smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCCCCCCCCCCC[N+](C)(C)C)C2 ZINC000014947227 717111154 /nfs/dbraw/zinc/11/11/54/717111154.db2.gz YFOICIKINPJQRA-ZBQRRTSWSA-N 2 0 499.760 5.828 1 5 JKBFRP C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@H]1[C@@H]1CCC[N@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000073292426 717134149 /nfs/dbraw/zinc/13/41/49/717134149.db2.gz VCNWWPPKTLBCIZ-SKOIZEAASA-N 2 0 487.322 7.321 1 5 JKBFRP C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 ZINC000255983467 717172951 /nfs/dbraw/zinc/17/29/51/717172951.db2.gz KMLZVZXTJRRFSZ-NGQVCNFZSA-N 2 0 482.282 7.118 1 5 JKBFRP CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCCN(CC)C3)c3ccccc32)C1 ZINC000022863812 563017346 /nfs/dbraw/zinc/01/73/46/563017346.db2.gz MNKRQQBDUQTENM-DNQXCXABSA-N 2 0 458.694 5.141 1 5 JKBFRP CC[NH+](CC)CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027651955 563048704 /nfs/dbraw/zinc/04/87/04/563048704.db2.gz PXWNHHAYOMOVFV-GKPLWNPISA-N 2 0 461.613 6.116 1 5 JKBFRP CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OCc5ccccc5)cc4c3c(C)c21 ZINC000028226724 563058083 /nfs/dbraw/zinc/05/80/83/563058083.db2.gz HKOVEYITGDZXBW-UHFFFAOYSA-N 2 0 480.656 7.209 1 5 JKBFRP C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCC[C@@H]2CO)CCC[C@@H]1CO ZINC000028865219 717116297 /nfs/dbraw/zinc/11/62/97/717116297.db2.gz MYAGCAOZYJKPQU-FSOBKABBSA-N 2 0 454.784 5.650 1 5 JKBFRP COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCCCCCCCCC[N+](C)(C)C)C2 ZINC000014947226 717111335 /nfs/dbraw/zinc/11/13/35/717111335.db2.gz YJBQVJTYPHTADY-MIUCGUHXSA-N 2 0 471.706 5.048 1 5 JKBFRP C[N+]1(C[C@H](O)CCCCCc2ccccc2)CC[N+](C)(C[C@H](O)CCCCCc2ccccc2)CC1 ZINC000089470217 717137843 /nfs/dbraw/zinc/13/78/43/717137843.db2.gz YZOARLJSCAVKBT-UJTVJLQXSA-N 2 0 496.780 5.221 1 5 JKBFRP CC[N+](C)(CC)CCCOc1ccc2c(c1)C(=O)c1cc(OCCC[N+](C)(CC)CC)ccc1-2 ZINC000027469280 563044463 /nfs/dbraw/zinc/04/44/63/563044463.db2.gz UIIKODXSHKYVRC-UHFFFAOYSA-N 2 0 468.682 5.409 1 5 JKBFRP CCCC[NH+](CCCC)Cc1ccc2nc3ccc(C[NH+](CCCC)CCCC)cc3nc2c1 ZINC000032011117 563109219 /nfs/dbraw/zinc/10/92/19/563109219.db2.gz TUNSRTQUQLWKHR-UHFFFAOYSA-N 2 0 462.726 7.587 1 5 JKBFRP C[N@@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OCCCCCCCCCC[N+](C)(C)C)C1 ZINC000014947233 717111081 /nfs/dbraw/zinc/11/10/81/717111081.db2.gz CXCPABHZGCUHEL-MIUCGUHXSA-N 2 0 471.706 5.048 1 5 JKBFRP C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21 ZINC000042964214 717128527 /nfs/dbraw/zinc/12/85/27/717128527.db2.gz