smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cccc1[N+](=O)[O-] ZINC000000753273 210268095 /nfs/dbraw/zinc/26/80/95/210268095.db2.gz YREDMTMNVZONGP-UHFFFAOYSA-N 0 0 358.703 4.828 50 5 FJBARN COc1cccc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c1 ZINC000000673273 210261129 /nfs/dbraw/zinc/26/11/29/210261129.db2.gz HUKRBKFNSOQNNK-UHFFFAOYSA-N 0 0 362.794 4.724 50 5 FJBARN Cc1c(O)ccc2c(-c3cc4c(ccc5ccccc54)oc3=O)cc(=O)oc12 ZINC000002159204 210227123 /nfs/dbraw/zinc/22/71/23/210227123.db2.gz OJEHSAVBPHCDPU-UHFFFAOYSA-N 0 0 370.360 4.734 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000001199898 219388831 /nfs/dbraw/zinc/38/88/31/219388831.db2.gz FWZQUCGTQHJSBQ-UHFFFAOYSA-N 0 0 373.821 4.932 50 5 FJBARN O=[N+]([O-])c1ccc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2c1 ZINC000004342273 219567825 /nfs/dbraw/zinc/56/78/25/219567825.db2.gz IPRFGPSGAINQMW-UHFFFAOYSA-N 0 0 370.412 4.745 50 5 FJBARN COc1ccc(OC)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000001048632 203977678 /nfs/dbraw/zinc/97/76/78/203977678.db2.gz FGKZAAOQLMKOPQ-UHFFFAOYSA-N 0 0 359.325 4.782 50 5 FJBARN O=C(Nc1cccc2ncccc21)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001065260 203978853 /nfs/dbraw/zinc/97/88/53/203978853.db2.gz SWXZZJMUHFOCQV-UHFFFAOYSA-N 0 0 359.341 4.655 50 5 FJBARN CCCn1c2ccccc2nc1SCc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000001084624 203982240 /nfs/dbraw/zinc/98/22/40/203982240.db2.gz CFNBYVWVBRWVMZ-UHFFFAOYSA-N 0 0 367.434 4.523 50 5 FJBARN Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1[N+](=O)[O-] ZINC000001166774 203989923 /nfs/dbraw/zinc/98/99/23/203989923.db2.gz OOJUXARLHZEVJC-UHFFFAOYSA-N 0 0 358.703 4.828 50 5 FJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(-c2ccccc2)cc1 ZINC000000832781 203955338 /nfs/dbraw/zinc/95/53/38/203955338.db2.gz ZDRWRJBYJUWZSD-UHFFFAOYSA-N 0 0 362.385 4.588 50 5 FJBARN O=[N+]([O-])c1ccc(-c2cn3c4ccccc4n(Cc4ccccc4)c3n2)cc1 ZINC000000847450 203957159 /nfs/dbraw/zinc/95/71/59/203957159.db2.gz GIUDGABZICYTOC-UHFFFAOYSA-N 0 0 368.396 4.913 50 5 FJBARN O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3ccccc3c2N1 ZINC000000853766 203957569 /nfs/dbraw/zinc/95/75/69/203957569.db2.gz YCNJFNRSARUTEH-OAHLLOKOSA-N 0 0 352.777 4.876 50 5 aggregator FJBARN CCCCc1nc2sc3c4n[nH]c(=S)n4cnc3c2c2c1CCCC2 ZINC000002258726 204030476 /nfs/dbraw/zinc/03/04/76/204030476.db2.gz ORWFYRROQYSIIA-UHFFFAOYSA-N 0 0 369.519 4.771 50 5 FJBARN O=C(NC1CCCC1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000002881696 204066578 /nfs/dbraw/zinc/06/65/78/204066578.db2.gz QOWYHSNOXDOYNE-UHFFFAOYSA-N 0 0 360.797 4.713 50 5 FJBARN O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1 ZINC000003236280 204083577 /nfs/dbraw/zinc/08/35/77/204083577.db2.gz FNRDMVQVWPUJRS-UHFFFAOYSA-N 0 0 365.370 4.717 50 5 FJBARN O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Br)cc1 ZINC000002565530 204045481 /nfs/dbraw/zinc/04/54/81/204045481.db2.gz VGJDYXRUTQCYSG-UHFFFAOYSA-N 0 0 373.000 4.912 50 5 FJBARN O=[N+]([O-])c1ccc(N2CCCC2)cc1Sc1cccc2cccnc21 ZINC000004117141 204122189 /nfs/dbraw/zinc/12/21/89/204122189.db2.gz QGJBIXAGVQTLOS-UHFFFAOYSA-N 0 0 351.431 4.894 50 5 FJBARN Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCSc1ccccc1Cl ZINC000003363349 204094878 /nfs/dbraw/zinc/09/48/78/204094878.db2.gz WUAQPNINNXUIKY-UHFFFAOYSA-N 0 0 364.854 4.986 50 5 FJBARN CCOc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004739426 204160155 /nfs/dbraw/zinc/16/01/55/204160155.db2.gz HZGIQSZZRPAQPM-UHFFFAOYSA-N 0 0 355.268 4.617 50 5 FJBARN O=C(C1=NNC[C@@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1 ZINC000004336588 204134556 /nfs/dbraw/zinc/13/45/56/204134556.db2.gz HIFWPYYMOFVYJO-JOCHJYFZSA-N 0 0 350.421 4.919 50 5 FJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 ZINC000004368231 204135229 /nfs/dbraw/zinc/13/52/29/204135229.db2.gz BDVZNXKVGAMAFO-ZDUSSCGKSA-N 0 0 362.813 4.579 50 5 FJBARN CN1c2ccc(F)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1S2 ZINC000004420203 204138447 /nfs/dbraw/zinc/13/84/47/204138447.db2.gz NXFYIDMUELEGMF-LJQANCHMSA-N 0 0 356.422 4.977 50 5 FJBARN CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004491423 204140723 /nfs/dbraw/zinc/14/07/23/204140723.db2.gz MRGLZZAMVHSBAB-CQSZACIVSA-N 0 0 373.459 4.714 50 5 FJBARN CC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)N3)C1 ZINC000004545410 204146161 /nfs/dbraw/zinc/14/61/61/204146161.db2.gz CLRHKFSHHLVFEE-HWPZZCPQSA-N 0 0 357.435 4.600 50 5 FJBARN Cc1ccc(NC(=O)COc2c(C)cc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000005092936 204191372 /nfs/dbraw/zinc/19/13/72/204191372.db2.gz PMFLVEWINIMRLU-UHFFFAOYSA-N 0 0 369.204 4.536 50 5 FJBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000005164999 204195620 /nfs/dbraw/zinc/19/56/20/204195620.db2.gz HBASINXNRMUZLJ-UHFFFAOYSA-N 0 0 366.417 4.553 50 5 FJBARN CCCc1ccc(OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000006720241 204263372 /nfs/dbraw/zinc/26/33/72/204263372.db2.gz SQRVNBGRICXDTO-UHFFFAOYSA-N 0 0 371.436 4.713 50 5 FJBARN Cc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1 ZINC000008039599 204316186 /nfs/dbraw/zinc/31/61/86/204316186.db2.gz UZVLICQXTBJJSZ-LBPRGKRZSA-N 0 0 364.854 4.984 50 5 FJBARN