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(Cl)cc(CO)c1O ZINC000034651086 350097323 /nfs/dbraw/zinc/09/73/23/350097323.db2.gz GPKWEXOAODIYBU-UHFFFAOYSA-N 0 2 203.581 1.446 50 5 BDBALN COC(=O)Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000034785090 358452191 /nfs/dbraw/zinc/45/21/91/358452191.db2.gz SPCRIUSIYZYZKN-UHFFFAOYSA-N 0 2 211.173 1.016 50 5 BDBALN Cc1ccc(NS(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000004772911 344206571 /nfs/dbraw/zinc/20/65/71/344206571.db2.gz ZJYPBPBXLHONNC-UHFFFAOYSA-N 0 2 230.245 1.275 50 5 BDBALN Cc1nc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])sc1C ZINC000047247872 180012377 /nfs/dbraw/zinc/01/23/77/180012377.db2.gz BWNHCDJOCXQLDN-BQBZGAKWSA-N 0 2 241.272 1.364 50 5 BDBALN Cc1[nH]c2n[nH]c(=O)c-2c(C)c1[N+](=O)[O-] ZINC000000975062 350962083 /nfs/dbraw/zinc/96/20/83/350962083.db2.gz JQPYQYUTDZZMSH-UHFFFAOYSA-N 0 2 208.177 1.189 50 5 BDBALN Cc1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1[N+](=O)[O-] ZINC000003329307 371957689 /nfs/dbraw/zinc/95/76/89/371957689.db2.gz DQYCDZNZYYPHFZ-MRVPVSSYSA-N 0 2 246.159 1.038 50 5 BDBALN Cc1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1[N+](=O)[O-] ZINC000003329307 371957694 /nfs/dbraw/zinc/95/76/94/371957694.db2.gz DQYCDZNZYYPHFZ-MRVPVSSYSA-N 0 2 246.159 1.038 50 5 BDBALN Cc1csc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000047239779 411118115 /nfs/dbraw/zinc/11/81/15/411118115.db2.gz MEGRFEMDMIRMFS-NTSWFWBYSA-N 0 2 227.245 1.055 50 5 BDBALN CC[C@H]1ON=C(c2ccccc2)C1[N+](=O)[O-] ZINC000004016977 171683960 /nfs/dbraw/zinc/68/39/60/171683960.db2.gz RHJVAXCZJRZNJS-KOLCDFICSA-N 0 2 220.228 1.845 50 5 BDBALN CCS(=O)(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004716815 487918880 /nfs/dbraw/zinc/91/88/80/487918880.db2.gz CSDTYWJZJMCQKN-UHFFFAOYSA-N 0 2 230.245 1.356 50 5 BDBALN O=C(NCCCF)c1ccc([N+](=O)[O-])cc1O ZINC000097163941 182166983 /nfs/dbraw/zinc/16/69/83/182166983.db2.gz RBNAHUABTUVSDM-UHFFFAOYSA-N 0 2 242.206 1.390 50 5 BDBALN COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1O ZINC000040449960 388416673 /nfs/dbraw/zinc/41/66/73/388416673.db2.gz JUPAQXIPCUOHNL-UHFFFAOYSA-N 0 2 231.591 1.740 50 5 BDBALN Cn1ccc(NCc2ccc(O)c([N+](=O)[O-])c2)n1 ZINC000095415562 388768079 /nfs/dbraw/zinc/76/80/79/388768079.db2.gz KFMNUJGYDZUIFD-UHFFFAOYSA-N 0 2 248.242 1.646 50 5 BDBALN COc1cc([N+](=O)[O-])c(O)cc1Cl ZINC000169725145 175017473 /nfs/dbraw/zinc/01/74/73/175017473.db2.gz GGWLSLLQZLCHFW-UHFFFAOYSA-N 0 