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(NC[C@H](c1ccccc1)N1CCCCCC1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000670461920 569461205 /nfs/dbraw/zinc/46/12/05/569461205.db2.gz VPQRKSPVMDBGBW-JOCHJYFZSA-N 1 3 425.581 1.530 50 0 IDAAHO COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012195488 522449379 /nfs/dbraw/zinc/44/93/79/522449379.db2.gz BWYNJRMXQRSAMJ-NRFANRHFSA-N 1 3 445.560 1.845 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012718048 522451139 /nfs/dbraw/zinc/45/11/39/522451139.db2.gz PZDOCTGWZLXXRO-FQEVSTJZSA-N 1 3 434.581 1.814 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012718048 522451148 /nfs/dbraw/zinc/45/11/48/522451148.db2.gz PZDOCTGWZLXXRO-FQEVSTJZSA-N 1 3 434.581 1.814 50 0 IDAAHO COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012195493 522451305 /nfs/dbraw/zinc/45/13/05/522451305.db2.gz BWYNJRMXQRSAMJ-OAQYLSRUSA-N 1 3 445.560 1.845 50 0 IDAAHO COC(=O)C1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCCCC3)cc2)CC1 ZINC000020909417 522916001 /nfs/dbraw/zinc/91/60/01/522916001.db2.gz FOAYCZAQWZITSC-QFIPXVFZSA-N 1 3 433.593 1.887 50 0 IDAAHO COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000020540320 524070932 /nfs/dbraw/zinc/07/09/32/524070932.db2.gz IZUVLMWFOUVMSK-FQEVSTJZSA-N 1 3 430.549 1.246 50 0 IDAAHO COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@H]3CCC[N@H+](C)C3)n2CC1 ZINC000012148766 524318703 /nfs/dbraw/zinc/31/87/03/524318703.db2.gz FAPVEGGLRXKIHW-IEJURRBGSA-N 1 3 438.576 1.816 50 0 IDAAHO COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@H]3CCC[N@@H+](C)C3)n2CC1 ZINC000012148766 524318712 /nfs/dbraw/zinc/31/87/12/524318712.db2.gz FAPVEGGLRXKIHW-IEJURRBGSA-N 1 3 438.576 1.816 50 0 IDAAHO CC[NH+]1CCN(CCCNC(=O)c2sc3ncnc(N4CCN(C)CC4)c3c2C)CC1 ZINC000033048230 556744152 /nfs/dbraw/zinc/74/41/52/556744152.db2.gz ZYRPLXXLMXVTLF-UHFFFAOYSA-N 1 3 445.637 1.509 50 0 IDAAHO CC[NH+](CC)CCN(C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O ZINC000012034870 520639895 /nfs/dbraw/zinc/63/98/95/520639895.db2.gz XWLJMOABIOSCHN-HSZRJFAPSA-N 1 3 434.556 1.574 50 0 IDAAHO COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012592849 522450365 /nfs/dbraw/zinc/45/03/65/522450365.db2.gz KXWYFKRRAYVZGF-QFIPXVFZSA-N 1 3 446.592 1.885 50 0 IDAAHO COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012306593 522453406 /nfs/dbraw/zinc/45/34/06/522453406.db2.gz YLXZGJUPOCJOQU-HXUWFJFHSA-N 1 3 431.533 1.455 50 0 IDAAHO COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000022913404 524005046 /nfs/dbraw/zinc/00/50/46/524005046.db2.gz WAFCTJUMCHLRCJ-JOCHJYFZSA-N 1 3 445.608 1.628 50 0 IDAAHO COc1ccc(C[N@@H+](C)CCn2nc(C)cc2C)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000022913404 524005050 /nfs/dbraw/zinc/00/50/50/524005050.db2.gz WAFCTJUMCHLRCJ-JOCHJYFZSA-N 1 3 445.608 1.628 50 0 IDAAHO O[C@@H](COc1cccc(C[NH2+]CCN2CCOCC2)c1)CN1CCc2ccccc2C1 ZINC000020540720 527661152 /nfs/dbraw/zinc/66/11/52/527661152.db2.gz DVLJAOGQWHUWGC-XMMPIXPASA-N 1 3 425.573 1.906 50 0 IDAAHO COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000011661608 556343176 /nfs/dbraw/zinc/34/31/76/556343176.db2.gz UVTCNHXBDBPVHE-NRFANRHFSA-N 1 3 444.576 1.631 50 0 IDAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012191803 522349506 /nfs/dbraw/zinc/34/95/06/522349506.db2.gz GWKVVWBRDFNIDQ-JOCHJYFZSA-N 1 3 446.592 1.837 50 0 IDAAHO COc1cc(C[NH2+]CCc2ccc(O)cc2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012701878 522457071 /nfs/dbraw/zinc/45/70/71/522457071.db2.gz MBSOYIQGJJBUQK-JOCHJYFZSA-N 1 3 430.545 1.930 50 0 IDAAHO COc1cc(C[NH2+]CCc2cccc(C)n2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000011820786 556658551 /nfs/dbraw/zinc/65/85/51/556658551.db2.gz RXUTYXOITJPEMP-JOCHJYFZSA-N 1 3 429.561 1.927 50 0 IDAAHO CCN1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599673 521686573 /nfs/dbraw/zinc/68/65/73/521686573.