smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccnc2sc3ccccc3c(=O)c12 ZINC000001651638 187584171 /nfs/dbraw/zinc/58/41/71/187584171.db2.gz GXJACKJMPVJWHZ-UHFFFAOYSA-N 0 0 227.288 3.118 1 5 BGBFRN CC1C[C@@H]2CCCC3CCC[C@@H](C1)[N+]32[O-] ZINC000003649976 717097002 /nfs/dbraw/zinc/09/70/02/717097002.db2.gz NJQZDKSCLZDPMI-SCUKAZRWSA-N 0 0 209.333 3.205 1 5 BGBFRN O=c1c2ccccc2oc2c3cccnc3ccc12 ZINC000005594085 182988670 /nfs/dbraw/zinc/98/86/70/182988670.db2.gz MDEPZIXJRCRRHW-UHFFFAOYSA-N 0 0 247.253 3.494 1 5 BGBFRN CCCC[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000005784606 169014259 /nfs/dbraw/zinc/01/42/59/169014259.db2.gz ZNTMTVVDNBCKBS-LBPRGKRZSA-N 0 0 248.282 3.278 1 5 BGBFRN Cc1ccc2nc3cc(C)c(=O)cc-3sc2c1 ZINC000005809362 178979961 /nfs/dbraw/zinc/97/99/61/178979961.db2.gz TVVHYPAXJOOOSG-UHFFFAOYSA-N 0 0 241.315 3.378 1 5 BGBFRN Cc1ccc(C)c2sc3cc(=O)ccc-3nc12 ZINC000005809363 178508992 /nfs/dbraw/zinc/50/89/92/178508992.db2.gz BXKDVWREKPIWIK-UHFFFAOYSA-N 0 0 241.315 3.378 1 5 BGBFRN Cn1cc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000006523750 180627099 /nfs/dbraw/zinc/62/70/99/180627099.db2.gz IXHZMVKWNYSMCL-UHFFFAOYSA-N 0 0 236.658 3.254 1 5 BGBFRN O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)cc1 ZINC000006536299 187248459 /nfs/dbraw/zinc/24/84/59/187248459.db2.gz XBTKRZHYEMVQOD-UHFFFAOYSA-N 0 0 222.631 3.243 1 5 BGBFRN OCc1cc2ccncc2c2c3ccccc3[nH]c21 ZINC000012941962 183161646 /nfs/dbraw/zinc/16/16/46/183161646.db2.gz HOUVAUDXFZGBEW-UHFFFAOYSA-N 0 0 248.285 3.362 1 5 BGBFRN Cc1cc2ccc3c(=O)c(C)c(C)oc3c2cn1 ZINC000013373566 178297240 /nfs/dbraw/zinc/29/72/40/178297240.db2.gz UCURHOJUSAYQKR-UHFFFAOYSA-N 0 0 239.274 3.266 1 5 BGBFRN CC1=C[C@H]2CCC[C@@H]3CCC[C@@H](C1)[N+]23[O-] ZINC000014439577 717110221 /nfs/dbraw/zinc/11/02/21/717110221.db2.gz LJUPKMWFUIBDDA-HABKJSAYSA-N 0 0 207.317 3.125 1 5 BGBFRN [O-][N+]12CCCC[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000014616454 717110870 /nfs/dbraw/zinc/11/08/70/717110870.db2.gz UMVGRFOTOHQYTQ-MBIQTGHCSA-N 0 0 242.322 3.264 1 5 BGBFRN COc1cc(O)cc2ccc3cc(O)ccc3c21 ZINC000014651052 175006638 /nfs/dbraw/zinc/00/66/38/175006638.db2.gz CJYQJCATAOEZRC-UHFFFAOYSA-N 0 0 240.258 3.413 1 5 biogenic,in-vitro BGBFRN [O-][n+]1ccc2ccc3[nH]c4ccccc4c3c2c1 ZINC000014945700 183318760 /nfs/dbraw/zinc/31/87/60/183318760.db2.gz SYFXDHJFHAXVQA-UHFFFAOYSA-N 0 0 234.258 3.108 1 5 BGBFRN [O-][n+]1ccc2c3c(ccc2c1)[nH]c1ccccc13 ZINC000014945701 183318598 /nfs/dbraw/zinc/31/85/98/183318598.db2.gz DVVHUVMPDDHBDZ-UHFFFAOYSA-N 0 0 234.258 3.108 1 5 BGBFRN CC1C[C@H]2CCCC3CCC[C@H](C1)[N+]32[O-] ZINC000015146116 717111167 /nfs/dbraw/zinc/11/11/67/717111167.db2.gz NJQZDKSCLZDPMI-AJJGBRRESA-N 0 0 209.333 3.205 1 5 BGBFRN Cc1ncccc1Oc1ccccc1[N+](=O)[O-] ZINC000027094613 180227266 /nfs/dbraw/zinc/22/72/66/180227266.db2.gz VYUQUTCARVJMII-UHFFFAOYSA-N 0 0 230.223 3.091 1 5 BGBFRN Cc1cc(C)c2[nH]c(=O)c3ccccc3c2c1 ZINC000028645713 188110208 /nfs/dbraw/zinc/11/02/08/188110208.db2.gz CYJBFJDGIFYSFP-UHFFFAOYSA-N 0 0 223.275 3.298 1 5 BGBFRN CCNc1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000028645738 170174473 /nfs/dbraw/zinc/17/44/73/170174473.db2.gz FKWUFWGODJQYSU-UHFFFAOYSA-N 0 0 238.290 3.113 1 5 BGBFRN Cc1cccc2c1[nH]c(=O)c1c3ccccc3cn12 ZINC000029051924 179225431 /nfs/dbraw/zinc/22/54/31/179225431.db2.gz SYDOFTITSJEAJU-UHFFFAOYSA-N 0 0 248.285 3.242 1 5 BGBFRN Cc1cccc2c(=O)[nH]c3cc(F)ccc3c12 ZINC000029406492 179208181 /nfs/dbraw/zinc/20/81/81/179208181.db2.gz WEHLYQNQYDVLRY-UHFFFAOYSA-N 0 0 227.238 3.129 1 5 BGBFRN OCc1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000034484120 183160761 /nfs/dbraw/zinc/16/07/61/183160761.db2.gz RWJZVUQGEMKOJB-UHFFFAOYSA-N 0 0 248.285 3.362 1 5 BGBFRN Cc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000040425169 178514357 /nfs/dbraw/zinc/51/43/57/178514357.db2.gz CVXOVGYZDQEVGF-UHFFFAOYSA-N 0 0 241.246 3.383 1 5 BGBFRN OCc1c[nH]c2c1ccc1c3ccccc3[nH]c12 ZINC000045315678 183160415 /nfs/dbraw/zinc/16/04/15/183160415.db2.gz VOSIZKZMNWMHTH-UHFFFAOYSA-N 0 0 236.274 3.295 1 5 BGBFRN O=c1c2ccccc2[nH]c2c(Cl)ccc(O)c12 ZINC000058608780 182987811 /nfs/dbraw/zinc/98/78/11/182987811.db2.gz JQSILTIVPFEGLU-UHFFFAOYSA-N 0 0 245.665 3.040 1 5 BGBFRN CC[N+]([O-])(CC)CCc1c[nH]c2ccccc12 ZINC000071335430 717133009 /nfs/dbraw/zinc/13/30/09/717133009.db2.gz UBHPJXQEVBZQLF-UHFFFAOYSA-N 0 0 232.327 3.065 1 5 BGBFRN O=c1oc2ccccc2c2c3ccccc3[nH]c21 ZINC000073199118 187277771 /nfs/dbraw/zinc/27/77/71/187277771.db2.gz VZKJSWBBUBMZKX-UHFFFAOYSA-N 0 0 235.242 3.428 1 5 BGBFRN CCC[N+](CCC)(CCC)CCCCC(=O)[O-] ZINC000084385801 169559871 /nfs/dbraw/zinc/55/98/71/169559871.db2.gz KXISQJZBHWAEGI-UHFFFAOYSA-O 0 0 244.399 3.288 1 5 BGBFRN Cc1noc2cc3c4ccccc4[nH]c3nc12 ZINC000095573186 180501121 /nfs/dbraw/zinc/50/11/21/180501121.db2.gz WYNSLLDOLRIVOR-UHFFFAOYSA-N 