smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(-c3ccccc3)cc2)cc1 ZINC000226072073 570458779 /nfs/dbraw/zinc/45/87/79/570458779.db2.gz PNHFZTJYKJKATN-DEOSSOPVSA-N 1 0 376.520 4.678 40 5 GJBBRO CCC[N+](CC)(CC)CCCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000004833249 570633889 /nfs/dbraw/zinc/63/38/89/570633889.db2.gz UKZBSVJBHQLXMK-XMMPIXPASA-N 1 0 390.588 4.654 40 5 GJBBRO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)C[C@@H]1CCC[N@H+]1C3 ZINC000004098809 204026687 /nfs/dbraw/zinc/02/66/87/204026687.db2.gz SSEUDFYBEOIWGF-AWEZNQCLSA-N 1 0 393.483 4.548 40 5 biogenic,in-vitro GJBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)C13C[C@H]4C[C@H](CC(Cl)(C4)C1)C3)CCC2 ZINC000017161313 570919493 /nfs/dbraw/zinc/91/94/93/570919493.db2.gz KBOAUZXZOYOMEX-UZYNAOKISA-N 1 0 380.980 4.517 40 5 GJBBRO C[N+]12CCCC[C@H]1[C@@H](COC(=O)[C@@]13C[C@H]4C[C@@H](C1)C[C@](Cl)(C4)C3)CCC2 ZINC000217395631 570315896 /nfs/dbraw/zinc/31/58/96/570315896.db2.gz KBOAUZXZOYOMEX-MQHPQMFLSA-N 1 0 380.980 4.517 40 5 GJBBRO O[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036631464 570897740 /nfs/dbraw/zinc/89/77/40/570897740.db2.gz GTRCMRDLVDZEKQ-RUZDIDTESA-N 1 0 388.531 4.904 40 5 GJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(F)cc3)c2)cc1 ZINC000008418413 230863585 /nfs/dbraw/zinc/86/35/85/230863585.db2.gz BNAUBBSWZVCBAI-UHFFFAOYSA-N 1 0 395.434 4.515 40 5 GJBBRO C[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCC1 ZINC000027666073 570308885 /nfs/dbraw/zinc/30/88/85/570308885.db2.gz OZOCHMLFPCNOTI-ZFDSFTMVSA-N 1 0 384.584 4.525 40 5 GJBBRO CCC[N+](CC)(CC)CCCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000004833250 570633855 /nfs/dbraw/zinc/63/38/55/570633855.db2.gz UKZBSVJBHQLXMK-DEOSSOPVSA-N 1 0 390.588 4.654 40 5 GJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(F)cc3)o2)c(Cl)c1 ZINC000007524395 570868295 /nfs/dbraw/zinc/86/82/95/570868295.db2.gz VPODBGHLHVQILP-UHFFFAOYSA-N 1 0 389.814 4.849 40 5 GJBBRO Cc1ccc(-c2cn3c([n+]2-c2cccc([N+](=O)[O-])c2)CCc2ccccc2-3)cc1 ZINC000027546400 206017988 /nfs/dbraw/zinc/01/79/88/206017988.db2.gz CGSAFVHHXCBRTD-UHFFFAOYSA-N 1 0 382.443 4.736 40 5 GJBBRO CCCC[N@H+](CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C[C@@H](C)O ZINC000005837934 204153384 /nfs/dbraw/zinc/15/33/84/204153384.db2.gz LDKULCXSHMBMDR-QGZVFWFLSA-N 1 0 398.572 4.618 40 5 GJBBRO COc1ccc2nc3cc(Cl)ccc3c(NCCCC[NH+]3CCCC3)c2n1 ZINC000001558198 570264532 /nfs/dbraw/zinc/26/45/32/570264532.db2.gz IBTYOLZIGSJVGW-UHFFFAOYSA-N 1 0 384.911 4.733 40 5 GJBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071251 570458797 /nfs/dbraw/zinc/45/87/97/570458797.db2.gz XSRCTCNXJLCZNY-NRFANRHFSA-N 1 0 398.567 4.543 40 5 GJBBRO