smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccc(O)c(C[N@@H+](Cc2c(O)ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280431 /nfs/dbraw/zinc/28/04/31/557280431.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N 1 1 417.593 6.883 40 10 in-vitro HKCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2Cc2ccccc2F)cc1 ZINC000002426225 560559987 /nfs/dbraw/zinc/55/99/87/560559987.db2.gz DGFBEHNNOLINPG-RNXOBYDBSA-N 1 1 410.577 5.540 40 10 HKCBMO COc1ccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000002470488 568773614 /nfs/dbraw/zinc/77/36/14/568773614.db2.gz UBRHAQAZBZGGSP-QHCPKHFHSA-N 1 1 415.493 5.171 40 10 HKCBMO COc1ccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000002470492 568773564 /nfs/dbraw/zinc/77/35/64/568773564.db2.gz UBRHAQAZBZGGSP-HSZRJFAPSA-N 1 1 415.493 5.171 40 10 HKCBMO CCCC[N@@H+](CC)CCCCCCCCCCN1CCCc2cc(OC)ccc21 ZINC000004366809 132275800 /nfs/dbraw/zinc/27/58/00/132275800.db2.gz VFMRXYQTDRTCFR-UHFFFAOYSA-N 1 1 402.667 6.691 40 10 HKCBMO CCCCC[N@@H+](CCC)CCCCCCCCCN1CCCc2cc(OC)ccc21 ZINC000004366810 535023129 /nfs/dbraw/zinc/02/31/29/535023129.db2.gz DBXUVVWGQGLGIG-UHFFFAOYSA-N 1 1 416.694 7.081 40 10 HKCBMO CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3c(C)cccc32)ccc1O ZINC000004522515 557563324 /nfs/dbraw/zinc/56/33/24/557563324.db2.gz XWSLPKUUBNFIOR-UHFFFAOYSA-N 1 1 419.956 6.641 40 10 HKCBMO CC[NH+](CC)CCC[C@H](C)Nc1c2ccccc2nc2cc(Cl)cc(Cl)c21 ZINC000004748377 557592321 /nfs/dbraw/zinc/59/23/21/557592321.db2.gz UGDGOHZYNVAKEY-HNNXBMFYSA-N 1 1 404.385 6.617 40 10 HKCBMO Cc1oc2ccc(O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2c1C(=O)NC1CCCC1 ZINC000005182760 569323392 /nfs/dbraw/zinc/32/33/92/569323392.db2.gz MGIYBGODLWDRRL-QYBDOPJKSA-N 1 1 424.585 5.520 40 10 HKCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2Cc2ccccc2F)cc1 ZINC000005219412 568442739 /nfs/dbraw/zinc/44/27/39/568442739.db2.gz DGFBEHNNOLINPG-AFESJLNVSA-N 1 1 410.577 5.540 40 10 HKCBMO CCn1c2ccccc2c2cc([N-][NH+]=C3C=C(N)C=C(C[NH+](CC)CC)C3=O)ccc21 ZINC000005390348 557650302 /nfs/dbraw/zinc/65/03/02/557650302.db2.gz BORCZSNPOIESBR-BYYHNAKLSA-N 1 1 415.541 6.359 40 10 HKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(Cl)cc3Cl)S2)cc1 ZINC000008821152 557810556 /nfs/dbraw/zinc/81/05/56/557810556.db2.gz HIYPHVQRTIHUAV-WQRHYEAKSA-N 1 1 420.365 5.922 40 10 HKCBMO COc1ccc(-c2cc([C@@H]3CCCCC[N@H+]3Cc3ccccc3O)no2)cc1OC ZINC000012185648 558344901 /nfs/dbraw/zinc/34/49/01/558344901.db2.gz NRUOHKKVUUNMGI-FQEVSTJZSA-N 1 1 408.498 5.182 40 10 HKCBMO COc1ccc(-c2cc([C@H]3CCCCC[N@H+]3Cc3ccccc3O)no2)cc1OC ZINC000012185651 558344918 /nfs/dbraw/zinc/34/49/18/558344918.db2.gz NRUOHKKVUUNMGI-HXUWFJFHSA-N 1 1 408.498 5.182 40 10 HKCBMO COc1cc(/N=N/c2ccc(N)[nH+]c2N)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000018156451 558832389 /nfs/dbraw/zinc/83/23/89/558832389.db2.gz IFUWHSTUYLHHCN-OGGGYYITSA-N 1 1 422.405 5.002 40 10 HKCBMO COc1cc(/N=N\c2ccc(N)[nH+]c2N)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000018156453 558832364 /nfs/dbraw/zinc/83/23/64/558832364.db2.gz IFUWHSTUYLHHCN-MRAZZECGSA-N 1 1 422.405 5.002 40 10 HKCBMO COc1cc(C[NH2+][C@@H](Cc2ccsc2)c2nc(C)cs2)ccc1N1CCCC1 ZINC000019240223 558858890 /nfs/dbraw/zinc/85/88/90/558858890.db2.gz BOYKEAGFVCLLEO-IBGZPJMESA-N 1 1 413.612 5.195 40 10 HKCBMO COc1cc(C[NH2+][C@H](Cc2ccsc2)c2nc(C)cs2)ccc1N1CCCC1 ZINC000019240224 558858859 /nfs/dbraw/zinc/85/88/59/558858859.db2.gz BOYKEAGFVCLLEO-LJQANCHMSA-N 1 1 413.612 5.195 40 10 HKCBMO Cc1c(C[NH+]2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000022445591 568747645 /nfs/dbraw/zinc/74/76/45/568747645.db2.gz YWZIODCWLMCMMW-UHFFFAOYSA-N 1 1 414.380 5.507 40 10 HKCBMO CC[NH+](CC)CCC[C@@H](C)Nc1c2ccccc2nc2cc(Cl)cc(Cl)c21 ZINC000031923641 520631962 /nfs/dbraw/zinc/63/19/62/520631962.db2.gz UGDGOHZYNVAKEY-OAHLLOKOSA-N 1 1 404.385 6.617 40 10 HKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(C(C)C)C3=O)c2C)cc1 ZINC000032115796 520879467 /nfs/dbraw/zinc/87/94/67/520879467.db2.gz OJLLINVMFWAORT-STZFKDTASA-N 1 1 411.571 5.385 40 10 HKCBMO CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)SC1=S ZINC000033707795 569360331 /nfs/dbraw/zinc/36/03/31/569360331.db2.gz ZGXJLDBJGNYRHL-ZHZULCJRSA-N 1 1 413.612 5.161 40 10 HKCBMO Cc1cc(C[N@@H+](CCCn2ccnc2)Cc2cccc(F)c2)ccc1N1CCCC1 ZINC000043277727 524668769 /nfs/dbraw/zinc/66/87/69/524668769.db2.gz TVJCRGCVBODKMC-UHFFFAOYSA-N 1 1 406.549 5.023 40 10 HKCBMO Cc1cccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4O)C=C3C)[nH]c21 ZINC000077262181 291290574 /nfs/dbraw/zinc/29/05/74/291290574.db2.gz KQRYMPYFRPEGEB-VABKMULXSA-N 1 1 417.597 5.764 40 10 biogenic,in-vitro HKCBMO Cc1cc(Cl)cc(C[N@@H+](Cc2ccccc2)Cc2c(O)ccc3ccccc32)c1O ZINC000090484381 559068610 /nfs/dbraw/zinc/06/86/10/559068610.db2.gz UEXPFINZZGEJOO-UHFFFAOYSA-N 1 1 417.936 6.415 40 10 HKCBMO CCn1c2ccccc2c2cc([N-][NH+]=C3C=C(N)C=C(C[NH+](CC)CC)C3=O)ccc21 ZINC000104208602 559158998 /nfs/dbraw/zinc/15/89/98/559158998.db2.gz BORCZSNPOIESBR-DQSJHHFOSA-N 1 1 415.541 6.359 40 10 HKCBMO COc1cc(/N=N\c2ccc(N)[nH+]c2N)c(OC)cc1/N=N\c1ccc([N+](=O)[O-])cc1 ZINC000104229719 559159364 /nfs/dbraw/zinc/15/93/64/559159364.db2.gz IFUWHSTUYLHHCN-YPAXQUSRSA-N 1 1 422.405 5.002 40 10 HKCBMO