smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@H]1SC(=O)N(c2ccc(F)cc2)C1=O)Nc1cccc2ccccc21 ZINC000012136924 570613912 /nfs/dbraw/zinc/61/39/12/570613912.db2.gz JTYCQSNMONJXCO-GOSISDBHSA-N 0 0 394.427 4.576 10 10 GJCERN O=C(c1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21)N1CCCC1 ZINC000004950944 230838186 /nfs/dbraw/zinc/83/81/86/230838186.db2.gz YVXGPJAHJFSSKT-WFXMLNOXSA-N 0 0 389.455 4.657 10 10 GJCERN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1ccccc1 ZINC000004310874 204037833 /nfs/dbraw/zinc/03/78/33/204037833.db2.gz MJZWNMLAUXDQQS-ICFOKQHNSA-N 0 0 390.512 4.515 10 10 GJCERN COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Cl)c1OC ZINC000013913933 210095059 /nfs/dbraw/zinc/09/50/59/210095059.db2.gz HNSJZKKTFXGRCL-NVNXTCNLSA-N 0 0 391.254 4.817 10 10 GJCERN CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)SC1=S ZINC000002772042 209383610 /nfs/dbraw/zinc/38/36/10/209383610.db2.gz BZKHLLKYGVAJPA-ZSOIEALJSA-N 0 0 394.861 4.729 10 10 GJCERN Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=C2SC(=O)NC2=S)cc1 ZINC000001447474 209327718 /nfs/dbraw/zinc/32/77/18/209327718.db2.gz GNAQIMZLQDJUOW-CXUHLZMHSA-N 0 0 386.454 4.607 10 10 GJCERN CC(=O)[C@@H](N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(C)cc1C ZINC000111414262 205667546 /nfs/dbraw/zinc/66/75/46/205667546.db2.gz GPZGURVRGFCPNQ-BFQBXFRASA-N 0 0 388.811 4.545 10 10 GJCERN CCN1C(=O)/C(=C/c2ccccc2OC/C=C/c2ccccc2)SC1=S ZINC000096438168 211341195 /nfs/dbraw/zinc/34/11/95/211341195.db2.gz DLZFXAFRXHUIII-NCOWYRMISA-N 0 0 381.522 5.000 10 10 GJCERN CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C1=O ZINC000006418183 204178474 /nfs/dbraw/zinc/17/84/74/204178474.db2.gz NYCFPWSVFKCNTQ-PXNMLYILSA-N 0 0 378.856 4.943 10 10 GJCERN Cc1ccc(N[C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)nc1 ZINC000045944555 209194321 /nfs/dbraw/zinc/19/43/21/209194321.db2.gz YFRCBICCPRGOPZ-IBGZPJMESA-N 0 0 376.847 4.894 10 10 GJCERN COc1ccccc1-n1c(C)c(C(=O)NCc2cccnc2)cc1-c1ccccc1 ZINC000004371834 204041997 /nfs/dbraw/zinc/04/19/97/204041997.db2.gz ODXHZJJURJTLGZ-UHFFFAOYSA-N 0 0 397.478 4.786 10 10 GJCERN CCOc1ccccc1CN(Cc1ccccc1)C(=S)NCc1ccco1 ZINC000006048617 204163385 /nfs/dbraw/zinc/16/33/85/204163385.db2.gz OGWMENHIVZOTKK-UHFFFAOYSA-N 0 0 380.513 4.755 10 10 GJCERN O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000027533859 210515256 /nfs/dbraw/zinc/51/52/56/210515256.db2.gz JSQYESRKLTXKPC-RIYZIHGNSA-N 0 0 389.864 4.761 10 10 GJCERN Cc1ccnc(N[C@@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000045944566 209196316 /nfs/dbraw/zinc/19/63/16/209196316.db2.gz OKFNGUUHEGVVEI-IBGZPJMESA-N 0 0 376.847 4.894 10 10 GJCERN O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(Br)cc1 ZINC000001416319 203907556 /nfs/dbraw/zinc/90/75/56/203907556.db2.gz WGOLRMPDMGBKMM-UVTDQMKNSA-N 0 0 376.300 4.855 10 10 GJCERN C/C(=C\C=C\C(C)C)CC/C=C(\C)CCOc1c(O)cc2c(c1O)CNC2=O ZINC000036378759 291139036 /nfs/dbraw/zinc/13/90/36/291139036.db2.gz FLGAHCYWIYDONK-JRTMHHAYSA-N 0 0 385.504 4.995 10 