smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(Nc2ccc(Br)c3cnccc23)ccc1[O-] ZINC001210397535 1081358267 /nfs/dbraw/zinc/35/82/67/1081358267.db2.gz FCPJGFIXCQUYKE-UHFFFAOYSA-N -1 0 360.167 4.355 20 5 FIBDRM Cc1noc(C2CC2)c1NC(=O)c1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC001266577094 1081599587 /nfs/dbraw/zinc/59/95/87/1081599587.db2.gz WKUSMBUSDZRPBD-UHFFFAOYSA-N -1 0 355.272 4.040 20 5 FIBDRM COc1ccc([C@H](NCc2cc([O-])ccc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000610786229 1083506426 /nfs/dbraw/zinc/50/64/26/1083506426.db2.gz PEOINIKXQMTBIR-OAQYLSRUSA-N -1 0 364.401 4.188 20 5 FIBDRM O=C(Nc1nc(-c2cccc(Cl)c2)ns1)c1ccccc1[N+](=O)[O-] ZINC000065813456 1083538226 /nfs/dbraw/zinc/53/82/26/1083538226.db2.gz OXWFZBAOTBPFKN-UHFFFAOYSA-N -1 0 360.782 4.019 20 5 FIBDRM Cc1cc(C)c(C(=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1 ZINC000471978521 1083728017 /nfs/dbraw/zinc/72/80/17/1083728017.db2.gz KWKQSYATIHVKQK-UHFFFAOYSA-N -1 0 370.405 4.460 20 5 FIBDRM CCC(C)(C)OCc1ccccc1NC(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000478582840 1084967223 /nfs/dbraw/zinc/96/72/23/1084967223.db2.gz HVOVWRLBOHGPDQ-UHFFFAOYSA-N -1 0 358.394 4.258 20 5 FIBDRM C[C@@H](CNC(=O)c1cccc([O-])c1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000536100392 1086911005 /nfs/dbraw/zinc/91/10/05/1086911005.db2.gz VBUVLZDXQFSTRJ-VIFPVBQESA-N -1 0 369.204 4.141 20 5 FIBDRM C[C@H](Oc1ccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)cc1)C(=O)[O-] ZINC000504711462 1087794490 /nfs/dbraw/zinc/79/44/90/1087794490.db2.gz IVYWJGHLIBIZHC-LJLILKBBSA-N -1 0 364.357 4.165 20 5 FIBDRM Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])cc1Oc1ccncc1 ZINC000180766774 1088063820 /nfs/dbraw/zinc/06/38/20/1088063820.db2.gz KGFFSPQULKWIJJ-UHFFFAOYSA-N -1 0 365.345 4.048 20 5 FIBDRM CCSc1cccc([N-]S(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])c1 ZINC000505287824 1088325296 /nfs/dbraw/zinc/32/52/96/1088325296.db2.gz PHMQUJNTDZHEBZ-UHFFFAOYSA-N -1 0 366.464 4.124 20 5 FIBDRM CC(C)(C)OCc1cccc(CNc2ccc([N+](=O)[O-])c(C(=O)[O-])c2)c1 ZINC000584840827 1090936360 /nfs/dbraw/zinc/93/63/60/1090936360.db2.gz HIBZDLBQQQBNIE-UHFFFAOYSA-N -1 0 358.394 4.220 20 5 FIBDRM O=C(Nc1ccccc1Oc1ccccc1)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000432591431 1091969426 /nfs/dbraw/zinc/96/94/26/1091969426.db2.gz HZJOHUVVYLWGER-UHFFFAOYSA-N -1 0 350.330 4.345 20 5 FIBDRM Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000182159926 1091986731 /nfs/dbraw/zinc/98/67/31/1091986731.db2.gz SAHQDYIUZFGJRB-LLVKDONJSA-N -1 0 363.439 4.022 20 5 FIBDRM Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000184892255 1092950318 /nfs/dbraw/zinc/95/03/18/1092950318.db2.gz BFGKDJIKGZUVGV-LLVKDONJSA-N -1 0 363.439 4.022 20 5 FIBDRM CC(C)(CCCc1ccccc1)CNC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000512925755 