smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(I)c3[O-])C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931225 1071153754 /nfs/dbraw/zinc/15/37/54/1071153754.db2.gz IQDFJUOQPLLAJO-WPDXGQDKSA-N -2 1 620.852 6.161 40 30 KKEBML CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000409069881 1072098886 /nfs/dbraw/zinc/09/88/86/1072098886.db2.gz YGEITAZJJVMWDK-UHFFFAOYSA-N -2 1 595.328 6.078 40 30 KKEBML O=C(Nc1cccc(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])c1)c1ccc(F)cc1 ZINC000001436369 551671224 /nfs/dbraw/zinc/67/12/24/551671224.db2.gz AQMQXSYAWQRJQJ-YSURURNPSA-N -2 1 508.141 5.765 40 30 KKEBML Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3)C=C2)cc(S(=O)(=O)[O-])c1N ZINC000049775513 554325983 /nfs/dbraw/zinc/32/59/83/554325983.db2.gz WXESCRGMRLUOGU-UHFFFAOYSA-N -3 1 693.781 5.762 40 30 in-vitro KKEBML [O-]c1c(Br)cc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1Br ZINC000109953710 571430320 /nfs/dbraw/zinc/43/03/20/571430320.db2.gz QSPTWRZLMVRIPZ-BHGWPJFGSA-N -2 1 540.049 6.727 40 30 KKEBML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150341373 571458175 /nfs/dbraw/zinc/45/81/75/571458175.db2.gz VODCPHQNSSATST-HJTNQMAYSA-N -3 1 756.808 8.700 40 30 KKEBML [O-]c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2[O-])cc1-c1nc2ccccc2s1 ZINC000016450150 553565086 /nfs/dbraw/zinc/56/50/86/553565086.db2.gz ZNXVQGDWGMIRNK-FJEPWZHXSA-N -2 1 505.426 8.023 40 30 KKEBML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@H](C)[C@H]3C=C ZINC000256504879 572305656 /nfs/dbraw/zinc/30/56/56/572305656.db2.gz KREANUBPTYTXIE-JRGCBEDISA-N -2 1 564.686 5.047 40 30 in-vitro KKEBML [O-]c1c(Br)cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1Br ZINC000109953736 571430523 /nfs/dbraw/zinc/43/05/23/571430523.db2.gz UILBSQIAXLBDEM-KIBLKLHPSA-N -2 1 574.494 7.380 40 30 KKEBML Cc1cccc(Nc2nc([N-]N=Cc3ccc(-c4ccccc4C(=O)[O-])o3)nc(N3CCC(C)CC3)n2)c1C ZINC000408973991 1070335665 /nfs/dbraw/zinc/33/56/65/1070335665.db2.gz SXQPBIIRPRWFRV-OCSSWDANSA-N -2 1 525.613 5.294 40 30 KKEBML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@@H](C)[C@H]3C=C ZINC000256504866 572305652 /nfs/dbraw/zinc/30/56/52/572305652.db2.gz KREANUBPTYTXIE-DZFGPLHGSA-N -2 1 564.686 5.047 40 30 in-vitro KKEBML CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000409043714 1070449538 /nfs/dbraw/zinc/44/95/38/1070449538.db2.gz ZGYQDPJQNPFWHT-UHFFFAOYSA-N -2 1 581.301 5.687 40 30 KKEBML [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nnc(N=NCc2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000104079651 571372398 /nfs/dbraw/zinc/37/23/98/571372398.db2.gz WAQIATXYLWKENY-RQKNQVODSA-N -2 1 536.206 6.547 40 30 KKEBML Cc1cc(Br)c(Nc2nc([N-]N=Cc3ccc(-c4ccccc4C(=O)[O-])o3)nc(N3CCOCC3)n2)cc1Cl ZINC000408974184 1071446434 /nfs/dbraw/zinc/44/64/34/1071446434.db2.gz WPKQQNZRNWZHNW-IPPBACCNSA-N -2 1 612.872 5.002 40 30 KKEBML O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000098002755 554054467 /nfs/dbraw/zinc/05/44/67/554054467.db2.gz CDRUCHHDQNAUMU-JOCHJYFZSA-N -2 1 630.929 6.143 40 30 KKEBML O=C1CC=C(NNc2ccc(C#Cc3ccc(NN=C4C=CC([O-])=CC4=O)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C(=O)C1 ZINC000068563137 554539066 /nfs/dbraw/zinc/53/90/66/554539066.db2.gz QLSLBCCDJHYLAX-QAVVBOBSSA-N -3 1 612.598 5.495 40 30 KKEBML O=C1C=CC(=NNc2ccc(C#Cc3ccc(NNC4C=CC(=O)CC4=O)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C([O-])=C1 ZINC000068563137 554539063 /nfs/dbraw/zinc/53/90/63/554539063.db2.gz QLSLBCCDJHYLAX-QAVVBOBSSA-N -3 1 612.598 5.495 40 30 KKEBML [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nnc(N=NCc2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000104079658 571372385 /nfs/dbraw/zinc/37/23/85/571372385.db2.gz WAQIATXYLWKENY-YEBYOEETSA-N -2 1 536.206 6.547 40 30 KKEBML CCOC(=O)c1c(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])sc2c1CCCC2 ZINC000000690246 551527352 /nfs/dbraw/zinc/52/73/52/551527352.db2.gz PKJIWSJIPHXNDV-ODCIPOBUSA-N -2 1 503.212 5.490 40 30 KKEBML O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000098002756 554054562 /nfs/dbraw/zinc/05/45/62/554054562.db2.gz CDRUCHHDQNAUMU-QFIPXVFZSA-N -2 1 630.929 6.143 40 30 KKEBML Cc1cc(/C(c2cccc(S(=O)(=O)[O-])c2)=C2/C=C(C)C(=O)C(Br)=C2)cc(Br)c1[O-] ZINC000100072082 554202217 /nfs/dbraw/zinc/20/22/17/554202217.db2.gz PDDWZLFEZZCVQL-CYVLTUHYSA-N -2 1 540.229 5.320 40 30 KKEBML O=[N+]([O-])c1ccc(N=NCc2cc(Br)c([O-])c(Br)c2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982728 555188974 /nfs/dbraw/zinc/18/89/74/555188974.db2.gz FKJGPXWIFSSCQJ-AUEPDCJTSA-N -2 1 604.664 5.726 40 30 KKEBML [O-]C(c1ccc(Oc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F ZINC000095742828 553712359 /nfs/dbraw/zinc/71/23/59/553712359.db2.gz PRBPSTYDUVSNOK-UHFFFAOYSA-N -2 1 502.251 6.103 40 30 KKEBML CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2ccc(Cl)c(C(=O)[O-])c2)[n-]1 ZINC000100988281 554549122 /nfs/dbraw/zinc/54/91/22/554549122.db2.gz FDMBANJUNUMSAL-UHFFFAOYSA-N -2 1 520.114 7.466 40 30 KKEBML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@@H](C)[C@@H]3C=C ZINC000256504885 572305634 /nfs/dbraw/zinc/30/56/34/572305634.db2.gz KREANUBPTYTXIE-YYWHXJBOSA-N -2 1 564.686 5.047 40 30 in-vitro KKEBML Cc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])c3[O-])oc2cc1C ZINC000100936353 554530425 /nfs/dbraw/zinc/53/04/25/554530425.db2.gz LMJDRVKERSBBGS-VWJSQJICSA-N -2 1 561.863 8.280 40 30 KKEBML