smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C=Nc1ccc(-c2nn[n-]n2)cc1 95233118 1423402624 /nfs/dbraw/zinc/40/26/24/1423402624.db2.gz GJVSLZWVGBMXRF-UHFFFAOYSA-N -1 0 187.162 0.834 10 50 ACGERM ClCCCCc1nn[n-]n1 2546990 1423532790 /nfs/dbraw/zinc/53/27/90/1423532790.db2.gz AYCYAIFEVQSAON-UHFFFAOYSA-N -1 0 160.608 0.761 10 50 ACGERM C[C@@H](NC(=O)Cl)c1nn[n-]n1 238373535 1423559256 /nfs/dbraw/zinc/55/92/56/1423559256.db2.gz LVIQJURUOKTDAN-UWTATZPHSA-N -1 0 175.579 0.209 10 50 ACGERM ClCc1cn(Cc2nnn[n-]2)cn1 300769142 1423623147 /nfs/dbraw/zinc/62/31/47/1423623147.db2.gz ZCCJRLLDOMVMOQ-UHFFFAOYSA-N -1 0 198.617 0.183 10 50 ACGERM C[C@H](CN=C=S)c1nn[n-]n1 307250446 1424070093 /nfs/dbraw/zinc/07/00/93/1424070093.db2.gz MAELXZANTXPYQT-SCSAIBSYSA-N -1 0 169.213 0.406 10 50 ACGERM O=C=Nc1cccc(-c2nn[n-]n2)c1 95221400 1424162892 /nfs/dbraw/zinc/16/28/92/1424162892.db2.gz VFQZHIPUOQXBBK-UHFFFAOYSA-N -1 0 187.162 0.834 10 50 ACGERM O=C(CCCCl)Nc1nn[n-]n1 6157420 1424193195 /nfs/dbraw/zinc/19/31/95/1424193195.db2.gz JFNXAVFPARWCSE-UHFFFAOYSA-N -1 0 189.606 0.157 10 50 ACGERM N#CC(=CCC=O)c1nnn[n-]1 307952529 1424268132 /nfs/dbraw/zinc/26/81/32/1424268132.db2.gz WFNZYAYFDFCOPZ-LEWNYYKSSA-N -1 0 163.140 0.178 10 50 ACGERM C[C@H](N=C=S)c1nn[n-]n1 44931062 1424306186 /nfs/dbraw/zinc/30/61/86/1424306186.db2.gz LWVAPMVPJULPLU-VKHMYHEASA-N -1 0 155.186 0.364 10 50 ACGERM S=C=NCCCc1nn[n-]n1 307656256 1424508247 /nfs/dbraw/zinc/50/82/47/1424508247.db2.gz PYYYGZVIDGETEQ-UHFFFAOYSA-N -1 0 169.213 0.235 10 50 ACGERM C[C@@H](N=C=S)c1nn[n-]n1 44931063 1424561804 /nfs/dbraw/zinc/56/18/04/1424561804.db2.gz LWVAPMVPJULPLU-GSVOUGTGSA-N -1 0 155.186 0.364 10 50 ACGERM N#CC(=CCC=O)c1nnn[n-]1 307952530 1424589397 /nfs/dbraw/zinc/58/93/97/1424589397.db2.gz WFNZYAYFDFCOPZ-MWMWYHAWSA-N -1 0 163.140 0.178 10 50 ACGERM N#CC(=CCC=O)c1nnn[n-]1 238605562 1424606290 /nfs/dbraw/zinc/60/62/90/1424606290.db2.gz WFNZYAYFDFCOPZ-MGBLWKCQSA-N -1 0 163.140 0.178 10 50 ACGERM BrCCc1nn[n-]n1 88189822 1424684287 /nfs/dbraw/zinc/68/42/87/1424684287.db2.gz IUORGRIVAYGYGM-UHFFFAOYSA-N -1 0 177.005 0.137 10 50 ACGERM ClCCCc1nn[n-]n1 2546989 1424746199 /nfs/dbraw/zinc/74/61/99/1424746199.db2.gz BEFJEPIMKQDCBC-UHFFFAOYSA-N -1 0 146.581 0.371 10 50 ACGERM C[C@@H](CN=C=S)c1nn[n-]n1 307250445 1424754498 /nfs/dbraw/zinc/75/44/98/1424754498.db2.gz MAELXZANTXPYQT-BYPYZUCNSA-N -1 0 169.213 0.406 10 50 ACGERM C[C@H](NC(=O)Cl)c1nn[n-]n1 238432435 1424842065 /nfs/dbraw/zinc/84/20/65/1424842065.db2.gz LVIQJURUOKTDAN-REOHCLBHSA-N -1 0 175.579 0.209 10 50 ACGERM BrCc1nn[n-]n1 169725038 1424941803 /nfs/dbraw/zinc/94/18/03/1424941803.db2.gz XLBVEAUNOAKOTB-UHFFFAOYSA-N -1 0 162.978 0.095 10 50 ACGERM ClCc1cn(-c2nnn[n-]2)cn1 709830944 1425001357 /nfs/dbraw/zinc/00/13/57/1425001357.db2.gz IHUXHPMFGJDZCY-UHFFFAOYSA-N -1 0 184.590 0.124 10 50 ACGERM CSSCCNc1nnn[n-]1 693696785 1428674458 /nfs/dbraw/zinc/67/44/58/1428674458.db2.gz SIQYMJYQXHUDPR-UHFFFAOYSA-N -1 0 191.285 0.623 10 50 ACGERM C[C@@H](OC(=O)Cl)c1nn[n-]n1 958530800 1441695315 /nfs/dbraw/zinc/69/53/15/1441695315.db2.gz XMYUTKGIIXAAME-UWTATZPHSA-N -1 0 176.563 0.636 10 50 ACGERM N#CC(=CCC=O)c1nnn[n-]1 1083219098 1442050745 /nfs/dbraw/zinc/05/07/45/1442050745.db2.gz WFNZYAYFDFCOPZ-CRZUQTJNSA-N -1 0 163.140 0.178 10 50 ACGERM C[C@H](CCl)C(=O)Nc1nn[n-]n1 709789466 1446417027 /nfs/dbraw/zinc/41/70/27/1446417027.db2.gz DNYWHNKABDMBQR-GSVOUGTGSA-N -1 0 189.606 0.013 10 50 ACGERM C[C@H](OC(=O)Cl)c1nn[n-]n1 958530799 1446439599 /nfs/dbraw/zinc/43/95/99/1446439599.db2.gz XMYUTKGIIXAAME-REOHCLBHSA-N -1 0 176.563 0.636 10 50 ACGERM C[C@@H](CCl)C(=O)Nc1nn[n-]n1 709789468 1449809791 /nfs/dbraw/zinc/80/97/91/1449809791.db2.gz DNYWHNKABDMBQR-VKHMYHEASA-N -1 0 189.606 0.013 10 50 ACGERM N#C/C=C(\N)CCC(=O)[O-] 216649779 267917449 /nfs/dbraw/zinc/91/74/49/267917449.db2.gz QWSFKSGKORAYFI-HYXAFXHYSA-N -1 0 140.142 0.217 10 50 ACGERM