10 GJCERN CN(C)c1ccc(-c2nc3ccc(I)cc3s2)cc1 ZINC000001550765 209332569 /nfs/dbraw/zinc/33/25/69/209332569.db2.gz FGQRNGPGBIJMET-UHFFFAOYSA-N 0 0 380.254 4.634 10 10 GJCERN CCN(CC)c1ccc(C=C2CCCc3c2[nH]c(=O)nc3C(F)(F)F)cc1 ZINC000217019796 211747485 /nfs/dbraw/zinc/74/74/85/211747485.db2.gz ZNEXNSYDYGHJGN-WYMLVPIESA-N 0 0 377.410 4.924 10 10 GJCERN COc1ccc(/C=C2\N=C(c3ccccc3OC)N(c3ccccc3)C2=O)cc1 ZINC000100318324 211387158 /nfs/dbraw/zinc/38/71/58/211387158.db2.gz FIZPIBBGXYVWMD-PGMHBOJBSA-N 0 0 384.435 4.538 10 10 GJCERN CN(C)c1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1Br ZINC000021005960 210375386 /nfs/dbraw/zinc/37/53/86/210375386.db2.gz WHSZPLRNEMJXIE-ZROIWOOFSA-N 0 0 388.236 4.636 10 10 GJCERN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(CC)cc3)SC2=S)cc1 ZINC000005716700 204148965 /nfs/dbraw/zinc/14/89/65/204148965.db2.gz VABDVRFFZDWRJX-QGOAFFKASA-N 0 0 397.521 4.832 10 10 GJCERN COc1ccc(N2CCN(CC3=Cc4c(Cl)ccc(OC)c4CC3)CC2)cc1 ZINC000169324774 536696062 /nfs/dbraw/zinc/69/60/62/536696062.db2.gz DANQXUIFCINLPU-UHFFFAOYSA-N 0 0 398.934 4.509 10 10 GJCERN CCN(CCO)c1ccc(N=Nc2snc3ccc([N+](=O)[O-])cc32)c(C)c1 ZINC000255966579 209220782 /nfs/dbraw/zinc/22/07/82/209220782.db2.gz CEYYUMLIVMNONK-UHFFFAOYSA-N 0 0 385.449 4.747 10 10 GJCERN O=C(N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000005775207 204151195 /nfs/dbraw/zinc/15/11/95/204151195.db2.gz BYRVUOYADMXKLE-QHCPKHFHSA-N 0 0 398.418 4.973 10 10 GJCERN Cc1ccc2ccc([C@@H](Nc3cccc([N+](=O)[O-])c3)c3ccccn3)c(O)c2n1 ZINC000054618904 212059729 /nfs/dbraw/zinc/05/97/29/212059729.db2.gz SANZQEOHZCGXON-OAQYLSRUSA-N 0 0 386.411 4.754 10 10 GJCERN Cc1ccc2ccc([C@H](Nc3cccc([N+](=O)[O-])c3)c3ccccn3)c(O)c2n1 ZINC000054618900 212059246 /nfs/dbraw/zinc/05/92/46/212059246.db2.gz SANZQEOHZCGXON-NRFANRHFSA-N 0 0 386.411 4.754 10 10 GJCERN COC(=O)c1ccc([C@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3C=CC[C@@H]32)cc1 ZINC000043769703 570630153 /nfs/dbraw/zinc/63/01/53/570630153.db2.gz XMQNBARUIWVRMS-FUHIMQAGSA-N 0 0 378.428 4.825 10 10 GJCERN CCN(CC)c1ccc2c(c1)Oc1ccc(N)cc1[C@]21c2ccccc2C(=O)N1C ZINC000005311864 204125006 /nfs/dbraw/zinc/12/50/06/204125006.db2.gz QAXUEQGMWXSBOK-VWLOTQADSA-N 0 0 399.494 4.598 10 10 GJCERN Cc1ccnc(N[C@@H](c2ccc3c(c2)OCO3)c2ccc3ccc(C)nc3c2O)c1 ZINC000005659857 204144602 /nfs/dbraw/zinc/14/46/02/204144602.db2.gz YPTYIEZTGVNUFI-QFIPXVFZSA-N 0 0 399.450 4.882 10 10 GJCERN CN(C)c1ccc(/C=C/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000002919633 209396925 /nfs/dbraw/zinc/39/69/25/209396925.db2.gz PLTLLHRLJWJBDK-CAMSTOTOSA-N 0 0 380.538 4.710 10 10 GJCERN Cc1ccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000005190709 209122044 /nfs/dbraw/zinc/12/20/44/209122044.db2.gz GAASMKSPDAPQHM-UHFFFAOYSA-N 0 0 387.460 4.501 10 10 GJCERN Cc1ccccc1Sc1ccc(C=C2SC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000254286810 209043547 /nfs/dbraw/zinc/04/35/47/209043547.db2.gz SHKDXDWJERWCHI-OQLLNIDSSA-N 0 0 388.495 4.543 10 10 in-vitro GJCERN CCN(CCO)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc32)c(C)c1 