smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C=NNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1 ZINC000008576293 553078378 /nfs/dbraw/zinc/07/83/78/553078378.db2.gz NTKULQNMZNPGQF-MFKUBSTISA-N -1 2 571.687 4.622 40 30 KJEBLM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Cl)c1Cl ZINC000012649567 553409344 /nfs/dbraw/zinc/40/93/44/553409344.db2.gz SBDHYQKXWKVMEQ-FOKLQQMPSA-N -1 2 509.327 4.847 40 30 KJEBLM O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000020494552 553666980 /nfs/dbraw/zinc/66/69/80/553666980.db2.gz KNSDMRJIMZKGPH-UKSQQKGKSA-N -1 2 509.534 4.866 40 30 KJEBLM O=C([O-])c1ccc(NC(=O)CC2S/C(=N/c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000020494552 553666976 /nfs/dbraw/zinc/66/69/76/553666976.db2.gz KNSDMRJIMZKGPH-UKSQQKGKSA-N -1 2 509.534 4.866 40 30 KJEBLM O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000020494553 553666942 /nfs/dbraw/zinc/66/69/42/553666942.db2.gz KNSDMRJIMZKGPH-VACSUVPGSA-N -1 2 509.534 4.866 40 30 KJEBLM O=C([O-])c1ccc(NC(=O)CC2S/C(=N/c3ccccc3F)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000020494553 553666940 /nfs/dbraw/zinc/66/69/40/553666940.db2.gz KNSDMRJIMZKGPH-VACSUVPGSA-N -1 2 509.534 4.866 40 30 KJEBLM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1 ZINC000102405967 554920801 /nfs/dbraw/zinc/92/08/01/554920801.db2.gz GQXXJTQPPDIJPZ-MZWSHWQKSA-N -1 2 537.619 4.784 40 30 KJEBLM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1 ZINC000102405967 554920797 /nfs/dbraw/zinc/92/07/97/554920797.db2.gz GQXXJTQPPDIJPZ-MZWSHWQKSA-N -1 2 537.619 4.784 40 30 KJEBLM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1 ZINC000102405973 554920838 /nfs/dbraw/zinc/92/08/38/554920838.db2.gz GQXXJTQPPDIJPZ-XTXFTEQFSA-N -1 2 537.619 4.784 40 30 KJEBLM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2cccs2)cc1 ZINC000102405973 554920836 /nfs/dbraw/zinc/92/08/36/554920836.db2.gz GQXXJTQPPDIJPZ-XTXFTEQFSA-N -1 2 537.619 4.784 40 30 KJEBLM COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000102406007 554920935 /nfs/dbraw/zinc/92/09/35/554920935.db2.gz AJROKWOSAJKXDH-PLCULWRPSA-N -1 2 549.605 4.571 40 30 KJEBLM COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000102406007 554920934 /nfs/dbraw/zinc/92/09/34/554920934.db2.gz AJROKWOSAJKXDH-PLCULWRPSA-N -1 2 549.605 4.571 40 30 KJEBLM COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000102406013 554920881 /nfs/dbraw/zinc/92/08/81/554920881.db2.gz AJROKWOSAJKXDH-UHKLPBHKSA-N -1 2 549.605 4.571 40 30 KJEBLM COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000102406013 554920878 /nfs/dbraw/zinc/92/08/78/554920878.db2.gz AJROKWOSAJKXDH-UHKLPBHKSA-N -1 2 549.605 4.571 40 30 KJEBLM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000102980583 555187680 /nfs/dbraw/zinc/18/76/80/555187680.db2.gz XATPVFDRNCQOGB-LUOAPIJWSA-N -1 2 572.449 4.743 40 30 KJEBLM Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000102980622 555187575 /nfs/dbraw/zinc/18/75/75/555187575.db2.gz JPHGXYNGGCIUDO-UVHMKAGCSA-N -1 2 572.962 4.826 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103850794 571364837 /nfs/dbraw/zinc/36/48/37/571364837.db2.gz HVPZYFPMNUDCMJ-BUVRLJJBSA-N -1 2 544.535 4.897 40 30 KJEBLM CC(C)(C)OC(=O)N=C(NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OC(C)(C)C ZINC000104841252 571386928 /nfs/dbraw/zinc/38/69/28/571386928.db2.gz FNEGEHCONNLNCC-QHCPKHFHSA-N -1 2 582.654 4.774 40 30 KJEBLM Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000105532529 571407395 /nfs/dbraw/zinc/40/73/95/571407395.db2.gz DPOWQSGWMZABTR-VULFUBBASA-N -1 2 554.972 4.687 40 30 KJEBLM CCN(CCO[P@](=O)([O-])O)S(=O)(=O)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 ZINC000150344834 571459490 /nfs/dbraw/zinc/45/94/90/571459490.db2.gz JRSUJBJSUYPODE-UHFFFAOYSA-N -1 2 651.228 4.714 40 30 KJEBLM