smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(=O)[n-]c(SCc2cc([O-])ccc2[N+](=O)[O-])n1 ZINC000436476196 433975773 /nfs/dbraw/zinc/97/57/73/433975773.db2.gz RAIOHXHRFQGJFK-UHFFFAOYSA-N -2 1 321.358 3.041 20 5 DGBDML O=C([O-])c1cc(Nc2ccc([O-])c(Cl)c2)cc([N+](=O)[O-])c1 ZINC001176679808 1098404985 /nfs/dbraw/zinc/40/49/85/1098404985.db2.gz OKIGPZKJJBCZSM-UHFFFAOYSA-N -2 1 308.677 3.396 20 5 DGBDML C[C@@H](Oc1nc(C(F)(F)F)cc([O-])c1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001228859208 1097205545 /nfs/dbraw/zinc/20/55/45/1097205545.db2.gz JFKPUVDQTZIGIS-SSDOTTSWSA-N -2 1 315.227 3.182 20 5 DGBDML O=C([O-])c1ccc(Nc2cc(F)c([O-])c(F)c2)cc1[N+](=O)[O-] ZINC001174504778 1097753539 /nfs/dbraw/zinc/75/35/39/1097753539.db2.gz JLEOAWPXLYDYKZ-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1ccc(Nc2cc(F)c(F)cc2[O-])cc1[N+](=O)[O-] ZINC001174507274 1097755747 /nfs/dbraw/zinc/75/57/47/1097755747.db2.gz GSUCFVUBQOGYFK-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1cc(Nc2ccc([O-])c(F)c2F)cc([N+](=O)[O-])c1 ZINC001176676684 1098404413 /nfs/dbraw/zinc/40/44/13/1098404413.db2.gz HYNVPBVVWMQRHK-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1cc(Nc2cc(F)c(F)cc2[O-])cc([N+](=O)[O-])c1 ZINC001176679797 1098405170 /nfs/dbraw/zinc/40/51/70/1098405170.db2.gz NYGYNAWQMHQDEC-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=[N+]([O-])c1cc(-c2nc3ccc(C(F)F)cc3[nH]2)c([O-])cc1[O-] ZINC001251086498 1105628145 /nfs/dbraw/zinc/62/81/45/1105628145.db2.gz CKSUAYCPDNAENJ-UHFFFAOYSA-N -2 1 321.239 3.487 20 5 DGBDML O=C([O-])c1cc(Nc2c(F)cc([O-])cc2F)cc([N+](=O)[O-])c1 ZINC001176680237 1098406198 /nfs/dbraw/zinc/40/61/98/1098406198.db2.gz VRUSYPOHRPZNLZ-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML C[C@H](Oc1nc(C(F)(F)F)cc([O-])c1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001228859209 1097205001 /nfs/dbraw/zinc/20/50/01/1097205001.db2.gz JFKPUVDQTZIGIS-ZETCQYMHSA-N -2 1 315.227 3.182 20 5 DGBDML O=C([O-])c1ccc(Nc2ccc([O-])c(Cl)c2)cc1[N+](=O)[O-] ZINC001174504964 1097754010 /nfs/dbraw/zinc/75/40/10/1097754010.db2.gz NDNNKUVVURWKRY-UHFFFAOYSA-N -2 1 308.677 3.396 20 5 DGBDML O=C([O-])c1ccc(Nc2cc(F)cc(F)c2[O-])cc1[N+](=O)[O-] ZINC001174505963 1097754761 /nfs/dbraw/zinc/75/47/61/1097754761.db2.gz WKNJXLIAVNBZBW-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1cc(Nc2cc(F)cc(F)c2[O-])cc([N+](=O)[O-])c1 ZINC001176679541 1098405214 /nfs/dbraw/zinc/40/52/14/1098405214.db2.gz MAUORUCXAOOSEE-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1cc(Nc2cc(F)c([O-])cc2F)cc([N+](=O)[O-])c1 ZINC001176680054 1098406110 /nfs/dbraw/zinc/40/61/10/1098406110.db2.gz NMKFEOGGGHGCLI-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc([O-])c2ccccc2c1 