smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=[NH+]C[C@@H](C)CN5)cc4)cc3)cc2)=[NH+]C1 ZINC000001562212 551684319 /nfs/dbraw/zinc/68/43/19/551684319.db2.gz OTQSNDSCQVPOGB-UHFFFAOYSA-N 2 0 508.626 4.163 40 0 KIABRP O=C(Nc1cccc(C2=[NH+]CCN2)c1)c1ccc2cc(C(=O)Nc3cccc(C4=[NH+]CCN4)c3)ccc2c1 ZINC000001689092 551689415 /nfs/dbraw/zinc/68/94/15/551689415.db2.gz SVVYKENJARDEEJ-UHFFFAOYSA-N 2 0 502.578 4.044 40 0 KIABRP O=C(Nc1ccc(C2=[NH+]CCN2)c(Cl)c1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)c(Cl)c2)cc1 ZINC000001689095 551689328 /nfs/dbraw/zinc/68/93/28/551689328.db2.gz WOHUTKXLKZRWGP-UHFFFAOYSA-N 2 0 521.408 4.198 40 0 KIABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cc(Cl)c(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1Cl ZINC000001689504 551689290 /nfs/dbraw/zinc/68/92/90/551689290.db2.gz QYYAIUPGNYDNLW-UHFFFAOYSA-N 2 0 521.408 4.198 40 0 KIABRP C[C@H]1C[NH+]=C(Cc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CC5=[NH+]C[C@H](C)N5)cc4)cc3)cc2)N1 ZINC000001696457 551689711 /nfs/dbraw/zinc/68/97/11/551689711.db2.gz MOKQEWUFEJKCJL-PMACEKPBSA-N 2 0 508.626 4.057 40 0 KIABRP C[C@@H]1C[NH+]=C(Cc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CC5=[NH+]C[C@H](C)N5)cc4)cc3)cc2)N1 ZINC000001696458 551689532 /nfs/dbraw/zinc/68/95/32/551689532.db2.gz MOKQEWUFEJKCJL-BGYRXZFFSA-N 2 0 508.626 4.057 40 0 KIABRP C[C@@H]1C[NH+]=C(Cc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CC5=[NH+]C[C@@H](C)N5)cc4)cc3)cc2)N1 ZINC000001696460 551689588 /nfs/dbraw/zinc/68/95/88/551689588.db2.gz MOKQEWUFEJKCJL-WOJBJXKFSA-N 2 0 508.626 4.057 40 0 KIABRP C[n+]1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1 ZINC000001698594 551689634 /nfs/dbraw/zinc/68/96/34/551689634.db2.gz NAZQQLGRKVGZBM-UHFFFAOYSA-P 2 0 586.652 4.345 40 0 KIABRP O=C(Nc1ccc(CC2=[NH+]CCCN2)cc1)c1ccc(C(=O)Nc2ccc(CC3=[NH+]CCCN3)cc2)cc1 ZINC000001698597 551689627 /nfs/dbraw/zinc/68/96/27/551689627.db2.gz FWZZMBIMPBJBRG-UHFFFAOYSA-N 2 0 508.626 4.060 40 0 KIABRP C[n+]1ccc(NC(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(C(=O)Nc5cc[n+](C)cc5)cc4)c3)cc2)cc1 ZINC000001699315 551689985 /nfs/dbraw/zinc/68/99/85/551689985.db2.gz BLMUIDYCYXRYLU-UHFFFAOYSA-P 2 0 586.652 4.345 40 0 KIABRP CN1CC[NH+]=C1c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(C4=[NH+]CCN4C)cc3)cc2)cc1 ZINC000001713828 551690356 /nfs/dbraw/zinc/69/03/56/551690356.db2.gz AOLWSCIWKOJZSV-UHFFFAOYSA-N 2 0 510.602 4.359 40 0 KIABRP CN1CC[NH+]=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=[NH+]CCN4C)cc3)c(Cl)c2)cc1 ZINC000001752317 551693370 /nfs/dbraw/zinc/69/33/70/551693370.db2.gz UQKYXMSTVRSURK-UHFFFAOYSA-N 2 0 515.017 4.229 40 0 KIABRP C[C@@]1(O)N(CCCCCCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000003672494 