smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1 ZINC000000602716 193858418 /nfs/dbraw/zinc/85/84/18/193858418.db2.gz HTGGAYLWTDOFDK-PKNBQFBNSA-N 0 0 453.564 4.573 50 5 in-vivo JJBARN Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(C)c1 ZINC000000675800 193891680 /nfs/dbraw/zinc/89/16/80/193891680.db2.gz AWCGPVOPYYFRBB-UHFFFAOYSA-N 0 0 453.520 4.882 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940809 193987346 /nfs/dbraw/zinc/98/73/46/193987346.db2.gz AAUURVBRHHBKGE-OAQYLSRUSA-N 0 0 487.907 4.829 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000000990439 193998198 /nfs/dbraw/zinc/99/81/98/193998198.db2.gz YZEBSWMPBSGRPO-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN O=C1c2ccccc2C(=O)N1CCCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21 ZINC000000978706 193996097 /nfs/dbraw/zinc/99/60/97/193996097.db2.gz YRTWMHPOUNHBOU-UHFFFAOYSA-N 0 0 450.454 4.937 50 5 JJBARN CCSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] ZINC000001025737 194004822 /nfs/dbraw/zinc/00/48/22/194004822.db2.gz VCVFJQQMIMNPBY-HNNXBMFYSA-N 0 0 463.581 4.522 50 5 JJBARN O=C(NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccccc1F ZINC000001074397 194017472 /nfs/dbraw/zinc/01/74/72/194017472.db2.gz FEKFNUSFLLSABG-UHFFFAOYSA-N 0 0 463.494 4.537 50 5 JJBARN Cc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000001058904 194011880 /nfs/dbraw/zinc/01/18/80/194011880.db2.gz UGHRRQWNATUJRL-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN Cc1cccc(C)c1NC(=O)Cn1cc(-c2ccc([N+](=O)[O-])cc2)nc1SCC(=O)NC(C)(C)C ZINC000001077909 194018967 /nfs/dbraw/zinc/01/89/67/194018967.db2.gz LQKUHXJXLJDQDE-UHFFFAOYSA-N 0 0 495.605 4.721 50 5 JJBARN O=C(CCSc1ccc([N+](=O)[O-])cc1)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 ZINC000001124824 194035645 /nfs/dbraw/zinc/03/56/45/194035645.db2.gz JIAGPXXVOBWDAZ-UHFFFAOYSA-N 0 0 471.556 4.794 50 5 JJBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)[C@@H]1CC(c2ccccc2O)=NO1 ZINC000001126398 194036387 /nfs/dbraw/zinc/03/63/87/194036387.db2.gz DBDBVUNAUKRKJA-NRFANRHFSA-N 0 0 453.838 4.878 50 5 JJBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)[C@H]1CC(c2ccccc2O)=NO1 ZINC000001126396 194036398 /nfs/dbraw/zinc/03/63/98/194036398.db2.gz DBDBVUNAUKRKJA-OAQYLSRUSA-N 0 0 453.838 4.878 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001135852 194041823 /nfs/dbraw/zinc/04/18/23/194041823.db2.gz IJNZDVZFNFSPEP-UHFFFAOYSA-N 0 0 450.394 4.699 50 5 JJBARN C[C@H](OC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1cccc(Cl)c1 ZINC000001137786 194043125 /nfs/dbraw/zinc/04/31/25/194043125.db2.gz IPXZINVIOKVWTO-AWEZNQCLSA-N 0 0 452.850 4.929 50 5 JJBARN COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1ccccc1Cl ZINC000001141198 194044965 /nfs/dbraw/zinc/04/49/65/194044965.db2.gz CQCXSFVLDOLHMM-UHFFFAOYSA-N 0 0 455.854 4.527 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001172264 194060803 /nfs/dbraw/zinc/06/08/03/194060803.db2.gz WERJXMMNVSOPIX-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1[N+](=O)[O-] ZINC000001173136 194061260 /nfs/dbraw/zinc/06/12/60/194061260.db2.gz BMCRORINFMTHJL-UHFFFAOYSA-N 0 0 497.301 4.958 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1Cl ZINC000001177410 194062261 /nfs/dbraw/zinc/06/22/61/194062261.db2.gz TUSCAXBYIHOMMG-UHFFFAOYSA-N 0 0 494.356 4.941 50 5 JJBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)N(C(C)=O)c1ccccc1-2 ZINC000001184933 194064074 /nfs/dbraw/zinc/06/40/74/194064074.db2.gz FGHIXTCQUPZQLL-QFIPXVFZSA-N 0 0 475.486 4.873 50 5 JJBARN O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232917 194077282 /nfs/dbraw/zinc/07/72/82/194077282.db2.gz CHEZIWQXQDQNMU-CQSZACIVSA-N 0 0 468.518 4.862 50 5 JJBARN COc1cc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000001218996 194073339 /nfs/dbraw/zinc/07/33/39/194073339.db2.gz APMJNZBSKWKRDS-OAQYLSRUSA-N 0 0 461.474 4.612 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000001294509 194081769 /nfs/dbraw/zinc/08/17/69/194081769.db2.gz HBUZQWRNNGDBEB-IBGZPJMESA-N 0 0 481.258 4.802 50 5 JJBARN CC(C)CCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001313518 194083589 /nfs/dbraw/zinc/08/35/89/194083589.db2.gz YVFVIRJKCGCCSK-UHFFFAOYSA-N 0 0 453.886 4.920 50 5 JJBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(I)c1 ZINC000001421510 194117975 /nfs/dbraw/zinc/11/79/75/194117975.db2.gz MLPVQDPTCHHFSY-UHFFFAOYSA-N 0 0 486.221 4.792 50 5 JJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000001893745 194153080 /nfs/dbraw/zinc/15/30/80/194153080.db2.gz ZRLVTRXRBHPGMY-UHFFFAOYSA-N 0 0 486.575 4.535 50 5 JJBARN CCOC(=O)C1C(=Nc2cccc([N+](=O)[O-])c2)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001905807 194154537 /nfs/dbraw/zinc/15/45/37/194154537.db2.gz YVCDCXUEPGGYPN-FGZHOGPDSA-N 0 0 495.488 4.655 50 5 JJBARN Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1 ZINC000002969643 194187191 /nfs/dbraw/zinc/18/71/91/194187191.db2.gz IMTWETYZYFHSJM-UHFFFAOYSA-N 0 0 459.535 4.603 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-] ZINC000002983774 194195011 /nfs/dbraw/zinc/19/50/11/194195011.db2.gz GHEGSTCXLUTQBT-UHFFFAOYSA-N 0 0 462.940 4.897 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1[N+](=O)[O-] ZINC000002979281 194192651 /nfs/dbraw/zinc/19/26/51/194192651.db2.gz YYDMTXCNKFHWRD-UHFFFAOYSA-N 0 0 475.482 4.504 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000003006500 194201455 /nfs/dbraw/zinc/20/14/55/194201455.db2.gz BMRIKHGZCUDOMA-QHCPKHFHSA-N 0 0 480.492 4.878 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(F)cc1)CC2 ZINC000003005826 194200622 /nfs/dbraw/zinc/20/06/22/194200622.db2.gz NJIWXMCIVZQFEL-QFIPXVFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1F)CC2 ZINC000003005820 194200689 /nfs/dbraw/zinc/20/06/89/194200689.db2.gz CUNHBWSMDRYUCF-QFIPXVFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)[C@@H](C)Oc1ccccc1)CC2 ZINC000003006346 194200801 /nfs/dbraw/zinc/20/08/01/194200801.db2.gz DIPYFEWUTOKCHZ-KOSHJBKYSA-N 0 0 492.528 4.584 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(I)cc1 ZINC000003162282 194232777 /nfs/dbraw/zinc/23/27/77/194232777.db2.gz QHGRDGNTQJLIIT-UHFFFAOYSA-N 0 0 454.098 4.919 50 5 JJBARN CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003170120 194233721 /nfs/dbraw/zinc/23/37/21/194233721.db2.gz VQEYYENZWRPZLK-UHFFFAOYSA-N 0 0 479.876 4.547 50 5 JJBARN Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1 ZINC000003228827 194245081 /nfs/dbraw/zinc/24/50/81/194245081.db2.gz HLSSKIYQVNCPCR-UHFFFAOYSA-N 0 0 480.937 4.930 50 5 JJBARN Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000003231134 194246111 /nfs/dbraw/zinc/24/61/11/194246111.db2.gz HDQHVMYXKWNHLH-QGZVFWFLSA-N 0 0 465.531 4.604 50 5 JJBARN Cc1cccc(-n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3C)nc3ccccc3c2=O)c1C ZINC000003249312 194251504 /nfs/dbraw/zinc/25/15/04/194251504.db2.gz TVXXIKJGJKGOMT-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)/C(=C/c1ccc(F)cc1)c1cccs1 ZINC000003256821 194253693 /nfs/dbraw/zinc/25/36/93/194253693.db2.gz KLRFGKMFZPANTC-CRRKTRLDSA-N 0 0 470.478 4.915 50 5 JJBARN CCOC(=O)c1c(C=O)oc2c1c(Br)c(OC(=O)c1ccccc1[N+](=O)[O-])cc2C ZINC000003268310 194257463 /nfs/dbraw/zinc/25/74/63/194257463.db2.gz SJAKKJLAFOVIRT-UHFFFAOYSA-N 0 0 476.235 4.620 50 5 JJBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000003308123 194275567 /nfs/dbraw/zinc/27/55/67/194275567.db2.gz UHNUNGITDZRJNE-FYWRMAATSA-N 0 0 454.486 4.786 50 5 JJBARN COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003295917 194270412 /nfs/dbraw/zinc/27/04/12/194270412.db2.gz MWPYMLMANNHKJR-UHFFFAOYSA-N 0 0 453.834 4.623 50 5 JJBARN CCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003404306 194313376 /nfs/dbraw/zinc/31/33/76/194313376.db2.gz YSSNSBHNGKXRLC-FQEVSTJZSA-N 0 0 458.971 4.826 50 5 JJBARN COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000003446769 194327452 /nfs/dbraw/zinc/32/74/52/194327452.db2.gz FTYGOTUTIINSQW-UHFFFAOYSA-N 0 0 496.932 4.687 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000003460435 194330579 /nfs/dbraw/zinc/33/05/79/194330579.db2.gz ZDZNWRUBYPXKLS-UHFFFAOYSA-N 0 0 477.904 4.971 50 5 JJBARN COc1cc(C(=O)OCC(=O)NC2CCCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003455468 194329838 /nfs/dbraw/zinc/32/98/38/194329838.db2.gz NUAXYFGDKPZPDV-UHFFFAOYSA-N 0 0 462.886 4.655 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003529830 194335473 /nfs/dbraw/zinc/33/54/73/194335473.db2.gz ZHRYPXCHXLLXQE-UHFFFAOYSA-N 0 0 453.251 4.715 50 5 JJBARN Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c([N+](=O)[O-])c3)c(F)c2F)cc1[N+](=O)[O-] ZINC000003878199 194366106 /nfs/dbraw/zinc/36/61/06/194366106.db2.gz LEMSWPKHKMDOGI-UHFFFAOYSA-N 0 0 454.292 4.808 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)ccc1Cl ZINC000004276703 194386822 /nfs/dbraw/zinc/38/68/22/194386822.db2.gz ZJTMRWPMAKTXOD-UHFFFAOYSA-N 0 0 464.858 4.512 50 5 JJBARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000009128267 194556121 /nfs/dbraw/zinc/55/61/21/194556121.db2.gz CPGIYOONHFXKFA-INIZCTEOSA-N 0 0 460.519 4.665 50 5 JJBARN Cn1cnnc1Sc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1[N+](=O)[O-] ZINC000009130922 194561466 /nfs/dbraw/zinc/56/14/66/194561466.db2.gz FUCRCAMSMQQHRH-OAQYLSRUSA-N 0 0 458.503 4.646 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1cccs1)c1ccccc1 ZINC000009138764 194563718 /nfs/dbraw/zinc/56/37/18/194563718.db2.gz XJLAJCDWUURSEB-KRWDZBQOSA-N 0 0 461.293 4.956 50 5 JJBARN CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1 ZINC000009304880 194676484 /nfs/dbraw/zinc/67/64/84/194676484.db2.gz LTXFQJKSNAPNHE-OAHLLOKOSA-N 0 0 455.540 4.639 50 5 JJBARN COCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000009310215 194683030 /nfs/dbraw/zinc/68/30/30/194683030.db2.gz JLKVWBKMTDAGCP-UHFFFAOYSA-N 0 0 454.317 4.627 50 5 JJBARN Cn1c(CSc2nc3ccccc3s2)nnc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009315716 194687472 /nfs/dbraw/zinc/68/74/72/194687472.db2.gz BEMKFGJRWYWDLJ-UHFFFAOYSA-N 0 0 497.587 4.968 50 5 JJBARN CC[C@@H]1CCc2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])c5cnccc54)CC3)cc2C1 ZINC000009339426 194700558 /nfs/dbraw/zinc/70/05/58/194700558.db2.gz GQAGPWZNVXYGBI-MRXNPFEDSA-N 0 0 450.564 4.682 50 5 JJBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)C[C@@H]1c1ccccc1 ZINC000009420246 194764584 /nfs/dbraw/zinc/76/45/84/194764584.db2.gz HCOMUMJIHYSWFU-HSZRJFAPSA-N 0 0 452.470 4.801 50 5 JJBARN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000009715164 194912960 /nfs/dbraw/zinc/91/29/60/194912960.db2.gz XZHXYSORJWFLEW-UHFFFAOYSA-N 0 0 495.992 4.979 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 ZINC000009722879 194918670 /nfs/dbraw/zinc/91/86/70/194918670.db2.gz ZDNUBTMKRGAUCY-MRXNPFEDSA-N 0 0 490.541 4.653 50 5 JJBARN COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000012624446 195058826 /nfs/dbraw/zinc/05/88/26/195058826.db2.gz WWIQFQGUZADQQL-CPNJWEJPSA-N 0 0 466.877 4.979 50 5 JJBARN COc1c(Br)cc(F)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012645603 195074236 /nfs/dbraw/zinc/07/42/36/195074236.db2.gz JXXSYCNGVJZENO-UHFFFAOYSA-N 0 0 455.283 4.704 50 5 JJBARN COc1ccc(NC(=O)c2nnc(COc3ccc([N+](=O)[O-])cc3-c3ccc(OC)cc3)s2)cc1 ZINC000012727376 195097966 /nfs/dbraw/zinc/09/79/66/195097966.db2.gz MFRODOCVSGTGFS-UHFFFAOYSA-N 0 0 492.513 4.962 50 5 JJBARN COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])cc1OC(F)F ZINC000012751963 195106324 /nfs/dbraw/zinc/10/63/24/195106324.db2.gz HXESUDVXBWEVRK-LBPRGKRZSA-N 0 0 463.462 4.834 50 5 JJBARN CCOc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000012844673 195151702 /nfs/dbraw/zinc/15/17/02/195151702.db2.gz PAOFZIKGHHZZGF-UHFFFAOYSA-N 0 0 468.413 4.793 50 5 JJBARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012886387 195170529 /nfs/dbraw/zinc/17/05/29/195170529.db2.gz KTTRRJIWIFGLLU-LBPRGKRZSA-N 0 0 471.832 4.849 50 5 JJBARN CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020678727 195203121 /nfs/dbraw/zinc/20/31/21/195203121.db2.gz BWENYZQJCSTVIT-UHFFFAOYSA-N 0 0 494.997 4.809 50 5 JJBARN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(F)cc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662739 195196300 /nfs/dbraw/zinc/19/63/00/195196300.db2.gz RLIVYTLUMOSUKI-RWTNITNYSA-N 0 0 466.490 4.852 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3cccc(F)c3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662691 195196460 /nfs/dbraw/zinc/19/64/60/195196460.db2.gz QAZAQTYJSGPEDY-MGSPXPDISA-N 0 0 482.489 4.634 50 5 JJBARN CCOC(=O)C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020665053 195198095 /nfs/dbraw/zinc/19/80/95/195198095.db2.gz LSDZSWMKHCMXRE-UHFFFAOYSA-N 0 0 494.997 4.809 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@H]1c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000021092752 195275050 /nfs/dbraw/zinc/27/50/50/195275050.db2.gz PLXMDERAVCPZOK-NRFANRHFSA-N 0 0 470.894 4.801 50 5 JJBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000021092613 195275120 /nfs/dbraw/zinc/27/51/20/195275120.db2.gz WDLUKNYHIJJXAM-QHCPKHFHSA-N 0 0 464.865 4.740 50 5 JJBARN COc1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1Cl ZINC000021112604 195277747 /nfs/dbraw/zinc/27/77/47/195277747.db2.gz KLYQDNKIXPKLAX-SOFGYWHQSA-N 0 0 463.899 4.833 50 5 JJBARN CCCCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N[C@@H](C)c3ccccn3)c([N+](=O)[O-])c2)C1 ZINC000060276871 195415412 /nfs/dbraw/zinc/41/54/12/195415412.db2.gz LBOPRVFEYOMGKB-PZJWPPBQSA-N 0 0 481.597 4.712 50 5 JJBARN CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000096114351 129963244 /nfs/dbraw/zinc/96/32/44/129963244.db2.gz CVJVNVQFWKZZCK-UHFFFAOYSA-N 0 0 454.442 4.854 50 5 biogenic JJBARN O=C(c1cccc(F)c1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096278094 130019326 /nfs/dbraw/zinc/01/93/26/130019326.db2.gz RCIJMDCRJUGPFH-UHFFFAOYSA-N 0 0 460.465 4.712 50 5 JJBARN O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)c1cccc(C(F)(F)F)c1 ZINC000096280181 130025227 /nfs/dbraw/zinc/02/52/27/130025227.db2.gz XRMDGDKJLIRZAQ-UHFFFAOYSA-N 0 0 468.438 4.692 50 5 JJBARN Cc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)CCc2ccccc2)cc1 ZINC000096292221 130044512 /nfs/dbraw/zinc/04/45/12/130044512.db2.gz ZAYRVUMTYIBGDH-UHFFFAOYSA-N 0 0 456.502 4.881 50 5 JJBARN Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c2nc3ccccc3n21 ZINC000096295624 130051164 /nfs/dbraw/zinc/05/11/64/130051164.db2.gz KARHHDAFPWUWSW-UHFFFAOYSA-N 0 0 459.575 4.642 50 5 JJBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCNc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000102783429 130300227 /nfs/dbraw/zinc/30/02/27/130300227.db2.gz STUXHTBYXUWEOG-OYRHEFFESA-N 0 0 458.518 4.952 50 5 JJBARN CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000033076984 519483587 /nfs/dbraw/zinc/48/35/87/519483587.db2.gz RQYDBWPNFAZITG-UHFFFAOYSA-N 0 0 480.590 4.925 50 5 JJBARN CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000013946228 519592887 /nfs/dbraw/zinc/59/28/87/519592887.db2.gz MIRWHZXLEPADKW-DHZHZOJOSA-N 0 0 494.935 4.829 50 5 JJBARN CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000012383068 519840510 /nfs/dbraw/zinc/84/05/10/519840510.db2.gz QYDIRQGMYHTACL-UHFFFAOYSA-N 0 0 458.367 4.536 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(C(F)(F)F)nc2N1 ZINC000020134484 520804013 /nfs/dbraw/zinc/80/40/13/520804013.db2.gz XRWYKAPWAVZOCI-INIZCTEOSA-N 0 0 478.818 4.786 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000015911777 520811423 /nfs/dbraw/zinc/81/14/23/520811423.db2.gz QLUKHHYIHQKVCK-MRXNPFEDSA-N 0 0 454.792 4.534 50 5 JJBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000016399495 521124433 /nfs/dbraw/zinc/12/44/33/521124433.db2.gz SDGGTTSTAUCBLF-UHFFFAOYSA-N 0 0 482.924 4.819 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002762231 521386559 /nfs/dbraw/zinc/38/65/59/521386559.db2.gz UMKOPHWMAHLTTO-UHFFFAOYSA-N 0 0 473.551 4.765 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002761027 521387099 /nfs/dbraw/zinc/38/70/99/521387099.db2.gz UWDUTMMAJANVFM-UHFFFAOYSA-N 0 0 497.529 4.963 50 5 JJBARN COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000012285163 521776147 /nfs/dbraw/zinc/77/61/47/521776147.db2.gz SLRHQKLYGUZEEI-GORDUTHDSA-N 0 0 474.080 4.919 50 5 JJBARN COc1cc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2C2CCCCCC2)cc(OC)c1OC ZINC000002338720 521904120 /nfs/dbraw/zinc/90/41/20/521904120.db2.gz JQNXPLVQLSNIAR-UHFFFAOYSA-N 0 0 489.572 4.837 50 5 JJBARN COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008875126 521954040 /nfs/dbraw/zinc/95/40/40/521954040.db2.gz DYKLYWBDBKCCFD-GIJQJNRQSA-N 0 0 459.436 4.749 50 5 JJBARN COc1cc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(F)cc3)cs2)c([N+](=O)[O-])cc1OC ZINC000012442068 522149256 /nfs/dbraw/zinc/14/92/56/522149256.db2.gz RJLYVMSBAHZTGH-UHFFFAOYSA-N 0 0 483.481 4.621 50 5 JJBARN COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000008867673 522901605 /nfs/dbraw/zinc/90/16/05/522901605.db2.gz XOIIBHMUAGRWHD-DEOSSOPVSA-N 0 0 473.514 4.689 50 5 JJBARN COCc1cc(C)nc2sc([C@H](O)c3ccccc3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c21 ZINC000012445362 522919513 /nfs/dbraw/zinc/91/95/13/522919513.db2.gz HDPUNCKABGPTOQ-OAQYLSRUSA-N 0 0 463.515 4.993 50 5 JJBARN COCc1cc(C)nc2sc([C@H](O)c3ccccc3)c(NC(=O)c3ccccc3[N+](=O)[O-])c21 ZINC000012445370 522919821 /nfs/dbraw/zinc/91/98/21/522919821.db2.gz XDXIIFLTAYCHPD-OAQYLSRUSA-N 0 0 463.515 4.993 50 5 JJBARN COc1cc2c(cc1NC(=O)CCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)oc1ccccc12 ZINC000002863052 523015802 /nfs/dbraw/zinc/01/58/02/523015802.db2.gz MFYCAHVUOGJZAG-UHFFFAOYSA-N 0 0 497.529 4.542 50 5 JJBARN CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746326 523089119 /nfs/dbraw/zinc/08/91/19/523089119.db2.gz JLRFEZARFNWPLA-OAHLLOKOSA-N 0 0 479.547 4.544 50 5 JJBARN CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000012413684 523232357 /nfs/dbraw/zinc/23/23/57/523232357.db2.gz CPPMZBMZGPQLSR-UHFFFAOYSA-N 0 0 453.343 4.672 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccc(OC)cc2)cc1 ZINC000006157209 523262570 /nfs/dbraw/zinc/26/25/70/523262570.db2.gz OOJUJGSIAQLHSH-UHFFFAOYSA-N 0 0 491.529 4.591 50 5 JJBARN COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000027521642 523379803 /nfs/dbraw/zinc/37/98/03/523379803.db2.gz CVPWIFYGVAFPCH-UDWIEESQSA-N 0 0 481.892 4.675 50 5 JJBARN COc1ccc(/C=C/C(=O)Nc2cc(NC(=O)/C=C\c3ccc(OC)cc3)ccc2[N+](=O)[O-])cc1 ZINC000033455752 523397811 /nfs/dbraw/zinc/39/78/11/523397811.db2.gz OSEVBXMRTUOFSU-BSHIDLADSA-N 0 0 473.485 4.916 50 5 JJBARN CNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(Cl)cc1Cl ZINC000027496310 524038925 /nfs/dbraw/zinc/03/89/25/524038925.db2.gz JDHWZXFCGVTIQV-WOJGMQOQSA-N 0 0 460.273 4.679 50 5 JJBARN Cc1cc(C(F)(F)F)nn1CCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000022578965 524207556 /nfs/dbraw/zinc/20/75/56/524207556.db2.gz OSRCNKBLQLUDIR-UHFFFAOYSA-N 0 0 467.427 4.900 50 5 JJBARN COc1ccc(N([C@@H](C)c2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247693 524370563 /nfs/dbraw/zinc/37/05/63/524370563.db2.gz LIQNUBAVOGGTFA-KRWDZBQOSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(N([C@H](C)c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247732 524372677 /nfs/dbraw/zinc/37/26/77/524372677.db2.gz WIWUPEWLIQMFPB-QGZVFWFLSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000014409545 524513571 /nfs/dbraw/zinc/51/35/71/524513571.db2.gz GRBWJNHUHVTJBA-UHFFFAOYSA-N 0 0 461.503 4.582 50 5 JJBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc4c(c3)OCO4)c2=O)cc1 ZINC000008836760 524767465 /nfs/dbraw/zinc/76/74/65/524767465.db2.gz WVBBSWIKCPHZCN-UHFFFAOYSA-N 0 0 475.508 4.677 50 5 JJBARN Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1nccs1 ZINC000044086871 525025287 /nfs/dbraw/zinc/02/52/87/525025287.db2.gz MWDYVSDKMGGZQF-UHFFFAOYSA-N 0 0 451.533 4.943 50 5 JJBARN COc1ccc([C@H](C)N(c2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247696 525301523 /nfs/dbraw/zinc/30/15/23/525301523.db2.gz OMAYQQDIJOIDQT-HNNXBMFYSA-N 0 0 460.483 4.708 50 5 JJBARN Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)c([N+](=O)[O-])n1 ZINC000033527751 525384915 /nfs/dbraw/zinc/38/49/15/525384915.db2.gz GBVFNEAXXORKOW-AXFILPCPSA-N 0 0 462.462 4.686 50 5 JJBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000036357945 525491084 /nfs/dbraw/zinc/49/10/84/525491084.db2.gz IKBVOIXQMOKOFK-RUZDIDTESA-N 0 0 483.484 4.856 50 5 JJBARN Cc1c(Cl)c(C)c(Cl)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1Cl ZINC000016249252 525742763 /nfs/dbraw/zinc/74/27/63/525742763.db2.gz YTEMGUGDIPZRGC-UHFFFAOYSA-N 0 0 472.756 4.899 50 5 JJBARN Cc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1 ZINC000012447468 525959795 /nfs/dbraw/zinc/95/97/95/525959795.db2.gz VQQJCZRQGDKTQQ-WOJGMQOQSA-N 0 0 465.487 4.869 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000002850548 526220957 /nfs/dbraw/zinc/22/09/57/526220957.db2.gz ZXJRDILSFVVDFH-UHFFFAOYSA-N 0 0 450.154 4.779 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)CC1 ZINC000001189049 526715208 /nfs/dbraw/zinc/71/52/08/526715208.db2.gz OLFIPDVVCXPUOT-UHFFFAOYSA-N 0 0 473.920 4.821 50 5 JJBARN Cc1oc(C)c2c1c(=O)cc(-c1ccc3c(c1)OCO3)cc2OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000016448196 526767278 /nfs/dbraw/zinc/76/72/78/526767278.db2.gz RMWFFROMPNTWAZ-UHFFFAOYSA-N 0 0 459.410 4.933 50 5 JJBARN O=C(c1cccs1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000043572278 526839274 /nfs/dbraw/zinc/83/92/74/526839274.db2.gz JBMAJIRBABAZQR-HWXYTADMSA-N 0 0 495.557 4.614 50 5 JJBARN O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026297073 527032900 /nfs/dbraw/zinc/03/29/00/527032900.db2.gz PDTDJKOBPLLHHF-OCCSQVGLSA-N 0 0 468.398 4.566 50 5 JJBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002911364 527078703 /nfs/dbraw/zinc/07/87/03/527078703.db2.gz LSWUWHQLPDNITD-UHFFFAOYSA-N 0 0 496.346 4.975 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383865 527105530 /nfs/dbraw/zinc/10/55/30/527105530.db2.gz DMYZNFUJKRRAAF-UHFFFAOYSA-N 0 0 478.471 4.693 50 5 JJBARN O=C(Nc1ccc(I)cn1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000016489127 527220850 /nfs/dbraw/zinc/22/08/50/527220850.db2.gz PCIDTFCCLTZHHG-UHFFFAOYSA-N 0 0 459.652 4.715 50 5 JJBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008974515 527226782 /nfs/dbraw/zinc/22/67/82/527226782.db2.gz SFVXCAGHOLYAJK-UHFFFAOYSA-N 0 0 486.484 4.663 50 5 JJBARN O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016447404 527312420 /nfs/dbraw/zinc/31/24/20/527312420.db2.gz QCIXTXNQFKPNMD-UHFFFAOYSA-N 0 0 460.515 4.960 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccccc2C1=O ZINC000016361752 527331634 /nfs/dbraw/zinc/33/16/34/527331634.db2.gz DGGKGXWWPMUXAJ-UHFFFAOYSA-N 0 0 498.417 4.574 50 5 JJBARN O=[N+]([O-])c1cccc(-c2csc(N3CCN(c4ccc([N+](=O)[O-])c(NC5CC5)c4)CC3)n2)c1 ZINC000016399990 527382847 /nfs/dbraw/zinc/38/28/47/527382847.db2.gz PXFWZSJWEZKSHR-UHFFFAOYSA-N 0 0 466.523 4.527 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCO4)c2ncn1Cc1ccccc1Cl ZINC000002252656 527460842 /nfs/dbraw/zinc/46/08/42/527460842.db2.gz CQJBCHDNMXFNFT-UHFFFAOYSA-N 0 0 481.899 4.714 50 5 JJBARN O=c1c2cc(I)ccc2nc(/C=C\c2ccc([N+](=O)[O-])o2)n1Cc1ccccc1 ZINC000033446190 527461846 /nfs/dbraw/zinc/46/18/46/527461846.db2.gz MJUXRJMDJIIBCC-YFHOEESVSA-N 0 0 499.264 4.721 50 5 JJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000014831652 527619181 /nfs/dbraw/zinc/61/91/81/527619181.db2.gz KZJJQQPMNFBGLX-IAGONARPSA-N 0 0 458.430 4.807 50 5 JJBARN O=C(/C=C/c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000020522498 527627359 /nfs/dbraw/zinc/62/73/59/527627359.db2.gz HEDWEZLKHREXHS-MDZDMXLPSA-N 0 0 488.500 4.653 50 5 JJBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000684382 553755469 /nfs/dbraw/zinc/75/54/69/553755469.db2.gz FZRSZOQCGCFSOB-IBGZPJMESA-N 0 0 457.899 4.656 50 5 JJBARN COc1ccc(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000000721788 553773020 /nfs/dbraw/zinc/77/30/20/553773020.db2.gz XEFMJFJTBDGMJD-HNNXBMFYSA-N 0 0 453.109 4.795 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940810 553876738 /nfs/dbraw/zinc/87/67/38/553876738.db2.gz AAUURVBRHHBKGE-NRFANRHFSA-N 0 0 487.907 4.829 50 5 JJBARN O=C(COc1ccc([S@@](=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000000951692 553881518 /nfs/dbraw/zinc/88/15/18/553881518.db2.gz PQXFBJUEVAOFII-HKBQPEDESA-N 0 0 488.387 4.852 50 5 JJBARN O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1cccc(C(F)(F)F)c1 ZINC000000959716 553885711 /nfs/dbraw/zinc/88/57/11/553885711.db2.gz MEKPVHCORKKTCC-UHFFFAOYSA-N 0 0 474.420 4.691 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1 ZINC000000976118 553888701 /nfs/dbraw/zinc/88/87/01/553888701.db2.gz FCXSDGAXAFAVEN-INIZCTEOSA-N 0 0 460.519 4.665 50 5 JJBARN Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001121457 553912201 /nfs/dbraw/zinc/91/22/01/553912201.db2.gz BZVSGPWYNCBSKZ-UHFFFAOYSA-N 0 0 467.547 4.861 50 5 JJBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3cccc4ccccc43)C2=O)cc1[N+](=O)[O-] ZINC000001150279 553916742 /nfs/dbraw/zinc/91/67/42/553916742.db2.gz ROOMZXXSLNECLO-MUUNZHRXSA-N 0 0 482.492 4.764 50 5 JJBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000001182894 553929365 /nfs/dbraw/zinc/92/93/65/553929365.db2.gz KOVYVIJKVFOICG-UHFFFAOYSA-N 0 0 450.451 4.977 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000002092599 554036195 /nfs/dbraw/zinc/03/61/95/554036195.db2.gz UPADPZFEOKPQGK-HSZRJFAPSA-N 0 0 479.554 4.553 50 5 JJBARN COc1ccc2c3ccc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002094135 554037801 /nfs/dbraw/zinc/03/78/01/554037801.db2.gz HNCXLPCAXVVROM-UHFFFAOYSA-N 0 0 455.507 4.945 50 5 biogenic JJBARN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002094329 554038222 /nfs/dbraw/zinc/03/82/22/554038222.db2.gz YJBXMXYLVLSDFT-XDHUDOTRSA-N 0 0 479.554 4.553 50 5 JJBARN CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002094622 554038768 /nfs/dbraw/zinc/03/87/68/554038768.db2.gz XHGOLVBCJCMCNG-OSPHWJPCSA-N 0 0 493.581 4.862 50 5 biogenic JJBARN COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002101429 554042713 /nfs/dbraw/zinc/04/27/13/554042713.db2.gz YWPXPWGTYGBSTR-UHFFFAOYSA-N 0 0 455.448 4.887 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccc(OC)cc4oc3nc2-c2ccc(C)cc2)cc1 ZINC000002204505 554092575 /nfs/dbraw/zinc/09/25/75/554092575.db2.gz VQMDFGDFAQBUCR-UHFFFAOYSA-N 0 0 454.482 4.544 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1CCc1ccccc1 ZINC000002215308 554097642 /nfs/dbraw/zinc/09/76/42/554097642.db2.gz KXOYRROVOQAANS-UHFFFAOYSA-N 0 0 489.535 4.623 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C2CCCC2)c3=O)cc1 ZINC000002250009 554114480 /nfs/dbraw/zinc/11/44/80/554114480.db2.gz ZOMLJXWZWGWKFZ-UHFFFAOYSA-N 0 0 453.502 4.575 50 5 JJBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1Cl ZINC000002253096 554116679 /nfs/dbraw/zinc/11/66/79/554116679.db2.gz YIUJDRRJZLFKHQ-QGZVFWFLSA-N 0 0 459.937 4.733 50 5 JJBARN CC(C)NC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 ZINC000002319885 554146996 /nfs/dbraw/zinc/14/69/96/554146996.db2.gz GPRSWITWPNFEEG-UQQQWYQISA-N 0 0 495.539 4.743 50 5 JJBARN COc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)c(C)c3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002325404 554149081 /nfs/dbraw/zinc/14/90/81/554149081.db2.gz HYOCJQZLDXXHCU-UHFFFAOYSA-N 0 0 484.512 4.994 50 5 JJBARN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002403696 554187233 /nfs/dbraw/zinc/18/72/33/554187233.db2.gz XTFAWEHQVBNDKT-QGZVFWFLSA-N 0 0 468.878 4.518 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000002420990 554198433 /nfs/dbraw/zinc/19/84/33/554198433.db2.gz QLYAZPVYIQXWRW-UHFFFAOYSA-N 0 0 493.498 4.762 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccc(OC)cc4oc3nc2-c2ccc(Cl)cc2)cc1 ZINC000002442848 554210696 /nfs/dbraw/zinc/21/06/96/554210696.db2.gz GJGQAIHAJFQMCV-UHFFFAOYSA-N 0 0 474.900 4.889 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1cccs1 ZINC000002474623 554224804 /nfs/dbraw/zinc/22/48/04/554224804.db2.gz YFDZHIJUHKGHNU-UHFFFAOYSA-N 0 0 459.505 4.708 50 5 JJBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1 ZINC000002685933 554283020 /nfs/dbraw/zinc/28/30/20/554283020.db2.gz MBHHTOJLMGYQCY-NRFANRHFSA-N 0 0 457.820 4.710 50 5 JJBARN Cc1ccc(C)c(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000002688207 554284234 /nfs/dbraw/zinc/28/42/34/554284234.db2.gz PHBOKPFUTHCAOP-MRXNPFEDSA-N 0 0 461.689 4.658 50 5 JJBARN O=C(C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000002708972 554296701 /nfs/dbraw/zinc/29/67/01/554296701.db2.gz DRCMXWQKNRRROD-OAQYLSRUSA-N 0 0 459.531 4.920 50 5 JJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000002725876 554312073 /nfs/dbraw/zinc/31/20/73/554312073.db2.gz XUMMWNYJQOEVNA-UHFFFAOYSA-N 0 0 491.565 4.868 50 5 JJBARN O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000002763759 554332964 /nfs/dbraw/zinc/33/29/64/554332964.db2.gz GFHWOJZLZBZZDN-UHFFFAOYSA-N 0 0 464.330 4.715 50 5 JJBARN O=[N+]([O-])c1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1 ZINC000002804431 554355278 /nfs/dbraw/zinc/35/52/78/554355278.db2.gz ACCSEHVXVOXXHU-UHFFFAOYSA-N 0 0 463.457 4.617 50 5 JJBARN CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(=O)CC)c1ccccc1-2 ZINC000002839472 554371845 /nfs/dbraw/zinc/37/18/45/554371845.db2.gz OFUPLHWHNMSVNM-JOCHJYFZSA-N 0 0 495.517 4.512 50 5 JJBARN CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2c1 ZINC000002859465 554386113 /nfs/dbraw/zinc/38/61/13/554386113.db2.gz OHTOSKJOHCZVIW-UHFFFAOYSA-N 0 0 481.515 4.550 50 5 JJBARN O=C(OCc1ccccc1Br)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002879973 554401680 /nfs/dbraw/zinc/40/16/80/554401680.db2.gz KUTLPLGARINTJD-UHFFFAOYSA-N 0 0 476.304 4.547 50 5 JJBARN CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3cnn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000004543073 554478438 /nfs/dbraw/zinc/47/84/38/554478438.db2.gz FTBLUZMKVJOLPF-UHFFFAOYSA-N 0 0 489.484 4.757 50 5 JJBARN O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000006474798 554544590 /nfs/dbraw/zinc/54/45/90/554544590.db2.gz KKKBSORINMXCHR-UHFFFAOYSA-N 0 0 478.509 4.658 50 5 JJBARN O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000008434997 554586958 /nfs/dbraw/zinc/58/69/58/554586958.db2.gz XZMMGBBZOHTYNH-VCHYOVAHSA-N 0 0 476.357 4.548 50 5 JJBARN Cc1cc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc([N+](=O)[O-])c(C)c3)CC(C)(C)C2)ccc1[N+](=O)[O-] ZINC000008444372 554593955 /nfs/dbraw/zinc/59/39/55/554593955.db2.gz NQBMQEALBCMZJN-FQRUVTKNSA-N 0 0 496.564 4.865 50 5 JJBARN CCc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008767748 554668440 /nfs/dbraw/zinc/66/84/40/554668440.db2.gz QTIPGPGRTSEUDY-UHFFFAOYSA-N 0 0 454.486 4.931 50 5 JJBARN COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc21 ZINC000008783626 554680518 /nfs/dbraw/zinc/68/05/18/554680518.db2.gz JFTXWGPHDAYKDT-UHFFFAOYSA-N 0 0 463.490 4.632 50 5 biogenic,in-vitro JJBARN COc1ccc2c3nccc4c5cc(O[C@H](C)C(=O)NCCC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792259 554685522 /nfs/dbraw/zinc/68/55/22/554685522.db2.gz SYBPUNYWTIVNNK-MRXNPFEDSA-N 0 0 487.556 4.539 50 5 biogenic JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(C2CCCC2)c3=O)cc1OC ZINC000008834545 554732605 /nfs/dbraw/zinc/73/26/05/554732605.db2.gz QVLINIQKZKFPGR-UHFFFAOYSA-N 0 0 469.545 4.669 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(C)cc2)c3=O)cc1 ZINC000008836723 554736815 /nfs/dbraw/zinc/73/68/15/554736815.db2.gz VKSRDTJRSHXIAK-UHFFFAOYSA-N 0 0 475.552 4.902 50 5 JJBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2ncn(C2CCCC2)c3=O)c1 ZINC000008836733 554737105 /nfs/dbraw/zinc/73/71/05/554737105.db2.gz QODXZEXMXUFOGW-UHFFFAOYSA-N 0 0 453.502 4.575 50 5 JJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000008836814 554737128 /nfs/dbraw/zinc/73/71/28/554737128.db2.gz WHKTUWNTSGRFNK-UHFFFAOYSA-N 0 0 457.534 4.881 50 5 JJBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000008837734 554738811 /nfs/dbraw/zinc/73/88/11/554738811.db2.gz NWKMYMJOQMQWJW-UHFFFAOYSA-N 0 0 464.953 4.865 50 5 JJBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000008931585 554825897 /nfs/dbraw/zinc/82/58/97/554825897.db2.gz QKRGUFBLDZJKEM-UHFFFAOYSA-N 0 0 474.561 4.957 50 5 JJBARN Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(-c2nc3ccccc3o2)c1O ZINC000008993008 554853513 /nfs/dbraw/zinc/85/35/13/554853513.db2.gz VUYKYHUTKZFWOP-UHFFFAOYSA-N 0 0 474.473 4.506 50 5 JJBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1 ZINC000009015725 554866019 /nfs/dbraw/zinc/86/60/19/554866019.db2.gz PIWCHRREXTZAQF-UHFFFAOYSA-N 0 0 453.442 4.547 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000009033976 554868355 /nfs/dbraw/zinc/86/83/55/554868355.db2.gz IELAPGRSLWSENY-IBGZPJMESA-N 0 0 453.491 4.568 50 5 biogenic JJBARN CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009090915 554891687 /nfs/dbraw/zinc/89/16/87/554891687.db2.gz WJQYJBJGKUJEMH-JOCHJYFZSA-N 0 0 461.455 4.890 50 5 JJBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009120445 554913288 /nfs/dbraw/zinc/91/32/88/554913288.db2.gz CDQUYCBCJHPTGA-UHFFFAOYSA-N 0 0 453.426 4.547 50 5 JJBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@H](NC(=O)OCc4ccccc4)C(C)C)cc3oc12 ZINC000009129433 554927643 /nfs/dbraw/zinc/92/76/43/554927643.db2.gz JGRYINBPWKPJMN-HSZRJFAPSA-N 0 0 475.497 4.817 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2[N+](=O)[O-])n1 ZINC000009130910 554931292 /nfs/dbraw/zinc/93/12/92/554931292.db2.gz IFWLBSHTKLROCQ-UHFFFAOYSA-N 0 0 458.540 4.612 50 5 JJBARN O=C(COc1c(Br)cc(Br)c2cccnc21)Nc1ccc([N+](=O)[O-])cc1 ZINC000009138684 554933840 /nfs/dbraw/zinc/93/38/40/554933840.db2.gz OVVBFEAHOKNXKJ-UHFFFAOYSA-N 0 0 481.100 4.686 50 5 JJBARN Cn1nc(-c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000009191274 554963413 /nfs/dbraw/zinc/96/34/13/554963413.db2.gz GRKYAVDSLFXMSU-UHFFFAOYSA-N 0 0 454.530 4.968 50 5 JJBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009210131 554979514 /nfs/dbraw/zinc/97/95/14/554979514.db2.gz PYWORFCZOUGXNL-IBGZPJMESA-N 0 0 451.797 4.639 50 5 JJBARN O=C(NCc1nnc(SCc2ccccc2[N+](=O)[O-])n1-c1ccccc1)c1ccccc1F ZINC000009265123 555040571 /nfs/dbraw/zinc/04/05/71/555040571.db2.gz AIUYPOGSEUBXOA-UHFFFAOYSA-N 0 0 463.494 4.537 50 5 JJBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C ZINC000009284871 555058683 /nfs/dbraw/zinc/05/86/83/555058683.db2.gz BQYGJXAMGGPPJD-UHFFFAOYSA-N 0 0 474.546 4.644 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000009289025 555063110 /nfs/dbraw/zinc/06/31/10/555063110.db2.gz SVFRHZYVFMVDOQ-BJKOFHAPSA-N 0 0 469.501 4.885 50 5 JJBARN Cc1noc(/C=C/c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)c1[N+](=O)[O-] ZINC000009295514 555071727 /nfs/dbraw/zinc/07/17/27/555071727.db2.gz CTORFXQSTQUNFR-CSKARUKUSA-N 0 0 460.446 4.692 50 5 JJBARN Cc1cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2c2ccccc12 ZINC000009373679 555135642 /nfs/dbraw/zinc/13/56/42/555135642.db2.gz JFHBPVMBHHDNKV-UHFFFAOYSA-N 0 0 472.324 4.592 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000009391271 555154135 /nfs/dbraw/zinc/15/41/35/555154135.db2.gz XUHNYIYLBLUSDY-QFIPXVFZSA-N 0 0 466.465 4.570 50 5 JJBARN O=C(CSc1nc2ccccc2o1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000009443215 555215999 /nfs/dbraw/zinc/21/59/99/555215999.db2.gz OODQQNHXTAVDJR-UHFFFAOYSA-N 0 0 487.129 4.992 50 5 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Cc1onc(C(=O)N2c3ccnn3[C@H](C(F)(F)F)C[C@H]2C2CC2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641818 555547828 /nfs/dbraw/zinc/54/78/28/555547828.db2.gz JAZAGBWDPKZVGG-ROUUACIJSA-N 0 0 491.426 4.599 50 5 JJBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000009971692 555569935 /nfs/dbraw/zinc/56/99/35/555569935.db2.gz QKDZOYGUBYBUFK-UHFFFAOYSA-N 0 0 464.522 4.550 50 5 JJBARN CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013689319 555582609 /nfs/dbraw/zinc/58/26/09/555582609.db2.gz QTRBFHDBRLGKTM-UHFFFAOYSA-N 0 0 457.486 4.990 50 5 JJBARN O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009987490 555586311 /nfs/dbraw/zinc/58/63/11/555586311.db2.gz STSKMUDJJCFIRN-UHFFFAOYSA-N 0 0 481.484 4.911 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009988256 555586909 /nfs/dbraw/zinc/58/69/09/555586909.db2.gz GDVALVOVQXPQED-UHFFFAOYSA-N 0 0 461.478 4.984 50 5 JJBARN Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3)nn12 ZINC000010035103 555602453 /nfs/dbraw/zinc/60/24/53/555602453.db2.gz IFGGROLZVFUFRR-UHFFFAOYSA-N 0 0 474.502 4.568 50 5 JJBARN Cc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000010059674 555610574 /nfs/dbraw/zinc/61/05/74/555610574.db2.gz RHWOHLRFXVMRCF-QGZVFWFLSA-N 0 0 479.711 4.861 50 5 JJBARN COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000020036336 555610901 /nfs/dbraw/zinc/61/09/01/555610901.db2.gz QOYBQFHRCRRZKG-RQZCQDPDSA-N 0 0 466.837 4.541 50 5 JJBARN CCOC(=O)c1cc(Br)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000020095928 555632241 /nfs/dbraw/zinc/63/22/41/555632241.db2.gz CKLQCSYGJNVUMP-UHFFFAOYSA-N 0 0 472.089 4.549 50 5 JJBARN COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013894886 555642507 /nfs/dbraw/zinc/64/25/07/555642507.db2.gz NZJBAEOQXKHQMQ-UNOMPAQXSA-N 0 0 478.844 4.821 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c(C)c1 ZINC000010211318 555646220 /nfs/dbraw/zinc/64/62/20/555646220.db2.gz FZARWSFDIFWXIN-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010219054 555652008 /nfs/dbraw/zinc/65/20/08/555652008.db2.gz OJURPMUXEXPZCE-UHFFFAOYSA-N 0 0 465.940 4.564 50 5 JJBARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)[C@@H]1c1c[nH]c2ccccc21 ZINC000020155842 555675860 /nfs/dbraw/zinc/67/58/60/555675860.db2.gz HAWNXAVRSKYAPZ-FTJBHMTQSA-N 0 0 498.539 4.950 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)cc1C ZINC000010409852 555706010 /nfs/dbraw/zinc/70/60/10/555706010.db2.gz OCZZIZXPMKESTF-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214569 555710168 /nfs/dbraw/zinc/71/01/68/555710168.db2.gz DSEUHMJJNUCEEO-QZTJIDSGSA-N 0 0 457.943 4.862 50 5 JJBARN O=C(COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1SC(F)F ZINC000010723100 555736393 /nfs/dbraw/zinc/73/63/93/555736393.db2.gz FTAJNNLVPOTEJT-UHFFFAOYSA-N 0 0 468.481 4.651 50 5 JJBARN CN(C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000014359194 555798182 /nfs/dbraw/zinc/79/81/82/555798182.db2.gz WYIZDXWUXNCDKG-UHFFFAOYSA-N 0 0 494.356 4.760 50 5 JJBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCCCCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576043 555830645 /nfs/dbraw/zinc/83/06/45/555830645.db2.gz WKYPBVLPBNVOJJ-UHFFFAOYSA-N 0 0 497.596 4.911 50 5 JJBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2 ZINC000015016391 555857732 /nfs/dbraw/zinc/85/77/32/555857732.db2.gz MQPNOPZVOCSNRD-JOCHJYFZSA-N 0 0 475.486 4.873 50 5 JJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000022064955 555869079 /nfs/dbraw/zinc/86/90/79/555869079.db2.gz OSXCLRFZFOUKCF-UHFFFAOYSA-N 0 0 461.305 4.827 50 5 JJBARN O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012311444 555949881 /nfs/dbraw/zinc/94/98/81/555949881.db2.gz HCJCENRRDMOSBG-UHFFFAOYSA-N 0 0 454.376 4.746 50 5 JJBARN O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000015722779 555958131 /nfs/dbraw/zinc/95/81/31/555958131.db2.gz MOBFJIIFCWESQT-UHFFFAOYSA-N 0 0 490.522 4.736 50 5 JJBARN O=C(CSc1nc(-c2ccccc2)nn1C(=O)C1CCCCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000012377024 555965064 /nfs/dbraw/zinc/96/50/64/555965064.db2.gz JKYPSAISDBBFQS-UHFFFAOYSA-N 0 0 465.535 4.805 50 5 JJBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000012377803 555966498 /nfs/dbraw/zinc/96/64/98/555966498.db2.gz UHNUNGITDZRJNE-SQFISAMPSA-N 0 0 454.486 4.786 50 5 JJBARN CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000012388759 555972625 /nfs/dbraw/zinc/97/26/25/555972625.db2.gz YAWRRNFEEVIZNQ-UHFFFAOYSA-N 0 0 457.515 4.869 50 5 JJBARN Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1C ZINC000012540462 556014212 /nfs/dbraw/zinc/01/42/12/556014212.db2.gz MMQGZBPJQIARDT-UHFFFAOYSA-N 0 0 455.294 4.859 50 5 JJBARN CC(C)(C)NS(=O)(=O)c1ccc(SCCOc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000012541680 556015870 /nfs/dbraw/zinc/01/58/70/556015870.db2.gz NACVDMZKKMCMFH-UHFFFAOYSA-N 0 0 489.413 4.605 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000015835754 556020643 /nfs/dbraw/zinc/02/06/43/556020643.db2.gz MQAGXHJZTPUNOT-UHFFFAOYSA-N 0 0 478.486 4.634 50 5 JJBARN Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5[N+](=O)[O-])CC4)cc3)sc2c1 ZINC000012549317 556028874 /nfs/dbraw/zinc/02/88/74/556028874.db2.gz QTMOCBZNERUMTC-UHFFFAOYSA-N 0 0 487.585 4.941 50 5 JJBARN COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)s2)cc1 ZINC000012561982 556055954 /nfs/dbraw/zinc/05/59/54/556055954.db2.gz VVMPIFDJGZYCCC-UHFFFAOYSA-N 0 0 472.954 4.651 50 5 JJBARN COc1cc(NC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)c(C)cc1[N+](=O)[O-] ZINC000012565806 556063319 /nfs/dbraw/zinc/06/33/19/556063319.db2.gz IRLJTRTUFVAHLB-UHFFFAOYSA-N 0 0 477.267 4.524 50 5 JJBARN CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000015906673 556063869 /nfs/dbraw/zinc/06/38/69/556063869.db2.gz QUYZRWIQUYUIMB-UHFFFAOYSA-N 0 0 471.513 4.835 50 5 JJBARN O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012588096 556084584 /nfs/dbraw/zinc/08/45/84/556084584.db2.gz LRBGIIUYDAWFIO-UHFFFAOYSA-N 0 0 466.519 4.732 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015971384 556096709 /nfs/dbraw/zinc/09/67/09/556096709.db2.gz PMZFVCYLBMROGR-WPWBMXPQSA-N 0 0 479.895 4.763 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000016042166 556121929 /nfs/dbraw/zinc/12/19/29/556121929.db2.gz ZDVJERRVLZJEQA-HSZRJFAPSA-N 0 0 489.524 4.996 50 5 JJBARN Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Br)cc4)cc3C2=O)c([N+](=O)[O-])c1 ZINC000016247504 556130730 /nfs/dbraw/zinc/13/07/30/556130730.db2.gz XGOVRGPOQVSTFR-UHFFFAOYSA-N 0 0 495.285 4.823 50 5 JJBARN Cc1ccc(-c2csc3ncn(CCC(=O)N(C)[C@H](C)c4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 ZINC000012922448 556141138 /nfs/dbraw/zinc/14/11/38/556141138.db2.gz SVUWJTFYKAHXNF-QGZVFWFLSA-N 0 0 476.558 4.951 50 5 JJBARN COc1cc(C(=O)Nc2ccccc2NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000024885537 556162112 /nfs/dbraw/zinc/16/21/12/556162112.db2.gz WPOYDWSIFFAMCA-UHFFFAOYSA-N 0 0 491.909 4.673 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccc2n[nH]cc2c1)c1ccccc1 ZINC000024983126 556168701 /nfs/dbraw/zinc/16/87/01/556168701.db2.gz KOYPCFNWCSVBPO-FQEVSTJZSA-N 0 0 495.289 4.770 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)CC2 ZINC000012976145 556168829 /nfs/dbraw/zinc/16/88/29/556168829.db2.gz JZQIIDMKYPJYRT-RUZDIDTESA-N 0 0 481.936 4.852 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])CC2 ZINC000012998063 556190681 /nfs/dbraw/zinc/19/06/81/556190681.db2.gz XSQFXIGBEXBVEF-AREMUKBSSA-N 0 0 461.518 4.507 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)CCC2CCCC2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976846 556194211 /nfs/dbraw/zinc/19/42/11/556194211.db2.gz IJCOFNMFCTWSQS-UHFFFAOYSA-N 0 0 483.546 4.798 50 5 JJBARN Cc1ccc(-c2cc(NC(=O)COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)cc1 ZINC000013062615 556257766 /nfs/dbraw/zinc/25/77/66/556257766.db2.gz AXBGXBVLSIJLPW-LFIBNONCSA-N 0 0 482.496 4.951 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000018030419 556277966 /nfs/dbraw/zinc/27/79/66/556277966.db2.gz XGFJOELKMOGKSN-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)OCc1ccccc1 ZINC000027467333 556278953 /nfs/dbraw/zinc/27/89/53/556278953.db2.gz VSFQHELSQIDGPY-CQSZACIVSA-N 0 0 477.757 4.504 50 5 JJBARN CCOC(=O)c1c(C=O)oc2c1c(Br)c(OC(=O)c1ccc([N+](=O)[O-])cc1)cc2C ZINC000027496055 556280546 /nfs/dbraw/zinc/28/05/46/556280546.db2.gz WUNXTCLUKCQFLO-UHFFFAOYSA-N 0 0 476.235 4.620 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C)c2)c(Cl)c1 ZINC000027521498 556284456 /nfs/dbraw/zinc/28/44/56/556284456.db2.gz PNGAPVKNMAKURY-LPYMAVHISA-N 0 0 465.893 4.975 50 5 JJBARN COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)cc1OC ZINC000027521491 556284527 /nfs/dbraw/zinc/28/45/27/556284527.db2.gz PJHVWTNLBWRUKD-DEDYPNTBSA-N 0 0 481.892 4.675 50 5 JJBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027521849 556285028 /nfs/dbraw/zinc/28/50/28/556285028.db2.gz IXXACACDVMKGOX-NDENLUEZSA-N 0 0 480.864 4.874 50 5 JJBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cc(Cl)ccc1N1CCCCC1 ZINC000018086110 556285586 /nfs/dbraw/zinc/28/55/86/556285586.db2.gz MUJOLFFTMCBKMW-UHFFFAOYSA-N 0 0 458.902 4.565 50 5 JJBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522153 556285774 /nfs/dbraw/zinc/28/57/74/556285774.db2.gz YRPKUTYGJJUBQQ-BOPFTXTBSA-N 0 0 457.895 4.728 50 5 JJBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018091240 556286631 /nfs/dbraw/zinc/28/66/31/556286631.db2.gz OFCILHBPDUWKEH-ZLNRFVROSA-N 0 0 477.904 4.862 50 5 JJBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000013095206 556286746 /nfs/dbraw/zinc/28/67/46/556286746.db2.gz LRPODLGOFNMTTK-QPJJXVBHSA-N 0 0 463.412 4.985 50 5 JJBARN Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-] ZINC000013097066 556292692 /nfs/dbraw/zinc/29/26/92/556292692.db2.gz LBWJDTBCPREODO-UHFFFAOYSA-N 0 0 455.492 4.596 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000018167341 556297376 /nfs/dbraw/zinc/29/73/76/556297376.db2.gz AWEMUSNXCYCNEW-QHAWAJNXSA-N 0 0 483.402 4.665 50 5 JJBARN O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000029758804 556356509 /nfs/dbraw/zinc/35/65/09/556356509.db2.gz VYIRECMHNGQGQR-UHFFFAOYSA-N 0 0 478.254 4.648 50 5 JJBARN CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c2c1C ZINC000013134796 556364229 /nfs/dbraw/zinc/36/42/29/556364229.db2.gz FOAIRZBXUTXBCX-LLVKDONJSA-N 0 0 490.563 4.521 50 5 JJBARN CC(C)Cn1c(=O)c2c3c(sc2nc1S[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)CCC3 ZINC000013134991 556365380 /nfs/dbraw/zinc/36/53/80/556365380.db2.gz RNUKLYCLMDGBCK-ZDUSSCGKSA-N 0 0 472.592 4.630 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Cl ZINC000019799812 556376764 /nfs/dbraw/zinc/37/67/64/556376764.db2.gz ZWOOQPTVWYKIGM-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN C[C@H](c1nc(-c2ccccc2)no1)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000032823965 556504730 /nfs/dbraw/zinc/50/47/30/556504730.db2.gz KLUQJTBOQCZSLY-LJQANCHMSA-N 0 0 483.528 4.759 50 5 JJBARN COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000032854084 556511248 /nfs/dbraw/zinc/51/12/48/556511248.db2.gz JFDMLXXHVCGNNY-SIBVEZHUSA-N 0 0 489.528 4.928 50 5 JJBARN C[C@@H](c1nc2ccccc2s1)N1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1 ZINC000032927119 556544227 /nfs/dbraw/zinc/54/42/27/556544227.db2.gz IDNPMXPYIDPHBK-ZDUSSCGKSA-N 0 0 494.358 4.692 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000008693869 562954479 /nfs/dbraw/zinc/95/44/79/562954479.db2.gz OGEGNEBPWJKGOI-CQSZACIVSA-N 0 0 482.876 4.672 50 5 aggregator JJBARN Cc1c(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3C)CC(C)(C)C2)cccc1[N+](=O)[O-] ZINC000008443695 569590524 /nfs/dbraw/zinc/59/05/24/569590524.db2.gz QJVRZRDCBHZSRU-HFJWLAOPSA-N 0 0 496.564 4.865 50 5 JJBARN COc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1 ZINC000008443584 569590581 /nfs/dbraw/zinc/59/05/81/569590581.db2.gz LCEUGKXULKNIGS-UHFFFAOYSA-N 0 0 468.513 4.781 50 5 JJBARN O=C(NCCCc1ccc(F)cc1)c1cc(C(=O)NCCCc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000059506564 569606335 /nfs/dbraw/zinc/60/63/35/569606335.db2.gz TYMJFUUXCKSYIQ-UHFFFAOYSA-N 0 0 481.499 4.598 50 5 JJBARN CCCCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(N[C@H](C)c3ccccn3)c([N+](=O)[O-])c2)C1 ZINC000060276879 569608681 /nfs/dbraw/zinc/60/86/81/569608681.db2.gz LBOPRVFEYOMGKB-CTNGQTDRSA-N 0 0 481.597 4.712 50 5 JJBARN CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c1=O ZINC000033012268 569617400 /nfs/dbraw/zinc/61/74/00/569617400.db2.gz UEAHEQRNOMSDQK-UHFFFAOYSA-N 0 0 499.527 4.521 50 5 JJBARN O=C1c2ccccc2C(=CNNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000033014595 569618121 /nfs/dbraw/zinc/61/81/21/569618121.db2.gz NERJTBAVNDGKGO-DEDYPNTBSA-N 0 0 468.391 4.758 50 5 JJBARN CC(=O)N1N=C(c2cccc(F)c2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819768 569636071 /nfs/dbraw/zinc/63/60/71/569636071.db2.gz QLSPHBYOUWRVCX-JOCHJYFZSA-N 0 0 466.381 4.674 50 5 JJBARN O=C(COc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 ZINC000035671718 569706212 /nfs/dbraw/zinc/70/62/12/569706212.db2.gz RQSBYYIUFKZPIO-UHFFFAOYSA-N 0 0 474.498 4.988 50 5 JJBARN O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000035709198 569707690 /nfs/dbraw/zinc/70/76/90/569707690.db2.gz DQMGTPCJECYXOH-UHFFFAOYSA-N 0 0 462.481 4.516 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000035851808 569716584 /nfs/dbraw/zinc/71/65/84/569716584.db2.gz GWWBCAZAJVPJLP-LAOBSVPGSA-N 0 0 485.565 4.722 50 5 JJBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000089637208 569719288 /nfs/dbraw/zinc/71/92/88/569719288.db2.gz ZETAWWJQHGPTPO-UHFFFAOYSA-N 0 0 460.895 4.601 50 5 JJBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1C ZINC000089643247 569719387 /nfs/dbraw/zinc/71/93/87/569719387.db2.gz FTQIQPPSECCUIN-UHFFFAOYSA-N 0 0 474.922 4.909 50 5 JJBARN CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O ZINC000095682001 569728604 /nfs/dbraw/zinc/72/86/04/569728604.db2.gz MBUGCKSCKCGOOC-UHFFFAOYSA-N 0 0 470.438 4.665 50 5 JJBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1F ZINC000096203717 569737783 /nfs/dbraw/zinc/73/77/83/569737783.db2.gz VAKDDBBLCGNTQG-UHFFFAOYSA-N 0 0 452.364 4.517 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036008270 569747886 /nfs/dbraw/zinc/74/78/86/569747886.db2.gz XNIFECMUCRAXNI-UHFFFAOYSA-N 0 0 488.592 4.581 50 5 JJBARN Cc1ccc(C(=O)N2CCN([C@H](C(=O)Nc3cccc(Cl)c3)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036311613 569759582 /nfs/dbraw/zinc/75/95/82/569759582.db2.gz SGHHKHNZTVTNQZ-QHCPKHFHSA-N 0 0 484.984 4.512 50 5 JJBARN CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000036311785 569759685 /nfs/dbraw/zinc/75/96/85/569759685.db2.gz FFOBLUURTBFFNO-VWLOTQADSA-N 0 0 478.593 4.674 50 5 JJBARN CCCCOc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000100835117 569771952 /nfs/dbraw/zinc/77/19/52/569771952.db2.gz YQAIIBRNBTWWED-NOZRDPDXSA-N 0 0 484.512 4.556 50 5 JJBARN COCCn1c2ccc(Br)cc2s/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100872546 569773174 /nfs/dbraw/zinc/77/31/74/569773174.db2.gz DBRJOFMKBSATPG-VZCXRCSSSA-N 0 0 492.376 4.976 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000037380300 569784850 /nfs/dbraw/zinc/78/48/50/569784850.db2.gz GRVUXUVMCLLFIJ-UHFFFAOYSA-N 0 0 465.466 4.571 50 5 JJBARN CCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385209 569786107 /nfs/dbraw/zinc/78/61/07/569786107.db2.gz WIEOLNLKDDFXNR-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN COc1cc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccccc3c2=O)cc(OC)c1OC ZINC000101321328 569793378 /nfs/dbraw/zinc/79/33/78/569793378.db2.gz OIZHOOWUQDIPSK-UHFFFAOYSA-N 0 0 476.441 4.646 50 5 JJBARN Cc1ccc(C(=O)NCC2CCCCC2)c(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000037554528 569794795 /nfs/dbraw/zinc/79/47/95/569794795.db2.gz VRYWNPHZBRNVDD-UHFFFAOYSA-N 0 0 450.583 4.988 50 5 JJBARN Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000037570563 569795793 /nfs/dbraw/zinc/79/57/93/569795793.db2.gz JRJYZXQRFOGSQW-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1cccn2cc(-c3ccc(NC(=O)CCCn4c(=O)oc5cc([N+](=O)[O-])ccc54)cc3)nc12 ZINC000040119353 569816672 /nfs/dbraw/zinc/81/66/72/569816672.db2.gz QELLPDHVLTXYHA-UHFFFAOYSA-N 0 0 471.473 4.545 50 5 JJBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N(Cc1cccnc1)c1ccc(Cl)cc1Cl ZINC000040122710 569816840 /nfs/dbraw/zinc/81/68/40/569816840.db2.gz JFBHDEIWBJRJCU-UHFFFAOYSA-N 0 0 487.343 4.980 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102760728 569821983 /nfs/dbraw/zinc/82/19/83/569821983.db2.gz DDQWRVUFIHYGNV-CCDWMCETSA-N 0 0 487.512 4.825 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000102761684 569822368 /nfs/dbraw/zinc/82/23/68/569822368.db2.gz XFPFRSWGFYOUEZ-BHIFYINESA-N 0 0 463.877 4.608 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102766361 569823022 /nfs/dbraw/zinc/82/30/22/569823022.db2.gz BFURDYFRTOVTEE-XPWALMASSA-N 0 0 493.903 4.698 50 5 JJBARN O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n21 ZINC000103256558 569834079 /nfs/dbraw/zinc/83/40/79/569834079.db2.gz CHZPDIPRSMTWQD-UHFFFAOYSA-N 0 0 499.962 4.828 50 5 JJBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 ZINC000106851512 569855837 /nfs/dbraw/zinc/85/58/37/569855837.db2.gz CEVUPOXUIMDALX-SFHVURJKSA-N 0 0 491.567 4.899 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000136048810 569864559 /nfs/dbraw/zinc/86/45/59/569864559.db2.gz RYZYEFDVPIMKHC-CCDWMCETSA-N 0 0 465.465 4.799 50 5 JJBARN CN(C=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccccc1 ZINC000136521931 569864587 /nfs/dbraw/zinc/86/45/87/569864587.db2.gz ZCZIAVVLKZYXKV-UHFFFAOYSA-N 0 0 463.362 4.825 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000137907493 569865464 /nfs/dbraw/zinc/86/54/64/569865464.db2.gz WHVBULNDXWUSGW-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169681593 569870844 /nfs/dbraw/zinc/87/08/44/569870844.db2.gz KIPUMXROAUPTAD-BWKNWUBXSA-N 0 0 494.954 4.571 50 5 JJBARN O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000215714534 569877545 /nfs/dbraw/zinc/87/75/45/569877545.db2.gz ZVGIZGZOCUEZAK-RGEXLXHISA-N 0 0 471.391 4.903 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000226989901 570039734 /nfs/dbraw/zinc/03/97/34/570039734.db2.gz SZNGISRRWCCVBE-IRFCIJBXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000229876191 570041642 /nfs/dbraw/zinc/04/16/42/570041642.db2.gz BNRPMTUMQDZPAK-PWRODBHTSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000230003394 570043341 /nfs/dbraw/zinc/04/33/41/570043341.db2.gz YIGHDGQXVNRDNI-YCAMKHIRSA-N 0 0 499.910 4.647 50 5 JJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000239284874 570050171 /nfs/dbraw/zinc/05/01/71/570050171.db2.gz CHRJHEBVQLQVCU-RDPSFJRHSA-N 0 0 476.445 4.763 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000245245178 570058847 /nfs/dbraw/zinc/05/88/47/570058847.db2.gz BFURDYFRTOVTEE-DNVJHFABSA-N 0 0 493.903 4.698 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4Cl)[C@H]3C2=O)cc1 ZINC000245245199 570058878 /nfs/dbraw/zinc/05/88/78/570058878.db2.gz BOPVQJYHDXWSQO-YPAWHYETSA-N 0 0 463.877 4.608 50 5 JJBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248121479 570074441 /nfs/dbraw/zinc/07/44/41/570074441.db2.gz RVJVYDUKCZRLAQ-UKILVPOCSA-N 0 0 460.509 4.549 50 5 JJBARN O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250247415 570079082 /nfs/dbraw/zinc/07/90/82/570079082.db2.gz NFVPIUHZQRUORL-KWNHSTDBSA-N 0 0 488.931 4.552 50 5 JJBARN COc1ccc(C(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)cc1[N+](=O)[O-] ZINC000257173510 570107281 /nfs/dbraw/zinc/10/72/81/570107281.db2.gz PHEMKIVQGJIYNG-UHFFFAOYSA-N 0 0 451.426 4.924 50 5 JJBARN CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O ZINC000000677054 193892770 /nfs/dbraw/zinc/89/27/70/193892770.db2.gz XXEWNBKYMKWLNH-CHHVJCJISA-N 0 0 465.245 4.570 50 5 JJBARN C[C@H](Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)Nc1ccccc1 ZINC000000976355 193994939 /nfs/dbraw/zinc/99/49/39/193994939.db2.gz VKSFZWGWMVEQCY-KRWDZBQOSA-N 0 0 475.530 4.874 50 5 JJBARN COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000001028308 194005500 /nfs/dbraw/zinc/00/55/00/194005500.db2.gz ASACENDAENEAJQ-UHFFFAOYSA-N 0 0 457.368 4.584 50 5 JJBARN COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl ZINC000001031353 194005742 /nfs/dbraw/zinc/00/57/42/194005742.db2.gz HGZDQHBCYMBITF-UHFFFAOYSA-N 0 0 493.097 4.643 50 5 JJBARN Cc1cc(I)ccc1NC(=O)[C@H]1CCCN1Sc1ccccc1[N+](=O)[O-] ZINC000001023017 194004596 /nfs/dbraw/zinc/00/45/96/194004596.db2.gz HYYBNQALAIBMHY-MRXNPFEDSA-N 0 0 483.331 4.618 50 5 JJBARN Cc1ccccc1CN1c2ccc(Cl)cc2[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001070009 194015884 /nfs/dbraw/zinc/01/58/84/194015884.db2.gz HTYCPKMTXREPRT-XMMPIXPASA-N 0 0 450.878 4.564 50 5 JJBARN COc1ccc(-c2c(C)oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3c2=O)cc1OC ZINC000001097531 194023726 /nfs/dbraw/zinc/02/37/26/194023726.db2.gz LGMKBCJDEQDZNE-UHFFFAOYSA-N 0 0 461.426 4.913 50 5 biogenic JJBARN O=C(OCc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000001121527 194034030 /nfs/dbraw/zinc/03/40/30/194034030.db2.gz BWKNZQBVVYSMCD-UHFFFAOYSA-N 0 0 481.258 4.515 50 5 JJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000001144367 194046645 /nfs/dbraw/zinc/04/66/45/194046645.db2.gz OELQAWFMKSFBJD-UHFFFAOYSA-N 0 0 471.469 4.804 50 5 JJBARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001132439 194040096 /nfs/dbraw/zinc/04/00/96/194040096.db2.gz PVIGYIBEVRFFGB-UHFFFAOYSA-N 0 0 455.820 4.758 50 5 JJBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000001135951 194042006 /nfs/dbraw/zinc/04/20/06/194042006.db2.gz OSLDXASARAIDBG-UHFFFAOYSA-N 0 0 452.422 4.906 50 5 JJBARN COC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001140808 194044645 /nfs/dbraw/zinc/04/46/45/194044645.db2.gz GYFBZKXLZJZCLF-UHFFFAOYSA-N 0 0 453.838 4.539 50 5 JJBARN CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Br)cc1 ZINC000001151249 194050660 /nfs/dbraw/zinc/05/06/60/194050660.db2.gz SRSCTHCIRDFJFB-AVRDEDQJSA-N 0 0 474.307 4.830 50 5 JJBARN O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001170809 194059571 /nfs/dbraw/zinc/05/95/71/194059571.db2.gz QFIBPWHAZFRDRM-JOCHJYFZSA-N 0 0 474.498 4.663 50 5 JJBARN O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)Nc1ccccc1F ZINC000001157092 194052876 /nfs/dbraw/zinc/05/28/76/194052876.db2.gz YGXIUBSYAFNVTP-YBFXNURJSA-N 0 0 467.434 4.669 50 5 JJBARN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(I)ccc1Cl ZINC000001179752 194062782 /nfs/dbraw/zinc/06/27/82/194062782.db2.gz AGUNAUVLKKBVQO-UHFFFAOYSA-N 0 0 496.113 4.633 50 5 JJBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)N(C(C)=O)c1ccccc1-2 ZINC000001184934 194064080 /nfs/dbraw/zinc/06/40/80/194064080.db2.gz FGHIXTCQUPZQLL-JOCHJYFZSA-N 0 0 475.486 4.873 50 5 JJBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1Cl ZINC000001186457 194064737 /nfs/dbraw/zinc/06/47/37/194064737.db2.gz WDIQNLYYBRUJNS-QGZVFWFLSA-N 0 0 479.718 4.586 50 5 JJBARN Cc1c(N2C(=O)S/C(=C\C(Cl)=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000001248135 194079610 /nfs/dbraw/zinc/07/96/10/194079610.db2.gz BSPZJTFMGUMBOP-DFQGPDHMSA-N 0 0 496.932 4.756 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001283827 194081548 /nfs/dbraw/zinc/08/15/48/194081548.db2.gz JRFSHHLPTAEDLE-LJQANCHMSA-N 0 0 485.953 4.984 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001283826 194081600 /nfs/dbraw/zinc/08/16/00/194081600.db2.gz JRFSHHLPTAEDLE-IBGZPJMESA-N 0 0 485.953 4.984 50 5 JJBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000001309977 194083391 /nfs/dbraw/zinc/08/33/91/194083391.db2.gz PXHONWOZFSBZBO-NRFANRHFSA-N 0 0 486.347 4.897 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001446581 194122494 /nfs/dbraw/zinc/12/24/94/194122494.db2.gz ZQICKCCOKDOHIB-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1 ZINC000001446596 194122770 /nfs/dbraw/zinc/12/27/70/194122770.db2.gz ZJFJSWKMJGGKKM-MRXNPFEDSA-N 0 0 475.785 4.624 50 5 JJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O ZINC000001880370 194151949 /nfs/dbraw/zinc/15/19/49/194151949.db2.gz ZTQJOJLRIZZMEJ-QFIPXVFZSA-N 0 0 450.491 4.678 50 5 JJBARN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000001900827 194153934 /nfs/dbraw/zinc/15/39/34/194153934.db2.gz WSAWBPJTBPEGHV-QGZVFWFLSA-N 0 0 468.878 4.518 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000002982198 194194234 /nfs/dbraw/zinc/19/42/34/194194234.db2.gz KZOCTMRTSBHCRH-UHFFFAOYSA-N 0 0 484.921 4.636 50 5 JJBARN COc1cccc(NC(=O)CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn32)c1 ZINC000002969097 194186858 /nfs/dbraw/zinc/18/68/58/194186858.db2.gz NDLOLPOEURMCCI-UHFFFAOYSA-N 0 0 486.513 4.592 50 5 JJBARN CCOC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000002969705 194187280 /nfs/dbraw/zinc/18/72/80/194187280.db2.gz PXPDWUOJDANQTK-UHFFFAOYSA-N 0 0 475.526 4.822 50 5 JJBARN O=C(CCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl ZINC000002983863 194195042 /nfs/dbraw/zinc/19/50/42/194195042.db2.gz DEEIAQMUGVNOGG-UHFFFAOYSA-N 0 0 459.669 4.700 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(F)c1)CC2 ZINC000003006310 194200947 /nfs/dbraw/zinc/20/09/47/194200947.db2.gz KFIJYWQKSABVPS-QFIPXVFZSA-N 0 0 466.465 4.570 50 5 JJBARN CCOC(CNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)OCC ZINC000003021404 194208863 /nfs/dbraw/zinc/20/88/63/194208863.db2.gz AZGYJZCOKFAGLG-UHFFFAOYSA-N 0 0 469.357 4.637 50 5 JJBARN Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000003078074 194224373 /nfs/dbraw/zinc/22/43/73/194224373.db2.gz BJKOOGKZGYRDRZ-UHFFFAOYSA-N 0 0 468.354 4.559 50 5 JJBARN O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003183977 194235762 /nfs/dbraw/zinc/23/57/62/194235762.db2.gz BDTISXSDDFGUPE-AWEZNQCLSA-N 0 0 468.080 4.695 50 5 JJBARN Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000003231135 194246056 /nfs/dbraw/zinc/24/60/56/194246056.db2.gz HDQHVMYXKWNHLH-KRWDZBQOSA-N 0 0 465.531 4.604 50 5 JJBARN CSc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003256586 194253680 /nfs/dbraw/zinc/25/36/80/194253680.db2.gz VIIZRUGTVPPBQV-GOSISDBHSA-N 0 0 457.895 4.902 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C(=C/c1ccc(F)cc1)c1cccs1 ZINC000003256818 194253682 /nfs/dbraw/zinc/25/36/82/194253682.db2.gz KLRFGKMFZPANTC-QCUKBLKESA-N 0 0 470.478 4.915 50 5 JJBARN C[C@H](OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003293649 194268589 /nfs/dbraw/zinc/26/85/89/194268589.db2.gz WPACZVNEZPGBQX-NSHDSACASA-N 0 0 476.308 4.665 50 5 aggregator JJBARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000003326397 194283501 /nfs/dbraw/zinc/28/35/01/194283501.db2.gz YYLCMNCLMWKZKM-HXUWFJFHSA-N 0 0 470.934 4.914 50 5 JJBARN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000003326399 194283522 /nfs/dbraw/zinc/28/35/22/194283522.db2.gz YYLCMNCLMWKZKM-FQEVSTJZSA-N 0 0 470.934 4.914 50 5 JJBARN COc1cc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000003341046 194290549 /nfs/dbraw/zinc/29/05/49/194290549.db2.gz YBOBJXXGVXAUII-QHCPKHFHSA-N 0 0 464.474 4.766 50 5 JJBARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003431283 194322117 /nfs/dbraw/zinc/32/21/17/194322117.db2.gz DFKZMNRCCHWYHZ-VOTSOKGWSA-N 0 0 473.844 4.505 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 ZINC000003437254 194324341 /nfs/dbraw/zinc/32/43/41/194324341.db2.gz MOEUWNPYLFGKNT-UHFFFAOYSA-N 0 0 452.536 4.849 50 5 JJBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Sc2nnc3ccccn32)c([N+](=O)[O-])c1 ZINC000003444183 194326367 /nfs/dbraw/zinc/32/63/67/194326367.db2.gz NDRPXOHVVYLYHI-UHFFFAOYSA-N 0 0 480.575 4.775 50 5 JJBARN O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003447605 194327738 /nfs/dbraw/zinc/32/77/38/194327738.db2.gz MPNRGMNNSWOOKW-UHFFFAOYSA-N 0 0 480.937 4.681 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000003467922 194331144 /nfs/dbraw/zinc/33/11/44/194331144.db2.gz XXLOROMBSQAYJC-AWEZNQCLSA-N 0 0 461.430 4.596 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000003467927 194331148 /nfs/dbraw/zinc/33/11/48/194331148.db2.gz XXLOROMBSQAYJC-CQSZACIVSA-N 0 0 461.430 4.596 50 5 JJBARN CCN(c1cccc(C)c1)[C@@H](C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003614484 194340859 /nfs/dbraw/zinc/34/08/59/194340859.db2.gz HGAZVQWDLSGUKZ-XMMPIXPASA-N 0 0 463.490 4.847 50 5 aggregator JJBARN COc1ccc(-c2nc3ccccc3n3c(-c4ccc(C)cc4)c4c(c23)n(C)c(=O)n(C)c4=O)cc1 ZINC000003644469 194347930 /nfs/dbraw/zinc/34/79/30/194347930.db2.gz APEAUGZXZMLUNG-UHFFFAOYSA-N 0 0 476.536 4.689 50 5 JJBARN Cc1cccc(-c2c3c(c4c(Cc5ccccc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)c1 ZINC000003644480 194348082 /nfs/dbraw/zinc/34/80/82/194348082.db2.gz YNGLHDZUCNVGMW-UHFFFAOYSA-N 0 0 460.537 4.604 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1Cl ZINC000003878100 194366067 /nfs/dbraw/zinc/36/60/67/194366067.db2.gz PWFSYTKCMSJTQO-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000004017378 194370305 /nfs/dbraw/zinc/37/03/05/194370305.db2.gz FOWMOMRQESHFAI-AWEZNQCLSA-N 0 0 455.795 4.664 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1[N+](=O)[O-] ZINC000004109822 194379100 /nfs/dbraw/zinc/37/91/00/194379100.db2.gz JONIRKXZWCRDGR-UHFFFAOYSA-N 0 0 482.484 4.739 50 5 JJBARN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000004109836 194379130 /nfs/dbraw/zinc/37/91/30/194379130.db2.gz HXMYZGCVWCIHQP-UHFFFAOYSA-N 0 0 472.876 4.994 50 5 JJBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000008385468 194439092 /nfs/dbraw/zinc/43/90/92/194439092.db2.gz NMJUOBYIHXYVEF-UHFFFAOYSA-N 0 0 464.953 4.865 50 5 JJBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000008444557 194449849 /nfs/dbraw/zinc/44/98/49/194449849.db2.gz ZGLUFXJSEQDEAI-DEOSSOPVSA-N 0 0 473.514 4.689 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000009008857 194503280 /nfs/dbraw/zinc/50/32/80/194503280.db2.gz JDXKMPQZTCHOQC-XMMPIXPASA-N 0 0 473.464 4.758 50 5 JJBARN O=C(CSc1nncn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 ZINC000009119477 194543158 /nfs/dbraw/zinc/54/31/58/194543158.db2.gz ZMMNHTYHCBTBFT-UHFFFAOYSA-N 0 0 464.482 4.789 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009159326 194575848 /nfs/dbraw/zinc/57/58/48/194575848.db2.gz IMXSWBIGZWYZSW-QGZVFWFLSA-N 0 0 498.314 4.978 50 5 JJBARN O=C(COc1ccc(Br)cc1Br)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009128065 194555670 /nfs/dbraw/zinc/55/56/70/194555670.db2.gz AEPTWAAYELZBDG-UHFFFAOYSA-N 0 0 464.497 4.791 50 5 JJBARN CCOc1ccccc1Nc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000009221248 194606436 /nfs/dbraw/zinc/60/64/36/194606436.db2.gz JNGIZBPRHWDNQP-UHFFFAOYSA-N 0 0 456.509 4.931 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000009224338 194611119 /nfs/dbraw/zinc/61/11/19/194611119.db2.gz SUDQQJYPVFEBPG-UHFFFAOYSA-N 0 0 464.478 4.817 50 5 JJBARN Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3cccc(Br)c3)nc21 ZINC000009327931 194693111 /nfs/dbraw/zinc/69/31/11/194693111.db2.gz HIRNSPYAHXNTOY-UHFFFAOYSA-N 0 0 486.369 4.921 50 5 JJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000009673309 194878868 /nfs/dbraw/zinc/87/88/68/194878868.db2.gz PRBVPPKQWQVWMG-UHFFFAOYSA-N 0 0 471.732 4.724 50 5 JJBARN O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009805344 194971005 /nfs/dbraw/zinc/97/10/05/194971005.db2.gz JWTBFMHYEWYGKL-UHFFFAOYSA-N 0 0 479.139 4.556 50 5 JJBARN CC1CCC(NC(=O)CCCc2nnc3n4nc(-c5ccccc5)nc4c4ccccc4n23)CC1 ZINC000009860262 195000670 /nfs/dbraw/zinc/00/06/70/195000670.db2.gz QELLGIBJQLTMQN-UHFFFAOYSA-N 0 0 467.577 4.610 50 5 JJBARN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009891998 195015671 /nfs/dbraw/zinc/01/56/71/195015671.db2.gz LPSJVDXNYYAPAZ-UHFFFAOYSA-N 0 0 451.489 4.869 50 5 JJBARN Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000009883109 195011430 /nfs/dbraw/zinc/01/14/30/195011430.db2.gz XZQRKPXTVDWAAQ-QGZVFWFLSA-N 0 0 487.969 4.725 50 5 JJBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012599871 195045016 /nfs/dbraw/zinc/04/50/16/195045016.db2.gz XDYKQLWIVQKONS-UHFFFAOYSA-N 0 0 481.530 4.589 50 5 JJBARN O=C(/C=C/c1ccc2c(c1)OCO2)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000012619432 195056148 /nfs/dbraw/zinc/05/61/48/195056148.db2.gz YRVAKNLFDFQICI-GULCCPCXSA-N 0 0 480.860 4.913 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000012621067 195056916 /nfs/dbraw/zinc/05/69/16/195056916.db2.gz VOGGHIOGXNFDHB-UHFFFAOYSA-N 0 0 478.358 4.687 50 5 JJBARN Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000012653622 195077375 /nfs/dbraw/zinc/07/73/75/195077375.db2.gz CFXZVGIRFJZKMT-RUZDIDTESA-N 0 0 494.507 4.865 50 5 JJBARN Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2n1 ZINC000012651379 195076270 /nfs/dbraw/zinc/07/62/70/195076270.db2.gz RBRRBVMVOWETKK-UHFFFAOYSA-N 0 0 462.289 4.814 50 5 JJBARN CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c1CC ZINC000012652094 195076433 /nfs/dbraw/zinc/07/64/33/195076433.db2.gz MZENEHJJBZIEGT-UHFFFAOYSA-N 0 0 465.506 4.770 50 5 JJBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3F)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000012845956 195152334 /nfs/dbraw/zinc/15/23/34/195152334.db2.gz SSKSUVSDLMLMAG-UHFFFAOYSA-N 0 0 475.408 4.806 50 5 JJBARN CCN1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000012855104 195157095 /nfs/dbraw/zinc/15/70/95/195157095.db2.gz KKINLUQWXSTNAP-UHFFFAOYSA-N 0 0 471.989 4.633 50 5 JJBARN COc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 ZINC000012855116 195157124 /nfs/dbraw/zinc/15/71/24/195157124.db2.gz OMVMLWOKGHFHQX-UHFFFAOYSA-N 0 0 464.478 4.691 50 5 JJBARN O=C(c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020728611 195208817 /nfs/dbraw/zinc/20/88/17/195208817.db2.gz SSMXXJKIGKUZLM-JJIBRWJFSA-N 0 0 486.553 4.643 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3cccs3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662703 195196347 /nfs/dbraw/zinc/19/63/47/195196347.db2.gz CRFVLLQJNOVDDW-VOSMRYOYSA-N 0 0 470.528 4.556 50 5 JJBARN O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Br ZINC000020847247 195230061 /nfs/dbraw/zinc/23/00/61/195230061.db2.gz WPZKRFMNYPUBQY-UHFFFAOYSA-N 0 0 484.715 4.948 50 5 JJBARN Cc1ccc(Cl)cc1N1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O ZINC000021117404 195278987 /nfs/dbraw/zinc/27/89/87/195278987.db2.gz AZJLHUPNRLULRE-UHFFFAOYSA-N 0 0 457.895 4.892 50 5 JJBARN CN(CC(=O)N1CCc2sccc2[C@H]1c1cccs1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057442527 195342220 /nfs/dbraw/zinc/34/22/20/195342220.db2.gz AEHPYJYMEUZFMU-NRFANRHFSA-N 0 0 461.996 4.977 50 5 JJBARN COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)oc1ccccc12 ZINC000058219018 195373983 /nfs/dbraw/zinc/37/39/83/195373983.db2.gz BOKQNHQJHMNFNQ-QGZVFWFLSA-N 0 0 474.517 4.652 50 5 JJBARN COCCNC(=O)C[C@H](c1cn(Cc2ccc(OC)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000096275870 130012843 /nfs/dbraw/zinc/01/28/43/130012843.db2.gz JFLTVHCBEUTCDC-VWLOTQADSA-N 0 0 487.556 4.891 50 5 JJBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096278934 130021682 /nfs/dbraw/zinc/02/16/82/130021682.db2.gz RVKYCJCFPMVDDW-HXUWFJFHSA-N 0 0 486.528 4.994 50 5 JJBARN CCCCN1c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2S(=O)(=O)N=C1c1cccc(C)c1 ZINC000096294336 130049226 /nfs/dbraw/zinc/04/92/26/130049226.db2.gz YTTWMGJCJQJUFM-UHFFFAOYSA-N 0 0 492.557 4.911 50 5 JJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000012381401 518979840 /nfs/dbraw/zinc/97/98/40/518979840.db2.gz GOTMKWFIXPOEEL-HNNXBMFYSA-N 0 0 470.595 4.759 50 5 JJBARN CC(C)NC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(Cc1ccccc1)c2=O ZINC000033074142 519718186 /nfs/dbraw/zinc/71/81/86/519718186.db2.gz RCOPARKPLAUJGX-UHFFFAOYSA-N 0 0 488.569 4.784 50 5 JJBARN CC(C)COc1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1 ZINC000016728987 519762067 /nfs/dbraw/zinc/76/20/67/519762067.db2.gz YBVOWDSJDJQPGI-LPYMAVHISA-N 0 0 488.525 4.569 50 5 JJBARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000016361610 520493062 /nfs/dbraw/zinc/49/30/62/520493062.db2.gz DCGINFZRVDKEAO-LJQANCHMSA-N 0 0 495.410 4.606 50 5 JJBARN CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002409442 520785415 /nfs/dbraw/zinc/78/54/15/520785415.db2.gz WJUPWKCVNUFNRH-JOCHJYFZSA-N 0 0 479.554 4.616 50 5 JJBARN CC1CCN(c2ccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000014070728 521038379 /nfs/dbraw/zinc/03/83/79/521038379.db2.gz CNJXLYAKFIFGAU-UHFFFAOYSA-N 0 0 458.946 4.573 50 5 JJBARN CCCCc1nnc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)s1 ZINC000022742752 521325356 /nfs/dbraw/zinc/32/53/56/521325356.db2.gz WUKZWKDVHHBKSZ-UHFFFAOYSA-N 0 0 462.535 4.823 50 5 JJBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C)c([N+](=O)[O-])c5C)nc4c23)C1 ZINC000002799843 521366820 /nfs/dbraw/zinc/36/68/20/521366820.db2.gz WIQQDNDQGUVFFN-AWEZNQCLSA-N 0 0 453.572 4.650 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)CC)c3=O)cc1 ZINC000002404687 521461486 /nfs/dbraw/zinc/46/14/86/521461486.db2.gz CPERZUFLBGXHCG-OAHLLOKOSA-N 0 0 455.518 4.740 50 5 JJBARN COc1cc(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c([N+](=O)[O-])cc1OC(F)F ZINC000014023322 522497940 /nfs/dbraw/zinc/49/79/40/522497940.db2.gz ASJMQKHTPLLMGY-UHFFFAOYSA-N 0 0 486.427 4.838 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br ZINC000016045549 522981219 /nfs/dbraw/zinc/98/12/19/522981219.db2.gz FMMWCAQUDUBDIM-SECBINFHSA-N 0 0 474.105 4.534 50 5 JJBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016227033 523231314 /nfs/dbraw/zinc/23/13/14/523231314.db2.gz WOIIJLJYSBGKRV-UHFFFAOYSA-N 0 0 490.541 4.969 50 5 JJBARN CN(Cc1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000008685115 523305044 /nfs/dbraw/zinc/30/50/44/523305044.db2.gz CIUXZABXCCLQKZ-UHFFFAOYSA-N 0 0 458.367 4.713 50 5 aggregator JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)cc2)c(Cl)c1 ZINC000027521578 523617965 /nfs/dbraw/zinc/61/79/65/523617965.db2.gz YVTFRAHDQCYRMF-LPYMAVHISA-N 0 0 465.893 4.975 50 5 JJBARN CCc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008836332 523867401 /nfs/dbraw/zinc/86/74/01/523867401.db2.gz NDMIMKNDKLPYLR-UHFFFAOYSA-N 0 0 454.486 4.931 50 5 JJBARN Cc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000013946358 524169389 /nfs/dbraw/zinc/16/93/89/524169389.db2.gz WDDGIVWFOMOTQB-UHFFFAOYSA-N 0 0 484.965 4.833 50 5 JJBARN COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000014166441 524364980 /nfs/dbraw/zinc/36/49/80/524364980.db2.gz QPNWRGIAHFPICM-UHFFFAOYSA-N 0 0 497.573 4.869 50 5 JJBARN COc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247733 524370122 /nfs/dbraw/zinc/37/01/22/524370122.db2.gz WIWUPEWLIQMFPB-KRWDZBQOSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000008687599 524475417 /nfs/dbraw/zinc/47/54/17/524475417.db2.gz QALIABISMNIWOW-UHFFFAOYSA-N 0 0 478.457 4.541 50 5 aggregator JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000002884690 524484176 /nfs/dbraw/zinc/48/41/76/524484176.db2.gz VIQFOMQWIREQCF-XMMPIXPASA-N 0 0 450.878 4.564 50 5 JJBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C2CCCCC2)cc1Cl ZINC000016448935 525011955 /nfs/dbraw/zinc/01/19/55/525011955.db2.gz ZRVTUAMZOWHPMF-UHFFFAOYSA-N 0 0 495.985 4.527 50 5 JJBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016362571 525048177 /nfs/dbraw/zinc/04/81/77/525048177.db2.gz PFTUANWBRLWJLK-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)c2ccccc2Br)s1 ZINC000002812782 525464092 /nfs/dbraw/zinc/46/40/92/525464092.db2.gz FSJKFEFXZMTSND-UHFFFAOYSA-N 0 0 481.353 4.762 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=S)N[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl ZINC000004558647 525569975 /nfs/dbraw/zinc/56/99/75/525569975.db2.gz KFQQBSCPTZKXGH-HNNXBMFYSA-N 0 0 491.784 4.812 50 5 JJBARN Cc1ccc(C(=O)N2CCN([C@H](C(=O)Nc3ccc(Cl)cc3)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036311272 526112608 /nfs/dbraw/zinc/11/26/08/526112608.db2.gz QRJYUCHHEPHRFV-QHCPKHFHSA-N 0 0 484.984 4.512 50 5 JJBARN COc1cccc(N(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c2nc3ccccc3s2)c1 ZINC000012512446 526136759 /nfs/dbraw/zinc/13/67/59/526136759.db2.gz ZBILTCODBLOJBO-UHFFFAOYSA-N 0 0 464.503 4.999 50 5 JJBARN Cc1ccc2nc(COC(=O)C3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cn2c1 ZINC000016670261 526250094 /nfs/dbraw/zinc/25/00/94/526250094.db2.gz ZYBBQCPXBHUJJD-UHFFFAOYSA-N 0 0 462.428 4.530 50 5 JJBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)n1 ZINC000044086077 526385157 /nfs/dbraw/zinc/38/51/57/526385157.db2.gz KTJVJAFSFMFGMG-UHFFFAOYSA-N 0 0 451.533 4.943 50 5 JJBARN O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000008826323 526431198 /nfs/dbraw/zinc/43/11/98/526431198.db2.gz AKFRAQLYILQKBO-UHFFFAOYSA-N 