2 203.581 1.962 50 5 BDBALN O=C1CCCN1c1ccc([N+](=O)[O-])c(O)c1 ZINC000034887551 342692366 /nfs/dbraw/zinc/69/23/66/342692366.db2.gz GRLGCHKOOUWBEV-UHFFFAOYSA-N 0 2 222.200 1.427 50 5 BDBALN Cc1ncsc1NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000079108868 351071862 /nfs/dbraw/zinc/07/18/62/351071862.db2.gz NWYPTVQDUYRLKP-RITPCOANSA-N 0 2 227.245 1.055 50 5 BDBALN CCOC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1Cl ZINC000071788966 170301325 /nfs/dbraw/zinc/30/13/25/170301325.db2.gz FETZVQJUBMRFJE-UHFFFAOYSA-N 0 2 246.606 1.526 50 5 BDBALN COc1cc(O)c(C(C)=O)cc1[N+](=O)[O-] ZINC000000157774 187244267 /nfs/dbraw/zinc/24/42/67/187244267.db2.gz UGMBXUXKKCTLHR-UHFFFAOYSA-N 0 2 211.173 1.512 50 5 BDBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc[nH]n1 ZINC000095979844 182349860 /nfs/dbraw/zinc/34/98/60/182349860.db2.gz RHNYTKZDUFPOQS-UHFFFAOYSA-N 0 2 248.198 1.276 50 5 BDBALN O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1 ZINC000003793896 183001317 /nfs/dbraw/zinc/00/13/17/183001317.db2.gz PLXBWHJQWKZRKG-UHFFFAOYSA-N 0 2 229.191 1.237 50 5 in-vitro BDBALN O=C1CC(C2CC2)=NN1c1ccc([N+](=O)[O-])cn1 ZINC000521399812 384629015 /nfs/dbraw/zinc/62/90/15/384629015.db2.gz SUCDGRBIWXWDNE-UHFFFAOYSA-N 0 2 246.226 1.493 50 5 BDBALN O=c1cc(C2CC2)[nH]n1-c1ccc([N+](=O)[O-])cn1 ZINC000521399812 384629025 /nfs/dbraw/zinc/62/90/25/384629025.db2.gz SUCDGRBIWXWDNE-UHFFFAOYSA-N 0 2 246.226 1.493 50 5 BDBALN COC(=O)c1cc(O)c(Cl)c([N+](=O)[O-])c1 ZINC000197271311 385527219 /nfs/dbraw/zinc/52/72/19/385527219.db2.gz UISBPFIZGNICMM-UHFFFAOYSA-N 0 2 231.591 1.740 50 5 BDBALN O=c1[nH]nc(Sc2ccccc2[N+](=O)[O-])[nH]1 ZINC000170616208 388257768 /nfs/dbraw/zinc/25/77/68/388257768.db2.gz JBDSZPDNDNCLOF-UHFFFAOYSA-N 0 2 238.228 1.570 50 5 BDBALN O=C(Nc1nncs1)c1ccc([N+](=O)[O-])o1 ZINC000016972378 384475487 /nfs/dbraw/zinc/47/54/87/384475487.db2.gz QCBJGANOPFMEKA-UHFFFAOYSA-N 0 2 240.200 1.292 50 5 BDBALN O=[N+]([O-])c1cc(CN2CCOCC2)ccc1O ZINC000004986093 344882739 /nfs/dbraw/zinc/88/27/39/344882739.db2.gz PSSNASKHKQDHFP-UHFFFAOYSA-N 0 2 238.243 1.133 50 5 BDBALN COC(=O)c1cc(=O)c2cccc([N+](=O)[O-])c2[nH]1 ZINC000004342663 384326031 /nfs/dbraw/zinc/32/60/31/384326031.db2.gz NOGQBLIKIZVQKT-UHFFFAOYSA-N 0 2 248.194 1.635 50 5 BDBALN Nc1cc(O)c(Br)cc1[N+](=O)[O-] ZINC000065336837 385065676 /nfs/dbraw/zinc/06/56/76/385065676.db2.gz IZFUAQAHNPUZGL-UHFFFAOYSA-N 0 2 233.021 1.645 50 5 BDBALN CO[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089540919 