1093560440 /nfs/dbraw/zinc/56/04/40/1093560440.db2.gz NIWBRSLOSOCFBD-UHFFFAOYSA-N -1 0 356.422 4.079 20 5 FIBDRM COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000436867864 1099378875 /nfs/dbraw/zinc/37/88/75/1099378875.db2.gz FNHJISMZNOYVNU-SFHVURJKSA-N -1 0 370.405 4.067 20 5 FIBDRM COc1ccc([C@H]2CCCCCN2C(=O)c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000436932417 1099445495 /nfs/dbraw/zinc/44/54/95/1099445495.db2.gz BTJUBYVIFINBCV-QGZVFWFLSA-N -1 0 370.405 4.067 20 5 FIBDRM CCN(Cc1ccc2ccccc2c1)C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436953525 1099472357 /nfs/dbraw/zinc/47/23/57/1099472357.db2.gz QIRWWMFUDQAZKT-UHFFFAOYSA-N -1 0 350.374 4.116 20 5 FIBDRM CCC(C)(C)OCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436993038 1099497178 /nfs/dbraw/zinc/49/71/78/1099497178.db2.gz ZWIKWHOUAFROBQ-UHFFFAOYSA-N -1 0 358.394 4.258 20 5 FIBDRM Cc1ccc([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1 ZINC000438793815 1100922809 /nfs/dbraw/zinc/92/28/09/1100922809.db2.gz QMHAPCZDALRHDD-UHFFFAOYSA-N -1 0 361.206 4.011 20 5 FIBDRM O=C([O-])c1ccoc1COc1ccc(/C=C/c2ccc([N+](=O)[O-])cn2)cc1 ZINC000439512215 1101507879 /nfs/dbraw/zinc/50/78/79/1101507879.db2.gz LEDKRRDTCANCSA-DAFODLJHSA-N -1 0 366.329 4.030 20 5 FIBDRM C[C@@H](Oc1cccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)c1)C(=O)[O-] ZINC000476963923 1102978476 /nfs/dbraw/zinc/97/84/76/1102978476.db2.gz SHFAFCKEXBUWBO-MMQHEFTJSA-N -1 0 364.357 4.165 20 5 FIBDRM C[C@@H](Oc1cccc(/C=C\c2ccc3c(cccc3[N+](=O)[O-])n2)c1)C(=O)[O-] ZINC000476963920 1102978696 /nfs/dbraw/zinc/97/86/96/1102978696.db2.gz SHFAFCKEXBUWBO-LJTDUEICSA-N -1 0 364.357 4.165 20 5 FIBDRM Cc1ccc([C@@H](CC(=O)[O-])NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)o1 ZINC000426802111 1102999210 /nfs/dbraw/zinc/99/92/10/1102999210.db2.gz XHMNYEVRZJAJGE-OAHLLOKOSA-N -1 0 370.361 4.062 20 5 FIBDRM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000192715602 1103271439 /nfs/dbraw/zinc/27/14/39/1103271439.db2.gz FOAXPIGVVAHWFN-UHFFFAOYSA-N -1 0 361.206 4.011 20 5 FIBDRM Cc1cc(N2CCCC[C@H]2C)ccc1NC(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000507283899 1103273867 /nfs/dbraw/zinc/27/38/67/1103273867.db2.gz QXYJWAPCZKEYBR-CQSZACIVSA-N -1 0 369.421 4.240 20 5 FIBDRM O=C(Nc1ccc(Oc2cccc(F)c2)cc1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000507774763 1104973899 /nfs/dbraw/zinc/97/38/99/1104973899.db2.gz YPKOOMKAMBKWAJ-UHFFFAOYSA-N -1 0 368.320 4.484 20 5 FIBDRM Cc1ccc([C@@H]2CCC[C@@H]2N(C)C(=O)c2ccc([N+](=O)[O-])c([O-])c2)cc1 ZINC000475652998 1109534065 /nfs/dbraw/zinc/53/40/65/1109534065.db2.gz SDZHLVCMEWUGFK-IRXDYDNUSA-N -1 0 354.406 4.017 20 5 FIBDRM O=[N+]([O-])c1ccccc1-c1ccc(CN=c2[n-]nc(CC3CCCC3)o2)o1 ZINC000538593300 1111203748 /nfs/dbraw/zinc/20/37/48/1111203748.db2.gz