O=C(Oc1cccc(Cl)c1Cl)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000008192348 204321371 /nfs/dbraw/zinc/32/13/71/204321371.db2.gz OJHCEADTVBVRLT-UHFFFAOYSA-N 0 0 367.188 4.695 50 5 FJBARN Cc1ccc(N(Cc2cccs2)C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000008586638 204334718 /nfs/dbraw/zinc/33/47/18/204334718.db2.gz JQFNFOLXGKAQJE-UHFFFAOYSA-N 0 0 352.415 4.812 50 5 FJBARN Cc1cc(C)n(-c2nc(-c3ccccc3)c([N+](=O)[O-])c(-c3ccccc3)n2)n1 ZINC000012954035 204512688 /nfs/dbraw/zinc/51/26/88/204512688.db2.gz NRYIISFCABNYHK-UHFFFAOYSA-N 0 0 371.400 4.521 50 5 FJBARN O=C(/C=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(F)cc1 ZINC000032634435 204933074 /nfs/dbraw/zinc/93/30/74/204933074.db2.gz CSWKNVVBJUHCLS-BENRWUELSA-N 0 0 352.321 4.646 50 5 FJBARN CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000040095694 205054594 /nfs/dbraw/zinc/05/45/94/205054594.db2.gz VQEVDJAMUJAWOK-UHFFFAOYSA-N 0 0 353.831 4.672 50 5 FJBARN COc1ccc2oc(C)c(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c1 ZINC000041156427 211771712 /nfs/dbraw/zinc/77/17/12/211771712.db2.gz ZWUYFJDSSNXQNT-UHFFFAOYSA-N 0 0 360.753 4.564 50 5 FJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)NC1(c2ccc(F)cc2)CCC1 ZINC000089783073 205666667 /nfs/dbraw/zinc/66/66/67/205666667.db2.gz UVYMHGJHSSQMTA-UHFFFAOYSA-N 0 0 363.776 4.588 50 5 FJBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000004337785 206177206 /nfs/dbraw/zinc/17/72/06/206177206.db2.gz OOFQRJWECNKWSY-UHFFFAOYSA-N 0 0 356.447 4.508 50 5 FJBARN O=C(Nc1cc(Cl)cc2cccnc21)c1ccc([N+](=O)[O-])cc1Cl ZINC000012536815 206292269 /nfs/dbraw/zinc/29/22/69/206292269.db2.gz MXCOJKSTDSWSFB-UHFFFAOYSA-N 0 0 362.172 4.702 50 5 FJBARN O=C1OC(c2ccc3ccccc3c2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 ZINC000013798938 206306343 /nfs/dbraw/zinc/30/63/43/206306343.db2.gz NCZGVLVZJFIUHT-SUOULJECSA-N 0 0 370.364 4.649 50 5 FJBARN C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000032754290 206512603 /nfs/dbraw/zinc/51/26/03/206512603.db2.gz FYAXVFLSLVROOL-GETOMWPZSA-N 0 0 350.374 4.574 50 5 FJBARN O=[N+]([O-])c1cccc(-c2c[nH]c(=S)n2-c2ccc(OC(F)F)cc2)c1 ZINC000026423058 211446708 /nfs/dbraw/zinc/44/67/08/211446708.db2.gz FPBVXZRKRBMNNT-UHFFFAOYSA-N 0 0 363.345 4.711 50 5 FJBARN CCCOc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1OCCC ZINC000022815708 211366213 /nfs/dbraw/zinc/36/62/13/211366213.db2.gz GBBRBWCHIPYJRF-AWEZNQCLSA-N 0 0 359.426 4.741 50 5 FJBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(Nc3cccc(O)c3)n2)cc1 ZINC000016994048 211175858 /nfs/dbraw/zinc/17/58/58/211175858.db2.gz CWTDCUNNIJYHKP-UHFFFAOYSA-N 0 0 358.357 4.654 50 5 FJBARN C[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2S1 ZINC000012857976 211001215 /nfs/dbraw/zinc/00/12/15/211001215.db2.gz KAKMAANZEABWER-NSHDSACASA-N 0 0 362.838 4.779 50 5 FJBARN Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C ZINC000009255521 210822556 /nfs/dbraw/zinc/82/25/56/210822556.db2.gz JBUYVBUEIRUEKE-UHFFFAOYSA-N 0 0 362.813 4.661 50 5 FJBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCc2sccc2[C@@H]1c1cccs1 ZINC000007946921 210760181 /nfs/dbraw/zinc/76/01/81/210760181.db2.gz QAFJEVDZLILBRZ-QGZVFWFLSA-N 0 0 370.455 4.506 50 5 FJBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)Oc1ccc2ccccc2c1 ZINC000005898849 210646123 /nfs/dbraw/zinc/64/61/23/210646123.db2.gz HMIRKLSPCGBKQY-UHFFFAOYSA-N 0 0 364.401 4.813 50 5 FJBARN Cc1cc2sc(NC(=O)C34CC5CC(CC(C5)C3)C4)nc2cc1[N+](=O)[O-] ZINC000005793365 210641155 /nfs/dbraw/zinc/64/11/55/210641155.db2.gz NPAHLUHRKBUEKE-UHFFFAOYSA-N 0 0 371.462 4.668 50 5 FJBARN COc1ccc(NC(=O)c2cccc3c(Cl)cccc23)c([N+](=O)[O-])c1 ZINC000004842465 210570217 /nfs/dbraw/zinc/57/02/17/210570217.db2.gz AHWHDYIISLEWEB-UHFFFAOYSA-N 0 0 356.765 4.662 50 5 FJBARN CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000004031837 210504623 /nfs/dbraw/zinc/50/46/23/210504623.db2.gz QRKBMZHMISJRIA-UHFFFAOYSA-N 0 0 355.177 4.553 50 5 FJBARN O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc2ccccc2c1 ZINC000002949328 210440132 /nfs/dbraw/zinc/44/01/32/210440132.db2.gz IKBDOOGROVVIOY-IBGZPJMESA-N 0 0 350.399 4.527 50 5 FJBARN O=C(CSc1ccc(Cl)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002530996 210405118 /nfs/dbraw/zinc/40/51/18/210405118.db2.gz PCXRURGPHMKOOH-UHFFFAOYSA-N 0 0 357.218 4.632 50 5 FJBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)C=Cc1cc(Br)ccc1O2 ZINC000002186342 210383063 /nfs/dbraw/zinc/38/30/63/210383063.db2.gz SPIKSTZHFKBBBU-UHFFFAOYSA-N 0 0 363.123 4.542 50 5 FJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1 ZINC000002162628 210382106 /nfs/dbraw/zinc/38/21/06/210382106.db2.gz BJUWEZPHSIVAHU-UHFFFAOYSA-N 0 0 362.647 4.968 50 5 FJBARN CCCCN(CC)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21 ZINC000001774818 210370309 /nfs/dbraw/zinc/37/03/09/210370309.db2.gz HNFWRNVSYUVRHZ-UHFFFAOYSA-N 0 0 350.422 4.831 50 5 FJBARN CN(c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21)C1CCCCC1 ZINC000001759724 210368843 /nfs/dbraw/zinc/36/88/43/210368843.db2.gz QMUZZYIDAKWWOD-UHFFFAOYSA-N 0 0 362.433 4.974 50 5 FJBARN CC(C)(C)[C@H]1CCc2c(sc3nc4c5ccccc5cnn4c(=O)c23)C1 ZINC000001465799 210355849 /nfs/dbraw/zinc/35/58/49/210355849.db2.gz KFIGXGYCXUIKMJ-ZDUSSCGKSA-N 0 0 