smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc(-c2cc3ccc(O)c(C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3oc2=O)n1 ZINC000001095647 557178154 /nfs/dbraw/zinc/17/81/54/557178154.db2.gz CXKGWHPDVPYYKH-FYSMJZIKSA-N 1 2 424.566 5.331 40 10 HKCBLO Cc1csc(-c2cc3ccc(O)c(C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3oc2=O)n1 ZINC000001095647 557178155 /nfs/dbraw/zinc/17/81/55/557178155.db2.gz CXKGWHPDVPYYKH-FYSMJZIKSA-N 1 2 424.566 5.331 40 10 HKCBLO COc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 ZINC000001572794 557273127 /nfs/dbraw/zinc/27/31/27/557273127.db2.gz QQHYEOPHRYYZCV-XMMPIXPASA-N 1 2 418.581 6.592 40 10 in-vitro HKCBLO Cc1cc(Cl)c(O)c(C[NH+](Cc2cc(C)cc(Cl)c2O)C2CCCCC2)c1 ZINC000001681096 557280395 /nfs/dbraw/zinc/28/03/95/557280395.db2.gz PEQZDZSTBPUOHB-UHFFFAOYSA-N 1 2 408.369 6.356 40 10 HKCBLO O=[N+]([O-])c1ccc(O)c(C[N@H+](Cc2ccccc2)Cc2c(O)ccc3ccccc32)c1 ZINC000001686485 557280836 /nfs/dbraw/zinc/28/08/36/557280836.db2.gz QWDBURTULXBASO-UHFFFAOYSA-N 1 2 414.461 5.362 40 10 HKCBLO O=[N+]([O-])c1ccc(O)c(C[N@@H+](Cc2ccccc2)Cc2c(O)ccc3ccccc32)c1 ZINC000001686485 557280837 /nfs/dbraw/zinc/28/08/37/557280837.db2.gz QWDBURTULXBASO-UHFFFAOYSA-N 1 2 414.461 5.362 40 10 HKCBLO O=C(c1ccccc1)c1cc(C[NH+](C2CCCCC2)C2CCCCC2)c(O)cc1O ZINC000001701307 557281751 /nfs/dbraw/zinc/28/17/51/557281751.db2.gz NUFTWVIZQJXPHZ-UHFFFAOYSA-N 1 2 407.554 5.796 40 10 HKCBLO COc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 ZINC000005714724 557670052 /nfs/dbraw/zinc/67/00/52/557670052.db2.gz QQHYEOPHRYYZCV-DEOSSOPVSA-N 1 2 418.581 6.592 40 10 in-vitro HKCBLO C[NH+](C)c1ccc(N=Nc2nnc3[n-][nH+]c(-c4ccccc4)c(-c4ccccc4)c2-3)cc1 ZINC000006247466 559114340 /nfs/dbraw/zinc/11/43/40/559114340.db2.gz TWFSHZIONXGODW-BYCLXTJYSA-N 1 2 419.492 6.168 40 10 HKCBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2O)cc1 ZINC000020970139 558425080 /nfs/dbraw/zinc/42/50/80/558425080.db2.gz XEFLDUFFXBOMEB-XMMPIXPASA-N 1 2 424.504 5.232 40 10 HKCBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2O)cc1 ZINC000020970143 558425091 /nfs/dbraw/zinc/42/50/91/558425091.db2.gz XEFLDUFFXBOMEB-DEOSSOPVSA-N 1 2 424.504 5.232 40 10 HKCBLO C[N@H+](Cc1c[nH]c2ccccc12)Cc1cc(Br)cc(Br)c1O ZINC000031666708 558751964 /nfs/dbraw/zinc/75/19/64/558751964.db2.gz CYZVKNLQWCNKFE-UHFFFAOYSA-N 1 2 424.136 5.031 40 10 HKCBLO C[N@@H+](Cc1c[nH]c2ccccc12)Cc1cc(Br)cc(Br)c1O ZINC000031666708 558751965 /nfs/dbraw/zinc/75/19/65/558751965.db2.gz CYZVKNLQWCNKFE-UHFFFAOYSA-N 1 2 424.136 5.031 40 10 HKCBLO Cc1cc(C[N@H+](Cc2cccnc2)Cc2ccccc2F)c(C)n1-c1ccccn1 ZINC000057796901 558890504 /nfs/dbraw/zinc/89/05/04/558890504.db2.gz UCZHXHWRXKDCAJ-UHFFFAOYSA-N 1 2 400.501 5.226 40 10 HKCBLO Cc1cc(C[N@@H+](Cc2cccnc2)Cc2ccccc2F)c(C)n1-c1ccccn1 ZINC000057796901 558890505 /nfs/dbraw/zinc/89/05/05/558890505.db2.gz UCZHXHWRXKDCAJ-UHFFFAOYSA-N 1 2 400.501 5.226 40 10 HKCBLO Cc1cccn2cc(COc3ccc(C4Nc5cccc6cccc(c65)N4)cc3)[nH+]c12 ZINC000070453907 559281875 /nfs/dbraw/zinc/28/18/75/559281875.db2.gz ZWZTYZMUSVUZDW-UHFFFAOYSA-N 1 2 406.489 5.911 40 10 HKCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c(-c4ccccc4)cc(=O)oc31)C2 ZINC000085875599 558851459 /nfs/dbraw/zinc/85/14/59/558851459.db2.gz JMBKSMPFEYYJKB-QYBDOPJKSA-N 1 2 403.522 5.566 40 10 HKCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c(-c4ccccc4)cc(=O)oc31)C2 