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-])CCN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000692482492 976505353 /nfs/dbraw/zinc/50/53/53/976505353.db2.gz QVWGDVKDCRZDIW-UHFFFAOYSA-N -1 0 300.314 3.076 10 5 DGBERM Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000166070204 432059076 /nfs/dbraw/zinc/05/90/76/432059076.db2.gz VZRCKXJLELQDGR-MNOVXSKESA-N -1 0 318.354 3.413 10 5 DGBERM O=C([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(F)(F)F ZINC000514271917 400307859 /nfs/dbraw/zinc/30/78/59/400307859.db2.gz LXNXHLATHPQVDC-UHFFFAOYSA-N -1 0 303.114 3.331 10 5 DGBERM CS[C@H](C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000186013087 165025122 /nfs/dbraw/zinc/02/51/22/165025122.db2.gz XNZBODLDCOXHLU-AWEZNQCLSA-N -1 0 318.354 3.343 10 5 DGBERM Cc1cc(F)ccc1/C=C/c1ncc([N+](=O)[O-])cc1C(=O)[O-] ZINC000195174444 263827556 /nfs/dbraw/zinc/82/75/56/263827556.db2.gz 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ZINC000183910945 323350350 /nfs/dbraw/zinc/35/03/50/323350350.db2.gz KVANNCAZPSFBFY-UHFFFAOYSA-N -1 0 304.277 3.011 10 5 DGBERM CCSc1ccc(C(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cn1 ZINC000183915961 323350407 /nfs/dbraw/zinc/35/04/07/323350407.db2.gz VWLBKDBSNINUCB-UHFFFAOYSA-N -1 0 319.342 3.060 10 5 DGBERM O=C(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc([N+](=O)[O-])[nH]1 ZINC000213364167 1176393563 /nfs/dbraw/zinc/39/35/63/1176393563.db2.gz PUIRBASRJXASNW-UHFFFAOYSA-N -1 0 316.100 3.188 10 5 DGBERM CCC(C)(C)[C@@H]1CCCN1C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000183448657 199597418 /nfs/dbraw/zinc/59/74/18/199597418.db2.gz JKMKDEDGCIHNAT-AWEZNQCLSA-N -1 0 306.362 3.341 10 5 DGBERM C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1cccc(Cl)c1 ZINC000017908741 182087515 /nfs/dbraw/zinc/08/75/15/182087515.db2.gz GNOQIKWKSWDVAF-SECBINFHSA-N -1 0 320.732 3.445 10 5 DGBERM C[C@@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000164008210 533290888 /nfs/dbraw/zinc/29/08/88/533290888.db2.gz VKJIBACQMRTKJG-SECBINFHSA-N -1 0 320.732 3.445 10 5 DGBERM O=C([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F ZINC000514271928 400308014 /nfs/dbraw/zinc/30/80/14/400308014.db2.gz ODOQETMKZJEXOP-UHFFFAOYSA-N -1 0 303.114 3.331 10 5 DGBERM O=C(N[C@H]1CCCc2ccccc21)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000028644152 431707022 /nfs/dbraw/zinc/70/70/22/431707022.db2.gz PYTWSOIJFLRICO-AWEZNQCLSA-N -1 0 312.325 3.108 10 5 DGBERM Cc1cc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)[O-])ccc1F ZINC000171510716 312722232 /nfs/dbraw/zinc/72/22/32/312722232.db2.gz ISWSQWHCAJCKRY-HWKANZROSA-N -1 0 302.261 3.306 10 5 DGBERM O=C([O-])c1cc(C(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000584598819 337370562 /nfs/dbraw/zinc/37/05/62/337370562.db2.gz JEDLVMNTFAQQRY-UHFFFAOYSA-N -1 0 