CC[NH+](CC)Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000006949543 570714645 /nfs/dbraw/zinc/71/46/45/570714645.db2.gz JRIZPPYXPYTLKC-XYOKQWHBSA-N 1 0 387.867 4.742 40 5 GJBBRO CC(C)[N+](C)(CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)C(C)C ZINC000001655406 209335534 /nfs/dbraw/zinc/33/55/34/209335534.db2.gz HSXUJNKHRHSBNB-UHFFFAOYSA-N 1 0 381.584 4.714 40 5 GJBBRO COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1OC)C[C@H]1CCC[N@@H+]1C3 ZINC000000900098 560179468 /nfs/dbraw/zinc/17/94/68/560179468.db2.gz YFEPHJVWLFGWKH-CQSZACIVSA-N 1 0 393.483 4.548 40 5 biogenic,in-vitro GJBBRO Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071723 570458928 /nfs/dbraw/zinc/45/89/28/570458928.db2.gz QJIRWMXRIFGVHK-QFIPXVFZSA-N 1 0 382.568 4.843 40 5 GJBBRO CC[N+](C)(CC)CCCN[C@H](c1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000031939012 570507663 /nfs/dbraw/zinc/50/76/63/570507663.db2.gz IQTKDFUCKTYFDY-MRXNPFEDSA-N 1 0 382.783 4.573 40 5 GJBBRO CC[N+](C)(CC)CCCN[C@@H](c1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000031939010 570507709 /nfs/dbraw/zinc/50/77/09/570507709.db2.gz IQTKDFUCKTYFDY-INIZCTEOSA-N 1 0 382.783 4.573 40 5 GJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccccc2F)cc1 ZINC000008435773 230864796 /nfs/dbraw/zinc/86/47/96/230864796.db2.gz LQHKOMMNQKMTQG-UHFFFAOYSA-N 1 0 395.434 4.515 40 5 GJBBRO O=C(OCc1ccccc1C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001716151 570341555 /nfs/dbraw/zinc/34/15/55/570341555.db2.gz ONQGSXHJCDOGHD-UHFFFAOYSA-N 1 0 388.851 4.591 40 5 GJBBRO CC[N+]1(C)CC[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1 ZINC000005851294 570459212 /nfs/dbraw/zinc/45/92/12/570459212.db2.gz NAGNEDWJLLWFMD-GGGSXUAESA-N 1 0 393.334 4.550 40 5 GJBBRO O[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036640183 570900369 /nfs/dbraw/zinc/90/03/69/570900369.db2.gz SVEUJOQBDGLDIX-AVZNFENQSA-N 1 0 398.611 4.781 40 5 GJBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2 ZINC000004028653 205732009 /nfs/dbraw/zinc/73/20/09/205732009.db2.gz NFYRNAJXDJGGCJ-MXKXXCEUSA-N 1 0 378.536 4.771 40 5 GJBBRO Cc1ccc(-[n+]2c(-c3cccc([N+](=O)[O-])c3)cn3c2CCc2ccccc2-3)cc1 ZINC000026442367 570327518 /nfs/dbraw/zinc/32/75/18/570327518.db2.gz RNOOZKPQZZARKG-UHFFFAOYSA-N 1 0 382.443 4.736 40 5 GJBBRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCCC[C@@H]2C1 ZINC000004098776 204026450 /nfs/dbraw/zinc/02/64/50/204026450.db2.gz RSHYSOGXGSUUIJ-OAHLLOKOSA-N 1 0 377.484 4.929 40 5 biogenic,in-vitro GJBBRO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C1CCCCC1)C1CCCCC1 ZINC000408583703 533138643 /nfs/dbraw/zinc/13/86/43/533138643.db2.gz WTGZXQMAPUFRHB-UHFFFAOYSA-N 1 0 389.496 4.509 40 5 GJBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071258 570458844 /nfs/dbraw/zinc/45/88/44/570458844.db2.gz XSRCTCNXJLCZNY-OAQYLSRUSA-N 1 0 398.567 4.543 40 5 GJBBRO CC[NH+](CC)CCCNc1c(OC)cc(C)c2sc3ccccc3c(=O)c12 ZINC000005390120 570437296 /nfs/dbraw/zinc/43/72/96/570437296.db2.gz XWVLITIVLASXOM-UHFFFAOYSA-N 1 0 384.545 4.876 40 5 GJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3F)o2)c(Cl)c1 ZINC000007524321 570868304 /nfs/dbraw/zinc/86/83/04/570868304.db2.gz XAXMRVPZDNYZCZ-UHFFFAOYSA-N 1 0 389.814 4.849 40 5 GJBBRO O[C@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036631463 570897671 /nfs/dbraw/zinc/89/76/71/570897671.db2.gz GTRCMRDLVDZEKQ-VWLOTQADSA-N 1 0 388.531 4.904 40 5 GJBBRO C[N+](C)(Cc1ccc(F)cc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000226072128 570458859 /nfs/dbraw/zinc/45/88/59/570458859.db2.gz WFTZPTRIAZJRSN-QHCPKHFHSA-N 1 0 380.483 4.509 40 5 GJBBRO COc1cc([N+](=O)[O-])cc(/C=C/c2c3ccccc3c3ccccc3[n+]2C)c1O ZINC000035183262 570550402 /nfs/dbraw/zinc/55/04/02/570550402.db2.gz ZFPIJTBWYYZJOO-UHFFFAOYSA-O 1 0 387.415 4.610 40 5 GJBBRO CC[NH+](CC)C[C@H](OC(C)=O)c1ccc2ccc3ccc(OC(C)=O)cc3c2c1 ZINC000006382424 570478739 /nfs/dbraw/zinc/47/87/39/570478739.db2.gz CQEYFYDSZBGCCW-DEOSSOPVSA-N 1 0 393.483 4.864 40 5 GJBBRO CCCC[N@H+](CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C[C@H](C)O ZINC000004522851 204051348 /nfs/dbraw/zinc/05/13/48/204051348.db2.gz LDKULCXSHMBMDR-KRWDZBQOSA-N 1 0 398.572 4.618 40 5 GJBBRO C[N+]1(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCC1 ZINC000027666075 206253302 /nfs/dbraw/zinc/25/33/02/206253302.db2.gz OZOCHMLFPCNOTI-RZTYHALVSA-N 1 0 384.584 4.525 40 5 GJBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(F)c(Cl)c3)o2)cc1 ZINC000007365360 570833966 /nfs/dbraw/zinc/83/39/66/570833966.db2.gz GOXANEKXNXRUMT-UHFFFAOYSA-N 1 0 389.814 4.849 40 5 GJBBRO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000017081796 570926909 /nfs/dbraw/zinc/92/69/09/570926909.db2.gz HFODKHCSUNENMT-YRNVUSSQSA-N 1 0 399.878 4.886 40 5 GJBBRO CCn1c2ccccc2c2cc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000006871182 570661971 /nfs/dbraw/zinc/66/19/71/570661971.db2.gz GPUHWMXZFYGJFW-UHFFFAOYSA-N 1 0 388.471 4.924 40 5 GJBBRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCCC[C@H]2C1 ZINC000014947646 221319349 /nfs/dbraw/zinc/31/93/49/221319349.db2.gz RSHYSOGXGSUUIJ-HNNXBMFYSA-N 1 0 377.484 4.929 40 5 GJBBRO Cc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)cc1 ZINC000226072060 570458818 /nfs/dbraw/zinc/45/88/18/570458818.db2.gz PNHFZTJYKJKATN-XMMPIXPASA-N 1 0 376.520 4.678 40 5 GJBBRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)C1 ZINC000030945837 207377933 /nfs/dbraw/zinc/37/79/33/207377933.db2.gz