0 0 223.235 3.166 1 5 BGBFRN COc1ccc2c(cnc3ccc(OC)cc32)c1 ZINC000095580917 175222589 /nfs/dbraw/zinc/22/25/89/175222589.db2.gz AHYAAWPGDWLSTK-UHFFFAOYSA-N 0 0 239.274 3.405 1 5 BGBFRN COc1ccc2cnc3ccc(O)cc3c2c1 ZINC000095582561 175226578 /nfs/dbraw/zinc/22/65/78/175226578.db2.gz LNXZOIZCCROTGY-UHFFFAOYSA-N 0 0 225.247 3.102 1 5 BGBFRN COc1ccc2c(cnc3ccc(O)cc32)c1 ZINC000095583219 175222531 /nfs/dbraw/zinc/22/25/31/175222531.db2.gz BNUNXAFDDHNERT-UHFFFAOYSA-N 0 0 225.247 3.102 1 5 BGBFRN COc1ccc2cnc3ccc(OC)cc3c2c1 ZINC000095584887 175226819 /nfs/dbraw/zinc/22/68/19/175226819.db2.gz PYONHXPTIKWFIO-UHFFFAOYSA-N 0 0 239.274 3.405 1 5 BGBFRN O=c1ccc2c3[nH]c4ccccc4c3ccc2o1 ZINC000096910327 183001267 /nfs/dbraw/zinc/00/12/67/183001267.db2.gz HXUPQUYVWXTAFE-UHFFFAOYSA-N 0 0 235.242 3.428 1 5 BGBFRN O=[N+]([O-])c1ccc(F)cc1-c1ccsc1 ZINC000103207125 182932645 /nfs/dbraw/zinc/93/26/45/182932645.db2.gz HORUFUMIERTEAF-UHFFFAOYSA-N 0 0 223.228 3.462 1 5 BGBFRN Nc1nc2ccccc2c2ccc(F)cc12 ZINC000169350044 181793972 /nfs/dbraw/zinc/79/39/72/181793972.db2.gz YVWJBOWPKHDXLI-UHFFFAOYSA-N 0 0 212.227 3.109 1 5 BGBFRN C[C@H]1C[C@H]2CCC[C@@H]3CCC[C@@H](C1)[N+]23[O-] ZINC000238749848 717162690 /nfs/dbraw/zinc/16/26/90/717162690.db2.gz NJQZDKSCLZDPMI-PLADLKKGSA-N 0 0 209.333 3.205 1 5 BGBFRN CC1=C[C@@H]2CCC[C@@H]3CCC[C@@H](C1)[N+]23[O-] ZINC000238752290 717162696 /nfs/dbraw/zinc/16/26/96/717162696.db2.gz LJUPKMWFUIBDDA-PYXFJAETSA-N 0 0 207.317 3.125 1 5 BGBFRN O=C1c2cccc3cc4ccccc4c(c23)[C@@H]1O ZINC000205454099 368403590 /nfs/dbraw/zinc/40/35/90/368403590.db2.gz MXNRQHVLJDBXSG-INIZCTEOSA-N 0 0 234.254 3.223 2 5 BGBFRN O=C1c2cccc3cc4ccccc4c(c23)[C@H]1O ZINC000205454112 368403593 /nfs/dbraw/zinc/40/35/93/368403593.db2.gz MXNRQHVLJDBXSG-MRXNPFEDSA-N 0 0 234.254 3.223 2 5 BGBFRN Fc1ccc2nc3[nH]c4ccccc4c3nc2c1 ZINC000006492967 180991532 /nfs/dbraw/zinc/99/15/32/180991532.db2.gz XSBHLWCNFQDDTO-UHFFFAOYSA-N 0 0 237.237 3.403 3 5 BGBFRN S=c1[nH]ncn2c1cc1oc3ccccc3c12 ZINC000013554651 183314343 /nfs/dbraw/zinc/31/43/43/183314343.db2.gz RNPKETKCTOFXJM-UHFFFAOYSA-N 0 0 241.275 3.291 3 5 BGBFRN Cn1c2ccccc2c2c1c1ccccc1oc2=O ZINC000039201511 180626142 /nfs/dbraw/zinc/62/61/42/180626142.db2.gz NPHMABSNHRNCIE-UHFFFAOYSA-N 0 0 249.269 3.438 3 5 BGBFRN O=c1oc2ccccc2c2c3ccccc3ncc12 ZINC000061704728 188128472 /nfs/dbraw/zinc/12/84/72/188128472.db2.gz WVDIIQANZQIMSI-UHFFFAOYSA-N 0 0 247.253 3.494 3 5 BGBFRN