552412825 /nfs/dbraw/zinc/41/28/25/552412825.db2.gz WTQVLCFBHIVKJD-NSOVKSMOSA-N 2 0 566.784 4.227 40 0 KIABRP C[C@]1(O)N(CCCCCCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000003672495 552412757 /nfs/dbraw/zinc/41/27/57/552412757.db2.gz WTQVLCFBHIVKJD-HNRBIFIRSA-N 2 0 566.784 4.227 40 0 KIABRP C[C@]1(O)N(CCCCCCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000003672497 552412867 /nfs/dbraw/zinc/41/28/67/552412867.db2.gz WTQVLCFBHIVKJD-VSGBNLITSA-N 2 0 566.784 4.227 40 0 KIABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCCOC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004537655 552464618 /nfs/dbraw/zinc/46/46/18/552464618.db2.gz NCZVPPQNKRNVCB-UHFFFAOYSA-N 2 0 586.686 4.481 40 0 KIABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCCOCCOC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004537656 552464567 /nfs/dbraw/zinc/46/45/67/552464567.db2.gz XJVYDSWNWUMXAO-UHFFFAOYSA-N 2 0 630.739 4.498 40 0 KIABRP O=C(/C=C/c1ccc(/C=C\C(=O)Nc2cccc(C3=[NH+]CCCN3)c2)cc1)Nc1cccc(C2=[NH+]CCCN2)c1 ZINC000004896665 552489041 /nfs/dbraw/zinc/48/90/41/552489041.db2.gz BHHOFYJIOVSJNU-VCFJNTAESA-N 2 0 532.648 4.470 40 0 KIABRP O=C(NCC[NH+]1CCCCC1)Nc1ccc(Cc2ccc(NC(=O)NCC[NH+]3CCCCC3)cc2)cc1 ZINC000016401920 553562828 /nfs/dbraw/zinc/56/28/28/553562828.db2.gz GSBSCDYWFBZFQS-UHFFFAOYSA-N 2 0 506.695 4.492 40 0 KIABRP CC[NH+](CC)CCCNC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)NCCC[NH+](CC)CC)c1 ZINC000019015446 553612307 /nfs/dbraw/zinc/61/23/07/553612307.db2.gz LCOPOJPTURNSAR-UHFFFAOYSA-N 2 0 504.764 4.219 40 0 KIABRP C[NH+](C)CCc1c[nH]c2ccc(Cc3[nH]c4ccc(CS(=O)(=O)N5CCCC5)cc4c3CC[NH+](C)C)cc12 ZINC000065734163 554527270 /nfs/dbraw/zinc/52/72/70/554527270.db2.gz VDRAYCJVAGIHOY-UHFFFAOYSA-N 2 0 535.758 4.374 40 0 in-vitro KIABRP C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)CCCC1 ZINC000097978420 717141929 /nfs/dbraw/zinc/14/19/29/717141929.db2.gz VTDXVFMLLBDIRR-NTWSACJYSA-N 2 0 529.786 4.408 40 0 KIABRP CC[NH+](CC)CCCNC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)NCCC[NH+](CC)CC)[C@H]1c1ccccc1 ZINC000102436029 554928083 /nfs/dbraw/zinc/92/80/83/554928083.db2.gz IYZPSUJHWSHYPW-AOPYLASSSA-N 2 0 520.762 4.496 40 0 KIABRP [NH3+]CCCCCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)CCCCC[NH3+])cc1OCCOCCO2 ZINC000103875935 571368407 /nfs/dbraw/zinc/36/84/07/571368407.db2.gz VXKURKQGDFXLLR-UHFFFAOYSA-N 2 0 586.726 4.352 40 0 KIABRP O=C(/C=C\c1ccc(/C=C\C(=O)Nc2cccc(C3=[NH+]CCCN3)c2)cc1)Nc1cccc(C2=[NH+]CCCN2)c1 ZINC000104051059 571371788 /nfs/dbraw/zinc/37/17/88/571371788.db2.gz BHHOFYJIOVSJNU-VMNXYWKNSA-N 2 0 532.648 4.470 40 0 KIABRP O=C(/C=C/c1ccc(/C=C/C(=O)Nc2cccc(C3=[NH+]CCCN3)c2)cc1)Nc1cccc(C2=[NH+]CCCN2)c1 ZINC000104051067 571371841 /nfs/dbraw/zinc/37/18/41/571371841.db2.gz BHHOFYJIOVSJNU-WXUKJITCSA-N 2 0 532.648 4.470 40 0 KIABRP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c7[C@@H]6C(=O)OC)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000238809144 572188485 /nfs/dbraw/zinc/18/84/85/572188485.db2.gz KPPBSXVQPGVPRR-GNOSTTNBSA-N 2 0 810.989 4.182 40 0 KIABRP C[NH+]1CCC(NC(=O)c2ccc(-c3c[nH]nc3[C@@H]3CCC[N@H+](CCOCc4ccccc4)C3)cc2)CC1 ZINC000257254758 572311537 /nfs/dbraw/zinc/31/15/37/572311537.db2.gz KENORUAGOCCKOI-AREMUKBSSA-N 2 0 501.675 4.297 40 0 KIABRP C[NH+]1CCC(NC(=O)c2ccc(-c3c[nH]nc3[C@H]3CCC[N@H+](CCOCc4ccccc4)C3)cc2)CC1 ZINC000257254759 572311509 /nfs/dbraw/zinc/31/15/09/572311509.db2.gz KENORUAGOCCKOI-SANMLTNESA-N 2 0 501.675 4.297 40 0 KIABRP C[NH+]1CCC(NC(=O)c2cccc(-c3c[nH]nc3[C@@H]3CCC[N@H+](CCOCc4ccccc4)C3)c2)CC1 ZINC000257270874 572312992 /nfs/dbraw/zinc/31/29/92/572312992.db2.gz MVZQKQRWWXSANR-AREMUKBSSA-N 2 0 501.675 4.297 40 0 KIABRP C[NH+]1CCC(NC(=O)c2cccc(-c3c[nH]nc3[C@H]3CCC[N@H+](CCOCc4ccccc4)C3)c2)CC1 ZINC000257270875 572312978 /nfs/dbraw/zinc/31/29/78/572312978.db2.gz MVZQKQRWWXSANR-SANMLTNESA-N 2 0 501.675 4.297 40 0 KIABRP Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)ccc1Cl ZINC000257282220 572314113 /nfs/dbraw/zinc/31/41/13/572314113.db2.gz OSXXXARZTPRLOM-PMERELPUSA-N 2 0 544.136 4.499 40 0 KIABRP Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)ccc1Cl ZINC000257282221 572314041 /nfs/dbraw/zinc/31/40/41/572314041.db2.gz OSXXXARZTPRLOM-SSEXGKCCSA-N 2 0 544.136 4.499 40 0 KIABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2C[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CC[NH+]6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@]4(C1)[C@@H]23 ZINC000257444686 572322480 /nfs/dbraw/zinc/32/24/80/572322480.db2.gz IIMPGJMHQMBXKL-GLIYDQRUSA-N 2 0 718.895 4.162 40 0 KIABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2C[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CC[NH+]6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000257444687 572322446 /nfs/dbraw/zinc/32/24/46/572322446.db2.gz IIMPGJMHQMBXKL-NJGXCASLSA-N 2 0 718.895 4.162 40 0 KIABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2C[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CC[NH+]6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@@]4(C1)[C@@H]23 ZINC000257444688 572322487 /nfs/dbraw/zinc/32/24/87/572322487.db2.gz IIMPGJMHQMBXKL-PCLZFTECSA-N 2 0 718.895 4.162 40 0 KIABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2C[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CC[NH+]6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@@]4(C1)[C@H]23 ZINC000257444689 572322434 /nfs/dbraw/zinc/32/24/34/572322434.db2.gz IIMPGJMHQMBXKL-VQOKUPHYSA-N 2 0 718.895 4.162 40 0 KIABRP