KGCZCAVBXYUHTB-UHFFFAOYSA-O 2 0 484.732 6.939 1 5 in-vivo JKBFRP C[N+](C)(C)[C@H]1Oc2c(cc3cc[nH+]c4cc[nH]c2c34)O[C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000205429716 717159705 /nfs/dbraw/zinc/15/97/05/717159705.db2.gz JMYHWMDDEZDVEJ-VWNXMTODSA-N 2 0 478.370 5.505 1 5 JKBFRP C[N@@+]1(CCCCCCCCCCCCCCCC[N@@+]2(C)CCC[C@H]2CO)CCC[C@H]1CO ZINC000253655909 717167003 /nfs/dbraw/zinc/16/70/03/717167003.db2.gz MYAGCAOZYJKPQU-GCXHJFECSA-N 2 0 454.784 5.650 1 5 JKBFRP C[N@@+]1(CCCCCCCCCCCCCCCC[N@@+]2(C)CCC[C@@H]2CO)CCC[C@@H]1CO ZINC000253655904 717167012 /nfs/dbraw/zinc/16/70/12/717167012.db2.gz MYAGCAOZYJKPQU-CSBHBGLHSA-N 2 0 454.784 5.650 1 5 JKBFRP C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 ZINC000253947057 717169081 /nfs/dbraw/zinc/16/90/81/717169081.db2.gz KMLZVZXTJRRFSZ-HLADLETHSA-N 2 0 482.282 7.118 1 5 JKBFRP CC[NH+](CC)CCOc1ccc2cc3ccc(OCC[NH+](CC)CC)c(Cl)c3nc2c1Cl ZINC000029412587 563103397 /nfs/dbraw/zinc/10/33/97/563103397.db2.gz KBRYAUAQFKOQFH-UHFFFAOYSA-N 2 0 478.464 6.136 1 5 JKBFRP C[N+](C)(C)CCCCCCCCCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000584905530 717185017 /nfs/dbraw/zinc/18/50/17/717185017.db2.gz VMVDKYYLBXQMAD-UHFFFAOYSA-N 2 0 483.724 7.302 1 5 in-vitro JKBFRP CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2 ZINC000009358260 562955904 /nfs/dbraw/zinc/95/59/04/562955904.db2.gz XXFYBCRYOMKRSF-UHFFFAOYSA-N 2 0 496.736 6.189 3 5 JKBFRP CC[NH+](CC)CCSc1cc(C)nc2c(C)c3nc(C)cc(SCC[NH+](CC)CC)c3cc12 ZINC000013554551 562973665 /nfs/dbraw/zinc/97/36/65/562973665.db2.gz XTLMAZQUHXTZFK-UHFFFAOYSA-N 2 0 484.779 6.576 1 5 JKBFRP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]\CCC[NH+]2CCCC2)cc1 ZINC000013884666 563004200 /nfs/dbraw/zinc/00/42/00/563004200.db2.gz RYFNFJVGAZQCQF-QVAGMWBUSA-N 2 0 473.624 6.261 1 5 JKBFRP CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@H]3CCCN(CC)C3)c3ccccc32)C1 ZINC000022863809 563017385 /nfs/dbraw/zinc/01/73/85/563017385.db2.gz MNKRQQBDUQTENM-PSWAGMNNSA-N 2 0 458.694 5.141 1 5 JKBFRP Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=[NH+]\CC2CC[NH2+]CC2)cc1 ZINC000027649079 563048491 /nfs/dbraw/zinc/04/84/91/563048491.db2.gz TYRMDPPVIZEGJT-CDSHQWRTSA-N 2 0 487.651 6.391 1 5 JKBFRP CC[NH+](CC)CC/[NH+]=c1\cc2n(-c3ccc(C)cc3)c3ccccc3nc-2cc1Nc1ccc(C)cc1 ZINC000027651284 563048627 /nfs/dbraw/zinc/04/86/27/563048627.db2.gz FLHOEGKUTCJNOO-PJJLUWSFSA-N 2 0 489.667 6.733 1 5 JKBFRP CC[N@@H+]1CCC[C@@H]1C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027653104 563048836 /nfs/dbraw/zinc/04/88/36/563048836.db2.gz