smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408910045 560653099 /nfs/dbraw/zinc/65/30/99/560653099.db2.gz IVTYDKYFRYRTMQ-NTUHNPAUSA-N -1 1 408.310 3.657 40 10 HHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409215705 560696971 /nfs/dbraw/zinc/69/69/71/560696971.db2.gz ACQNUMPNWSXRLP-RIYZIHGNSA-N -1 1 403.441 3.670 40 10 HHCBMM CC(C)(C)c1ccccc1OC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000041078209 519059963 /nfs/dbraw/zinc/05/99/63/519059963.db2.gz GHEUCNAZVZBZRR-UHFFFAOYSA-N -1 1 424.482 3.673 40 10 HHCBMM Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C(=O)NC2=S)c1 ZINC000015012991 558700980 /nfs/dbraw/zinc/70/09/80/558700980.db2.gz BWWGBSWDKXRQKR-GPLLRDDGSA-N -1 1 410.451 3.519 40 10 HHCBMM Cc1cc(C)cc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408891249 560650230 /nfs/dbraw/zinc/65/02/30/560650230.db2.gz NLBHXQOJSVVLRW-UHFFFAOYSA-N -1 1 416.502 3.950 40 10 HHCBMM CN1C(=O)/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)[N-]C1=S ZINC000408910052 560653091 /nfs/dbraw/zinc/65/30/91/560653091.db2.gz IXFQXETVGAGHHV-CPNJWEJPSA-N -1 1 402.475 3.675 40 10 HHCBMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000041077961 525690112 /nfs/dbraw/zinc/69/01/12/525690112.db2.gz IUPMZANIPKYDRW-UHFFFAOYSA-N -1 1 409.898 3.566 40 10 HHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cl)Nc1ccccc1 ZINC000408529438 557295167 /nfs/dbraw/zinc/29/51/67/557295167.db2.gz HZMYUGBNEBUFQP-DHDCSXOGSA-N -1 1 404.900 3.846 40 10 HHCBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1)N1CCCCCC1 ZINC000408597960 557508148 /nfs/dbraw/zinc/50/81/48/557508148.db2.gz WZTDDDCUHVQWBY-UHFFFAOYSA-N -1 1 417.487 3.624 40 10 HHCBMM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)o1 ZINC000009259592 557832906 /nfs/dbraw/zinc/83/29/06/557832906.db2.gz HYSUWEHSSGNRER-PDGQHHTCSA-N -1 1 422.437 3.748 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(OCc2cccc(Cl)c2)ccc2ccccc21 ZINC000408867669 560648566 /nfs/dbraw/zinc/64/85/66/560648566.db2.gz JMLZNBPQMIYTIK-UHFFFAOYSA-N -1 1 422.893 3.987 40 10 HHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1nc(Cl)ncc1F ZINC000409338318 560712518 /nfs/dbraw/zinc/71/25/18/560712518.db2.gz HRUPAKMSNMDPPP-SDQBBNPISA-N -1 1 411.867 3.949 40 10 HHCBMM CCOC(=O)[C@H](C)n1c(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21 ZINC000107745814 569361075 /nfs/dbraw/zinc/36/10/75/569361075.db2.gz UYXWADBDGLJQJG-IEOAWGNMSA-N -1 1 417.465 3.535 40 10 HHCBMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NCc3ccc(N(C)C)cc3)c2)c1 ZINC000008170910 557774477 /nfs/dbraw/zinc/77/44/77/557774477.db2.gz YYJXXGYEJOSCLQ-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM Cc1cccc(OCCOCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000004614498 558858470 /nfs/dbraw/zinc/85/84/70/558858470.db2.gz JMCJGKLISCBWCW-RGEXLXHISA-N -1 1 415.536 3.958 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc32)c(Cl)c1 ZINC000408885185 560649881 /nfs/dbraw/zinc/64/98/81/560649881.db2.gz YFHYFVSDGRIRKV-UHFFFAOYSA-N -1 1 422.893 3.987 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1 ZINC000409044892 560669358 /nfs/dbraw/zinc/66/93/58/560669358.db2.gz DDEZTJCIYNBGHO-UHFFFAOYSA-N -1 1 421.305 3.795 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(Cl)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000409045469 