smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000008819689 553154487 /nfs/dbraw/zinc/15/44/87/553154487.db2.gz VJPGJVYILQIDDC-NMWGTECJSA-N 1 0 525.696 4.805 40 10 KJCBRO C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1 ZINC000008820501 553155434 /nfs/dbraw/zinc/15/54/34/553155434.db2.gz YDGBEDYOBDYXJS-NGFKQFCPSA-N 1 0 523.680 4.581 40 10 KJCBRO Cn1ncc(N[N+](=O)c2cnn(C)c2C(=O)Nc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000013598756 553477395 /nfs/dbraw/zinc/47/73/95/553477395.db2.gz VDNZESPPIDEBRD-OVXWJCGASA-N 1 0 513.345 4.891 40 10 KJCBRO COc1ccc([C@H](NCC[NH2+][C@@H](c2ccc(OC)c(OC)c2)c2cc3c(cc2O)OCO3)c2cc3c(cc2O)OCO3)cc1OC ZINC000022859763 553762214 /nfs/dbraw/zinc/76/22/14/553762214.db2.gz URYLRAKDSCHUMZ-HEVIKAOCSA-N 1 0 632.666 4.648 40 10 KJCBRO COc1ccc([C@@H]([NH2+]CCN[C@@H](c2ccc(OC)c(OC)c2)c2cc3c(cc2O)OCO3)c2cc3c(cc2O)OCO3)cc1OC ZINC000022859765 553762205 /nfs/dbraw/zinc/76/22/05/553762205.db2.gz URYLRAKDSCHUMZ-AQOUDTPCSA-N 1 0 632.666 4.648 40 10 KJCBRO COc1ccc([C@@H](NCC[NH2+][C@H](c2ccc(OC)c(OC)c2)c2cc3c(cc2O)OCO3)c2cc3c(cc2O)OCO3)cc1OC ZINC000022859767 553762218 /nfs/dbraw/zinc/76/22/18/553762218.db2.gz URYLRAKDSCHUMZ-KKLWWLSJSA-N 1 0 632.666 4.648 40 10 KJCBRO O=[N+]([O-])c1cc([C@@H](Nc2ccccn2)n2nnc3ccccc32)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000059488686 554398202 /nfs/dbraw/zinc/39/82/02/554398202.db2.gz JOVUISLTIAWDDM-LJAQVGFWSA-N 1 0 520.597 4.716 40 10 KJCBRO O=[N+]([O-])c1cc([C@H](Nc2ccccn2)n2nnc3ccccc32)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000059488687 554398179 /nfs/dbraw/zinc/39/81/79/554398179.db2.gz JOVUISLTIAWDDM-GDLZYMKVSA-N 1 0 520.597 4.716 40 10 KJCBRO C/C=C(\C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000082186460 553675427 /nfs/dbraw/zinc/67/54/27/553675427.db2.gz MFTJRTUKCOVIMD-BYGRHIMGSA-N 1 0 688.818 4.678 40 10 in-vitro KJCBRO C/C=C(\C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000082186463 553675485 /nfs/dbraw/zinc/67/54/85/553675485.db2.gz MFTJRTUKCOVIMD-MBWDVDNASA-N 1 0 688.818 4.678 40 10 in-vitro KJCBRO C/C=C(/C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000085840853 553687092 /nfs/dbraw/zinc/68/70/92/553687092.db2.gz MFTJRTUKCOVIMD-SQOCNNSZSA-N 1 0 688.818 4.678 40 10 KJCBRO C/C=C(/C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000085840857 553687191 /nfs/dbraw/zinc/68/71/91/553687191.db2.gz MFTJRTUKCOVIMD-MUTQFMDTSA-N 1 0 688.818 4.678 40 10 KJCBRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)cc1 ZINC000101002689 554553119 /nfs/dbraw/zinc/55/31/19/554553119.db2.gz RQSOHBDQUMHGHQ-CLCOLTQESA-N 1 0 555.722 4.814 40 10 KJCBRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 ZINC000101003287 554553345 /nfs/dbraw/zinc/55/33/45/554553345.db2.gz KQPDCWPZYXMWFS-XLNRJJMWSA-N 1 0 529.659 4.554 40 10 KJCBRO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1 ZINC000101006674 554554373 /nfs/dbraw/zinc/55/43/73/554554373.db2.gz GTKDFGPRYAXTNK-CLCOLTQESA-N 1 0 555.722 4.814 40 10 KJCBRO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1OC