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)c1[nH+]c2ccccc2n1Cc1ccc(C(C)(C)C)cc1 ZINC000001473057 563284078 /nfs/dbraw/zinc/28/40/78/563284078.db2.gz ZKBIPDGDDKKRBD-UHFFFAOYSA-N 1 2 306.453 5.506 40 0 DKABLO c1ccc(C[N@@H+]2Cc3c4ccccc4n(-c4ccccc4)c3C2)cc1 ZINC000001564986 568412304 /nfs/dbraw/zinc/41/23/04/568412304.db2.gz QWQWXDRTKPXTSX-UHFFFAOYSA-N 1 2 324.427 5.146 40 0 DKABLO c1ccc(C[N@H+]2Cc3c4ccccc4n(-c4ccccc4)c3C2)cc1 ZINC000001564986 568412303 /nfs/dbraw/zinc/41/23/03/568412303.db2.gz QWQWXDRTKPXTSX-UHFFFAOYSA-N 1 2 324.427 5.146 40 0 DKABLO CCN(CC)c1ccc(CCc2ccc([NH+](CC)CC)cc2)cc1 ZINC000001665869 180885895 /nfs/dbraw/zinc/88/58/95/180885895.db2.gz PTGCUFMAKCHQNB-UHFFFAOYSA-N 1 2 324.512 5.164 40 0 DKABLO C[N@@H+](Cc1ccccc1)[C@@H](OCc1ccccc1)c1ccccc1 ZINC000001666032 563290034 /nfs/dbraw/zinc/29/00/34/563290034.db2.gz YKXPSCPGBYESAP-QFIPXVFZSA-N 1 2 317.432 5.034 40 0 DKABLO C[N@H+](Cc1ccccc1)[C@@H](OCc1ccccc1)c1ccccc1 ZINC000001666032 563290033 /nfs/dbraw/zinc/29/00/33/563290033.db2.gz YKXPSCPGBYESAP-QFIPXVFZSA-N 1 2 317.432 5.034 40 0 DKABLO Cc1cc(N2CCCCC2)[nH+]c2ccc(Cc3ccccc3)cc12 ZINC000001683241 563290965 /nfs/dbraw/zinc/29/09/65/563290965.db2.gz SXZFGNDBGSAWFF-UHFFFAOYSA-N 1 2 316.448 5.124 40 0 DKABLO Cc1cc(NC(c2ccccc2)c2ccccc2)[nH+]c2ccccc12 ZINC000001708738 180890091 /nfs/dbraw/zinc/89/00/91/180890091.db2.gz LXJZPMPKFXYPHL-UHFFFAOYSA-N 1 2 324.427 5.745 40 0 DKABLO Cc1cc(NCc2ccc(Cl)c(Cl)c2)[nH+]c2ccccc12 ZINC000001708782 563292637 /nfs/dbraw/zinc/29/26/37/563292637.db2.gz PSFLVVRVXZBCSL-UHFFFAOYSA-N 1 2 317.219 5.462 40 0 DKABLO C[N@@H+](Cc1ccccc1)[C@H](OCc1ccccc1)c1ccccc1 ZINC000002048297 563298579 /nfs/dbraw/zinc/29/85/79/563298579.db2.gz YKXPSCPGBYESAP-JOCHJYFZSA-N 1 2 317.432 5.034 40 0 DKABLO C[N@H+](Cc1ccccc1)[C@H](OCc1ccccc1)c1ccccc1 ZINC000002048297 563298575 /nfs/dbraw/zinc/29/85/75/563298575.db2.gz YKXPSCPGBYESAP-JOCHJYFZSA-N 1 2 317.432 5.034 40 0 DKABLO CC[C@@H](CC(C)C)Nc1ccc([NH2+][C@@H](CC)CC(C)C)cc1 ZINC000004715058 181141503 /nfs/dbraw/zinc/14/15/03/181141503.db2.gz UKZGYDMZONDGPW-ROUUACIJSA-N 1 2 304.522 6.160 40 0 DKABLO CC[C@H](CC(C)C)Nc1ccc([NH2+][C@H](CC)CC(C)C)cc1 ZINC000004715061 181141959 /nfs/dbraw/zinc/14/19/59/181141959.db2.gz UKZGYDMZONDGPW-QZTJIDSGSA-N 