363.486 4.608 50 5 FJBARN O=C(Nc1nccs1)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2 ZINC000001432647 210352909 /nfs/dbraw/zinc/35/29/09/210352909.db2.gz QJSXLFKVFQMYSH-UHFFFAOYSA-N 0 0 365.370 4.580 50 5 FJBARN CSc1nnc2c3sc4nc(C(C)C)c5c(c4c3ncn12)CCCC5 ZINC000001241515 210338239 /nfs/dbraw/zinc/33/82/39/210338239.db2.gz MZAICAUFWWSZSF-UHFFFAOYSA-N 0 0 369.519 4.611 50 5 FJBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2)cc1 ZINC000001140589 210324075 /nfs/dbraw/zinc/32/40/75/210324075.db2.gz WZRCBNIAOVZGTL-UHFFFAOYSA-N 0 0 363.369 4.531 50 5 FJBARN Cc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc(C)c1Cl ZINC000001208208 210335954 /nfs/dbraw/zinc/33/59/54/210335954.db2.gz SRFVSIBYSPNBRG-UHFFFAOYSA-N 0 0 369.204 4.536 50 5 FJBARN O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc([N+](=O)[O-])c1 ZINC000001197540 210333479 /nfs/dbraw/zinc/33/34/79/210333479.db2.gz RVYYISATUCLXLU-UHFFFAOYSA-N 0 0 359.794 4.624 50 5 FJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000001021576 210303613 /nfs/dbraw/zinc/30/36/13/210303613.db2.gz MJDDNQAIIKMTGR-QZTJIDSGSA-N 0 0 352.434 4.943 50 5 FJBARN CC(C)Cc1ccc([C@H](C)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000001046709 210307678 /nfs/dbraw/zinc/30/76/78/210307678.db2.gz FRTFQNXHNJOQSH-AWEZNQCLSA-N 0 0 351.406 4.995 50 5 FJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc2ccccc2o1 ZINC000000950491 210294158 /nfs/dbraw/zinc/29/41/58/210294158.db2.gz PQCDMKRDTWYMDG-UHFFFAOYSA-N 0 0 365.370 4.717 50 5 FJBARN C[C@@H](SC1=Nc2ccccc2CS1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022022016 220373876 /nfs/dbraw/zinc/37/38/76/220373876.db2.gz UUGSZRQTFUZFSX-LLVKDONJSA-N 0 0 373.459 4.590 50 5 FJBARN Cc1c(OCC(=O)Nc2ccccc2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000048355999 221009653 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O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 ZINC000080344897 221696364 /nfs/dbraw/zinc/69/63/64/221696364.db2.gz LPXDINYWUXJJPY-CABCVRRESA-N 0 0 351.189 4.644 50 5 FJBARN C[C@@H](CNC(=O)c1sc2ccccc2c1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000001121267 263142787 /nfs/dbraw/zinc/14/27/87/263142787.db2.gz BGHOFMKPUUMMJT-NSHDSACASA-N 0 0 374.849 4.996 50 5 FJBARN CC1CCN(c2ccc(-c3nc(-c4ccccc4)no3)cc2[N+](=O)[O-])CC1 ZINC000008586980 263356778 /nfs/dbraw/zinc/35/67/78/263356778.db2.gz QMUDZUVRYKWQFF-UHFFFAOYSA-N 0 0 364.405 4.548 50 5 FJBARN Cc1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)oc(=O)c2c1 ZINC000000704988 568098695 /nfs/dbraw/zinc/09/86/95/568098695.db2.gz KLUKQYPRMHOKIK-UHFFFAOYSA-N 0 0 374.352 4.864 50 5 FJBARN Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1 ZINC000000830422 568321397 /nfs/dbraw/zinc/32/13/97/568321397.db2.gz IPZBTJQIANVYAG-UHFFFAOYSA-N 0 0 363.329 4.557 50 5 FJBARN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)oc2c1 ZINC000000830433 568329902 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CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000004672904 571157273 /nfs/dbraw/zinc/15/72/73/571157273.db2.gz PDFLXYQAUZWVGO-UHFFFAOYSA-N 0 0 355.177 4.553 50 5 FJBARN Cn1c(-c2cccc(Cl)c2)cn2cc(-c3cccc([N+](=O)[O-])c3)nc12 ZINC000004678331 571158541 /nfs/dbraw/zinc/15/85/41/571158541.db2.gz ILXQIIUCIMPKIZ-UHFFFAOYSA-N 0 0 352.781 4.568 50 5 FJBARN CCOc1ccc2nc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])sc2c1 ZINC000001175686 571164280 /nfs/dbraw/zinc/16/42/80/571164280.db2.gz RCANCUOOEYZSCJ-UHFFFAOYSA-N 0 0 374.443 4.957 50 5 FJBARN O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1CC1(c1ccccc1)c1ccccc1 ZINC000004005905 571178380 /nfs/dbraw/zinc/17/83/80/571178380.db2.gz ZEBJHFCREQHAHI-GOSISDBHSA-N 0 0 358.397 4.540 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000003451141 571184003 /nfs/dbraw/zinc/18/40/03/571184003.db2.gz DXIMVUGHNXWFKB-UHFFFAOYSA-N 0 0 373.821 4.932 50 5 FJBARN C[C@H](c1cc2ccccc2o1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000012986663 571184813 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O=[N+]([O-])c1ccc(-c2nnc(CSc3nc4ccccc4s3)o2)cc1 ZINC000005629100 204218586 /nfs/dbraw/zinc/21/85/86/204218586.db2.gz LYEKHLODHXANDC-UHFFFAOYSA-N 0 0 370.415 4.547 50 5 FJBARN COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000004955745 204179153 /nfs/dbraw/zinc/17/91/53/204179153.db2.gz NWBGGRJWENBGAN-JOCHJYFZSA-N 0 0 373.412 4.959 50 5 FJBARN Cc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3Cl)n2C)cc1 ZINC000004985933 204182273 /nfs/dbraw/zinc/18/22/73/204182273.db2.gz CCVJVTHFTNSGHW-UHFFFAOYSA-N 0 0 360.826 4.503 50 5 FJBARN CCNc1cc(Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])c2nonc21 ZINC000005034996 204187116 /nfs/dbraw/zinc/18/71/16/204187116.db2.gz BLPAVCTWUFNOKU-UHFFFAOYSA-N 0 0 368.180 4.613 50 5 FJBARN Cc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-] ZINC000005050834 204187763 /nfs/dbraw/zinc/18/77/63/204187763.db2.gz GYKZBSNPFPOHPQ-UHFFFAOYSA-N 0 0 366.398 4.776 50 5 FJBARN O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1[N+](=O)[O-] ZINC000005185951 204195717 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Cc1cccc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)c1 ZINC000008587141 204334534 /nfs/dbraw/zinc/33/45/34/204334534.db2.gz