305.673 3.177 10 5 DGBERM O=C([O-])[C@@H]1CC[C@H](Nc2cc(Cl)c(F)cc2[N+](=O)[O-])C1 ZINC000230921702 659357686 /nfs/dbraw/zinc/35/76/86/659357686.db2.gz YKLJQZKLPVTZDD-RQJHMYQMSA-N -1 0 302.689 3.053 10 5 DGBERM CC(C)Cc1nc(C(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cs1 ZINC000166171724 432058855 /nfs/dbraw/zinc/05/88/55/432058855.db2.gz VNXDYICDEQIKDD-UHFFFAOYSA-N -1 0 321.358 3.208 10 5 DGBERM CCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000021027656 182262074 /nfs/dbraw/zinc/26/20/74/182262074.db2.gz AVEMDEFAHDNYNQ-UHFFFAOYSA-N -1 0 316.313 3.342 10 5 DGBERM Cc1cc(C)c(C(=O)[O-])c(Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000038010374 182961581 /nfs/dbraw/zinc/96/15/81/182961581.db2.gz NMXRUSUFDRSMRQ-UHFFFAOYSA-N -1 0 304.327 3.456 10 5 DGBERM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(F)cc1F ZINC000052507937 400735462 /nfs/dbraw/zinc/73/54/62/400735462.db2.gz VIWVDHFCOKIKLG-DUXPYHPUSA-N -1 0 306.224 3.137 10 5 DGBERM O=C(c1cccc([O-])c1[N+](=O)[O-])N(CC1CCCCC1)C1CC1 ZINC000619581753 400869157 /nfs/dbraw/zinc/86/91/57/400869157.db2.gz OXTZQBRNUMJVKH-UHFFFAOYSA-N -1 0 318.373 3.485 10 5 DGBERM O=[N+]([O-])c1ccc([O-])c(NC(=S)Nc2ccc(F)cc2)c1 ZINC000035022551 431822335 /nfs/dbraw/zinc/82/23/35/431822335.db2.gz QAEVBHWAAUDSGB-UHFFFAOYSA-N -1 0 307.306 3.248 10 5 DGBERM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCC[C@]2(CC=CCC2)C1 ZINC000114557730 304530271 /nfs/dbraw/zinc/53/02/71/304530271.db2.gz PXGGNLDLFHDUEB-QGZVFWFLSA-N -1 0 316.357 3.263 10 5 DGBERM O=C([O-])Cc1cc([N+](=O)[O-])c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000575379360 435032269 /nfs/dbraw/zinc/03/22/69/435032269.db2.gz HFZAMTUXXKVJFV-UHFFFAOYSA-N -1 0 317.141 3.260 10 5 DGBERM O=C([O-])/C=C/c1cc(Cl)c([N+](=O)[O-])cc1Br ZINC000575677120 435042996 /nfs/dbraw/zinc/04/29/96/435042996.db2.gz HMDGENUDRXZXOK-OWOJBTEDSA-N -1 0 306.499 3.109 10 5 DGBERM O=C([O-])/C=C/c1c(Cl)c(Br)ccc1[N+](=O)[O-] ZINC000575678629 435043367 /nfs/dbraw/zinc/04/33/67/435043367.db2.gz RFOFZMANOGGCOJ-DAFODLJHSA-N -1 0 306.499 3.109 10 5 DGBERM CCc1ccc([N+](=O)[O-])c(/C=C/C(=O)[O-])c1OC(F)(F)F ZINC000575706304 435047606 /nfs/dbraw/zinc/04/76/06/435047606.db2.gz PHGKHOUIWBKTSG-GQCTYLIASA-N -1 0 305.208 3.154 10 5 DGBERM CCc1ccc(CC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000183904188 323349689 /nfs/dbraw/zinc/34/96/89/323349689.db2.gz NGRUUQRABHBQSF-UHFFFAOYSA-N -1 0 300.314 3.044 10 5 DGBERM C[C@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000164008085 533756172 /nfs/dbraw/zinc/75/61/72/533756172.db2.gz VKJIBACQMRTKJG-VIFPVBQESA-N -1 0 320.732 3.445 10 5 DGBERM CCC(CC)n1nccc1C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000166154361 528917057 /nfs/dbraw/zinc/91/70/57/528917057.db2.gz UESBNFDGZAIZML-UHFFFAOYSA-N -1 0 318.333 3.110 10 5 