smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)[O-])C1 ZINC000020333902 948794544 /nfs/dbraw/zinc/79/45/44/948794544.db2.gz QASPEBQELLGPEX-SECBINFHSA-N -1 0 360.391 3.732 10 5 FHBERM O=[N+]([O-])c1c([N-]c2cccnc2Cl)ncnc1-n1cnc2ccccc21 ZINC000040661598 205076405 /nfs/dbraw/zinc/07/64/05/205076405.db2.gz WFLWQNHQQRMOBU-UHFFFAOYSA-N -1 0 367.756 3.516 10 5 FHBERM O=C([O-])c1cc([N+](=O)[O-])cc2nc(-c3cccc(Br)c3)oc21 ZINC000073641799 205032458 /nfs/dbraw/zinc/03/24/58/205032458.db2.gz GEPLCIAYUCUEGV-UHFFFAOYSA-N -1 0 363.123 3.864 10 5 FHBERM COc1ccc(Nc2ncnc([N-]c3ncccc3C)c2[N+](=O)[O-])cc1 ZINC000040625811 205074339 /nfs/dbraw/zinc/07/43/39/205074339.db2.gz JVDAAICXEAIDFM-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM O=[N+]([O-])c1c(-n2ccnc2)nc[n-]c1=NN(c1ccccc1)c1ccccc1 ZINC000040646529 205074441 /nfs/dbraw/zinc/07/44/41/205074441.db2.gz BYOKLQZVFLYMST-UHFFFAOYSA-N -1 0 373.376 3.736 10 5 FHBERM CCN(CC)c1ncnc([N-]c2nc3ccc(C)cc3s2)c1[N+](=O)[O-] ZINC000040608091 205074718 /nfs/dbraw/zinc/07/47/18/205074718.db2.gz BXSIJZUNGYLWEH-UHFFFAOYSA-N -1 0 358.427 3.893 10 5 FHBERM O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)[n-]cnc1=NNc1ccccc1 ZINC000040624438 205075094 /nfs/dbraw/zinc/07/50/94/205075094.db2.gz WWCVUVSRPVAXLS-UHFFFAOYSA-N -1 0 357.761 3.616 10 5 FHBERM O=C([O-])c1ccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040647975 205076054 /nfs/dbraw/zinc/07/60/54/205076054.db2.gz LRJNDWGVIPWKII-UHFFFAOYSA-N -1 0 351.322 3.570 10 5 FHBERM Cc1cc([N-]c2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])no1 ZINC000040582340 205073411 /nfs/dbraw/zinc/07/34/11/205073411.db2.gz YZWYPVJFXSKDRI-UHFFFAOYSA-N -1 0 364.724 3.961 10 5 FHBERM CCOc1ccccc1Nc1ncnc([N-]c2nccs2)c1[N+](=O)[O-] ZINC000040647850 205074294 /nfs/dbraw/zinc/07/42/94/205074294.db2.gz FANHDMFXILSRBF-UHFFFAOYSA-N -1 0 358.383 3.727 10 5 FHBERM Cc1nc([N-]c2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])sc1C ZINC000040650082 205075760 /nfs/dbraw/zinc/07/57/60/205075760.db2.gz WDFYLNFMUCZJLP-UHFFFAOYSA-N -1 0 367.394 3.541 10 5 FHBERM CC(C)(C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000536958953 571113563 /nfs/dbraw/zinc/11/35/63/571113563.db2.gz MEOOTBIGYRHFOJ-INIZCTEOSA-N -1 0 372.377 3.673 10 5 FHBERM COc1cccc(Nc2ncnc([N-]c3cc(C)ccn3)c2[N+](=O)[O-])c1 ZINC000040586744 205072496 /nfs/dbraw/zinc/07/24/96/205072496.db2.gz ULXIAGIMRPLGRK-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM Cc1cccnc1[N-]c1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] ZINC000040626102 205074313 /nfs/dbraw/zinc/07/43/13/205074313.db2.gz QERSYKWVGZVGEN-UHFFFAOYSA-N -1 0 357.761 3.624 10 5 FHBERM Cc1ccc2cccc(Oc3nc[n-]c(=NNC(C)(C)C)c3[N+](=O)[O-])c2n1 ZINC000040618681 205075108 /nfs/dbraw/zinc/07/51/08/205075108.db2.gz VIYXNLWAPZWOFN-UHFFFAOYSA-N -1 0 368.397 3.749 10 5 FHBERM COc1cccc(Nc2ncnc([N-]c3cccc(C)n3)c2[N+](=O)[O-])c1 ZINC000040584492 205072484 /nfs/dbraw/zinc/07/24/84/205072484.db2.gz QFZCVGQWHDDNDU-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nccs2)ncnc1Nc1cccc2cccnc21 ZINC000040626215 205074810 /nfs/dbraw/zinc/07/48/10/205074810.db2.gz HFUQOYLLMWPKTQ-UHFFFAOYSA-N -1 0 365.378 3.877 10 5 FHBERM O=C([O-])c1cc(-c2ccc(C(=O)N3CCCCC3)cc2)cc([N+](=O)[O-])c1 ZINC000095495427 205767887 /nfs/dbraw/zinc/76/78/87/205767887.db2.gz NFLIGOKEVARRMU-UHFFFAOYSA-N -1 0 354.362 3.586 10 5 FHBERM CC1CCN(c2ncnc([N-]c3nc4ccccc4s3)c2[N+](=O)[O-])CC1 ZINC000040612895 132947536 /nfs/dbraw/zinc/94/75/36/132947536.db2.gz MUSNUFXERZHCPJ-UHFFFAOYSA-N -1 0 370.438 3.974 10 5 FHBERM COc1cc(Nc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OC ZINC000003913803 204117054 /nfs/dbraw/zinc/11/70/54/204117054.db2.gz NOQNLIRIMZOWIA-UHFFFAOYSA-N -1 0 352.730 3.707 10 5 FHBERM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cccc3ccccc32)c2nonc21 ZINC000005338645 204203673 /nfs/dbraw/zinc/20/36/73/204203673.db2.gz WXCGNMQOQRLXFA-UHFFFAOYSA-N -1 0 351.278 3.936 10 5 FHBERM COc1ccc(Cl)cc1Nc1ncnc([N-]c2ccccn2)c1[N+](=O)[O-] ZINC000040589626 205072448 /nfs/dbraw/zinc/07/24/48/205072448.db2.gz GTGRDQDWLPEYOF-UHFFFAOYSA-N -1 0 372.772 3.929 10 5 FHBERM Cc1cccc([N-]c2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])n1 ZINC000040584894 205073270 /nfs/dbraw/zinc/07/32/70/205073270.db2.gz BJPSKRWNAVPAMN-UHFFFAOYSA-N -1 0 357.761 3.624 10 5 FHBERM Cc1cccnc1[N-]c1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-] ZINC000040626038 205075033 /nfs/dbraw/zinc/07/50/33/205075033.db2.gz YEEYGOPZNWBSKV-UHFFFAOYSA-N -1 0 358.308 3.854 10 5 FHBERM Cc1cc(Oc2nc[n-]c(=NNC(C)(C)C)c2[N+](=O)[O-])ccc1Cl ZINC000040659901 205075377 /nfs/dbraw/zinc/07/53/77/205075377.db2.gz CTTKSYKTLPQEPC-UHFFFAOYSA-N -1 0 351.794 3.854 10 5 FHBERM O=C([O-])c1ccc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1 ZINC000040661288 205075857 /nfs/dbraw/zinc/07/58/57/205075857.db2.gz HVZMCXIJRKVRGH-UHFFFAOYSA-N -1 0 371.397 3.961 10 5 FHBERM O=C([O-])c1cc([N+](=O)[O-])c(OCc2c(Cl)cccc2Cl)cc1O ZINC000226346627 206121990 /nfs/dbraw/zinc/12/19/90/206121990.db2.gz QJHWILKVUYIKSB-UHFFFAOYSA-N -1 0 358.133 3.884 10 5 FHBERM CC(C)(C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000536959187 571113471 /nfs/dbraw/zinc/11/34/71/571113471.db2.gz