smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000038831751 569808613 /nfs/dbraw/zinc/80/86/13/569808613.db2.gz KUZHOHBVNMFDFG-UHFFFAOYSA-N 1 3 453.630 5.161 40 0 JKABHO C[N@H+](Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128060 /nfs/dbraw/zinc/12/80/60/570128060.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 1 3 471.620 5.376 40 0 JKABHO C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128061 /nfs/dbraw/zinc/12/80/61/570128061.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 1 3 471.620 5.376 40 0 JKABHO CC(C)Oc1ccc([C@H]2CN(Cc3cccc(OCc4cccnc4)c3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257303815 570139485 /nfs/dbraw/zinc/13/94/85/570139485.db2.gz SIVCXHXUXAEHSY-MPFGFTFXSA-N 1 3 457.618 5.025 40 0 JKABHO CC(C)Oc1ccc([C@H]2C[N@H+](Cc3cccc(OCc4cccnc4)c3)[C@@H]3CCNC[C@@H]32)cc1 ZINC000257303815 570139486 /nfs/dbraw/zinc/13/94/86/570139486.db2.gz SIVCXHXUXAEHSY-MPFGFTFXSA-N 1 3 457.618 5.025 40 0 JKABHO CC(C)Oc1ccc([C@H]2C[N@@H+](Cc3cccc(OCc4cccnc4)c3)[C@@H]3CCNC[C@@H]32)cc1 ZINC000257303815 570139487 /nfs/dbraw/zinc/13/94/87/570139487.db2.gz SIVCXHXUXAEHSY-MPFGFTFXSA-N 1 3 457.618 5.025 40 0 JKABHO CCOc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688544 520711300 /nfs/dbraw/zinc/71/13/00/520711300.db2.gz NWHOPYSNLJUZFG-UHFFFAOYSA-N 1 3 490.269 5.775 40 0 JKABHO COc1ccc(/C(Cl)=C(\c2ccc(OCCN(C)C)cc2)c2ccc(OCC[NH+](C)C)cc2)cc1 ZINC000001629226 553981178 /nfs/dbraw/zinc/98/11/78/553981178.db2.gz MFBJLNLSBLFKHM-UHFFFAOYSA-N 1 3 495.063 5.731 40 0 JKABHO COc1ccc(/C(Cl)=C(/c2ccc(OCCN(C)C)cc2)c2ccc(OCC[NH+](C)C)cc2)cc1 ZINC000001629226 553981181 /nfs/dbraw/zinc/98/11/81/553981181.db2.gz MFBJLNLSBLFKHM-UHFFFAOYSA-N 1 3 495.063 5.731 40 0 JKABHO CC[NH+](CC)CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)NCc1ccccc1 ZINC000001595214 553980154 /nfs/dbraw/zinc/98/01/54/553980154.db2.gz LIDPMJYLACTNTF-LJAQVGFWSA-N 1 3 452.642 6.634 40 0 JKABHO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224687803 569953592 /nfs/dbraw/zinc/95/35/92/569953592.db2.gz VDINEFFYCQJTBW-UHFFFAOYSA-N 1 3 495.711 6.057 40 0 JKABHO COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000257231124 570117374 /nfs/dbraw/zinc/11/73/74/570117374.db2.gz GFJHFBMFISWNOG-UHFFFAOYSA-N 1 3 493.475 5.528 40 0 JKABHO CCOc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688432 520711472 /nfs/dbraw/zinc/71/14/72/520711472.db2.gz NKCAZVQMTRDPQO-UHFFFAOYSA-N 1 3 455.824 5.122 40 0 JKABHO CCOc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000016688658 520712373 /nfs/dbraw/zinc/71/23/73/520712373.db2.gz MUGTYRVBVVACEX-UHFFFAOYSA-N 1 3 455.824 5.122 40 0 JKABHO CCCC(CC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001646557 553981396 /nfs/dbraw/zinc/98/13/96/553981396.db2.gz DPTCMMDXTIEGIB-UHFFFAOYSA-N 1 3 484.604 5.338 40 0 JKABHO CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(N(C)C)cc21 ZINC000005208922 554487184 /nfs/dbraw/zinc/48/71/84/554487184.db2.gz NISGBOWRPWBUSX-FFXXTYGZSA-N 1 3 465.085 7.047 40 0 JKABHO CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2ccc(N(C)C)cc21 ZINC000017042003 556208759 /nfs/dbraw/zinc/20/87/59/556208759.db2.gz NISGBOWRPWBUSX-MQGIHEMASA-N 1 3 465.085 7.047 40 0 JKABHO COc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016163127 522447036 /nfs/dbraw/zinc/44/70/36/522447036.db2.gz XZRONFHUIPEOIE-UHFFFAOYSA-N 1 3 476.242 5.385 40 0 JKABHO CCN(CC)Cc1cc(Nc2nc3ccccc3c(NC3CCC([NH+](C)C)CC3)n2)ccc1OC ZINC000001702358 553983740 /nfs/dbraw/zinc/98/37/40/553983740.db2.gz LIEVNPIITNTMRV-UHFFFAOYSA-N 1 3 476.669 5.509 40 0 JKABHO CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)nc2ccc(N(C)C)cc21 ZINC000008642510 569592426 /nfs/dbraw/zinc/59/24/26/569592426.db2.gz NISGBOWRPWBUSX-OKULMJQMSA-N 1 3 465.085 7.047 40 0 JKABHO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224792693 569957852 /nfs/dbraw/zinc/95/78/52/569957852.db2.gz AHTHXEIEKIAKIW-UHFFFAOYSA-N 1 3 481.684 5.667 40 0 JKABHO CCCC(CCC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001646552 553981565 /nfs/dbraw/zinc/98/15/65/553981565.db2.gz VAKZBAMTXDRZJJ-UHFFFAOYSA-N 1 3 498.631 5.728 40 0 JKABHO Cc1cc(N)c2cc(NC(=O)CCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000001848309 553995836 /nfs/dbraw/zinc/99/58/36/553995836.db2.gz PRYFGUUPFGBGDL-UHFFFAOYSA-N 1 3 470.577 5.092 40 0 JKABHO CC[NH+](CC)CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)NCc1ccccc1 ZINC000016943654 556181973 /nfs/dbraw/zinc/18/19/73/556181973.db2.gz LIDPMJYLACTNTF-GDLZYMKVSA-N 1 3 452.642 6.634 40 0 JKABHO CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21 ZINC000008602475 562945877 /nfs/dbraw/zinc/94/58/77/562945877.db2.gz JRVWIILYWSBUMC-XHYUFEOFSA-N 1 3 475.633 5.113 40 0 in-vitro JKABHO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224526697 569947246 /nfs/dbraw/zinc/94/72/46/569947246.db2.gz URNLOJWTXLMFNU-UHFFFAOYSA-N 1 3 495.711 6.057 40 0 JKABHO COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)CC1 ZINC000257223132 570115029 /nfs/dbraw/zinc/11/50/29/570115029.db2.gz DWALIISDPOTCPC-UHFFFAOYSA-N 1 3 482.709 5.861 40 0 JKABHO C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCC[NH2+]2 ZINC000257335066 570148967 /nfs/dbraw/zinc/14/89/67/570148967.db2.gz YINVRNXMPFFUOL-YCVJPRETSA-N 1 3 461.650 5.039 40 0 JKABHO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000038831742 569808610 /nfs/dbraw/zinc/80/86/10/569808610.db2.gz UMXUMEHTLFLLKL-UHFFFAOYSA-N 1 3 453.630 5.161 40 0 JKABHO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224507031 569946631 /nfs/dbraw/zinc/94/66/31/569946631.db2.gz KKLLVYOEWJWMEQ-UHFFFAOYSA-N 1 3 481.684 5.667 40 0 JKABHO COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000257330903 570147876 /nfs/dbraw/zinc/14/78/76/570147876.db2.gz XQMVKMBRFWVKPE-UHFFFAOYSA-N 1 3 466.666 5.228 40 0 JKABHO CCN(CC)CCC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1 ZINC000257341846 570150911 /nfs/dbraw/zinc/15/09/11/570150911.db2.gz ZMDWAGUGXPIKMN-LEZVCQOQSA-N 1 3 465.657 5.201 40 0 JKABHO Cc1cc(N)c2cc(NC(=O)CCCCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000001848340 553995825 /nfs/dbraw/zinc/99/58/25/553995825.db2.gz MEZGREBLRWSMHB-UHFFFAOYSA-N 1 3 498.631 5.872 40 0 JKABHO CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21 ZINC000003954386 554471659 /nfs/dbraw/zinc/47/16/59/554471659.db2.gz JRVWIILYWSBUMC-PRUVNFMMSA-N 1 3 475.633 5.113 40 0 biogenic,in-vitro JKABHO CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(N(C)C)cc21 ZINC000005208924 554487120 /nfs/dbraw/zinc/48/71/20/554487120.db2.gz NISGBOWRPWBUSX-NKSQBSFPSA-N 1 3 465.085 7.047 40 0 JKABHO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224628403 569951422 /nfs/dbraw/zinc/95/14/22/569951422.db2.gz ZGMGKWZUWGPTMS-UHFFFAOYSA-N 1 3 481.684 5.667 40 0 JKABHO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000224806976 569958415 /nfs/dbraw/zinc/95/84/15/569958415.db2.gz HSTIGTQUTVMUST-UHFFFAOYSA-N 1 3 453.630 5.161 40 0 JKABHO