1 1805 1 +C(=Cc1[nH]c2cc3ccccc3cc2[nH+]1)C=c1[nH]c2cccc3cccc1c32 1807 1 +c1ccc(COCCn2cc[nH+]c2)cc1 1819 3 +C1=Cc2cccc3[nH+]ccc(c23)N1 1825 5 +c1ccc2c(c1)CCn1c-2[nH+]c2cccnc21 1834 1 +C1CCC2=[NH+]C[NH+]=C2C1 1835 2 +O=C1[CH+]CCCCN1 1843 1 +c1ccc2[s+]snc2c1 1856 13 +O=C(C[n+]1cc[nH]c1)c1ccc2ccccc2c1 1863 33 +O=S(=O)([N-]c1cccnc1)c1ccccc1 1876 21 +c1n[nH+]c2cc3c(cc2[nH+]1)CCO3 1881 2 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5CCCC5)c4n3)ccc21 1883 1 +C1=NCCn2[nH+]c3ccccc3c21 1887 13 +c1ccc(Nc2c3ccccc3[nH+]c3c2oc2ccccc23)cc1 1888 18 +c1cn(C2CC3C4CC5OC6(CCCCO6)CC5C4CCC3C3CCC4CC432)c[nH+]1 1895 6 +O=C1c2ccccc2C(=O)N1C[n+]1cc[nH]c1 1897 2 +O=S(=O)(NN=Cc1cccc[nH+]1)c1cccc2ccccc12 1905 1 +O=S(=O)([N-]c1ccccc1)c1ccccn1 1908 1 +O=C1c2ccccc2C(=O)C2C1[NH+]=CN2C1CC1 1913 6 +c1nsc[s+]1 1915 1 +N=c1[n-]cnc2[nH+]c[nH]c12 1917 2 +C(=Cc1[nH+]c2ccccc2s1)NCc1ccccc1 1919 1 +c1cc(-c2nnc3n2CCC3)cc[nH+]1 1922 4 +O=c1[nH]c[nH+]c2ccccc12 1944 2 +c1ccc2c(c1)[nH+]cc1cccn12 1945 7 +C=C1CNCCC23C(=O)CC1C1COCC(=O)N(c4ccccc42)C13 1960 2 +O=C1CCCN1C(=O)CCc1c[nH]c[nH+]1 1983 1 +O=C(Cn1c[nH+]c2ccccc21)N1CCC2c3ccccc3NC21 1988 44 +[N+]=C1C(=O)Nc2ccccc21 1991 3 +c1c[nH+]c2c([nH+]1)CCC2 1993 15 +c1ccc(NC2=[NH+]CCN2)cc1 2000 5 +c1ccc2c(NCCCN3CCCCC3)c3oc4ccccc4c3[nH+]c2c1 2004 1 +O=C1C[NH+]2CCO[BH-]2O1 2007 1 +c1cnc2cc3[nH]n[nH+]c3cc2c1 2009 3 +O=C(Nc1cc[nH+]cc1)c1cccn2nccc12 2010 7 +O=C1NCc2cc(N=[SH](=O)c3ccccc3)ccc2N1 2011 3 +C1=CC2=[N+](Cc3cnn[nH]3)CCCN2C1 2013 1 +C=c1sc(=Cc2cccc[nH+]2)[nH]c1=O 2023 46 +O=C(Cn1cc[nH+]c1)c1ccccc1 2033 11 +O=C1CC(=O)[n+]2ncsc2N1 2036 12 +C1=[N+](Cc2ccccc2)CC2CCCCN12 2037 11 +C1=Cc2c3c(cccc3cc3[n+]2CCc2cc4c(cc2-3)OCO4)N1 2042 4 +c1ccc2c(c1)OCc1s[cH+]sc1-2 2044 19 +C(=Cc1[nH]c2nc3ccccc3nc2[nH+]1)C=C1NCCS1 2045 1 +[N+]=C1C=Cc2ccccc2C1=O 2048 2 +c1ccc(CCCn2cc[nH+]c2)cc1 2053 19 +c1cc(N2CCCCCC2)cc[nH+]1 2059 2 +O=C(CNC(=O)CCc1ccccc1)CNc1c2ccccc2[nH+]c2c1oc1ccccc12 2060 1 +O=C([N-]c1c[nH+]ns1)Nc1ccccc1 2061 1 +C=c1sc(=Cc2cc[nH+]cc2)[nH]c1=O 2067 6 +c1ccc2c(c1)CCn1c-2[nH+]c2ccccc21 2069 12 +c1ccn2c(c1)c[n+]1ccccc21 2071 1 +C1=Nn2c([nH+]c3ccccc32)SC1 2083 8 +O=C(C[n+]1c[nH]c2ccccc21)c1cccs1 2084 1 +c1nc2cc[nH+]cc2[nH]1 2090 3 +c1ccc2c(c1)c[nH+]c1c[nH]nc12 2109 4 +C1=[NH+]c2ccccc2N2CCC[NH+]=C12 2112 3 +c1cc(CC2CCCN2)[nH][nH+]1 2117 6 +O=C(NN=Cc1cno[nH+]1)c1c[nH]cn1 2121 1 +O=c1oc2ccccc2cc1Cn1cc[nH+]c1 2124 6 +O=C1NCCc2nc(-c3cc[nH+]cc3)ccc21 2128 1 +C1=[NH+]CCn2cccc21 2155 26 +c1cc(N2CCSCC2)cc[nH+]1 2160 1 +O=C1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 2161 1 +O=C([N-]c1ccn[nH]1)c1ccccc1 2162 3 +c1ccc2c(c1)[nH]c1c3cc[nH+]cc3ccc21 2170 2 +C(=Cc1[nH+]c2ccccc2s1)c1cc[nH]c1 2179 1 +O=C1CNCCCCCCOc2ccc(cc2)N2CCCC2C(=O)N=CNCc2ccc(cc2)N1 2180 1 +O=C(C[N+]1=C2C=CCN2CCC1)c1ccccc1 2181 1 +C1=NNS2=C1C=NN2 2184 1 +C(=Cc1c[nH]c2ccccc12)c1ccc2ccccc2[nH+]1 2192 16 +O=C1[CH-]C(=O)c2ccccc21 2198 7 +c1ccc([N+]2=C3CCCCCN3CC2)cc1 2217 14 +c1ccc(C2C[NH+]=C3CCCCCN32)cc1 2219 12 +c1ccc2c(N3CCOCC3)cc[nH+]c2c1 2222 8 +c1c[n+](C2CCCC2)c[nH]1 2223 6 +c1ccc(Cn2cc[nH+]n2)cc1 2226 14 +O=C1C=C(N=[PH](c2ccccc2)c2ccccc2)CO1 2231 2 +O=C1CC2CC(SCCNc3cccc[nH+]3)=CN12 2233 1 +c1nnn[n-]1 2238 42 +C1=NN(c2ccccc2)C[NH+]=N1 2242 8 +C1=NNC[N+](c2ccccc2)=N1 2246 8 +c1cc(C[n+]2cc[nH]c2)ncn1 2248 2 +c1cc[o+]cc1 2252 27 +[N+]=c1c2ccccc2oc2ccccc12 2257 1 +O=C1CC2CC(c3cn4c[nH+]cc4s3)=CN12 2271 46 +O=c1cc(-c2cc[nH+]cc2)oc2ccccc12 2294 1 +C=C1CC[n+]2c1[nH]c1cc3ccccc3cc12 2296 4 +c1n[nH+]c2cc3c(cc2[nH+]1)CCC3 2297 27 +C(=Cc1[nH]c2cc3ccccc3cc2[nH+]1)C=C1Cc2ccccc2N1 2301 4 +c1cn(COC2CCCCC2)c[nH+]1 2302 1 +c1c[n+](COC2CCCC2)c[nH]1 2303 2 +[CH+]1NCCN1 2308 10 +c1ccc2c(c1)cc[n+]1ccc(N3CCOCC3)nc21 2310 1 +c1cncc(-c2c[nH]c[nH+]2)c1 2318 1 +O=C(Nc1cccc[nH+]1)C1CCCN1 2319 6 +C(=C1Nc2ccccc2S1)c1c2ccccc2[nH+]c2c1oc1ccccc12 2321 6 +O=C1CCCc2c1c[n+]1n2CCC1 2322 1 +c1cnc2[nH+]ccn2c1 2324 18 +O=C1CN(N=Cc2ncco2)C(=O)[N-]1 2328 10 +c1ccn2[nH+]cnc2c1 2357 21 +C=c1sc(=C2SC(=Nc3[nH+]c4ccccc4s3)NC2=O)[nH]c1=O 2359 10 +c1ccc(OCCn2c[nH+]c3ccccc32)cc1 2366 7 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2C1CC1 2374 6 +[CH+]1NCCCN1 2379 5 +[BH2-]1n2cccc2N=C2C=CC=[N+]12 2390 12 +O=S(=O)([N-]c1cnc2ccccc2n1)c1ccccc1 2407 42 +c1ccc2nc(-[n+]3cc[nH]c3)cnc2c1 2408 16 +O=C([N-]S(=O)(=O)c1ccco1)Nc1ccc2c(c1)Cc1ccccc1-2 2410 1 +C1=Cc2ccccc2-c2cc3c(cc2C=C1)OCO3 2411 2 +c1ccc2c(c1)[nH]c[n+]2-c1ncc2c(n1)N1CCOCC1CO2 2421 2 +c1ccc2[nH+]c(N3CCOCC3)[nH]c2c1 2423 1 +O=C1NCCc2[nH+]c3ccccc3[nH+]c21 2435 8 +c1ccc2c(c1)ccc1[o+]c3ccccc3nc12 2436 1 +O=C1C=C([N-]S(=O)(=O)c2ccccc2)C(=O)c2ccccc21 2439 16 +O=C1C=C([n+]2cc[nH]c2)C(=O)c2ccccc21 2440 11 +c1ccc2[nH+][nH]nc2c1 2450 7 +O=C1c2ccccc2C(=O)C2C1[NH+]=CN2Cc1ccccc1 2456 8 +c1ccc2[nH][nH+]nc2c1 2469 1 +c1nc[s+]s1 2472 6 +O=C1C=CC2=[NH+]CCc3c[nH]c1c32 2474 6 +[N+]=c1ccc2cc3cc4c5c(c3[se]c-2c1)CCCN5CCC4 2477 6 +C(=CC1=[NH+]c2ccc3ccccc3c2C1)C=C1Cc2ccccc2N1 2486 1 +O=S(=O)(C=Cc1ccc2no[nH+]c2c1)c1ccccc1 2501 10 +c1ccc2[s+]c3ccccc3nc2c1 2503 9 +c1ccc2c(c1)n1cccc1c1cccn[n+]21 2504 14 +c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 2505 1 +C1=CC2=[N+](Cc3ccccc3)CCN2C=C1 2507 1 +C1=CC2=[NH+]C(c3ccccc3)CN2C=C1 2509 2 +O=C1CCCC(=O)NCCCNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCCCN1)C4=O 2512 2 +c1cc2cn[nH]c2c[nH+]1 2532 3 +[N+]=c1ccc2cc3cc4c5c(c3sc-2c1)CCCN5CCC4 2536 6 +C1=C[NH+]=N1 2546 1 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCCC1 2570 1 +c1ccc(-c2c[nH]cn2)[nH+]c1 2591 6 +[N+]=C1C(=O)C2CC3CC1CC2C3 2607 1 +O=C(CS[PH](=N[PH](=O)c1ccccc1)c1ccccc1)NCc1ccccc1 2612 1 +O=C(Nc1cccc2cc3[n+](cc12)CCc1ccccc1-3)c1ccccc1 2616 4 +O=[SH]1=NC=Nc2ccccc21 2625 30 +O=c1c2ccc[nH+]c2n2n1Cc1ccccc1C2 2626 1 +c1c[nH+]cc(-c2cc[nH+]cc2)c1 2627 6 +O=C(Nc1ccccc1)c1c2ccccc2[nH+]c2ccccc12 2629 3 +c1cc2c[nH+]ccn2c1 2632 9 +[N+]=c1ccc2cc3ccccc3oc-2c1 2635 28 +c1cc2n([nH+]1)CCCN2 2639 1 +O=c1[n-]c(=O)[nH]c(=O)[nH]1 2653 1 +c1ccc(OCCCn2c[nH+]c3ccccc32)cc1 2674 3 +O=C1c2ccccc2C(=O)c2c1[nH+]nn2Cc1ccccn1 2675 1 +c1c[n+](Cc2ccc3scnc3c2)c[nH]1 2678 1 +C1=CC(=Cc2[nH+]c3ccccc3s2)c2ccccc2N1 2683 17 +C=c1sc(=Cc2[nH+]c3ccccc3o2)[nH]c1=O 2688 1 +c1c[nH+]c2c([nH+]1)CCCCC2 2709 14 +c1ccc(COC[n+]2cc[nH]c2)cc1 2710 6 +C1C[NH+]=[NH+]1 2738 4 +O=c1cc(-c2c[nH]c[nH+]2)c2nccc3c4ccccc4n1c23 2758 2 +C1=CC2Cc3c4[nH]c5ccccc5c4cc[n+]3CC2CO1 2768 4 +c1ccc([N+]2=C3SCCCN3CC2)cc1 2770 7 +c1csc(C2C[NH+]=C3SCCCN32)c1 2772 4 +c1cn[n+]2cn[nH]c2c1 2779 4 +C(=Cc1cccc[nH+]1)c1ccc(Nc2ccccc2)cc1 2787 1 +O=c1cc(C[n+]2cc[nH]c2)[nH]c(=O)[nH]1 2793 1 +c1cc2[nH+][nH]nc2c2nonc12 2796 1 +c1cc[te+]cc1 2799 20 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1cccnc1 2814 1 +O=C([N-]S(=O)(=O)OCC1CCCO1)c1ccccc1 2825 10 +C1=c2ccccc2=CN=c2ccccc2=C1 2826 1 +c1cc[n+]2c(c1)-c1n3ccccc3c[n+]1CC2 2829 1 +c1n[nH+]n[nH]1 2835 4 +C1=Cc2ccccc2NC1=Cc1cccc[nH+]1 2840 6 +c1c[n+](COC2CCCCC2)c[nH]1 2843 2 +c1n[nH+]c2n1CCCCC2 2846 10 +C1Cc2[nH+][nH]nc2-c2nonc21 2857 4 +c1ccc2[nH+]c3c([nH+]c2c1)CCCC3 2858 8 +C1=Cc2ccccc2NC1=Cc1cc[nH+]c2ccccc12 2860 4 +O=C1NC=CC1=[PH](c1ccccc1)c1ccccc1 2862 5 +O=C(C[n+]1cc[nH]c1)c1cccs1 2865 4 +O=C1CC2CSC(C=Cc3cc[nH+]cc3)=CN12 2869 1 +O=C([N-]Cc1ccccc1)c1c[nH]nn1 2873 1 +c1ccc2[nH+]c3c(cc2c1)[n-]c1ccccc13 2882 14 +O=C([N-]S(=O)(=O)c1cccs1)c1cccnc1 2883 2 +C=c1[nH]c(=Cc2[nH+]c3ccccc3s2)[nH]c1=O 2890 1 +C(=Cc1[nH+]c2ccccc2s1)C=C1Nc2ccc(C=Cc3ccccc3)cc2S1 2899 1 +C1=CC2=[N+](CC=Cc3ccccc3)CCCN2C1 2910 1 +O=C(Nc1cc[nH+]cc1)C(=O)c1ccn2ccccc12 2913 5 +O=c1cc[nH+]c2cccnn12 2925 5 +O=C1C=C([N-]S(=O)(=O)c2cccs2)C(=O)c2ccccc21 2941 7 +O=C1Nc2ccccc2C1=Cc1cc[nH+]cc1 2947 22 +c1ccc2c(c1)CCN(c1cc[nH+]cc1)C2 2953 6 +O=C1C(Nc2cccc[nH+]2)C2SCC=CN12 2957 3 +c1n[nH+]c2c3c(ccc2[nH+]1)CCCC3 2959 1 +c1cc2cnc(-c3cc[nH+]cc3)nc2[nH]1 2961 1 +c1ccc(-c2cc3ccccc3[nH]2)[nH+]c1 2965 1 +c1ccc2[n-]cnc2c1 2971 8 +C1=C2CC(n3c[nH+]c4ccccc43)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 2980 8 +C(=Cc1c[nH]c2ccccc12)C1=[NH+]c2ccccc2C1 2985 1 +O=C1C(=O)c2c([nH]c(=O)c3ccccc23)-c2occc21 2986 12 +c1c[nH+]c2cc[nH]c2c1 2993 31 +c1ccc2c(c1)ccc1nc3[nH+]cccc3n12 2994 2 +O=C1CC(=O)[n+]2c(sc3ccccc32)N1 2997 18 +O=C1c2ccccc2C(=O)C2[NH+]=C(C=Cc3c[nH]c4ccccc34)NC12 2999 4 +c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCNc1cc[n+](c3ccccc13)C2 3006 1 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1c[nH]cn1 3008 1 +c1cncc([SH-]c2ccc3ccccc3c2)c1 3014 1 +C1=CC[S+]=C1 3017 1 +O=C1c2ccccc2C(=O)c2c(NCCNP34=N[PH](=NP=N3)OCCOCCOCCOCCO4)cccc21 3029 1 +c1ccc2c(c1)[PH2+]c1ccccc1-2 3042 1 +c1n[nH+]c2c3c(ccc2[nH+]1)CCC3 3044 5 +O=C1Cc2c3ccccc3c(c3ccccc23)CC(=O)N1 3061 1 +O=C1NCc2cc(-c3ccn4ncc(-c5cnco5)c4n3)ccc21 3067 1 +C(=Cc1[nH]cc[nH+]1)c1ccc(C=NNC2=NCCCN2)cc1 3071 1 +C1=S=Nn2c1nc1ccccc12 3076 8 +c1ccc2c(NCCN3CCCCC3)cc[nH+]c2c1 3081 1 +c1ccc(OCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 3084 1 +[N+]=c1ccc2cc3cc4c(cc3sc-2c1)NCCC4 3090 4 +c1ccc2cc(Cn3cc[nH+]c3)ccc2c1 3092 13 +c1cc(NCCCN2CCCCC2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 3106 1 +O=C1C(c2ccc(C3=[NH+]c4ccccc4C3=O)cc2)=[NH+]c2ccccc21 3112 1 +C1=CC2=NC1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2 3118 1 +c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCCN1 3143 1 +C(=Cc1[nH]c2ccccc2[nH+]1)Nc1ccccc1 3144 13 +c1cc2cc(c1)CNc1cc[n+](c3ccccc13)Cc1ccc(cc1)C[n+]1ccc(c3ccccc31)NC2 3145 1 +O=C(N=[S+]NCCc1ccccc1)Nc1ccccc1 3147 1 +N=[SH+](NCCc1ccccc1)c1ccccc1 3148 1 +O=C1C2=[NH+]C3CCCCC3[NH+]=C2c2ccccc21 3149 2 +c1ccc2c3nnc(c2c1)SCCCSc1nnc(c2ccccc12)SCCCS3 3159 1 +O=C1C=Cn2ccc[n+]21 3162 1 +O=C(C=Cc1ccccc1)Nc1cc[nH+]cc1 3164 2 +O=C1c2ccc[n+]3c2-c2c1ccc[n+]2CC3 3167 1 +c1cc(NCCN2CCOCC2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 3198 1 +c1[nH+]n[nH]c1CC1CCCN1 3201 2 +O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1CCC(=O)C3(CCN2)C1 3202 1 +c1cn2cnnc2c[nH+]1 3209 1 +c1cnn2cn[nH+]c2c1 3213 11 +C(=CC1=[NH+]c2ccccc2C1)Nc1ccccc1 3214 4 +O=[Se](=O)(C=Cc1ccc2[nH]ccc2c1)c1ccccc1 3215 2 +c1ccc(N2CN[NH+]=N2)cc1 3232 2 +N=C([N-]S(=O)(=O)c1ccccc1)[n+]1ccccc1 3235 3 +O=S(=O)(N=C[N-]S(=O)(=O)c1ccccc1)c1ccccc1 3236 3 +O=C1[N-]S(=O)(=O)c2ccccc21 3237 1 +C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3 3253 3 +O=C1OCCN1c1ccc(-c2cc[nH+]cc2)cc1 3258 5 +O=[PH](NN=Cc1cccc[nH+]1)Oc1ccccc1 3261 2 +O=C(NN=Cc1cc[nH+]c2ccccc12)c1ccccn1 3265 2 +c1cn(CCCCCCCCn2cc[nH+]c2)c[nH+]1 3275 1 +[N+]=c1ccc2nc3ccccc3oc-2c1 3276 12 +O=C1CC(c2ccccc2)S(=O)(=O)[N-]1 3283 11 +N=c1[n-][nH]c[nH+]1 3289 1 +C(#Cc1ccccc1)COC[n+]1cc[nH]c1 3296 2 +O=C(C[n+]1cc[nH]c1)c1cccc2ccccc12 3309 1 +c1c[nH+]c2nc[nH]c2c1 3312 9 +O=C1Cc2cc3n(c(=O)c2CO1)Cc1c-3nc2cc3c(cc2c1Cn1cc[nH+]c1)OCO3 3313 1 +C1=CC(=Cc2ccc3ccccc3[nH+]2)C=CN1 3315 6 +C1=Cc2cc3ccc(cc4ccc([nH]4)c(-c4cc[nH+]cc4)c4nc(cc1n2)C=C4)[nH]3 3323 2 +c1n[nH+]c[nH]1 3336 16 +O=S(=O)(NN=Cc1ccnc[nH+]1)c1ccccc1 3337 3 +c1ccc2c(c1)[nH]c1c3[n+](ccc12)CCCC3 3339 6 +O=C(N1CCCCC1)n1cc[nH+]c1 3345 1 +C(=Cc1[nH+]ccs1)Nc1ccccc1 3350 4 +O=C1NCc2cc(-c3ccn4ncc(-c5cn[nH]c5)c4n3)ccc21 3359 7 +O=C1C(C=C2Nc3ccccc3S2)=CC1=Cc1ccc2ccccc2[nH+]1 3364 3 +c1cn2cc3[nH]c[nH+]c3nc2n1 3369 1 +c1ccc2c(c1)[n-]c1c2cc[n+]2ccccc12 3377 1 +O=S(=O)([N-]c1ccccc1)c1ccccc1 3378 4 +[N+]=c1ccc2cc3ccccc3[se]c-2c1 3380 5 +c1cc(-c2cc[nH+]cc2)[nH]n1 3393 1 +c1ccc2[sH+]ccc2c1 3397 31 +O=[PH]1OCC2CCC(O2)n2ccc3c[n+](cnc32)C2CCC(CO[PH](=O)O1)O2 3405 1 +c1cc(C2=NNCC2)cc[nH+]1 3408 1 +O=C(Cc1cccs1)[N-]C1C(=O)N2C=CCSC12 3420 1 +c1cn(C2CC3C4CCCC4CCC3C3CCC4CC432)c[nH+]1 3422 6 +c1cn(CCCCCCCCCCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 3428 1 +C1=Nc2ccccc2C=Nc2ccccc21 3432 4 +c1cc[n+]2c(c1)-c1[nH]c3ccccc3c1CC2 3433 3 +c1ccc2c(c1)ccc1[nH+]ccn12 3440 1 +O=C(Nc1cc[nH+]cc1)c1cc[nH+]cc1 3445 1 +C1=Cc2ccccc2C(=Cc2ccc3ccccc3[nH+]2)N1 3455 1 +O=c1[nH]c(=O)c2cc3ccccc3c3ccccc3cc1-2 3485 2 +c1ccc2cc(OP34=N[PH](=NP=N3)OCCOCCOCCOCCO4)ccc2c1 3489 1 +O=S(=O)(NCCCn1cc[nH+]c1)c1ccccc1 3490 3 +c1cc2cccc3c4cc5n[n+]6c7ccccc7n7cccc7c6cc5cc4c(c1)c23 3497 1 +c1nn2c[nH+]nc2s1 3499 3 +c1c[n+]2c(s1)NCC2 3503 7 +[N+]=c1ccc2nc3c(ccc4ccccc43)oc-2c1 3504 11 +O=[PH]1OCCCCCC[n+]2cnc3c(c2)ncn3C2CCC(CO[PH](=O)O1)O2 3505 1 +c1c[nH+]c(-c2c[nH]cn2)cn1 3510 2 +C1=C2CC(n3cc[nH+]c3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 3517 10 +c1ccc(CCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 3521 9 +[N+]=c1ccc2c(ccc3cc4ccccc4sc32)c1 3548 1 +O=C1CCC(Cn2ccc[nH+]2)O1 3551 6 +c1ccc2c(c1)[nH]c1[nH+]cccc12 3555 7 +C1=Cc2cc3ccc([nH]3)c(-c3cc[nH+]cc3)c3ccc(cc4nc(cc1n2)C=C4)[nH]3 3569 2 +O=C1C=C(c2cc[nH+]cc2)S(=O)(=O)c2ccccc21 3572 1 +c1ccc(-[n+]2nnn[nH]2)cc1 3575 5 +c1ccc(CCn2nnn[nH+]2)cc1 3577 12 +c1cc2[nH]c3cccc4oc5cccc6[nH]c(c1)c2[c+](c34)c65 3580 1 +C1=CC2=NC1=Cc1ccc([nH]1)C=C1CC(=CC3=NC(=C2)C=C3)c2ccccc21 3598 2 +O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1cccc2[nH+]cccc12)C3=O 3600 1 +c1ccc(OCCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 