PEDBUQCKTVKDFK-INIZCTEOSA-N -1 0 372.377 3.673 10 5 FHBERM CC(C)(C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000536959188 571113609 /nfs/dbraw/zinc/11/36/09/571113609.db2.gz PEDBUQCKTVKDFK-MRXNPFEDSA-N -1 0 372.377 3.673 10 5 FHBERM O=C([O-])c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1 ZINC000021804060 948796790 /nfs/dbraw/zinc/79/67/90/948796790.db2.gz GQMXFCZHRLRMBA-UHFFFAOYSA-N -1 0 351.156 3.668 10 5 FHBERM O=C([O-])c1cc(-c2ccccc2)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21 ZINC000020492053 204726068 /nfs/dbraw/zinc/72/60/68/204726068.db2.gz LHILNOOTUJZZMT-UHFFFAOYSA-N -1 0 360.329 3.898 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nccs2)ncnc1Nc1cc(F)ccc1F ZINC000040647834 205074511 /nfs/dbraw/zinc/07/45/11/205074511.db2.gz LEGBYZQYLGPZRH-UHFFFAOYSA-N -1 0 350.310 3.607 10 5 FHBERM O=C([O-])c1ccc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])cc1 ZINC000040627843 205075021 /nfs/dbraw/zinc/07/50/21/205075021.db2.gz RJXNSKTXHKIZTA-UHFFFAOYSA-N -1 0 369.312 3.709 10 5 FHBERM CC(=O)c1ccc2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2c1 ZINC000498051055 571354099 /nfs/dbraw/zinc/35/40/99/571354099.db2.gz FCHBXXRVQQKFDR-UHFFFAOYSA-N -1 0 370.386 3.751 10 5 FHBERM O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1cccc(Br)c1 ZINC000035414880 203875024 /nfs/dbraw/zinc/87/50/24/203875024.db2.gz HRWSRJOOPVAINR-UHFFFAOYSA-N -1 0 352.140 3.635 10 5 FHBERM COc1ccc(Nc2ncnc([N-]c3cc(C)ccn3)c2[N+](=O)[O-])cc1 ZINC000040588263 205072837 /nfs/dbraw/zinc/07/28/37/205072837.db2.gz DRVVEYPPRCOVCO-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM Cc1cccc([N-]c2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])n1 ZINC000040584853 205073668 /nfs/dbraw/zinc/07/36/68/205073668.db2.gz SOQCEZOFFKZJHO-UHFFFAOYSA-N -1 0 358.308 3.854 10 5 FHBERM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000226368051 209368981 /nfs/dbraw/zinc/36/89/81/209368981.db2.gz QXHYMDISPJCPIM-UHFFFAOYSA-N -1 0 358.737 3.898 10 5 FHBERM COc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000005249028 207090304 /nfs/dbraw/zinc/09/03/04/207090304.db2.gz JDMOPVCSKYYBET-UHFFFAOYSA-N -1 0 358.375 3.557 10 5 FHBERM Cc1cc([N+](=O)[O-])ccc1NC(=O)c1c[n-]c2c(Cl)cccc2c1=O ZINC000032605787 208033755 /nfs/dbraw/zinc/03/37/55/208033755.db2.gz LILZSZKSRAZZSN-UHFFFAOYSA-N -1 0 357.753 3.650 10 5 FHBERM O=C([O-])CCCCOc1c(Br)cc(Cl)cc1[N+](=O)[O-] ZINC000037288559 208178815 /nfs/dbraw/zinc/17/88/15/208178815.db2.gz XVZJGJMXNVDOLA-UHFFFAOYSA-N -1 0 352.568 3.644 10 5 FHBERM CC(C)CN(CC(C)C)c1ncnc([N-]c2nccs2)c1[N+](=O)[O-] ZINC000040613898 