FRZKSNBVUYEMCE-CQSZACIVSA-N 1 0 387.867 4.732 40 5 GJBBRO COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1OC)C[C@@H]1CCC[N@@H+]1C3 ZINC000000608124 212164036 /nfs/dbraw/zinc/16/40/36/212164036.db2.gz YFEPHJVWLFGWKH-AWEZNQCLSA-N 1 0 393.483 4.548 40 5 biogenic,in-vitro GJBBRO COc1ccc(NC(=O)C[NH+](C2CCCCC2)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000408581009 534075796 /nfs/dbraw/zinc/07/57/96/534075796.db2.gz FYQDBFUAGFMFSK-UHFFFAOYSA-N 1 0 389.496 4.509 40 5 GJBBRO CCOc1ccc(OCC)c(C(=O)CC[N+](C)(C)Cc2cc(C)cc(C)c2)c1 ZINC000005316694 717099420 /nfs/dbraw/zinc/09/94/20/717099420.db2.gz JHJCYMCWTLUCIT-UHFFFAOYSA-N 1 0 384.540 4.950 40 5 GJBBRO O[C@H](COc1ccc(Cl)cc1Cl)C[N+]1(Cc2ccccc2)CCCC1 ZINC000041690090 570900047 /nfs/dbraw/zinc/90/00/47/570900047.db2.gz IDZJKOWCJICEKX-SFHVURJKSA-N 1 0 381.323 4.544 40 5 GJBBRO C[N+](C)(Cc1ccc(F)cc1)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000226072119 208473672 /nfs/dbraw/zinc/47/36/72/208473672.db2.gz WFTZPTRIAZJRSN-HSZRJFAPSA-N 1 0 380.483 4.509 40 5 GJBBRO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017079901 570926534 /nfs/dbraw/zinc/92/65/34/570926534.db2.gz QMBFARDXYMOYBT-UHFFFAOYSA-N 1 0 391.427 4.703 40 5 GJBBRO CCCc1c2cc(OC)c(OC)cc2cc2c3cc(OC)c(OC)cc3cc[n+]21 ZINC000001583439 570265353 /nfs/dbraw/zinc/26/53/53/570265353.db2.gz ANZWQOAKQUPLDJ-UHFFFAOYSA-N 1 0 392.475 4.719 40 5 GJBBRO O[C@@H](COCCC12CC3CC(CC(C3)C1)C2)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036640184 570900216 /nfs/dbraw/zinc/90/02/16/570900216.db2.gz SVEUJOQBDGLDIX-SYQRAZLKSA-N 1 0 398.611 4.781 40 5 GJBBRO CC[NH+](CC)C[C@@H](OC(C)=O)c1ccc2ccc3ccc(OC(C)=O)cc3c2c1 ZINC000001594891 212250751 /nfs/dbraw/zinc/25/07/51/212250751.db2.gz CQEYFYDSZBGCCW-XMMPIXPASA-N 1 0 393.483 4.864 40 5 GJBBRO Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071736 570458873 /nfs/dbraw/zinc/45/88/73/570458873.db2.gz QJIRWMXRIFGVHK-JOCHJYFZSA-N 1 0 382.568 4.843 40 5 GJBBRO CC[N+]1(C)CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1 ZINC000005851297 570459234 /nfs/dbraw/zinc/45/92/34/570459234.db2.gz NAGNEDWJLLWFMD-WXFOFVMLSA-N 1 0 393.334 4.550 40 5 GJBBRO CC(C)[N+](C)(CCOC(COc1ccccc1)COc1ccccc1)C(C)C ZINC000001707034 206389525 /nfs/dbraw/zinc/38/95/25/206389525.db2.gz MNKVUISXAVLINH-UHFFFAOYSA-N 1 0 386.556 4.793 40 5 GJBBRO O[C@@H](COc1ccc(Cl)cc1Cl)C[N+]1(Cc2ccccc2)CCCC1 ZINC000041690093 209095488 /nfs/dbraw/zinc/09/54/88/209095488.db2.gz IDZJKOWCJICEKX-GOSISDBHSA-N 1 0 381.323 4.544 40 5 GJBBRO c1ccc(N2CC[NH+](Cn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1 ZINC000039379175 570444608 /nfs/dbraw/zinc/44/46/08/570444608.db2.gz BJBHKPFMMGNUHZ-UHFFFAOYSA-N 1 0 393.494 4.517 40 5 GJBBRO