smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N=c1ccccn1C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000252467314 350911993 /nfs/dbraw/zinc/91/19/93/350911993.db2.gz CGFCLQNOPOFDPJ-NXEZZACHSA-N 0 1 249.270 1.103 50 5 BDBAMN CCOC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000039240179 170293421 /nfs/dbraw/zinc/29/34/21/170293421.db2.gz KPDLTBYCZXVKQN-UHFFFAOYSA-N 0 1 211.173 1.477 50 5 BDBAMN Cc1cc(=O)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000001601772 178205053 /nfs/dbraw/zinc/20/50/53/178205053.db2.gz CIZYXFOTWNJIQM-UHFFFAOYSA-N 0 1 219.200 1.795 50 5 BDBAMN O=[N+]([O-])c1ccccc1CN1CCC(O)CC1 ZINC000000240144 344656905 /nfs/dbraw/zinc/65/69/05/344656905.db2.gz WTSNTDKLJQABLL-UHFFFAOYSA-N 0 1 236.271 1.552 50 5 BDBAMN CCN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000000241176 344656960 /nfs/dbraw/zinc/65/69/60/344656960.db2.gz KDFIFYPLKBQDDT-UHFFFAOYSA-N 0 1 239.275 1.325 50 5 BDBAMN CC1(C)CO[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000019881755 167974147 /nfs/dbraw/zinc/97/41/47/167974147.db2.gz ZPNMOPHVOROCRG-JTQLQIEISA-N 0 1 222.244 1.992 50 5 BDBAMN O=[N+]([O-])c1cc2c[nH]nc2c([N+](=O)[O-])c1 ZINC000004170724 372155919 /nfs/dbraw/zinc/15/59/19/372155919.db2.gz MGXWPPPGZMFBAO-UHFFFAOYSA-N 0 1 208.133 1.379 50 5 BDBAMN O=C(NCc1ccccc1)c1n[nH]cc1[N+](=O)[O-] ZINC000000053794 182257201 /nfs/dbraw/zinc/25/72/01/182257201.db2.gz XVBPNQIDODXICI-UHFFFAOYSA-N 0 1 246.226 1.248 50 5 BDBAMN CC(=O)Oc1cc2c[nH]nc2c([N+](=O)[O-])c1 ZINC000016123735 342906465 /nfs/dbraw/zinc/90/64/65/342906465.db2.gz HTXSKDSGGTXTRR-UHFFFAOYSA-N 0 1 221.172 1.396 50 5 BDBAMN O=[N+]([O-])c1ccc(N2CCOCC2)cc1O ZINC000035127973 132337567 /nfs/dbraw/zinc/33/75/67/132337567.db2.gz XXIIDARBNMZFEH-UHFFFAOYSA-N 0 1 224.216 1.137 50 5 BDBAMN CCOC(=O)c1ccc(O)cc1[N+](=O)[O-] ZINC000000345705 170296996 /nfs/dbraw/zinc/29/69/96/170296996.db2.gz GHUFFYRUAHAHQQ-UHFFFAOYSA-N 0 1 211.173 1.477 50 5 BDBAMN O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@H](O)C2)cc1 ZINC000000238635 344651077 /nfs/dbraw/zinc/65/10/77/344651077.db2.gz JZGUMNUJINRTOF-LBPRGKRZSA-N 0 1 236.271 1.552 50 5 BDBAMN O=[N+]([O-])c1ccc(CN2CCC[C@H](O)C2)cc1 ZINC000000238635 344651078 /nfs/dbraw/zinc/65/10/78/344651078.db2.gz JZGUMNUJINRTOF-LBPRGKRZSA-N 0 1 236.271 1.552 50 5 BDBAMN O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@@H](O)C2)cc1 ZINC000000238626 344651419 /nfs/dbraw/zinc/65/14/19/344651419.db2.gz JZGUMNUJINRTOF-GFCCVEGCSA-N 0 1 236.271 1.552 50 5 BDBAMN O=[N+]([O-])c1ccc(CN2CCC[C@@H](O)C2)cc1 ZINC000000238626 344651422 /nfs/dbraw/zinc/65/14/22/344651422.db2.gz JZGUMNUJINRTOF-GFCCVEGCSA-N 0 1 236.271 1.552 50 5 BDBAMN O=[N+]([O-])c1cccc(CN2CCC(O)CC2)c1 ZINC000000240971 344655693 /nfs/dbraw/zinc/65/56/93/344655693.db2.gz JBMXFSRPVGCDJA-UHFFFAOYSA-N 0 1 236.271 1.552 50 5 BDBAMN CCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000294057 344677853 /nfs/dbraw/zinc/67/78/53/344677853.db2.gz LEJUIMZPXQQQPP-UHFFFAOYSA-N 0 1 249.314 1.732 50 5 BDBAMN C[C@H]1CN(C)CCN1Cc1ccccc1[N+](=O)[O-] ZINC000070037390 