1 2 304.522 6.160 40 0 DKABLO Cc1cc(Nc2ccc(-c3ccccc3)cc2)[nH+]c2ccccc12 ZINC000005337036 181230767 /nfs/dbraw/zinc/23/07/67/181230767.db2.gz QIDOPGCOPQGPGO-UHFFFAOYSA-N 1 2 310.400 5.954 40 0 DKABLO Cc1cc(Nc2cccc(Br)c2)[nH+]c2ccccc12 ZINC000005337043 181231042 /nfs/dbraw/zinc/23/10/42/181231042.db2.gz YNQQZCUJTUWLTJ-UHFFFAOYSA-N 1 2 313.198 5.049 40 0 DKABLO CCCCC[C@H](Cn1cc[nH+]c1)c1ccccc1Br ZINC000013207373 563379299 /nfs/dbraw/zinc/37/92/99/563379299.db2.gz VQJIIQOKWSSBBY-CQSZACIVSA-N 1 2 321.262 5.010 40 0 DKABLO CCCCC[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000013207375 563379482 /nfs/dbraw/zinc/37/94/82/563379482.db2.gz QTNKNJMXJBWXCT-CYBMUJFWSA-N 1 2 311.256 5.554 40 0 DKABLO c1ccc2c(c1)[nH+]c(NC1CCCCC1)nc2NC1CCCCC1 ZINC000013633724 563467296 /nfs/dbraw/zinc/46/72/96/563467296.db2.gz NZIIGEHBRMKNAO-UHFFFAOYSA-N 1 2 324.472 5.119 40 0 DKABLO Cc1cc(C)c([C@@H]2CC[N@H+](c3c(C)cc(C)cc3C)C2)c(C)c1 ZINC000016696964 182058007 /nfs/dbraw/zinc/05/80/07/182058007.db2.gz BKASBJLHMOIWFJ-HXUWFJFHSA-N 1 2 307.481 5.531 40 0 DKABLO Cc1cc(C)c([C@@H]2CC[N@@H+](c3c(C)cc(C)cc3C)C2)c(C)c1 ZINC000016696964 182058006 /nfs/dbraw/zinc/05/80/06/182058006.db2.gz BKASBJLHMOIWFJ-HXUWFJFHSA-N 1 2 307.481 5.531 40 0 DKABLO Cc1cc(C)c([C@H]2CC[N@H+](c3c(C)cc(C)cc3C)C2)c(C)c1 ZINC000016696966 182057936 /nfs/dbraw/zinc/05/79/36/182057936.db2.gz BKASBJLHMOIWFJ-FQEVSTJZSA-N 1 2 307.481 5.531 40 0 DKABLO Cc1cc(C)c([C@H]2CC[N@@H+](c3c(C)cc(C)cc3C)C2)c(C)c1 ZINC000016696966 182057934 /nfs/dbraw/zinc/05/79/34/182057934.db2.gz BKASBJLHMOIWFJ-FQEVSTJZSA-N 1 2 307.481 5.531 40 0 DKABLO CCCCC[C@@H](Cn1cc[nH+]c1)c1ccccc1Br ZINC000017106764 182074777 /nfs/dbraw/zinc/07/47/77/182074777.db2.gz VQJIIQOKWSSBBY-AWEZNQCLSA-N 1 2 321.262 5.010 40 0 DKABLO CCCCC[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000017106768 182075076 /nfs/dbraw/zinc/07/50/76/182075076.db2.gz QTNKNJMXJBWXCT-ZDUSSCGKSA-N 1 2 311.256 5.554 40 0 DKABLO CC[C@H](CC(C)C)[NH2+]c1ccc(N[C@@H](CC)CC(C)C)cc1 ZINC000017314990 182082697 /nfs/dbraw/zinc/08/26/97/182082697.db2.gz UKZGYDMZONDGPW-HDICACEKSA-N 1 2 304.522 6.160 40 0 DKABLO CC[C@H](CC(C)C)Nc1ccc([NH2+][C@@H](CC)CC(C)C)cc1 ZINC000017314990 182082696 /nfs/dbraw/zinc/08/26/96/182082696.db2.gz