560669396 /nfs/dbraw/zinc/66/93/96/560669396.db2.gz YRNPKGOUDVIBGK-UHFFFAOYSA-N -1 1 421.305 3.795 40 10 HHCBMM CCCCOC(=O)c1ccc(-n2c(C)cc([C@@H]3NC[C@@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978081 560660828 /nfs/dbraw/zinc/66/08/28/560660828.db2.gz KMTWRAGICSCSJW-RBUKOAKNSA-N -1 1 402.516 3.839 40 10 HHCBMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)C(C)C ZINC000225245877 568625589 /nfs/dbraw/zinc/62/55/89/568625589.db2.gz LDPABGACHVJGRK-UHFFFAOYSA-N -1 1 408.501 3.533 40 10 HHCBMM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1 ZINC000408621047 557546063 /nfs/dbraw/zinc/54/60/63/557546063.db2.gz KVUMNBJMDZDWSH-UHFFFAOYSA-N -1 1 410.451 3.777 40 10 HHCBMM Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])c(O)c1 ZINC000016160738 558774248 /nfs/dbraw/zinc/77/42/48/558774248.db2.gz KSVMPPNIYYBYOY-DHDCSXOGSA-N -1 1 416.231 3.571 40 10 HHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(OC)cc1 ZINC000408889586 560650167 /nfs/dbraw/zinc/65/01/67/560650167.db2.gz FROOIHSVPDNABP-BOPFTXTBSA-N -1 1 415.492 3.802 40 10 HHCBMM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137535298 560853715 /nfs/dbraw/zinc/85/37/15/560853715.db2.gz DGHHDANZEPTKRU-RJGXRXQPSA-N -1 1 413.477 3.804 40 10 HHCBMM Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000224088254 568569339 /nfs/dbraw/zinc/56/93/39/568569339.db2.gz VIPJRLHBZCGAJN-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM Cc1ccc2ccccc2c1COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000408873150 560649072 /nfs/dbraw/zinc/64/90/72/560649072.db2.gz NQAFARKPRACYHD-UHFFFAOYSA-N -1 1 402.475 3.642 40 10 HHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1cc(C)cc(C)c1 ZINC000408878228 560649663 /nfs/dbraw/zinc/64/96/63/560649663.db2.gz YNFYIJSHQVRLJT-UHFFFAOYSA-N -1 1 412.873 3.696 40 10 HHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1cc(C)cc(C)c1 ZINC000408878228 560649666 /nfs/dbraw/zinc/64/96/66/560649666.db2.gz YNFYIJSHQVRLJT-UHFFFAOYSA-N -1 1 412.873 3.696 40 10 HHCBMM O=C(Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000409328971 560709915 /nfs/dbraw/zinc/70/99/15/560709915.db2.gz BGOJQRVBESNBDI-RQZCQDPDSA-N -1 1 411.483 3.908 40 10 HHCBMM COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823168 568699866 /nfs/dbraw/zinc/69/98/66/568699866.db2.gz HFIUXBUTDNLWHV-UHFFFAOYSA-N -1 1 402.859 3.682 40 10 HHCBMM COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823168 568699871 /nfs/dbraw/zinc/69/98/71/568699871.db2.gz HFIUXBUTDNLWHV-UHFFFAOYSA-N -1 1 402.859 3.682 40 10 HHCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823168 568699873 /nfs/dbraw/zinc/69/98/73/568699873.db2.gz HFIUXBUTDNLWHV-UHFFFAOYSA-N -1 1 402.859 3.682 40 10 HHCBMM Cc1cc(C)cc(Cc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408865523 560648359 /nfs/dbraw/zinc/64/83/59/560648359.db2.gz BAPKTMQXIUCQMP-UHFFFAOYSA-N -1 1 400.503 3.962 40 10 HHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C(=O)[N-]C1=S ZINC000006517614 560744008 /nfs/dbraw/zinc/74/40/08/560744008.db2.gz UCCFAWQTQDVUMO-DEDYPNTBSA-N -1 1 403.507 3.894 40 10 HHCBMM C#CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000033768009 569360529 /nfs/dbraw/zinc/36/05/29/569360529.db2.gz VHFDLDUQVBRQTH-KQWNVCNZSA-N -1 1 411.461 3.568 40 10 HHCBMM Cc1ccc(OCCOCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000004549354 