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([O-])c1ccc(-c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-] ZINC000095495315 185374022 /nfs/dbraw/zinc/37/40/22/185374022.db2.gz XAXMFFJYCCTXCU-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1ccc(-c2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000095495321 185374065 /nfs/dbraw/zinc/37/40/65/185374065.db2.gz ACJBXZRQUIVNSI-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])c(C)c1 ZINC000020008192 182176891 /nfs/dbraw/zinc/17/68/91/182176891.db2.gz MIORZFGYXAAPIR-UHFFFAOYSA-N -1 0 303.339 4.061 10 5 DIBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1cccc(Cl)c1Cl ZINC000095495311 185374004 /nfs/dbraw/zinc/37/40/04/185374004.db2.gz GXJTXBJCCHOZNI-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1cc(-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000095495319 185374055 /nfs/dbraw/zinc/37/40/55/185374055.db2.gz CRIFEMCDNPSDBC-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM CCSc1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000095495275 185373895 /nfs/dbraw/zinc/37/38/95/185373895.db2.gz KDMPKYMGIMRGHW-UHFFFAOYSA-N -1 0 303.339 4.072 10 5 DIBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)c(Cl)c1 ZINC000095495320 185374064 /nfs/dbraw/zinc/37/40/64/185374064.db2.gz YHRMLDLZXQCZMZ-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1cc(-c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC000095495313 185374125 /nfs/dbraw/zinc/37/41/25/185374125.db2.gz PHRVNEWIVIRKGJ-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM Cc1ccc(C)c(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000013275603 181840865 /nfs/dbraw/zinc/84/08/65/181840865.db2.gz ZROXFTPWMZTVOJ-UHFFFAOYSA-N -1 0 303.339 4.061 10 5 DIBERM CCCSc1cc(C(=O)[O-])cc([N+](=O)[O-])c1-c1ccccc1 ZINC000584611781 337372148 /nfs/dbraw/zinc/37/21/48/337372148.db2.gz GLQANKUMOCPKIC-UHFFFAOYSA-N -1 0 317.366 4.462 10 5 DIBERM O=[N+]([O-])c1cc(-c2cccc(C(F)(F)F)c2F)ccc1[O-] ZINC000095494985 185373806 /nfs/dbraw/zinc/37/38/06/185373806.db2.gz BQFKKNKAUYNFSA-UHFFFAOYSA-N -1 0 301.195 4.125 10 5 DIBERM O=C([O-])c1cc(-c2cc(Cl)ccc2Cl)cc([N+](=O)[O-])c1 ZINC000095495316 185374224 /nfs/dbraw/zinc/37/42/24/185374224.db2.gz UNHOGYYZZVRHFQ-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-] ZINC000006222352 181320972 /nfs/dbraw/zinc/32/09/72/181320972.db2.gz WGFYUKUXUABFIR-UHFFFAOYSA-N -1 0 309.730 4.098 10 5 DIBERM O=C([O-])c1cc2cc3c(cc2c2cc(Cl)ccc12)OCO3 ZINC000584651537 337380999 /nfs/dbraw/zinc/38/09/99/337380999.db2.gz OHUMUVCVMNHCFD-UHFFFAOYSA-N -1 0 300.697 4.073 10 5 DIBERM CCSc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000095495274 185373760 /nfs/dbraw/zinc/37/37/60/185373760.db2.gz XTMBXZPYXVIHFM-UHFFFAOYSA-N -1 0 303.339 4.072 10 5 DIBERM O=C([O-])c1ccc(-c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000095495318 185374044 /nfs/dbraw/zinc/37/40/44/185374044.db2.gz KCPQEMGKOGLOAC-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1c(Br)ccc2c3ccccc3ccc21 ZINC000584620630 337370914 /nfs/dbraw/zinc/37/09/14/337370914.db2.gz NAFQLFGLXFCNSV-UHFFFAOYSA-N -1 0 301.139 4.454 10 5 DIBERM O=C([O-])c1cccc2c(Br)cc3ccccc3c12 ZINC000584636500 337379262 /nfs/dbraw/zinc/37/92/62/337379262.db2.gz VWBNNBDAHSGLKA-UHFFFAOYSA-N -1 0 301.139 4.454 10 5 DIBERM CCOc1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(Cl)c1 ZINC000095495361 185374019 /nfs/dbraw/zinc/37/40/19/185374019.db2.gz YYHWWDIFUWONJW-UHFFFAOYSA-N -1 0 321.716 4.012 10 5 DIBERM CCOc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])c(Cl)c1 ZINC000095495362 185374056 /nfs/dbraw/zinc/37/40/56/185374056.db2.gz JKKMCDGLVIPWJS-UHFFFAOYSA-N -1 0 321.716 4.012 10 5 DIBERM CCOc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c(Cl)c1 ZINC000095495360 185374063 /nfs/dbraw/zinc/37/40/63/185374063.db2.gz YAZOCWUTYDUREM-UHFFFAOYSA-N -1 0 321.716 4.012 10 5 DIBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1cc(Cl)ccc1Cl ZINC000095495317 185374203 /nfs/dbraw/zinc/37/42/03/185374203.db2.gz LBGSBMLWQGZAIK-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1cccc2c3ccccc3cc(Br)c12 ZINC000584620778 337374807 /nfs/dbraw/zinc/37/48/07/337374807.db2.gz WYUOWAOADBBEAF-UHFFFAOYSA-N -1 0 301.139 4.454 10 5 DIBERM O=C([O-])c1cc(-c2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1 ZINC000095495322 185374021 /nfs/dbraw/zinc/37/40/21/185374021.db2.gz QTRHOMIQOOHETM-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM Cc1ccc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000013275617 181840593 /nfs/dbraw/zinc/84/05/93/181840593.db2.gz DHTVEBZHPVLWLE-UHFFFAOYSA-N -1 0 303.339 4.061 10 5 DIBERM O=[N+]([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1[O-] ZINC000095494986 185373987 /nfs/dbraw/zinc/37/39/87/185373987.db2.gz KJXWUARTLVTKPA-UHFFFAOYSA-N -1 0 301.195 4.125 10 5 DIBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1cc(Cl)cc(Cl)c1 ZINC000095495323 185374070 /nfs/dbraw/zinc/37/40/70/185374070.db2.gz PFDFKRPGWPJBTB-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=c1cc(C(F)(F)F)[n-]c2c1ccc1c2cccc1[N+](=O)[O-] ZINC000584597893 337374472 /nfs/dbraw/zinc/37/44/72/337374472.db2.gz XKJBKHKOCAYHNT-UHFFFAOYSA-N -1 0 308.215 4.021 10 5 DIBERM O=C([O-])c1ccc(-c2cccc(Cl)c2Cl)cc1[N+](=O)[O-] ZINC000095495309 185374216 /nfs/dbraw/zinc/37/42/16/185374216.db2.gz KYHMAFFJIKATGH-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1ccc(-c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000021950800 182299759 /nfs/dbraw/zinc/29/97/59/182299759.db2.gz CDKPZXKHUWIHDO-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM Cc1ccc(Cl)cc1Sc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000584597473 337374436 /nfs/dbraw/zinc/37/44/36/337374436.db2.gz QDKBRMFKGPWFCY-UHFFFAOYSA-N -1 0 323.757 4.406 10 5 DIBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1Cl ZINC000095495314 185374077 /nfs/dbraw/zinc/37/40/77/185374077.db2.gz IYPJVQICKXILKZ-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1ccc2c(c1)ccc1c(Cl)cc(Cl)cc1c2=O ZINC000169347778 197744234 /nfs/dbraw/zinc/74/42/34/197744234.db2.gz MHHKGAYKRHHILS-UHFFFAOYSA-N -1 0 319.143 4.358 10 5 DIBERM CCSc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1 ZINC000095495276 185373935 /nfs/dbraw/zinc/37/39/35/185373935.db2.gz KGEJABWSGMBIGP-UHFFFAOYSA-N -1 0 303.339 4.072 10 5 DIBERM O=C([O-])c1cc(-c2cccc(Cl)c2Cl)cc([N+](=O)[O-])c1 ZINC000095495310 185374048 /nfs/dbraw/zinc/37/40/48/185374048.db2.gz UXPSHYOXLLKNRU-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000095829733 185384029 /nfs/dbraw/zinc/38/40/29/185384029.db2.gz SMHSWJKAMYLBCR-UHFFFAOYSA-N -1 0 309.730 4.098 10 5 DIBERM O=C([O-])c1cc2cc(Br)ccc2c2ccccc12 ZINC000584590533 337370365 /nfs/dbraw/zinc/37/03/65/337370365.db2.gz BVXALEIXQHOSDM-UHFFFAOYSA-N -1 0 301.139 4.454 10 5 DIBERM O=C([O-])c1ccc(-c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000095495312 185374059 /nfs/dbraw/zinc/37/40/59/185374059.db2.gz YDRWWOLSKIANDD-UHFFFAOYSA-N -1 0 312.108 4.267 10 5 DIBERM O=C([O-])c1cc(Cl)ccc1SCc1cccc([N+](=O)[O-])c1 ZINC000584598947 337370553 /nfs/dbraw/zinc/37/05/53/337370553.db2.gz PCMITNISKXRLTC-UHFFFAOYSA-N -1 0 323.757 4.239 10 5 DIBERM