VKTJEEFHOGFAHM-UHFFFAOYSA-N 0 0 364.405 4.975 50 5 FJBARN C[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 ZINC000009090865 204354151 /nfs/dbraw/zinc/35/41/51/204354151.db2.gz FGXGVANOPWXBHB-LBPRGKRZSA-N 0 0 371.780 4.644 50 5 FJBARN O=[N+]([O-])c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)ccc1F ZINC000017074178 204649491 /nfs/dbraw/zinc/64/94/91/204649491.db2.gz XFMWSBXWRQWHGJ-UHFFFAOYSA-N 0 0 360.197 4.850 50 5 FJBARN CN(Cc1ncc(-c2ccc(Cl)cc2)o1)Cc1ccccc1[N+](=O)[O-] ZINC000026348538 204850439 /nfs/dbraw/zinc/85/04/39/204850439.db2.gz HAGWHOQFFVHKRP-UHFFFAOYSA-N 0 0 357.797 4.535 50 5 FJBARN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1Br ZINC000013608728 220078034 /nfs/dbraw/zinc/07/80/34/220078034.db2.gz YESQLYWLGRFLTQ-UHFFFAOYSA-N 0 0 369.602 4.571 50 5 FJBARN O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000000826470 206134341 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Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc12 ZINC000002625230 210407557 /nfs/dbraw/zinc/40/75/57/210407557.db2.gz LUOITYSQWWEPQF-UHFFFAOYSA-N 0 0 365.263 4.821 50 5 FJBARN Cc1c(C(=O)Oc2ccc3c(c2)[C@H](C)CC(C)(C)N3)cccc1[N+](=O)[O-] ZINC000001181067 210330243 /nfs/dbraw/zinc/33/02/43/210330243.db2.gz GZHSKNPATISCSE-GFCCVEGCSA-N 0 0 354.406 4.820 50 5 FJBARN Cc1ccc(C(=O)COc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000001168489 210329058 /nfs/dbraw/zinc/32/90/58/210329058.db2.gz ONMCLOAFJKURGZ-UHFFFAOYSA-N 0 0 358.393 4.825 50 5 FJBARN O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1 ZINC000001158851 210328184 /nfs/dbraw/zinc/32/81/84/210328184.db2.gz XOBWISOUBKRPIP-UHFFFAOYSA-N 0 0 367.401 4.682 50 5 aggregator FJBARN O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000001130843 210323672 /nfs/dbraw/zinc/32/36/72/210323672.db2.gz WKAPRCRCXUUFEF-UHFFFAOYSA-N 0 0 371.245 4.774 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1 ZINC000001213671 210335840 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O=[N+]([O-])c1ccc(-c2nc3ccccc3c(NCc3ccccc3)n2)cc1 ZINC000000949097 210294230 /nfs/dbraw/zinc/29/42/30/210294230.db2.gz FFLZGCYTMSAOLN-UHFFFAOYSA-N 0 0 356.385 4.817 50 5 FJBARN O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000000846618 210281213 /nfs/dbraw/zinc/28/12/13/210281213.db2.gz MACRVMWNMHNKFG-UHFFFAOYSA-N 0 0 373.821 4.548 50 5 FJBARN Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(c1ccccc1F)CO2 ZINC000002117259 132253323 /nfs/dbraw/zinc/25/33/23/132253323.db2.gz ACYZFWFWDSJJDX-UHFFFAOYSA-N 0 0 361.372 4.750 50 5 FJBARN CCc1ccccc1N1COc2ccc3c4ccccc4c(=O)oc3c2C1 ZINC000002159963 132253384 /nfs/dbraw/zinc/25/33/84/132253384.db2.gz SIKZIUUZWUFYQP-UHFFFAOYSA-N 0 0 357.409 4.865 50 5 FJBARN O=c1oc2c(ccc3c2CN(c2ccccc2Cl)CO3)c2ccccc12 ZINC000002122517 132253402 /nfs/dbraw/zinc/25/34/02/132253402.db2.gz XVKHBNIARGSQDR-UHFFFAOYSA-N 0 0 363.800 4.956 50 5 FJBARN CCC1(CC)O[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@@H](C)N2c2ccccc21 ZINC000002462189 132383640 /nfs/dbraw/zinc/38/36/40/132383640.db2.gz 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Cc1noc(C[C@@H](CC(=O)c2ccc(F)cc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872764 526629483 /nfs/dbraw/zinc/62/94/83/526629483.db2.gz WRIKFYWHMOKIGT-MRXNPFEDSA-N 0 0 368.364 4.630 50 5 FJBARN O=c1cc(-c2cccc([N+](=O)[O-])c2)c2ccc(OCc3ccccc3)cc2o1 ZINC000000842816 568577834 /nfs/dbraw/zinc/57/78/34/568577834.db2.gz RZIVBVQKIXYYFZ-UHFFFAOYSA-N 0 0 373.364 4.947 50 5 FJBARN O=[N+]([O-])c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c(Cl)c1 ZINC000014307342 570524110 /nfs/dbraw/zinc/52/41/10/570524110.db2.gz JLSFYYRCNQRDJJ-UHFFFAOYSA-N 0 0 356.813 4.509 50 5 FJBARN COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1 ZINC000004867875 570552503 /nfs/dbraw/zinc/55/25/03/570552503.db2.gz GUCVNWGHYMUNLT-UHFFFAOYSA-N 0 0 372.764 4.769 50 5 FJBARN COc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000004892574 570555364 /nfs/dbraw/zinc/55/53/64/570555364.db2.gz ZJGQTYQEUGYMTE-XVNBXDOJSA-N 0 0 367.188 4.562 50 5 FJBARN O=C1C(Nc2ccccc2)=C[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000100638235 570586019 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CCn1c(SCc2cccc([N+](=O)[O-])c2C)nnc1-c1cccs1 ZINC000040122867 571081300 /nfs/dbraw/zinc/08/13/00/571081300.db2.gz NRMNUAPRWDICLX-UHFFFAOYSA-N 0 0 360.464 4.535 50 5 FJBARN O=[N+]([O-])c1ccc(N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c(Cl)c1 ZINC000084452242 571086221 /nfs/dbraw/zinc/08/62/21/571086221.db2.gz FVDKACGCBZSRFC-GOSISDBHSA-N 0 0 360.797 4.583 50 5 FJBARN Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000012784131 571099394 /nfs/dbraw/zinc/09/93/94/571099394.db2.gz SFSOCENDLZSKDX-UHFFFAOYSA-N 0 0 374.440 4.788 50 5 FJBARN O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000009356218 571106221 /nfs/dbraw/zinc/10/62/21/571106221.db2.gz GPNBGSRPKNXWDG-UHFFFAOYSA-N 0 0 364.405 4.702 50 5 FJBARN CN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013712627 571111378 /nfs/dbraw/zinc/11/13/78/571111378.db2.gz RWDBTBGVPGCVJG-NRFANRHFSA-N 0 0 356.385 4.608 50 5 FJBARN Cc1cc(Nc2ccc(C)c(C)c2)n2nc(-c3cccc([N+](=O)[O-])c3)cc2n1 ZINC000015830162 571130350 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O=C(Nc1ccccc1-c1nc2ccccc2o1)c1ccc([N+](=O)[O-])cc1 