0 0 487.310 4.755 50 5 JJBARN O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(I)c1 ZINC000016476483 526433096 /nfs/dbraw/zinc/43/30/96/526433096.db2.gz DKKZFFNACKYBFD-HXUWFJFHSA-N 0 0 487.249 4.980 50 5 JJBARN O=C(c1cccs1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000043572276 526839017 /nfs/dbraw/zinc/83/90/17/526839017.db2.gz JBMAJIRBABAZQR-UQWVPHONSA-N 0 0 495.557 4.614 50 5 JJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008855058 526849016 /nfs/dbraw/zinc/84/90/16/526849016.db2.gz MVZDVDKOXKQGDM-UHFFFAOYSA-N 0 0 461.305 4.827 50 5 in-vivo JJBARN O=C(CSc1nnc(-c2ccco2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000014945368 527080152 /nfs/dbraw/zinc/08/01/52/527080152.db2.gz PIERYNMVCAMDAW-UHFFFAOYSA-N 0 0 455.883 4.820 50 5 JJBARN O=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2ccccc2c1 ZINC000002999992 527086433 /nfs/dbraw/zinc/08/64/33/527086433.db2.gz LGHORHHREYYQPJ-UHFFFAOYSA-N 0 0 450.501 4.827 50 5 JJBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027521875 527191283 /nfs/dbraw/zinc/19/12/83/527191283.db2.gz BSDBTAPOZMDUAD-JAIQZWGSSA-N 0 0 457.820 4.936 50 5 JJBARN O=C(C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)F ZINC000015913366 527193197 /nfs/dbraw/zinc/19/31/97/527193197.db2.gz GHUDAOZMVGXYCE-SSEXGKCCSA-N 0 0 472.388 4.972 50 5 JJBARN O=C(Nc1ccc(F)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521662 527198821 /nfs/dbraw/zinc/19/88/21/527198821.db2.gz VATCIIGBNDPXBK-DEDYPNTBSA-N 0 0 484.281 4.906 50 5 JJBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc3oc4ccccc4c3c2)c(Cl)c1 ZINC000016525530 527364116 /nfs/dbraw/zinc/36/41/16/527364116.db2.gz ZMYDTXPRIXZQGC-UHFFFAOYSA-N 0 0 459.911 4.928 50 5 JJBARN O=C(NC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)c(Cl)c1Cl ZINC000020421216 527458743 /nfs/dbraw/zinc/45/87/43/527458743.db2.gz MEMBXXXTNKZQDU-UHFFFAOYSA-N 0 0 472.716 4.515 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(C)c(C)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017052679 527549452 /nfs/dbraw/zinc/54/94/52/527549452.db2.gz GOYMONSCFLWMAL-UHFFFAOYSA-N 0 0 491.525 4.758 50 5 JJBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000016450589 527605164 /nfs/dbraw/zinc/60/51/64/527605164.db2.gz DOTSKMAOTJWJLR-JXMROGBWSA-N 0 0 453.882 4.997 50 5 JJBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009122086 527631973 /nfs/dbraw/zinc/63/19/73/527631973.db2.gz AIQOLHXZFQDCTK-JLHYYAGUSA-N 0 0 468.557 4.520 50 5 JJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1Cl ZINC000000678503 553751796 /nfs/dbraw/zinc/75/17/96/553751796.db2.gz MKILVUNGULKIOM-UHFFFAOYSA-N 0 0 467.869 4.560 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 ZINC000000871702 553810028 /nfs/dbraw/zinc/81/00/28/553810028.db2.gz OOLQKTQRBFXIOS-QHCPKHFHSA-N 0 0 458.474 4.723 50 5 biogenic JJBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000991310 553895381 /nfs/dbraw/zinc/89/53/81/553895381.db2.gz VWIMCTNOGCOOEA-UHFFFAOYSA-N 0 0 483.274 4.649 50 5 JJBARN Cc1ccc(C(=O)Nc2cc3cc(Br)cc(Br)c3oc2=O)cc1[N+](=O)[O-] ZINC000000993782 553896637 /nfs/dbraw/zinc/89/66/37/553896637.db2.gz RFSXAHZRKGBARS-UHFFFAOYSA-N 0 0 482.084 4.787 50 5 JJBARN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2C)c1C ZINC000001060533 553902467 /nfs/dbraw/zinc/90/24/67/553902467.db2.gz PMEPPZPDVURBHC-UHFFFAOYSA-N 0 0 453.520 4.882 50 5 JJBARN O=C(NCc1cccnc1)c1c2c(sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCCC2 ZINC000001121017 553911498 /nfs/dbraw/zinc/91/14/98/553911498.db2.gz LRNVLZWMFLJTJX-UHFFFAOYSA-N 0 0 470.938 4.766 50 5 JJBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Br ZINC000001862693 553998061 /nfs/dbraw/zinc/99/80/61/553998061.db2.gz SVAXQYXWAMFNSG-UHFFFAOYSA-N 0 0 493.364 4.616 50 5 JJBARN O=C(Nc1cc(O)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002056199 554013986 /nfs/dbraw/zinc/01/39/86/554013986.db2.gz HJLZVBATMWYJFP-UHFFFAOYSA-N 0 0 483.815 4.996 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1[N+](=O)[O-] ZINC000002064380 554019413 /nfs/dbraw/zinc/01/94/13/554019413.db2.gz IXWNMEHROJVIHF-UHFFFAOYSA-N 0 0 493.364 4.616 50 5 JJBARN O=C(CCSCCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002086074 554031686 /nfs/dbraw/zinc/03/16/86/554031686.db2.gz OIDTXYHICFZHIK-UHFFFAOYSA-N 0 0 487.321 4.900 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000002101330 554042586 /nfs/dbraw/zinc/04/25/86/554042586.db2.gz NTFKBTSKXIWLRP-UHFFFAOYSA-N 0 0 467.503 4.575 50 5 JJBARN CCCOC(=O)c1c(C)c(C(=O)OCC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002101696 554042953 /nfs/dbraw/zinc/04/29/53/554042953.db2.gz XPBLTOIZLSMSCA-UHFFFAOYSA-N 0 0 454.888 4.614 50 5 JJBARN CCCOC(=O)c1c(C)c(C(=O)OCC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000002101750 554042969 /nfs/dbraw/zinc/04/29/69/554042969.db2.gz AKVUVRDLRUUGMD-UHFFFAOYSA-N 0 0 454.888 4.614 50 5 JJBARN CCOC(=O)c1ccc(-n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)cc1 ZINC000002197434 554089947 /nfs/dbraw/zinc/08/99/47/554089947.db2.gz FFUGQJHLUYSQGP-UHFFFAOYSA-N 0 0 475.508 4.509 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2cccc(Br)c2)cc1 ZINC000002200340 554090755 /nfs/dbraw/zinc/09/07/55/554090755.db2.gz GKYJVVULJWGXEJ-UHFFFAOYSA-N 0 0 489.325 4.989 50 5 JJBARN COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)cc21 ZINC000002234181 554106990 /nfs/dbraw/zinc/10/69/90/554106990.db2.gz VVYACLMLCCTOHD-UHFFFAOYSA-N 0 0 464.268 4.794 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002256645 554119117 /nfs/dbraw/zinc/11/91/17/554119117.db2.gz KKDSESHPBMKPKG-UHFFFAOYSA-N 0 0 461.525 4.957 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c(=O)n1Cc1ccccc1 ZINC000002293138 554136542 /nfs/dbraw/zinc/13/65/42/554136542.db2.gz SVXFYYZTULTJFY-UHFFFAOYSA-N 0 0 461.525 4.903 50 5 JJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn([C@H](C)c2ccccc2)c3=O)cc1 ZINC000002321217 554147616 /nfs/dbraw/zinc/14/76/16/554147616.db2.gz ZVHJFFLIOADHMI-GOSISDBHSA-N 0 0 461.525 4.961 50 5 JJBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000002413733 554193526 /nfs/dbraw/zinc/19/35/26/554193526.db2.gz PKMIOMNOHYAUGX-UHFFFAOYSA-N 0 0 469.545 4.897 50 5 JJBARN O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002634360 554255228 /nfs/dbraw/zinc/25/52/28/554255228.db2.gz GXXDLQJUVYVECJ-UHFFFAOYSA-N 0 0 469.910 4.879 50 5 JJBARN CCn1c2ccccc2c2cc(NC(=O)c3ccc(Sc4nnnn4C)c([N+](=O)[O-])c3)ccc21 ZINC000002650795 554266741 /nfs/dbraw/zinc/26/67/41/554266741.db2.gz XZAGPEHOLONVQS-UHFFFAOYSA-N 0 0 473.518 4.650 50 5 JJBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1 ZINC000002685939 554282937 /nfs/dbraw/zinc/28/29/37/554282937.db2.gz CGTYTXQWWXYVGZ-NRFANRHFSA-N 0 0 457.820 4.710 50 5 JJBARN O=C(N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002688202 554284195 /nfs/dbraw/zinc/28/41/95/554284195.db2.gz HJEWSBOXLHYCKG-CQSZACIVSA-N 0 0 468.080 4.695 50 5 JJBARN Cc1nn(CCNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)c(C)c1[N+](=O)[O-] ZINC000002796588 554350747 /nfs/dbraw/zinc/35/07/47/554350747.db2.gz ZHXMOSVMIRBJEC-UHFFFAOYSA-N 0 0 463.321 4.724 50 5 JJBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5nc(C)c([N+](=O)[O-])c5C)nc4c23)C1 ZINC000002799831 554352727 /nfs/dbraw/zinc/35/27/27/554352727.db2.gz NJJFWOSLKPNOJS-HNNXBMFYSA-N 0 0 467.599 4.844 50 5 JJBARN O=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809191 554359341 /nfs/dbraw/zinc/35/93/41/554359341.db2.gz KHYCVJAJYVCKFB-UHFFFAOYSA-N 0 0 471.304 4.644 50 5 JJBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002844370 554375177 /nfs/dbraw/zinc/37/51/77/554375177.db2.gz TVZYOOADQXHIOT-UHFFFAOYSA-N 0 0 467.547 4.861 50 5 JJBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000002854504 554382263 /nfs/dbraw/zinc/38/22/63/554382263.db2.gz GVENISPTZZWASJ-UHFFFAOYSA-N 0 0 474.521 4.744 50 5 JJBARN O=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002864143 554390574 /nfs/dbraw/zinc/39/05/74/554390574.db2.gz JQCMWWDCZRHMHD-UHFFFAOYSA-N 0 0 483.274 4.649 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000002983740 554418929 /nfs/dbraw/zinc/41/89/29/554418929.db2.gz JYNASQFYDWMFGS-UHFFFAOYSA-N 0 0 462.487 4.929 50 5 JJBARN COc1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000003770822 554470197 /nfs/dbraw/zinc/47/01/97/554470197.db2.gz FBSPATZSKWCSHE-UHFFFAOYSA-N 0 0 490.497 4.729 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 ZINC000004792995 554480046 /nfs/dbraw/zinc/48/00/46/554480046.db2.gz KNQBYBSCXQFILA-RPBOFIJWSA-N 0 0 484.512 4.644 50 5 JJBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000006812415 554557945 /nfs/dbraw/zinc/55/79/45/554557945.db2.gz UTQHTPSDPWVJCR-UDWIEESQSA-N 0 0 463.471 4.838 50 5 JJBARN COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(F)cc1 ZINC000006862262 554559358 /nfs/dbraw/zinc/55/93/58/554559358.db2.gz NMNYJBBMWWLNBC-JAIQZWGSSA-N 0 0 462.433 4.974 50 5 JJBARN CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000006878384 554559748 /nfs/dbraw/zinc/55/97/48/554559748.db2.gz OWBKPLIGSSHRNA-UHFFFAOYSA-N 0 0 460.947 4.511 50 5 JJBARN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000008387306 554570246 /nfs/dbraw/zinc/57/02/46/554570246.db2.gz YMIKHXWCZNPXKP-WOJGMQOQSA-N 0 0 476.357 4.548 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000008398895 554573992 /nfs/dbraw/zinc/57/39/92/554573992.db2.gz VRHZVPCSDKLZDH-UHFFFAOYSA-N 0 0 451.395 4.584 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2c3ccccc3cc3ccccc32)C(=O)N2CCOCC2)cc1 ZINC000008400338 554575535 /nfs/dbraw/zinc/57/55/35/554575535.db2.gz WGCJDUOFIXZFTH-DIBXZPPDSA-N 0 0 450.538 4.931 50 5 JJBARN CC(C)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000008450150 554596202 /nfs/dbraw/zinc/59/62/02/554596202.db2.gz HSLVFRMIRFIYRC-QGZVFWFLSA-N 0 0 450.278 4.551 50 5 JJBARN CC(C)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000008450149 554596248 /nfs/dbraw/zinc/59/62/48/554596248.db2.gz HSLVFRMIRFIYRC-KRWDZBQOSA-N 0 0 450.278 4.551 50 5 JJBARN Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1-c1nc2ccccc2o1 ZINC000008590651 554602576 /nfs/dbraw/zinc/60/25/76/554602576.db2.gz GTVQYTRSIXCEIA-UHFFFAOYSA-N 0 0 458.474 4.800 50 5 JJBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc4c(c2)OCO4)c3=O)c1 ZINC000008741454 554643757 /nfs/dbraw/zinc/64/37/57/554643757.db2.gz JQKNLHPNVUPCSI-UHFFFAOYSA-N 0 0 475.508 4.677 50 5 JJBARN Cc1oc(-c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)N(C)Cc1cc(=O)[nH]c2ccccc12 ZINC000008742412 554645134 /nfs/dbraw/zinc/64/51/34/554645134.db2.gz FWXHCFOUJQPGFZ-UHFFFAOYSA-N 0 0 451.866 4.930 50 5 JJBARN C[C@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000008781018 554677995 /nfs/dbraw/zinc/67/79/95/554677995.db2.gz MONNMTHQEWTYCC-OAQYLSRUSA-N 0 0 494.617 4.539 50 5 JJBARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000008814641 554696695 /nfs/dbraw/zinc/69/66/95/554696695.db2.gz OMKOMBZKXRCQCI-LBPRGKRZSA-N 0 0 458.729 4.671 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1nccs1 ZINC000008827436 554717661 /nfs/dbraw/zinc/71/76/61/554717661.db2.gz VNXRUGGJNUHOAR-INIZCTEOSA-N 0 0 484.287 4.670 50 5 JJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008846143 554744379 /nfs/dbraw/zinc/74/43/79/554744379.db2.gz YHVIIKIXISDOSF-FQEVSTJZSA-N 0 0 492.285 4.917 50 5 JJBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000008871125 554766116 /nfs/dbraw/zinc/76/61/16/554766116.db2.gz GBYSSXCDSVBPIK-UHFFFAOYSA-N 0 0 462.897 4.891 50 5 JJBARN Cc1ccc(-c2nc(COC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cs2)cc1 ZINC000008882485 554777363 /nfs/dbraw/zinc/77/73/63/554777363.db2.gz FPIVVXSIVHZWFM-UHFFFAOYSA-N 0 0 467.532 4.663 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1S(=O)(=O)c1ccccc1 ZINC000008884100 554778609 /nfs/dbraw/zinc/77/86/09/554778609.db2.gz BTGYVIMRTZDWCV-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H](/C=C/c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC ZINC000008892140 554780342 /nfs/dbraw/zinc/78/03/42/554780342.db2.gz ODFYNEHUMNTCFD-KHDCZEMKSA-N 0 0 471.893 4.503 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000008923544 554820649 /nfs/dbraw/zinc/82/06/49/554820649.db2.gz QSODWOGCCQXMPF-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000009008978 554862973 /nfs/dbraw/zinc/86/29/73/554862973.db2.gz MJFIRZAJFSRVKZ-UHFFFAOYSA-N 0 0 486.359 4.871 50 5 JJBARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000009035964 554868814 /nfs/dbraw/zinc/86/88/14/554868814.db2.gz IOWCUTPEUWVSGE-PDGQHHTCSA-N 0 0 489.285 4.549 50 5 JJBARN CCN(CC)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1NC(=O)c1ccco1 ZINC000009090891 554891663 /nfs/dbraw/zinc/89/16/63/554891663.db2.gz CPNXWXQTUYTLOA-UUWRZZSWSA-N 0 0 485.481 4.778 50 5 JJBARN O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009119541 554910676 /nfs/dbraw/zinc/91/06/76/554910676.db2.gz NEUFEZIFNFPYEY-UHFFFAOYSA-N 0 0 462.483 4.598 50 5 JJBARN COc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009126427 554920216 /nfs/dbraw/zinc/92/02/16/554920216.db2.gz KSSAFMOQRHHZKU-UHFFFAOYSA-N 0 0 492.271 4.893 50 5 JJBARN C[C@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009140229 554934751 /nfs/dbraw/zinc/93/47/51/554934751.db2.gz PYRLDMYEALCFBM-ZDUSSCGKSA-N 0 0 496.570 4.616 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009158230 554947719 /nfs/dbraw/zinc/94/77/19/554947719.db2.gz CIOOEDYFRDCZNM-DEOSSOPVSA-N 0 0 486.480 4.506 50 5 JJBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000009186573 554959127 /nfs/dbraw/zinc/95/91/27/554959127.db2.gz OECCYOBUVMEIKX-XBXARRHUSA-N 0 0 457.317 4.812 50 5 JJBARN Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cccc1[N+](=O)[O-] ZINC000009192659 554965817 /nfs/dbraw/zinc/96/58/17/554965817.db2.gz UQVGVFNQPGYPPB-XNTDXEJSSA-N 0 0 470.529 4.518 50 5 JJBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009210130 554979509 /nfs/dbraw/zinc/97/95/09/554979509.db2.gz PYWORFCZOUGXNL-LJQANCHMSA-N 0 0 451.797 4.639 50 5 JJBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000009232627 555004994 /nfs/dbraw/zinc/00/49/94/555004994.db2.gz DIHIVKFDYBXUMK-YBFXNURJSA-N 0 0 451.416 5.000 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009281459 555050814 /nfs/dbraw/zinc/05/08/14/555050814.db2.gz LXSXFHNTPZVYNR-UHFFFAOYSA-N 0 0 461.396 4.963 50 5 JJBARN CCOc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc2-c2cccnc2)cc1 ZINC000009285588 555059635 /nfs/dbraw/zinc/05/96/35/555059635.db2.gz PZWGDPXLWVZBSG-UHFFFAOYSA-N 0 0 491.529 4.795 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000009289002 555063143 /nfs/dbraw/zinc/06/31/43/555063143.db2.gz JVTXRCVFKYRIHJ-GOTSBHOMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000009289032 555063147 /nfs/dbraw/zinc/06/31/47/555063147.db2.gz BHVJXZRRQQIGJX-ZEQRLZLVSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009312918 555089217 /nfs/dbraw/zinc/08/92/17/555089217.db2.gz BVORJXNVLBIIQR-PDGQHHTCSA-N 0 0 489.285 4.549 50 5 JJBARN Cc1cc([N+](=O)[O-])c(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000009355964 555120744 /nfs/dbraw/zinc/12/07/44/555120744.db2.gz LDOVURRBGUVODD-QULSYZCUSA-N 0 0 452.510 4.956 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009360175 555123306 /nfs/dbraw/zinc/12/33/06/555123306.db2.gz HUKORXNWGDLELI-KRWDZBQOSA-N 0 0 453.863 4.869 50 5 JJBARN O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000009366809 555128358 /nfs/dbraw/zinc/12/83/58/555128358.db2.gz PRPQALUISHLODP-UHFFFAOYSA-N 0 0 451.327 4.753 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H]1CCSc2c(F)cccc21 ZINC000009368828 555132198 /nfs/dbraw/zinc/13/21/98/555132198.db2.gz ITGDWORMRKTJOU-QGZVFWFLSA-N 0 0 451.545 4.558 50 5 JJBARN COC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)CN(C(C)C)CC2 ZINC000009369224 555132915 /nfs/dbraw/zinc/13/29/15/555132915.db2.gz DHULXMCOYVYGQY-UHFFFAOYSA-N 0 0 476.554 4.813 50 5 JJBARN CCOc1ccccc1C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000009391369 555154546 /nfs/dbraw/zinc/15/45/46/555154546.db2.gz WGJHDHJXEGSMNL-QHCPKHFHSA-N 0 0 492.528 4.829 50 5 JJBARN COc1ccc(-c2csc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000009410947 555178080 /nfs/dbraw/zinc/17/80/80/555178080.db2.gz HYCGUMQKJJCGJK-UHFFFAOYSA-N 0 0 454.508 4.588 50 5 JJBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCc3ccccc3)nc2N1 ZINC000009415393 555183088 /nfs/dbraw/zinc/18/30/88/555183088.db2.gz CZZHHBSTNGKJOV-FQEVSTJZSA-N 0 0 492.557 4.753 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000009424229 555188877 /nfs/dbraw/zinc/18/88/77/555188877.db2.gz RKRXFPUFHNLTPZ-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN C[C@H](OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009442026 555213529 /nfs/dbraw/zinc/21/35/29/555213529.db2.gz BMVQOJICKKOSHF-NSHDSACASA-N 0 0 476.308 4.665 50 5 JJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009454670 555225531 /nfs/dbraw/zinc/22/55/31/555225531.db2.gz IDZHFUKHZZZYGX-UHFFFAOYSA-N 0 0 452.829 4.647 50 5 JJBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc4c(c3)OCCO4)c2=O)cc1 ZINC000009461982 555230685 /nfs/dbraw/zinc/23/06/85/555230685.db2.gz ZEFUYOLWUSHVJT-UHFFFAOYSA-N 0 0 489.535 4.720 50 5 JJBARN COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000009463116 555232987 /nfs/dbraw/zinc/23/29/87/555232987.db2.gz XWGOKBNAQIVXFQ-GFCCVEGCSA-N 0 0 466.441 4.927 50 5 JJBARN Cc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2C)cc1 ZINC000009464783 555237702 /nfs/dbraw/zinc/23/77/02/555237702.db2.gz RLKOAOVHDDNAJI-UHFFFAOYSA-N 0 0 466.548 4.553 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000009491740 555270155 /nfs/dbraw/zinc/27/01/55/555270155.db2.gz QDBJDGDSPOBAGG-OAQYLSRUSA-N 0 0 484.306 4.920 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1 ZINC000013153191 555359425 /nfs/dbraw/zinc/35/94/25/555359425.db2.gz KZOUIIVNAPOKKU-UHFFFAOYSA-N 0 0 475.523 4.543 50 5 JJBARN Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2cccs2)ccc1F ZINC000009569338 555366802 /nfs/dbraw/zinc/36/68/02/555366802.db2.gz BJVPDJNAQSPSRA-LJQANCHMSA-N 0 0 482.942 4.702 50 5 JJBARN CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000009668095 555381761 /nfs/dbraw/zinc/38/17/61/555381761.db2.gz UAYOZYDCYHACKI-UHFFFAOYSA-N 0 0 476.533 4.802 50 5 JJBARN C[C@@H](SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000009591696 555405568 /nfs/dbraw/zinc/40/55/68/555405568.db2.gz KQHYZVWLHSYAAG-VXGBXAGGSA-N 0 0 473.576 4.879 50 5 JJBARN CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009699081 555426132 /nfs/dbraw/zinc/42/61/32/555426132.db2.gz QGWPUKXELRQNER-UHFFFAOYSA-N 0 0 452.536 4.639 50 5 JJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000009714774 555445041 /nfs/dbraw/zinc/44/50/41/555445041.db2.gz AKQWXRUQUSTAFT-UHFFFAOYSA-N 0 0 498.517 4.911 50 5 JJBARN COc1ccc(Nc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc3ccccc32)cc1 ZINC000009721003 555452790 /nfs/dbraw/zinc/45/27/90/555452790.db2.gz CJMXIAFKDCVZOJ-UHFFFAOYSA-N 0 0 456.506 4.617 50 5 JJBARN COc1cc(Br)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC ZINC000013546514 555489970 /nfs/dbraw/zinc/48/99/70/555489970.db2.gz GOKOTQSDETUIHB-PXNMLYILSA-N 0 0 479.308 4.611 50 5 JJBARN O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009833997 555537039 /nfs/dbraw/zinc/53/70/39/555537039.db2.gz PASKBEWGRLSSRJ-UHFFFAOYSA-N 0 0 469.704 4.792 50 5 JJBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000009892169 555562976 /nfs/dbraw/zinc/56/29/76/555562976.db2.gz JMIGHSOOIITKKY-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009969986 555567513 /nfs/dbraw/zinc/56/75/13/555567513.db2.gz BECAVDLQJVZONH-DEOSSOPVSA-N 0 0 460.530 4.977 50 5 JJBARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2C(C)C)cc1 ZINC000009987857 555586545 /nfs/dbraw/zinc/58/65/45/555586545.db2.gz PPXBWYIMGHXMSE-CQSZACIVSA-N 0 0 471.539 4.571 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060301 555612586 /nfs/dbraw/zinc/61/25/86/555612586.db2.gz NATOKUDHFORUJM-GOTSBHOMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060400 555612950 /nfs/dbraw/zinc/61/29/50/555612950.db2.gz RFPOWBXUAVXHSC-FGZHOGPDSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060434 555613235 /nfs/dbraw/zinc/61/32/35/555613235.db2.gz HUYZBCQYFQRAAN-PKTZIBPZSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000013770093 555614423 /nfs/dbraw/zinc/61/44/23/555614423.db2.gz HBUZQWRNNGDBEB-LJQANCHMSA-N 0 0 481.258 4.802 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013814502 555629066 /nfs/dbraw/zinc/62/90/66/555629066.db2.gz KMUSJELYDWZHEY-DUOVIKOCSA-N 0 0 489.528 4.553 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000013816525 555629334 /nfs/dbraw/zinc/62/93/34/555629334.db2.gz GWWBCAZAJVPJLP-AALWMKDKSA-N 0 0 485.565 4.722 50 5 JJBARN Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)cc2)cc1C ZINC000013856794 555635519 /nfs/dbraw/zinc/63/55/19/555635519.db2.gz JMAMYEIKHSBQTQ-FQEVSTJZSA-N 0 0 488.496 4.783 50 5 JJBARN COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000013880933 555639403 /nfs/dbraw/zinc/63/94/03/555639403.db2.gz PFIVPWZDNNOSNO-PXNMLYILSA-N 0 0 497.312 4.690 50 5 JJBARN O=[N+]([O-])c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCCC3)n2)cc1 ZINC000013893119 555640870 /nfs/dbraw/zinc/64/08/70/555640870.db2.gz LLTLSJJQJKIRLE-UHFFFAOYSA-N 0 0 480.369 4.776 50 5 JJBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000013961363 555665869 /nfs/dbraw/zinc/66/58/69/555665869.db2.gz QDKZXPUUNJLSIB-UHFFFAOYSA-N 0 0 493.907 4.890 50 5 JJBARN CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCCC4)cc1 ZINC000020152563 555670173 /nfs/dbraw/zinc/67/01/73/555670173.db2.gz BIRHPEPIGGRTNQ-UHFFFAOYSA-N 0 0 461.543 4.612 50 5 JJBARN CCc1sc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2CC)cc1Br ZINC000020191232 555692320 /nfs/dbraw/zinc/69/23/20/555692320.db2.gz FGSGJGOKMVVQLO-UHFFFAOYSA-N 0 0 496.412 4.990 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(OC)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212942 555706538 /nfs/dbraw/zinc/70/65/38/555706538.db2.gz VDUBUALNVBKPMH-RUZDIDTESA-N 0 0 498.495 4.920 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc(=O)oc2cc(Br)ccc12 ZINC000010722929 555736241 /nfs/dbraw/zinc/73/62/41/555736241.db2.gz AFGXCGAUBPLUAA-UHFFFAOYSA-N 0 0 490.309 4.767 50 5 JJBARN COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)C2)c2ccccc12 ZINC000010903099 555746052 /nfs/dbraw/zinc/74/60/52/555746052.db2.gz QYASXQRUPWPUEJ-QGZVFWFLSA-N 0 0 495.963 4.921 50 5 JJBARN COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)C2)c2ccccc12 ZINC000010903109 555746056 /nfs/dbraw/zinc/74/60/56/555746056.db2.gz QYASXQRUPWPUEJ-KRWDZBQOSA-N 0 0 495.963 4.921 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(-c2cccc(Br)c2)no1 ZINC000011278751 555770679 /nfs/dbraw/zinc/77/06/79/555770679.db2.gz HVUKMHVUKJCJFC-UHFFFAOYSA-N 0 0 490.313 4.711 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 ZINC000011410405 555778286 /nfs/dbraw/zinc/77/82/86/555778286.db2.gz LUKFAPMJGRWODN-UHFFFAOYSA-N 0 0 480.937 4.930 50 5 JJBARN Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)n1 ZINC000014360445 555799013 /nfs/dbraw/zinc/79/90/13/555799013.db2.gz FNADUBGNKPETJA-UHFFFAOYSA-N 0 0 470.464 4.878 50 5 JJBARN CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000011692019 555801039 /nfs/dbraw/zinc/80/10/39/555801039.db2.gz JAWYTWVOJJZPOT-UHFFFAOYSA-N 0 0 484.512 4.939 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1 ZINC000020574945 555829811 /nfs/dbraw/zinc/82/98/11/555829811.db2.gz SCZJDGYSOKPKGB-XMMPIXPASA-N 0 0 494.511 4.971 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1OC ZINC000015019497 555861252 /nfs/dbraw/zinc/86/12/52/555861252.db2.gz VEBBXPFCHVZWBF-UHFFFAOYSA-N 0 0 476.514 4.835 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000022130690 555879741 /nfs/dbraw/zinc/87/97/41/555879741.db2.gz DXYYDCDQEQJKHO-FQEVSTJZSA-N 0 0 461.337 4.734 50 5 JJBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)N1C(=O)c1ccccc1Br ZINC000015303411 555893941 /nfs/dbraw/zinc/89/39/41/555893941.db2.gz FZNNXZIRZUWCDV-STQMWFEESA-N 0 0 452.736 4.750 50 5 JJBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000015391686 555903358 /nfs/dbraw/zinc/90/33/58/555903358.db2.gz AEBSMSHKXYEYIE-UHFFFAOYSA-N 0 0 458.543 4.685 50 5 JJBARN O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015413860 555905717 /nfs/dbraw/zinc/90/57/17/555905717.db2.gz NFVPIUHZQRUORL-TUGCOKMYSA-N 0 0 488.931 4.552 50 5 JJBARN COc1ccc2c(c1)oc(C)c(Oc1ccc(C(=O)Nc3ncc([N+](=O)[O-])s3)cc1)c2=O ZINC000012322475 555952375 /nfs/dbraw/zinc/95/23/75/555952375.db2.gz YKYAKUUMFYWJEB-UHFFFAOYSA-N 0 0 453.432 4.519 50 5 JJBARN O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000015722868 555958094 /nfs/dbraw/zinc/95/80/94/555958094.db2.gz SSYGJNIKPVZXJJ-UHFFFAOYSA-N 0 0 490.522 4.736 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000012377959 555966831 /nfs/dbraw/zinc/96/68/31/555966831.db2.gz FVDKMCGREKRZGS-HSZRJFAPSA-N 0 0 482.500 4.790 50 5 JJBARN CC(=O)c1ccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)cc1 ZINC000012380119 555968629 /nfs/dbraw/zinc/96/86/29/555968629.db2.gz HLKSLHCNJBPUIC-HYARGMPZSA-N 0 0 463.877 4.860 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N(Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000012527469 555995595 /nfs/dbraw/zinc/99/55/95/555995595.db2.gz WQWFDQIFUYBKLT-UHFFFAOYSA-N 0 0 454.526 4.855 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N4CCC[C@H](C)C4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000015833813 556018759 /nfs/dbraw/zinc/01/87/59/556018759.db2.gz OMZKGHROFIBISV-AWEZNQCLSA-N 0 0 454.483 4.574 50 5 JJBARN COc1ccc(Nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3[N+](=O)[O-])cc2)cc1 ZINC000012546075 556021954 /nfs/dbraw/zinc/02/19/54/556021954.db2.gz SLGUNOFIXMGXSQ-UHFFFAOYSA-N 0 0 453.451 4.625 50 5 JJBARN O=[N+]([O-])c1ccc2c(c1)nc(SC[C@H]1CN(Cc3ccccc3)CCO1)n2-c1ccccc1 ZINC000012551154 556032713 /nfs/dbraw/zinc/03/27/13/556032713.db2.gz IOZJSUCWVIRANF-JOCHJYFZSA-N 0 0 460.559 4.927 50 5 JJBARN COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000012555051 556040106 /nfs/dbraw/zinc/04/01/06/556040106.db2.gz LPPJDBJJCFZJQD-CQSZACIVSA-N 0 0 481.471 4.725 50 5 JJBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)cc2[N+](=O)[O-])C1 ZINC000015910181 556064352 /nfs/dbraw/zinc/06/43/52/556064352.db2.gz LESBKKJJCFNPQV-CQSZACIVSA-N 0 0 479.505 4.941 50 5 JJBARN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C(C)C)c([N+](=O)[O-])c1 ZINC000015913091 556066129 /nfs/dbraw/zinc/06/61/29/556066129.db2.gz RTXBXSIEFIJMHD-UHFFFAOYSA-N 0 0 471.539 4.572 50 5 JJBARN COc1cccc(CN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1OC ZINC000012588240 556084898 /nfs/dbraw/zinc/08/48/98/556084898.db2.gz KWUBQOBCSICMGV-UHFFFAOYSA-N 0 0 481.471 4.506 50 5 JJBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 ZINC000012628403 556093011 /nfs/dbraw/zinc/09/30/11/556093011.db2.gz GUCJALKFRNJJDI-UHFFFAOYSA-N 0 0 458.902 4.965 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(C)c(C)ccc1[N+](=O)[O-])CC2 ZINC000012921488 556140228 /nfs/dbraw/zinc/14/02/28/556140228.db2.gz RIQZWXISVVZVKL-VWLOTQADSA-N 0 0 481.574 4.877 50 5 JJBARN Cc1c([C@@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(C(F)(F)F)c1 ZINC000024760917 556151451 /nfs/dbraw/zinc/15/14/51/556151451.db2.gz VOWVMUIBEPLGDE-GFCCVEGCSA-N 0 0 468.457 4.684 50 5 JJBARN Cc1nc(-c2ccc([C@H](C)Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)cc2)cs1 ZINC000024828479 556157206 /nfs/dbraw/zinc/15/72/06/556157206.db2.gz NLNWOAVASZIEFA-HNNXBMFYSA-N 0 0 472.592 4.984 50 5 JJBARN Cc1ccc(-c2csc3[nH]c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nc(=O)c23)cc1C ZINC000012986834 556180845 /nfs/dbraw/zinc/18/08/45/556180845.db2.gz ZPCFFAISRURIAI-UHFFFAOYSA-N 0 0 466.544 4.907 50 5 JJBARN Cc1nn(-c2ccc(C)cc2C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 ZINC000017026040 556205477 /nfs/dbraw/zinc/20/54/77/556205477.db2.gz BMLNWSAJMOVGCK-UHFFFAOYSA-N 0 0 491.525 4.758 50 5 JJBARN COc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013015252 556206499 /nfs/dbraw/zinc/20/64/99/556206499.db2.gz DKGWAQKVRHGYQX-UHFFFAOYSA-N 0 0 474.828 4.984 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1S(=O)(=O)c1ccc(C)cc1 ZINC000017051098 556212009 /nfs/dbraw/zinc/21/20/09/556212009.db2.gz KXIZXSGCJKSFSQ-UHFFFAOYSA-N 0 0 491.953 4.869 50 5 JJBARN COc1cc(C(=O)Oc2ccc(NC(=O)c3cccc(C)c3)cc2)c([N+](=O)[O-])cc1OC(F)F ZINC000025983898 556239512 /nfs/dbraw/zinc/23/95/12/556239512.db2.gz PMVBVEJBNNOWAZ-UHFFFAOYSA-N 0 0 472.400 4.985 50 5 JJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000013041744 556247368 /nfs/dbraw/zinc/24/73/68/556247368.db2.gz AVABCQUISMLZOD-UHFFFAOYSA-N 0 0 476.876 4.896 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2nnc(-c3ccccc3)o2)n1 ZINC000013042555 556249847 /nfs/dbraw/zinc/24/98/47/556249847.db2.gz JEZDMEICCMBDSP-UHFFFAOYSA-N 0 0 454.489 4.918 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(F)c2)c(Cl)c1 ZINC000027521502 556284513 /nfs/dbraw/zinc/28/45/13/556284513.db2.gz ZGZPGCUBPIDUNA-SRZZPIQSSA-N 0 0 469.856 4.806 50 5 JJBARN O=C(NC1CCCCC1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521669 556284762 /nfs/dbraw/zinc/28/47/62/556284762.db2.gz PRSKMRRUJFGLIW-XSFVSMFZSA-N 0 0 472.339 4.577 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2)c(Cl)c1 ZINC000027521589 556284838 /nfs/dbraw/zinc/28/48/38/556284838.db2.gz FRWCGOKEMLNALT-FYJGNVAPSA-N 0 0 451.866 4.666 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000027521901 556285041 /nfs/dbraw/zinc/28/50/41/556285041.db2.gz LRIJEWSIPLBVKD-ZHZULCJRSA-N 0 0 451.866 4.666 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2OC)cc1Cl ZINC000027521881 556285102 /nfs/dbraw/zinc/28/51/02/556285102.db2.gz WXNSPVNEOFBHTC-MOSHPQCFSA-N 0 0 481.892 4.675 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1F ZINC000027521984 556285422 /nfs/dbraw/zinc/28/54/22/556285422.db2.gz BJIVEEFYUVEQPG-JMIUGGIZSA-N 0 0 487.846 4.945 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(F)c1 ZINC000027522126 556285770 /nfs/dbraw/zinc/28/57/70/556285770.db2.gz WQUKCVODWWCXNP-JAIQZWGSSA-N 0 0 469.856 4.806 50 5 JJBARN Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000018093874 556286946 /nfs/dbraw/zinc/28/69/46/556286946.db2.gz DNACVOWIIYDTMY-QHCPKHFHSA-N 0 0 458.543 4.780 50 5 JJBARN CC1CCN(c2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[N+](=O)[O-])CC1 ZINC000013095995 556289231 /nfs/dbraw/zinc/28/92/31/556289231.db2.gz ZASHCRPUDFUIPW-UHFFFAOYSA-N 0 0 476.499 4.812 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1[N+](=O)[O-] ZINC000013096022 556289605 /nfs/dbraw/zinc/28/96/05/556289605.db2.gz YUIKHEKBJXJNRT-UHFFFAOYSA-N 0 0 478.968 4.965 50 5 JJBARN O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013096570 556291198 /nfs/dbraw/zinc/29/11/98/556291198.db2.gz NSEATDMQOORHQX-UHFFFAOYSA-N 0 0 465.940 4.912 50 5 JJBARN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3cc([N+](=O)[O-])ccc32)c(Br)c1 ZINC000027533707 556293088 /nfs/dbraw/zinc/29/30/88/556293088.db2.gz DADCUAMPVGNNOI-UHFFFAOYSA-N 0 0 466.291 4.773 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018169443 556297654 /nfs/dbraw/zinc/29/76/54/556297654.db2.gz FDQDELDTXWZPNF-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN CC1=CC[C@@H](C(=O)NN2C(=O)c3cccc4cccc(c43)C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000027569970 556297859 /nfs/dbraw/zinc/29/78/59/556297859.db2.gz VXZSUJLLRSZSJH-KNQAVFIVSA-N 0 0 455.470 4.515 50 5 JJBARN CC(C)(C)NS(=O)(=O)c1ccc(SCc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000013129161 556350974 /nfs/dbraw/zinc/35/09/74/556350974.db2.gz JVWRVFRHXWKKBO-UHFFFAOYSA-N 0 0 459.387 4.726 50 5 JJBARN CC(C)(C)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000013130509 556355850 /nfs/dbraw/zinc/35/58/50/556355850.db2.gz WLRZMMTXXJCVHM-UHFFFAOYSA-N 0 0 494.997 4.690 50 5 JJBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000031468804 556397518 /nfs/dbraw/zinc/39/75/18/556397518.db2.gz WUXDHUZOQIRUOC-SFHVURJKSA-N 0 0 452.555 4.630 50 5 JJBARN Cc1c([C@@H](C)NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cnn1-c1ccc(F)cc1 ZINC000032801582 556496585 /nfs/dbraw/zinc/49/65/85/556496585.db2.gz JFBVUBOOGOMVMC-QGZVFWFLSA-N 0 0 454.505 4.665 50 5 JJBARN C[C@H](c1nc2ccccc2s1)N1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1 ZINC000032927117 556544265 /nfs/dbraw/zinc/54/42/65/556544265.db2.gz IDNPMXPYIDPHBK-CYBMUJFWSA-N 0 0 494.358 4.692 50 5 JJBARN CCOC(=O)c1c(C)c(CC)sc1NC(=O)COc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000032957515 556570647 /nfs/dbraw/zinc/57/06/47/556570647.db2.gz RPBPXAORTCKAPE-UHFFFAOYSA-N 0 0 464.543 4.808 50 5 JJBARN CN(C)c1cccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1 ZINC000008687908 562953622 /nfs/dbraw/zinc/95/36/22/562953622.db2.gz GLMSQMAUOJUUFA-OAQYLSRUSA-N 0 0 498.333 4.960 50 5 JJBARN O=C(Nc1ccc2ccccc2c1)c1ccc(NCc2nnc3n2CCCCC3)c([N+](=O)[O-])c1 ZINC000008720892 569598311 /nfs/dbraw/zinc/59/83/11/569598311.db2.gz SRIMDZXOUAUBCA-UHFFFAOYSA-N 0 0 456.506 4.930 50 5 JJBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc2)N3)C1 ZINC000008722377 569598865 /nfs/dbraw/zinc/59/88/65/569598865.db2.gz OZZKAMJGKRDEEH-ASSNKEHSSA-N 0 0 463.515 4.854 50 5 JJBARN CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc21 ZINC000062588305 569612187 /nfs/dbraw/zinc/61/21/87/569612187.db2.gz QMXZUXLIPDESRW-MZLICYQSSA-N 0 0 481.596 4.978 50 5 JJBARN O=C(NCCc1nc2c(s1)CCCC2)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000062595226 569612732 /nfs/dbraw/zinc/61/27/32/569612732.db2.gz ASBLQMBSDSONSN-UHFFFAOYSA-N 0 0 482.528 4.524 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N2CCCCC2)cc1 ZINC000033908026 569637324 /nfs/dbraw/zinc/63/73/24/569637324.db2.gz FJFIMVPOGKEPLM-QJOMJCCJSA-N 0 0 459.502 4.947 50 5 JJBARN Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000034678787 569642620 /nfs/dbraw/zinc/64/26/20/569642620.db2.gz SURXPRSJGWLLSV-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1ccc(C(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccco2)CC(C)C)cc1[N+](=O)[O-] ZINC000035765055 569709769 /nfs/dbraw/zinc/70/97/69/569709769.db2.gz ULYLHEJICIQDTN-UHFFFAOYSA-N 0 0 477.561 4.866 50 5 JJBARN C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035844199 569715022 /nfs/dbraw/zinc/71/50/22/569715022.db2.gz BQRZUJOAIBJIQW-SPUCYACYSA-N 0 0 493.519 4.550 50 5 JJBARN CCOCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844930 569715619 /nfs/dbraw/zinc/71/56/19/569715619.db2.gz ZVVKDJFBCHXYEY-UHFFFAOYSA-N 0 0 493.604 4.996 50 5 JJBARN O=C(c1cccs1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000035851599 569716382 /nfs/dbraw/zinc/71/63/82/569716382.db2.gz JBMAJIRBABAZQR-KDNSLJGTSA-N 0 0 495.557 4.614 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000035851890 569716721 /nfs/dbraw/zinc/71/67/21/569716721.db2.gz QPGZIVYPMJDZHQ-LAOBSVPGSA-N 0 0 485.565 4.722 50 5 JJBARN Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3[N+](=O)[O-])c(Cl)cc12 ZINC000089568500 569719003 /nfs/dbraw/zinc/71/90/03/569719003.db2.gz XHKACEMESNMIKP-UHFFFAOYSA-N 0 0 492.937 4.876 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887928 569721121 /nfs/dbraw/zinc/72/11/21/569721121.db2.gz IDVSSBPPMSJCDM-UHFFFAOYSA-N 0 0 473.577 4.646 50 5 JJBARN COc1cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(SCc3cccc(C)c3)nc2c(OC)c1OC ZINC000035924834 569728324 /nfs/dbraw/zinc/72/83/24/569728324.db2.gz ZOCAALUCWXGNLM-UHFFFAOYSA-N 0 0 493.541 4.920 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000036348450 569770982 /nfs/dbraw/zinc/77/09/82/569770982.db2.gz ALCJNAVBAWGNRN-JOCHJYFZSA-N 0 0 456.886 4.962 50 5 JJBARN COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100821767 569771443 /nfs/dbraw/zinc/77/14/43/569771443.db2.gz ZZANMYVURWTKRN-GOSISDBHSA-N 0 0 498.948 4.628 50 5 JJBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101018423 569779546 /nfs/dbraw/zinc/77/95/46/569779546.db2.gz ZMFXFOLZHYSMPM-NRFANRHFSA-N 0 0 456.437 4.634 50 5 JJBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101018421 569779586 /nfs/dbraw/zinc/77/95/86/569779586.db2.gz ZMFXFOLZHYSMPM-OAQYLSRUSA-N 0 0 456.437 4.634 50 5 JJBARN O=C(Cn1cnc([N+](=O)[O-])c1)NC[C@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1Cl ZINC000040071095 569815541 /nfs/dbraw/zinc/81/55/41/569815541.db2.gz IXOABBPIAFVJOP-INIZCTEOSA-N 0 0 458.305 4.528 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102707373 569816694 /nfs/dbraw/zinc/81/66/94/569816694.db2.gz XDGUDTSUVLEHAK-CCDWMCETSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(c1ccccc1)c1ccc(NCc2ccc(N3CCCC[C@H]3CCO)nc2)c([N+](=O)[O-])c1 ZINC000040149334 569819064 /nfs/dbraw/zinc/81/90/64/569819064.db2.gz QQPXQMLEQBSWPS-QFIPXVFZSA-N 0 0 460.534 4.574 50 5 JJBARN CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102752068 569820877 /nfs/dbraw/zinc/82/08/77/569820877.db2.gz HVHAQXLUHGXITG-RBZQAINGSA-N 0 0 471.513 4.943 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102760654 569821969 /nfs/dbraw/zinc/82/19/69/569821969.db2.gz VFYBMGMVZNNLCW-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN CCOc1ccc(N2C(=O)c3cc(OC)ccc3C(=CNc3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000102946924 569829733 /nfs/dbraw/zinc/82/97/33/569829733.db2.gz LESPCZRUADHTRY-QNGOZBTKSA-N 0 0 459.458 4.642 50 5 JJBARN O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)Nc1ccc(Cl)cc1 ZINC000040488345 569830100 /nfs/dbraw/zinc/83/01/00/569830100.db2.gz MEWSQBLBFCWBCJ-UHFFFAOYSA-N 0 0 450.838 4.983 50 5 JJBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccc(NC(=O)C2CC2)cc1 ZINC000109018665 569860293 /nfs/dbraw/zinc/86/02/93/569860293.db2.gz ZLLXECBVIHKPCF-IAGOWNOFSA-N 0 0 486.594 4.537 50 5 JJBARN O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1 ZINC000215715093 569877524 /nfs/dbraw/zinc/87/75/24/569877524.db2.gz UNUGCEBYGWIWCA-JXAWBTAJSA-N 0 0 471.391 4.903 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000226833785 570038819 /nfs/dbraw/zinc/03/88/19/570038819.db2.gz MNXKREDWCRGYCZ-CCDWMCETSA-N 0 0 481.464 4.906 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000229899047 570041937 /nfs/dbraw/zinc/04/19/37/570041937.db2.gz JUJYJBMCGMULIJ-BHDDXSALSA-N 0 0 463.877 4.608 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000230097762 570044850 /nfs/dbraw/zinc/04/48/50/570044850.db2.gz IQEGCBKLGKPGQO-ONJIFJTESA-N 0 0 489.528 4.553 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000245246854 570059219 /nfs/dbraw/zinc/05/92/19/570059219.db2.gz PTRLPRDADMWKPV-DNVJHFABSA-N 0 0 493.903 4.698 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247787 570059431 /nfs/dbraw/zinc/05/94/31/570059431.db2.gz XHJPICMRXHBYBX-PWRODBHTSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247311995 570067832 /nfs/dbraw/zinc/06/78/32/570067832.db2.gz IRCIIMCPKXAREI-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000247357471 570067945 /nfs/dbraw/zinc/06/79/45/570067945.db2.gz YIGHDGQXVNRDNI-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN O=C(Nc1ccc(Br)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000000851248 193927406 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COc1ccccc1OC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc([N+](=O)[O-])c1C ZINC000003005723 194200408 /nfs/dbraw/zinc/20/04/08/194200408.db2.gz CIAJQKFRXSUZJZ-JOCHJYFZSA-N 0 0 492.528 4.748 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000003005823 194200604 /nfs/dbraw/zinc/20/06/04/194200604.db2.gz CATMMBSZXMRFJE-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C1CCCCC1)CC2 ZINC000003005738 194200628 /nfs/dbraw/zinc/20/06/28/194200628.db2.gz VZAJOUAHFWOVDD-QFIPXVFZSA-N 0 0 454.523 4.697 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006308 194200884 /nfs/dbraw/zinc/20/08/84/194200884.db2.gz NTFHOMHYOIAFSP-QFIPXVFZSA-N 0 0 466.465 4.570 50 5 JJBARN CC(C)CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-] ZINC000003020741 194208653 /nfs/dbraw/zinc/20/86/53/194208653.db2.gz ZLXHWBYIMDGHSI-UHFFFAOYSA-N 0 0 453.923 4.894 50 5 JJBARN O=C(Oc1c(Br)cc(Br)c2cccnc21)c1cccc([N+](=O)[O-])c1 ZINC000003136224 194230613 /nfs/dbraw/zinc/23/06/13/194230613.db2.gz RXPSREAGVBTBLG-UHFFFAOYSA-N 0 0 452.058 4.887 50 5 JJBARN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003212670 194239835 /nfs/dbraw/zinc/23/98/35/194239835.db2.gz ZTZCEWAFDPJWFA-UHFFFAOYSA-N 0 0 461.478 4.722 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(c1ccccc1)c1ccccc1 ZINC000003242417 194249056 /nfs/dbraw/zinc/24/90/56/194249056.db2.gz XVMXAQNWXZSHCF-UHFFFAOYSA-N 0 0 479.539 4.655 50 5 JJBARN C[C@@H](NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003273684 194259388 /nfs/dbraw/zinc/25/93/88/194259388.db2.gz UNGCNDMQBGOICR-OAHLLOKOSA-N 0 0 466.877 4.513 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)n1 ZINC000003279375 194261334 /nfs/dbraw/zinc/26/13/34/194261334.db2.gz QAQSUPMZSRIACY-CQSZACIVSA-N 0 0 469.544 4.646 50 5 JJBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000003300485 194272371 /nfs/dbraw/zinc/27/23/71/194272371.db2.gz NDBVGWQMNLFYJU-OUKQBFOZSA-N 0 0 480.498 4.695 50 5 JJBARN Cn1cnnc1Sc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1[N+](=O)[O-] ZINC000003326208 194283153 /nfs/dbraw/zinc/28/31/53/194283153.db2.gz WBCHMGBJKVBMAC-MKMNVTDBSA-N 0 0 476.301 4.526 50 5 JJBARN O=C(COC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1Br ZINC000003337778 194288934 /nfs/dbraw/zinc/28/89/34/194288934.db2.gz ZNDGMHGSIYTODD-UHFFFAOYSA-N 0 0 493.257 4.650 50 5 JJBARN O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1C(F)(F)F ZINC000003343713 194291867 /nfs/dbraw/zinc/29/18/67/194291867.db2.gz LAYNFBOWEURENF-UHFFFAOYSA-N 0 0 453.398 4.549 50 5 JJBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])cc1OC ZINC000003355464 194297714 /nfs/dbraw/zinc/29/77/14/194297714.db2.gz SPEWSPGNGVBERY-HNNXBMFYSA-N 0 0 466.446 4.588 50 5 JJBARN CCOC(=O)c1c(NC(=O)COc2cccnc2[N+](=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000003360987 194300449 /nfs/dbraw/zinc/30/04/49/194300449.db2.gz KRRVXLKYHCFVOQ-UHFFFAOYSA-N 0 0 455.492 4.529 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 ZINC000003381580 194309655 /nfs/dbraw/zinc/30/96/55/194309655.db2.gz QCRGDRQNUFTLNG-AWEZNQCLSA-N 0 0 494.508 4.505 50 5 JJBARN C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000003404385 194313349 /nfs/dbraw/zinc/31/33/49/194313349.db2.gz JAPKUXKYVBKAPW-SECBINFHSA-N 0 0 467.837 4.834 50 5 JJBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003423200 194319400 /nfs/dbraw/zinc/31/94/00/194319400.db2.gz KWUTZZYGMZUSKA-SNVBAGLBSA-N 0 0 493.269 4.818 50 5 JJBARN CSc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1[N+](=O)[O-] ZINC000003444190 194326356 /nfs/dbraw/zinc/32/63/56/194326356.db2.gz DIFYZFAOWNWQNC-UHFFFAOYSA-N 0 0 488.525 4.965 50 5 JJBARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 ZINC000003452604 194329494 /nfs/dbraw/zinc/32/94/94/194329494.db2.gz OXUIXOGGDLSMEX-UHFFFAOYSA-N 0 0 493.541 4.618 50 5 JJBARN COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O ZINC000003492360 194333134 /nfs/dbraw/zinc/33/31/34/194333134.db2.gz BMBZVCZJVBICNL-MRXNPFEDSA-N 0 0 490.541 4.730 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCCc1c(C)[nH]c2ccccc21 ZINC000003626663 194343051 /nfs/dbraw/zinc/34/30/51/194343051.db2.gz MRDDKNOHLACGOD-UQQQWYQISA-N 0 0 498.539 4.523 50 5 JJBARN Cc1ccc(-c2c3c(c4c(-c5cccc(C)c5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000003644471 194347994 /nfs/dbraw/zinc/34/79/94/194347994.db2.gz VLLLQKQFCSPJFQ-UHFFFAOYSA-N 0 0 460.537 4.989 50 5 JJBARN COc1ccc(-c2c3c(c4c(-c5cccc(C)c5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000003644450 194348070 /nfs/dbraw/zinc/34/80/70/194348070.db2.gz XJDDVUWRGSKVDZ-UHFFFAOYSA-N 0 0 476.536 4.689 50 5 JJBARN O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003878205 194366481 /nfs/dbraw/zinc/36/64/81/194366481.db2.gz WPBCXKSZBWXYAE-CQSZACIVSA-N 0 0 467.534 4.896 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000004017473 194370195 /nfs/dbraw/zinc/37/01/95/194370195.db2.gz BOQFPQRKALDOMX-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000004583641 194392639 /nfs/dbraw/zinc/39/26/39/194392639.db2.gz IVIMTMUYJBILQT-HNNXBMFYSA-N 0 0 496.203 4.969 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000009125157 194549355 /nfs/dbraw/zinc/54/93/55/194549355.db2.gz AVQMADQJUAVOOG-UHFFFAOYSA-N 0 0 457.821 4.799 50 5 JJBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000009203198 194593224 /nfs/dbraw/zinc/59/32/24/194593224.db2.gz DGTPAXYVXCEAGM-UHFFFAOYSA-N 0 0 472.803 4.720 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009215937 194601693 /nfs/dbraw/zinc/60/16/93/194601693.db2.gz HUKORXNWGDLELI-QGZVFWFLSA-N 0 0 453.863 4.869 50 5 JJBARN CC(C)C(=O)Oc1cn(CCCN2CCCC2=O)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009242992 194628023 /nfs/dbraw/zinc/62/80/23/194628023.db2.gz KRCWGHKIEZGQJY-UHFFFAOYSA-N 0 0 461.566 4.535 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009358848 194712284 /nfs/dbraw/zinc/71/22/84/194712284.db2.gz JADYODXNLXOBCB-HSZRJFAPSA-N 0 0 474.444 4.637 50 5 JJBARN COc1cccc(CNC(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)c1 ZINC000009670558 194872076 /nfs/dbraw/zinc/87/20/76/194872076.db2.gz YVEJODCONIUBMN-UHFFFAOYSA-N 0 0 470.865 4.522 50 5 JJBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009720485 194917016 /nfs/dbraw/zinc/91/70/16/194917016.db2.gz VNORHMKDJFSHNF-UHFFFAOYSA-N 0 0 476.964 4.773 50 5 JJBARN O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000009721065 194917323 /nfs/dbraw/zinc/91/73/23/194917323.db2.gz WQASSICRUQQOMP-UHFFFAOYSA-N 0 0 475.014 4.679 50 5 JJBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1C ZINC000009891991 195015713 /nfs/dbraw/zinc/01/57/13/195015713.db2.gz ZNOAXDDMDKYMPW-NRFANRHFSA-N 0 0 494.617 4.896 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCCCc2ccccc2)nc1NCCCc1ccccc1 ZINC000009907553 195018049 /nfs/dbraw/zinc/01/80/49/195018049.db2.gz MMLAFZFEDCIZFM-UHFFFAOYSA-N 0 0 484.560 4.964 50 5 JJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000012604416 195049314 /nfs/dbraw/zinc/04/93/14/195049314.db2.gz JGSOTQTVIHHFMI-UHFFFAOYSA-N 0 0 480.933 4.987 50 5 JJBARN COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000012604435 195049333 /nfs/dbraw/zinc/04/93/33/195049333.db2.gz DORGSIHMOWPFLO-UHFFFAOYSA-N 0 0 475.929 4.597 50 5 JJBARN COc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000012621079 195056922 /nfs/dbraw/zinc/05/69/22/195056922.db2.gz UMTYGTBBVCDTEJ-UHFFFAOYSA-N 0 0 490.394 4.556 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000012621070 195056936 /nfs/dbraw/zinc/05/69/36/195056936.db2.gz NJLOMHHJFRMSKB-UHFFFAOYSA-N 0 0 474.395 4.856 50 5 JJBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012624845 195059071 /nfs/dbraw/zinc/05/90/71/195059071.db2.gz CRSWVSWOFYRMAN-BETUJISGSA-N 0 0 481.336 4.574 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C(=C/c1cccs1)c1cccs1 ZINC000012624577 195059086 /nfs/dbraw/zinc/05/90/86/195059086.db2.gz CGPMULJGBYALTD-HKJJFUAXSA-N 0 0 458.517 4.837 50 5 JJBARN Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])nc3ccccc3c2=O)cc1 ZINC000012635446 195067163 /nfs/dbraw/zinc/06/71/63/195067163.db2.gz BEEPNFYSWRULFX-UHFFFAOYSA-N 0 0 474.542 4.701 50 5 JJBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(C)c(C)cc4[N+](=O)[O-])c(=O)c23)s1 ZINC000012776109 195120882 /nfs/dbraw/zinc/12/08/82/195120882.db2.gz VYHNDICWYBUXCQ-UHFFFAOYSA-N 0 0 454.533 4.659 50 5 JJBARN CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012798168 195137765 /nfs/dbraw/zinc/13/77/65/195137765.db2.gz KMEBDJXUFCJXPC-MOPGFXCFSA-N 0 0 461.566 4.806 50 5 JJBARN CCn1ncc(C2=NO[C@H](C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)C2)c1C ZINC000012849268 195153781 /nfs/dbraw/zinc/15/37/81/195153781.db2.gz PDHKFDSGGQZPTL-NRFANRHFSA-N 0 0 469.885 4.697 50 5 JJBARN CC(C)c1ccc(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)cc1 ZINC000020663237 195196750 /nfs/dbraw/zinc/19/67/50/195196750.db2.gz BCNJHOSTKBPZCQ-NQIIRXRSSA-N 0 0 472.545 4.756 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000020663251 195197066 /nfs/dbraw/zinc/19/70/66/195197066.db2.gz WDXJWUQMANLSCD-AEFFLSMTSA-N 0 0 478.936 4.594 50 5 JJBARN COc1cccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)c1 ZINC000020664685 195197727 /nfs/dbraw/zinc/19/77/27/195197727.db2.gz XWWFYGYCTRBVQV-UHFFFAOYSA-N 0 0 460.534 4.799 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000020897812 195240353 /nfs/dbraw/zinc/24/03/53/195240353.db2.gz UYOYGHZOFWCORC-UHFFFAOYSA-N 0 0 454.483 4.574 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@H]1c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000021092664 195275095 /nfs/dbraw/zinc/27/50/95/195275095.db2.gz QLHVONBWZSAMRL-NRFANRHFSA-N 0 0 470.894 4.801 50 5 JJBARN C[C@@H](NC(=O)CSc1nc2ccccc2c2nc3ccccc3n21)c1ccc2c(c1)OCCO2 ZINC000021314428 195294057 /nfs/dbraw/zinc/29/40/57/195294057.db2.gz QDBXDKCUQDHIND-MRXNPFEDSA-N 0 0 470.554 4.776 50 5 JJBARN Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])[C@H]2c2cccs2)cc1 ZINC000021469398 195302346 /nfs/dbraw/zinc/30/23/46/195302346.db2.gz BRFCDINLJBJPLH-UUOWRZLLSA-N 0 0 493.541 4.631 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000057945251 195360785 /nfs/dbraw/zinc/36/07/85/195360785.db2.gz SFILBAFTFXCNEP-HSZRJFAPSA-N 0 0 468.916 4.889 50 5 JJBARN CC[C@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096277192 130016728 /nfs/dbraw/zinc/01/67/28/130016728.db2.gz BZKUQMVLDBAAFV-HNNXBMFYSA-N 0 0 458.902 4.547 50 5 JJBARN COc1cc(OC)cc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)C3CCCCC3)n2)c1 ZINC000096278128 130019613 /nfs/dbraw/zinc/01/96/13/130019613.db2.gz HXVSBZURTUETPW-UHFFFAOYSA-N 0 0 480.521 4.680 50 5 JJBARN Cc1ccc(C(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000096281914 130029355 /nfs/dbraw/zinc/02/93/55/130029355.db2.gz CKGWQTPEVSJUOV-UHFFFAOYSA-N 0 0 495.486 4.562 50 5 JJBARN O=C(COc1ccc(Cl)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096292177 130044490 /nfs/dbraw/zinc/04/44/90/130044490.db2.gz ZJLFNNZGSIWNDR-UHFFFAOYSA-N 0 0 492.919 4.949 50 5 JJBARN CCCCN(CCc1nc(-c2ccc(Br)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096293801 130048172 /nfs/dbraw/zinc/04/81/72/130048172.db2.gz OPWZUDMXVQWIEE-UHFFFAOYSA-N 0 0 473.327 4.892 50 5 JJBARN CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000009030712 519862472 /nfs/dbraw/zinc/86/24/72/519862472.db2.gz MOERNDICCIJWNO-UHFFFAOYSA-N 0 0 488.518 4.657 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000002431677 519899919 /nfs/dbraw/zinc/89/99/19/519899919.db2.gz GRTLFSPUAMCTQP-UHFFFAOYSA-N 0 0 461.953 4.980 50 5 JJBARN CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000016790680 519955828 /nfs/dbraw/zinc/95/58/28/519955828.db2.gz ZJPKVLDINOZOSO-CQSZACIVSA-N 0 0 455.795 4.664 50 5 JJBARN CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc21 ZINC000006142802 520230094 /nfs/dbraw/zinc/23/00/94/520230094.db2.gz CQFSDAMAKJTNJC-UHFFFAOYSA-N 0 0 476.507 4.806 50 5 JJBARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000016361612 520491743 /nfs/dbraw/zinc/49/17/43/520491743.db2.gz DCGINFZRVDKEAO-IBGZPJMESA-N 0 0 495.410 4.606 50 5 JJBARN CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002910570 520631422 /nfs/dbraw/zinc/63/14/22/520631422.db2.gz TWSPRKKOHCESJU-JAIQZWGSSA-N 0 0 476.416 4.696 50 5 JJBARN CCCCOC(=O)c1cc(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000016638936 520721084 /nfs/dbraw/zinc/72/10/84/520721084.db2.gz JYNXNSXWQGAVEO-JXMROGBWSA-N 0 0 461.927 4.732 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(C(F)(F)F)nc2N1 ZINC000020134395 520803957 /nfs/dbraw/zinc/80/39/57/520803957.db2.gz IZHKRSKSZROASO-INIZCTEOSA-N 0 0 478.818 4.786 50 5 JJBARN CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000012442187 520810416 /nfs/dbraw/zinc/81/04/16/520810416.db2.gz JAFBPWXWIIYHSE-UHFFFAOYSA-N 0 0 463.519 4.792 50 5 JJBARN CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000016639170 520865625 /nfs/dbraw/zinc/86/56/25/520865625.db2.gz JYWUHQSJSHBVLJ-UHFFFAOYSA-N 0 0 466.582 4.726 50 5 JJBARN CCC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000085410137 521122915 /nfs/dbraw/zinc/12/29/15/521122915.db2.gz QDRWWEWMGZVDRL-UHFFFAOYSA-N 0 0 483.572 4.939 50 5 JJBARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000048309544 521695517 /nfs/dbraw/zinc/69/55/17/521695517.db2.gz PUMWNAJIRMSXGC-UHFFFAOYSA-N 0 0 470.429 4.543 50 5 JJBARN COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c3c(nn21)nc(C(F)(F)F)cc3C1CC1 ZINC000013645697 521793837 /nfs/dbraw/zinc/79/38/37/521793837.db2.gz WQJHGGOVYDTCBR-UHFFFAOYSA-N 0 0 457.368 4.536 50 5 JJBARN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002094623 521982017 /nfs/dbraw/zinc/98/20/17/521982017.db2.gz XHGOLVBCJCMCNG-XDHUDOTRSA-N 0 0 493.581 4.862 50 5 JJBARN CC[C@@H](C)Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000012285238 522236381 /nfs/dbraw/zinc/23/63/81/522236381.db2.gz PFNDZQBRAGXRAE-MRVPVSSYSA-N 0 0 454.331 4.606 50 5 JJBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O ZINC000008861633 522725017 /nfs/dbraw/zinc/72/50/17/522725017.db2.gz ONESCYJDURWNEY-UHFFFAOYSA-N 0 0 461.386 4.537 50 5 JJBARN COCc1cc(C)nc2sc([C@@H](O)c3ccccc3)c(NC(=O)c3ccccc3[N+](=O)[O-])c21 ZINC000012445372 522920677 /nfs/dbraw/zinc/92/06/77/522920677.db2.gz XDXIIFLTAYCHPD-NRFANRHFSA-N 0 0 463.515 4.993 50 5 JJBARN CC[C@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746308 522926948 /nfs/dbraw/zinc/92/69/48/522926948.db2.gz XHLBYWDHTJBWCR-AWEZNQCLSA-N 0 0 465.520 4.533 50 5 JJBARN COc1cc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000016606883 522965496 /nfs/dbraw/zinc/96/54/96/522965496.db2.gz NDYWVUSBHZIQSS-XMMPIXPASA-N 0 0 485.500 4.998 50 5 JJBARN COc1ccc(-c2noc(CN(C(=O)c3cccc([N+](=O)[O-])c3C)C3CCCCC3)n2)cc1 ZINC000009426400 523285443 /nfs/dbraw/zinc/28/54/43/523285443.db2.gz KXSGDSNFMSCDTF-UHFFFAOYSA-N 0 0 450.495 4.937 50 5 JJBARN COc1ccc(N2C(=S)N=NC2c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)c(OC)c1 ZINC000002793101 523319039 /nfs/dbraw/zinc/31/90/39/523319039.db2.gz VWNKSJIWZHZAAY-UHFFFAOYSA-N 0 0 464.503 4.727 50 5 JJBARN COc1ccc(/C=C\C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C\c3ccc(OC)cc3)c2)cc1 ZINC000033455748 523433095 /nfs/dbraw/zinc/43/30/95/523433095.db2.gz OSEVBXMRTUOFSU-DUGOVBPYSA-N 0 0 473.485 4.916 50 5 JJBARN COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000008769361 523592626 /nfs/dbraw/zinc/59/26/26/523592626.db2.gz QVYBYMSCFNGDFE-VWLOTQADSA-N 0 0 480.904 4.573 50 5 JJBARN CN(C(=O)c1ccc(NC(=O)c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016447736 523934515 /nfs/dbraw/zinc/93/45/15/523934515.db2.gz NIEWTYDOEIJXEB-QFIPXVFZSA-N 0 0 474.517 4.715 50 5 JJBARN COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1OC ZINC000008760792 523959893 /nfs/dbraw/zinc/95/98/93/523959893.db2.gz LSVAMAIMALQFDA-UHFFFAOYSA-N 0 0 472.570 4.504 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043732334 524025339 /nfs/dbraw/zinc/02/53/39/524025339.db2.gz PMZFVCYLBMROGR-QNIAMRLHSA-N 0 0 479.895 4.763 50 5 JJBARN COc1ccc(N([C@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247728 524372669 /nfs/dbraw/zinc/37/26/69/524372669.db2.gz JARNEVHGKTUMHD-QGZVFWFLSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000016381742 524511617 /nfs/dbraw/zinc/51/16/17/524511617.db2.gz WVOQOXHTSLTALT-UHFFFAOYSA-N 0 0 496.570 4.712 50 5 JJBARN COc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000004172272 524722486 /nfs/dbraw/zinc/72/24/86/524722486.db2.gz IUTTWHZWJKXQAU-UHFFFAOYSA-N 0 0 457.490 4.794 50 5 JJBARN COc1ccccc1[C@H]1CN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 ZINC000008789692 524817354 /nfs/dbraw/zinc/81/73/54/524817354.db2.gz HTHQYWWLJVVXKR-HRFSGMKKSA-N 0 0 482.496 4.914 50 5 biogenic JJBARN Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016319508 525239302 /nfs/dbraw/zinc/23/93/02/525239302.db2.gz NFAOETNYAYCGSP-KYNGSXCRSA-N 0 0 498.967 4.642 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000001205826 525268379 /nfs/dbraw/zinc/26/83/79/525268379.db2.gz RUDJRPPDXWMORR-RUZDIDTESA-N 0 0 469.501 4.928 50 5 aggregator JJBARN Cc1cc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000003079955 525355111 /nfs/dbraw/zinc/35/51/11/525355111.db2.gz KDIPOYGWLCHIHN-UHFFFAOYSA-N 0 0 450.403 4.867 50 5 JJBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000001205825 525430641 /nfs/dbraw/zinc/43/06/41/525430641.db2.gz RUDJRPPDXWMORR-VWLOTQADSA-N 0 0 469.501 4.928 50 5 aggregator JJBARN Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000016447539 525490126 /nfs/dbraw/zinc/49/01/26/525490126.db2.gz HFBMTSXGQRVTHT-UHFFFAOYSA-N 0 0 459.907 4.888 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C ZINC000002887666 525578934 /nfs/dbraw/zinc/57/89/34/525578934.db2.gz CIVYYHWLVNAWMK-UHFFFAOYSA-N 0 0 465.341 4.687 50 5 JJBARN Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cccc1[N+](=O)[O-] ZINC000004090890 525600536 /nfs/dbraw/zinc/60/05/36/525600536.db2.gz XFSHWLUTTWHRHF-UHFFFAOYSA-N 0 0 468.922 4.936 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000048302826 525606698 /nfs/dbraw/zinc/60/66/98/525606698.db2.gz MWLIWLJDOHNEEM-UHFFFAOYSA-N 0 0 459.911 4.634 50 5 JJBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000033455927 525667119 /nfs/dbraw/zinc/66/71/19/525667119.db2.gz TVEPPZUIGWTCCO-KTKRTIGZSA-N 0 0 460.508 4.747 50 5 JJBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016347586 525824441 /nfs/dbraw/zinc/82/44/41/525824441.db2.gz NOIGVQANDWDIAU-UHFFFAOYSA-N 0 0 458.474 4.800 50 5 JJBARN Cc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000020216406 525928280 /nfs/dbraw/zinc/92/82/80/525928280.db2.gz ZMTABUNHQAIHOV-UHFFFAOYSA-N 0 0 467.485 4.655 50 5 JJBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-] ZINC000002056854 525928935 /nfs/dbraw/zinc/92/89/35/525928935.db2.gz NUBSYQUURXXBOY-UHFFFAOYSA-N 0 0 454.826 4.969 50 5 JJBARN Cc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)N(CC(C)C)C2=O)s1 ZINC000013959593 525959664 /nfs/dbraw/zinc/95/96/64/525959664.db2.gz KRCQRCUHEAXGDP-VCHYOVAHSA-N 0 0 458.565 4.532 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016347596 526083620 /nfs/dbraw/zinc/08/36/20/526083620.db2.gz SREOAGFTHVSCQF-UHFFFAOYSA-N 0 0 459.911 4.634 50 5 JJBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000016291916 526115324 /nfs/dbraw/zinc/11/53/24/526115324.db2.gz DEHIDKBDKXKPRI-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2n1 ZINC000013149672 526132807 /nfs/dbraw/zinc/13/28/07/526132807.db2.gz GXDLZGJTQSYSTD-UHFFFAOYSA-N 0 0 498.706 4.972 50 5 JJBARN Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 ZINC000015913578 526239393 /nfs/dbraw/zinc/23/93/93/526239393.db2.gz ATXGONRDNPKXOE-SANMLTNESA-N 0 0 474.513 4.829 50 5 JJBARN Cc1nnc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2C)s1 ZINC000044086875 526364030 /nfs/dbraw/zinc/36/40/30/526364030.db2.gz GETGGCNHFQXHSZ-UHFFFAOYSA-N 0 0 466.548 4.647 50 5 JJBARN O=C(NCCc1ccccc1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002829905 526420749 /nfs/dbraw/zinc/42/07/49/526420749.db2.gz BAPMHEZBOFSOJU-PLRJNAJWSA-N 0 0 481.508 4.985 50 5 JJBARN O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004198928 526849623 /nfs/dbraw/zinc/84/96/23/526849623.db2.gz UHJXCTGYFNIRSB-UHFFFAOYSA-N 0 0 477.498 4.651 50 5 aggregator JJBARN O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014893422 526865171 /nfs/dbraw/zinc/86/51/71/526865171.db2.gz QBGXMOYSRUCTLP-UHFFFAOYSA-N 0 0 473.558 4.531 50 5 JJBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1cccc2ccccc21 ZINC000002720085 527056351 /nfs/dbraw/zinc/05/63/51/527056351.db2.gz OORGOURXMIZXLN-UHFFFAOYSA-N 0 0 490.566 4.673 50 5 JJBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000002720960 527058200 /nfs/dbraw/zinc/05/82/00/527058200.db2.gz STHVXMBITLZWSQ-UHFFFAOYSA-N 0 0 471.498 4.506 50 5 JJBARN NC(=O)c1ccc(SCC(=O)N[C@@H](Cc2ccc(Cl)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000040157328 527073459 /nfs/dbraw/zinc/07/34/59/527073459.db2.gz AZCXTYTUSWAQQH-IBGZPJMESA-N 0 0 469.950 4.539 50 5 JJBARN Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000016286011 527080515 /nfs/dbraw/zinc/08/05/15/527080515.db2.gz OLLOEHJLVCNBNV-UHFFFAOYSA-N 0 0 457.600 4.976 50 5 JJBARN Cc1nc2ccc(Cc3ccc4nc(/C=C/c5ccc([N+](=O)[O-])cc5)oc(=O)c4c3)cc2c(=O)o1 ZINC000012463264 527140459 /nfs/dbraw/zinc/14/04/59/527140459.db2.gz PNOBLZQHOFFGOK-IZZDOVSWSA-N 0 0 467.437 4.667 50 5 JJBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016525125 527172166 /nfs/dbraw/zinc/17/21/66/527172166.db2.gz JKUBFURSRCAJQH-UHFFFAOYSA-N 0 0 477.908 4.880 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1ncnc2sc3c(c21)CCCC3 ZINC000012311337 527339813 /nfs/dbraw/zinc/33/98/13/527339813.db2.gz AFVLGIJADVEUDP-UHFFFAOYSA-N 0 0 490.632 4.804 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1 ZINC000016345820 527362010 /nfs/dbraw/zinc/36/20/10/527362010.db2.gz WINAMTLIRAPKJJ-UHFFFAOYSA-N 0 0 455.765 4.530 50 5 JJBARN O=C(Nc1ccccc1N1CCCN(Cc2cc(F)cc(F)c2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000034735166 527426227 /nfs/dbraw/zinc/42/62/27/527426227.db2.gz IBUNYVXIXUAVRQ-UHFFFAOYSA-N 0 0 466.444 4.958 50 5 JJBARN Cn1ccnc1[C@@H](NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000016263048 527451545 /nfs/dbraw/zinc/45/15/45/527451545.db2.gz DCWZNQIGWYFQRA-IBGZPJMESA-N 0 0 481.862 4.708 50 5 JJBARN O=C(NC(=S)Nc1cccc2cc(O)ccc21)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016393942 527461945 /nfs/dbraw/zinc/46/19/45/527461945.db2.gz AWIUOTKFIXLVST-UHFFFAOYSA-N 0 0 450.520 4.571 50 5 JJBARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002664100 527536809 /nfs/dbraw/zinc/53/68/09/527536809.db2.gz QAXXMRDSSYHUBC-TYZQSYOASA-N 0 0 468.897 4.634 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cccc([N+](=O)[O-])c2C)c1S(=O)(=O)c1ccc(C)cc1 ZINC000017051115 527548306 /nfs/dbraw/zinc/54/83/06/527548306.db2.gz WHJWOZHPHARATG-UHFFFAOYSA-N 0 0 491.525 4.758 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1S(=O)(=O)c1ccccc1 ZINC000016976884 527549048 /nfs/dbraw/zinc/54/90/48/527549048.db2.gz DJTTVDCAYLNOQA-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN O=C(NCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000020436432 527640072 /nfs/dbraw/zinc/64/00/72/527640072.db2.gz AYAFOSVYVAWGNJ-UHFFFAOYSA-N 0 0 483.308 4.530 50 5 JJBARN CCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291086 535998038 /nfs/dbraw/zinc/99/80/38/535998038.db2.gz CHBQCBOQCHVUSO-UHFFFAOYSA-N 0 0 463.519 4.689 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000000823481 553787307 /nfs/dbraw/zinc/78/73/07/553787307.db2.gz LFHRZSQXOCTFGJ-UHFFFAOYSA-N 0 0 450.491 4.873 50 5 JJBARN O=C(Nc1cc(O)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000000825572 553787756 /nfs/dbraw/zinc/78/77/56/553787756.db2.gz RPSNTHSQPUSQAN-UHFFFAOYSA-N 0 0 477.786 4.935 50 5 JJBARN COc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000827001 553788684 /nfs/dbraw/zinc/78/86/84/553788684.db2.gz UNXGYNYOGPLRQD-UHFFFAOYSA-N 0 0 463.397 4.646 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000000863689 553803853 /nfs/dbraw/zinc/80/38/53/553803853.db2.gz MNOFSZLYWRQVFW-UHFFFAOYSA-N 0 0 461.503 4.587 50 5 JJBARN CCOc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc(OCC)c1OCC ZINC000001174271 553924743 /nfs/dbraw/zinc/92/47/43/553924743.db2.gz AIPQYXUZXQYDER-UHFFFAOYSA-N 0 0 467.931 4.571 50 5 JJBARN CCOc1cc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O ZINC000002069213 554021617 /nfs/dbraw/zinc/02/16/17/554021617.db2.gz XXEWNBKYMKWLNH-VIZOYTHASA-N 0 0 465.245 4.570 50 5 JJBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000002089685 554034144 /nfs/dbraw/zinc/03/41/44/554034144.db2.gz PTRZIEGDHCXEQB-ZDUSSCGKSA-N 0 0 474.539 4.765 50 5 JJBARN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002092479 554035876 /nfs/dbraw/zinc/03/58/76/554035876.db2.gz ZPFDOMWVRJQJKA-IBGZPJMESA-N 0 0 455.507 4.862 50 5 biogenic JJBARN CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002095790 554040320 /nfs/dbraw/zinc/04/03/20/554040320.db2.gz SFCZJYKEFXBMQA-SFHVURJKSA-N 0 0 457.548 4.806 50 5 biogenic JJBARN COc1cc([N+](=O)[O-])c(OC)cc1SCC1N=NC(=S)N1c1cccc(Cl)c1C ZINC000002161038 554074298 /nfs/dbraw/zinc/07/42/98/554074298.db2.gz QITHORHTCDWKCL-UHFFFAOYSA-N 0 0 452.945 4.736 50 5 JJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002218112 554099321 /nfs/dbraw/zinc/09/93/21/554099321.db2.gz NLNCQQRUUIBSAF-UHFFFAOYSA-N 0 0 455.518 4.652 50 5 JJBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@H](C)CC)c3=O)cc1 ZINC000002222048 554101402 /nfs/dbraw/zinc/10/14/02/554101402.db2.gz RVNVUIAUYIISRF-MRXNPFEDSA-N 0 0 455.518 4.821 50 5 JJBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1[N+](=O)[O-] ZINC000002226581 554103552 /nfs/dbraw/zinc/10/35/52/554103552.db2.gz ZIZJASTXDHGSPW-UHFFFAOYSA-N 0 0 456.506 4.855 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1OC ZINC000002245148 554110846 /nfs/dbraw/zinc/11/08/46/554110846.db2.gz WBYGYLAWKWWUNK-UHFFFAOYSA-N 0 0 471.561 4.600 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1 ZINC000002247638 554112418 /nfs/dbraw/zinc/11/24/18/554112418.db2.gz FIHFKFIPUQEPHI-UHFFFAOYSA-N 0 0 453.546 4.969 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1 ZINC000002251886 554115735 /nfs/dbraw/zinc/11/57/35/554115735.db2.gz AXNPXKJRJDTLFO-UHFFFAOYSA-N 0 0 467.529 4.884 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1Cc1ccc(Cl)cc1 ZINC000002253558 554116919 /nfs/dbraw/zinc/11/69/19/554116919.db2.gz URKNYPAHXVCANB-UHFFFAOYSA-N 0 0 495.926 4.773 50 5 JJBARN COc1ccc(Cn2c3ncn(CCc4ccccc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002262366 554122625 /nfs/dbraw/zinc/12/26/25/554122625.db2.gz AKXVBUASPDSNDS-UHFFFAOYSA-N 0 0 461.525 4.594 50 5 JJBARN Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000002324456 554148866 /nfs/dbraw/zinc/14/88/66/554148866.db2.gz UYSBKEVWWFHMKF-GOSISDBHSA-N 0 0 482.246 4.510 50 5 JJBARN Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000002401241 554185887 /nfs/dbraw/zinc/18/58/87/554185887.db2.gz LLDIQRIMKKLWCQ-FQEVSTJZSA-N 0 0 492.285 4.917 50 5 JJBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)c1 ZINC000002401855 554186388 /nfs/dbraw/zinc/18/63/88/554186388.db2.gz UPZVXZCWOBHAIS-UHFFFAOYSA-N 0 0 457.534 4.655 50 5 JJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002685916 554282983 /nfs/dbraw/zinc/28/29/83/554282983.db2.gz HTVYDZWYXUWSJY-JOCHJYFZSA-N 0 0 498.308 4.989 50 5 JJBARN CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002848589 554377361 /nfs/dbraw/zinc/37/73/61/554377361.db2.gz XECSDHARSLSHRE-UHFFFAOYSA-N 0 0 451.430 4.623 50 5 JJBARN CCCCc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000002854913 554382341 /nfs/dbraw/zinc/38/23/41/554382341.db2.gz TYUKPRLTCZYOBZ-UHFFFAOYSA-N 0 0 467.547 4.771 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000002856118 554382929 /nfs/dbraw/zinc/38/29/29/554382929.db2.gz XHQUZJKOWKPIFA-MHZLTWQESA-N 0 0 452.466 4.755 50 5 JJBARN CCc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002876416 554398688 /nfs/dbraw/zinc/39/86/88/554398688.db2.gz WEZWZDZFRFBRJZ-UHFFFAOYSA-N 0 0 467.547 4.608 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000002879691 554401108 /nfs/dbraw/zinc/40/11/08/554401108.db2.gz KVXLPSPMZYJMAW-UHFFFAOYSA-N 0 0 469.519 4.582 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1Br ZINC000006878387 554559735 /nfs/dbraw/zinc/55/97/35/554559735.db2.gz YLOGFAIKAQLCEA-UHFFFAOYSA-N 0 0 476.356 4.675 50 5 JJBARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000006886543 554560446 /nfs/dbraw/zinc/56/04/46/554560446.db2.gz JQVBAHZFUSUKQC-UDWIEESQSA-N 0 0 463.471 4.838 50 5 JJBARN CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000008497974 554600859 /nfs/dbraw/zinc/60/08/59/554600859.db2.gz ZOBDWJWOXOOQBT-QQNJPBSNSA-N 0 0 474.900 4.741 50 5 JJBARN O=C(NC[C@H]1C[C@H](c2ccccc2)N(c2ccccc2)O1)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008762817 554662663 /nfs/dbraw/zinc/66/26/63/554662663.db2.gz CSXIPRMXWPTRKN-KAYWLYCHSA-N 0 0 486.572 4.879 50 5 JJBARN CCOC(=O)c1cccc(NC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)c1 ZINC000008792156 554685363 /nfs/dbraw/zinc/68/53/63/554685363.db2.gz AGKLRKMJMLUHHF-UHFFFAOYSA-N 0 0 491.503 4.786 50 5 biogenic JJBARN COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000008836192 554735871 /nfs/dbraw/zinc/73/58/71/554735871.db2.gz MAELGRJYCNVOHT-CJFMBICVSA-N 0 0 461.474 4.863 50 5 JJBARN COc1ccccc1Cn1c2ncn(Cc3ccc(C)cc3)c(=O)c2c2nc3ccccc3nc21 ZINC000008836724 554736774 /nfs/dbraw/zinc/73/67/74/554736774.db2.gz OYYLYVWHOGMGOI-UHFFFAOYSA-N 0 0 461.525 4.708 50 5 JJBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)sc2c1CCCC2 ZINC000008856814 554753037 /nfs/dbraw/zinc/75/30/37/554753037.db2.gz KZBJECUMTUFBKR-UHFFFAOYSA-N 0 0 457.552 4.954 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c1 ZINC000008868062 554761794 /nfs/dbraw/zinc/76/17/94/554761794.db2.gz LINFBAOBSWGIKK-UHFFFAOYSA-N 0 0 483.590 4.732 50 5 JJBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccc(OC)cc1 ZINC000008868905 554762700 /nfs/dbraw/zinc/76/27/00/554762700.db2.gz DZKGQEWOAQWCNQ-UHFFFAOYSA-N 0 0 461.411 4.762 50 5 JJBARN Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1 ZINC000008869961 554764311 /nfs/dbraw/zinc/76/43/11/554764311.db2.gz UOMAIBDYGSLVHC-ONUIUJJFSA-N 0 0 482.540 4.823 50 5 JJBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCCc1ccc(OC)cc1 ZINC000008915387 554809170 /nfs/dbraw/zinc/80/91/70/554809170.db2.gz ROXLFWGGAMUONV-UHFFFAOYSA-N 0 0 475.438 4.804 50 5 JJBARN Cc1ccccc1CN1c2ccc(Cl)cc2[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000008922777 554819791 /nfs/dbraw/zinc/81/97/91/554819791.db2.gz QECQEXCTBLACAW-XMMPIXPASA-N 0 0 450.878 4.564 50 5 JJBARN COc1cc(-c2nc3c(c4nc5ccccc5n42)c(=O)c(C)nn3-c2ccccc2)cc(OC)c1OC ZINC000009002151 554859432 /nfs/dbraw/zinc/85/94/32/554859432.db2.gz KOAIPFJNJIXGSS-UHFFFAOYSA-N 0 0 493.523 4.583 50 5 JJBARN COc1ccc(-c2nc3c(c4nc5ccccc5n42)c(=O)c(C)nn3-c2ccccc2)cc1OC ZINC000009002154 554859456 /nfs/dbraw/zinc/85/94/56/554859456.db2.gz YXGYVVLFNPLVGY-UHFFFAOYSA-N 0 0 463.497 4.574 50 5 JJBARN CNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000009114529 554901412 /nfs/dbraw/zinc/90/14/12/554901412.db2.gz DKWLHBUAJBPVTK-JTQLQIEISA-N 0 0 456.505 4.581 50 5 JJBARN 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CC(C)COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000010060059 555612006 /nfs/dbraw/zinc/61/20/06/555612006.db2.gz MBFHSOCHNHWTFO-UHFFFAOYSA-N 0 0 451.445 4.611 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060399 555612944 /nfs/dbraw/zinc/61/29/44/555612944.db2.gz RFPOWBXUAVXHSC-YADHBBJMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060432 555613166 /nfs/dbraw/zinc/61/31/66/555613166.db2.gz HUYZBCQYFQRAAN-DHIUTWEWSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060408 555613196 /nfs/dbraw/zinc/61/31/96/555613196.db2.gz CURHWWJWBBIZPA-FGZHOGPDSA-N 0 0 455.474 4.576 50 5 JJBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000010086003 555617107 /nfs/dbraw/zinc/61/71/07/555617107.db2.gz LIRILMFJESJYBE-VQHVLOKHSA-N 0 0 471.922 4.951 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000013839003 555630900 /nfs/dbraw/zinc/63/09/00/555630900.db2.gz PDNBSQMPNIOSDX-PKTZIBPZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc21 ZINC000010187677 555643890 /nfs/dbraw/zinc/64/38/90/555643890.db2.gz HTPGWUIHKJSJIF-MDWZMJQESA-N 0 0 476.514 4.863 50 5 JJBARN Cc1cccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c1C ZINC000010211527 555646346 /nfs/dbraw/zinc/64/63/46/555646346.db2.gz CNSLMDDVQBQBLY-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(Cl)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133623 555657903 /nfs/dbraw/zinc/65/79/03/555657903.db2.gz VEZPJXCRXISNIH-LJQANCHMSA-N 0 0 485.953 4.984 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(C)cc3C)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020134008 555658433 /nfs/dbraw/zinc/65/84/33/555658433.db2.gz JVPJSDNZNBECES-NRFANRHFSA-N 0 0 479.562 4.947 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(C(F)(F)F)nc2N1 ZINC000020134480 555659053 /nfs/dbraw/zinc/65/90/53/555659053.db2.gz XRWYKAPWAVZOCI-MRXNPFEDSA-N 0 0 478.818 4.786 50 5 JJBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1[N+](=O)[O-] ZINC000013961360 555665903 /nfs/dbraw/zinc/66/59/03/555665903.db2.gz LPFIPWYOYNZKDN-UHFFFAOYSA-N 0 0 457.796 4.677 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(Cl)c3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020181712 555689293 /nfs/dbraw/zinc/68/92/93/555689293.db2.gz VBBIYCGDYYBVAZ-IBGZPJMESA-N 0 0 485.953 4.984 50 5 JJBARN CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)o2)cc1 ZINC000020241253 555736840 /nfs/dbraw/zinc/73/68/40/555736840.db2.gz FAQXKTFEBYGUDV-UHFFFAOYSA-N 0 0 480.590 4.703 50 5 JJBARN COc1ccc(CNC(=O)CSc2nc3cc(Cl)c(C)c(Cl)c3o2)cc1[N+](=O)[O-] ZINC000020295422 555763634 /nfs/dbraw/zinc/76/36/34/555763634.db2.gz WWVGNQNETUPFPD-UHFFFAOYSA-N 0 0 456.307 4.768 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1 ZINC000011280968 555771073 /nfs/dbraw/zinc/77/10/73/555771073.db2.gz UWMTVXOEABHFDL-UHFFFAOYSA-N 0 0 453.455 4.614 50 5 JJBARN COc1ccc(-c2nc(C(=O)OCc3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])cs2)cc1 ZINC000011508795 555784889 /nfs/dbraw/zinc/78/48/89/555784889.db2.gz UVJOYIBPKXVGSI-UHFFFAOYSA-N 0 0 466.418 4.694 50 5 JJBARN Cc1ccc(S(=O)(=O)N(C(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1 ZINC000011617143 555792230 /nfs/dbraw/zinc/79/22/30/555792230.db2.gz NIHHIVSLOAIDLK-UHFFFAOYSA-N 0 0 488.909 4.694 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc2c3c(cccc31)CC2 ZINC000020530836 555798131 /nfs/dbraw/zinc/79/81/31/555798131.db2.gz CJUDKRGDDMPSFW-LJAQVGFWSA-N 0 0 478.504 4.854 50 5 JJBARN Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000014361383 555799535 /nfs/dbraw/zinc/79/95/35/555799535.db2.gz XQRAHVXXFMCBKM-UHFFFAOYSA-N 0 0 487.921 4.569 50 5 JJBARN CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020550434 555807209 /nfs/dbraw/zinc/80/72/09/555807209.db2.gz SGOKSUXZCZIPKJ-UHFFFAOYSA-N 0 0 486.532 4.541 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(Cl)cc1)OC2=O ZINC000012274608 555948495 /nfs/dbraw/zinc/94/84/95/555948495.db2.gz PQWLOXJMHDGCQY-FQEVSTJZSA-N 0 0 452.850 4.963 50 5 JJBARN CCCCn1c2nc(-c3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)n(CC)c2c(=O)[nH]c1=O ZINC000012529383 555998998 /nfs/dbraw/zinc/99/89/98/555998998.db2.gz YZDKWYNSSXRGRP-UHFFFAOYSA-N 0 0 479.562 4.741 50 5 JJBARN Cc1ccc(-c2noc([C@H](C)N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000012536541 556009569 /nfs/dbraw/zinc/00/95/69/556009569.db2.gz AJLFMBQGYLCQBO-HNNXBMFYSA-N 0 0 461.444 4.855 50 5 JJBARN C[C@H](Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000012551746 556033916 /nfs/dbraw/zinc/03/39/16/556033916.db2.gz KXGXGGLYMZLOCR-ZDUSSCGKSA-N 0 0 480.477 4.921 50 5 JJBARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000015868231 556045180 /nfs/dbraw/zinc/04/51/80/556045180.db2.gz LUYXSRBKBWZQBB-ZDUSSCGKSA-N 0 0 484.335 4.935 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(F)cc1F ZINC000012563814 556059064 /nfs/dbraw/zinc/05/90/64/556059064.db2.gz GCFQKNHYHAJSHU-UHFFFAOYSA-N 0 0 470.457 4.951 50 5 JJBARN Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000015895831 556062049 /nfs/dbraw/zinc/06/20/49/556062049.db2.gz QWXKLCOXZDLKMH-UHFFFAOYSA-N 0 0 490.335 4.719 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(C(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000012568705 556069709 /nfs/dbraw/zinc/06/97/09/556069709.db2.gz LBKVYHKJMGMKOA-UHFFFAOYSA-N 0 0 481.574 4.800 50 5 JJBARN Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3ccccc3[N+](=O)[O-])sc3c2CCCC3)cc1 ZINC000012575748 556075376 /nfs/dbraw/zinc/07/53/76/556075376.db2.gz KRORGRIQARKLQB-UHFFFAOYSA-N 0 0 478.526 4.870 50 5 JJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc([N+](=O)[O-])c2)c1 ZINC000012586031 556083409 /nfs/dbraw/zinc/08/34/09/556083409.db2.gz PUVFDQFXIUAISZ-UHFFFAOYSA-N 0 0 460.895 4.683 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccccc1 ZINC000023983908 556112155 /nfs/dbraw/zinc/11/21/55/556112155.db2.gz JFBZMDNVNLWLNV-UHFFFAOYSA-N 0 0 479.518 4.542 50 5 JJBARN Cc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@H]34)C2O)c(C)c1 ZINC000016037668 556119909 /nfs/dbraw/zinc/11/99/09/556119909.db2.gz GCOCJEDTOZNSAO-QUMGSSFMSA-N 0 0 493.519 4.610 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(C)c(C)ccc1[N+](=O)[O-])CC2 ZINC000012921485 556140263 /nfs/dbraw/zinc/14/02/63/556140263.db2.gz RIQZWXISVVZVKL-RUZDIDTESA-N 0 0 481.574 4.877 50 5 JJBARN Nc1ccc(C(=O)OCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)cc1[N+](=O)[O-] ZINC000013040842 556245089 /nfs/dbraw/zinc/24/50/89/556245089.db2.gz DNFHNHJFRUDIGU-JOCHJYFZSA-N 0 0 485.290 4.904 50 5 JJBARN COc1ccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000027019767 556270448 /nfs/dbraw/zinc/27/04/48/556270448.db2.gz HVUXMCPIHFKIPS-UHFFFAOYSA-N 0 0 481.313 4.946 50 5 JJBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(Br)ccc1I ZINC000027501073 556281734 /nfs/dbraw/zinc/28/17/34/556281734.db2.gz IJALGLNCMAQYLA-UHFFFAOYSA-N 0 0 481.471 4.868 50 5 JJBARN O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000027501168 556282150 /nfs/dbraw/zinc/28/21/50/556282150.db2.gz KKHBQOQQRHTCHC-UHFFFAOYSA-N 0 0 475.198 4.853 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1C ZINC000027521909 556285121 /nfs/dbraw/zinc/28/51/21/556285121.db2.gz HVKJVJBLHAHWIT-STZFKDTASA-N 0 0 465.893 4.975 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522032 556285428 /nfs/dbraw/zinc/28/54/28/556285428.db2.gz FPFUVRUSRSVJKL-NDENLUEZSA-N 0 0 466.837 4.566 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1C ZINC000027521945 556285436 /nfs/dbraw/zinc/28/54/36/556285436.db2.gz ULVMSONJEYPPPW-STZFKDTASA-N 0 0 465.893 4.975 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522133 556285740 /nfs/dbraw/zinc/28/57/40/556285740.db2.gz UPADGFUEIIQNKJ-JAIQZWGSSA-N 0 0 466.837 4.566 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522291 556286051 /nfs/dbraw/zinc/28/60/51/556286051.db2.gz CIBZJORXVZPXRK-UNOMPAQXSA-N 0 0 472.885 4.833 50 5 JJBARN CCCCOc1ccc(C(=O)NC(C=Nc2ccc([N+](=O)[O-])cc2Cl)C(=O)OCC)cc1 ZINC000027527330 556287423 /nfs/dbraw/zinc/28/74/23/556287423.db2.gz URHQDJAMTBSBQL-ZHZULCJRSA-N 0 0 461.902 4.674 50 5 JJBARN COc1ccc(C(=O)Nn2c(=O)c3ccccc3nc2-c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-] ZINC000027527564 556288516 /nfs/dbraw/zinc/28/85/16/556288516.db2.gz OYNVZLXWRBQQCA-UHFFFAOYSA-N 0 0 472.501 4.662 50 5 JJBARN Cc1nn(-c2ccc(C)cc2C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1S(=O)(=O)c1ccccc1 ZINC000013097534 556294135 /nfs/dbraw/zinc/29/41/35/556294135.db2.gz FVXRKPPDDCGZQE-UHFFFAOYSA-N 0 0 491.525 4.758 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2CC(C)C)cc1 ZINC000013098791 556298315 /nfs/dbraw/zinc/29/83/15/556298315.db2.gz GUVJKGPIYSJVOK-UHFFFAOYSA-N 0 0 475.958 4.902 50 5 JJBARN O=[N+]([O-])c1ccccc1OCc1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 ZINC000013101837 556302646 /nfs/dbraw/zinc/30/26/46/556302646.db2.gz UAGVVAMBGJLBMT-UHFFFAOYSA-N 0 0 458.883 4.504 50 5 JJBARN COc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013109992 556310401 /nfs/dbraw/zinc/31/04/01/556310401.db2.gz NURWCUCZXOQPBW-UHFFFAOYSA-N 0 0 474.828 4.984 50 5 JJBARN O=C(N[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Br ZINC000019143242 556331684 /nfs/dbraw/zinc/33/16/84/556331684.db2.gz NXAFTARJGQKBMH-CQSZACIVSA-N 0 0 468.518 4.862 50 5 JJBARN CN(CC(=O)c1c2ccccc2[nH]c1-c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013137411 556368124 /nfs/dbraw/zinc/36/81/24/556368124.db2.gz MCEVQNSHTAFARY-UHFFFAOYSA-N 0 0 483.933 4.900 50 5 JJBARN CSc1ccc(C(=O)c2ccccc2C(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc1[N+](=O)[O-] ZINC000030880304 556386326 /nfs/dbraw/zinc/38/63/26/556386326.db2.gz AGHSKKZXYWNSPQ-UHFFFAOYSA-N 0 0 491.569 4.875 50 5 JJBARN O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000032810180 556500684 /nfs/dbraw/zinc/50/06/84/556500684.db2.gz OYKKIWSIXXUJPU-UHFFFAOYSA-N 0 0 483.406 4.854 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008682949 562951662 /nfs/dbraw/zinc/95/16/62/562951662.db2.gz BETYVEVROYAGKR-OWXSRONMSA-N 0 0 494.525 4.503 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1 ZINC000008686214 562952724 /nfs/dbraw/zinc/95/27/24/562952724.db2.gz MCIRLFAXLUNNCG-HACGYAERSA-N 0 0 463.581 4.609 50 5 JJBARN O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000008462934 569591769 /nfs/dbraw/zinc/59/17/69/569591769.db2.gz PQXFBJUEVAOFII-WJOKGBTCSA-N 0 0 488.387 4.852 50 5 JJBARN O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1 ZINC000008722215 569598929 /nfs/dbraw/zinc/59/89/29/569598929.db2.gz PKWHCFJGRBMCEM-HYARGMPZSA-N 0 0 489.509 4.849 50 5 JJBARN Cc1ccccc1-n1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O ZINC000008737846 569602167 /nfs/dbraw/zinc/60/21/67/569602167.db2.gz AKEBAIHBHUXGLU-JXMROGBWSA-N 0 0 499.264 4.970 50 5 JJBARN CC(=O)N1N=C(c2cccc(F)c2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819767 569636035 /nfs/dbraw/zinc/63/60/35/569636035.db2.gz QLSPHBYOUWRVCX-QFIPXVFZSA-N 0 0 466.381 4.674 50 5 JJBARN Cc1ccc(N(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034675664 569641178 /nfs/dbraw/zinc/64/11/78/569641178.db2.gz NJNJVDWKFTZIMN-UHFFFAOYSA-N 0 0 465.575 4.763 50 5 JJBARN O=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681467 569643375 /nfs/dbraw/zinc/64/33/75/569643375.db2.gz IWFUFLSWCJYTKY-UHFFFAOYSA-N 0 0 485.466 4.583 50 5 JJBARN CCn1c(=O)c2c3c(sc2nc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C[C@@H](C)CC3 ZINC000068885772 569692485 /nfs/dbraw/zinc/69/24/85/569692485.db2.gz MTAXIYGNAYHJPE-LBPRGKRZSA-N 0 0 483.575 4.853 50 5 JJBARN COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000072280656 569701792 /nfs/dbraw/zinc/70/17/92/569701792.db2.gz GYMVVCWHASLRLT-KRWDZBQOSA-N 0 0 451.342 4.822 50 5 JJBARN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1C ZINC000035707981 569707620 /nfs/dbraw/zinc/70/76/20/569707620.db2.gz JAGUCVUNHKDVJO-QFIPXVFZSA-N 0 0 480.521 4.551 50 5 JJBARN Cc1nn2c(ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C(C)C)c1-c1ccccc1 ZINC000035709969 569707727 /nfs/dbraw/zinc/70/77/27/569707727.db2.gz KDEQVAKYBXMNPX-UHFFFAOYSA-N 0 0 484.560 4.699 50 5 JJBARN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12)c1ccccc1 ZINC000035870262 569718097 /nfs/dbraw/zinc/71/80/97/569718097.db2.gz LDGPGPSPEVEWQT-QCIUDXLNSA-N 0 0 490.991 4.993 50 5 JJBARN O=[N+]([O-])c1cccc([C@H]2CC(c3cccc(Br)c3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000089847718 569720044 /nfs/dbraw/zinc/72/00/44/569720044.db2.gz OHSDRDZYHAKELX-OAQYLSRUSA-N 0 0 486.347 4.897 50 5 JJBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035884477 569720163 /nfs/dbraw/zinc/72/01/63/569720163.db2.gz BQTANLQOXVUYRQ-QFIPXVFZSA-N 0 0 463.465 4.686 50 5 JJBARN COc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035910934 569726149 /nfs/dbraw/zinc/72/61/49/569726149.db2.gz ASJKCJANHKFVOV-DEOSSOPVSA-N 0 0 463.515 4.943 50 5 JJBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1cccc(C)c1 ZINC000035911456 569726749 /nfs/dbraw/zinc/72/67/49/569726749.db2.gz XRDAEBWIIRJCBV-UHFFFAOYSA-N 0 0 481.512 4.960 50 5 JJBARN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)Nc2nc(C3CC3)nc3scc(-c4ccccc4)c32)cc1 ZINC000095957058 569731632 /nfs/dbraw/zinc/73/16/32/569731632.db2.gz WOQJAGXVEZSCFO-TZIWHRDSSA-N 0 0 462.531 4.650 50 5 JJBARN Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)/C=C\c3ccccc3[N+](=O)[O-])cc2Cl)n1 ZINC000098009194 569749550 /nfs/dbraw/zinc/74/95/50/569749550.db2.gz XCVKTECIUCIBJL-JXMNSVBMSA-N 0 0 467.913 4.913 50 5 JJBARN COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100821766 569771437 /nfs/dbraw/zinc/77/14/37/569771437.db2.gz ZZANMYVURWTKRN-SFHVURJKSA-N 0 0 498.948 4.628 50 5 JJBARN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101004877 569778896 /nfs/dbraw/zinc/77/88/96/569778896.db2.gz BJOANDBKICRTSZ-USXRGHEGSA-N 0 0 494.511 4.903 50 5 JJBARN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101004432 569778920 /nfs/dbraw/zinc/77/89/20/569778920.db2.gz MIIMRDNPAADAMH-QFIPXVFZSA-N 0 0 468.473 4.503 50 5 JJBARN O=C(c1ccc(Br)cc1)[C@H]1C(=O)N(c2ccccc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101064388 569780914 /nfs/dbraw/zinc/78/09/14/569780914.db2.gz BKAHTEOQRMKSPK-VQTJNVASSA-N 0 0 494.301 4.654 50 5 JJBARN Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000037554546 569794828 /nfs/dbraw/zinc/79/48/28/569794828.db2.gz OHSDANIXNHDLRT-UHFFFAOYSA-N 0 0 470.573 4.876 50 5 JJBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102758499 569821564 /nfs/dbraw/zinc/82/15/64/569821564.db2.gz OFCILHBPDUWKEH-DNVJHFABSA-N 0 0 477.904 4.862 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000102765709 569822810 /nfs/dbraw/zinc/82/28/10/569822810.db2.gz BZPAHXGGPZOEPF-RJGXRXQPSA-N 0 0 477.904 4.916 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102768094 569823281 /nfs/dbraw/zinc/82/32/81/569823281.db2.gz FDQDELDTXWZPNF-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(O)c23)cc1 ZINC000103590952 569836451 /nfs/dbraw/zinc/83/64/51/569836451.db2.gz SUFMMOGATWGVPE-TZIWHRDSSA-N 0 0 481.295 4.684 50 5 JJBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 ZINC000106851510 569855799 /nfs/dbraw/zinc/85/57/99/569855799.db2.gz CEVUPOXUIMDALX-GOSISDBHSA-N 0 0 491.567 4.899 50 5 JJBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1ccc(NC(=O)C2CC2)cc1 ZINC000109018667 569860305 /nfs/dbraw/zinc/86/03/05/569860305.db2.gz ZLLXECBVIHKPCF-DLBZAZTESA-N 0 0 486.594 4.537 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000137680293 569865162 /nfs/dbraw/zinc/86/51/62/569865162.db2.gz QFBRVYRJRGJSGC-BHDDXSALSA-N 0 0 498.322 4.948 50 5 JJBARN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 ZINC000169677671 569868839 /nfs/dbraw/zinc/86/88/39/569868839.db2.gz DCMPPHWUSUHTDX-FODJJAHYSA-N 0 0 490.991 4.993 50 5 JJBARN O=C(CCNc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000226762503 570038259 /nfs/dbraw/zinc/03/82/59/570038259.db2.gz DWKQWVPQEGTSQJ-UHFFFAOYSA-N 0 0 462.462 4.873 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000226983863 570039536 /nfs/dbraw/zinc/03/95/36/570039536.db2.gz FPWJGVZMUJRDLG-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12)c1ccccc1 ZINC000229848088 570041472 /nfs/dbraw/zinc/04/14/72/570041472.db2.gz IFNNTLRWUOBOLE-RBVMOCNTSA-N 0 0 499.910 4.521 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 ZINC000245245209 570058929 /nfs/dbraw/zinc/05/89/29/570058929.db2.gz BZPAHXGGPZOEPF-DNVJHFABSA-N 0 0 477.904 4.916 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247786 570059400 /nfs/dbraw/zinc/05/94/00/570059400.db2.gz XHJPICMRXHBYBX-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)N[C@@H](C)c4ccccc4)[C@H]3C2)cc1 ZINC000248099524 570074208 /nfs/dbraw/zinc/07/42/08/570074208.db2.gz JGYPXAFGRIVQNG-QOAWAWRESA-N 0 0 470.573 4.648 50 5 JJBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248121474 570074473 /nfs/dbraw/zinc/07/44/73/570074473.db2.gz RVJVYDUKCZRLAQ-ILBGXUMGSA-N 0 0 460.509 4.549 50 5 JJBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1 ZINC000001047023 194008655 /nfs/dbraw/zinc/00/86/55/194008655.db2.gz SLYIXTGPQLILDS-UHFFFAOYSA-N 0 0 485.449 4.559 50 5 JJBARN Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001050254 194009945 /nfs/dbraw/zinc/00/99/45/194009945.db2.gz FEJCMJVNVNCVIS-UHFFFAOYSA-N 0 0 451.504 4.698 50 5 JJBARN Cc1cc2c(ccc([N+](=O)[O-])c2CS(=O)(=O)c2ccc(C)cc2)n1S(=O)(=O)c1ccc(C)cc1 ZINC000001007541 194002042 /nfs/dbraw/zinc/00/20/42/194002042.db2.gz HLUIPKXTQUMGFB-UHFFFAOYSA-N 0 0 498.582 4.686 50 5 JJBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001095932 194022987 /nfs/dbraw/zinc/02/29/87/194022987.db2.gz MSVDTPDKWCIYJY-UHFFFAOYSA-N 0 0 466.906 4.678 50 5 JJBARN O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000001078471 194019481 /nfs/dbraw/zinc/01/94/81/194019481.db2.gz KLKPVXCRTMQSNF-UHFFFAOYSA-N 0 0 482.901 4.739 50 5 JJBARN COc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1 ZINC000001080320 194019910 /nfs/dbraw/zinc/01/99/10/194019910.db2.gz YSBAZEIRTFWJMX-UHFFFAOYSA-N 0 0 450.472 4.767 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001146031 194047817 /nfs/dbraw/zinc/04/78/17/194047817.db2.gz LVQRAIMCGUXGFO-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN O=C1[C@H]2[C@H](C(=O)N1c1nnc(-c3cccc([N+](=O)[O-])c3)s1)C1c3ccccc3C2c2ccccc21 ZINC000001131755 194039592 /nfs/dbraw/zinc/03/95/92/194039592.db2.gz OLQPCUQIUIWSIT-LIKPIUCQSA-N 0 0 480.505 4.510 50 5 JJBARN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000001131578 194039609 /nfs/dbraw/zinc/03/96/09/194039609.db2.gz RMZUXNNXKKBHKJ-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001133778 194040729 /nfs/dbraw/zinc/04/07/29/194040729.db2.gz BSKDJEZSADGCQE-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(OCc1ccc(Br)cc1)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001136201 194042280 /nfs/dbraw/zinc/04/22/80/194042280.db2.gz PKDCWMKKDNVHCT-UHFFFAOYSA-N 0 0 481.258 4.515 50 5 JJBARN C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1cccc(Cl)c1 ZINC000001137787 194043065 /nfs/dbraw/zinc/04/30/65/194043065.db2.gz IPXZINVIOKVWTO-CQSZACIVSA-N 0 0 452.850 4.929 50 5 JJBARN CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001156976 194052882 /nfs/dbraw/zinc/05/28/82/194052882.db2.gz AUJARQBBYJSTHZ-UHFFFAOYSA-N 0 0 485.345 4.527 50 5 JJBARN O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001170810 194059668 /nfs/dbraw/zinc/05/96/68/194059668.db2.gz QFIBPWHAZFRDRM-QFIPXVFZSA-N 0 0 474.498 4.663 50 5 JJBARN CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000001160451 194054563 /nfs/dbraw/zinc/05/45/63/194054563.db2.gz QGHAQMSGDHVWRN-MRXNPFEDSA-N 0 0 460.313 4.824 50 5 JJBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-] ZINC000001190325 194065591 /nfs/dbraw/zinc/06/55/91/194065591.db2.gz XUXNHRPXBPOBRU-STZFKDTASA-N 0 0 466.453 4.801 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000001232148 194077021 /nfs/dbraw/zinc/07/70/21/194077021.db2.gz MTGFLIMYEGBELY-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000001232889 194077345 /nfs/dbraw/zinc/07/73/45/194077345.db2.gz SURNPISUQPYUSH-AWEZNQCLSA-N 0 0 468.518 4.862 50 5 JJBARN COc1ccc(C(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(OC)c(OC)c2)cc1OC ZINC000001212076 194071410 /nfs/dbraw/zinc/07/14/10/194071410.db2.gz VDXCNKFJWPJCQL-MDWZMJQESA-N 0 0 478.501 4.548 50 5 JJBARN Cc1c(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C(C)(C)C)c(=O)n(-c2ccccc2)n1C ZINC000001776550 194138048 /nfs/dbraw/zinc/13/80/48/194138048.db2.gz XIXUQQDDBCVNBZ-BZZOAKBMSA-N 0 0 463.563 4.910 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000001846157 194149669 /nfs/dbraw/zinc/14/96/69/194149669.db2.gz AVBQTBHDYCCZQT-UHFFFAOYSA-N 0 0 477.502 4.632 50 5 JJBARN Cc1ccc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c(C(C)(C)C)c1 ZINC000001891957 194153010 /nfs/dbraw/zinc/15/30/10/194153010.db2.gz ULDVHKGKRNTKMA-UHFFFAOYSA-N 0 0 489.575 4.508 50 5 JJBARN O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002821488 194165975 /nfs/dbraw/zinc/16/59/75/194165975.db2.gz AUNLCDKCAXZHAK-NRFANRHFSA-N 0 0 466.877 4.728 50 5 JJBARN 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CC(C)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002997981 194198265 /nfs/dbraw/zinc/19/82/65/194198265.db2.gz HABPJQAQLHFPFZ-UHFFFAOYSA-N 0 0 457.537 4.553 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1F)CC2 ZINC000003005819 194200669 /nfs/dbraw/zinc/20/06/69/194200669.db2.gz CUNHBWSMDRYUCF-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1C)CC2 ZINC000003006379 194201079 /nfs/dbraw/zinc/20/10/79/194201079.db2.gz HSBOHYXQYPQENB-HSZRJFAPSA-N 0 0 462.502 4.739 50 5 JJBARN CCOC(=O)C[C@@H](C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1 ZINC000003026237 194211266 /nfs/dbraw/zinc/21/12/66/194211266.db2.gz IRYUSGFGOIGOEW-IBGZPJMESA-N 0 0 486.949 4.556 50 5 JJBARN O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)NCCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003125727 194228872 /nfs/dbraw/zinc/22/88/72/194228872.db2.gz XUSOSOPJFPYFLK-UHFFFAOYSA-N 0 0 462.546 4.652 50 5 JJBARN 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CCCCn1c(CNc2ccc(F)c([N+](=O)[O-])c2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009467182 521363132 /nfs/dbraw/zinc/36/31/32/521363132.db2.gz NWTYKVUTFUUKNG-UHFFFAOYSA-N 0 0 477.562 4.526 50 5 JJBARN CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000009295925 521526467 /nfs/dbraw/zinc/52/64/67/521526467.db2.gz LMXSJRGJVIPAHD-YVLHZVERSA-N 0 0 463.309 4.993 50 5 JJBARN CCN1C(=S)N[C@@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC(C)C)=C1C ZINC000016609888 521539591 /nfs/dbraw/zinc/53/95/91/521539591.db2.gz NDROGHXBORQDDO-QFIPXVFZSA-N 0 0 496.589 4.571 50 5 JJBARN CCOC(=O)c1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000016383873 521614034 /nfs/dbraw/zinc/61/40/34/521614034.db2.gz HBMQZIBCYKWQDZ-UHFFFAOYSA-N 0 0 489.550 4.561 50 5 JJBARN CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc21 ZINC000002064354 521637720 /nfs/dbraw/zinc/63/77/20/521637720.db2.gz LYDIGNPJNRUORS-UHFFFAOYSA-N 0 0 479.547 4.638 50 5 JJBARN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000016319799 521699354 /nfs/dbraw/zinc/69/93/54/521699354.db2.gz RBLKKCJTNZPCFH-UHFFFAOYSA-N 0 0 454.914 4.902 50 5 JJBARN COc1c(Cl)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1Cl ZINC000004125320 521836256 /nfs/dbraw/zinc/83/62/56/521836256.db2.gz HBALPDYJWVUCCL-UHFFFAOYSA-N 0 0 493.391 4.863 50 5 JJBARN CCn1c(=O)c2c3c(sc2nc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C[C@H](C)CC3 ZINC000068885770 523105601 /nfs/dbraw/zinc/10/56/01/523105601.db2.gz MTAXIYGNAYHJPE-GFCCVEGCSA-N 0 0 483.575 4.853 50 5 JJBARN COc1ccc(-c2csc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)c(OC)c1 ZINC000014808286 523167887 /nfs/dbraw/zinc/16/78/87/523167887.db2.gz SBZVJNARFMXIFK-UHFFFAOYSA-N 0 0 471.538 4.934 50 5 JJBARN COc1ccc(-c2nn(C)c3sc(C(=O)Nc4cccc([N+](=O)[O-])c4C)cc23)cc1OC ZINC000020233738 523243198 /nfs/dbraw/zinc/24/31/98/523243198.db2.gz FKTBUWOMNBVIPW-UHFFFAOYSA-N 0 0 452.492 4.788 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cccc(F)c2)c(Cl)c1 ZINC000027521574 523619062 /nfs/dbraw/zinc/61/90/62/523619062.db2.gz QPKVGDSJDKZSJY-SRZZPIQSSA-N 0 0 469.856 4.806 50 5 JJBARN COc1ccc(C2=N/C(=C/c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)cc1[N+](=O)[O-] ZINC000048304144 523874179 /nfs/dbraw/zinc/87/41/79/523874179.db2.gz PJLXJMSOSVKRSB-JLHYYAGUSA-N 0 0 457.851 4.850 50 5 JJBARN CCc1ccc(NC(=O)COc2ccccc2C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000016381863 523972834 /nfs/dbraw/zinc/97/28/34/523972834.db2.gz WVSUVBCUSLUKPB-UHFFFAOYSA-N 0 0 496.951 4.670 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Br)cc1 ZINC000027521935 524340180 /nfs/dbraw/zinc/34/01/80/524340180.db2.gz DTULLAFPHRNILL-ZHZULCJRSA-N 0 0 496.317 4.776 50 5 JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000008922650 524484969 /nfs/dbraw/zinc/48/49/69/524484969.db2.gz JPWTWYZYXZYXKT-XMMPIXPASA-N 0 0 450.878 4.564 50 5 JJBARN Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1Cc1ccccc1 ZINC000016286218 525317299 /nfs/dbraw/zinc/31/72/99/525317299.db2.gz BFPQNAIMCDXIJD-UHFFFAOYSA-N 0 0 489.557 4.853 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000036348448 525458627 /nfs/dbraw/zinc/45/86/27/525458627.db2.gz ALCJNAVBAWGNRN-QFIPXVFZSA-N 0 0 456.886 4.962 50 5 JJBARN Cc1ccc(Oc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cn2)cc1C ZINC000040122685 525476206 /nfs/dbraw/zinc/47/62/06/525476206.db2.gz IYOBYZMLVAUQCY-UHFFFAOYSA-N 0 0 476.518 4.931 50 5 JJBARN COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000008666216 525682000 /nfs/dbraw/zinc/68/20/00/525682000.db2.gz HGQPSNKLAUMXFX-UHFFFAOYSA-N 0 0 488.500 4.809 50 5 JJBARN Cc1ccc(C(=O)N2CCN([C@@H](C(=O)Nc3ccc(Cl)cc3)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036311274 526111731 /nfs/dbraw/zinc/11/17/31/526111731.db2.gz QRJYUCHHEPHRFV-HSZRJFAPSA-N 0 0 484.984 4.512 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2[N+](=O)[O-])n1 ZINC000018104787 526399625 /nfs/dbraw/zinc/39/96/25/526399625.db2.gz VUOBJGAJEXUQGC-UHFFFAOYSA-N 0 0 454.533 4.890 50 5 JJBARN O=C(c1ccc2c(c1)nc1c(c2Cl)CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020286786 526731115 /nfs/dbraw/zinc/73/11/15/526731115.db2.gz HLIYFJXOJNSVSZ-UHFFFAOYSA-N 0 0 450.926 4.638 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020519594 526797655 /nfs/dbraw/zinc/79/76/55/526797655.db2.gz RLNBELBECOHQEU-TUGCOKMYSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)OCc1ccccc1 ZINC000004558601 526866929 /nfs/dbraw/zinc/86/69/29/526866929.db2.gz PSGUPSZCSBVRHF-CQSZACIVSA-N 0 0 477.757 4.504 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000004157074 526913675 /nfs/dbraw/zinc/91/36/75/526913675.db2.gz GVOFZWSWESDZHA-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN Cn1c(=O)c2c(-c3cccc([N+](=O)[O-])c3)cc(-c3ccc(-c4ccccc4)cc3)nc2n(C)c1=O ZINC000044974141 527024706 /nfs/dbraw/zinc/02/47/06/527024706.db2.gz MEESUJVYYZQNAW-UHFFFAOYSA-N 0 0 464.481 4.541 50 5 JJBARN Cn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Br)cc1 ZINC000020427661 527082046 /nfs/dbraw/zinc/08/20/46/527082046.db2.gz KLDRZNQHEUZODI-UHFFFAOYSA-N 0 0 482.747 4.537 50 5 JJBARN O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022714123 527099556 /nfs/dbraw/zinc/09/95/56/527099556.db2.gz YRTNRBROEYHKMF-UHFFFAOYSA-N 0 0 477.908 4.880 50 5 JJBARN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc([N+](=O)[O-])o1 ZINC000012488627 527177456 /nfs/dbraw/zinc/17/74/56/527177456.db2.gz OBUPKXMQBVNSOM-UHFFFAOYSA-N 0 0 456.263 4.548 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 ZINC000016226074 527259656 /nfs/dbraw/zinc/25/96/56/527259656.db2.gz RKAYIJTZGGGPLM-NXGCWKMQSA-N 0 0 482.290 4.916 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1ccccc1F)NC(=O)c1ccc(Br)cc1 ZINC000027520568 527260177 /nfs/dbraw/zinc/26/01/77/527260177.db2.gz BMQRFBKLKMYRRB-MOSHPQCFSA-N 0 0 484.281 4.906 50 5 JJBARN O=C(Nc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccccc2C1=O ZINC000016361928 527412017 /nfs/dbraw/zinc/41/20/17/527412017.db2.gz NXGISPSQLLLHKN-UHFFFAOYSA-N 0 0 498.417 4.574 50 5 JJBARN O=[N+]([O-])c1cnn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1 ZINC000022567603 527415672 /nfs/dbraw/zinc/41/56/72/527415672.db2.gz YMKGFMCUNQQNQH-UHFFFAOYSA-N 0 0 460.238 4.868 50 5 JJBARN Cn1ccnc1Sc1ccc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1[N+](=O)[O-] ZINC000003321595 527449455 /nfs/dbraw/zinc/44/94/55/527449455.db2.gz NICZSVYRZJHAEX-XNTDXEJSSA-N 0 0 485.319 4.587 50 5 JJBARN Cn1ccnc1[C@H](NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000016263049 527463574 /nfs/dbraw/zinc/46/35/74/527463574.db2.gz DCWZNQIGWYFQRA-LJQANCHMSA-N 0 0 481.862 4.708 50 5 JJBARN O=c1c2ccccc2[nH]c2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c43)CCC5)cc21 ZINC000025423148 527464324 /nfs/dbraw/zinc/46/43/24/527464324.db2.gz CPTWHGSGACIAAC-UHFFFAOYSA-N 0 0 484.581 4.799 50 5 JJBARN O=c1oc(-c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)nc2ccccc21 ZINC000001202049 527497655 /nfs/dbraw/zinc/49/76/55/527497655.db2.gz FYNFTOZKESMKCS-UHFFFAOYSA-N 0 0 463.405 4.717 50 5 JJBARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000016043912 527528503 /nfs/dbraw/zinc/52/85/03/527528503.db2.gz MYJRWZSVBPNLMW-VQHVLOKHSA-N 0 0 493.278 4.730 50 5 JJBARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000678494 553751756 /nfs/dbraw/zinc/75/17/56/553751756.db2.gz PBJSZSZIRDKLSR-HXUWFJFHSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl ZINC000000835159 553791521 /nfs/dbraw/zinc/79/15/21/553791521.db2.gz SFWXRAXGGPTFDB-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(-c2ccccc2)cc1Br ZINC000000938605 553875457 /nfs/dbraw/zinc/87/54/57/553875457.db2.gz HASCQNAJXAELSU-UHFFFAOYSA-N 0 0 495.285 4.616 50 5 JJBARN Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1[N+](=O)[O-] ZINC000001124341 553913324 /nfs/dbraw/zinc/91/33/24/553913324.db2.gz PDRZUTPSWZZCJE-UHFFFAOYSA-N 0 0 474.542 4.587 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br ZINC000001171252 553922701 /nfs/dbraw/zinc/92/27/01/553922701.db2.gz HPPCYHIFPQNBOM-UHFFFAOYSA-N 0 0 458.721 4.536 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000001174006 553924408 /nfs/dbraw/zinc/92/44/08/553924408.db2.gz WNGNCYKGYKTOGM-UHFFFAOYSA-N 0 0 452.850 4.849 50 5 JJBARN CCOC(=O)c1oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c(=O)c1-c1ccc(OC)cc1 ZINC000001463715 553975925 /nfs/dbraw/zinc/97/59/25/553975925.db2.gz CTYJOVGGEWFFHA-UHFFFAOYSA-N 0 0 489.436 4.773 50 5 biogenic JJBARN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002092480 554035892 /nfs/dbraw/zinc/03/58/92/554035892.db2.gz ZPFDOMWVRJQJKA-LJQANCHMSA-N 0 0 455.507 4.862 50 5 biogenic JJBARN COc1ccc2c3ccc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002148519 554067867 /nfs/dbraw/zinc/06/78/67/554067867.db2.gz IVWKIEICWULUGC-IBGZPJMESA-N 0 0 487.574 4.815 50 5 biogenic JJBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1 ZINC000002195578 554088949 /nfs/dbraw/zinc/08/89/49/554088949.db2.gz QJSYLGOARZGJTR-HXUWFJFHSA-N 0 0 453.546 4.805 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2OC)c3=O)cc1 ZINC000002195520 554089006 /nfs/dbraw/zinc/08/90/06/554089006.db2.gz FFWVEUSCEJMSGS-UHFFFAOYSA-N 0 0 477.524 4.544 50 5 JJBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002246949 554111906 /nfs/dbraw/zinc/11/19/06/554111906.db2.gz WXAYXPXWCCAXFV-UHFFFAOYSA-N 0 0 469.545 4.824 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000002250122 554114502 /nfs/dbraw/zinc/11/45/02/554114502.db2.gz XVSJUYOAMVLFST-UHFFFAOYSA-N 0 0 467.916 4.994 50 5 JJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)cc1 ZINC000002252159 554116058 /nfs/dbraw/zinc/11/60/58/554116058.db2.gz IFUDLLDOAXJTFN-UHFFFAOYSA-N 0 0 461.525 4.708 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1C[C@H]1CCCO1 ZINC000002252659 554116417 /nfs/dbraw/zinc/11/64/17/554116417.db2.gz PIXAOHDDKKHQGG-CQSZACIVSA-N 0 0 466.328 4.769 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1Cc1ccccc1Cl ZINC000002255084 554118070 /nfs/dbraw/zinc/11/80/70/554118070.db2.gz LFLIAVVKRVNXKS-UHFFFAOYSA-N 0 0 495.926 4.773 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1Cc1ccccc1Cl ZINC000002256691 554119107 /nfs/dbraw/zinc/11/91/07/554119107.db2.gz DASMCJVJTQLEHJ-UHFFFAOYSA-N 0 0 495.926 4.757 50 5 JJBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1Br ZINC000002260011 554121299 /nfs/dbraw/zinc/12/12/99/554121299.db2.gz QYXBYYPMKLDLMT-UHFFFAOYSA-N 0 0 493.364 4.616 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2ncn1-c1ccccc1 ZINC000002321142 554147543 /nfs/dbraw/zinc/14/75/43/554147543.db2.gz COTAPPQQFXOOHW-UHFFFAOYSA-N 0 0 468.860 4.834 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1 ZINC000002423479 554199478 /nfs/dbraw/zinc/19/94/78/554199478.db2.gz HMXONFXYOIGCCF-LJQANCHMSA-N 0 0 481.258 4.802 50 5 JJBARN COC(=O)c1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000002445134 554212271 /nfs/dbraw/zinc/21/22/71/554212271.db2.gz NZSRZORFAZFPLX-QFIPXVFZSA-N 0 0 466.449 4.779 50 5 JJBARN COC(=O)c1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000002445137 554212557 /nfs/dbraw/zinc/21/25/57/554212557.db2.gz NZSRZORFAZFPLX-JOCHJYFZSA-N 0 0 466.449 4.779 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C)C[C@@H](C)CC2 ZINC000002601658 554240150 /nfs/dbraw/zinc/24/01/50/554240150.db2.gz WYGKLADCMGSXQP-NSHDSACASA-N 0 0 468.963 4.535 50 5 JJBARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002618605 554243069 /nfs/dbraw/zinc/24/30/69/554243069.db2.gz UANHXYGTKQQXOV-SNVBAGLBSA-N 0 0 452.323 4.816 50 5 JJBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccc(F)cc1 ZINC000002685943 554283008 /nfs/dbraw/zinc/28/30/08/554283008.db2.gz JUKDCPTZLWHCQH-OAQYLSRUSA-N 0 0 457.820 4.710 50 5 JJBARN O=c1c2c(nc(SCc3ccc(Br)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002720095 554305426 /nfs/dbraw/zinc/30/54/26/554305426.db2.gz DWFSOBCYEMEKCN-UHFFFAOYSA-N 0 0 476.377 4.844 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccccc1F ZINC000002738926 554320471 /nfs/dbraw/zinc/32/04/71/554320471.db2.gz BBQJVVVACQFODI-UHFFFAOYSA-N 0 0 471.466 4.785 50 5 JJBARN CC[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Br)cc1 ZINC000002836547 554369965 /nfs/dbraw/zinc/36/99/65/554369965.db2.gz QSUMWMOKPIZQOD-INIZCTEOSA-N 0 0 476.356 4.662 50 5 JJBARN O=[N+]([O-])c1ccc(CSc2nnc(COc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000002840737 554372378 /nfs/dbraw/zinc/37/23/78/554372378.db2.gz VAAOXKKNASIQED-UHFFFAOYSA-N 0 0 462.487 4.776 50 5 JJBARN CC[C@@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002849201 554377671 /nfs/dbraw/zinc/37/76/71/554377671.db2.gz JMOFJUWQLSXEDE-QGZVFWFLSA-N 0 0 471.564 4.527 50 5 JJBARN CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(C)cc2)cc1 ZINC000002853938 554381800 /nfs/dbraw/zinc/38/18/00/554381800.db2.gz KVLCNVZNZRSNMT-UHFFFAOYSA-N 0 0 485.587 4.768 50 5 JJBARN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(C)c3)nn12 ZINC000002865892 554391741 /nfs/dbraw/zinc/39/17/41/554391741.db2.gz VKBMAIDWHJRJJJ-UHFFFAOYSA-N 0 0 460.475 4.890 50 5 JJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1Br ZINC000002884217 554405524 /nfs/dbraw/zinc/40/55/24/554405524.db2.gz DRZCATVQXDIGMQ-ZDUSSCGKSA-N 0 0 490.383 4.752 50 5 JJBARN COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000002884694 554405843 /nfs/dbraw/zinc/40/58/43/554405843.db2.gz DMMDEVXZDNOOOO-RUZDIDTESA-N 0 0 480.904 4.573 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000004091588 554473554 /nfs/dbraw/zinc/47/35/54/554473554.db2.gz NJOHEVWJFZNQEG-UHFFFAOYSA-N 0 0 460.309 4.646 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000006144216 554509926 /nfs/dbraw/zinc/50/99/26/554509926.db2.gz TVLIIDJNJNWJCM-UHFFFAOYSA-N 0 0 458.323 4.582 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nnc2-c2ccncc2)cc1 ZINC000006280118 554524275 /nfs/dbraw/zinc/52/42/75/554524275.db2.gz GABJPWHDIWFJHX-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008826293 554715875 /nfs/dbraw/zinc/71/58/75/554715875.db2.gz ZITJNQXGCPSBKO-UHFFFAOYSA-N 0 0 461.400 4.519 50 5 JJBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCCOCC)c3=O)cc1 ZINC000008836778 554737092 /nfs/dbraw/zinc/73/70/92/554737092.db2.gz JUJPKKLDZOHKPX-UHFFFAOYSA-N 0 0 499.571 4.667 50 5 JJBARN O=C(c1ccc(Cl)cc1Cl)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008857524 554754117 /nfs/dbraw/zinc/75/41/17/554754117.db2.gz MYIJIUMBVWUQLH-UHFFFAOYSA-N 0 0 467.328 4.603 50 5 JJBARN CCOc1ccc(Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nn2)cc1 ZINC000008918635 554815567 /nfs/dbraw/zinc/81/55/67/554815567.db2.gz UEKKEXDRLSAKFK-UHFFFAOYSA-N 0 0 488.470 4.873 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 ZINC000008923537 554820605 /nfs/dbraw/zinc/82/06/05/554820605.db2.gz VXYADGUKNQEIQZ-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 ZINC000008923540 554820678 /nfs/dbraw/zinc/82/06/78/554820678.db2.gz VXYADGUKNQEIQZ-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN CC(C)c1nc2sc3c(ncn(Cc4ccc([N+](=O)[O-])cc4)c3=O)c2c2c1COC(C)(C)C2 ZINC000008991375 554852670 /nfs/dbraw/zinc/85/26/70/554852670.db2.gz JLIFRFSWEIHHRL-UHFFFAOYSA-N 0 0 464.547 4.937 50 5 JJBARN Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009013667 554865020 /nfs/dbraw/zinc/86/50/20/554865020.db2.gz PBULHMMPLGAGRI-LJQANCHMSA-N 0 0 451.822 4.709 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000009014254 554865536 /nfs/dbraw/zinc/86/55/36/554865536.db2.gz CFLOBRJPPPOLTK-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1C1CCCCC1 ZINC000009076167 554887654 /nfs/dbraw/zinc/88/76/54/554887654.db2.gz WCLBPXUUJCKJKL-UHFFFAOYSA-N 0 0 467.529 4.885 50 5 JJBARN Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009089852 554890707 /nfs/dbraw/zinc/89/07/07/554890707.db2.gz LLDIQRIMKKLWCQ-HXUWFJFHSA-N 0 0 492.285 4.917 50 5 JJBARN CCOP(=O)(OCC)[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009090914 554891639 /nfs/dbraw/zinc/89/16/39/554891639.db2.gz WJQYJBJGKUJEMH-QFIPXVFZSA-N 0 0 461.455 4.890 50 5 JJBARN CCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)[C@H]1C ZINC000009111453 554898832 /nfs/dbraw/zinc/89/88/32/554898832.db2.gz QXZNAVZGJJGFMU-GOSISDBHSA-N 0 0 484.512 4.552 50 5 JJBARN O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000009138906 554934060 /nfs/dbraw/zinc/93/40/60/554934060.db2.gz ARYBGRNRKSKUCZ-IBGZPJMESA-N 0 0 455.264 4.894 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000009186022 554958313 /nfs/dbraw/zinc/95/83/13/554958313.db2.gz WWORLDKDLUFSME-UHFFFAOYSA-N 0 0 497.483 4.860 50 5 JJBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000009186568 554959141 /nfs/dbraw/zinc/95/91/41/554959141.db2.gz BRKKVVZCYBXBJI-UHFFFAOYSA-N 0 0 476.867 4.694 50 5 JJBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000009310209 555085866 /nfs/dbraw/zinc/08/58/66/555085866.db2.gz DTEBZRCDNINNBQ-UHFFFAOYSA-N 0 0 468.344 4.935 50 5 JJBARN O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000009310869 555086943 /nfs/dbraw/zinc/08/69/43/555086943.db2.gz DINBOMCDSDBPAJ-BUVRLJJBSA-N 0 0 488.931 4.859 50 5 JJBARN O=c1cc(C(F)(F)F)nc(Sc2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)[nH]1 ZINC000009312249 555088642 /nfs/dbraw/zinc/08/86/42/555088642.db2.gz HTZVGLKGGMZINK-UHFFFAOYSA-N 0 0 460.393 4.769 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000009328514 555099073 /nfs/dbraw/zinc/09/90/73/555099073.db2.gz PGIJGILKOFWSEC-NJDAHSKKSA-N 0 0 483.402 4.665 50 5 JJBARN CC[C@H]1CCc2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])c5cnccc54)CC3)cc2C1 ZINC000009339427 555108149 /nfs/dbraw/zinc/10/81/49/555108149.db2.gz GQAGPWZNVXYGBI-INIZCTEOSA-N 0 0 450.564 4.682 50 5 JJBARN O=C(OCc1nc2ccccc2c2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000009353468 555118200 /nfs/dbraw/zinc/11/82/00/555118200.db2.gz KQTQTZXCXBBHFD-UHFFFAOYSA-N 0 0 496.535 4.810 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 ZINC000009373087 555134296 /nfs/dbraw/zinc/13/42/96/555134296.db2.gz MXLYOJBFGQUKDQ-UHFFFAOYSA-N 0 0 490.541 4.650 50 5 JJBARN Cc1ccc(-c2nnc(S[C@H](C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)n2N)cc1 ZINC000009390384 555151082 /nfs/dbraw/zinc/15/10/82/555151082.db2.gz BLCLZBMAEWZZPD-NRFANRHFSA-N 0 0 474.546 4.656 50 5 JJBARN C[C@@H](OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009442027 555213543 /nfs/dbraw/zinc/21/35/43/555213543.db2.gz BMVQOJICKKOSHF-LLVKDONJSA-N 0 0 476.308 4.665 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2CC(C)C)cc1 ZINC000009465481 555239959 /nfs/dbraw/zinc/23/99/59/555239959.db2.gz QUJFZBMEBOSWGC-UHFFFAOYSA-N 0 0 475.958 4.902 50 5 JJBARN COc1cc(Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000009471154 555254749 /nfs/dbraw/zinc/25/47/49/555254749.db2.gz FSGCRHDGIQITEN-UHFFFAOYSA-N 0 0 493.925 4.818 50 5 JJBARN Cc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000009478187 555259922 /nfs/dbraw/zinc/25/99/22/555259922.db2.gz BSSBTSBBSNTPRY-UHFFFAOYSA-N 0 0 459.911 4.539 50 5 JJBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009489275 555263887 /nfs/dbraw/zinc/26/38/87/555263887.db2.gz PNXSAEIWSQAUSD-AYIBLLACSA-N 0 0 454.482 4.564 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000009491826 555270408 /nfs/dbraw/zinc/27/04/08/555270408.db2.gz BCRNRKNCKZIUIA-HXUWFJFHSA-N 0 0 470.279 4.878 50 5 JJBARN O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Br ZINC000009507280 555291552 /nfs/dbraw/zinc/29/15/52/555291552.db2.gz RURJJKYRIZYZGF-UHFFFAOYSA-N 0 0 492.713 4.885 50 5 JJBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009509747 555298159 /nfs/dbraw/zinc/29/81/59/555298159.db2.gz OPRCIKUXKAEOJX-UHFFFAOYSA-N 0 0 462.472 4.566 50 5 JJBARN C[C@@H](Oc1ccc(Br)cc1F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009532878 555327902 /nfs/dbraw/zinc/32/79/02/555327902.db2.gz PDRFKMVXANIGPN-MRVPVSSYSA-N 0 0 451.170 4.921 50 5 JJBARN O=C(COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009545938 555339673 /nfs/dbraw/zinc/33/96/73/555339673.db2.gz ASKSTZRLVPQRBW-UHFFFAOYSA-N 0 0 452.316 4.808 50 5 JJBARN Cc1cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1[N+](=O)[O-] ZINC000013145307 555341734 /nfs/dbraw/zinc/34/17/34/555341734.db2.gz HJSBCTDXSNRJFQ-UHFFFAOYSA-N 0 0 460.895 4.601 50 5 JJBARN O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009645583 555358302 /nfs/dbraw/zinc/35/83/02/555358302.db2.gz AALUOZOJEHMGNY-UHFFFAOYSA-N 0 0 483.497 4.923 50 5 JJBARN O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cc([N+](=O)[O-])ccc1Cl ZINC000009569283 555366516 /nfs/dbraw/zinc/36/65/16/555366516.db2.gz NPRCRJKPASDOGO-UHFFFAOYSA-N 0 0 477.951 4.704 50 5 JJBARN O=C(Nc1ccccc1Br)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000013305434 555374936 /nfs/dbraw/zinc/37/49/36/555374936.db2.gz QNHQHNWPICBPJY-ZHZULCJRSA-N 0 0 466.291 4.767 50 5 JJBARN C[C@@H](Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013401491 555395931 /nfs/dbraw/zinc/39/59/31/555395931.db2.gz JQCUDOSBIAGQJK-OAHLLOKOSA-N 0 0 463.519 4.575 50 5 JJBARN C[C@@H](Sc1nnc(CNc2cc(Cl)ccc2Cl)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013423953 555397570 /nfs/dbraw/zinc/39/75/70/555397570.db2.gz ZSFHWVRXVHYZEN-LLVKDONJSA-N 0 0 481.365 4.762 50 5 JJBARN C[C@@H](SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000009591701 555405638 /nfs/dbraw/zinc/40/56/38/555405638.db2.gz KQHYZVWLHSYAAG-NWDGAFQWSA-N 0 0 473.576 4.879 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000009699899 555426754 /nfs/dbraw/zinc/42/67/54/555426754.db2.gz FSJLNSWZBQNBIW-HXUWFJFHSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000009601728 555427099 /nfs/dbraw/zinc/42/70/99/555427099.db2.gz JWQQNMAMMLZKCW-UHFFFAOYSA-N 0 0 485.338 4.525 50 5 JJBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1 ZINC000009711946 555434985 /nfs/dbraw/zinc/43/49/85/555434985.db2.gz OYDLQRMAWKPIRM-UHFFFAOYSA-N 0 0 456.813 4.679 50 5 JJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000009714891 555445407 /nfs/dbraw/zinc/44/54/07/555445407.db2.gz YIRCICDNORTZQD-UHFFFAOYSA-N 0 0 480.527 4.771 50 5 JJBARN Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc32)cc1 ZINC000009738640 555470169 /nfs/dbraw/zinc/47/01/69/555470169.db2.gz HVZCCTCZICDIQI-UHFFFAOYSA-N 0 0 465.531 4.605 50 5 JJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013591497 555525854 /nfs/dbraw/zinc/52/58/54/555525854.db2.gz PBIWFUHSYZKSRR-LJQANCHMSA-N 0 0 461.470 4.571 50 5 JJBARN Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000009847129 555547494 /nfs/dbraw/zinc/54/74/94/555547494.db2.gz SLCIOXTUXXLLCC-UHFFFAOYSA-N 0 0 456.506 4.716 50 5 JJBARN Cc1nn(Cc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1[N+](=O)[O-] ZINC000013643795 555549084 /nfs/dbraw/zinc/54/90/84/555549084.db2.gz FWAFXPVBGMODTL-UHFFFAOYSA-N 0 0 492.471 4.953 50 5 JJBARN Cc1ccnn1Cc1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 ZINC000013644906 555550168 /nfs/dbraw/zinc/55/01/68/555550168.db2.gz SJVPMWDJEHSDQK-UHFFFAOYSA-N 0 0 455.425 4.719 50 5 JJBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(Cc1ccccc1)C2 ZINC000019942053 555561258 /nfs/dbraw/zinc/56/12/58/555561258.db2.gz BGDASQYDJVVWRQ-UHFFFAOYSA-N 0 0 471.560 4.705 50 5 JJBARN CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3O)nc2c1 ZINC000013685877 555579255 /nfs/dbraw/zinc/57/92/55/555579255.db2.gz KMSZOHRUJLUOEF-UHFFFAOYSA-N 0 0 488.500 4.760 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C ZINC000009984139 555583641 /nfs/dbraw/zinc/58/36/41/555583641.db2.gz WOWVAAOFMXANGA-CQSZACIVSA-N 0 0 469.567 4.816 50 5 JJBARN CCN(CC)S(=O)(=O)c1ccc(OCc2nc3ccccc3c3ccccc32)c([N+](=O)[O-])c1 ZINC000010021879 555597461 /nfs/dbraw/zinc/59/74/61/555597461.db2.gz QXUKKARKZJOHJK-UHFFFAOYSA-N 0 0 465.531 4.906 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000013758471 555611506 /nfs/dbraw/zinc/61/15/06/555611506.db2.gz XMYGPLNWPYZVHL-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060407 555613193 /nfs/dbraw/zinc/61/31/93/555613193.db2.gz CURHWWJWBBIZPA-YADHBBJMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060431 555613244 /nfs/dbraw/zinc/61/32/44/555613244.db2.gz HUYZBCQYFQRAAN-XZOQPEGZSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 ZINC000013786467 555619097 /nfs/dbraw/zinc/61/90/97/555619097.db2.gz OVQWWVROWLHQAC-IBGZPJMESA-N 0 0 451.797 4.639 50 5 JJBARN O=C(COc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000020074455 555628213 /nfs/dbraw/zinc/62/82/13/555628213.db2.gz CLYHIADRXXVSEG-UHFFFAOYSA-N 0 0 457.280 4.954 50 5 JJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C)c1 ZINC000010211494 555646356 /nfs/dbraw/zinc/64/63/56/555646356.db2.gz YRQKCCXDKRWKRT-UHFFFAOYSA-N 0 0 478.505 4.781 50 5 JJBARN C[C@@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000010213528 555647579 /nfs/dbraw/zinc/64/75/79/555647579.db2.gz PYILBDFRCYUHBU-SNVBAGLBSA-N 0 0 464.318 4.745 50 5 JJBARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000010220626 555653648 /nfs/dbraw/zinc/65/36/48/555653648.db2.gz COWUMEIZERCFBU-UHFFFAOYSA-N 0 0 486.575 4.534 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3C)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133613 555657933 /nfs/dbraw/zinc/65/79/33/555657933.db2.gz GDFHCAOUCMOMTA-HXUWFJFHSA-N 0 0 465.535 4.639 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1 ZINC000020134386 555658759 /nfs/dbraw/zinc/65/87/59/555658759.db2.gz OHWYZJXCVFPKNB-MRXNPFEDSA-N 0 0 478.818 4.786 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020213002 555706861 /nfs/dbraw/zinc/70/68/61/555706861.db2.gz JOJUORYAXZFDNV-JOCHJYFZSA-N 0 0 474.498 4.973 50 5 JJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214681 555710350 /nfs/dbraw/zinc/71/03/50/555710350.db2.gz UQUNKHCLXLHUIZ-ZWKOTPCHSA-N 0 0 457.943 4.862 50 5 JJBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 ZINC000014166388 555719301 /nfs/dbraw/zinc/71/93/01/555719301.db2.gz PTTSNNCBEUYNEJ-UHFFFAOYSA-N 0 0 461.499 4.582 50 5 JJBARN CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000014240988 555741944 /nfs/dbraw/zinc/74/19/44/555741944.db2.gz FHYSKBIQVDKNQN-KUHUBIRLSA-N 0 0 486.912 4.747 50 5 JJBARN O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000010970751 555750739 /nfs/dbraw/zinc/75/07/39/555750739.db2.gz JVVXCOSOFXCWTF-UHFFFAOYSA-N 0 0 489.351 4.570 50 5 JJBARN Cc1nn(Cc2ccc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)cc2)c(C)c1[N+](=O)[O-] ZINC000011005263 555752525 /nfs/dbraw/zinc/75/25/25/555752525.db2.gz NFWPHIDSAQITMY-UHFFFAOYSA-N 0 0 456.886 4.523 50 5 JJBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 ZINC000011278354 555770657 /nfs/dbraw/zinc/77/06/57/555770657.db2.gz OOKFWBPEWBLORR-GOSISDBHSA-N 0 0 484.552 4.954 50 5 JJBARN COc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c([N+](=O)[O-])cc1OC(F)F ZINC000022087562 555872635 /nfs/dbraw/zinc/87/26/35/555872635.db2.gz ACEMDJYDSBTYTC-UHFFFAOYSA-N 0 0 460.418 4.833 50 5 JJBARN Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000015666031 555923050 /nfs/dbraw/zinc/92/30/50/555923050.db2.gz FYSSSUCFVHONCJ-UHFFFAOYSA-N 0 0 490.335 4.719 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O ZINC000012274607 555948412 /nfs/dbraw/zinc/94/84/12/555948412.db2.gz PQWLOXJMHDGCQY-HXUWFJFHSA-N 0 0 452.850 4.963 50 5 JJBARN Nc1c(C(=O)Nc2ccccc2C(F)(F)F)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012342065 555954664 /nfs/dbraw/zinc/95/46/64/555954664.db2.gz PQZKMCBJQGLXHZ-UHFFFAOYSA-N 0 0 468.391 4.932 50 5 JJBARN CC(C)(C)c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000012365016 555960096 /nfs/dbraw/zinc/96/00/96/555960096.db2.gz NPXOOCIUXUTBKR-HHHXNRCGSA-N 0 0 458.514 4.900 50 5 JJBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl ZINC000012376642 555964558 /nfs/dbraw/zinc/96/45/58/555964558.db2.gz HDNYZAMNWVASDM-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000012377268 555965765 /nfs/dbraw/zinc/96/57/65/555965765.db2.gz QYVJEWGFDOXOAK-UHFFFAOYSA-N 0 0 452.466 4.887 50 5 JJBARN CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Cl)c1 ZINC000015768499 555986835 /nfs/dbraw/zinc/98/68/35/555986835.db2.gz HPZAQQUFQYCLPX-HYARGMPZSA-N 0 0 493.903 4.835 50 5 JJBARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)n1Cc1cccs1 ZINC000023034389 556001092 /nfs/dbraw/zinc/00/10/92/556001092.db2.gz VPZQNYJBJLNAID-CQSZACIVSA-N 0 0 461.927 4.960 50 5 JJBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000015821508 556009914 /nfs/dbraw/zinc/00/99/14/556009914.db2.gz IPZLUQDDKHIDSD-UHFFFAOYSA-N 0 0 461.587 4.762 50 5 JJBARN COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000012555052 556040090 /nfs/dbraw/zinc/04/00/90/556040090.db2.gz LPPJDBJJCFZJQD-AWEZNQCLSA-N 0 0 481.471 4.725 50 5 JJBARN O=[N+]([O-])c1cc(CN2CCN(CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1 ZINC000023336638 556046755 /nfs/dbraw/zinc/04/67/55/556046755.db2.gz FPZUJKIDYZMHJG-XMMPIXPASA-N 0 0 473.545 4.858 50 5 JJBARN O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000012561875 556055480 /nfs/dbraw/zinc/05/54/80/556055480.db2.gz HAAFUWWMWWUHJU-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000012566579 556064760 /nfs/dbraw/zinc/06/47/60/556064760.db2.gz HVQUHLDEAHQTHV-CQSZACIVSA-N 0 0 475.929 4.597 50 5 JJBARN CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccco2)cc1 ZINC000015944884 556080903 /nfs/dbraw/zinc/08/09/03/556080903.db2.gz QUCYOLKPMXFINZ-UCQKPKSFSA-N 0 0 464.474 4.737 50 5 JJBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000012857502 556118152 /nfs/dbraw/zinc/11/81/52/556118152.db2.gz ILWGTBWLVGJILG-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN O=C(c1cc(Br)ccc1Cl)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000012857551 556118307 /nfs/dbraw/zinc/11/83/07/556118307.db2.gz AEVQESFFGXMIEN-UHFFFAOYSA-N 0 0 459.127 4.627 50 5 JJBARN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000016043806 556123436 /nfs/dbraw/zinc/12/34/36/556123436.db2.gz KJVFVKXBALQEQD-FQEVSTJZSA-N 0 0 455.536 4.650 50 5 JJBARN COc1ccc(Oc2cc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)ccc2OC)cc1 ZINC000012910225 556129297 /nfs/dbraw/zinc/12/92/97/556129297.db2.gz LQKHJZUVKGOCIJ-OAHLLOKOSA-N 0 0 495.463 4.535 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)CC2 ZINC000012989462 556183142 /nfs/dbraw/zinc/18/31/42/556183142.db2.gz RKTZUAFFYITZBA-DEOSSOPVSA-N 0 0 467.547 4.568 50 5 JJBARN Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000025445375 556216107 /nfs/dbraw/zinc/21/61/07/556216107.db2.gz AZOFHFJZGOORJF-SNVBAGLBSA-N 0 0 499.467 4.824 50 5 JJBARN Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)c([N+](=O)[O-])n1 ZINC000025784483 556236140 /nfs/dbraw/zinc/23/61/40/556236140.db2.gz MGZUOUVNEQWNTP-UHFFFAOYSA-N 0 0 463.519 4.594 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000017857310 556269044 /nfs/dbraw/zinc/26/90/44/556269044.db2.gz HXXMZGFZVHQYJX-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(Nc1ccc(F)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000027521071 556283925 /nfs/dbraw/zinc/28/39/25/556283925.db2.gz MYGLMICLOVXISW-MOSHPQCFSA-N 0 0 484.281 4.906 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1OC ZINC000027522014 556285415 /nfs/dbraw/zinc/28/54/15/556285415.db2.gz OETVUWDPADGIFY-JAIQZWGSSA-N 0 0 499.882 4.814 50 5 JJBARN CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(C)ccc21 ZINC000027530931 556291375 /nfs/dbraw/zinc/29/13/75/556291375.db2.gz IKFWPNXWDLHXNR-JWGURIENSA-N 0 0 466.497 4.900 50 5 JJBARN O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013114455 556319107 /nfs/dbraw/zinc/31/91/07/556319107.db2.gz WKEZLRVKOCISGH-UHFFFAOYSA-N 0 0 453.495 4.974 50 5 JJBARN O=[N+]([O-])c1ccc(NC(=S)N[C@H](NSc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000028294115 556329819 /nfs/dbraw/zinc/32/98/19/556329819.db2.gz RHVNYOTZXUFPCX-CYBMUJFWSA-N 0 0 496.785 4.783 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c(C)c1 ZINC000028302776 556331524 /nfs/dbraw/zinc/33/15/24/556331524.db2.gz INUVNCLIBXZLHO-UHFFFAOYSA-N 0 0 460.515 4.642 50 5 JJBARN Cc1cc(C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)ccc1[N+](=O)[O-] ZINC000013129402 556352037 /nfs/dbraw/zinc/35/20/37/556352037.db2.gz GWSAVUONSCLRSG-OAQYLSRUSA-N 0 0 488.949 4.823 50 5 JJBARN COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000019800597 556377889 /nfs/dbraw/zinc/37/78/89/556377889.db2.gz FELFFOSXIGXFIJ-UHFFFAOYSA-N 0 0 460.515 4.750 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccc(O)cc2o/c1=N\Nc1ccc(Cl)cc1 ZINC000019812353 556382620 /nfs/dbraw/zinc/38/26/20/556382620.db2.gz KTLLDSXOGIQYRA-ROMGYVFFSA-N 0 0 450.838 4.880 50 5 JJBARN COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000032854085 556511279 /nfs/dbraw/zinc/51/12/79/556511279.db2.gz JFDMLXXHVCGNNY-NIYFSFCBSA-N 0 0 489.528 4.928 50 5 JJBARN Cc1cc(Cl)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000032876745 556519722 /nfs/dbraw/zinc/51/97/22/556519722.db2.gz PQLARNGNWMKCJQ-UHFFFAOYSA-N 0 0 480.933 4.987 50 5 JJBARN CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062383587 569610709 /nfs/dbraw/zinc/61/07/09/569610709.db2.gz JLDYUMIEHCPRRG-UHFFFAOYSA-N 0 0 481.984 4.682 50 5 JJBARN COc1ccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)cc1 ZINC000034755637 569656078 /nfs/dbraw/zinc/65/60/78/569656078.db2.gz BBUYBAVGYJSWIV-UHFFFAOYSA-N 0 0 475.549 4.734 50 5 JJBARN O=[N+]([O-])c1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1 ZINC000034755725 569656093 /nfs/dbraw/zinc/65/60/93/569656093.db2.gz PYSSIXYTQAPKAB-UHFFFAOYSA-N 0 0 463.513 4.865 50 5 JJBARN CCOc1cc(/C=C2/N=C(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1 ZINC000034968222 569673768 /nfs/dbraw/zinc/67/37/68/569673768.db2.gz SNAUCUPRLCAWMF-UFFVCSGVSA-N 0 0 489.440 4.825 50 5 JJBARN O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035166411 569677017 /nfs/dbraw/zinc/67/70/17/569677017.db2.gz NFVPIUHZQRUORL-DUOVIKOCSA-N 0 0 488.931 4.552 50 5 JJBARN C[C@@H](NC(=O)Cc1cccs1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035706270 569707378 /nfs/dbraw/zinc/70/73/78/569707378.db2.gz LNPASEMOXCWSEM-MRXNPFEDSA-N 0 0 479.587 4.949 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1 ZINC000035709667 569707713 /nfs/dbraw/zinc/70/77/13/569707713.db2.gz ILHMVMZQDFJBLN-UHFFFAOYSA-N 0 0 473.533 4.812 50 5 JJBARN Cc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000035746401 569709487 /nfs/dbraw/zinc/70/94/87/569709487.db2.gz NOHHUVHVEQWCFO-UHFFFAOYSA-N 0 0 492.963 4.700 50 5 JJBARN COc1ccc(-c2noc(CCN(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000035845365 569715845 /nfs/dbraw/zinc/71/58/45/569715845.db2.gz CYSQRPZERKAHIZ-UHFFFAOYSA-N 0 0 488.500 4.547 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 ZINC000035851525 569716370 /nfs/dbraw/zinc/71/63/70/569716370.db2.gz DICDTGNVYWHHSF-ONJIFJTESA-N 0 0 489.528 4.553 50 5 JJBARN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CCCC3 ZINC000035864957 569716879 /nfs/dbraw/zinc/71/68/79/569716879.db2.gz KCMBUATYVFSPSN-UHFFFAOYSA-N 0 0 479.606 4.783 50 5 JJBARN CC(C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CC[C@H](C)C3 ZINC000035865761 569717246 /nfs/dbraw/zinc/71/72/46/569717246.db2.gz BGHLPXQCNNEDSZ-INIZCTEOSA-N 0 0 479.606 4.810 50 5 JJBARN COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])cc1OC ZINC000089464692 569718524 /nfs/dbraw/zinc/71/85/24/569718524.db2.gz LYYVRMQNHVFAMC-UHFFFAOYSA-N 0 0 463.899 4.810 50 5 JJBARN CCCCc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887916 569721202 /nfs/dbraw/zinc/72/12/02/569721202.db2.gz GZGPFLISJFQUQT-UHFFFAOYSA-N 0 0 487.604 4.897 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000035889779 569721591 /nfs/dbraw/zinc/72/15/91/569721591.db2.gz WYCBNYHPRJBYPC-CHQSNSNVSA-N 0 0 485.565 4.722 50 5 JJBARN COc1ccccc1-n1nc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)cc1C ZINC000035911530 569726712 /nfs/dbraw/zinc/72/67/12/569726712.db2.gz YGMPDIVXOOFTIT-UHFFFAOYSA-N 0 0 497.511 4.660 50 5 JJBARN CN(C)c1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035928485 569731024 /nfs/dbraw/zinc/73/10/24/569731024.db2.gz IWRRZZSJDCTPAO-XMMPIXPASA-N 0 0 462.531 4.692 50 5 JJBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)c1ccccc1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000096372383 569740290 /nfs/dbraw/zinc/74/02/90/569740290.db2.gz IBXBOQKFZSMVOL-UHFFFAOYSA-N 0 0 458.858 4.907 50 5 JJBARN Cc1ccc(-c2cnnn2-c2ccc(C(=O)COC(=O)C=Cc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000097259117 569744802 /nfs/dbraw/zinc/74/48/02/569744802.db2.gz KTJZCRVUSCBCFD-ZSOIEALJSA-N 0 0 468.469 4.590 50 5 JJBARN O=[N+]([O-])c1ccc(Nc2cccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000100715946 569767524 /nfs/dbraw/zinc/76/75/24/569767524.db2.gz SEDPXKQGDJPJLG-UHFFFAOYSA-N 0 0 485.325 4.715 50 5 JJBARN COC(=O)C1=C(C)NC(CSc2nccn2-c2ccccc2)=C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100914499 569775559 /nfs/dbraw/zinc/77/55/59/569775559.db2.gz YGPOWEBEWVERFC-OAQYLSRUSA-N 0 0 462.531 4.591 50 5 JJBARN COc1ccc(CCN(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C(=O)CC(C)(C)C)cc1OC ZINC000037381992 569785063 /nfs/dbraw/zinc/78/50/63/569785063.db2.gz IGLUMWSKFVTLOG-UHFFFAOYSA-N 0 0 496.564 4.712 50 5 JJBARN C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101215041 569787390 /nfs/dbraw/zinc/78/73/90/569787390.db2.gz BQRZUJOAIBJIQW-JRDMEIDASA-N 0 0 493.519 4.550 50 5 JJBARN O=C(Cn1cnc([N+](=O)[O-])c1)NC[C@@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1Cl ZINC000040071096 569815507 /nfs/dbraw/zinc/81/55/07/569815507.db2.gz IXOABBPIAFVJOP-MRXNPFEDSA-N 0 0 458.305 4.528 50 5 JJBARN Nc1ccc(C(=O)N2CCC(c3nc4cc(C(F)(F)F)ccc4s3)CC2)cc1[N+](=O)[O-] ZINC000040113256 569816260 /nfs/dbraw/zinc/81/62/60/569816260.db2.gz GOSDGIQTSDCBJE-UHFFFAOYSA-N 0 0 450.442 4.825 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000040135280 569817292 /nfs/dbraw/zinc/81/72/92/569817292.db2.gz JGWBSHXOZKCESF-UHFFFAOYSA-N 0 0 490.969 4.558 50 5 JJBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102749407 569820709 /nfs/dbraw/zinc/82/07/09/569820709.db2.gz LEKXDOSANIIQPZ-JOCHJYFZSA-N 0 0 496.520 4.901 50 5 JJBARN O=C(COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1)Nc1ccc(Cl)cc1 ZINC000040488363 569830153 /nfs/dbraw/zinc/83/01/53/569830153.db2.gz VFUBCHGRLZIKDV-UHFFFAOYSA-N 0 0 450.838 4.983 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1 ZINC000103954881 569839524 /nfs/dbraw/zinc/83/95/24/569839524.db2.gz VFROVPQNBYBLSL-ZCYQVOJMSA-N 0 0 462.465 4.531 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1 ZINC000103954869 569839541 /nfs/dbraw/zinc/83/95/41/569839541.db2.gz VFROVPQNBYBLSL-ILBGXUMGSA-N 0 0 462.465 4.531 50 5 JJBARN O=C(NC1CCCCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000104920612 569847336 /nfs/dbraw/zinc/84/73/36/569847336.db2.gz RIHIYVANORPBPS-ISKFKSNPSA-N 0 0 468.985 4.565 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137792104 569865292 /nfs/dbraw/zinc/86/52/92/569865292.db2.gz FBYSAYMXYXOGMA-PWRODBHTSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137885052 569865382 /nfs/dbraw/zinc/86/53/82/569865382.db2.gz JQULETKQGCNLTD-PCCBWWKXSA-N 0 0 499.401 4.545 50 5 JJBARN COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c2c1 ZINC000215699879 569877509 /nfs/dbraw/zinc/87/75/09/569877509.db2.gz IGUSHPDNSUTQKX-FMCGGJTJSA-N 0 0 486.484 4.503 50 5 JJBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000229858849 570041441 /nfs/dbraw/zinc/04/14/41/570041441.db2.gz AXVIKEQTAYLUKG-KEVKATSASA-N 0 0 484.512 4.557 50 5 JJBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000229874930 570041593 /nfs/dbraw/zinc/04/15/93/570041593.db2.gz AXVIKEQTAYLUKG-ASDGIDEWSA-N 0 0 484.512 4.557 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000230023179 570043512 /nfs/dbraw/zinc/04/35/12/570043512.db2.gz RLNBELBECOHQEU-KWNHSTDBSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000230023185 570043546 /nfs/dbraw/zinc/04/35/46/570043546.db2.gz RLNBELBECOHQEU-QTZVNIFKSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000247337370 570067887 /nfs/dbraw/zinc/06/78/87/570067887.db2.gz RCLIYRAWEGKYHJ-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000000998010 194000412 /nfs/dbraw/zinc/00/04/12/194000412.db2.gz RSBLKEKZSNGRJI-UHFFFAOYSA-N 0 0 469.217 4.873 50 5 JJBARN COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001031355 194005859 /nfs/dbraw/zinc/00/58/59/194005859.db2.gz PZKJWTKKAVWHFO-UHFFFAOYSA-N 0 0 493.097 4.643 50 5 JJBARN O=C(Cc1ccccc1)NCC(=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000001074855 194017717 /nfs/dbraw/zinc/01/77/17/194017717.db2.gz VGCRGVLFHTZWMH-UHFFFAOYSA-N 0 0 470.934 4.802 50 5 JJBARN COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000001072884 194016570 /nfs/dbraw/zinc/01/65/70/194016570.db2.gz JEXLAZXKNXJIRS-UHFFFAOYSA-N 0 0 451.342 4.716 50 5 JJBARN COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001122750 194034602 /nfs/dbraw/zinc/03/46/02/194034602.db2.gz LLPQYWVKDOUXMY-UHFFFAOYSA-N 0 0 476.407 4.640 50 5 JJBARN COc1ccc(C(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000001127548 194036910 /nfs/dbraw/zinc/03/69/10/194036910.db2.gz MZUMCTYHTICXMO-UHFFFAOYSA-N 0 0 470.865 4.522 50 5 JJBARN Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)c1 ZINC000001143235 194045915 /nfs/dbraw/zinc/04/59/15/194045915.db2.gz HAZFMRSXGODRCK-UHFFFAOYSA-N 0 0 469.567 4.773 50 5 JJBARN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001165999 194057699 /nfs/dbraw/zinc/05/76/99/194057699.db2.gz FYVREVGMPQTGQB-UHFFFAOYSA-N 0 0 459.911 4.918 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCc2ccco2)cc1 ZINC000001148899 194049509 /nfs/dbraw/zinc/04/95/09/194049509.db2.gz MEGTUGXZQFEYBX-PXLXIMEGSA-N 0 0 487.468 4.544 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001156385 194052710 /nfs/dbraw/zinc/05/27/10/194052710.db2.gz MOLYNRIOGZVUOZ-QGZVFWFLSA-N 0 0 451.335 4.642 50 5 JJBARN CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000001159762 194054211 /nfs/dbraw/zinc/05/42/11/194054211.db2.gz KORPPUXXBCQCBL-INIZCTEOSA-N 0 0 460.313 4.824 50 5 JJBARN Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-] ZINC000001172206 194060785 /nfs/dbraw/zinc/06/07/85/194060785.db2.gz QFEJINITMRNDKM-UHFFFAOYSA-N 0 0 468.922 4.936 50 5 aggregator JJBARN O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 ZINC000001232897 194077347 /nfs/dbraw/zinc/07/73/47/194077347.db2.gz WBLRGZVIYGQNNY-AWEZNQCLSA-N 0 0 468.518 4.862 50 5 JJBARN O=C(c1ccc(Cl)cc1)[C@H](Sc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001210906 194071170 /nfs/dbraw/zinc/07/11/70/194071170.db2.gz ZFWAJRFEZBMSAK-HXUWFJFHSA-N 0 0 451.895 4.940 50 5 JJBARN COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1[N+](=O)[O-] ZINC000001209772 194071260 /nfs/dbraw/zinc/07/12/60/194071260.db2.gz QXVKHEONWVSHLL-UHFFFAOYSA-N 0 0 470.279 4.871 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000001313708 194083495 /nfs/dbraw/zinc/08/34/95/194083495.db2.gz HTMKSIUKRBNEIZ-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN O=C1OC(c2cccc(I)c2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001427496 194119388 /nfs/dbraw/zinc/11/93/88/194119388.db2.gz IWVAKMLHBNGTJO-BOPFTXTBSA-N 0 0 486.221 4.804 50 5 JJBARN O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)F ZINC000001475729 194125548 /nfs/dbraw/zinc/12/55/48/194125548.db2.gz GPZONUGILIVNFV-UHFFFAOYSA-N 0 0 488.387 4.638 50 5 JJBARN O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-] ZINC000001859807 194150585 /nfs/dbraw/zinc/15/05/85/194150585.db2.gz KZOWIEMPJLLAOV-UHFFFAOYSA-N 0 0 450.501 4.704 50 5 JJBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001880634 194151958 /nfs/dbraw/zinc/15/19/58/194151958.db2.gz RPQMKUDSTOQSTL-IBGZPJMESA-N 0 0 462.487 4.501 50 5 JJBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(OCc2ccccc2)cc1 ZINC000001904173 194154465 /nfs/dbraw/zinc/15/44/65/194154465.db2.gz RCTFPNHIWFHLSC-UHFFFAOYSA-N 0 0 488.496 4.936 50 5 JJBARN O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002080148 194156742 /nfs/dbraw/zinc/15/67/42/194156742.db2.gz CQUNMROLUJQCJW-UHFFFAOYSA-N 0 0 476.232 4.709 50 5 JJBARN COCCOC(=O)c1sc2nc3c4ccccc4c(-c4ccc(C)c(C)c4)nn3c(=O)c2c1C ZINC000002106958 194156900 /nfs/dbraw/zinc/15/69/00/194156900.db2.gz FYCLARDCTKNIQP-UHFFFAOYSA-N 0 0 473.554 4.853 50 5 JJBARN COc1cccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1 ZINC000002968984 194186887 /nfs/dbraw/zinc/18/68/87/194186887.db2.gz DHNUEFANAVZROH-UHFFFAOYSA-N 0 0 486.513 4.592 50 5 JJBARN COc1ccc(CCn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000002970081 194187851 /nfs/dbraw/zinc/18/78/51/194187851.db2.gz WNKKOKCNNRRCMQ-UHFFFAOYSA-N 0 0 477.542 4.857 50 5 JJBARN CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003006698 194201667 /nfs/dbraw/zinc/20/16/67/194201667.db2.gz DYMXLOXRXCQKJG-XMMPIXPASA-N 0 0 476.529 4.993 50 5 JJBARN CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003006697 194201685 /nfs/dbraw/zinc/20/16/85/194201685.db2.gz DYMXLOXRXCQKJG-DEOSSOPVSA-N 0 0 476.529 4.993 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C)cc1)CC2 ZINC000003006383 194201098 /nfs/dbraw/zinc/20/10/98/194201098.db2.gz MWHUZCVKGUTOEP-HSZRJFAPSA-N 0 0 462.502 4.739 50 5 JJBARN Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1 ZINC000003014141 194207030 /nfs/dbraw/zinc/20/70/30/194207030.db2.gz GWPBYDPNMWYYGH-UHFFFAOYSA-N 0 0 484.306 4.936 50 5 JJBARN O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003192794 194237205 /nfs/dbraw/zinc/23/72/05/194237205.db2.gz WANYZYDOKDLYEM-BOPFTXTBSA-N 0 0 486.221 4.804 50 5 JJBARN O=[N+]([O-])c1cccnc1Sc1ncn(-c2ccc3c(n2)nc(C(F)(F)F)cc3C(F)(F)F)n1 ZINC000003118818 194228112 /nfs/dbraw/zinc/22/81/12/194228112.db2.gz JIOSQNGGAOMWBO-UHFFFAOYSA-N 0 0 487.345 4.703 50 5 JJBARN COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc([N+](=O)[O-])c1 ZINC000003226427 194244301 /nfs/dbraw/zinc/24/43/01/194244301.db2.gz CISJNYZPSFYROQ-UHFFFAOYSA-N 0 0 491.500 4.723 50 5 JJBARN O=C(O[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)c2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003216847 194240947 /nfs/dbraw/zinc/24/09/47/194240947.db2.gz BVZKTSFALXLDMT-OAQYLSRUSA-N 0 0 487.346 4.796 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C ZINC000003256570 194253613 /nfs/dbraw/zinc/25/36/13/194253613.db2.gz NHEWFQWRHDYNEV-UHFFFAOYSA-N 0 0 490.541 4.650 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)n1 ZINC000003314671 194278070 /nfs/dbraw/zinc/27/80/70/194278070.db2.gz NLPYGDMYASLSAO-LJQANCHMSA-N 0 0 483.571 4.862 50 5 JJBARN O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003346203 194293435 /nfs/dbraw/zinc/29/34/35/194293435.db2.gz ZIUVMAKRUXAJFA-UHFFFAOYSA-N 0 0 456.281 4.726 50 5 JJBARN COc1cc(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000003341044 194290452 /nfs/dbraw/zinc/29/04/52/194290452.db2.gz YBOBJXXGVXAUII-HSZRJFAPSA-N 0 0 464.474 4.766 50 5 JJBARN COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003409908 194315314 /nfs/dbraw/zinc/31/53/14/194315314.db2.gz DXSSDKWXILIDPF-UHFFFAOYSA-N 0 0 480.868 4.586 50 5 JJBARN O=C(CCCSc1ccccc1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003424610 194319627 /nfs/dbraw/zinc/31/96/27/194319627.db2.gz QAUAQFXFGFBDHZ-UHFFFAOYSA-N 0 0 456.545 4.939 50 5 JJBARN CCN(c1cccc(C)c1)[C@H](C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003614481 194340911 /nfs/dbraw/zinc/34/09/11/194340911.db2.gz HGAZVQWDLSGUKZ-DEOSSOPVSA-N 0 0 463.490 4.847 50 5 aggregator JJBARN CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CNc1ccc([N+](=O)[O-])cc1 ZINC000004015339 194369812 /nfs/dbraw/zinc/36/98/12/194369812.db2.gz BYGOSCXXZVBLLO-UHFFFAOYSA-N 0 0 490.310 4.563 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000004017479 194370249 /nfs/dbraw/zinc/37/02/49/194370249.db2.gz YIVHSCPFUATCOL-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000004121927 194380228 /nfs/dbraw/zinc/38/02/28/194380228.db2.gz JOHOWMYYMPNKHH-UHFFFAOYSA-N 0 0 470.938 4.524 50 5 JJBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4scnc4C)CCC[C@H]3[C@H]2c2scnc2C)n1 ZINC000008455391 194453179 /nfs/dbraw/zinc/45/31/79/194453179.db2.gz YFKAGNWIGBBXNK-QOMGALSMSA-N 0 0 497.606 4.778 50 5 JJBARN CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc([N+](=O)[O-])c4cnccc34)cc2)cc1 ZINC000009128746 194557111 /nfs/dbraw/zinc/55/71/11/194557111.db2.gz MWZAUZPHBNQJQK-UHFFFAOYSA-N 0 0 492.513 4.719 50 5 JJBARN CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2nc3ccccc3c3ccccc23)c1 ZINC000009222110 194606724 /nfs/dbraw/zinc/60/67/24/194606724.db2.gz WJDOVROLIOHHJN-UHFFFAOYSA-N 0 0 470.934 4.580 50 5 JJBARN CCOC(=O)c1oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c(=O)c1-c1ccccc1OC ZINC000009312130 194685479 /nfs/dbraw/zinc/68/54/79/194685479.db2.gz SSNGSLSJLVRUHU-UHFFFAOYSA-N 0 0 489.436 4.773 50 5 JJBARN Nc1c(C(=O)Nc2ccc(Br)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316809 194688095 /nfs/dbraw/zinc/68/80/95/194688095.db2.gz AZXPEBGRZSZDPB-UHFFFAOYSA-N 0 0 479.290 4.676 50 5 JJBARN CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009428451 194770375 /nfs/dbraw/zinc/77/03/75/194770375.db2.gz HGHXCHLQLNLBRZ-UHFFFAOYSA-N 0 0 457.486 4.990 50 5 JJBARN COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000009829775 194978553 /nfs/dbraw/zinc/97/85/53/194978553.db2.gz SMOMPFOVEQQAND-DHZHZOJOSA-N 0 0 476.514 4.863 50 5 JJBARN C[C@@H](CNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1ccccc1 ZINC000009860273 195000613 /nfs/dbraw/zinc/00/06/13/195000613.db2.gz DJBDDJFJWMZSEL-FQEVSTJZSA-N 0 0 489.583 4.835 50 5 JJBARN Cc1ccc(CCNC(=O)CCCc2nnc3n4nc(-c5ccccc5)nc4c4ccccc4n23)cc1 ZINC000009860267 195000632 /nfs/dbraw/zinc/00/06/32/195000632.db2.gz KTJQZHLVZKHKQZ-UHFFFAOYSA-N 0 0 489.583 4.582 50 5 JJBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)c1 ZINC000009891912 195015642 /nfs/dbraw/zinc/01/56/42/195015642.db2.gz BNNOZRATGYMSRQ-UHFFFAOYSA-N 0 0 486.572 4.519 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2[N+](=O)[O-])n1 ZINC000009884105 195012747 /nfs/dbraw/zinc/01/27/47/195012747.db2.gz VIOVKFJGOLJZLQ-UHFFFAOYSA-N 0 0 456.549 4.600 50 5 JJBARN Cc1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1C ZINC000009884179 195012842 /nfs/dbraw/zinc/01/28/42/195012842.db2.gz DDGWDTDNDJNYMZ-UHFFFAOYSA-N 0 0 466.548 4.867 50 5 JJBARN O=C(Cc1csc(-c2cccs2)n1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009891466 195015202 /nfs/dbraw/zinc/01/52/02/195015202.db2.gz IGSUIBSTZXCTRY-UHFFFAOYSA-N 0 0 456.471 4.569 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2[N+](=O)[O-])n1 ZINC000009952748 195034760 /nfs/dbraw/zinc/03/47/60/195034760.db2.gz VOALGMWZBYEUHL-UHFFFAOYSA-N 0 0 470.484 4.680 50 5 JJBARN O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009934622 195027211 /nfs/dbraw/zinc/02/72/11/195027211.db2.gz RERVRVDPDPWARM-UHFFFAOYSA-N 0 0 482.540 4.866 50 5 JJBARN O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012622477 195057683 /nfs/dbraw/zinc/05/76/83/195057683.db2.gz IQHNRBVXNABJJS-UHFFFAOYSA-N 0 0 454.376 4.746 50 5 JJBARN O=C(Nc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000012659399 195079218 /nfs/dbraw/zinc/07/92/18/195079218.db2.gz YPWHGNAUQLLSSG-ZHZULCJRSA-N 0 0 466.291 4.767 50 5 JJBARN C[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012791473 195132215 /nfs/dbraw/zinc/13/22/15/195132215.db2.gz CCIWLNANSJOHNL-VKJYCEFSSA-N 0 0 462.231 4.864 50 5 JJBARN CCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020665064 195198082 /nfs/dbraw/zinc/19/80/82/195198082.db2.gz LLZVAYFKORGNBA-UHFFFAOYSA-N 0 0 488.949 4.749 50 5 JJBARN CCc1nc(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc1-c1nc(-c2ccccc2C)no1 ZINC000020898187 195240376 /nfs/dbraw/zinc/24/03/76/195240376.db2.gz CEGWLMABPVSBNB-UHFFFAOYSA-N 0 0 465.491 4.657 50 5 JJBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COCc1ccccc1 ZINC000096277853 130018998 /nfs/dbraw/zinc/01/89/98/130018998.db2.gz XWYIGJVSXRFKIP-FQEVSTJZSA-N 0 0 486.528 4.994 50 5 JJBARN Cc1ccc(C)c(N2CCN(c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1 ZINC000102784409 130301347 /nfs/dbraw/zinc/30/13/47/130301347.db2.gz SFCILGVIITUPFJ-HSZRJFAPSA-N 0 0 484.556 4.585 50 5 JJBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccccn1)N1c3ccccc3NC(=O)C1=N2 ZINC000009403934 518193520 /nfs/dbraw/zinc/19/35/20/518193520.db2.gz QOGMFFZUNDOEFR-NRFANRHFSA-N 0 0 451.446 4.725 50 5 JJBARN CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016497658 519655244 /nfs/dbraw/zinc/65/52/44/519655244.db2.gz VMXVKJXSKSJULJ-UHFFFAOYSA-N 0 0 472.494 4.552 50 5 JJBARN CCOCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000006150829 519900721 /nfs/dbraw/zinc/90/07/21/519900721.db2.gz JVAIWJVFUAQPMT-UHFFFAOYSA-N 0 0 471.561 4.590 50 5 JJBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O ZINC000033077560 519900890 /nfs/dbraw/zinc/90/08/90/519900890.db2.gz LTJZHQJPZXJPSS-UHFFFAOYSA-N 0 0 492.532 4.865 50 5 JJBARN CC(C)n1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007472 519920616 /nfs/dbraw/zinc/92/06/16/519920616.db2.gz IMGGQOUWCHPBLA-UHFFFAOYSA-N 0 0 451.527 4.529 50 5 JJBARN CCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000033479342 520045066 /nfs/dbraw/zinc/04/50/66/520045066.db2.gz VTFRQKUCORQAQI-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002195581 521265176 /nfs/dbraw/zinc/26/51/76/521265176.db2.gz QJSYLGOARZGJTR-FQEVSTJZSA-N 0 0 453.546 4.805 50 5 JJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000021661248 521299364 /nfs/dbraw/zinc/29/93/64/521299364.db2.gz NHDIDRDLPYHFTE-LBPRGKRZSA-N 0 0 455.521 4.633 50 5 JJBARN CCN1C(=S)N[C@@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OC(C)C)=C1C ZINC000016609919 521539999 /nfs/dbraw/zinc/53/99/99/521539999.db2.gz BOALMJOFYQENOQ-QFIPXVFZSA-N 0 0 496.589 4.632 50 5 JJBARN COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002818957 521951246 /nfs/dbraw/zinc/95/12/46/521951246.db2.gz FWIHHYSTHQMYSL-YBFXNURJSA-N 0 0 478.844 4.821 50 5 JJBARN COc1cc(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000009883350 522666902 /nfs/dbraw/zinc/66/69/02/522666902.db2.gz XVLLYJAERIIGCI-UHFFFAOYSA-N 0 0 452.414 4.605 50 5 JJBARN CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000002851666 523180862 /nfs/dbraw/zinc/18/08/62/523180862.db2.gz DGXGXWSERPWZGZ-UHFFFAOYSA-N 0 0 483.594 4.738 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(Br)cc1 ZINC000016361784 523228424 /nfs/dbraw/zinc/22/84/24/523228424.db2.gz HFASMTTUWACFOV-UHFFFAOYSA-N 0 0 476.356 4.675 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043730787 524025238 /nfs/dbraw/zinc/02/52/38/524025238.db2.gz LHXBEALTCFEOFJ-QNIAMRLHSA-N 0 0 461.905 4.624 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043730816 524026549 /nfs/dbraw/zinc/02/65/49/524026549.db2.gz YVWKYIBSZJVZBR-LQNXUBFPSA-N 0 0 467.934 4.685 50 5 JJBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(C)c1 ZINC000027521855 524218182 /nfs/dbraw/zinc/21/81/82/524218182.db2.gz WHOUUSSWLDGHMF-BKUYFWCQSA-N 0 0 465.893 4.975 50 5 JJBARN COc1ccccc1-c1noc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)n1 ZINC000008586854 524291619 /nfs/dbraw/zinc/29/16/19/524291619.db2.gz ZWHPCXIGHBDWTC-UHFFFAOYSA-N 0 0 457.490 4.647 50 5 aggregator JJBARN COc1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)c([N+](=O)[O-])c1 ZINC000016183316 524399710 /nfs/dbraw/zinc/39/97/10/524399710.db2.gz QVDBTNXRRMVUFE-UHFFFAOYSA-N 0 0 469.247 4.959 50 5 JJBARN Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000016448378 524522964 /nfs/dbraw/zinc/52/29/64/524522964.db2.gz DURHGIAAOCHCSU-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004786800 524588001 /nfs/dbraw/zinc/58/80/01/524588001.db2.gz TYCRYVUSDDLZGB-QHCPKHFHSA-N 0 0 455.474 4.881 50 5 JJBARN COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000000868985 524851892 /nfs/dbraw/zinc/85/18/92/524851892.db2.gz HWHWNDIINUABSG-UHFFFAOYSA-N 0 0 491.529 4.591 50 5 JJBARN Cc1cc(Cl)ccc1OCCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002618061 524904634 /nfs/dbraw/zinc/90/46/34/524904634.db2.gz KFNUHOAWRXWRIX-UHFFFAOYSA-N 0 0 495.966 4.644 50 5 JJBARN Cc1cc(NC(=O)CC23C[C@H]4C[C@@H](C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)nn1Cc1ccccc1F ZINC000002732439 525121249 /nfs/dbraw/zinc/12/12/49/525121249.db2.gz LWOTUWMJFOLZPK-GBXBDOIYSA-N 0 0 492.555 4.808 50 5 JJBARN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 ZINC000012442336 525251619 /nfs/dbraw/zinc/25/16/19/525251619.db2.gz HZDGBLKJCGZDDX-UHFFFAOYSA-N 0 0 463.475 4.502 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000013839009 525426503 /nfs/dbraw/zinc/42/65/03/525426503.db2.gz VZKNFMORHXLKBU-XZOQPEGZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C ZINC000002931619 525471275 /nfs/dbraw/zinc/47/12/75/525471275.db2.gz YGGJCQAULVSLDE-UHFFFAOYSA-N 0 0 475.530 4.732 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)cc1 ZINC000022706448 525579700 /nfs/dbraw/zinc/57/97/00/525579700.db2.gz RLRBEQYGBHDUGD-UHFFFAOYSA-N 0 0 470.518 4.632 50 5 JJBARN Cc1c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000002855816 525833992 /nfs/dbraw/zinc/83/39/92/525833992.db2.gz AMKHPLNIOXYJDV-UHFFFAOYSA-N 0 0 493.463 4.756 50 5 JJBARN Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)cc3n2)cc1 ZINC000027500839 525931742 /nfs/dbraw/zinc/93/17/42/525931742.db2.gz MIANUIQVILHFTC-UHFFFAOYSA-N 0 0 452.268 4.652 50 5 JJBARN Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 ZINC000015913576 526241177 /nfs/dbraw/zinc/24/11/77/526241177.db2.gz ATXGONRDNPKXOE-AREMUKBSSA-N 0 0 474.513 4.829 50 5 JJBARN O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008450974 526590982 /nfs/dbraw/zinc/59/09/82/526590982.db2.gz HCHSJKPCEMBVHZ-UHFFFAOYSA-N 0 0 482.496 4.501 50 5 JJBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000004419946 526595626 /nfs/dbraw/zinc/59/56/26/526595626.db2.gz JORBPWQXOSWVQB-UHFFFAOYSA-N 0 0 494.479 4.716 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036307652 526690436 /nfs/dbraw/zinc/69/04/36/526690436.db2.gz DICDTGNVYWHHSF-QTZVNIFKSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013814494 526690976 /nfs/dbraw/zinc/69/09/76/526690976.db2.gz KMUSJELYDWZHEY-TUGCOKMYSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl ZINC000016361215 526703359 /nfs/dbraw/zinc/70/33/59/526703359.db2.gz TVFRXPYUJMOTQK-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(NCc1ccco1)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1 ZINC000033313337 526773127 /nfs/dbraw/zinc/77/31/27/526773127.db2.gz VSCWHVJTVNICKX-RCCKNPSSSA-N 0 0 457.442 4.535 50 5 JJBARN O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009271774 526805671 /nfs/dbraw/zinc/80/56/71/526805671.db2.gz AGIGTDSYHDODNU-UHFFFAOYSA-N 0 0 478.568 4.933 50 5 JJBARN O=C(c1cccs1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020503780 526839198 /nfs/dbraw/zinc/83/91/98/526839198.db2.gz JBMAJIRBABAZQR-KKMBPYAXSA-N 0 0 495.557 4.614 50 5 JJBARN Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000016382147 527080570 /nfs/dbraw/zinc/08/05/70/527080570.db2.gz QEXUYUGULJFULM-UHFFFAOYSA-N 0 0 471.542 4.946 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000009478981 527110793 /nfs/dbraw/zinc/11/07/93/527110793.db2.gz XGFJOELKMOGKSN-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008923733 527147277 /nfs/dbraw/zinc/14/72/77/527147277.db2.gz SOVJSPHAABTQOD-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(Nc1ccc(Br)cc1Br)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012510870 527158302 /nfs/dbraw/zinc/15/83/02/527158302.db2.gz CMIYDDRQSBVAHD-UHFFFAOYSA-N 0 0 483.160 4.975 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000006146818 527177151 /nfs/dbraw/zinc/17/71/51/527177151.db2.gz XCBWNNAKGYUVNZ-UHFFFAOYSA-N 0 0 467.837 4.580 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000009426458 527254527 /nfs/dbraw/zinc/25/45/27/527254527.db2.gz OWSMJIQVVCXNOZ-UHFFFAOYSA-N 0 0 471.922 4.642 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521918 527260144 /nfs/dbraw/zinc/26/01/44/527260144.db2.gz KZRUKZHJIFGTJO-JAIQZWGSSA-N 0 0 484.827 4.705 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)c1ccc2n[nH]cc2c1)c1ccccc1 ZINC000024983132 527261308 /nfs/dbraw/zinc/26/13/08/527261308.db2.gz KOYPCFNWCSVBPO-HXUWFJFHSA-N 0 0 495.289 4.770 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020405548 527327264 /nfs/dbraw/zinc/32/72/64/527327264.db2.gz UGHUJFYCXFPLMB-UHFFFAOYSA-N 0 0 499.755 4.916 50 5 JJBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)c2c(c1)COCO2 ZINC000002616908 527331167 /nfs/dbraw/zinc/33/11/67/527331167.db2.gz GLXDOFUPMGIYFH-UHFFFAOYSA-N 0 0 450.476 4.653 50 5 JJBARN O=[N+]([O-])c1ccn(CCc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1 ZINC000013643829 527408454 /nfs/dbraw/zinc/40/84/54/527408454.db2.gz NKGVCRQDVBFYST-UHFFFAOYSA-N 0 0 492.471 4.839 50 5 JJBARN O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809338 527452587 /nfs/dbraw/zinc/45/25/87/527452587.db2.gz CKGNVKBMXRKUHJ-UHFFFAOYSA-N 0 0 489.294 4.783 50 5 JJBARN O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C(c1ccccc1)c1ccccc1 ZINC000009846257 527458593 /nfs/dbraw/zinc/45/85/93/527458593.db2.gz NCPKHDHWXOKPOR-UHFFFAOYSA-N 0 0 495.004 4.603 50 5 JJBARN O=c1c2ccccc2oc2nc(-c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12 ZINC000002202994 527468978 /nfs/dbraw/zinc/46/89/78/527468978.db2.gz FTCUXHCQLIJAEH-UHFFFAOYSA-N 0 0 459.299 4.981 50 5 JJBARN O=C(Nc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000002029933 527514152 /nfs/dbraw/zinc/51/41/52/527514152.db2.gz XDIOVGJGEQGVIB-UHFFFAOYSA-N 0 0 463.431 4.617 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cc2ccccc2)cc1 ZINC000017189689 527520470 /nfs/dbraw/zinc/52/04/70/527520470.db2.gz ORWDKSDMPKUDAE-UHFFFAOYSA-N 0 0 479.539 4.727 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cccc([N+](=O)[O-])c2C)c1S(=O)(=O)c1ccc(C)cc1 ZINC000008884096 527576111 /nfs/dbraw/zinc/57/61/11/527576111.db2.gz PTDUEEAGYZZMNH-UHFFFAOYSA-N 0 0 471.535 4.524 50 5 JJBARN Nn1c(Cc2cccs2)nnc1S[C@@H](CC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000045067821 527582456 /nfs/dbraw/zinc/58/24/56/527582456.db2.gz COBSQTFCOGMBNY-SFHVURJKSA-N 0 0 471.589 4.720 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)c2ccccc2)cc1 ZINC000000634554 553720454 /nfs/dbraw/zinc/72/04/54/553720454.db2.gz URCOFOLSAFPXDT-AREMUKBSSA-N 0 0 499.544 4.880 50 5 JJBARN O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000659664 553738493 /nfs/dbraw/zinc/73/84/93/553738493.db2.gz MAHDQKDIOOMUCP-UHFFFAOYSA-N 0 0 494.356 4.731 50 5 JJBARN CC[C@@H](C)c1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000820391 553785909 /nfs/dbraw/zinc/78/59/09/553785909.db2.gz AHVXIXALYWIBIE-MZNJEOGPSA-N 0 0 471.513 4.954 50 5 JJBARN O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000837018 553792238 /nfs/dbraw/zinc/79/22/38/553792238.db2.gz KOCCIUJDRDSPNO-CQSZACIVSA-N 0 0 468.518 4.862 50 5 JJBARN CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000862089 553802731 /nfs/dbraw/zinc/80/27/31/553802731.db2.gz MUGBZBMHSGZHJF-UHFFFAOYSA-N 0 0 451.430 4.623 50 5 JJBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000000872119 553810571 /nfs/dbraw/zinc/81/05/71/553810571.db2.gz BZWNKUGMWXJQII-VWLOTQADSA-N 0 0 469.501 4.615 50 5 JJBARN Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000000950224 553880749 /nfs/dbraw/zinc/88/07/49/553880749.db2.gz CWJXQGFNHRIDAR-UHFFFAOYSA-N 0 0 452.850 4.583 50 5 JJBARN CCOc1cc([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)ccc1OC ZINC000000984553 553892833 /nfs/dbraw/zinc/89/28/33/553892833.db2.gz HJDFEEYYRRDUFE-PKTZIBPZSA-N 0 0 463.442 4.812 50 5 JJBARN COc1ccc(N2C(=O)c3cccc4c(C(=O)c5cccc([N+](=O)[O-])c5)ccc(c43)C2=O)cc1 ZINC000000991338 553895744 /nfs/dbraw/zinc/89/57/44/553895744.db2.gz LZRNNKSBXHYSMD-UHFFFAOYSA-N 0 0 452.422 4.788 50 5 JJBARN CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OCC)c1OCC ZINC000001173300 553923362 /nfs/dbraw/zinc/92/33/62/553923362.db2.gz CPAUOFMIXJMROV-UHFFFAOYSA-N 0 0 467.931 4.571 50 5 JJBARN O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000001173687 553923730 /nfs/dbraw/zinc/92/37/30/553923730.db2.gz OMRXYEWNFISSRB-UHFFFAOYSA-N 0 0 454.895 4.627 50 5 JJBARN O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(I)ccc1Cl ZINC000001179969 553928041 /nfs/dbraw/zinc/92/80/41/553928041.db2.gz XXFWBTFDLFULIU-UHFFFAOYSA-N 0 0 496.113 4.633 50 5 JJBARN CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000001840580 553994924 /nfs/dbraw/zinc/99/49/24/553994924.db2.gz GWBRJORLVNRZJZ-UHFFFAOYSA-N 0 0 474.546 4.798 50 5 JJBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002082836 554028497 /nfs/dbraw/zinc/02/84/97/554028497.db2.gz IRMFTVGPUQKIMF-LLVKDONJSA-N 0 0 461.496 4.754 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000002092555 554036233 /nfs/dbraw/zinc/03/62/33/554036233.db2.gz YLAHARPFSUADOY-QHCPKHFHSA-N 0 0 493.581 4.862 50 5 biogenic JJBARN CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002094328 554038197 /nfs/dbraw/zinc/03/81/97/554038197.db2.gz YJBXMXYLVLSDFT-OSPHWJPCSA-N 0 0 479.554 4.553 50 5 biogenic JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002101676 554042949 /nfs/dbraw/zinc/04/29/49/554042949.db2.gz KIBMTGPUJSWHFW-UHFFFAOYSA-N 0 0 467.503 4.873 50 5 JJBARN COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000002124713 554057985 /nfs/dbraw/zinc/05/79/85/554057985.db2.gz UJDSEJILDSRYGR-UHFFFAOYSA-N 0 0 493.541 4.905 50 5 JJBARN CCOC(=O)c1ccc(-n2cnc3c(c4nc5ccccc5nc4n3CCc3ccccc3)c2=O)cc1 ZINC000002195752 554089259 /nfs/dbraw/zinc/08/92/59/554089259.db2.gz GDTSTJPEGFZNNX-UHFFFAOYSA-N 0 0 489.535 4.703 50 5 JJBARN COc1ccccc1-n1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002218063 554099204 /nfs/dbraw/zinc/09/92/04/554099204.db2.gz YXAYTBOKDFPVGG-UHFFFAOYSA-N 0 0 461.525 4.843 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2CCc2ccccc2F)c(=O)n1Cc1ccco1 ZINC000002224141 554102469 /nfs/dbraw/zinc/10/24/69/554102469.db2.gz NUUMWXUQLXKYGY-UHFFFAOYSA-N 0 0 467.504 4.880 50 5 JJBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3cccc(Br)c3)nc21 ZINC000002236339 554107938 /nfs/dbraw/zinc/10/79/38/554107938.db2.gz LSWRTUFOZYQPDT-UHFFFAOYSA-N 0 0 472.342 4.726 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1C[C@H]1CCCO1 ZINC000002249267 554113504 /nfs/dbraw/zinc/11/35/04/554113504.db2.gz CZXPFBAMYSYRSR-QGZVFWFLSA-N 0 0 479.462 4.790 50 5 JJBARN O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000002292936 554136567 /nfs/dbraw/zinc/13/65/67/554136567.db2.gz DINBOMCDSDBPAJ-IWIPYMOSSA-N 0 0 488.931 4.859 50 5 JJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002418085 554196540 /nfs/dbraw/zinc/19/65/40/554196540.db2.gz ADNLWXKSKLBJCR-FQEVSTJZSA-N 0 0 476.514 4.809 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)c(OC)c1 ZINC000002424666 554200441 /nfs/dbraw/zinc/20/04/41/554200441.db2.gz JHWYLJJLUROZFJ-UHFFFAOYSA-N 0 0 457.534 4.655 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(Br)cc2)cc1 ZINC000002440634 554209563 /nfs/dbraw/zinc/20/95/63/554209563.db2.gz XCABUZNHYDCVNZ-UHFFFAOYSA-N 0 0 489.325 4.989 50 5 JJBARN O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1Cc1ccc(F)cc1 ZINC000002628203 554251222 /nfs/dbraw/zinc/25/12/22/554251222.db2.gz HIIVGXNMBPAJRP-UHFFFAOYSA-N 0 0 479.489 4.651 50 5 JJBARN CCOc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000002632220 554253774 /nfs/dbraw/zinc/25/37/74/554253774.db2.gz QKYOVTONDVUQJL-UHFFFAOYSA-N 0 0 494.504 4.563 50 5 JJBARN Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000002639299 554259157 /nfs/dbraw/zinc/25/91/57/554259157.db2.gz YDLIWWDRBXKCBN-QGZVFWFLSA-N 0 0 456.882 4.768 50 5 JJBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1 ZINC000002720962 554306880 /nfs/dbraw/zinc/30/68/80/554306880.db2.gz HUWKKYGJEKDUQB-UHFFFAOYSA-N 0 0 489.488 4.645 50 5 JJBARN Cc1cccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000002720964 554306884 /nfs/dbraw/zinc/30/68/84/554306884.db2.gz XYDMGSUYRDKDKI-UHFFFAOYSA-N 0 0 485.525 4.814 50 5 JJBARN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000002746881 554324598 /nfs/dbraw/zinc/32/45/98/554324598.db2.gz LWXIRZHGAXLTFI-IBGZPJMESA-N 0 0 457.273 4.813 50 5 JJBARN O=c1/c(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(-c3ccc(Cl)cc3Cl)nn12 ZINC000002828976 554367432 /nfs/dbraw/zinc/36/74/32/554367432.db2.gz JWYNRWZJDZSBET-VCHYOVAHSA-N 0 0 485.308 4.841 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O ZINC000002845074 554375450 /nfs/dbraw/zinc/37/54/50/554375450.db2.gz QICPHPXVOIQWAB-UHFFFAOYSA-N 0 0 485.587 4.600 50 5 JJBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000002856528 554383050 /nfs/dbraw/zinc/38/30/50/554383050.db2.gz JPLNYNXYKYRKAZ-UHFFFAOYSA-N 0 0 462.458 4.840 50 5 JJBARN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2cccc(OC)c2o1 ZINC000002860874 554387307 /nfs/dbraw/zinc/38/73/07/554387307.db2.gz JGQPNCOLVQEQOZ-UHFFFAOYSA-N 0 0 467.507 4.667 50 5 JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000002884689 554405821 /nfs/dbraw/zinc/40/58/21/554405821.db2.gz VIQFOMQWIREQCF-DEOSSOPVSA-N 0 0 450.878 4.564 50 5 JJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5ccc(Cl)c([N+](=O)[O-])c5)o4)c(=O)n3c2cc1C ZINC000002905052 554410717 /nfs/dbraw/zinc/41/07/17/554410717.db2.gz DTYBJMILDCVBSB-JMIUGGIZSA-N 0 0 451.891 4.895 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br ZINC000002980783 554417524 /nfs/dbraw/zinc/41/75/24/554417524.db2.gz QZLUSJHEWVDPOX-UHFFFAOYSA-N 0 0 493.364 4.616 50 5 JJBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc(Br)c1 ZINC000002982865 554418395 /nfs/dbraw/zinc/41/83/95/554418395.db2.gz QMMFJWJEOTZWHA-UHFFFAOYSA-N 0 0 463.338 4.608 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl ZINC000002983618 554418648 /nfs/dbraw/zinc/41/86/48/554418648.db2.gz KUMHSCTUDMVUAC-UHFFFAOYSA-N 0 0 462.940 4.897 50 5 JJBARN CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000003188325 554428967 /nfs/dbraw/zinc/42/89/67/554428967.db2.gz BPQKBEHQXGQCDT-UHFFFAOYSA-N 0 0 455.565 4.691 50 5 JJBARN O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1ccccc1[N+](=O)[O-] ZINC000003770820 554470216 /nfs/dbraw/zinc/47/02/16/554470216.db2.gz PKVPETAZMFJOGJ-UHFFFAOYSA-N 0 0 468.878 4.889 50 5 JJBARN Cc1c(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cccc1[N+](=O)[O-] ZINC000004793497 554480698 /nfs/dbraw/zinc/48/06/98/554480698.db2.gz ITSBGIWOTIHRAS-DQEYMECFSA-N 0 0 468.513 4.944 50 5 JJBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000005949418 554498584 /nfs/dbraw/zinc/49/85/84/554498584.db2.gz JTNWUPYHFQERTH-UHFFFAOYSA-N 0 0 488.544 4.517 50 5 JJBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000008432214 554585368 /nfs/dbraw/zinc/58/53/68/554585368.db2.gz NZFGHFZLGLOYQK-VWLOTQADSA-N 0 0 487.516 4.825 50 5 JJBARN COc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586981 554601443 /nfs/dbraw/zinc/60/14/43/554601443.db2.gz LNJCKHJLZISJGZ-UHFFFAOYSA-N 0 0 487.516 4.656 50 5 aggregator JJBARN COc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000008586916 554601484 /nfs/dbraw/zinc/60/14/84/554601484.db2.gz RBJQBYHCJWMSBK-UHFFFAOYSA-N 0 0 457.490 4.647 50 5 JJBARN C[C@@H](NC(=O)CSc1nc2ccccc2c2nc3ccccc3n21)c1ccc2c(c1)OCO2 ZINC000008760840 554661473 /nfs/dbraw/zinc/66/14/73/554661473.db2.gz DIYYKCNKECQKIR-OAHLLOKOSA-N 0 0 456.527 4.734 50 5 JJBARN CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccc([N+](=O)[O-])c(F)c2)cc1 ZINC000008781378 554678482 /nfs/dbraw/zinc/67/84/82/554678482.db2.gz KVZNVAGPQNRUND-UHFFFAOYSA-N 0 0 480.496 4.850 50 5 JJBARN O=C1N(c2ccccc2)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccccc1 ZINC000008814514 554696698 /nfs/dbraw/zinc/69/66/98/554696698.db2.gz JESHGLGVYSEIQL-DEOSSOPVSA-N 0 0 496.523 4.696 50 5 JJBARN COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000008816333 554698273 /nfs/dbraw/zinc/69/82/73/554698273.db2.gz FAGRLHKLIYNVOC-UHFFFAOYSA-N 0 0 480.952 4.831 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1nccs1 ZINC000008827434 554717632 /nfs/dbraw/zinc/71/76/32/554717632.db2.gz FPJYQWHUVJODCI-INIZCTEOSA-N 0 0 484.287 4.670 50 5 JJBARN O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc([N+](=O)[O-])c1 ZINC000008836233 554736129 /nfs/dbraw/zinc/73/61/29/554736129.db2.gz CCKIOLOMGSGSLG-DHZHZOJOSA-N 0 0 464.275 4.932 50 5 JJBARN COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)cc1OC ZINC000008836476 554736371 /nfs/dbraw/zinc/73/63/71/554736371.db2.gz DISSYOZINJJTRF-UHFFFAOYSA-N 0 0 455.474 4.815 50 5 JJBARN CCC(=O)Oc1cn(Cc2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871200 554766376 /nfs/dbraw/zinc/76/63/76/554766376.db2.gz DFURVCGGUQSKLR-UHFFFAOYSA-N 0 0 458.518 4.781 50 5 JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000008922654 554819578 /nfs/dbraw/zinc/81/95/78/554819578.db2.gz JPWTWYZYXZYXKT-DEOSSOPVSA-N 0 0 450.878 4.564 50 5 JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@](O)(CC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008922791 554819752 /nfs/dbraw/zinc/81/97/52/554819752.db2.gz VJQWOGSFHOFTBP-XMMPIXPASA-N 0 0 450.878 4.564 50 5 JJBARN COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccc(Cl)cc1 ZINC000008986291 554849124 /nfs/dbraw/zinc/84/91/24/554849124.db2.gz CHNZMXOCZUICPS-UHFFFAOYSA-N 0 0 481.936 4.798 50 5 JJBARN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009046196 554870538 /nfs/dbraw/zinc/87/05/38/554870538.db2.gz FDZGIBMCXYYELL-RCZVLFRGSA-N 0 0 487.512 4.660 50 5 biogenic JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)S1 ZINC000009076523 554887799 /nfs/dbraw/zinc/88/77/99/554887799.db2.gz CXGRLIJKKRRBSS-QFIPXVFZSA-N 0 0 484.559 4.710 50 5 JJBARN COc1cc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000009097036 554895934 /nfs/dbraw/zinc/89/59/34/554895934.db2.gz XZMYDEFMLDLNGL-UHFFFAOYSA-N 0 0 461.430 4.516 50 5 JJBARN COc1cc(C(=O)OCC(=O)Nc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009126551 554920523 /nfs/dbraw/zinc/92/05/23/554920523.db2.gz CYLODULMKZAHAL-UHFFFAOYSA-N 0 0 456.838 4.845 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCC[C@H](C(F)(F)F)C1 ZINC000009127071 554921907 /nfs/dbraw/zinc/92/19/07/554921907.db2.gz DMZAMEGPYVDFER-LBPRGKRZSA-N 0 0 463.865 4.828 50 5 JJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009127619 554922935 /nfs/dbraw/zinc/92/29/35/554922935.db2.gz KKQCBMIHIAMUGL-UHFFFAOYSA-N 0 0 489.557 4.501 50 5 JJBARN Cc1cc2oc(=O)cc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)c2cc1Cl ZINC000009129282 554927264 /nfs/dbraw/zinc/92/72/64/554927264.db2.gz YWWFWNDXYQALFW-UHFFFAOYSA-N 0 0 452.644 4.783 50 5 JJBARN COc1cc(C(=O)OCC(=O)Nc2ccccc2F)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009166709 554951537 /nfs/dbraw/zinc/95/15/37/554951537.db2.gz MQWLJDFIOLVEEY-UHFFFAOYSA-N 0 0 474.828 4.984 50 5 JJBARN COc1cc([C@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000009171803 554953909 /nfs/dbraw/zinc/95/39/09/554953909.db2.gz DEUGOTZPAJTAGW-LJQANCHMSA-N 0 0 456.458 4.636 50 5 JJBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219826 554988787 /nfs/dbraw/zinc/98/87/87/554988787.db2.gz PDDDBCWLXUFQFZ-CABCVRRESA-N 0 0 493.536 4.933 50 5 JJBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)c1 ZINC000009232452 555004806 /nfs/dbraw/zinc/00/48/06/555004806.db2.gz ZNZQURJNVPDQPY-UHFFFAOYSA-N 0 0 488.588 4.999 50 5 JJBARN COC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O ZINC000009261157 555036185 /nfs/dbraw/zinc/03/61/85/555036185.db2.gz MQUQTRSDMJOHST-LZYBPNLTSA-N 0 0 482.392 4.615 50 5 JJBARN Nc1c(C(=O)Nc2ccc(Br)cc2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316802 555091857 /nfs/dbraw/zinc/09/18/57/555091857.db2.gz AMGDZVNMUCIMNE-UHFFFAOYSA-N 0 0 479.290 4.676 50 5 JJBARN Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316786 555091861 /nfs/dbraw/zinc/09/18/61/555091861.db2.gz KDICDMDZZDYTQB-UHFFFAOYSA-N 0 0 468.391 4.932 50 5 JJBARN CCOc1cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC ZINC000009381052 555143526 /nfs/dbraw/zinc/14/35/26/555143526.db2.gz SUIRARQPIAWMMH-UHFFFAOYSA-N 0 0 473.551 4.536 50 5 JJBARN CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CNc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000009403089 555161071 /nfs/dbraw/zinc/16/10/71/555161071.db2.gz OHLAGPOXWIECGV-UHFFFAOYSA-N 0 0 488.953 4.514 50 5 JJBARN CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009427536 555192794 /nfs/dbraw/zinc/19/27/94/555192794.db2.gz IPWWDHAQYALQAN-UHFFFAOYSA-N 0 0 457.486 4.990 50 5 JJBARN COc1cc(C(=O)N2CC(=O)Nc3ccccc32)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009439993 555210039 /nfs/dbraw/zinc/21/00/39/555210039.db2.gz CBHIRQUNPHKYGF-UHFFFAOYSA-N 0 0 453.838 4.648 50 5 JJBARN CC[C@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NC[C@@H]1CCCO1 ZINC000009473220 555256014 /nfs/dbraw/zinc/25/60/14/555256014.db2.gz LHAIXFXULDGIBC-YWZLYKJASA-N 0 0 499.434 4.964 50 5 JJBARN Cc1nn(Cc2ccc(C)cc2)c2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000009490951 555267372 /nfs/dbraw/zinc/26/73/72/555267372.db2.gz PHDWCWSOJNXITQ-UHFFFAOYSA-N 0 0 475.574 4.634 50 5 JJBARN COc1ccc(Nc2ncccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1cc(C)ccc1Br ZINC000009492634 555272892 /nfs/dbraw/zinc/27/28/92/555272892.db2.gz ZYAUHZASZDMFMS-UHFFFAOYSA-N 0 0 493.339 4.614 50 5 JJBARN Cc1ccc(-n2nnnc2S[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)c(C)c1 ZINC000009506800 555290466 /nfs/dbraw/zinc/29/04/66/555290466.db2.gz MLGSJZLIYORAEH-QFIPXVFZSA-N 0 0 474.546 4.968 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)c(C)c1 ZINC000009512281 555301951 /nfs/dbraw/zinc/30/19/51/555301951.db2.gz CIZYWVNNPVMZGF-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009512292 555301984 /nfs/dbraw/zinc/30/19/84/555301984.db2.gz SZOHBMFSFKWOJO-UHFFFAOYSA-N 0 0 474.340 4.546 50 5 JJBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2ccccc2oc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000009518488 555313568 /nfs/dbraw/zinc/31/35/68/555313568.db2.gz XKQSOWGDMUFNMZ-UHFFFAOYSA-N 0 0 459.414 4.503 50 5 JJBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009544313 555335344 /nfs/dbraw/zinc/33/53/44/555335344.db2.gz QXIOUKMVTKCGJM-UHFFFAOYSA-N 0 0 451.435 4.806 50 5 JJBARN CCOc1ccc(CN(C)C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000013138476 555335504 /nfs/dbraw/zinc/33/55/04/555335504.db2.gz YYJUOEVOOFHJKG-UHFFFAOYSA-N 0 0 458.458 4.772 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n1 ZINC000013140327 555337189 /nfs/dbraw/zinc/33/71/89/555337189.db2.gz MCIRLFAXLUNNCG-DXCKQFNASA-N 0 0 463.581 4.609 50 5 JJBARN COCCCn1c(SCC(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000013146211 555345006 /nfs/dbraw/zinc/34/50/06/555345006.db2.gz HFZQYFMMUPVUMF-UHFFFAOYSA-N 0 0 489.985 4.891 50 5 JJBARN COc1ccc(CN(C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])[C@@H](C)Cc2cccs2)cc1 ZINC000013159791 555360298 /nfs/dbraw/zinc/36/02/98/555360298.db2.gz UGYDSKUBWWMZCX-SFHVURJKSA-N 0 0 482.558 4.790 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc(F)c1 ZINC000013300993 555372822 /nfs/dbraw/zinc/37/28/22/555372822.db2.gz CZMNABFOWFCIDX-UHFFFAOYSA-N 0 0 483.455 4.830 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc21 ZINC000009586937 555398122 /nfs/dbraw/zinc/39/81/22/555398122.db2.gz OAPBQIGKXKNCEW-UHFFFAOYSA-N 0 0 461.430 4.516 50 5 JJBARN C[C@H](SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000009591704 555405580 /nfs/dbraw/zinc/40/55/80/555405580.db2.gz KQHYZVWLHSYAAG-NEPJUHHUSA-N 0 0 473.576 4.879 50 5 JJBARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n[nH]1 ZINC000009689760 555416788 /nfs/dbraw/zinc/41/67/88/555416788.db2.gz OSNNBTGUSQUQTE-UHFFFAOYSA-N 0 0 498.746 4.535 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000009716154 555449092 /nfs/dbraw/zinc/44/90/92/555449092.db2.gz QOHLMGSANFKXKN-UHFFFAOYSA-N 0 0 463.471 4.676 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c([N+](=O)[O-])c1 ZINC000009630552 555458273 /nfs/dbraw/zinc/45/82/73/555458273.db2.gz PMJVPQXRBWGMJC-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009762241 555487440 /nfs/dbraw/zinc/48/74/40/555487440.db2.gz DPZYWNLVSFPKEH-UHFFFAOYSA-N 0 0 485.345 4.527 50 5 JJBARN CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013591456 555525804 /nfs/dbraw/zinc/52/58/04/555525804.db2.gz DBWYWJQPQFFLDU-OAHLLOKOSA-N 0 0 493.965 4.857 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1Cl ZINC000009848746 555550850 /nfs/dbraw/zinc/55/08/50/555550850.db2.gz GWBVLTYYEWECPF-UHFFFAOYSA-N 0 0 482.349 4.919 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccc(Cl)cc1Cl ZINC000009848757 555550896 /nfs/dbraw/zinc/55/08/96/555550896.db2.gz YAVKNROZLIZQIY-UHFFFAOYSA-N 0 0 482.349 4.919 50 5 JJBARN CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009971691 555569959 /nfs/dbraw/zinc/56/99/59/555569959.db2.gz STCKKUSVAJXTHX-UHFFFAOYSA-N 0 0 474.561 4.958 50 5 JJBARN O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009971678 555569977 /nfs/dbraw/zinc/56/99/77/555569977.db2.gz NKMQMVVNVVEUMT-UHFFFAOYSA-N 0 0 466.607 4.855 50 5 JJBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 ZINC000009971848 555570553 /nfs/dbraw/zinc/57/05/53/555570553.db2.gz GLLXPMANIHGEQG-UHFFFAOYSA-N 0 0 454.571 4.802 50 5 JJBARN O=S(=O)(CCn1c2ccc(Br)cc2c2nc3ccccc3nc21)c1ccccc1 ZINC000013693156 555587963 /nfs/dbraw/zinc/58/79/63/555587963.db2.gz XUFNIBXBERWUGL-UHFFFAOYSA-N 0 0 466.360 4.974 50 5 JJBARN O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000010029378 555600810 /nfs/dbraw/zinc/60/08/10/555600810.db2.gz LQHCTSJEDZSXTL-UHFFFAOYSA-N 0 0 456.867 4.649 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060442 555613481 /nfs/dbraw/zinc/61/34/81/555613481.db2.gz LTMYNOCFVHSBAD-PKTZIBPZSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060440 555613499 /nfs/dbraw/zinc/61/34/99/555613499.db2.gz LTMYNOCFVHSBAD-DHIUTWEWSA-N 0 0 469.501 4.885 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013811590 555628503 /nfs/dbraw/zinc/62/85/03/555628503.db2.gz DICDTGNVYWHHSF-DUOVIKOCSA-N 0 0 489.528 4.553 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000013839012 555630871 /nfs/dbraw/zinc/63/08/71/555630871.db2.gz VZKNFMORHXLKBU-PKTZIBPZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000013839000 555630981 /nfs/dbraw/zinc/63/09/81/555630981.db2.gz PDNBSQMPNIOSDX-XZOQPEGZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c([N+](=O)[O-])c1 ZINC000010211489 555646325 /nfs/dbraw/zinc/64/63/25/555646325.db2.gz TZMFJWMGFWSFGG-UHFFFAOYSA-N 0 0 490.541 4.650 50 5 JJBARN COc1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c([N+](=O)[O-])cc1OC ZINC000010235431 555658912 /nfs/dbraw/zinc/65/89/12/555658912.db2.gz XNDOVPUZUMDNJO-UHFFFAOYSA-N 0 0 461.927 4.895 50 5 JJBARN O=[N+]([O-])c1ccn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)n1 ZINC000013960753 555664587 /nfs/dbraw/zinc/66/45/87/555664587.db2.gz NWFKVRLWAAXUET-UHFFFAOYSA-N 0 0 460.238 4.868 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1cc2c(ccc3ccccc32)oc1=N ZINC000020168103 555678649 /nfs/dbraw/zinc/67/86/49/555678649.db2.gz JVXPELMFJIPCOO-UHFFFAOYSA-N 0 0 477.542 4.566 50 5 JJBARN COc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(OC)cc1Cl ZINC000020177754 555683516 /nfs/dbraw/zinc/68/35/16/555683516.db2.gz KWHUOAFNPXJDIS-UHFFFAOYSA-N 0 0 460.918 4.640 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212927 555706573 /nfs/dbraw/zinc/70/65/73/555706573.db2.gz MNPZBGDVKGRHAC-DEOSSOPVSA-N 0 0 468.469 4.911 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000014208070 555734410 /nfs/dbraw/zinc/73/44/10/555734410.db2.gz XSPBTNQMVZEAIY-UHFFFAOYSA-N 0 0 481.474 4.649 50 5 JJBARN Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000010904299 555746417 /nfs/dbraw/zinc/74/64/17/555746417.db2.gz XAADVMYIVUAPTF-UHFFFAOYSA-N 0 0 451.914 4.652 50 5 JJBARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000014358050 555797274 /nfs/dbraw/zinc/79/72/74/555797274.db2.gz UXXALTPKEQBLRA-UHFFFAOYSA-N 0 0 453.539 4.569 50 5 JJBARN CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000014409586 555809704 /nfs/dbraw/zinc/80/97/04/555809704.db2.gz ADRONHGPOLUWBY-UHFFFAOYSA-N 0 0 473.514 4.776 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H](C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc43)C2)cc1 ZINC000011866754 555842462 /nfs/dbraw/zinc/84/24/62/555842462.db2.gz JQGJKFNYCYEWPK-RBUKOAKNSA-N 0 0 491.565 4.697 50 5 JJBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2 ZINC000015016390 555857773 /nfs/dbraw/zinc/85/77/73/555857773.db2.gz MQPNOPZVOCSNRD-QFIPXVFZSA-N 0 0 475.486 4.873 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000015178620 555882031 /nfs/dbraw/zinc/88/20/31/555882031.db2.gz FOXMTGJYGDJZDQ-QGZVFWFLSA-N 0 0 453.520 4.537 50 5 JJBARN O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(c2nc3c(cc(F)cc3F)s2)CC1 ZINC000015391706 555903305 /nfs/dbraw/zinc/90/33/05/555903305.db2.gz DKZVMOHXVDWADT-UHFFFAOYSA-N 0 0 460.487 4.660 50 5 JJBARN CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)O[C@H](C)C2 ZINC000015583723 555916930 /nfs/dbraw/zinc/91/69/30/555916930.db2.gz GEOQSZXCDLELSS-VXGBXAGGSA-N 0 0 453.417 4.775 50 5 JJBARN O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C12c1cc(O)ccc1Oc1ccc(O)cc12 ZINC000012377354 555966033 /nfs/dbraw/zinc/96/60/33/555966033.db2.gz MMJDKOWYZYTMCG-UHFFFAOYSA-N 0 0 466.449 4.993 50 5 JJBARN CCCCOc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000015798947 556007005 /nfs/dbraw/zinc/00/70/05/556007005.db2.gz YZJMGVCEJIDPFD-UHFFFAOYSA-N 0 0 451.445 4.755 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000015833810 556018789 /nfs/dbraw/zinc/01/87/89/556018789.db2.gz OMZKGHROFIBISV-CQSZACIVSA-N 0 0 454.483 4.574 50 5 JJBARN Cc1ccc(NC(=O)[C@H](OC(=O)CCC(=O)c2ccc(F)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012566936 556065642 /nfs/dbraw/zinc/06/56/42/556065642.db2.gz RSRMTQUHTKMFCN-XMMPIXPASA-N 0 0 464.449 4.928 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 ZINC000012573540 556074629 /nfs/dbraw/zinc/07/46/29/556074629.db2.gz SFXIQUYUSVNNMO-UHFFFAOYSA-N 0 0 479.514 4.778 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccccc1 ZINC000016034874 556118738 /nfs/dbraw/zinc/11/87/38/556118738.db2.gz PKPFHGIUQUSLQN-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)CC2 ZINC000012987330 556181465 /nfs/dbraw/zinc/18/14/65/556181465.db2.gz WVHYGBSYDZHZOD-HSZRJFAPSA-N 0 0 487.965 4.913 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000012988559 556182837 /nfs/dbraw/zinc/18/28/37/556182837.db2.gz OSCQGIHKJOYFBI-UHFFFAOYSA-N 0 0 455.190 4.814 50 5 JJBARN Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2cccs2)ccc1F ZINC000017011125 556200824 /nfs/dbraw/zinc/20/08/24/556200824.db2.gz WEJHWEIPFZLLFL-LJQANCHMSA-N 0 0 482.942 4.702 50 5 JJBARN Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000025445379 556216153 /nfs/dbraw/zinc/21/61/53/556216153.db2.gz AZOFHFJZGOORJF-JTQLQIEISA-N 0 0 499.467 4.824 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1 ZINC000017243266 556244273 /nfs/dbraw/zinc/24/42/73/556244273.db2.gz RBRIRVBYUKQEGC-JOCHJYFZSA-N 0 0 499.556 4.801 50 5 JJBARN O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(Cl)c1 ZINC000027026153 556272485 /nfs/dbraw/zinc/27/24/85/556272485.db2.gz RGQLIJNQOUHAGK-HXUWFJFHSA-N 0 0 499.310 4.898 50 5 JJBARN O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(Cl)c1 ZINC000027026147 556272568 /nfs/dbraw/zinc/27/25/68/556272568.db2.gz RGQLIJNQOUHAGK-FQEVSTJZSA-N 0 0 499.310 4.898 50 5 JJBARN O=C1[C@H]2[C@@H](C(=O)N1c1nnc(-c3cccc([N+](=O)[O-])c3)s1)C1c3ccccc3C2c2ccccc21 ZINC000018006968 556275865 /nfs/dbraw/zinc/27/58/65/556275865.db2.gz OLQPCUQIUIWSIT-JQBYJRRVSA-N 0 0 480.505 4.510 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(F)cc2)c(Cl)c1 ZINC000027521508 556284463 /nfs/dbraw/zinc/28/44/63/556284463.db2.gz JFFVDUAZXBSPPE-CIAFOILYSA-N 0 0 469.856 4.806 50 5 JJBARN O=C(Nc1cccc(F)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521988 556285342 /nfs/dbraw/zinc/28/53/42/556285342.db2.gz JQNSWCAPSYBUPK-JMIUGGIZSA-N 0 0 457.820 4.936 50 5 JJBARN CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027528349 556290190 /nfs/dbraw/zinc/29/01/90/556290190.db2.gz QGWUUTWUCLRAGH-SFHVURJKSA-N 0 0 454.460 4.598 50 5 JJBARN CCOC(=O)c1sc(C)c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C2=O ZINC000027570936 556298128 /nfs/dbraw/zinc/29/81/28/556298128.db2.gz CMZXTSLXNRZSGU-NRFANRHFSA-N 0 0 451.504 4.908 50 5 JJBARN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000018194891 556302357 /nfs/dbraw/zinc/30/23/57/556302357.db2.gz XVFKIYZHJICGQD-UHFFFAOYSA-N 0 0 466.020 4.740 50 5 JJBARN O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Br ZINC000019143238 556331707 /nfs/dbraw/zinc/33/17/07/556331707.db2.gz NXAFTARJGQKBMH-AWEZNQCLSA-N 0 0 468.518 4.862 50 5 JJBARN O=C(Nc1ccccc1N1CCOCC1)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013120233 556332477 /nfs/dbraw/zinc/33/24/77/556332477.db2.gz FWWJXIDANBQZQF-UHFFFAOYSA-N 0 0 453.495 4.974 50 5 JJBARN CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000019212189 556334056 /nfs/dbraw/zinc/33/40/56/556334056.db2.gz OPIODELEFQSQPM-UHFFFAOYSA-N 0 0 486.502 4.778 50 5 JJBARN O=C(O[C@@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000013131989 556358516 /nfs/dbraw/zinc/35/85/16/556358516.db2.gz VCWXXEPCEKXWRM-AREMUKBSSA-N 0 0 485.496 4.694 50 5 JJBARN CC(C)Cn1c(=O)c2ccc(Cl)cc2nc1S[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000013134990 556365326 /nfs/dbraw/zinc/36/53/26/556365326.db2.gz UZPWSZYZZDSFLM-GFCCVEGCSA-N 0 0 478.933 4.873 50 5 JJBARN CC(C)Cn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)CCC3 ZINC000013134992 556365334 /nfs/dbraw/zinc/36/53/34/556365334.db2.gz RNUKLYCLMDGBCK-CYBMUJFWSA-N 0 0 472.592 4.630 50 5 JJBARN CCOc1ccccc1CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000013135039 556365728 /nfs/dbraw/zinc/36/57/28/556365728.db2.gz YUDJBRUGJPUALA-UHFFFAOYSA-N 0 0 450.582 4.706 50 5 JJBARN C[C@@H]1CC(=O)c2c1c(Cl)ccc2Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000032825066 556505258 /nfs/dbraw/zinc/50/52/58/556505258.db2.gz IKCZGQAKHKMWJZ-CYBMUJFWSA-N 0 0 464.927 4.905 50 5 JJBARN COc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000008682845 562951601 /nfs/dbraw/zinc/95/16/01/562951601.db2.gz QSROUSXTTQNQBZ-UHFFFAOYSA-N 0 0 474.473 4.501 50 5 JJBARN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000008685116 562952282 /nfs/dbraw/zinc/95/22/82/562952282.db2.gz JUIMWHRIWCASKD-UHFFFAOYSA-N 0 0 459.542 4.712 50 5 aggregator JJBARN CCCCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccco2)cc1 ZINC000008687587 562953507 /nfs/dbraw/zinc/95/35/07/562953507.db2.gz ROJRFTFRFGEYAP-KQWNVCNZSA-N 0 0 464.474 4.881 50 5 aggregator JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000035851738 563120819 /nfs/dbraw/zinc/12/08/19/563120819.db2.gz CIEPJQVBYARERO-CHQSNSNVSA-N 0 0 485.565 4.722 50 5 JJBARN CCOc1ccc(NC(=O)c2cnn3c2nc(-c2ccccc2)cc3C(F)F)c([N+](=O)[O-])c1 ZINC000008454752 569591485 /nfs/dbraw/zinc/59/14/85/569591485.db2.gz XPIPNLLZGWSXDR-UHFFFAOYSA-N 0 0 453.405 4.893 50 5 JJBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4scnc4C)CCC[C@@H]3[C@H]2c2scnc2C)n1 ZINC000008455393 569591620 /nfs/dbraw/zinc/59/16/20/569591620.db2.gz YFKAGNWIGBBXNK-PBDCJFECSA-N 0 0 497.606 4.778 50 5 JJBARN CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)c2)c1C(F)(F)F ZINC000062588297 569612127 /nfs/dbraw/zinc/61/21/27/569612127.db2.gz FIWBVXIFQYXEKZ-UHFFFAOYSA-N 0 0 492.410 4.627 50 5 JJBARN COc1cc([C@@H]2OC(c3cccc(F)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819747 569636042 /nfs/dbraw/zinc/63/60/42/569636042.db2.gz LXEXETDQIUHAQZ-QHCPKHFHSA-N 0 0 496.407 4.682 50 5 JJBARN COc1cccc(N(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034675672 569641063 /nfs/dbraw/zinc/64/10/63/569641063.db2.gz AXFATALQSZPYCP-UHFFFAOYSA-N 0 0 495.601 4.772 50 5 JJBARN Cc1ccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034678788 569642571 /nfs/dbraw/zinc/64/25/71/569642571.db2.gz FZTYWJLMQOSBPA-UHFFFAOYSA-N 0 0 465.575 4.763 50 5 JJBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1cccc(C(F)(F)F)c1 ZINC000034681559 569643299 /nfs/dbraw/zinc/64/32/99/569643299.db2.gz NNOGXQADAZSVOO-UHFFFAOYSA-N 0 0 485.466 4.583 50 5 JJBARN CC(C)c1ccc(-n2c3ncn(Cc4cccc([N+](=O)[O-])c4)c3c(=O)n(C3CCCC3)c2=O)cc1 ZINC000034693846 569647084 /nfs/dbraw/zinc/64/70/84/569647084.db2.gz WLXCDFUHVDZELQ-UHFFFAOYSA-N 0 0 473.533 4.544 50 5 JJBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165744 569677009 /nfs/dbraw/zinc/67/70/09/569677009.db2.gz SOHLPJRJYDTVKJ-KWNHSTDBSA-N 0 0 488.931 4.552 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCC4CCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000035744613 569709377 /nfs/dbraw/zinc/70/93/77/569709377.db2.gz UQTWVALWMWNRKX-UHFFFAOYSA-N 0 0 464.566 4.775 50 5 JJBARN CCCN(CC(=O)N(Cc1cccn1C)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035745466 569709536 /nfs/dbraw/zinc/70/95/36/569709536.db2.gz SQAYFJWVTMSDRG-UHFFFAOYSA-N 0 0 482.968 4.668 50 5 JJBARN COCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035806749 569711507 /nfs/dbraw/zinc/71/15/07/569711507.db2.gz ZMICQMOYTABGGO-CXUHLZMHSA-N 0 0 499.527 4.828 50 5 JJBARN C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12)c1ccccc1 ZINC000035870264 569718052 /nfs/dbraw/zinc/71/80/52/569718052.db2.gz LDGPGPSPEVEWQT-HBTLOVQCSA-N 0 0 490.991 4.993 50 5 JJBARN O=[N+]([O-])c1ccccc1SC1=C(N2CCOCC2)[C@H](Sc2ccccc2[N+](=O)[O-])CCC1 ZINC000089821223 569719916 /nfs/dbraw/zinc/71/99/16/569719916.db2.gz BBADTPZHPXGUMD-HXUWFJFHSA-N 0 0 473.576 4.956 50 5 JJBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000089847716 569720091 /nfs/dbraw/zinc/72/00/91/569720091.db2.gz OHSDRDZYHAKELX-NRFANRHFSA-N 0 0 486.347 4.897 50 5 JJBARN CCCCC(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000035887926 569721197 /nfs/dbraw/zinc/72/11/97/569721197.db2.gz HZYCRISREOKDKT-UHFFFAOYSA-N 0 0 473.577 4.790 50 5 JJBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H](c2c[nH]c3c2cccc3CC)c2cccc([N+](=O)[O-])c2)C1 ZINC000035908179 569723713 /nfs/dbraw/zinc/72/37/13/569723713.db2.gz ZDDZCVBYBKTJNL-OFNKIYASSA-N 0 0 477.561 4.962 50 5 JJBARN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912328 569727389 /nfs/dbraw/zinc/72/73/89/569727389.db2.gz VAGXXIDIVMUQKH-XMMPIXPASA-N 0 0 463.515 4.943 50 5 JJBARN COc1cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(SCc3ccc(C)cc3)nc2c(OC)c1OC ZINC000035924833 569728314 /nfs/dbraw/zinc/72/83/14/569728314.db2.gz ICHMEDPDZMAINN-UHFFFAOYSA-N 0 0 493.541 4.920 50 5 JJBARN COc1ccccc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035925153 569728633 /nfs/dbraw/zinc/72/86/33/569728633.db2.gz FASWPQXVDKUIRT-XMMPIXPASA-N 0 0 463.515 4.943 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036311734 569759629 /nfs/dbraw/zinc/75/96/29/569759629.db2.gz KMUSJELYDWZHEY-QTZVNIFKSA-N 0 0 489.528 4.553 50 5 JJBARN CCOCCn1c2ccc(Br)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100873391 569773409 /nfs/dbraw/zinc/77/34/09/569773409.db2.gz CXZCHPZGYDHEOF-TZEZGEGSSA-N 0 0 476.352 4.551 50 5 JJBARN O=C(c1ccc(Br)cc1)[C@H]1C(=O)N(c2ccccc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101064385 569780926 /nfs/dbraw/zinc/78/09/26/569780926.db2.gz BKAHTEOQRMKSPK-PMACEKPBSA-N 0 0 494.301 4.654 50 5 JJBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1OC ZINC000036874862 569780988 /nfs/dbraw/zinc/78/09/88/569780988.db2.gz XUOWNCSTUZFRGQ-UHFFFAOYSA-N 0 0 465.293 4.806 50 5 JJBARN O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000037133127 569781367 /nfs/dbraw/zinc/78/13/67/569781367.db2.gz NFVPIUHZQRUORL-LNEBKTTKSA-N 0 0 488.931 4.552 50 5 JJBARN CCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385210 569786133 /nfs/dbraw/zinc/78/61/33/569786133.db2.gz UMLFXDBZBBMHLD-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN CCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385113 569786139 /nfs/dbraw/zinc/78/61/39/569786139.db2.gz QTKDLQMEVFLPDN-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN Cc1ccc(C(=O)N(CC(=O)N2CCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)C(C)(C)C)cc1 ZINC000037427554 569789465 /nfs/dbraw/zinc/78/94/65/569789465.db2.gz KOYLRHZCENKFIW-RUZDIDTESA-N 0 0 474.561 4.577 50 5 JJBARN COc1cc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3ccccc3c2=O)cc(OC)c1OC ZINC000101327963 569793421 /nfs/dbraw/zinc/79/34/21/569793421.db2.gz OXHCRYWETAFKFU-UHFFFAOYSA-N 0 0 476.441 4.646 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(Cl)cc4Cl)c(O)c23)cc1 ZINC000101342826 569793594 /nfs/dbraw/zinc/79/35/94/569793594.db2.gz WMNITMGIFJDFOY-PZJWPPBQSA-N 0 0 481.295 4.684 50 5 JJBARN Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037571134 569795847 /nfs/dbraw/zinc/79/58/47/569795847.db2.gz NCQYOWLGMHBRQI-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN O=[N+]([O-])c1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)c1 ZINC000037572247 569795868 /nfs/dbraw/zinc/79/58/68/569795868.db2.gz LJIDTSVBPNKIBB-UHFFFAOYSA-N 0 0 469.538 4.594 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000101635182 569802292 /nfs/dbraw/zinc/80/22/92/569802292.db2.gz UHJXARPPPLENDZ-CGWFDZAZSA-N 0 0 478.504 4.920 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102743324 569819322 /nfs/dbraw/zinc/81/93/22/569819322.db2.gz QFBRVYRJRGJSGC-BHIFYINESA-N 0 0 498.322 4.948 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102755231 569821379 /nfs/dbraw/zinc/82/13/79/569821379.db2.gz MNXKREDWCRGYCZ-ISJGIBHGSA-N 0 0 481.464 4.906 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102766975 569823072 /nfs/dbraw/zinc/82/30/72/569823072.db2.gz AWEMUSNXCYCNEW-PWRODBHTSA-N 0 0 483.402 4.665 50 5 JJBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCCCC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103186711 569833775 /nfs/dbraw/zinc/83/37/75/569833775.db2.gz UONWORWILMRGCL-HSZRJFAPSA-N 0 0 498.605 4.914 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@@]12C(=O)Nc1c2cccc1C(F)(F)F ZINC000043730812 569838275 /nfs/dbraw/zinc/83/82/75/569838275.db2.gz LANUYUGYIILBSZ-ZOUOIUENSA-N 0 0 485.418 4.582 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1 ZINC000103954875 569839527 /nfs/dbraw/zinc/83/95/27/569839527.db2.gz VFROVPQNBYBLSL-UKILVPOCSA-N 0 0 462.465 4.531 50 5 JJBARN O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000104920433 569847334 /nfs/dbraw/zinc/84/73/34/569847334.db2.gz QOYXCUHOBUCPRI-HYBUGGRVSA-N 0 0 497.020 4.536 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1ccccc1 ZINC000138259391 569865797 /nfs/dbraw/zinc/86/57/97/569865797.db2.gz PKPFHGIUQUSLQN-YCAMKHIRSA-N 0 0 499.910 4.647 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000229939597 570042486 /nfs/dbraw/zinc/04/24/86/570042486.db2.gz PNRAUUFHWKLZIG-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN CC1(C)CC(=O)[C@@]23O[C@]2(C1)C[C@@]1(C)CC(C)(C)C[C@]3(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000229939727 570042507 /nfs/dbraw/zinc/04/25/07/570042507.db2.gz SBUQBCVVCLTAGI-JBXUNAHCSA-N 0 0 486.521 4.916 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000229938640 570042535 /nfs/dbraw/zinc/04/25/35/570042535.db2.gz PTRLPRDADMWKPV-YTFSRNRJSA-N 0 0 493.903 4.698 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000230034010 570043686 /nfs/dbraw/zinc/04/36/86/570043686.db2.gz PAKCWQZRQFKPKC-ISJGIBHGSA-N 0 0 487.512 4.825 50 5 JJBARN Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)c1 ZINC000245327290 570065160 /nfs/dbraw/zinc/06/51/60/570065160.db2.gz NYFPBKFQGJVFRA-BKMJKUGQSA-N 0 0 470.485 4.747 50 5 JJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc2cc(Br)ccc2oc1=O ZINC000000713667 193903159 /nfs/dbraw/zinc/90/31/59/193903159.db2.gz WGQUMCSQFPCGKY-UHFFFAOYSA-N 0 0 472.276 4.840 50 5 JJBARN COc1cc(NC(=O)c2cnn3c2nc(-c2ccc(C)cc2)cc3C(F)F)cc([N+](=O)[O-])c1 ZINC000001005622 194002017 /nfs/dbraw/zinc/00/20/17/194002017.db2.gz IDJAXBLFVMVHNO-UHFFFAOYSA-N 0 0 453.405 4.811 50 5 JJBARN Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN1Sc1ccccc1[N+](=O)[O-] ZINC000001023018 194004638 /nfs/dbraw/zinc/00/46/38/194004638.db2.gz HYYBNQALAIBMHY-INIZCTEOSA-N 0 0 483.331 4.618 50 5 JJBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000001066915 194014737 /nfs/dbraw/zinc/01/47/37/194014737.db2.gz HMGHRXAOHHKGEE-UHFFFAOYSA-N 0 0 456.241 4.955 50 5 JJBARN O=C(COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1 ZINC000001109015 194026776 /nfs/dbraw/zinc/02/67/76/194026776.db2.gz WSHUTRZABCLCGQ-UHFFFAOYSA-N 0 0 455.264 4.871 50 5 JJBARN COc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1c(cn3S(=O)(=O)c1ccc(C)cc1)C2 ZINC000001080850 194020460 /nfs/dbraw/zinc/02/04/60/194020460.db2.gz BAZPBDQFUKZALN-UHFFFAOYSA-N 0 0 450.472 4.800 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N2CCCCC2)cc1 ZINC000001147902 194048831 /nfs/dbraw/zinc/04/88/31/194048831.db2.gz HGNJNWVFPDTBRL-OQKWZONESA-N 0 0 475.501 4.647 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000001137635 194042823 /nfs/dbraw/zinc/04/28/23/194042823.db2.gz PXUSKFVPVVNFDC-HHHXNRCGSA-N 0 0 452.466 4.755 50 5 JJBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1[N+](=O)[O-] ZINC000001166433 194057999 /nfs/dbraw/zinc/05/79/99/194057999.db2.gz TWZIAFUZIJCLBT-UHFFFAOYSA-N 0 0 481.896 4.950 50 5 JJBARN CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001171087 194059949 /nfs/dbraw/zinc/05/99/49/194059949.db2.gz ITANTYBRALSNJU-DEDYPNTBSA-N 0 0 458.426 4.557 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001156384 194052732 /nfs/dbraw/zinc/05/27/32/194052732.db2.gz MOLYNRIOGZVUOZ-KRWDZBQOSA-N 0 0 451.335 4.642 50 5 JJBARN CCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000001159761 194054241 /nfs/dbraw/zinc/05/42/41/194054241.db2.gz KORPPUXXBCQCBL-MRXNPFEDSA-N 0 0 460.313 4.824 50 5 JJBARN CCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC ZINC000001192956 194066165 /nfs/dbraw/zinc/06/61/65/194066165.db2.gz ZWTGKXRXDJFBLF-AUWJEWJLSA-N 0 0 481.686 4.763 50 5 JJBARN COc1cc(NC(=O)c2nn3c(nc(-c4ccco4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000001217022 194072977 /nfs/dbraw/zinc/07/29/77/194072977.db2.gz IYIREOJCUSVQAA-UHFFFAOYSA-N 0 0 481.774 4.831 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001446582 194122554 /nfs/dbraw/zinc/12/25/54/194122554.db2.gz ZQICKCCOKDOHIB-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)cc21 ZINC000001769911 194135918 /nfs/dbraw/zinc/13/59/18/194135918.db2.gz OSTXKHZIKCBLSP-UHFFFAOYSA-N 0 0 464.268 4.794 50 5 JJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCOC(C)C)C3=O ZINC000001876010 194151599 /nfs/dbraw/zinc/15/15/99/194151599.db2.gz FSFMYTAJHNFBEX-QFIPXVFZSA-N 0 0 450.491 4.678 50 5 JJBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001880636 194151933 /nfs/dbraw/zinc/15/19/33/194151933.db2.gz RPQMKUDSTOQSTL-LJQANCHMSA-N 0 0 462.487 4.501 50 5 JJBARN Cc1ccc(Cn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3nc2SCC(=O)N2CCCC2)cc1 ZINC000002960364 194181332 /nfs/dbraw/zinc/18/13/32/194181332.db2.gz ISSZLLZVFXSARN-UHFFFAOYSA-N 0 0 494.598 4.591 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000003006499 194201323 /nfs/dbraw/zinc/20/13/23/194201323.db2.gz BMRIKHGZCUDOMA-HSZRJFAPSA-N 0 0 480.492 4.878 50 5 JJBARN CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000003006692 194201620 /nfs/dbraw/zinc/20/16/20/194201620.db2.gz HOYQZHLKRYLZQB-XMMPIXPASA-N 0 0 476.529 4.993 50 5 JJBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(OC)cc1NC(=O)c1ccccc1 ZINC000002992928 194197000 /nfs/dbraw/zinc/19/70/00/194197000.db2.gz WFVIEGJVJUNGAS-UHFFFAOYSA-N 0 0 455.854 4.770 50 5 JJBARN C[C@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O ZINC000002999505 194198813 /nfs/dbraw/zinc/19/88/13/194198813.db2.gz VBPFEGUNMGBOGS-CYBMUJFWSA-N 0 0 469.906 4.991 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)[C@H](C)Oc1ccccc1)CC2 ZINC000003006345 194200967 /nfs/dbraw/zinc/20/09/67/194200967.db2.gz DIPYFEWUTOKCHZ-UUOWRZLLSA-N 0 0 492.528 4.584 50 5 JJBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000003015301 194207163 /nfs/dbraw/zinc/20/71/63/194207163.db2.gz LGSGSYODHCENOJ-UHFFFAOYSA-N 0 0 499.390 4.866 50 5 JJBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020754 194208750 /nfs/dbraw/zinc/20/87/50/194208750.db2.gz YIJWDPNBUBIYSI-UHFFFAOYSA-N 0 0 485.949 4.918 50 5 aggregator JJBARN CNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(Cl)cc1Cl ZINC000003103719 194226000 /nfs/dbraw/zinc/22/60/00/194226000.db2.gz JDHWZXFCGVTIQV-WQRHYEAKSA-N 0 0 460.273 4.679 50 5 JJBARN Cc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000003048945 194218223 /nfs/dbraw/zinc/21/82/23/194218223.db2.gz VYGOUDGUDJJEQV-UHFFFAOYSA-N 0 0 457.895 4.902 50 5 aggregator JJBARN CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-] ZINC000003143063 194231424 /nfs/dbraw/zinc/23/14/24/194231424.db2.gz KWKVDGGBIREVQT-UHFFFAOYSA-N 0 0 493.560 4.939 50 5 JJBARN Nc1c(Sc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C(=O)c1ccccc1Cl ZINC000003183268 194235579 /nfs/dbraw/zinc/23/55/79/194235579.db2.gz FFLUXYUCDHTEMG-UHFFFAOYSA-N 0 0 466.906 4.623 50 5 JJBARN COc1ccc(C(=O)n2c(C)c(Sc3ccccc3[N+](=O)[O-])c(=O)n2-c2ccccc2)cc1 ZINC000003189184 194236603 /nfs/dbraw/zinc/23/66/03/194236603.db2.gz QBPXLSPYFFPJFL-UHFFFAOYSA-N 0 0 461.499 4.704 50 5 JJBARN O=C(COc1c(Br)cc(Br)c2cccnc21)Nc1cccc([N+](=O)[O-])c1 ZINC000003239537 194247933 /nfs/dbraw/zinc/24/79/33/194247933.db2.gz HXHVFCLQYYCRDK-UHFFFAOYSA-N 0 0 481.100 4.686 50 5 JJBARN O=C(NCc1ccc(Cl)cc1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1 ZINC000003244013 194249498 /nfs/dbraw/zinc/24/94/98/194249498.db2.gz HMQNUWPRHHTFRI-UHFFFAOYSA-N 0 0 484.339 4.918 50 5 JJBARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3n2)cc1 ZINC000003302463 194273368 /nfs/dbraw/zinc/27/33/68/194273368.db2.gz CUOQBSQMDYNPTQ-UHFFFAOYSA-N 0 0 487.468 4.623 50 5 JJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000003295671 194270113 /nfs/dbraw/zinc/27/01/13/194270113.db2.gz DRAJIYNMOIXJBL-UHFFFAOYSA-N 0 0 457.442 4.671 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Oc2ccccc2)cc1 ZINC000003297356 194271055 /nfs/dbraw/zinc/27/10/55/194271055.db2.gz QFXYKBMCECQBNZ-UHFFFAOYSA-N 0 0 481.511 4.929 50 5 JJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000003324610 194282383 /nfs/dbraw/zinc/28/23/83/194282383.db2.gz XEHGQXLXFJGDKL-UHFFFAOYSA-N 0 0 482.543 4.672 50 5 JJBARN CCOC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc(C)c1-c1ccc(C)cc1 ZINC000003332927 194286335 /nfs/dbraw/zinc/28/63/35/194286335.db2.gz JGCYKLJCDICILG-UHFFFAOYSA-N 0 0 456.524 4.569 50 5 JJBARN COc1ccc(C)cc1-n1c(=O)c2ccccc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003410782 194315606 /nfs/dbraw/zinc/31/56/06/194315606.db2.gz MZULBSYVSUOAFW-UHFFFAOYSA-N 0 0 491.525 4.770 50 5 JJBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])cc1OC ZINC000003411811 194316090 /nfs/dbraw/zinc/31/60/90/194316090.db2.gz REYZBXUFYPUFNB-QMMMGPOBSA-N 0 0 477.684 4.756 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1F ZINC000003417527 194317428 /nfs/dbraw/zinc/31/74/28/194317428.db2.gz MARRBKOGCNXIQK-UHFFFAOYSA-N 0 0 485.855 4.744 50 5 JJBARN CC(C)Cn1c(=O)c2c3c(sc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2)CCC3 ZINC000003446826 194327505 /nfs/dbraw/zinc/32/75/05/194327505.db2.gz WARCJHWKUWUBBY-UHFFFAOYSA-N 0 0 473.576 4.670 50 5 JJBARN Cc1c(C(=O)OCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cccc1[N+](=O)[O-] ZINC000003447924 194327935 /nfs/dbraw/zinc/32/79/35/194327935.db2.gz ADEDQVXEELRDJN-NRFANRHFSA-N 0 0 488.949 4.823 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1cccc(C(F)(F)F)c1 ZINC000003515848 194334684 /nfs/dbraw/zinc/33/46/84/194334684.db2.gz QSRIGHSHKZJNQL-UHFFFAOYSA-N 0 0 472.426 4.547 50 5 JJBARN COCCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)c1C ZINC000003523346 194334981 /nfs/dbraw/zinc/33/49/81/194334981.db2.gz YCFOVJOHYJKMKM-UHFFFAOYSA-N 0 0 489.575 4.615 50 5 JJBARN Cc1cccc(-c2c3c(c4c(-c5cccc(C)c5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)c1 ZINC000003644490 194347944 /nfs/dbraw/zinc/34/79/44/194347944.db2.gz UIKXFMRULJWZHV-UHFFFAOYSA-N 0 0 460.537 4.989 50 5 JJBARN COC(=O)c1cc(NC(=O)c2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000003671496 194358723 /nfs/dbraw/zinc/35/87/23/194358723.db2.gz DXSLZZPENCKVJB-UHFFFAOYSA-N 0 0 472.519 4.845 50 5 JJBARN O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003878204 194366484 /nfs/dbraw/zinc/36/64/84/194366484.db2.gz WPBCXKSZBWXYAE-AWEZNQCLSA-N 0 0 467.534 4.896 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000003668380 194357428 /nfs/dbraw/zinc/35/74/28/194357428.db2.gz GOLRPYWOPDWENP-MSVKLTOBSA-N 0 0 468.509 4.651 50 5 JJBARN COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc42)C3=O)c([N+](=O)[O-])c1 ZINC000004426678 194389783 /nfs/dbraw/zinc/38/97/83/194389783.db2.gz LFGQUDBNDNSKHF-UHFFFAOYSA-N 0 0 467.437 4.810 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 ZINC000004583675 194392615 /nfs/dbraw/zinc/39/26/15/194392615.db2.gz WNLKBSMEKJOAIP-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccccc4)no3)cc2[N+](=O)[O-])CC1 ZINC000008587028 194457059 /nfs/dbraw/zinc/45/70/59/194457059.db2.gz SGCXDRVJDLKMFG-UHFFFAOYSA-N 0 0 457.490 4.647 50 5 JJBARN Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009013668 194505003 /nfs/dbraw/zinc/50/50/03/194505003.db2.gz PBULHMMPLGAGRI-IBGZPJMESA-N 0 0 451.822 4.709 50 5 JJBARN C[C@H](OC(=O)c1ccc(Br)s1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166880 194577711 /nfs/dbraw/zinc/57/77/11/194577711.db2.gz HZFWJTDQPDVVOA-VIFPVBQESA-N 0 0 482.337 4.726 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000009175407 194580242 /nfs/dbraw/zinc/58/02/42/194580242.db2.gz JYSHAHRZAHASPP-UHFFFAOYSA-N 0 0 480.933 4.987 50 5 JJBARN O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009127648 194554516 /nfs/dbraw/zinc/55/45/16/194554516.db2.gz ORLZXOBUPLOOLU-SANMLTNESA-N 0 0 494.475 4.535 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000009129333 194558588 /nfs/dbraw/zinc/55/85/88/194558588.db2.gz LFXKEWHDWBIWLB-OAHLLOKOSA-N 0 0 463.490 4.605 50 5 JJBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc3oc12 ZINC000009129516 194559136 /nfs/dbraw/zinc/55/91/36/194559136.db2.gz KIJRMBKQZTUJKQ-UHFFFAOYSA-N 0 0 455.507 4.951 50 5 JJBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009139278 194564133 /nfs/dbraw/zinc/56/41/33/194564133.db2.gz BJUJUPJIHMJXSA-UHFFFAOYSA-N 0 0 466.906 4.678 50 5 JJBARN Cc1cccc(C)c1NC(=O)CCCSc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-] ZINC000009244599 194629558 /nfs/dbraw/zinc/62/95/58/194629558.db2.gz MGJUPNAHMSQCMK-UHFFFAOYSA-N 0 0 479.624 4.799 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cc2ccccc2oc1=O ZINC000009344923 194702636 /nfs/dbraw/zinc/70/26/36/194702636.db2.gz INPXBSXYWDJRJP-UHFFFAOYSA-N 0 0 469.409 4.952 50 5 JJBARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000009597194 194796105 /nfs/dbraw/zinc/79/61/05/194796105.db2.gz MTKVCUUFRGKEKE-MRXNPFEDSA-N 0 0 454.792 4.534 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1[N+](=O)[O-] ZINC000009669375 194868946 /nfs/dbraw/zinc/86/89/46/194868946.db2.gz KBFJJVOLKGUBDL-UHFFFAOYSA-N 0 0 474.474 4.529 50 5 JJBARN COc1ccccc1-n1cnnc1S[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000009669863 194870462 /nfs/dbraw/zinc/87/04/62/194870462.db2.gz QEBFKUWEFJATIQ-QFIPXVFZSA-N 0 0 475.530 4.965 50 5 JJBARN C[C@H](CNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1ccccc1 ZINC000009860274 195000567 /nfs/dbraw/zinc/00/05/67/195000567.db2.gz DJBDDJFJWMZSEL-HXUWFJFHSA-N 0 0 489.583 4.835 50 5 JJBARN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009891973 195015636 /nfs/dbraw/zinc/01/56/36/195015636.db2.gz ZGQRFYFXZASGKI-UHFFFAOYSA-N 0 0 496.486 4.777 50 5 JJBARN O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000009892023 195015724 /nfs/dbraw/zinc/01/57/24/195015724.db2.gz HOIKXECPJGYFAR-UHFFFAOYSA-N 0 0 483.274 4.612 50 5 JJBARN COCCN(C(=O)c1cnc(Cl)c(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009885248 195014373 /nfs/dbraw/zinc/01/43/73/195014373.db2.gz NXGGBTLJUWDCRP-UHFFFAOYSA-N 0 0 453.307 4.713 50 5 JJBARN CCc1ccc(-c2nc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n[nH]2)cc1 ZINC000009949354 195032391 /nfs/dbraw/zinc/03/23/91/195032391.db2.gz HSSIZKDQLVPMEL-UHFFFAOYSA-N 0 0 466.548 4.797 50 5 JJBARN Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3O)oc2c(C)c1 ZINC000009934677 195027451 /nfs/dbraw/zinc/02/74/51/195027451.db2.gz ZFJSYIOYYLOAPA-UHFFFAOYSA-N 0 0 462.487 4.852 50 5 JJBARN O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000012651662 195076147 /nfs/dbraw/zinc/07/61/47/195076147.db2.gz PNYZVCWSSYSVFV-UHFFFAOYSA-N 0 0 472.295 4.706 50 5 JJBARN CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c2)cc1 ZINC000012659313 195079216 /nfs/dbraw/zinc/07/92/16/195079216.db2.gz QRXIRYSJINMMHC-UHFFFAOYSA-N 0 0 483.546 4.688 50 5 JJBARN COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1OC ZINC000012774953 195120098 /nfs/dbraw/zinc/12/00/98/195120098.db2.gz SHTAUYNDPJCHTF-UHFFFAOYSA-N 0 0 483.546 4.883 50 5 JJBARN CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012798152 195137488 /nfs/dbraw/zinc/13/74/88/195137488.db2.gz KMEBDJXUFCJXPC-RTBURBONSA-N 0 0 461.566 4.806 50 5 JJBARN CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1 ZINC000012815788 195146791 /nfs/dbraw/zinc/14/67/91/195146791.db2.gz DOYSHDLQRMVAMS-UHFFFAOYSA-N 0 0 487.940 4.839 50 5 JJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000012845940 195152185 /nfs/dbraw/zinc/15/21/85/195152185.db2.gz LMRTWXCNPANASX-UHFFFAOYSA-N 0 0 456.524 4.732 50 5 JJBARN CC1CCN(c2ccc(C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)cc2[N+](=O)[O-])CC1 ZINC000012855692 195157299 /nfs/dbraw/zinc/15/72/99/195157299.db2.gz IYCUUOALDJSHNG-UHFFFAOYSA-N 0 0 456.506 4.817 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@H]4CCCN4C(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000012872726 195164410 /nfs/dbraw/zinc/16/44/10/195164410.db2.gz ZBPKEKDZDFJPGD-HSZRJFAPSA-N 0 0 487.508 4.970 50 5 biogenic JJBARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012886378 195170491 /nfs/dbraw/zinc/17/04/91/195170491.db2.gz KTTRRJIWIFGLLU-GFCCVEGCSA-N 0 0 471.832 4.849 50 5 JJBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(=S)[nH]c3c2)cc1OC ZINC000020643560 195194211 /nfs/dbraw/zinc/19/42/11/195194211.db2.gz BOCIKAYVYAEREE-UHFFFAOYSA-N 0 0 458.543 4.688 50 5 biogenic JJBARN CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000020610754 195183801 /nfs/dbraw/zinc/18/38/01/195183801.db2.gz TUHCAHXCEVWUGE-UHFFFAOYSA-N 0 0 467.869 4.642 50 5 JJBARN O=C(c1ccc(SCc2cccc(F)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000020663503 195197042 /nfs/dbraw/zinc/19/70/42/195197042.db2.gz QZUCJTFYGMZIHD-UHFFFAOYSA-N 0 0 451.523 4.989 50 5 JJBARN CC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)O[C@@]1(C)c1ccc([N+](=O)[O-])cc1 ZINC000020946100 195256606 /nfs/dbraw/zinc/25/66/06/195256606.db2.gz JEYGPNUNBOLYRJ-DEOSSOPVSA-N 0 0 478.892 4.914 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@@H]1c1cccc(NC(=O)c2ccc(Cl)cc2)c1 ZINC000021092774 195275074 /nfs/dbraw/zinc/27/50/74/195275074.db2.gz JSPMHBIPJCBPDW-OAQYLSRUSA-N 0 0 470.894 4.801 50 5 JJBARN C[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1nc2ccccc2[nH]1 ZINC000057744452 195359449 /nfs/dbraw/zinc/35/94/49/195359449.db2.gz VHTLOAHGWBUOME-CYBMUJFWSA-N 0 0 461.444 4.584 50 5 JJBARN CNC(=O)[C@@H](c1ccccc1)N(Cc1cccc([N+](=O)[O-])c1C)Cc1cccc([N+](=O)[O-])c1C ZINC000058311402 195376938 /nfs/dbraw/zinc/37/69/38/195376938.db2.gz LNMLYAXIYIKEJB-XMMPIXPASA-N 0 0 462.506 4.609 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1 ZINC000021547107 195314434 /nfs/dbraw/zinc/31/44/34/195314434.db2.gz NAPCWCOMKIIJJN-UHFFFAOYSA-N 0 0 453.520 4.798 50 5 JJBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-] ZINC000096275476 130011728 /nfs/dbraw/zinc/01/17/28/130011728.db2.gz JNRZZBNDJVEETK-HSZRJFAPSA-N 0 0 457.530 4.882 50 5 JJBARN CCCCN1c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2S(=O)(=O)N=C1C1CCCC1 ZINC000096288417 130032222 /nfs/dbraw/zinc/03/22/22/130032222.db2.gz MHHGAKUQYWQLEZ-UHFFFAOYSA-N 0 0 470.551 4.745 50 5 JJBARN CC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288342 130032238 /nfs/dbraw/zinc/03/22/38/130032238.db2.gz TZKQLBLRCFGWKF-UHFFFAOYSA-N 0 0 483.572 4.877 50 5 JJBARN CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288684 130033298 /nfs/dbraw/zinc/03/32/98/130033298.db2.gz VEHPQEJSNDYSGE-UHFFFAOYSA-N 0 0 489.963 4.894 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-] ZINC000096317602 130061638 /nfs/dbraw/zinc/06/16/38/130061638.db2.gz LFTZXEYYCKJDMA-UHFFFAOYSA-N 0 0 473.577 4.646 50 5 JJBARN CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013856559 518357683 /nfs/dbraw/zinc/35/76/83/518357683.db2.gz WOHVLCIPQJSVPA-UHFFFAOYSA-N 0 0 490.468 4.735 50 5 JJBARN CC(C)NC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O ZINC000033077588 519718062 /nfs/dbraw/zinc/71/80/62/519718062.db2.gz JOUYVEPEDTZATM-UHFFFAOYSA-N 0 0 492.532 4.864 50 5 JJBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(CC(C)C)c2=O ZINC000033076998 519741853 /nfs/dbraw/zinc/74/18/53/519741853.db2.gz IKXNPESEMBYFRN-UHFFFAOYSA-N 0 0 468.579 4.639 50 5 JJBARN CCOC(=O)C1=C(C)N(Cc2cccc([N+](=O)[O-])c2)C(=O)C[C@H]1c1ccccc1C(F)(F)F ZINC000037574858 520476693 /nfs/dbraw/zinc/47/66/93/520476693.db2.gz KHAICTNHEZNBCY-SFHVURJKSA-N 0 0 462.424 4.967 50 5 JJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000006232838 520790463 /nfs/dbraw/zinc/79/04/63/520790463.db2.gz GDCOIAAFAQJRNE-NFJKTXFASA-N 0 0 489.325 4.928 50 5 JJBARN CCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000002920333 520980521 /nfs/dbraw/zinc/98/05/21/520980521.db2.gz QYOFCPIURQNXCE-LJQANCHMSA-N 0 0 453.480 4.571 50 5 JJBARN CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000016381766 521099799 /nfs/dbraw/zinc/09/97/99/521099799.db2.gz GMRRJJTZERCKTD-MRXNPFEDSA-N 0 0 479.489 4.660 50 5 JJBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000016425750 521125333 /nfs/dbraw/zinc/12/53/33/521125333.db2.gz HLPLZLSLILGSSE-UHFFFAOYSA-N 0 0 499.999 4.549 50 5 JJBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5nc(C)c([N+](=O)[O-])c5C)nc4c23)C1 ZINC000002799832 521364134 /nfs/dbraw/zinc/36/41/34/521364134.db2.gz NJJFWOSLKPNOJS-OAHLLOKOSA-N 0 0 467.599 4.844 50 5 JJBARN CCOC(=O)c1sc(NC(=S)Nc2ccc(OCC)cc2[N+](=O)[O-])c(C(=O)OCC)c1C ZINC000016346324 521614915 /nfs/dbraw/zinc/61/49/15/521614915.db2.gz SXBFZXBSUGBRRH-UHFFFAOYSA-N 0 0 481.552 4.526 50 5 JJBARN COC(=O)c1sc2[nH]c(C(Cl)=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc(=O)c2c1C ZINC000023779085 522433225 /nfs/dbraw/zinc/43/32/25/522433225.db2.gz STOCSGYJCTZLGN-ZROIWOOFSA-N 0 0 471.878 4.985 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000006150875 522469657 /nfs/dbraw/zinc/46/96/57/522469657.db2.gz BYHARZCYYFPGNT-INIZCTEOSA-N 0 0 489.963 4.687 50 5 JJBARN CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3)nn12 ZINC000009720816 522805722 /nfs/dbraw/zinc/80/57/22/522805722.db2.gz IVJPYUAOCPTNSS-UHFFFAOYSA-N 0 0 477.550 4.566 50 5 JJBARN CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000016361338 523199994 /nfs/dbraw/zinc/19/99/94/523199994.db2.gz SDBUIUFGJYXQGH-UHFFFAOYSA-N 0 0 469.567 4.948 50 5 JJBARN CC[C@H](C)Cc1c(C)sc2[nH]c(SCC(=O)Nc3c(C)cccc3[N+](=O)[O-])nc(=O)c12 ZINC000016091237 523906383 /nfs/dbraw/zinc/90/63/83/523906383.db2.gz HPZGMJHEMIKOHM-NSHDSACASA-N 0 0 460.581 4.829 50 5 JJBARN Cc1ccc(C)c(N2CCN(c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1 ZINC000020740477 524127535 /nfs/dbraw/zinc/12/75/35/524127535.db2.gz SFCILGVIITUPFJ-QHCPKHFHSA-N 0 0 484.556 4.585 50 5 JJBARN Cc1cc(C(=O)Nc2ccc(I)cc2C(F)(F)F)ccc1[N+](=O)[O-] ZINC000002850539 524168253 /nfs/dbraw/zinc/16/82/53/524168253.db2.gz SCHCHMPNOYDNNO-UHFFFAOYSA-N 0 0 450.154 4.779 50 5 JJBARN COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1 ZINC000016115291 524449760 /nfs/dbraw/zinc/44/97/60/524449760.db2.gz YRZKEXGVZWIGLX-KGENOOAVSA-N 0 0 496.317 4.776 50 5 JJBARN Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000016285970 525081096 /nfs/dbraw/zinc/08/10/96/525081096.db2.gz ZOTVGFXLHRIZAD-UHFFFAOYSA-N 0 0 480.933 4.987 50 5 JJBARN COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1OC ZINC000016959759 525400830 /nfs/dbraw/zinc/40/08/30/525400830.db2.gz RCJAGFMUVGDVBR-HSZRJFAPSA-N 0 0 493.541 4.821 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 ZINC000033398487 525453936 /nfs/dbraw/zinc/45/39/36/525453936.db2.gz JAGYUQGGSLVWBY-WQRHYEAKSA-N 0 0 498.289 4.719 50 5 JJBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(F)cc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461801 525518042 /nfs/dbraw/zinc/51/80/42/525518042.db2.gz OEGJYKXWOIWFTK-MHWRWJLKSA-N 0 0 469.450 4.700 50 5 JJBARN COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C)n2Cc1ccccc1 ZINC000036186916 525599765 /nfs/dbraw/zinc/59/97/65/525599765.db2.gz FRPBPRMWLAUPRK-UHFFFAOYSA-N 0 0 498.583 4.920 50 5 JJBARN C[C@H](Nc1cc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008974585 525647359 /nfs/dbraw/zinc/64/73/59/525647359.db2.gz PFHAHRYLDPWQEK-KRWDZBQOSA-N 0 0 495.630 4.666 50 5 JJBARN COc1cccc(-c2nn(Cn3nc([N+](=O)[O-])cc3C)c(-c3cccc(OC)c3)c2Cl)c1 ZINC000022535815 525731117 /nfs/dbraw/zinc/73/11/17/525731117.db2.gz AQVHUFQHYWDICS-UHFFFAOYSA-N 0 0 453.886 4.807 50 5 JJBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1Cl ZINC000002253097 525902799 /nfs/dbraw/zinc/90/27/99/525902799.db2.gz YIUJDRRJZLFKHQ-KRWDZBQOSA-N 0 0 459.937 4.733 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O ZINC000016426599 526079682 /nfs/dbraw/zinc/07/96/82/526079682.db2.gz ICARLFUNKIJJOM-UHFFFAOYSA-N 0 0 497.617 4.776 50 5 JJBARN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008682552 526290469 /nfs/dbraw/zinc/29/04/69/526290469.db2.gz INCJEMPLSCAZIM-UHFFFAOYSA-N 0 0 465.341 4.687 50 5 JJBARN O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001167297 526699522 /nfs/dbraw/zinc/69/95/22/526699522.db2.gz LLOMEWNIFRSMLW-UHFFFAOYSA-N 0 0 494.356 4.731 50 5 JJBARN 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OGEXYGXKOAOMFE-UHFFFAOYSA-N 0 0 474.974 4.819 50 5 JJBARN COCCCN1C(=O)c2cccc3c(Nc4ccc(Br)cc4)c([N+](=O)[O-])cc(c23)C1=O ZINC000008385922 554568944 /nfs/dbraw/zinc/56/89/44/554568944.db2.gz QDBKXKVUJPLZOE-UHFFFAOYSA-N 0 0 484.306 4.887 50 5 JJBARN O=C(Nc1cccc(Br)c1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1 ZINC000008398514 554573579 /nfs/dbraw/zinc/57/35/79/554573579.db2.gz YFSHLYUYEPLJDW-UYRXBGFRSA-N 0 0 466.291 4.767 50 5 JJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000008398907 554574018 /nfs/dbraw/zinc/57/40/18/554574018.db2.gz XATOSEUUPCDBDS-UJKMTWAASA-N 0 0 475.298 4.754 50 5 JJBARN C[C@@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000008781215 554678196 /nfs/dbraw/zinc/67/81/96/554678196.db2.gz MONNMTHQEWTYCC-NRFANRHFSA-N 0 0 494.617 4.539 50 5 JJBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000008837628 554738672 /nfs/dbraw/zinc/73/86/72/554738672.db2.gz ORQHVSTYYAHUAJ-UHFFFAOYSA-N 0 0 476.964 4.773 50 5 JJBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000008837949 554739101 /nfs/dbraw/zinc/73/91/01/554739101.db2.gz FOLXHNMAONITEH-UHFFFAOYSA-N 0 0 458.562 4.774 50 5 JJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008846218 554744349 /nfs/dbraw/zinc/74/43/49/554744349.db2.gz YYCLPPBIVXIBSY-FQEVSTJZSA-N 0 0 492.285 4.917 50 5 JJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008846217 554744409 /nfs/dbraw/zinc/74/44/09/554744409.db2.gz YYCLPPBIVXIBSY-HXUWFJFHSA-N 0 0 492.285 4.917 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1 ZINC000008878582 554774034 /nfs/dbraw/zinc/77/40/34/554774034.db2.gz CMSGLDKPEQOAIW-RLWDANHASA-N 0 0 470.909 4.867 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000008923548 554820684 /nfs/dbraw/zinc/82/06/84/554820684.db2.gz QSODWOGCCQXMPF-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN Cn1c(S[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nc2ccccc2c1=O ZINC000008937429 554830792 /nfs/dbraw/zinc/83/07/92/554830792.db2.gz FBNCTOLGZOAKFL-FQEVSTJZSA-N 0 0 480.933 4.967 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c32)C1=O ZINC000008952068 554835405 /nfs/dbraw/zinc/83/54/05/554835405.db2.gz PEJQYTXOBPSDST-QHCPKHFHSA-N 0 0 465.465 4.594 50 5 JJBARN O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1 ZINC000009019186 554866761 /nfs/dbraw/zinc/86/67/61/554866761.db2.gz VSCWHVJTVNICKX-QNGOZBTKSA-N 0 0 457.442 4.535 50 5 JJBARN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009033848 554868104 /nfs/dbraw/zinc/86/81/04/554868104.db2.gz FDZGIBMCXYYELL-RDGATRHJSA-N 0 0 487.512 4.660 50 5 biogenic JJBARN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009033852 554868115 /nfs/dbraw/zinc/86/81/15/554868115.db2.gz FDZGIBMCXYYELL-DHLKQENFSA-N 0 0 487.512 4.660 50 5 biogenic JJBARN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009033850 554868119 /nfs/dbraw/zinc/86/81/19/554868119.db2.gz FDZGIBMCXYYELL-WIOPSUGQSA-N 0 0 487.512 4.660 50 5 biogenic JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009075571 554886750 /nfs/dbraw/zinc/88/67/50/554886750.db2.gz XDGUDTSUVLEHAK-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(N[C@@H]1CCCc2ccccc21)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000009119253 554909994 /nfs/dbraw/zinc/90/99/94/554909994.db2.gz LTDQKEUVUGMOTB-OAQYLSRUSA-N 0 0 472.530 4.529 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cccnc1Cl ZINC000009119934 554912058 /nfs/dbraw/zinc/91/20/58/554912058.db2.gz UHZPLIFKHAVIRW-UHFFFAOYSA-N 0 0 469.910 4.722 50 5 JJBARN O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009127647 554922966 /nfs/dbraw/zinc/92/29/66/554922966.db2.gz ORLZXOBUPLOOLU-AREMUKBSSA-N 0 0 494.475 4.535 50 5 JJBARN O=C(CCNC(=O)OCc1ccccc1)Oc1cc(O)c2c(=O)c3ccc(Cl)cc3oc2c1 ZINC000009129240 554927117 /nfs/dbraw/zinc/92/71/17/554927117.db2.gz CRZANHWSSOIXKR-UHFFFAOYSA-N 0 0 467.861 4.527 50 5 JJBARN Cn1cnnc1Sc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1[N+](=O)[O-] ZINC000009130923 554931269 /nfs/dbraw/zinc/93/12/69/554931269.db2.gz FUCRCAMSMQQHRH-NRFANRHFSA-N 0 0 458.503 4.646 50 5 JJBARN COc1cc([C@@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000009171798 554953875 /nfs/dbraw/zinc/95/38/75/554953875.db2.gz DEUGOTZPAJTAGW-IBGZPJMESA-N 0 0 456.458 4.636 50 5 JJBARN CC(C)CC(=O)Oc1cn(CCCN2CCCC2=O)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009243538 555018468 /nfs/dbraw/zinc/01/84/68/555018468.db2.gz RNUPKRPENBOCOB-UHFFFAOYSA-N 0 0 489.620 5.000 50 5 JJBARN COc1cccc(NC(=O)Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000009265189 555040844 /nfs/dbraw/zinc/04/08/44/555040844.db2.gz AXIHQZDRWQPBLX-UHFFFAOYSA-N 0 0 475.530 4.658 50 5 JJBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000009271787 555044785 /nfs/dbraw/zinc/04/47/85/555044785.db2.gz UOSIOEBOOJTZRI-BJMVGYQFSA-N 0 0 466.925 4.815 50 5 JJBARN CCOc1ccc(-c2nc(COc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])cs2)cc1 ZINC000009283227 555053851 /nfs/dbraw/zinc/05/38/51/555053851.db2.gz YAPLAPFOPBGOAT-UHFFFAOYSA-N 0 0 491.591 4.727 50 5 JJBARN Cc1nc2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)ccc2n1-c1ccccc1 ZINC000009285102 555058989 /nfs/dbraw/zinc/05/89/89/555058989.db2.gz QPSAQBAMNVYZRA-UHFFFAOYSA-N 0 0 464.865 4.691 50 5 JJBARN Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)c([N+](=O)[O-])c4)cs3)n2C)c1 ZINC000009305024 555078102 /nfs/dbraw/zinc/07/81/02/555078102.db2.gz AYBQZXOBEQOXBB-UHFFFAOYSA-N 0 0 480.575 4.861 50 5 JJBARN COc1ccc(CSc2nnc3n4nc(C)nc4c4c5c(sc4n23)CC[C@@H](C)C5)cc1 ZINC000009307683 555080929 /nfs/dbraw/zinc/08/09/29/555080929.db2.gz MREZNRWJFKNZBM-GFCCVEGCSA-N 0 0 450.593 4.721 50 5 JJBARN CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009317630 555092776 /nfs/dbraw/zinc/09/27/76/555092776.db2.gz XGQMXOYHSGJTLC-ABVOBTCJSA-N 0 0 454.615 4.916 50 5 JJBARN O=C(CN(c1ccccc1F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)NCCC1=CCCCC1 ZINC000009318248 555093381 /nfs/dbraw/zinc/09/33/81/555093381.db2.gz QGTUGWBJVXFYHW-UHFFFAOYSA-N 0 0 495.960 4.589 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1cccc2cccc(Cl)c21 ZINC000009335177 555102659 /nfs/dbraw/zinc/10/26/59/555102659.db2.gz YGHWULNNVZHDMK-UHFFFAOYSA-N 0 0 460.895 4.684 50 5 JJBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009335306 555102820 /nfs/dbraw/zinc/10/28/20/555102820.db2.gz HOMGAOOCPRICFM-GOSISDBHSA-N 0 0 459.252 4.796 50 5 JJBARN Cc1cc([N+](=O)[O-])c(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000009355961 555120521 /nfs/dbraw/zinc/12/05/21/555120521.db2.gz LDOVURRBGUVODD-OJKWPBSESA-N 0 0 452.510 4.956 50 5 JJBARN CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009403156 555161235 /nfs/dbraw/zinc/16/12/35/555161235.db2.gz HUPDYWWJFMNDRW-UHFFFAOYSA-N 0 0 486.604 4.839 50 5 JJBARN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009430458 555198157 /nfs/dbraw/zinc/19/81/57/555198157.db2.gz GFZWBSLEKLISGO-RNODOKPDSA-N 0 0 455.507 4.805 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000009441376 555212083 /nfs/dbraw/zinc/21/20/83/555212083.db2.gz QLUKHHYIHQKVCK-INIZCTEOSA-N 0 0 454.792 4.534 50 5 JJBARN COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000009463112 555232965 /nfs/dbraw/zinc/23/29/65/555232965.db2.gz XWGOKBNAQIVXFQ-LBPRGKRZSA-N 0 0 466.441 4.927 50 5 JJBARN Cc1nnc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C1CCCCC1 ZINC000009464963 555238156 /nfs/dbraw/zinc/23/81/56/555238156.db2.gz SBPZHILUJOHZAL-UHFFFAOYSA-N 0 0 458.569 4.854 50 5 JJBARN C[C@H](Oc1ccc(Br)cc1F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009532875 555327916 /nfs/dbraw/zinc/32/79/16/555327916.db2.gz PDRFKMVXANIGPN-QMMMGPOBSA-N 0 0 451.170 4.921 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1 ZINC000013140325 555337136 /nfs/dbraw/zinc/33/71/36/555337136.db2.gz MCIRLFAXLUNNCG-SUYBPPKGSA-N 0 0 463.581 4.609 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009638140 555346397 /nfs/dbraw/zinc/34/63/97/555346397.db2.gz XCMWQNRBZCYPRA-NRFANRHFSA-N 0 0 488.529 4.851 50 5 JJBARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])c2n1 ZINC000013148808 555350459 /nfs/dbraw/zinc/35/04/59/555350459.db2.gz OTEINWDCBXQARB-UHFFFAOYSA-N 0 0 492.315 4.936 50 5 JJBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000009562134 555361826 /nfs/dbraw/zinc/36/18/26/555361826.db2.gz AGPVXNBYLVRICA-QHCPKHFHSA-N 0 0 495.285 4.761 50 5 JJBARN COc1cc2c(cc1NC(=O)[C@@H](C)Nc1cc3c(cc1[N+](=O)[O-])OCCO3)oc1ccccc12 ZINC000009562941 555364851 /nfs/dbraw/zinc/36/48/51/555364851.db2.gz PUNAEJNWKHPLNA-CYBMUJFWSA-N 0 0 463.446 4.713 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N2CCCCC2)cc1 ZINC000013304878 555374654 /nfs/dbraw/zinc/37/46/54/555374654.db2.gz SGYJSGHMWXOHKN-QJOMJCCJSA-N 0 0 459.502 4.947 50 5 JJBARN COc1ccccc1/C=C1/C(=O)N(c2cc(C)cc(C)c2)[C@@H](c2cccc([N+](=O)[O-])c2)S1(=O)=O ZINC000013483532 555403564 /nfs/dbraw/zinc/40/35/64/555403564.db2.gz NOTYIPVHEGHBSO-LWUPDDLQSA-N 0 0 478.526 4.722 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O ZINC000009591863 555406076 /nfs/dbraw/zinc/40/60/76/555406076.db2.gz SDVBWDCQCDWPMC-UHFFFAOYSA-N 0 0 470.268 4.755 50 5 JJBARN O=C(Nc1ccccc1)N1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)CC1 ZINC000009691047 555417811 /nfs/dbraw/zinc/41/78/11/555417811.db2.gz LMDRTISSKDRDTP-UHFFFAOYSA-N 0 0 456.498 4.934 50 5 JJBARN O=C(Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1)c1cccc(Br)c1 ZINC000009600021 555421361 /nfs/dbraw/zinc/42/13/61/555421361.db2.gz ACEJRDMMWFPYHX-UHFFFAOYSA-N 0 0 451.327 4.753 50 5 JJBARN O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000009601749 555427051 /nfs/dbraw/zinc/42/70/51/555427051.db2.gz BWSLPNVBHRSIBA-UHFFFAOYSA-N 0 0 492.679 4.992 50 5 JJBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000009714836 555445434 /nfs/dbraw/zinc/44/54/34/555445434.db2.gz JFJVBYKGFWWGCD-UHFFFAOYSA-N 0 0 488.934 4.911 50 5 JJBARN C[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009720341 555451660 /nfs/dbraw/zinc/45/16/60/555451660.db2.gz SLYBQCMDEJFCPF-OAHLLOKOSA-N 0 0 479.480 4.666 50 5 JJBARN O=C(CSc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009720073 555451705 /nfs/dbraw/zinc/45/17/05/555451705.db2.gz FBLIKGNWXSLRRY-UHFFFAOYSA-N 0 0 459.877 4.708 50 5 JJBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009720429 555451999 /nfs/dbraw/zinc/45/19/99/555451999.db2.gz CSRWNTQUFZVQNT-UHFFFAOYSA-N 0 0 460.534 4.568 50 5 JJBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009721011 555453033 /nfs/dbraw/zinc/45/30/33/555453033.db2.gz IQDUOZCTAQLYFC-ZZXKWVIFSA-N 0 0 484.818 4.537 50 5 JJBARN Cc1ccc(NC(=O)COc2c(C)cc(Br)cc2Br)c([N+](=O)[O-])c1 ZINC000009730875 555466941 /nfs/dbraw/zinc/46/69/41/555466941.db2.gz YURZCPSUMWDLRN-UHFFFAOYSA-N 0 0 458.106 4.754 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000013540267 555489006 /nfs/dbraw/zinc/48/90/06/555489006.db2.gz RLNBELBECOHQEU-DUOVIKOCSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000013574993 555513689 /nfs/dbraw/zinc/51/36/89/555513689.db2.gz DGMDLGKTAQCVET-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013591520 555526212 /nfs/dbraw/zinc/52/62/12/555526212.db2.gz PMZFVCYLBMROGR-RZTXVSJASA-N 0 0 479.895 4.763 50 5 JJBARN Cc1nc([N+](=O)[O-])cn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013640556 555547271 /nfs/dbraw/zinc/54/72/71/555547271.db2.gz JONYNWVYEQBXOI-UHFFFAOYSA-N 0 0 492.471 4.953 50 5 JJBARN CCN(CC)S(=O)(=O)c1ccc(CNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])s1 ZINC000010037754 555604069 /nfs/dbraw/zinc/60/40/69/555604069.db2.gz FMJPKQCGKQJAKV-UHFFFAOYSA-N 0 0 473.576 4.530 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060299 555612655 /nfs/dbraw/zinc/61/26/55/555612655.db2.gz NATOKUDHFORUJM-XZOQPEGZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060433 555613187 /nfs/dbraw/zinc/61/31/87/555613187.db2.gz HUYZBCQYFQRAAN-GOTSBHOMSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060435 555613241 /nfs/dbraw/zinc/61/32/41/555613241.db2.gz HDMPPHRSASDTPY-XZOQPEGZSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3OC)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060465 555613503 /nfs/dbraw/zinc/61/35/03/555613503.db2.gz KYWMMYWKNSWQLU-GOTSBHOMSA-N 0 0 485.500 4.585 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000010187817 555644163 /nfs/dbraw/zinc/64/41/63/555644163.db2.gz VAFLGBJJIIKBLZ-UHFFFAOYSA-N 0 0 451.788 4.729 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)c(C)c1 ZINC000010211317 555646374 /nfs/dbraw/zinc/64/63/74/555646374.db2.gz JVEWGAMSHPZTKB-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN C[C@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000010213522 555647139 /nfs/dbraw/zinc/64/71/39/555647139.db2.gz PYILBDFRCYUHBU-JTQLQIEISA-N 0 0 464.318 4.745 50 5 JJBARN O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1 ZINC000010219081 555652005 /nfs/dbraw/zinc/65/20/05/555652005.db2.gz MZLFDVNBQBKOFH-UHFFFAOYSA-N 0 0 471.969 4.626 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(C)cc3C)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020134024 555658459 /nfs/dbraw/zinc/65/84/59/555658459.db2.gz FIOHHHDNJSDHFS-OAQYLSRUSA-N 0 0 479.562 4.947 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(C(F)(F)F)nc2N1 ZINC000020134392 555659058 /nfs/dbraw/zinc/65/90/58/555659058.db2.gz IZHKRSKSZROASO-MRXNPFEDSA-N 0 0 478.818 4.786 50 5 JJBARN O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCC(Cc3ccccc3)CC2)n1-c1ccccc1F ZINC000020155111 555674986 /nfs/dbraw/zinc/67/49/86/555674986.db2.gz XCSJNFSYGNUUMH-UHFFFAOYSA-N 0 0 472.520 4.888 50 5 JJBARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)[C@H]1c1c[nH]c2ccccc21 ZINC000020155844 555675968 /nfs/dbraw/zinc/67/59/68/555675968.db2.gz HAWNXAVRSKYAPZ-CLJLJLNGSA-N 0 0 498.539 4.950 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C ZINC000020182279 555689620 /nfs/dbraw/zinc/68/96/20/555689620.db2.gz AZCOBYSZUYFLCZ-UHFFFAOYSA-N 0 0 460.490 4.777 50 5 JJBARN Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)c1 ZINC000010368237 555698770 /nfs/dbraw/zinc/69/87/70/555698770.db2.gz XOIWWQHGBFLLKH-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000010902875 555746004 /nfs/dbraw/zinc/74/60/04/555746004.db2.gz BGLNZLABDAFWLK-UHFFFAOYSA-N 0 0 465.937 4.912 50 5 JJBARN COc1ccccc1-c1cc(C(=O)OCCNc2ccc3nonc3c2[N+](=O)[O-])c2ccccc2n1 ZINC000020275110 555750087 /nfs/dbraw/zinc/75/00/87/555750087.db2.gz