3608 1 +c1c[n+](CC2CO2)c[nH]1 3611 2 +O=S(=O)([N-]c1cnc2ccccc2n1)c1cccs1 3614 9 +O=C(C[N+]1=CNCC1)c1ccccc1 3616 1 +O=C(NN=Cc1cno[nH+]1)c1cccnc1 3620 1 +c1ccc2c(N3CCCC3)cc[nH+]c2c1 3630 10 +c1nc[n-]n1 3635 3 +O=S(=O)(NN=Cc1cccn[nH+]1)c1ccccc1 3646 3 +c1ccc2c3c4c(cccc4cc2c1)[SH+]C3 3657 1 +C1=CC(=CC=[N+]2CCc3ccccc32)CCN1 3662 1 +O=C([N-]S(=O)(=O)c1ccco1)Nc1c2c(cc3c1CCC3)CCC2 3664 2 +c1ccc2cc(Cn3c[nH+]c4ccccc43)ccc2c1 3668 6 +C(=Cc1c[nH]c2ccccc12)c1cccc[nH+]1 3675 4 +c1cc2cc(c1)CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2 3691 4 +c1cn(Cc2c3c(cc4c2OCC4)OCC3)c[nH+]1 3698 8 +c1ccc2cc(C[n+]3cc[nH]c3)ccc2c1 3699 23 +O=C(NCc1ccccc1)Nc1ccnc[nH+]1 3702 3 +c1cc(N2CCCCC2)nc[nH+]1 3704 12 +C=C1C=Nc2ccccc2[N-]1 3706 7 +O=C(NN=Cc1cc[nH+]c2ccccc12)c1ccncn1 3713 2 +c1ccc(CNc2[nH+]ccs2)cc1 3721 1 +[N+]=C1CCOC1 3729 1 +O=c1[n-]c2c(cnc3cccc[n+]32)s1 3732 1 +O=C(Nc1nccs1)c1ccn2c(=O)c(C=Cc3nnn[nH]3)cnc2c1 3740 10 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCCC[n+]1c[nH]c2ccccc21 3741 2 +O=[SeH](=NS(=O)(=O)c1ccccc1)c1ccccc1 3744 1 +N=[Se](=O)(c1ccccc1)c1ccccc1 3745 1 +O=C(C[n+]1cc[nH]c1)c1ccc2c(c1)COC2 3747 2 +c1c[s+]no1 3755 7 +O=[Se](=O)(C=Cc1cccc2[nH]ccc12)c1ccccc1 3757 2 +c1cnc(NCCCCCCCCCCNc2nccc[nH+]2)[nH+]c1 3758 1 +O=C1[CH-]C(=O)c2ncccc21 3761 1 +O=c1c2ccccc2[sH+]c2ccccc12 3770 2 +O=C1C[n+]2ccc3c(c2CO1)C(=O)c1cc(=O)c2c(cc1-3)OC1OCCCC21 3771 1 +O=C1C=C(c2cc[nH+]cc2)S(=O)(=O)N1 3778 1 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5CCC5)c4n3)ccc21 3788 2 +O=c1oc2ccccc2cc1Cn1c[nH+]c2ccccc21 3793 18 +O=c1ccc2ccc3[nH]c[nH+]c3c2o1 3796 3 +c1ccc2c(c1)[nH]c1c3ccc[nH+]c3ccc21 3801 3 +O=C1CC2SCC(CNc3[nH+]ccs3)=CN12 3806 4 +c1ccc(CCNc2cccc3c2=NC2(CCCCC2)[NH+]=3)cc1 3807 1 +C(=Cc1[nH+]c2ccccc2s1)c1ccc2c(c1)CCN2 3823 1 +N=c1[cH-][nH+]no1 3838 9 +O=C1c2ccccc2C(=O)c2c1[nH+]nn2Cc1ccccc1 3840 1 +C1=NN(c2ccc(-c3cc[nH+]cc3)cc2)CC1 3851 1 +[N+]=C1C(=O)CCCC1=O 3877 1 +c1ccc2c(c1)[n-]c1c3[n+](ccc12)CC1CCCCC1C3 3894 1 +C1=C2CCCCC2C2CCC3C(CCC3n3cc[nH+]c3)C2C1 3905 12 +c1ccc([N+]2=C3CCCCN3CC2)cc1 3909 20 +c1ccc(C2C[NH+]=C3CCCCN32)cc1 3911 8 +O=C1C[NH2+][BH2-]O1 3918 7 +c1ccc(-[n+]2cc[nH]c2)cc1 3920 7 +C1=CCC(COCCCn2c[nH+]c3ccccc32)CC1 3923 4 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCCO[NH+]=NN1CCOCC1 3924 1 +O=S(=O)(NN=Cc1c2ccccc2[nH+]c2ccccc12)c1ccccc1 3925 6 +c1cc2[nH]nc(-c3cc[nH+]cc3)c2cn1 3935 1 +O=C1Cc2c3nc(cc4ccc(cc5nc(cc6[nH]c2CC6)C=C5)[nH]4)C=C13 3937 1 +O=c1nccc[n-]1 3938 2 +O=C(C=Cc1cc[nH+]cc1)c1cc2ccccc2o1 3952 4 +c1n[nH+]c2cc3c(cc2[nH+]1)CCCC3 3955 1 +O=C1NC(=O)C(=CC2=[N+]3C=C(c4ccccc4)N=CC3N=C2)N1 3964 4 +C=C1CNC(C(=O)Nc2cccc[nH+]2)C1 3978 2 +c1cc2[nH]c3cccc4oc5cccc6oc(c1)c2[c+](c34)c65 3980 2 +c1ccc2c(c1)Nc1ccc(Nc3ccc4nc5ccccc5[nH+]c4c3)cc1N2 3983 1 +O=[PH]1OCC2CCC(O2)n2cnc3c[n+](cnc32)C2CCC(CO[PH](=O)O1)S2 3988 4 +c1cn2c([nH+]1)SCC2 3993 9 +C1=CC2=[N+](Cc3ccccc3)CCCN2C1 4005 13 +c1cc(-c2cc[nH+]cc2)n[nH]1 4015 18 +c1n[nH+]c2c3c(ccc2[nH+]1)OCCC3 4016 1 +C1=[NH+]c2ccccc2CC1=C1C=[NH+]c2ccccc21 4027 1 +C(=Cc1[nH]c2nc3ccccc3nc2[nH+]1)C=C1Cc2ccccc2N1 4033 11 +c1ccc(COCCCn2c[nH+]c3ccccc32)cc1 4046 5 +C1=Cc2n[n+]3ccccc3nc2N[N-]1 4049 1 +c1ccc2nc(Cn3cc[nH+]c3)ccc2c1 4054 5 +c1cc(N2CCCCC2)c2c(c1)=[NH+]C1(CCCCC1)N=2 4057 1 +[BH2-]1[NH2+]Cc2ccccc21 4058 1 +C1=C2CC(n3cc[nH+]c3)CCC2C2CCC3CCCC3C2C1 4060 10 +O=C1C=[NH+][BH2-]O1 4078 1 +O=C1Cc2ccc(cc2)OCCCn2cc(nn2)COc2ccc(cc2)-c2cccc(c2)CN1 4098 1 +[N+]=C1C(=O)C=CC2=C1C(=O)C1OCCCC1C2=O 4100 4 +[N+]=c1ccc2cc3ccccc3sc-2c1 4108 12 +c1ccc2c(c1)[n-]n1c3ccc4nonc4c3n[n+]21 4126 1 +c1ccc(N=[S+]c2ccccc2)cc1 4132 1 +C1=NC2=S(S1)SC=N2 4138 2 +c1ccc2c(c1)[nH]c1ccc3c[nH+]ccc3c12 4143 4 +O=C1c2c3[nH]c4ccccc4c3cc[n+]2C2CC1CCO2 4150 1 +C(=Cc1ccc(N2CCCCC2)cc1)C1=[NH+]c2ccccc2C1 4151 1 +c1ccc(-c2[nH+]cn3ccccc23)cc1 4154 1 +c1ccn2c(-c3[nH+]cc4ccccn34)[nH+]cc2c1 4156 1 +O=C1CN[BH2-]O1 4159 1 +O=S(=O)([N-]c1ncn[nH]1)c1ccccc1 4166 1 +O=C(Nc1cc[nH+]cc1)OCC1CCCO1 4167 2 +C1=[NH+]C2CCCCC2[NH+]=C1 4174 9 +O=C(NCCC[n+]1cc[nH]c1)c1cccc2ccccc12 4176 1 +c1ccc2cc(CNCCC[n+]3cc[nH]c3)ccc2c1 4178 1 +C(=C1Nc2ccccc2S1)c1cc[nH+]cc1 4200 3 +c1csc([PH2+]c2cccs2)c1 4209 3 +c1cncc(C[PH2+]c2cccs2)c1 4211 1 +c1ccc(C[PH2+]c2cccs2)nc1 4214 1 +c1ccc2c([CH+]c3csc4ccccc34)c[nH]c2c1 4222 1 +O=C1C=N[N+]2=Cc3ccccc3O[BH-]2O1 4237 2 +C(=Cc1ccc2ccccc2[nH+]1)c1ccc2[nH]c3ccccc3c2c1 4245 7 +c1ccc2c(c1)c[n+]1n2CCCC1 4251 2 +c1ccc2oc(C[n+]3cc[nH]c3)cc2c1 4256 5 +O=c1c2ccccc2ncn1CC[n+]1cc[nH]c1 4257 5 +[BH2-]1OCCc2cccc[n+]21 4263 1 +O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 4280 4 +c1ccc2cc3[nH+]c4ccccc4[nH+]c3cc2c1 4282 2 +O=C1CC(=O)[n+]2ccsc2N1 4297 6 +c1csc(C2C[NH+]=C3CCCCN32)c1 4303 8 +C=c1sc(=Cc2cc[nH+]c3ccccc23)[nH]c1=O 4307 1 +c1cc(N2CCCCC2)cc[nH+]1 4322 15 +O=C1Cc2ccccc2[N-]1 4354 1 +C(=CN1CCNCC1)c1cccc[nH+]1 4357 1 +O=c1[nH]cnc2c1[nH+]c1n2C2CCC(C1)O2 4366 1 +O=C1c2ccccc2C(=O)N1CCCCCCCCCCCC[n+]1c[nH]c2ccccc21 4368 1 +C(=Cc1cc2c3c(c1)CCCN3CCC2)c1cc[nH+]cc1 4372 5 +O=C(N=[S+]c1ccccc1)c1cccnc1 4382 2 +O=C1C(=Cc2cc[nH+]cc2)Oc2ccccc21 4386 21 +c1ccc2c(c1)[nH]c1[nH+]c3ccncc3cc12 4397 5 +O=C(Nc1cccc2cc3[n+](cc12)CCc1ccccc1-3)C1CCCC1 4398 1 +O=[SH]1=Nc2nccn2-c2ccccc21 4400 2 +c1ccc2c(c1)[nH]c1cc[n+]3ncccc3c12 4407 5 +O=c1[nH]ccc2nc(NC3C4CCCC3C4)c3ccccc3c12 4408 1 +c1ccc([N+]2=C3SCCN3CC2)cc1 4419 9 +c1ccc(C2C[NH+]=C3SCCN32)cc1 4421 9 +c1ccc(COc2ccc3[nH]c[nH+]c3c2)nc1 4427 2 +c1ccc2c3[nH+]c4ccccc4[nH]c-3cc2c1 4442 1 +O=C1CC2CC(SCCNc3cc[nH+]cc3)=CN12 4452 2 +O=C(OCC12COC3CC(=O)C1CC32)c1ccccc1 4478 11 +O=C(OCC1CCCC(OC23CC4C(=O)CC2OCC43)O1)c1ccccc1 4481 6 +c1cc2c3c(cccc3c1)-c1n[n+]3c(cc1-2)[nH]c1ccccc13 4491 14 +c1ccc2c(c1)C1CCC2[n+]2cc[nH]c21 4496 9 +O=C(CC1CCCC1)Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4 4513 1 +c1ccc2c(c1)c1cc[n+]2CCC2(CC[n+]3ccc(c4ccccc43)NCCC3(CCN1)OCCO3)OCCO2 4515 1 +O=S1(=O)[N-]C=Nc2ccccc21 4516 2 +O=S(=O)(NN=Cc1[nH+]ccc2ccccc12)c1ccccc1 4517 1 +O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCn1cc[nH+]c1 4519 1 +c1c[n+](COC2CCCCCCC2)c[nH]1 4520 1 +c1ccc2c(c1)[nH+]c1n2CCC1 4522 2 +c1c[n+](CCCCCCCn2cc[nH+]c2)c[nH]1 4540 1 +c1ccc2c(c1)[nH]c[n+]2CCOCC[n+]1c[nH]c2ccccc21 4545 1 +C(#Cc1ccccc1)CCOC[n+]1cc[nH]c1 4556 2 +C(=NN=CN1CC2CCC(CC2)C1)c1cccc[nH+]1 4562 1 +O=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccnc[nH+]1 4570 1 +c1ccc2c(c1)[CH+]CN2 4572 2 +c1ccc2[nH+]c3c([nH+]c2c1)CCC3 4573 4 +c1c[n+]2c([nH]1)CCCC2 4592 5 +O=c1[nH]ccc2cc[nH+]cc12 4594 1 +c1ccc2c(c1)Cc1c3[nH]c4ccccc4c3cc[n+]1-2 4596 3 +O=C1CC2CC(C=Cc3cc[nH+]cc3)=CN12 4599 1 +C1=Nc2ccccc2C2=[NH+]CCN12 4612 1 +O=C1C([N-]c2cc[nH+]cc2)C2SCC=CN12 4621 2 +c1ccc2c(c1)[nH]c1cccc[n+]12 4632 2 +c1ncc2ncn(-c3cc[nH+]cc3)c2n1 4642 1 +c1ccc2c(NCCCCCCCCCCNc3cc[nH+]c4ccccc34)cc[nH+]c2c1 4645 5 +O=C(Nc1cc[nH+]cc1)Nc1nc2n[nH]cc2c2ncnn12 4649 2 +c1ccc(CNc2cccc[nH+]2)cc1 4666 1 +O=C(CNc1cccc[nH+]1)NC1C(=O)N2CCSC12 4667 1 +O=C([N-]S(=O)(=O)Oc1ccccc1)Oc1ccccc1 4668 3 +C=C1SC(=Nc2[nH+]c3ccccc3s2)NC1=O 4686 4 +O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 4689 1 +O=[SH](=Nc1c[nH]c2ccccc12)c1ccccc1 4693 1 +C(=Cc1ccc2ccccc2[nH+]1)c1cc[nH]c1 4694 3 +c1c[n+](CCCCn2cc[nH+]c2)c[nH]1 4697 1 +O=C(OCC1C2C=CC(=O)C1C2)c1ccccc1 4700 1 +c1ccc2c(NCCCCCCCCNc3cc[nH+]c4ccccc34)cc[nH+]c2c1 4714 1 +c1coc(C[n+]2cc[nH]c2)c1 4718 1 +c1ccc2c(c1)cnn2Cn1cc[nH+]c1 4719 1 +C1=c2cc3c(cc2[Se]c2c1cc1c4c2CCCN4CCC1)=[NH+]CCC3 4743 2 +c1c[nH+]c2cc3c(cc2[nH+]1)CCCO3 4746 2 +O=C(CCCCCn1cc[nH+]c1)NCC(=O)NCc1ccccc1 4748 2 +c1cn(CCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 4757 3 +C(=Cc1[nH]c2nc3ccccc3nc2[nH+]1)C=C1Nc2ccccc2S1 4758 1 +C1=[NH+]CCC(c2ccc[nH]2)=C1 4764 1 +c1ccc2c(c1)=[NH+]C1(CCCC1)[NH+]=2 4780 7 +[N+]=C(C(=O)OCC#CCOC(=O)C(=[N+])S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 4787 1 +O=C1OCCN1c1ccc(-c2cccc[nH+]2)cc1 4796 1 +c1n[nH+]c2cc3c(cc2[nH+]1)CNC3 4808 1 +O=S(=O)([N-]c1ncccn1)c1ccccc1 4811 8 +O=C(Cn1c[nH+]c2ccccc21)OC1CCCCC1 4830 10 +c1ccc2c(c1)[nH]c1c3[n+](ccc12)C1CC(CCO1)C3 4834 1 +c1ccc2c(c1)c1cc[n+]2CCCCCCCCCC[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 4855 3 +c1ccc(CNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 4861 2 +[BH2-]1Oc2cc[nH+]cc2O1 4866 1 +c1cncc([NH+]=Nc2ccn[nH]2)c1 4870 1 +O=C(N=S1CCNCC1)c1ccccc1 4874 1 +c1ccc(N=Nc2cn[nH]c2)[nH+]c1 4875 1 +c1ncc(-c2ccc3[nH]c[nH+]c3c2)cn1 4879 2 +O=S(=O)([N-]c1ccncn1)c1ccccc1 4896 10 +c1[nH]n[nH+]c1COCC1CO1 4898 1 +c1ccc2c(Nc3nccs3)c3ccccc3[nH+]c2c1 4907 1 +O=c1[nH]cc(C#Cc2cccc[nH+]2)c(=O)[nH]1 4911 2 +C1=CC2=[NH+]c3ccccc3CN2C1 4914 1 +O=C(Nc1cc[nH+]cc1)c1cccc2ncccc12 4922 4 +O=C1NCc2cc(-c3ccn4ncc(C(=O)Nc5cn[nH]c5)c4n3)ccc21 4924 2 +C=C1CCCC2C(CC=C[SH+](=N)c3ccccc3)CCC12 4929 3 +c1cc2c3c(cccc3c1)N=S=N2 4939 1 +O=c1[nH]c2cc3no[nH+]c3cc2[nH]c1=O 4942 1 +c1cn(CCCCn2cc[nH+]c2)c[nH+]1 4943 3 +O=C1c2cnccc2C(=O)c2[nH+]c[nH]c21 4944 4 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCN1 4948 1 +c1ccc(C23CC4CC(C2)C3CN4)cc1 4954 1 +c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 4958 6 +[N+]=C1C=NC=N1 4960 1 +c1c[nH+]c2c([nH+]1)CCCC2 4964 16 +c1cc2c(cc1N1CC[N+]3=C1CCCCC3)OCO2 4971 1 +c1ccc(C2C[N+]3=C(CCCCC3)N2)cc1 4973 5 +O=C(CNC(=O)CNc1c2ccccc2[nH+]c2c1oc1ccccc12)NCCc1ccccc1 4976 1 +c1ccc(-c2c[nH]n[nH+]2)cc1 4979 4 +c1ccc(-[n+]2cc[nH]n2)cc1 4981 2 +c1ccc2c(NCCCCCCCCCCNc3cc[nH+]c4ccccc34)ccnc2c1 4989 2 +C1=Nc2[nH]c[nH+]c2CN1 5004 1 +[N+]=C1C(=O)c2ccccc2-c2ccccc21 5013 1 +O=c1cc[nH]c2cc(-c3cc[nH+]cc3)ccc12 5025 1 +c1ccc2[sH+]ncc2c1 5044 11 +O=C1c2ncccc2C(=O)c2[nH+]c[nH]c21 5055 4 +O=c1[nH+]cccn1C1CCCO1 5056 2 +O=C(Nc1ccccc1)c1c[nH]c[nH+]1 5059 6 +C1=C[N-]c2ncnn2C1 5061 2 +c1n[nH]c(-c2cno[nH+]2)n1 5076 1 +C1=Cc2cccc3ccc(n23)C=C1 5082 1 +c1ccc2[s+]cccc2c1 5086 3 +O=C([N-]S(=O)(=O)c1ccccc1)n1nc[nH]c1=O 5112 2 +O=C(NCCCc1ccccc1)c1ccc(-c2cc[nH+]cc2)cc1 5119 2 +c1ccc([PH](=C2CCP=P2)c2ccccc2)cc1 5134 1 +C=[N+]1[BH2-]OC(=O)C1 5154 2 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCCCC1 5157 1 +c1ccc2sc(-c3ccc4[nH+]csc4c3)[nH+]c2c1 5164 2 +O=C1c2ccccc2C(=O)c2c1[nH+]nn2-c1ccccc1 5183 18 +c1ccc([PH](=Nc2c3c(cc4nc5ccccc5n24)CCCC3)c2ccccc2)cc1 5185 1 +C(=NN=CN1CCCCC1)c1cccc[nH+]1 5189 4 +c1ccc(C2CC3CCC4CC[NH+]=C(N2)N43)cc1 5198 1 +c1ccc(C2CC3CCC4CCNC(=[NH+]2)N43)cc1 5200 1 +C(=[NH+]c1ccccc1)c1c[nH]nn1 5202 5 +C1CNP2(=NP3(=NP=N2)OCCCO3)NC1 5206 1 +C1CCc2[nH+]c3c([nH+]c2CC1)CCCC3 5227 1 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCCCCC[n+]1c[nH]c2ccccc21 5242 2 +[N+]=C(C(=O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 5254 1 +c1ccc2c(c1)c1cc[n+]2CCCCCCCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1 5255 1 +c1ccc(Nc2cccc[nH+]2)cc1 5256 6 +c1ccc(Nc2ccc(-c3ccc4c[nH+]ccc4c3)cc2)cc1 5269 1 +c1c[nH+]c2ncnc(N3CCOCC3)c2c1 5285 1 +c1c[nH+]c2nc(N3CCOCC3)ncc2c1 5287 1 +c1ccc2[nH+]c3cc(N4CCOCC4)ccc3nc2c1 5297 2 +c1ccc2c(c1)n[n+]1c3ccccc3[n-]n21 5308 1 +c1ccc(CCNc2cccc[nH+]2)[nH+]c1 5310 1 +c1cc(-c2nnc3n2CCCCC3)cc[nH+]1 5312 3 +O=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 5319 1 +c1cn2ncc[nH+]c2n1 5322 1 +c1ccc(N2CCOc3ccccc32)[nH+]c1 5328 6 +O=c1[nH+]c2n(c3ccccc13)CCCCC2 5330 1 +[N+]=C(c1ccccc1)C1CCCCO1 5333 1 +C1=[NH+]CC[NH+]=C1 5342 4 +c1c[n+](CCC[n+]2cc[nH]c2)c[nH]1 5343 1 +O=C(C=[SeH]c1ccccc1)c1ccccc1 5346 1 +c1ccc2c(NCCCN3CCOCC3)c3oc4ccccc4c3[nH+]c2c1 5350 8 +c1ccc(-[n+]2ccc[nH]2)cc1 5352 2 +c1ccc2c(NCCCn3ccnc3)c3ccccc3[nH+]c2c1 5363 1 +O=C1CC2(CCCCC2)CC(=O)NCCCNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCCCN1)C4=O 5367 1 +c1cc2[nH+]onc2c2c3c([nH]c12)CCCC3 5369 3 +C(C=Cc1[nH+]c2ccccc2s1)=CNc1ccccc1 5374 2 +O=C1Cc2cc3nc(-c4cc[nH+]cc4)[nH]c3cc2N1 5375 1 +O=C1OCCN1c1ccc(-c2ccc(-c3cc[nH+]cc3)cc2)cc1 5399 1 +C(=Cc1[nH]c2ccccc2[nH+]1)C=C1Nc2ccccc2O1 5410 2 +c1ccc2c(c1)[nH]c1nccc[n+]12 5416 2 +c1ccc2c3n([nH+]c2c1)CCN1CCOC31 5418 2 +O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1CC=CC3(CCN2)C1 5419 2 +c1ccc2[nH+]c3cc4c(cc3[nH+]c2c1)CNC4 5422 1 +O=C1C(=Cc2ccccc2)CC2C3CCCC2C13 5423 1 +c1cn2c([nH+]1)CCCC2 5427 2 +c1ccc2sc(-c3ccc4[nH]c[nH+]c4c3)nc2c1 5433 4 +c1cn(CCCCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 5441 8 +O=[SH+]1NC=Cc2sccc21 5444 2 +O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccccc2C[n+]2ccn(c2)Cc2ccc1cc2 5445 1 +O=[SH](=Nc1ccc(-c2ccc(-c3ccc4nc[nH]c4n3)cc2)cc1)NC1CCC1 5447 1 +C(=Cc1ccc2[nH]c[nH+]c2c1)c1ccccc1 5460 2 +[N+]=c1ccc2cc3cc4ccccc4[se]c3cc2c1 5464 1 +O=C(NN=Cc1ccc(C=Cc2[nH]cc[nH+]2)cc1)c1ccccc1 5468 1 +O=c1nc2n(-c3cc[nH+]cc3)c3ccccc3nc-2c(=O)[nH]1 5470 1 +O=c1[nH]c(=O)c2[n-]cnc2[nH]1 5477 1 +c1ccc2c(c1)ccc1[nH+]c3ccccc3n12 5479 6 +c1cc(NC2CCNCC2)c2c(c1)=[NH+]C1(CCCCC1)N=2 5491 1 +C(=[NH+]Cc1ccccc1)c1c[nH]nn1 5493 8 +c1c[n+](CCn2cc[nH+]c2)c[nH]1 5502 1 +C(=Cc1[nH+]c2ccccc2s1)c1ccc(N2CCOCC2)cc1 5507 1 +O=c1cc(Cn2c[nH+]c3ccccc32)c2ccccc2o1 5510 2 +c1ccc2c(c1)[nH]c[n+]2CCCCCn1c[nH+]c2ccccc21 5511 1 +C1CC1[n+]1nnn[nH]1 5518 6 +c1ccc(CCCn2nnn[nH+]2)cc1 5519 2 +c1c[nH+]c2cn[nH]c2c1 5528 1 +O=C(OC[n+]1cc[nH]c1)C12CC3CC(CC(C3)C1)C2 5535 1 +c1ccc(CCC[n+]2c[nH]c3ccccc32)cc1 5538 1 +C=c1sc(=Cc2[nH+]c3c(ccc4ccccc43)s2)[nH]c1=O 5542 3 +[BH2-]1N2CC=CC2=Cc2cccn21 5546 1 +C(=Cc1[nH]c2nc3ccccc3nc2[nH+]1)C=C1Nc2cccc3c2C1C=CC3 5568 1 +c1ccc(-n2cc[nH+]c2)nc1 5579 1 +O=C(Nc1cccc[nH+]1)C1CC2(CC2)CN1 5580 1 +O=C1N=[S+]CCN1 5582 1 +C(=Cc1ccn2c1sc1ccccc12)c1[nH+]c2ccccc2s1 5591 2 +c1cc[n+]2c(c1)-c1cccc[n+]1CC2 5594 2 +O=C(N=[S+]c1ccccc1)c1cn[nH]c1 5595 1 +C1CC2=NO[Se]3=C2C(=NO3)C1 5607 1 +c1ccc2c(NCCN3CCCC3)c3oc4ccccc4c3[nH+]c2c1 5614 1 +c1ccc2c(c1)ccc1[nH+]c3ccccc3[nH+]c12 5620 3 +O=C(C[N+]1=C2SC=CN2CC1)c1ccccc1 5632 1 +C1=C(c2ccccc2)N2CC[NH+]=C2S1 5634 1 +O=C1[N-]C(=O)C(Cc2cccc3ccsc23)S1 5654 1 +O=C1Nc2cccc[n+]2Cc2c1oc1ccccc21 5681 3 +O=S(=O)(NCCn1cc[nH+]c1)c1ccccc1 5689 5 +c1ccc(CNCCn2cc[nH+]c2)cc1 5690 2 +O=C1NCCN1Cc1c[nH]c[nH+]1 5697 2 +C1=C2C(=Nc3ccccc32)c2ccccc21 5698 1 +O=C([N-]S(=O)(=O)c1cccs1)Nc1ccccc1 5699 5 +[S+]=C(NCCCc1c[nH]cn1)NCCSCc1cnc[nH]1 5700 1 +O=C1CNCCCCCOc2ccc(cc2)N2CCCC2C(=O)N=CNCc2ccc(cc2)N1 5713 1 +C=c1sc(=CC2=[NH+]C3C=Cc4ccccc4C3S2)[nH]c1=O 5718 1 +c1cc2[nH]cc[n+]2cn1 5727 5 +O=c1cc[nH]c2ccc3[sH+]c4ccccc4c3c12 5730 2 +c1cc(NCCc2c[nH]c3ccccc23)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 5731 1 +C(=CC1=[NH+]c2ccccc2C1)C=C1C=Cc2ccccc2N1 5742 1 +c1ccc([PH2+]c2ccc(-c3ccccc3)cc2)cc1 5749 1 +c1ccc(C[PH2+]c2cccs2)cc1 5764 1 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCCCCCN1CCNCC1 5774 2 +C1=CNC(=Cc2[nH+]c3ccccc3s2)C=C1 5775 4 +O=C(NN=Cc1cc[nH+]cc1)c1cc[nH+]cc1 5779 1 +c1ccc2c(c1)CCc1c-2[nH+]c2ccccc2c1NCCCN1CCCC1 5796 1 +O=C1CC2N1CC(Cn1cc[nH+]n1)S2(=O)=O 5797 1 +[BH2-]1n2cccc2CC2C=CC=[N+]12 5801 7 +C1=Cc2sc3ccccc3c2NC1=Cc1ccc2ccccc2[nH+]1 5810 1 +[N+]=C1C(=O)CCC2c3ccccc3CCC12 5812 1 +C(=Cc1n[nH]c2ccccc12)c1ccc2ccccc2[nH+]1 5825 1 +[N+]=C1C=Nc2ccccc21 5826 2 +c1cc2[nH]nnc2c[nH+]1 5843 4 +c1ccc2c(NCCN3CCCCC3)c3oc4ccccc4c3[nH+]c2c1 5857 5 +C1=CC(=NN=[PH](c2ccccc2)c2ccccc2)C=C1 5864 1 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 5869 2 +c1nn2c([nH+]1)SCC1(COC1)C2 5883 1 +c1cc(Nc2ncc3c(n2)-c2c[nH]nc2CC3)[nH+][nH]1 5895 1 +c1ccc(C2C3CCCC2C3)cc1 5908 5 +O=C(Nc1ccccc1)C1C2CCCC1C2 5909 5 +O=C1c2ccccc2C(=O)c2c1[nH+]cn2Cc1ccccc1 5910 1 +c1ccc2c(c1)[nH+]c1n2CCCS1 5917 5 +C(=Cc1[nH+]c2ccccc2s1)Nc1ccccc1 5921 5 +c1ccc2c(c1)c1cc[n+]2CCCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 5930 1 +O=C(Cc1cccc2occc12)Nc1cc[nH+]cc1 5932 1 +c1n[nH+]n(-c2nn[nH]n2)n1 5936 1 +O=c1[c-]c(=O)n(Cc2ccccc2)c(=O)[nH]1 5943 1 +C(=Cc1ccc2c(ccc3ccccc32)[nH+]1)c1ccc(N2CCNCC2)cc1 5951 1 +c1ccc2c(COC[n+]3cc[nH]c3)cccc2c1 5963 1 +c1cc2c3c(cccc3c1)-c1[nH+]c3c(ccc4ccccc43)[nH+]c1-2 5989 1 +c1c[n+](COCC2CCCC2)c[nH]1 5994 2 +O=C(CCc1ccccc1)CNc1c2ccccc2[nH+]c2c1oc1ccccc12 5995 1 +O=S(=O)(N=C[N-]S(=O)(=O)c1ccccc1)c1ccsc1 6010 1 +c1ccc2c(c1)CCCC2COC[n+]1cc[nH]c1 6015 1 +C1=N[SH]=NC=N[SH]=N1 6021 1 +c1ccc2nc3c(ccc4[nH+]ccn43)nc2c1 6029 2 +O=C([CH-][n+]1ccccc1)N1c2ccccc2Sc2ccccc21 6042 1 +c1ccc2c(c1)[nH+]cn2Cc1coc2ccccc12 6047 8 +c1ccc2c(c1)[nH]c1cccn[n+]12 6054 3 +C(=Cc1cccc[nH+]1)c1ccc(N2CCCC2)cc1 6062 1 +c1ccc(CCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 6069 2 +N=[SH+](CC(=O)NCCc1ccccc1)c1ccccc1 6070 3 +c1cc2ccc1CCc1ccc3c(ccn3CCCCCCO2)c1 6071 4 +C=C1C=C2C3CC4OC4C4C5OC6(c7ccccc7)OC(CC24O6)C5CCCCCCCCCCCC(=O)OC13 6075 1 +N=[SH+](c1ccccc1)c1ccccc1 6077 3 +c1ccc2c(c1)[nH]c[n+]2CCCCn1c[nH+]c2ccccc21 6080 1 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1ccc2c(c1)OCO2 6082 1 +c1ccc2c3c(c[nH+]c2c1)CCN3 6085 2 +O=C1CNC=C1c1[nH]c2ccccc2[nH+]1 6101 2 +O=c1c2ccccc2[nH+]c2n1CCn1c-2cc2ccccc21 6104 1 +O=C1C=[NH+]c2cc[nH+]cc21 6107 1 +c1ccc(N=[PH](N2CCOCC2)N2CCOCC2)cc1 6117 3 +c1ccc(N=[PH](c2nc3ccccc3o2)N2CCOCC2)cc1 6119 1 +c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCSCCN1 6129 1 +O=C(Cc1ccccc1)Nc1cc[nH+]cc1 6132 1 +O=C1CSC2c3ccccc3C(COC1=O)N1CC3Cc4ccccc4C(N3)C21 6135 1 +c1ccc2c(NC3CCCCC3)c3ccccc3[nH+]c2c1 6140 1 +c1ccc2nc3c(nc2c1)[nH]c1cccc[n+]13 6149 1 +[BH2-]1N2C=CC=CC2=[N+]2[BH2-]n3cccc3C=[N+]12 6153 4 +O=S(=O)([N-]c1ccno1)c1ccsc1 6158 1 +O=c1cc[nH]c2cc3c(cc12)[sH+]c1ccccc13 6176 2 +C(=C1Nc2c(ccc3sccc23)S1)c1ccc2ccccc2[nH+]1 6184 2 +c1ccc(SN=S=NSc2ccccc2)cc1 6190 1 +C1=NO[BH-]2Oc3ccccc3N12 6194 2 +c1c[nH+]nc[nH+]1 6197 2 +C1CCC2=[NH+]C3(CCCC3)[NH+]=C2C1 6200 1 +O=C(Nc1cc[nH+]cc1)N1CCCc2ccccc21 6201 1 +O=S(=O)([N-]c1ccccn1)c1ccccc1 6220 1 +O=C(C=Cc1cc[nH+]cc1)NCCc1c[nH]c2ccccc12 6222 3 +C1=Nn2c([nH+]c3ccccc32)[Se]C1 6230 1 +O=[SH+]1NC=Cc2ccccc21 6236 3 +c1ccc2c(c1)[nH]c1ccc3[nH+]cccc3c12 6237 2 +O=C([N-]c1ccn[nH]1)Nc1ccccc1 6251 7 +O=c1[n-]c(=O)o[nH]1 6255 1 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCCCCCNC1CCCCC1 6258 1 +O=C(Nc1cccc[nH+]1)c1ccccn1 6271 1 +C=C1CCc2c3[nH]c4ccccc4c3cc[n+]2C1 6277 4 +c1cc2c3c(cccc3c1)-c1c[n+]3c(cc1-2)[nH]c1ccccc13 6289 2 +O=C1CCSC2c3ccccc3C(CO1)N1CC3Cc4ccccc4C(N3)C21 6301 1 +c1cn2cc[n-][n+]2c1 6307 2 +O=C(CCCCCn1cc[nH+]c1)NCc1ccccc1 6310 2 +O=C(C=[PH](c1ccccc1)c1ccccc1)CO[SiH2]c1ccccc1 6315 1 +c1ccc2[s+]c3ccc4ncccc4c3nc2c1 6321 3 +c1ccc(CNc2nccc[nH+]2)cc1 6334 1 +c1ccc(COCCCCC2CC3CCC4CC[NH+]=C(N2)N43)cc1 6343 1 +c1c[n+]2c([nH]1)CCCCC2 6347 2 +c1ccc(Nc2cc[nH+]cn2)cc1 6352 10 +c1ccc2c(c1)c1cc[n+]2CCCCCCCC[n+]2ccc(c3ccccc32)NCCCCCCCCN1 6358 1 +c1ccc2c(c1)[nH+]c1n2CCOC1 6369 1 +O=S(=O)(N=S(=O)(c1ccccc1)c1ccccc1)c1ccccc1 6374 1 +[BH2-]1NC=CC=[O+]1 6390 2 +N=C1NCC2=CC3=CC=CC3=C12 6392 1 +C(=Cc1[nH+]c2ccccc2s1)c1ccc(N2CCNCC2)cc1 6396 1 +C(=NN=CN1CCOCC1)c1cccc[nH+]1 6417 1 +C(=NNc1nc2ccccc2[nH]1)c1cccc[nH+]1 6427 1 +c1c[nH]c2ccn[n+]-2c1 6433 2 +c1ccc2c(c1)CO[SiH-]21OCc2ccccc21 6438 1 +c1cnc2[nH]cn[n+]2c1 6446 3 +c1ccc(-c2c[n+]3c(cc[n+]4ccsc43)s2)cc1 6450 1 +c1ccc(-c2c[n+]3ccc4scc[n+]4c3s2)cc1 6452 1 +O=C(CC1C2CNCC1C2)N1CCCC(c2cccc3ncccc23)C1 6454 1 +O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2 6458 1 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2C1CCCCC1 6459 1 +c1ccc2c(c1)CCC1NCC2c2ccccc21 6470 2 +C(C=CN1CCCc2ccccc21)=Cc1[nH+]c2c(ccc3ccccc32)s1 6471 1 +c1cc2cc(c1)CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2 6472 1 +O=S(=O)(c1cnc2sccn12)[N+]1=C2C=C(N3CCNCC3)C=NC2C=C1 6476 1 +C(=Cc1[nH+]c2ccc3ccccc3c2s1)C=C1Nc2ccccc2S1 6484 1 +[BH2-]1Oc2ccccc2C[OH+]1 6486 2 +O=C(NN=Cc1ccco1)c1c[nH]c[nH+]1 6490 4 +C1=CN2C(=NC1=Cc1[nH+]c3ccccc3s1)Sc1ccccc12 6512 2 +O=C1CNCCC=CCOc2ccc(cc2)N2CCCC2C(=O)N=CNCc2ccc(cc2)N1 6522 1 +O=c1c2cccc3cccc(c4n1CCC[NH+]=4)c32 6524 1 +c1c[n+](CCCCCCCCCCn2cc[nH+]c2)c[nH]1 6527 1 +c1csc(C2C[NH+]=C3CCCCCN32)c1 6531 1 +O=c1cn[n-]c2ncnn12 6542 1 +C1=CNC(=Cc2ccc3ccccc3[nH+]2)C=C1 6545 3 +C(=Cc1[nH+]c2ccccc2s1)C=C1Nc2cc(OCc3c[nH+]on3)ccc2S1 6557 1 +O=c1cc(C[n+]2cc[nH]c2)c2ccccc2o1 6559 3 +O=C1COc2cc(-n3cc[nH+]c3)ccc2N1 6577 1 +O=c1cc[nH]c(=O)[n-]1 6590 2 +O=C1COc2ccc(C(=O)[CH-][n+]3ccccc3)cc2N1 6616 2 +O=C(c1ccccc1)c1c(-c2cc[nH+]cc2)sc2ccccc12 6618 1 +O=C1OC2=C(c3c[nH]c4ccccc34)C(=O)OC2=C1c1c[nH]c2ccccc12 6621 1 +c1ccc2[nH+]c3c([nH+]c2c1)COC3 6625 4 +O=C([N-]c1nccs1)c1ccccc1 6629 1 +O=C(C[n+]1n[nH]c2ccccc21)c1ccccc1 6636 2 +O=C1C[NH2+][B-]2(O1)C1CCCC2CCC1 6644 4 +C(=CC1=CC(=Cc2[nH+]c3ccccc3s2)CCC1)C=C1Nc2ccccc2S1 6665 1 +c1ccc2c(c1)[O+]=c1ccccc1=[O+]c1ccccc1-2 6669 2 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2CCC1CCCCC1 6673 1 +c1ccc2c(NC3CC3)c3ccccc3[nH+]c2c1 6687 1 +O=C(NN=Cc1cno[nH+]1)c1ccccc1 6709 7 +C(=Cc1ccc(N2CCNCC2)cc1)C1=[NH+]CCC1 6722 1 +C(=Cc1[nH+]c2ccc3ccccc3c2s1)C=C1NC=CS1 6743 1 +O=C([N-]S(=O)(=O)c1ccccc1)c1ccco1 6756 1 +[N+]=c1ccc2cc3cc4c(cc3[se]c-2c1)NCCC4 6761 4 +O=C(Nc1cc[nH+]cc1)c1cccc2oc3ccncc3c12 6769 1 +c1ccc(NN=C2CCC3C4CCCC3C24)cc1 6776 1 +C(=Cc1[nH+]c2cc3sc[nH+]c3cc2s1)C=C1Cc2ccccc2N1 6783 1 +c1ccc2c(c1)[nH]c1c3ccccc3[nH+]cc21 6789 5 +O=c1[nH]c(C=Cc2cc[nH+]cc2)nc2ccccc12 6802 1 +c1nc2cc(-c3cc[nH+]cc3)c[nH]c-2n1 6804 1 +O=C1C=CC(=O)c2nc(-c3[nH]c(C(=O)N4CCCCC4)cc4c5ccccc5nc3-4)ccc21 6812 1 +S=[PH](N=[PH](c1ccccc1)c1ccccc1)c1ccccc1 6815 5 +C(=Cc1[nH+]c2ccccc2o1)Nc1ccccc1 6823 7 +C1=C2CCCCn3cc[n+](c32)C1 6833 3 +c1nc2c([nH]1)c1no[nH+]c1c1no[nH+]c21 6835 1 +c1ccc2c(c1)O[BH-]1Oc3ccccc3[NH+]12 6837 2 +O=c1[nH][sH+]c2ncccc12 6848 2 +O=c1c2ccccc2ccc2[nH+]cccc12 6850 1 +[BH2-]1[NH2+]CCS1 6853 1 +N=C1CCCc2[nH]c[nH+]c21 6867 1 +c1ccc2c(c1)cc1n2COc2c[nH+]ccc2-1 6870 1 +C1=C=c2ocnc2=CC=1 6872 1 +c1coc([CH+]c2c[nH]c3ccccc23)c1 6874 1 +N=[SH+](CC(=O)NC1CCc2ccccc21)CC(=O)NC1CCc2ccccc21 6880 3 +N=[SH+](CCc1ccccc1)CC(=O)NC1CCc2ccccc21 6881 3 +N=[SH+](CCc1ccccc1)CCc1ccccc1 6883 3 +c1ccc(O[NH+]=NN2CCNCC2)cc1 6886 1 +C(=Cc1[nH]cc[nH+]1)c1ccc[nH]1 6889 1 +O=C(Nc1cc[nH+]cc1)c1cncc2occc12 6891 10 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1 6898 1 +c1ccc(-c2cccc[nH+]2)[nH+]c1 6899 1 +c1ccc(C2CN3CCCCC3=[NH+]2)cc1 6901 4 +O=C1C=C(n2c[nH+]c3ccccc32)C(=O)c2ccccc21 6909 1 +O=C(OCC=Cc1ccccc1)C1C2CCC3CC4(CCC=CCO4)NC(=[N+]32)NC12CCCCO2 6912 3 +N=c1nc2[nH][nH]cc-2c2c3ccccc3cc[n+]12 6924 1 +c1ccc2[nH+]c3c([nH+]c2c1)CCCCCCCCCC3 6926 1 +O=C(C[n+]1cc[nH]c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 6927 1 +O=C([N-]S(=O)(=O)c1cccc2cccnc12)c1cccnc1 6928 1 +c1cnn2c(c1)c[n+]1cccnc21 6930 1 +c1ccc(-n2ccc[nH+]2)cc1 6937 3 +c1ccc(-c2cc[nH+][nH]2)cc1 6938 3 +O=c1[nH+]c[se][c-]1-c1ccccc1 6947 1 +c1ccc(C2CCCC3=[NH+]CCN32)cc1 6955 1 +c1c2c(cc3nsnc13)N=S=N2 6960 1 +C1CCC([n+]2nnn[nH]2)C1 6964 1 +[BH2-]1[NH+]=CC=CO1 6968 2 +O=c1[nH]cncc1[I+]c1ccccc1 6973 1 +c1ccc2c(c1)c1cc[n+]2CCCCCC[n+]2ccc(c3ccccc32)NCCCCCN1 6974 1 +[N+]=c1ccc2cc3cc4ccccc4sc3cc2c1 6977 1 +O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5scnc5c4c3C2=O)N1 6978 1 +C1=NCC=[S+]1 6983 1 +O=C1Cc2c3nc(cc4cc(C=Cc5cc[nH+]cc5)c(cc5nc(cc6cc1c2[nH]6)C=C5)[nH]4)CC3 7005 1 +c1cc[n+](COC[n+]2cc[nH]c2)cc1 7008 1 +c1cc(-c2cn[nH]c2)cc[nH+]1 7013 1 +c1n[nH+]c2cc3c(cc2[nH+]1)OCC3 7014 5 +c1n[nH+]c2cc3c(cc2[nH+]1)CCCCC3 7024 1 +O=C(OCC1CCNC=[NH+]1)c1ccc[nH]1 7026 1 +O=C1c2ccccc2C(=O)N1CCCn1c[nH+]c2ccccc21 7041 1 +c1coc(-c2nnc3n[nH]cc3c2-c2ccco2)c1 7042 1 +O=[Se](=O)(C=Cc1c[nH]c2ccccc12)c1ccccc1 7051 4 +O=C(Nc1cc[nH+]cc1)C(=O)c1ccc2ccccn12 7069 1 +c1cc(-c2cc[nH+]cc2)c[nH]1 7094 9 +O=C(Cc1ccccc1)Nc1ccc2ccc[nH+]c2c1 7112 2 +O=[PH](N=[PH](SCc1ccccc1)c1ccccc1)c1ccccc1 7149 1 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCSCCN1 7153 1 +c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCN1 7160 1 +c1nc2cnc[nH+]c2[nH]1 7176 1 +O=C1c2ccccc2-c2ccc(N=[NH+]c3ccc4c(c3)C(=O)c3ccccc3-4)cc21 7186 2 +c1ccc([PH](=Nc2cccc3nc4ccccc4n23)c2ccccc2)cc1 7198 1 +c1cnc(-c2c[nH]c[nH+]2)cn1 7202 1 +O=C(Nc1cc[nH+]cc1)N1CCNCC1 7206 2 +O=C1[N-]C(=O)C(c2ccccc2)N1 7208 2 +O=C(N=[PH](N1CCOCC1)N1CCOCC1)c1ccccc1 7214 2 +c1cc2no[nH+]c2cc1N1CCCCC1 7267 1 +C1CC2=NOS3=C2C(=NO3)C1 7268 2 +O=C(C=[PH](c1ccccc1)c1ccccc1)c1ccco1 7270 3 +O=C1CCCC2=C1[SH+]c1ccccc1[N-]2 7284 3 +c1[nH][nH+]c2c1CC1C(CCC3C4CCCC4CCC13)C2 7285 1 +c1ccc(CCCCOC[n+]2cc[nH]c2)cc1 7292 1 +O=[PH]1OCC2CCC(O2)n2cnc3c2ncn2cc[n+](c32)C2CCC(CO[PH](=O)O1)O2 7294 1 +O=P1(NCCCn2cc[nH+]c2)C=COC=C1 7298 3 +C1=Cc2sc3ccccc3[n+]2CCCCN2C(=CC=Cc3sc4ccccc4[n+]3CCCCN3C(=C1)Sc1ccccc13)Sc1ccccc12 7305 1 +C(=CN1CCOCC1)c1cccc[nH+]1 7313 1 +O=C(Nc1nccs1)c1ccn2c(=O)c(C=Cc3nn[nH]n3)cnc2c1 7319 1 +c1cn(CCN2CCCCC2)c[nH+]1 7322 1 +c1ccc(O[NH+]=NN2CCCC2)cc1 7330 2 +O=C1c2[nH]ccc2C2=[NH+]CCc3c[nH]c1c32 7332 3 +C(=Cc1ccc2ccccc2[nH+]1)c1ccc[nH]1 7338 1 +O=C(NN=Cc1cno[nH+]1)c1ccc2c(c1)OCO2 7340 1 +C(=Cc1ncc[nH]1)c1cc[nH+]cc1 7354 1 +C1=[NH+]C[NH+]=C1 7358 7 +O=c1[nH]c(=O)n2n1C1C=CC2CCCCCC1 7367 1 +O=C1NC(=O)c2ccc([N+]3=NNCC3)c3cccc1c23 7373 1 +c1cc2cc[nH]c2c(-n2cc[nH+]n2)n1 7380 2 +C(=NNc1cccc[nH+]1)c1ccccc1 7384 1 +c1ccc(CCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc1 7388 1 +O=C1NC2c3nc4ccccc4c(=O)n3C1CC1c3ccccc3N3C(=O)C4(CC4)N2C13 7389 2 +c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2 7397 1 +O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2[nH+]c1-3 7399 2 +O=C(N=[S+]c1ccc2c(c1)CCC2)Nc1ccccc1 7405 2 +[BH2-]1OCc2ccccc2O1 7407 2 +c1ccc([NH+]=Nc2ccn[nH]2)cc1 7426 1 +O=C(Nc1cc[nH+]cc1)c1cc[nH]n1 7431 2 +O=C(CC1CCCC1)OC[n+]1cc[nH]c1 7434 1 +O=C(Cc1ccccc1)OC[n+]1cc[nH]c1 7435 2 +c1ccc(CCCCn2cc[nH+]c2)cc1 7441 1 +O=c1[nH]c2[nH+]cccc2n1C1CCNCC1 7445 1 +N=C1NC(=Nc2cccc[nH+]2)NC1=S 7470 1 +c1n[nH]n[nH+]1 7494 3 +O=C(Nc1cccc2cc3[n+](cc12)CCc1ccccc1-3)C1CCCCC1 7497 1 +c1ccc(C2C[NH+]=C3SCCCN32)cc1 7500 3 +c1cc(NC2CNC2)cc[nH+]1 7507 1 +O=C1C=C([n+]2c[nH]c3ccccc32)C(=O)c2ccccc21 7548 2 +O=c1[nH][nH]cc1Nc1[nH+]ccs1 7554 5 +O=c1cc[sH+]c2ccccc12 7556 3 +c1cc2cc(-c3cc[nH+]cc3)ccn2c1 7564 1 +c1ccc2c(c1)N[C-]1C2CC[NH+]2CCCCC12 7583 1 +c1ccc(-[n+]2c[nH]c3ccccc32)nc1 7612 1 +c1ccc(-n2c[nH+]c3ccccc32)nc1 7613 2 +O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1cc[nH+]cc1)C3=O 7620 1 +O=C1NCCCNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCCCNC(=O)c2cccc1c2)C4=O 7624 1 +O=C1Nc2ccccc2C1=[NH+]c1ccccc1 7633 1 +N=C(C(=O)[N-]C1C(=O)N2C=CCCC12)c1cscn1 7639 1 +c1ccc2c(c1)[sH+]c1cncnc12 7649 1 +c1ccc(-c2c[nH+]c(-c3ccccc3)[nH]2)cc1 7666 2 +C=c1c2ccccc2n2[nH+]c3ccccc3c12 7671 4 +O=c1cn[nH]c2scn[n+]12 7675 1 +N=C([N-]n1c(=O)cn[nH]c1=S)Nc1ccccc1 7678 1 +O=c1cn[nH]c(=S)n1[N-]C=Nc1ccccc1 7683 1 +c1cc2ncnn2c(-c2cc[nH+]cc2)n1 7694 1 +[S+]=c1sc2ccccc2s1 7697 1 +c1ccc2c(-c3cc[nH+]cc3)c3ccccc3c(-c3cc[nH+]cc3)c2c1 7699 4 +[N+]=c1c2c(c3c(=O)c4ccccc4c(=O)c1=3)CCCC2 7702 1 +O=C1[CH-]C(=O)c2cc3ccccc3cc21 7703 1 +O=C(C=[PH](c1ccccc1)c1ccccc1)c1cccs1 7712 1 +O=[Se](=O)(C=Cc1ccccc1)c1ccccc1 7717 6 +c1ccc([PH](=Nc2cccc3nnnn23)c2ccccc2)cc1 7721 1 +O=C1C=C(OCCC[n+]2cc[nH]c2)C(=O)c2ccccc21 7725 1 +C1=Cc2nc3ccccc3nc21 7726 5 +c1ccc2cc(Cc3c[nH]n[nH+]3)ccc2c1 7747 1 +C1=[NH+]Cc2c(sc3c2CCCC3)N1 7749 1 +C(=Cc1cc[nH+]c2ccccc12)c1ccc(Nc2ccccc2)cc1 7764 1 +c1c[nH]c2cc[nH+]c-2c1 7782 2 +c1ccc2c(-c3c4ccccc4[nH+]c4ccccc34)c[nH]c2c1 7788 1 +c1ccc(C2C[NH+]=C3COCCN32)cc1 7806 1 +c1ccc([N+]2=C3COCCN3CC2)cc1 7809 1 +O=C1c2ccccc2C(=O)N1CC1=CSC2=[NH+]CCN12 7818 1 +c1ccc2c(c1)c1c3n2CCNC3=[NH+]CC1 7821 1 +C(=NN=c1cccc[nH]1)c1cc[nH+]cc1 7830 1 +[N+]=C1C=CC=CC1=O 7832 1 +C1=CC2=[N+](Cc3ccc4ccccc4c3)CCCN2C1 7836 1 +c1ccc2c(c1)[nH+]cn2C1CCCCC1 7843 2 +c1ccc2c(c1)[nH]c[n+]2CCCCCN1CCNCC1 7879 1 +c1cn2cc[sH+]c2n1 7882 2 +c1cnc2[n+](c1)C1OCCC1N2 7884 1 +O=c1c2cccc3cccc(c4n1CC[NH+]=4)c32 7892 1 +[BH2-]1NCCCO1 7895 1 +O=C1CC([N-]S(=O)(=O)c2ccccc2)C(=O)c2ccccc21 7905 2 +O=C([CH-][n+]1ccccn1)c1ccccc1 7909 1 +O=C([CH-][n+]1ccccn1)Nc1ccccc1 7911 1 +O=C([CH-]C(=O)c1ccccc1)Nc1ccccc1 7913 1 +O=S1(=Nc2cn[nH]c2)CCCCC1 7917 1 +O=C1c2ccccc2C(=O)c2c1[nH+]cn2C1CC1 7928 2 +c1ccc2c(c1)C1=[NH+]CCN1c1ccccc1-2 7929 3 +c1cc2c[nH+]ccc2[nH]1 7941 5 +C(=Cc1cc[nH+]cc1)c1cc[nH+]cc1 7969 1 +c1ccc2[nH]c(-[n+]3cc[nH]c3)nc2c1 7970 2 +c1ccc2c(c1)NC1=Nc3[nH]c4ccccc4[n+]3CN12 7971 1 +S=C(NN=Cc1ccc2no[nH+]c2c1)Nc1ccccc1 7992 1 +O=C(NN=Cc1cno[nH+]1)c1cn[nH]c1 8002 1 +O=C(Nc1ccc(-c2cc[nH+]cc2)cc1)c1ccccc1 8015 3 +O=c1[nH]cnc2[nH+]cccc12 8048 1 +[S+]=c1ccss1 8053 1 +O=S1(=O)N=CNc2cc[nH+]cc21 8091 1 +O=C(Nc1cccc[nH+]1)C1COCN1 8109 2 +c1ccc(C2CN3CCCCCC3=[NH+]2)cc1 8112 4 +O=C(C[n+]1c[nH]c2c1C(=O)c1ccccc1C2=O)c1ccc2ccccc2c1 8115 2 +S=[PH](N=[PH](SCc1ccccc1)c1ccccc1)c1ccccc1 8120 1 +O=C([N-]N=Cc1ccccc1)c1ccc[nH+]c1 8125 1 +O=[SH+]1Nc2c(ccc3cccnc23)-c2ccccc21 8126 5 +O=C1[NH+]=C2SC=CN2C(=O)C1Cc1ccccc1 8127 1 +C1CC2=C(C1)C1=S(S2)SC2=C1CCC2 8129 1 +c1csc(-[n+]2ncn[nH]2)n1 8139 2 +c1c[n+](CCCN2CCCCC2)n[nH]1 8145 1 +O=C(Nc1cc[nH+]cc1)C(=O)c1c[nH]c2ccccc12 8149 1 +c1ccc(N2CC[N+]3=C2CCCC3)cc1 8159 1 +O=S(=O)(N=[NH+]c1cn[nH]c1)c1ccccc1 8175 1 +O=C(NN=Cc1cno[nH+]1)c1ccncc1 8177 1 +C(=Cc1ccccc1)COC[n+]1cc[nH]c1 8196 1 +c1cc2c3c(cccc3c1)-c1n[n+]3cc4ccccn4c3cc1-2 8197 1 +C(=Cc1cc[nH+]c2ccccc12)c1ccc2[nH]c3ccccc3c2c1 8203 3 +O=C(Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4)c1cc[nH]n1 8211 1 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCCO[NH+]=NN1CCOCC1 8220 1 +c1ccc(OCCCn2cc[nH+]c2)cc1 8222 2 +c1csc(-c2ccn3ncc(-c4cccc5nccn45)c3n2)c1 8223 1 +O=C1OCCN1c1ccc(-c2ccc3c[nH+]ccc3c2)cc1 8226 1 +c1ccc(N=[PH](c2ccccc2)c2ccccc2)cc1 8264 1 +[N+]=C1C=CC2(C=C1)OC1COCC1O2 8285 2 +C(=Cc1[nH+]c2ccccc2s1)C=C1Nc2cc(Oc3c[nH+]on3)ccc2S1 8290 2 +C1=CN2C(=NC1=Cc1[nH+]c3ccccc3o1)Sc1ccccc12 8298 4 +C(=NNc1nc2ccccc2o1)c1cccc[nH+]1 8299 1 +C(=Cc1ccc2c(c1)CCN2)c1cc[nH+]cc1 8300 1 +C1=Cc2[nH]c3c(cc[n+]4ncccc34)c2CC1 8306 1 +c1ccc2c(c1)N=c1ccccc1=P21c2ccccc2Nc2ccccc21 8307 1 +O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2 8309 1 +O=C1c2ccccc2C(=O)c2c1[nH+]nn2C1CCNCC1 8310 1 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCN1CCNCC1 8340 1 +c1ccc2[nH][nH+]cc2c1 8345 2 +c1ccc(N2CC[N+]3=C2CCCCC3)cc1 8358 4 +c1ccc2[nH+]c(N3CCCCC3)ccc2c1 8360 2 +O=c1cc([N-]c2ccccc2)[nH]c(=S)[nH]1 8364 1 +O=C1CC2CCC(C[n+]3cc[nH]c3)=CN12 8373 1 +c1cc2c(c(COC[n+]3cc[nH]c3)c1)CCCC2 8384 1 +c1ccc2c(c1)[nH]c[n+]2CCCCC[n+]1c[nH]c2ccccc21 8389 1 +O=c1[nH+]c[nH]c2nc[nH]c12 8392 1 +C(=Nn1c[nH+]c2ccccc21)c1ccccc1 8395 1 +c1cc2ccc1CNc1cc[n+](cc1)CCOCC[n+]1ccc(cc1)NC2 8396 1 +c1ccc2c(c1)[nH+]cc1[nH]cnc12 8400 2 +c1c[nH+]c2[nH]cnc2c1 8403 3 +O=C(Nc1ccc2ccc[nH+]c2c1)c1ccccc1 8413 2 +C1=[NH+]C2(CCCC2)[NH+]=C1 8420 1 +O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc[nH+]cc3c21 8423 1 +c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 8425 1 +O=C(NN=Cc1[nH+]onc1-c1ccccc1)N1CCOCC1 8428 1 +C1=CC(=Cc2cccc[nH+]2)C=CN1 8431 1 +[BH2-]1OCC2CCC[NH+]12 8434 2 +N=[SH+](CC1CC2OC1C1OCOC21)c1ccccc1 8442 1 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCCCCO[NH+]=NN1CCOCC1 8444 1 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2Cc1ccccc1 8455 2 +O=C([N-]c1csc2cccc[n+]12)c1ccccc1 8459 1 +C1=Cc2cc3ccc([nH]3)c(-c3cc[nH+]cc3)c3nc(cc4ccc(cc1n2)[nH]4)C=C3 8461 5 +C1=CC2=S(N1)Nc1c2sc2c1CCCC2 8465 1 +C(=Cc1[nH]cnc2ncnc1-2)c1cccs1 8479 1 +O=c1[nH]cnc2c1N1C=[NH+]CC1CN2 8482 1 +O=C(C[n+]1c[nH]c2ccccc21)Nc1ccccc1 8493 2 +C1=NC2=S(N1)NCN2 8503 1 +O=C([N-]S(=O)(=O)c1ccco1)Nc1ccc2c(c1)CCC2 8511 1 +O=C1OCCN1c1ccc(-c2ccc(-c3cccc[nH+]3)cc2)cc1 8512 1 +[N+]=C(C(=O)C1CC1)S(=O)(=O)c1ccccc1 8514 1 +c1cn2c([nH+]1)SCCC2 8519 3 +c1ccc2c(c1)ccn1cc[nH+]c21 8555 1 +O=C1C(=O)c2cc[nH]c2C=C1C1=CC(=O)c2cc[nH]c2C1=O 8571 1 +N=C(C(=O)[N-]C1C(=O)N2C=CCSC12)c1cscn1 8598 5 +O=C(C=NOCCSc1nnco1)[N-]C1C(=O)N2C=CCSC12 8599 4 +C(=Cc1cccc[nH+]1)c1ccc(N2CCNCC2)cc1 8607 1 +O=C(NN=C1CCCCC1)c1c[nH]c[nH+]1 8614 1 +N=[SH+](CCC(=O)NC1CCc2ccccc21)CCC(=O)NC1CCc2ccccc21 8620 2 +N=[SH+](CCCc1ccccc1)CCC(=O)NC1CCc2ccccc21 8621 2 +N=[SH+](CCCc1ccccc1)CCCc1ccccc1 8623 5 +C(=C1CN2CC3CCC1CC2CC3)c1cccs1 8625 2 +C1=CC2=C(C=CC3=C1CCC3)CCC2 8630 1 +O=C1NC2c3nc4ccccc4c(=O)n3C1CC1c3ccccc3N3C(=O)CN2C13 8639 4 +c1ccc(CC[n+]2c[nH]c3ccccc32)cc1 8643 1 +O=C([N-]Cc1ccccc1)c1cc(=O)[nH]cn1 8653 2 +c1ncc2cc([N+]3=NNCC3)ccc2n1 8655 1 +c1cc2cc(c1)CNc1cc[n+](c3ccccc13)Cc1cccc(c1)C[n+]1ccc(c3ccccc31)NC2 8657 1 +[N+]=C1C(=O)CCC2C1CCC1C3CCCC3CCC21 8658 1 +c1ccc(NN=[NH+]C2CCOC2)cc1 8660 1 +c1cn(CCN2CCOCC2)c[nH+]1 8662 1 +c1cc(OCCCn2cc[nH+]c2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 8672 1 +c1ccc2c3ccn4ccc5c6ccccc6[nH]c5c4c-3nc2c1 8682 1 +c1c[n+]2ccsc2[nH]1 8688 2 +c1c[n+](CCCn2cc[nH+]c2)c[nH]1 8691 1 +c1c[n+]2ccc1NCCCCCNc1cc[n+](cc1)CCCCC2 8695 1 +O=C(Cn1c[nH+]c2ccccc21)Nc1ccccc1 8697 1 +C1=[NH+]CC(NCc2ccccc2)=C1 8704 1 +O=C1CC(=O)[N+](c2ccccc2)=C2SC=CN12 8714 3 +c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCCCN1 8715 1 +c1cc2c(cn1)nc1ccc(-c3cc[nH+]cc3)cn12 8720 1 +O=C(NN=Cc1cc[nH+]cc1)c1ccccn1 8725 1 +C1CCC2[NH+]=[NH+]C2C1 8734 2 +O=C1CN2CCN(CC2)CC(=O)Nc2ccc(cc2)CC(NS(=O)(=O)Cc2ccccc2)C(=O)NCCc2ccc(cc2)N1 8740 1 +O=C([N-]c1ccccc1)c1c[nH]nn1 8743 1 +c1cncc(OCCCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1 8745 1 +O=C(CNC(=O)CCc1cnc[nH]1)CNc1c2ccccc2[nH+]c2c1oc1ccccc12 8747 1 +O=[SH+]1NC=Nc2ccccc21 8748 2 +c1c[nH+]c2cc(N3CCSCC3)ccc2n1 8749 1 +C1=[NH+]Cc2c[nH+]cnc2-c2ccccc21 8751 1 +C(=NNc1ccccn1)c1cc[nH+]cc1 8766 2 +O=c1[nH][sH+]c2cc3[nH]c4ccccc4c3cc12 8769 1 +c1ccc(Nc2cc[n+]3ccccc3c2)cc1 8775 1 +O=C1Cc2ccc(cc2)CC(=O)OCC2C3CCC(CC2c2ccc(cc2)N1)N3 8785 1 +C(=CC=CC1=[NH+]c2ccccc2C1)C=CNc1ccccc1 8802 1 +C=c1[nH]c(=Cc2[nH+]c3ccc4ccccc4c3s2)[nH]c1=O 8805 1 +O=C1NCc2cc(-c3ccn4ncc(-c5nc[nH]n5)c4n3)ccc21 8824 1 +O=C1c2ccccc2C(=O)c2c1[nH+]nn2CCCCCCn1n[nH+]c2c1C(=O)c1ccccc1C2=O 8826 4 +O=C1[N-]C(=O)C(Cc2ccc3c(c2)CCCO3)S1 8832 1 +O=[SH]1=NC=Nc2cc3c(cc21)OCO3 8836 1 +c1ccc2c(c1)[nH]c1cc3c4cccnc4c4ncccc4c3n[n+]12 8840 1 +c1ccc(N2CCOCC2)[nH+]c1 8849 1 +O=C(N=[S+]c1ccccc1)c1cnoc1 8851 1 +C1=CC(=[PH](c2ccccc2)c2ccccc2)C=C1 8855 1 +c1c[s+]c[nH]1 8860 1 +O=C(NCC=CCN1CCNCC1)c1ccc(-c2cccc[nH+]2)cc1 8874 1 +O=c1cc[n-]c(=S)[nH]1 8883 1 +C(=Cc1[nH]cc[nH+]1)c1ccc(C=NNC2=NCCN2)cc1 8890 1 +c1cc2nnc1SCCCSc1ccc(nn1)SCCCSc1ccc(nn1)SCCCS2 8891 1 +c1ccc2cc3[s+]snc3cc2c1 8892 1 +O=S(=O)([N-]c1nccs1)c1ccccc1 8904 1 +c1c[nH+]c2ccc[nH+]c2c1 8907 1 +[BH2-]1[NH2+]CC[NH2+]1 8931 1 +[BH2-]1OC2=CNC=CC2=[O+]1 8950 1 +c1cn2c([nH+]1)COCC2 8990 1 +c1ccc2[sH+]cnc2c1 9023 1 +O=C1CN(N=Cc2ccco2)C(=O)[N-]1 9030 4 +c1cc2c[nH+]ncc2[nH]1 9031 1 +O=C(Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4)c1cnoc1 9032 1 +c1nc2[nH+]cncc2[nH]1 9035 2 +c1ccc(CCN=[S+]CCc2ccccc2)cc1 9036 2 +c1cc(NCCN2CCCCC2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 9039 1 +C(=Cc1[nH+]c2ccccc2s1)C=C1Cc2ccccc2N1 9046 1 +c1c[n+](CCCCCCn2cc[nH+]c2)c[nH]1 9057 1 +O=C(Cn1cc[nH+]c1)NCc1ccccc1 9066 1 +O=C(Nc1cc[nH+]cc1)c1cccs1 9070 3 +c1ccc2c3nnc(c2c1)SCCSCCSc1nnc(c2ccccc12)SCCSCCS3 9084 1 +c1c[nH+]c2cn[nH]c2n1 9087 1 +c1ccc2c(c1)c1ccccc1n2CCCn1ccc[nH+]1 9104 1 +O=c1cc(N=[PH](c2ccccc2)c2ccccc2)nc[nH]1 9106 2 +O=C(c1ccccc1)[n+]1ccc[nH]1 9111 1 +C1=CN=S=N1 9115 1 +c1ccc2[nH]c(C[n+]3cc[nH]c3)nc2c1 9136 4 +O=C1C2=[NH+]CC[NH+]=C2c2ccccc21 9139 1 +C=c1sc(=Cc2[nH+]c3ccc4ccccc4c3o2)[nH]c1=O 9141 2 +[N+]=c1[nH]c2ccccc2[nH]1 9146 1 +O=c1[nH][nH]cc1[N-]S(=O)(=O)c1ccccc1 9152 1 +C(=Cc1[nH+]ccs1)c1ccc(N2CCCC2)cc1 9160 1 +C=c1sc(=CC2=[NH+]CCS2)[nH]c1=O 9164 2 +c1ccc2nc(-n3c[nH+]c4ccccc43)cnc2c1 9168 1 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCCCO[NH+]=NN1CCOCC1 9169 1 +O=C1C=CC2=CC1C2Cc1ccc2c(c1)OCO2 9175 1 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCCCO[NH+]=NN1CCOCC1 9177 1 +C1=CC2=S(S1)SC1=C2CCCC1 9178 1 +C1=C2CCCCC2C2CCC3c4[nH]c[nH+]c4CC3C2C1 9179 2 +c1cc[n+]2cc3ccc4c[n+]5ccccc5cc4c3cc2c1 9192 1 +O=C(Nc1cccc[nH+]1)Nc1nc2n[nH]cc2c2ncnn12 9196 2 +C1=CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1 9198 1 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCCCCO[NH+]=NN1CCOCC1 9199 1 +O=C(NN=Cc1cc[nH+]cc1)c1ccc2cccnc2n1 9204 1 +O=C(C=NOCc1ccccn1)[N-]C1C(=O)N2C=CCSC12 9211 1 +O=C(CCCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCOCC1 9215 1 +O=c1[nH]c2c(c(=O)[nH]1)N=Nc1[nH]c(=O)[nH]c(=O)c1N=N2 9228 1 +c1cc2cc(c1)CNc1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)NC2 9232 1 +c1ccc2[nH+]c(N3CCCC3)ccc2c1 9241 1 +O=C(NCCN1CCOCC1)c1ccc(-c2cccc[nH+]2)cc1 9250 1 +c1ccc([PH](=Nc2cccnn2)c2ccccc2)cc1 9261 1 +O=S(=O)(CCOCn1cc[nH+]c1)c1ccccc1 9279 1 +c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 9286 1 +c1ccc(OCCCCCCCC[n+]2cc[nH]c2)cc1 9292 3 +c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 9295 1 +O=C1C2CCC3c4[nH]c5ccccc5c4CC2N13 9296 1 +c1c[n+](CCCCCn2cc[nH+]c2)c[nH]1 9301 1 +C=C1CCCC2C(CCC[SH+](=N)c3ccccc3)CCC12 9310 3 +c1ccc2nc3c(cc2c1)Sc1cc2ccccc2[n+]2c1N3CC2 9330 1 +C1CCc2[nH+]c3c([nH+]c2C1)CCC3 9339 1 +c1ccc(CNCCCn2cc[nH+]c2)cc1 9340 1 +C(c1ccc2ccccc2c1)=S1CCSCC1 9344 1 +C(c1ccc2c(c1)CCCC2)=S1CCSCC1 9346 1 +O=S(=O)([N-]CCOc1ccccc1)c1ccccc1 9361 1 +O=S(=O)([N-]CCCc1ccccc1)c1ccccc1 9362 1 +c1c[n+](CCCCCCCCCCCC[n+]2cc[nH]c2)c[nH]1 9363 1 +c1cc2c(cn1)[nH+]nc1ccnn12 9365 2 +C(#Cc1[nH+]c2ccccc2s1)c1ccccc1 9370 3 +[S+]=c1ccoc2ccccc12 9394 1 +O=C([N-]S(=O)(=O)c1ccco1)Nc1ccc2c(c1)OCO2 9400 1 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5COC5)c4n3)ccc21 9414 1 +c1nn2cn[nH+]c2s1 9419 3 +C1=[N+](Cc2cnccn2)C2Cc3ccccc3CC2N1 9425 1 +O=S(=O)(Nc1ccccc1C=Cc1cc[nH+]cc1)c1ccccc1 9427 2 +O=c1ccncn1CCC[N-]S(=O)(=O)C1CC1 9431 1 +c1csc(NC23CC4CC(CC(C4)C2)C3)[nH+]1 9432 1 +N=[N+]1CCNCC1 9441 1 +[BH2-]1NCCO1 9447 2 +O=C1c2ccccc2C2OC3C4=CNCC(=O)N4C(CN12)c1ccccc13 9449 1 +C(=Nc1nc2ccccc2[nH]1)c1cc[nH+]cc1 9456 1 +O=C1[N-]C(=Cc2cccs2)C(=O)N1 9460 1 +O=C1NCCc2nccc(Nc3cccc4[nH+]cccc34)c21 9464 2 +O=C1NCNc2[nH+]c[nH]c21 9471 1 +C(=Cc1cccc[nH+]1)c1ccc2[nH]c3ccccc3c2c1 9472 1 +O=c1[n-]cnc2[nH]ncc12 9477 1 +[N+]=c1c2c(=O)ccc(=O)c=2c2ccccc12 9483 1 +[N+]=C1c2ccccc2C2CC1CC=N2 9485 1 +O=c1[nH]c2scc[n+]2c2ccccc12 9494 4 +C(c1ccccc1)=[PH](c1ccccc1)c1ccccc1 9499 2 +O=C(OCc1ccccc1)C1C2CCC3CC4(CCC=CCO4)NC(=[N+]32)NC12CCCCO2 9521 1 +O=C([N-]S(=O)(=O)C1CCNCC1)Nc1c2c(cc3c1CCC3)CCC2 9528 1 +C(=Cn1c[nH+]c2ccccc21)c1ccccc1 9539 2 +C=C(C=Nc1ccccc1)n1c[nH+]c2ccccc21 9540 2 +C1=Nc2ccc(cc2)OCCCCCOc2ccc(cc2)N1 9557 1 +O=C(OCC1CCCC(OC23CC4CCC2OC(=O)C43)O1)c1ccccc1 9580 5 +c1csc(-c2ccn3ncc(-c4cccn5ccnc45)c3n2)c1 9583 1 +C1=CSC(=Cc2[nH+]c3ccccc3s2)N1 9587 2 +C=C(C(=O)c1ccccc1)[n+]1c[nH]c2ccccc21 9593 2 +O=C(CCc1ccccc1)N=[S+]c1ccccc1 9599 2 +O=C(CCc1ccccc1)N=[S+]CC(=O)NCCc1ccccc1 9600 2 +N=c1[nH]nc(-c2cccc[nH+]2)s1 9604 1 +c1cc2c(c[nH+]1)CCN2 9607 2 +c1c[nH+]c2ccnn2c1 9610 1 +c1cc2nc[n-]c2cn1 9613 2 +O=C1C(=O)c2ccc3ccccc3c2-c2occc21 9640 1 +c1cc[n+]2c(c1)NCC2 9645 4 +c1c[nH+]c2c(c1)CCN2 9650 2 +O=C1O[B-]2(OC=CC=[O+]2)OC1=O 9661 1 +C1OCC2O[B-]3(OC12)OC1COCC1O3 9689 1 +[bH-]1[nH][bH-][nH+][nH+]1 9694 2 +C1=N[CH-][C+]2NC=NC2N1 9709 1 +O=S(=O)(N=[S+]c1ccccc1)c1ccccc1 9710 1 +O=C1C(C2=[NH+]c3ccccc3C2=O)=[NH+]c2ccccc21 9712 1 +O=C1c2cccc3cccc(c23)C(=O)N1CCCn1cc[nH+]c1 9714 1 +O=C1C[N+]2=Cc3ccccc3O[BH-]2O1 9716 1 +O=S(=O)(NN=Cc1cccc[nH+]1)c1ccc2c(c1)Cc1ccccc1-2 9717 1 +O=S(=O)(c1ccccc1)n1ncn[nH+]1 9719 1 +O=C(c1ccc(C2=c3cc4c(cc3[Se]c3cc5c(cc32)CCCN5)=[NH+]CCC4)s1)N1CCCCC1 9722 1 +O=C(Nc1cc2ccc(-c3cccc[nH+]3)cc2cn1)C1CC1 9732 1 +O=C(C=Cc1cc[nH+]cc1)c1ccccc1 9735 1 +c1cn(C23CC4CC(CC(C4)C2)C3)c[nH+]1 9737 3 +c1ccc2c(c1)C1CCC2[n+]2cn[nH]c21 9738 2 +c1ccc2c(c1)[nH+]c1n2CCSC1 9742 1 +c1cnn(-c2cc[nH+]cc2)c1 9745 2 +O=C1c2ccccc2C(=O)c2c1[nH+]cn2Cc1cnccn1 9746 1 +c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCCCCN1 9759 1 +C1O[BH-]2OC3CC1OC3O2 9781 1 +O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1CCC4SC(CC34C1)N2 9784 1 +N=[SH+](CCC(=O)NCc1ccccc1)CCC(=O)NCc1ccccc1 9795 2 +N=[SH+](CCCc1ccccc1)CCC(=O)NCc1ccccc1 9796 2 +O=C([N-]c1c[nH+]no1)Nc1ccccc1 9799 1 +c1ccc2c(c1)Nc1cccc3cc4[n+](c-2c13)CCC4 9817 1 +c1cc2[nH+]onc2c2n[nH]nc12 9834 2 +O=C1C(=O)c2c(ccc3c2CCC=C3)-c2occc21 9843 1 +O=C1Cc2c([nH]c3cc[nH+]cc23)-c2ccccc2N1 9849 2 +N=C(NN=Cc1ccc(C=Cc2[nH]cc[nH+]2)cc1)N1CCCC1 9862 1 +C=c1c2ccccc2n2[nH+]c3c(c12)CCCC3 9880 1 +c1ccc2[nH+]c3[nH]c4ccccc4c3cc2c1 9887 1 +O=C(CCn1cc[nH+]c1)c1ccccc1 9889 1 +c1cc(NCCCCOc2cccc3ccccc23)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 9892 1 +O=C(NN=Cc1cno[nH+]1)c1ccco1 9901 1 +c1cc[n+](CCCn2cc[nH+]c2)cc1 9908 2 +c1ccc2c(c1)[nH]c1nc[nH+]cc12 9918 1 +c1cc2[n+]3c(n1)NCCC3CC2 9924 2 +c1ccc(CCCNc2ccc3ccccc3[nH+]2)cc1 9942 1 +c1ccc(CNc2cc[nH+]cc2)cc1 9953 1 +O=C(CNc1cc[nH+]cc1)NC1C(=O)N2CCSC12 9954 1 +c1ccc2c(c1)ccc1c3c[nH+]c4ccccc4c3cn21 9956 1 +c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCOCCN1 9958 1 +c1ccc2[nH+]c(N=Nc3ccc(N4CCOCC4)cc3)[nH]c2c1 9976 1 +c1ccn2c[n+]3c4ccccc4n4c[n+]5ccccc5c4c3c2c1 9982 3 +O=C1C=C2C(=Nc3c2c2c(c4c3=NC3=C4CCC=C3)C=NC=2)CC1 9990 1 +O=C1C=Cc2nc3cc4cc[nH]cc4cc3c2C1=O 9991 1 +c1c[nH+]n(-c2ccc3ncc4ncnn4c3c2)c1 9992 2 +C(=Cc1[nH+]cco1)Nc1ccccc1 10000 1 +C1=[NH+]C=[NH+]C1 10005 2 +C=C1SC(=Nc2cccc[nH+]2)NC1=O 10007 1 +C1=[NH+]CCc2c[nH]c3cccc1c23 10009 1 +N=C1Nc2ccccc2C1=NN=[PH](c1ccccc1)c1ccccc1 10015 1 +c1c[n+](COC2CCCCCCCCCCC2)c[nH]1 10033 1 +O=C1CC2=C3CCC4=[N+]3[Zn-2]35n6c(cc1c62)C=C1C=CC(=[N+]13)C=c1ccc(n15)=C4 10035 1 +c1ccc2[nH+]c3c(nc2c1)[nH]c1ccccc13 10046 3 +O=C(NCc1ccccc1)c1ccc2c[nH+]ccc2n1 10050 1 +O=S(=O)([N-]c1ccccc1)c1cccs1 10054 1 +O=C1NCc2ncc([nH]2)-c2ccc3c(=O)n(ccc3c2)CCCOCCCN2CCC3(CC2)CC13 10060 1 +c1ccc(Nc2cccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1 10073 2 +O=c1c2ccccc2[sH+]c2[nH]nnc12 10074 1 +O=C(Nc1cccc2cc3[n+](cc12)CCc1ccccc1-3)C12CC3CC(CC(C3)C1)C2 10075 1 +[BH2-]1OO[BH2-]OO1 10096 1 +O=C(N1CCCC1)n1cc[nH+]c1 10102 1 +O=C1CN(c2ccc3ccccc3c2)S(=O)(=O)[N-]1 10112 1 +C(c1ccncn1)=[PH](c1ccccc1)c1ccccc1 10117 1 +O=C(Cc1ccccc1)[N-]C1C(=O)N2C=CCOC12 10130 1 +O=C1NCc2cc(-c3ccn4ncc(-c5ccn[nH]5)c4n3)ccc21 10134 1 +C1=CC2=CC=CC(CC3CC4CCN3CC4)=C(C=C1)C2 10138 1 +c1ccc2c(c1)CCC1=[N+]2CCN1 10143 1 +C1=Cc2ccc3c(ccn3CCCCCCOc3ccc1cc3)c2 10146 1 +c1cc2c3c(cccc3c1)-c1n[n+]3ccc4c5ccccc5[nH]c4c3cc1-2 10147 1 +[N+]=C1CCCC1=O 10148 1 +c1c[n+](Cc2csc3scnc23)c[nH]1 10152 1 +O=C(N=[SH]NC(=O)c1ccccc1)c1ccccc1 10156 1 +c1ccc2c(c1)CCc1ccccc1[NH+]=[NH+]2 10158 1 +c1cc2c(cc1[N+]1=C3CCCCCN3CC1)OCO2 10162 2 +O=c1n(N=[S+]c2ccccc2)c(=O)n2n1C1C=CC2CC1 10164 1 +O=C1C=C(C2=CN=[N+]3C=CC=CC23)C(=O)N1 10170 1 +O=[SH](=NS(=O)(=O)c1ccccc1)n1cc2c(n1)CNC2 10187 2 +c1ccc(-[c+]2[nH]cno2)cc1 10188 1 +O=C1OC2(c3ccccc3)C3CCCC2C13 10196 1 +[N+]=c1ccc2cc3ccccc3[te]c-2c1 10208 2 +O=C1COc2ccc(C(=O)C[n+]3c[nH]c4ccccc43)cc2N1 10214 1 +O=C1C(Nc2cc[nH+]cc2)C2SCCN12 10216 3 +c1ccc(N=[PH](c2ccco2)N2CCOCC2)cc1 10221 1 +C(=Cc1[nH+]c2ccccc2s1)N=c1[nH]c2ccccc2s1 10225 3 +C1=Cc2c([nH]c3ccccc23)C=Cc2c1[nH]c1ccccc21 10228 1 +O=C(NCCc1ccccc1)NN=Cc1ccc2no[nH+]c2c1 10237 1 +c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 10238 1 +O=C1c2[nH+][nH]cc2CN1c1ccc(=O)[nH]c1 10248 1 +C(=Cc1[nH+]c2cc3ccccc3cc2o1)Nc1ccccc1 10254 1 +c1ccc(NCCCCCCCCCCCC[n+]2c[nH]c3ccccc32)cc1 10257 1 +c1ccc2c(c1)-c1ccc3[nH]c4ccccc4c3c1-2 10260 1 +O=C1NCCc2c3c(=O)c4ccccc4[nH+]c-3[nH]n21 10268 1 +C=[SH+]1CCCCC1 10284 1 +C(=Cc1[nH+]c2c(ccc3occc32)s1)C=C1Nc2c(ccc3ccoc23)S1 10304 1 +O=C(NCCCc1ccccc1)c1ccc(-c2cccc[nH+]2)cc1 10310 2 +C(=[NH+]C1CCCCC1)c1ncc[nH]1 10323 1 +c1ccc2c(c1)c[nH+]c1cc(Nc3cc[nH+]cn3)ccc12 10328 1 +O=C1C=C2C(=O)C=C1CCc1cccc(c1)Oc1ccc(cc1)CCc1ccccc12 10330 1 +O=C([N-]c1c[nH+]no1)c1ccccc1 10346 2 +C(=[NH+]C12CC3CC(CC(C3)C1)C2)c1cc[nH+]cc1 10363 2 +C(=CN1CCCCC1)c1cccc[nH+]1 10364 1 +c1cnn2cc[nH+]c2c1 10367 3 +c1ccc2nc(Cn3c[nH+]c4ccccc43)ccc2c1 10373 2 +C(=NNc1nc2ccccc2s1)c1cccc[nH+]1 10382 1 +c1ccc(COCC[n+]2cc[nH]c2)cc1 10386 2 +O=S1(=O)Cc2c[nH+][nH]c2-c2ccccc21 10392 1 +c1ccc(-c2c3ccccc3c(-c3cccc[nH+]3)c3ccccc23)[nH+]c1 10396 1 +O=C(Cn1cc[nH+]c1)Oc1ccccc1 10399 1 +c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2 10400 1 +O=C1c2ccccc2C(=O)C2C1NC=[N+]2Cc1cnccn1 10401 2 +c1ccc2c(NCCCCCCCCCCCCNc3cc[nH+]c4ccccc34)ccnc2c1 10403 1 +c1cc(NCCCN2CCOCC2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 10407 1 +C1=[NH+]CCN1c1ccccc1 10414 1 +C1=[NH+]C(Nc2ccccc2)CN1 10415 1 +C1=[N+](c2ccccc2)CCN1 10417 1 +c1ccc2c[o+]cc-2cc1 10426 1 +c1csc(-c2ccn3ncc(-c4cccc5[nH]cnc45)c3n2)c1 10427 1 +C(=Cc1ccc(N2CCNCC2)cc1)C1=[NH+]c2ccccc2C1 10429 2 +O=C1Nc2ccccc2C1=[NH+]Cc1ccccc1 10432 3 +[BH2-]1n2cccc2NC2C=CC=[N+]12 10437 1 +C(=NN=CN1CCCCCC1)c1cccc[nH+]1 10449 1 +c1cc2cc(c1)C[n+]1ccc(cc1)NCCOCCNc1cc[n+](cc1)C2 10454 1 +O=c1[n-]cno1 10462 1 +c1ccc(CNc2cc[nH+]c3ccccc23)cc1 10468 3 +S=c1[n-]cno1 10472 3 +c1cn(CCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 10473 1 +c1ccc(CCOC[n+]2cc[nH]c2)cc1 10481 1 +C1=C[PH2+]C=C(c2ccccc2)O1 10501 1 +O=C1CC(=O)[N+](Cc2ccccc2)=C2SC=NN12 10525 1 +[BH2-]1CCc2ccccc2O1 10528 2 +c1cnc2nc[n-]c2c1 10533 1 +c1coc(Cn2ccc[nH+]2)c1 10538 1 +c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1 10540 1 +c1cc2oc3cccc4oc5cccc6oc(c1)c2[c+](c34)c65 10545 1 +O=C1CCCN1c1cccc[nH+]1 10558 1 +c1cnc2[nH]cc[n+]2c1 10587 2 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2CC1CCCCC1 10593 1 +c1ccc2c(c1)[n-][n+]1nccn21 10598 1 +c1ccc2c(-c3c[nH]c4ccccc34)[nH+]cnc2c1 10607 1 +c1ccc2c(c1)[nH]c1[nH+]c3ccccc3[nH+]c12 10612 1 +C1CCc2[nH+]c3c([nH+]c2C1)CCCC3 10615 1 +[N+]=C(C(=O)N1CCCC1=O)S(=O)(=O)c1ccccc1 10616 1 +O=C(C[n+]1n[nH]c2ccccc21)Nc1ccccc1 10617 1 +c1ccc2c3ccn4cc5c(cc4c-3[nH+]c2c1)CCCC5 10625 1 +c1ccc2c(c1)c1c3c([nH+]ccn32)CCC1 10627 2 +O=C(OCC12C(=O)OC3CCC1CC32)c1ccccc1 10630 6 +C(=Cc1[nH+]c2ccccc2s1)NN=c1[nH]c2ccccc2s1 10636 3 +O=C(CN=[S+]CCc1ccccc1)OCc1ccccc1 10637 1 +c1cn(CCCCCCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 10638 1 +S=[PH](NN=Cc1cccc[nH+]1)Oc1ccccc1 10644 2 +O=c1[nH]c2[n+](c3ccccc13)Cc1ccccc1-2 10645 1 +c1nc[s+]cn1 10648 1 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCN1 10663 1 +O=C1C=CC(=O)C(CCCCCCCCCCn2cc[nH+]c2)=C1 10677 2 +O=C([N-]S(=O)(=O)c1ccccc1)N1CCCCC1 10682 1 +c1c[n+](CCCCCCCCCCCCn2cc[nH+]c2)c[nH]1 10685 1 +c1cc(-c2ncc3c4c([nH]c3n2)CCCC4)cc[nH+]1 10691 1 +C1=N[PH](N2CCOCC2)=c2ccsc2=N1 10695 1 +c1ccc([PH](=Nc2ccncn2)c2ccccc2)cc1 10708 1 +S=C([N-]N=Cc1ccccc1)Nc1ccccc1 10715 1 +[N+]=C1CCCCC1 10722 1 +O=C(Cc1ccccc1)[N-]c1ccn[nH]1 10725 3 +C(=Cc1ccc2ccccc2[nH+]1)c1ccc2c(c1)[nH]c1ccccc12 10730 1 +[BH2-]1n2c(cc3sccc32)C=C2C=c3sccc3=[N+]12 10736 1 +O=C(C[n+]1cc[nH]c1)c1ccc2c(c1)OCO2 10744 1 +O=c1[nH]c2cc3no[nH+]c3cc2[nH]1 10745 1 +C=c1sc(=C2SC(=Nc3cccc[nH+]3)NC2=O)[nH]c1=O 10763 1 +c1ccc(Nc2ncc3ccccc3[nH+]2)cc1 10767 1 +c1ccc(Nc2nc[nH+]c3ccccc23)cc1 10769 2 +O=c1cc(N=[PH](c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1 10771 2 +O=C1CNCC=CCOc2ccc(cc2)N2CCCC2C(=O)N=CNCc2ccc(cc2)N1 10776 1 +C1=CN(c2ccccc2)C=[NH+]C1 10784 2 +S=C(N=[PH](N1CCOCC1)N1CCOCC1)c1ccc[nH]1 10797 1 +S=C(N=[PH](C1CCCCC1)N1CCOCC1)c1ccc[nH]1 10799 1 +C(=Cc1[nH+]c2c(ccc3ccccc32)s1)Nc1ccccc1 10801 1 +[NH2+]=C1C(=O)N(Cc2nc3ccccc3[nH]2)c2ccccc21 10816 1 +O=C1Nc2ccccc2C1=[NH+]C1CCCCC1 10817 1 +O=C(OCc1ccc2ccccc2c1)c1ccc2[nH+]c[nH]c2c1 10826 1 +O=C(CS[PH](=N[PH](=S)c1ccccc1)c1ccccc1)NCc1ccccc1 10833 1 +O=c1s[sH+]c2ccccc12 10848 1 +O=C1c2ccccc2C(=O)N1c1cc[nH+]cc1 10855 1 +c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCNc1cc[n+](c3ccccc13)C2 10878 1 +O=C1NCc2cc(-c3ccn4ncc(C(=O)NC5CCOC5)c4n3)ccc21 10881 1 +c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1 10886 1 +[N+]=c1ccc2c(ccc3cc4ccccc4[se]c32)c1 10890 1 +O=C1N=S=NC2=C1S(=O)(=O)c1ccccc12 10891 1 +O=C1CCCc2[nH][nH+]cc21 10896 1 +O=[SH](=Nc1cnc(-c2ccc(-c3ccc4nc[nH]c4n3)cc2)nc1)N1CCCC1 10906 1 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2-c1ccccc1 10918 1 +C(=Cc1ccc2c(c1)[nH]c1ccccc12)C1=[NH+]CCC1 10928 1 +c1c[n+]2n(n1)CCC2 10930 1 +c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCOCC2 10933 1 +O=C([N-]S(=O)(=O)NCCc1ccccn1)Oc1ccccc1 10934 1 +c1ccc2c(c1)CCc1c-2[nH+]c2ccccc2c1NCCN1CCCC1 10949 1 +C1=[N+]2C(=Nc3ccccc32)CN1 10955 1 +O=C1C=CC(=O)c2nc(-c3[nH]c(C(=O)N4CCOCC4)cc4c5ccccc5nc3-4)ccc21 10964 1 +c1ccc2c(c1)CCc1[nH]cc[n+]1-2 10975 2 +N=C(C[n+]1cc[nH]c1)c1ccccc1 10996 1 +O=[SH](=Nc1ccc(-c2ccc(-c3ccc4nc[nH]c4n3)cc2)cc1)NC1CC1 11012 1 +O=C(Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4)c1csnn1 11018 1 +c1[nH]c2c3c1CCNc3cc1[o+]c3cc4c5c(c[nH]c5c3nc12)CCN4 11034 1 +c1nc2cc(-n3cc[nH+]c3)ccc2[nH]1 11036 1 +O=C(NN=Cc1cc[nH+]c2ccccc12)c1ccc2ccc3cccnc3c2n1 11038 1 +O=C(C[n+]1c[nH]c2ccccc21)OC1CCCCC1 11043 3 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1 11058 1 +O=C([N-]S(=O)(=O)c1ccccc1)Nc1c2c(cc3c1CCC3)CCC2 11059 1 +O=c1[nH]c(=O)c2[nH]c[nH+]c2[nH]1 11063 2 +O=C(c1c[nH]c[nH+]1)c1nccc2c1[nH]c1ccccc12 11064 2 +C1=CC2=NC(=Cc3[nH+]c4ccccc4s3)C=CN2C=C1 11065 1 +O=C(C=Cc1cc[nH+]cc1)NC1CCNCC1 11083 1 +O=C(C=Cc1cc[nH+]cc1)Nc1ccc2c(c1)NCC2 11087 1 +c1ccc(OCCCCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 11088 1 +C1CCC2=[NH+]C3CCCCC3[NH+]=C2C1 11092 1 +c1ccc(CCCNc2cc[nH+]c3ccccc23)cc1 11101 1 +c1ccc(OCCC[n+]2cc[nH]c2)cc1 11103 2 +c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCCCCN1 11118 1 +O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccn[nH]1 11120 1 +c1ccc(Cn2n[nH+]c3ccccc32)cc1 11142 1 +O=C(CCC[n+]1cc[nH]c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 11150 1 +c1ccc(-c2ccc3c(c2)CCCN3)[nH+]c1 11153 1 +[BH2-]1OCC[N+]12CCNCC2 11166 1 +O=c1cc[n+]2c3n1CCCN3CCC2 11167 1 +O=C(CCC1=CC(=O)c2ccccc2C1=O)OCO[NH+]=NN1CCCC1 11168 1 +C1=C2CCCCC2=[NH+]C(c2ccccc2)N1 11173 1 +N=C(NCCCCCCOc1ccccc1)Nc1cc[nH+]cc1 11176 1 +O=S(=O)(N=[S+]c1ccccc1)c1cccc2nsnc12 11236 1 +O=C(C[n+]1cc[nH]c1)c1ccco1 11243 1 +c1c[nH+]c2ccc3[nH]ccc3c2c1 11253 1 +c1c[nH+]c2nn[nH]c2c1 11262 1 +c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1 11264 2 +O=C1OC=NC1=[PH](c1ccccc1)c1ccccc1 11266 1 +c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCC1CCC(CC1)CNc1cc[n+](c3ccccc13)C2 11278 1 +[BH2-]1n2c(cc3ccccc32)C=C2C=CC=[N+]12 11287 4 +c1csc(CCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1 11292 1 +C1=CN=[PH](N2CCOCC2)N=C1 11301 1 +C(=Nc1ccc(-c2cccc[nH+]2)cc1)N1CCNCC1 11312 1 +O=C(OCC12CCC3CC(=O)C1CC32)c1ccccc1 11314 1 +c1c[nH+]c2[nH]ncc2c1 11332 2 +c1ccc(OCCCC[n+]2cc[nH]c2)cc1 11336 1 +c1c[n+](COC2CCCCCC2)c[nH]1 11352 1 +c1csc([PH2+]Cc2cncc3c2COCO3)c1 11365 1 +c1csc([PH2+]Cc2cc3c(cn2)OCOC3)c1 11369 1 +c1c[n+](Cn2cc[nH+]c2)c[nH]1 11390 1 +c1ccc2c(c1)[nH]c[n+]2CCCCCCCCCCCCN1CCOCC1 11415 1 +[BH2-]1N2C=CC=CC2=[N+]2[BH2-]n3c(cc4ccccc43)C=[N+]12 11418 1 +O=C(OC[n+]1cc[nH]c1)c1ccc2ccccc2c1 11423 1 +O=S(=O)([N-]c1cccnn1)c1ccccc1 11439 1 +O=C1CCCCCc2cc(cc[nH+]2)-c2ccccc2N1 11445 1 +[N+]=c1cccc[nH]1 11448 1 +O=C(C[n+]1c[nH]c2c1C(=O)c1ccccc1C2=O)c1ccco1 11451 2 +O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2cccc(c2)C[n+]2ccn(c2)Cc2ccc1cc2 11453 1 +c1cc(N2CCOCC2)nc[nH+]1 11454 1 +N=c1c2ccccc2[sH+]c2ccccc12 11464 1 +O=S(=O)(c1ccccc1)c1ccc(N=[NH+]c2ccccc2)cc1 11472 1 +c1cn(CCN2CCCC2)c[nH+]1 11479 1 +c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCN1 11498 1 +c1nc2c[nH]c[nH+]c-2n1 11503 2 +c1[nH+][nH+]cc2[nH+]onc12 11504 1 +O=c1[c-]c(=O)n(CCc2ccccc2)c(=O)[nH]1 11505 2 +O=C1CC2CC(C=Cc3cccc[nH+]3)=CN12 11506 1 +c1cc(N2CCCC2)nc[nH+]1 11508 1 +O=C1CNC=C1c1[nH+]c2ccccc2s1 11510 1 +c1ccc(-c2nc3c4nc[nH]c4ncn3n2)[nH+]c1 11515 1 +c1ccc2[nH]c3ccnnccc-3[nH]c2c1 11542 1 +O=C([N-]S(=O)(=O)c1ccccc1)c1cc2ccccc2[nH]1 11569 1 +[NH2+]=C1C=CC(=Cc2ccc(NCc3ccccc3)cc2)C=C1 11582 1 +c1cc2[nH+]onc2c2[nH+][nH]nc12 11591 1 +O=C(N=[S+]NCc1ccccc1)Nc1ccccc1 11593 1 +N=[SH+](NCc1ccccc1)c1ccccc1 11594 1 +c1ccc(OCCOCC[n+]2c[nH]c3ccccc32)cc1 11597 1 +C1=[NH+]CCCN1CCc1ccccc1 11600 1 +O=C(NCCC1CNC=[NH+]1)c1ccc[nH]1 11614 3 +O=C1c2cccc3cccc(c23)C(=O)N1CCCCCn1cc[nH+]c1 11618 1 +c1ccc(NCCc2c[nH]cn2)[nH+]c1 11619 1 +[BH2-](c1ccccc1)c1ccccc1 11625 1 +O=C([N-][n+]1ccccc1)c1ccccc1 11627 2 +O=C(CCc1c[nH]c[nH+]1)NC1CCNCC1 11632 1 +N=c1[nH]c(CC(=O)NCC(=O)NCCc2c[nH]c[nH+]2)cs1 11635 