DZFVFGGZJZYPHO-CMGJMWEPSA-N 2 0 473.624 6.259 1 5 JKBFRP O=C(Nc1ccccc1)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1 ZINC000028825003 563082061 /nfs/dbraw/zinc/08/20/61/563082061.db2.gz SQJLOAXUMCWUAR-UHFFFAOYSA-O 2 0 455.687 5.425 1 5 JKBFRP Cc1onc(-c2c3ccccc3cc3ccccc32)c1C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C ZINC000040863692 563150621 /nfs/dbraw/zinc/15/06/21/563150621.db2.gz XIDLHNCBYDKUQS-UHFFFAOYSA-N 2 0 472.633 5.302 1 5 JKBFRP O=[N+]([O-])c1ccc(C[NH2+]CCCCCC[NH2+]Cc2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21 ZINC000045193211 563176638 /nfs/dbraw/zinc/17/66/38/563176638.db2.gz GPZACDWYEZCYEE-UHFFFAOYSA-N 2 0 486.572 6.249 1 5 JKBFRP C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1[C@@H]1CCC[N@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000073292423 717134394 /nfs/dbraw/zinc/13/43/94/717134394.db2.gz VCNWWPPKTLBCIZ-JGQZTWHJSA-N 2 0 487.322 7.321 1 5 JKBFRP O=C(CC[NH+]1CCCCC1)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCCC4)cc3nc2c1 ZINC000003875056 562929731 /nfs/dbraw/zinc/92/97/31/562929731.db2.gz LOWHFCSBBFGECH-UHFFFAOYSA-N 2 0 487.648 5.017 1 5 JKBFRP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]\CCC[NH+]2CCCCC2)cc1 ZINC000027628284 563047497 /nfs/dbraw/zinc/04/74/97/563047497.db2.gz GTOIWFRRSQNKSX-PJJLUWSFSA-N 2 0 487.651 6.651 1 5 JKBFRP CC[N@@H+]1CCC[C@H]1C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027653107 563048802 /nfs/dbraw/zinc/04/88/02/563048802.db2.gz DZFVFGGZJZYPHO-PVLKXOFFSA-N 2 0 473.624 6.259 1 5 JKBFRP C[N@@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OCCCCCCCCCCCC[N+](C)(C)C)C1 ZINC000014947234 717111178 /nfs/dbraw/zinc/11/11/78/717111178.db2.gz VTSGPEONETVLBC-ZBQRRTSWSA-N 2 0 499.760 5.828 1 5 JKBFRP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]([N+](C)(C)c5ccccc5)CC[C@@]43C)[C@@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O ZINC000095562857 717139339 /nfs/dbraw/zinc/13/93/39/717139339.db2.gz CARCYENLLXMOQZ-BYJLRJPWSA-N 2 0 496.780 5.481 1 5 JKBFRP C[N@@+]1(CCCCCCCCCCCCCCCC[N@@+]2(C)CCC[C@H]2CO)CCC[C@@H]1CO ZINC000253655919 717167070 /nfs/dbraw/zinc/16/70/70/717167070.db2.gz MYAGCAOZYJKPQU-RLQUZOAZSA-N 2 0 454.784 5.650 1 5 JKBFRP C[N@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 ZINC000255983468 717173261 /nfs/dbraw/zinc/17/32/61/717173261.db2.gz KMLZVZXTJRRFSZ-QABMSTFYSA-N 2 0 482.282 7.118 1 5 JKBFRP CC[NH+](CC)CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccc(Cl)cc3nc-2cc1Nc1ccccc1 ZINC000027644419 563048233 /nfs/dbraw/zinc/04/82/33/563048233.db2.gz