UKZGYDMZONDGPW-HDICACEKSA-N 1 2 304.522 6.160 40 0 DKABLO CC1CCC2(CC1)N=C1CC[C@H](C)C[C@H]1C1(CCC(C)CC1)[NH2+]2 ZINC000019319285 182115158 /nfs/dbraw/zinc/11/51/58/182115158.db2.gz SNCVDKMWIGLGTO-GVJVWXKDSA-N 1 2 316.533 5.322 40 0 DKABLO CC1CCC2(CC1)N=C1CC[C@@H](C)C[C@H]1C1(CCC(C)CC1)[NH2+]2 ZINC000019319287 182115226 /nfs/dbraw/zinc/11/52/26/182115226.db2.gz SNCVDKMWIGLGTO-QFPWDHHXSA-N 1 2 316.533 5.322 40 0 DKABLO CC1CCC2(CC1)N=C1CC[C@H](C)C[C@@H]1C1(CCC(C)CC1)[NH2+]2 ZINC000019319290 182114987 /nfs/dbraw/zinc/11/49/87/182114987.db2.gz SNCVDKMWIGLGTO-CAORYKIWSA-N 1 2 316.533 5.322 40 0 DKABLO CC1CCC2(CC1)N=C1CC[C@@H](C)C[C@@H]1C1(CCC(C)CC1)[NH2+]2 ZINC000019319292 182114851 /nfs/dbraw/zinc/11/48/51/182114851.db2.gz SNCVDKMWIGLGTO-IXXNZFFSSA-N 1 2 316.533 5.322 40 0 DKABLO CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)[NH+]=C1C ZINC000028570356 563878169 /nfs/dbraw/zinc/87/81/69/563878169.db2.gz SZXDNGVQRDTJSD-VBKFSLOCSA-N 1 2 323.440 5.341 40 0 in-vivo DKABLO CCc1[nH+]c2ccccc2n1CCCCOc1ccc(CC)cc1 ZINC000031903306 563441525 /nfs/dbraw/zinc/44/15/25/563441525.db2.gz LTTSYHRSTUAQLM-UHFFFAOYSA-N 1 2 322.452 5.020 40 0 DKABLO Fc1ccc2[nH+]ccc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000032607220 563889457 /nfs/dbraw/zinc/88/94/57/563889457.db2.gz ZXTOBMNRBRJGNK-UHFFFAOYSA-N 1 2 306.262 5.136 40 0 DKABLO CCOc1ccc(Nc2cc(C)c3cc(C)cc(C)c3[nH+]2)cc1 ZINC000041127801 183169549 /nfs/dbraw/zinc/16/95/49/183169549.db2.gz IIVUYDVAJOFTIY-UHFFFAOYSA-N 1 2 306.409 5.302 40 0 DKABLO CCOc1ccccc1Nc1cc(C)c2cc(C)cc(C)c2[nH+]1 ZINC000041127806 183169779 /nfs/dbraw/zinc/16/97/79/183169779.db2.gz RBXFEZRRALLHMO-UHFFFAOYSA-N 1 2 306.409 5.302 40 0 DKABLO CSc1ccc(Nc2cc(C)c3cc(C)cc(C)c3[nH+]2)cc1 ZINC000041127820 183169879 /nfs/dbraw/zinc/16/98/79/183169879.db2.gz XBZNAYPWHXXEDF-UHFFFAOYSA-N 1 2 308.450 5.626 40 0 DKABLO Cc1cc(C)c2[nH+]c(Nc3ccc(C)c(Cl)c3)cc(C)c2c1 ZINC000041127821 183169527 /nfs/dbraw/zinc/16/95/27/183169527.db2.gz UPFWJIZMAWWTFA-UHFFFAOYSA-N 1 2 310.828 5.865 40 0 DKABLO Cc1cc(C)c2[nH+]c(Nc3cccc(Cl)c3C)cc(C)c2c1 ZINC000041127823 183169670 /nfs/dbraw/zinc/16/96/70/183169670.db2.gz MOBXUYLNUISFEK-UHFFFAOYSA-N 1 2 310.828 5.865 40 0 DKABLO Cc1cc2[nH]c(C(c3ccccc3)c3ccccc3)[nH+]c2cc1C