ZINC000085875599 558851462 /nfs/dbraw/zinc/85/14/62/558851462.db2.gz JMBKSMPFEYYJKB-QYBDOPJKSA-N 1 2 403.522 5.566 40 10 HKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c(-c4ccccc4)cc(=O)oc31)C2 ZINC000085875604 558851528 /nfs/dbraw/zinc/85/15/28/558851528.db2.gz JMBKSMPFEYYJKB-WXTAPIANSA-N 1 2 403.522 5.566 40 10 HKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c(-c4ccccc4)cc(=O)oc31)C2 ZINC000085875604 558851530 /nfs/dbraw/zinc/85/15/30/558851530.db2.gz JMBKSMPFEYYJKB-WXTAPIANSA-N 1 2 403.522 5.566 40 10 HKCBLO O=C1c2ccccc2-c2ccc(N[N+](=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc21 ZINC000104180939 559158748 /nfs/dbraw/zinc/15/87/48/559158748.db2.gz JSNDZHZWPXDSIA-UHFFFAOYSA-N 1 2 402.409 6.035 40 10 HKCBLO O=C(c1ccccc1)c1ccc(N[N+](=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000104378613 559160713 /nfs/dbraw/zinc/16/07/13/559160713.db2.gz RKUIZADTWWDVDB-UHFFFAOYSA-N 1 2 406.441 6.074 40 10 HKCBLO Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000144228879 568467714 /nfs/dbraw/zinc/46/77/14/568467714.db2.gz MCZNNNFHJWKXJB-JCMHNJIXSA-N 1 2 417.534 5.401 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1 ZINC000219864626 568499377 /nfs/dbraw/zinc/49/93/77/568499377.db2.gz LWHGUYCSTPMIHJ-QFIPXVFZSA-N 1 2 419.613 5.325 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1 ZINC000219864671 568499365 /nfs/dbraw/zinc/49/93/65/568499365.db2.gz LWHGUYCSTPMIHJ-JOCHJYFZSA-N 1 2 419.613 5.325 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000219864740 568499349 /nfs/dbraw/zinc/49/93/49/568499349.db2.gz NQXGLBANFGZTMA-YADHBBJMSA-N 1 2 419.613 5.325 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000219864786 568499395 /nfs/dbraw/zinc/49/93/95/568499395.db2.gz NQXGLBANFGZTMA-FGZHOGPDSA-N 1 2 419.613 5.325 40 10 HKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Br)c(C)c1)c1ccc(C)cc1 ZINC000225733569 568668972 /nfs/dbraw/zinc/66/89/72/568668972.db2.gz IWBIIOSLVLLLRM-UHFFFAOYSA-N 1 2 420.420 5.269 40 10 HKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Br)c(C)c1)c1ccc(C)cc1 ZINC000225733569 568668973 /nfs/dbraw/zinc/66/89/73/568668973.db2.gz IWBIIOSLVLLLRM-UHFFFAOYSA-N 1 2 420.420 5.269 40 10 HKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Br)cc1F)c1ccc(C)cc1 ZINC000225734137 568669163 /nfs/dbraw/zinc/66/91/63/568669163.db2.gz HDKCZAAYGPDHFK-UHFFFAOYSA-N 1 2 424.383 5.100 40 10 HKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Br)cc1F)c1ccc(C)cc1 ZINC000225734137 568669165 /nfs/dbraw/zinc/66/91/65/568669165.db2.gz HDKCZAAYGPDHFK-UHFFFAOYSA-N 1 2 424.383 5.100 40 10 HKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC2CCCC2)cc1)c1ccc(C)cc1 ZINC000225734820 568669394 /nfs/dbraw/zinc/66/93/94/568669394.db2.gz RGDZLHIQSZSMLZ-UHFFFAOYSA-N 1 2 411.615 5.519 40 10 HKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC2CCCC2)cc1)c1ccc(C)cc1 ZINC000225734820 568669396 /nfs/dbraw/zinc/66/93/96/568669396.db2.gz RGDZLHIQSZSMLZ-UHFFFAOYSA-N 1 2 411.615 5.519 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)cc1 ZINC000260591929 569379618 /nfs/dbraw/zinc/37/96/18/569379618.db2.gz NQXGLBANFGZTMA-FCHUYYIVSA-N 1 2 419.613 5.325 40 10 HKCBLO Cc1ccc([NH+]2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)cc1 ZINC000260591937 569379648 /nfs/dbraw/zinc/37/96/48/569379648.db2.gz NQXGLBANFGZTMA-VXKWHMMOSA-N 1 2 419.613 5.325 40 10 HKCBLO