1 +O=c1c(-c2nnn[nH]2)cnc2cc(C=Cc3nccs3)ccn12 11638 1 +O=C1Cc2cc3n(c(=O)c2CO1)Cc1c-3nc2cc3c(cc2c1Cn1cc[nH+]c1)OCCO3 11644 1 +C1=Cc2nc1cc1ccc(cc3ccc(cc4nc(c2-c2cc[nH+]cc2)C=C4)[nH]3)[nH]1 11647 1 +c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 11648 1 +O=[SH](=Nc1ccc(-c2ccc(-c3ccc4nc[nH]c4n3)cc2)cc1)N1CCCC1 11658 1 +C1Cc2[nH+]onc2-c2n[nH][nH+]c21 11662 3 +C1=CC2=[N+](c3ccccc3)CCN2C=C1 11665 1 +O=C1C=CC1=Cc1[nH+]c2ccccc2s1 11669 2 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCCN1 11671 1 +C1=[NH+]CCN1Cc1ccccc1 11672 1 +c1c[n+](CCN2CCCCC2)n[nH]1 11675 2 +[NH2+]=c1ccn2c(n1)OC1CC(COC(=O)c3cccc4ccccc34)OC12 11678 1 +[NH2+]=c1ccn2c(n1)OC1C(OC(=O)c3cccc4ccccc34)COC12 11680 1 +c1ccc(CCCOC[n+]2cc[nH]c2)cc1 11682 1 +O=C(Nc1ccccc1)Nc1ccnc[nH+]1 11687 1 +C1=Cc2ccccc2NC1=Cc1[nH+]c2ccccc2[se]1 11691 1 +c1ccc(C23C4CCCC2C43)cc1 11695 1 +O=C(Nc1cc[nH+]cc1)c1cnn2ccccc12 11700 1 +C1=CC(=[PH]2C=CC2)C=C1 11712 1 +C1=N[NH+]=C(Nc2ccncc2)C1 11719 1 +C(=Cn1cc[nH+]c1)c1ccccc1 11721 1 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1c[nH+]on1 11734 1 +c1c[nH+]c(-c2[nH]cc[nH+]2)[nH]1 11742 1 +c1ccc(N=Nc2ccc([PH2+]c3ccccc3)cc2)cc1 11746 1 +c1cc(NCCCN2CCCC2)c2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 11747 1 +c1cn(CCCCCCCCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 11763 1 +C(=Cc1[nH]cnc2ncnc1-2)c1ccco1 11770 1 +O=c1ccoc2ccc(-n3cc[nH+]c3)cc12 11777 1 +O=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14 11802 2 +[N+]=C(C=[N+]1[N-]C(=O)NC1=O)c1ccccc1 11805 1 +[N+]=C(C(=[N+])c1ccccc1)c1ccccc1 11807 1 +O=C1[N-][N+](=Cc2ccccc2)C(=O)N1 11808 1 +O=C1[N-][N+](=CC=[N+]2[N-]C(=O)NC2=O)C(=O)N1 11810 1 +c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2 11822 1 +O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1CC=C4SC(CC43C1)N2 11824 3 +C1CNP2(=NP=NP3(=N2)OCCCCO3)NC1 11828 1 +C1CNP2(=NP3(=NP=N2)OCCCCO3)NC1 11829 1 +C1=CSC(=Cc2cc[nH+]c3ccccc23)N1 11830 1 +O=c1[nH]cnc2[nH]c3[n+](c12)CCCS3 11851 1 +O=C(Nc1ccccc1)n1cc[nH+]c1 11859 1 +O=c1[nH]c(=O)c2cc3cc4c(cc3c3ccccc3cc1-2)OCO4 11865 1 +O=C(c1cccc2[nH+]cccc12)N1CCNCC1 11869 1 +[BH2-]1Oc2cccc3ccc[n+]1c23 11876 1 +C=c1sc(=Cc2[nH+]c3c(ccc4ccccc43)o2)[nH]c1=O 11878 1 +C1=Nc2ccccc21 11893 1 +c1cc2cc[nH+]c-2c[nH]1 11903 1 +c1ccc2c(c1)Nc1ccc([N-]c3ccc4nc5ccccc5[nH+]c4c3)cc1N2 11923 1 +O=[SH]1=NC=CC=C1 11931 1 +O=C1CC(=O)N2C=Cc3ccccc3C2=[NH+]1 11952 1 +O=c1nc[sH+]c2ccccc12 11982 1 +c1coc([PH2+]c2ccco2)c1 11999 1 +c1ccc(C[PH2+]c2ccco2)cc1 12001 1 +O=C(CCc1cnc[nH]1)CNc1c2ccccc2[nH+]c2c1oc1ccccc12 12018 1 +C1=[NH+]CC(NCC2CC2)=Nc2ccccc21 12022 1 +O=C(Nc1ccccc1)Nc1cc[nH+]cc1 12027 1 +O=[SH](Cc1cncs1)=NS(=O)(=O)c1ccccc1 12028 1 +c1ccc(N2CCNCC2)[nH+]c1 12032 3 +c1ccc2c(c1)ccc1[n+]2Cc2ccc3ccccc3[n+]2-1 12038 1 +C1=Nc2ccccc2N=Cc2ccccc21 12053 1 +O=S(=O)(N=[NH+]c1cncnc1)c1ccccc1 12056 1 +C(=Cc1cccc[nH+]1)c1cc2ccccc2[nH]1 12057 1 +c1ccc2c(-n3cccc3)c3ccccc3[nH+]c2c1 12058 1 +O=C(Nc1ccc(-c2cc[nH+]cc2)cc1)c1ncc[nH]1 12064 1 +c1cn(C2CCCCC2)c[nH+]1 12072 1 +c1cc2c[nH+]cnc2[nH]1 12080 1 +O=C(Nc1c2c(cc3c1CCC3)CCC2)N[SH](=O)=Nc1ccn[nH]1 12085 1 +O=[SH](=Nc1ccn[nH]1)c1ccccc1 12086 1 +O=C(Cc1ccccc1)NN=Cc1[nH+]onc1-c1ccccc1 12087 1 +O=C(Nc1cc[nH+]cc1)C1CCC2CN1C(=O)N2 12102 1 +O=c1[nH]c2c(c(=O)[nH]1)C=Nc1[nH]c(=O)[nH]c(=O)c1C=N2 12119 1 +c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3 12125 1 +c1cn[nH+]c(-c2c[nH]cn2)c1 12133 1 +O=C1NC(=O)C(=CC2=[N+]3C=C(C#Cc4ccccc4)N=CC3N=C2)N1 12155 1 +C(=CC1=[N+](CCCc2ccccc2)c2ccccc2C1)C=C1Cc2ccccc2N1 12198 1 +c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 12204 1 +c1cnc2c(c1)Nc1c(c[nH+]c3ccccc13)S2 12205 1 +c1cnc2[n-]cnc2c1 12217 1 +[BH2-]1OCc2cccc[n+]21 12232 1 +O=C1NC(=S)SC1=Cc1cc[nH+]cc1 12236 1 +O=C(CS[PH](=N[PH](=O)c1ccccc1)c1ccccc1)Nc1ccccc1 12241 1 +c1cncc([CH+]c2c[nH]c3ccccc23)c1 12246 2 +O=C(Nc1cc[nH+]cc1)c1ccco1 12252 1 +[N+]=C1c2ccccc2C2CC=NC1C2 12274 2 +O=S(=O)([N-]CCNS(=O)(=O)c1ccccc1)c1ccccc1 12280 1 +O=S(=O)([N-]CCNCCNS(=O)(=O)c1ccccc1)c1ccccc1 12281 1 +C1=NCC=C(Cn2cc[nH+]c2)N1 12284 2 +O=c1[n-]cnc2[nH]cnc12 12289 1 +C(=C1Nc2ccccc2[Se]1)c1[nH+]c2ccccc2s1 12297 1 +O=C1c2ccccc2-[n+]2cc3c(cc21)[nH]c1ccccc13 12315 1 +c1[nH]nc2[n+]1CCC2 12319 1 +O=C1C[NH+]=Cc2[nH]c3ccccc3c2N1 12324 2 +c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCC2(CCN1)OCCO2 12326 1 +C(=NNc1ncccn1)c1cc[nH+]cc1 12327 2 +c1ccc2c(c1)[n-]c1c3[n+](ccc12)CNCC3 12328 1 +c1ccc2c(c1)[nH]c1c3[n+](ccc12)CNCC3 12329 1 +C=C1CN2CC3CCC1C(COC(=O)c1ccccc1)C2CC3 12340 1 +O=[Se](=O)(C=Cc1cccc2cc[nH]c12)c1ccccc1 12370 1 +[N+]=C1C=NC(=O)NC1=O 12371 1 +c1cc(COc2ccc3[nH]c[nH+]c3c2)n[nH]1 12391 1 +C(=Cc1cc[nH+]c2ccccc12)c1cc[nH+]c2ccccc12 12393 1 +O=C(C=Pc1ccccc1)CC(=S)CC(=O)C=[PH](c1ccccc1)c1ccccc1 12398 1 +c1ccc2c(c1)ccc1ccc[o+]c12 12408 1 +O=C(N1CCCCCC1)n1cc[nH+]c1 12418 1 +O=C1C(=O)c2ccc3sccc3c2-c2sccc21 12419 1 +c1cc2c(c[nH+]1)NCc1c[nH]nc1-2 12437 1 +O=C(Nc1cccc[nH+]1)C1C=CCN1 12440 2 +C(=Cc1ccc2ccccc2[nH+]1)c1ccc(N2CCNCC2)cc1 12442 4 +C1=NCCCn2[nH+]c3ccccc3c21 12448 1 +c1ccc(CCCn2c[nH+]c3ccccc32)cc1 12451 1 +O=S(=O)(Cc1ccccc1)NN=Cc1cccc[nH+]1 12480 1 +O=C(Nc1cc2cnccc2c[nH+]1)C1CC1 12486 1 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1ccncc1 12489 1 +c1no[nH+]c1-c1cno[nH+]1 12498 1 +c1ccn2c[n+]3c4ccccc4[n+]4cn5ccccc5c4c3c2c1 12516 1 +N=C1CCCc2[nH+]c[nH]c21 12525 2 +O=C1CCc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)CCN1)CC2 12527 1 +c1cnc2[nH+]cnn2c1 12530 1 +c1ccc(OCCCCCCn2cc[nH+]c2)cc1 12536 1 +c1ccc(Nc2ccc3nc4c(ccc5ccccc54)[nH+]c3c2)cc1 12548 1 +c1ccc(Nc2cc3[nH+]c4ccccc4nc3c3ccccc23)cc1 12550 1 +c1ccc(-c2ccn[nH]2)[nH+]c1 12574 1 +c1ccc2c(NCCCCCCCCCCCCNc3cc[nH+]c4ccccc34)cc[nH+]c2c1 12589 1 +C1=CCCc2cc3c(o2)C2N4CCCCC=CC4CC24CN(CCCC1)CCC34 12593 1 +C(=Cc1ccc(-c2ccc(-c3ccc(Nc4ccccc4)cc3)s2)s1)c1cc[nH+]cc1 12607 1 +O=C(Cc1ccc2c(c1)OCO2)[N-]S(=O)(=O)c1ccccc1 12627 1 +O=C(COc1ccccc1)[N-]S(=O)(=O)c1ccccc1 12629 1 +c1ccc2c(c1)-c1cc3ccccc3cc1-2 12637 1 +c1ccc(N=NNc2ccc3c(c2)[nH+]cc2ccccc23)cc1 12641 1 +C(=Cc1cc[nH+][nH]1)c1ccccc1 12668 1 +c1ccc2[nH+]c3cc(NCCc4cnc[nH]4)ccc3nc2c1 12675 1 +C(=Cc1c[nH]c2ncccc12)c1ccc2ccccc2[nH+]1 12683 1 +O=S(=O)(NN=Cc1cc[nH+]cc1)c1ccccc1 12684 1 +O=C(CNc1c2ccccc2[nH+]c2c1oc1ccccc12)NCCc1ccccc1 12685 1 +c1ccc2c(c1)[CH+]CNC2 12691 1 +O=c1cc[n-]c2ncnn12 12701 2 +O=S(=O)(N=S(=O)(c1ccccc1)c1ccsc1)c1ccccc1 12708 1 +c1cnc2[nH]n[nH+]c2c1 12711 1 +c1ccc(OCCCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 12729 1 +O=C(Cn1c[nH+]c2c1C(=O)c1ccccc1C2=O)c1ccccc1 12735 1 +O=C([N-]S(=O)(=O)c1ccccc1)Nc1ncncn1 12736 1 +c1c[nH][c+](SS[c+]2[nH]cc[nH]2)[nH]1 12737 1 +c1ccc(CCn2c[nH+]c3ccccc32)cc1 12741 1 +c1c[n+](COC2CCC2)c[nH]1 12745 1 +C(=Cc1[nH+]c2ccccc2s1)c1ccc(-n2cccc2)cc1 12748 1 +O=c1c2ccccc2[nH+]c2n1CCc1c-2[nH]c2ccccc12 12751 1 +O=C(Nc1ccccc1)c1ccc2[nH]c[nH+]c2c1 12753 1 +O=C1CC(=O)[N+](Cc2ccc3c(c2)OCO3)=C2SC=CN12 12758 1 +C=c1[nH]c(=Cc2[nH+]c3ccccc3s2)sc1=O 12772 1 +O=c1[nH]c2cc(-c3cc[nH+]cc3)ccc2c2[nH]ncc12 12775 1 +C1=Cc2ccccc2C=Cc2ccccc21 12785 2 +c1ccc([PH](=C2c3ccccc3-c3ccccc32)c2ccccc2)cc1 12797 1 +c1ccc(CCC[n+]2cc[nH]c2)cc1 12804 1 +O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[nH+]cc3)nc21 12805 1 +O=c1c2ccccc2[se]n1CCCn1cc[nH+]c1 12810 1 +C1#CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1 12816 1 +c1ccc2c(c1)n[nH+]c1ccnn12 12817 2 +c1ccc2c(NCCN3CCCC3)cc[nH+]c2c1 12820 1 +O=c1ccncn1CCC[N-]S(=O)(=O)c1ccccc1 12844 1 +c1ccc2c(c1)[nH]c1c2[nH+]cc2[nH]c3ccccc3c21 12850 1 +O=C1C(=O)c2ccc3ccccc3c2-c2sccc21 12854 1 +C=C1CCC[n+]2c1[nH]c1cc3ccccc3cc12 12856 1 +c1cn[nH+]c(-n2cccc2)c1 12857 1 +O=C1O[BH2-][NH+]2CCCC12 12871 1 +O=c1[nH]c[nH+]n2cncc12 12880 1 +N=C1c2ccccc2OCC1[n+]1cnc[nH]1 12897 1 +c1cnc(Nc2c3ccccc3[nH+]c3ccccc23)nc1 12901 1 +C(=Cc1[nH]c2cc3ccccc3cc2[nH+]1)C=C1Nc2ccccc2S1 12907 1 +c1c[n+](COCC2CC2)c[nH]1 12912 1 +[N+]=C(C(=O)C(=[N+])C(=O)c1ccccc1)C(=O)c1ccccc1 12913 1 +c1cc2[nH]c[nH+]c2cn1 12916 1 +c1csc([CH+]c2c[nH]c3ccccc23)c1 12934 1 +O=C1CC(=[PH](c2ccccc2)c2ccccc2)C(=O)N1 12937 1 +c1ccc2[s+]ccnc2c1 12945 1 +S=C(Nc1ccccc1)c1c[nH+]n[nH]1 12959 1 +O=c1cccc(C=[NH+]c2ccccc2)o1 12965 1 +[BH2-]1[NH2+]CCCO1 12979 1 +O=c1ccc2cc(S(=O)(=O)[N-][n+]3ccccc3)ccc2[nH]1 12982 1 +O=C1[NH+]=C2SC=NN2C(=O)C1Cc1ccccc1 12984 1 +[N+]=C1C(=O)NC2(CCNCC2)C1=O 12988 1 +c1cn(CCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 12991 1 +O=S(=O)(NN=Cc1cccc[nH+]1)c1ccc2ccccc2c1 13002 1 +O=C(C=[PH](c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 13016 1 +C(=CC1=[NH+]c2ccccc2C1)C=C1Nc2ccccc2N1 13036 1 +N=[SH+](CCC(=O)NC1CCc2ccccc21)CN1CCNCC1 13041 1 +N=[SH+](CCCc1ccccc1)CN1CCNCC1 13042 1 +O=C(Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4)c1ccccn1 13046 1 +C(=Cc1cccc[nH+]1)c1ccc[nH]1 13048 1 +O=C(Nc1cccc2c1c[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4)C12CC3CC(CC(C3)C1)C2 13059 1 +O=C(Cc1ccccc1)[N-]S(=O)(=O)Cc1ccccc1 13066 1 +O=C(C[n+]1c[nH]c2c1C(=O)c1ccccc1C2=O)c1cccs1 13085 2 +O=C([N-]S(=O)(=O)c1cccs1)c1ccccc1 13086 1 +O=C(C[N+]1=C2C=CCN2CCC1)c1cccs1 13091 1 +C(#Cc1ccccc1)Cn1c[nH+]c2ccccc21 13094 1 +C(#Cc1[nH]c2ccccc2[nH+]1)c1ccccc1 13095 1 +O=C1c2ccccc2C(=O)c2c1[nH]c[n+]2C1CCCCCCC1 13096 1 +C=C([N-]S(=O)(=O)c1ccccc1)[n+]1ccccc1 13098 1 +c1ccc(NCCCCCCCCCCNc2cccc[nH+]2)[nH+]c1 13105 1 +S=c1[n-]c(=S)[n-]c(=S)[n-]1 13121 1 +c1ccc2c(NCCN3CCOCC3)cc[nH+]c2c1 13127 1 +c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCCCC2 13128 1 +C1CCC([n+]2nnn[nH]2)CC1 13131 1 +O=C1CNCCCC=CCOc2ccc(cc2)N2CCCC2C(=O)N=CNCc2ccc(cc2)N1 13141 1 +O=C(NN=Cc1cccc[nH+]1)c1ccccc1 13144 1 +C1=[NH+]C(c2ccccc2)CN1 13156 1 +O=c1[nH]c(=O)c2cc3[o+]c4ccccc4c4ccccc4[o+]c3cc12 13162 1 +C=C1C=CC(=[O+])C=C1 13169 1 +c1c[n+](C2CCCNC2)c[nH]1 13187 1 +c1ccc(-c2n[nH]c3cnccc23)[nH+]c1 13193 1 +C1=Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc1cc2 13206 1 +O=C(NN=Cc1ccc2no[nH+]c2c1)c1cn[nH]c1 13213 1 +O=C(Nc1ccccc1)Nc1[nH+]ccs1 13214 1 +C(=[NH+]C1CCCCC1)c1nc2ccccc2[nH]1 13220 1 +C=C1CCCC2C(CCC[SH+](=N)c3ccccc3)=CCC12 13227 1 +O=C1NCc2cc(N=S=Nc3ccccc3)ccc2N1 13249 1 +C(=Cc1ccc[nH]1)c1cc[nH+]cc1 13258 1 +C(=Cc1[nH+]c2ccccc2s1)c1ccc2[nH]c3ccccc3c2c1 13260 2 +C(C=CN1CCCC1)=Cc1[nH]c2nc3ccccc3nc2[nH+]1 13262 1 +O=C1CC[N+]2=Cc3ccccc3O[BH-]2O1 13264 1 +[N+]=C(NCc1ccccc1)NC1CCCCC1 13268 1 +C=c1sc(=C2SC(=Nc3[nH+]ccs3)NC2=O)[nH]c1=O 13271 1 +O=C1[N-]C(=O)c2ccccc21 13276 1 +O=C1CC(NC(=O)c2cnn3ccc(-c4ccc5c(c4)CNC5=O)nc23)CN1 13278 1 +c1ccc(-c2ccc(Cn3cnc(-c4nccc[nH+]4)c3)cc2)cc1 13281 1 +C(=NN=CN1CCSCC1)c1cccc[nH+]1 13284 1 +c1cnc2n[nH+]nn2c1 13288 1 +O=C(Nc1cc[nH+]cc1)c1cccc2c1OC1(CCS(=O)(=O)CC1)O2 13297 1 +C1=CC2=NC1=CC1=[N+]3[Zn-2][N+]4=C(C=CC4=C2)C=C2C=CC(=N2)C=C3C=C1 13302 1 +O=c1[nH]c2c[nH+]cnc2[nH]1 13323 1 +O=C(Cn1ccc[nH+]1)c1ccccc1 13331 1 +O=C(NN=Cc1cc[nH+]cc1)c1ccncn1 13335 1 +c1coc(CNc2cccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1 13366 1 +c1ccc2c(c1)CN1CCC[NH+]=C21 13388 1 +O=c1occc2c1C1=S(SC=C1)S2 13395 1 +C(=Cc1ccc(N2CCCC2)cc1)C1=[NH+]c2ccccc2C1 13397 1 +N=C1[N-]C(=N)c2ccccc21 13426 1 +c1cn(CCCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 13428 1 +c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 13429 1 +[BH2-]1Oc2ccccc2C2CC12 13446 1 +c1cn(CCCCCCCCCCCCCCn2cc[nH+]c2)c[nH+]1 13447 1 +c1cc2no[nH+]c2cc1N1CCNCC1 13454 1 +O=C(NN=Cc1cno[nH+]1)c1c[nH+]on1 13456 1 +O=c1[nH]ccc2c([N+]3=NNCC3)cccc12 13460 1 +O=C1NC(Cc2c[nH]c[nH+]2)CO1 13471 1 +c1ccc2[nH+]c3c(ccc4ncccc43)[nH+]c2c1 13497 1 +c1cnc2c3c(ccc2c1)CCc1[nH+]ccn1-3 13516 1 +c1cc(NC2CCCCC2)c2c(c1)=[NH+]C1(CCCCC1)N=2 13526 1 +[N+]=C(c1ccccc1)c1ccccc1 13536 1 +O=C1C[N+](=Cc2ccccc2)[N-]1 13537 1 +C1=CC2=CC=C3C=CC(CCCCOCCCOC4CCCCO4)=C4C=CC(=C1)C2C34 13540 1 +O=c1[n-]c(=O)c2[nH]cnc2[nH]1 13545 1 +c1cc[n+]2[nH]ccc2c1 13548 1 +c1ccc(CCCCCn2cc[nH+]c2)cc1 13562 1 +c1c[n+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2 13565 1 +c1cc2ccc1CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2 13574 1 +C(=Cc1[nH+]c2ccccc2s1)C=C1Nc2cc(C=Cc3ccccc3)ccc2S1 13579 1 +C1=CC[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)C1 13581 1 +O=C(NN=Cc1cno[nH+]1)c1cnc2ccccn12 13596 1 +O=[Se](=O)(C=Cc1ccc2cc[nH]c2c1)c1ccccc1 13623 1 +c1c[nH]c2n[n+]3cccnc3c-2c1 13629 1 +C1CCC2O[B-]3(OCCC2C1)OCCC1CCCCC1O3 13630 1 +C(=NN=Cc1cccc[nH+]1)NN=CNc1ccccc1 13649 1 +c1ccc2nc(-[n+]3c[nH]c4ccccc43)cnc2c1 13662 1 +c1ccc2c(c1)[nH+]c1n2CCCC1 13667 1 +O=C([N-]S(=O)(=O)c1ccco1)NC1c2ccccc2-c2ccccc21 13679 1 +O=S(=O)([N-]c1ncns1)c1ccccc1 13688 1 +N=[SH+](c1ccccc1)C1CC1 13695 1 +O=C(N=[S+]Nc1ccccc1)Nc1ccccc1 13698 1 +N=[SH+](Nc1ccccc1)c1ccccc1 13699 1 +O=C1CC2SCC(C=N[N-]S(=O)(=O)c3ccccc3)=CN12 13703 1 +O=C1C=C(c2cc[nH+]cc2)CC2CCCN12 13711 1 +c1cc[n+]2c(c1)-c1cccc[n+]1CCC2 13715 1 +[N+]=c1ccc1=O 13718 1 +c1ccc2c(-[n+]3ncn[nH]3)cccc2c1 13725 1 +c1ccc(-n2cc3c(n2)CCc2ccccc2-3)[nH+]c1 13728 1 +O=c1[n-]cnc2[nH]c[nH+]c12 13735 1 +O=S(=O)(Nc1ccccc1-c1cccc[nH+]1)c1ccccc1 13738 1 +c1cc2cc(c1)CNc1cc[n+](cc1)CCOCC[n+]1ccc(cc1)NC2 13741 1 +O=c1nc[nH][n+]2c1-c1ccccc1NC2 13751 1 +O=C1CCCc2[nH+][nH]nc21 13759 1 +O=C([N-]S(=O)(=O)Oc1ccccc1)C1CCNCC1 13774 2 +c1ccc(Nc2ncnc3ccc(-c4cccc[nH+]4)cc23)cc1 13796 1 +O=S(C=[PH](c1ccccc1)c1ccccc1)c1ccccc1 13800 1 +O=c1[nH]c2cc(-c3cccc[nH+]3)ccc2c2[nH]ncc12 13805 1 +C=C1O[BH2-]Oc2ccoc(=O)c21 13809 1 +C1CC([n+]2nnn[nH]2)C1 13831 1 +O=S(=O)([N-]c1ccccc1)c1cccc2cccnc12 13836 1 +c1ccc2[nH+]c3ncncc3[nH+]c2c1 13843 2 +c1cc2n([nH+]1)CCN2 13865 1 +C(=Cc1ccc(-c2ccc(Nc3ccccc3)cc2)s1)c1cc[nH+]cc1 13892 1 +O=S(=O)(NN=Cc1cccc[nH+]1)c1cccnc1 13898 1 +[BH-]1=[NH+][BH-]2[NH+]=C3[BH-]=[NH+][BH-]3[NH+]=C12 13899 1 +[N+]=C1c2ccccc2C(=O)c2ccccc21 13901 1 +C1=Cc2sc3ccccc3[n+]2CCCN2C(=CC=Cc3sc4ccccc4[n+]3CCCN3C(=C1)Sc1ccccc13)Sc1ccccc12 13903 1 +c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)nc1 13904 1 +N=C1C2=[NH+]CC[NH+]=C2c2ccccc21 13906 1 +c1ccc2c(Nc3ccncn3)c3ccccc3[nH+]c2c1 13907 1 +O=C1[CH-]C(=O)c2cnccc21 13912 1 +O=C(OCCn1cc[nH+]c1)c1ccccc1 13914 1 +O=C(OCCCCn1cc[nH+]c1)c1ccccc1 13915 1 +c1ccc(OCCCCCCNc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1 13920 1 +O=c1[n-]cnc2sccc12 13923 1 +c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCCCNc1cc[n+](c3ccccc13)C2 13926 1 +c1ccc2c(c1)nc1[nH]ccc[n+]2-1 13931 1 +[N+]=c1ccc2cc3ccc4ccccc4c3oc-2c1 13935 1 +[N+]=C1CN2CCCOC2=N1 13940 1 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+c1ccc2c(c1)c1cc[n+]2CCCCCC[n+]2ccc(c3ccccc32)NCCCCCCN1 14093 2 +O=C1C=S2C=CC=C2C1=O 14113 1 +O=C1C(c2ccc(N3CCOCC3)cc2)=[NH+]c2ccccc21 14120 1 +O=C1[N-]N=Cc2cccc([nH+]2)C=N[N-]C(=O)c2ccccc21 14122 1 +C1=Cc2ccccc2NC1=CC1=CC(=Cc2[nH+]c3ccccc3s2)CCC1 14125 1 +c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCSCCN1 14130 1 +C1=Cc2ccccc2-c2ccccc2C=C1 14131 1 +O=C1c2cc(=O)c3c(cc2-c2cc[n+]4c(c21)COCC4)OC1OCCCC31 14145 1 +c1c[n+](CCCC[n+]2cc[nH]c2)c[nH]1 14146 1 +O=C(OCC12C3OC4CC(O3)C1(OC1CCCC(COC(=O)C3C5CCCC3C5)O1)CC42)c1ccccc1 14148 2 +c1cc(N=Nc2cn[nH]c2)cc[nH+]1 14155 1 +O=C1c2cccc3cccc(c23)C(=O)N1CCCCn1cc[nH+]c1 14178 1 +c1cc2c3c(cccc3c1)-c1[nH+]c3ccccc3[nH+]c1-2 14181 1 +c1ccc(CNc2cccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1 14188 1 +C1=[NH+]C2(CCCCC2)[NH+]=C1 14190 1 +c1cc(NC2CCCCC2)cc[nH+]1 14199 1 +O=C(Cn1cccn1)Nc1cc[nH+]cc1 14212 1 +O=C(Nc1cc[nH+]cc1)C1=CCCn2c1nc1ccccc12 14221 1 +N=C1CCCc2[nH+][nH]nc21 14233 1 +c1cnc2c(c1)Cc1[nH+]n[nH]c1C2 14234 1 +O=C(Cn1cnc2ccccc21)NN=Cc1cc[nH+]cc1 14244 1 diff --git a/results/results.json b/results/results.json index ce66ce9..59db37a 100644 --- a/results/results.json +++ b/results/results.json @@ -1,10 +1,9 @@ { - "Date": "2022-05-11", - "MDAnalysis version": "2.2.0-dev0", - "Accuracy (%)": 99.14444048518952, - "Number of molecules fetched": 2136187, - "Number of molecules processed": 1942004, - "Number of molecules failed": 16615, - "Timing (s)": "NaN", - "Number of threads": 22 -} + "Date": "2023-06-18", + "MDAnalysis version": "2.4.3", + "Accuracy (%)": 99.18862664777755, + "Number of molecules fetched": 2372674, + "Number of molecules processed": 2166327, + "Number of molecules failed": 17577, + "Timing (s)": 259200.0 +} \ No newline at end of file diff --git a/results/scaffold_network.html b/results/scaffold_network.html new file mode 100644 index 0000000..f47ff84 --- /dev/null +++ b/results/scaffold_network.html @@ -0,0 +1,70 @@ + + + + + Scaffold Network + + + + + + + +
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rdkit import Chem, RDLogger -from utils import (ROOT, DATA, N_WORKERS, timestamp, - add_Hs_remove_bo_and_charges, enumerate_reordered_mol, - assign_bond_orders_and_charges, same_molecules) +import time +import warnings +from rdkit import Chem, RDLogger +from tqdm.auto import tqdm +from utils import ( + DATA, + N_WORKERS, + ROOT, + add_Hs_remove_bo_and_charges, + assign_bond_orders_and_charges, + enumerate_reordered_mol, + same_molecules, + timestamp, +) # ignore warnings and errors warnings.filterwarnings("ignore") -RDLogger.DisableLog('rdApp.*') - -# files -in_file = DATA / "chembl_processed_unique.smi.gz" -out_file = DATA / "chembl_failed.smi" -num_entries = int(open(DATA / ".processed_unique_count").read()) -(DATA / ".timestamp").write_text(timestamp) +RDLogger.DisableLog("rdApp.*") -def validate_entry(smi): - ref = Chem.MolFromSmiles(smi) +def validate_inferring(ref: Chem.Mol): stripped_mol = add_Hs_remove_bo_and_charges(ref) for mol in enumerate_reordered_mol(stripped_mol): mol = assign_bond_orders_and_charges(mol) if not mol: - return smi + return False mol = Chem.RemoveHs(mol) valid = same_molecules(mol, ref) if not valid: - return smi - -print("Starting benchmark") -count = 0 -start = time.perf_counter() -with mp.Pool(N_WORKERS) as pool, \ - gzip.open(in_file, "rt") as fi, \ - open(out_file, "w") as fo, \ - tqdm(total=num_entries) as pbar: - - for i, result in enumerate(pool.imap_unordered(validate_entry, fi)): - if result: - fo.write(result) - count += 1 - acc = 100 * (num_entries - count) / num_entries - pbar.set_description(f"Accuracy: {acc:.2f}% | Progress") - pbar.update() - -stop = time.perf_counter() - - -print(f"Wrote '{out_file.relative_to(ROOT)}' with {count:,} failed entries") -acc = 100 * (num_entries - count) / num_entries -print(f"Final accuracy: {acc:.3f}%") -(DATA / ".failed_count").write_text(str(count)) -(DATA / ".timing").write_text(str(stop - start)) + return False + return True + + +def get_failing_smiles(smi): + ref = Chem.MolFromSmiles(smi) + return smi if validate_inferring(ref) is False else None + + +if __name__ == "__main__": + # files + in_file = DATA / "chembl_processed_unique.smi.gz" + out_file = DATA / "chembl_failed.smi" + num_entries = int(open(DATA / ".processed_unique_count").read()) + (DATA / ".timestamp").write_text(timestamp) + print("Starting benchmark") + count = 0 + start = time.perf_counter() + with mp.Pool(N_WORKERS) as pool, gzip.open(in_file, "rt") as fi, open( + out_file, "w", buffering=1 + ) as fo, tqdm(total=num_entries) as pbar: + for i, result in enumerate(pool.imap_unordered(get_failing_smiles, fi)): + if result: + fo.write(result) + count += 1 + acc = 100 * (num_entries - count) / num_entries + pbar.set_description(f"Accuracy: {acc:.2f}% | Progress") + pbar.update() + + stop = time.perf_counter() + + print(f"Wrote '{out_file.relative_to(ROOT)}' with {count:,} failed entries") + acc = 100 * (num_entries - count) / num_entries + print(f"Final accuracy: {acc:.3f}%") + (DATA / ".failed_count").write_text(str(count)) + (DATA / ".timing").write_text(str(stop - start)) diff --git a/scripts/fetch_chembl.sh b/scripts/fetch_chembl.sh index 9597e96..1ba7716 100644 --- a/scripts/fetch_chembl.sh +++ b/scripts/fetch_chembl.sh @@ -1,10 +1,10 @@ #!/bin/bash -echo Fetching ChEMBL 30 +echo Fetching ChEMBL 33 wget -q --show-progress -P data/ ${CHEMBL_SDF} echo Counting the number of entries -count=$(zgrep -c "M END" data/chembl_30.sdf.gz) +count=$(zgrep -c "M END" data/chembl_33.sdf.gz) echo ${count} > data/.fetched_count python -c "print(f'Fetched {${count}:,} molecules')" diff --git a/scripts/process_molecules.py b/scripts/process_molecules.py index a73b04c..3a6ce2c 100644 --- a/scripts/process_molecules.py +++ b/scripts/process_molecules.py @@ -1,14 +1,15 @@ -import os import gzip import multiprocessing as mp -from tqdm.auto import tqdm +import os + from rdkit import Chem, RDLogger from rdkit.Chem.rdChemReactions import ReactionFromSmarts -from utils import ROOT, DATA, N_WORKERS, apply_reaction +from tqdm.auto import tqdm +from utils import DATA, N_WORKERS, ROOT, apply_reaction # ignore warnings and errors -RDLogger.DisableLog('rdApp.*') +RDLogger.DisableLog("rdApp.*") # filters min_heavy_atoms = int(os.getenv("MIN_ATOMS", 2)) @@ -23,20 +24,20 @@ REACTIONS[i] = ReactionFromSmarts(rxn) # files -in_file = DATA / "chembl_30.sdf.gz" +in_file = DATA / "chembl_33.sdf.gz" out_file = DATA / "chembl_processed.smi.gz" num_entries = int(open(DATA / ".fetched_count").read()) # keep properties when pickling molecules Chem.SetDefaultPickleProperties(Chem.PropertyPickleOptions.MolProps) + def prepare_input(mol): if not mol: return name = mol.GetProp("chembl_id") # only keep largest fragment - mol = max(Chem.GetMolFrags(mol, asMols=True), - key=lambda m: m.GetNumHeavyAtoms()) + mol = max(Chem.GetMolFrags(mol, asMols=True), key=lambda m: m.GetNumHeavyAtoms()) # filter by heavy atom count count = mol.GetNumHeavyAtoms() if count > max_heavy_atoms or count < min_heavy_atoms: @@ -46,7 +47,7 @@ def prepare_input(mol): return # sanitize for rxn in REACTIONS: - mol = apply_reaction(rxn, mol) + apply_reaction(rxn, mol) err = Chem.SanitizeMol(mol, catchErrors=True) if err: return @@ -60,13 +61,15 @@ def prepare_input(mol): count = 0 -with mp.Pool(N_WORKERS) as pool, \ - gzip.open(in_file, "r") as fi, \ - gzip.open(out_file, "wt") as fo: - +with mp.Pool(N_WORKERS) as pool, gzip.open(in_file, "r") as fi, gzip.open( + out_file, "wt" +) as fo: suppl = Chem.ForwardSDMolSupplier(fi) - for result in tqdm(pool.imap_unordered(prepare_input, suppl), - total=num_entries, desc="Processing molecules"): + for result in tqdm( + pool.imap_unordered(prepare_input, suppl), + total=num_entries, + desc="Processing molecules", + ): if result: fo.write(result) count += 1 diff --git a/scripts/report.py b/scripts/report.py index efdd53a..0c0d33a 100644 --- a/scripts/report.py +++ b/scripts/report.py @@ -1,72 +1,86 @@ import json import shutil -import pandas as pd + import mols2grid +import pandas as pd from MDAnalysis import __version__ as mda_version -from utils import ROOT, DATA, RESULTS, N_WORKERS +from utils import DATA, RESULTS, ROOT + +def make_report(): + with open(DATA / ".fetched_count") as fi_fetched, open( + DATA / ".processed_unique_count" + ) as fi_processed, open(DATA / ".failed_count") as fi_failed, open( + DATA / ".timestamp" + ) as fi_timestamp, open( + DATA / ".timing" + ) as fi_timing, open( + RESULTS / "results.json", "w" + ) as fo: + n_mols = int(fi_processed.read()) + n_fails = int(fi_failed.read()) + accuracy = 100 * (n_mols - n_fails) / n_mols + results = { + "Date": fi_timestamp.read(), + "MDAnalysis version": mda_version, + "Accuracy (%)": accuracy, + "Number of molecules fetched": int(fi_fetched.read()), + "Number of molecules processed": n_mols, + "Number of molecules failed": n_fails, + "Timing (s)": float(fi_timing.read()), + } + json.dump(results, fo, indent=4) -RESULTS.mkdir(parents=True, exist_ok=True) + # copy failures to results folder + shutil.copy(DATA / "chembl_failed.smi", RESULTS / "failed_molecules.smi") + return accuracy -with open(DATA / ".fetched_count") as fi_fetched, \ - open(DATA / ".processed_unique_count") as fi_processed, \ - open(DATA / ".failed_count") as fi_failed, \ - open(DATA / ".timestamp") as fi_timestamp, \ - open(DATA / ".timing") as fi_timing, \ - open(RESULTS / "results.json", "w") as fo: - n_mols = int(fi_processed.read()) - n_fails = int(fi_failed.read()) - acc = 100 * (n_mols - n_fails) / n_mols - results = { - "Date": fi_timestamp.read(), - "MDAnalysis version": mda_version, - "Accuracy (%)": acc, - "Number of molecules fetched": int(fi_fetched.read()), - "Number of molecules processed": n_mols, - "Number of molecules failed": n_fails, - "Timing (s)": float(fi_timing.read()), - "Number of threads": N_WORKERS, - } - json.dump(results, fo, indent=4) +if __name__ == "__main__": + print("Making reports") + RESULTS.mkdir(parents=True, exist_ok=True) -# copy failures to results folder -shutil.copy(DATA / "chembl_failed.smi", RESULTS / "failed_molecules.smi") + accuracy = make_report() -# generate grid of failed molecules -in_file = DATA / "chembl_failed.smi" -df = pd.read_csv(in_file, sep=" ", names=["SMILES", "ChEMBL id"]) + # generate grid of failed molecules + in_file = DATA / "chembl_failed.smi" + df = pd.read_csv(in_file, sep=" ", names=["SMILES", "ChEMBL id"]) -callback = mols2grid.make_popup_callback( - title="${data['ChEMBL-id']}", - js=""" - var mol = RDKitModule.get_mol(data["SMILES"]); - var svg = mol.get_svg(600, 500); - mol.delete(); - """, - html=""" -

    -

    ${data['SMILES']}

    - """, - style="max-width: 80%;", -) + callback = mols2grid.make_popup_callback( + title="${data['ChEMBL-id']}", + js=""" + var mol = RDKitModule.get_mol(data["SMILES"]); + var svg = mol.get_svg(600, 500); + mol.delete(); + """, + html=""" +
    ${svg}
    +

    ${data['SMILES']}