DGBERM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C\c1cc(F)c(F)cc1F ZINC000255294631 546335087 /nfs/dbraw/zinc/33/50/87/546335087.db2.gz VMPKXRASKGTKIZ-UPHRSURJSA-N -1 0 324.214 3.276 10 5 DGBERM O=[N+]([O-])c1cc(-c2n[nH]c(-c3cccc(Cl)c3)n2)ccc1[O-] ZINC000072237680 191080464 /nfs/dbraw/zinc/08/04/64/191080464.db2.gz OSFDVBUBXVJBOI-UHFFFAOYSA-N -1 0 316.704 3.406 10 5 DGBERM Cc1ccc(C[C@@H](C)C(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000166162111 432059123 /nfs/dbraw/zinc/05/91/23/432059123.db2.gz IBLWJTXSAKIDDO-GFCCVEGCSA-N -1 0 314.341 3.426 10 5 DGBERM Cc1nc([N-]c2ncnc(NC(C)C)c2[N+](=O)[O-])sc1C ZINC000040597567 183107428 /nfs/dbraw/zinc/10/74/28/183107428.db2.gz UGEPQRNVYLDJBF-UHFFFAOYSA-N -1 0 308.367 3.022 10 5 DGBERM CCc1cc(=O)[nH]c(S[C@H](C)c2cccc([N+](=O)[O-])c2)n1 ZINC000188093397 432704462 /nfs/dbraw/zinc/70/44/62/432704462.db2.gz VBEOJNKVXKDJEO-SECBINFHSA-N -1 0 305.359 3.094 10 5 DGBERM O=C([O-])/C=C/c1cc(C(F)F)c([N+](=O)[O-])cc1Br ZINC000575684289 435043735 /nfs/dbraw/zinc/04/37/35/435043735.db2.gz FIQFTSNRANGFKG-OWOJBTEDSA-N -1 0 322.061 3.393 10 5 DGBERM O=C([O-])/C=C/c1c(C(F)F)ccc(Br)c1[N+](=O)[O-] ZINC000575685797 435044079 /nfs/dbraw/zinc/04/40/79/435044079.db2.gz NAZRGESMEURZKM-DUXPYHPUSA-N -1 0 322.061 3.393 10 5 DGBERM O=C([O-])/C=C/c1c(Br)cc([N+](=O)[O-])cc1C(F)F ZINC000575685073 435044277 /nfs/dbraw/zinc/04/42/77/435044277.db2.gz IRSQDYKPDDXTBP-OWOJBTEDSA-N -1 0 322.061 3.393 10 5 DGBERM O=[N+]([O-])c1ccc([O-])c(-c2n[nH]c(C(F)(F)F)c2Cl)c1 ZINC000043464913 304803522 /nfs/dbraw/zinc/80/35/22/304803522.db2.gz SVBNKOAFZZUFHZ-UHFFFAOYSA-N -1 0 307.615 3.363 10 5 DGBERM Cc1ccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)n1 ZINC000181539661 323258239 /nfs/dbraw/zinc/25/82/39/323258239.db2.gz DIXCAZBWYFXNSI-UHFFFAOYSA-N -1 0 321.720 3.218 10 5 DGBERM COc1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000090530132 1198197672 /nfs/dbraw/zinc/19/76/72/1198197672.db2.gz IWDHVHNNXBHUEG-UHFFFAOYSA-N -1 0 322.704 3.215 10 5 DGBERM O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1ccc([N+](=O)[O-])[nH]1 ZINC000232382101 1202601214 /nfs/dbraw/zinc/60/12/14/1202601214.db2.gz VRFNNIUUSHAEAB-UHFFFAOYSA-N -1 0 316.100 3.188 10 5 DGBERM COC(=O)c1cc(-c2ccc([O-])c([N+](=O)[O-])c2)ccc1Cl ZINC000095494992 185373856 /nfs/dbraw/zinc/37/38/56/185373856.db2.gz QZJCFUCBHLWVKT-UHFFFAOYSA-N -1 0 307.689 3.407 10 5 DGBERM O=C(Cc1cnc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000131784683 432037304 /nfs/dbraw/zinc/03/73/04/432037304.db2.gz WPEDLADFOBANSU-UHFFFAOYSA-N -1 0 323.308 3.030 10 5 DGBERM O=C([O-])C1CCC(Nc2c3ccccc3ncc2[N+](=O)[O-])CC1 ZINC000261902601 304039983 /nfs/dbraw/zinc/03/99/83/304039983.db2.gz PBKIROUWUKDYCR-UHFFFAOYSA-N -1 0 315.329 3.198 10 5 DGBERM C[C@@H](C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)c1c(F)cccc1F ZINC000166129710 