ZINC000100051776 222455999 /nfs/dbraw/zinc/45/59/99/222455999.db2.gz CEYYUMLIVMNONK-FMQUCBEESA-N 0 0 385.449 4.747 10 10 GJCERN CCN(CC)c1ccc(NN=C(C(C)=O)C(=O)Nc2ccccc2)cc1Cl ZINC000111896038 222515983 /nfs/dbraw/zinc/51/59/83/222515983.db2.gz GYMUHTPDPOAHMH-OAFDPHIXSA-N 0 0 386.883 4.866 10 10 GJCERN COC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1 ZINC000005742814 206627426 /nfs/dbraw/zinc/62/74/26/206627426.db2.gz IQIHXDZYPHPDLY-XNTDXEJSSA-N 0 0 389.885 4.532 10 10 GJCERN CCN1C(=O)/C(=C\c2ccccc2OC/C=C\c2ccccc2)SC1=S ZINC000096438167 208316837 /nfs/dbraw/zinc/31/68/37/208316837.db2.gz DLZFXAFRXHUIII-XAVAHWFRSA-N 0 0 381.522 5.000 10 10 GJCERN O=C1/C(=C\c2ccc(F)c(Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000005756702 570455959 /nfs/dbraw/zinc/45/59/59/570455959.db2.gz LOTFKDXNPWWIOL-GIDUJCDVSA-N 0 0 393.848 4.614 10 10 GJCERN O=C1/C(=C/c2ccccc2Br)SC(=S)N1c1ccccc1F ZINC000005770426 220897825 /nfs/dbraw/zinc/89/78/25/220897825.db2.gz PMJMQWDEMURPEO-ZROIWOOFSA-N 0 0 394.290 4.994 10 10 GJCERN CCCCC1(C)OC(=O)C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)O1 ZINC000004619456 206535857 /nfs/dbraw/zinc/53/58/57/206535857.db2.gz JBWDOUBNEWLAKB-UHFFFAOYSA-N 0 0 385.435 4.623 10 10 GJCERN O=C1C(=CNc2ccc(Oc3ccccc3)cc2)C=NN1c1cccc(Cl)n1 ZINC000100403044 208376541 /nfs/dbraw/zinc/37/65/41/208376541.db2.gz RNXAJXCVNRHJCR-FYWRMAATSA-N 0 0 390.830 4.856 10 10 GJCERN O=C1/C(=C\c2cccs2)SC(=S)N1c1ccccc1Br ZINC000006132953 570276241 /nfs/dbraw/zinc/27/62/41/570276241.db2.gz MBHSGHFFMFNSBV-XYOKQWHBSA-N 0 0 382.329 4.916 10 10 GJCERN CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Cl)c1O ZINC000013914976 207003954 /nfs/dbraw/zinc/00/39/54/207003954.db2.gz IUSOXSLCQBAAGB-NVNXTCNLSA-N 0 0 391.254 4.904 10 10 GJCERN CCN(CC)c1ccc(NN=C(C(C)=O)C(=O)Nc2ccccc2)cc1Cl ZINC000111896043 208451673 /nfs/dbraw/zinc/45/16/73/208451673.db2.gz GYMUHTPDPOAHMH-QNBCRBJRSA-N 0 0 386.883 4.866 10 10 GJCERN Cc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000006217983 220925497 /nfs/dbraw/zinc/92/54/97/220925497.db2.gz OFRIEJKMGHZTRN-PDGQHHTCSA-N 0 0 396.537 4.665 10 10 GJCERN Cc1nonc1CN(C)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000014992532 221324619 /nfs/dbraw/zinc/32/46/19/221324619.db2.gz XYPIQMDUXKJVCK-UHFFFAOYSA-N 0 0 394.862 4.584 10 10 GJCERN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCc1ccc(Cl)cc1 ZINC000004171115 220690246 /nfs/dbraw/zinc/69/02/46/220690246.db2.gz AMSKBYOIKZZYDS-RGEXLXHISA-N 0 0 385.870 4.698 10 10 GJCERN Nc1ccc(CCC(=O)Nc2c(Cl)cc(Br)cc2Cl)cc1 ZINC000038051670 518197799 /nfs/dbraw/zinc/19/77/99/518197799.db2.gz IQNPMNOHQLSXEV-UHFFFAOYSA-N 0 0 388.092 4.909 10 10 GJCERN O=C(C[C@@H]1SC(=O)N(c2ccc(F)cc2)C1=O)Nc1cccc2ccccc21 ZINC000012136923 570613931 /nfs/dbraw/zinc/61/39/31/570613931.db2.gz JTYCQSNMONJXCO-SFHVURJKSA-N 0 0 394.427 4.576 10 10 GJCERN O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Br)c21 ZINC000021984728 207245024 /nfs/dbraw/zinc/24/50/24/207245024.db2.gz WIMJTAGMOPIYOA-UHFFFAOYSA-N 