ZINC000057797400 184053429 /nfs/dbraw/zinc/05/34/29/184053429.db2.gz YSVOMBQMXPNOIT-UHFFFAOYSA-N 1 2 312.416 5.360 40 0 DKABLO CCCCc1ccc2[nH]c3c(c2c1)CC[N@@H+](Cc1ccccc1)C3 ZINC000068605587 563495491 /nfs/dbraw/zinc/49/54/91/563495491.db2.gz BXMHOYUSZNZBAN-UHFFFAOYSA-N 1 2 318.464 5.069 40 0 DKABLO CCCCc1ccc2[nH]c3c(c2c1)CC[N@H+](Cc1ccccc1)C3 ZINC000068605587 563495488 /nfs/dbraw/zinc/49/54/88/563495488.db2.gz BXMHOYUSZNZBAN-UHFFFAOYSA-N 1 2 318.464 5.069 40 0 DKABLO Cc1cc2[nH+]c(-c3cccc4c(Cl)cccc34)[nH]c2c(C)c1 ZINC000070462756 563812786 /nfs/dbraw/zinc/81/27/86/563812786.db2.gz XXZPEUILCIMPDM-UHFFFAOYSA-N 1 2 306.796 5.653 40 0 DKABLO Cc1cc[nH+]c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000228952497 563516510 /nfs/dbraw/zinc/51/65/10/563516510.db2.gz TXOQAYRXPCBPDG-UHFFFAOYSA-N 1 2 320.236 5.171 40 0 DKABLO Cc1cc[nH+]c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000228952794 563914706 /nfs/dbraw/zinc/91/47/06/563914706.db2.gz DRHVUNTXHHHNGR-UHFFFAOYSA-N 1 2 320.236 5.171 40 0 DKABLO CC(C)(C)Nc1nc(Nc2ccccc2)cc(-c2ccccc2)[nH+]1 ZINC000243030539 563925697 /nfs/dbraw/zinc/92/56/97/563925697.db2.gz HZUMKINSIOXTBU-UHFFFAOYSA-N 1 2 318.424 5.098 40 0 DKABLO CC[C@H](C)Nc1nc(Nc2ccccc2)cc(-c2ccccc2)[nH+]1 ZINC000243074678 563925746 /nfs/dbraw/zinc/92/57/46/563925746.db2.gz INDWFXNAWNSRKV-HNNXBMFYSA-N 1 2 318.424 5.098 40 0 DKABLO CC[C@@H](C)Nc1nc(Nc2ccccc2)cc(-c2ccccc2)[nH+]1 ZINC000243074679 563925713 /nfs/dbraw/zinc/92/57/13/563925713.db2.gz INDWFXNAWNSRKV-OAHLLOKOSA-N 1 2 318.424 5.098 40 0 DKABLO Cc1ccccc1Nc1cc(-c2ccccc2)[nH+]c(NC(C)C)n1 ZINC000243230606 563925699 /nfs/dbraw/zinc/92/56/99/563925699.db2.gz KMSFAHKXXFXBHP-UHFFFAOYSA-N 1 2 318.424 5.016 40 0 DKABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC(C)C)n2)cc1 ZINC000244416834 563925706 /nfs/dbraw/zinc/92/57/06/563925706.db2.gz YRGMRPFBWYLKTB-UHFFFAOYSA-N 1 2 318.424 5.016 40 0 DKABLO CC(C)c1cc(N2CCCC[C@H]2C(C)C)[nH+]c2c(O)cccc12 ZINC000685937915 563927053 /nfs/dbraw/zinc/92/70/53/563927053.db2.gz AWULDQQJVPMMOE-KRWDZBQOSA-N 1 2 312.457 5.079 40 0 DKABLO CC(C)c1cc(N2CCCC[C@@H]2C(C)C)[nH+]c2c(O)cccc12 ZINC000685937916 563926970 /nfs/dbraw/zinc/92/69/70/563926970.db2.gz AWULDQQJVPMMOE-QGZVFWFLSA-N 1 2 312.457 5.079 40 0 DKABLO