558673092 /nfs/dbraw/zinc/67/30/92/558673092.db2.gz SFXBXFURSYMUQM-RGEXLXHISA-N -1 1 415.536 3.958 40 10 HHCBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)cc1 ZINC000113936301 559182242 /nfs/dbraw/zinc/18/22/42/559182242.db2.gz BTXIICURYIQSTR-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000408872781 560649065 /nfs/dbraw/zinc/64/90/65/560649065.db2.gz ISDDKYWIYGXFPD-UHFFFAOYSA-N -1 1 402.475 3.642 40 10 HHCBMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000224076335 568568672 /nfs/dbraw/zinc/56/86/72/568568672.db2.gz FIODMYWDZYFURH-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM CCOc1ccc(NC(=O)COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000039794068 558686651 /nfs/dbraw/zinc/68/66/51/558686651.db2.gz NWUAZSKPAOCMHV-BOPFTXTBSA-N -1 1 414.508 3.592 40 10 HHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1ccc(Cl)cc1 ZINC000015055965 560852330 /nfs/dbraw/zinc/85/23/30/560852330.db2.gz ABHYYBZJJKLZTG-DHDCSXOGSA-N -1 1 404.900 3.846 40 10 HHCBMM CC[C@H](C)c1ccccc1OC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000041078208 522045570 /nfs/dbraw/zinc/04/55/70/522045570.db2.gz BIFBVZCYEBTHFL-ZDUSSCGKSA-N -1 1 424.482 3.889 40 10 HHCBMM O=C([O-])c1cc(Cl)ccc1-c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)o1 ZINC000004604712 557571572 /nfs/dbraw/zinc/57/15/72/557571572.db2.gz MYLHPCDQOTUIBW-BOPFTXTBSA-N -1 1 408.797 3.760 40 10 HHCBMM CCCCOC(=O)c1ccc(-n2c(C)cc([C@H]3NC[C@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978077 560660820 /nfs/dbraw/zinc/66/08/20/560660820.db2.gz KMTWRAGICSCSJW-MOPGFXCFSA-N -1 1 402.516 3.839 40 10 HHCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000058823237 568699791 /nfs/dbraw/zinc/69/97/91/568699791.db2.gz YTXJQNUUHZXOBU-UHFFFAOYSA-N -1 1 404.781 3.656 40 10 HHCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000058823237 568699794 /nfs/dbraw/zinc/69/97/94/568699794.db2.gz YTXJQNUUHZXOBU-UHFFFAOYSA-N -1 1 404.781 3.656 40 10 HHCBMM Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)NC2=S)c1 ZINC000015012993 558701073 /nfs/dbraw/zinc/70/10/73/558701073.db2.gz BWWGBSWDKXRQKR-MFVBVHDHSA-N -1 1 410.451 3.519 40 10 HHCBMM Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000016160714 558774328 /nfs/dbraw/zinc/77/43/28/558774328.db2.gz HAFNQMAKUFCAFX-JYRVWZFOSA-N -1 1 417.765 3.581 40 10 HHCBMM CCCCOC(=O)c1ccc(-n2c(C)cc([C@@H]3NC[C@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978084 560660831 /nfs/dbraw/zinc/66/08/31/560660831.db2.gz KMTWRAGICSCSJW-RTBURBONSA-N -1 1 402.516 3.839 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)cc1 ZINC000409049192 560669836 /nfs/dbraw/zinc/66/98/36/560669836.db2.gz VMZRLVNTYULCJE-UHFFFAOYSA-N -1 1 405.237 3.630 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)cc1 ZINC000409049192 560669838 /nfs/dbraw/zinc/66/98/38/560669838.db2.gz VMZRLVNTYULCJE-UHFFFAOYSA-N -1 1 405.237 3.630 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000000656824 560725044 /nfs/dbraw/zinc/72/50/44/560725044.db2.gz NZQZWFOBIRVBJQ-UHFFFAOYSA-N -1 1 422.893 3.987 40 10 HHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000014903971 560851113 /nfs/dbraw/zinc/85/11/13/560851113.db2.gz NFZBNYRZGNDDPZ-YVLHZVERSA-N -1 1 414.508 3.510 40 10 HHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823137 568699848 /nfs/dbraw/zinc/69/98/48/568699848.db2.gz XTJPXJSZOHGZTQ-UHFFFAOYSA-N -1 1 400.818 3.907 40 10 HHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823137 568699852 /nfs/dbraw/zinc/69/98/52/568699852.db2.gz XTJPXJSZOHGZTQ-UHFFFAOYSA-N -1 1 400.818 3.907 40 10 HHCBMM CCOC(=O)[C@@H](C)n1c(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21 ZINC000107745805 569361119 /nfs/dbraw/zinc/36/11/19/569361119.db2.gz UYXWADBDGLJQJG-ZHTGWBIJSA-N -1 1 417.465 3.535 40 10 HHCBMM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[N-]C1=S ZINC000408915534 560654162 /nfs/dbraw/zinc/65/41/62/560654162.db2.gz XFMOIJVLXSLHGG-RIYZIHGNSA-N -1 1 421.305 3.829 40 10 HHCBMM Cn1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21 ZINC000015013951 558701400 /nfs/dbraw/zinc/70/14/00/558701400.db2.gz YNHQZMMVHVDVNH-YBEGLDIGSA-N -1 1 405.435 3.548 40 10 HHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc(Cl)c1Cl ZINC000409145110 560684513 /nfs/dbraw/zinc/68/45/13/560684513.db2.gz MITOUHPVWPMHLB-WQLSENKSSA-N -1 1 408.310 3.657 40 10 HHCBMM CCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000408538167 557345506 /nfs/dbraw/zinc/34/55/06/557345506.db2.gz JYXYMCFZVNDMMQ-UHFFFAOYSA-N -1 1 401.315 3.867 40 10 HHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000408916568 560654211 /nfs/dbraw/zinc/65/42/11/560654211.db2.gz FJEOJUQWWSXOQN-NTUHNPAUSA-N -1 1 408.310 3.657 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(Cc2ccc3ccccc3c2)c2ccccc12 ZINC000409217013 560697414 /nfs/dbraw/zinc/69/74/14/560697414.db2.gz QRZAZNSHLMPKHS-UHFFFAOYSA-N -1 1 411.486 3.757 40 10 HHCBMM CCCCOC(=O)c1ccc(-n2c(C)cc([C@H]3NC[C@@H](C(=O)[O-])S3)c2C)cc1 ZINC000408978079 560660818 /nfs/dbraw/zinc/66/08/18/560660818.db2.gz KMTWRAGICSCSJW-OALUTQOASA-N -1 1 402.516 3.839 40 10 HHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000014903973 560851119 /nfs/dbraw/zinc/85/11/19/560851119.db2.gz RKVQAVMFRIZOLP-LICLKQGHSA-N -1 1 414.508 3.510 40 10 HHCBMM Cc1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000224099204 568569795 /nfs/dbraw/zinc/56/97/95/568569795.db2.gz IUWBQIRESMWOGW-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc5ccccc54)C3=O)ccc2[nH]1 ZINC000408533949 557319033 /nfs/dbraw/zinc/31/90/33/557319033.db2.gz UDQPGQUKJFTIDC-SFQUDFHCSA-N -1 1 411.421 3.603 40 10 HHCBMM CCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC ZINC000408537715 557349788 /nfs/dbraw/zinc/34/97/88/557349788.db2.gz GZEZWQAUACNOFT-UHFFFAOYSA-N -1 1 410.923 3.612 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000408893263 560651064 /nfs/dbraw/zinc/65/10/64/560651064.db2.gz DKLADKGSYSTJMJ-UHFFFAOYSA-N -1 1 422.893 3.987 40 10 HHCBMM Cc1c(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000408912955 560652739 /nfs/dbraw/zinc/65/27/39/560652739.db2.gz IUYRJYTYHFZBRP-GZTJUZNOSA-N -1 1 423.925 3.908 40 10 HHCBMM CCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)[N-]C1=S ZINC000409392357 560719163 /nfs/dbraw/zinc/71/91/63/560719163.db2.gz PEYDADXSEXAQAC-XDHOZWIPSA-N -1 1 403.507 3.645 40 10 HHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000014903974 560851135 /nfs/dbraw/zinc/85/11/35/560851135.db2.gz ADWBIGOXBPUYEA-YVLHZVERSA-N -1 1 414.508 3.510 40 10 HHCBMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000023422993 568509728 /nfs/dbraw/zinc/50/97/28/568509728.db2.gz