PXKMVLVMJCQXIX-UHFFFAOYSA-N 0 0 485.456 4.624 50 5 JJBARN CSc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] ZINC000010970744 555750701 /nfs/dbraw/zinc/75/07/01/555750701.db2.gz DMEAXAKQTOLFOS-UHFFFAOYSA-N 0 0 456.549 4.529 50 5 JJBARN O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000014270556 555763090 /nfs/dbraw/zinc/76/30/90/555763090.db2.gz CQCQLHPHDSYHOJ-UHFFFAOYSA-N 0 0 451.895 4.918 50 5 JJBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000011249136 555769518 /nfs/dbraw/zinc/76/95/18/555769518.db2.gz ULCAIFXUKQMKBA-UHFFFAOYSA-N 0 0 470.447 4.837 50 5 JJBARN COc1cc(COC(=O)Cc2csc(-c3ccsc3)n2)c([N+](=O)[O-])cc1OC(F)F ZINC000011511786 555785042 /nfs/dbraw/zinc/78/50/42/555785042.db2.gz MMUBVIVWGGZVMI-UHFFFAOYSA-N 0 0 456.448 4.676 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc2c3c(cccc31)CC2 ZINC000020530834 555798200 /nfs/dbraw/zinc/79/82/00/555798200.db2.gz CJUDKRGDDMPSFW-GDLZYMKVSA-N 0 0 478.504 4.854 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cc(Cl)sc1Cl ZINC000011852365 555835455 /nfs/dbraw/zinc/83/54/55/555835455.db2.gz RQVMQYQWVAKTNB-UHFFFAOYSA-N 0 0 464.333 4.505 50 5 JJBARN Cc1ccc2nc(C)c(C(=O)Nc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2c1 ZINC000022020264 555862390 /nfs/dbraw/zinc/86/23/90/555862390.db2.gz FPTVXXTWXUZUDC-UHFFFAOYSA-N 0 0 461.499 4.845 50 5 JJBARN COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000022184627 555882583 /nfs/dbraw/zinc/88/25/83/555882583.db2.gz YLQCJEZLMDOKJC-KGENOOAVSA-N 0 0 451.866 4.666 50 5 JJBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)oc2c1CCCC2 ZINC000022215396 555884922 /nfs/dbraw/zinc/88/49/22/555884922.db2.gz KYVLVMSOHLBAED-UHFFFAOYSA-N 0 0 454.435 4.764 50 5 JJBARN Cc1cc(SCC(=O)c2cc([N+](=O)[O-])cs2)nc(SCC(=O)c2cc([N+](=O)[O-])cs2)n1 ZINC000012139033 555915937 /nfs/dbraw/zinc/91/59/37/555915937.db2.gz XLTRTNLNHGBNML-UHFFFAOYSA-N 0 0 496.573 4.674 50 5 JJBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000015634918 555920578 /nfs/dbraw/zinc/92/05/78/555920578.db2.gz XGQFYTHKKLFTQN-PXRHCINRSA-N 0 0 454.445 4.743 50 5 JJBARN C[C@@H](Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000012551743 556033973 /nfs/dbraw/zinc/03/39/73/556033973.db2.gz KXGXGGLYMZLOCR-CYBMUJFWSA-N 0 0 480.477 4.921 50 5 JJBARN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000015882441 556056685 /nfs/dbraw/zinc/05/66/85/556056685.db2.gz CWOWBAIOHAMACS-UHFFFAOYSA-N 0 0 486.556 4.833 50 5 JJBARN O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012571821 556073940 /nfs/dbraw/zinc/07/39/40/556073940.db2.gz ACKXKIAPDDXFBZ-UHFFFAOYSA-N 0 0 470.279 4.896 50 5 JJBARN O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000012860585 556119288 /nfs/dbraw/zinc/11/92/88/556119288.db2.gz WKUKLKFWZOHPFE-UHFFFAOYSA-N 0 0 463.365 4.854 50 5 JJBARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000012860444 556119296 /nfs/dbraw/zinc/11/92/96/556119296.db2.gz SOTMZPMUCOBNFX-UHFFFAOYSA-N 0 0 471.989 4.633 50 5 JJBARN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000016042340 556121898 /nfs/dbraw/zinc/12/18/98/556121898.db2.gz JGHSQNJBZQKNPG-JOCHJYFZSA-N 0 0 459.498 4.988 50 5 JJBARN Cc1c([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(C(F)(F)F)c1 ZINC000024760925 556151515 /nfs/dbraw/zinc/15/15/15/556151515.db2.gz VOWVMUIBEPLGDE-LBPRGKRZSA-N 0 0 468.457 4.684 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)CC2 ZINC000012975325 556167499 /nfs/dbraw/zinc/16/74/99/556167499.db2.gz YNWMBRGIBOSNFH-SANMLTNESA-N 0 0 461.518 4.507 50 5 JJBARN Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2cccs2)ccc1F ZINC000017011122 556200692 /nfs/dbraw/zinc/20/06/92/556200692.db2.gz WEJHWEIPFZLLFL-IBGZPJMESA-N 0 0 482.942 4.702 50 5 JJBARN CC[C@@H](C)c1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013058870 556254615 /nfs/dbraw/zinc/25/46/15/556254615.db2.gz IKJHKZDJCAWZEF-LJQANCHMSA-N 0 0 473.595 4.706 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000017822355 556267285 /nfs/dbraw/zinc/26/72/85/556267285.db2.gz XDGUDTSUVLEHAK-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000018067725 556283161 /nfs/dbraw/zinc/28/31/61/556283161.db2.gz PGIJGILKOFWSEC-QHAWAJNXSA-N 0 0 483.402 4.665 50 5 JJBARN COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000027521639 556284822 /nfs/dbraw/zinc/28/48/22/556284822.db2.gz AYKDEJZQIPJJRX-DEDYPNTBSA-N 0 0 481.892 4.675 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000027521962 556285392 /nfs/dbraw/zinc/28/53/92/556285392.db2.gz JGVJDRZXDSNZGA-MTJSOVHGSA-N 0 0 469.856 4.806 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521990 556285399 /nfs/dbraw/zinc/28/53/99/556285399.db2.gz KNOSLORCRKEMDA-JMIUGGIZSA-N 0 0 484.827 4.705 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000018118815 556290058 /nfs/dbraw/zinc/29/00/58/556290058.db2.gz FPWJGVZMUJRDLG-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000018146111 556294060 /nfs/dbraw/zinc/29/40/60/556294060.db2.gz XMYGPLNWPYZVHL-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000013098760 556298310 /nfs/dbraw/zinc/29/83/10/556298310.db2.gz XKMLCARJMVBYBF-UHFFFAOYSA-N 0 0 481.484 4.911 50 5 JJBARN CCc1ccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n[nH]2)cc1 ZINC000013113055 556316481 /nfs/dbraw/zinc/31/64/81/556316481.db2.gz ZTZVKTJBXXLPDL-UHFFFAOYSA-N 0 0 451.430 4.692 50 5 JJBARN CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000019212180 556334209 /nfs/dbraw/zinc/33/42/09/556334209.db2.gz NQCMPLSEWVZOSJ-UHFFFAOYSA-N 0 0 456.476 4.770 50 5 JJBARN COc1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000029330903 556350523 /nfs/dbraw/zinc/35/05/23/556350523.db2.gz MYLHKIHQTGDJAX-UHFFFAOYSA-N 0 0 479.880 4.941 50 5 JJBARN CCCn1c(=O)c2cc(CC)sc2nc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013129582 556353031 /nfs/dbraw/zinc/35/30/31/556353031.db2.gz WDOYHQXOWWQCNO-UHFFFAOYSA-N 0 0 457.537 4.681 50 5 JJBARN COc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000029747794 556356434 /nfs/dbraw/zinc/35/64/34/556356434.db2.gz MXXSUVHJNGTHQX-UHFFFAOYSA-N 0 0 464.346 4.897 50 5 JJBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000031468798 556397470 /nfs/dbraw/zinc/39/74/70/556397470.db2.gz WUXDHUZOQIRUOC-GOSISDBHSA-N 0 0 452.555 4.630 50 5 JJBARN COc1cc(-c2noc(-c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008587031 562941065 /nfs/dbraw/zinc/94/10/65/562941065.db2.gz FMWCTJQLIAKNIC-UHFFFAOYSA-N 0 0 462.462 4.950 50 5 aggregator JJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)N[C@@H]1CCCc2ccccc21 ZINC000008687215 562953260 /nfs/dbraw/zinc/95/32/60/562953260.db2.gz MVABDODDEINGAW-XMMPIXPASA-N 0 0 459.502 4.558 50 5 JJBARN O=C(COc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1 ZINC000033023459 563110402 /nfs/dbraw/zinc/11/04/02/563110402.db2.gz YLUSQYGDZWABTI-UHFFFAOYSA-N 0 0 470.279 4.627 50 5 JJBARN Cc1c(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3cccc([N+](=O)[O-])c3C)CC(C)(C)C2)cccc1[N+](=O)[O-] ZINC000008443694 569590558 /nfs/dbraw/zinc/59/05/58/569590558.db2.gz QJVRZRDCBHZSRU-DWXRJYCRSA-N 0 0 496.564 4.865 50 5 JJBARN COc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 ZINC000008711546 569596131 /nfs/dbraw/zinc/59/61/31/569596131.db2.gz OHFMTZWLNYITRI-IBGZPJMESA-N 0 0 464.425 4.592 50 5 JJBARN COc1ccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)c([N+](=O)[O-])c1 ZINC000008717320 569596699 /nfs/dbraw/zinc/59/66/99/569596699.db2.gz PSZGHYGYANMJOG-UHFFFAOYSA-N 0 0 460.442 4.703 50 5 JJBARN C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353263 569610730 /nfs/dbraw/zinc/61/07/30/569610730.db2.gz NPIDMPXIHYXYAF-HNNXBMFYSA-N 0 0 487.532 4.607 50 5 JJBARN COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)cc1 ZINC000034755646 569656124 /nfs/dbraw/zinc/65/61/24/569656124.db2.gz QPHYFRCXILUFAC-UHFFFAOYSA-N 0 0 489.576 4.980 50 5 JJBARN O=C(c1cnn2c1nccc2-c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786614 569659517 /nfs/dbraw/zinc/65/95/17/569659517.db2.gz BYWWQVJWCSRKQA-UHFFFAOYSA-N 0 0 497.342 4.574 50 5 JJBARN O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165745 569677050 /nfs/dbraw/zinc/67/70/50/569677050.db2.gz SOHLPJRJYDTVKJ-QTZVNIFKSA-N 0 0 488.931 4.552 50 5 JJBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCc2nc(-c3ccccc3)nc(N3CCCCC3)c2C1 ZINC000035525310 569698716 /nfs/dbraw/zinc/69/87/16/569698716.db2.gz YXYUSSLUKHXEBV-UHFFFAOYSA-N 0 0 477.952 4.894 50 5 JJBARN NC(=O)c1ccc(CNc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000071982527 569699479 /nfs/dbraw/zinc/69/94/79/569699479.db2.gz OSECXTUHRCMMQO-UHFFFAOYSA-N 0 0 476.386 4.716 50 5 JJBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 ZINC000035671731 569706260 /nfs/dbraw/zinc/70/62/60/569706260.db2.gz WOBOWJJWVAZSTO-UHFFFAOYSA-N 0 0 474.498 4.988 50 5 JJBARN NC(=O)COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000079481192 569707434 /nfs/dbraw/zinc/70/74/34/569707434.db2.gz REOBWCHVEZDNCP-UHFFFAOYSA-N 0 0 472.501 4.778 50 5 JJBARN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2 ZINC000084098353 569709027 /nfs/dbraw/zinc/70/90/27/569709027.db2.gz PYLZUGAPHYKQSQ-BTVKBFDZSA-N 0 0 462.550 4.733 50 5 JJBARN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870276 569718064 /nfs/dbraw/zinc/71/80/64/569718064.db2.gz DCMPPHWUSUHTDX-GJECAEJISA-N 0 0 490.991 4.993 50 5 JJBARN COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(SC)c([N+](=O)[O-])c1 ZINC000089618685 569719121 /nfs/dbraw/zinc/71/91/21/569719121.db2.gz OEXGTMQPUBNBML-UHFFFAOYSA-N 0 0 494.525 4.660 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C3CCCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887951 569721210 /nfs/dbraw/zinc/72/12/10/569721210.db2.gz BSVBWTOUZYPNOG-UHFFFAOYSA-N 0 0 485.588 4.790 50 5 JJBARN Cc1cccc(-c2nc(C)c(C(C)C)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)c1 ZINC000035889899 569721689 /nfs/dbraw/zinc/72/16/89/569721689.db2.gz FGJBLIWZMRLTCR-UHFFFAOYSA-N 0 0 459.550 4.754 50 5 JJBARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892530 569722609 /nfs/dbraw/zinc/72/26/09/569722609.db2.gz NTHIKHXXJOIRFV-UHFFFAOYSA-N 0 0 479.606 4.783 50 5 JJBARN CCCCCCC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000035893167 569722685 /nfs/dbraw/zinc/72/26/85/569722685.db2.gz PJKDVSCLSJYMMM-UHFFFAOYSA-N 0 0 455.584 4.586 50 5 JJBARN CN(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035928484 569730996 /nfs/dbraw/zinc/73/09/96/569730996.db2.gz IWRRZZSJDCTPAO-DEOSSOPVSA-N 0 0 462.531 4.692 50 5 JJBARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)Nc2nc(C3CC3)nc3scc(-c4ccccc4)c32)cc1 ZINC000095957060 569731600 /nfs/dbraw/zinc/73/16/00/569731600.db2.gz WOQJAGXVEZSCFO-CTNGQTDRSA-N 0 0 462.531 4.650 50 5 JJBARN O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)Nc2nc(C3CC3)nc3scc(-c4ccccc4)c32)cc1 ZINC000095957059 569731647 /nfs/dbraw/zinc/73/16/47/569731647.db2.gz WOQJAGXVEZSCFO-FPOVZHCZSA-N 0 0 462.531 4.650 50 5 JJBARN Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)/C=C\c3ccccc3[N+](=O)[O-])cc2Cl)n1 ZINC000098009193 569749565 /nfs/dbraw/zinc/74/95/65/569749565.db2.gz XCVKTECIUCIBJL-CLOOOTJHSA-N 0 0 467.913 4.913 50 5 JJBARN COc1ccc(C2=N/C(=C\c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)cc1[N+](=O)[O-] ZINC000098009181 569749615 /nfs/dbraw/zinc/74/96/15/569749615.db2.gz PJLXJMSOSVKRSB-RAXLEYEMSA-N 0 0 457.851 4.850 50 5 JJBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2 ZINC000100890063 569774390 /nfs/dbraw/zinc/77/43/90/569774390.db2.gz PBIORJXJEQIECQ-NSFRLNINSA-N 0 0 464.485 4.894 50 5 JJBARN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101017436 569779573 /nfs/dbraw/zinc/77/95/73/569779573.db2.gz NQPKDWVKMXHZKV-QFIPXVFZSA-N 0 0 468.473 4.503 50 5 JJBARN COc1ccc(CCN(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)C(=O)CC(C)(C)C)cc1OC ZINC000037381800 569785131 /nfs/dbraw/zinc/78/51/31/569785131.db2.gz LAWAZTRBPSVKAG-UHFFFAOYSA-N 0 0 496.564 4.712 50 5 JJBARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1ccc(F)cc1F ZINC000037576825 569796107 /nfs/dbraw/zinc/79/61/07/569796107.db2.gz MPBFEPPQOLSHDO-FQEVSTJZSA-N 0 0 458.461 4.862 50 5 JJBARN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1[N+](=O)[O-])c1ccccc1Cl ZINC000039612095 569811020 /nfs/dbraw/zinc/81/10/20/569811020.db2.gz CWNRTFOBWWYDEE-JOCHJYFZSA-N 0 0 477.904 4.814 50 5 JJBARN O=C(Nc1ccc2ccccc2c1)c1ccc(NCCS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000040139252 569817544 /nfs/dbraw/zinc/81/75/44/569817544.db2.gz ULDOHKWKDPAUJS-UHFFFAOYSA-N 0 0 475.526 4.886 50 5 JJBARN O=C(NCc1cccc(CN2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F ZINC000040146820 569818252 /nfs/dbraw/zinc/81/82/52/569818252.db2.gz DXFCCIXVOVCJHD-UHFFFAOYSA-N 0 0 481.549 4.647 50 5 JJBARN O=C(c1ccccc1)c1ccc(NCc2ccc(N3CCCC[C@@H]3CCO)nc2)c([N+](=O)[O-])c1 ZINC000040149333 569819029 /nfs/dbraw/zinc/81/90/29/569819029.db2.gz QQPXQMLEQBSWPS-JOCHJYFZSA-N 0 0 460.534 4.574 50 5 JJBARN CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102752072 569820754 /nfs/dbraw/zinc/82/07/54/569820754.db2.gz HVHAQXLUHGXITG-WXFUMESZSA-N 0 0 471.513 4.943 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cc3cc([N+](=O)[O-])ccc3[nH]1)CC2 ZINC000040157222 569821426 /nfs/dbraw/zinc/82/14/26/569821426.db2.gz QVAVYXXLHUCSBU-HSZRJFAPSA-N 0 0 463.515 4.943 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000102760887 569821940 /nfs/dbraw/zinc/82/19/40/569821940.db2.gz TXRMFAGOPOCSLU-RJGXRXQPSA-N 0 0 477.904 4.916 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000102761681 569822355 /nfs/dbraw/zinc/82/23/55/569822355.db2.gz XFPFRSWGFYOUEZ-FDFHNCONSA-N 0 0 463.877 4.608 50 5 JJBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCCCC3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103186714 569833764 /nfs/dbraw/zinc/83/37/64/569833764.db2.gz UONWORWILMRGCL-QHCPKHFHSA-N 0 0 498.605 4.914 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(O)c23)cc1 ZINC000103590964 569836381 /nfs/dbraw/zinc/83/63/81/569836381.db2.gz SUFMMOGATWGVPE-FPOVZHCZSA-N 0 0 481.295 4.684 50 5 JJBARN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000103882118 569838719 /nfs/dbraw/zinc/83/87/19/569838719.db2.gz BLNMKTBVCVIOJV-WOJGMQOQSA-N 0 0 476.357 4.548 50 5 JJBARN O=C(NC1CCCCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000104920616 569847364 /nfs/dbraw/zinc/84/73/64/569847364.db2.gz RIHIYVANORPBPS-LADGPHEKSA-N 0 0 468.985 4.565 50 5 JJBARN O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677167 569868484 /nfs/dbraw/zinc/86/84/84/569868484.db2.gz QOYXCUHOBUCPRI-YKSBVNFPSA-N 0 0 497.020 4.536 50 5 JJBARN C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12)c1ccccc1 ZINC000169677180 569868494 /nfs/dbraw/zinc/86/84/94/569868494.db2.gz LDGPGPSPEVEWQT-MNDLBQGCSA-N 0 0 490.991 4.993 50 5 JJBARN C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12)c1ccccc1 ZINC000169677182 569868517 /nfs/dbraw/zinc/86/85/17/569868517.db2.gz LDGPGPSPEVEWQT-DOPYIHRPSA-N 0 0 490.991 4.993 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12)c1ccccc1 ZINC000229848102 570041464 /nfs/dbraw/zinc/04/14/64/570041464.db2.gz IFNNTLRWUOBOLE-ONTLXTELSA-N 0 0 499.910 4.521 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247332248 570067820 /nfs/dbraw/zinc/06/78/20/570067820.db2.gz PIHWZSSHCMEQBB-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN CCSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] ZINC000001025735 194004868 /nfs/dbraw/zinc/00/48/68/194004868.db2.gz VCVFJQQMIMNPBY-OAHLLOKOSA-N 0 0 463.581 4.522 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000001066500 194014407 /nfs/dbraw/zinc/01/44/07/194014407.db2.gz FZBXHRHRYRUOEQ-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000001128378 194037470 /nfs/dbraw/zinc/03/74/70/194037470.db2.gz YXFWYRXRVUODQP-UHFFFAOYSA-N 0 0 482.747 4.537 50 5 JJBARN O=C(OCc1ccc(Br)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001136811 194042413 /nfs/dbraw/zinc/04/24/13/194042413.db2.gz GPSWUIASNDAQPX-UHFFFAOYSA-N 0 0 476.304 4.547 50 5 JJBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1CCc2ccccc21 ZINC000001143558 194046060 /nfs/dbraw/zinc/04/60/60/194046060.db2.gz YDTBSMPKEPKHKD-UHFFFAOYSA-N 0 0 471.542 4.583 50 5 JJBARN O=C(COC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)c1ccc(Cl)c(Cl)c1 ZINC000001164521 194056789 /nfs/dbraw/zinc/05/67/89/194056789.db2.gz CNRNVLKUDBWIQP-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Br)cc1 ZINC000001151248 194050728 /nfs/dbraw/zinc/05/07/28/194050728.db2.gz SRSCTHCIRDFJFB-PGRDOPGGSA-N 0 0 474.307 4.830 50 5 JJBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OC ZINC000001151260 194050746 /nfs/dbraw/zinc/05/07/46/194050746.db2.gz KAXSGMHZACFGNE-SXGWCWSVSA-N 0 0 479.308 4.611 50 5 JJBARN O=C1OC(c2cccc(I)c2)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001194644 194067160 /nfs/dbraw/zinc/06/71/60/194067160.db2.gz BFHDQTGQBQICOA-WJDWOHSUSA-N 0 0 486.221 4.804 50 5 JJBARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(=O)OC(C)C)c1C ZINC000001200067 194068387 /nfs/dbraw/zinc/06/83/87/194068387.db2.gz VKEMYFTZDZVOFW-UHFFFAOYSA-N 0 0 481.958 4.918 50 5 JJBARN CCN(CC)C(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OC(C)C)c1C ZINC000001200385 194068695 /nfs/dbraw/zinc/06/86/95/194068695.db2.gz ANMHKPYIVBGTGO-UHFFFAOYSA-N 0 0 481.958 4.918 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232093 194076857 /nfs/dbraw/zinc/07/68/57/194076857.db2.gz CNGPJOKJFLFXTJ-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN COc1ccc(C(=O)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c2ccccc2)cc1 ZINC000001312341 194083449 /nfs/dbraw/zinc/08/34/49/194083449.db2.gz DUJWMYSQTBXGJN-QFIPXVFZSA-N 0 0 450.403 4.601 50 5 JJBARN COc1ccc(Oc2coc3cc(OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)ccc3c2=O)cc1 ZINC000001807428 194144208 /nfs/dbraw/zinc/14/42/08/194144208.db2.gz CEOQYPMQNNKRLD-UHFFFAOYSA-N 0 0 478.369 4.630 50 5 JJBARN CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001875623 194151700 /nfs/dbraw/zinc/15/17/00/194151700.db2.gz WQDJMDYFUORZPD-HXUWFJFHSA-N 0 0 456.882 4.715 50 5 JJBARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1 ZINC000002821903 194166194 /nfs/dbraw/zinc/16/61/94/194166194.db2.gz JRNOKIGTMRWDKS-PXLXIMEGSA-N 0 0 462.433 4.845 50 5 JJBARN Cc1cccc(N2CCN(C(=O)c3ccc4c5nc6ccccc6n5c(=S)[nH]c4c3)C[C@@H]2C)c1 ZINC000002959566 194181053 /nfs/dbraw/zinc/18/10/53/194181053.db2.gz AYQCNJSGJVTING-SFHVURJKSA-N 0 0 467.598 4.984 50 5 JJBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2cccc(Cl)c2)CC1 ZINC000002965619 194184060 /nfs/dbraw/zinc/18/40/60/194184060.db2.gz NPTALJDXPSUTTR-UHFFFAOYSA-N 0 0 468.944 4.617 50 5 JJBARN O=C(Nc1cc(Cl)cc(Cl)c1)OCCS[C@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21 ZINC000003129117 194229364 /nfs/dbraw/zinc/22/93/64/194229364.db2.gz XLDWOJLUURMEFR-HNNXBMFYSA-N 0 0 477.347 4.712 50 5 JJBARN Cc1cc2c3c(c1)c(OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c(-c1ccccc1)c(=O)n3CCC2 ZINC000003137823 194230872 /nfs/dbraw/zinc/23/08/72/194230872.db2.gz OCWSRFLJQPWHTQ-UHFFFAOYSA-N 0 0 490.537 4.907 50 5 JJBARN O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000003138263 194230942 /nfs/dbraw/zinc/23/09/42/194230942.db2.gz LXIMOUDKPYNTFX-UHFFFAOYSA-N 0 0 483.230 4.834 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(Br)o1)CC2 ZINC000003192894 194237258 /nfs/dbraw/zinc/23/72/58/194237258.db2.gz ONTGUYFZCPJYDJ-OAQYLSRUSA-N 0 0 487.306 4.755 50 5 JJBARN O=C(Oc1c2ccccc2oc(=O)c1Sc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000003218649 194241777 /nfs/dbraw/zinc/24/17/77/194241777.db2.gz PZDJSSXNNVBTTA-UHFFFAOYSA-N 0 0 464.411 4.980 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1c2ccccc2Cn2c3sc4c(c3c(=O)nc21)CCCC4 ZINC000003205603 194238975 /nfs/dbraw/zinc/23/89/75/194238975.db2.gz OBZDXLXCIFJOMH-FQEVSTJZSA-N 0 0 457.511 4.622 50 5 JJBARN 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O=C(/C=C/c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096292198 130044500 /nfs/dbraw/zinc/04/45/00/130044500.db2.gz SUSKSAFSACKQME-CCEZHUSRSA-N 0 0 454.486 4.930 50 5 JJBARN Cc1nc(CC(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317222 130060487 /nfs/dbraw/zinc/06/04/87/130060487.db2.gz LVYKQGDIXSOEKI-UHFFFAOYSA-N 0 0 491.567 4.584 50 5 JJBARN CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000014240985 519245198 /nfs/dbraw/zinc/24/51/98/519245198.db2.gz FHYSKBIQVDKNQN-IFXJQAMLSA-N 0 0 486.912 4.747 50 5 JJBARN CC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008626659 519283310 /nfs/dbraw/zinc/28/33/10/519283310.db2.gz YKLHPVWQDHIFPL-UHFFFAOYSA-N 0 0 450.369 4.768 50 5 JJBARN CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016653487 519718296 /nfs/dbraw/zinc/71/82/96/519718296.db2.gz XASFWPMPTLGYMQ-UHFFFAOYSA-N 0 0 486.521 4.800 50 5 JJBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CC(C)C)c2=O ZINC000033076992 519741840 /nfs/dbraw/zinc/74/18/40/519741840.db2.gz CYBXDLBMWBYKBF-UHFFFAOYSA-N 0 0 468.579 4.639 50 5 JJBARN CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000009030714 519862447 /nfs/dbraw/zinc/86/24/47/519862447.db2.gz KWAPWOVRPOPBTQ-UHFFFAOYSA-N 0 0 488.518 4.657 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002413045 519899604 /nfs/dbraw/zinc/89/96/04/519899604.db2.gz CFJFQLZSOCSOQU-UHFFFAOYSA-N 0 0 492.377 4.781 50 5 JJBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC ZINC000019358210 520787017 /nfs/dbraw/zinc/78/70/17/520787017.db2.gz DBGARNXJEBCORF-INIZCTEOSA-N 0 0 463.490 4.745 50 5 JJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000006232796 520789663 /nfs/dbraw/zinc/78/96/63/520789663.db2.gz GDCOIAAFAQJRNE-YCIYHOANSA-N 0 0 489.325 4.928 50 5 JJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000006232826 520790424 /nfs/dbraw/zinc/79/04/24/520790424.db2.gz GDCOIAAFAQJRNE-ZKKFKWFVSA-N 0 0 489.325 4.928 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002986815 520903322 /nfs/dbraw/zinc/90/33/22/520903322.db2.gz PYYPLVFVXJMZLD-UHFFFAOYSA-N 0 0 462.487 4.929 50 5 JJBARN CC1CCN(C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(=O)c2ccccc2)CC1 ZINC000033343210 520969701 /nfs/dbraw/zinc/96/97/01/520969701.db2.gz ZOBNXHPCGWBMNZ-XLNRJJMWSA-N 0 0 459.502 4.884 50 5 JJBARN CCC(=O)Oc1cn(CCc2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871210 521235465 /nfs/dbraw/zinc/23/54/65/521235465.db2.gz NYUWRBISWGUHFO-UHFFFAOYSA-N 0 0 472.545 4.975 50 5 JJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000021661246 521298998 /nfs/dbraw/zinc/29/89/98/521298998.db2.gz NHDIDRDLPYHFTE-GFCCVEGCSA-N 0 0 455.521 4.633 50 5 JJBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5nc([N+](=O)[O-])cc5C)nc4c23)C1 ZINC000002799849 521363946 /nfs/dbraw/zinc/36/39/46/521363946.db2.gz DQAPZDDUSUYESJ-CQSZACIVSA-N 0 0 453.572 4.536 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002757764 521387531 /nfs/dbraw/zinc/38/75/31/521387531.db2.gz ADKJCEKPPAFWGE-UHFFFAOYSA-N 0 0 497.529 4.963 50 5 JJBARN CCOc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000002911361 521445480 /nfs/dbraw/zinc/44/54/80/521445480.db2.gz WQOJLBBANAMEQF-UHFFFAOYSA-N 0 0 461.503 4.611 50 5 JJBARN CCN1C(=S)N[C@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC(C)C)=C1C ZINC000016609890 521541252 /nfs/dbraw/zinc/54/12/52/521541252.db2.gz NDROGHXBORQDDO-JOCHJYFZSA-N 0 0 496.589 4.571 50 5 JJBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012524473 521609409 /nfs/dbraw/zinc/60/94/09/521609409.db2.gz QFXULXCMYJAKAD-UHFFFAOYSA-N 0 0 481.530 4.589 50 5 JJBARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002092535 522378236 /nfs/dbraw/zinc/37/82/36/522378236.db2.gz RKLSJGONYGJCGE-SZNDQCEHSA-N 0 0 455.507 4.800 50 5 biogenic JJBARN COc1cc(NC(=O)COC(=O)C23C[C@@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)c(C)cc1[N+](=O)[O-] ZINC000016043910 522663977 /nfs/dbraw/zinc/66/39/77/522663977.db2.gz MIWYFSOHDNKCEJ-WANOEJIPSA-N 0 0 478.545 4.932 50 5 JJBARN COC(=O)C1(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)CCCCC1 ZINC000025171476 522851105 /nfs/dbraw/zinc/85/11/05/522851105.db2.gz CXZPZZOJPZZOQG-UHFFFAOYSA-N 0 0 462.886 4.655 50 5 JJBARN COC(=O)C1=C(C)N(Cc2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OC)C1c1ccccc1Cl ZINC000043277615 522867914 /nfs/dbraw/zinc/86/79/14/522867914.db2.gz VAVYUNPZDNCJHH-UHFFFAOYSA-N 0 0 470.909 4.742 50 5 JJBARN COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1OC ZINC000012442267 523160278 /nfs/dbraw/zinc/16/02/78/523160278.db2.gz FOWINSVVFBICMF-UHFFFAOYSA-N 0 0 479.518 4.790 50 5 JJBARN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035797110 523236469 /nfs/dbraw/zinc/23/64/69/523236469.db2.gz VNHAQBBXEVWUOA-UHFFFAOYSA-N 0 0 495.601 4.672 50 5 JJBARN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)[C@@H]1c1c[nH]c2ccccc21 ZINC000020155838 523810871 /nfs/dbraw/zinc/81/08/71/523810871.db2.gz HAWNXAVRSKYAPZ-UIOOFZCWSA-N 0 0 498.539 4.950 50 5 JJBARN CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1 ZINC000009304879 524007665 /nfs/dbraw/zinc/00/76/65/524007665.db2.gz LTXFQJKSNAPNHE-HNNXBMFYSA-N 0 0 455.540 4.639 50 5 JJBARN Cc1cccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000002882793 524201654 /nfs/dbraw/zinc/20/16/54/524201654.db2.gz QDEYTXVXIVGMFT-UHFFFAOYSA-N 0 0 459.531 4.706 50 5 JJBARN COc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl ZINC000033398112 524595365 /nfs/dbraw/zinc/59/53/65/524595365.db2.gz NVDSEEFBLRXCBE-UHFFFAOYSA-N 0 0 469.881 4.664 50 5 JJBARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000020177443 524733208 /nfs/dbraw/zinc/73/32/08/524733208.db2.gz WFDJARHQNVGUIO-UHFFFAOYSA-N 0 0 484.000 4.641 50 5 JJBARN C[C@]1(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1(Br)Br ZINC000002089702 525223896 /nfs/dbraw/zinc/22/38/96/525223896.db2.gz NISFZVZOWUCPGL-CYBMUJFWSA-N 0 0 461.135 4.553 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012507842 525303475 /nfs/dbraw/zinc/30/34/75/525303475.db2.gz LSIBCBKWDBRYCP-UHFFFAOYSA-N 0 0 481.559 4.949 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000013839006 525428206 /nfs/dbraw/zinc/42/82/06/525428206.db2.gz PDNBSQMPNIOSDX-DHIUTWEWSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([N+](=O)[O-])c(NC(=O)c2cnn3c2nc(-c2ccc(C)cc2)cc3C(F)F)c1 ZINC000008454754 525451635 /nfs/dbraw/zinc/45/16/35/525451635.db2.gz COVLLUYNVHVQII-UHFFFAOYSA-N 0 0 453.405 4.811 50 5 JJBARN Cc1cc([N+](=O)[O-])c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000018279956 525556179 /nfs/dbraw/zinc/55/61/79/525556179.db2.gz LDOVURRBGUVODD-SIQOOTDXSA-N 0 0 452.510 4.956 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000006194299 525568849 /nfs/dbraw/zinc/56/88/49/525568849.db2.gz RBNGWAQOTKTKEF-UHFFFAOYSA-N 0 0 490.501 4.790 50 5 JJBARN Cc1c(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3cccc([N+](=O)[O-])c3C)CC(C)(C)C2)cccc1[N+](=O)[O-] ZINC000008443693 525626120 /nfs/dbraw/zinc/62/61/20/525626120.db2.gz QJVRZRDCBHZSRU-WXTAPIANSA-N 0 0 496.564 4.865 50 5 JJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5ccc([N+](=O)[O-])cc5Cl)o4)c(=O)n3c2cc1C ZINC000002917073 525679340 /nfs/dbraw/zinc/67/93/40/525679340.db2.gz MVILNFMYJBEICJ-JMIUGGIZSA-N 0 0 451.891 4.895 50 5 JJBARN Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016347580 525825674 /nfs/dbraw/zinc/82/56/74/525825674.db2.gz FGELEIISMLAHSO-UHFFFAOYSA-N 0 0 457.490 4.535 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000020519129 526239560 /nfs/dbraw/zinc/23/95/60/526239560.db2.gz QPGZIVYPMJDZHQ-AALWMKDKSA-N 0 0 485.565 4.722 50 5 JJBARN O=C(CCSc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000014827095 526541770 /nfs/dbraw/zinc/54/17/70/526541770.db2.gz KREBSILEMRDEQN-UHFFFAOYSA-N 0 0 483.980 4.658 50 5 JJBARN O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000004125322 526678186 /nfs/dbraw/zinc/67/81/86/526678186.db2.gz SNHSMRVYQBXDLI-UHFFFAOYSA-N 0 0 463.365 4.854 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000020131543 526779221 /nfs/dbraw/zinc/77/92/21/526779221.db2.gz IRCIIMCPKXAREI-KIHHCIJBSA-N 0 0 499.910 4.647 50 5 JJBARN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1 ZINC000019911129 526863200 /nfs/dbraw/zinc/86/32/00/526863200.db2.gz DFFPCLXLSPHOFZ-NRFANRHFSA-N 0 0 459.458 4.519 50 5 JJBARN O=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(I)cc1 ZINC000001174936 527134129 /nfs/dbraw/zinc/13/41/29/527134129.db2.gz GFJCJTRUNZPXSI-LJQANCHMSA-N 0 0 471.254 4.971 50 5 JJBARN O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000016426766 527134804 /nfs/dbraw/zinc/13/48/04/527134804.db2.gz MVWFCXQMPJESID-UHFFFAOYSA-N 0 0 462.897 4.835 50 5 JJBARN O=C(Nc1ccc(N2CCOCC2)c(C(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016320023 527228928 /nfs/dbraw/zinc/22/89/28/527228928.db2.gz HFWBYYHVIFZBLU-UHFFFAOYSA-N 0 0 465.893 4.568 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008647776 527328369 /nfs/dbraw/zinc/32/83/69/527328369.db2.gz FAYNHZQWDXUAFW-UHFFFAOYSA-N 0 0 464.322 4.867 50 5 JJBARN O=C(N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2 ZINC000016399348 527442207 /nfs/dbraw/zinc/44/22/07/527442207.db2.gz LQENFZYMWDAZCT-UHFFFAOYSA-N 0 0 484.616 4.979 50 5 JJBARN O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383974 527461019 /nfs/dbraw/zinc/46/10/19/527461019.db2.gz DKFPKZRVBBFJQR-UHFFFAOYSA-N 0 0 488.013 4.966 50 5 JJBARN O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809536 527530017 /nfs/dbraw/zinc/53/00/17/527530017.db2.gz AUKWZTGDYDNPEU-UHFFFAOYSA-N 0 0 489.294 4.783 50 5 JJBARN O=C(NCCCCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006142566 527640424 /nfs/dbraw/zinc/64/04/24/527640424.db2.gz AGSUWEQCNUMHIZ-UHFFFAOYSA-N 0 0 483.308 4.530 50 5 JJBARN CCc1nc(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317583 536127436 /nfs/dbraw/zinc/12/74/36/536127436.db2.gz WRMMSJKWIDVJMP-UHFFFAOYSA-N 0 0 489.551 4.517 50 5 JJBARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000678492 553751753 /nfs/dbraw/zinc/75/17/53/553751753.db2.gz PBJSZSZIRDKLSR-FQEVSTJZSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(Nc1cccc(Br)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000000680103 553753259 /nfs/dbraw/zinc/75/32/59/553753259.db2.gz WIECRIUABPUHDO-UHFFFAOYSA-N 0 0 480.116 4.617 50 5 JJBARN Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O ZINC000000796484 553782314 /nfs/dbraw/zinc/78/23/14/553782314.db2.gz QTEHHIRDOYUQEQ-UHFFFAOYSA-N 0 0 483.528 4.751 50 5 JJBARN O=C(Nc1ccc(Cl)cc1Cl)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000820401 553786082 /nfs/dbraw/zinc/78/60/82/553786082.db2.gz MAPSYSJNVIOXRZ-HXUWFJFHSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(Nc1cccc(Cl)c1Cl)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000820405 553786152 /nfs/dbraw/zinc/78/61/52/553786152.db2.gz BRVSVBVLYXYFOL-LJQANCHMSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830417 553790230 /nfs/dbraw/zinc/79/02/30/553790230.db2.gz YHODGXXPKVISEY-UHFFFAOYSA-N 0 0 475.198 4.853 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C)C[C@H](C(C)(C)C)CC2 ZINC000000845101 553795321 /nfs/dbraw/zinc/79/53/21/553795321.db2.gz YZLNDKDVMKQKLR-GFCCVEGCSA-N 0 0 482.990 4.781 50 5 JJBARN COc1cc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000848714 553797745 /nfs/dbraw/zinc/79/77/45/553797745.db2.gz LVBIMBSHXLONLF-UHFFFAOYSA-N 0 0 471.395 4.893 50 5 JJBARN Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000001173673 553923688 /nfs/dbraw/zinc/92/36/88/553923688.db2.gz PEAIMOVOBWNRNG-UHFFFAOYSA-N 0 0 452.850 4.849 50 5 JJBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cccc1[N+](=O)[O-] ZINC000001181270 553929039 /nfs/dbraw/zinc/92/90/39/553929039.db2.gz LHRIKKRVSQANBE-UHFFFAOYSA-N 0 0 450.451 4.977 50 5 JJBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(Cl)c1)CCCC3 ZINC000001864412 553998579 /nfs/dbraw/zinc/99/85/79/553998579.db2.gz KTGZZEPSDRJUOX-UHFFFAOYSA-N 0 0 467.934 4.703 50 5 JJBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002093355 554036966 /nfs/dbraw/zinc/03/69/66/554036966.db2.gz RXJCBCVXFFUMIL-QHCPKHFHSA-N 0 0 475.497 4.955 50 5 biogenic JJBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000002101503 554042622 /nfs/dbraw/zinc/04/26/22/554042622.db2.gz KDYMQJZINYAVBW-UHFFFAOYSA-N 0 0 455.448 4.887 50 5 JJBARN Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1 ZINC000002211899 554095664 /nfs/dbraw/zinc/09/56/64/554095664.db2.gz ZPFSUOFGZCPNTD-UHFFFAOYSA-N 0 0 493.932 4.859 50 5 JJBARN COc1ccccc1Cn1cnc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002227170 554103784 /nfs/dbraw/zinc/10/37/84/554103784.db2.gz HZPBFMNILLVGAK-UHFFFAOYSA-N 0 0 461.525 4.594 50 5 JJBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000002228791 554104335 /nfs/dbraw/zinc/10/43/35/554104335.db2.gz ZHUOLXUONKWVRO-OAQYLSRUSA-N 0 0 453.410 4.901 50 5 JJBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c1=O ZINC000002244983 554110835 /nfs/dbraw/zinc/11/08/35/554110835.db2.gz PHSDBXYOIOANPD-UHFFFAOYSA-N 0 0 451.889 4.503 50 5 JJBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(C)cc2)c3=O)c1 ZINC000002245647 554111098 /nfs/dbraw/zinc/11/10/98/554111098.db2.gz OTQSVKFBJKAICB-UHFFFAOYSA-N 0 0 489.535 4.817 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2ncn1C1CCCC1 ZINC000002249380 554113490 /nfs/dbraw/zinc/11/34/90/554113490.db2.gz KHVCKRSWWWLOQU-UHFFFAOYSA-N 0 0 460.881 4.960 50 5 JJBARN COc1ccc(Cn2c3ncn(Cc4ccc(C)cc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002256338 554119144 /nfs/dbraw/zinc/11/91/44/554119144.db2.gz GOLGMOGLEVKBIY-UHFFFAOYSA-N 0 0 461.525 4.708 50 5 JJBARN CC(=O)n1cc([C@H](C[N+](=O)[O-])S[C@@H](C[N+](=O)[O-])c2cn(C(C)=O)c3ccccc23)c2ccccc21 ZINC000002274807 554128607 /nfs/dbraw/zinc/12/86/07/554128607.db2.gz DRDRLXGKXSYHFT-ZEQRLZLVSA-N 0 0 494.529 4.985 50 5 JJBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C ZINC000002348372 554159864 /nfs/dbraw/zinc/15/98/64/554159864.db2.gz IYJIJPCFRGAHSX-UHFFFAOYSA-N 0 0 454.486 4.985 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1Cc1ccco1 ZINC000002405470 554188342 /nfs/dbraw/zinc/18/83/42/554188342.db2.gz ZFZUMPZQYFTLTB-UHFFFAOYSA-N 0 0 465.513 4.555 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c1=O ZINC000002411556 554192293 /nfs/dbraw/zinc/19/22/93/554192293.db2.gz VAHWEMDMBNLOCV-UHFFFAOYSA-N 0 0 461.953 4.731 50 5 JJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002418086 554196570 /nfs/dbraw/zinc/19/65/70/554196570.db2.gz ADNLWXKSKLBJCR-HXUWFJFHSA-N 0 0 476.514 4.809 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC)cc2)cc1 ZINC000002446106 554213073 /nfs/dbraw/zinc/21/30/73/554213073.db2.gz GYVNOIRPSPQDHH-UHFFFAOYSA-N 0 0 476.514 4.835 50 5 JJBARN CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccccc1)N(C)C ZINC000002626307 554249813 /nfs/dbraw/zinc/24/98/13/554249813.db2.gz CXHNVWCFKNDAOJ-KRWDZBQOSA-N 0 0 474.974 4.572 50 5 JJBARN CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OCC ZINC000002636367 554256978 /nfs/dbraw/zinc/25/69/78/554256978.db2.gz QRXLVBCYZQODQI-AWEZNQCLSA-N 0 0 485.518 4.700 50 5 JJBARN O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002642578 554261242 /nfs/dbraw/zinc/26/12/42/554261242.db2.gz FFITUBXXWKQESW-UHFFFAOYSA-N 0 0 497.483 4.764 50 5 JJBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccc(F)cc1 ZINC000002685941 554283001 /nfs/dbraw/zinc/28/30/01/554283001.db2.gz CGTYTXQWWXYVGZ-OAQYLSRUSA-N 0 0 457.820 4.710 50 5 JJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000002685915 554283045 /nfs/dbraw/zinc/28/30/45/554283045.db2.gz DVYUEMVGWZMACV-QFIPXVFZSA-N 0 0 480.318 4.850 50 5 JJBARN Cc1ccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002720963 554306938 /nfs/dbraw/zinc/30/69/38/554306938.db2.gz BPPKHIIUKXSNQA-UHFFFAOYSA-N 0 0 485.525 4.814 50 5 JJBARN COc1ccc(Cl)cc1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000002764391 554332947 /nfs/dbraw/zinc/33/29/47/554332947.db2.gz QZPMAKPMHXFVBU-UHFFFAOYSA-N 0 0 465.691 4.516 50 5 JJBARN COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc([N+](=O)[O-])c(C)c5)c4)nc3c2c1C ZINC000002799486 554352515 /nfs/dbraw/zinc/35/25/15/554352515.db2.gz IHLBZBNNYXMJJO-UHFFFAOYSA-N 0 0 489.513 4.897 50 5 JJBARN COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc([N+](=O)[O-])cc5)c4)nc3c2c1C ZINC000002805079 554355832 /nfs/dbraw/zinc/35/58/32/554355832.db2.gz BLGFYVCLPPQWLY-UHFFFAOYSA-N 0 0 475.486 4.588 50 5 JJBARN CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(=O)CC)c1ccccc1-2 ZINC000002839473 554371856 /nfs/dbraw/zinc/37/18/56/554371856.db2.gz OFUPLHWHNMSVNM-QFIPXVFZSA-N 0 0 495.517 4.512 50 5 JJBARN O=C(CCSc1ccc([N+](=O)[O-])cc1)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000002845229 554375742 /nfs/dbraw/zinc/37/57/42/554375742.db2.gz IQKROAOOVLCYLO-UHFFFAOYSA-N 0 0 463.726 4.991 50 5 JJBARN CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1CC ZINC000002852950 554380589 /nfs/dbraw/zinc/38/05/89/554380589.db2.gz LDGCWASMLFDAIK-UHFFFAOYSA-N 0 0 485.566 4.532 50 5 JJBARN CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C(=O)OCC)c1C ZINC000002870661 554395354 /nfs/dbraw/zinc/39/53/54/554395354.db2.gz OOBLBMCWZJIKIV-UHFFFAOYSA-N 0 0 472.475 4.830 50 5 JJBARN O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002872169 554396633 /nfs/dbraw/zinc/39/66/33/554396633.db2.gz LIDQSTRUQPFKRS-UHFFFAOYSA-N 0 0 484.497 4.716 50 5 JJBARN O=C(OCc1ccccc1Br)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002881218 554403158 /nfs/dbraw/zinc/40/31/58/554403158.db2.gz BJAPMFHEIJSWKI-UHFFFAOYSA-N 0 0 476.304 4.547 50 5 JJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000003770759 554470201 /nfs/dbraw/zinc/47/02/01/554470201.db2.gz SRWPHWGFIRUEIF-UHFFFAOYSA-N 0 0 478.486 4.547 50 5 JJBARN Cc1c(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cccc1[N+](=O)[O-] ZINC000004090879 554473097 /nfs/dbraw/zinc/47/30/97/554473097.db2.gz ZAPPKWYLYAOBPD-UHFFFAOYSA-N 0 0 467.894 4.887 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000006280869 554525066 /nfs/dbraw/zinc/52/50/66/554525066.db2.gz ODJRKFBYUNKQMP-UHFFFAOYSA-N 0 0 490.501 4.790 50 5 JJBARN COc1cccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)c1 ZINC000008430753 554583829 /nfs/dbraw/zinc/58/38/29/554583829.db2.gz QFGBONKFOGCFSM-UHFFFAOYSA-N 0 0 468.513 4.781 50 5 JJBARN COc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(OC)cc3)c2)cc1 ZINC000008432301 554585674 /nfs/dbraw/zinc/58/56/74/554585674.db2.gz OSEVBXMRTUOFSU-BGPOSVGRSA-N 0 0 473.485 4.916 50 5 JJBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008435355 554587502 /nfs/dbraw/zinc/58/75/02/554587502.db2.gz JYEKSOWFHRHPEW-UHFFFAOYSA-N 0 0 461.305 4.827 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(COc2ccc3ccccc3c2)n1C ZINC000008435631 554587612 /nfs/dbraw/zinc/58/76/12/554587612.db2.gz POOGOAUCLOURMG-INIZCTEOSA-N 0 0 477.546 4.883 50 5 JJBARN Cc1cc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc([N+](=O)[O-])c(C)c3)CC(C)(C)C2)ccc1[N+](=O)[O-] ZINC000008444377 554593960 /nfs/dbraw/zinc/59/39/60/554593960.db2.gz NQBMQEALBCMZJN-FNZWTVRRSA-N 0 0 496.564 4.865 50 5 JJBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008590650 554602544 /nfs/dbraw/zinc/60/25/44/554602544.db2.gz YIXMWOKCGNDJHR-UHFFFAOYSA-N 0 0 474.473 4.501 50 5 JJBARN CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n21)CCCC3 ZINC000008738289 554639837 /nfs/dbraw/zinc/63/98/37/554639837.db2.gz YEQKGEYMKLIHNN-UHFFFAOYSA-N 0 0 471.589 4.823 50 5 JJBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N2CCCCC2)cc1 ZINC000008738818 554640274 /nfs/dbraw/zinc/64/02/74/554640274.db2.gz HGNJNWVFPDTBRL-XLNRJJMWSA-N 0 0 475.501 4.647 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000008743293 554645930 /nfs/dbraw/zinc/64/59/30/554645930.db2.gz VNXNXPWXWMFJCI-UHFFFAOYSA-N 0 0 482.084 4.787 50 5 JJBARN O=C(NC[C@@H]1C[C@@H](c2ccccc2)N(c2ccccc2)O1)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008763316 554663315 /nfs/dbraw/zinc/66/33/15/554663315.db2.gz CSXIPRMXWPTRKN-SVBPBHIXSA-N 0 0 486.572 4.879 50 5 JJBARN COc1ccc(-n2c3ncn(C4CCCCC4)c(=O)c3c3nc4ccccc4nc32)cc1OC ZINC000008835936 554735500 /nfs/dbraw/zinc/73/55/00/554735500.db2.gz LSYXRXHPZJRMHU-UHFFFAOYSA-N 0 0 455.518 4.806 50 5 JJBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000008916814 554811465 /nfs/dbraw/zinc/81/14/65/554811465.db2.gz CSFWLTZNOMTVNM-KRXBUXKQSA-N 0 0 461.349 4.838 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 ZINC000008922911 554819976 /nfs/dbraw/zinc/81/99/76/554819976.db2.gz FKDQHCQSAQCWRG-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008923496 554820614 /nfs/dbraw/zinc/82/06/14/554820614.db2.gz APIUUMDSJOGYQO-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(NC(c1ccccc1)c1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1 ZINC000008935111 554829941 /nfs/dbraw/zinc/82/99/41/554829941.db2.gz DBDBNACEFIBVBF-PTGBLXJZSA-N 0 0 467.481 4.865 50 5 JJBARN O=C(/C=C\c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)N1CCN(c2ccccc2)CC1 ZINC000008971834 554844053 /nfs/dbraw/zinc/84/40/53/554844053.db2.gz IWTUAFQPPDXCMV-KTKRTIGZSA-N 0 0 474.473 4.657 50 5 JJBARN O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008986280 554849242 /nfs/dbraw/zinc/84/92/42/554849242.db2.gz ONHVQFFXBWWNIT-UHFFFAOYSA-N 0 0 451.910 4.790 50 5 JJBARN CCc1ccc2oc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000008993450 554853709 /nfs/dbraw/zinc/85/37/09/554853709.db2.gz JSCDKXLWJZCLOH-UHFFFAOYSA-N 0 0 488.500 4.760 50 5 JJBARN Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009087797 554889699 /nfs/dbraw/zinc/88/96/99/554889699.db2.gz BYWKGOBFMDPYKH-GOSISDBHSA-N 0 0 482.246 4.510 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000009129332 554927335 /nfs/dbraw/zinc/92/73/35/554927335.db2.gz LFXKEWHDWBIWLB-HNNXBMFYSA-N 0 0 463.490 4.605 50 5 JJBARN Cc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2c(c3ccccc3nc2C)C1=O ZINC000009191504 554963976 /nfs/dbraw/zinc/96/39/76/554963976.db2.gz CHCUOKZWMXAUEK-UHFFFAOYSA-N 0 0 481.464 4.917 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009210032 554979309 /nfs/dbraw/zinc/97/93/09/554979309.db2.gz TUNNJXYNEOFWRU-XMMPIXPASA-N 0 0 486.480 4.506 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2O)c(C)c1 ZINC000009235122 555009156 /nfs/dbraw/zinc/00/91/56/555009156.db2.gz IGPMHEIJISABPC-UHFFFAOYSA-N 0 0 475.530 4.896 50 5 JJBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1 ZINC000009261823 555036627 /nfs/dbraw/zinc/03/66/27/555036627.db2.gz BECLWPBNBSNLAD-UHFFFAOYSA-N 0 0 483.274 4.649 50 5 JJBARN CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3nc2N1 ZINC000009288220 555061877 /nfs/dbraw/zinc/06/18/77/555061877.db2.gz QLNQEFYNVAPPKE-AREMUKBSSA-N 0 0 494.555 4.582 50 5 JJBARN CCc1cc2c(nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)c2=O)s1 ZINC000009309938 555085585 /nfs/dbraw/zinc/08/55/85/555085585.db2.gz ZQEVOWPHVFRDON-UHFFFAOYSA-N 0 0 466.544 4.649 50 5 JJBARN Cc1cc2nc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3O)oc2c(C)c1 ZINC000009344534 555109879 /nfs/dbraw/zinc/10/98/79/555109879.db2.gz XITPYXFUYUYHOV-UHFFFAOYSA-N 0 0 488.500 4.814 50 5 JJBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1Br ZINC000009358000 555122544 /nfs/dbraw/zinc/12/25/44/555122544.db2.gz HSXWKGSYOKVLQO-UHFFFAOYSA-N 0 0 493.364 4.616 50 5 JJBARN CCOc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009427465 555192633 /nfs/dbraw/zinc/19/26/33/555192633.db2.gz BZHYNGXKBLAPTF-UHFFFAOYSA-N 0 0 457.486 4.990 50 5 JJBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCCNC(=O)OCc4ccccc4)cc3oc12 ZINC000009430356 555197705 /nfs/dbraw/zinc/19/77/05/555197705.db2.gz MGQLNJAHUFUQIG-UHFFFAOYSA-N 0 0 461.470 4.572 50 5 JJBARN COc1ccc2c3ccc(OC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3oc(=O)c2c1 ZINC000009450019 555222763 /nfs/dbraw/zinc/22/27/63/555222763.db2.gz WLVNYCMBXNHACI-UHFFFAOYSA-N 0 0 467.518 4.816 50 5 JJBARN CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000009456787 555226255 /nfs/dbraw/zinc/22/62/55/555226255.db2.gz NBENICRVKZFFOO-QHCPKHFHSA-N 0 0 479.554 4.697 50 5 JJBARN Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)n1C1CC1 ZINC000009466255 555242039 /nfs/dbraw/zinc/24/20/39/555242039.db2.gz XWZYBXMNHWBEDQ-AWEZNQCLSA-N 0 0 454.508 4.656 50 5 JJBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NCCCOC ZINC000009473216 555255818 /nfs/dbraw/zinc/25/58/18/555255818.db2.gz WVWVXELEVYILJV-LJQANCHMSA-N 0 0 487.423 4.822 50 5 JJBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009489276 555263923 /nfs/dbraw/zinc/26/39/23/555263923.db2.gz PNXSAEIWSQAUSD-ZOVQAKDCSA-N 0 0 454.482 4.564 50 5 JJBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccc(F)cc1 ZINC000009495350 555279936 /nfs/dbraw/zinc/27/99/36/555279936.db2.gz JUKDCPTZLWHCQH-NRFANRHFSA-N 0 0 457.820 4.710 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-] ZINC000009499197 555283822 /nfs/dbraw/zinc/28/38/22/555283822.db2.gz XMIBGFGEQDRKNZ-UHFFFAOYSA-N 0 0 474.474 4.529 50 5 JJBARN Cc1c(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc3c(c2)OCCO3)cccc1[N+](=O)[O-] ZINC000009518517 555313627 /nfs/dbraw/zinc/31/36/27/555313627.db2.gz BVDLUBBNVYPYAK-UHFFFAOYSA-N 0 0 473.441 4.925 50 5 JJBARN CCOc1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(C)cc1[N+](=O)[O-] ZINC000009539840 555331868 /nfs/dbraw/zinc/33/18/68/555331868.db2.gz JASVXTKKXSZLOU-UHFFFAOYSA-N 0 0 490.541 4.732 50 5 JJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000013138720 555335969 /nfs/dbraw/zinc/33/59/69/555335969.db2.gz CODJIIBBKSCDMC-UHFFFAOYSA-N 0 0 463.471 4.733 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])n2CC(C)C)cc1 ZINC000009634958 555341055 /nfs/dbraw/zinc/34/10/55/555341055.db2.gz INCQMCZAOFUUBB-UHFFFAOYSA-N 0 0 475.958 4.902 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009638146 555346392 /nfs/dbraw/zinc/34/63/92/555346392.db2.gz XCMWQNRBZCYPRA-OAQYLSRUSA-N 0 0 488.529 4.851 50 5 JJBARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000013152871 555359159 /nfs/dbraw/zinc/35/91/59/555359159.db2.gz BFDAXHTWZJDNSU-UHFFFAOYSA-N 0 0 454.914 4.902 50 5 JJBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 ZINC000009562133 555361857 /nfs/dbraw/zinc/36/18/57/555361857.db2.gz AGPVXNBYLVRICA-HSZRJFAPSA-N 0 0 495.285 4.761 50 5 JJBARN Cc1cc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)ccc1[N+](=O)[O-] ZINC000009669101 555383022 /nfs/dbraw/zinc/38/30/22/555383022.db2.gz JGLCPQMGSCTWPH-VGOFMYFVSA-N 0 0 470.529 4.518 50 5 JJBARN CC(C)Cn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009579876 555384217 /nfs/dbraw/zinc/38/42/17/555384217.db2.gz DQAJYSMSNMIKMZ-ZDUSSCGKSA-N 0 0 460.943 4.733 50 5 JJBARN CN(C)C(=O)[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccccc1 ZINC000009671266 555390182 /nfs/dbraw/zinc/39/01/82/555390182.db2.gz TWDHJNIWZNEVRT-OAQYLSRUSA-N 0 0 459.531 4.764 50 5 JJBARN O=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009592424 555407100 /nfs/dbraw/zinc/40/71/00/555407100.db2.gz OFOYANUKCPVIOL-UHFFFAOYSA-N 0 0 460.364 4.782 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000009699898 555426706 /nfs/dbraw/zinc/42/67/06/555426706.db2.gz FSJLNSWZBQNBIW-FQEVSTJZSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc([N+](=O)[O-])cc1Cl ZINC000009738845 555470391 /nfs/dbraw/zinc/47/03/91/555470391.db2.gz QIECUPXUBXWDJT-UHFFFAOYSA-N 0 0 477.951 4.704 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000013564561 555499435 /nfs/dbraw/zinc/49/94/35/555499435.db2.gz YIGHDGQXVNRDNI-KIHHCIJBSA-N 0 0 499.910 4.647 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013576480 555515528 /nfs/dbraw/zinc/51/55/28/555515528.db2.gz LHXBEALTCFEOFJ-RZTXVSJASA-N 0 0 461.905 4.624 50 5 JJBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013591100 555525396 /nfs/dbraw/zinc/52/53/96/555525396.db2.gz WEAJHBGFRHFSRH-FQEVSTJZSA-N 0 0 475.497 4.961 50 5 JJBARN CCc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 ZINC000009982871 555582550 /nfs/dbraw/zinc/58/25/50/555582550.db2.gz GUVSZJXKQDHTSG-GFCCVEGCSA-N 0 0 459.553 4.880 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013815626 555629255 /nfs/dbraw/zinc/62/92/55/555629255.db2.gz CIEPJQVBYARERO-IPVQETTRSA-N 0 0 485.565 4.722 50 5 JJBARN COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000010187668 555643868 /nfs/dbraw/zinc/64/38/68/555643868.db2.gz QWYFUDKZMSAZCY-UHFFFAOYSA-N 0 0 456.505 4.525 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(Cl)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133626 555657899 /nfs/dbraw/zinc/65/78/99/555657899.db2.gz VEZPJXCRXISNIH-IBGZPJMESA-N 0 0 485.953 4.984 50 5 JJBARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000014152447 555708195 /nfs/dbraw/zinc/70/81/95/555708195.db2.gz WNKUQWDTLGAHNH-UHFFFAOYSA-N 0 0 464.425 4.810 50 5 JJBARN COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c2ccccc12 ZINC000010903085 555746026 /nfs/dbraw/zinc/74/60/26/555746026.db2.gz KNFQHSOWEOMMEB-UHFFFAOYSA-N 0 0 495.963 4.921 50 5 JJBARN Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000011614356 555790998 /nfs/dbraw/zinc/79/09/98/555790998.db2.gz ZWOXZKGDNMIASH-IBGZPJMESA-N 0 0 451.822 4.709 50 5 JJBARN CCOC(=O)C1=C(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)Nc2ccccc2N=C1CC ZINC000014359792 555798761 /nfs/dbraw/zinc/79/87/61/555798761.db2.gz XOVXIFJBRVOHNN-UHFFFAOYSA-N 0 0 491.548 4.698 50 5 JJBARN CCc1ccc(-n2nc(C)c(=O)c(-c3ccc(OC)cc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000011692021 555801042 /nfs/dbraw/zinc/80/10/42/555801042.db2.gz KYPKEUJZIVRJTH-UHFFFAOYSA-N 0 0 484.512 4.939 50 5 JJBARN CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)c(F)c1 ZINC000020572842 555824594 /nfs/dbraw/zinc/82/45/94/555824594.db2.gz PPSXUJHLEZNINP-UHFFFAOYSA-N 0 0 482.556 4.525 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2ncc(C(=O)Nc3ccccc3)c2N1 ZINC000020574948 555829761 /nfs/dbraw/zinc/82/97/61/555829761.db2.gz WCVGTEHEQLVKPI-DEOSSOPVSA-N 0 0 494.511 4.971 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000011867485 555844601 /nfs/dbraw/zinc/84/46/01/555844601.db2.gz ZBPKEKDZDFJPGD-QHCPKHFHSA-N 0 0 487.508 4.970 50 5 JJBARN O=C(Nc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000022135394 555880782 /nfs/dbraw/zinc/88/07/82/555880782.db2.gz XZEQIZPZHZZBSU-DEDYPNTBSA-N 0 0 466.291 4.767 50 5 JJBARN CCOC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)c1 ZINC000022184645 555882509 /nfs/dbraw/zinc/88/25/09/555882509.db2.gz FHOSABJBTOOYSW-HYARGMPZSA-N 0 0 493.903 4.835 50 5 JJBARN O=c1c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n1-c1ccc(OC(F)(F)F)cc1)CCS2 ZINC000012140605 555918438 /nfs/dbraw/zinc/91/84/38/555918438.db2.gz SMLPVRKTSXZSSK-UHFFFAOYSA-N 0 0 481.477 4.980 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1CCc2ccccc21 ZINC000012311405 555949659 /nfs/dbraw/zinc/94/96/59/555949659.db2.gz QEFVYAWAZRJVFL-UHFFFAOYSA-N 0 0 460.515 4.624 50 5 JJBARN CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000012344337 555955897 /nfs/dbraw/zinc/95/58/97/555955897.db2.gz XOESVFABMPZRSJ-RQZCQDPDSA-N 0 0 477.292 4.519 50 5 JJBARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012380540 555969028 /nfs/dbraw/zinc/96/90/28/555969028.db2.gz LULPGXARXIPYLL-MRVPVSSYSA-N 0 0 493.166 4.945 50 5 JJBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 ZINC000015769197 555988050 /nfs/dbraw/zinc/98/80/50/555988050.db2.gz UKJWEQCKBDYNBP-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1n[nH]c2ccccc21)c1ccccc1 ZINC000012532387 556002689 /nfs/dbraw/zinc/00/26/89/556002689.db2.gz MEJPXJGKWDIGPJ-FQEVSTJZSA-N 0 0 495.289 4.770 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)n1Cc1cccs1 ZINC000012538009 556011244 /nfs/dbraw/zinc/01/12/44/556011244.db2.gz VNQOMCKZRUNAAK-UHFFFAOYSA-N 0 0 467.547 4.763 50 5 JJBARN O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 ZINC000012538027 556011434 /nfs/dbraw/zinc/01/14/34/556011434.db2.gz UAAUWLFPYCPICB-UHFFFAOYSA-N 0 0 470.478 4.542 50 5 JJBARN Cc1ccc(-c2noc(-c3ccc(N4CCN(Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000015833779 556018691 /nfs/dbraw/zinc/01/86/91/556018691.db2.gz BBLVXJCTMUDBDX-UHFFFAOYSA-N 0 0 455.518 4.942 50 5 JJBARN Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCC(Cc4ccccc4)CC3)c([O-])n2n1 ZINC000023157594 556025807 /nfs/dbraw/zinc/02/58/07/556025807.db2.gz VRBZLRBNMFATBI-OAQYLSRUSA-N 0 0 463.563 4.757 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1 ZINC000012550930 556032362 /nfs/dbraw/zinc/03/23/62/556032362.db2.gz LHZLFTNPRAFMKL-QFIPXVFZSA-N 0 0 470.464 4.920 50 5 JJBARN COc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1OC ZINC000012561551 556054800 /nfs/dbraw/zinc/05/48/00/556054800.db2.gz QWZKURLSAKFAOH-UHFFFAOYSA-N 0 0 479.514 4.935 50 5 JJBARN COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c(C)cc1[N+](=O)[O-] ZINC000012588675 556085357 /nfs/dbraw/zinc/08/53/57/556085357.db2.gz HAIIXGIGETTXOK-UHFFFAOYSA-N 0 0 490.541 4.650 50 5 JJBARN O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000012590644 556086553 /nfs/dbraw/zinc/08/65/53/556086553.db2.gz XTWPGJKZWXANHU-UHFFFAOYSA-N 0 0 478.559 4.907 50 5 JJBARN CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)n2)cc1 ZINC000015991602 556102529 /nfs/dbraw/zinc/10/25/29/556102529.db2.gz RMAWKXVQGGOBMU-UHFFFAOYSA-N 0 0 465.535 4.919 50 5 JJBARN Cc1sc2nc3c4ccccc4c(NC[C@@H](c4cccs4)N4CCOCC4)nn3c(=O)c2c1C ZINC000023983736 556111806 /nfs/dbraw/zinc/11/18/06/556111806.db2.gz LRJSHVKZKZHJTL-IBGZPJMESA-N 0 0 491.642 4.621 50 5 JJBARN COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000012844572 556117509 /nfs/dbraw/zinc/11/75/09/556117509.db2.gz NZWWYCNWSVSKRK-UHFFFAOYSA-N 0 0 470.454 4.872 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000016042299 556121916 /nfs/dbraw/zinc/12/19/16/556121916.db2.gz IVWKIEICWULUGC-LJQANCHMSA-N 0 0 487.574 4.815 50 5 JJBARN O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016447491 556139480 /nfs/dbraw/zinc/13/94/80/556139480.db2.gz LIBVIETZNHLNSW-UHFFFAOYSA-N 0 0 467.576 4.835 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2[N+](=O)[O-])n1 ZINC000024830158 556157818 /nfs/dbraw/zinc/15/78/18/556157818.db2.gz NHZABICBTRXVND-UHFFFAOYSA-N 0 0 486.594 4.998 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)CC2 ZINC000012976143 556168736 /nfs/dbraw/zinc/16/87/36/556168736.db2.gz JZQIIDMKYPJYRT-VWLOTQADSA-N 0 0 481.936 4.852 50 5 JJBARN CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1 ZINC000016890378 556171217 /nfs/dbraw/zinc/17/12/17/556171217.db2.gz IKHLAPHXWUVOTC-UHFFFAOYSA-N 0 0 468.516 4.683 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)CC2 ZINC000012985394 556178928 /nfs/dbraw/zinc/17/89/28/556178928.db2.gz UZBWDMBHFLFOQF-AREMUKBSSA-N 0 0 461.518 4.507 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)CC2 ZINC000012987332 556181486 /nfs/dbraw/zinc/18/14/86/556181486.db2.gz WVHYGBSYDZHZOD-QHCPKHFHSA-N 0 0 487.965 4.913 50 5 JJBARN COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3S2)cc1 ZINC000016953590 556184564 /nfs/dbraw/zinc/18/45/64/556184564.db2.gz SFMYEDMWZVKPES-JOCHJYFZSA-N 0 0 463.515 4.812 50 5 JJBARN Cc1cc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1nccs1 ZINC000013017581 556209649 /nfs/dbraw/zinc/20/96/49/556209649.db2.gz GYROREHKNCDHSJ-LBPRGKRZSA-N 0 0 496.467 4.704 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1Cc1ccco1 ZINC000025393413 556212615 /nfs/dbraw/zinc/21/26/15/556212615.db2.gz OMGVMMBGAAMSGJ-KRWDZBQOSA-N 0 0 479.533 4.930 50 5 JJBARN Cc1cccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1[N+](=O)[O-] ZINC000013056544 556251267 /nfs/dbraw/zinc/25/12/67/556251267.db2.gz MLCVTCXKFPJGDQ-UHFFFAOYSA-N 0 0 456.458 4.551 50 5 JJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000013058745 556254166 /nfs/dbraw/zinc/25/41/66/556254166.db2.gz SMBVYXDZWVBPOV-FUCXHRTASA-N 0 0 451.566 4.507 50 5 JJBARN O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013059175 556254794 /nfs/dbraw/zinc/25/47/94/556254794.db2.gz AGZHNRRGIGJIRB-UHFFFAOYSA-N 0 0 472.590 4.764 50 5 JJBARN O=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521666 556284829 /nfs/dbraw/zinc/28/48/29/556284829.db2.gz NCHIGXRSNAKBEQ-XSFVSMFZSA-N 0 0 466.291 4.767 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Br ZINC000027521943 556285330 /nfs/dbraw/zinc/28/53/30/556285330.db2.gz NDTZGLATEJKDNF-ZHZULCJRSA-N 0 0 496.317 4.776 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)cc1Cl ZINC000027522077 556285717 /nfs/dbraw/zinc/28/57/17/556285717.db2.gz AUUJFBHGRKKHLS-NDENLUEZSA-N 0 0 469.856 4.806 50 5 JJBARN CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027528350 556290314 /nfs/dbraw/zinc/29/03/14/556290314.db2.gz QGWUUTWUCLRAGH-GOSISDBHSA-N 0 0 454.460 4.598 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000013108393 556305451 /nfs/dbraw/zinc/30/54/51/556305451.db2.gz YXVTZHKXEPGLQP-UHFFFAOYSA-N 0 0 487.390 4.889 50 5 JJBARN O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000018210725 556311270 /nfs/dbraw/zinc/31/12/70/556311270.db2.gz PDPTXUPALMOZPR-UHFFFAOYSA-N 0 0 463.471 4.734 50 5 JJBARN O=C(O[C@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000013131991 556358521 /nfs/dbraw/zinc/35/85/21/556358521.db2.gz VCWXXEPCEKXWRM-SANMLTNESA-N 0 0 485.496 4.694 50 5 JJBARN CCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000019800035 556376766 /nfs/dbraw/zinc/37/67/66/556376766.db2.gz MKYASRNQBRZPFV-CYBMUJFWSA-N 0 0 476.213 4.927 50 5 JJBARN CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000019800034 556376783 /nfs/dbraw/zinc/37/67/83/556376783.db2.gz MKYASRNQBRZPFV-ZDUSSCGKSA-N 0 0 476.213 4.927 50 5 JJBARN CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000032860115 556514344 /nfs/dbraw/zinc/51/43/44/556514344.db2.gz RPBAYEQRXACRFU-QFIPXVFZSA-N 0 0 451.910 4.847 50 5 JJBARN CCOC(=O)c1cc(C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)cc([N+](=O)[O-])c1 ZINC000032925821 556542863 /nfs/dbraw/zinc/54/28/63/556542863.db2.gz ZIARCZBDNGBCBC-UHFFFAOYSA-N 0 0 462.462 4.976 50 5 JJBARN O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000055202078 569591262 /nfs/dbraw/zinc/59/12/62/569591262.db2.gz RHLBZXMMPSGVBP-UHFFFAOYSA-N 0 0 450.926 4.823 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cnn2c1nc(-c1ccc(C)cc1)cc2C(F)F ZINC000008454737 569591414 /nfs/dbraw/zinc/59/14/14/569591414.db2.gz YQXBUEPMXISBRB-UHFFFAOYSA-N 0 0 453.405 4.811 50 5 JJBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4scnc4C)CCC[C@H]3[C@@H]2c2scnc2C)n1 ZINC000008455392 569591570 /nfs/dbraw/zinc/59/15/70/569591570.db2.gz YFKAGNWIGBBXNK-UYYZKZEMSA-N 0 0 497.606 4.778 50 5 JJBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000055526925 569592130 /nfs/dbraw/zinc/59/21/30/569592130.db2.gz YKGNWHKNDIJPHI-UHFFFAOYSA-N 0 0 450.926 4.823 50 5 JJBARN Cc1ccc(Cl)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1Cl ZINC000062388968 569610765 /nfs/dbraw/zinc/61/07/65/569610765.db2.gz IWRATJWVZUBHAB-UHFFFAOYSA-N 0 0 474.348 4.519 50 5 JJBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1cccc(Cl)c1 ZINC000062587496 569612090 /nfs/dbraw/zinc/61/20/90/569612090.db2.gz LQBJSMSOHRDWEG-UHFFFAOYSA-N 0 0 473.945 4.689 50 5 JJBARN COc1ccc(CN2CCCN(c3cccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)c3)C2=O)cc1 ZINC000034735464 569654020 /nfs/dbraw/zinc/65/40/20/569654020.db2.gz OVCJMHXJXHWKKP-UHFFFAOYSA-N 0 0 474.517 4.996 50 5 JJBARN CC(C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034781129 569659173 /nfs/dbraw/zinc/65/91/73/569659173.db2.gz CRGTZZVBBXEQKM-UHFFFAOYSA-N 0 0 469.538 4.875 50 5 JJBARN CC(C)(C)c1cc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2n1 ZINC000034833261 569664560 /nfs/dbraw/zinc/66/45/60/569664560.db2.gz ZXFFULHCASIVRV-UHFFFAOYSA-N 0 0 484.560 4.564 50 5 JJBARN O=C(c1cc(-c2ccc(F)cc2)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035725555 569708757 /nfs/dbraw/zinc/70/87/57/569708757.db2.gz CYHCLAWDJZLKGO-UHFFFAOYSA-N 0 0 489.482 4.688 50 5 JJBARN CC(C)N1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035730733 569709254 /nfs/dbraw/zinc/70/92/54/569709254.db2.gz JXIGIICYRJHUHF-SANMLTNESA-N 0 0 499.571 4.532 50 5 JJBARN CC[C@@H](C)N(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035745335 569709551 /nfs/dbraw/zinc/70/95/51/569709551.db2.gz YZYSFSMJWCJHFM-QGZVFWFLSA-N 0 0 462.978 4.512 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000035851681 569716594 /nfs/dbraw/zinc/71/65/94/569716594.db2.gz KMUSJELYDWZHEY-KWNHSTDBSA-N 0 0 489.528 4.553 50 5 JJBARN Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c1 ZINC000089623992 569719161 /nfs/dbraw/zinc/71/91/61/569719161.db2.gz OAMTVSJRRNJUCQ-UHFFFAOYSA-N 0 0 474.922 4.909 50 5 JJBARN O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000035894615 569723035 /nfs/dbraw/zinc/72/30/35/569723035.db2.gz QOYXCUHOBUCPRI-RDPSFJRHSA-N 0 0 497.020 4.536 50 5 JJBARN COc1cc2c(=O)n(-c3ccc(C)cc3)c(SCc3ccc([N+](=O)[O-])cc3)nc2c(OC)c1OC ZINC000035924829 569728309 /nfs/dbraw/zinc/72/83/09/569728309.db2.gz FOEFRPDPZHPSTA-UHFFFAOYSA-N 0 0 493.541 4.920 50 5 JJBARN CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035925806 569729069 /nfs/dbraw/zinc/72/90/69/569729069.db2.gz FYYSWDVKTRRYOZ-IBGZPJMESA-N 0 0 499.575 4.590 50 5 JJBARN COc1ccc(Cn2cc([C@@H](CC(=O)N3CCOCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096277729 569739927 /nfs/dbraw/zinc/73/99/27/569739927.db2.gz ILFTVPLOSCUUME-SANMLTNESA-N 0 0 499.567 4.987 50 5 JJBARN O=C(/C=C\c1cc([N+](=O)[O-])cc2c1OCOC2)Nc1ccc(N2CCCCC2)c2ccncc12 ZINC000096936951 569743841 /nfs/dbraw/zinc/74/38/41/569743841.db2.gz WSVCQFIMPDJYDC-DAXSKMNVSA-N 0 0 460.490 4.652 50 5 JJBARN CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000036311784 569759689 /nfs/dbraw/zinc/75/96/89/569759689.db2.gz FFOBLUURTBFFNO-RUZDIDTESA-N 0 0 478.593 4.674 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1 ZINC000100840865 569772056 /nfs/dbraw/zinc/77/20/56/569772056.db2.gz LORZOHOGGFVLCX-NOZRDPDXSA-N 0 0 462.465 4.531 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(Cc3ccccc3)nc3cc(Cl)ccc32)CC1 ZINC000037382841 569785194 /nfs/dbraw/zinc/78/51/94/569785194.db2.gz SMGUFGCATKJWLM-UHFFFAOYSA-N 0 0 487.947 4.745 50 5 JJBARN CC(C)Oc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037385196 569786129 /nfs/dbraw/zinc/78/61/29/569786129.db2.gz JRWZFALONOUTGZ-UHFFFAOYSA-N 0 0 487.472 4.611 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000101211812 569787208 /nfs/dbraw/zinc/78/72/08/569787208.db2.gz AEPISOCKPUUWHQ-OALUTQOASA-N 0 0 496.951 4.562 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000037399178 569787586 /nfs/dbraw/zinc/78/75/86/569787586.db2.gz PLTLBEDUTNOPQU-UHFFFAOYSA-N 0 0 473.577 4.646 50 5 JJBARN COc1ccc(CCNC(=O)Cc2ccc(NCc3cc([N+](=O)[O-])ccc3Cl)cc2)cc1 ZINC000037555188 569794906 /nfs/dbraw/zinc/79/49/06/569794906.db2.gz VXCOJMKWQNXCPW-UHFFFAOYSA-N 0 0 453.926 4.770 50 5 JJBARN Cc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1-c1ccccc1[N+](=O)[O-])C(=O)N2C(C)C ZINC000101583423 569801586 /nfs/dbraw/zinc/80/15/86/569801586.db2.gz QEYQEWIAOKJKAG-FQEVSTJZSA-N 0 0 468.513 4.684 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000102095884 569809612 /nfs/dbraw/zinc/80/96/12/569809612.db2.gz LTMBKDZKGVYUBA-UHFFFAOYSA-N 0 0 471.813 4.929 50 5 JJBARN NC(=O)c1ccc(SCC(=O)N[C@H](Cc2ccc(Cl)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000040157327 569821436 /nfs/dbraw/zinc/82/14/36/569821436.db2.gz AZCXTYTUSWAQQH-LJQANCHMSA-N 0 0 469.950 4.539 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000105346340 569852871 /nfs/dbraw/zinc/85/28/71/569852871.db2.gz QPGZIVYPMJDZHQ-CHQSNSNVSA-N 0 0 485.565 4.722 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000136060158 569864569 /nfs/dbraw/zinc/86/45/69/569864569.db2.gz PNRAUUFHWKLZIG-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000226975694 570039427 /nfs/dbraw/zinc/03/94/27/570039427.db2.gz ZZGDUMSFNPCPEV-IRFCIJBXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000230003646 570043436 /nfs/dbraw/zinc/04/34/36/570043436.db2.gz RCLIYRAWEGKYHJ-YCAMKHIRSA-N 0 0 499.910 4.647 50 5 JJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1OC ZINC000230078392 570044558 /nfs/dbraw/zinc/04/45/58/570044558.db2.gz 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570075024 /nfs/dbraw/zinc/07/50/24/570075024.db2.gz KMDKBKFJBUMUOR-DTGGKOQTSA-N 0 0 456.498 4.600 50 5 JJBARN O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250247423 570079077 /nfs/dbraw/zinc/07/90/77/570079077.db2.gz NFVPIUHZQRUORL-QTZVNIFKSA-N 0 0 488.931 4.552 50 5 JJBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4scnc4C)CCC[C@@H]3[C@H]2c2scnc2C)n1 ZINC000252638736 570090176 /nfs/dbraw/zinc/09/01/76/570090176.db2.gz YFKAGNWIGBBXNK-ZJAYQXRCSA-N 0 0 497.606 4.778 50 5 JJBARN Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000000652627 193877775 /nfs/dbraw/zinc/87/77/75/193877775.db2.gz SCXLCAUTNPWSHL-UHFFFAOYSA-N 0 0 476.512 4.709 50 5 JJBARN CC(=O)c1ccc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)cc1 ZINC000000845313 193925407 /nfs/dbraw/zinc/92/54/07/193925407.db2.gz JKKGVUVVAMBUIV-UHFFFAOYSA-N 0 0 469.379 4.778 50 5 JJBARN COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000866049 193932877 /nfs/dbraw/zinc/93/28/77/193932877.db2.gz QQDILAOUAITARW-ROUUACIJSA-N 0 0 479.390 4.852 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccccc3)nc2N1 ZINC000000956244 193992364 /nfs/dbraw/zinc/99/23/64/193992364.db2.gz MSGQQFXSRSESQT-JOCHJYFZSA-N 0 0 452.474 4.781 50 5 JJBARN Cc1c(NC(=O)c2ccc(C)c(OCc3ccccc3)c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000001030515 194005789 /nfs/dbraw/zinc/00/57/89/194005789.db2.gz VKOCEZKYIKDUIK-UHFFFAOYSA-N 0 0 472.501 4.532 50 5 JJBARN COc1ccc(-c2cc3ccc(OCC(=O)c4cccc([N+](=O)[O-])c4)cc3oc2=O)cc1OC ZINC000001057488 194011424 /nfs/dbraw/zinc/01/14/24/194011424.db2.gz JKFQMXORVWGXLV-UHFFFAOYSA-N 0 0 461.426 4.647 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000001117508 194030856 /nfs/dbraw/zinc/03/08/56/194030856.db2.gz UMTWOUHGGPPFJJ-UHFFFAOYSA-N 0 0 465.959 4.519 50 5 JJBARN O=C(Nc1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)[C@H]1CC(c2cccc(Br)c2)=NO1 ZINC000001126308 194036407 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MLSDPKNDNHXUAR-UHFFFAOYSA-N 0 0 475.379 4.522 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl ZINC000001196026 194067345 /nfs/dbraw/zinc/06/73/45/194067345.db2.gz FOGCXFKJRMLFDU-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN CCOC(=O)c1cn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2c(F)c(F)c(F)cc2c1=O ZINC000001424430 194118499 /nfs/dbraw/zinc/11/84/99/194118499.db2.gz OYXWTDZZYCORGK-UHFFFAOYSA-N 0 0 475.404 4.616 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000001509581 194126461 /nfs/dbraw/zinc/12/64/61/194126461.db2.gz CLFGGKHNEFCKBC-OAQYLSRUSA-N 0 0 466.291 4.541 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000001509589 194126569 /nfs/dbraw/zinc/12/65/69/194126569.db2.gz HYFKUZSUVAIHNZ-OAQYLSRUSA-N 0 0 466.291 4.541 50 5 JJBARN Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1 ZINC000001446595 194122909 /nfs/dbraw/zinc/12/29/09/194122909.db2.gz ZJFJSWKMJGGKKM-INIZCTEOSA-N 0 0 475.785 4.624 50 5 JJBARN Cc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1 ZINC000001787051 194140179 /nfs/dbraw/zinc/14/01/79/194140179.db2.gz NCGDHPIVTKPVQP-INIZCTEOSA-N 0 0 461.689 4.658 50 5 JJBARN Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001877100 194151965 /nfs/dbraw/zinc/15/19/65/194151965.db2.gz INDWJTOCWWPQIU-UHFFFAOYSA-N 0 0 486.919 4.956 50 5 JJBARN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000001900826 194153925 /nfs/dbraw/zinc/15/39/25/194153925.db2.gz WSAWBPJTBPEGHV-KRWDZBQOSA-N 0 0 468.878 4.518 50 5 JJBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000002709799 194164787 /nfs/dbraw/zinc/16/47/87/194164787.db2.gz HEIOUEFSYSEKEK-UHFFFAOYSA-N 0 0 494.554 4.598 50 5 JJBARN O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002821489 194166082 /nfs/dbraw/zinc/16/60/82/194166082.db2.gz AUNLCDKCAXZHAK-OAQYLSRUSA-N 0 0 466.877 4.728 50 5 JJBARN COc1ccc(CCn2c(=O)c3sccc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000002909246 194168630 /nfs/dbraw/zinc/16/86/30/194168630.db2.gz FBBWQWRLJLJGRQ-UHFFFAOYSA-N 0 0 483.571 4.918 50 5 JJBARN COc1ccc(CCn2c(=O)c3sccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000002909208 194168712 /nfs/dbraw/zinc/16/87/12/194168712.db2.gz SWMALSNMIPZWDE-UHFFFAOYSA-N 0 0 483.571 4.918 50 5 JJBARN O=C(CSc1nc2ccc(Br)cc2c2nc3ccccc3n21)Nc1nccs1 ZINC000002973945 194190001 /nfs/dbraw/zinc/19/00/01/194190001.db2.gz AXQJKRHFZCFUGR-UHFFFAOYSA-N 0 0 470.377 4.986 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)/C=C/c1ccccc1)CC2 ZINC000003006631 194201618 /nfs/dbraw/zinc/20/16/18/194201618.db2.gz DRXYETFERWYGOH-PXRHPAFUSA-N 0 0 474.513 4.830 50 5 JJBARN CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003006723 194201915 /nfs/dbraw/zinc/20/19/15/194201915.db2.gz GTLFBYDLXAUZJC-DEOSSOPVSA-N 0 0 476.529 4.993 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1C)CC2 ZINC000003006380 194201066 /nfs/dbraw/zinc/20/10/66/194201066.db2.gz HSBOHYXQYPQENB-QHCPKHFHSA-N 0 0 462.502 4.739 50 5 JJBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCc1ccco1 ZINC000003020722 194208732 /nfs/dbraw/zinc/20/87/32/194208732.db2.gz GVKSVEQLDLEHKK-UHFFFAOYSA-N 0 0 479.436 4.867 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000003183890 194235472 /nfs/dbraw/zinc/23/54/72/194235472.db2.gz LVPSODJDFAQMNB-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN COc1ccccc1NC(=S)N[C@H](NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003212765 194239787 /nfs/dbraw/zinc/23/97/87/194239787.db2.gz LNALKZXMONTYPK-CQSZACIVSA-N 0 0 481.814 4.883 50 5 JJBARN O=C(O[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)c2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003216846 194240961 /nfs/dbraw/zinc/24/09/61/194240961.db2.gz BVZKTSFALXLDMT-NRFANRHFSA-N 0 0 487.346 4.796 50 5 JJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000003223295 194243217 /nfs/dbraw/zinc/24/32/17/194243217.db2.gz UNDRWVTXLJIALL-UHFFFAOYSA-N 0 0 480.933 4.987 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc3c(ccc4ccccc34)s2)cc1[N+](=O)[O-] ZINC000003273608 194259409 /nfs/dbraw/zinc/25/94/09/194259409.db2.gz KMZOJTRZKNAMEC-UHFFFAOYSA-N 0 0 462.516 4.890 50 5 JJBARN Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000003323334 194281873 /nfs/dbraw/zinc/28/18/73/194281873.db2.gz DQTNUZCPRDDPBD-UHFFFAOYSA-N 0 0 474.542 4.866 50 5 JJBARN Cc1cc(C)c(NC(=O)c2ccc(OS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c(C)c1 ZINC000003324887 194282345 /nfs/dbraw/zinc/28/23/45/194282345.db2.gz LKSOICAVEBDZSI-UHFFFAOYSA-N 0 0 454.504 4.848 50 5 JJBARN Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1C ZINC000003360856 194300451 /nfs/dbraw/zinc/30/04/51/194300451.db2.gz UJUKLHYXDLCPMZ-IBGZPJMESA-N 0 0 493.581 4.590 50 5 JJBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003432929 194322857 /nfs/dbraw/zinc/32/28/57/194322857.db2.gz RSQPCOOVSPPMDD-UHFFFAOYSA-N 0 0 478.288 4.678 50 5 JJBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)Nc1cccc2nsnc21 ZINC000003433396 194323084 /nfs/dbraw/zinc/32/30/84/194323084.db2.gz ICSSGGZJRGVFJD-UHFFFAOYSA-N 0 0 466.500 4.546 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000003465771 194330927 /nfs/dbraw/zinc/33/09/27/194330927.db2.gz ZVMWMNWWNQPKIW-OAHLLOKOSA-N 0 0 479.518 4.623 50 5 JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)n1 ZINC000003519774 194334827 /nfs/dbraw/zinc/33/48/27/194334827.db2.gz MIHYIUQTMOOLKQ-UHFFFAOYSA-N 0 0 489.487 4.643 50 5 JJBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000003770740 194360966 /nfs/dbraw/zinc/36/09/66/194360966.db2.gz KHFIDTCAPGMVCY-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 ZINC000004583677 194392576 /nfs/dbraw/zinc/39/25/76/194392576.db2.gz WNLKBSMEKJOAIP-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000004786741 194398848 /nfs/dbraw/zinc/39/88/48/194398848.db2.gz NZDZHDZQNBEVCA-QHCPKHFHSA-N 0 0 455.474 4.881 50 5 JJBARN CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878484 194435321 /nfs/dbraw/zinc/43/53/21/194435321.db2.gz IGLZKIBMTOGTPW-UHFFFAOYSA-N 0 0 466.548 4.728 50 5 JJBARN COc1ccc(C(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] ZINC000009119779 194543954 /nfs/dbraw/zinc/54/39/54/194543954.db2.gz AOOVUEUIEDHJFN-NRFANRHFSA-N 0 0 458.518 4.713 50 5 JJBARN COc1ccc(C(=O)NC[C@@H](c2c[nH]c3ccccc32)c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] ZINC000009119778 194544104 /nfs/dbraw/zinc/54/41/04/194544104.db2.gz AOOVUEUIEDHJFN-OAQYLSRUSA-N 0 0 458.518 4.713 50 5 JJBARN COc1ccc(Nc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc3ccccc32)c(OC)c1 ZINC000009113781 194533538 /nfs/dbraw/zinc/53/35/38/194533538.db2.gz QXJYMRDCSRJLFU-UHFFFAOYSA-N 0 0 486.532 4.625 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000009158331 194575114 /nfs/dbraw/zinc/57/51/14/194575114.db2.gz AAKFPPQJMGPDMD-UHFFFAOYSA-N 0 0 479.471 4.508 50 5 JJBARN C[C@@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009140231 194564657 /nfs/dbraw/zinc/56/46/57/194564657.db2.gz PYRLDMYEALCFBM-CYBMUJFWSA-N 0 0 496.570 4.616 50 5 JJBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccn1)N1c3ccccc3NC(=O)C1=N2 ZINC000009403933 194742624 /nfs/dbraw/zinc/74/26/24/194742624.db2.gz QOGMFFZUNDOEFR-OAQYLSRUSA-N 0 0 451.446 4.725 50 5 JJBARN O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009662287 194858142 /nfs/dbraw/zinc/85/81/42/194858142.db2.gz LYTDRSZOYBGTJG-UHFFFAOYSA-N 0 0 466.475 4.660 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@H](c3nccn3C)c3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009914950 195022810 /nfs/dbraw/zinc/02/28/10/195022810.db2.gz XUHLSIZMWISTJB-DEOSSOPVSA-N 0 0 491.573 4.947 50 5 JJBARN CSc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1[N+](=O)[O-] ZINC000009955406 195036095 /nfs/dbraw/zinc/03/60/95/195036095.db2.gz HQGWXQCCTMHKNM-UHFFFAOYSA-N 0 0 493.607 4.531 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)CCCCC2 ZINC000009968816 195041728 /nfs/dbraw/zinc/04/17/28/195041728.db2.gz GNUYAAZSKHYKCX-UHFFFAOYSA-N 0 0 468.535 4.599 50 5 JJBARN O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012598860 195044186 /nfs/dbraw/zinc/04/41/86/195044186.db2.gz PLXNNYKOBKLOPY-UHFFFAOYSA-N 0 0 495.340 4.642 50 5 JJBARN Cc1nnc(SC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)n1-c1ccc(C)cc1 ZINC000012632652 195064523 /nfs/dbraw/zinc/06/45/23/195064523.db2.gz XRICSNPQENPEMD-MRXNPFEDSA-N 0 0 451.552 4.961 50 5 JJBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012785979 195128049 /nfs/dbraw/zinc/12/80/49/195128049.db2.gz KDJYRHZHJZCEQB-AWEZNQCLSA-N 0 0 474.439 4.818 50 5 JJBARN Cc1ccc(N2C(=O)/C(=C\c3ccc(F)cc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000020662765 195196432 /nfs/dbraw/zinc/19/64/32/195196432.db2.gz IHCUHUHNZCVKBY-JGTYQCAFSA-N 0 0 466.490 4.852 50 5 JJBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(NCCNc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000020739017 195214189 /nfs/dbraw/zinc/21/41/89/195214189.db2.gz STUXHTBYXUWEOG-NHCUHLMSSA-N 0 0 458.518 4.952 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N4CCCC[C@@H]4C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000020897806 195240151 /nfs/dbraw/zinc/24/01/51/195240151.db2.gz ACMQKLQDDAAMTA-AWEZNQCLSA-N 0 0 454.483 4.716 50 5 JJBARN COC(=O)c1cc(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)cc([N+](=O)[O-])c1 ZINC000021174247 195289769 /nfs/dbraw/zinc/28/97/69/195289769.db2.gz VMTOJECWVXXAKW-UHFFFAOYSA-N 0 0 491.500 4.723 50 5 JJBARN Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])[C@@H]2c2cccs2)cc1 ZINC000021469401 195302332 /nfs/dbraw/zinc/30/23/32/195302332.db2.gz BRFCDINLJBJPLH-HOYKHHGWSA-N 0 0 493.541 4.631 50 5 JJBARN C[C@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COCc1ccccc1 ZINC000096277854 130019008 /nfs/dbraw/zinc/01/90/08/130019008.db2.gz XWYIGJVSXRFKIP-HXUWFJFHSA-N 0 0 486.528 4.994 50 5 JJBARN CCCN(CC(=O)Nc1nc(-c2ccccc2)cs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000096290092 130038664 /nfs/dbraw/zinc/03/86/64/130038664.db2.gz CRIVYUZIJZTJQO-UHFFFAOYSA-N 0 0 458.927 4.863 50 5 JJBARN CCc1nc(CC(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317944 130063148 /nfs/dbraw/zinc/06/31/48/130063148.db2.gz UCNPHIICJMMQTG-UHFFFAOYSA-N 0 0 493.633 4.760 50 5 JJBARN O=C(CCCCC(=O)Oc1ccc(Cl)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000002832026 518198221 /nfs/dbraw/zinc/19/82/21/518198221.db2.gz