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 1 3 445.608 1.709 50 0 IDAAHO CCN1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599673 521686574 /nfs/dbraw/zinc/68/65/74/521686574.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 1 3 445.608 1.709 50 0 IDAAHO COc1cc(C[NH2+]CCc2cccc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000011820785 556658565 /nfs/dbraw/zinc/65/85/65/556658565.db2.gz RXUTYXOITJPEMP-QFIPXVFZSA-N 1 3 429.561 1.927 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012718050 522451597 /nfs/dbraw/zinc/45/15/97/522451597.db2.gz PZDOCTGWZLXXRO-HXUWFJFHSA-N 1 3 434.581 1.814 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012718050 522451610 /nfs/dbraw/zinc/45/16/10/522451610.db2.gz PZDOCTGWZLXXRO-HXUWFJFHSA-N 1 3 434.581 1.814 50 0 IDAAHO COC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000019227526 556716969 /nfs/dbraw/zinc/71/69/69/556716969.db2.gz WDNBXSAKQBGCCJ-IBGZPJMESA-N 1 3 446.592 1.933 50 0 IDAAHO COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000019744163 556889899 /nfs/dbraw/zinc/88/98/99/556889899.db2.gz QFAYCDHIUXSUEM-OAQYLSRUSA-N 1 3 431.581 1.285 50 0 IDAAHO CCN1CCN(C[C@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019229001 556717899 /nfs/dbraw/zinc/71/78/99/556717899.db2.gz YNXLMDDDJGOXTG-QFIPXVFZSA-N 1 3 434.625 1.598 50 0 IDAAHO COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012306591 522452795 /nfs/dbraw/zinc/45/27/95/522452795.db2.gz YLXZGJUPOCJOQU-FQEVSTJZSA-N 1 3 431.533 1.455 50 0 IDAAHO COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@@H]3CCC[N@H+](C)C3)n2CC1 ZINC000012148765 524320267 /nfs/dbraw/zinc/32/02/67/524320267.db2.gz FAPVEGGLRXKIHW-CPSHHHPTSA-N 1 3 438.576 1.816 50 0 IDAAHO COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@@H]3CCC[N@@H+](C)C3)n2CC1 ZINC000012148765 524320272 /nfs/dbraw/zinc/32/02/72/524320272.db2.gz FAPVEGGLRXKIHW-CPSHHHPTSA-N 1 3 438.576 1.816 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012385468 522451821 /nfs/dbraw/zinc/45/18/21/522451821.db2.gz FDJRVYZROWTGFJ-HXUWFJFHSA-N 1 3 434.581 1.816 50 0 IDAAHO COC(=O)C1CCN(C[C@H](O)COc2ccc(C[NH2+]CCCn3ccnc3)cc2)CC1 ZINC000012447289 522915885 /nfs/dbraw/zinc/91/58/85/522915885.db2.gz WBIGELONIKYOIT-NRFANRHFSA-N 1 3 430.549 1.688 50 0 IDAAHO CC[NH+](CC)CCN(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O ZINC000012034867 556389554 /nfs/dbraw/zinc/38/95/54/556389554.db2.gz XWLJMOABIOSCHN-QHCPKHFHSA-N 1 3 434.556 1.574 50 0 IDAAHO COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012592854 522449252 /nfs/dbraw/zinc/44/92/52/522449252.db2.gz KXWYFKRRAYVZGF-JOCHJYFZSA-N 1 3 446.592 1.885 50 0 IDAAHO COc1cc(CNCCN2CCNC2=O)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012385467 522450944 /nfs/dbraw/zinc/45/09/44/522450944.db2.gz FDJRVYZROWTGFJ-FQEVSTJZSA-N 1 3 434.581 1.816 50 0 IDAAHO COC(=O)C1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCCn3ccnc3)cc2)CC1 ZINC000012447288 522916794 /nfs/dbraw/zinc/91/67/94/522916794.db2.gz WBIGELONIKYOIT-OAQYLSRUSA-N 1 3 430.549 1.688 50 0 IDAAHO COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000020514443 