208259131 /nfs/dbraw/zinc/25/91/31/208259131.db2.gz PLMPSWRFOSMBSN-UHFFFAOYSA-N -1 0 350.448 3.703 10 5 FHBERM COc1ccccc1Nc1ncnc([N-]c2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040646980 208261003 /nfs/dbraw/zinc/26/10/03/208261003.db2.gz PJIYSYJTKXNRCA-UHFFFAOYSA-N -1 0 372.772 3.929 10 5 FHBERM COc1ccccc1Oc1ncnc([N-]c2cccnc2Cl)c1[N+](=O)[O-] ZINC000040661592 208261135 /nfs/dbraw/zinc/26/11/35/208261135.db2.gz SAKXEXYAMDDTEA-UHFFFAOYSA-N -1 0 373.756 3.978 10 5 FHBERM C[N+](C)([O-])CC/C=C1\c2ccccc2COc2ccc(CC(=O)[O-])cc21 ZINC000090694217 717138062 /nfs/dbraw/zinc/13/80/62/717138062.db2.gz TXKZPVWYFNGMCP-QGMBQPNBSA-N -1 0 353.418 3.602 10 5 FHBERM Cc1c(C(=O)[O-])cccc1-n1c(=O)c2ccccc2c2ccccc2c1=O ZINC000001010636 219352440 /nfs/dbraw/zinc/35/24/40/219352440.db2.gz LXKBOKGPCWRLIZ-UHFFFAOYSA-N -1 0 357.365 3.511 10 5 FHBERM Cc1cc([N+](=O)[O-])ccc1NC(=O)c1c[n-]c2ccc(Cl)cc2c1=O ZINC000032604993 208033324 /nfs/dbraw/zinc/03/33/24/208033324.db2.gz MWLPIIDNRFBQAT-UHFFFAOYSA-N -1 0 357.753 3.650 10 5 FHBERM O=[N+]([O-])c1c([N-]c2ccc(Cl)cn2)ncnc1-n1cnc2ccccc21 ZINC000040647223 208260622 /nfs/dbraw/zinc/26/06/22/208260622.db2.gz MESQBYMACAATBH-UHFFFAOYSA-N -1 0 367.756 3.516 10 5 FHBERM Cc1ccc(Nc2ncnc([N-]c3cccnc3Cl)c2[N+](=O)[O-])nc1 ZINC000040660649 208260849 /nfs/dbraw/zinc/26/08/49/208260849.db2.gz FGUGJEXFIRDDII-UHFFFAOYSA-N -1 0 357.761 3.624 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nccs2)ncnc1Nc1ccc(F)cc1F ZINC000040647835 208261301 /nfs/dbraw/zinc/26/13/01/208261301.db2.gz FHOSEUYVUKCXHJ-UHFFFAOYSA-N -1 0 350.310 3.607 10 5 FHBERM COc1cccc(Nc2ncnc([N-]c3ncccc3C)c2[N+](=O)[O-])c1 ZINC000040586820 208256721 /nfs/dbraw/zinc/25/67/21/208256721.db2.gz VTIODHBXRNRRMK-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM COc1ccc(Oc2nc[n-]c(=NNc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040624789 208259912 /nfs/dbraw/zinc/25/99/12/208259912.db2.gz MREKCQWQXWXUHC-UHFFFAOYSA-N -1 0 353.338 3.625 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nc3ccccc3s2)ncnc1Nc1ccccn1 ZINC000040645316 208262036 /nfs/dbraw/zinc/26/20/36/208262036.db2.gz GXBBNGFUJICHLH-UHFFFAOYSA-N -1 0 365.378 3.877 10 5 FHBERM COc1ccc([N+](=O)[O-])cc1-c1oc(/C=C/C(=O)[O-])cc1Br ZINC000040545013 571150359 /nfs/dbraw/zinc/15/03/59/571150359.db2.gz DSMCLULMULDSDM-HWKANZROSA-N -1 0 368.139 3.724 10 5 FHBERM Nc1ccc2c(c1)oc1cc(=[NH2+])ccc-1c2-c1ccc(C(=O)[O-])cc1C(=O)[O-] ZINC000036294262 208152077 /nfs/dbraw/zinc/15/20/77/208152077.db2.gz ONTCUDVUGYVDSS-UHFFFAOYSA-N -1 0 374.352 3.663 10 5 in-vitro FHBERM O=C([O-])c1cc([N+](=O)[O-])cc2nc(-c3ccc(Br)cc3)oc21 