QGSSUWXJHCSXKR-WGPBWIAQSA-N 2 0 496.058 6.770 1 5 JKBFRP c1ccc2c(c1)cc1ccccc1c2C[NH2+]CCCC[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000028256454 563059226 /nfs/dbraw/zinc/05/92/26/563059226.db2.gz NRXXSDLOUOHVPD-UHFFFAOYSA-N 2 0 468.644 7.959 1 5 JKBFRP C[N@@+]1(CCCCCCCCCCCCCCCC[N@@+]2(C)CCC[C@@H]2CO)CCC[C@H]1CO ZINC000253655913 717167067 /nfs/dbraw/zinc/16/70/67/717167067.db2.gz MYAGCAOZYJKPQU-LPOKLPNDSA-N 2 0 454.784 5.650 1 5 JKBFRP Cc1ccc(S(=O)(=O)N(CCC[NH2+]CCCC[NH3+])Cc2c3ccccc3cc3ccccc32)cc1 ZINC000013522124 562971057 /nfs/dbraw/zinc/97/10/57/562971057.db2.gz GANMZUVVLCZJFP-UHFFFAOYSA-N 2 0 489.685 5.211 1 5 JKBFRP C=C1[NH2+]C(=C)C(C(=O)OCCCCCC[N+](C)(C)C)[C@@H](c2ccccc2C(F)(F)F)C1C(=O)OC ZINC000027206055 563041745 /nfs/dbraw/zinc/04/17/45/563041745.db2.gz JCYWSLRBVSKYOR-QHCPKHFHSA-O 2 0 497.578 5.763 1 5 JKBFRP Cc1cc(OCC[NH+]2CCCCC2)c2cc3c(OCC[NH+]4CCCCC4)cc(C)nc3c(C)c2n1 ZINC000027322708 563042870 /nfs/dbraw/zinc/04/28/70/563042870.db2.gz QTZGYEWTMLDMMQ-UHFFFAOYSA-N 2 0 476.665 5.438 1 5 JKBFRP CC(C)N(CC[NH2+]Cc1c2ccccc2c(C[NH2+]CCN(C(C)C)C(C)C)c2ccccc21)C(C)C ZINC000028761478 563078305 /nfs/dbraw/zinc/07/83/05/563078305.db2.gz WUXBPYDKOIOJKH-UHFFFAOYSA-N 2 0 490.780 6.410 1 5 JKBFRP C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000015607914 717112343 /nfs/dbraw/zinc/11/23/43/717112343.db2.gz VMVDKYYLBXQMAD-UHFFFAOYSA-O 2 0 484.732 6.939 1 5 in-vitro JKBFRP C[N+](C)(C)CCCCCCCCCCn1c(-c2ccccc2)cc(=[NH2+])c2ccc3ccc(N)cc3c21 ZINC000169721866 717157209 /nfs/dbraw/zinc/15/72/09/717157209.db2.gz KGCZCAVBXYUHTB-UHFFFAOYSA-N 2 0 483.724 7.350 1 5 JKBFRP C[N@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 ZINC000255983466 717173132 /nfs/dbraw/zinc/17/31/32/717173132.db2.gz KMLZVZXTJRRFSZ-AYWVHJORSA-N 2 0 482.282 7.118 1 5 JKBFRP C=C1[NH2+]C(=C)C(C(=O)OCCCCCC[N+](C)(C)C)[C@H](c2ccccc2C(F)(F)F)C1C(=O)OC ZINC000027206050 563041713 /nfs/dbraw/zinc/04/17/13/563041713.db2.gz JCYWSLRBVSKYOR-HSZRJFAPSA-O 2 0 497.578 5.763 1 5 JKBFRP Clc1ccc2c(c1)nc1cc(Nc3ccccc3)/c(=[NH+]/CC3CC[NH2+]CC3)cc-1n2-c1ccccc1 ZINC000027638713 563047935 /nfs/dbraw/zinc/04/79/35/563047935.db2.gz IURQPIPRMCJTJY-INKHBPHZSA-N 2 0 494.042 6.428 1 5 JKBFRP [NH3+]CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639913 563048039 /nfs/dbraw/zinc/04/80/39/563048039.db2.gz WXAKPJUYGQNCHU-UQRQXUALSA-N 2 0 488.422 6.430 1 5 JKBFRP C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)Cc3ccccc3)c2)c1 ZINC000040918215 563156214 /nfs/dbraw/zinc/15/62/14/563156214.db2.gz WDRKIOFSHQOXPQ-UHFFFAOYSA-P 2 0 466.622 5.300 1 5 JKBFRP