ZINC000004135288 219547207 /nfs/dbraw/zinc/54/72/07/219547207.db2.gz ZQAYTDKVUYPCPX-UHFFFAOYSA-N 0 0 359.341 4.655 50 5 FJBARN O=[N+]([O-])c1c2nonc2c(NC2CCCCC2)cc1Nc1ccccc1 ZINC000004754671 219604944 /nfs/dbraw/zinc/60/49/44/219604944.db2.gz RFTBHIAOALHLFJ-UHFFFAOYSA-N 0 0 353.382 4.619 50 5 FJBARN CN(Cc1ccccc1)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004833620 219611526 /nfs/dbraw/zinc/61/15/26/219611526.db2.gz HBKKJOIMPIHFCO-UHFFFAOYSA-N 0 0 362.385 4.659 50 5 FJBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(Cl)cn1 ZINC000004776831 219606556 /nfs/dbraw/zinc/60/65/56/219606556.db2.gz JPGULGSRZBCTOL-JXMROGBWSA-N 0 0 369.764 4.555 50 5 FJBARN CC(C)c1ccc(S(=O)(=O)Nc2cccc3c2cccc3[N+](=O)[O-])cc1 ZINC000004980349 219633466 /nfs/dbraw/zinc/63/34/66/219633466.db2.gz RKCKHGQYTUAAMK-UHFFFAOYSA-N 0 0 370.430 4.672 50 5 FJBARN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)c(Cl)c1 ZINC000005190513 219659982 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FJBARN Cc1cccc(NC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c1 ZINC000004668168 132387018 /nfs/dbraw/zinc/38/70/18/132387018.db2.gz IQABFYQSVIJXAI-HOTGVXAUSA-N 0 0 367.449 4.638 50 5 FJBARN CC1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004168586 132823029 /nfs/dbraw/zinc/82/30/29/132823029.db2.gz MQACROACSRTHLF-UHFFFAOYSA-N 0 0 369.440 4.533 50 5 FJBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000004755157 132824593 /nfs/dbraw/zinc/82/45/93/132824593.db2.gz JMKZNKFGBFUXTO-UHFFFAOYSA-N 0 0 373.840 4.737 50 5 FJBARN O=[N+]([O-])c1cccnc1N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000075094638 136150052 /nfs/dbraw/zinc/15/00/52/136150052.db2.gz IBTCVMFXCIXSIS-CQSZACIVSA-N 0 0 351.328 4.740 50 5 FJBARN O=C(/C=C\c1cccc(F)c1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000096462339 222121477 /nfs/dbraw/zinc/12/14/77/222121477.db2.gz TZWRDZCZBLWYIS-FLIBITNWSA-N 0 0 374.367 4.842 50 5 FJBARN O=C1C(Nc2ccccc2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000100296940 222240328 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FJBARN Cc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1[N+](=O)[O-] ZINC000024833078 568159745 /nfs/dbraw/zinc/15/97/45/568159745.db2.gz XFAPVKCAMNXYMY-UHFFFAOYSA-N 0 0 372.384 4.699 50 5 FJBARN O=[N+]([O-])c1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 ZINC000007890973 568263698 /nfs/dbraw/zinc/26/36/98/568263698.db2.gz SQVDUTGLMCNIBL-UHFFFAOYSA-N 0 0 366.160 4.531 50 5 FJBARN Cc1ccc2nc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)oc2c1 ZINC000000830432 568321357 /nfs/dbraw/zinc/32/13/57/568321357.db2.gz DUELGCFXFOVOEQ-UHFFFAOYSA-N 0 0 363.329 4.557 50 5 FJBARN CCOC(=O)[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)c1ccccc1 ZINC000000622130 570438880 /nfs/dbraw/zinc/43/88/80/570438880.db2.gz SYJRVVKWGCMHPO-OAQYLSRUSA-N 0 0 374.392 4.629 50 5 FJBARN CCc1cccc(C)c1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004813870 570447993 /nfs/dbraw/zinc/44/79/93/570447993.db2.gz UVIDJKBENIBQGS-UHFFFAOYSA-N 0 0 350.374 4.978 50 5 FJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CNc1ccccc1-c1ccccc1 ZINC000011618927 570484567 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CCNc1cc(Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])c2nonc21 ZINC000005025061 570576205 /nfs/dbraw/zinc/57/62/05/570576205.db2.gz JXJUVFOTLVDKCY-UHFFFAOYSA-N 0 0 368.180 4.613 50 5 FJBARN COc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 ZINC000005034532 570577793 /nfs/dbraw/zinc/57/77/93/570577793.db2.gz XCRDOGPAZXYJBG-UHFFFAOYSA-N 0 0 372.764 4.769 50 5 FJBARN Cc1sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000005094694 570583361 /nfs/dbraw/zinc/58/33/61/570583361.db2.gz JGGXGDZLERTUER-UHFFFAOYSA-N 0 0 373.821 4.932 50 5 FJBARN Oc1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc2ncccc2c1 ZINC000218320846 570611587 /nfs/dbraw/zinc/61/15/87/570611587.db2.gz LBSMJVXIBZOOPB-UHFFFAOYSA-N 0 0 352.353 4.778 50 5 FJBARN Cc1ccc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl ZINC000005171464 570628180 /nfs/dbraw/zinc/62/81/80/570628180.db2.gz WKAADRLDZIDJRO-UHFFFAOYSA-N 0 0 358.741 4.757 50 5 FJBARN O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(Cl)c1Cl ZINC000005194173 570631571 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CSc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1 ZINC000005694391 570816472 /nfs/dbraw/zinc/81/64/72/570816472.db2.gz PXVYXLGMYYHWCT-UHFFFAOYSA-N 0 0 371.462 4.559 50 5 FJBARN O=[N+]([O-])c1ccc(COCC2C3=CC=CC=C2CCCC3)c([N+](=O)[O-])c1 ZINC000045070458 570905287 /nfs/dbraw/zinc/90/52/87/570905287.db2.gz YELYFPXZXLMCEM-UHFFFAOYSA-N 0 0 356.378 4.632 50 5 FJBARN O=[N+]([O-])c1c(N[C@@H](Cc2ccccc2)c2ccccc2)nc2sccn21 ZINC000008338334 571041298 /nfs/dbraw/zinc/04/12/98/571041298.db2.gz HCABMPDTOHTZLO-INIZCTEOSA-N 0 0 364.430 4.700 50 5 FJBARN CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccccc1)c1cc([N+](=O)[O-])ccc1-2 ZINC000004533186 571044160 /nfs/dbraw/zinc/04/41/60/571044160.db2.gz HNMIUXWGTUMRML-HSZRJFAPSA-N 0 0 372.424 4.631 50 5 FJBARN Cc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2[N+](=O)[O-])c(C)c1 ZINC000001424027 571073474 /nfs/dbraw/zinc/07/34/74/571073474.db2.gz LDIXNSWKEVLJCK-UHFFFAOYSA-N 0 0 369.204 4.536 50 5 FJBARN Cc1c(CSc2nnc(-c3cccc(Cl)c3)o2)cccc1[N+](=O)[O-] ZINC000040127653 571081107 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O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000033040298 571115338 /nfs/dbraw/zinc/11/53/38/571115338.db2.gz DKIQENBGYJONIZ-OAHLLOKOSA-N 0 0 368.418 4.574 50 5 FJBARN CC(C)(C)[C@@H]1CCc2c(sc3nc4c5ccccc5cnn4c(=O)c23)C1 ZINC000001465800 571116148 /nfs/dbraw/zinc/11/61/48/571116148.db2.gz KFIGXGYCXUIKMJ-CYBMUJFWSA-N 0 0 363.486 4.608 50 5 FJBARN COc1ccc(OC)c2c1[C@H]1CCCC[C@H]1O[C@H]2c1ccccc1[N+](=O)[O-] ZINC000015024280 571124856 /nfs/dbraw/zinc/12/48/56/571124856.db2.gz ZIAKEACEGLRLJF-PXARDIRTSA-N 0 0 369.417 4.758 50 5 FJBARN COc1ccc(OC)c2c1[C@H]1CCCC[C@@H]1O[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000015024517 571124943 /nfs/dbraw/zinc/12/49/43/571124943.db2.gz MXJZASFYLXWVPX-QYWGDWMGSA-N 0 0 369.417 4.758 50 5 FJBARN O=[N+]([O-])c1ccc([C@@H]2[C@H]3C(c4ccccc4)=N[C@@H](c4ccccc4)N23)cc1 ZINC000042784427 571124938 /nfs/dbraw/zinc/12/49/38/571124938.db2.gz MMPJPLZUJANSCC-LMKQZBFKSA-N 0 0 355.397 4.522 50 5 FJBARN O=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001514085 571127604 /nfs/dbraw/zinc/12/76/04/571127604.db2.gz PILXLYYBQDOCLY-UHFFFAOYSA-N 0 0 368.201 4.764 50 5 FJBARN O=C1NC(=S)SC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000978891 571140997 /nfs/dbraw/zinc/14/09/97/571140997.db2.gz SIGWPJUKXAQMSQ-OQLLNIDSSA-N 0 0 372.427 4.503 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)c(C)c1 ZINC000000995702 571141309 /nfs/dbraw/zinc/14/13/09/571141309.db2.gz VJKIRMFCINOSQX-UHFFFAOYSA-N 0 0 367.430 4.896 50 5 FJBARN Cc1cc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc2c(C)c1 ZINC000000989610 571141611 /nfs/dbraw/zinc/14/16/11/571141611.db2.gz CQLCCDOCIPLHDJ-UHFFFAOYSA-N 0 0 361.810 4.727 50 5 FJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001112980 571146857 /nfs/dbraw/zinc/14/68/57/571146857.db2.gz VQTNTRSNXWULDX-XVNBXDOJSA-N 0 0 367.188 4.562 50 5 FJBARN O=C(OCc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1Cl ZINC000001130012 571147530 /nfs/dbraw/zinc/14/75/30/571147530.db2.gz ZAMYDBUDHLIHSV-UHFFFAOYSA-N 0 0 360.580 4.912 50 5 FJBARN 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4.667 50 5 FJBARN CCOc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000001185189 219386849 /nfs/dbraw/zinc/38/68/49/219386849.db2.gz UNQYKVLPULYQPK-UHFFFAOYSA-N 0 0 355.177 4.553 50 5 FJBARN COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000001194998 219387895 /nfs/dbraw/zinc/38/78/95/219387895.db2.gz QDEQHDXPWWHJLG-UHFFFAOYSA-N 0 0 374.702 4.528 50 5 FJBARN Cc1cccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)c1 ZINC000001204068 219388605 /nfs/dbraw/zinc/38/86/05/219388605.db2.gz IHJPKYMHZURFGV-UHFFFAOYSA-N 0 0 373.368 4.964 50 5 FJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001214437 219389319 /nfs/dbraw/zinc/38/93/19/219389319.db2.gz ASVQYANYVDPKQP-FPYGCLRLSA-N 0 0 370.714 4.919 50 5 FJBARN O=C(CSc1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000001213417 219390270 /nfs/dbraw/zinc/39/02/70/219390270.db2.gz MLDGBPBONASVJX-UHFFFAOYSA-N 0 0 357.218 4.632 50 5 FJBARN Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001228714 219391651 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CCCc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cs1 ZINC000004750584 219604760 /nfs/dbraw/zinc/60/47/60/219604760.db2.gz IGPKWQPHDYGPAR-UHFFFAOYSA-N 0 0 358.341 4.880 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)cc1 ZINC000016996519 209602164 /nfs/dbraw/zinc/60/21/64/209602164.db2.gz AIYTXKQRLOOTCX-UHFFFAOYSA-N 0 0 373.821 4.932 50 5 FJBARN CC(=O)c1ccc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)oc2C)cc1 ZINC000005033379 219642343 /nfs/dbraw/zinc/64/23/43/219642343.db2.gz ZBJPYMDZUUNZNK-UHFFFAOYSA-N 0 0 364.357 4.618 50 5 FJBARN CC(C)n1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1F ZINC000008389411 209512358 /nfs/dbraw/zinc/51/23/58/209512358.db2.gz BGALVIOBFNAXSH-UHFFFAOYSA-N 0 0 372.425 4.866 50 5 FJBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccs3)n2C2CC2)cc1 ZINC000007763495 219824535 /nfs/dbraw/zinc/82/45/35/219824535.db2.gz FQWUCAWWNQDFBE-UHFFFAOYSA-N 0 0 358.448 4.542 50 5 FJBARN CCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000006962175 209458316 /nfs/dbraw/zinc/45/83/16/209458316.db2.gz RFFATHPSYIGHDX-UHFFFAOYSA-N 0 0 353.403 4.533 50 5 FJBARN CCOC(=O)c1cnc2c(CC)cccc2c1Nc1cccc([N+](=O)[O-])c1 ZINC000000955148 209384298 /nfs/dbraw/zinc/38/42/98/209384298.db2.gz ZTAUWCXPVPAAID-UHFFFAOYSA-N 0 0 365.389 4.626 50 5 FJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc2ccccc2c1 ZINC000013118645 220059070 /nfs/dbraw/zinc/05/90/70/220059070.db2.gz SCKYLISPOXJRGR-UHFFFAOYSA-N 0 0 363.398 4.599 50 5 aggregator FJBARN O=[N+]([O-])c1cc(F)ccc1NC(=S)Nc1cccc(Cl)c1Cl ZINC000013840547 220096575 /nfs/dbraw/zinc/09/65/75/220096575.db2.gz QKBZVUVNAPNRDC-UHFFFAOYSA-N 0 0 360.197 4.850 50 5 FJBARN Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1[N+](=O)[O-] ZINC000014861843 220134381 /nfs/dbraw/zinc/13/43/81/220134381.db2.gz FNZAPTXSLJPRIB-UHFFFAOYSA-N 0 0 372.384 4.699 50 5 FJBARN