VBMJEMPBXAREMT-MDWZMJQESA-N -1 1 411.370 3.514 40 10 HHCBMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000038187924 558639592 /nfs/dbraw/zinc/63/95/92/558639592.db2.gz LYTOMTSCDNDJLF-RIYZIHGNSA-N -1 1 411.370 3.514 40 10 HHCBMM O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000408853765 560647633 /nfs/dbraw/zinc/64/76/33/560647633.db2.gz RKJTWLAFWLQJMM-UXBLZVDNSA-N -1 1 411.241 3.669 40 10 HHCBMM Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000100929794 559141866 /nfs/dbraw/zinc/14/18/66/559141866.db2.gz GECHTFRVUIZVIP-ZROIWOOFSA-N -1 1 400.778 3.665 40 10 HHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc4ccccc43)c2C)C(=O)[N-]C1=S ZINC000006630133 560744576 /nfs/dbraw/zinc/74/45/76/560744576.db2.gz LTPKMQUEZKBVSV-CPNJWEJPSA-N -1 1 403.507 3.894 40 10 HHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C(=O)[N-]C1=S ZINC000006630132 560744597 /nfs/dbraw/zinc/74/45/97/560744597.db2.gz JQECBRGPMQEGTM-XNTDXEJSSA-N -1 1 401.919 3.703 40 10 HHCBMM CN(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000224075359 568568743 /nfs/dbraw/zinc/56/87/43/568568743.db2.gz FRKQQXMULDHCIY-UHFFFAOYSA-N -1 1 423.538 3.826 40 10 HHCBMM CC[C@@H](C)c1ccccc1OC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000041078207 522433666 /nfs/dbraw/zinc/43/36/66/522433666.db2.gz BIFBVZCYEBTHFL-CYBMUJFWSA-N -1 1 424.482 3.889 40 10 HHCBMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1 ZINC000408528732 557293010 /nfs/dbraw/zinc/29/30/10/557293010.db2.gz FFZVILRADWYWHK-ZROIWOOFSA-N -1 1 411.913 3.597 40 10 HHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cl)Nc1ccccc1F ZINC000409378091 560718288 /nfs/dbraw/zinc/71/82/88/560718288.db2.gz NGIBBHCYXJPJBQ-OVCLIPMQSA-N -1 1 422.890 3.985 40 10 HHCBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C(=O)[N-]C1=S ZINC000409393091 560719422 /nfs/dbraw/zinc/71/94/22/560719422.db2.gz UYVUOBITEXRJSX-RIYZIHGNSA-N -1 1 405.882 3.533 40 10 HHCBMM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)c1 ZINC000409398832 560720749 /nfs/dbraw/zinc/72/07/49/560720749.db2.gz DFJLPZGNHCWQRL-WJDWOHSUSA-N -1 1 408.797 3.760 40 10 HHCBMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000106693871 560744319 /nfs/dbraw/zinc/74/43/19/560744319.db2.gz FQSKEOUIYUESIB-ZDLGFXPLSA-N -1 1 412.471 3.926 40 10 HHCBMM O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C=CC1=O ZINC000004194760 557527470 /nfs/dbraw/zinc/52/74/70/557527470.db2.gz FESOWBQMOCAPBN-VHEBQXMUSA-N -1 1 404.429 3.763 40 10 in-man HHCBMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCc3ccc(N(C)C)cc3)c2)cc1 ZINC000008170864 557774440 /nfs/dbraw/zinc/77/44/40/557774440.db2.gz KDNCHZRDTKRAHX-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM CC(C)=CCc1c(=O)cc2oc3cc([O-])c(O)c(CCC(C)(C)O)c3c(O)c-2c1O ZINC000014727630 558665058 /nfs/dbraw/zinc/66/50/58/558665058.db2.gz HLOCLVMUASBDDP-UHFFFAOYSA-N -1 1 414.454 3.981 40 10 endogenous,in-man HHCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1ccccc1Cl ZINC000408876579 560649501 /nfs/dbraw/zinc/64/95/01/560649501.db2.gz QENYOFSUMRWVPM-UHFFFAOYSA-N -1 1 419.264 3.732 40 10 HHCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1ccccc1Cl ZINC000408876579 560649503 /nfs/dbraw/zinc/64/95/03/560649503.db2.gz QENYOFSUMRWVPM-UHFFFAOYSA-N -1 1 419.264 3.732 40 10 HHCBMM CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc(Cl)c1[O-] ZINC000409138023 