UGUTUOMEZOGAAU-UHFFFAOYSA-N 0 0 457.222 4.881 50 5 JJBARN CC(=O)Oc1c2ccc3c(C)cc(=O)oc3c2ccc1[C@@H](OC(C)=O)c1ccc2c(c1)OCO2 ZINC000012444978 519758553 /nfs/dbraw/zinc/75/85/53/519758553.db2.gz YLFUEKYVAOTFKS-DEOSSOPVSA-N 0 0 460.438 4.561 50 5 JJBARN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000009291167 519914899 /nfs/dbraw/zinc/91/48/99/519914899.db2.gz IUUFCZXHMGPRIH-YRNVUSSQSA-N 0 0 490.969 4.912 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1 ZINC000017243270 520813067 /nfs/dbraw/zinc/81/30/67/520813067.db2.gz RBRIRVBYUKQEGC-QFIPXVFZSA-N 0 0 499.556 4.801 50 5 JJBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1Cl ZINC000004125319 520898503 /nfs/dbraw/zinc/89/85/03/520898503.db2.gz HWJLEROZGCGJEN-UHFFFAOYSA-N 0 0 472.973 4.600 50 5 JJBARN CCCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000002920335 520980438 /nfs/dbraw/zinc/98/04/38/520980438.db2.gz QYOFCPIURQNXCE-IBGZPJMESA-N 0 0 453.480 4.571 50 5 JJBARN CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002409441 521169166 /nfs/dbraw/zinc/16/91/66/521169166.db2.gz WJUPWKCVNUFNRH-QFIPXVFZSA-N 0 0 479.554 4.616 50 5 JJBARN CCCCc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000016346879 521276100 /nfs/dbraw/zinc/27/61/00/521276100.db2.gz KGVHQWIUHLWNIF-UHFFFAOYSA-N 0 0 467.547 4.771 50 5 JJBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C)c([N+](=O)[O-])c5C)nc4c23)C1 ZINC000002799844 521363280 /nfs/dbraw/zinc/36/32/80/521363280.db2.gz WIQQDNDQGUVFFN-CQSZACIVSA-N 0 0 453.572 4.650 50 5 JJBARN CCOC(=O)c1cccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)c1 ZINC000002240653 521533594 /nfs/dbraw/zinc/53/35/94/521533594.db2.gz KTROODKNOIKQJA-UHFFFAOYSA-N 0 0 484.428 4.629 50 5 JJBARN CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)c1C(F)(F)F ZINC000033158647 521578352 /nfs/dbraw/zinc/57/83/52/521578352.db2.gz KYSFBZXHWPABBA-UHFFFAOYSA-N 0 0 462.384 4.537 50 5 JJBARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(C)ccc21 ZINC000033447158 521698368 /nfs/dbraw/zinc/69/83/68/521698368.db2.gz IKFWPNXWDLHXNR-CJLVFECKSA-N 0 0 466.497 4.900 50 5 JJBARN CCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000043681889 521738901 /nfs/dbraw/zinc/73/89/01/521738901.db2.gz KSDISINTEOCJOF-QHCPKHFHSA-N 0 0 459.502 4.701 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000020395826 521751304 /nfs/dbraw/zinc/75/13/04/521751304.db2.gz HXQIOOHPYHYEKD-UHFFFAOYSA-N 0 0 483.502 4.573 50 5 JJBARN COc1cc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)cc(OC)c1OC ZINC000033326997 521907622 /nfs/dbraw/zinc/90/76/22/521907622.db2.gz OMHBRKYHZSOAQR-UHFFFAOYSA-N 0 0 457.462 4.826 50 5 JJBARN COCCn1c2nc3ccccc3nc2c2c1nc(C)n(-c1ccc(Cl)c(Cl)c1)c2=O ZINC000002330657 522076332 /nfs/dbraw/zinc/07/63/32/522076332.db2.gz FEEZKNHEPBXBBF-UHFFFAOYSA-N 0 0 454.317 4.545 50 5 JJBARN CN(C)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1 ZINC000008687907 522261811 /nfs/dbraw/zinc/26/18/11/522261811.db2.gz GLMSQMAUOJUUFA-NRFANRHFSA-N 0 0 498.333 4.960 50 5 JJBARN CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002094624 522315973 /nfs/dbraw/zinc/31/59/73/522315973.db2.gz XHGOLVBCJCMCNG-MZNJEOGPSA-N 0 0 493.581 4.862 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CCCOC ZINC000002300021 522468811 /nfs/dbraw/zinc/46/88/11/522468811.db2.gz ZDFNJPUUIMIIHY-UHFFFAOYSA-N 0 0 492.377 4.645 50 5 JJBARN COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000008769358 523593570 /nfs/dbraw/zinc/59/35/70/523593570.db2.gz QVYBYMSCFNGDFE-RUZDIDTESA-N 0 0 480.904 4.573 50 5 JJBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1OC ZINC000004125120 523651120 /nfs/dbraw/zinc/65/11/20/523651120.db2.gz IBJKJTTWQRRUKI-LJQANCHMSA-N 0 0 490.560 4.748 50 5 JJBARN CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCCC4)cc1 ZINC000002687545 523866340 /nfs/dbraw/zinc/86/63/40/523866340.db2.gz DOSZTOWVGCNCCK-UHFFFAOYSA-N 0 0 461.543 4.612 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1OC ZINC000009304807 523986482 /nfs/dbraw/zinc/98/64/82/523986482.db2.gz YHJPQUFHKPXHHG-UHFFFAOYSA-N 0 0 485.588 4.909 50 5 JJBARN COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002860459 524022336 /nfs/dbraw/zinc/02/23/36/524022336.db2.gz PTGMKWLYMFZDEX-JOCHJYFZSA-N 0 0 460.417 4.594 50 5 JJBARN Cc1cc(C(F)F)nn1Cc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000022535219 524210106 /nfs/dbraw/zinc/21/01/06/524210106.db2.gz PZBAWEUBJCKBBS-UHFFFAOYSA-N 0 0 453.400 4.705 50 5 JJBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522293 524218893 /nfs/dbraw/zinc/21/88/93/524218893.db2.gz UKVGLCVLDGNPLC-MOSHPQCFSA-N 0 0 457.914 4.933 50 5 JJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1 ZINC000002309309 524258004 /nfs/dbraw/zinc/25/80/04/524258004.db2.gz AZFVUGOIMZJKHS-UHFFFAOYSA-N 0 0 475.552 4.902 50 5 JJBARN COc1ccc(N([C@H](C)c2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247692 524372049 /nfs/dbraw/zinc/37/20/49/524372049.db2.gz LIQNUBAVOGGTFA-QGZVFWFLSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000016609338 524648669 /nfs/dbraw/zinc/64/86/69/524648669.db2.gz ZPQXPDQQZFLUBF-UHFFFAOYSA-N 0 0 478.505 4.937 50 5 JJBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(Cc5ccccc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739990 524714732 /nfs/dbraw/zinc/71/47/32/524714732.db2.gz VCHDRFMXPKPMMZ-SXSPYAJSSA-N 0 0 461.562 4.980 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012312022 524741410 /nfs/dbraw/zinc/74/14/10/524741410.db2.gz AGNCKRXOOZBWCP-NSHDSACASA-N 0 0 459.808 4.558 50 5 JJBARN C[C@@H](CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008691124 524756566 /nfs/dbraw/zinc/75/65/66/524756566.db2.gz ADWIPVJBIDKVKS-JTQLQIEISA-N 0 0 480.359 4.891 50 5 aggregator JJBARN Cc1ccccc1CN1c2ccc(Cl)cc2[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000008922780 525146140 /nfs/dbraw/zinc/14/61/40/525146140.db2.gz QECQEXCTBLACAW-DEOSSOPVSA-N 0 0 450.878 4.564 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1Cl ZINC000013857294 525301125 /nfs/dbraw/zinc/30/11/25/525301125.db2.gz DBRAKYSZZOOMOC-UHFFFAOYSA-N 0 0 489.937 4.683 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1 ZINC000012371417 525452715 /nfs/dbraw/zinc/45/27/15/525452715.db2.gz ZMXBIFUAXORWTR-JAIQZWGSSA-N 0 0 497.460 4.678 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000020518556 526239799 /nfs/dbraw/zinc/23/97/99/526239799.db2.gz GWWBCAZAJVPJLP-IPVQETTRSA-N 0 0 485.565 4.722 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008827420 526375099 /nfs/dbraw/zinc/37/50/99/526375099.db2.gz KDLFLTWZTTVLGT-KRWDZBQOSA-N 0 0 498.314 4.978 50 5 JJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000002658533 526424877 /nfs/dbraw/zinc/42/48/77/526424877.db2.gz WANZECVZDOVDRC-UHFFFAOYSA-N 0 0 453.834 4.703 50 5 JJBARN O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1 ZINC000016447578 526426326 /nfs/dbraw/zinc/42/63/26/526426326.db2.gz KZJJDFFPSWKWGI-UHFFFAOYSA-N 0 0 459.907 4.720 50 5 JJBARN O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016392377 526596282 /nfs/dbraw/zinc/59/62/82/526596282.db2.gz VJGIZGHPGRGMIN-UHFFFAOYSA-N 0 0 473.920 4.821 50 5 JJBARN O=C(c1cc2c(s1)c1ccccc1nc2Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020286090 526636026 /nfs/dbraw/zinc/63/60/26/526636026.db2.gz ALCLDXUYWXCNTF-UHFFFAOYSA-N 0 0 452.923 4.974 50 5 JJBARN O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000016320114 526654340 /nfs/dbraw/zinc/65/43/40/526654340.db2.gz FNTWSSHKRICQPN-UHFFFAOYSA-N 0 0 479.876 4.953 50 5 JJBARN Cc1onc(C(=O)N2c3ccnn3[C@@H](C(F)(F)F)C[C@H]2C2CC2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641824 526855586 /nfs/dbraw/zinc/85/55/86/526855586.db2.gz JAZAGBWDPKZVGG-ZWKOTPCHSA-N 0 0 491.426 4.599 50 5 JJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2 ZINC000002861456 527138588 /nfs/dbraw/zinc/13/85/88/527138588.db2.gz VTIYQKXPEGFNDE-JOCHJYFZSA-N 0 0 490.855 4.829 50 5 JJBARN O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013946260 527220800 /nfs/dbraw/zinc/22/08/00/527220800.db2.gz MXUCSDFDLMXLJD-UHFFFAOYSA-N 0 0 452.179 4.851 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)n1 ZINC000008443542 527260648 /nfs/dbraw/zinc/26/06/48/527260648.db2.gz ZJKWOCHFAOBUMH-UHFFFAOYSA-N 0 0 476.232 4.709 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008661879 527332954 /nfs/dbraw/zinc/33/29/54/527332954.db2.gz LZXOITVCTVUWPG-WBVHZDCISA-N 0 0 498.461 4.651 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1C1CCCCC1 ZINC000002307448 527459726 /nfs/dbraw/zinc/45/97/26/527459726.db2.gz RXQQBTIFTIQOIB-UHFFFAOYSA-N 0 0 453.502 4.577 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3cc(Cl)cc(Cl)c3)c2ncn1C[C@@H]1CCCO1 ZINC000002254120 527459845 /nfs/dbraw/zinc/45/98/45/527459845.db2.gz ROXSZHWVPRCSEV-INIZCTEOSA-N 0 0 466.328 4.769 50 5 JJBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1 ZINC000020428773 527479047 /nfs/dbraw/zinc/47/90/47/527479047.db2.gz LSTFHPXGNIRKKV-UHFFFAOYSA-N 0 0 477.605 4.992 50 5 JJBARN O=C(Nc1nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2s1)c1ccccc1[N+](=O)[O-] ZINC000017241535 527514525 /nfs/dbraw/zinc/51/45/25/527514525.db2.gz MGZUIUBXNIGIPV-UHFFFAOYSA-N 0 0 463.431 4.617 50 5 JJBARN O=C(Nn1c(=O)c2ccccc2nc1-c1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027527548 527542141 /nfs/dbraw/zinc/54/21/41/527542141.db2.gz XVCSBWDFCYYKEQ-UHFFFAOYSA-N 0 0 455.257 4.662 50 5 JJBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(I)cn1 ZINC000016450596 527604700 /nfs/dbraw/zinc/60/47/00/527604700.db2.gz KHOAKURIRLXMRI-JXMROGBWSA-N 0 0 461.215 4.506 50 5 JJBARN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000000658440 553737763 /nfs/dbraw/zinc/73/77/63/553737763.db2.gz YQBKRKNTGLNXLW-CAZKKTPXSA-N 0 0 465.292 4.778 50 5 JJBARN CC1CCN(C(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCCCC2)CC1 ZINC000000749676 553776924 /nfs/dbraw/zinc/77/69/24/553776924.db2.gz SJANFDSJQOILTA-UHFFFAOYSA-N 0 0 450.539 4.710 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(COc2ccc3ccccc3c2)n1C ZINC000000786236 553781271 /nfs/dbraw/zinc/78/12/71/553781271.db2.gz POOGOAUCLOURMG-MRXNPFEDSA-N 0 0 477.546 4.883 50 5 JJBARN CC[C@H](C)c1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000820392 553785938 /nfs/dbraw/zinc/78/59/38/553785938.db2.gz AHVXIXALYWIBIE-BXKMTCNYSA-N 0 0 471.513 4.954 50 5 JJBARN CC[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000820395 553786141 /nfs/dbraw/zinc/78/61/41/553786141.db2.gz AHVXIXALYWIBIE-OSPHWJPCSA-N 0 0 471.513 4.954 50 5 JJBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000000855131 553799927 /nfs/dbraw/zinc/79/99/27/553799927.db2.gz RNIGSDXUUZLYEG-QFIPXVFZSA-N 0 0 456.545 4.707 50 5 JJBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(I)cc1 ZINC000000865543 553804345 /nfs/dbraw/zinc/80/43/45/553804345.db2.gz RSDKILXAYMXRGP-UHFFFAOYSA-N 0 0 486.221 4.792 50 5 JJBARN C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O ZINC000000951891 553881832 /nfs/dbraw/zinc/88/18/32/553881832.db2.gz VBPFEGUNMGBOGS-ZDUSSCGKSA-N 0 0 469.906 4.991 50 5 JJBARN 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COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002064397 554019433 /nfs/dbraw/zinc/01/94/33/554019433.db2.gz JFSGYWIDANRURH-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000002083664 554029130 /nfs/dbraw/zinc/02/91/30/554029130.db2.gz TVEPPZUIGWTCCO-MDZDMXLPSA-N 0 0 460.508 4.747 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3cc(Cl)cc(Cl)c3)c2ncn1C[C@H]1CCCO1 ZINC000002254119 554117415 /nfs/dbraw/zinc/11/74/15/554117415.db2.gz ROXSZHWVPRCSEV-MRXNPFEDSA-N 0 0 466.328 4.769 50 5 JJBARN COc1ccc(OC)c(-n2c3ncn(Cc4ccc(C)cc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002256912 554119456 /nfs/dbraw/zinc/11/94/56/554119456.db2.gz FWIXSRQXMQDBBZ-UHFFFAOYSA-N 0 0 477.524 4.658 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)cc1OC ZINC000002258184 554120199 /nfs/dbraw/zinc/12/01/99/554120199.db2.gz YGOFQDVMKPDDMU-UHFFFAOYSA-N 0 0 471.561 4.519 50 5 JJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(Cl)cc2)cc1 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WBCVDQGKGUFQGU-UHFFFAOYSA-N 0 0 459.299 4.981 50 5 JJBARN O=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2-c2ccccc2)c2c(c1)COCO2 ZINC000002656958 554272017 /nfs/dbraw/zinc/27/20/17/554272017.db2.gz BUAQOQKGZYXCGE-UHFFFAOYSA-N 0 0 466.544 4.987 50 5 JJBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000002685907 554282928 /nfs/dbraw/zinc/28/29/28/554282928.db2.gz GYUKMGDEPAIDNE-JOCHJYFZSA-N 0 0 480.318 4.850 50 5 JJBARN Cc1cc(NC(=O)CC23C[C@H]4C[C@@H](C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)nn1Cc1ccccc1 ZINC000002732661 554316666 /nfs/dbraw/zinc/31/66/66/554316666.db2.gz AYTJOGVBVWANGR-JGSRLKPESA-N 0 0 474.565 4.669 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)NC2CCCC2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002762183 554332243 /nfs/dbraw/zinc/33/22/43/554332243.db2.gz DJKGEJLHULCSOV-UHFFFAOYSA-N 0 0 479.942 4.720 50 5 JJBARN COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000002763694 554332664 /nfs/dbraw/zinc/33/26/64/554332664.db2.gz PLOGHLZMAIEUMD-UHFFFAOYSA-N 0 0 456.476 4.688 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2)sc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000002763890 554332963 /nfs/dbraw/zinc/33/29/63/554332963.db2.gz SKWBWUCTYMCUCL-UHFFFAOYSA-N 0 0 467.503 4.873 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2F)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002775578 554339155 /nfs/dbraw/zinc/33/91/55/554339155.db2.gz PKAXOHFVQGDPNN-UHFFFAOYSA-N 0 0 471.466 4.785 50 5 JJBARN O=C(N[C@H](CO)[C@H](OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000002797857 554351214 /nfs/dbraw/zinc/35/12/14/554351214.db2.gz MXTKNXNCODWRFF-NHCUHLMSSA-N 0 0 489.311 4.591 50 5 JJBARN O=C(N[C@H](CO)[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000002797856 554351250 /nfs/dbraw/zinc/35/12/50/554351250.db2.gz MXTKNXNCODWRFF-RTWAWAEBSA-N 0 0 489.311 4.591 50 5 JJBARN Cc1cc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)ccc1[N+](=O)[O-] ZINC000002802368 554353686 /nfs/dbraw/zinc/35/36/86/554353686.db2.gz SFUJEFKZCMRRAK-UHFFFAOYSA-N 0 0 477.484 4.926 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000002856119 554382883 /nfs/dbraw/zinc/38/28/83/554382883.db2.gz XHQUZJKOWKPIFA-HHHXNRCGSA-N 0 0 452.466 4.755 50 5 JJBARN COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002861814 554388616 /nfs/dbraw/zinc/38/86/16/554388616.db2.gz HTQWEBLCTHTWGG-JOCHJYFZSA-N 0 0 460.417 4.594 50 5 JJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1 ZINC000002864047 554390614 /nfs/dbraw/zinc/39/06/14/554390614.db2.gz FGQMMGRLTRMYQM-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CC(C)(C)SC2 ZINC000002930278 554411406 /nfs/dbraw/zinc/41/14/06/554411406.db2.gz NVOAXQQBLICGRI-UHFFFAOYSA-N 0 0 450.538 4.662 50 5 JJBARN CC(=O)O/N=C(/C)[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000005225416 554487672 /nfs/dbraw/zinc/48/76/72/554487672.db2.gz YLMHXCVWMFRELH-LOLTYDPTSA-N 0 0 474.598 4.939 50 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O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000009016039 554866329 /nfs/dbraw/zinc/86/63/29/554866329.db2.gz LGFQUDQMYGNDME-UHFFFAOYSA-N 0 0 453.442 4.547 50 5 JJBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1 ZINC000009046504 554870547 /nfs/dbraw/zinc/87/05/47/554870547.db2.gz RRDJAOBBPRSLHZ-UHFFFAOYSA-N 0 0 460.534 4.568 50 5 JJBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000009128742 554925832 /nfs/dbraw/zinc/92/58/32/554925832.db2.gz VELLKLUCGOMNHS-UHFFFAOYSA-N 0 0 474.443 4.649 50 5 JJBARN COc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000009128773 554926113 /nfs/dbraw/zinc/92/61/13/554926113.db2.gz XIANHHRMBLROFT-HXUWFJFHSA-N 0 0 465.531 4.732 50 5 JJBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009130641 554930357 /nfs/dbraw/zinc/93/03/57/554930357.db2.gz HZIHDCOYBQNAPK-UHFFFAOYSA-N 0 0 481.505 4.741 50 5 JJBARN C[C@@H](OC(=O)c1ccc(Br)s1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166886 554951528 /nfs/dbraw/zinc/95/15/28/554951528.db2.gz HZFWJTDQPDVVOA-SECBINFHSA-N 0 0 482.337 4.726 50 5 JJBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000009234405 555007963 /nfs/dbraw/zinc/00/79/63/555007963.db2.gz MSZFHZLOGIMZOY-CIAFOILYSA-N 0 0 493.497 4.847 50 5 JJBARN Cc1cccc(C(=O)NCc2nnc(SCc3ccccc3[N+](=O)[O-])n2-c2ccccc2)c1 ZINC000009265122 555040593 /nfs/dbraw/zinc/04/05/93/555040593.db2.gz PQNXVFPXFGBYFT-UHFFFAOYSA-N 0 0 459.531 4.706 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009281601 555051098 /nfs/dbraw/zinc/05/10/98/555051098.db2.gz ZVCZCKLSNDIVET-XMMPIXPASA-N 0 0 470.481 4.806 50 5 JJBARN Nc1nc(NCc2ccc(Cl)cc2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000009282077 555051658 /nfs/dbraw/zinc/05/16/58/555051658.db2.gz ZWBVTBPYZALYSS-UHFFFAOYSA-N 0 0 452.946 4.692 50 5 JJBARN 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O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 ZINC000009668866 555382682 /nfs/dbraw/zinc/38/26/82/555382682.db2.gz AQVDGWYRXTWODO-FMIVXFBMSA-N 0 0 490.947 4.863 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1-c1ccccc1 ZINC000009588923 555401769 /nfs/dbraw/zinc/40/17/69/555401769.db2.gz RVFZIJPQDUHVNY-UHFFFAOYSA-N 0 0 465.512 4.803 50 5 JJBARN O=C(Nc1ccccc1N1CCOCC1)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000009613545 555449618 /nfs/dbraw/zinc/44/96/18/555449618.db2.gz UCEUFEKZFRFMIQ-UHFFFAOYSA-N 0 0 466.925 4.949 50 5 JJBARN O=C(NC(=S)NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(OCc2ccccc2)cc1 ZINC000009763218 555488245 /nfs/dbraw/zinc/48/82/45/555488245.db2.gz VDIUJFIAFMMDFE-UHFFFAOYSA-N 0 0 498.992 4.934 50 5 JJBARN CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009779844 555499225 /nfs/dbraw/zinc/49/92/25/555499225.db2.gz GUASWWRGNSICNC-MRXNPFEDSA-N 0 0 488.525 4.616 50 5 JJBARN O=C(COC(=O)c1c2ccccc2nc2c1CN(Cc1ccccc1)CC2)c1ccc([N+](=O)[O-])cc1 ZINC000013575566 555514214 /nfs/dbraw/zinc/51/42/14/555514214.db2.gz KXZKFNWUHUIASF-UHFFFAOYSA-N 0 0 481.508 4.741 50 5 JJBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000013576941 555516465 /nfs/dbraw/zinc/51/64/65/555516465.db2.gz PODJUYNVRGDGAR-IBGZPJMESA-N 0 0 461.470 4.652 50 5 JJBARN O=[N+]([O-])c1cnn(CCc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c1 ZINC000013643923 555549309 /nfs/dbraw/zinc/54/93/09/555549309.db2.gz COMORVJOJNWWBN-UHFFFAOYSA-N 0 0 492.471 4.839 50 5 JJBARN CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000009971797 555570105 /nfs/dbraw/zinc/57/01/05/555570105.db2.gz ZCFZQSJAEXUOKB-UHFFFAOYSA-N 0 0 464.522 4.551 50 5 JJBARN CCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 ZINC000009982868 555582501 /nfs/dbraw/zinc/58/25/01/555582501.db2.gz GUVSZJXKQDHTSG-LBPRGKRZSA-N 0 0 459.553 4.880 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013759647 555612522 /nfs/dbraw/zinc/61/25/22/555612522.db2.gz JADYODXNLXOBCB-QHCPKHFHSA-N 0 0 474.444 4.637 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060294 555612599 /nfs/dbraw/zinc/61/25/99/555612599.db2.gz BVVAEYXHSTXRQL-PKTZIBPZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060401 555612924 /nfs/dbraw/zinc/61/29/24/555612924.db2.gz RFPOWBXUAVXHSC-VXKWHMMOSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060402 555613156 /nfs/dbraw/zinc/61/31/56/555613156.db2.gz RFPOWBXUAVXHSC-FCHUYYIVSA-N 0 0 455.474 4.576 50 5 JJBARN O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000020057861 555621100 /nfs/dbraw/zinc/62/11/00/555621100.db2.gz MGFIQNUJGGPZRO-UHFFFAOYSA-N 0 0 474.948 4.875 50 5 JJBARN 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COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000010254338 555662038 /nfs/dbraw/zinc/66/20/38/555662038.db2.gz SHVOFVBCUFNGHY-RMKNXTFCSA-N 0 0 476.514 4.863 50 5 JJBARN COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc21 ZINC000010254348 555662135 /nfs/dbraw/zinc/66/21/35/555662135.db2.gz AGZIXQCKAZTYPU-BJMVGYQFSA-N 0 0 476.514 4.863 50 5 JJBARN COc1ccccc1-c1nn(Cn2nc([N+](=O)[O-])cc2C)c(-c2ccccc2OC)c1Cl ZINC000013960777 555664871 /nfs/dbraw/zinc/66/48/71/555664871.db2.gz OGMDTVSJEVYQKS-UHFFFAOYSA-N 0 0 453.886 4.807 50 5 JJBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020177037 555682773 /nfs/dbraw/zinc/68/27/73/555682773.db2.gz WDBZGIUCTWKBJG-UHFFFAOYSA-N 0 0 486.532 4.970 50 5 JJBARN COc1c(Br)cc(Cl)cc1NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014130728 555699675 /nfs/dbraw/zinc/69/96/75/555699675.db2.gz UKVXZAMORIEIOU-UHFFFAOYSA-N 0 0 468.735 4.874 50 5 JJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214677 555710423 /nfs/dbraw/zinc/71/04/23/555710423.db2.gz UQUNKHCLXLHUIZ-MSOLQXFVSA-N 0 0 457.943 4.862 50 5 JJBARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000010441907 555711333 /nfs/dbraw/zinc/71/13/33/555711333.db2.gz NZVGPNFHHAJYCV-MRXNPFEDSA-N 0 0 460.515 4.722 50 5 JJBARN COc1ccccc1-c1cc(C(=O)OCCN(C)c2ccc([N+](=O)[O-])c3nonc32)c2ccccc2n1 ZINC000020219909 555716545 /nfs/dbraw/zinc/71/65/45/555716545.db2.gz YFCSLXYZKHIFRO-UHFFFAOYSA-N 0 0 499.483 4.648 50 5 JJBARN CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)CC1 ZINC000014183328 555724781 /nfs/dbraw/zinc/72/47/81/555724781.db2.gz RMNWGTAMDKEILS-FQEVSTJZSA-N 0 0 487.484 4.540 50 5 JJBARN CCc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)cc1 ZINC000011199176 555766386 /nfs/dbraw/zinc/76/63/86/555766386.db2.gz AQOHGERKHVRYLS-UHFFFAOYSA-N 0 0 474.542 4.896 50 5 JJBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl ZINC000011277305 555770746 /nfs/dbraw/zinc/77/07/46/555770746.db2.gz UEVOUAAERHBYIN-AWEZNQCLSA-N 0 0 452.869 4.518 50 5 JJBARN COc1ccccc1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000014409549 555809849 /nfs/dbraw/zinc/80/98/49/555809849.db2.gz WXPSFWRMGMFEAH-UHFFFAOYSA-N 0 0 461.503 4.582 50 5 JJBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccccn3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576039 555830681 /nfs/dbraw/zinc/83/06/81/555830681.db2.gz DCVWYOWOOCQVHR-UHFFFAOYSA-N 0 0 492.536 4.542 50 5 JJBARN O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000014576699 555835328 /nfs/dbraw/zinc/83/53/28/555835328.db2.gz YYLYCFMHHXSXJA-UHFFFAOYSA-N 0 0 460.515 4.960 50 5 JJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(NC(C)=O)c2)c([N+](=O)[O-])c1 ZINC000015166354 555881464 /nfs/dbraw/zinc/88/14/64/555881464.db2.gz XKPRJFUPRXYMBG-UHFFFAOYSA-N 0 0 455.492 4.561 50 5 JJBARN O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000012002313 555882802 /nfs/dbraw/zinc/88/28/02/555882802.db2.gz ACJNROAZOQADAV-UHFFFAOYSA-N 0 0 457.274 4.637 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1occc1COc1ccccc1 ZINC000022240958 555895508 /nfs/dbraw/zinc/89/55/08/555895508.db2.gz XUQRNJYNHNETMS-UHFFFAOYSA-N 0 0 478.482 4.852 50 5 JJBARN CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)O[C@@H](C)C2 ZINC000015583720 555916854 /nfs/dbraw/zinc/91/68/54/555916854.db2.gz GEOQSZXCDLELSS-RYUDHWBXSA-N 0 0 453.417 4.775 50 5 JJBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000015603502 555918023 /nfs/dbraw/zinc/91/80/23/555918023.db2.gz BNTXGWSKRFVWFX-QGZVFWFLSA-N 0 0 465.428 4.551 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000012311698 555950243 /nfs/dbraw/zinc/95/02/43/555950243.db2.gz CXOYZJMFXVNRNY-UHFFFAOYSA-N 0 0 470.457 4.951 50 5 JJBARN CC(C)(C)c1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000012365015 555960156 /nfs/dbraw/zinc/96/01/56/555960156.db2.gz NPXOOCIUXUTBKR-MHZLTWQESA-N 0 0 458.514 4.900 50 5 JJBARN COc1ccc(C(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)c2ccc(OC)c(OC)c2)cc1OC ZINC000015745777 555984079 /nfs/dbraw/zinc/98/40/79/555984079.db2.gz VDXCNKFJWPJCQL-JYRVWZFOSA-N 0 0 478.501 4.548 50 5 JJBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012532170 556002347 /nfs/dbraw/zinc/00/23/47/556002347.db2.gz QRWDRMUBNRZFMK-UHFFFAOYSA-N 0 0 483.883 4.707 50 5 JJBARN Cc1ccc(-c2noc([C@@H](C)N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000012536540 556009599 /nfs/dbraw/zinc/00/95/99/556009599.db2.gz AJLFMBQGYLCQBO-OAHLLOKOSA-N 0 0 461.444 4.855 50 5 JJBARN Cc1ccc2c(c1)[C@@H](Cc1nc3ccccc3c(=O)n1-c1ccccc1[N+](=O)[O-])C(=O)N2C(C)C ZINC000015838477 556022052 /nfs/dbraw/zinc/02/20/52/556022052.db2.gz QEYQEWIAOKJKAG-HXUWFJFHSA-N 0 0 468.513 4.684 50 5 JJBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000012546843 556023152 /nfs/dbraw/zinc/02/31/52/556023152.db2.gz QGRIDUWKFFDBCD-BKUYFWCQSA-N 0 0 458.430 4.760 50 5 JJBARN Cc1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)cc1 ZINC000015856322 556024228 /nfs/dbraw/zinc/02/42/28/556024228.db2.gz OGCFEFKRSOPATF-JXMROGBWSA-N 0 0 499.264 4.970 50 5 JJBARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000015868232 556045158 /nfs/dbraw/zinc/04/51/58/556045158.db2.gz LUYXSRBKBWZQBB-CYBMUJFWSA-N 0 0 484.335 4.935 50 5 JJBARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000015868229 556045170 /nfs/dbraw/zinc/04/51/70/556045170.db2.gz SCNXREFFXKZLGN-AWEZNQCLSA-N 0 0 484.335 4.935 50 5 JJBARN COc1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c([N+](=O)[O-])c1 ZINC000012571516 556073503 /nfs/dbraw/zinc/07/35/03/556073503.db2.gz UBQQMBVWJRMILM-UHFFFAOYSA-N 0 0 479.514 4.778 50 5 JJBARN O=C(C1=C2C(O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016038086 556120325 /nfs/dbraw/zinc/12/03/25/556120325.db2.gz CLPBGOJNBGQOBQ-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN COc1ccc(Oc2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)ccc2OC)cc1 ZINC000012910220 556129200 /nfs/dbraw/zinc/12/92/00/556129200.db2.gz LQKHJZUVKGOCIJ-HNNXBMFYSA-N 0 0 495.463 4.535 50 5 JJBARN CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000012914222 556133300 /nfs/dbraw/zinc/13/33/00/556133300.db2.gz YNTXGZADPKKQEA-UHFFFAOYSA-N 0 0 489.956 4.798 50 5 JJBARN COc1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000024968200 556165218 /nfs/dbraw/zinc/16/52/18/556165218.db2.gz JWPGAWBZGGHIOS-UHFFFAOYSA-N 0 0 491.953 4.904 50 5 JJBARN COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1 ZINC000016953552 556184071 /nfs/dbraw/zinc/18/40/71/556184071.db2.gz JUKPVYUEGVPJDR-QFIPXVFZSA-N 0 0 463.515 4.812 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)CC2 ZINC000012995268 556187840 /nfs/dbraw/zinc/18/78/40/556187840.db2.gz UCKZBUVLIVOHHG-DEOSSOPVSA-N 0 0 467.547 4.568 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976894 556194194 /nfs/dbraw/zinc/19/41/94/556194194.db2.gz FLQKERVVAFLAMX-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1 ZINC000025386834 556211221 /nfs/dbraw/zinc/21/12/21/556211221.db2.gz CICSWHAYYVXSFQ-FQEVSTJZSA-N 0 0 454.822 4.514 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(C)n1Cc1ccco1 ZINC000025393406 556212735 /nfs/dbraw/zinc/21/27/35/556212735.db2.gz OMGVMMBGAAMSGJ-QGZVFWFLSA-N 0 0 479.533 4.930 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c(C)n1C[C@H]1CCCO1 ZINC000025422341 556214044 /nfs/dbraw/zinc/21/40/44/556214044.db2.gz VIYGTMJFEIDUNT-JOCHJYFZSA-N 0 0 491.544 4.844 50 5 JJBARN NC(=O)c1ccc(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000025948125 556239109 /nfs/dbraw/zinc/23/91/09/556239109.db2.gz HTEZNZOUHRTMDX-UHFFFAOYSA-N 0 0 473.411 4.507 50 5 JJBARN CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1 ZINC000017306585 556254065 /nfs/dbraw/zinc/25/40/65/556254065.db2.gz YKCYZRUKSPUOBX-UHFFFAOYSA-N 0 0 450.476 4.708 50 5 JJBARN CCOc1ccc(N2C(=O)c3cc(OC)ccc3C(=CNc3ccc(OC)cc3)C2=O)c([N+](=O)[O-])c1 ZINC000017307276 556255066 /nfs/dbraw/zinc/25/50/66/556255066.db2.gz UDTPOGIJLVVPFH-JCMHNJIXSA-N 0 0 489.484 4.651 50 5 JJBARN C[C@H](c1nc(-c2cccs2)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026902047 556265853 /nfs/dbraw/zinc/26/58/53/556265853.db2.gz YMYYUJLTBKGAKL-GFCCVEGCSA-N 0 0 453.446 4.608 50 5 JJBARN COc1cc(C(=O)N2CCN(Cc3ccco3)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000017817639 556267312 /nfs/dbraw/zinc/26/73/12/556267312.db2.gz YSFZFMJLJPYMQK-UHFFFAOYSA-N 0 0 471.897 4.600 50 5 JJBARN O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1 ZINC000027020152 556270409 /nfs/dbraw/zinc/27/04/09/556270409.db2.gz QVMDZUOSGDHACG-FQEVSTJZSA-N 0 0 498.417 4.610 50 5 JJBARN O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1 ZINC000027020157 556270435 /nfs/dbraw/zinc/27/04/35/556270435.db2.gz QVMDZUOSGDHACG-HXUWFJFHSA-N 0 0 498.417 4.610 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000018037774 556278631 /nfs/dbraw/zinc/27/86/31/556278631.db2.gz SZNGISRRWCCVBE-SVFBPWRDSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000018042773 556278961 /nfs/dbraw/zinc/27/89/61/556278961.db2.gz CXFJQQVPJQDFSK-UHFFFAOYSA-N 0 0 473.920 4.821 50 5 JJBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018080552 556284673 /nfs/dbraw/zinc/28/46/73/556284673.db2.gz VGZLNELXZVIVMT-VSKRKVRLSA-N 0 0 463.877 4.608 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522081 556285758 /nfs/dbraw/zinc/28/57/58/556285758.db2.gz NGLUXBGGQNTTFM-ODLFYWEKSA-N 0 0 484.827 4.705 50 5 JJBARN Cc1ccc(Sc2ccc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1 ZINC000013097566 556294228 /nfs/dbraw/zinc/29/42/28/556294228.db2.gz PFQNDIVKICTLBX-UHFFFAOYSA-N 0 0 490.497 4.900 50 5 JJBARN CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c2c1C ZINC000013134795 556364328 /nfs/dbraw/zinc/36/43/28/556364328.db2.gz FOAIRZBXUTXBCX-NSHDSACASA-N 0 0 490.563 4.521 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1SCCOc1ccccc1Cl ZINC000013134934 556364999 /nfs/dbraw/zinc/36/49/99/556364999.db2.gz KXUVRFPQWPZZEO-UHFFFAOYSA-N 0 0 471.000 4.984 50 5 JJBARN Cc1cccn2c(=O)cc(COC(=O)c3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)nc12 ZINC000032864890 556515419 /nfs/dbraw/zinc/51/54/19/556515419.db2.gz VBYGCDVWZXLJGF-UHFFFAOYSA-N 0 0 465.849 4.714 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008682948 562951654 /nfs/dbraw/zinc/95/16/54/562951654.db2.gz BETYVEVROYAGKR-ZMIGGIFCSA-N 0 0 494.525 4.503 50 5 JJBARN COc1ccccc1/C=C1/C(=O)N(c2cc(C)cc(C)c2)[C@H](c2cccc([N+](=O)[O-])c2)S1(=O)=O ZINC000008682953 562951661 /nfs/dbraw/zinc/95/16/61/562951661.db2.gz NOTYIPVHEGHBSO-GJFKPFFXSA-N 0 0 478.526 4.722 50 5 JJBARN CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000033013639 569617693 /nfs/dbraw/zinc/61/76/93/569617693.db2.gz UOQQEQGAJLLVOB-UHFFFAOYSA-N 0 0 474.546 4.639 50 5 JJBARN O=C(COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1)Nc1cccc(Cl)c1 ZINC000033325039 569623727 /nfs/dbraw/zinc/62/37/27/569623727.db2.gz PRBZDEPRNXHZOW-UHFFFAOYSA-N 0 0 450.838 4.983 50 5 JJBARN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000033768019 569633999 /nfs/dbraw/zinc/63/39/99/569633999.db2.gz AIZJFGIPPGMAPY-UHFFFAOYSA-N 0 0 499.564 4.503 50 5 JJBARN COc1cc([C@H]2OC(c3cccc(F)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819749 569635990 /nfs/dbraw/zinc/63/59/90/569635990.db2.gz LXEXETDQIUHAQZ-HSZRJFAPSA-N 0 0 496.407 4.682 50 5 JJBARN COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc([N+](=O)[O-])cc1C ZINC000034138741 569639656 /nfs/dbraw/zinc/63/96/56/569639656.db2.gz WCBCKPXYLPQLCQ-UHFFFAOYSA-N 0 0 450.373 4.558 50 5 JJBARN COc1cccc(N(C(=O)c2cccs2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000034675657 569641189 /nfs/dbraw/zinc/64/11/89/569641189.db2.gz VKOWNGJHRLJAJH-UHFFFAOYSA-N 0 0 451.548 4.976 50 5 JJBARN Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000034675674 569641281 /nfs/dbraw/zinc/64/12/81/569641281.db2.gz VSPCKENKKGWDAP-UHFFFAOYSA-N 0 0 465.575 4.763 50 5 JJBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)=NCC2 ZINC000034704361 569649422 /nfs/dbraw/zinc/64/94/22/569649422.db2.gz QKBOOSAECJCOSW-UHFFFAOYSA-N 0 0 460.490 4.844 50 5 JJBARN COc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034755565 569655851 /nfs/dbraw/zinc/65/58/51/569655851.db2.gz 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O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000001232149 194077124 /nfs/dbraw/zinc/07/71/24/194077124.db2.gz MTGFLIMYEGBELY-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN CC1(C)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c3cc2CO1 ZINC000001312887 194083510 /nfs/dbraw/zinc/08/35/10/194083510.db2.gz APLJGPZEZYOUOD-UHFFFAOYSA-N 0 0 474.542 4.833 50 5 JJBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000001417287 194117426 /nfs/dbraw/zinc/11/74/26/194117426.db2.gz OKUSSJAFEBUVBR-CXUHLZMHSA-N 0 0 479.308 4.698 50 5 JJBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccccc2)cs1 ZINC000001904033 194154258 /nfs/dbraw/zinc/15/42/58/194154258.db2.gz WKVSLNPVCFLUPX-UHFFFAOYSA-N 0 0 464.503 4.513 50 5 JJBARN O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Br ZINC000002821676 194165943 /nfs/dbraw/zinc/16/59/43/194165943.db2.gz DQXOSEFRTNLUMP-UHFFFAOYSA-N 0 0 451.327 4.753 50 5 JJBARN 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COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 ZINC000003381584 194309584 /nfs/dbraw/zinc/30/95/84/194309584.db2.gz QCRGDRQNUFTLNG-CQSZACIVSA-N 0 0 494.508 4.505 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000003668381 194357505 /nfs/dbraw/zinc/35/75/05/194357505.db2.gz GOLRPYWOPDWENP-GMMLXXJASA-N 0 0 468.509 4.651 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000004017478 194370279 /nfs/dbraw/zinc/37/02/79/194370279.db2.gz YIVHSCPFUATCOL-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc2oc3c(c2c1)CCCC3 ZINC000004112121 194379710 /nfs/dbraw/zinc/37/97/10/194379710.db2.gz CDPHNEOFQWFCJA-UHFFFAOYSA-N 0 0 491.525 4.959 50 5 JJBARN CCOC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(C(=O)OCC)cc3)n2)cc1 ZINC000004255918 194385811 /nfs/dbraw/zinc/38/58/11/194385811.db2.gz ZSGJKOUNONTKPF-UHFFFAOYSA-N 0 0 465.466 4.534 50 5 JJBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000004427772 194389763 /nfs/dbraw/zinc/38/97/63/194389763.db2.gz ZPPIOGRYNFGKSF-UHFFFAOYSA-N 0 0 457.486 4.626 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000004427080 194389816 /nfs/dbraw/zinc/38/98/16/194389816.db2.gz ADRPRPFGMVYQEB-UHFFFAOYSA-N 0 0 462.775 4.624 50 5 JJBARN Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000004583640 194392621 /nfs/dbraw/zinc/39/26/21/194392621.db2.gz IVIMTMUYJBILQT-OAHLLOKOSA-N 0 0 496.203 4.969 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004786592 194398457 /nfs/dbraw/zinc/39/84/57/194398457.db2.gz ACIVAEJTMULVKK-HSZRJFAPSA-N 0 0 455.474 4.881 50 5 JJBARN CCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1 ZINC000008690085 194477664 /nfs/dbraw/zinc/47/76/64/194477664.db2.gz PVYJTBJSXOHOSW-UHFFFAOYSA-N 0 0 463.498 4.877 50 5 JJBARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009120200 194545133 /nfs/dbraw/zinc/54/51/33/194545133.db2.gz UVJOVZNYLJTZIT-UHFFFAOYSA-N 0 0 467.869 4.517 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000009715997 194914581 /nfs/dbraw/zinc/91/45/81/194914581.db2.gz IOSRSDLUKFKBLU-UHFFFAOYSA-N 0 0 463.471 4.676 50 5 JJBARN CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000009805893 194971572 /nfs/dbraw/zinc/97/15/72/194971572.db2.gz FSVZBCYBEQDCAF-SFHVURJKSA-N 0 0 450.524 4.807 50 5 JJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1C ZINC000009912391 195022043 /nfs/dbraw/zinc/02/20/43/195022043.db2.gz BLUUKYJOVWOOTA-UHFFFAOYSA-N 0 0 478.505 4.781 50 5 JJBARN Cc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c1C ZINC000009912399 195022068 /nfs/dbraw/zinc/02/20/68/195022068.db2.gz NDYQYOLOSIYJSE-UHFFFAOYSA-N 0 0 478.505 4.781 50 5 JJBARN COc1cc(NC(=O)CNc2ccc(Br)c(C(F)(F)F)c2)c(C)cc1[N+](=O)[O-] ZINC000009884215 195012840 /nfs/dbraw/zinc/01/28/40/195012840.db2.gz NJAJOYNWEVNVMK-UHFFFAOYSA-N 0 0 462.222 4.744 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000012602192 195047375 /nfs/dbraw/zinc/04/73/75/195047375.db2.gz BAAGNGOXPQIRGF-UHFFFAOYSA-N 0 0 452.467 4.812 50 5 JJBARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000012619186 195056113 /nfs/dbraw/zinc/05/61/13/195056113.db2.gz MTKVCUUFRGKEKE-INIZCTEOSA-N 0 0 454.792 4.534 50 5 JJBARN Cc1cc(SCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)cc1Br ZINC000012622772 195057843 /nfs/dbraw/zinc/05/78/43/195057843.db2.gz UZPSJGAEDNZIEJ-UHFFFAOYSA-N 0 0 487.759 4.902 50 5 JJBARN COC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCCC2 ZINC000012649922 195075441 /nfs/dbraw/zinc/07/54/41/195075441.db2.gz CVSBYZXXCYGUGB-UHFFFAOYSA-N 0 0 484.578 4.696 50 5 JJBARN Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc4[nH]c5ccccc5c(=O)c4c3)c2c1C ZINC000012745528 195102150 /nfs/dbraw/zinc/10/21/50/195102150.db2.gz LVSCYUJXMKUZJF-UHFFFAOYSA-N 0 0 472.570 4.927 50 5 JJBARN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(F)cc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662741 195196351 /nfs/dbraw/zinc/19/63/51/195196351.db2.gz RLIVYTLUMOSUKI-MFUBYVTQSA-N 0 0 466.490 4.852 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3sccc3C)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662717 195196512 /nfs/dbraw/zinc/19/65/12/195196512.db2.gz BGGOMZNFHDXFDT-YJADQXIJSA-N 0 0 484.555 4.865 50 5 JJBARN COc1ccccc1N1CCN(c2ccc(C(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CC1 ZINC000020664660 195197846 /nfs/dbraw/zinc/19/78/46/195197846.db2.gz WZLLDIMMMXXZLB-UHFFFAOYSA-N 0 0 460.534 4.799 50 5 JJBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2ncnc(N(C)c3ccccc3)c12 ZINC000020758241 195217001 /nfs/dbraw/zinc/21/70/01/195217001.db2.gz CTGQLNWRIVQRCA-UHFFFAOYSA-N 0 0 488.573 4.638 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N(C)Cc4ccccc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000020897827 195240340 /nfs/dbraw/zinc/24/03/40/195240340.db2.gz DDPNOBUDUHJSNH-UHFFFAOYSA-N 0 0 476.489 4.974 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)cccc1C ZINC000020891362 195237574 /nfs/dbraw/zinc/23/75/74/195237574.db2.gz AWMPFLAJZJVQJO-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988684 195261352 /nfs/dbraw/zinc/26/13/52/195261352.db2.gz KPIPSJJYOXBQCQ-HSZRJFAPSA-N 0 0 459.481 4.696 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988464 195261448 /nfs/dbraw/zinc/26/14/48/195261448.db2.gz AXDYGJNFSCMPNR-HSZRJFAPSA-N 0 0 459.481 4.696 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@@H]1c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000021092660 195275107 /nfs/dbraw/zinc/27/51/07/195275107.db2.gz QLHVONBWZSAMRL-OAQYLSRUSA-N 0 0 470.894 4.801 50 5 JJBARN C[C@H](NC(=O)CSc1nc2ccccc2c2nc3ccccc3n21)c1ccc2c(c1)OCCO2 ZINC000021314433 195293990 /nfs/dbraw/zinc/29/39/90/195293990.db2.gz QDBXDKCUQDHIND-INIZCTEOSA-N 0 0 470.554 4.776 50 5 JJBARN COc1cc(OC)cc(-c2noc(CCN(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000096276178 130013285 /nfs/dbraw/zinc/01/32/85/130013285.db2.gz KIXJHOPVUFEKSP-UHFFFAOYSA-N 0 0 488.500 4.547 50 5 JJBARN Cc1ccc(C(=O)N(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CCc2ccccc2)cc1 ZINC000096276244 130013610 /nfs/dbraw/zinc/01/36/10/130013610.db2.gz UNVCVGJTKHEQKD-UHFFFAOYSA-N 0 0 456.502 4.881 50 5 JJBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000096276900 130015895 /nfs/dbraw/zinc/01/58/95/130015895.db2.gz RNCSGGHLKNDLPG-XMMPIXPASA-N 0 0 469.541 4.979 50 5 JJBARN O=C(COCc1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000096277877 130019000 /nfs/dbraw/zinc/01/90/00/130019000.db2.gz ZDHZAFBWJUEZMY-UHFFFAOYSA-N 0 0 464.522 4.565 50 5 JJBARN O=C(CCc1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292242 130044514 /nfs/dbraw/zinc/04/45/14/130044514.db2.gz NZPCBLUTOUUAEO-UHFFFAOYSA-N 0 0 470.529 4.891 50 5 JJBARN CCOCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c1=O ZINC000006150826 519900384 /nfs/dbraw/zinc/90/03/84/519900384.db2.gz RLLZWTPPBIGRAF-UHFFFAOYSA-N 0 0 455.562 4.889 50 5 JJBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002412725 520139325 /nfs/dbraw/zinc/13/93/25/520139325.db2.gz VAFNKTAFMWOTKH-UHFFFAOYSA-N 0 0 455.518 4.901 50 5 JJBARN CCOc1cc([C@@H]2Nc3sc(C)c(C)c3C(=O)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016157458 520779171 /nfs/dbraw/zinc/77/91/71/520779171.db2.gz CICBKSRSKNDEKT-FQEVSTJZSA-N 0 0 467.503 4.745 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(SCc3ccccc3)nc2N1 ZINC000006144742 520813717 /nfs/dbraw/zinc/81/37/17/520813717.db2.gz GYEQTUWGSDBRQY-JOCHJYFZSA-N 0 0 499.556 4.801 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(SCc3ccccc3)nc2N1 ZINC000006144741 520813863 /nfs/dbraw/zinc/81/38/63/520813863.db2.gz GYEQTUWGSDBRQY-QFIPXVFZSA-N 0 0 499.556 4.801 50 5 JJBARN CC1=C(C(=O)OC(C)C)C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)OC(C)C)=C(C)N1 ZINC000019708447 520815061 /nfs/dbraw/zinc/81/50/61/520815061.db2.gz OJZLEEPEUIRWSA-UHFFFAOYSA-N 0 0 468.506 4.993 50 5 JJBARN CCOc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002258100 520828824 /nfs/dbraw/zinc/82/88/24/520828824.db2.gz NQGIYZFJECDOOA-UHFFFAOYSA-N 0 0 456.418 4.851 50 5 JJBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000002854649 520879912 /nfs/dbraw/zinc/87/99/12/520879912.db2.gz DBLSUXXRQYFTKI-UHFFFAOYSA-N 0 0 474.521 4.501 50 5 JJBARN CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000016381768 521107555 /nfs/dbraw/zinc/10/75/55/521107555.db2.gz GMRRJJTZERCKTD-INIZCTEOSA-N 0 0 479.489 4.660 50 5 JJBARN CCOC1=C(COc2ccc3c(c2)oc(=O)c2ccccc32)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000002116480 521638445 /nfs/dbraw/zinc/63/84/45/521638445.db2.gz QRNCVNRTIYGTDT-DEOSSOPVSA-N 0 0 456.498 4.969 50 5 biogenic JJBARN CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000012522185 521809816 /nfs/dbraw/zinc/80/98/16/521809816.db2.gz QGPVEBAXMPKZEN-UHFFFAOYSA-N 0 0 490.560 4.626 50 5 JJBARN COc1cc(C=C2N=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)ccc1O ZINC000026508325 521948157 /nfs/dbraw/zinc/94/81/57/521948157.db2.gz IVKCWYSRUDQPSV-DEDYPNTBSA-N 0 0 489.509 4.669 50 5 JJBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC3=O ZINC000020446459 522920771 /nfs/dbraw/zinc/92/07/71/522920771.db2.gz FOZOAVNVRVKFES-HXUWFJFHSA-N 0 0 450.476 4.773 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000016347278 522980683 /nfs/dbraw/zinc/98/06/83/522980683.db2.gz NRSNXHRVHUNITK-UHFFFAOYSA-N 0 0 459.531 4.943 50 5 JJBARN COc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)o2)c([N+](=O)[O-])c1 ZINC000072260317 523133217 /nfs/dbraw/zinc/13/32/17/523133217.db2.gz PRCQLRNEXQASCH-UHFFFAOYSA-N 0 0 491.422 4.971 50 5 JJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Br ZINC000002884216 523240775 /nfs/dbraw/zinc/24/07/75/523240775.db2.gz DRZCATVQXDIGMQ-CYBMUJFWSA-N 0 0 490.383 4.752 50 5 JJBARN COc1ccc(-c2noc(CN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)C3CCCCC3)n2)cc1 ZINC000009426402 523283489 /nfs/dbraw/zinc/28/34/89/523283489.db2.gz HWGJXFROYBEYMB-UHFFFAOYSA-N 0 0 450.495 4.937 50 5 JJBARN COc1ccc(-c2noc(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CCCCC3)n2)cc1 ZINC000009426401 523284784 /nfs/dbraw/zinc/28/47/84/523284784.db2.gz LELNQLRAANLTDB-UHFFFAOYSA-N 0 0 450.495 4.937 50 5 JJBARN COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000008626771 523486271 /nfs/dbraw/zinc/48/62/71/523486271.db2.gz FMGYAUFBTLMJTO-UHFFFAOYSA-N 0 0 493.097 4.643 50 5 JJBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1OC ZINC000004125117 523650392 /nfs/dbraw/zinc/65/03/92/523650392.db2.gz IBJKJTTWQRRUKI-IBGZPJMESA-N 0 0 490.560 4.748 50 5 JJBARN COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002861813 524022285 /nfs/dbraw/zinc/02/22/85/524022285.db2.gz HTQWEBLCTHTWGG-QFIPXVFZSA-N 0 0 460.417 4.594 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013576913 524025728 /nfs/dbraw/zinc/02/57/28/524025728.db2.gz YVWKYIBSZJVZBR-NIJIEXERSA-N 0 0 467.934 4.685 50 5 JJBARN COc1ccc(Cc2cnc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s2)cc1 ZINC000012524554 524162153 /nfs/dbraw/zinc/16/21/53/524162153.db2.gz GGPMABKOEQPYJK-UHFFFAOYSA-N 0 0 452.536 4.893 50 5 JJBARN Cc1cc(C)c(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000016447725 524290509 /nfs/dbraw/zinc/29/05/09/524290509.db2.gz CXHIXRJIBDOZMJ-UHFFFAOYSA-N 0 0 472.954 4.578 50 5 JJBARN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)c(C)c1 ZINC000016319707 524314578 /nfs/dbraw/zinc/31/45/78/524314578.db2.gz VUFPAHWEZAJSQL-UHFFFAOYSA-N 0 0 481.574 4.658 50 5 JJBARN COc1ccc(N([C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247701 524372055 /nfs/dbraw/zinc/37/20/55/524372055.db2.gz GSNCZWFCAWROBG-MRXNPFEDSA-N 0 0 472.519 4.577 50 5 JJBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)o2)cc1 ZINC000013512789 524989051 /nfs/dbraw/zinc/98/90/51/524989051.db2.gz JMNUZAJVVBOTLK-SFQUDFHCSA-N 0 0 470.279 4.668 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016319506 525239374 /nfs/dbraw/zinc/23/93/74/525239374.db2.gz NFAOETNYAYCGSP-ZMYBRWDISA-N 0 0 498.967 4.642 50 5 JJBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3F)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461813 525517872 /nfs/dbraw/zinc/51/78/72/525517872.db2.gz IRLPEXUDIHOGEH-MHWRWJLKSA-N 0 0 469.450 4.700 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3)cc2C1=O ZINC000016247722 525566426 /nfs/dbraw/zinc/56/64/26/525566426.db2.gz FOUYMGWZYAFEOD-UHFFFAOYSA-N 0 0 450.834 4.714 50 5 JJBARN Cc1c(C)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(CCCO)C4=O)ccc1Br ZINC000016212575 525677555 /nfs/dbraw/zinc/67/75/55/525677555.db2.gz PSDJSLVNIYFCME-UHFFFAOYSA-N 0 0 498.333 4.849 50 5 JJBARN Cc1cc2nc3s/c(=C/c4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)c(=O)n3c2cc1C ZINC000006794204 525678881 /nfs/dbraw/zinc/67/88/81/525678881.db2.gz IVRFEZCMLHYHSO-KEBDBYFISA-N 0 0 451.891 4.895 50 5 JJBARN COc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1 ZINC000008721703 525830930 /nfs/dbraw/zinc/83/09/30/525830930.db2.gz GRGIRNLMROQEMG-UHFFFAOYSA-N 0 0 468.849 4.549 50 5 JJBARN C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000021736621 525888721 /nfs/dbraw/zinc/88/87/21/525888721.db2.gz BOCVGZOSNGOEFG-NSHDSACASA-N 0 0 484.266 4.715 50 5 JJBARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccc(Br)cc1F ZINC000048340347 525930611 /nfs/dbraw/zinc/93/06/11/525930611.db2.gz XPZYLFLFQDUHMP-UHFFFAOYSA-N 0 0 494.342 4.591 50 5 JJBARN CSc1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)c1 ZINC000012446081 526011926 /nfs/dbraw/zinc/01/19/26/526011926.db2.gz BSXLMQXWINUWPO-UHFFFAOYSA-N 0 0 485.997 4.735 50 5 JJBARN CSc1cccc(NC(=S)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000008629771 526138733 /nfs/dbraw/zinc/13/87/33/526138733.db2.gz WRWLWCQTHBSZJT-UHFFFAOYSA-N 0 0 475.474 4.642 50 5 JJBARN Cc1cc(=O)oc2c(C)c(Oc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3[N+](=O)[O-])ccc12 ZINC000089568511 526145346 /nfs/dbraw/zinc/14/53/46/526145346.db2.gz NCJRPQCFMMKVJW-UHFFFAOYSA-N 0 0 472.519 4.531 50 5 JJBARN Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 ZINC000004125294 526247153 /nfs/dbraw/zinc/24/71/53/526247153.db2.gz PHPANWRLEJLNHB-UHFFFAOYSA-N 0 0 480.609 4.745 50 5 JJBARN Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000016381533 526248199 /nfs/dbraw/zinc/24/81/99/526248199.db2.gz PNWAKQFTGASUCX-UHFFFAOYSA-N 0 0 491.544 4.853 50 5 JJBARN Cc1onc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022710332 526856130 /nfs/dbraw/zinc/85/61/30/526856130.db2.gz URALHIURVHXJPR-UHFFFAOYSA-N 0 0 474.502 4.973 50 5 JJBARN O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008626615 527032673 /nfs/dbraw/zinc/03/26/73/527032673.db2.gz UIJBKHKZSRTZNI-UHFFFAOYSA-N 0 0 459.877 4.708 50 5 JJBARN Cn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(Br)cs1 ZINC000020427657 527082069 /nfs/dbraw/zinc/08/20/69/527082069.db2.gz RRDQMWFWBJMITM-UHFFFAOYSA-N 0 0 488.776 4.599 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC(c2cc(-c3ccco3)n[nH]2)CC1 ZINC000008855418 527328118 /nfs/dbraw/zinc/32/81/18/527328118.db2.gz PRZLXHLVJWLLFW-UHFFFAOYSA-N 0 0 451.361 4.889 50 5 JJBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccc1O ZINC000033354950 527341240 /nfs/dbraw/zinc/34/12/40/527341240.db2.gz MXPHGTGAUCGOAX-UHFFFAOYSA-N 0 0 450.319 4.594 50 5 JJBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl ZINC000016115722 527436384 /nfs/dbraw/zinc/43/63/84/527436384.db2.gz YZAIECDFZNOYFO-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718569 527575401 /nfs/dbraw/zinc/57/54/01/527575401.db2.gz HLILHJJRBXNVDC-UHFFFAOYSA-N 0 0 455.492 4.954 50 5 JJBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000000658441 553737633 /nfs/dbraw/zinc/73/76/33/553737633.db2.gz YQBKRKNTGLNXLW-ISQHLFTMSA-N 0 0 465.292 4.778 50 5 JJBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000684383 553755489 /nfs/dbraw/zinc/75/54/89/553755489.db2.gz FZRSZOQCGCFSOB-LJQANCHMSA-N 0 0 457.899 4.656 50 5 JJBARN Cc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c(-n2nc3ccccc3n2)c1 ZINC000000710927 553766683 /nfs/dbraw/zinc/76/66/83/553766683.db2.gz YNVCHJJPELHBEJ-UHFFFAOYSA-N 0 0 453.252 4.619 50 5 JJBARN O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000878070 553814273 /nfs/dbraw/zinc/81/42/73/553814273.db2.gz CDXKFYFGIFETTH-UHFFFAOYSA-N 0 0 454.895 4.627 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000000947109 553879320 /nfs/dbraw/zinc/87/93/20/553879320.db2.gz NHIBLAGQBTXFOU-UHFFFAOYSA-N 0 0 480.517 4.881 50 5 JJBARN O=C(COc1ccc(Br)cc1Br)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000951560 553881529 /nfs/dbraw/zinc/88/15/29/553881529.db2.gz SIBHUKDQXZZJPU-UHFFFAOYSA-N 0 0 487.129 4.747 50 5 JJBARN COc1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000000976241 553888709 /nfs/dbraw/zinc/88/87/09/553888709.db2.gz OQXJRQCTMJUERH-UHFFFAOYSA-N 0 0 461.503 4.582 50 5 JJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000001944302 554005610 /nfs/dbraw/zinc/00/56/10/554005610.db2.gz KSENSFYUOPPSGX-UHFFFAOYSA-N 0 0 456.476 4.526 50 5 JJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002092663 554036236 /nfs/dbraw/zinc/03/62/36/554036236.db2.gz MXCPFMGIQNDPFW-QFIPXVFZSA-N 0 0 461.470 4.565 50 5 biogenic JJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002095399 554039841 /nfs/dbraw/zinc/03/98/41/554039841.db2.gz GPDYOIJWNAQGLJ-QFIPXVFZSA-N 0 0 475.497 4.874 50 5 biogenic JJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002095401 554039902 /nfs/dbraw/zinc/03/99/02/554039902.db2.gz GPDYOIJWNAQGLJ-JOCHJYFZSA-N 0 0 475.497 4.874 50 5 biogenic JJBARN COC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002101649 554042916 /nfs/dbraw/zinc/04/29/16/554042916.db2.gz KAZMKEVEXRSOMA-UHFFFAOYSA-N 0 0 455.448 4.887 50 5 JJBARN CCOC1=C(COc2ccc3c(c2)oc(=O)c2ccccc32)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000002116482 554053361 /nfs/dbraw/zinc/05/33/61/554053361.db2.gz QRNCVNRTIYGTDT-XMMPIXPASA-N 0 0 456.498 4.969 50 5 biogenic JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(-c2ccccc2OC)c3=O)cc1 ZINC000002231134 554105361 /nfs/dbraw/zinc/10/53/61/554105361.db2.gz AWXQLWAWXMTUFY-UHFFFAOYSA-N 0 0 463.497 4.598 50 5 JJBARN Cc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)cc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002236695 554107946 /nfs/dbraw/zinc/10/79/46/554107946.db2.gz DGZMCJXYMPBKDA-UHFFFAOYSA-N 0 0 454.486 4.985 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CC(C)C ZINC000002245173 554110818 /nfs/dbraw/zinc/11/08/18/554110818.db2.gz XHTRQQHFRNBYTA-UHFFFAOYSA-N 0 0 462.897 4.810 50 5 JJBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3Cc3ccc4c(c3)OCO4)c2=O)cc1 ZINC000002245716 554111053 /nfs/dbraw/zinc/11/10/53/554111053.db2.gz ZAGNLFSODBSMBL-UHFFFAOYSA-N 0 0 489.535 4.737 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1OC ZINC000002251064 554115030 /nfs/dbraw/zinc/11/50/30/554115030.db2.gz DBDFRLXXJYVRQK-UHFFFAOYSA-N 0 0 483.572 4.978 50 5 JJBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)c1 ZINC000002253202 554116663 /nfs/dbraw/zinc/11/66/63/554116663.db2.gz GFDMDWLUXHUHKZ-UHFFFAOYSA-N 0 0 467.529 4.884 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1 ZINC000002302292 554140048 /nfs/dbraw/zinc/14/00/48/554140048.db2.gz XFUWNNXWZRZMQI-UHFFFAOYSA-N 0 0 461.525 4.843 50 5 JJBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)c1 ZINC000002404522 554187717 /nfs/dbraw/zinc/18/77/17/554187717.db2.gz COXCRIARTMFQKJ-UHFFFAOYSA-N 0 0 457.534 4.655 50 5 JJBARN CC[C@@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(OC)cc4)n23)CO1 ZINC000002446957 554214261 /nfs/dbraw/zinc/21/42/61/554214261.db2.gz ZAZWMNNQCZEJQH-QFIPXVFZSA-N 0 0 466.592 4.529 50 5 JJBARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002618604 554243077 /nfs/dbraw/zinc/24/30/77/554243077.db2.gz UANHXYGTKQQXOV-JTQLQIEISA-N 0 0 452.323 4.816 50 5 JJBARN O=[N+]([O-])c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c2c(c1)COCO2 ZINC000002622647 554246886 /nfs/dbraw/zinc/24/68/86/554246886.db2.gz SRDHRVGQTKJFME-UHFFFAOYSA-N 0 0 465.466 4.535 50 5 JJBARN Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000002639298 554259185 /nfs/dbraw/zinc/25/91/85/554259185.db2.gz YDLIWWDRBXKCBN-KRWDZBQOSA-N 0 0 456.882 4.768 50 5 JJBARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000002642374 554260909 /nfs/dbraw/zinc/26/09/09/554260909.db2.gz ZJJGGSNDDZHJHV-UHFFFAOYSA-N 0 0 457.442 4.614 50 5 JJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002685918 554282965 /nfs/dbraw/zinc/28/29/65/554282965.db2.gz HTVYDZWYXUWSJY-QFIPXVFZSA-N 0 0 498.308 4.989 50 5 JJBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000002685909 554282998 /nfs/dbraw/zinc/28/29/98/554282998.db2.gz GYUKMGDEPAIDNE-QFIPXVFZSA-N 0 0 480.318 4.850 50 5 JJBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000002685911 554283041 /nfs/dbraw/zinc/28/30/41/554283041.db2.gz DUDYELDRGCZDMA-JOCHJYFZSA-N 0 0 498.308 4.989 50 5 JJBARN COc1ccc(Oc2cc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002735541 554319152 /nfs/dbraw/zinc/31/91/52/554319152.db2.gz OIAVLYFZLIGDOS-UHFFFAOYSA-N 0 0 489.444 4.801 50 5 JJBARN CC[C@@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746309 554324090 /nfs/dbraw/zinc/32/40/90/554324090.db2.gz XHLBYWDHTJBWCR-CQSZACIVSA-N 0 0 465.520 4.533 50 5 JJBARN CCc1ccc(N(Cc2ccnn2CC)C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1 ZINC000002786455 554344554 /nfs/dbraw/zinc/34/45/54/554344554.db2.gz WLZAEQFDHADXJP-UHFFFAOYSA-N 0 0 476.537 4.675 50 5 JJBARN Cc1sc2ncn3nc(-c4cccc(Cn5cc(Br)c([N+](=O)[O-])n5)c4)nc3c2c1C ZINC000002808087 554358270 /nfs/dbraw/zinc/35/82/70/554358270.db2.gz IDQRCQJYYURRRL-UHFFFAOYSA-N 0 0 484.339 4.538 50 5 JJBARN O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809694 554359910 /nfs/dbraw/zinc/35/99/10/554359910.db2.gz JDTDAKQNPLUAGV-UHFFFAOYSA-N 0 0 471.304 4.644 50 5 JJBARN CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12 ZINC000002865860 554391815 /nfs/dbraw/zinc/39/18/15/554391815.db2.gz SWEJPOBXPWVMNA-UHFFFAOYSA-N 0 0 460.475 4.836 50 5 JJBARN CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002868207 554393531 /nfs/dbraw/zinc/39/35/31/554393531.db2.gz HXXNJFNLWVSIFP-UHFFFAOYSA-N 0 0 466.350 4.987 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002881202 554403106 /nfs/dbraw/zinc/40/31/06/554403106.db2.gz NWZPWVIWDXIJGY-UHFFFAOYSA-N 0 0 461.396 4.963 50 5 JJBARN O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1cc2ccccc2o1 ZINC000002881360 554403542 /nfs/dbraw/zinc/40/35/42/554403542.db2.gz DEQKIMGPNPAZAD-UHFFFAOYSA-N 0 0 460.471 4.720 50 5 JJBARN Cc1c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cccc1[N+](=O)[O-] ZINC000002881483 554403632 /nfs/dbraw/zinc/40/36/32/554403632.db2.gz IMHXJAQGJPSHRR-UHFFFAOYSA-N 0 0 452.458 4.649 50 5 JJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000002985356 554419695 /nfs/dbraw/zinc/41/96/95/554419695.db2.gz RBCORYJCKZWPPN-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN Cc1c(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cccc1[N+](=O)[O-] ZINC000004793494 554480681 /nfs/dbraw/zinc/48/06/81/554480681.db2.gz ITSBGIWOTIHRAS-RPBOFIJWSA-N 0 0 468.513 4.944 50 5 JJBARN Cc1c(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cccc1[N+](=O)[O-] ZINC000004793490 554480703 /nfs/dbraw/zinc/48/07/03/554480703.db2.gz ITSBGIWOTIHRAS-LOSJGSFVSA-N 0 0 468.513 4.944 50 5 JJBARN O=C(CSc1ncc(-c2ccccc2)n1C(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000006446855 554541012 /nfs/dbraw/zinc/54/10/12/554541012.db2.gz AFRFLLDLWAGYAB-UHFFFAOYSA-N 0 0 458.499 4.878 50 5 JJBARN O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008444756 554594374 /nfs/dbraw/zinc/59/43/74/554594374.db2.gz VSTDZLWVOCFKPA-UHFFFAOYSA-N 0 0 462.350 4.987 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccc(C)cc1 ZINC000008445748 554595252 /nfs/dbraw/zinc/59/52/52/554595252.db2.gz SHFSRVBFUIYTSW-UHFFFAOYSA-N 0 0 453.476 4.564 50 5 JJBARN O=[N+]([O-])c1ccc(-c2ccnc(-c3cccnc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1 ZINC000008762200 554661884 /nfs/dbraw/zinc/66/18/84/554661884.db2.gz KEZFTUYZWYSXKP-UHFFFAOYSA-N 0 0 466.906 4.741 50 5 JJBARN O=C(CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000008765913 554666723 /nfs/dbraw/zinc/66/67/23/554666723.db2.gz AVLIBNQYKXKTJC-RGVLZGJSSA-N 0 0 487.493 4.683 50 5 JJBARN Cc1cc(C)n(-c2cc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)ccc2[N+](=O)[O-])n1 ZINC000008815919 554697641 /nfs/dbraw/zinc/69/76/41/554697641.db2.gz OQOZDYDVBCJWRE-UHFFFAOYSA-N 0 0 460.563 4.847 50 5 JJBARN COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1[N+](=O)[O-] ZINC000008835894 554735470 /nfs/dbraw/zinc/73/54/70/554735470.db2.gz JPYUBQYXJXOINI-UHFFFAOYSA-N 0 0 496.497 4.816 50 5 JJBARN Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008846140 554744376 /nfs/dbraw/zinc/74/43/76/554744376.db2.gz DMTMGXOOWGJKJC-HXUWFJFHSA-N 0 0 492.285 4.917 50 5 JJBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000008854887 554750583 /nfs/dbraw/zinc/75/05/83/554750583.db2.gz OMXOOXKWYGZUDI-GZTJUZNOSA-N 0 0 451.460 4.561 50 5 JJBARN O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008880898 554776257 /nfs/dbraw/zinc/77/62/57/554776257.db2.gz DTERJVAORWCWDH-UHFFFAOYSA-N 0 0 486.435 4.993 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1S(=O)(=O)c1ccccc1 ZINC000008884110 554778640 /nfs/dbraw/zinc/77/86/40/554778640.db2.gz AGNNUBGNZSFBMO-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN Cc1ccc(-c2nn([C@H]3CN(C)CCN3c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1C ZINC000008892105 554780168 /nfs/dbraw/zinc/78/01/68/554780168.db2.gz PMZKWCILKCTREQ-VWLOTQADSA-N 0 0 469.545 4.539 50 5 JJBARN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000008902526 554796301 /nfs/dbraw/zinc/79/63/01/554796301.db2.gz DBPCUVUETNXNEQ-UHFFFAOYSA-N 0 0 472.295 4.706 50 5 JJBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1 ZINC000009007898 554861628 /nfs/dbraw/zinc/86/16/28/554861628.db2.gz AVWCFRPPLHCBIF-UHFFFAOYSA-N 0 0 477.521 4.724 50 5 JJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009043335 554869678 /nfs/dbraw/zinc/86/96/78/554869678.db2.gz YHVCVWMCXHYOQB-GOSISDBHSA-N 0 0 481.888 4.916 50 5 JJBARN CNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000009114530 554901400 /nfs/dbraw/zinc/90/14/00/554901400.db2.gz DKWLHBUAJBPVTK-SNVBAGLBSA-N 0 0 456.505 4.581 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])nc3ccccc3c2=O)c(C)c1 ZINC000009141307 554935013 /nfs/dbraw/zinc/93/50/13/554935013.db2.gz ZGBNUVJBHDRZJW-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009158229 554947699 /nfs/dbraw/zinc/94/76/99/554947699.db2.gz CIOOEDYFRDCZNM-XMMPIXPASA-N 0 0 486.480 4.506 50 5 JJBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 ZINC000009190248 554962216 /nfs/dbraw/zinc/96/22/16/554962216.db2.gz OTFWRYCXEZPQHG-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN CC1CCN(c2ccc(C(=O)NCc3ccc(-c4nc5ncccc5o4)cc3)cc2[N+](=O)[O-])CC1 ZINC000009192657 554965834 /nfs/dbraw/zinc/96/58/34/554965834.db2.gz BDNADQWEJHXHSO-UHFFFAOYSA-N 0 0 471.517 4.964 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009209968 554979282 /nfs/dbraw/zinc/97/92/82/554979282.db2.gz AEYOZBLUXCDKCR-DEOSSOPVSA-N 0 0 470.481 4.806 50 5 JJBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219768 554988562 /nfs/dbraw/zinc/98/85/62/554988562.db2.gz PXXVTVWVXBKEFH-OAHLLOKOSA-N 0 0 493.536 4.933 50 5 JJBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009233743 555006833 /nfs/dbraw/zinc/00/68/33/555006833.db2.gz AEJWLXIFZPYKFC-YBFXNURJSA-N 0 0 451.416 5.000 50 5 JJBARN CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3nc2N1 ZINC000009288217 555061859 /nfs/dbraw/zinc/06/18/59/555061859.db2.gz QLNQEFYNVAPPKE-SANMLTNESA-N 0 0 494.555 4.582 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000009289031 555063112 /nfs/dbraw/zinc/06/31/12/555063112.db2.gz BHVJXZRRQQIGJX-DNQXCXABSA-N 0 0 469.501 4.885 50 5 JJBARN CCCCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000009302953 555075942 /nfs/dbraw/zinc/07/59/42/555075942.db2.gz YOALDVQZOGGRTN-UHFFFAOYSA-N 0 0 477.561 4.522 50 5 JJBARN COc1cc(-c2nc3c(c4nc5ccccc5n42)c(=O)c2ccccc2n3C)cc(OC)c1OC ZINC000009327942 555098589 /nfs/dbraw/zinc/09/85/89/555098589.db2.gz OZGWHPDDCGRHAL-UHFFFAOYSA-N 0 0 466.497 4.580 50 5 JJBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)Nc5cccc(Cl)c5)nnc3n2n1)CCCC4 ZINC000009346062 555112776 /nfs/dbraw/zinc/11/27/76/555112776.db2.gz SNDIPJNGNDFBTC-UHFFFAOYSA-N 0 0 484.010 4.558 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1[N+](=O)[O-] ZINC000009355031 555119727 /nfs/dbraw/zinc/11/97/27/555119727.db2.gz FTYIABYGRYDQFO-UHFFFAOYSA-N 0 0 477.502 4.632 50 5 JJBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000009363529 555124339 /nfs/dbraw/zinc/12/43/39/555124339.db2.gz WTOCFLUIRNVTBV-UHFFFAOYSA-N 0 0 450.583 4.845 50 5 JJBARN O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000009366808 555128394 /nfs/dbraw/zinc/12/83/94/555128394.db2.gz HZGUGKWZYXBLOM-UHFFFAOYSA-N 0 0 451.327 4.753 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2CC(C)C)cc1 ZINC000009465510 555239926 /nfs/dbraw/zinc/23/99/26/555239926.db2.gz UOHHQPWCOUIFSR-UHFFFAOYSA-N 0 0 475.958 4.902 50 5 JJBARN CC[C@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NC[C@H]1CCCO1 ZINC000009473224 555256031 /nfs/dbraw/zinc/25/60/31/555256031.db2.gz LHAIXFXULDGIBC-QRWLVFNGSA-N 0 0 499.434 4.964 50 5 JJBARN Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)[C@@H]2c2cccs2)cc1 ZINC000009539145 555330644 /nfs/dbraw/zinc/33/06/44/555330644.db2.gz CUSANSFYXUBIDB-NFBKMPQASA-N 0 0 494.525 4.669 50 5 JJBARN COc1cc(C)c(CSc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1OC ZINC000013138121 555334685 /nfs/dbraw/zinc/33/46/85/555334685.db2.gz YDSFTBJXQBARLF-UHFFFAOYSA-N 0 0 480.608 4.777 50 5 JJBARN O=C(Oc1ccccc1)c1ccccc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000013138159 555334964 /nfs/dbraw/zinc/33/49/64/555334964.db2.gz OHQWLPXJPOFGMX-UHFFFAOYSA-N 0 0 484.555 4.750 50 5 JJBARN CCCOc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000009633090 555335544 /nfs/dbraw/zinc/33/55/44/555335544.db2.gz AISQWBOXTWPUCS-CQSZACIVSA-N 0 0 496.438 4.936 50 5 JJBARN CCCCCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C ZINC000009545918 555339368 /nfs/dbraw/zinc/33/93/68/555339368.db2.gz GLIZZLSSVPGXOF-UHFFFAOYSA-N 0 0 484.578 4.933 50 5 JJBARN O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009634793 555340411 /nfs/dbraw/zinc/34/04/11/555340411.db2.gz IJKPKRHBDVLGIJ-UHFFFAOYSA-N 0 0 481.306 4.925 50 5 JJBARN COc1cc(NC(=O)Cn2c(COc3ccc(C)cc3)nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000009643952 555356860 /nfs/dbraw/zinc/35/68/60/555356860.db2.gz RJJOAVUZHJMBOH-UHFFFAOYSA-N 0 0 460.490 4.788 50 5 JJBARN COc1cc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000009561739 555360211 /nfs/dbraw/zinc/36/02/11/555360211.db2.gz COTTXPXJKPVGMH-UHFFFAOYSA-N 0 0 477.498 4.984 50 5 JJBARN O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1c(Cl)cccc1C(F)(F)F ZINC000009579617 555383670 /nfs/dbraw/zinc/38/36/70/555383670.db2.gz AVQWJQAIERIJNM-UHFFFAOYSA-N 0 0 471.819 4.663 50 5 JJBARN O=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009689937 555416996 /nfs/dbraw/zinc/41/69/96/555416996.db2.gz UJNZKGOEFGWIRI-UHFFFAOYSA-N 0 0 468.720 4.527 50 5 JJBARN Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)c(C)c1 ZINC000009599930 555420944 /nfs/dbraw/zinc/42/09/44/555420944.db2.gz YXZXMGOYAPWHLI-UHFFFAOYSA-N 0 0 471.564 4.663 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000009698623 555425704 /nfs/dbraw/zinc/42/57/04/555425704.db2.gz GHYLJILBHNBRBJ-UHFFFAOYSA-N 0 0 471.922 4.642 50 5 JJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C ZINC000009699027 555426070 /nfs/dbraw/zinc/42/60/70/555426070.db2.gz JUQLORGLRQEKGR-LJQANCHMSA-N 0 0 457.531 4.765 50 5 JJBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1 ZINC000009720325 555451691 /nfs/dbraw/zinc/45/16/91/555451691.db2.gz PORDNHZUDFUCLX-UHFFFAOYSA-N 0 0 454.939 4.757 50 5 JJBARN O=C(COC(=O)c1c2ccccc2nc2c1CN(Cc1ccccc1)CC2)c1cccc([N+](=O)[O-])c1 ZINC000013575607 555514181 /nfs/dbraw/zinc/51/41/81/555514181.db2.gz JPGJRWDAIFFGPE-UHFFFAOYSA-N 0 0 481.508 4.741 50 5 JJBARN CC(C)CCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1cccc(Br)c1 ZINC000013591467 555525866 /nfs/dbraw/zinc/52/58/66/555525866.db2.gz LPADACIGVBQSBI-UHFFFAOYSA-N 0 0 452.352 4.724 50 5 JJBARN COc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 ZINC000013643233 555548709 /nfs/dbraw/zinc/54/87/09/555548709.db2.gz FEWHLHJBHCJNOE-UHFFFAOYSA-N 0 0 475.324 4.554 50 5 JJBARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009987645 555586266 /nfs/dbraw/zinc/58/62/66/555586266.db2.gz NWZAWFLQEKFRNB-JTQLQIEISA-N 0 0 452.323 4.816 50 5 JJBARN COc1cc(NC(=O)CCCn2c3ccccc3c(=O)c3cc(C)ccc32)cc(OC)c1OC ZINC000010012987 555593238 /nfs/dbraw/zinc/59/32/38/555593238.db2.gz JMDBRXKZUWZHMR-UHFFFAOYSA-N 0 0 460.530 4.908 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000010022677 555598714 /nfs/dbraw/zinc/59/87/14/555598714.db2.gz JCMYUJZSTICRQE-UHFFFAOYSA-N 0 0 461.478 4.984 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000013768764 555613449 /nfs/dbraw/zinc/61/34/49/555613449.db2.gz QFBRVYRJRGJSGC-FDFHNCONSA-N 0 0 498.322 4.948 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3OC)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060466 555613504 /nfs/dbraw/zinc/61/35/04/555613504.db2.gz KYWMMYWKNSWQLU-PKTZIBPZSA-N 0 0 485.500 4.585 50 5 JJBARN CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000013856556 555634944 /nfs/dbraw/zinc/63/49/44/555634944.db2.gz DEKYOCVDCUWWNE-UHFFFAOYSA-N 0 0 490.468 4.735 50 5 JJBARN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013946145 555657800 /nfs/dbraw/zinc/65/78/00/555657800.db2.gz PXQCIXRDPBRKJV-UHFFFAOYSA-N 0 0 490.394 4.744 50 5 JJBARN Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)cc1I 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C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003293640 194268649 /nfs/dbraw/zinc/26/86/49/194268649.db2.gz QSHGRCJPZSNNLO-ZDUSSCGKSA-N 0 0 466.548 4.633 50 5 JJBARN COc1cccc(-n2c(=O)c3ccccc3nc2SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000003329989 194284983 /nfs/dbraw/zinc/28/49/83/194284983.db2.gz PEDHKKIBILBPDC-UHFFFAOYSA-N 0 0 487.497 4.645 50 5 JJBARN O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003332257 194286166 /nfs/dbraw/zinc/28/61/66/194286166.db2.gz LLXMFGUPTWJCFQ-UHFFFAOYSA-N 0 0 482.905 4.958 50 5 aggregator JJBARN Cc1ccc(Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)s2)cc1 ZINC000003347592 194294140 /nfs/dbraw/zinc/29/41/40/194294140.db2.gz HRBVTTDIJRHQIJ-UHFFFAOYSA-N 0 0 458.550 4.839 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003339927 194289988 /nfs/dbraw/zinc/28/99/88/194289988.db2.gz VDKDZADQSTZFDT-UHFFFAOYSA-N 0 0 481.484 4.911 50 5 JJBARN Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3ccc([N+](=O)[O-])s3)sc3c2CCCC3)cc1 ZINC000003345809 194293169 /nfs/dbraw/zinc/29/31/69/194293169.db2.gz PTRXIMFRPLGWPZ-UHFFFAOYSA-N 0 0 484.555 4.932 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])n1 ZINC000003362739 194301418 /nfs/dbraw/zinc/30/14/18/194301418.db2.gz YOXCPGYSHXIVEN-UHFFFAOYSA-N 0 0 483.449 4.724 50 5 JJBARN Cc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])no1 ZINC000003370491 194305343 /nfs/dbraw/zinc/30/53/43/194305343.db2.gz SYIVTULOLLXJHI-UHFFFAOYSA-N 0 0 481.408 4.857 50 5 JJBARN CSc1nn(-c2ccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)c(=S)s1 ZINC000003417448 194317545 /nfs/dbraw/zinc/31/75/45/194317545.db2.gz IOQIDDQTAMJKIZ-UHFFFAOYSA-N 0 0 487.544 4.700 50 5 JJBARN CCOc1ccccc1Nc1nnc(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)s1 ZINC000003445029 194326788 /nfs/dbraw/zinc/32/67/88/194326788.db2.gz DQDMPCFXWNLFFR-UHFFFAOYSA-N 0 0 456.509 4.931 50 5 JJBARN 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Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccco2)c(=O)n1Cc1ccccc1Cl ZINC000004326187 194387973 /nfs/dbraw/zinc/38/79/73/194387973.db2.gz LIBZEUIRMKLMMN-UHFFFAOYSA-N 0 0 455.905 4.946 50 5 JJBARN CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004178670 194383203 /nfs/dbraw/zinc/38/32/03/194383203.db2.gz GNPXADHTJTUQBB-UHFFFAOYSA-N 0 0 494.909 4.611 50 5 JJBARN Cc1cc(I)ccc1Nc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004428021 194389784 /nfs/dbraw/zinc/38/97/84/194389784.db2.gz WEWDSECGPCDOCF-UHFFFAOYSA-N 0 0 450.192 4.708 50 5 JJBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4scnc4C)CCC[C@@H]3[C@@H]2c2scnc2C)n1 ZINC000008455394 194453284 /nfs/dbraw/zinc/45/32/84/194453284.db2.gz YFKAGNWIGBBXNK-JQNRKXPMSA-N 0 0 497.606 4.778 50 5 JJBARN COc1cc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000009096741 194528477 /nfs/dbraw/zinc/52/84/77/194528477.db2.gz ZGTFEUOJZSPTQX-MRXNPFEDSA-N 0 0 490.516 4.510 50 5 JJBARN O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000009358574 194712335 /nfs/dbraw/zinc/71/23/35/194712335.db2.gz RNMNVICFUYUJKU-UHFFFAOYSA-N 0 0 451.504 4.878 50 5 JJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000009425915 194767658 /nfs/dbraw/zinc/76/76/58/194767658.db2.gz QECGZHFLZGHDQT-UHFFFAOYSA-N 0 0 484.258 4.616 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1[N+](=O)[O-] ZINC000009661734 194856554 /nfs/dbraw/zinc/85/65/54/194856554.db2.gz MXZXPRKPGTXSCI-KRWDZBQOSA-N 0 0 492.561 4.553 50 5 JJBARN O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000009892022 195015654 /nfs/dbraw/zinc/01/56/54/195015654.db2.gz PMKFDSLLDWOJGV-UHFFFAOYSA-N 0 0 483.274 4.612 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009884940 195014170 /nfs/dbraw/zinc/01/41/70/195014170.db2.gz NBHAHXSBMWGMDW-UHFFFAOYSA-N 0 0 492.330 4.821 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C(C)C)cc1 ZINC000009963974 195040847 /nfs/dbraw/zinc/04/08/47/195040847.db2.gz KNSLUZSVSJHYCQ-UHFFFAOYSA-N 0 0 461.931 4.827 50 5 JJBARN Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000009948621 195031235 /nfs/dbraw/zinc/03/12/35/195031235.db2.gz NRQAMWWFAJVTKP-UHFFFAOYSA-N 0 0 456.506 4.716 50 5 JJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC000009956902 195036803 /nfs/dbraw/zinc/03/68/03/195036803.db2.gz NPCVHWDBZZCNAI-IDISGSTGSA-N 0 0 489.524 4.719 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1SCc1ccco1 ZINC000009934629 195027224 /nfs/dbraw/zinc/02/72/24/195027224.db2.gz OUFMXNMOKOTKAX-UHFFFAOYSA-N 0 0 493.994 4.644 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000009968758 195041525 /nfs/dbraw/zinc/04/15/25/195041525.db2.gz HMNBSYYQNVRWTR-UHFFFAOYSA-N 0 0 451.460 4.703 50 5 JJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1 ZINC000009968833 195041708 /nfs/dbraw/zinc/04/17/08/195041708.db2.gz ANLWJGWSVFQEHZ-UHFFFAOYSA-N 0 0 476.514 4.997 50 5 JJBARN CCNc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000012652746 195077001 /nfs/dbraw/zinc/07/70/01/195077001.db2.gz DTFZVJALPHSOIS-SNVBAGLBSA-N 0 0 459.808 4.883 50 5 JJBARN CC(=O)c1oc2ccccc2c1NC(=O)COC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000012634638 195066164 /nfs/dbraw/zinc/06/61/64/195066164.db2.gz FTCAKFXBOPMYAA-UHFFFAOYSA-N 0 0 479.489 4.575 50 5 JJBARN Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000012845946 195152121 /nfs/dbraw/zinc/15/21/21/195152121.db2.gz DFGOMWRDTUAURD-UHFFFAOYSA-N 0 0 479.368 4.995 50 5 JJBARN CCOc1ccc(N2C(=O)/C(=C\c3cccc(F)c3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662693 195196399 /nfs/dbraw/zinc/19/63/99/195196399.db2.gz QAZAQTYJSGPEDY-XPCGLTFESA-N 0 0 482.489 4.634 50 5 JJBARN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)[nH]c3C2)cc1 ZINC000020851010 195231075 /nfs/dbraw/zinc/23/10/75/195231075.db2.gz GXPIBJBYTFMYLU-MRXNPFEDSA-N 0 0 473.510 4.995 50 5 JJBARN Cc1ccc(-c2c3ccccc3c(=O)oc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000020767474 195222767 /nfs/dbraw/zinc/22/27/67/195222767.db2.gz ZYTGDBLKNZOGQQ-UHFFFAOYSA-N 0 0 469.497 4.639 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020855070 195231969 /nfs/dbraw/zinc/23/19/69/195231969.db2.gz NEGHXSTYHVEZIJ-VWLOTQADSA-N 0 0 498.495 4.920 50 5 JJBARN Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])[C@H]2c2cccs2)cc1 ZINC000021469405 195302309 /nfs/dbraw/zinc/30/23/09/195302309.db2.gz BRFCDINLJBJPLH-KOSHJBKYSA-N 0 0 493.541 4.631 50 5 JJBARN COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)oc1ccccc12 ZINC000058219017 195374048 /nfs/dbraw/zinc/37/40/48/195374048.db2.gz BOKQNHQJHMNFNQ-KRWDZBQOSA-N 0 0 474.517 4.652 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(F)ccc1NC(=O)c1ccccn1 ZINC000059352747 195397863 /nfs/dbraw/zinc/39/78/63/195397863.db2.gz HVEUHJKLMHHVMX-UHFFFAOYSA-N 0 0 466.472 4.580 50 5 JJBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccco1 ZINC000096277498 130017582 /nfs/dbraw/zinc/01/75/82/130017582.db2.gz UIDWVZAYSHTKQV-UHFFFAOYSA-N 0 0 452.854 4.776 50 5 JJBARN O=C(/C=C/c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1 ZINC000096279117 130022494 /nfs/dbraw/zinc/02/24/94/130022494.db2.gz PEQTXFFQIHUPGK-LFIBNONCSA-N 0 0 454.486 4.930 50 5 JJBARN CCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000096292445 130045180 /nfs/dbraw/zinc/04/51/80/130045180.db2.gz JZHPMPYCWTXSOT-UHFFFAOYSA-N 0 0 483.572 4.939 50 5 JJBARN CCC(=O)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096293685 130047738 /nfs/dbraw/zinc/04/77/38/130047738.db2.gz MWPAGKXLGQWVJC-UHFFFAOYSA-N 0 0 483.572 4.939 50 5 JJBARN COc1cccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000096294166 130049294 /nfs/dbraw/zinc/04/92/94/130049294.db2.gz PAEUPMGOEDEDFT-UHFFFAOYSA-N 0 0 472.501 4.581 50 5 JJBARN CC(=O)n1cc([C@@H](C[N+](=O)[O-])S[C@H](C[N+](=O)[O-])c2cn(C(C)=O)c3ccccc23)c2ccccc21 ZINC000002274808 518498426 /nfs/dbraw/zinc/49/84/26/518498426.db2.gz DRDRLXGKXSYHFT-DNQXCXABSA-N 0 0 494.529 4.985 50 5 JJBARN CC(=O)N1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000035432034 519629855 /nfs/dbraw/zinc/62/98/55/519629855.db2.gz CZIATYMOLVHZLV-UHFFFAOYSA-N 0 0 492.582 4.552 50 5 JJBARN CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(=O)O2)cc1 ZINC000016321183 519714373 /nfs/dbraw/zinc/71/43/73/519714373.db2.gz ZMKBDNHZGCJPSN-YBFXNURJSA-N 0 0 496.273 4.920 50 5 JJBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(Cc1ccccc1)c2=O ZINC000033074087 519900812 /nfs/dbraw/zinc/90/08/12/519900812.db2.gz CIVIULCPXHSFAT-UHFFFAOYSA-N 0 0 488.569 4.785 50 5 JJBARN CCCCC(=O)Oc1cn(CCN2CCOCC2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000020403674 519916502 /nfs/dbraw/zinc/91/65/02/519916502.db2.gz NJEOBRMWWRFFSS-UHFFFAOYSA-N 0 0 477.609 4.608 50 5 JJBARN CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000016790678 519956407 /nfs/dbraw/zinc/95/64/07/519956407.db2.gz ZJPKVLDINOZOSO-AWEZNQCLSA-N 0 0 455.795 4.664 50 5 JJBARN CCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035793793 520044473 /nfs/dbraw/zinc/04/44/73/520044473.db2.gz PCDRRFNTBSNXGI-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CCOCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035807278 520045875 /nfs/dbraw/zinc/04/58/75/520045875.db2.gz MTKDRVJZELGDHA-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1 ZINC000012411668 520849489 /nfs/dbraw/zinc/84/94/89/520849489.db2.gz NLEFDMBJIZNHFV-LDADJPATSA-N 0 0 495.513 4.960 50 5 JJBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccccc2)cc1 ZINC000016114938 520862839 /nfs/dbraw/zinc/86/28/39/520862839.db2.gz RXLBWDCZANJSKN-XIEYBQDHSA-N 0 0 473.529 4.861 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1[N+](=O)[O-] ZINC000016383818 520903174 /nfs/dbraw/zinc/90/31/74/520903174.db2.gz