GXQKUEJRXWDYQQ-UHFFFAOYSA-N -1 0 368.393 4.005 20 5 FIBDRM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCc2cc(-c3ccccc3)ccc21 ZINC000488688628 1113973235 /nfs/dbraw/zinc/97/32/35/1113973235.db2.gz UBMIGCOVVXDVDB-UHFFFAOYSA-N -1 0 360.369 4.170 20 5 FIBDRM O=C(Nc1cccc(COC2CCCCC2)c1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000489540378 1114130040 /nfs/dbraw/zinc/13/00/40/1114130040.db2.gz PGMYMGAOZJQPDP-UHFFFAOYSA-N -1 0 370.405 4.402 20 5 FIBDRM O=C(C[C@]12CCCC[C@H]1C2(F)F)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000597466194 1115668535 /nfs/dbraw/zinc/66/85/35/1115668535.db2.gz CSOKUCHQHFIETE-BXUZGUMPSA-N -1 0 360.744 4.108 20 5 FIBDRM CC(C)c1ccc2c(c1)[C@H](NC(=O)c1cccc([O-])c1[N+](=O)[O-])CCC2 ZINC000540567827 1118124852 /nfs/dbraw/zinc/12/48/52/1118124852.db2.gz UXXMFTUTEFZGDH-QGZVFWFLSA-N -1 0 354.406 4.231 20 5 FIBDRM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCCCC[C@@H]1/C=C/c1cccs1 ZINC000542182844 1118832336 /nfs/dbraw/zinc/83/23/36/1118832336.db2.gz RYDSKOKZNLZEHM-XVJNWHFHSA-N -1 0 372.446 4.460 20 5 FIBDRM C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000542516395 1120333904 /nfs/dbraw/zinc/33/39/04/1120333904.db2.gz VUDCHFJQRDGQTP-QMMMGPOBSA-N -1 0 371.176 4.013 20 5 FIBDRM O=[N+]([O-])c1c(Cl)nc(C2CC2)nc1[N-][C@H](c1ccccn1)C(F)(F)F ZINC001168478271 1120501782 /nfs/dbraw/zinc/50/17/82/1120501782.db2.gz PDSIHDBHFNBLDP-SNVBAGLBSA-N -1 0 373.722 4.026 20 5 FIBDRM O=C([O-])/C=C\c1ccc(N[C@H]2CCSc3ccccc32)c([N+](=O)[O-])c1 ZINC000917065533 1122058596 /nfs/dbraw/zinc/05/85/96/1122058596.db2.gz ZRBUQMBGFWTZPK-QPBFKRLHSA-N -1 0 356.403 4.342 20 5 FIBDRM O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000326874778 1122205376 /nfs/dbraw/zinc/20/53/76/1122205376.db2.gz ALKMBMAXYBNFNK-UHFFFAOYSA-N -1 0 360.675 4.225 20 5 FIBDRM Cc1cccc(CN(Cc2ccco2)C(=O)c2ccc([N+](=O)[O-])c([O-])c2)c1 ZINC000498895168 1123065081 /nfs/dbraw/zinc/06/50/81/1123065081.db2.gz WBUKFRYDTSCJSX-UHFFFAOYSA-N -1 0 366.373 4.044 20 5 FIBDRM Cc1cc(-c2csc(NC(=O)c3cc([O-])ccc3[N+](=O)[O-])n2)ccc1F ZINC000556916405 1123217284 /nfs/dbraw/zinc/21/72/84/1123217284.db2.gz JJWGFHHJAURDEK-UHFFFAOYSA-N -1 0 373.365 4.124 20 5 FIBDRM CSc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C ZINC000064374837 1123721302 /nfs/dbraw/zinc/72/13/02/1123721302.db2.gz FLDPBUOHDVODDH-UHFFFAOYSA-N -1 0 372.855 4.079 20 5 FIBDRM Cc1noc(-c2ccccc2)c1[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000130853417 1124402532 /nfs/dbraw/zinc/40/25/32/1124402532.db2.gz GUCJGQREAIJJHQ-UHFFFAOYSA-N -1 0 357.753 4.464 20 5 FIBDRM COc1ccc(-c2cc3[n-]c(CCC(C)(C)[N+](=O)[O-])nc(=O)c3s2)cc1 ZINC000291031389 567970081 /nfs/dbraw/zinc/97/00/81/567970081.db2.gz XDGZFESYVFFMQH-UHFFFAOYSA-N -1 0 373.434 4.060 20 5 FIBDRM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000016101139 568129334 /nfs/dbraw/zinc/12/93/34/568129334.db2.gz BEIPYBBFOONACL-UHFFFAOYSA-N -1 0 361.206 4.011 20 5 FIBDRM C[C@@H]1C[C@@H]1[C@H](NC(=O)c1cccc([O-])c1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000568774251 568201187 /nfs/dbraw/zinc/20/11/87/568201187.db2.gz CBINLKUIMYZPII-FUEDEBDSSA-N -1 0 360.797 4.081 20 5 FIBDRM O=C(c1cccc([N+](=O)[O-])c1[O-])N1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]21 ZINC000436677076 568279934 /nfs/dbraw/zinc/27/99/34/568279934.db2.gz AIXOFHBEBVMMJN-KBAYOESNSA-N -1 0 366.417 4.099 20 5 FIBDRM Cc1c(F)ccc(Cl)c1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000476578080 1080072033 /nfs/dbraw/zinc/07/20/33/1080072033.db2.gz SSSIJTMQJSTLSE-UHFFFAOYSA-N -1 0 359.140 4.307 20 5 FIBDRM O=[N+]([O-])c1ccc([O-])cc1CN[C@@H](c1cccc(Cl)c1)c1ccccn1 ZINC000582437719 1084691552 /nfs/dbraw/zinc/69/15/52/1084691552.db2.gz BLBKACXQROVBBG-IBGZPJMESA-N -1 0 369.808 4.228 20 5 FIBDRM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1c[nH]cc1-c1ccc(Cl)s1 ZINC000536211467 1087165941 /nfs/dbraw/zinc/16/59/41/1087165941.db2.gz WAWFPNBJGOTEBS-UHFFFAOYSA-N -1 0 363.782 4.263 20 5 FIBDRM COc1cc(/C=C/c2nc3ccc(C(=O)[O-])cc3s2)ccc1[N+](=O)[O-] ZINC000431549673 1087348564 /nfs/dbraw/zinc/34/85/64/1087348564.db2.gz IIIJANWBZSRGGX-XVNBXDOJSA-N -1 0 356.359 4.082 20 5 FIBDRM CC(C)(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])cc1)C(F)(F)F ZINC000434367377 1088547852 /nfs/dbraw/zinc/54/78/52/1088547852.db2.gz AIZDUAXJBBOWDF-UHFFFAOYSA-N -1 0 368.311 4.393 20 5 FIBDRM O=[N+]([O-])c1ccc([O-])cc1CN1CCc2cc(-c3ccccc3)oc2C1 ZINC001167959176 1089704663 /nfs/dbraw/zinc/70/46/63/1089704663.db2.gz NPWOGSPORKRHLW-UHFFFAOYSA-N -1 0 350.374 4.119 20 5 FIBDRM CS(=O)(=O)c1cc([N+](=O)[O-])c([N-]c2cccc3ccsc32)s1 ZINC000541190491 1090002463 /nfs/dbraw/zinc/00/24/63/1090002463.db2.gz MCFAHHDVCOMZJO-UHFFFAOYSA-N -1 0 354.434 4.018 20 5 FIBDRM O=C(NCC1(Sc2ccccc2)CCCC1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000511729082 1091567968 /nfs/dbraw/zinc/56/79/68/1091567968.db2.gz KKWNASYOKDKGCO-UHFFFAOYSA-N -1 0 372.446 4.135 20 5 FIBDRM Cc1ccc(CN(Cc2ccco2)Cc2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000512275154 1091997853 /nfs/dbraw/zinc/99/78/53/1091997853.db2.gz DIJUYALDUUYVCS-UHFFFAOYSA-N -1 0 358.419 4.466 20 5 FIBDRM O=C(c1ccc(Cl)cc1)C1CCN(Cc2cc([O-])ccc2[N+](=O)[O-])CC1 ZINC000549770647 1092761029 /nfs/dbraw/zinc/76/10/29/1092761029.db2.gz UJKNBULKJRGFLM-UHFFFAOYSA-N -1 0 374.824 4.049 20 5 FIBDRM O=C(Nc1ccc(OC2CCCCC2)cc1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000512977624 1093622739 /nfs/dbraw/zinc/62/27/39/1093622739.db2.gz PBRNHRIRGHNNOV-UHFFFAOYSA-N -1 0 356.378 4.264 20 5 FIBDRM O=C(N[C@H](Cc1ccccc1)c1cccs1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000509867137 1093653599 /nfs/dbraw/zinc/65/35/99/1093653599.db2.gz WIFHZTJSKBFAAK-OAHLLOKOSA-N -1 0 368.414 4.076 20 5 FIBDRM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000047521610 1093954564 /nfs/dbraw/zinc/95/45/64/1093954564.db2.gz VIQHKFSOIAYGNR-UHFFFAOYSA-N -1 0 354.815 4.172 20 5 FIBDRM O=[N+]([O-])c1ccc([O-])cc1CSc1ncnc2sc3c(c21)CCC3 ZINC000436472974 1099048349 /nfs/dbraw/zinc/04/83/49/1099048349.db2.gz CSEVWFZBFTWROE-UHFFFAOYSA-N -1 0 359.432 4.086 20 5 FIBDRM O=C(c1cccc([N+](=O)[O-])c1[O-])N(CCc1ccc(Cl)cc1)CC1CC1 ZINC000436783032 1099313923 /nfs/dbraw/zinc/31/39/23/1099313923.db2.gz KQEGVFXAOLNJMG-UHFFFAOYSA-N -1 0 374.824 4.049 20 5 FIBDRM CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000436920222 1099435307 /nfs/dbraw/zinc/43/53/07/1099435307.db2.gz FWMANYGMNHEKNX-NVXWUHKLSA-N -1 0 354.406 4.099 20 5 FIBDRM C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000436934912 1099447641 /nfs/dbraw/zinc/44/76/41/1099447641.db2.gz NKTDWZBDLHRYBC-SECBINFHSA-N -1 0 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O=C(Nc1ccccc1CCC(F)(F)F)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000477370349 1082824408 /nfs/dbraw/zinc/82/44/08/1082824408.db2.gz BOWORYYQQPDSAQ-UHFFFAOYSA-N -1 0 354.284 4.048 20 5 FIBDRM Cc1c(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cccc1C(=O)[O-] ZINC000582307788 1084853239 /nfs/dbraw/zinc/85/32/39/1084853239.db2.gz CEYAGBJVXBBHIF-UHFFFAOYSA-N -1 0 352.346 4.474 20 5 FIBDRM O=[N+]([O-])c1ccc([O-])cc1CSc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000436476253 1086223933 /nfs/dbraw/zinc/22/39/33/1086223933.db2.gz SHTLTABXWJQBER-UHFFFAOYSA-N -1 0 368.418 4.051 20 5 FIBDRM C[C@H](Oc1ccc(/C=C\c2nc3cc([N+](=O)[O-])ccc3s2)cc1)C(=O)[O-] ZINC000504712235 1087794994 /nfs/dbraw/zinc/79/49/94/1087794994.db2.gz NSEDJHLUTZRPOJ-NJHLSQGMSA-N -1 0 370.386 4.227 20 5 FIBDRM CS(=O)(=O)c1cc([N+](=O)[O-])c([N-]c2csc3ccccc23)s1 ZINC000541187735 1090019741 /nfs/dbraw/zinc/01/97/41/1090019741.db2.gz VUZSLIYSRQMYSH-UHFFFAOYSA-N -1 0 354.434 4.018 20 5 FIBDRM O=C([O-])C/C(=C/c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccccc2o1 ZINC000541258719 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KALZBMMMHLMTCC-UHFFFAOYSA-N -1 0 374.390 4.019 20 5 FIBDRM CCN(Cc1ccc2ccccc2c1)C(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000499076364 1123207648 /nfs/dbraw/zinc/20/76/48/1123207648.db2.gz PTSLZTTUGKYTTM-UHFFFAOYSA-N -1 0 350.374 4.116 20 5 FIBDRM O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000436635679 568200113 /nfs/dbraw/zinc/20/01/13/568200113.db2.gz QNKITLXYKJVOLD-UHFFFAOYSA-N -1 0 374.356 4.096 20 5 FIBDRM C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436673396 568260509 /nfs/dbraw/zinc/26/05/09/568260509.db2.gz JYXSTWYGCAHJJH-SECBINFHSA-N -1 0 369.204 4.440 20 5 FIBDRM Cc1ccc(-c2cncc(F)c2)cc1NC(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000436672323 568265569 /nfs/dbraw/zinc/26/55/69/568265569.db2.gz BTTHMGJZAKACNO-UHFFFAOYSA-N -1 0 367.336 4.062 20 5 FIBDRM Cc1sc(NC(=O)c2cccc(F)c2[O-])nc1-c1cccc([N+](=O)[O-])c1 ZINC001125316371 1080645515 /nfs/dbraw/zinc/64/55/15/1080645515.db2.gz PDPGMBFWGHWCKI-UHFFFAOYSA-N -1 0 373.365 4.124 20 5 FIBDRM C[C@@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1[O-] ZINC000536209539 1081793301 /nfs/dbraw/zinc/79/33/01/1081793301.db2.gz YZFUBJZCYVTKOE-MRVPVSSYSA-N -1 0 371.176 4.013 20 5 FIBDRM C[C@@H](CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000548190396 1082694466 /nfs/dbraw/zinc/69/44/66/1082694466.db2.gz SREXLEHQEYDUFV-JTQLQIEISA-N -1 0 368.311 4.452 20 5 FIBDRM Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Cl ZINC000515618592 1083579061 /nfs/dbraw/zinc/57/90/61/1083579061.db2.gz VJPPJFNGUXWJPB-UHFFFAOYSA-N -1 0 361.206 4.011 20 5 FIBDRM CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000431661235 1083925811 /nfs/dbraw/zinc/92/58/11/1083925811.db2.gz ZPBKSRGBNHEKAN-UHFFFAOYSA-N -1 0 360.391 4.046 20 5 FIBDRM CN(Cc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000013180570 1083932795 /nfs/dbraw/zinc/93/27/95/1083932795.db2.gz BLIFUVPLTVMHHK-UHFFFAOYSA-N -1 0 355.177 4.236 20 5 FIBDRM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)[C@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000548518832 1084012197 /nfs/dbraw/zinc/01/21/97/1084012197.db2.gz VNODERHNVXDPNZ-QWRGUYRKSA-N -1 0 367.188 4.349 20 5 FIBDRM Cc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000161572273 1084129612 /nfs/dbraw/zinc/12/96/12/1084129612.db2.gz UXCCNXPKACWRCJ-UHFFFAOYSA-N -1 0 374.340 4.031 20 5 FIBDRM Cc1cc(C2(C(=O)[O-])CCCCC2)ccc1-c1cc([N+](=O)[O-])ccc1CO ZINC000580096000 1084360223 /nfs/dbraw/zinc/36/02/23/1084360223.db2.gz OWMQVVGLLNWPEG-UHFFFAOYSA-N -1 0 369.417 4.349 20 5 FIBDRM O=[N+]([O-])c1ccc([O-])cc1CN[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000580218667 1084388019 /nfs/dbraw/zinc/38/80/19/1084388019.db2.gz RXLBBFQEKFGWTA-FQEVSTJZSA-N -1 0 352.365 4.319 20 5 FIBDRM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCCC[C@H]1c1cc2ccccc2[nH]1 ZINC000158627412 1085239111 /nfs/dbraw/zinc/23/91/11/1085239111.db2.gz WLHZLZHQIDFIFK-KRWDZBQOSA-N -1 0 365.389 4.149 20 5 FIBDRM C[C@H](Sc1n[n-]c(=NCc2ccccc2)s1)c1ccccc1[N+](=O)[O-] ZINC000463044073 1087768305 /nfs/dbraw/zinc/76/83/05/1087768305.db2.gz QBNKYELYQQPUFC-LBPRGKRZSA-N -1 0 372.475 4.334 20 5 FIBDRM C[C@H](Oc1ccc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)cc1)C(=O)[O-] ZINC000504739654 1087810865 /nfs/dbraw/zinc/81/08/65/1087810865.db2.gz DEDKXICMWVWZLK-QGOGUYACSA-N -1 0 364.357 4.165 20 5 FIBDRM C[C@@H](NC(=O)c1cc([O-])ccc1[N+](=O)[O-])c1cc(F)c(Cl)cc1Cl ZINC000505133233 1088172162 /nfs/dbraw/zinc/17/21/62/1088172162.db2.gz BBVWSNCYLUHQKE-SSDOTTSWSA-N -1 0 373.167 4.237 20 5 FIBDRM