560682796 /nfs/dbraw/zinc/68/27/96/560682796.db2.gz YWFYJLHIRHUQSQ-GDNBJRDFSA-N -1 1 402.859 3.845 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 ZINC000002726779 557371208 /nfs/dbraw/zinc/37/12/08/557371208.db2.gz OUXJRZSCLQMKFV-UHFFFAOYSA-N -1 1 412.210 3.916 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 ZINC000002726779 557371210 /nfs/dbraw/zinc/37/12/10/557371210.db2.gz OUXJRZSCLQMKFV-UHFFFAOYSA-N -1 1 412.210 3.916 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 ZINC000002726779 557371212 /nfs/dbraw/zinc/37/12/12/557371212.db2.gz OUXJRZSCLQMKFV-UHFFFAOYSA-N -1 1 412.210 3.916 40 10 HHCBMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)c(Cl)c2)C(=O)N1 ZINC000408799876 560642207 /nfs/dbraw/zinc/64/22/07/560642207.db2.gz IWXRRAUGWHQCTF-UHFFFAOYSA-N -1 1 406.825 3.822 40 10 HHCBMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)c(Cl)c2)C(=O)N1 ZINC000408799876 560642209 /nfs/dbraw/zinc/64/22/09/560642209.db2.gz IWXRRAUGWHQCTF-UHFFFAOYSA-N -1 1 406.825 3.822 40 10 HHCBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1cccc(Cl)c1 ZINC000039793931 558686516 /nfs/dbraw/zinc/68/65/16/558686516.db2.gz DXIDFLUVUCONHR-NVNXTCNLSA-N -1 1 404.900 3.846 40 10 HHCBMM Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C(=O)[O-])cc2)c1=O ZINC000408757644 558754501 /nfs/dbraw/zinc/75/45/01/558754501.db2.gz OHFRCQQQOYAQLY-DEDYPNTBSA-N -1 1 415.453 3.906 40 10 HHCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1Cc1ccccc1Cl ZINC000408870882 560648967 /nfs/dbraw/zinc/64/89/67/560648967.db2.gz XVSPEBRJPJSHSK-UHFFFAOYSA-N -1 1 421.305 3.507 40 10 HHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(Cc2ccccc2Cl)ccc2ccccc21 ZINC000408885028 560649937 /nfs/dbraw/zinc/64/99/37/560649937.db2.gz WRWPEUNXHQWQQX-UHFFFAOYSA-N -1 1 406.894 3.998 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000409056983 560670503 /nfs/dbraw/zinc/67/05/03/560670503.db2.gz OBILNQWSFQHHAS-UHFFFAOYSA-N -1 1 405.237 3.630 40 10 HHCBMM Cc1ccc(COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000409056983 560670505 /nfs/dbraw/zinc/67/05/05/560670505.db2.gz OBILNQWSFQHHAS-UHFFFAOYSA-N -1 1 405.237 3.630 40 10 HHCBMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2ccccc2)c1 ZINC000033410711 569360184 /nfs/dbraw/zinc/36/01/84/569360184.db2.gz LDMHGWFECLPASM-JCMHNJIXSA-N -1 1 413.477 3.793 40 10 HHCBMM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3cc(OC)c(OC)c(OC)c3)c2=O)cc1 ZINC000013532707 558537013 /nfs/dbraw/zinc/53/70/13/558537013.db2.gz WQHHQVTYVLIXTL-DEDYPNTBSA-N -1 1 411.458 3.830 40 10 HHCBMM O=C([O-])c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408850593 560647193 /nfs/dbraw/zinc/64/71/93/560647193.db2.gz OUMFFJKQPRKASX-DHZHZOJOSA-N -1 1 421.261 3.523 40 10 HHCBMM CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)[N-]C1=S ZINC000409392290 560719221 /nfs/dbraw/zinc/71/92/21/560719221.db2.gz OUIOSLLZNCAUEV-LCYFTJDESA-N -1 1 419.300 3.664 40 10 HHCBMM O=C1NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(/N=N/c4ccccc4)cc3)ccc21 ZINC000111213489 568430846 /nfs/dbraw/zinc/43/08/46/568430846.db2.gz GAVSUJXNQSOFJT-GHVJWSGMSA-N 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ZINC000408908147 560652686 /nfs/dbraw/zinc/65/26/86/560652686.db2.gz BDOPWCQRUUOIBV-XDHOZWIPSA-N -1 1 420.465 3.814 