smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(F)c([O-])c(Cl)c1 96378665 537946397 /nfs/dbraw/zinc/94/63/97/537946397.db2.gz DNEKNGNVVLMMLU-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM Cc1cc([N+](=O)[O-])ccc1[S-] 34448990 572082079 /nfs/dbraw/zinc/08/20/79/572082079.db2.gz WIHVQTMIIWQQCX-UHFFFAOYSA-N -1 0 169.205 2.192 50 5 AEBARM CSc1cc([O-])ccc1[N+](=O)[O-] 96341564 168309248 /nfs/dbraw/zinc/30/92/48/168309248.db2.gz MAHRYQFYCWBISP-UHFFFAOYSA-N -1 0 185.204 2.022 50 5 AEBARM Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] 37263073 168759392 /nfs/dbraw/zinc/75/93/92/168759392.db2.gz AQCYSHAXKXQEFZ-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 in-vitro AEBARM Cc1cc([N+](=O)[O-])c([O-])cc1Cl 34089383 168783211 /nfs/dbraw/zinc/78/32/11/168783211.db2.gz SETJTGJUNMPFCU-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM Cc1cc([N+](=O)[O-])cc(Cl)c1[O-] 35575511 168785304 /nfs/dbraw/zinc/78/53/04/168785304.db2.gz KORZLRSUPBWADT-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM O=[N+]([O-])c1ccc([S-])c(F)c1 95829609 169413434 /nfs/dbraw/zinc/41/34/34/169413434.db2.gz GNXHAALRDAHXLB-UHFFFAOYSA-N -1 0 173.168 2.023 50 5 AEBARM O=[N+]([O-])c1cc(F)cc(Cl)c1[O-] 4110073 171011199 /nfs/dbraw/zinc/01/11/99/171011199.db2.gz PLBDUVIWPGCVIF-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM O=[N+]([O-])c1ccc2[n-]c(=S)oc2c1 5904200 171018659 /nfs/dbraw/zinc/01/86/59/171018659.db2.gz GCVNWXZRBBCASB-UHFFFAOYSA-N -1 0 196.187 2.025 50 5 in-vitro AEBARM O=[N+]([O-])c1cc(C2CC2)ccc1[O-] 19799492 171035841 /nfs/dbraw/zinc/03/58/41/171035841.db2.gz WRBYDWVXPGURRB-UHFFFAOYSA-N -1 0 179.175 2.178 50 5 AEBARM CC(C)c1cccc([N+](=O)[O-])c1[O-] 20286847 171038878 /nfs/dbraw/zinc/03/88/78/171038878.db2.gz RRFSVDKJKYCCEK-UHFFFAOYSA-N -1 0 181.191 2.424 50 5 in-vitro AEBARM O=[N+]([O-])c1ccc2ccccc2c1[O-] 35052388 171058155 /nfs/dbraw/zinc/05/81/55/171058155.db2.gz MUCCHGOWMZTLHK-UHFFFAOYSA-N -1 0 189.170 2.454 50 5 in-vitro AEBARM O=[N+]([O-])c1cc(F)c([S-])c(F)c1 36379491 171060685 /nfs/dbraw/zinc/06/06/85/171060685.db2.gz PWWMHVHBXSUFCB-UHFFFAOYSA-N -1 0 191.158 2.162 50 5 in-vitro AEBARM O=[N+]([O-])c1c([O-])ccc2ccccc12 36377924 171060933 /nfs/dbraw/zinc/06/09/33/171060933.db2.gz SSHIVHKMGVBXTJ-UHFFFAOYSA-N -1 0 189.170 2.454 50 5 in-vitro AEBARM O=[N+]([O-])c1cc(O)cc2ccccc12 39642039 171079629 /nfs/dbraw/zinc/07/96/29/171079629.db2.gz FXDHOYREAWONLZ-UHFFFAOYSA-N -1 0 189.170 2.454 50 5 AEBARM O=[N+]([O-])c1cc(Cl)c(F)cc1[O-] 40448119 171080968 /nfs/dbraw/zinc/08/09/68/171080968.db2.gz MCCVRPMINWUWOS-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 in-vitro AEBARM O=[N+]([O-])c1cc([O-])c(F)cc1Cl 59685133 171101433 /nfs/dbraw/zinc/10/14/33/171101433.db2.gz DIIWMWNVGLVEFJ-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM O=[N+]([O-])c1cc(F)c(Cl)cc1[O-] 62152885 171102918 /nfs/dbraw/zinc/10/29/18/171102918.db2.gz QQVVAVSPGWOFKT-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 in-vitro AEBARM O=[N+]([O-])c1cc(Cl)c([O-])cc1F 82389176 171122192 /nfs/dbraw/zinc/12/21/92/171122192.db2.gz FMYLZKROLAFAOW-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 in-vitro AEBARM O=[N+]([O-])c1cc(F)ccc1[S-] 95829823 171140000 /nfs/dbraw/zinc/14/00/00/171140000.db2.gz XZYMOIJGXLSPTM-UHFFFAOYSA-N -1 0 173.168 2.023 50 5 in-vitro AEBARM Cc1ccc([O-])c([N+](=O)[O-])c1Cl 169725146 344351752 /nfs/dbraw/zinc/35/17/52/344351752.db2.gz VCBOOMGORINFOQ-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM O=[N+]([O-])c1ccc([O-])c(Cl)c1F 204007616 344368815 /nfs/dbraw/zinc/36/88/15/344368815.db2.gz FJZVGCKMPJKCAE-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM O=[N+]([O-])c1cc([O-])c(Cl)cc1F 167398 342930826 /nfs/dbraw/zinc/93/08/26/342930826.db2.gz NAWVMCKMQMJQMF-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM Cc1ccc([N+](=O)[O-])c(Cl)c1[O-] 2580756 342978787 /nfs/dbraw/zinc/97/87/87/342978787.db2.gz FYPOFAFXSGYVLK-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 in-vitro AEBARM Cc1cc([O-])c(Cl)cc1[N+](=O)[O-] 5765131 343008044 /nfs/dbraw/zinc/00/80/44/343008044.db2.gz VCVRNVYZNFWSOU-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 in-vitro AEBARM CC(C)c1ccc([O-])c([N+](=O)[O-])c1 32166922 343099366 /nfs/dbraw/zinc/09/93/66/343099366.db2.gz QYODOKUESLGDSA-UHFFFAOYSA-N -1 0 181.191 2.424 50 5 AEBARM Cc1cc([O-])c([N+](=O)[O-])cc1Cl 35799625 343139749 /nfs/dbraw/zinc/13/97/49/343139749.db2.gz JBMGJOKJUYGIJH-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM O=[N+]([O-])c1ccc(Cl)c(F)c1[O-] 39417366 343212225 /nfs/dbraw/zinc/21/22/25/343212225.db2.gz QHXNXZWZWUJJEE-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM CCc1cc([N+](=O)[O-])c([O-])cc1F 95080317 343679632 /nfs/dbraw/zinc/67/96/32/343679632.db2.gz LKVUTLLMYSLBCI-UHFFFAOYSA-N -1 0 185.154 2.002 50 5 in-vitro AEBARM Cc1cc([N+](=O)[O-])c(Cl)cc1[O-] 114636713 343763580 /nfs/dbraw/zinc/76/35/80/343763580.db2.gz TZQGYCQDUOULKI-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM CC(C)Oc1ccc([N+](=O)[O-])c([O-])c1 169725144 344351710 /nfs/dbraw/zinc/35/17/10/344351710.db2.gz FTVBULCXIBJLDX-UHFFFAOYSA-N -1 0 197.190 2.088 50 5 AEBARM O=[N+]([O-])c1cc(F)c([O-])cc1Cl 217355958 344401146 /nfs/dbraw/zinc/40/11/46/344401146.db2.gz KHNFVXKDLWKPRS-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM O=[N+]([O-])c1cc([O-])c(F)c(Cl)c1 306603375 345479283 /nfs/dbraw/zinc/47/92/83/345479283.db2.gz MLMASDVKWUWQEW-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM O=[N+]([O-])c1ccc2oc(=S)[n-]c2c1 3100671 351315609 /nfs/dbraw/zinc/31/56/09/351315609.db2.gz FQOGSTGLRLMQOV-UHFFFAOYSA-N -1 0 196.187 2.025 50 5 in-vitro AEBARM O=[N+]([O-])c1ccc([O-])c2ccccc12 35193837 351449626 /nfs/dbraw/zinc/44/96/26/351449626.db2.gz AUIRNGLMBHIITH-UHFFFAOYSA-N -1 0 189.170 2.454 50 5 in-vitro AEBARM O=[N+]([O-])c1ccc(Cl)c([O-])c1F 257908708 351854619 /nfs/dbraw/zinc/85/46/19/351854619.db2.gz ZVNFQSIFYUUYMD-UHFFFAOYSA-N -1 0 191.545 2.093 50 5 AEBARM Cc1c([O-])ccc([N+](=O)[O-])c1Cl 307503308 352017542 /nfs/dbraw/zinc/01/75/42/352017542.db2.gz WBQDMPDIVOKUFW-UHFFFAOYSA-N -1 0 187.582 2.262 50 5 AEBARM