smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216803043 571598277 /nfs/dbraw/zinc/59/82/77/571598277.db2.gz WLUFMENHLXNVDK-UHFFFAOYSA-N 1 1 509.426 2.096 40 70 KEIBMO CCN(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216812313 571598420 /nfs/dbraw/zinc/59/84/20/571598420.db2.gz JUBGNKQVTNISTP-UHFFFAOYSA-N 1 1 523.453 2.486 40 70 KEIBMO CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216814212 571598746 /nfs/dbraw/zinc/59/87/46/571598746.db2.gz JLTWEQNWYZSNIU-UHFFFAOYSA-N 1 1 509.028 2.386 40 70 KEIBMO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1C ZINC000216815092 571598778 /nfs/dbraw/zinc/59/87/78/571598778.db2.gz NHDWCAWSPMQVMZ-UHFFFAOYSA-N 1 1 502.637 2.431 40 70 KEIBMO CCN(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000216816417 571598843 /nfs/dbraw/zinc/59/88/43/571598843.db2.gz XNWPNHGOUQKXMZ-UHFFFAOYSA-N 1 1 509.028 2.386 40 70 KEIBMO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216817635 571598726 /nfs/dbraw/zinc/59/87/26/571598726.db2.gz NUJXUUUKMMKMNB-INIZCTEOSA-N 1 1 509.028 2.432 40 70 KEIBMO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216817675 571598736 /nfs/dbraw/zinc/59/87/36/571598736.db2.gz NUJXUUUKMMKMNB-MRXNPFEDSA-N 1 1 509.028 2.432 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)CC2)cc1OC ZINC000216822073 571599302 /nfs/dbraw/zinc/59/93/02/571599302.db2.gz JXYUFBHHBGLJTB-UHFFFAOYSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000216822184 571599311 /nfs/dbraw/zinc/59/93/11/571599311.db2.gz FFNUHQYMWCSEDE-UHFFFAOYSA-N 1 1 500.621 2.122 40 70 KEIBMO COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)CC2)c1 ZINC000216822934 571599256 /nfs/dbraw/zinc/59/92/56/571599256.db2.gz NBIJQGNMXLUXTJ-UHFFFAOYSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)CC2)cc1C ZINC000216823251 571599258 /nfs/dbraw/zinc/59/92/58/571599258.db2.gz ZJIHDANVEJIFNC-UHFFFAOYSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000216823409 571599319 /nfs/dbraw/zinc/59/93/19/571599319.db2.gz QEBREXPQMPVRHL-UHFFFAOYSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1 ZINC000216823923 571599244 /nfs/dbraw/zinc/59/92/44/571599244.db2.gz VXDJHGKPXBUVSP-HXUWFJFHSA-N 1 1 500.621 2.122 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1 ZINC000216823961 571599236 /nfs/dbraw/zinc/59/92/36/571599236.db2.gz VXDJHGKPXBUVSP-FQEVSTJZSA-N 1 1 500.621 2.122 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1C ZINC000216824181 571599297 /nfs/dbraw/zinc/59/92/97/571599297.db2.gz WXPWIWDSQDJUJE-OAQYLSRUSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1C ZINC000216824217 571599230 /nfs/dbraw/zinc/59/92/30/571599230.db2.gz WXPWIWDSQDJUJE-NRFANRHFSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C1 ZINC000216825163 571599305 /nfs/dbraw/zinc/59/93/05/571599305.db2.gz DFDRRFPPBAGJBY-OAQYLSRUSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C1 ZINC000216825198 571599605 /nfs/dbraw/zinc/59/96/05/571599605.db2.gz DFDRRFPPBAGJBY-NRFANRHFSA-N 1 1 514.648 2.431 40 70 KEIBMO COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)c1 ZINC000216826068 571599507 /nfs/dbraw/zinc/59/95/07/571599507.db2.gz TXJDZEQGHRLIDL-HXUWFJFHSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)c1 ZINC000216826104 571599460 /nfs/dbraw/zinc/59/94/60/571599460.db2.gz TXJDZEQGHRLIDL-FQEVSTJZSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1OC