40 10 HHCBMM Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)NC2=O)cc1C ZINC000408881579 560649954 /nfs/dbraw/zinc/64/99/54/560649954.db2.gz NKUFRQZOLXZGEO-UHFFFAOYSA-N -1 1 416.502 3.950 40 10 HHCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000007155201 560749317 /nfs/dbraw/zinc/74/93/17/560749317.db2.gz HNQPOWZUTFVSHP-BOPFTXTBSA-N -1 1 414.508 3.592 40 10 HHCBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000108986069 569361363 /nfs/dbraw/zinc/36/13/63/569361363.db2.gz STUYHLVZRMAJFN-JCMHNJIXSA-N -1 1 400.482 3.622 40 10 HHCBMM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017822446 569366092 /nfs/dbraw/zinc/36/60/92/569366092.db2.gz DGHHDANZEPTKRU-VJBWXMMDSA-N -1 1 413.477 3.804 40 10 HHCBMM CN(C)c1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000023745121 558573562 /nfs/dbraw/zinc/57/35/62/558573562.db2.gz NYAUMTDRHKPKMJ-UHFFFAOYSA-N -1 1 423.538 3.826 40 10 HHCBMM CN(C)c1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000018150741 558832303 /nfs/dbraw/zinc/83/23/03/558832303.db2.gz ZCLJENNIZRUPBQ-UHFFFAOYSA-N -1 1 423.538 3.826 40 10 HHCBMM Cc1cccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408868620 560648713 /nfs/dbraw/zinc/64/87/13/560648713.db2.gz PKVISEOJGVUMBR-UHFFFAOYSA-N -1 1 402.475 3.642 40 10 HHCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833745 560805087 /nfs/dbraw/zinc/80/50/87/560805087.db2.gz NXBXOCIDQHCZAO-CXUHLZMHSA-N -1 1 402.453 3.671 40 10 HHCBMM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000169690211 560854559 /nfs/dbraw/zinc/85/45/59/560854559.db2.gz DGHHDANZEPTKRU-XPWALMASSA-N -1 1 413.477 3.804 40 10 HHCBMM COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000108069487 569361307 /nfs/dbraw/zinc/36/13/07/569361307.db2.gz QBQZEVZJQPIEOW-OQLLNIDSSA-N -1 1 420.899 3.600 40 10 HHCBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(N(C)C)cc3)c2)cc1 ZINC000008171639 557774401 /nfs/dbraw/zinc/77/44/01/557774401.db2.gz QEDNTBANTVRIOG-UHFFFAOYSA-N -1 1 423.538 3.792 40 10 HHCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000016160772 558774299 /nfs/dbraw/zinc/77/42/99/558774299.db2.gz FWVJRBIFXSXEPX-PGMHBOJBSA-N -1 1 424.526 3.580 40 10 HHCBMM Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000408909183 560652872 /nfs/dbraw/zinc/65/28/72/560652872.db2.gz FKSTVHRNNBUGAJ-DEDYPNTBSA-N -1 1 416.502 3.984 40 10 HHCBMM CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[N-]C1=S ZINC000408917554 560653448 /nfs/dbraw/zinc/65/34/48/560653448.db2.gz XACXKBJWKLIRNZ-RIYZIHGNSA-N -1 1 421.305 3.829 40 10 HHCBMM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3O)C2=O)cc1 ZINC000409047391 560669733 /nfs/dbraw/zinc/66/97/33/560669733.db2.gz MLGDTHSHRBYZST-RIYZIHGNSA-N -1 1 421.236 3.764 40 10 HHCBMM O=C(COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O)Nc1ccccc1 ZINC000015056159 560852439 /nfs/dbraw/zinc/85/24/39/560852439.db2.gz IRTHGAGSQYWEMJ-DHDCSXOGSA-N -1 1 404.900 3.846 40 10 HHCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3O)C2=O)cc1C ZINC000409043801 560669255 /nfs/dbraw/zinc/66/92/55/560669255.db2.gz AODIWZWEKWGUAV-VGOFMYFVSA-N -1 1 405.237 3.982 40 10 HHCBMM COC(=O)c1cccc(Cn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000107709987 569360900 /nfs/dbraw/zinc/36/09/00/569360900.db2.gz HPOGTCGWWTWLBC-VCHYOVAHSA-N -1 1 408.504 3.965 40 10 HHCBMM