191003061 /nfs/dbraw/zinc/00/30/61/191003061.db2.gz MGFDLYFQEWFRCE-NSHDSACASA-N 0 1 249.314 1.731 50 5 BDBAMN O=[N+]([O-])c1ccc(N2CCSCC2)cc1O ZINC000020413274 132250743 /nfs/dbraw/zinc/25/07/43/132250743.db2.gz WPHUXQNQLFSVOT-UHFFFAOYSA-N 0 1 240.284 1.854 50 5 BDBAMN CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000041566 173087550 /nfs/dbraw/zinc/08/75/50/173087550.db2.gz TZZWNVPIAQKNTG-UHFFFAOYSA-N 0 1 235.287 1.342 50 5 BDBAMN Cc1ccc(-c2nnc[nH]2)cc1[N+](=O)[O-] ZINC000091695789 178338993 /nfs/dbraw/zinc/33/89/93/178338993.db2.gz YGKOOYJKBBADLL-UHFFFAOYSA-N 0 1 204.189 1.688 50 5 BDBAMN Cc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1 ZINC000032931975 342920519 /nfs/dbraw/zinc/92/05/19/342920519.db2.gz JPZQCAVWBQZOSO-VHSXEESVSA-N 0 1 220.228 1.599 50 5 BDBAMN O=[N+]([O-])c1ccccc1CN1CCC[C@H]1CO ZINC000050114090 383927149 /nfs/dbraw/zinc/92/71/49/383927149.db2.gz VEKCOKWUNDVROA-NSHDSACASA-N 0 1 236.271 1.552 50 5 BDBAMN CC(C)(C)NC(=O)c1cc(O)cc([N+](=O)[O-])c1 ZINC000261494330 384333101 /nfs/dbraw/zinc/33/31/01/384333101.db2.gz VCBXVTBCWASAOA-UHFFFAOYSA-N 0 1 238.243 1.829 50 5 BDBAMN O=[N+]([O-])c1ccc(CN2CC[C@@H](O)C2)cc1 ZINC000061707772 384669847 /nfs/dbraw/zinc/66/98/47/384669847.db2.gz PYCWMKHHQBPRTP-LLVKDONJSA-N 0 1 222.244 1.161 50 5 BDBAMN O=c1cc(-c2cccc([N+](=O)[O-])c2)[nH][nH]1 ZINC000005028120 344905998 /nfs/dbraw/zinc/90/59/98/344905998.db2.gz RLSSLPUZGLOKKF-UHFFFAOYSA-N 0 1 205.173 1.691 50 5 BDBAMN Cc1cc(NOCC(C)(C)O)ncc1[N+](=O)[O-] ZINC000225649335 188010180 /nfs/dbraw/zinc/01/01/80/188010180.db2.gz MXTVBIOOYNPDML-UHFFFAOYSA-N 0 1 241.247 1.413 50 5 BDBAMN Cc1cc(=NOCC(C)(C)O)[nH]cc1[N+](=O)[O-] ZINC000225649335 188010181 /nfs/dbraw/zinc/01/01/81/188010181.db2.gz MXTVBIOOYNPDML-UHFFFAOYSA-N 0 1 241.247 1.413 50 5 BDBAMN Cc1ccnc(N2CC(N(C)C)C2)c1[N+](=O)[O-] ZINC000089701875 388361633 /nfs/dbraw/zinc/36/16/33/388361633.db2.gz URRJAYLHIHOLTN-UHFFFAOYSA-N 0 1 236.275 1.048 50 5 BDBAMN COC(=O)c1cc2c[nH]nc2c([N+](=O)[O-])c1 ZINC000096035889 368338837 /nfs/dbraw/zinc/33/88/37/368338837.db2.gz VVTDUYFVOYHADF-UHFFFAOYSA-N 0 1 221.172 1.258 50 5 BDBAMN Cc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])n1 ZINC000004059590 179161083 /nfs/dbraw/zinc/16/10/83/179161083.db2.gz ICRKHNZBRJUJBU-UHFFFAOYSA-N 0 1 246.230 1.414 50 5 BDBAMN CCCc1[nH]nc(C(=O)N2CCC2)c1[N+](=O)[O-] ZINC000078650774 188136769 /nfs/dbraw/zinc/13/67/69/188136769.db2.gz HWJMPUOUSUKZRK-UHFFFAOYSA-N 0 1 238.247 1.116 50 5 BDBAMN O=[N+]([O-])c1ccccc1CN1CC[C@@H](O)C1 ZINC000061709126 384669749 /nfs/dbraw/zinc/66/97/49/384669749.db2.gz WFKLVBKPSQDSIM-SNVBAGLBSA-N 0 1 222.244 1.161 50 5 BDBAMN O=[N+]([O-])C1Cc2ccccc2C[C@H]1[N+](=O)[O-] ZINC000100717765 384651302 /nfs/dbraw/zinc/65/13/02/384651302.db2.gz NNPGXYAKOPSUAI-NXEZZACHSA-N 0 1 222.200 1.076 50 5 BDBAMN O=C1COc2c1cc(Cl)cc2[N+](=O)[O-] ZINC000307014865 351422723 /nfs/dbraw/zinc/42/27/23/351422723.db2.gz SUHSFHXGJDLERE-UHFFFAOYSA-N 0 1 213.576 1.823 50 5 BDBAMN CCCCCCNC(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000003833130 