387278614 /nfs/dbraw/zinc/27/86/14/387278614.db2.gz NOWYLHKMLFFHLR-ZCFIWIBFSA-N 0 2 240.215 1.274 50 5 BDBALN CC(=O)Cc1c(F)c(O)ccc1[N+](=O)[O-] ZINC000031777100 188110719 /nfs/dbraw/zinc/11/07/19/188110719.db2.gz IPRZVDNMKMONNN-UHFFFAOYSA-N 0 2 213.164 1.571 50 5 BDBALN O=C(NCCCF)c1cc([N+](=O)[O-])ccc1O ZINC000097052696 182167841 /nfs/dbraw/zinc/16/78/41/182167841.db2.gz WEYGMRQKNHTOBT-UHFFFAOYSA-N 0 2 242.206 1.390 50 5 BDBALN CCOc1cc([N+](=O)[O-])cc(C=O)c1O ZINC000049997101 384581948 /nfs/dbraw/zinc/58/19/48/384581948.db2.gz NGSRGRKMEWROLO-UHFFFAOYSA-N 0 2 211.173 1.512 50 5 BDBALN Cc1csc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000047239777 411118139 /nfs/dbraw/zinc/11/81/39/411118139.db2.gz MEGRFEMDMIRMFS-PHDIDXHHSA-N 0 2 227.245 1.055 50 5 BDBALN CC[C@H]1ON=C(c2ccccc2)C1[N+](=O)[O-] ZINC000004016979 411187796 /nfs/dbraw/zinc/18/77/96/411187796.db2.gz RHJVAXCZJRZNJS-MWLCHTKSSA-N 0 2 220.228 1.845 50 5 BDBALN Cc1csc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])n1 ZINC000047239775 411117997 /nfs/dbraw/zinc/11/79/97/411117997.db2.gz MEGRFEMDMIRMFS-WDSKDSINSA-N 0 2 227.245 1.055 50 5 BDBALN O=[N+]([O-])c1ccc(O)c(-c2cc[nH]n2)c1 ZINC000004522016 342879110 /nfs/dbraw/zinc/87/91/10/342879110.db2.gz NPTPVROZEGBZIS-UHFFFAOYSA-N 0 2 205.173 1.691 50 5 BDBALN CCC1=NN(c2ccc([N+](=O)[O-])cn2)C(=O)C1 ZINC000521399796 384628395 /nfs/dbraw/zinc/62/83/95/384628395.db2.gz SCKXDWTUNLJGQJ-UHFFFAOYSA-N 0 2 234.215 1.493 50 5 BDBALN CCc1cc(=O)n(-c2ccc([N+](=O)[O-])cn2)[nH]1 ZINC000521399796 384628398 /nfs/dbraw/zinc/62/83/98/384628398.db2.gz SCKXDWTUNLJGQJ-UHFFFAOYSA-N 0 2 234.215 1.493 50 5 BDBALN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2ccccn2)no1 ZINC000078773850 388739379 /nfs/dbraw/zinc/73/93/79/388739379.db2.gz KXLAALQGXPRWOC-HTRCEHHLSA-N 0 2 232.199 1.264 50 5 BDBALN O=Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1 ZINC000002555571 388847266 /nfs/dbraw/zinc/84/72/66/388847266.db2.gz UPHRIPALSZTGGX-UHFFFAOYSA-N 0 2 218.168 1.661 50 5 BDBALN O=[N+]([O-])[C@@H]1C[C@@H]1c1nc(-c2ccccn2)no1 ZINC000078773853 388739183 /nfs/dbraw/zinc/73/91/83/388739183.db2.gz KXLAALQGXPRWOC-POYBYMJQSA-N 0 2 232.199 1.264 50 5 BDBALN CCOC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000035877357 170299122 /nfs/dbraw/zinc/29/91/22/170299122.db2.gz JWXWRQIFDGAONZ-UHFFFAOYSA-N 0 2 211.173 1.477 50 5 BDBALN O=C1CC(=O)NC(c2ccccc2[N+](=O)[O-])=N1 ZINC000096320088 388816355 /nfs/dbraw/zinc/81/63/55/388816355.db2.gz VAAZJFUFGJIJPG-UHFFFAOYSA-N 