smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1OC ZINC000095495270 185373920 /nfs/dbraw/zinc/37/39/20/185373920.db2.gz NYWKNCXZXXQKQY-UHFFFAOYSA-N -1 0 303.270 2.977 10 5 DFBERM COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1OC(=O)c1ccccc1 ZINC000077024890 185071365 /nfs/dbraw/zinc/07/13/65/185071365.db2.gz ILRPGEPJZIYFHO-UHFFFAOYSA-N -1 0 317.253 2.521 10 5 DFBERM CCOc1cc(/C=C/C(=O)[O-])c(OC(F)F)c([N+](=O)[O-])c1 ZINC000575656045 430088056 /nfs/dbraw/zinc/08/80/56/430088056.db2.gz CAAPZVOUMRRBGK-ONEGZZNKSA-N -1 0 303.217 2.693 10 5 DFBERM O=C([O-])Cc1ccc([N+](=O)[O-])c(OC(F)F)c1C(F)(F)F ZINC000575668093 430090070 /nfs/dbraw/zinc/09/00/70/430090070.db2.gz UBQTWADCUMWWQH-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])c1c(OC(F)(F)F)cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575669136 430091006 /nfs/dbraw/zinc/09/10/06/430091006.db2.gz YUQMFWJYXFMCFN-UHFFFAOYSA-N -1 0 317.122 2.793 10 5 DFBERM O=C([O-])CN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1F ZINC000692436255 601304510 /nfs/dbraw/zinc/30/45/10/601304510.db2.gz IAJHVXAOJVQMFL-UHFFFAOYSA-N -1 0 318.304 2.821 10 5 DFBERM COC(=O)c1ccc(F)c(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])c1 ZINC000095495341 185374014 /nfs/dbraw/zinc/37/40/14/185374014.db2.gz MMVRYCAJSCNCFW-UHFFFAOYSA-N -1 0 319.244 2.886 10 5 DFBERM O=[N+]([O-])c1ccc([O-])c(-c2n[nH]c(-c3ccc(F)cc3)n2)c1 ZINC000072237739 191081028 /nfs/dbraw/zinc/08/10/28/191081028.db2.gz UNQRFARYERGBBP-UHFFFAOYSA-N -1 0 300.249 2.892 10 5 DFBERM Cc1c(CSc2[n-]c(=O)nc3nc[nH]c32)cccc1[N+](=O)[O-] ZINC000005891391 181293566 /nfs/dbraw/zinc/29/35/66/181293566.db2.gz XLRVGVQITGCOBU-UHFFFAOYSA-N -1 0 317.330 2.567 10 5 DFBERM CC(C)Oc1ncnc(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000040659694 183114815 /nfs/dbraw/zinc/11/48/15/183114815.db2.gz PYMDZWVDBFILAV-UHFFFAOYSA-N -1 0 318.289 2.614 10 5 DFBERM CCCCN(C)c1ncnc([N-]c2nccs2)c1[N+](=O)[O-] ZINC000040612029 183109075 /nfs/dbraw/zinc/10/90/75/183109075.db2.gz FHYHVUGFNVIBNA-UHFFFAOYSA-N -1 0 308.367 2.821 10 5 DFBERM Cc1ccc(Sc2nc[n-]c(=NN(C)C)c2[N+](=O)[O-])cc1 ZINC000040628768 183110756 /nfs/dbraw/zinc/11/07/56/183110756.db2.gz DDCZAUONAGIAEA-UHFFFAOYSA-N -1 0 305.363 2.733 10 5 DFBERM CCOc1cc([N+](=O)[O-])c(OC(F)F)cc1/C=C/C(=O)[O-] ZINC000575658759 430088305 /nfs/dbraw/zinc/08/83/05/430088305.db2.gz RVQQFMXYWDSZEY-ONEGZZNKSA-N -1 0 303.217 2.693 10 5 DFBERM O=C([O-])Cc1cc(C(F)(F)F)c(OC(F)F)cc1[N+](=O)[O-] ZINC000575665479 