ZMNQTFSTVJORJE-UHFFFAOYSA-N 0 0 462.959 4.764 50 5 JJBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000013153047 521122860 /nfs/dbraw/zinc/12/28/60/521122860.db2.gz WIHUHTWGGYKLPC-UHFFFAOYSA-N 0 0 482.924 4.819 50 5 JJBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(C)=O)CC4)n3c2)c1 ZINC000085410176 521312215 /nfs/dbraw/zinc/31/22/15/521312215.db2.gz KPXTVKHFJZFQPN-UHFFFAOYSA-N 0 0 499.571 4.639 50 5 JJBARN CCOC(=O)c1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002247316 521462404 /nfs/dbraw/zinc/46/24/04/521462404.db2.gz SIKWGQXTJQVBRO-UHFFFAOYSA-N 0 0 484.428 4.629 50 5 JJBARN CCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033623841 521533696 /nfs/dbraw/zinc/53/36/96/521533696.db2.gz XHMWPQFUVIQHSV-NTCAYCPXSA-N 0 0 475.545 4.711 50 5 JJBARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2cc(C)ccc21 ZINC000033143546 521698304 /nfs/dbraw/zinc/69/83/04/521698304.db2.gz OJEBXSPYPAGLKA-CAPFRKAQSA-N 0 0 466.497 4.900 50 5 JJBARN CNC(=O)c1cccc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c1 ZINC000036844541 521904199 /nfs/dbraw/zinc/90/41/99/521904199.db2.gz PCURRQNKWYHRKD-UHFFFAOYSA-N 0 0 455.854 4.661 50 5 JJBARN COc1cc(C(=O)Nc2ccccc2SCC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000069885961 522160643 /nfs/dbraw/zinc/16/06/43/522160643.db2.gz LVNFYPJMLMPZLE-UHFFFAOYSA-N 0 0 487.921 4.879 50 5 JJBARN COc1cc(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)c(C)cc1[N+](=O)[O-] ZINC000035241045 522663993 /nfs/dbraw/zinc/66/39/93/522663993.db2.gz PVHPDWIXKZIOLW-GZTJUZNOSA-N 0 0 470.478 4.835 50 5 JJBARN COc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1OC ZINC000008431421 523091193 /nfs/dbraw/zinc/09/11/93/523091193.db2.gz MFKPLIUICSSENH-UHFFFAOYSA-N 0 0 498.539 4.790 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000015912560 523227520 /nfs/dbraw/zinc/22/75/20/523227520.db2.gz WNEPWIUMRXSDBU-UHFFFAOYSA-N 0 0 452.323 4.911 50 5 JJBARN COc1ccc(-c2noc(CN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C3CCCCC3)n2)cc1OC ZINC000009426399 523283839 /nfs/dbraw/zinc/28/38/39/523283839.db2.gz GRXOTDOGXVWLKQ-UHFFFAOYSA-N 0 0 480.521 4.566 50 5 JJBARN COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016114942 523380004 /nfs/dbraw/zinc/38/00/04/523380004.db2.gz KGWBFGCZFDCMNZ-KGENOOAVSA-N 0 0 496.317 4.776 50 5 JJBARN COc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1 ZINC000012461804 523418441 /nfs/dbraw/zinc/41/84/41/523418441.db2.gz ZZEHJDWJFBMJAH-GZTJUZNOSA-N 0 0 481.486 4.570 50 5 JJBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccco2)cc1 ZINC000008915616 523618411 /nfs/dbraw/zinc/61/84/11/523618411.db2.gz YJVVGHZIMQORCI-HAHDFKILSA-N 0 0 487.468 4.544 50 5 JJBARN COc1ccc(C(=O)n2c3ccc4ccccc4c3cc(-c3nnc4n3CCCCC4)c2=O)cc1OC ZINC000013305215 523782693 /nfs/dbraw/zinc/78/26/93/523782693.db2.gz QPMZQWHJORIYEX-UHFFFAOYSA-N 0 0 494.551 4.845 50 5 JJBARN COc1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247531 524015714 /nfs/dbraw/zinc/01/57/14/524015714.db2.gz OKJSJXMPEQLLLL-UHFFFAOYSA-N 0 0 462.911 4.661 50 5 JJBARN Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000016361085 524307642 /nfs/dbraw/zinc/30/76/42/524307642.db2.gz SSYDOYRRYUOPJQ-UHFFFAOYSA-N 0 0 454.508 4.965 50 5 JJBARN Cc1cccc(N2C(=O)c3ccccc3/C(=C\c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C2=O)c1 ZINC000033463015 524535620 /nfs/dbraw/zinc/53/56/20/524535620.db2.gz CSACYJRDJSKOEY-FYJGNVAPSA-N 0 0 497.536 4.911 50 5 JJBARN Cc1cccc(N2CCN(c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1C ZINC000020740472 524559898 /nfs/dbraw/zinc/55/98/98/524559898.db2.gz PUTMYIYATBJGKY-HSZRJFAPSA-N 0 0 484.556 4.585 50 5 JJBARN COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016193061 524589223 /nfs/dbraw/zinc/58/92/23/524589223.db2.gz CVISUUUBYCQBIY-UHFFFAOYSA-N 0 0 478.457 4.541 50 5 JJBARN COc1ccc(NC(=O)c2ccc(COc3ccc(I)cc3)o2)c([N+](=O)[O-])c1 ZINC000013882218 524633399 /nfs/dbraw/zinc/63/33/99/524633399.db2.gz ISHOATDLVBUHTQ-UHFFFAOYSA-N 0 0 494.241 4.632 50 5 JJBARN COc1ccccc1[C@@H]1CN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 ZINC000008789690 524762350 /nfs/dbraw/zinc/76/23/50/524762350.db2.gz HTHQYWWLJVVXKR-DCFHFQCYSA-N 0 0 482.496 4.914 50 5 biogenic JJBARN Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000004090979 525063483 /nfs/dbraw/zinc/06/34/83/525063483.db2.gz ZQOCAPNGWHYHOJ-OUKQBFOZSA-N 0 0 460.515 4.682 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016399891 525238765 /nfs/dbraw/zinc/23/87/65/525238765.db2.gz AEPISOCKPUUWHQ-RTBURBONSA-N 0 0 496.951 4.562 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000008383271 525341595 /nfs/dbraw/zinc/34/15/95/525341595.db2.gz DJUVYEUOMOBQDB-RRDXFFBTSA-N 0 0 478.504 4.920 50 5 JJBARN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2 ZINC000084098359 525345928 /nfs/dbraw/zinc/34/59/28/525345928.db2.gz PYLZUGAPHYKQSQ-KRGUIMPISA-N 0 0 462.550 4.733 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000016045977 525467815 /nfs/dbraw/zinc/46/78/15/525467815.db2.gz VHEBGGHBYRZJDH-MRXNPFEDSA-N 0 0 475.530 4.970 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 ZINC000006194289 525568966 /nfs/dbraw/zinc/56/89/66/525568966.db2.gz AKPYRIXZGIKDQU-UHFFFAOYSA-N 0 0 475.530 4.794 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=S)N[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl ZINC000004558646 525569834 /nfs/dbraw/zinc/56/98/34/525569834.db2.gz KFQQBSCPTZKXGH-OAHLLOKOSA-N 0 0 491.784 4.812 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643801 525581075 /nfs/dbraw/zinc/58/10/75/525581075.db2.gz VYEVETMSBIGZRJ-UHFFFAOYSA-N 0 0 492.471 4.953 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002092167 525618315 /nfs/dbraw/zinc/61/83/15/525618315.db2.gz ZDVJERRVLZJEQA-QHCPKHFHSA-N 0 0 489.524 4.996 50 5 biogenic JJBARN Cc1ccc(S(=O)(=O)n2cc(Cc3cccs3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461884 525637187 /nfs/dbraw/zinc/63/71/87/525637187.db2.gz OXCMWQKEZPGEGY-UHFFFAOYSA-N 0 0 457.489 4.655 50 5 JJBARN Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)Nc2nccs2)cc1 ZINC000044086564 525892061 /nfs/dbraw/zinc/89/20/61/525892061.db2.gz YWCSAUXIQJMEHJ-UHFFFAOYSA-N 0 0 451.533 4.943 50 5 JJBARN C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000021736617 525893058 /nfs/dbraw/zinc/89/30/58/525893058.db2.gz BOCVGZOSNGOEFG-LLVKDONJSA-N 0 0 484.266 4.715 50 5 JJBARN Cc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002818698 526047223 /nfs/dbraw/zinc/04/72/23/526047223.db2.gz NSKXVJIECFNAOM-OAQYLSRUSA-N 0 0 464.449 4.522 50 5 JJBARN Cc1ccc(C(=O)COC(=O)c2cccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)c2)cc1 ZINC000002594465 526048245 /nfs/dbraw/zinc/04/82/45/526048245.db2.gz ZEWRJBMVRVYBIY-UHFFFAOYSA-N 0 0 475.500 4.852 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccncc2)cc1 ZINC000004820493 526079285 /nfs/dbraw/zinc/07/92/85/526079285.db2.gz OTBNCTWSYRTHGU-JLPGSUDCSA-N 0 0 482.496 4.646 50 5 JJBARN COc1cccc(N([C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247762 526135815 /nfs/dbraw/zinc/13/58/15/526135815.db2.gz ADHMXKFFGUMQSW-INIZCTEOSA-N 0 0 472.519 4.577 50 5 JJBARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(N)c([N+](=O)[O-])c4)cc3)sc2c1 ZINC000012311388 526241283 /nfs/dbraw/zinc/24/12/83/526241283.db2.gz SZGANQQFROLEJP-UHFFFAOYSA-N 0 0 462.487 4.558 50 5 JJBARN Cc1nnc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(C)cc2)s1 ZINC000044086570 526363324 /nfs/dbraw/zinc/36/33/24/526363324.db2.gz IIKPWKARBNWUML-UHFFFAOYSA-N 0 0 466.548 4.647 50 5 JJBARN O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(I)c1 ZINC000016476486 526435570 /nfs/dbraw/zinc/43/55/70/526435570.db2.gz DKKZFFNACKYBFD-FQEVSTJZSA-N 0 0 487.249 4.980 50 5 JJBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000008916710 526672029 /nfs/dbraw/zinc/67/20/29/526672029.db2.gz IXOIILPYVBYCFI-UHFFFAOYSA-N 0 0 463.365 4.854 50 5 JJBARN O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000014921458 526701650 /nfs/dbraw/zinc/70/16/50/526701650.db2.gz SVHJHLZUOFEKQE-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1 ZINC000020151739 526887457 /nfs/dbraw/zinc/88/74/57/526887457.db2.gz YJYOIXAMUTUYCY-UHFFFAOYSA-N 0 0 475.448 4.806 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000004157240 526914328 /nfs/dbraw/zinc/91/43/28/526914328.db2.gz AEYBGUDTOYQWEC-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)N1CCCC1 ZINC000044088215 527068172 /nfs/dbraw/zinc/06/81/72/527068172.db2.gz RURAXWNPOKJFRO-UHFFFAOYSA-N 0 0 474.489 4.763 50 5 JJBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016523727 527079735 /nfs/dbraw/zinc/07/97/35/527079735.db2.gz MWVPQBDFNRPZCN-UHFFFAOYSA-N 0 0 466.910 4.622 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008904614 527102445 /nfs/dbraw/zinc/10/24/45/527102445.db2.gz AQQWWJGIINFRIA-UHFFFAOYSA-N 0 0 463.334 4.721 50 5 JJBARN O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 ZINC000002475746 527104726 /nfs/dbraw/zinc/10/47/26/527104726.db2.gz IZWPYQVYNFHEET-PMACEKPBSA-N 0 0 499.376 4.505 50 5 JJBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000027521817 527155664 /nfs/dbraw/zinc/15/56/64/527155664.db2.gz SVSCVOPJROJYNT-ZHZULCJRSA-N 0 0 466.291 4.767 50 5 JJBARN O=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)F ZINC000015913364 527191637 /nfs/dbraw/zinc/19/16/37/527191637.db2.gz GHUDAOZMVGXYCE-PMERELPUSA-N 0 0 472.388 4.972 50 5 JJBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000016430525 527226581 /nfs/dbraw/zinc/22/65/81/527226581.db2.gz SGKPUKQTHWWKFW-UHFFFAOYSA-N 0 0 470.938 4.524 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000014808407 527358659 /nfs/dbraw/zinc/35/86/59/527358659.db2.gz LSNYZKIOBQGRFX-UHFFFAOYSA-N 0 0 491.503 4.774 50 5 JJBARN O=[N+]([O-])c1ccccc1SC1=C(N2CCOCC2)[C@@H](Sc2ccccc2[N+](=O)[O-])CCC1 ZINC000089821224 527405489 /nfs/dbraw/zinc/40/54/89/527405489.db2.gz BBADTPZHPXGUMD-FQEVSTJZSA-N 0 0 473.576 4.956 50 5 JJBARN O=c1c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n1-c1ccc(Br)cc1)CCS2 ZINC000002720046 527456359 /nfs/dbraw/zinc/45/63/59/527456359.db2.gz PHIXQRDPPMRBAU-UHFFFAOYSA-N 0 0 476.377 4.844 50 5 JJBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(Cn2cc(Br)cn2)o1 ZINC000002754600 527499912 /nfs/dbraw/zinc/49/99/12/527499912.db2.gz QIUMMTZYBKOXOD-UHFFFAOYSA-N 0 0 474.296 4.571 50 5 JJBARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OC(C)C)c1C ZINC000000669085 553744223 /nfs/dbraw/zinc/74/42/23/553744223.db2.gz WOEYTPDANMYIDC-UHFFFAOYSA-N 0 0 481.958 4.918 50 5 JJBARN COC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(OC)cc1 ZINC000000668876 553744292 /nfs/dbraw/zinc/74/42/92/553744292.db2.gz ZGYRHEYZHLVALU-UHFFFAOYSA-N 0 0 456.476 4.688 50 5 JJBARN Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1 ZINC000000876200 553812897 /nfs/dbraw/zinc/81/28/97/553812897.db2.gz WSSIYVQWAVFKRI-KRWDZBQOSA-N 0 0 487.969 4.725 50 5 JJBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000990455 553894855 /nfs/dbraw/zinc/89/48/55/553894855.db2.gz GCNKEFSUSSZRMK-UHFFFAOYSA-N 0 0 483.274 4.649 50 5 JJBARN O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001184170 553930053 /nfs/dbraw/zinc/93/00/53/553930053.db2.gz ZJDCGVAHOZITRX-UHFFFAOYSA-N 0 0 450.520 4.972 50 5 JJBARN O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002054270 554012801 /nfs/dbraw/zinc/01/28/01/554012801.db2.gz PPEPBEYGCMVFPO-AWEZNQCLSA-N 0 0 468.080 4.695 50 5 JJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1OC ZINC000002064358 554019393 /nfs/dbraw/zinc/01/93/93/554019393.db2.gz PPILJMUJFUNDFH-UHFFFAOYSA-N 0 0 478.486 4.547 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2cccc(C)c2)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002072208 554022689 /nfs/dbraw/zinc/02/26/89/554022689.db2.gz KXDNVRXESJPSQC-UHFFFAOYSA-N 0 0 453.476 4.564 50 5 JJBARN CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002094331 554038164 /nfs/dbraw/zinc/03/81/64/554038164.db2.gz YJBXMXYLVLSDFT-MZNJEOGPSA-N 0 0 479.554 4.553 50 5 JJBARN CC(=O)Oc1ccc2c(-c3cc4c(ccc5ccccc54)oc3=O)cc(=O)oc2c1OC(C)=O ZINC000002108997 554048805 /nfs/dbraw/zinc/04/88/05/554048805.db2.gz QIMNASQYWLXINJ-UHFFFAOYSA-N 0 0 456.406 4.570 50 5 biogenic JJBARN COc1ccc2c3ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002151930 554070498 /nfs/dbraw/zinc/07/04/98/554070498.db2.gz BVDWWLHWZWSCKF-FQEVSTJZSA-N 0 0 455.507 4.800 50 5 biogenic JJBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000002225168 554103038 /nfs/dbraw/zinc/10/30/38/554103038.db2.gz IYMUKTDMLCYSDA-OAQYLSRUSA-N 0 0 453.410 4.901 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1C[C@@H]1CCCO1 ZINC000002253913 554117155 /nfs/dbraw/zinc/11/71/55/554117155.db2.gz BCEOIOYQEZCOHI-KRWDZBQOSA-N 0 0 490.361 4.534 50 5 JJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2OC)c3=O)cc1 ZINC000002266282 554125256 /nfs/dbraw/zinc/12/52/56/554125256.db2.gz WFZCXIGLBAOVCS-UHFFFAOYSA-N 0 0 491.551 4.717 50 5 JJBARN Cc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)cc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002342162 554156594 /nfs/dbraw/zinc/15/65/94/554156594.db2.gz OSZICYDCZFLRNR-UHFFFAOYSA-N 0 0 454.486 4.985 50 5 JJBARN O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002353157 554162463 /nfs/dbraw/zinc/16/24/63/554162463.db2.gz KSBSXUIUFRHGGO-UHFFFAOYSA-N 0 0 451.895 4.866 50 5 JJBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1C ZINC000002360899 554165673 /nfs/dbraw/zinc/16/56/73/554165673.db2.gz JXDOIBXGLKKQKX-UHFFFAOYSA-N 0 0 454.486 4.985 50 5 JJBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000002400790 554185759 /nfs/dbraw/zinc/18/57/59/554185759.db2.gz AIMFHTAUDLNUMJ-MRXNPFEDSA-N 0 0 457.534 4.525 50 5 JJBARN O=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002622947 554247165 /nfs/dbraw/zinc/24/71/65/554247165.db2.gz CRHXSRJVGBKWNZ-UHFFFAOYSA-N 0 0 468.720 4.527 50 5 JJBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002628894 554251834 /nfs/dbraw/zinc/25/18/34/554251834.db2.gz IGCRLJUJYJNNFV-UHFFFAOYSA-N 0 0 451.435 4.806 50 5 JJBARN CC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000002634711 554255530 /nfs/dbraw/zinc/25/55/30/554255530.db2.gz BCWITHZAZVAJSH-AWEZNQCLSA-N 0 0 455.492 4.690 50 5 aggregator JJBARN O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000002674967 554280176 /nfs/dbraw/zinc/28/01/76/554280176.db2.gz IKOGAJQKVRNTMC-QFIPXVFZSA-N 0 0 474.498 4.663 50 5 JJBARN CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002796690 554350792 /nfs/dbraw/zinc/35/07/92/554350792.db2.gz PGRSARRHTSHJLX-UHFFFAOYSA-N 0 0 488.899 4.881 50 5 JJBARN O=C(N[C@@H](CO)[C@H](OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000002797859 554351204 /nfs/dbraw/zinc/35/12/04/554351204.db2.gz MXTKNXNCODWRFF-LEWJYISDSA-N 0 0 489.311 4.591 50 5 JJBARN O=C(N[C@@H](CO)[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000002797858 554351221 /nfs/dbraw/zinc/35/12/21/554351221.db2.gz MXTKNXNCODWRFF-SFTDATJTSA-N 0 0 489.311 4.591 50 5 JJBARN Cc1ccc(C)c(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002820871 554364427 /nfs/dbraw/zinc/36/44/27/554364427.db2.gz ZFPVVXWWYLNQDY-HSZRJFAPSA-N 0 0 460.486 4.691 50 5 JJBARN CCCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000002823813 554365463 /nfs/dbraw/zinc/36/54/63/554365463.db2.gz VTQHHAWITAWTTO-OAHLLOKOSA-N 0 0 464.301 4.808 50 5 JJBARN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccccc2)c1C ZINC000002831056 554368087 /nfs/dbraw/zinc/36/80/87/554368087.db2.gz UFCDEDFLAKIYHQ-UHFFFAOYSA-N 0 0 453.476 4.646 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O ZINC000002880805 554402646 /nfs/dbraw/zinc/40/26/46/554402646.db2.gz UMIOQUJYTGMTEJ-UHFFFAOYSA-N 0 0 470.268 4.755 50 5 JJBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1Br ZINC000002980944 554417560 /nfs/dbraw/zinc/41/75/60/554417560.db2.gz VYTNWAZLTCZAQN-UHFFFAOYSA-N 0 0 463.338 4.608 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-] ZINC000002982497 554418072 /nfs/dbraw/zinc/41/80/72/554418072.db2.gz KVNORHVYIUJTBU-UHFFFAOYSA-N 0 0 484.921 4.636 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1[N+](=O)[O-] ZINC000002982733 554418372 /nfs/dbraw/zinc/41/83/72/554418372.db2.gz HTXUCRNBOMZNJU-UHFFFAOYSA-N 0 0 480.527 4.713 50 5 JJBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1[N+](=O)[O-] ZINC000002984834 554419137 /nfs/dbraw/zinc/41/91/37/554419137.db2.gz CYMBOHSPRKVDGP-UHFFFAOYSA-N 0 0 478.486 4.634 50 5 JJBARN CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000002991349 554420993 /nfs/dbraw/zinc/42/09/93/554420993.db2.gz BJNRHTYUFDQSMV-UHFFFAOYSA-N 0 0 474.546 4.798 50 5 JJBARN Cc1c(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cccc1[N+](=O)[O-] ZINC000004793488 554480822 /nfs/dbraw/zinc/48/08/22/554480822.db2.gz ITSBGIWOTIHRAS-JWQCQUIFSA-N 0 0 468.513 4.944 50 5 JJBARN Cc1sc2c(c1C)c(=O)[nH]c1c(C(=O)NCc3cccs3)c3nc4ccccc4nc3n12 ZINC000006143832 554509521 /nfs/dbraw/zinc/50/95/21/554509521.db2.gz SWDNSVYMCFWFJJ-UHFFFAOYSA-N 0 0 459.556 4.547 50 5 JJBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1ccccc1C(=O)NC1CC1 ZINC000008760843 554661463 /nfs/dbraw/zinc/66/14/63/554661463.db2.gz FWAQBLPKJXCVMD-UHFFFAOYSA-N 0 0 467.554 4.659 50 5 JJBARN C[C@H](NC(=O)CSc1nc2ccccc2c2nc3ccccc3n21)c1ccc2c(c1)OCO2 ZINC000008760838 554661476 /nfs/dbraw/zinc/66/14/76/554661476.db2.gz DIYYKCNKECQKIR-HNNXBMFYSA-N 0 0 456.527 4.734 50 5 JJBARN O=C(NC[C@H]1C[C@@H](c2ccccc2)N(c2ccccc2)O1)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008762815 554662646 /nfs/dbraw/zinc/66/26/46/554662646.db2.gz CSXIPRMXWPTRKN-SXOMAYOGSA-N 0 0 486.572 4.879 50 5 JJBARN O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000008826366 554716098 /nfs/dbraw/zinc/71/60/98/554716098.db2.gz VLTRLLNJUCYEIF-UHFFFAOYSA-N 0 0 476.514 4.517 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1nccs1 ZINC000008827435 554717638 /nfs/dbraw/zinc/71/76/38/554717638.db2.gz VNXRUGGJNUHOAR-MRXNPFEDSA-N 0 0 484.287 4.670 50 5 JJBARN CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccco2)cc1 ZINC000008829732 554719934 /nfs/dbraw/zinc/71/99/34/554719934.db2.gz WPZMIMNGZUKNNK-KQWNVCNZSA-N 0 0 464.474 4.881 50 5 JJBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCCC4)c3)o2)cc1 ZINC000008843959 554741154 /nfs/dbraw/zinc/74/11/54/554741154.db2.gz KZKQTMSOHAKURG-UHFFFAOYSA-N 0 0 474.564 4.502 50 5 JJBARN Cc1cc(F)c(F)c(C(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)c1Cl ZINC000008857504 554754055 /nfs/dbraw/zinc/75/40/55/554754055.db2.gz HDIQYDNMYUHVAT-UHFFFAOYSA-N 0 0 496.917 4.927 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1Cc1ccc2c(c1)OCO2 ZINC000008871120 554766106 /nfs/dbraw/zinc/76/61/06/554766106.db2.gz HKKUPXIEGPKIRD-UHFFFAOYSA-N 0 0 481.899 4.714 50 5 JJBARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000008970946 554843663 /nfs/dbraw/zinc/84/36/63/554843663.db2.gz RKCPGGHAUZDUES-ZRNYENFQSA-N 0 0 456.340 4.566 50 5 JJBARN C[C@@H](Nc1cc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008974586 554846133 /nfs/dbraw/zinc/84/61/33/554846133.db2.gz PFHAHRYLDPWQEK-QGZVFWFLSA-N 0 0 495.630 4.666 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009075733 554886992 /nfs/dbraw/zinc/88/69/92/554886992.db2.gz HXXMZGFZVHQYJX-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-] ZINC000009125359 554917787 /nfs/dbraw/zinc/91/77/87/554917787.db2.gz VOVPWTUPNVMZPW-UHFFFAOYSA-N 0 0 456.838 4.845 50 5 JJBARN COc1ccc(C)cc1-n1nnnc1S[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000009127847 554923571 /nfs/dbraw/zinc/92/35/71/554923571.db2.gz WVUJEWNNTFELFX-QFIPXVFZSA-N 0 0 490.545 4.668 50 5 JJBARN COc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])ccc3Cl)C(C)C)n2)cc1 ZINC000009127984 554923837 /nfs/dbraw/zinc/92/38/37/554923837.db2.gz FHRHIDNNUBISKZ-IBGZPJMESA-N 0 0 488.953 4.773 50 5 JJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009129197 554927069 /nfs/dbraw/zinc/92/70/69/554927069.db2.gz YHVCVWMCXHYOQB-SFHVURJKSA-N 0 0 481.888 4.916 50 5 JJBARN Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000009192048 554964822 /nfs/dbraw/zinc/96/48/22/554964822.db2.gz JRNMOLREWQDQFJ-UHFFFAOYSA-N 0 0 486.620 4.885 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000009192660 554965793 /nfs/dbraw/zinc/96/57/93/554965793.db2.gz HVFMBSCHTRTCCW-RIYZIHGNSA-N 0 0 470.529 4.518 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009242400 555017362 /nfs/dbraw/zinc/01/73/62/555017362.db2.gz TUNNJXYNEOFWRU-DEOSSOPVSA-N 0 0 486.480 4.506 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000009289034 555063141 /nfs/dbraw/zinc/06/31/41/555063141.db2.gz BHVJXZRRQQIGJX-RPWUZVMVSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000009289029 555063149 /nfs/dbraw/zinc/06/31/49/555063149.db2.gz BHVJXZRRQQIGJX-BJKOFHAPSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009289704 555064166 /nfs/dbraw/zinc/06/41/66/555064166.db2.gz FDQDELDTXWZPNF-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009353073 555117725 /nfs/dbraw/zinc/11/77/25/555117725.db2.gz BNRPMTUMQDZPAK-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000009368862 555132200 /nfs/dbraw/zinc/13/22/00/555132200.db2.gz ZPGMALCKNWWXRU-VOMDNODZSA-N 0 0 458.430 4.807 50 5 JJBARN COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1OC ZINC000009380292 555142469 /nfs/dbraw/zinc/14/24/69/555142469.db2.gz KMDKBKFJBUMUOR-ATPOPXNDSA-N 0 0 456.498 4.600 50 5 JJBARN O=C(CSc1cn(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)Nc1ccccc1 ZINC000009391907 555156247 /nfs/dbraw/zinc/15/62/47/555156247.db2.gz HGLXYLHAXJBTMX-UHFFFAOYSA-N 0 0 474.542 4.710 50 5 JJBARN CNc1ccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1[N+](=O)[O-] ZINC000009493234 555274748 /nfs/dbraw/zinc/27/47/48/555274748.db2.gz RUHSQNLSJWUZHM-UHFFFAOYSA-N 0 0 476.411 4.529 50 5 JJBARN O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009512010 555301485 /nfs/dbraw/zinc/30/14/85/555301485.db2.gz OXZQEBVBCKHYLI-UHFFFAOYSA-N 0 0 457.486 4.882 50 5 JJBARN CCc1ccc(Nc2nnc(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)s2)cc1 ZINC000009512044 555301738 /nfs/dbraw/zinc/30/17/38/555301738.db2.gz AKMGEKVBLBYGBQ-UHFFFAOYSA-N 0 0 459.553 4.800 50 5 JJBARN CC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000009516582 555308490 /nfs/dbraw/zinc/30/84/90/555308490.db2.gz UEZCLSNOAJVASX-UHFFFAOYSA-N 0 0 476.577 4.948 50 5 JJBARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000009562538 555363654 /nfs/dbraw/zinc/36/36/54/555363654.db2.gz ZFHTVNLICWKWBY-UHFFFAOYSA-N 0 0 493.394 4.593 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2F)o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013164288 555364276 /nfs/dbraw/zinc/36/42/76/555364276.db2.gz QTNLAEKTYUEAEX-UHFFFAOYSA-N 0 0 457.468 4.638 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1cccc(C)c1 ZINC000013424275 555398510 /nfs/dbraw/zinc/39/85/10/555398510.db2.gz OBUZWAURZDHBRA-UHFFFAOYSA-N 0 0 453.476 4.564 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000013476416 555402841 /nfs/dbraw/zinc/40/28/41/555402841.db2.gz MTBCJADFJXKJJT-UHFFFAOYSA-N 0 0 468.804 4.686 50 5 JJBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009680333 555408217 /nfs/dbraw/zinc/40/82/17/555408217.db2.gz XFABIMMNQFMPBW-FQEVSTJZSA-N 0 0 480.590 4.587 50 5 JJBARN CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000009600091 555421692 /nfs/dbraw/zinc/42/16/92/555421692.db2.gz KSOSJVLGBJHJHT-UHFFFAOYSA-N 0 0 471.564 4.772 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-] ZINC000009601604 555426387 /nfs/dbraw/zinc/42/63/87/555426387.db2.gz UANZTONIXRVRNX-UHFFFAOYSA-N 0 0 484.921 4.636 50 5 JJBARN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000009715699 555448216 /nfs/dbraw/zinc/44/82/16/555448216.db2.gz NJYKGLXRAWUTJJ-UHFFFAOYSA-N 0 0 477.951 4.780 50 5 JJBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000009720441 555452033 /nfs/dbraw/zinc/45/20/33/555452033.db2.gz OSZDWHFQSWOPPL-UHFFFAOYSA-N 0 0 474.561 4.611 50 5 JJBARN C[C@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013525972 555487564 /nfs/dbraw/zinc/48/75/64/555487564.db2.gz NSVIJPBQLIMCRI-KBPBESRZSA-N 0 0 498.479 4.557 50 5 JJBARN CCOc1ccc(N2C(=O)C(=O)N(Cc3nc4ccccc4c4ccccc34)C2=O)cc1OCC ZINC000009768109 555492142 /nfs/dbraw/zinc/49/21/42/555492142.db2.gz GIUNVFQPYSWZGR-UHFFFAOYSA-N 0 0 469.497 4.681 50 5 JJBARN CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013576995 555516487 /nfs/dbraw/zinc/51/64/87/555516487.db2.gz DPTXFJNGPRBAGU-LJQANCHMSA-N 0 0 461.898 4.760 50 5 JJBARN CCOC(=O)c1cc(C(=O)c2cccc(OC)c2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000019912522 555538583 /nfs/dbraw/zinc/53/85/83/555538583.db2.gz FWPUXEPLJQQOKB-UHFFFAOYSA-N 0 0 458.470 4.855 50 5 JJBARN O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1[N+](=O)[O-] ZINC000013635087 555544605 /nfs/dbraw/zinc/54/46/05/555544605.db2.gz IVLRZAUPGCYGBU-FMIVXFBMSA-N 0 0 464.275 4.932 50 5 JJBARN COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2C(C)C)cc1 ZINC000009987853 555586533 /nfs/dbraw/zinc/58/65/33/555586533.db2.gz PPXBWYIMGHXMSE-AWEZNQCLSA-N 0 0 471.539 4.571 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060463 555613465 /nfs/dbraw/zinc/61/34/65/555613465.db2.gz KYWMMYWKNSWQLU-XZOQPEGZSA-N 0 0 485.500 4.585 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1Cl ZINC000013803851 555622205 /nfs/dbraw/zinc/62/22/05/555622205.db2.gz WHVBULNDXWUSGW-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@@H]34)C2O)c(C)c1 ZINC000020081443 555630110 /nfs/dbraw/zinc/63/01/10/555630110.db2.gz GCOCJEDTOZNSAO-QYOOZWMWSA-N 0 0 493.519 4.610 50 5 JJBARN CCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013856555 555634736 /nfs/dbraw/zinc/63/47/36/555634736.db2.gz XWMUJXOMXUPTRR-UHFFFAOYSA-N 0 0 492.484 4.931 50 5 JJBARN Cc1ccc(C)c2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc21 ZINC000010166330 555639050 /nfs/dbraw/zinc/63/90/50/555639050.db2.gz RWHCHUBIFRUCGK-UHFFFAOYSA-N 0 0 452.561 4.998 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000010178215 555639500 /nfs/dbraw/zinc/63/95/00/555639500.db2.gz QNTZHWVOGCVCQX-UHFFFAOYSA-N 0 0 451.533 4.943 50 5 JJBARN Cc1cccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)c1C ZINC000010211525 555646310 /nfs/dbraw/zinc/64/63/10/555646310.db2.gz DSSIRWJCVRZYCT-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccc(Cl)cc1)CCCC3 ZINC000020152600 555670465 /nfs/dbraw/zinc/67/04/65/555670465.db2.gz ZBMOVHREINNERQ-UHFFFAOYSA-N 0 0 467.934 4.703 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(OC(F)F)cc1 ZINC000020214482 555709707 /nfs/dbraw/zinc/70/97/07/555709707.db2.gz HTBXWLSCMCYKQE-UHFFFAOYSA-N 0 0 483.884 4.859 50 5 JJBARN CSc1ccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-] ZINC000010636134 555730111 /nfs/dbraw/zinc/73/01/11/555730111.db2.gz DCZNTIADNNRECD-UHFFFAOYSA-N 0 0 453.486 4.684 50 5 JJBARN CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000014240986 555741909 /nfs/dbraw/zinc/74/19/09/555741909.db2.gz FHYSKBIQVDKNQN-LIRRHRJNSA-N 0 0 486.912 4.747 50 5 JJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000011283394 555771033 /nfs/dbraw/zinc/77/10/33/555771033.db2.gz DXRIQMHQYKOZQP-UHFFFAOYSA-N 0 0 459.473 4.681 50 5 JJBARN CC1CCN(c2nnc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2C2CC2)CC1 ZINC000011423220 555779415 /nfs/dbraw/zinc/77/94/15/555779415.db2.gz ZHJFOZMICKSLNQ-UHFFFAOYSA-N 0 0 499.622 4.612 50 5 JJBARN Cc1cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C[C@H]2CCCO2)cs1 ZINC000020352940 555780607 /nfs/dbraw/zinc/78/06/07/555780607.db2.gz GCBSDZPUNPFGMD-OAHLLOKOSA-N 0 0 493.998 4.786 50 5 JJBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2[N+](=O)[O-])CC1 ZINC000014361484 555799597 /nfs/dbraw/zinc/79/95/97/555799597.db2.gz CBKMHZXVDCEPIH-UHFFFAOYSA-N 0 0 453.539 4.924 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020567729 555820997 /nfs/dbraw/zinc/82/09/97/555820997.db2.gz PMZFVCYLBMROGR-OPJGWUQDSA-N 0 0 479.895 4.763 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncc(C(=O)Nc3ccccc3)c2N1 ZINC000020574947 555829746 /nfs/dbraw/zinc/82/97/46/555829746.db2.gz WCVGTEHEQLVKPI-XMMPIXPASA-N 0 0 494.511 4.971 50 5 JJBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576015 555830831 /nfs/dbraw/zinc/83/08/31/555830831.db2.gz VRVGOMHQXROYLT-UHFFFAOYSA-N 0 0 483.569 4.567 50 5 JJBARN CCCCCOc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000011847452 555835204 /nfs/dbraw/zinc/83/52/04/555835204.db2.gz YOVRJVDUUMBTBW-UHFFFAOYSA-N 0 0 475.548 4.705 50 5 JJBARN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000011866752 555842523 /nfs/dbraw/zinc/84/25/23/555842523.db2.gz QOVWGYLCPILORX-QFIPXVFZSA-N 0 0 477.538 4.900 50 5 JJBARN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000023080747 556007111 /nfs/dbraw/zinc/00/71/11/556007111.db2.gz AKYLXZXUDHPKQA-UHFFFAOYSA-N 0 0 491.426 4.612 50 5 JJBARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000015868230 556045127 /nfs/dbraw/zinc/04/51/27/556045127.db2.gz SCNXREFFXKZLGN-CQSZACIVSA-N 0 0 484.335 4.935 50 5 JJBARN Cc1ccc(NC(=O)[C@@H](OC(=O)CCC(=O)c2ccc(F)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012566935 556065674 /nfs/dbraw/zinc/06/56/74/556065674.db2.gz RSRMTQUHTKMFCN-DEOSSOPVSA-N 0 0 464.449 4.928 50 5 JJBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012593372 556088570 /nfs/dbraw/zinc/08/85/70/556088570.db2.gz QNKNLADAUOJLPJ-UHFFFAOYSA-N 0 0 493.873 4.576 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015970595 556096338 /nfs/dbraw/zinc/09/63/38/556096338.db2.gz LHXBEALTCFEOFJ-WPWBMXPQSA-N 0 0 461.905 4.624 50 5 JJBARN COc1cc(CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C2CC2)ccc1OC(F)F ZINC000024030754 556117737 /nfs/dbraw/zinc/11/77/37/556117737.db2.gz BFJQWWGHGMEMCW-UHFFFAOYSA-N 0 0 475.492 4.612 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000016037238 556119922 /nfs/dbraw/zinc/11/99/22/556119922.db2.gz YIGHDGQXVNRDNI-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000016044195 556123663 /nfs/dbraw/zinc/12/36/63/556123663.db2.gz DVGUHAGJXUGVQG-LBPRGKRZSA-N 0 0 476.407 4.961 50 5 JJBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012914568 556133603 /nfs/dbraw/zinc/13/36/03/556133603.db2.gz AOASXLDNYULEOY-CSKARUKUSA-N 0 0 455.820 4.767 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000012977954 556170584 /nfs/dbraw/zinc/17/05/84/556170584.db2.gz VPROSHREWMGYBR-DEOSSOPVSA-N 0 0 467.547 4.568 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)/C=C/c2ccccc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976777 556194205 /nfs/dbraw/zinc/19/42/05/556194205.db2.gz QOULEPZOUKOFOY-SFQUDFHCSA-N 0 0 489.509 4.541 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1S(=O)(=O)c1ccc(C)cc1 ZINC000017051107 556212017 /nfs/dbraw/zinc/21/20/17/556212017.db2.gz VDVDFXOSYZTAQB-UHFFFAOYSA-N 0 0 491.953 4.869 50 5 JJBARN COc1ccc(Cl)cc1C1=N/C(=C\c2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)C(=O)O1 ZINC000017086193 556216168 /nfs/dbraw/zinc/21/61/68/556216168.db2.gz QBFCGCJTQZNNNS-JAIQZWGSSA-N 0 0 478.844 4.821 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCN(Cc2ccc(Cl)cc2)CC1 ZINC000026360231 556252532 /nfs/dbraw/zinc/25/25/32/556252532.db2.gz GBTGFANQRQUMEZ-UHFFFAOYSA-N 0 0 459.977 4.543 50 5 JJBARN O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013062652 556257762 /nfs/dbraw/zinc/25/77/62/556257762.db2.gz IGWNWUKYASRUPU-UHFFFAOYSA-N 0 0 465.940 4.912 50 5 JJBARN O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(C(F)(F)F)c1 ZINC000027020478 556270651 /nfs/dbraw/zinc/27/06/51/556270651.db2.gz OZIQJYZSSGJEQV-HXUWFJFHSA-N 0 0 498.417 4.610 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Br)ccc1I ZINC000027501070 556281833 /nfs/dbraw/zinc/28/18/33/556281833.db2.gz HJYLIKPZGHZFPB-UHFFFAOYSA-N 0 0 461.053 4.523 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C ZINC000027521020 556283911 /nfs/dbraw/zinc/28/39/11/556283911.db2.gz MUMGEKDLRPKFFH-JJFYIABZSA-N 0 0 473.485 4.658 50 5 JJBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2)c1 ZINC000027521659 556284843 /nfs/dbraw/zinc/28/48/43/556284843.db2.gz FRTNIPJYTTUWKB-FYJGNVAPSA-N 0 0 496.317 4.776 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C)c1 ZINC000027521976 556285315 /nfs/dbraw/zinc/28/53/15/556285315.db2.gz JPPHLUAQBIMPLK-BKUYFWCQSA-N 0 0 465.893 4.975 50 5 JJBARN CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000027528348 556290271 /nfs/dbraw/zinc/29/02/71/556290271.db2.gz PEASBTFRSZIZMP-GOSISDBHSA-N 0 0 499.457 4.506 50 5 JJBARN CC1=CC[C@H](C(=O)NN2C(=O)c3cccc4cccc(c43)C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000027569973 556297847 /nfs/dbraw/zinc/29/78/47/556297847.db2.gz VXZSUJLLRSZSJH-UGKGYDQZSA-N 0 0 455.470 4.515 50 5 JJBARN CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000027569696 556297872 /nfs/dbraw/zinc/29/78/72/556297872.db2.gz DJWGGNHWPFAGTQ-PGMHBOJBSA-N 0 0 452.470 4.591 50 5 JJBARN O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013102341 556303259 /nfs/dbraw/zinc/30/32/59/556303259.db2.gz HEVJNFPLFLSEBK-UHFFFAOYSA-N 0 0 466.910 4.622 50 5 JJBARN CC(=O)Nc1nc(-c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)nc2c3ccccc3oc(=O)c12 ZINC000018196600 556303431 /nfs/dbraw/zinc/30/34/31/556303431.db2.gz MQYDRDDOFTYDTB-UHFFFAOYSA-N 0 0 494.507 4.688 50 5 JJBARN COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000013129086 556350743 /nfs/dbraw/zinc/35/07/43/556350743.db2.gz BAIMNGCDQLYUFU-UHFFFAOYSA-N 0 0 496.932 4.687 50 5 JJBARN O=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Nc1ccc(N2CCCCC2)c2ccncc12 ZINC000030013261 556362585 /nfs/dbraw/zinc/36/25/85/556362585.db2.gz WSVCQFIMPDJYDC-QPJJXVBHSA-N 0 0 460.490 4.652 50 5 JJBARN CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000032876746 556519714 /nfs/dbraw/zinc/51/97/14/556519714.db2.gz NZQJPTKAYZDYRX-UHFFFAOYSA-N 0 0 474.542 4.896 50 5 JJBARN COc1cc(-c2noc(-c3ccc(NCc4ccco4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008587025 562941053 /nfs/dbraw/zinc/94/10/53/562941053.db2.gz ULHDPIMIOAWCGD-UHFFFAOYSA-N 0 0 452.423 4.543 50 5 aggregator JJBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000008682561 562951506 /nfs/dbraw/zinc/95/15/06/562951506.db2.gz QRUUKLNMJBKFEO-UHFFFAOYSA-N 0 0 479.368 4.995 50 5 JJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)N[C@H]1CCCc2ccccc21 ZINC000008687216 562953220 /nfs/dbraw/zinc/95/32/20/562953220.db2.gz MVABDODDEINGAW-DEOSSOPVSA-N 0 0 459.502 4.558 50 5 JJBARN O=[N+]([O-])c1ccc(NCCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2ncccc12 ZINC000008691117 562953998 /nfs/dbraw/zinc/95/39/98/562953998.db2.gz LKTROXDHPNVMHN-UHFFFAOYSA-N 0 0 480.359 4.892 50 5 JJBARN Cc1c(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3C)CC(C)(C)C2)cccc1[N+](=O)[O-] ZINC000008443696 569590554 /nfs/dbraw/zinc/59/05/54/569590554.db2.gz QJVRZRDCBHZSRU-QYBDOPJKSA-N 0 0 496.564 4.865 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCC2 ZINC000008454526 569591436 /nfs/dbraw/zinc/59/14/36/569591436.db2.gz DELYGQHFCAJADA-UHFFFAOYSA-N 0 0 484.578 4.696 50 5 JJBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000055526913 569591968 /nfs/dbraw/zinc/59/19/68/569591968.db2.gz UIMYYQAJOIYKII-UHFFFAOYSA-N 0 0 480.952 4.588 50 5 JJBARN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000008584254 569592117 /nfs/dbraw/zinc/59/21/17/569592117.db2.gz FYHXJUFSJXOSRJ-UHFFFAOYSA-N 0 0 486.556 4.833 50 5 JJBARN COc1ccc(NC(=O)COc2ccc3c(c2)occ(Oc2ccc(C)cc2)c3=O)c([N+](=O)[O-])c1 ZINC000008717314 569596705 /nfs/dbraw/zinc/59/67/05/569596705.db2.gz SMESFRYYGHTRRG-UHFFFAOYSA-N 0 0 476.441 4.828 50 5 JJBARN COc1ccc(-c2nn(CN(Cc3ccccc3[N+](=O)[O-])CC(F)(F)F)c(=S)o2)cc1OC ZINC000062581174 569611862 /nfs/dbraw/zinc/61/18/62/569611862.db2.gz QVDXLWHNZRPMGZ-UHFFFAOYSA-N 0 0 484.456 4.820 50 5 JJBARN O=[N+]([O-])c1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034678785 569642533 /nfs/dbraw/zinc/64/25/33/569642533.db2.gz UQIZETKKLBGGRL-UHFFFAOYSA-N 0 0 487.528 4.733 50 5 JJBARN Cc1ccc(C(C)C)c(OCc2nc(C(=O)NCCCNC(=O)c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000034906022 569670710 /nfs/dbraw/zinc/67/07/10/569670710.db2.gz SDRMCFWMWONENC-UHFFFAOYSA-N 0 0 496.589 4.612 50 5 JJBARN COCCCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(Cl)cc1 ZINC000034910142 569671476 /nfs/dbraw/zinc/67/14/76/569671476.db2.gz NRVQCLRCNRBUHR-UHFFFAOYSA-N 0 0 476.942 4.702 50 5 JJBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165743 569677155 /nfs/dbraw/zinc/67/71/55/569677155.db2.gz SOHLPJRJYDTVKJ-DUOVIKOCSA-N 0 0 488.931 4.552 50 5 JJBARN O=C(Nc1ccc(F)cc1)c1ccc(CN2CCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000035538398 569702267 /nfs/dbraw/zinc/70/22/67/569702267.db2.gz HAPNOIYBPYOULV-XMMPIXPASA-N 0 0 460.465 4.986 50 5 JJBARN COc1cccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)C3CCCCC3)n2)c1 ZINC000035538284 569702314 /nfs/dbraw/zinc/70/23/14/569702314.db2.gz KCZUHZICBINPLR-UHFFFAOYSA-N 0 0 450.495 4.671 50 5 JJBARN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1C ZINC000035707982 569707607 /nfs/dbraw/zinc/70/76/07/569707607.db2.gz JAGUCVUNHKDVJO-JOCHJYFZSA-N 0 0 480.521 4.551 50 5 JJBARN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OC)=C1C ZINC000035712487 569708029 /nfs/dbraw/zinc/70/80/29/569708029.db2.gz UCFNLLWIYDTAIJ-OAQYLSRUSA-N 0 0 481.509 4.552 50 5 JJBARN COCCCN(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035774894 569710934 /nfs/dbraw/zinc/71/09/34/569710934.db2.gz DTYVOFUAZMPMSB-UHFFFAOYSA-N 0 0 495.601 4.672 50 5 JJBARN CCc1nc(C)nc(N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035806954 569711620 /nfs/dbraw/zinc/71/16/20/569711620.db2.gz NKSKJONNKORWJP-UHFFFAOYSA-N 0 0 493.995 4.771 50 5 JJBARN CCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1Cc1cccc(F)c1 ZINC000035807169 569711661 /nfs/dbraw/zinc/71/16/61/569711661.db2.gz NMWWRGKBRBWRAV-UHFFFAOYSA-N 0 0 492.555 4.730 50 5 JJBARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]2CCCO2)o1 ZINC000035844900 569715557 /nfs/dbraw/zinc/71/55/57/569715557.db2.gz CLSFCCWBPYAOAY-SANMLTNESA-N 0 0 491.588 4.749 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035851972 569716831 /nfs/dbraw/zinc/71/68/31/569716831.db2.gz RLNBELBECOHQEU-LNEBKTTKSA-N 0 0 489.528 4.553 50 5 JJBARN C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12)c1ccccc1 ZINC000035870278 569718078 /nfs/dbraw/zinc/71/80/78/569718078.db2.gz DCMPPHWUSUHTDX-ZNCVFPSASA-N 0 0 490.991 4.993 50 5 JJBARN COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872537 569719451 /nfs/dbraw/zinc/71/94/51/569719451.db2.gz PSNWBVCWMKICQY-QHCPKHFHSA-N 0 0 457.530 4.882 50 5 JJBARN COc1ccc(NS(=O)(=O)c2ccc(N[C@@H](C)c3ccccc3OC)c([N+](=O)[O-])c2)cc1 ZINC000089909830 569720330 /nfs/dbraw/zinc/72/03/30/569720330.db2.gz DTPRKWDSXHEHBK-HNNXBMFYSA-N 0 0 457.508 4.586 50 5 JJBARN CCc1c(C)nc(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000035889776 569721547 /nfs/dbraw/zinc/72/15/47/569721547.db2.gz PHHCVOSVBQVKTB-UHFFFAOYSA-N 0 0 459.550 4.502 50 5 JJBARN COc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035910933 569726253 /nfs/dbraw/zinc/72/62/53/569726253.db2.gz ASJKCJANHKFVOV-XMMPIXPASA-N 0 0 463.515 4.943 50 5 JJBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1ccc(F)cc1 ZINC000035911368 569726540 /nfs/dbraw/zinc/72/65/40/569726540.db2.gz MFAUWNUEUCRIBC-UHFFFAOYSA-N 0 0 485.475 4.790 50 5 JJBARN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912329 569727423 /nfs/dbraw/zinc/72/74/23/569727423.db2.gz VAGXXIDIVMUQKH-DEOSSOPVSA-N 0 0 463.515 4.943 50 5 JJBARN O=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc(F)cc2F)c1)c1cccc([N+](=O)[O-])c1 ZINC000035928261 569731011 /nfs/dbraw/zinc/73/10/11/569731011.db2.gz ZVXUWMAIEZIMFM-QFIPXVFZSA-N 0 0 455.442 4.904 50 5 JJBARN O=C(Nc1cccc([C@H]2SCC(=O)N2c2ccc(F)cc2F)c1)c1cccc([N+](=O)[O-])c1 ZINC000035928260 569731019 /nfs/dbraw/zinc/73/10/19/569731019.db2.gz ZVXUWMAIEZIMFM-JOCHJYFZSA-N 0 0 455.442 4.904 50 5 JJBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101010556 569779101 /nfs/dbraw/zinc/77/91/01/569779101.db2.gz SEJDPDFQLOQJJW-NRFANRHFSA-N 0 0 456.437 4.634 50 5 JJBARN CCOCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384918 569785959 /nfs/dbraw/zinc/78/59/59/569785959.db2.gz WBHZQZAKGVLOEC-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CC(C)Oc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385358 569786172 /nfs/dbraw/zinc/78/61/72/569786172.db2.gz WAAQDVFGUBTRKB-UHFFFAOYSA-N 0 0 487.472 4.611 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000101209391 569787186 /nfs/dbraw/zinc/78/71/86/569787186.db2.gz HKGKKTTYIZRNNM-OALUTQOASA-N 0 0 498.967 4.786 50 5 JJBARN COc1cccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000037570548 569795741 /nfs/dbraw/zinc/79/57/41/569795741.db2.gz CKWXQFTVNVCQLH-UHFFFAOYSA-N 0 0 495.601 4.772 50 5 JJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5cccc(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000102642474 569814841 /nfs/dbraw/zinc/81/48/41/569814841.db2.gz ZMVZHATUDIQZJB-TYCQWZJGSA-N 0 0 482.968 4.500 50 5 JJBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccc(NC(=O)C2CC2)cc1 ZINC000040067614 569815481 /nfs/dbraw/zinc/81/54/81/569815481.db2.gz ZLLXECBVIHKPCF-SJORKVTESA-N 0 0 486.594 4.537 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102710841 569817015 /nfs/dbraw/zinc/81/70/15/569817015.db2.gz PAKCWQZRQFKPKC-DSNGMDLFSA-N 0 0 487.512 4.825 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000102741937 569819088 /nfs/dbraw/zinc/81/90/88/569819088.db2.gz GJVYHXULAHPFTM-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(Nc1ccc(C(=O)N2CCCC[C@H]2CCOC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000040151674 569819911 /nfs/dbraw/zinc/81/99/11/569819911.db2.gz INJVGYBTIWPQAQ-NRFANRHFSA-N 0 0 491.500 4.682 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 ZINC000102765711 569822868 /nfs/dbraw/zinc/82/28/68/569822868.db2.gz BZPAHXGGPZOEPF-XPWALMASSA-N 0 0 477.904 4.916 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102772002 569823385 /nfs/dbraw/zinc/82/33/85/569823385.db2.gz GWWBCAZAJVPJLP-PSELDJGJSA-N 0 0 485.565 4.722 50 5 JJBARN CCCCOc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000103140246 569833253 /nfs/dbraw/zinc/83/32/53/569833253.db2.gz YQAIIBRNBTWWED-UKILVPOCSA-N 0 0 484.512 4.556 50 5 JJBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)N[C@H](C)c4ccccc4)[C@H]3C2)cc1 ZINC000104914849 569846727 /nfs/dbraw/zinc/84/67/27/569846727.db2.gz JGYPXAFGRIVQNG-ZBKJKTKLSA-N 0 0 470.573 4.648 50 5 JJBARN O=C(C[C@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000110448684 569860848 /nfs/dbraw/zinc/86/08/48/569860848.db2.gz RIYJMCVLVWWQDS-QFIPXVFZSA-N 0 0 456.502 4.519 50 5 JJBARN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000227025653 570039657 /nfs/dbraw/zinc/03/96/57/570039657.db2.gz OFCILHBPDUWKEH-YTFSRNRJSA-N 0 0 477.904 4.862 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000229932807 570042530 /nfs/dbraw/zinc/04/25/30/570042530.db2.gz BOPVQJYHDXWSQO-BHDDXSALSA-N 0 0 463.877 4.608 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000229956536 570042563 /nfs/dbraw/zinc/04/25/63/570042563.db2.gz BZPAHXGGPZOEPF-YTFSRNRJSA-N 0 0 477.904 4.916 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000229956453 570042652 /nfs/dbraw/zinc/04/26/52/570042652.db2.gz TXRMFAGOPOCSLU-YTFSRNRJSA-N 0 0 477.904 4.916 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000245247500 570059408 /nfs/dbraw/zinc/05/94/08/570059408.db2.gz TXRMFAGOPOCSLU-DNVJHFABSA-N 0 0 477.904 4.916 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000245312044 570063718 /nfs/dbraw/zinc/06/37/18/570063718.db2.gz RYZYEFDVPIMKHC-UBFVSLLYSA-N 0 0 465.465 4.799 50 5 JJBARN CC[C@H](C)c1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000820396 193916840 /nfs/dbraw/zinc/91/68/40/193916840.db2.gz AHVXIXALYWIBIE-XDHUDOTRSA-N 0 0 471.513 4.954 50 5 JJBARN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1Br ZINC000000907402 193961309 /nfs/dbraw/zinc/96/13/09/193961309.db2.gz DRUGSASWSCOTPZ-UHFFFAOYSA-N 0 0 476.356 4.675 50 5 JJBARN C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O ZINC000000937722 193986047 /nfs/dbraw/zinc/98/60/47/193986047.db2.gz JEYCYPZVTWJZNU-LBPRGKRZSA-N 0 0 454.895 4.886 50 5 JJBARN Cc1ccccc1CN1c2ccc(Cl)cc2[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001070007 194015866 /nfs/dbraw/zinc/01/58/66/194015866.db2.gz HTYCPKMTXREPRT-DEOSSOPVSA-N 0 0 450.878 4.564 50 5 JJBARN CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001111833 194027974 /nfs/dbraw/zinc/02/79/74/194027974.db2.gz ADDQWUNDYDXFGE-UHFFFAOYSA-N 0 0 456.458 4.877 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 ZINC000001117725 194030912 /nfs/dbraw/zinc/03/09/12/194030912.db2.gz WMGZKLSOPNOBIG-GOSISDBHSA-N 0 0 467.547 4.514 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 ZINC000001145164 194046980 /nfs/dbraw/zinc/04/69/80/194046980.db2.gz JAGYUQGGSLVWBY-WOJGMQOQSA-N 0 0 498.289 4.719 50 5 JJBARN COc1cc(CO)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001146219 194047687 /nfs/dbraw/zinc/04/76/87/194047687.db2.gz KTOXGJLNOZJMFD-UHFFFAOYSA-N 0 0 469.153 4.511 50 5 JJBARN CCc1cccc(C)c1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 ZINC000001132024 194039916 /nfs/dbraw/zinc/03/99/16/194039916.db2.gz PKFZFOXRIMNRPG-UHFFFAOYSA-N 0 0 467.547 4.608 50 5 JJBARN CCc1cc2c(cc1OC(=O)c1ccc([N+](=O)[O-])cc1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001132494 194040270 /nfs/dbraw/zinc/04/02/70/194040270.db2.gz CUFZYZRIHCCTGT-UHFFFAOYSA-N 0 0 473.437 4.921 50 5 biogenic JJBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O ZINC000001135865 194041819 /nfs/dbraw/zinc/04/18/19/194041819.db2.gz XSBNVBPRXTXJGG-UHFFFAOYSA-N 0 0 470.359 4.771 50 5 JJBARN O=C1N/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 ZINC000001139286 194043906 /nfs/dbraw/zinc/04/39/06/194043906.db2.gz ZXFKYJLIMZHWME-YDZHTSKRSA-N 0 0 470.460 4.830 50 5 JJBARN O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl ZINC000001140953 194044720 /nfs/dbraw/zinc/04/47/20/194044720.db2.gz QAYZFBXFCJCSAR-UHFFFAOYSA-N 0 0 453.863 4.535 50 5 JJBARN O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001157087 194052904 /nfs/dbraw/zinc/05/29/04/194052904.db2.gz ABQDVVPBZKXKRV-UHFFFAOYSA-N 0 0 494.356 4.731 50 5 JJBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2c(F)cccc2Cl)cc1 ZINC000001161156 194054935 /nfs/dbraw/zinc/05/49/35/194054935.db2.gz HKJZRYSHDXWKGZ-UHFFFAOYSA-N 0 0 491.928 4.525 50 5 JJBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cc(Cl)cc(Cl)c1 ZINC000001194179 194066823 /nfs/dbraw/zinc/06/68/23/194066823.db2.gz NDGQRFWRCKNOKH-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000001208964 194071019 /nfs/dbraw/zinc/07/10/19/194071019.db2.gz BVLHPYVDZGXOQK-UHFFFAOYSA-N 0 0 480.274 4.719 50 5 JJBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000001309976 194083237 /nfs/dbraw/zinc/08/32/37/194083237.db2.gz PXHONWOZFSBZBO-OAQYLSRUSA-N 0 0 486.347 4.897 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1CCc1ccccc1 ZINC000001799334 194142434 /nfs/dbraw/zinc/14/24/34/194142434.db2.gz ZAJFRLNQQVNRHC-UHFFFAOYSA-N 0 0 493.566 4.922 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(-c2ccccc2)cc1 ZINC000001799328 194142445 /nfs/dbraw/zinc/14/24/45/194142445.db2.gz FPIIOFHLGLTAKW-UHFFFAOYSA-N 0 0 465.512 4.803 50 5 JJBARN CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OCC ZINC000001807847 194144145 /nfs/dbraw/zinc/14/41/45/194144145.db2.gz ZSSLAYYKBZONOL-YVLHZVERSA-N 0 0 458.854 4.697 50 5 JJBARN Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3)sc2c1 ZINC000001807584 194144192 /nfs/dbraw/zinc/14/41/92/194144192.db2.gz XHTFDGCLTXMYRV-UHFFFAOYSA-N 0 0 486.509 4.805 50 5 JJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O ZINC000001880367 194151944 /nfs/dbraw/zinc/15/19/44/194151944.db2.gz ZTQJOJLRIZZMEJ-JOCHJYFZSA-N 0 0 450.491 4.678 50 5 JJBARN O=C1CN(C2CCCCCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001900461 194153983 /nfs/dbraw/zinc/15/39/83/194153983.db2.gz TVIAZTZYEVPNEV-RPLLCQBOSA-N 0 0 486.572 4.874 50 5 biogenic JJBARN O=C1CN(C2CCCCCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001900463 194153999 /nfs/dbraw/zinc/15/39/99/194153999.db2.gz TVIAZTZYEVPNEV-IGKIAQTJSA-N 0 0 486.572 4.874 50 5 biogenic JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1ccccc1)CC2 ZINC000002980104 194193084 /nfs/dbraw/zinc/19/30/84/194193084.db2.gz XECHHEJIPKHIBE-QFIPXVFZSA-N 0 0 463.490 4.822 50 5 JJBARN CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000003006691 194201673 /nfs/dbraw/zinc/20/16/73/194201673.db2.gz HOYQZHLKRYLZQB-DEOSSOPVSA-N 0 0 476.529 4.993 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000002993131 194196965 /nfs/dbraw/zinc/19/69/65/194196965.db2.gz MWFVAEGVYQTXFW-HHHXNRCGSA-N 0 0 452.466 4.755 50 5 JJBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003000724 194198851 /nfs/dbraw/zinc/19/88/51/194198851.db2.gz IAGCSCBOJBXDGK-UHFFFAOYSA-N 0 0 457.486 4.626 50 5 JJBARN COc1ccccc1OC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000003005758 194200648 /nfs/dbraw/zinc/20/06/48/194200648.db2.gz MZZNOOPNEDBZCU-QFIPXVFZSA-N 0 0 492.528 4.748 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)[C@H](C)Oc1ccccc1)CC2 ZINC000003006343 194200951 /nfs/dbraw/zinc/20/09/51/194200951.db2.gz DIPYFEWUTOKCHZ-MHECFPHRSA-N 0 0 492.528 4.584 50 5 JJBARN O=C(NCCc1ccccc1Cl)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000003020496 194208471 /nfs/dbraw/zinc/20/84/71/194208471.db2.gz DJSMDPTYNFVOLC-UHFFFAOYSA-N 0 0 479.341 4.707 50 5 JJBARN O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000003020406 194208547 /nfs/dbraw/zinc/20/85/47/194208547.db2.gz VPXUTOKDPLGLED-UHFFFAOYSA-N 0 0 455.486 4.987 50 5 JJBARN CC(Cl)(Cl)C(=O)n1c2ccc3ccccc3c2cc(-c2nnc3n2CCCCC3)c1=O ZINC000003192242 194237152 /nfs/dbraw/zinc/23/71/52/194237152.db2.gz SHBKBLUEQNMHNP-UHFFFAOYSA-N 0 0 455.345 4.974 50 5 JJBARN COc1ccccc1NC(=S)N[C@@H](NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003212766 194239806 /nfs/dbraw/zinc/23/98/06/194239806.db2.gz LNALKZXMONTYPK-AWEZNQCLSA-N 0 0 481.814 4.883 50 5 JJBARN CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)s1 ZINC000003254780 194252818 /nfs/dbraw/zinc/25/28/18/194252818.db2.gz HSJIYEFAJAEARR-GFCCVEGCSA-N 0 0 475.552 4.717 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000003255893 194253170 /nfs/dbraw/zinc/25/31/70/194253170.db2.gz XQQGWAGTIVVJRD-UHFFFAOYSA-N 0 0 474.395 4.856 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003256512 194253447 /nfs/dbraw/zinc/25/34/47/194253447.db2.gz ZVSCXRDUUOVOPB-UHFFFAOYSA-N 0 0 478.358 4.687 50 5 JJBARN COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1Cl ZINC000003261144 194255298 /nfs/dbraw/zinc/25/52/98/194255298.db2.gz ZYLHLTCNSPLBRY-UHFFFAOYSA-N 0 0 455.275 4.920 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1[N+](=O)[O-] ZINC000003276194 194260255 /nfs/dbraw/zinc/26/02/55/194260255.db2.gz YYYPQCPBRVOILO-UHFFFAOYSA-N 0 0 472.939 4.904 50 5 JJBARN Cc1cccc(-n2c(=O)c3ccccc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000003280801 194262021 /nfs/dbraw/zinc/26/20/21/194262021.db2.gz KHAQKNNGLRCJAS-UHFFFAOYSA-N 0 0 461.499 4.761 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C ZINC000003302753 194273544 /nfs/dbraw/zinc/27/35/44/194273544.db2.gz OMCQBPVBCJZDFR-MRXNPFEDSA-N 0 0 490.541 4.730 50 5 JJBARN CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc([N+](=O)[O-])s1 ZINC000003305540 194274595 /nfs/dbraw/zinc/27/45/95/194274595.db2.gz QEXVPUGYPPSDGJ-UHFFFAOYSA-N 0 0 462.505 4.831 50 5 JJBARN COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2Cc2ccco2)cc1 ZINC000003346428 194293384 /nfs/dbraw/zinc/29/33/84/194293384.db2.gz MDPMPXFBCOTBHE-UHFFFAOYSA-N 0 0 480.502 4.662 50 5 JJBARN COc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cs1 ZINC000003407707 194314341 /nfs/dbraw/zinc/31/43/41/194314341.db2.gz ZXSIBJMJYTUBFB-UHFFFAOYSA-N 0 0 493.497 4.858 50 5 JJBARN Cc1c(C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cccc1[N+](=O)[O-] ZINC000003447928 194327909 /nfs/dbraw/zinc/32/79/09/194327909.db2.gz ADEDQVXEELRDJN-OAQYLSRUSA-N 0 0 488.949 4.823 50 5 JJBARN Cc1ccc(-c2cc(NC(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)n(-c3ccccc3)n2)cc1 ZINC000003448877 194328123 /nfs/dbraw/zinc/32/81/23/194328123.db2.gz DOOBVDWXXNUANP-UHFFFAOYSA-N 0 0 470.485 4.860 50 5 JJBARN O=C(Oc1cccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000003463986 194330704 /nfs/dbraw/zinc/33/07/04/194330704.db2.gz KXHRKTLDOJQCMF-JAIQZWGSSA-N 0 0 493.269 4.921 50 5 JJBARN Cc1ccccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1 ZINC000003536645 194336359 /nfs/dbraw/zinc/33/63/59/194336359.db2.gz CNFAWXNEXRJLAP-UHFFFAOYSA-N 0 0 461.503 4.705 50 5 JJBARN CSc1cccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)c1 ZINC000003587818 194339627 /nfs/dbraw/zinc/33/96/27/194339627.db2.gz KPVQRZDFLZJYMI-UHFFFAOYSA-N 0 0 455.517 4.662 50 5 aggregator JJBARN COc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(c23)n(C)c(=O)n(C)c4=O)cc1 ZINC000003644486 194347987 /nfs/dbraw/zinc/34/79/87/194347987.db2.gz QHKOVSJFHAWXNC-UHFFFAOYSA-N 0 0 476.536 4.689 50 5 JJBARN Cc1ccc(-c2nc3ccccc3n3c(-c4cccc(C)c4)c4c(c23)n(C)c(=O)n(C)c4=O)cc1 ZINC000003644489 194348047 /nfs/dbraw/zinc/34/80/47/194348047.db2.gz YPUYPBAMBGNNCF-UHFFFAOYSA-N 0 0 460.537 4.989 50 5 JJBARN O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000004088165 194376528 /nfs/dbraw/zinc/37/65/28/194376528.db2.gz NXQHIKJXLARFSJ-UHFFFAOYSA-N 0 0 450.501 4.704 50 5 JJBARN CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000006135610 194413739 /nfs/dbraw/zinc/41/37/39/194413739.db2.gz IPGXHUOOSKAULN-UHFFFAOYSA-N 0 0 480.472 4.568 50 5 JJBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccccc1 ZINC000009076243 194521868 /nfs/dbraw/zinc/52/18/68/194521868.db2.gz JIYICJPGEQZOSV-JXMROGBWSA-N 0 0 485.237 4.662 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2[N+](=O)[O-])S1 ZINC000009076512 194522231 /nfs/dbraw/zinc/52/22/31/194522231.db2.gz BVECPVKRONHYTF-JOCHJYFZSA-N 0 0 484.559 4.710 50 5 JJBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009190286 194585724 /nfs/dbraw/zinc/58/57/24/194585724.db2.gz DTQUSSYQULWVOD-UHFFFAOYSA-N 0 0 464.478 4.691 50 5 JJBARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21 ZINC000009254854 194639039 /nfs/dbraw/zinc/63/90/39/194639039.db2.gz NKHTWFBHYFXVNU-UHFFFAOYSA-N 0 0 456.454 4.726 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009281602 194654919 /nfs/dbraw/zinc/65/49/19/194654919.db2.gz ZVCZCKLSNDIVET-DEOSSOPVSA-N 0 0 470.481 4.806 50 5 JJBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccccc1 ZINC000009335255 194696563 /nfs/dbraw/zinc/69/65/63/194696563.db2.gz IUTRFORXVAKGFC-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O ZINC000009591817 194789673 /nfs/dbraw/zinc/78/96/73/194789673.db2.gz BKEJMKBDKIRWIE-UHFFFAOYSA-N 0 0 470.268 4.755 50 5 JJBARN CCNc1ccc(C(=O)O[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000009636244 194839564 /nfs/dbraw/zinc/83/95/64/194839564.db2.gz PQOBYZHOSWOPHS-HSZRJFAPSA-N 0 0 461.474 4.766 50 5 JJBARN O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009742603 194936554 /nfs/dbraw/zinc/93/65/54/194936554.db2.gz FTFGMMOTRQSYGA-UHFFFAOYSA-N 0 0 496.570 4.815 50 5 JJBARN COc1ccc(S(=O)(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1[N+](=O)[O-] ZINC000009867487 195004487 /nfs/dbraw/zinc/00/44/87/195004487.db2.gz ALXFNRMYNQQRPU-UHFFFAOYSA-N 0 0 455.517 4.605 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 ZINC000009849953 194993976 /nfs/dbraw/zinc/99/39/76/194993976.db2.gz WTQWLIKGJYLMQW-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000009891963 195015646 /nfs/dbraw/zinc/01/56/46/195015646.db2.gz WKKKYOKJOUDOKS-UHFFFAOYSA-N 0 0 488.588 4.999 50 5 JJBARN O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009891962 195015656 /nfs/dbraw/zinc/01/56/56/195015656.db2.gz SCCYTPOGGJKLCM-UHFFFAOYSA-N 0 0 460.578 4.794 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H](c3nccn3C)c3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009914953 195022896 /nfs/dbraw/zinc/02/28/96/195022896.db2.gz XUHLSIZMWISTJB-XMMPIXPASA-N 0 0 491.573 4.947 50 5 JJBARN O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009882431 195010479 /nfs/dbraw/zinc/01/04/79/195010479.db2.gz HCODNTALRCSBDM-UHFFFAOYSA-N 0 0 465.940 4.912 50 5 JJBARN Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000009883106 195011433 /nfs/dbraw/zinc/01/14/33/195011433.db2.gz XZQRKPXTVDWAAQ-KRWDZBQOSA-N 0 0 487.969 4.725 50 5 JJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC000009956887 195036867 /nfs/dbraw/zinc/03/68/67/195036867.db2.gz NPCVHWDBZZCNAI-KDYSTLNUSA-N 0 0 489.524 4.719 50 5 JJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC000009956905 195036881 /nfs/dbraw/zinc/03/68/81/195036881.db2.gz NPCVHWDBZZCNAI-ZBLYBZFDSA-N 0 0 489.524 4.719 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1[N+](=O)[O-] ZINC000012604447 195049317 /nfs/dbraw/zinc/04/93/17/195049317.db2.gz FPUHDAXTXNJWTR-UHFFFAOYSA-N 0 0 460.368 4.548 50 5 JJBARN COc1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c([N+](=O)[O-])cc1OC(F)F ZINC000012609851 195053766 /nfs/dbraw/zinc/05/37/66/195053766.db2.gz DBXSNBNKJKWSRK-UHFFFAOYSA-N 0 0 472.448 4.996 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012621590 195057065 /nfs/dbraw/zinc/05/70/65/195057065.db2.gz XIEKDBPUQPMUKR-UHFFFAOYSA-N 0 0 460.368 4.548 50 5 JJBARN O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000012623479 195058055 /nfs/dbraw/zinc/05/80/55/195058055.db2.gz NWKUDXCGJBYMFB-UHFFFAOYSA-N 0 0 458.829 4.762 50 5 JJBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1 ZINC000012632077 195064362 /nfs/dbraw/zinc/06/43/62/195064362.db2.gz HEAOFQZEURRIHZ-NYORXONMSA-N 0 0 483.609 4.567 50 5 JJBARN C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCCOc1ccc(Br)cc1 ZINC000012659987 195079795 /nfs/dbraw/zinc/07/97/95/195079795.db2.gz NNXFIZZEQJAZEX-LLVKDONJSA-N 0 0 477.233 4.799 50 5 JJBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012804046 195140878 /nfs/dbraw/zinc/14/08/78/195140878.db2.gz ADBIRPUPOTYUPV-MDWZMJQESA-N 0 0 474.498 4.704 50 5 JJBARN CCn1ncc(C2=NO[C@@H](C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)C2)c1C ZINC000012849262 195153760 /nfs/dbraw/zinc/15/37/60/195153760.db2.gz PDHKFDSGGQZPTL-OAQYLSRUSA-N 0 0 469.885 4.697 50 5 JJBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000012858892 195158787 /nfs/dbraw/zinc/15/87/87/195158787.db2.gz GRDGILFQUOLSQN-UHFFFAOYSA-N 0 0 478.524 4.707 50 5 JJBARN CCCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-] ZINC000020684525 195204880 /nfs/dbraw/zinc/20/48/80/195204880.db2.gz TUUHJBDCMQVPNF-UHFFFAOYSA-N 0 0 459.509 4.647 50 5 JJBARN CC(=O)OCCCNc1cc(Sc2c(Cl)cccc2Cl)c2nonc2c1[N+](=O)[O-] ZINC000020684606 195204907 /nfs/dbraw/zinc/20/49/07/195204907.db2.gz OZFVFYJMDFOYAV-UHFFFAOYSA-N 0 0 457.295 4.954 50 5 JJBARN CCC(=O)OCCNc1cc(Sc2c(Cl)cccc2Cl)c2nonc2c1[N+](=O)[O-] ZINC000020684557 195204923 /nfs/dbraw/zinc/20/49/23/195204923.db2.gz FKIUEALURWQINY-UHFFFAOYSA-N 0 0 457.295 4.954 50 5 JJBARN COc1ccccc1N1CCN(c2ccc(-c3nc(-c4cccc(C)c4)no3)cc2[N+](=O)[O-])CC1 ZINC000020897666 195239996 /nfs/dbraw/zinc/23/99/96/195239996.db2.gz WWFYDPHXRZJOJT-UHFFFAOYSA-N 0 0 471.517 4.955 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000021092827 195275115 /nfs/dbraw/zinc/27/51/15/195275115.db2.gz UBTTZVGDGYDJDL-HSZRJFAPSA-N 0 0 464.865 4.740 50 5 JJBARN CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)nc1C ZINC000021907430 195329285 /nfs/dbraw/zinc/32/92/85/195329285.db2.gz MNNYSACBQNODRO-UHFFFAOYSA-N 0 0 473.482 4.531 50 5 JJBARN Cc1ccc(-c2nc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)sc2-c2ccc(C)cc2)cc1 ZINC000058135400 195365698 /nfs/dbraw/zinc/36/56/98/195365698.db2.gz FVQMKUGLXVXLAO-UHFFFAOYSA-N 0 0 460.515 4.803 50 5 JJBARN C[C@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353311 195421000 /nfs/dbraw/zinc/42/10/00/195421000.db2.gz RUIJVPDUMGSQLE-CQSZACIVSA-N 0 0 474.348 4.599 50 5 JJBARN CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096276976 130016475 /nfs/dbraw/zinc/01/64/75/130016475.db2.gz OEOQSYZTFGPRLE-UHFFFAOYSA-N 0 0 458.902 4.548 50 5 JJBARN CC(C)C1=NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2N1c1ccccc1 ZINC000096293382 130047438 /nfs/dbraw/zinc/04/74/38/130047438.db2.gz WJKNCFDVRHOPLR-UHFFFAOYSA-N 0 0 464.503 4.742 50 5 JJBARN Cc1nc(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316912 130059549 /nfs/dbraw/zinc/05/95/49/130059549.db2.gz BLWSKUVEBDJWMB-UHFFFAOYSA-N 0 0 491.979 4.777 50 5 JJBARN CCc1nc(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317936 130063219 /nfs/dbraw/zinc/06/32/19/130063219.db2.gz UYCCGHFDHYRDCO-UHFFFAOYSA-N 0 0 479.606 4.685 50 5 JJBARN CC(C)N(C)c1nc(-c2ccccc2)nc2c1CN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2 ZINC000016566579 519634602 /nfs/dbraw/zinc/63/46/02/519634602.db2.gz OWZMOWLQMURBHG-UHFFFAOYSA-N 0 0 465.941 4.748 50 5 JJBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000033074077 519900972 /nfs/dbraw/zinc/90/09/72/519900972.db2.gz BOUANKFDYHGMSC-UHFFFAOYSA-N 0 0 488.569 4.785 50 5 JJBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(F)c1)c2=O ZINC000033077554 519901061 /nfs/dbraw/zinc/90/10/61/519901061.db2.gz LNYAJPKUMQZISK-UHFFFAOYSA-N 0 0 492.532 4.865 50 5 JJBARN CCOC(=O)C1=C(C)N(Cc2cccc([N+](=O)[O-])c2)C(=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000037574857 520477173 /nfs/dbraw/zinc/47/71/73/520477173.db2.gz KHAICTNHEZNBCY-GOSISDBHSA-N 0 0 462.424 4.967 50 5 JJBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC)c3=O)cc1 ZINC000002420378 520720879 /nfs/dbraw/zinc/72/08/79/520720879.db2.gz SSVZYFSYYJJZTK-UHFFFAOYSA-N 0 0 469.545 4.959 50 5 JJBARN CCOC(=O)COc1ccc2c(-c3cc4c(ccc5ccccc54)oc3=O)cc(=O)oc2c1C ZINC000002118285 520806165 /nfs/dbraw/zinc/80/61/65/520806165.db2.gz UYANOAGNNHKIAJ-UHFFFAOYSA-N 0 0 456.450 4.970 50 5 biogenic JJBARN CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OCC ZINC000002636368 520921939 /nfs/dbraw/zinc/92/19/39/520921939.db2.gz QRXLVBCYZQODQI-CQSZACIVSA-N 0 0 485.518 4.700 50 5 JJBARN CCCCn1c(=O)nc2n(-c3ccc(Br)cc3)c3cccc(Cl)c3cc-2c1=O ZINC000002214470 521359118 /nfs/dbraw/zinc/35/91/18/521359118.db2.gz MIIFWADPBKWOLY-UHFFFAOYSA-N 0 0 458.743 4.868 50 5 JJBARN CCN1C(=S)N[C@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OC(C)C)=C1C ZINC000016609920 521542349 /nfs/dbraw/zinc/54/23/49/521542349.db2.gz BOALMJOFYQENOQ-JOCHJYFZSA-N 0 0 496.589 4.632 50 5 JJBARN CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002094333 521859444 /nfs/dbraw/zinc/85/94/44/521859444.db2.gz YJBXMXYLVLSDFT-BXKMTCNYSA-N 0 0 479.554 4.553 50 5 JJBARN COc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000017320599 522126142 /nfs/dbraw/zinc/12/61/42/522126142.db2.gz DQOWIZRPIWGKRZ-UHFFFAOYSA-N 0 0 456.838 4.708 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c(=O)n1C[C@H]1CCCO1 ZINC000006150878 522469068 /nfs/dbraw/zinc/46/90/68/522469068.db2.gz BYHARZCYYFPGNT-MRXNPFEDSA-N 0 0 489.963 4.687 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br ZINC000016045550 522982342 /nfs/dbraw/zinc/98/23/42/522982342.db2.gz FMMWCAQUDUBDIM-VIFPVBQESA-N 0 0 474.105 4.534 50 5 JJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214673 523229014 /nfs/dbraw/zinc/22/90/14/523229014.db2.gz UQUNKHCLXLHUIZ-QZTJIDSGSA-N 0 0 457.943 4.862 50 5 JJBARN COc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC ZINC000002733437 523247534 /nfs/dbraw/zinc/24/75/34/523247534.db2.gz JUBJWRUXRJPTRK-UHFFFAOYSA-N 0 0 499.911 4.515 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)c([N+](=O)[O-])c4)cs3)n2C)cc1 ZINC000002838601 523263362 /nfs/dbraw/zinc/26/33/62/523263362.db2.gz VMQJMTMGAABOEW-UHFFFAOYSA-N 0 0 496.574 4.562 50 5 JJBARN COP(=O)(OC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1Cl ZINC000016753849 523308936 /nfs/dbraw/zinc/30/89/36/523308936.db2.gz MRAFSIORHDJEDQ-UHFFFAOYSA-N 0 0 451.803 4.550 50 5 JJBARN COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036099485 523879534 /nfs/dbraw/zinc/87/95/34/523879534.db2.gz MAELGRJYCNVOHT-NLFFAJNJSA-N 0 0 461.474 4.863 50 5 JJBARN COc1ccc(CN(C)c2ccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)cc2[N+](=O)[O-])cc1 ZINC000008586983 524011147 /nfs/dbraw/zinc/01/11/47/524011147.db2.gz BDJOVZVFLVXINM-UHFFFAOYSA-N 0 0 476.489 4.974 50 5 aggregator JJBARN Cc1cc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc([N+](=O)[O-])c(C)c3)CC(C)(C)C2)ccc1[N+](=O)[O-] ZINC000008444373 524094705 /nfs/dbraw/zinc/09/47/05/524094705.db2.gz NQBMQEALBCMZJN-IBVKSMDESA-N 0 0 496.564 4.865 50 5 JJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002399719 524097856 /nfs/dbraw/zinc/09/78/56/524097856.db2.gz IVPIOAAJZGYLQR-FQEVSTJZSA-N 0 0 476.514 4.809 50 5 JJBARN COc1ccccc1-n1c(=O)c2c3c(sc2nc1SCCn1c(C)ncc1[N+](=O)[O-])CCCC3 ZINC000012520167 524298451 /nfs/dbraw/zinc/29/84/51/524298451.db2.gz AHXZAVIAQOPQOT-UHFFFAOYSA-N 0 0 497.602 4.540 50 5 JJBARN Cc1ccc(CNC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000002836542 524510461 /nfs/dbraw/zinc/51/04/61/524510461.db2.gz CXOAJXSOFXDNKB-UHFFFAOYSA-N 0 0 473.558 4.619 50 5 JJBARN COc1ccccc1[C@@H](C)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012517401 524716823 /nfs/dbraw/zinc/71/68/23/524716823.db2.gz HEULVIWUKAKQCC-CQSZACIVSA-N 0 0 451.445 4.716 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016399703 525239489 /nfs/dbraw/zinc/23/94/89/525239489.db2.gz HKGKKTTYIZRNNM-RTBURBONSA-N 0 0 498.967 4.786 50 5 JJBARN Cc1cc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)ccc1C(C)C ZINC000016383703 525362077 /nfs/dbraw/zinc/36/20/77/525362077.db2.gz DZIWERFAJSETTM-UHFFFAOYSA-N 0 0 466.357 4.681 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000016309766 525466382 /nfs/dbraw/zinc/46/63/82/525466382.db2.gz WEXRTXOAFBLIHK-UHFFFAOYSA-N 0 0 497.573 4.869 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4ccccc4c3)cc2C1=O ZINC000016247708 525567308 /nfs/dbraw/zinc/56/73/08/525567308.db2.gz KBPQPXTWKIXQEU-UHFFFAOYSA-N 0 0 494.459 4.897 50 5 JJBARN Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 ZINC000002911093 525661970 /nfs/dbraw/zinc/66/19/70/525661970.db2.gz XJIDUDAORQRXFP-UHFFFAOYSA-N 0 0 454.895 4.629 50 5 JJBARN Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OCc4ccccc4[N+](=O)[O-])c3n2)cc1 ZINC000021789053 525731241 /nfs/dbraw/zinc/73/12/41/525731241.db2.gz DHZYUIPWMUSKRX-UHFFFAOYSA-N 0 0 456.380 4.989 50 5 JJBARN COc1cccc(N([C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247763 526135441 /nfs/dbraw/zinc/13/54/41/526135441.db2.gz ADHMXKFFGUMQSW-MRXNPFEDSA-N 0 0 472.519 4.577 50 5 JJBARN Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001099236 526146625 /nfs/dbraw/zinc/14/66/25/526146625.db2.gz LYPOHEKOLBVSAJ-UHFFFAOYSA-N 0 0 457.822 4.650 50 5 JJBARN Cc1ccc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c1 ZINC000022564984 526242471 /nfs/dbraw/zinc/24/24/71/526242471.db2.gz AGUMIBFDSZCJBD-UHFFFAOYSA-N 0 0 458.474 4.800 50 5 JJBARN Cc1nc(-c2ccc(CCNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cc2)cs1 ZINC000014729767 526570182 /nfs/dbraw/zinc/57/01/82/526570182.db2.gz SERKPTGLKYKTDO-UHFFFAOYSA-N 0 0 453.567 4.946 50 5 JJBARN Cc1nc(-c2ccc([C@@H](C)Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)cc2)cs1 ZINC000024828476 526578517 /nfs/dbraw/zinc/57/85/17/526578517.db2.gz NLNWOAVASZIEFA-OAHLLOKOSA-N 0 0 472.592 4.984 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000043716726 526678495 /nfs/dbraw/zinc/67/84/95/526678495.db2.gz RCLIYRAWEGKYHJ-KIHHCIJBSA-N 0 0 499.910 4.647 50 5 JJBARN N=C1NC(=O)/C(=C\c2ccc(-c3c(Br)cc([N+](=O)[O-])cc3Br)o2)S1 ZINC000023128325 526839355 /nfs/dbraw/zinc/83/93/55/526839355.db2.gz UIFDGFIYDLUENB-VZUCSPMQSA-N 0 0 473.102 4.518 50 5 JJBARN O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)Nc1ccccc1Cl ZINC000044974445 526972884 /nfs/dbraw/zinc/97/28/84/526972884.db2.gz OUOYBPTUXZPHLU-UHFFFAOYSA-N 0 0 450.838 4.983 50 5 JJBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000020464705 527094724 /nfs/dbraw/zinc/09/47/24/527094724.db2.gz JAEHXPPVWIBBKR-UHFFFAOYSA-N 0 0 470.485 4.556 50 5 JJBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000020464711 527094854 /nfs/dbraw/zinc/09/48/54/527094854.db2.gz GDKRHYHPDZWNHT-UHFFFAOYSA-N 0 0 488.475 4.695 50 5 JJBARN Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)c1)C2=O ZINC000016266138 527159681 /nfs/dbraw/zinc/15/96/81/527159681.db2.gz GDEOIURCUKFKQJ-UHFFFAOYSA-N 0 0 467.437 4.609 50 5 JJBARN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000004119793 527459077 /nfs/dbraw/zinc/45/90/77/527459077.db2.gz CHLHJCVLWCHJMK-UHFFFAOYSA-N 0 0 452.458 4.731 50 5 JJBARN Cn1ncc(I)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 ZINC000000653294 553733950 /nfs/dbraw/zinc/73/39/50/553733950.db2.gz YFLHIBHZYOPCKP-UHFFFAOYSA-N 0 0 498.664 4.631 50 5 JJBARN O=C(Nc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000000657907 553737209 /nfs/dbraw/zinc/73/72/09/553737209.db2.gz XZEQIZPZHZZBSU-MOSHPQCFSA-N 0 0 466.291 4.767 50 5 JJBARN C[C@H](NC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)c1ccccc1 ZINC000000845324 553795984 /nfs/dbraw/zinc/79/59/84/553795984.db2.gz NJYPJCHUAJIDSN-ZDUSSCGKSA-N 0 0 455.396 4.814 50 5 JJBARN O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000000869843 553808157 /nfs/dbraw/zinc/80/81/57/553808157.db2.gz GLMMXFJMQWMVSB-UHFFFAOYSA-N 0 0 464.375 4.869 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nnc2-c2cccnc2)cc1 ZINC000000877863 553813961 /nfs/dbraw/zinc/81/39/61/553813961.db2.gz DFZIBTUBNWMVEL-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN O=C(CSc1nc2ccccc2s1)c1ccc(I)c([N+](=O)[O-])c1 ZINC000000973157 553888093 /nfs/dbraw/zinc/88/80/93/553888093.db2.gz FGOAUZKPIDRECH-UHFFFAOYSA-N 0 0 456.286 4.784 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000000991341 553895768 /nfs/dbraw/zinc/89/57/68/553895768.db2.gz ISGRRPDRGAJASB-UHFFFAOYSA-N 0 0 499.262 4.742 50 5 JJBARN C[C@H](OC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(Cl)c1 ZINC000001112647 553909736 /nfs/dbraw/zinc/90/97/36/553909736.db2.gz QRWNWXACTXMNID-AWEZNQCLSA-N 0 0 452.850 4.929 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000001175468 553926008 /nfs/dbraw/zinc/92/60/08/553926008.db2.gz FKVZAUFCRVXUGM-HXUWFJFHSA-N 0 0 484.295 4.748 50 5 JJBARN CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1 ZINC000001854497 553996717 /nfs/dbraw/zinc/99/67/17/553996717.db2.gz QITMVUBPPOGTOR-JCMHNJIXSA-N 0 0 488.525 4.713 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002072209 554022685 /nfs/dbraw/zinc/02/26/85/554022685.db2.gz VEKYRCPXXRQWCG-UHFFFAOYSA-N 0 0 453.476 4.564 50 5 JJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(-c2ccccc2OC)c3=O)cc1 ZINC000002220239 554100343 /nfs/dbraw/zinc/10/03/43/554100343.db2.gz VHMMNQVMEHCRQF-UHFFFAOYSA-N 0 0 491.551 4.852 50 5 JJBARN COC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCCC2)c3=O)cc1 ZINC000002235701 554107551 /nfs/dbraw/zinc/10/75/51/554107551.db2.gz HECCFRJUHHZNMT-UHFFFAOYSA-N 0 0 467.529 4.884 50 5 JJBARN COc1cccc(-c2c(=O)c(C)nn(-c3ccc(C)cc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002239303 554109118 /nfs/dbraw/zinc/10/91/18/554109118.db2.gz HQSWEQMNPUYXPP-UHFFFAOYSA-N 0 0 470.485 4.685 50 5 JJBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)c1 ZINC000002246721 554111837 /nfs/dbraw/zinc/11/18/37/554111837.db2.gz QWIINARYIHVXGT-UHFFFAOYSA-N 0 0 455.518 4.724 50 5 JJBARN COc1ccc(Cn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002248089 554113073 /nfs/dbraw/zinc/11/30/73/554113073.db2.gz ZIIHKKGQFPIFHZ-UHFFFAOYSA-N 0 0 456.418 4.520 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2Cl)cc1 ZINC000002324684 554148807 /nfs/dbraw/zinc/14/88/07/554148807.db2.gz VZXLAWVRICJXRT-UHFFFAOYSA-N 0 0 457.917 4.626 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(Cc2ccco2)c3=O)cc1 ZINC000002333022 554152348 /nfs/dbraw/zinc/15/23/48/554152348.db2.gz UUGXTWMAJYCMGQ-UHFFFAOYSA-N 0 0 493.523 4.664 50 5 JJBARN COc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002339775 554155635 /nfs/dbraw/zinc/15/56/35/554155635.db2.gz LUSJGGGCIISTPW-UHFFFAOYSA-N 0 0 484.512 4.994 50 5 JJBARN COc1ccc2c(c1)oc1nc(-c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c1c2=O ZINC000002353737 554162817 /nfs/dbraw/zinc/16/28/17/554162817.db2.gz UNOGTYXSTXFHFS-UHFFFAOYSA-N 0 0 489.325 4.989 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccco2)c3=O)cc1Cl ZINC000002366502 554168032 /nfs/dbraw/zinc/16/80/32/554168032.db2.gz 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CCOc1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)ccc1OC(F)F ZINC000002809396 554359324 /nfs/dbraw/zinc/35/93/24/554359324.db2.gz UQIRWNYVZXFCJX-UHFFFAOYSA-N 0 0 466.828 4.745 50 5 JJBARN CCCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000002823814 554365462 /nfs/dbraw/zinc/36/54/62/554365462.db2.gz VTQHHAWITAWTTO-HNNXBMFYSA-N 0 0 464.301 4.808 50 5 JJBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002845130 554375441 /nfs/dbraw/zinc/37/54/41/554375441.db2.gz ZOSQNTGFIPOKPP-UHFFFAOYSA-N 0 0 493.463 4.756 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1[N+](=O)[O-] ZINC000002879621 554401110 /nfs/dbraw/zinc/40/11/10/554401110.db2.gz MZYYADSEAJYZJT-UHFFFAOYSA-N 0 0 457.899 4.829 50 5 JJBARN COc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000002991212 554420604 /nfs/dbraw/zinc/42/06/04/554420604.db2.gz IXJHTUHZWWAJGB-UHFFFAOYSA-N 0 0 490.497 4.729 50 5 JJBARN 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4.771 50 5 JJBARN COC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000009612901 555447115 /nfs/dbraw/zinc/44/71/15/555447115.db2.gz CZRKRZOFBGYWSV-UHFFFAOYSA-N 0 0 485.301 4.677 50 5 JJBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009613218 555448545 /nfs/dbraw/zinc/44/85/45/555448545.db2.gz MCPZGTDQCOGOEW-HXUWFJFHSA-N 0 0 460.519 4.566 50 5 JJBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc5ccccc54)CC3)ccc2[N+](=O)[O-])n1 ZINC000009721013 555452991 /nfs/dbraw/zinc/45/29/91/555452991.db2.gz FEXUXOKBYRJQKS-UHFFFAOYSA-N 0 0 455.518 4.513 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 ZINC000009722874 555454345 /nfs/dbraw/zinc/45/43/45/555454345.db2.gz ZDNUBTMKRGAUCY-INIZCTEOSA-N 0 0 490.541 4.653 50 5 JJBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 ZINC000009618775 555455569 /nfs/dbraw/zinc/45/55/69/555455569.db2.gz ALNQIGKSTSHSAG-UHFFFAOYSA-N 0 0 474.498 4.988 50 5 JJBARN C[C@@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000013525960 555487243 /nfs/dbraw/zinc/48/72/43/555487243.db2.gz NSVIJPBQLIMCRI-ZIAGYGMSSA-N 0 0 498.479 4.557 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013540330 555488957 /nfs/dbraw/zinc/48/89/57/555488957.db2.gz WYCBNYHPRJBYPC-AALWMKDKSA-N 0 0 485.565 4.722 50 5 JJBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000013576938 555516447 /nfs/dbraw/zinc/51/64/47/555516447.db2.gz PODJUYNVRGDGAR-LJQANCHMSA-N 0 0 461.470 4.652 50 5 JJBARN CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013577022 555516867 /nfs/dbraw/zinc/51/68/67/555516867.db2.gz OGUOHVVCUVFGTJ-MRXNPFEDSA-N 0 0 473.547 4.512 50 5 JJBARN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000013591596 555526140 /nfs/dbraw/zinc/52/61/40/555526140.db2.gz AMHOVAYGVMIYSQ-LJQANCHMSA-N 0 0 475.497 4.693 50 5 JJBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)CC2)cc1 ZINC000009892179 555563271 /nfs/dbraw/zinc/56/32/71/555563271.db2.gz DGVTTWLQEISOOC-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN Cn1cnnc1Sc1ccc([N+](=O)[O-])c(-n2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)c1 ZINC000009971839 555570551 /nfs/dbraw/zinc/57/05/51/555570551.db2.gz KQDHIJRNTAUZDV-UHFFFAOYSA-N 0 0 490.932 4.894 50 5 JJBARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000013689749 555583458 /nfs/dbraw/zinc/58/34/58/555583458.db2.gz RKCPGGHAUZDUES-UAFMIMERSA-N 0 0 456.340 4.566 50 5 JJBARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000013689751 555583537 /nfs/dbraw/zinc/58/35/37/555583537.db2.gz RKCPGGHAUZDUES-IYWMVGAKSA-N 0 0 456.340 4.566 50 5 JJBARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009987650 555586344 /nfs/dbraw/zinc/58/63/44/555586344.db2.gz NWZAWFLQEKFRNB-SNVBAGLBSA-N 0 0 452.323 4.816 50 5 JJBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000013712779 555590242 /nfs/dbraw/zinc/59/02/42/555590242.db2.gz