ZINC000073641748 208187732 /nfs/dbraw/zinc/18/77/32/208187732.db2.gz LDKHWRFYQPYXPW-UHFFFAOYSA-N -1 0 363.123 3.864 10 5 FHBERM O=[N+]([O-])c1c([N-]c2ccc(Cl)cn2)ncnc1N1CCc2ccccc21 ZINC000040586142 208257424 /nfs/dbraw/zinc/25/74/24/208257424.db2.gz SFAMCUFYXJODHI-UHFFFAOYSA-N -1 0 368.784 3.871 10 5 FHBERM Cc1cccnc1[N-]c1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000040626035 208259059 /nfs/dbraw/zinc/25/90/59/208259059.db2.gz SCCYZRIOTHJKKM-UHFFFAOYSA-N -1 0 358.308 3.854 10 5 FHBERM Cc1ccnc([N-]c2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])c1 ZINC000040588198 208259113 /nfs/dbraw/zinc/25/91/13/208259113.db2.gz RPDYHDSDNNVBQO-UHFFFAOYSA-N -1 0 358.446 3.950 10 5 FHBERM COc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc([N+](=O)[O-])c1 ZINC000020228148 571328569 /nfs/dbraw/zinc/32/85/69/571328569.db2.gz WSVXBTNKBOIRED-UHFFFAOYSA-N -1 0 358.375 3.557 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nccs2)ncnc1NC12CC3CC(CC(C3)C1)C2 ZINC000040621523 208257948 /nfs/dbraw/zinc/25/79/48/208257948.db2.gz BISNWSUJBILMMF-UHFFFAOYSA-N -1 0 372.454 3.966 10 5 FHBERM COc1ccc2nc([N-]c3ncnc(OC(C)C)c3[N+](=O)[O-])sc2c1 ZINC000040657625 208260769 /nfs/dbraw/zinc/26/07/69/208260769.db2.gz PDYWWWXGIYWDRR-UHFFFAOYSA-N -1 0 361.383 3.534 10 5 FHBERM Cc1cc(C)n(-c2ncnc([N-]c3nc4ccccc4s3)c2[N+](=O)[O-])n1 ZINC000040645444 208260822 /nfs/dbraw/zinc/26/08/22/208260822.db2.gz VWLNXIKJYZACPR-UHFFFAOYSA-N -1 0 367.394 3.541 10 5 FHBERM COc1ccccc1Nc1ncnc([N-]c2cccnc2Cl)c1[N+](=O)[O-] ZINC000040648457 208261267 /nfs/dbraw/zinc/26/12/67/208261267.db2.gz HXVLCBKIFVBKAA-UHFFFAOYSA-N -1 0 372.772 3.929 10 5 FHBERM COc1cc([N+](=O)[O-])ccc1-c1oc(/C=C/C(=O)[O-])cc1Br ZINC000040544978 571150416 /nfs/dbraw/zinc/15/04/16/571150416.db2.gz RPLQTOMKWAEYJM-HWKANZROSA-N -1 0 368.139 3.724 10 5 FHBERM C[C@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)[O-])C1 ZINC000020333904 207732555 /nfs/dbraw/zinc/73/25/55/207732555.db2.gz QASPEBQELLGPEX-VIFPVBQESA-N -1 0 360.391 3.732 10 5 FHBERM COc1cccc(Nc2ncnc([N-]c3cccnc3Cl)c2[N+](=O)[O-])c1 ZINC000040586956 208256076 /nfs/dbraw/zinc/25/60/76/208256076.db2.gz LXKBXBSVCDAEHE-UHFFFAOYSA-N -1 0 372.772 3.929 10 5 FHBERM CCOc1ccccc1Nc1ncnc([N-]c2cc(C)on2)c1[N+](=O)[O-] ZINC000040582408 208257624 /nfs/dbraw/zinc/25/76/24/208257624.db2.gz ONXHTURKSSRLOO-UHFFFAOYSA-N -1 0 356.342 3.567 10 5 FHBERM CN(c1ccccc1)c1ncnc([N-]c2cccnc2Cl)c1[N+](=O)[O-] ZINC000040625656 208259149 /nfs/dbraw/zinc/25/91/49/208259149.db2.gz BBJMWFOVJLEVMH-UHFFFAOYSA-N -1 0 356.773 3.945 10 5 FHBERM CN(c1ccccc1)c1ncnc([N-]c2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040625326 