0 2 233.183 1.051 50 5 BDBALN CC[C@@H]1ON=C(c2ccccc2)C1[N+](=O)[O-] ZINC000004016980 171152599 /nfs/dbraw/zinc/15/25/99/171152599.db2.gz RHJVAXCZJRZNJS-GXSJLCMTSA-N 0 2 220.228 1.845 50 5 BDBALN CC1(C)ON=C(c2ccccc2)C1[N+](=O)[O-] ZINC000004753588 344158789 /nfs/dbraw/zinc/15/87/89/344158789.db2.gz QFENGDMXCZZCNK-SNVBAGLBSA-N 0 2 220.228 1.845 50 5 BDBALN CC1(C)ON=C(c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000004753588 344158792 /nfs/dbraw/zinc/15/87/92/344158792.db2.gz QFENGDMXCZZCNK-SNVBAGLBSA-N 0 2 220.228 1.845 50 5 BDBALN O=C([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000000167843 344578982 /nfs/dbraw/zinc/57/89/82/344578982.db2.gz FLYKERXELOIGQB-UHFFFAOYSA-N 0 2 233.183 1.479 50 5 BDBALN CCOC(=O)Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000039366369 170236209 /nfs/dbraw/zinc/23/62/09/170236209.db2.gz LUJDSSIRFZIAEZ-UHFFFAOYSA-N 0 2 225.200 1.406 50 5 BDBALN CCOC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000218052263 170243704 /nfs/dbraw/zinc/24/37/04/170243704.db2.gz AGVJAEDRZSYFTI-UHFFFAOYSA-N 0 2 226.188 1.869 50 5 BDBALN CONC(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000032848414 342883563 /nfs/dbraw/zinc/88/35/63/342883563.db2.gz XTIDLUFAGWNFBD-UHFFFAOYSA-N 0 2 242.256 1.365 50 5 BDBALN Cc1nc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])sc1C ZINC000047247874 180011776 /nfs/dbraw/zinc/01/17/76/180011776.db2.gz BWNHCDJOCXQLDN-NKWVEPMBSA-N 0 2 241.272 1.364 50 5 BDBALN COC(=O)c1cc(O)c(F)cc1[N+](=O)[O-] ZINC000095217938 385679986 /nfs/dbraw/zinc/67/99/86/385679986.db2.gz IWYPVZJXNKHKRF-UHFFFAOYSA-N 0 2 215.136 1.226 50 5 BDBALN O=C(NCC(F)F)c1ccc([N+](=O)[O-])cc1O ZINC000170599192 182125699 /nfs/dbraw/zinc/12/56/99/182125699.db2.gz AJIMJARFLOEBHU-UHFFFAOYSA-N 0 2 246.169 1.295 50 5 BDBALN COC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000043828194 383986016 /nfs/dbraw/zinc/98/60/16/383986016.db2.gz ZQIHGTCQYHQBMY-UHFFFAOYSA-N 0 2 227.172 1.096 50 5 BDBALN Nc1cc(O)c([N+](=O)[O-])c2cccnc12 ZINC000071773697 384673767 /nfs/dbraw/zinc/67/37/67/384673767.db2.gz MCOJBCDHIGYGLO-UHFFFAOYSA-N 0 2 205.173 1.431 50 5 BDBALN CS(=O)(=O)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000149136172 384805624 /nfs/dbraw/zinc/80/56/24/384805624.db2.gz CGBXCAWTYKANIC-UHFFFAOYSA-N 0 2 234.208 1.105 50 5 BDBALN COC(=O)c1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1 ZINC000001043835 385729300 /nfs/dbraw/zinc/72/93/00/385729300.db2.gz OFNPBZVQMSFLIS-UHFFFAOYSA-N 0 2 248.194 