524070343 /nfs/dbraw/zinc/07/03/43/524070343.db2.gz WFNPIJXHQXASHO-HSZRJFAPSA-N 1 3 443.588 1.989 50 0 IDAAHO COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000020514438 524070384 /nfs/dbraw/zinc/07/03/84/524070384.db2.gz WFNPIJXHQXASHO-QHCPKHFHSA-N 1 3 443.588 1.989 50 0 IDAAHO O=C(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000670461921 569461272 /nfs/dbraw/zinc/46/12/72/569461272.db2.gz VPQRKSPVMDBGBW-QFIPXVFZSA-N 1 3 425.581 1.530 50 0 IDAAHO CCN1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599672 521684494 /nfs/dbraw/zinc/68/44/94/521684494.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 1 3 445.608 1.709 50 0 IDAAHO CCN1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599672 521684497 /nfs/dbraw/zinc/68/44/97/521684497.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 1 3 445.608 1.709 50 0 IDAAHO O[C@H](COc1cccc(C[NH2+]CCN2CCOCC2)c1)CN1CCc2ccccc2C1 ZINC000020540723 526291067 /nfs/dbraw/zinc/29/10/67/526291067.db2.gz DVLJAOGQWHUWGC-DEOSSOPVSA-N 1 3 425.573 1.906 50 0 IDAAHO COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000011661607 556343133 /nfs/dbraw/zinc/34/31/33/556343133.db2.gz UVTCNHXBDBPVHE-OAQYLSRUSA-N 1 3 444.576 1.631 50 0 IDAAHO COC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000019227523 556717135 /nfs/dbraw/zinc/71/71/35/556717135.db2.gz WDNBXSAKQBGCCJ-LJQANCHMSA-N 1 3 446.592 1.933 50 0 IDAAHO CS(=O)(=O)Nc1cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1N1CCNCC1 ZINC000015864318 568849731 /nfs/dbraw/zinc/84/97/31/568849731.db2.gz RFQUFUZIIMBRON-UHFFFAOYSA-N 1 3 449.621 1.558 50 0 IDAAHO COc1cc(C[NH2+]CCc2ncccc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000015064260 522456836 /nfs/dbraw/zinc/45/68/36/522456836.db2.gz KXMFLKXKNAHLCS-NRFANRHFSA-N 1 3 429.561 1.927 50 0 IDAAHO COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000020540322 524070923 /nfs/dbraw/zinc/07/09/23/524070923.db2.gz IZUVLMWFOUVMSK-HXUWFJFHSA-N 1 3 430.549 1.246 50 0 IDAAHO CCN1CCN(C[C@@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019228999 556717765 /nfs/dbraw/zinc/71/77/65/556717765.db2.gz YNXLMDDDJGOXTG-JOCHJYFZSA-N 1 3 434.625 1.598 50 0 IDAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012191800 522352639 /nfs/dbraw/zinc/35/26/39/522352639.db2.gz GWKVVWBRDFNIDQ-QFIPXVFZSA-N 1 3 446.592 1.837 50 0 IDAAHO COc1cc(C[NH2+]CCc2ccc(O)cc2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012701872 522455106 /nfs/dbraw/zinc/45/51/06/522455106.db2.gz MBSOYIQGJJBUQK-QFIPXVFZSA-N 1 3 430.545 1.930 50 0 IDAAHO O=C(CNCCCO)Nc1cc(C(F)(F)F)cc(NC(=O)C[NH2+]CCCO)c1Cl ZINC000008403927 556166507 /nfs/dbraw/zinc/16/65/07/556166507.db2.gz CVDBWZAOYMPODP-UHFFFAOYSA-N 1 3 440.850 1.180 50 0 IDAAHO COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000019744161 556889930 /nfs/dbraw/zinc/88/99/30/556889930.db2.gz QFAYCDHIUXSUEM-NRFANRHFSA-N 1 3 431.581 1.285 50 0 IDAAHO COC(=O)C1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCCCC3)cc2)CC1 ZINC000020909414 522915549 /nfs/dbraw/zinc/91/55/49/522915549.db2.gz FOAYCZAQWZITSC-JOCHJYFZSA-N 1 3 433.593 1.887 50 0 IDAAHO COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCN(C)CC1 ZINC000022913400 524004170 /nfs/dbraw/zinc/00/41/70/524004170.db2.gz WAFCTJUMCHLRCJ-QFIPXVFZSA-N 1 3 445.608 1.628 50 0 IDAAHO COc1ccc(C[N@@H+](C)CCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCN(C)CC1 ZINC000022913400 524004172 /nfs/dbraw/zinc/00/41/72/524004172.db2.gz WAFCTJUMCHLRCJ-QFIPXVFZSA-N 1 3 445.608 1.628 50 0 IDAAHO