372074418 /nfs/dbraw/zinc/07/44/18/372074418.db2.gz WKZVLBSWCJQPDX-UHFFFAOYSA-N 0 1 240.263 1.628 50 5 BDBAMN Cc1[nH]nc(-n2nnc3ccccc32)c1[N+](=O)[O-] ZINC000000340591 384080278 /nfs/dbraw/zinc/08/02/78/384080278.db2.gz ZWGCOGRBPKTKCC-UHFFFAOYSA-N 0 1 244.214 1.360 50 5 BDBAMN CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000011638371 384610440 /nfs/dbraw/zinc/61/04/40/384610440.db2.gz YZHZLSGEPAVSHT-UHFFFAOYSA-N 0 1 224.216 1.895 50 5 BDBAMN CCOc1cc(CO)cc([N+](=O)[O-])c1O ZINC000034772843 170523011 /nfs/dbraw/zinc/52/30/11/170523011.db2.gz ZOQLUAXOMCJMKI-UHFFFAOYSA-N 0 1 213.189 1.191 50 5 BDBAMN O=[N+]([O-])c1cc(Cl)cc(C2=NCCN2)c1 ZINC000000611769 348666514 /nfs/dbraw/zinc/66/65/14/348666514.db2.gz FLISSBAZLKRANS-UHFFFAOYSA-N 0 1 225.635 1.598 50 5 BDBAMN Cc1cc([N+](=O)[O-])c(O)c(N)c1[N+](=O)[O-] ZINC000085343019 178270050 /nfs/dbraw/zinc/27/00/50/178270050.db2.gz UCAWFSTVJPYKHE-UHFFFAOYSA-N 0 1 213.149 1.099 50 5 BDBAMN O=[N+]([O-])c1ccc([C@@H]2CNCCO2)cc1 ZINC000036154825 188104229 /nfs/dbraw/zinc/10/42/29/188104229.db2.gz SGUCKOYGKLBSOC-JTQLQIEISA-N 0 1 208.217 1.256 50 5 BDBAMN CC(C)CCNC(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000012284972 388716120 /nfs/dbraw/zinc/71/61/20/388716120.db2.gz RNIHHEIFJLWFDZ-UHFFFAOYSA-N 0 1 226.236 1.094 50 5 BDBAMN CC(C)N=c1ccccn1C(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000252467316 363282555 /nfs/dbraw/zinc/28/25/55/363282555.db2.gz CGFCLQNOPOFDPJ-VHSXEESVSA-N 0 1 249.270 1.103 50 5 BDBAMN CCCNC(=O)c1cc(O)cc([N+](=O)[O-])c1 ZINC000261493838 169250240 /nfs/dbraw/zinc/25/02/40/169250240.db2.gz KFWZGDLLYPSFTI-UHFFFAOYSA-N 0 1 224.216 1.440 50 5 BDBAMN O=[N+]([O-])c1cccnc1N1CC(N2CCCC2)C1 ZINC000585093020 386660162 /nfs/dbraw/zinc/66/01/62/386660162.db2.gz YKMWMBKPSACBNL-UHFFFAOYSA-N 0 1 248.286 1.274 50 5 BDBAMN CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000004990185 173088513 /nfs/dbraw/zinc/08/85/13/173088513.db2.gz QXWROCIDLCOGKL-UHFFFAOYSA-N 0 1 235.287 1.342 50 5 BDBAMN O=[N+]([O-])c1c(O)nc2ccccc2c1O ZINC000008737708 372866157 /nfs/dbraw/zinc/86/61/57/372866157.db2.gz SHZUGBYEPDMAPC-UHFFFAOYSA-N 0 1 206.157 1.142 50 5 BDBAMN CCCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000032796742 169253538 /nfs/dbraw/zinc/25/35/38/169253538.db2.gz MZOOAAJOXXQMKX-UHFFFAOYSA-N 0 1 248.242 1.611 50 5 BDBAMN Cc1ccc2nc3nc4[nH]ncn4nc-3c2c1 ZINC000005730662 342769112 /nfs/dbraw/zinc/76/91/12/342769112.db2.gz RJHLKJWYPPOQKT-UHFFFAOYSA-N 0 1 224.227 1.462 50 5 BDBAMN NNc1ccc(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000011567899 344375669 /nfs/dbraw/zinc/37/56/69/344375669.db2.gz UPZRMKUKTKWQKL-UHFFFAOYSA-N 0 1 231.215 1.337 50 5 BDBAMN O=[N+]([O-])c1cccc(CN2CCC[C@H](O)C2)c1 ZINC000004978198 344873603 /nfs/dbraw/zinc/87/36/03/344873603.db2.gz YHQMWNLGTJXJIL-LBPRGKRZSA-N 0 1 236.271 1.552 50 5 BDBAMN O=[N+]([O-])c1cccnc1N[C@@H]1CCN(C2CC2)C1 ZINC000044411815 345058211 /nfs/dbraw/zinc/05/82/11/345058211.db2.gz FIVDEDNJPBXRPN-SECBINFHSA-N 0 1 248.286 1.638 50 5 BDBAMN 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