430089835 /nfs/dbraw/zinc/08/98/35/430089835.db2.gz FOXWYPDDJXNAAZ-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])Cc1cc(OC(F)F)cc([N+](=O)[O-])c1C(F)(F)F ZINC000575667882 430090230 /nfs/dbraw/zinc/09/02/30/430090230.db2.gz RYQPVIAYYRHNCG-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])Cc1cc(C(F)F)cc([N+](=O)[O-])c1Br ZINC000575688180 430092316 /nfs/dbraw/zinc/09/23/16/430092316.db2.gz YVZPMCLOHPAUIW-UHFFFAOYSA-N -1 0 310.050 2.922 10 5 DFBERM O=C([O-])c1cc(Br)cc([N+](=O)[O-])c1OC(F)F ZINC000575688332 430092953 /nfs/dbraw/zinc/09/29/53/430092953.db2.gz XGIFZRKMHQNPQG-UHFFFAOYSA-N -1 0 312.022 2.657 10 5 DFBERM COc1c(O)cc2c3c(cc4ccccc4c13)N(C)C(=O)C2=O ZINC000005996059 560109247 /nfs/dbraw/zinc/10/92/47/560109247.db2.gz JGDZUWXHWYXMSD-UHFFFAOYSA-N -1 0 307.305 2.866 10 5 endogenous,in-man DFBERM CN(C)C(=O)c1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000095495327 185374204 /nfs/dbraw/zinc/37/42/04/185374204.db2.gz LMQCAESHXWKJRS-UHFFFAOYSA-N -1 0 314.297 2.662 10 5 DFBERM COC(=O)c1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(F)c1 ZINC000095495337 185374206 /nfs/dbraw/zinc/37/42/06/185374206.db2.gz WBOMTCKOXQJBBV-UHFFFAOYSA-N -1 0 319.244 2.886 10 5 DFBERM O=C([O-])[C@@]12CCC[C@H]1CN(c1cc(Cl)ccc1[N+](=O)[O-])C2 ZINC000263548852 304168469 /nfs/dbraw/zinc/16/84/69/304168469.db2.gz JEEUMGFAZJNPDV-LKFCYVNXSA-N -1 0 310.737 2.939 10 5 DFBERM Cc1cc([N-]c2ncnc(Nc3ccccn3)c2[N+](=O)[O-])no1 ZINC000040582188 183105017 /nfs/dbraw/zinc/10/50/17/183105017.db2.gz UVFVETYRCPJNJR-UHFFFAOYSA-N -1 0 313.277 2.563 10 5 DFBERM CCN(CC)c1nc[n-]c(=NNc2ccccc2)c1[N+](=O)[O-] ZINC000040607985 183108250 /nfs/dbraw/zinc/10/82/50/183108250.db2.gz LXEWUTGACKSCPW-UHFFFAOYSA-N -1 0 302.338 2.670 10 5 DFBERM C[S@](=N)(=O)c1ccc2oc3ccc(C(=O)[O-])cc3c(=O)c2c1 ZINC000060168531 184145289 /nfs/dbraw/zinc/14/52/89/184145289.db2.gz YGRJKHZWABQEPV-QFIPXVFZSA-N -1 0 317.322 2.680 10 5 DFBERM CCOc1cc(OC(F)F)c(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000575658557 430088698 /nfs/dbraw/zinc/08/86/98/430088698.db2.gz QBJGUJSAGCYPSY-ONEGZZNKSA-N -1 0 303.217 2.693 10 5 DFBERM CCOc1c(OC(F)F)ccc(/C=C/C(=O)[O-])c1[N+](=O)[O-] ZINC000575657860 430088871 /nfs/dbraw/zinc/08/88/71/430088871.db2.gz MPKXHNSVYKFHMY-GQCTYLIASA-N -1 0 303.217 2.693 10 5 DFBERM O=C([O-])c1cc(OC(F)F)c(Br)c([N+](=O)[O-])c1 ZINC000575686117 430091820 /nfs/dbraw/zinc/09/18/20/430091820.db2.gz NPQYIVIWVQPWMO-UHFFFAOYSA-N -1 0 312.022 2.657 10 5 DFBERM O=C([O-])[C@H]1CCC[C@H]1C(=O)CCCc1ccc([N+](=O)[O-])cc1 ZINC000584603390 337371196 /nfs/dbraw/zinc/37/11/96/337371196.db2.gz SOSTUYGLXPPZBZ-KGLIPLIRSA-N -1 0 305.330 2.988 10 5 DFBERM O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(F)cc3)n2)ccc1[O-] ZINC000072237673 191081035 /nfs/dbraw/zinc/08/10/35/191081035.db2.gz FYKWDWGHQYYOFM-UHFFFAOYSA-N -1 0 300.249 2.892 10 5 DFBERM O=C([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])cc1OC(F)F ZINC000575666964 430090257 /nfs/dbraw/zinc/09/02/57/430090257.db2.gz MSSOESGWTCNPSF-UHFFFAOYSA-N -1 0 301.123 2.913 10 5 DFBERM O=C([O-])Cc1c([N+](=O)[O-])cc(OC(F)F)cc1C(F)(F)F ZINC000575665533 430090533 /nfs/dbraw/zinc/09/05/33/430090533.db2.gz GMBJTUVGOIJAJT-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM CCN(CCC(=O)[O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000038023904 602236824 /nfs/dbraw/zinc/23/68/24/602236824.db2.gz VLLUFFJFBDMHMT-UHFFFAOYSA-N -1 0 306.240 2.915 10 5 DFBERM Cc1cc(N(CCC(=O)[O-])Cc2ccccc2)ncc1[N+](=O)[O-] ZINC000692507636 604631808 /nfs/dbraw/zinc/63/18/08/604631808.db2.gz KIBBEHNFNKGRGO-UHFFFAOYSA-N -1 0 315.329 2.780 10 5 DFBERM COC(=O)c1cccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])c1 ZINC000095495252 185373847 /nfs/dbraw/zinc/37/38/47/185373847.db2.gz YJXQBHHSPOHAKD-UHFFFAOYSA-N -1 0 301.254 2.747 10 5 DFBERM CC(=O)Nc1cccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])c1 ZINC000095495246 185373887 /nfs/dbraw/zinc/37/38/87/185373887.db2.gz VSOUKSWCTBWELJ-UHFFFAOYSA-N -1 0 300.270 2.918 10 5 DFBERM Cc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1C(=O)[O-] ZINC000090367420 185293086 /nfs/dbraw/zinc/29/30/86/185293086.db2.gz ZPHXSBYJQJSFMK-UHFFFAOYSA-N -1 0 324.296 2.849 10 5 DFBERM O=C([O-])c1cc(Br)cc([N+](=O)[O-])c1Br ZINC000140299338 398889669 /nfs/dbraw/zinc/88/96/69/398889669.db2.gz ZLXBCTDPBNEWRX-UHFFFAOYSA-N -1 0 324.912 2.818 10 5 DFBERM O=C(C=C([O-])c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000100475207 193799892 /nfs/dbraw/zinc/79/98/92/193799892.db2.gz AUHLZKYCOOUWMU-UHFFFAOYSA-N -1 0 313.265 2.779 10 5 DFBERM Cc1cccc([N-]c2ncnc(Nc3ccncc3)c2[N+](=O)[O-])n1 ZINC000040584488 183105431 /nfs/dbraw/zinc/10/54/31/183105431.db2.gz NNBABXIMLSXYFW-UHFFFAOYSA-N -1 0 323.316 2.970 10 5 DFBERM Cc1ccnc([N-]c2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040586280 183106290 /nfs/dbraw/zinc/10/62/90/183106290.db2.gz OSEIBDAOKCMZNM-UHFFFAOYSA-N -1 0 323.316 2.970 10 5 DFBERM O=C([O-])Cc1cc(OC(F)F)c([N+](=O)[O-])cc1C(F)(F)F ZINC000575666852 430089669 /nfs/dbraw/zinc/08/96/69/430089669.db2.gz LUFBQKVOULQFOQ-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])Cc1ccc(C(F)(F)F)c(OC(F)F)c1[N+](=O)[O-] ZINC000575667115 430089798 /nfs/dbraw/zinc/08/97/98/430089798.db2.gz OFSLKAIIBZIQJJ-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])c1cc(OC(F)F)c([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000575665959 430090276 /nfs/dbraw/zinc/09/02/76/430090276.db2.gz HHXFNKVCKFBUAQ-UHFFFAOYSA-N -1 0 301.123 2.913 10 5 DFBERM O=C([O-])c1c(Br)cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575685828 430091020 /nfs/dbraw/zinc/09/10/20/430091020.db2.gz LUBBABSUXAOINQ-UHFFFAOYSA-N -1 0 312.022 2.657 10 5 DFBERM O=C([O-])Cc1cc([N+](=O)[O-])cc(Br)c1C(F)F ZINC000575686659 430092552 /nfs/dbraw/zinc/09/25/52/430092552.db2.gz QMKHKDWKEMUSHP-UHFFFAOYSA-N -1 0 310.050 2.922 10 5 DFBERM O=C([O-])c1cc(OC(F)F)cc(Br)c1[N+](=O)[O-] ZINC000575687260 430092932 /nfs/dbraw/zinc/09/29/32/430092932.db2.gz SHDKIJZCGVXCEP-UHFFFAOYSA-N -1 0 312.022 2.657 10 5 DFBERM Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000263394563 301206343 /nfs/dbraw/zinc/20/63/43/301206343.db2.gz ZFAVRRQPDBRHMG-VXGBXAGGSA-N -1 0 320.345 2.537 10 5 DFBERM Cc1cnc(N(CCC(=O)[O-])Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000692507643 604631740 /nfs/dbraw/zinc/63/17/40/604631740.db2.gz KRYFEAGLQUZTST-UHFFFAOYSA-N -1 0 315.329 2.780 10 5 DFBERM CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000095495245 185373816 /nfs/dbraw/zinc/37/38/16/185373816.db2.gz HCNDSPCLCPCRMS-UHFFFAOYSA-N -1 0 300.270 2.918 10 5 DFBERM COc1cc(OC)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1 ZINC000139015044 186019680 /nfs/dbraw/zinc/01/96/80/186019680.db2.gz QPUYMBAHUOWFHS-UHFFFAOYSA-N -1 0 300.266 2.662 10 5 DFBERM COc1ccc(-c2nc(-c3ccc([O-])c([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000072237678 191080409 /nfs/dbraw/zinc/08/04/09/191080409.db2.gz HITRKLYJXXYUKH-UHFFFAOYSA-N -1 0 312.285 2.761 10 5 DFBERM O=C([O-])CC1(CC(=O)Nc2ccccc2[N+](=O)[O-])CCCC1 ZINC000006592177 181358463 /nfs/dbraw/zinc/35/84/63/181358463.db2.gz YJSFVVCYCHJGIJ-UHFFFAOYSA-N -1 0 306.318 2.959 10 5 DFBERM Cc1cccnc1[N-]c1ncnc(Nc2cccnc2)c1[N+](=O)[O-] ZINC000040625711 183110429 /nfs/dbraw/zinc/11/04/29/183110429.db2.gz JWEDPUOOJDBGBR-UHFFFAOYSA-N -1 0 323.316 2.970 10 5 DFBERM