CCOc1ccc([C@@H](C)Nc2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000013461890 1088946031 /nfs/dbraw/zinc/94/60/31/1088946031.db2.gz JQIIXNVYYMBKEY-HQIZRNBFSA-N -1 0 356.378 4.264 20 5 FIBDRM Cc1ccc(C(=O)C2CCN(Cc3cc([O-])ccc3[N+](=O)[O-])CC2)c(C)c1 ZINC000549345140 1089858084 /nfs/dbraw/zinc/85/80/84/1089858084.db2.gz UICWOHBHEVQMAU-UHFFFAOYSA-N -1 0 368.433 4.012 20 5 FIBDRM COc1ccc([C@H]2CCCCCN2C(=O)c2cc([O-])cc([N+](=O)[O-])c2)cc1 ZINC000432585207 1091966384 /nfs/dbraw/zinc/96/63/84/1091966384.db2.gz CDCXQLDCYPAQIX-LJQANCHMSA-N -1 0 370.405 4.067 20 5 FIBDRM O=C([O-])COc1cccc(NC(=O)c2cc3ccccc3c3cccnc23)c1 ZINC000190914631 1092293700 /nfs/dbraw/zinc/29/37/00/1092293700.db2.gz JEFQBCWNQOGQFX-UHFFFAOYSA-N -1 0 372.380 4.104 20 5 FIBDRM O=C(Nc1ccc(COC2CCCC2)cc1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000164727794 1093026383 /nfs/dbraw/zinc/02/63/83/1093026383.db2.gz OHPOAQFCJCXAQJ-UHFFFAOYSA-N -1 0 356.378 4.012 20 5 FIBDRM CSc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000522360782 1093407245 /nfs/dbraw/zinc/40/72/45/1093407245.db2.gz RTNCRJUFXZLYSC-UHFFFAOYSA-N -1 0 372.855 4.079 20 5 FIBDRM CC(C)(C(=O)Nc1cc(F)cc(Cl)c1[O-])c1ccc([N+](=O)[O-])cc1F ZINC000474440869 1093787135 /nfs/dbraw/zinc/78/71/35/1093787135.db2.gz VUCSVLWUBLTGKM-UHFFFAOYSA-N -1 0 370.739 4.148 20 5 FIBDRM O=C(Nc1c([O-])c(Cl)cc(Cl)c1Cl)c1ccc([N+](=O)[O-])o1 ZINC000182976335 1094240487 /nfs/dbraw/zinc/24/04/87/1094240487.db2.gz PSZFJXBZCHKGBP-UHFFFAOYSA-N -1 0 351.529 4.106 20 5 FIBDRM Cc1c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000485389974 1094522836 /nfs/dbraw/zinc/52/28/36/1094522836.db2.gz LRSRYWXSGPQRMA-UHFFFAOYSA-N -1 0 361.206 4.011 20 5 FIBDRM C[C@@H](c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000436739492 1099260015 /nfs/dbraw/zinc/26/00/15/1099260015.db2.gz NYLRVSMMZCGTAT-VIFPVBQESA-N -1 0 369.204 4.440 20 5 FIBDRM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCCCC[C@H]1/C=C\c1cccs1 ZINC000436809006 1099335814 /nfs/dbraw/zinc/33/58/14/1099335814.db2.gz NRJREOZXJGGKOQ-LEJCZOIISA-N -1 0 372.446 4.460 20 5 FIBDRM Cc1ccc(-c2ccc(C)c(NC(=O)c3ccc([O-])c([N+](=O)[O-])c3)c2)o1 ZINC000436892753 1099410707 /nfs/dbraw/zinc/41/07/07/1099410707.db2.gz MVMARGHJOWCXIH-UHFFFAOYSA-N -1 0 352.346 4.430 20 5 FIBDRM COc1ccc(N(CCC(C)C)C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000436907279 1099414059 /nfs/dbraw/zinc/41/40/59/1099414059.db2.gz FRIXCLGEPOXNTI-UHFFFAOYSA-N -1 0 358.394 4.002 20 5 FIBDRM COc1ccc(N(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000436911784 1099420191 /nfs/dbraw/zinc/42/01/91/1099420191.db2.gz QZCFBIAKFONODL-UHFFFAOYSA-N -1 0 358.394 4.002 20 5 FIBDRM C[C@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000436948197 1099458611 /nfs/dbraw/zinc/45/86/11/1099458611.db2.gz IZGQDUAOLKQCTQ-SNVBAGLBSA-N -1 0 368.311 4.152 20 