C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000003897976 206799766 /nfs/dbraw/zinc/79/97/66/206799766.db2.gz ARESELQLAAAABW-NZWMYCLXSA-N 0 0 362.857 4.583 50 5 FJBARN Cc1ccc(-c2csc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000000671452 206822417 /nfs/dbraw/zinc/82/24/17/206822417.db2.gz JBUUOCLWGJKCSG-UHFFFAOYSA-N 0 0 353.403 4.587 50 5 FJBARN O=C(Nc1cc([N+](=O)[O-])ccc1F)C(c1ccccc1)c1ccccc1 ZINC000000668142 206822792 /nfs/dbraw/zinc/82/27/92/206822792.db2.gz QZONTYMFLSRFHT-UHFFFAOYSA-N 0 0 350.349 4.505 50 5 FJBARN Cc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br ZINC000000674491 206823940 /nfs/dbraw/zinc/82/39/40/206823940.db2.gz LCLKRGKFMQQGGM-UHFFFAOYSA-N 0 0 369.602 4.571 50 5 FJBARN O=[N+]([O-])c1ccc(CSc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000000853642 206840475 /nfs/dbraw/zinc/84/04/75/206840475.db2.gz MKGYCOHSKBRAHV-UHFFFAOYSA-N 0 0 357.460 4.771 50 5 FJBARN O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(OCc2ccccc2)c1 ZINC000000877406 206842467 /nfs/dbraw/zinc/84/24/67/206842467.db2.gz UVHIPRHWNJPWQP-UHFFFAOYSA-N 0 0 366.348 4.565 50 5 FJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000001021573 206854561 /nfs/dbraw/zinc/85/45/61/206854561.db2.gz MJDDNQAIIKMTGR-ROUUACIJSA-N 0 0 352.434 4.943 50 5 FJBARN COc1ccc(OCCn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000001452073 206883972 /nfs/dbraw/zinc/88/39/72/206883972.db2.gz YYSLSHOHRJDJKJ-UHFFFAOYSA-N 0 0 369.424 4.825 50 5 FJBARN O=[N+]([O-])c1cc(-c2ncnn2-c2ccccc2C(F)(F)F)ccc1Cl ZINC000002501421 206918567 /nfs/dbraw/zinc/91/85/67/206918567.db2.gz QUEWZDWIFXNIAN-UHFFFAOYSA-N 0 0 368.702 4.515 50 5 FJBARN O=C(Nc1nc2c(ccc3ccccc23)s1)c1ccc([N+](=O)[O-])s1 ZINC000004069875 207000317 /nfs/dbraw/zinc/00/03/17/207000317.db2.gz BIIVTHDQDQGCIR-UHFFFAOYSA-N 0 0 355.400 4.672 50 5 FJBARN CN1c2ccc(F)cc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1S2 ZINC000004420204 207019353 /nfs/dbraw/zinc/01/93/53/207019353.db2.gz NXFYIDMUELEGMF-IBGZPJMESA-N 0 0 356.422 4.977 50 5 FJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(OCc2ccccc2)c1 ZINC000004544117 207026231 /nfs/dbraw/zinc/02/62/31/207026231.db2.gz ONVMEIUYFSCOIW-UHFFFAOYSA-N 0 0 362.385 4.735 50 5 FJBARN O=[N+]([O-])/C(=C/Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 ZINC000004539682 207026419 /nfs/dbraw/zinc/02/64/19/207026419.db2.gz LDSSHVUOXCCNJD-UKTHLTGXSA-N 0 0 359.388 4.572 50 5 FJBARN Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-] ZINC000004549152 207027507 /nfs/dbraw/zinc/02/75/07/207027507.db2.gz SFQDWRKSIDYQKA-UHFFFAOYSA-N 0 0 360.413 4.746 50 5 FJBARN CCOc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000004628796 207034733 /nfs/dbraw/zinc/03/47/33/207034733.db2.gz BTTBFLLDTNRNGQ-UHFFFAOYSA-N 0 0 355.177 4.553 50 5 FJBARN O=C(c1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000004702016 207039925 /nfs/dbraw/zinc/03/99/25/207039925.db2.gz DBWGSGRAHZQPGB-UHFFFAOYSA-N 0 0 365.216 4.733 50 5 FJBARN Cc1cc(O[C@H](C)C(=O)c2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000004747441 207044882 /nfs/dbraw/zinc/04/48/82/207044882.db2.gz ZRCGINWYEIPPNE-OAHLLOKOSA-N 0 0 358.393 4.905 50 5 FJBARN COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000004718792 207041746 /nfs/dbraw/zinc/04/17/46/207041746.db2.gz NJBGEZRKYDVHOG-UHFFFAOYSA-N 0 0 362.341 4.755 50 5 FJBARN Cc1ccc(NC(=O)OCCOc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000004799786 207049853 /nfs/dbraw/zinc/04/98/53/207049853.db2.gz NWHQAELLOJPMKW-UHFFFAOYSA-N 0 0 366.373 4.684 50 5 FJBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(COc2ccccc2)o1 ZINC000005032714 207073175 /nfs/dbraw/zinc/07/31/75/207073175.db2.gz DVNVRNUVOFPVQR-UHFFFAOYSA-N 0 0 372.764 4.673 50 5 FJBARN Cc1nn(-c2ccc(Br)cc2)c(C)c1-c1cccc([N+](=O)[O-])c1 ZINC000005034032 207074022 /nfs/dbraw/zinc/07/40/22/207074022.db2.gz VUXMPHKTUNYTIK-UHFFFAOYSA-N 0 0 372.222 4.827 50 5 FJBARN O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(Cl)c1Cl ZINC000005194163 207086115 /nfs/dbraw/zinc/08/61/15/207086115.db2.gz DRZICKXAWHTVOJ-HNNXBMFYSA-N 0 0 369.229 4.680 50 5 FJBARN O=C(Nc1cccc(Cl)c1)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 ZINC000005102579 207080485 /nfs/dbraw/zinc/08/04/85/207080485.db2.gz CGBVTHRAIUTSES-UHFFFAOYSA-N 0 0 371.780 4.706 50 5 FJBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000005205340 207086915 /nfs/dbraw/zinc/08/69/15/207086915.db2.gz NNHWJSBFRIXOEX-UHFFFAOYSA-N 0 0 372.340 4.780 50 5 FJBARN Cc1cccc2c(=O)c3c(O)cc(OCc4ccc(F)cc4)cc3oc12 ZINC000005324867 207093569 /nfs/dbraw/zinc/09/35/69/207093569.db2.gz DISRSZQNWBPYTG-UHFFFAOYSA-N 0 0 350.345 4.678 50 5 FJBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000006409634 207139709 /nfs/dbraw/zinc/13/97/09/207139709.db2.gz KYUPAQPDTNATGZ-CMBGOWRLSA-N 0 0 369.446 4.551 50 5 FJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccco3)no2)ccc1NCc1ccccc1 ZINC000008586899 207238476 /nfs/dbraw/zinc/23/84/76/207238476.db2.gz DXRDFGXWVUFFNE-UHFFFAOYSA-N 0 0 362.345 4.517 50 5 FJBARN Cc1noc(/C=C/c2ccc(OCc3ccccc3F)cc2)c1[N+](=O)[O-] ZINC000009295462 207264111 /nfs/dbraw/zinc/26/41/11/207264111.db2.gz FPKNRXYDKXZCPE-DHZHZOJOSA-N 0 0 354.337 4.780 50 5 FJBARN COc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)c1 