ZINC000216826321 571599600 /nfs/dbraw/zinc/59/96/00/571599600.db2.gz HJJLPYYYYYWVTH-HXUWFJFHSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)C2)cc1OC ZINC000216826355 571599476 /nfs/dbraw/zinc/59/94/76/571599476.db2.gz HJJLPYYYYYWVTH-FQEVSTJZSA-N 1 1 530.647 2.131 40 70 KEIBMO COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000216828932 571599728 /nfs/dbraw/zinc/59/97/28/571599728.db2.gz ZRAJJKPILGTVPY-UHFFFAOYSA-N 1 1 518.611 2.261 40 70 KEIBMO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C1 ZINC000216829123 571599776 /nfs/dbraw/zinc/59/97/76/571599776.db2.gz UGASQNLJYBUTAG-LJQANCHMSA-N 1 1 518.611 2.261 40 70 KEIBMO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C1 ZINC000216829157 571599771 /nfs/dbraw/zinc/59/97/71/571599771.db2.gz UGASQNLJYBUTAG-IBGZPJMESA-N 1 1 518.611 2.261 40 70 KEIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)cc2)CC1 ZINC000216830221 571599839 /nfs/dbraw/zinc/59/98/39/571599839.db2.gz HSDYWLVPFNEMKI-UHFFFAOYSA-N 1 1 500.621 2.313 40 70 KEIBMO Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000216834867 571600127 /nfs/dbraw/zinc/60/01/27/571600127.db2.gz KYMDQRTZTTYOTD-UHFFFAOYSA-N 1 1 502.637 2.334 40 70 KEIBMO Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000216835440 571600098 /nfs/dbraw/zinc/60/00/98/571600098.db2.gz CHTYMYUCHGWLAF-UHFFFAOYSA-N 1 1 500.621 2.185 40 70 KEIBMO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216837329 571600210 /nfs/dbraw/zinc/60/02/10/571600210.db2.gz UGLGIWXXRWBWMI-UHFFFAOYSA-N 1 1 502.637 2.431 40 70 KEIBMO CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(Cl)c1 ZINC000216837752 571600290 /nfs/dbraw/zinc/60/02/90/571600290.db2.gz ABVLAEWHVZOAAB-UHFFFAOYSA-N 1 1 509.028 2.433 40 70 KEIBMO CC(C)Oc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000217366521 571601267 /nfs/dbraw/zinc/60/12/67/571601267.db2.gz DYCDENDPVZVNHK-LEWJYISDSA-N 1 1 506.603 2.334 40 70 KEIBMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@@]2(Cc3ccc(O)cc3)C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1 ZINC000217407298 571601362 /nfs/dbraw/zinc/60/13/62/571601362.db2.gz JPFCFKZUOCRZKN-BURCIIJTSA-N 1 1 526.593 2.481 40 70 KEIBMO O=c1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000217611757 571601870 /nfs/dbraw/zinc/60/18/70/571601870.db2.gz OBLBPEZLHUSAHF-FCHUYYIVSA-N 1 1 546.624 2.173 40 70 KEIBMO O=c1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000217611757 571601868 /nfs/dbraw/zinc/60/18/68/571601868.db2.gz OBLBPEZLHUSAHF-FCHUYYIVSA-N 1 1 546.624 2.173 40 70 KEIBMO COC(=O)COc1cccc([C@@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)c1 ZINC000218058554 571603240 /nfs/dbraw/zinc/60/32/40/571603240.db2.gz BPCKNTVJHJQZRE-JXHRLWIKSA-N 1 1 564.591 2.373 40 70 KEIBMO COC(=O)COc1cccc([C@@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)c1 ZINC000218058554 571603239 /nfs/dbraw/zinc/60/32/39/571603239.db2.gz BPCKNTVJHJQZRE-JXHRLWIKSA-N 1 1 564.591 2.373 40 70 KEIBMO COC(=O)COc1cccc([C@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)c1 ZINC000218058620 571603189 /nfs/dbraw/zinc/60/31/89/571603189.db2.gz BPCKNTVJHJQZRE-NOXFTYBFSA-N 1 1 564.591 2.373 40 70 KEIBMO COC(=O)COc1cccc([C@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)c1 ZINC000218058620 571603187 /nfs/dbraw/zinc/60/31/87/571603187.db2.gz BPCKNTVJHJQZRE-NOXFTYBFSA-N 1 1 564.591 2.373 40 70 KEIBMO