1.635 50 5 BDBALN O=[N+]([O-])[C@H]1C[C@H]1c1nc(-c2ccccn2)no1 ZINC000078773845 388739859 /nfs/dbraw/zinc/73/98/59/388739859.db2.gz KXLAALQGXPRWOC-SVRRBLITSA-N 0 2 232.199 1.264 50 5 BDBALN CC(=O)Nc1cc(O)c(C(C)=O)cc1[N+](=O)[O-] ZINC000085210692 384927823 /nfs/dbraw/zinc/92/78/23/384927823.db2.gz LWTSKMDGAXLZJJ-UHFFFAOYSA-N 0 2 238.199 1.461 50 5 BDBALN O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1F ZINC000085477390 385197636 /nfs/dbraw/zinc/19/76/36/385197636.db2.gz AOHRUGRXVVCAEE-UHFFFAOYSA-N 0 2 202.097 1.348 50 5 BDBALN CO[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089540917 387289679 /nfs/dbraw/zinc/28/96/79/387289679.db2.gz NOWYLHKMLFFHLR-LURJTMIESA-N 0 2 240.215 1.274 50 5 BDBALN CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000028278532 170298064 /nfs/dbraw/zinc/29/80/64/170298064.db2.gz VDARTPBFQUTSTO-UHFFFAOYSA-N 0 2 211.173 1.477 50 5 BDBALN Nc1nc(=O)c2c[nH]c3c(F)cccc3c-2n1 ZINC000026507499 343105953 /nfs/dbraw/zinc/10/59/53/343105953.db2.gz XKLXPCPGWRIFAT-UHFFFAOYSA-N 0 2 230.202 1.193 50 5 BDBALN CCOC(=O)Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000072267074 368380867 /nfs/dbraw/zinc/38/08/67/368380867.db2.gz RYWWXFRNYIQACB-UHFFFAOYSA-N 0 2 225.200 1.406 50 5 BDBALN Cn1c(=O)c2ccc([N+](=O)[O-])cc2[nH]c1=S ZINC000100486860 384643119 /nfs/dbraw/zinc/64/31/19/384643119.db2.gz WVDQKGQKETYBJM-UHFFFAOYSA-N 0 2 237.240 1.130 50 5 BDBALN COc1cc(O)c(C=O)c(OC)c1[N+](=O)[O-] ZINC000004016003 136214959 /nfs/dbraw/zinc/21/49/59/136214959.db2.gz CYTTXCKYBVUEAP-UHFFFAOYSA-N 0 2 227.172 1.130 50 5 BDBALN Cc1ncsc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000079108873 351071941 /nfs/dbraw/zinc/07/19/41/351071941.db2.gz NWYPTVQDUYRLKP-WDSKDSINSA-N 0 2 227.245 1.055 50 5 BDBALN CCOc1cc(C=O)c(O)c([N+](=O)[O-])c1 ZINC000098063945 384584927 /nfs/dbraw/zinc/58/49/27/384584927.db2.gz FRFZQFHJMSWSAH-UHFFFAOYSA-N 0 2 211.173 1.512 50 5 BDBALN COC(=O)c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000090513762 388788856 /nfs/dbraw/zinc/78/88/56/388788856.db2.gz YXDYHFYQRLFAFN-UHFFFAOYSA-N 0 2 221.172 1.258 50 5 BDBALN COCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155993218 174135458 /nfs/dbraw/zinc/13/54/58/174135458.db2.gz MQTIQORXYIGUIV-UHFFFAOYSA-N 0 2 240.215 1.275 50 5 BDBALN CC1(C)ON=C(c2ccccc2)C1[N+](=O)[O-] ZINC000004753590 344158798 /nfs/dbraw/zinc/15/87/98/344158798.db2.gz QFENGDMXCZZCNK-JTQLQIEISA-N 0 2 220.228 1.845 50 5 BDBALN 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