C[C@@H]1Cc2c(ccc3c(=O)c4cccc(CC(=O)[O-])c4oc23)O1 ZINC000027554806 425817459 /nfs/dbraw/zinc/81/74/59/425817459.db2.gz CGNNXSGBFTXFDV-SECBINFHSA-N -1 0 310.305 2.897 10 5 DFBERM O=C([O-])c1cc(OC(F)F)c(OC(F)(F)F)c([N+](=O)[O-])c1 ZINC000575665509 430090203 /nfs/dbraw/zinc/09/02/03/430090203.db2.gz FNBKVHZXWMXOTM-UHFFFAOYSA-N -1 0 317.122 2.793 10 5 DFBERM O=C([O-])Cc1c([N+](=O)[O-])ccc(OC(F)F)c1C(F)(F)F ZINC000575668238 430090434 /nfs/dbraw/zinc/09/04/34/430090434.db2.gz VIWJBTFNAFQHJA-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])Cc1c(OC(F)F)ccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000575665363 430090536 /nfs/dbraw/zinc/09/05/36/430090536.db2.gz DAHGDDGYRQXNFI-UHFFFAOYSA-N -1 0 315.150 2.842 10 5 DFBERM O=C([O-])c1c(OC(F)F)c(Br)ccc1[N+](=O)[O-] ZINC000575684499 430091028 /nfs/dbraw/zinc/09/10/28/430091028.db2.gz GVTYQDMAKWLATB-UHFFFAOYSA-N -1 0 312.022 2.657 10 5 DFBERM O=C([O-])Cc1c(Br)c([N+](=O)[O-])ccc1C(F)F ZINC000575685002 430091653 /nfs/dbraw/zinc/09/16/53/430091653.db2.gz INHYKVQDTIPPLO-UHFFFAOYSA-N -1 0 310.050 2.922 10 5 DFBERM O=C([O-])c1cc([N+](=O)[O-])c(Br)cc1Br ZINC000575694964 430092778 /nfs/dbraw/zinc/09/27/78/430092778.db2.gz NSCXDORRNNSMPO-UHFFFAOYSA-N -1 0 324.912 2.818 10 5 DFBERM COc1ccccc1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-] ZINC000005319666 181228862 /nfs/dbraw/zinc/22/88/62/181228862.db2.gz UVZAZEGYBWJOKY-UHFFFAOYSA-N -1 0 324.314 2.594 10 5 DFBERM CCCN(CC(=O)[O-])c1cc2nc(C)sc2cc1[N+](=O)[O-] ZINC000038021154 182967305 /nfs/dbraw/zinc/96/73/05/182967305.db2.gz IRDYNEBVMSSCNL-UHFFFAOYSA-N -1 0 309.347 2.814 10 5 DFBERM O=[N+]([O-])c1c([N-]c2ccccn2)ncnc1Nc1ccncc1 ZINC000040586377 183106001 /nfs/dbraw/zinc/10/60/01/183106001.db2.gz VTBYBWFWCICRQB-UHFFFAOYSA-N -1 0 309.289 2.662 10 5 DFBERM CNc1ncnc([N-]c2nc3ccccc3s2)c1[N+](=O)[O-] ZINC000040595699 183106438 /nfs/dbraw/zinc/10/64/38/183106438.db2.gz OSQOVZHOHIVQJO-UHFFFAOYSA-N -1 0 302.319 2.780 10 5 DFBERM CC(C)Nc1ncnc([N-]c2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040597499 183107375 /nfs/dbraw/zinc/10/73/75/183107375.db2.gz UHOITKUEPMEXOT-UHFFFAOYSA-N -1 0 308.729 2.997 10 5 DFBERM O=[N+]([O-])c1c([N-]c2ccc(Cl)cn2)ncnc1N1CCCC1 ZINC000040609054 183108782 /nfs/dbraw/zinc/10/87/82/183108782.db2.gz NWHCVQXUNYDRGE-UHFFFAOYSA-N -1 0 320.740 2.777 10 5 DFBERM CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1Br)C(=O)[O-] ZINC000043596378 183374528 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