208259207 /nfs/dbraw/zinc/25/92/07/208259207.db2.gz NCPDSTWUXASQQT-UHFFFAOYSA-N -1 0 356.773 3.945 10 5 FHBERM COc1ccccc1Nc1ncnc([N-]c2ncccc2C)c1[N+](=O)[O-] ZINC000040625784 208259520 /nfs/dbraw/zinc/25/95/20/208259520.db2.gz CPKVTOOBYNJWHN-UHFFFAOYSA-N -1 0 352.354 3.584 10 5 FHBERM Cc1ccc(Oc2ncnc(Nc3ccc(C(=O)[O-])cc3)c2[N+](=O)[O-])cc1 ZINC000040659818 208261777 /nfs/dbraw/zinc/26/17/77/208261777.db2.gz BHIKCWVJONGCPZ-UHFFFAOYSA-N -1 0 366.333 3.927 10 5 FHBERM O=C([O-])c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Br)oc21 ZINC000073641811 208187681 /nfs/dbraw/zinc/18/76/81/208187681.db2.gz MPEYUGZBPIHJHC-UHFFFAOYSA-N -1 0 363.123 3.864 10 5 FHBERM O=C([O-])CCn1c2c(c(=S)nc1-c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000047156029 208373408 /nfs/dbraw/zinc/37/34/08/208373408.db2.gz XVMZRQLVNSNIQX-UHFFFAOYSA-N -1 0 359.407 3.541 10 5 FHBERM Cc1cccc([N-]c2ncnc(Nc3ccc(F)c(F)c3)c2[N+](=O)[O-])n1 ZINC000040584855 208256918 /nfs/dbraw/zinc/25/69/18/208256918.db2.gz DXVDKAXYGXBGKI-UHFFFAOYSA-N -1 0 358.308 3.854 10 5 FHBERM COc1ccc(Oc2ncnc([N-]c3ncccc3C)c2[N+](=O)[O-])cc1 ZINC000040626111 208258979 /nfs/dbraw/zinc/25/89/79/208258979.db2.gz CLJSKPVDJUHCAX-UHFFFAOYSA-N -1 0 353.338 3.633 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nccs2)ncnc1Nc1ccc(F)c(F)c1 ZINC000040647836 208261287 /nfs/dbraw/zinc/26/12/87/208261287.db2.gz ZXDUIWJOGZASMT-UHFFFAOYSA-N -1 0 350.310 3.607 10 5 FHBERM CC(C)(C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000536959095 571113537 /nfs/dbraw/zinc/11/35/37/571113537.db2.gz NQCSPFRADOJQTE-INIZCTEOSA-N -1 0 372.377 3.673 10 5 FHBERM O=C([O-])c1ccc(Nc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1 ZINC000040598443 211749072 /nfs/dbraw/zinc/74/90/72/211749072.db2.gz LREXXDFLSQFVBG-UHFFFAOYSA-N -1 0 357.370 3.571 10 5 FHBERM CCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O ZINC000101559396 210243946 /nfs/dbraw/zinc/24/39/46/210243946.db2.gz MKMNPHPDTRVODA-INIZCTEOSA-N -1 0 367.357 3.908 10 5 FHBERM O=C([O-])[C@@H](CSCc1ccccc1)NSc1ccccc1[N+](=O)[O-] ZINC000031719567 210245035 /nfs/dbraw/zinc/24/50/35/210245035.db2.gz SRCCJCWCKMDQMO-CYBMUJFWSA-N -1 0 364.448 3.578 10 5 FHBERM O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000035414881 210171130 /nfs/dbraw/zinc/17/11/30/210171130.db2.gz BKOFIQBXFPURDF-UHFFFAOYSA-N -1 0 352.140 3.635 10 5 FHBERM Cc1cc([N-]c2ncnc(Nc3cccc4ncccc43)c2[N+](=O)[O-])no1 ZINC000040582332 211747535 /nfs/dbraw/zinc/74/75/35/211747535.db2.gz IPENDYZUOLCBBD-UHFFFAOYSA-N -1 0 363.337 3.717 10 5 FHBERM