smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+]1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000000897382 132223751 /nfs/dbraw/zinc/22/37/51/132223751.db2.gz BLSQLHNBWJLIBQ-ZEQKJWHPSA-N 1 0 532.472 4.463 40 10 in-vitro KICBRO CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000003873934 552421408 /nfs/dbraw/zinc/42/14/08/552421408.db2.gz BLSQLHNBWJLIBQ-JYFHCDHNSA-N 1 0 532.472 4.463 40 10 in-vitro KICBRO CC(C)[NH+]1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000003873935 552421389 /nfs/dbraw/zinc/42/13/89/552421389.db2.gz BLSQLHNBWJLIBQ-BVAGGSTKSA-N 1 0 532.472 4.463 40 10 in-vitro KICBRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000008819045 553153702 /nfs/dbraw/zinc/15/37/02/553153702.db2.gz UARIPOQXVOCBRC-XLNRJJMWSA-N 1 0 528.675 4.127 40 10 KICBRO C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1 ZINC000008820435 553155436 /nfs/dbraw/zinc/15/54/36/553155436.db2.gz NMUOAYWPWQMZPQ-DDIODMMUSA-N 1 0 509.653 4.191 40 10 KICBRO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)Nc2ccc(C(=O)OCC[NH+](C)C)cc2)C1=O ZINC000008820634 553155619 /nfs/dbraw/zinc/15/56/19/553155619.db2.gz DNDKZWJXTXIFJP-RCYLNMRYSA-N 1 0 509.653 4.191 40 10 KICBRO COc1cccc([C@@H](c2cc3c(cc2O)OCO3)N2CC[NH+]([C@@H](c3cccc(OC)c3O)c3cc4c(cc3O)OCO4)CC2)c1O ZINC000022859554 553762233 /nfs/dbraw/zinc/76/22/33/553762233.db2.gz NPBGZKJUMNQJMP-ACHIHNKUSA-N 1 0 630.650 4.480 40 10 KICBRO COc1cccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCN([C@H](c3cccc(OC)c3O)c3cc4c(cc3O)OCO4)CC2)c1O ZINC000022859555 553762186 /nfs/dbraw/zinc/76/21/86/553762186.db2.gz NPBGZKJUMNQJMP-MEKGRNQZSA-N 1 0 630.650 4.480 40 10 KICBRO COc1cccc([C@H](c2cc3c(cc2O)OCO3)N2CC[NH+]([C@H](c3cccc(OC)c3O)c3cc4c(cc3O)OCO4)CC2)c1O ZINC000022859557 553762278 /nfs/dbraw/zinc/76/22/78/553762278.db2.gz NPBGZKJUMNQJMP-ROJLCIKYSA-N 1 0 630.650 4.480 40 10 KICBRO CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)OCC[NH+](CC)CC)cc3)C2=O)cc1 ZINC000101002562 554553113 /nfs/dbraw/zinc/55/31/13/554553113.db2.gz DZLYEFLIJCGRIB-QJOMJCCJSA-N 1 0 541.695 4.424 40 10 KICBRO COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1OC ZINC000101005600 554553769 /nfs/dbraw/zinc/55/37/69/554553769.db2.gz IDZPLEJOFRRQSN-QJOMJCCJSA-N 1 0 557.694 4.042 40 10 KICBRO COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)CC2)cc1 ZINC000101531986 554794770 /nfs/dbraw/zinc/79/47/70/554794770.db2.gz DZIHQLDDFIQXNK-UHFFFAOYSA-N 1 0 614.150 4.016 40 10 KICBRO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)CC1 ZINC000103761614 555471569 /nfs/dbraw/zinc/47/15/69/555471569.db2.gz LTNKDMAMIDOPPN-UHFFFAOYSA-N 1 0 527.606 4.095 40 10 KICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000223213000 571445918 /nfs/dbraw/zinc/44/59/18/571445918.db2.gz UIGWRYPKELIHSM-VSGBNLITSA-N 1 0 518.731 4.250 40 10 KICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000223213064 571445892 /nfs/dbraw/zinc/44/58/92/571445892.db2.gz UIGWRYPKELIHSM-IZLXSDGUSA-N 1 0 518.731 4.250 40 10 KICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000223213126 571445912 /nfs/dbraw/zinc/44/59/12/571445912.db2.gz UIGWRYPKELIHSM-WUFINQPMSA-N 1 0 518.731 4.250 40 10 KICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000223213173 571445917 /nfs/dbraw/zinc/44/59/17/571445917.db2.gz UIGWRYPKELIHSM-NSOVKSMOSA-N 1 0 518.731 4.250 40 10 KICBRO COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223231698 571448193 /nfs/dbraw/zinc/44/81/93/571448193.db2.gz UQPJPSJATFUGHT-JWQCQUIFSA-N 1 0 508.648 4.330 40 10 KICBRO COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223231752 571448218 /nfs/dbraw/zinc/44/82/18/571448218.db2.gz UQPJPSJATFUGHT-RPBOFIJWSA-N 1 0 508.648 4.330 40 10 KICBRO COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223231809 571448267 /nfs/dbraw/zinc/44/82/67/571448267.db2.gz UQPJPSJATFUGHT-LOSJGSFVSA-N 1 0 508.648 4.330 40 10 KICBRO COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223231864 571448233 /nfs/dbraw/zinc/44/82/33/571448233.db2.gz UQPJPSJATFUGHT-DQEYMECFSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c([N+](=O)[O-])c1 ZINC000223231941 571448241 /nfs/dbraw/zinc/44/82/41/571448241.db2.gz MBDZCFLJOCDZLL-JWQCQUIFSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c([N+](=O)[O-])c1 ZINC000223231990 571448222 /nfs/dbraw/zinc/44/82/22/571448222.db2.gz MBDZCFLJOCDZLL-RPBOFIJWSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c([N+](=O)[O-])c1 ZINC000223232047 571448249 /nfs/dbraw/zinc/44/82/49/571448249.db2.gz MBDZCFLJOCDZLL-LOSJGSFVSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c([N+](=O)[O-])c1 ZINC000223232103 571448343 /nfs/dbraw/zinc/44/83/43/571448343.db2.gz MBDZCFLJOCDZLL-DQEYMECFSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232915 571448368 /nfs/dbraw/zinc/44/83/68/571448368.db2.gz HNAWRFWRRJJIEY-JWQCQUIFSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223232976 571448437 /nfs/dbraw/zinc/44/84/37/571448437.db2.gz HNAWRFWRRJJIEY-RPBOFIJWSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233040 571448399 /nfs/dbraw/zinc/44/83/99/571448399.db2.gz HNAWRFWRRJJIEY-LOSJGSFVSA-N 1 0 508.648 4.330 40 10 KICBRO COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223233092 571448445 /nfs/dbraw/zinc/44/84/45/571448445.db2.gz HNAWRFWRRJJIEY-DQEYMECFSA-N 1 0 508.648 4.330 40 10 KICBRO Cc1ccc(O)c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257326762 572318471 /nfs/dbraw/zinc/31/84/71/572318471.db2.gz WYMXANSSNVLHGN-MUUNZHRXSA-N 1 0 500.083 4.488 40 10 KICBRO Cc1ccc(O)c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257326763 572318455 /nfs/dbraw/zinc/31/84/55/572318455.db2.gz WYMXANSSNVLHGN-NDEPHWFRSA-N 1 0 500.083 4.488 40 10 KICBRO CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408532169 572178735 /nfs/dbraw/zinc/17/87/35/572178735.db2.gz PVSBBBRHQOBCHR-QINSGFPZSA-N 1 0 500.390 4.046 40 10 KICBRO CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408535607 572189158 /nfs/dbraw/zinc/18/91/58/572189158.db2.gz UAOQURJZOAJAKU-LGMDPLHJSA-N 1 0 538.450 4.118 40 10 KICBRO