smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2CCCCC[C@H]2c2ccn(C)n2)c(O)c1 ZINC000019291079 431618047 /nfs/dbraw/zinc/61/80/47/431618047.db2.gz CQSLYDGDCOVHIS-KRWDZBQOSA-N 0 1 315.417 3.252 40 10 DGCBMN Cc1c(NN=C2C(=O)C=CC=C2O)c(=O)n(-c2ccccc2)n1C ZINC000110341790 1177258483 /nfs/dbraw/zinc/25/84/83/1177258483.db2.gz ONCGXBWUNVGJHY-VHEBQXMUSA-N 0 1 324.340 3.311 40 10 DGCBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1cccc(O)c1 ZINC000000440987 275016534 /nfs/dbraw/zinc/01/65/34/275016534.db2.gz JREHYCXDGVXZBZ-GXDHUFHOSA-N 0 1 324.361 3.064 40 10 DGCBMN Cc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)s1 ZINC000005747383 181280417 /nfs/dbraw/zinc/28/04/17/181280417.db2.gz IPYQERJDPXXWGU-JYRVWZFOSA-N 0 1 318.785 3.171 40 10 DGCBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000032189109 182637258 /nfs/dbraw/zinc/63/72/58/182637258.db2.gz DIKCBTRUNPSVLF-YVLHZVERSA-N 0 1 323.396 3.398 40 10 DGCBMN CCc1cccc2c(C=C3C(=O)NC(=O)N(CC)C3=O)c[nH]c21 ZINC000008087985 431379693 /nfs/dbraw/zinc/37/96/93/431379693.db2.gz IAFNHEKKUYSXPY-MDWZMJQESA-N 0 1 311.341 3.052 40 10 DGCBMN C[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)c1ccccc1C2=O ZINC000019576375 280177205 /nfs/dbraw/zinc/17/72/05/280177205.db2.gz PKKQIQKRVNDWFM-PXNSSMCTSA-N 0 1 305.377 3.204 40 10 DGCBMN Cc1nn(C)c(C)c1N=Cc1c(C)[nH]n(-c2cccc(C)c2)c1=O ZINC000408757741 434592573 /nfs/dbraw/zinc/59/25/73/434592573.db2.gz QCYFIMOEFXHSCS-MHWRWJLKSA-N 0 1 323.400 3.064 40 10 DGCBMN Oc1cc2c(cc1O)[C@H](c1ccccc1C(F)(F)F)NCC2 ZINC000019691365 285382104 /nfs/dbraw/zinc/38/21/04/285382104.db2.gz BFYLXAXYRKPZOY-HNNXBMFYSA-N 0 1 309.287 3.352 40 10 DGCBMN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000006222588 181320863 /nfs/dbraw/zinc/32/08/63/181320863.db2.gz OFAKCWHPAYFKDB-QSJINSDNSA-N 0 1 324.767 3.358 40 10 DGCBMN Nc1c(Cl)c(Cl)c(O)c2c1C(=O)c1ccccc1C2=O ZINC000005555422 431311790 /nfs/dbraw/zinc/31/17/90/431311790.db2.gz VUIGYAUPYUWXLR-UHFFFAOYSA-N 0 1 308.120 3.057 40 10 DGCBMN CC1=CSC2=NC(=O)/C(=C\c3ccc(O)c(Cl)c3)C(=N)N12 ZINC000102446422 431994648 /nfs/dbraw/zinc/99/46/48/431994648.db2.gz VUICEGLAVHJAIA-ZTNZKHEOSA-N 0 1 319.773 3.213 40 10 DGCBMN Cc1ccc(-c2cnc(NCc3ccc(O)c(O)c3)n2C)cc1 ZINC000033738182 1193906297 /nfs/dbraw/zinc/90/62/97/1193906297.db2.gz ZKTJDYDVZKCDBA-UHFFFAOYSA-N 0 1 309.369 3.419 40 10 DGCBMN C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2O)N[C@H]1c1ccccc1O ZINC000097977080 431975215 /nfs/dbraw/zinc/97/52/15/431975215.db2.gz KRXSFOJTJIEHNA-GNTOHDJUSA-N 0 1 311.381 3.325 40 10 DGCBMN O=C1C(=C(O)c2ccccc2)SC(=S)N1c1ccccc1 ZINC000003843300 181048653 /nfs/dbraw/zinc/04/86/53/181048653.db2.gz GWFLQAMVJPUPNO-CQSZACIVSA-N 0 1 313.403 3.303 40 10 DGCBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000038185283 400395014 /nfs/dbraw/zinc/39/50/14/400395014.db2.gz XKSKZIGHCDAODD-UVTDQMKNSA-N 0 1 324.361 3.064 40 10 DGCBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1c(C)cc(C)cc1C ZINC000000475990 291631398 /nfs/dbraw/zinc/63/13/98/291631398.db2.gz KRIZXBAQWIVUNA-SXGWCWSVSA-N 0 1 323.396 3.200 40 10 DGCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CC=Cc1ccccc1 ZINC000000451621 275021393 /nfs/dbraw/zinc/02/13/93/275021393.db2.gz OLQILXDIRKPXFU-JBZDNPHWSA-N 0 1 322.320 3.338 40 10 DGCBMN O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1 ZINC000005025749 181192224 /nfs/dbraw/zinc/19/22/24/181192224.db2.gz FWKDJZICUNRHMG-UHFFFAOYSA-N 0 1 320.370 3.294 40 10 DGCBMN COc1ccc(CN2CCCCC[C@@H]2c2ccn(C)n2)c(O)c1 ZINC000019291077 431618372 /nfs/dbraw/zinc/61/83/72/431618372.db2.gz CQSLYDGDCOVHIS-QGZVFWFLSA-N 0 1 315.417 3.252 40 10 DGCBMN CC(=C\c1ccccc1)/C=C1/C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000409195237 434598712 /nfs/dbraw/zinc/59/87/12/434598712.db2.gz NTEOGOVGGZXWSL-DXHZZVMKSA-N 0 1 324.380 3.037 40 10 DGCBMN C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2O)N[C@@H]1c1ccccc1O ZINC000058171944 184084534 /nfs/dbraw/zinc/08/45/34/184084534.db2.gz KRXSFOJTJIEHNA-BMEPFDOTSA-N 0 1 311.381 3.325 40 10 DGCBMN O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\C=C/c1ccccc1 ZINC000016450981 296356766 /nfs/dbraw/zinc/35/67/66/296356766.db2.gz VJGITCDMOMKAQD-XCRWTIQCSA-N 0 1 324.380 3.037 40 10 DGCBMN Oc1cc2c(cc1O)[C@@H](c1ccccc1C(F)(F)F)NCC2 ZINC000019691367 280450960 /nfs/dbraw/zinc/45/09/60/280450960.db2.gz BFYLXAXYRKPZOY-OAHLLOKOSA-N 0 1 309.287 3.352 40 10 DGCBMN CCc1cccc(C)c1-n1c(C)cc(/C=C2/NC(=O)NC2=O)c1C ZINC000408959866 434595660 /nfs/dbraw/zinc/59/56/60/434595660.db2.gz HECPPQSBROQYFW-MHWRWJLKSA-N 0 1 323.396 3.145 40 10 DGCBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccccc1 ZINC000033315116 431811635 /nfs/dbraw/zinc/81/16/35/431811635.db2.gz XRWVWCACQNEXHT-KAMYIIQDSA-N 0 1 308.362 3.358 40 10 DGCBMN Nc1ccc(OCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 ZINC000062719577 184250390 /nfs/dbraw/zinc/25/03/90/184250390.db2.gz MCTZAKSSIZTMAW-UHFFFAOYSA-N 0 1 300.749 3.286 40 10 DGCBMN CCN(CC)CCOc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004783302 431301883 /nfs/dbraw/zinc/30/18/83/431301883.db2.gz UFKAGGWFBTZZGY-UHFFFAOYSA-N 0 1 323.392 3.183 40 10 DGCBMN O=C1C(=C(O)c2ccccc2)SC(=S)N1c1ccccc1 ZINC000003843301 181048593 /nfs/dbraw/zinc/04/85/93/181048593.db2.gz GWFLQAMVJPUPNO-AWEZNQCLSA-N 0 1 313.403 3.303 40 10 DGCBMN Oc1cc2c(cc1O)[C@H](c1ccc(C(F)(F)F)cc1)NCC2 ZINC000019691374 285381723 /nfs/dbraw/zinc/38/17/23/285381723.db2.gz VYYSRTCJNMCYJU-HNNXBMFYSA-N 0 1 309.287 3.352 40 10 DGCBMN Oc1cc2c(cc1O)[C@@H](c1ccc(C(F)(F)F)cc1)NCC2 ZINC000019691376 275060679 /nfs/dbraw/zinc/06/06/79/275060679.db2.gz VYYSRTCJNMCYJU-OAHLLOKOSA-N 0 1 309.287 3.352 40 10 DGCBMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1 ZINC000001574819 431229567 /nfs/dbraw/zinc/22/95/67/431229567.db2.gz WFFVOYIYKQPAFS-QZQOTICOSA-N 0 1 319.800 3.084 40 10 DGCBMN