O=C([O-])CCCNc1ncnc2scc(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020313983 211273303 /nfs/dbraw/zinc/27/33/03/211273303.db2.gz KVKNNWBOEAHFGC-UHFFFAOYSA-N -1 0 358.379 3.543 10 5 FHBERM O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc3ccccc3c2)c2nonc21 ZINC000005338717 570647847 /nfs/dbraw/zinc/64/78/47/570647847.db2.gz SRPRTDZRPFWLFQ-UHFFFAOYSA-N -1 0 351.278 3.936 10 5 FHBERM COc1ccc(-c2oc(/C=C/C(=O)[O-])cc2Br)c([N+](=O)[O-])c1 ZINC000040545572 210185379 /nfs/dbraw/zinc/18/53/79/210185379.db2.gz REEYZSHOWGRMBZ-HWKANZROSA-N -1 0 368.139 3.724 10 5 FHBERM CC(C)(C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000536958956 571113367 /nfs/dbraw/zinc/11/33/67/571113367.db2.gz MEOOTBIGYRHFOJ-MRXNPFEDSA-N -1 0 372.377 3.673 10 5 FHBERM CC(C)(C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000536959097 571113606 /nfs/dbraw/zinc/11/36/06/571113606.db2.gz NQCSPFRADOJQTE-MRXNPFEDSA-N -1 0 372.377 3.673 10 5 FHBERM O=[N+]([O-])c1c([N-]c2nc3ccccc3s2)ncnc1N1CCCCC1 ZINC000040609541 132947215 /nfs/dbraw/zinc/94/72/15/132947215.db2.gz AKXWRWGDTPRFLH-UHFFFAOYSA-N -1 0 356.411 3.728 10 5 FHBERM COc1ccc(-c2oc(/C=C/C(=O)[O-])cc2Br)cc1[N+](=O)[O-] ZINC000040544993 571150357 /nfs/dbraw/zinc/15/03/57/571150357.db2.gz WILPKEKWMXFYIQ-HWKANZROSA-N -1 0 368.139 3.724 10 5 FHBERM Cc1c(CC(=O)[O-])c2c(n1-c1cc([N+](=O)[O-])ccc1C)CC(C)(C)CC2=O ZINC000000753966 219317830 /nfs/dbraw/zinc/31/78/30/219317830.db2.gz BORUWOSEQVOSMB-UHFFFAOYSA-N -1 0 370.405 3.785 10 5 FHBERM O=C([O-])c1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])cc1 ZINC000040649440 220914860 /nfs/dbraw/zinc/91/48/60/220914860.db2.gz DXFNWFUDNUHCBW-UHFFFAOYSA-N -1 0 369.312 3.709 10 5 FHBERM C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1ccccc1Br ZINC000017965115 220220370 /nfs/dbraw/zinc/22/03/70/220220370.db2.gz QTRYKHLTCHYRKN-SECBINFHSA-N -1 0 365.183 3.554 10 5 FHBERM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000020333508 220322327 /nfs/dbraw/zinc/32/23/27/220322327.db2.gz WSBCWMYKQHNKTG-JXMROGBWSA-N -1 0 372.402 3.885 10 5 FHBERM O=C([O-])c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000020334975 220322829 /nfs/dbraw/zinc/32/28/29/220322829.db2.gz WIMGLFOHYVTOLM-UHFFFAOYSA-N -1 0 360.391 3.876 10 5 FHBERM Cc1ccccc1Nc1ncnc(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000040648098 220913999 /nfs/dbraw/zinc/91/39/99/220913999.db2.gz KNFXONJDPJNXCS-UHFFFAOYSA-N -1 0 365.349 3.879 10 5 FHBERM O=[N+]([O-])c1c(Cl)ncnc1[N-]c1ncc(C(F)(F)F)cc1Cl ZINC000040571587 220911456 /nfs/dbraw/zinc/91/14/56/220911456.db2.gz OWAJYWLLXJDOKC-UHFFFAOYSA-N -1 0 354.075 3.849 10 5 FHBERM