ZINC000009087520 207257335 /nfs/dbraw/zinc/25/73/35/207257335.db2.gz HKRNSYGZMDCKGV-UHFFFAOYSA-N 0 0 372.384 4.957 50 5 FJBARN CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009479470 207271914 /nfs/dbraw/zinc/27/19/14/207271914.db2.gz HAIYDIQPZULBIP-UHFFFAOYSA-N 0 0 368.311 4.655 50 5 FJBARN Cc1ccc(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000011914726 207328911 /nfs/dbraw/zinc/32/89/11/207328911.db2.gz YSGHODAOKJRSIQ-UHFFFAOYSA-N 0 0 352.415 4.812 50 5 FJBARN O=[N+]([O-])c1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1 ZINC000031840453 208020902 /nfs/dbraw/zinc/02/09/02/208020902.db2.gz XXWLEMOWWHDFGG-UHFFFAOYSA-N 0 0 370.415 4.547 50 5 FJBARN Cc1cccc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000036347306 208155455 /nfs/dbraw/zinc/15/54/55/208155455.db2.gz USRTVJPVIDMPLW-QFIPXVFZSA-N 0 0 361.445 4.700 50 5 FJBARN C[C@H](c1ccco1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 ZINC000038141346 208198835 /nfs/dbraw/zinc/19/88/35/208198835.db2.gz FGXGVANOPWXBHB-GFCCVEGCSA-N 0 0 371.780 4.644 50 5 FJBARN COc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000039360898 208211532 /nfs/dbraw/zinc/21/15/32/208211532.db2.gz SMVFIBMBEQUAEE-LUAWRHEFSA-N 0 0 366.373 4.649 50 5 FJBARN CCCCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-] ZINC000020897655 220344208 /nfs/dbraw/zinc/34/42/08/220344208.db2.gz LKSKDEASMLHJNG-UHFFFAOYSA-N 0 0 352.394 4.832 50 5 FJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccco3)no2)ccc1NC1CCCCC1 ZINC000020898103 220344689 /nfs/dbraw/zinc/34/46/89/220344689.db2.gz QLBZUJLBUMHXRB-UHFFFAOYSA-N 0 0 354.366 4.649 50 5 FJBARN COc1ccc2cc(CNc3cccc([N+](=O)[O-])c3C)c(Cl)nc2c1 ZINC000022474436 220387476 /nfs/dbraw/zinc/38/74/76/220387476.db2.gz CCCQJJPDXQNEKS-UHFFFAOYSA-N 0 0 357.797 4.726 50 5 FJBARN O=[N+]([O-])c1cc(CSCc2ccc(F)cc2Cl)c2c(c1)COCO2 ZINC000032794084 220681423 /nfs/dbraw/zinc/68/14/23/220681423.db2.gz SLXOVKSODYYNSO-UHFFFAOYSA-N 0 0 369.801 4.687 50 5 FJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]1c1ccsc1 ZINC000058139882 221099420 /nfs/dbraw/zinc/09/94/20/221099420.db2.gz QNMPXFRJYYJNBN-CQSZACIVSA-N 0 0 351.815 4.679 50 5 FJBARN Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(c1cccc(F)c1)CO2 ZINC000002122249 132253354 /nfs/dbraw/zinc/25/33/54/132253354.db2.gz PWLKFGWNSLHDKW-UHFFFAOYSA-N 0 0 361.372 4.750 50 5 FJBARN Cc1ccc(C)c(N2COc3ccc4c5ccccc5c(=O)oc4c3C2)c1 ZINC000002124954 132253406 /nfs/dbraw/zinc/25/34/06/132253406.db2.gz CJGCOEMSIMXTIG-UHFFFAOYSA-N 0 0 357.409 4.920 50 5 FJBARN Cc1cc(C(=O)Nc2cccc(Cl)c2N2CCCCC2)ccc1[N+](=O)[O-] ZINC000001065189 132379810 /nfs/dbraw/zinc/37/98/10/132379810.db2.gz AFRSPUGULWVQAO-UHFFFAOYSA-N 0 0 373.840 4.799 50 5 FJBARN CC(C)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000001074598 132379989 /nfs/dbraw/zinc/37/99/89/132379989.db2.gz RAIKTBUGPJETCB-UHFFFAOYSA-N 0 0 360.369 4.672 50 5 FJBARN O=C1C(Nc2ccccc2)=C[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000100518978 222247253 /nfs/dbraw/zinc/24/72/53/222247253.db2.gz HKPGEBQMGUIXMA-OAQYLSRUSA-N 0 0 371.396 4.679 50 5 FJBARN O=[N+]([O-])c1ccc(OCCCCCCOc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001663830 263144401 /nfs/dbraw/zinc/14/44/01/263144401.db2.gz WRMYGZIKCXNMQO-UHFFFAOYSA-N 0 0 360.366 4.521 50 5 FJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1NC1CCCC1 ZINC000008587021 263356768 /nfs/dbraw/zinc/35/67/68/263356768.db2.gz IQSJMPUKABPLLL-UHFFFAOYSA-N 0 0 350.378 4.666 50 5 FJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1NCc1ccco1 ZINC000008586987 263356869 /nfs/dbraw/zinc/35/68/69/263356869.db2.gz AVBRONMEZZCAHW-UHFFFAOYSA-N 0 0 362.345 4.517 50 5 FJBARN Cc1noc(C[C@H](CC(=O)c2ccc(F)cc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872766 526629199 /nfs/dbraw/zinc/62/91/99/526629199.db2.gz WRIKFYWHMOKIGT-INIZCTEOSA-N 0 0 368.364 4.630 50 5 FJBARN CC(C)(C)c1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2[nH]1 ZINC000024758019 568079194 /nfs/dbraw/zinc/07/91/94/568079194.db2.gz DNPSPDMFKJHKFF-UHFFFAOYSA-N 0 0 372.812 4.674 50 5 FJBARN COc1ccc2[nH]c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2c1 ZINC000000712843 568119880 /nfs/dbraw/zinc/11/98/80/568119880.db2.gz CSPMYLKWPRIKHY-UHFFFAOYSA-N 0 0 369.324 4.650 50 5 FJBARN CC1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000004998868 570573188 /nfs/dbraw/zinc/57/31/88/570573188.db2.gz KCVUMSBMRWMLKH-UHFFFAOYSA-N 0 0 373.840 4.737 50 5 FJBARN CC(=O)c1cccc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)oc2C)c1 ZINC000005033331 570577066 /nfs/dbraw/zinc/57/70/66/570577066.db2.gz UJVAEAGESLGRLR-UHFFFAOYSA-N 0 0 364.357 4.618 50 5 FJBARN Cc1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000005093825 570583358 /nfs/dbraw/zinc/58/33/58/570583358.db2.gz WAGWRFDIKWGYBR-UHFFFAOYSA-N 0 0 362.385 4.735 50 5 FJBARN COc1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1Cl ZINC000005197802 570631943 /nfs/dbraw/zinc/63/19/43/570631943.db2.gz PKHHXFHVXLNGCD-UHFFFAOYSA-N 0 0 372.764 4.769 50 5 FJBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2nc1Cl ZINC000005446957 570657267 /nfs/dbraw/zinc/65/72/67/570657267.db2.gz LTENBMMABCCJBT-UHFFFAOYSA-N 0 0 362.172 4.702 50 5 FJBARN 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