ZINC000350668341 433248743 /nfs/dbraw/zinc/24/87/43/433248743.db2.gz HRRAEPKKKYDSRY-UHFFFAOYSA-N -2 1 324.292 3.412 20 5 DGBDML O=C([O-])c1cc(Nc2cc([O-])c(F)c(F)c2)cc([N+](=O)[O-])c1 ZINC001176680789 1098406280 /nfs/dbraw/zinc/40/62/80/1098406280.db2.gz YFRMOXLBPOUOTR-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1ccc(Nc2c(F)cc([O-])cc2F)cc1[N+](=O)[O-] ZINC001174505330 1097754670 /nfs/dbraw/zinc/75/46/70/1097754670.db2.gz UUAPMJJXUAIGTP-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1ccnc(-c2nc3cc4ccccc4cc3c(=O)[n-]2)c1 ZINC000833334310 629586642 /nfs/dbraw/zinc/58/66/42/629586642.db2.gz FHINEOFLYYTUOD-UHFFFAOYSA-N -2 1 317.304 3.249 20 5 DGBDML O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1ccc2ccccc2c1[O-] ZINC000776204693 623395707 /nfs/dbraw/zinc/39/57/07/623395707.db2.gz QPACDOHLRPUKML-UHFFFAOYSA-N -2 1 324.292 3.412 20 5 DGBDML O=C([O-])c1ccc(Nc2cccc(Cl)c2[O-])cc1[N+](=O)[O-] ZINC001174504710 1097753994 /nfs/dbraw/zinc/75/39/94/1097753994.db2.gz GHVKBADUEUCNQB-UHFFFAOYSA-N -2 1 308.677 3.396 20 5 DGBDML O=C([O-])c1cc(Nc2cc(F)c([O-])c(F)c2)cc([N+](=O)[O-])c1 ZINC001176679768 1098405402 /nfs/dbraw/zinc/40/54/02/1098405402.db2.gz MDYJRSQHSGNKRG-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc2ccccc2cc1[O-] ZINC001567229580 1190082249 /nfs/dbraw/zinc/08/22/49/1190082249.db2.gz KNCKZCLTJODCCF-UHFFFAOYSA-N -2 1 324.292 3.412 20 5 DGBDML COc1c(O)ccc2c(=O)c3c(OC(C)C)cc([O-])cc3oc21 ZINC001234750046 1098658605 /nfs/dbraw/zinc/65/86/05/1098658605.db2.gz WCXXMKXDVHAJPY-UHFFFAOYSA-N -2 1 316.309 3.153 20 5 DGBDML O=C([O-])c1ccc([N+](=O)[O-])c(NCc2ccc([O-])c(Cl)c2)c1 ZINC001602405846 1192977440 /nfs/dbraw/zinc/97/74/40/1192977440.db2.gz QZSSWKPEEZMZKK-UHFFFAOYSA-N -2 1 322.704 3.264 20 5 DGBDML O=C([O-])c1ccc(Nc2ccc([O-])c(F)c2F)cc1[N+](=O)[O-] ZINC001174504061 1097753613 /nfs/dbraw/zinc/75/36/13/1097753613.db2.gz BMEZXNHVEVDJDN-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1ccc(Nc2cc(F)c([O-])cc2F)cc1[N+](=O)[O-] ZINC001174508073 1097755493 /nfs/dbraw/zinc/75/54/93/1097755493.db2.gz WGHYTSITOYVODJ-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C([O-])c1cc(Nc2cccc(Cl)c2[O-])cc([N+](=O)[O-])c1 ZINC001176677095 1098404638 /nfs/dbraw/zinc/40/46/38/1098404638.db2.gz LUYBNQPTJAWOAH-UHFFFAOYSA-N -2 1 308.677 3.396 20 5 DGBDML O=C([O-])c1ccc(Nc2cc([O-])c(F)c(F)c2)cc1[N+](=O)[O-] ZINC001174508076 1097755574 /nfs/dbraw/zinc/75/55/74/1097755574.db2.gz WLPDVAGWGIUENU-UHFFFAOYSA-N -2 1 310.212 3.020 20 5 DGBDML O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cc2ccccc2cc1[O-] ZINC000753975780 621475777 /nfs/dbraw/zinc/47/57/77/621475777.db2.gz JMOWBDIWUCVNGW-UHFFFAOYSA-N -2 1 324.292 3.412 20 5 DGBDML