    + """, + style="max-width: 620px;", + ) -mols2grid.save( - df, output=RESULTS / "failed_molecules.html", - subset=["ChEMBL id", "img"], - tooltip=["SMILES"], tooltip_trigger="hover", - clearBackground=False, - callback=callback, -) + mols2grid.save( + df, + size=(200, 160), + n_rows=5, + n_cols=8, + output=RESULTS / "failed_molecules.html", + subset=["ChEMBL id", "img"], + tooltip=["SMILES"], + tooltip_trigger="hover", + clearBackground=False, + callback=callback, + ) -# generate badge -with open(RESULTS / "badge.json", "w") as f: - badge = { - "schemaVersion": 1, - "label": "accuracy", - "message": f"{acc:.2f}%", - "color": "success" - } - json.dump(badge, f) + # generate badge + with open(RESULTS / "badge.json", "w") as f: + badge = { + "schemaVersion": 1, + "label": "accuracy", + "message": f"{accuracy:.2f}%", + "color": "success", + } + json.dump(badge, f) -print(f"Wrote reports in {RESULTS.relative_to(ROOT)}") + print(f"Wrote reports in {RESULTS.relative_to(ROOT)}") diff --git a/scripts/scaffold_analysis.py b/scripts/scaffold_analysis.py new file mode 100644 index 0000000..076b78f --- /dev/null +++ b/scripts/scaffold_analysis.py @@ -0,0 +1,353 @@ +import lzma +import multiprocessing as mp +import pickle +from dataclasses import asdict, dataclass +from pathlib import Path +from typing import Any, Callable, Optional, Sequence, Type, TypeVar + +import mols2grid +import networkx as nx +import numpy as np +import pandas as pd +import scaffoldgraph as sg +from benchmark import validate_inferring +from bokeh.io import output_file, save +from bokeh.models import ( + Circle, + CustomJSHover, + HoverTool, + Legend, + MultiLine, + NodesAndAdjacentNodes, + NodesAndLinkedEdges, + Range1d, +) +from bokeh.plotting import figure, from_networkx +from bokeh.transform import factor_cmap +from rdkit import Chem +from rdkit.Chem import Draw +from tqdm.auto import tqdm +from utils import N_WORKERS, RESULTS + +bokeh_template = """ +{% block postamble %} + + +{% endblock %}""" + +js_mol_from_smiles = """ +const smiles = value; +const mol = RDKit.get_mol(smiles); +let svg = ""; +if (mol.is_valid()) { + svg = mol.get_svg(%(width)d, %(height)d); +} +mol.delete(); +if (svg == "") { + svg = ''; +} +return svg; +""" + + +@dataclass() +class ScaffoldOptions: + """ + + Parameters + ---------- + ring_cutoff : int + Ignore molecules with more rings than this cutoff to avoid extended + calculation time. + progress : bool + If True display a progress bar to monitor construction progress. + annotate : bool + If True write an annotated murcko scaffold SMILES string to each + molecule edge (molecule --> scaffold). + flatten_isotopes : bool + If True remove specific isotopes when initializing the scaffold. + keep_largest_fragment : bool + If True when encountering molecules containing disconnected fragments + initialize the scaffold from only the largest disconnected fragment. + discharge_and_deradicalize : bool + If True remove charges and radicals when initializing the scaffold. + + """ + + ring_cutoff: int = 10 + progress: bool = True + annotate: bool = True + flatten_isotopes: bool = True + keep_largest_fragment: bool = False + discharge_and_deradicalize: bool = False + + @property + def parameters(self) -> dict: + return asdict(self) + + +ScaffoldNetworkT = TypeVar("ScaffoldNetworkT", bound=sg.core.ScaffoldGraph) + + +@dataclass() +class Network: + kind: Type[ScaffoldNetworkT] + scaffold_options: ScaffoldOptions + scaffold_network: ScaffoldNetworkT = None + img_size: tuple[int, int] = (160, 120) + draw_options: Draw.MolDrawOptions = Draw.MolDrawOptions() + + def _calculate_network(self, mols: Sequence[Chem.Mol]) -> None: + graph = sg.HierS.from_supplier(mols, **self.scaffold_options.parameters) + print( + f"Generated scaffold network from {graph.num_molecule_nodes} molecules " + f"with {graph.num_scaffold_nodes} scaffolds" + ) + self.scaffold_network = graph + + @staticmethod + def _additional_data(smiles) -> tuple[str, dict]: + mol = Chem.MolFromSmiles(smiles) + if mol is None: + print(f"Something wrong with: {smiles}") + return smiles, { + "smiles": smiles, + "heavy_atom_count": 0, + "status": "fail", + } + return smiles, { + "smiles": smiles, + "heavy_atom_count": mol.GetNumHeavyAtoms(), + "status": "pass" if validate_inferring(mol) else "fail", + } + + def add_data(self) -> None: + graph = self.scaffold_network + added = {} + with mp.Pool(N_WORKERS) as pool: + for idx, data in tqdm( + pool.imap_unordered(self._additional_data, graph.get_scaffold_nodes()), + total=graph.num_scaffold_nodes, + desc="Calculating additional data", + ): + added[idx] = data + nx.set_node_attributes(graph, added) + added = { + smiles: { + "mol_count": (count := len(graph.get_molecules_for_scaffold(smiles))), + "weight": count, + } + for smiles in graph.get_scaffold_nodes() + } + nx.set_node_attributes(graph, added) + graph.remove_nodes_from([idx for idx in graph.get_molecule_nodes()]) + + def generate_network( + self, mols: Sequence[Chem.Mol], pkl_file: Path, overwrite: bool = False + ) -> None: + """Generate and save or load scaffold network""" + if not overwrite and pkl_file.exists(): + with lzma.open(pkl_file, "rb") as fh: + graph: ScaffoldNetworkT = pickle.load(fh) + print( + f"Loaded scaffold network with {graph.num_scaffold_nodes} scaffolds" + ) + self.scaffold_network = graph + return graph + + self._calculate_network(mols) + self.add_data() + nx.relabel_nodes( + self.scaffold_network, + {name: idx for idx, name in enumerate(self.scaffold_network.nodes)}, + copy=False, + ) + + with lzma.open(pkl_file, "wb") as fh: + pickle.dump(self.scaffold_network, fh) + + def extract_failures(self, smiles_output: str) -> None: + """Extract failing scaffolds that don't have any parent scaffold failing, i.e. + likely cause of failures""" + graph = net.scaffold_network + failing = [ + idx for idx, data in graph.nodes(data=True) if data["status"] == "fail" + ] + root = set(failing) + for failed_idx in failing: + for _, data in graph.get_parent_scaffolds(failed_idx, data=True): + if data["status"] == "fail": + root.discard(failed_idx) + break + values = {idx: "root" for idx in root} + nx.set_node_attributes(graph, values, "status") + with open(smiles_output, "w") as fh: + fmt_str = "{smiles} {idx} {count}\n" + for idx in root: + data = graph.nodes[idx] + fh.write( + fmt_str.format( + smiles=data["smiles"], idx=idx, count=data["mol_count"] + ) + ) + + def plot( + self, + *, + layout: Callable, + layout_kwargs: dict = {}, + title: str = "Scaffold Network", + filename: Optional[str] = None, + size: tuple[int, int] = (800, 400), + palette: dict[str, str] = { + "pass": "#4393C3", + "fail": "#D6604D", + "root": "#FA9C4A", + }, + size_by: str = "mol_count", + size_bins: Any = "auto", + size_scale: float = 2, + node_alpha: float = 0.6, + edge_alpha: float = 0, + edge_width: float = 0, + ) -> None: + """Interactive bokeh plot of the network""" + + plot = figure( + tools="pan,tap,wheel_zoom,save,reset", + active_scroll="wheel_zoom", + x_axis_location=None, + y_axis_location=None, + title=title, + width=size[0], + height=size[1], + sizing_mode="scale_both", + ) + max_width = f"{self.img_size[0] + 5}px" + hover_tooltip = ( + """
    +
    @smiles{custom}
    +
    + @mol_count + @smiles +
    +
    """ + % max_width + ) + + plot.add_tools( + HoverTool( + tooltips=hover_tooltip, + formatters={ + "@smiles": CustomJSHover( + code=js_mol_from_smiles + % {"width": self.img_size[0], "height": self.img_size[1]} + ) + }, + ) + ) + plot.grid.grid_line_color = None + graph = self.scaffold_network + + # bin data to calculate size of nodes + values = np.array([data[size_by] for _, data in graph.nodes(data=True)]) + # limit benzene size to second biggest node + indices = np.argsort(values) + values[indices[-1]] = values[indices[-2]] + # make bins and assign + _, bins = np.histogram(values, bins=size_bins) + assignments = np.digitize(values, bins, right=True).astype(float) + # adjust sizes + min_node_size = 4 + assignments *= size_scale + assignments += min_node_size + assignments[indices[-1]] += min_node_size # benzene slightly larger + size = {idx: s for idx, s in zip(graph.nodes, assignments)} + nx.set_node_attributes(graph, size, "node_size") + + graph_model = from_networkx(graph, layout, **layout_kwargs) + coords = np.array( + list(graph_model.layout_provider.graph_layout.values()), dtype=np.float32 + ) + x_min, y_min = coords.min(axis=0) + x_max, y_max = coords.max(axis=0) + plot.x_range = Range1d(x_min, x_max) + plot.y_range = Range1d(y_min, y_max) + plot.renderers.append(graph_model) + + cmap = factor_cmap( + "status", palette=tuple(palette.values()), factors=tuple(palette) + ) + + graph_model.node_renderer.glyph = Circle( + size="node_size", fill_color=cmap, line_width=0, fill_alpha=node_alpha + ) + node_interaction_glyph = Circle( + size="node_size", fill_color=cmap, line_width=0, line_color="#000000" + ) + graph_model.node_renderer.selection_glyph = node_interaction_glyph + graph_model.node_renderer.hover_glyph = node_interaction_glyph + + graph_model.edge_renderer.glyph = MultiLine( + line_alpha=edge_alpha, line_width=edge_width + ) + edge_interaction_glyph = MultiLine( + line_alpha=1, line_width=2, line_color="#000000" + ) + graph_model.edge_renderer.selection_glyph = edge_interaction_glyph + graph_model.edge_renderer.hover_glyph = edge_interaction_glyph + + graph_model.selection_policy = NodesAndAdjacentNodes() + graph_model.inspection_policy = NodesAndLinkedEdges() + + legend = Legend( + title="Status", + items=[ + (key, [plot.circle(fill_color=color, line_width=0)]) + for key, color in palette.items() + ], + ) + plot.add_layout(legend) + + output_file(filename=filename, title=title) + save(plot, filename=filename, template=bokeh_template) + + +if __name__ == "__main__": + suppl = Chem.SmilesMolSupplier(str(RESULTS / "failed_molecules.smi")) + scaffold_options = ScaffoldOptions() + # HierS kind to avoid splitting fused rings + net = Network(kind=sg.HierS, scaffold_options=scaffold_options) + net.generate_network(suppl, RESULTS / "scaffold_networkx.pkl.xz", overwrite=False) + net.extract_failures(str(RESULTS / "failed_scaffolds.smi")) + df = pd.read_csv( + str(RESULTS / "failed_scaffolds.smi"), + names=["SMILES", "idx", "mol count"], + sep=" ", + ) + mols2grid.save( + df, + subset=["idx", "img"], + tooltip=["mol count", "SMILES"], + size=(200, 160), + n_rows=5, + n_cols=8, + sort_by="mol count", + transform={"mol count": lambda x: -x}, + output=str(RESULTS / "failed_scaffolds.html"), + clearBackground=False, + ) + print("Generating layout and interactive plot") + net.plot( + filename=str(RESULTS / "scaffold_network.html"), + layout=nx.nx_agraph.graphviz_layout, + layout_kwargs={"prog": "sfdp"}, + size_bins="doane", + ) diff --git a/scripts/utils.py b/scripts/utils.py index 1b6a061..14f94cd 100644 --- a/scripts/utils.py +++ b/scripts/utils.py @@ -1,11 +1,10 @@ import os from datetime import datetime -from pathlib import Path from multiprocessing import cpu_count -from rdkit import Chem -from MDAnalysis.converters.RDKit import (_infer_bo_and_charges, - _standardize_patterns) +from pathlib import Path +from MDAnalysis.converters.RDKit import _infer_bo_and_charges, _standardize_patterns +from rdkit import Chem N_WORKERS = int(os.getenv("N_WORKERS", -1)) if N_WORKERS < 0: @@ -19,27 +18,15 @@ def apply_reaction(rxn, mol): - """Adapted from MDAnalysis.converters.RDKit._run_reaction""" - for _ in range(mol.GetNumAtoms()): + """Applies a unimolecular reaction inplace. Adapted from + ``MDAnalysis.converters.RDKit._apply_reactions``. + """ + mol.UpdatePropertyCache(strict=False) + Chem.Kekulize(mol) + while rxn.RunReactantInPlace(mol): mol.UpdatePropertyCache(strict=False) - Chem.Kekulize(mol) - products = rxn.RunReactants((mol,)) - if products: - # structure: tuple[tuple[mol]] - # length of 1st tuple: number of matches in reactant - # length of 2nd tuple: number of products yielded by the reaction - # if there's no match in reactant, returns an empty tuple - # here we have at least one match, and the reaction used yield - # a single product hence `products[0][0]` - product = products[0][0] - # apply the next reaction to the product - mol = product - # exit the loop if there was nothing to transform - else: - break mol.UpdatePropertyCache(strict=False) Chem.Kekulize(mol) - return mol def add_Hs_remove_bo_and_charges(mol): @@ -82,6 +69,7 @@ def same_molecules(mol, ref): """Checks if 2 molecules are the same, using their resonance structures""" same = mol.HasSubstructMatch(ref) if not same: - same = bool(Chem.ResonanceMolSupplier(mol, maxStructs=50) - .GetSubstructMatch(ref)) + same = bool( + Chem.ResonanceMolSupplier(mol, maxStructs=50).GetSubstructMatch(ref) + ) return same

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