ZINC000101006830 554554590 /nfs/dbraw/zinc/55/45/90/554554590.db2.gz RYSOBKPUWWHILF-PLRJNAJWSA-N 1 0 585.748 4.823 40 10 KJCBRO C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000101007002 554554795 /nfs/dbraw/zinc/55/47/95/554554795.db2.gz VSOOHXMHOCJJQE-ULJHMMPZSA-N 1 0 569.705 4.534 40 10 KJCBRO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1 ZINC000101007138 554554983 /nfs/dbraw/zinc/55/49/83/554554983.db2.gz CKMGFUUWAJEMPI-CLCOLTQESA-N 1 0 583.732 4.592 40 10 KJCBRO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)OCC[NH+](C)C)cc2)C1=O ZINC000101007779 554555682 /nfs/dbraw/zinc/55/56/82/554555682.db2.gz SFCHJDNGJXFQLD-SQYPFMSLSA-N 1 0 537.707 4.971 40 10 KJCBRO CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408527315 572159694 /nfs/dbraw/zinc/15/96/94/572159694.db2.gz DIBNLFMVOZQNJT-KAMYIIQDSA-N 1 0 534.835 4.699 40 10 KJCBRO CC1=NN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C ZINC000408536045 572190236 /nfs/dbraw/zinc/19/02/36/572190236.db2.gz VKAQUFZHKYKYPA-HFTWOUSFSA-N 1 0 593.776 4.815 40 10 KJCBRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986757 1066747426 /nfs/dbraw/zinc/74/74/26/1066747426.db2.gz DKIIAWJGEGSWHK-HSZRJFAPSA-N 1 0 501.052 4.924 40 10 KJCBRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986758 1066294069 /nfs/dbraw/zinc/29/40/69/1066294069.db2.gz DKIIAWJGEGSWHK-QHCPKHFHSA-N 1 0 501.052 4.924 40 10 KJCBRO Cc1ccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000409007302 1066775146 /nfs/dbraw/zinc/77/51/46/1066775146.db2.gz NQQQDHVSVCHFKU-XHPQRKPJSA-N 1 0 555.660 4.712 40 10 KJCBRO C=C1[NH+]=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000409337330 1067064775 /nfs/dbraw/zinc/06/47/75/1067064775.db2.gz SOROQZRQTJALJN-HSZRJFAPSA-N 1 0 501.052 4.924 40 10 KJCBRO C=C1[NH+]=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000409337333 1067064729 /nfs/dbraw/zinc/06/47/29/1067064729.db2.gz SOROQZRQTJALJN-QHCPKHFHSA-N 1 0 501.052 4.924 40 10 KJCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 ZINC000585282632 1066388864 /nfs/dbraw/zinc/38/88/64/1066388864.db2.gz LXDYRYORKDQBHQ-AREMUKBSSA-N 1 0 509.474 4.629 40 10 KJCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@@](O)(COc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 ZINC000585282634 1066388645 /nfs/dbraw/zinc/38/86/45/1066388645.db2.gz LXDYRYORKDQBHQ-SANMLTNESA-N 1 0 509.474 4.629 40 10 KJCBRO COc1ccc(N2CCC(O)(C[NH+]3CCC(COc4ccc(Cl)c(Cl)c4)(OC)CC3)CC2)cc1 ZINC000585283120 1066388881 /nfs/dbraw/zinc/38/88/81/1066388881.db2.gz PWQLYDAKKMNIHW-UHFFFAOYSA-N 1 0 509.474 4.893 40 10 KJCBRO CC1(C)COCCC[C@H]2C[N@H+](Cc3ccc(O)c(O)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612129 1067200392 /nfs/dbraw/zinc/20/03/92/1067200392.db2.gz HHAKTVQDZURBRI-DPZBCOQUSA-N 1 0 552.703 4.778 40 10 KJCBRO CC(C)[NH+]1CCN(c2ccc(OCC3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC001560407603 1067205907 /nfs/dbraw/zinc/20/59/07/1067205907.db2.gz UAORRPHZPSXDEU-SANMLTNESA-N 1 0 531.464 4.626 40 10 KJCBRO