5 FIBDRM O=C(c1ccc([N+](=O)[O-])cc1[O-])N(CCc1ccccc1)c1ccccc1 ZINC000436960526 1099460906 /nfs/dbraw/zinc/46/09/06/1099460906.db2.gz QYDFDBDNZTXGTG-UHFFFAOYSA-N -1 0 362.385 4.190 20 5 FIBDRM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCc2cc(-c3ccccc3)ccc21 ZINC000436966751 1099464453 /nfs/dbraw/zinc/46/44/53/1099464453.db2.gz NCJWWFARCUMOLL-UHFFFAOYSA-N -1 0 360.369 4.170 20 5 FIBDRM Cc1cccc(CN(Cc2ccco2)C(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000436951882 1099470134 /nfs/dbraw/zinc/47/01/34/1099470134.db2.gz SWMCRHPKEPDTSI-UHFFFAOYSA-N -1 0 366.373 4.044 20 5 FIBDRM C[C@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436957531 1099475945 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SCJGCAOVUQCIIV-OVWKYPIYSA-N -1 0 360.797 4.081 20 5 FIBDRM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000476264694 1102077965 /nfs/dbraw/zinc/07/79/65/1102077965.db2.gz UAPFECFKZZHMIH-UHFFFAOYSA-N -1 0 368.842 4.481 20 5 FIBDRM O=C([O-])[C@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccsc1 ZINC000426784165 1102984734 /nfs/dbraw/zinc/98/47/34/1102984734.db2.gz PQPBEFJWGYAJCK-MRXNPFEDSA-N -1 0 374.443 4.300 20 5 FIBDRM O=C([O-])[C@H](NCc1ccc(-c2ccccc2[N+](=O)[O-])s1)c1cccs1 ZINC000426820107 1103015162 /nfs/dbraw/zinc/01/51/62/1103015162.db2.gz XYISIBJZQOQATR-MRXNPFEDSA-N -1 0 374.443 4.300 20 5 FIBDRM CCC[C@@H](C)C[C@@H]([NH2+]Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)[O-] ZINC000426823617 1103021233 /nfs/dbraw/zinc/02/12/33/1103021233.db2.gz JSAKCECBGAGUKY-CXAGYDPISA-N -1 0 360.410 4.224 20 5 FIBDRM Cc1ccc([C@@H]2CCC[C@@H]2N(C)C(=O)c2cc([O-])cc([N+](=O)[O-])c2)cc1 ZINC000507280119 1103272995 /nfs/dbraw/zinc/27/29/95/1103272995.db2.gz LFCPMQDBVMLQCT-OALUTQOASA-N -1 0 354.406 4.017 20 5 FIBDRM O=C(Nc1cccc(CCC(F)(F)F)c1)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000507307787 1103282847 /nfs/dbraw/zinc/28/28/47/1103282847.db2.gz ZOXRIJVCTQUILU-UHFFFAOYSA-N -1 0 354.284 4.048 20 5 FIBDRM O=C(c1cc([O-])cc([N+](=O)[O-])c1)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 ZINC000428048052 1105355910 /nfs/dbraw/zinc/35/59/10/1105355910.db2.gz KPIFQTPRQWZMPW-LJQANCHMSA-N -1 0 365.389 4.149 20 5 FIBDRM O=C(N[C@@H]1CC[C@H](c2cccc(Cl)c2)C1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000457051924 1108038636 /nfs/dbraw/zinc/03/86/36/1108038636.db2.gz APSCFGXGWOJLTN-GXTWGEPZSA-N -1 0 360.797 4.020 20 5 FIBDRM C[C@H](NC(=O)c1cccc([O-])c1[N+](=O)[O-])c1cccc(Cl)c1Cl ZINC000538328940 1111095436 /nfs/dbraw/zinc/09/54/36/1111095436.db2.gz GZZRXPXPCPFCBR-QMMMGPOBSA-N -1 0 355.177 4.098 20 5 FIBDRM O=C(c1cc([O-])cc([N+](=O)[O-])c1)N1CCCCC[C@H]1/C=C\c1cccs1 ZINC000478217524 1111717912 /nfs/dbraw/zinc/71/79/12/1111717912.db2.gz FDEDOFACLXFPQL-LZNQSLFOSA-N -1 0 372.446 4.460 20 5 FIBDRM 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