CCN(CCO[P@@](=O)([O-])O)S(=O)(=O)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 ZINC000150344834 571459489 /nfs/dbraw/zinc/45/94/89/571459489.db2.gz JRSUJBJSUYPODE-UHFFFAOYSA-N -1 2 651.228 4.714 40 30 KJEBLM Cc1cccc(OS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Oc4cccc(C)c4)cc2[N+](=O)[O-])C3=NO)c1 ZINC000150378646 571466763 /nfs/dbraw/zinc/46/67/63/571466763.db2.gz ZMOQTJSLICLHBA-UHFFFAOYSA-N -1 2 625.593 4.862 40 30 KJEBLM Cc1cc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc(C)c1Br ZINC000408752573 1066580763 /nfs/dbraw/zinc/58/07/63/1066580763.db2.gz BVFUKWSFBUHTMW-AVIKPIRVSA-N -1 2 563.886 4.518 40 30 KJEBLM Cc1cc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc(C)c1Br ZINC000408752574 1066580857 /nfs/dbraw/zinc/58/08/57/1066580857.db2.gz BVFUKWSFBUHTMW-HVVQPJKBSA-N -1 2 563.886 4.518 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408788376 1066233785 /nfs/dbraw/zinc/23/37/85/1066233785.db2.gz FAOAJHROBYNVHL-MFKUBSTISA-N -1 2 540.572 4.984 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408789044 1066233103 /nfs/dbraw/zinc/23/31/03/1066233103.db2.gz IQYLYBBVNJDYRJ-PCLIKHOPSA-N -1 2 510.546 4.976 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408789494 1066605506 /nfs/dbraw/zinc/60/55/06/1066605506.db2.gz LNRGZWVHRGHBSB-BUVRLJJBSA-N -1 2 526.545 4.676 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408856487 1066651130 /nfs/dbraw/zinc/65/11/30/1066651130.db2.gz KKFXWOIENQNWCF-PCLIKHOPSA-N -1 2 510.546 4.976 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408859424 1066662572 /nfs/dbraw/zinc/66/25/72/1066662572.db2.gz XFTKMDAEKKDOQV-MFKUBSTISA-N -1 2 540.572 4.984 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408911863 1066697347 /nfs/dbraw/zinc/69/73/47/1066697347.db2.gz ORPLNVWNGUJVIJ-ZVHZXABRSA-N -1 2 544.535 4.897 40 30 KJEBLM COc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408933061 1066275661 /nfs/dbraw/zinc/27/56/61/1066275661.db2.gz HDOGNALLNLGLPC-GDXJAWCYSA-N -1 2 505.508 4.811 40 30 KJEBLM COc1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408962384 1066739841 /nfs/dbraw/zinc/73/98/41/1066739841.db2.gz HYIFKMKYTPWQDI-YRXXGERJSA-N -1 2 505.508 4.811 40 30 KJEBLM C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408982417 1066751295 /nfs/dbraw/zinc/75/12/95/1066751295.db2.gz GXCDCKPHZWDCPJ-UQQQWYQISA-N -1 2 510.546 4.921 40 30 KJEBLM C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408985206 1066748866 /nfs/dbraw/zinc/74/88/66/1066748866.db2.gz AFDZWJZAUCSHAU-XYGWBWBKSA-N -1 2 540.572 4.930 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066095 1066826590 /nfs/dbraw/zinc/82/65/90/1066826590.db2.gz JYAZBQSKSZTZNF-PCLIKHOPSA-N -1 2 556.571 4.766 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066885 1066826140 /nfs/dbraw/zinc/82/61/40/1066826140.db2.gz CZFHKFZDNFPQFH-BUVRLJJBSA-N -1 2 571.542 4.666 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000409067622 1066845436 /nfs/dbraw/zinc/84/54/36/1066845436.db2.gz GLJZYSXFERDXJP-PCLIKHOPSA-N -1 2 556.571 4.523 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409069950 1066318541 /nfs/dbraw/zinc/31/85/41/1066318541.db2.gz YRMKYUOLUSAUQW-LFVJCYFKSA-N -1 2 526.545 4.757 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409070097 1066842264 /nfs/dbraw/zinc/84/22/64/1066842264.db2.gz ZNDRKNPFMVSGEI-ZVHZXABRSA-N -1 2 571.542 4.666 40 30 KJEBLM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O ZINC000409071187 1066840690 /nfs/dbraw/zinc/84/06/90/1066840690.db2.gz INMQZNSZETVCLB-UHFFFAOYSA-N -1 2 539.220 4.805 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072683 1066319229 /nfs/dbraw/zinc/31/92/29/1066319229.db2.gz KLIKLMPMBYAGDV-PCLIKHOPSA-N -1 2 556.571 4.766 40 30 KJEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409076160 1066835559 /nfs/dbraw/zinc/83/55/59/1066835559.db2.gz YVSDQYYGTLZNME-PCLIKHOPSA-N -1 2 584.581 4.544 40 30 KJEBLM