432058871 /nfs/dbraw/zinc/05/88/71/432058871.db2.gz KHRXDXMQSQWKMB-MRVPVSSYSA-N -1 0 322.267 3.321 10 5 DGBERM O=C(C/C=C/c1cccc(F)c1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000092550046 284007343 /nfs/dbraw/zinc/00/73/43/284007343.db2.gz KPDYKHLKVRGFLP-DUXPYHPUSA-N -1 0 316.288 3.482 10 5 DGBERM CC(C)(C)Nc1nc[n-]c(=NNc2ccccc2)c1[N+](=O)[O-] ZINC000040581647 183105324 /nfs/dbraw/zinc/10/53/24/183105324.db2.gz KUQGDRMSMYSYAL-UHFFFAOYSA-N -1 0 302.338 3.034 10 5 DGBERM CC(C)c1ccc(Oc2nc[n-]c(=NN(C)C)c2[N+](=O)[O-])cc1 ZINC000040610983 183108569 /nfs/dbraw/zinc/10/85/69/183108569.db2.gz YVTBZMZGSRYGHL-UHFFFAOYSA-N -1 0 317.349 3.189 10 5 DGBERM O=C(c1cc([O-])ccc1[N+](=O)[O-])N1CCC2(CCCC2)CC1 ZINC000318635280 400157470 /nfs/dbraw/zinc/15/74/70/400157470.db2.gz CWRXBZWCPNWJCT-UHFFFAOYSA-N -1 0 304.346 3.097 10 5 DGBERM CN(C(=O)c1ccc([O-])c([N+](=O)[O-])c1)C(C)(C)c1ccccc1 ZINC000586834426 400166188 /nfs/dbraw/zinc/16/61/88/400166188.db2.gz LNJFMBDISHXCRK-UHFFFAOYSA-N -1 0 314.341 3.308 10 5 DGBERM O=C(C/C=C/c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000089531485 431869669 /nfs/dbraw/zinc/86/96/69/431869669.db2.gz DBOSEEDUTDIJQO-OWOJBTEDSA-N -1 0 316.288 3.482 10 5 DGBERM O=C([O-])/C=C/c1c(Br)ccc([N+](=O)[O-])c1Cl ZINC000575678583 435042811 /nfs/dbraw/zinc/04/28/11/435042811.db2.gz QJDZSMJQWUNOQJ-DAFODLJHSA-N -1 0 306.499 3.109 10 5 DGBERM O=C([O-])/C=C/c1cc([N+](=O)[O-])cc(Br)c1C(F)F ZINC000575688192 435043742 /nfs/dbraw/zinc/04/37/42/435043742.db2.gz ZFBOJJHEOAUYIL-OWOJBTEDSA-N -1 0 322.061 3.393 10 5 DGBERM CCc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1/C=C/C(=O)[O-] ZINC000575706650 435047951 /nfs/dbraw/zinc/04/79/51/435047951.db2.gz UKGYWLWBCGEEAG-ONEGZZNKSA-N -1 0 305.208 3.154 10 5 DGBERM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C\c1cccc2cnccc12 ZINC000588423186 435295614 /nfs/dbraw/zinc/29/56/14/435295614.db2.gz LNHPYCNQTCXODJ-PLNGDYQASA-N -1 0 321.292 3.407 10 5 DGBERM CC[C@H](C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000183914725 323350041 /nfs/dbraw/zinc/35/00/41/323350041.db2.gz LAPOXSBZRIYVFC-ZDUSSCGKSA-N -1 0 300.314 3.433 10 5 DGBERM C[C@@H](OC1CCCCCC1)C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000183920093 323350205 /nfs/dbraw/zinc/35/02/05/323350205.db2.gz DFIVRKNRAJHYIS-LLVKDONJSA-N -1 0 322.361 3.367 10 5 DGBERM CC(C)c1csc(NC(=O)c2ccc([O-])c([N+](=O)[O-])c2)n1 ZINC000160101515 528240887 /nfs/dbraw/zinc/24/08/87/528240887.db2.gz HFTCDHLLQUXVPV-UHFFFAOYSA-N -1 0 307.331 3.133 10 5 DGBERM COc1cc([O-])c2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000090527699 185300681 /nfs/dbraw/zinc/30/06/81/185300681.db2.gz PEEOIEYZYGKGAG-UHFFFAOYSA-N -1 0 313.265 3.082 10 5 DGBERM Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000001753379 180894074 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