0 0 384.273 4.969 10 10 GJCERN CCN1C(=O)/C(=C\c2ccccc2OC/C=C\c2ccccc2)SC1=S ZINC000096438166 208316586 /nfs/dbraw/zinc/31/65/86/208316586.db2.gz DLZFXAFRXHUIII-FDABPSIQSA-N 0 0 381.522 5.000 10 10 GJCERN Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(N)cc3)c12 ZINC000020323364 207188061 /nfs/dbraw/zinc/18/80/61/207188061.db2.gz VBFVQCLHRMCRIQ-UHFFFAOYSA-N 0 0 382.489 4.815 10 10 GJCERN CCN(CC)c1ccc([C@H](n2nnc3ccccc32)C2(O)CCCCC2)cc1 ZINC000005311818 220855859 /nfs/dbraw/zinc/85/58/59/220855859.db2.gz HOSNSPYTGXDVMR-QFIPXVFZSA-N 0 0 378.520 4.562 10 10 GJCERN O=C(/C=C\c1ccc(Cl)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000033456062 221792042 /nfs/dbraw/zinc/79/20/42/221792042.db2.gz JDMMSVLFQOASBC-RAXLEYEMSA-N 0 0 387.822 4.767 10 10 GJCERN CC1=NNC(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000101027714 570280693 /nfs/dbraw/zinc/28/06/93/570280693.db2.gz AZFNWTCSCQAZHO-CAOOACKPSA-N 0 0 384.266 4.886 10 10 GJCERN Cc1ccc(N[C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)nc1 ZINC000045944542 206264099 /nfs/dbraw/zinc/26/40/99/206264099.db2.gz BHMOEKIHHLHRPS-IBGZPJMESA-N 0 0 376.847 4.894 10 10 GJCERN CCN(CC)c1ccc([C@@H](n2nnc3ccccc32)C2(O)CCCCC2)cc1 ZINC000005311836 206605638 /nfs/dbraw/zinc/60/56/38/206605638.db2.gz HOSNSPYTGXDVMR-JOCHJYFZSA-N 0 0 378.520 4.562 10 10 GJCERN COc1ccc2nc(/C=C3\SC(=S)N(C(C)C)C3=O)cc(Cl)c2c1 ZINC000020414033 207191422 /nfs/dbraw/zinc/19/14/22/207191422.db2.gz YQYSOTXBYZOTID-CHHVJCJISA-N 0 0 378.906 4.506 10 10 GJCERN CC(C)(C)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000002284736 220517314 /nfs/dbraw/zinc/51/73/14/220517314.db2.gz JEWBXANLXUPMIO-GHRIWEEISA-N 0 0 396.537 4.530 10 10 GJCERN Cc1ccc(-c2noc(-c3ccc(NCc4ccc(N(C)C)cc4)nc3)n2)cc1 ZINC000064676813 222079696 /nfs/dbraw/zinc/07/96/96/222079696.db2.gz TXRQLEBLCZAYRM-UHFFFAOYSA-N 0 0 385.471 4.785 10 10 GJCERN Oc1cccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl ZINC000002502843 570288997 /nfs/dbraw/zinc/28/89/97/570288997.db2.gz KITWISGNBVVYDE-HXUWFJFHSA-N 0 0 377.831 4.896 10 10 aggregator GJCERN CN(C)C(=O)c1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21 ZINC000004142720 206504165 /nfs/dbraw/zinc/50/41/65/206504165.db2.gz QFVKLZGECVOENR-FCEWJHQRSA-N 0 0 397.316 4.977 10 10 GJCERN O=C1/C(=C\c2ccccc2F)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000008655080 221048876 /nfs/dbraw/zinc/04/88/76/221048876.db2.gz LAVMWJBTRDLUBD-RGEXLXHISA-N 0 0 387.370 4.568 10 10 GJCERN CCN(CC)c1ccc(NN=C(C(C)=O)C(=O)Nc2ccccc2)cc1Cl ZINC000111896045 222516708 /nfs/dbraw/zinc/51/67/08/222516708.db2.gz GYMUHTPDPOAHMH-FYTMPNSFSA-N 0 0 386.883 4.866 10 10 GJCERN COc1ccc(NCN2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)cc1 ZINC000003101249 570328461 /nfs/dbraw/zinc/32/84/61/570328461.db2.gz UTYARJRVMAFROG-YBEGLDIGSA-N 0 0 390.917 4.619 10 10 GJCERN CN(C)C(=O)c1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000004142717 570359397 /nfs/dbraw/zinc/35/93/97/570359397.db2.gz QFVKLZGECVOENR-BXWFABGCSA-N 0 0 397.316 4.977 10 10 GJCERN