GWEHJIKEJYBUST-UHFFFAOYSA-N 0 0 469.545 4.960 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])n2CC(C)C)cc1 ZINC000010021548 555596793 /nfs/dbraw/zinc/59/67/93/555596793.db2.gz NUPFOKNIFRHYNN-UHFFFAOYSA-N 0 0 469.567 4.866 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060300 555612651 /nfs/dbraw/zinc/61/26/51/555612651.db2.gz NATOKUDHFORUJM-DHIUTWEWSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060410 555613172 /nfs/dbraw/zinc/61/31/72/555613172.db2.gz CURHWWJWBBIZPA-FCHUYYIVSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060441 555613498 /nfs/dbraw/zinc/61/34/98/555613498.db2.gz LTMYNOCFVHSBAD-GOTSBHOMSA-N 0 0 469.501 4.885 50 5 JJBARN O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2n1-c1ccccc1 ZINC000020057554 555620341 /nfs/dbraw/zinc/62/03/41/555620341.db2.gz IECFNCXEFOEZSZ-UHFFFAOYSA-N 0 0 474.948 4.875 50 5 JJBARN O=c1n(Cc2ccc(F)cc2)c2cc([N+](=O)[O-])c(N3CCCC3)cc2n1Cc1ccc(F)cc1 ZINC000020059015 555622276 /nfs/dbraw/zinc/62/22/76/555622276.db2.gz SRWJLQJEESEXNJ-UHFFFAOYSA-N 0 0 464.472 4.686 50 5 JJBARN COc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013856561 555634993 /nfs/dbraw/zinc/63/49/93/555634993.db2.gz KRGAAHKJDQVBRF-UHFFFAOYSA-N 0 0 492.484 4.931 50 5 JJBARN COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1[N+](=O)[O-] ZINC000013880580 555639042 /nfs/dbraw/zinc/63/90/42/555639042.db2.gz OMCHKABKHRZGIF-UHFFFAOYSA-N 0 0 481.578 4.776 50 5 JJBARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1 ZINC000010220633 555653810 /nfs/dbraw/zinc/65/38/10/555653810.db2.gz PXVGYYCTSKIJJQ-UHFFFAOYSA-N 0 0 492.604 4.595 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1 ZINC000020116352 555653953 /nfs/dbraw/zinc/65/39/53/555653953.db2.gz ZWAPOABLNMOQLK-UHFFFAOYSA-N 0 0 465.466 4.708 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(C)cc3C)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020134027 555658504 /nfs/dbraw/zinc/65/85/04/555658504.db2.gz FIOHHHDNJSDHFS-NRFANRHFSA-N 0 0 479.562 4.947 50 5 JJBARN CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCCCC4)cc1 ZINC000020152594 555670540 /nfs/dbraw/zinc/67/05/40/555670540.db2.gz VXTXXJHITCLXRG-UHFFFAOYSA-N 0 0 491.569 4.838 50 5 JJBARN CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000014137579 555704730 /nfs/dbraw/zinc/70/47/30/555704730.db2.gz MTWKEQWXFGFJKR-UHFFFAOYSA-N 0 0 456.476 4.770 50 5 JJBARN CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)c1 ZINC000014409676 555809796 /nfs/dbraw/zinc/80/97/96/555809796.db2.gz BQWNVMNFHUVBRO-UHFFFAOYSA-N 0 0 473.514 4.776 50 5 JJBARN CCOc1ccc([C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1OC ZINC000020561356 555812157 /nfs/dbraw/zinc/81/21/57/555812157.db2.gz TUVKIKPGBYVDHC-JOCHJYFZSA-N 0 0 475.501 4.728 50 5 JJBARN CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Oc3ccccc3[N+](=O)[O-])c2c1C ZINC000015205241 555884204 /nfs/dbraw/zinc/88/42/04/555884204.db2.gz SEKIPXXFSPMIFF-UHFFFAOYSA-N 0 0 456.524 4.863 50 5 JJBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000015603503 555918111 /nfs/dbraw/zinc/91/81/11/555918111.db2.gz BNTXGWSKRFVWFX-KRWDZBQOSA-N 0 0 465.428 4.551 50 5 JJBARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000012360378 555957163 /nfs/dbraw/zinc/95/71/63/555957163.db2.gz DIDITKPFIVUZGZ-UHFFFAOYSA-N 0 0 461.499 4.730 50 5 JJBARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 ZINC000012539437 556012528 /nfs/dbraw/zinc/01/25/28/556012528.db2.gz KCGSLHSCTVPHIQ-UHFFFAOYSA-N 0 0 457.442 4.614 50 5 JJBARN CCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OCC)c1OCC ZINC000015835745 556020714 /nfs/dbraw/zinc/02/07/14/556020714.db2.gz RKKAQEXLBSFGOJ-UHFFFAOYSA-N 0 0 467.931 4.571 50 5 JJBARN COc1ccc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)cc1F ZINC000023274488 556037652 /nfs/dbraw/zinc/03/76/52/556037652.db2.gz PAMZWJYZNAZVKX-UHFFFAOYSA-N 0 0 462.480 4.698 50 5 JJBARN O=[N+]([O-])c1cc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1 ZINC000023336637 556046906 /nfs/dbraw/zinc/04/69/06/556046906.db2.gz FPZUJKIDYZMHJG-DEOSSOPVSA-N 0 0 473.545 4.858 50 5 JJBARN O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012563124 556058097 /nfs/dbraw/zinc/05/80/97/556058097.db2.gz NSSFKJHSVQVNQF-UHFFFAOYSA-N 0 0 475.332 4.838 50 5 JJBARN COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012566580 556064718 /nfs/dbraw/zinc/06/47/18/556064718.db2.gz HVQUHLDEAHQTHV-AWEZNQCLSA-N 0 0 475.929 4.597 50 5 JJBARN O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccccc1[N+](=O)[O-] ZINC000012580914 556079110 /nfs/dbraw/zinc/07/91/10/556079110.db2.gz YKTYTTQLJWMVLF-UHFFFAOYSA-N 0 0 487.512 4.581 50 5 JJBARN O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000012580814 556079174 /nfs/dbraw/zinc/07/91/74/556079174.db2.gz YUNSWRPWRCTVDJ-UHFFFAOYSA-N 0 0 487.512 4.581 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012586818 556083945 /nfs/dbraw/zinc/08/39/45/556083945.db2.gz ANMIAWKKVFJPMV-UHFFFAOYSA-N 0 0 452.461 4.812 50 5 JJBARN CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000012588687 556085355 /nfs/dbraw/zinc/08/53/55/556085355.db2.gz PGAMUHDCNQXMGX-UHFFFAOYSA-N 0 0 490.541 4.732 50 5 JJBARN CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1 ZINC000015991803 556102550 /nfs/dbraw/zinc/10/25/50/556102550.db2.gz ICFYEDTZZNFYRL-UHFFFAOYSA-N 0 0 465.535 4.532 50 5 JJBARN COc1ccc(C2=N/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1[N+](=O)[O-] ZINC000023936275 556102689 /nfs/dbraw/zinc/10/26/89/556102689.db2.gz ZJUGDFDTRUEBBD-LFIBNONCSA-N 0 0 469.247 4.970 50 5 JJBARN Cc1sc2nc3c4ccccc4c(NCc4ccccc4CN4CCOCC4)nn3c(=O)c2c1C ZINC000023983011 556110692 /nfs/dbraw/zinc/11/06/92/556110692.db2.gz XDYHPXOKJLCFIR-UHFFFAOYSA-N 0 0 485.613 4.519 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1 ZINC000016039435 556121182 /nfs/dbraw/zinc/12/11/82/556121182.db2.gz RCLIYRAWEGKYHJ-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 ZINC000016115816 556126621 /nfs/dbraw/zinc/12/66/21/556126621.db2.gz LJRSIHJVLQJPMD-WQRHYEAKSA-N 0 0 453.838 4.610 50 5 JJBARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000024799324 556155846 /nfs/dbraw/zinc/15/58/46/556155846.db2.gz VMKRHEHZMIVCJU-UHFFFAOYSA-N 0 0 479.295 4.967 50 5 JJBARN COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1 ZINC000016953555 556184076 /nfs/dbraw/zinc/18/40/76/556184076.db2.gz JUKPVYUEGVPJDR-JOCHJYFZSA-N 0 0 463.515 4.812 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)CC2 ZINC000012995267 556187770 /nfs/dbraw/zinc/18/77/70/556187770.db2.gz UCKZBUVLIVOHHG-XMMPIXPASA-N 0 0 467.547 4.568 50 5 JJBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])CC2 ZINC000012998061 556190586 /nfs/dbraw/zinc/19/05/86/556190586.db2.gz XSQFXIGBEXBVEF-SANMLTNESA-N 0 0 461.518 4.507 50 5 JJBARN O=C(Nc1cccc(Cn2ccnc2)c1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025172314 556202391 /nfs/dbraw/zinc/20/23/91/556202391.db2.gz YRAKMYFYQUKAIS-UHFFFAOYSA-N 0 0 473.455 4.714 50 5 JJBARN Cc1cc(C(=O)COC(=O)[C@@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1nccs1 ZINC000013017578 556209629 /nfs/dbraw/zinc/20/96/29/556209629.db2.gz GYROREHKNCDHSJ-GFCCVEGCSA-N 0 0 496.467 4.704 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1S(=O)(=O)c1ccc(C)cc1 ZINC000017051104 556211981 /nfs/dbraw/zinc/21/19/81/556211981.db2.gz XCKFXMNQQITRHH-UHFFFAOYSA-N 0 0 471.535 4.524 50 5 JJBARN CCOc1cc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc(OCC)c1OCC ZINC000017307152 556254696 /nfs/dbraw/zinc/25/46/96/556254696.db2.gz SFRCYEOXHGEVPS-UHFFFAOYSA-N 0 0 458.496 4.562 50 5 JJBARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000013063085 556259055 /nfs/dbraw/zinc/25/90/55/556259055.db2.gz LCLWYPLJGYBAPZ-MDZDMXLPSA-N 0 0 486.527 4.757 50 5 JJBARN COc1ccccc1N1CCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000017333016 556259088 /nfs/dbraw/zinc/25/90/88/556259088.db2.gz QAYWDCCXYARXQX-UHFFFAOYSA-N 0 0 467.522 4.856 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000027521516 556284491 /nfs/dbraw/zinc/28/44/91/556284491.db2.gz DGQATUXJRBCMMC-SRZZPIQSSA-N 0 0 496.863 4.575 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(F)cc2)c(Cl)c1 ZINC000027521587 556284757 /nfs/dbraw/zinc/28/47/57/556284757.db2.gz ZDZVVYURKIIFOR-CIAFOILYSA-N 0 0 469.856 4.806 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000013095510 556287591 /nfs/dbraw/zinc/28/75/91/556287591.db2.gz KZHJPSPVYUQILR-UHFFFAOYSA-N 0 0 499.936 4.887 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NCc1cc(C)c(O)c(C)c1 ZINC000013095963 556289284 /nfs/dbraw/zinc/28/92/84/556289284.db2.gz HUZRXXAOEBOCSK-UHFFFAOYSA-N 0 0 492.557 4.673 50 5 JJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)Nc1nnc(-c2ccccc2)o1 ZINC000013101054 556301059 /nfs/dbraw/zinc/30/10/59/556301059.db2.gz HFACSZMBPUXPBQ-UHFFFAOYSA-N 0 0 476.470 4.592 50 5 JJBARN O=[N+]([O-])c1ccccc1SN[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000028294048 556329796 /nfs/dbraw/zinc/32/97/96/556329796.db2.gz KRVAICBMMNSVMQ-CYBMUJFWSA-N 0 0 451.788 4.874 50 5 JJBARN Cc1cc(C(=O)OCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)ccc1[N+](=O)[O-] ZINC000013129403 556352095 /nfs/dbraw/zinc/35/20/95/556352095.db2.gz GWSAVUONSCLRSG-NRFANRHFSA-N 0 0 488.949 4.823 50 5 JJBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1OC ZINC000030011670 556362572 /nfs/dbraw/zinc/36/25/72/556362572.db2.gz LOQSAIFZSGSXPF-UHFFFAOYSA-N 0 0 450.495 4.793 50 5 JJBARN Cc1c([C@H](C)NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cnn1-c1ccc(F)cc1 ZINC000032801584 556496579 /nfs/dbraw/zinc/49/65/79/556496579.db2.gz JFBVUBOOGOMVMC-KRWDZBQOSA-N 0 0 454.505 4.665 50 5 JJBARN COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000032854083 556511226 /nfs/dbraw/zinc/51/12/26/556511226.db2.gz JFDMLXXHVCGNNY-AFMDSPMNSA-N 0 0 489.528 4.928 50 5 JJBARN COc1cc(-c2noc(-c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008587033 562941102 /nfs/dbraw/zinc/94/11/02/562941102.db2.gz NQNYLMZLPIVWCL-UHFFFAOYSA-N 0 0 476.489 4.992 50 5 JJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1 ZINC000008682555 562951500 /nfs/dbraw/zinc/95/15/00/562951500.db2.gz PAKIZDPVBPVUDX-UHFFFAOYSA-N 0 0 459.846 4.873 50 5 aggregator JJBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(C)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000008682562 562951517 /nfs/dbraw/zinc/95/15/17/562951517.db2.gz WYMOAJULZWQHEW-UHFFFAOYSA-N 0 0 453.455 4.836 50 5 JJBARN C[C@@H](Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008686022 562952654 /nfs/dbraw/zinc/95/26/54/562952654.db2.gz SPCHAWNOSBEXNH-CQSZACIVSA-N 0 0 494.504 4.599 50 5 aggregator JJBARN C[C@H](CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008691125 562953959 /nfs/dbraw/zinc/95/39/59/562953959.db2.gz ADWIPVJBIDKVKS-SNVBAGLBSA-N 0 0 480.359 4.891 50 5 aggregator JJBARN COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1OC ZINC000008691447 562954068 /nfs/dbraw/zinc/95/40/68/562954068.db2.gz VACVIYMOWMUZGI-UHFFFAOYSA-N 0 0 455.474 4.815 50 5 JJBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000057251190 569594992 /nfs/dbraw/zinc/59/49/92/569594992.db2.gz OQJJHIFTEWWMJC-UHFFFAOYSA-N 0 0 468.916 4.962 50 5 JJBARN CC(C)CN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034738390 569654675 /nfs/dbraw/zinc/65/46/75/569654675.db2.gz APRRICMUBJXUHG-UHFFFAOYSA-N 0 0 463.534 4.558 50 5 JJBARN CCN1CCc2c(c(CN(CC3CC3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nn2-c2ccccc2)C1 ZINC000034762240 569657923 /nfs/dbraw/zinc/65/79/23/569657923.db2.gz YVIPQTZGQFDVOM-UHFFFAOYSA-N 0 0 473.577 4.519 50 5 JJBARN COc1ccc(Br)cc1[C@H]1CCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000072280657 569701695 /nfs/dbraw/zinc/70/16/95/569701695.db2.gz GYMVVCWHASLRLT-QGZVFWFLSA-N 0 0 451.342 4.822 50 5 JJBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc1)=NCC2 ZINC000035623009 569705526 /nfs/dbraw/zinc/70/55/26/569705526.db2.gz DJWXJRCCXMTMPE-UHFFFAOYSA-N 0 0 478.480 4.983 50 5 JJBARN CCOCCCNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCCC1 ZINC000035708830 569707717 /nfs/dbraw/zinc/70/77/17/569707717.db2.gz MFUFDVBDSDTQSK-UHFFFAOYSA-N 0 0 488.972 4.647 50 5 JJBARN Cc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] ZINC000035807024 569711646 /nfs/dbraw/zinc/71/16/46/569711646.db2.gz JTBWZHGJUSERNK-UHFFFAOYSA-N 0 0 479.968 4.517 50 5 JJBARN CCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035809310 569712318 /nfs/dbraw/zinc/71/23/18/569712318.db2.gz USAOWHKYYBWBSS-UHFFFAOYSA-N 0 0 463.534 4.620 50 5 JJBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCOCC1 ZINC000035872499 569719474 /nfs/dbraw/zinc/71/94/74/569719474.db2.gz YJSAZBSLUQCCHZ-DEOSSOPVSA-N 0 0 469.541 4.979 50 5 JJBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035884014 569720172 /nfs/dbraw/zinc/72/01/72/569720172.db2.gz ITWPQJQCKFHWBS-QFIPXVFZSA-N 0 0 463.465 4.686 50 5 JJBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@@H](c2c[nH]c3c2cccc3CC)c2cccc([N+](=O)[O-])c2)C1 ZINC000035908178 569723871 /nfs/dbraw/zinc/72/38/71/569723871.db2.gz ZDDZCVBYBKTJNL-NZQKXSOJSA-N 0 0 477.561 4.962 50 5 JJBARN Cn1c2ccc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCC3)cc2n(C)c1=O ZINC000095477585 569724401 /nfs/dbraw/zinc/72/44/01/569724401.db2.gz YFCWQTYIELONAE-UHFFFAOYSA-N 0 0 469.501 4.714 50 5 JJBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1ccccc1 ZINC000035911291 569726417 /nfs/dbraw/zinc/72/64/17/569726417.db2.gz UEGAAUYOIGSSFQ-UHFFFAOYSA-N 0 0 467.485 4.651 50 5 JJBARN CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035924681 569728143 /nfs/dbraw/zinc/72/81/43/569728143.db2.gz OXORMVILCRCGIP-UHFFFAOYSA-N 0 0 485.592 4.697 50 5 JJBARN COc1ccccc1N1C(=O)CS[C@H]1c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035925154 569728666 /nfs/dbraw/zinc/72/86/66/569728666.db2.gz FASWPQXVDKUIRT-DEOSSOPVSA-N 0 0 463.515 4.943 50 5 JJBARN COc1ccc(Cn2cc([C@H](CC(=O)N3CCOCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096277730 569739925 /nfs/dbraw/zinc/73/99/25/569739925.db2.gz ILFTVPLOSCUUME-AREMUKBSSA-N 0 0 499.567 4.987 50 5 JJBARN C[C@@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096592558 569742142 /nfs/dbraw/zinc/74/21/42/569742142.db2.gz XUAGYIYYHZBRTG-QGZVFWFLSA-N 0 0 474.546 4.610 50 5 JJBARN COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1 ZINC000100520108 569763529 /nfs/dbraw/zinc/76/35/29/569763529.db2.gz FJOOXMFFILCEPE-RUZDIDTESA-N 0 0 485.500 4.628 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(Cl)cc4Cl)c(O)c23)cc1 ZINC000100889063 569774399 /nfs/dbraw/zinc/77/43/99/569774399.db2.gz WMNITMGIFJDFOY-CTNGQTDRSA-N 0 0 481.295 4.684 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cc(Cl)cc(Cl)c4)c(O)c23)cc1 ZINC000100906637 569774998 /nfs/dbraw/zinc/77/49/98/569774998.db2.gz SUFMMOGATWGVPE-CTNGQTDRSA-N 0 0 481.295 4.684 50 5 JJBARN CCOC(=O)c1sc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C2CCCC2)nc1C(F)(F)F ZINC000036612172 569777805 /nfs/dbraw/zinc/77/78/05/569777805.db2.gz OPFHAMWPJLFOOF-UHFFFAOYSA-N 0 0 457.430 4.836 50 5 JJBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1Cc1ccccc1Cl)c2=O ZINC000101147220 569784660 /nfs/dbraw/zinc/78/46/60/569784660.db2.gz AXGVEKVTMNLRGB-GOSISDBHSA-N 0 0 497.986 4.630 50 5 JJBARN COc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000037384809 569785818 /nfs/dbraw/zinc/78/58/18/569785818.db2.gz NJPQBOLEKSPWFN-UHFFFAOYSA-N 0 0 473.489 4.891 50 5 JJBARN COc1cccc(-c2nc(OC(C)C)nn2-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1 ZINC000037384941 569785938 /nfs/dbraw/zinc/78/59/38/569785938.db2.gz KLYZNBAGWANTFK-UHFFFAOYSA-N 0 0 473.489 4.891 50 5 JJBARN O=C(c1ccccc1Cl)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399791 569787880 /nfs/dbraw/zinc/78/78/80/569787880.db2.gz QUAWWYBXZKIWTF-UHFFFAOYSA-N 0 0 481.965 4.582 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000101733608 569803473 /nfs/dbraw/zinc/80/34/73/569803473.db2.gz NFAOETNYAYCGSP-NIKGAXFTSA-N 0 0 498.967 4.642 50 5 JJBARN COc1cc(CCNC(=O)CCCNc2nc(-c3ccc(C)s3)cs2)c([N+](=O)[O-])cc1OC ZINC000040122822 569816710 /nfs/dbraw/zinc/81/67/10/569816710.db2.gz SIMHJIODJHKXEZ-UHFFFAOYSA-N 0 0 490.607 4.656 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102738410 569818856 /nfs/dbraw/zinc/81/88/56/569818856.db2.gz XMYGPLNWPYZVHL-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4Cl)[C@H]3C2=O)cc1 ZINC000102745377 569819786 /nfs/dbraw/zinc/81/97/86/569819786.db2.gz BOPVQJYHDXWSQO-BHIFYINESA-N 0 0 463.877 4.608 50 5 JJBARN O=C(Nc1ccc(C(=O)N2CCCC[C@@H]2CCOC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000040151675 569820068 /nfs/dbraw/zinc/82/00/68/569820068.db2.gz INJVGYBTIWPQAQ-OAQYLSRUSA-N 0 0 491.500 4.682 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000103117606 569832868 /nfs/dbraw/zinc/83/28/68/569832868.db2.gz DJUVYEUOMOBQDB-CGWFDZAZSA-N 0 0 478.504 4.920 50 5 JJBARN CCCCOc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000103140242 569833234 /nfs/dbraw/zinc/83/32/34/569833234.db2.gz YQAIIBRNBTWWED-ZCYQVOJMSA-N 0 0 484.512 4.556 50 5 JJBARN CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc21 ZINC000110570505 569860891 /nfs/dbraw/zinc/86/08/91/569860891.db2.gz QMXZUXLIPDESRW-ROKPMTFOSA-N 0 0 481.596 4.978 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137884937 569865391 /nfs/dbraw/zinc/86/53/91/569865391.db2.gz JQULETKQGCNLTD-PWRODBHTSA-N 0 0 499.401 4.545 50 5 JJBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000143594469 569867581 /nfs/dbraw/zinc/86/75/81/569867581.db2.gz VGZLNELXZVIVMT-BHDDXSALSA-N 0 0 463.877 4.608 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000226993571 570039723 /nfs/dbraw/zinc/03/97/23/570039723.db2.gz BNRPMTUMQDZPAK-PCCBWWKXSA-N 0 0 484.295 4.953 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000229901819 570042199 /nfs/dbraw/zinc/04/21/99/570042199.db2.gz BFURDYFRTOVTEE-YTFSRNRJSA-N 0 0 493.903 4.698 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 ZINC000229989588 570043235 /nfs/dbraw/zinc/04/32/35/570043235.db2.gz KMUSJELYDWZHEY-LNEBKTTKSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000230030990 570043800 /nfs/dbraw/zinc/04/38/00/570043800.db2.gz IQEGCBKLGKPGQO-QTZVNIFKSA-N 0 0 489.528 4.553 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000245247784 570059475 /nfs/dbraw/zinc/05/94/75/570059475.db2.gz XFPFRSWGFYOUEZ-YPAWHYETSA-N 0 0 463.877 4.608 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000245312042 570063725 /nfs/dbraw/zinc/06/37/25/570063725.db2.gz RYZYEFDVPIMKHC-ISJGIBHGSA-N 0 0 465.465 4.799 50 5 JJBARN O=C(C1=C2C(O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247295422 570067703 /nfs/dbraw/zinc/06/77/03/570067703.db2.gz CLPBGOJNBGQOBQ-YCAMKHIRSA-N 0 0 499.910 4.647 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1ccccc1 ZINC000247333109 570067809 /nfs/dbraw/zinc/06/78/09/570067809.db2.gz PKPFHGIUQUSLQN-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@H]2[N+](=O)[O-])cc1OC ZINC000248131853 570074948 /nfs/dbraw/zinc/07/49/48/570074948.db2.gz KMDKBKFJBUMUOR-GGLXGSTNSA-N 0 0 456.498 4.600 50 5 JJBARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000248274498 570077446 /nfs/dbraw/zinc/07/74/46/570077446.db2.gz RKCPGGHAUZDUES-FYQPLNBISA-N 0 0 456.340 4.566 50 5 JJBARN CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000862088 193930694 /nfs/dbraw/zinc/93/06/94/193930694.db2.gz WSRHINGBPHBSHN-UHFFFAOYSA-N 0 0 451.430 4.623 50 5 JJBARN C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000001050496 194009858 /nfs/dbraw/zinc/00/98/58/194009858.db2.gz TUTCJSKFPJMUCA-INIZCTEOSA-N 0 0 488.452 4.589 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(COc2ccc(I)cc2)o1 ZINC000000999901 194001055 /nfs/dbraw/zinc/00/10/55/194001055.db2.gz WYKVNFNXISQCDH-UHFFFAOYSA-N 0 0 464.215 4.624 50 5 JJBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OC)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000001005616 194002109 /nfs/dbraw/zinc/00/21/09/194002109.db2.gz XLCOVBLDGZVFBO-UHFFFAOYSA-N 0 0 469.404 4.512 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000001064394 194013351 /nfs/dbraw/zinc/01/33/51/194013351.db2.gz JUCJMTQIXFYIAF-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001112532 194028239 /nfs/dbraw/zinc/02/82/39/194028239.db2.gz GDIJDJMQIUUHKA-UHFFFAOYSA-N 0 0 461.503 4.913 50 5 JJBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1 ZINC000001119990 194032866 /nfs/dbraw/zinc/03/28/66/194032866.db2.gz NHWCOUWWZNHNBI-IBGZPJMESA-N 0 0 451.439 4.974 50 5 JJBARN Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000001131131 194039274 /nfs/dbraw/zinc/03/92/74/194039274.db2.gz RWVKJMIFVHFJCG-UHFFFAOYSA-N 0 0 455.488 4.603 50 5 JJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1nnc(-c3cccc([N+](=O)[O-])c3)s1)C1c3ccccc3C2c2ccccc21 ZINC000001131762 194039622 /nfs/dbraw/zinc/03/96/22/194039622.db2.gz OLQPCUQIUIWSIT-UJKMTWAASA-N 0 0 480.505 4.510 50 5 JJBARN 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CCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2 ZINC000001160395 194054557 /nfs/dbraw/zinc/05/45/57/194054557.db2.gz OOTSPTDYHSQICF-MRXNPFEDSA-N 0 0 460.313 4.824 50 5 JJBARN O=C(c1ccc(Cl)cc1)[C@@H](Sc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001210904 194071225 /nfs/dbraw/zinc/07/12/25/194071225.db2.gz ZFWAJRFEZBMSAK-FQEVSTJZSA-N 0 0 451.895 4.940 50 5 JJBARN Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1[N+](=O)[O-] ZINC000001313046 194083564 /nfs/dbraw/zinc/08/35/64/194083564.db2.gz UAUAIMRBCMZZSJ-UHFFFAOYSA-N 0 0 452.458 4.649 50 5 JJBARN O=C(CCCCCN1C(=O)c2ccccc2C1=O)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001782108 194139202 /nfs/dbraw/zinc/13/92/02/194139202.db2.gz NICYHDLIRGQKSW-UHFFFAOYSA-N 0 0 471.513 4.985 50 5 JJBARN CCOC(=O)C1C(=Nc2cccc([N+](=O)[O-])c2)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001905816 194154561 /nfs/dbraw/zinc/15/45/61/194154561.db2.gz YVCDCXUEPGGYPN-VXKWHMMOSA-N 0 0 495.488 4.655 50 5 JJBARN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000002821684 194166088 /nfs/dbraw/zinc/16/60/88/194166088.db2.gz AJLDFXXHLGDWNN-UHFFFAOYSA-N 0 0 464.931 4.512 50 5 JJBARN Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc([N+](=O)[O-])cc4)n3n2)n1 ZINC000002969193 194186957 /nfs/dbraw/zinc/18/69/57/194186957.db2.gz PYXWYIZYDWXAGS-UHFFFAOYSA-N 0 0 459.535 4.534 50 5 JJBARN COc1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002975813 194190984 /nfs/dbraw/zinc/19/09/84/194190984.db2.gz ZOVUYRINULPKRN-UHFFFAOYSA-N 0 0 493.541 4.671 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(C)c1)CC2 ZINC000003006430 194201196 /nfs/dbraw/zinc/20/11/96/194201196.db2.gz RUIOJVKIGDZJIE-QHCPKHFHSA-N 0 0 462.502 4.739 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(F)cc1)CC2 ZINC000003005825 194200593 /nfs/dbraw/zinc/20/05/93/194200593.db2.gz NJIWXMCIVZQFEL-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1ccccc1OC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000003005757 194200635 /nfs/dbraw/zinc/20/06/35/194200635.db2.gz MZZNOOPNEDBZCU-JOCHJYFZSA-N 0 0 492.528 4.748 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)[C@@H](C)Oc1ccccc1)CC2 ZINC000003006344 194200841 /nfs/dbraw/zinc/20/08/41/194200841.db2.gz DIPYFEWUTOKCHZ-HOYKHHGWSA-N 0 0 492.528 4.584 50 5 JJBARN CN(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000003018041 194207968 /nfs/dbraw/zinc/20/79/68/194207968.db2.gz UDMIQDNSXWOOJI-UHFFFAOYSA-N 0 0 473.558 4.926 50 5 JJBARN O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])N1CCCCC1 ZINC000003020753 194208722 /nfs/dbraw/zinc/20/87/22/194208722.db2.gz AUKWCPYISUMHNL-UHFFFAOYSA-N 0 0 451.907 4.744 50 5 JJBARN O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCc1ccco1 ZINC000003020748 194208781 /nfs/dbraw/zinc/20/87/81/194208781.db2.gz KBNPAKLBKZGZEP-UHFFFAOYSA-N 0 0 463.874 4.641 50 5 JJBARN O=C(c1ccccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000003108492 194226773 /nfs/dbraw/zinc/22/67/73/194226773.db2.gz WVQSUZHTTPJWBH-NRFANRHFSA-N 0 0 466.291 4.541 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000003240508 194248309 /nfs/dbraw/zinc/24/83/09/194248309.db2.gz MVERHAICQPAHHV-UHFFFAOYSA-N 0 0 491.529 4.632 50 5 JJBARN O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1 ZINC000003281853 194262289 /nfs/dbraw/zinc/26/22/89/194262289.db2.gz MNEYIZPSDCZPRS-UHFFFAOYSA-N 0 0 455.062 4.749 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1cc([N+](=O)[O-])ccc1F ZINC000003285607 194264237 /nfs/dbraw/zinc/26/42/37/194264237.db2.gz SZOYKAQCCYPUEV-UHFFFAOYSA-N 0 0 485.447 4.991 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C ZINC000003302751 194273483 /nfs/dbraw/zinc/27/34/83/194273483.db2.gz OMCQBPVBCJZDFR-INIZCTEOSA-N 0 0 490.541 4.730 50 5 JJBARN 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Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316791 194688209 /nfs/dbraw/zinc/68/82/09/194688209.db2.gz IPODPZDZLYLHRR-UHFFFAOYSA-N 0 0 468.391 4.932 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000009288175 194663145 /nfs/dbraw/zinc/66/31/45/194663145.db2.gz AWEMUSNXCYCNEW-NJDAHSKKSA-N 0 0 483.402 4.665 50 5 JJBARN CC(C)c1nnc(Sc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])n1C1CC1 ZINC000009377842 194724409 /nfs/dbraw/zinc/72/44/09/194724409.db2.gz ZPLVRHOLLJVSEI-UHFFFAOYSA-N 0 0 479.628 4.653 50 5 JJBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)ccc2[N+](=O)[O-])n1 ZINC000009891999 195015633 /nfs/dbraw/zinc/01/56/33/195015633.db2.gz RBNLWZWPRCFVQW-UHFFFAOYSA-N 0 0 477.609 4.652 50 5 JJBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 ZINC000009891983 195015706 /nfs/dbraw/zinc/01/57/06/195015706.db2.gz UOMQONIBWLIZAT-UHFFFAOYSA-N 0 0 470.573 4.682 50 5 JJBARN 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O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000009962262 195039698 /nfs/dbraw/zinc/03/96/98/195039698.db2.gz TTZYTZYBBRWBKQ-UHFFFAOYSA-N 0 0 464.478 4.817 50 5 JJBARN Cc1ccc(-c2c3[nH]c4c(c3nc3sc5c(c32)CCC5)c(=O)n(C)c(=O)n4CC(C)C)cc1 ZINC000012652165 195076422 /nfs/dbraw/zinc/07/64/22/195076422.db2.gz ZMNZRNJTXCWJNW-UHFFFAOYSA-N 0 0 458.587 4.911 50 5 JJBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1 ZINC000012632069 195064432 /nfs/dbraw/zinc/06/44/32/195064432.db2.gz HEAOFQZEURRIHZ-PQUPRUFKSA-N 0 0 483.609 4.567 50 5 JJBARN COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])cc1OC(F)F ZINC000012751959 195106345 /nfs/dbraw/zinc/10/63/45/195106345.db2.gz HXESUDVXBWEVRK-GFCCVEGCSA-N 0 0 463.462 4.834 50 5 JJBARN Cn1c2ccccc2c(C(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)c1-c1ccccc1 ZINC000012785815 195127733 /nfs/dbraw/zinc/12/77/33/195127733.db2.gz NNSJOIJYAXRPFV-UHFFFAOYSA-N 0 0 454.530 4.758 50 5 JJBARN C[C@@H](OC(=O)/C=C/c1cc(Br)ccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012791470 195132274 /nfs/dbraw/zinc/13/22/74/195132274.db2.gz CCIWLNANSJOHNL-VCFDLTMXSA-N 0 0 462.231 4.864 50 5 JJBARN CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012798159 195137722 /nfs/dbraw/zinc/13/77/22/195137722.db2.gz KMEBDJXUFCJXPC-RBUKOAKNSA-N 0 0 461.566 4.806 50 5 JJBARN Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3cccc([N+](=O)[O-])c3)n2n1 ZINC000020643441 195194226 /nfs/dbraw/zinc/19/42/26/195194226.db2.gz TZTIMQSPUQVVRD-UHFFFAOYSA-N 0 0 459.535 4.603 50 5 JJBARN Cc1cccc(N2C(=O)/C(=C/C=C\c3ccccc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662737 195196457 /nfs/dbraw/zinc/19/64/57/195196457.db2.gz WFQDHQWEAMNAMK-VNGKSXTHSA-N 0 0 460.511 4.961 50 5 JJBARN Cc1cccc(N2C(=O)/C(=C/C=C\c3ccccc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662735 195196489 /nfs/dbraw/zinc/19/64/89/195196489.db2.gz WFQDHQWEAMNAMK-LRENDLDKSA-N 0 0 460.511 4.961 50 5 JJBARN O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000020664357 195197338 /nfs/dbraw/zinc/19/73/38/195197338.db2.gz HDODFQWWLHHDMF-UHFFFAOYSA-N 0 0 486.359 4.553 50 5 JJBARN CC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)O[C@]1(C)c1ccc([N+](=O)[O-])cc1 ZINC000020946104 195256618 /nfs/dbraw/zinc/25/66/18/195256618.db2.gz JEYGPNUNBOLYRJ-XMMPIXPASA-N 0 0 478.892 4.914 50 5 JJBARN CC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020946027 195256699 /nfs/dbraw/zinc/25/66/99/195256699.db2.gz ZFRUBKZROBXBKO-HSZRJFAPSA-N 0 0 464.865 4.740 50 5 JJBARN CC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)O[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020946031 195256714 /nfs/dbraw/zinc/25/67/14/195256714.db2.gz ZFRUBKZROBXBKO-QHCPKHFHSA-N 0 0 464.865 4.740 50 5 JJBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000021092831 195275099 /nfs/dbraw/zinc/27/50/99/195275099.db2.gz UBTTZVGDGYDJDL-QHCPKHFHSA-N 0 0 464.865 4.740 50 5 JJBARN CC(=O)N1N=C(c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)O[C@@H]1c1ccccc1Br ZINC000021092411 195275104 /nfs/dbraw/zinc/27/51/04/195275104.db2.gz GKQWKJVADOBLPJ-OAQYLSRUSA-N 0 0 483.278 4.784 50 5 JJBARN Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2Cl)n1 ZINC000058009693 195362257 /nfs/dbraw/zinc/36/22/57/195362257.db2.gz XCVKTECIUCIBJL-KXKDPZRNSA-N 0 0 467.913 4.913 50 5 JJBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000096276899 130015926 /nfs/dbraw/zinc/01/59/26/130015926.db2.gz RNCSGGHLKNDLPG-DEOSSOPVSA-N 0 0 469.541 4.979 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000096277855 130019002 /nfs/dbraw/zinc/01/90/02/130019002.db2.gz QQYOHPDNAQBDDR-UHFFFAOYSA-N 0 0 497.305 4.885 50 5 JJBARN Cc1ccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000096278786 130021427 /nfs/dbraw/zinc/02/14/27/130021427.db2.gz GIOSBCALLUBVQA-UHFFFAOYSA-N 0 0 456.502 4.881 50 5 JJBARN COc1ccc(-c2nc(-c3ccc(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)no2)cc1OC ZINC000096280755 130026351 /nfs/dbraw/zinc/02/63/51/130026351.db2.gz ZYFUXLVHTSZMEM-UHFFFAOYSA-N 0 0 463.446 4.917 50 5 JJBARN Cc1nc(CC(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317225 130060448 /nfs/dbraw/zinc/06/04/48/130060448.db2.gz XVTWRJWIADZZPH-UHFFFAOYSA-N 0 0 479.606 4.506 50 5 JJBARN Cc1cccc(N2CCN(c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1C ZINC000102784273 130300901 /nfs/dbraw/zinc/30/09/01/130300901.db2.gz PUTMYIYATBJGKY-QHCPKHFHSA-N 0 0 484.556 4.585 50 5 JJBARN CCN(CC)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1NC(=O)c1ccco1 ZINC000102941660 130421419 /nfs/dbraw/zinc/42/14/19/130421419.db2.gz CPNXWXQTUYTLOA-UMSFTDKQSA-N 0 0 485.481 4.778 50 5 JJBARN CC(C)CN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000033712976 519709754 /nfs/dbraw/zinc/70/97/54/519709754.db2.gz OJAKVPNOVHOZHD-UHFFFAOYSA-N 0 0 463.534 4.558 50 5 JJBARN CC(C)NC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000033074133 519718117 /nfs/dbraw/zinc/71/81/17/519718117.db2.gz RNCXHXMTJMSPOR-UHFFFAOYSA-N 0 0 488.569 4.784 50 5 JJBARN CC(=O)Oc1c2ccc3c(C)cc(=O)oc3c2ccc1[C@H](OC(C)=O)c1ccc2c(c1)OCO2 ZINC000012444975 519758666 /nfs/dbraw/zinc/75/86/66/519758666.db2.gz YLFUEKYVAOTFKS-XMMPIXPASA-N 0 0 460.438 4.561 50 5 JJBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC)c3=O)cc1 ZINC000002400826 520221239 /nfs/dbraw/zinc/22/12/39/520221239.db2.gz LARIFHQHYWCLCD-UHFFFAOYSA-N 0 0 455.518 4.569 50 5 JJBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1 ZINC000020134389 520803852 /nfs/dbraw/zinc/80/38/52/520803852.db2.gz OHWYZJXCVFPKNB-INIZCTEOSA-N 0 0 478.818 4.786 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccc(C)cc1 ZINC000002917537 521387618 /nfs/dbraw/zinc/38/76/18/521387618.db2.gz WDVOKAUWOHHGOY-UHFFFAOYSA-N 0 0 467.503 4.954 50 5 JJBARN CCOC(=O)c1c(C=O)oc2c1c(Br)c(OC(=O)c1cccc([N+](=O)[O-])c1)cc2C ZINC000013375927 521404004 /nfs/dbraw/zinc/40/40/04/521404004.db2.gz HDIBSMIOVYGDMO-UHFFFAOYSA-N 0 0 476.235 4.620 50 5 JJBARN CCOc1ccccc1/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000012412408 521448633 /nfs/dbraw/zinc/44/86/33/521448633.db2.gz LNHRZDMWWICZNO-LDADJPATSA-N 0 0 495.513 4.960 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002425572 521462350 /nfs/dbraw/zinc/46/23/50/521462350.db2.gz SZQWCKUZGRKTFV-UHFFFAOYSA-N 0 0 469.545 4.815 50 5 JJBARN CCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037385112 521601467 /nfs/dbraw/zinc/60/14/67/521601467.db2.gz MKSGHPNPKKXOTB-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC ZINC000004542219 521794496 /nfs/dbraw/zinc/79/44/96/521794496.db2.gz XRIKSEVWUHPDQK-UHFFFAOYSA-N 0 0 482.448 4.958 50 5 JJBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1ccc(C(C)(C)C)cc1 ZINC000008836284 522055490 /nfs/dbraw/zinc/05/54/90/522055490.db2.gz GHJVDTAARDZRTG-UHFFFAOYSA-N 0 0 483.362 4.876 50 5 JJBARN COc1cc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)c([N+](=O)[O-])cc1OC ZINC000012441961 522150028 /nfs/dbraw/zinc/15/00/28/522150028.db2.gz JOSMUDCGQBMPCG-UHFFFAOYSA-N 0 0 479.518 4.790 50 5 JJBARN COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc(C)cc5[N+](=O)[O-])c4)nc3c2c1C ZINC000002804912 522434567 /nfs/dbraw/zinc/43/45/67/522434567.db2.gz VNZRZECNBSCYME-UHFFFAOYSA-N 0 0 489.513 4.897 50 5 JJBARN COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000016194786 522728894 /nfs/dbraw/zinc/72/88/94/522728894.db2.gz WKSFZGDLUCJQIE-UHFFFAOYSA-N 0 0 470.825 4.670 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000016360969 522981770 /nfs/dbraw/zinc/98/17/70/522981770.db2.gz ILBKASIZJHYHQN-UHFFFAOYSA-N 0 0 462.575 4.707 50 5 JJBARN COc1ccc(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)n[nH]2)cc1OC ZINC000033326957 523086164 /nfs/dbraw/zinc/08/61/64/523086164.db2.gz FGEMBTCRTKXCPW-UHFFFAOYSA-N 0 0 457.519 4.578 50 5 JJBARN COc1ccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3ccc(OC)cc3)c2Br)cc1 ZINC000022741477 523246220 /nfs/dbraw/zinc/24/62/20/523246220.db2.gz AMDKFERXSMKWJL-UHFFFAOYSA-N 0 0 484.310 4.607 50 5 JJBARN COc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3[N+](=O)[O-])s2)cc1OC ZINC000002836884 523763932 /nfs/dbraw/zinc/76/39/32/523763932.db2.gz UQEUKNNFQUXPKB-UHFFFAOYSA-N 0 0 466.928 4.662 50 5 JJBARN Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)n1Cc1cccs1 ZINC000023034390 524197221 /nfs/dbraw/zinc/19/72/21/524197221.db2.gz VPZQNYJBJLNAID-AWEZNQCLSA-N 0 0 461.927 4.960 50 5 JJBARN COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1 ZINC000016392522 524265663 /nfs/dbraw/zinc/26/56/63/524265663.db2.gz MDPZCHZNMOHMDZ-UHFFFAOYSA-N 0 0 468.513 4.781 50 5 JJBARN COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCc3ccccc3[N+](=O)[O-])c2n1 ZINC000021788892 524268071 /nfs/dbraw/zinc/26/80/71/524268071.db2.gz DPAVTPUBRSHAAS-UHFFFAOYSA-N 0 0 472.379 4.689 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(Cl)ccc1C ZINC000027521883 524339132 /nfs/dbraw/zinc/33/91/32/524339132.db2.gz KUYDHCKDKGQVTR-BKUYFWCQSA-N 0 0 465.893 4.975 50 5 JJBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)o1 ZINC000016650219 524419390 /nfs/dbraw/zinc/41/93/90/524419390.db2.gz RERAJCZGONTRBB-UHFFFAOYSA-N 0 0 463.534 4.823 50 5 JJBARN COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(OC)cc2Cl)cc1 ZINC000027521493 524450259 /nfs/dbraw/zinc/45/02/59/524450259.db2.gz DOOPJWMCYWNTTN-LPYMAVHISA-N 0 0 481.892 4.675 50 5 JJBARN COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccccc4C)no3)cc2[N+](=O)[O-])CC1 ZINC000008587104 524562843 /nfs/dbraw/zinc/56/28/43/524562843.db2.gz DVWGCCMJQUDFHN-UHFFFAOYSA-N 0 0 471.517 4.955 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000016400815 524755452 /nfs/dbraw/zinc/75/54/52/524755452.db2.gz ZHCXMLNLFOFDAL-UHFFFAOYSA-N 0 0 478.892 4.517 50 5 JJBARN Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016426348 524894434 /nfs/dbraw/zinc/89/44/34/524894434.db2.gz AHEFDCRCAJWLIF-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN COc1ccc([C@@H](C)N(c2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247697 525128999 /nfs/dbraw/zinc/12/89/99/525128999.db2.gz OMAYQQDIJOIDQT-OAHLLOKOSA-N 0 0 460.483 4.708 50 5 JJBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(F)cc2)no1 ZINC000044087145 525158569 /nfs/dbraw/zinc/15/85/69/525158569.db2.gz XTCDBOFFUNKHJZ-UHFFFAOYSA-N 0 0 453.455 4.614 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016399803 525239230 /nfs/dbraw/zinc/23/92/30/525239230.db2.gz XVONZTUIOGINBS-UHFFFAOYSA-N 0 0 492.919 4.907 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000016670992 525340960 /nfs/dbraw/zinc/34/09/60/525340960.db2.gz UHJXARPPPLENDZ-PJEHFJQTSA-N 0 0 478.504 4.920 50 5 JJBARN Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)cc2)cc1C ZINC000013856795 525474543 /nfs/dbraw/zinc/47/45/43/525474543.db2.gz JMAMYEIKHSBQTQ-HXUWFJFHSA-N 0 0 488.496 4.783 50 5 JJBARN COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCCC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792260 525618729 /nfs/dbraw/zinc/61/87/29/525618729.db2.gz SYBPUNYWTIVNNK-INIZCTEOSA-N 0 0 487.556 4.539 50 5 biogenic JJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 ZINC000002601657 525746513 /nfs/dbraw/zinc/74/65/13/525746513.db2.gz YFYGGAGHVDBADR-UHFFFAOYSA-N 0 0 468.963 4.678 50 5 JJBARN COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000012312237 526198713 /nfs/dbraw/zinc/19/87/13/526198713.db2.gz JFJSZWZKUJYFCH-XMMPIXPASA-N 0 0 475.501 4.740 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000036311769 526213166 /nfs/dbraw/zinc/21/31/66/526213166.db2.gz CIEPJQVBYARERO-PSELDJGJSA-N 0 0 485.565 4.722 50 5 JJBARN Cc1noc(C)c1CSc1ccccc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000089532445 526528275 /nfs/dbraw/zinc/52/82/75/526528275.db2.gz LSYVDWFCEMRLPQ-UHFFFAOYSA-N 0 0 456.476 4.715 50 5 JJBARN O=C(c1ccc(Cl)cc1Cl)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015686509 526678574 /nfs/dbraw/zinc/67/85/74/526678574.db2.gz WBDKLPJCGHCKLR-UHFFFAOYSA-N 0 0 481.355 4.993 50 5 JJBARN Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022475435 526746290 /nfs/dbraw/zinc/74/62/90/526746290.db2.gz QPHKDDFGUVITEF-UHFFFAOYSA-N 0 0 483.527 4.634 50 5 JJBARN O=C(c1cccs1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020503776 526838995 /nfs/dbraw/zinc/83/89/95/526838995.db2.gz JBMAJIRBABAZQR-SODVOOIJSA-N 0 0 495.557 4.614 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000004157295 526914498 /nfs/dbraw/zinc/91/44/98/526914498.db2.gz SYEYDWRRCXLELM-UHFFFAOYSA-N 0 0 480.432 4.588 50 5 JJBARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-] ZINC000008769751 527087185 /nfs/dbraw/zinc/08/71/85/527087185.db2.gz ZMAVLJHTTSQGPA-VBKFSLOCSA-N 0 0 489.285 4.549 50 5 JJBARN O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033344650 527092298 /nfs/dbraw/zinc/09/22/98/527092298.db2.gz WLJMEFSYBOLEHU-CRAVZTJYSA-N 0 0 480.645 4.754 50 5 JJBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000020464693 527094076 /nfs/dbraw/zinc/09/40/76/527094076.db2.gz NAWGJTWSAOUTQQ-UHFFFAOYSA-N 0 0 484.512 4.551 50 5 JJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)C1c3ccccc3C2c2ccccc21 ZINC000016183756 527111570 /nfs/dbraw/zinc/11/15/70/527111570.db2.gz HDIITRHIQFCCBV-UJKMTWAASA-N 0 0 475.298 4.754 50 5 JJBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)C1c3ccccc3C2c2ccccc21 ZINC000016183753 527120002 /nfs/dbraw/zinc/12/00/02/527120002.db2.gz HDIITRHIQFCCBV-LIKPIUCQSA-N 0 0 475.298 4.754 50 5 JJBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1 ZINC000002423478 527136744 /nfs/dbraw/zinc/13/67/44/527136744.db2.gz HMXONFXYOIGCCF-IBGZPJMESA-N 0 0 481.258 4.802 50 5 JJBARN Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc1)C2=O ZINC000016266112 527160177 /nfs/dbraw/zinc/16/01/77/527160177.db2.gz MVTSIIDIPDVYMR-UHFFFAOYSA-N 0 0 467.437 4.609 50 5 JJBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014272945 527183583 /nfs/dbraw/zinc/18/35/83/527183583.db2.gz NXKODPSKBWJMAV-UHFFFAOYSA-N 0 0 465.893 4.568 50 5 JJBARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000016449512 527294430 /nfs/dbraw/zinc/29/44/30/527294430.db2.gz HQFNYESJSCQFHY-UHFFFAOYSA-N 0 0 479.436 4.596 50 5 JJBARN O=[N+]([O-])c1ccc(CN2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034678781 527348519 /nfs/dbraw/zinc/34/85/19/527348519.db2.gz PWODRFIWAFYBOT-UHFFFAOYSA-N 0 0 469.538 4.594 50 5 JJBARN O=[N+]([O-])c1ccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755491 527349702 /nfs/dbraw/zinc/34/97/02/527349702.db2.gz ISMWWZZBWAYHSK-UHFFFAOYSA-N 0 0 463.513 4.865 50 5 JJBARN O=[N+]([O-])c1ccc(NC(=S)N[C@@H](NSc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000028294117 527364340 /nfs/dbraw/zinc/36/43/40/527364340.db2.gz RHVNYOTZXUFPCX-ZDUSSCGKSA-N 0 0 496.785 4.783 50 5 JJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000004125326 527605729 /nfs/dbraw/zinc/60/57/29/527605729.db2.gz CTKNWISZQVOLSK-WEVVVXLNSA-N 0 0 499.955 4.509 50 5 JJBARN O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21 ZINC000000845320 553795969 /nfs/dbraw/zinc/79/59/69/553795969.db2.gz JYATYPXAMLBBOF-UHFFFAOYSA-N 0 0 467.407 4.916 50 5 JJBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000000855132 553799989 /nfs/dbraw/zinc/79/99/89/553799989.db2.gz RNIGSDXUUZLYEG-JOCHJYFZSA-N 0 0 456.545 4.707 50 5 JJBARN COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000866050 553805411 /nfs/dbraw/zinc/80/54/11/553805411.db2.gz QQDILAOUAITARW-ZWKOTPCHSA-N 0 0 479.390 4.852 50 5 JJBARN Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1 ZINC000000876198 553812677 /nfs/dbraw/zinc/81/26/77/553812677.db2.gz WSSIYVQWAVFKRI-QGZVFWFLSA-N 0 0 487.969 4.725 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 ZINC000000897264 553832746 /nfs/dbraw/zinc/83/27/46/553832746.db2.gz PVHHOICCQUZSCP-UHFFFAOYSA-N 0 0 480.937 4.930 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccccc3)nc2N1 ZINC000000956245 553884005 /nfs/dbraw/zinc/88/40/05/553884005.db2.gz MSGQQFXSRSESQT-QFIPXVFZSA-N 0 0 452.474 4.781 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000000976265 553888727 /nfs/dbraw/zinc/88/87/27/553888727.db2.gz FTTVTFKHFOHEIR-UHFFFAOYSA-N 0 0 475.530 4.794 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000000990367 553894633 /nfs/dbraw/zinc/89/46/33/553894633.db2.gz YSEROVOZYKMFTD-UHFFFAOYSA-N 0 0 480.432 4.588 50 5 JJBARN O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002054269 554012778 /nfs/dbraw/zinc/01/27/78/554012778.db2.gz PPEPBEYGCMVFPO-CQSZACIVSA-N 0 0 468.080 4.695 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1[N+](=O)[O-] ZINC000002064393 554019437 /nfs/dbraw/zinc/01/94/37/554019437.db2.gz BCLOTIXTALKHFL-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccc(Cl)cc1 ZINC000002072210 554022702 /nfs/dbraw/zinc/02/27/02/554022702.db2.gz HUSIIHQKHQDTIX-UHFFFAOYSA-N 0 0 473.894 4.909 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000002101754 554042935 /nfs/dbraw/zinc/04/29/35/554042935.db2.gz VMYGBJLEKVAUDX-UHFFFAOYSA-N 0 0 483.502 4.573 50 5 JJBARN COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002162686 554074823 /nfs/dbraw/zinc/07/48/23/554074823.db2.gz OWRGFQNIOMYYQE-UHFFFAOYSA-N 0 0 495.160 4.521 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c(=O)n1C[C@H]1CCCO1 ZINC000002221627 554101371 /nfs/dbraw/zinc/10/13/71/554101371.db2.gz CHPZOVSESYHBLL-QGZVFWFLSA-N 0 0 473.964 4.738 50 5 JJBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000002225401 554103035 /nfs/dbraw/zinc/10/30/35/554103035.db2.gz DYJQZQGGMMOGOM-UHFFFAOYSA-N 0 0 478.486 4.547 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002271451 554127179 /nfs/dbraw/zinc/12/71/79/554127179.db2.gz UJYOUSICZXTTHQ-XMMPIXPASA-N 0 0 473.464 4.758 50 5 JJBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002271450 554127223 /nfs/dbraw/zinc/12/72/23/554127223.db2.gz UJYOUSICZXTTHQ-DEOSSOPVSA-N 0 0 473.464 4.758 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1CCOC ZINC000002309162 554143179 /nfs/dbraw/zinc/14/31/79/554143179.db2.gz SFBQVBBCJOMXHW-UHFFFAOYSA-N 0 0 468.344 4.799 50 5 JJBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000002400791 554185808 /nfs/dbraw/zinc/18/58/08/554185808.db2.gz AIMFHTAUDLNUMJ-INIZCTEOSA-N 0 0 457.534 4.525 50 5 JJBARN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002403695 554187287 /nfs/dbraw/zinc/18/72/87/554187287.db2.gz XTFAWEHQVBNDKT-KRWDZBQOSA-N 0 0 468.878 4.518 50 5 JJBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002422643 554199287 /nfs/dbraw/zinc/19/92/87/554199287.db2.gz QJVPGYUGIVIWJS-UHFFFAOYSA-N 0 0 469.545 4.944 50 5 JJBARN Cc1cc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1CCc1ccc(Cl)cc1 ZINC000002648084 554265059 /nfs/dbraw/zinc/26/50/59/554265059.db2.gz IQSGGFJIZWYFJX-UHFFFAOYSA-N 0 0 470.909 4.714 50 5 JJBARN COc1ccc2oc(C(=O)O[C@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c(C)c2c1 ZINC000002662596 554275888 /nfs/dbraw/zinc/27/58/88/554275888.db2.gz ABCQFQRGBITHLC-CYBMUJFWSA-N 0 0 481.486 4.966 50 5 JJBARN O=C(C[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000002708969 554296654 /nfs/dbraw/zinc/29/66/54/554296654.db2.gz DRCMXWQKNRRROD-NRFANRHFSA-N 0 0 459.531 4.920 50 5 JJBARN Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)o2)c(C)c1[N+](=O)[O-] ZINC000002747102 554324604 /nfs/dbraw/zinc/32/46/04/554324604.db2.gz XFXJSNNQJPLPHB-CQSZACIVSA-N 0 0 499.593 4.613 50 5 JJBARN O=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809164 554359358 /nfs/dbraw/zinc/35/93/58/554359358.db2.gz HECRWMLOMCWLQM-UHFFFAOYSA-N 0 0 489.294 4.783 50 5 JJBARN CCc1ccc(OCn2cc(NC(=O)c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)cc3)cn2)cc1 ZINC000002809764 554359963 /nfs/dbraw/zinc/35/99/63/554359963.db2.gz PNFWAVHAGLJYAX-UHFFFAOYSA-N 0 0 480.912 4.541 50 5 JJBARN Cc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002818699 554363702 /nfs/dbraw/zinc/36/37/02/554363702.db2.gz NSKXVJIECFNAOM-NRFANRHFSA-N 0 0 464.449 4.522 50 5 JJBARN Cc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002820870 554364571 /nfs/dbraw/zinc/36/45/71/554364571.db2.gz ZFPVVXWWYLNQDY-QHCPKHFHSA-N 0 0 460.486 4.691 50 5 JJBARN O=C(Nc1nnc(CSCc2cccc(Br)c2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002844248 554375123 /nfs/dbraw/zinc/37/51/23/554375123.db2.gz HPBASGPVBWYEEU-UHFFFAOYSA-N 0 0 465.354 4.895 50 5 JJBARN O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002865890 554391776 /nfs/dbraw/zinc/39/17/76/554391776.db2.gz DFKHBPCUUVXCEX-UHFFFAOYSA-N 0 0 463.471 4.734 50 5 JJBARN Cc1ccc(S(=O)(=O)n2c3ccc(C)cc3nc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000006017616 554499902 /nfs/dbraw/zinc/49/99/02/554499902.db2.gz WLQJVVWTKNKKSW-UHFFFAOYSA-N 0 0 484.515 4.858 50 5 JJBARN O=C(NCc1ccccc1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000008386681 554569616 /nfs/dbraw/zinc/56/96/16/554569616.db2.gz MHMNTXXCDWQZEB-JJIBRWJFSA-N 0 0 467.481 4.942 50 5 JJBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000008398899 554574042 /nfs/dbraw/zinc/57/40/42/554574042.db2.gz XATOSEUUPCDBDS-LIKPIUCQSA-N 0 0 475.298 4.754 50 5 JJBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000008497967 554600836 /nfs/dbraw/zinc/60/08/36/554600836.db2.gz ZOBDWJWOXOOQBT-VUUXHMSQSA-N 0 0 474.900 4.741 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000008836786 554737119 /nfs/dbraw/zinc/73/71/19/554737119.db2.gz WUHNXZBGWWMPSU-UHFFFAOYSA-N 0 0 492.377 4.781 50 5 JJBARN CCOc1cc([C@H]2Nc3sc(C)c(C)c3C(=O)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008842984 554740320 /nfs/dbraw/zinc/74/03/20/554740320.db2.gz CICBKSRSKNDEKT-HXUWFJFHSA-N 0 0 467.503 4.745 50 5 JJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008846142 554744366 /nfs/dbraw/zinc/74/43/66/554744366.db2.gz YHVIIKIXISDOSF-HXUWFJFHSA-N 0 0 492.285 4.917 50 5 JJBARN CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(F)cc1 ZINC000008868914 554762731 /nfs/dbraw/zinc/76/27/31/554762731.db2.gz KCLRLTBEGAXFRQ-UHFFFAOYSA-N 0 0 463.402 4.816 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCO4)c2ncn1Cc1ccc(Cl)cc1 ZINC000008871106 554766188 /nfs/dbraw/zinc/76/61/88/554766188.db2.gz WQHIGIPUHSIBQY-UHFFFAOYSA-N 0 0 481.899 4.714 50 5 JJBARN CCC(=O)Oc1cn(Cc2ccc(OC)cc2OC)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871232 554766393 /nfs/dbraw/zinc/76/63/93/554766393.db2.gz AXHJSTCANUQHNQ-UHFFFAOYSA-N 0 0 458.518 4.781 50 5 JJBARN Cc1cc(C)n(-c2cnc3cc(-c4cnn(C)c4C(F)(F)F)nn3c2-c2cccc([N+](=O)[O-])c2)n1 ZINC000008873584 554770465 /nfs/dbraw/zinc/77/04/65/554770465.db2.gz DAOAWILHKMHQEI-UHFFFAOYSA-N 0 0 482.426 4.526 50 5 JJBARN COc1ccc(CCNC(=O)c2cc3c4ccccc4n4c3c(n2)c2ccccc2c4=O)cc1OC ZINC000008877979 554773529 /nfs/dbraw/zinc/77/35/29/554773529.db2.gz RLJHLOFTWVXDLW-UHFFFAOYSA-N 0 0 477.520 4.582 50 5 biogenic JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008923731 554821068 /nfs/dbraw/zinc/82/10/68/554821068.db2.gz SOVJSPHAABTQOD-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN COc1ccc([C@H]2CC(c3c(=O)[nH]c4ccc([N+](=O)[O-])cc4c3-c3ccccc3)=NN2)c(OC)c1 ZINC000008925991 554822303 /nfs/dbraw/zinc/82/23/03/554822303.db2.gz HZTMNPOXIJMLDR-OAQYLSRUSA-N 0 0 470.485 4.559 50 5 JJBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1 ZINC000009008856 554862782 /nfs/dbraw/zinc/86/27/82/554862782.db2.gz MZDDAQQSOMJBPN-UHFFFAOYSA-N 0 0 464.522 4.550 50 5 JJBARN C[C@@H]1CCCN(c2cc(Nc3ccc(I)cc3)c([N+](=O)[O-])c3nonc32)C1 ZINC000009009662 554863215 /nfs/dbraw/zinc/86/32/15/554863215.db2.gz DNJFSOXSBUHYPS-LLVKDONJSA-N 0 0 479.278 4.716 50 5 JJBARN CCOC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5 ZINC000009042884 554869568 /nfs/dbraw/zinc/86/95/68/554869568.db2.gz SIGATFWADOGKQC-UHFFFAOYSA-N 0 0 461.572 4.698 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2[N+](=O)[O-])S1 ZINC000009075294 554886501 /nfs/dbraw/zinc/88/65/01/554886501.db2.gz BVECPVKRONHYTF-QFIPXVFZSA-N 0 0 484.559 4.710 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000009075960 554887246 /nfs/dbraw/zinc/88/72/46/554887246.db2.gz ZZGDUMSFNPCPEV-SFHLNBCPSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2ccc(NCc3cnn(-c4ccccc4)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009116150 554903427 /nfs/dbraw/zinc/90/34/27/554903427.db2.gz KDPJXTYVQKOSQM-UHFFFAOYSA-N 0 0 477.546 4.810 50 5 JJBARN COc1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000009124738 554916034 /nfs/dbraw/zinc/91/60/34/554916034.db2.gz NFUGOZNGQRCOPH-UHFFFAOYSA-N 0 0 464.503 4.682 50 5 JJBARN Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000009128268 554924804 /nfs/dbraw/zinc/92/48/04/554924804.db2.gz CPGIYOONHFXKFA-MRXNPFEDSA-N 0 0 460.519 4.665 50 5 JJBARN O=C(CCCNC(=O)OCc1ccccc1)Oc1cc(O)c2c(=O)c3ccc(Cl)cc3oc2c1 ZINC000009129302 554927339 /nfs/dbraw/zinc/92/73/39/554927339.db2.gz QQWFERMAPVUWNH-UHFFFAOYSA-N 0 0 481.888 4.917 50 5 JJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000009129780 554928324 /nfs/dbraw/zinc/92/83/24/554928324.db2.gz QETCIZJGWDLDGW-UHFFFAOYSA-N 0 0 450.442 4.667 50 5 JJBARN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nnc2-c2cccnc2)cc1 ZINC000009130669 554930637 /nfs/dbraw/zinc/93/06/37/554930637.db2.gz VTUDKFXPPCWIHL-UHFFFAOYSA-N 0 0 494.508 4.506 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009159261 554948804 /nfs/dbraw/zinc/94/88/04/554948804.db2.gz XNDHHGZUAKIRSO-HSZRJFAPSA-N 0 0 474.444 4.637 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009159327 554949083 /nfs/dbraw/zinc/94/90/83/554949083.db2.gz IMXSWBIGZWYZSW-KRWDZBQOSA-N 0 0 498.314 4.978 50 5 JJBARN Cc1nn(-c2ccccc2C)c2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000009282778 555052662 /nfs/dbraw/zinc/05/26/62/555052662.db2.gz IGZJUIUVGNYNLO-UHFFFAOYSA-N 0 0 461.547 4.574 50 5 JJBARN CCCCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1 ZINC000009283467 555054590 /nfs/dbraw/zinc/05/45/90/555054590.db2.gz NIXIXYZLNZOXLR-UHFFFAOYSA-N 0 0 459.503 4.532 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009286620 555060423 /nfs/dbraw/zinc/06/04/23/555060423.db2.gz VFYBMGMVZNNLCW-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009438982 555208614 /nfs/dbraw/zinc/20/86/14/555208614.db2.gz TVYKWZCGUUAKNJ-UHFFFAOYSA-N 0 0 462.833 4.931 50 5 JJBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NC[C@@H]1CCCO1 ZINC000009473222 555256118 /nfs/dbraw/zinc/25/61/18/555256118.db2.gz LHAIXFXULDGIBC-MGPUTAFESA-N 0 0 499.434 4.964 50 5 JJBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009489277 555264052 /nfs/dbraw/zinc/26/40/52/555264052.db2.gz PNXSAEIWSQAUSD-ZCOIRKDISA-N 0 0 454.482 4.564 50 5 JJBARN COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)c1 ZINC000009492900 555273717 /nfs/dbraw/zinc/27/37/17/555273717.db2.gz BBCIWOZKWKTKBU-UHFFFAOYSA-N 0 0 468.535 4.978 50 5 JJBARN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009508120 555293856 /nfs/dbraw/zinc/29/38/56/555293856.db2.gz VVOJEGCSDCTITR-INIZCTEOSA-N 0 0 490.541 4.653 50 5 JJBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1Cl)c1cccs1 ZINC000009508849 555295754 /nfs/dbraw/zinc/29/57/54/555295754.db2.gz XKGWIBDGZQPMCG-UHFFFAOYSA-N 0 0 470.938 4.524 50 5 JJBARN Cc1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)ccc1[N+](=O)[O-] ZINC000009539615 555331223 /nfs/dbraw/zinc/33/12/23/555331223.db2.gz USFAWPNFZWLEGB-UHFFFAOYSA-N 0 0 490.335 4.719 50 5 JJBARN CC(=O)N[C@H](CC(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1 ZINC000009540468 555333370 /nfs/dbraw/zinc/33/33/70/555333370.db2.gz PRXKWVQCOCLWFX-VWNXMTODSA-N 0 0 495.919 4.739 50 5 JJBARN CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1ccc(Cl)cc1 ZINC000009545582 555338523 /nfs/dbraw/zinc/33/85/23/555338523.db2.gz ZZUZWXBMGFUIJN-UHFFFAOYSA-N 0 0 461.931 4.574 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N(Cc1ccccc1)Cc1ccccc1 ZINC000013146220 555345066 /nfs/dbraw/zinc/34/50/66/555345066.db2.gz SFNUXBFMKIYRPP-UHFFFAOYSA-N 0 0 451.548 4.586 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1 ZINC000009638070 555346393 /nfs/dbraw/zinc/34/63/93/555346393.db2.gz RYARFUFHJFHUQW-OAQYLSRUSA-N 0 0 487.907 4.829 50 5 JJBARN C[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013147718 555346995 /nfs/dbraw/zinc/34/69/95/555346995.db2.gz AMCIKARHNAFGER-CQSZACIVSA-N 0 0 480.575 4.557 50 5 JJBARN Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2cccs2)ccc1F ZINC000009569337 555366694 /nfs/dbraw/zinc/36/66/94/555366694.db2.gz BJVPDJNAQSPSRA-IBGZPJMESA-N 0 0 482.942 4.702 50 5 JJBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 ZINC000009585032 555394258 /nfs/dbraw/zinc/39/42/58/555394258.db2.gz VNVNEABEJOQFHA-HSZRJFAPSA-N 0 0 495.285 4.761 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009715129 555446518 /nfs/dbraw/zinc/44/65/18/555446518.db2.gz GPMDDSNCFQFJMP-UHFFFAOYSA-N 0 0 469.910 4.879 50 5 JJBARN O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009616646 555453771 /nfs/dbraw/zinc/45/37/71/555453771.db2.gz RQFNNZZPXCKQBC-UHFFFAOYSA-N 0 0 455.496 4.774 50 5 JJBARN C[C@@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013525968 555487483 /nfs/dbraw/zinc/48/74/83/555487483.db2.gz NSVIJPBQLIMCRI-OKILXGFUSA-N 0 0 498.479 4.557 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000013539974 555488712 /nfs/dbraw/zinc/48/87/12/555488712.db2.gz IQEGCBKLGKPGQO-DUOVIKOCSA-N 0 0 489.528 4.553 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccco2)[C@]12C(=O)Nc1c2cccc1C(F)(F)F ZINC000013576872 555516218 /nfs/dbraw/zinc/51/62/18/555516218.db2.gz LANUYUGYIILBSZ-BIFSNJIPSA-N 0 0 485.418 4.582 50 5 JJBARN CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009805612 555517784 /nfs/dbraw/zinc/51/77/84/555517784.db2.gz MGMBPDQJJPDVOJ-UHFFFAOYSA-N 0 0 473.558 4.871 50 5 JJBARN O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccccc1[N+](=O)[O-] ZINC000013633767 555543604 /nfs/dbraw/zinc/54/36/04/555543604.db2.gz QEYHRQQMGYCWMY-UHFFFAOYSA-N 0 0 478.555 4.575 50 5 JJBARN O=C1N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc(Br)cc1 ZINC000009845966 555545317 /nfs/dbraw/zinc/54/53/17/555545317.db2.gz STCWGDMMKPUQAS-WQRHYEAKSA-N 0 0 468.263 4.710 50 5 JJBARN Cc1onc(C(=O)N2c3ccnn3[C@H](C(F)(F)F)C[C@@H]2C2CC2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641815 555547848 /nfs/dbraw/zinc/54/78/48/555547848.db2.gz JAZAGBWDPKZVGG-MSOLQXFVSA-N 0 0 491.426 4.599 50 5 JJBARN Cc1onc(C(=O)N2c3ccnn3[C@@H](C(F)(F)F)C[C@@H]2C2CC2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641821 555547853 /nfs/dbraw/zinc/54/78/53/555547853.db2.gz JAZAGBWDPKZVGG-QZTJIDSGSA-N 0 0 491.426 4.599 50 5 JJBARN O=[N+]([O-])c1cnn(Cc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c1 ZINC000013643996 555549337 /nfs/dbraw/zinc/54/93/37/555549337.db2.gz XBWJJKKTMGYDEK-UHFFFAOYSA-N 0 0 478.444 4.645 50 5 JJBARN O=C(Nc1ccc(I)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009850571 555553123 /nfs/dbraw/zinc/55/31/23/555553123.db2.gz ASJWBMVUIIZOOV-UHFFFAOYSA-N 0 0 471.682 4.705 50 5 JJBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 ZINC000009971688 555569983 /nfs/dbraw/zinc/56/99/83/555569983.db2.gz IKYZJPWSCWAWRM-UHFFFAOYSA-N 0 0 486.572 4.519 50 5 JJBARN CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] ZINC000009971769 555570187 /nfs/dbraw/zinc/57/01/87/555570187.db2.gz POBBGSFTNUJYDC-UHFFFAOYSA-N 0 0 475.387 4.778 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060302 555612614 /nfs/dbraw/zinc/61/26/14/555612614.db2.gz NATOKUDHFORUJM-PKTZIBPZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060291 555612648 /nfs/dbraw/zinc/61/26/48/555612648.db2.gz BVVAEYXHSTXRQL-XZOQPEGZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060409 555613190 /nfs/dbraw/zinc/61/31/90/555613190.db2.gz CURHWWJWBBIZPA-VXKWHMMOSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060413 555613229 /nfs/dbraw/zinc/61/32/29/555613229.db2.gz SHJFILJUMHSTBW-VXKWHMMOSA-N 0 0 455.474 4.576 50 5 JJBARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 ZINC000013786470 555619136 /nfs/dbraw/zinc/61/91/36/555619136.db2.gz OVQWWVROWLHQAC-LJQANCHMSA-N 0 0 451.797 4.639 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013787916 555619777 /nfs/dbraw/zinc/61/97/77/555619777.db2.gz JQULETKQGCNLTD-NJDAHSKKSA-N 0 0 499.401 4.545 50 5 JJBARN O=C(/C=C\c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000013810178 555625135 /nfs/dbraw/zinc/62/51/35/555625135.db2.gz HEDWEZLKHREXHS-KTKRTIGZSA-N 0 0 488.500 4.653 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013815634 555629346 /nfs/dbraw/zinc/62/93/46/555629346.db2.gz CIEPJQVBYARERO-AALWMKDKSA-N 0 0 485.565 4.722 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000013839021 555630935 /nfs/dbraw/zinc/63/09/35/555630935.db2.gz SVFRHZYVFMVDOQ-DNQXCXABSA-N 0 0 469.501 4.885 50 5 JJBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(F)cc1 ZINC000013856538 555634641 /nfs/dbraw/zinc/63/46/41/555634641.db2.gz GJPJPURYLXHNEI-UHFFFAOYSA-N 0 0 466.421 4.671 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3C)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133614 555657862 /nfs/dbraw/zinc/65/78/62/555657862.db2.gz GDFHCAOUCMOMTA-FQEVSTJZSA-N 0 0 465.535 4.639 50 5 JJBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(C(F)(F)F)nn3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020134514 555659016 /nfs/dbraw/zinc/65/90/16/555659016.db2.gz RKKXCOGWUGVKOI-SFHVURJKSA-N 0 0 472.427 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CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214685 555710379 /nfs/dbraw/zinc/71/03/79/555710379.db2.gz UQUNKHCLXLHUIZ-ROUUACIJSA-N 0 0 457.943 4.862 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)cc1 ZINC000010441919 555711364 /nfs/dbraw/zinc/71/13/64/555711364.db2.gz AQYLQMMDLIKYKU-UHFFFAOYSA-N 0 0 460.515 4.642 50 5 JJBARN CSc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)o2)cc1 ZINC000020241200 555736619 /nfs/dbraw/zinc/73/66/19/555736619.db2.gz IDUWYVJOYZOAPA-UHFFFAOYSA-N 0 0 498.630 4.862 50 5 JJBARN COc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020258381 555744027 /nfs/dbraw/zinc/74/40/27/555744027.db2.gz SWTCBMSPJUGPRW-UHFFFAOYSA-N 0 0 472.505 4.580 50 5 JJBARN O=C(COC(=O)c1cccnc1SCC(F)(F)F)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000014246230 555749078 /nfs/dbraw/zinc/74/90/78/555749078.db2.gz OCHUQQCEHOSJSU-UHFFFAOYSA-N 0 0 498.464 4.563 50 5 JJBARN 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O=C(/C=C/c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292190 569740020 /nfs/dbraw/zinc/74/00/20/569740020.db2.gz ONIHVKPFYNKTLN-CCEZHUSRSA-N 0 0 468.513 4.972 50 5 JJBARN COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1 ZINC000100520117 569763519 /nfs/dbraw/zinc/76/35/19/569763519.db2.gz FJOOXMFFILCEPE-VWLOTQADSA-N 0 0 485.500 4.628 50 5 JJBARN CC(C)C(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384540 569785729 /nfs/dbraw/zinc/78/57/29/569785729.db2.gz INBKRTMXEHXCNH-UHFFFAOYSA-N 0 0 483.572 4.877 50 5 JJBARN CCOCCOc1nc(-c2ccc(C)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384806 569785859 /nfs/dbraw/zinc/78/58/59/569785859.db2.gz DMSNUHLBRRPWOX-UHFFFAOYSA-N 0 0 487.516 4.819 50 5 JJBARN COc1cccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000037384796 569785863 /nfs/dbraw/zinc/78/58/63/569785863.db2.gz WIUDOCDPQQBIMP-UHFFFAOYSA-N 0 0 473.489 4.891 50 5 JJBARN 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O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000102741940 569819097 /nfs/dbraw/zinc/81/90/97/569819097.db2.gz GJVYHXULAHPFTM-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102752140 569820808 /nfs/dbraw/zinc/82/08/08/569820808.db2.gz PNRAUUFHWKLZIG-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cc3cc([N+](=O)[O-])ccc3[nH]1)CC2 ZINC000040157223 569821456 /nfs/dbraw/zinc/82/14/56/569821456.db2.gz QVAVYXXLHUCSBU-QHCPKHFHSA-N 0 0 463.515 4.943 50 5 JJBARN Cc1ccc(C2=N/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000103863499 569838431 /nfs/dbraw/zinc/83/84/31/569838431.db2.gz QZTYYNWEVZOKJG-ZDLGFXPLSA-N 0 0 490.384 4.856 50 5 JJBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000103910950 569838969 /nfs/dbraw/zinc/83/89/69/569838969.db2.gz PDDDBCWLXUFQFZ-LSDHHAIUSA-N 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/nfs/dbraw/zinc/00/87/42/194008742.db2.gz VHWKESQDKQYZDL-UHFFFAOYSA-N 0 0 499.476 4.700 50 5 JJBARN O=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cccc(I)c1 ZINC000001002276 194001269 /nfs/dbraw/zinc/00/12/69/194001269.db2.gz JEJLLNBZCRIZOS-UHFFFAOYSA-N 0 0 498.170 4.731 50 5 JJBARN COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001023886 194004612 /nfs/dbraw/zinc/00/46/12/194004612.db2.gz WLGRDSROAJMWDJ-UHFFFAOYSA-N 0 0 481.305 4.612 50 5 JJBARN Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000001075064 194017679 /nfs/dbraw/zinc/01/76/79/194017679.db2.gz JDGBTDXOPAHYFA-UHFFFAOYSA-N 0 0 491.834 4.631 50 5 JJBARN Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000001108520 194026364 /nfs/dbraw/zinc/02/63/64/194026364.db2.gz JKCRMSQVKAZCEZ-UHFFFAOYSA-N 0 0 456.458 4.779 50 5 JJBARN O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000001120692 194033639 /nfs/dbraw/zinc/03/36/39/194033639.db2.gz QWQYGEXYRRGTMU-UHFFFAOYSA-N 0 0 481.258 4.515 50 5 JJBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)c1ccc2ccccc2c1 ZINC000001120936 194033710 /nfs/dbraw/zinc/03/37/10/194033710.db2.gz RFHNPMPUDRTDQW-UHFFFAOYSA-N 0 0 480.432 4.588 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 ZINC000001122526 194034472 /nfs/dbraw/zinc/03/44/72/194034472.db2.gz VFLADSVBHQIHSY-UHFFFAOYSA-N 0 0 459.502 4.842 50 5 JJBARN Cc1ccc(C(=O)OCc2ccc(Br)cc2)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001122599 194034550 /nfs/dbraw/zinc/03/45/50/194034550.db2.gz HWPIHUZCLSRBIQ-UHFFFAOYSA-N 0 0 495.285 4.823 50 5 JJBARN CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001113875 194028671 /nfs/dbraw/zinc/02/86/71/194028671.db2.gz VURIDSQRMMBMFM-UHFFFAOYSA-N 0 0 452.323 4.911 50 5 JJBARN Cc1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000001143130 194045924 /nfs/dbraw/zinc/04/59/24/194045924.db2.gz VDDCMCCIIFXAOW-UHFFFAOYSA-N 0 0 459.531 4.941 50 5 JJBARN O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000001165013 194057094 /nfs/dbraw/zinc/05/70/94/194057094.db2.gz CGNAVOJQNTZXAZ-UHFFFAOYSA-N 0 0 484.258 4.616 50 5 JJBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001166793 194057880 /nfs/dbraw/zinc/05/78/80/194057880.db2.gz BWXOPVUXEWKVMX-UHFFFAOYSA-N 0 0 451.870 4.942 50 5 JJBARN CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 ZINC000001151247 194050719 /nfs/dbraw/zinc/05/07/19/194050719.db2.gz SRSCTHCIRDFJFB-GCJKJVERSA-N 0 0 474.307 4.830 50 5 JJBARN O=C(NCc1ccco1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000001159700 194054239 /nfs/dbraw/zinc/05/42/39/194054239.db2.gz UDJNFGWHZHICFM-UHFFFAOYSA-N 0 0 459.911 4.964 50 5 JJBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000001198000 194068124 /nfs/dbraw/zinc/06/81/24/194068124.db2.gz NUFVZFAOKGVCQD-UHFFFAOYSA-N 0 0 451.870 4.942 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1 ZINC000001176815 194061961 /nfs/dbraw/zinc/06/19/61/194061961.db2.gz IBGJAKLKEFSYNY-KRWDZBQOSA-N 0 0 479.718 4.586 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232092 194076847 /nfs/dbraw/zinc/07/68/47/194076847.db2.gz CNGPJOKJFLFXTJ-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232918 194077313 /nfs/dbraw/zinc/07/73/13/194077313.db2.gz CHEZIWQXQDQNMU-AWEZNQCLSA-N 0 0 468.518 4.862 50 5 JJBARN COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000001212238 194071461 /nfs/dbraw/zinc/07/14/61/194071461.db2.gz HODKJEAEWUPLSL-UHFFFAOYSA-N 0 0 455.430 4.850 50 5 JJBARN O=C(COC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000001313152 194083477 /nfs/dbraw/zinc/08/34/77/194083477.db2.gz ULPRFGQITJVBKR-UHFFFAOYSA-N 0 0 456.794 4.988 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)n2c3ccccc3nc2N1 ZINC000001428254 194119590 /nfs/dbraw/zinc/11/95/90/194119590.db2.gz YQTRPDHGOWUUNN-HSZRJFAPSA-N 0 0 469.457 4.601 50 5 JJBARN CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001511628 194126829 /nfs/dbraw/zinc/12/68/29/194126829.db2.gz YMUHFSNRNHMFSN-UHFFFAOYSA-N 0 0 471.513 4.835 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1F ZINC000001772121 194136908 /nfs/dbraw/zinc/13/69/08/194136908.db2.gz NJUCCELSUFZQJY-UHFFFAOYSA-N 0 0 479.439 4.596 50 5 JJBARN Cc1ccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1 ZINC000001787048 194140109 /nfs/dbraw/zinc/14/01/09/194140109.db2.gz NCGDHPIVTKPVQP-MRXNPFEDSA-N 0 0 461.689 4.658 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])o1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000001747088 194133472 /nfs/dbraw/zinc/13/34/72/194133472.db2.gz VOAMRUDQMVZNSA-UHFFFAOYSA-N 0 0 467.865 4.564 50 5 JJBARN O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002064362 194156539 /nfs/dbraw/zinc/15/65/39/194156539.db2.gz FRHDZWLQTMKUPC-UHFFFAOYSA-N 0 0 450.501 4.704 50 5 JJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2C2CCCCC2)cc1OC ZINC000002208769 194158262 /nfs/dbraw/zinc/15/82/62/194158262.db2.gz ZJTFUMURKCNPGK-UHFFFAOYSA-N 0 0 473.573 4.556 50 5 JJBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C ZINC000002756436 194165459 /nfs/dbraw/zinc/16/54/59/194165459.db2.gz RYOSPXVQPHMSSG-UHFFFAOYSA-N 0 0 471.732 4.560 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(C)nc(N3CCC(C)CC3)c2c1C ZINC000002924640 194170601 /nfs/dbraw/zinc/17/06/01/194170601.db2.gz ICWHPVSHYOIDAN-UHFFFAOYSA-N 0 0 455.540 4.714 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002982451 194194507 /nfs/dbraw/zinc/19/45/07/194194507.db2.gz RCZRIEYAPJRIRL-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000003000358 194198801 /nfs/dbraw/zinc/19/88/01/194198801.db2.gz WWCCJPDJQSJYMZ-UHFFFAOYSA-N 0 0 477.904 4.971 50 5 JJBARN CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000003020568 194208459 /nfs/dbraw/zinc/20/84/59/194208459.db2.gz PGYDQKRIKYBLDC-UHFFFAOYSA-N 0 0 460.895 4.732 50 5 JJBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000003020895 194208660 /nfs/dbraw/zinc/20/86/60/194208660.db2.gz WGZGTZAYDIQBDW-UHFFFAOYSA-N 0 0 465.531 4.573 50 5 JJBARN CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000003097060 194225311 /nfs/dbraw/zinc/22/53/11/194225311.db2.gz CYQKBKRHOQOJON-UHFFFAOYSA-N 0 0 465.849 4.647 50 5 JJBARN O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000003096270 194225373 /nfs/dbraw/zinc/22/53/73/194225373.db2.gz SQDHVHXSRZMCTQ-AWEZNQCLSA-N 0 0 467.534 4.896 50 5 JJBARN O=C(Nc1cc(Cl)cc(Cl)c1)OCCS[C@@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21 ZINC000003129116 194229319 /nfs/dbraw/zinc/22/93/19/194229319.db2.gz XLDWOJLUURMEFR-OAHLLOKOSA-N 0 0 477.347 4.712 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000003142830 194231448 /nfs/dbraw/zinc/23/14/48/194231448.db2.gz GHWOUYJFGZAZHO-UHFFFAOYSA-N 0 0 493.560 4.939 50 5 JJBARN O=C(CCCCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003183569 194235562 /nfs/dbraw/zinc/23/55/62/194235562.db2.gz BWYHKBCFJPNXPW-UHFFFAOYSA-N 0 0 455.254 4.947 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000003183897 194235837 /nfs/dbraw/zinc/23/58/37/194235837.db2.gz DHUPQXIIKIUASU-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN O=C1c2ccccc2C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000003220696 194242225 /nfs/dbraw/zinc/24/22/25/194242225.db2.gz FWNQQOSANRLFDU-WOJGMQOQSA-N 0 0 477.860 4.613 50 5 JJBARN COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000003235391 194246977 /nfs/dbraw/zinc/24/69/77/194246977.db2.gz SVEHGLMWDPQJTO-UHFFFAOYSA-N 0 0 478.244 4.786 50 5 JJBARN CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003274887 194259877 /nfs/dbraw/zinc/25/98/77/194259877.db2.gz NHSIZYMCXXCGLB-UHFFFAOYSA-N 0 0 486.604 4.839 50 5 JJBARN C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003293643 194268651 /nfs/dbraw/zinc/26/86/51/194268651.db2.gz QSHGRCJPZSNNLO-CYBMUJFWSA-N 0 0 466.548 4.633 50 5 JJBARN O=c1nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)[nH]c2scc(-c3ccccc3)c21 ZINC000003327570 194283719 /nfs/dbraw/zinc/28/37/19/194283719.db2.gz PCQWONUZFIJWDU-UHFFFAOYSA-N 0 0 453.501 4.719 50 5 JJBARN CCc1nc2ccc(C(=O)N(Cc3nnc(-c4cccc([N+](=O)[O-])c4)o3)C(C)C)cc2nc1CC ZINC000003330221 194285124 /nfs/dbraw/zinc/28/51/24/194285124.db2.gz XAOUMSJFXQDGPS-UHFFFAOYSA-N 0 0 474.521 4.764 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-] ZINC000003333458 194286675 /nfs/dbraw/zinc/28/66/75/194286675.db2.gz CUKBTMZGDDCAOA-UHFFFAOYSA-N 0 0 462.487 4.613 50 5 aggregator JJBARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])cc1OC ZINC000003411814 194316040 /nfs/dbraw/zinc/31/60/40/194316040.db2.gz REYZBXUFYPUFNB-MRVPVSSYSA-N 0 0 477.684 4.756 50 5 JJBARN COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000003444399 194326639 /nfs/dbraw/zinc/32/66/39/194326639.db2.gz SOYNTCHWYBENQK-UHFFFAOYSA-N 0 0 461.499 4.797 50 5 JJBARN O=[N+]([O-])c1cc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2c(c1)COCO2 ZINC000003524835 194335064 /nfs/dbraw/zinc/33/50/64/194335064.db2.gz WBTKCXKPFPOXNH-UHFFFAOYSA-N 0 0 499.328 4.752 50 5 JJBARN O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1cccc(I)c1 ZINC000003613780 194340992 /nfs/dbraw/zinc/34/09/92/194340992.db2.gz ROWRBKLHTRAXDO-UHFFFAOYSA-N 0 0 469.238 4.566 50 5 JJBARN Cc1ccc(S(=O)(=O)n2cc(Cc3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000003672281 194358843 /nfs/dbraw/zinc/35/88/43/194358843.db2.gz JHPIOVDHSWPOTD-UHFFFAOYSA-N 0 0 451.460 4.594 50 5 JJBARN COc1ccc(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003878072 194366103 /nfs/dbraw/zinc/36/61/03/194366103.db2.gz XEFMJFJTBDGMJD-OAHLLOKOSA-N 0 0 453.109 4.795 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1Cl ZINC000003878101 194366152 /nfs/dbraw/zinc/36/61/52/194366152.db2.gz PWFSYTKCMSJTQO-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000004003309 194368666 /nfs/dbraw/zinc/36/86/66/194368666.db2.gz ADFJEXRKPDLKOJ-UHFFFAOYSA-N 0 0 485.338 4.525 50 5 JJBARN Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1[N+](=O)[O-] ZINC000004112130 194379695 /nfs/dbraw/zinc/37/96/95/194379695.db2.gz DUCMSZNCDCPWHI-UHFFFAOYSA-N 0 0 491.525 4.959 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1N1CCCCC1 ZINC000008384649 194438439 /nfs/dbraw/zinc/43/84/39/194438439.db2.gz IPJXEIHYTVWRGJ-UHFFFAOYSA-N 0 0 479.459 4.839 50 5 JJBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009113652 194533408 /nfs/dbraw/zinc/53/34/08/194533408.db2.gz IOUOCBCNLXQONV-UHFFFAOYSA-N 0 0 476.964 4.773 50 5 JJBARN CCCOc1c(Cl)cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OCC ZINC000009128021 194555480 /nfs/dbraw/zinc/55/54/80/194555480.db2.gz FWXJWWNXADSQTR-UHFFFAOYSA-N 0 0 461.858 4.843 50 5 JJBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009335307 194696551 /nfs/dbraw/zinc/69/65/51/194696551.db2.gz HOMGAOOCPRICFM-SFHVURJKSA-N 0 0 459.252 4.796 50 5 JJBARN CSc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1[N+](=O)[O-] ZINC000009413999 194760224 /nfs/dbraw/zinc/76/02/24/194760224.db2.gz SICMZNDXCMHAGG-UHFFFAOYSA-N 0 0 463.361 4.559 50 5 JJBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009601750 194804526 /nfs/dbraw/zinc/80/45/26/194804526.db2.gz CYJPKUZBERDLBL-UHFFFAOYSA-N 0 0 495.377 4.932 50 5 JJBARN COc1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009614277 194821578 /nfs/dbraw/zinc/82/15/78/194821578.db2.gz OEIKMINIUOYGDU-UHFFFAOYSA-N 0 0 489.557 4.700 50 5 JJBARN C[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009635205 194838183 /nfs/dbraw/zinc/83/81/83/194838183.db2.gz YBRMNVBBFZXLDB-OXFRDRNISA-N 0 0 459.430 4.580 50 5 JJBARN CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)CC2)cc1 ZINC000009668739 194868329 /nfs/dbraw/zinc/86/83/29/194868329.db2.gz UCXHFSBTJBIPNS-UHFFFAOYSA-N 0 0 472.545 4.680 50 5 JJBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NCc1ccc(Cl)cc1 ZINC000009860245 195000701 /nfs/dbraw/zinc/00/07/01/195000701.db2.gz ASIRDXYUSGBAKP-UHFFFAOYSA-N 0 0 495.974 4.885 50 5 JJBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)c1 ZINC000009891913 195015650 /nfs/dbraw/zinc/01/56/50/195015650.db2.gz YLPZBVVJZRGJAG-UHFFFAOYSA-N 0 0 474.561 4.611 50 5 JJBARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C ZINC000009883949 195012557 /nfs/dbraw/zinc/01/25/57/195012557.db2.gz WWRGMSKFJPVWCW-UHFFFAOYSA-N 0 0 482.876 4.666 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1S(=O)(=O)c1ccccc1 ZINC000009958530 195037732 /nfs/dbraw/zinc/03/77/32/195037732.db2.gz DSMCLUOMFICABF-UHFFFAOYSA-N 0 0 477.926 4.560 50 5 JJBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012624841 195059199 /nfs/dbraw/zinc/05/91/99/195059199.db2.gz CRSWVSWOFYRMAN-CHWSQXEVSA-N 0 0 481.336 4.574 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000012609349 195053505 /nfs/dbraw/zinc/05/35/05/195053505.db2.gz OXLKUFWDPUVJQZ-UHFFFAOYSA-N 0 0 487.357 4.801 50 5 JJBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])C1 ZINC000012616315 195055005 /nfs/dbraw/zinc/05/50/05/195055005.db2.gz CQGSIVSGCYAKGO-ZDUSSCGKSA-N 0 0 466.321 4.933 50 5 JJBARN O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000012621183 195056865 /nfs/dbraw/zinc/05/68/65/195056865.db2.gz WZQWTWSAMZYKMT-UHFFFAOYSA-N 0 0 473.268 4.928 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000012621595 195057174 /nfs/dbraw/zinc/05/71/74/195057174.db2.gz HWZLVDFTDRTLKS-UHFFFAOYSA-N 0 0 490.394 4.556 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012621632 195057186 /nfs/dbraw/zinc/05/71/86/195057186.db2.gz XKEIXIMBFWINBZ-UHFFFAOYSA-N 0 0 478.358 4.687 50 5 JJBARN COc1ccc2c(C)cc3nnc(Sc4ccc(S(=O)(=O)C(F)(F)F)cc4[N+](=O)[O-])n3c2c1 ZINC000012644092 195072842 /nfs/dbraw/zinc/07/28/42/195072842.db2.gz OBAWIYCMXBXTPA-UHFFFAOYSA-N 0 0 498.464 4.552 50 5 JJBARN O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012648232 195074723 /nfs/dbraw/zinc/07/47/23/195074723.db2.gz LMZHNDHRXYMQFY-UHFFFAOYSA-N 0 0 479.587 4.812 50 5 JJBARN O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012649562 195075251 /nfs/dbraw/zinc/07/52/51/195075251.db2.gz UJPYXFDNESHCSZ-UHFFFAOYSA-N 0 0 460.515 4.960 50 5 JJBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1 ZINC000012632082 195064284 /nfs/dbraw/zinc/06/42/84/195064284.db2.gz HEAOFQZEURRIHZ-CMGXPFNDSA-N 0 0 483.609 4.567 50 5 JJBARN CCNc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000012652743 195077045 /nfs/dbraw/zinc/07/70/45/195077045.db2.gz DTFZVJALPHSOIS-JTQLQIEISA-N 0 0 459.808 4.883 50 5 JJBARN CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012798176 195137708 /nfs/dbraw/zinc/13/77/08/195137708.db2.gz KMEBDJXUFCJXPC-OALUTQOASA-N 0 0 461.566 4.806 50 5 JJBARN CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000020678731 195202997 /nfs/dbraw/zinc/20/29/97/195202997.db2.gz WQAMFMBDKWGGGE-UHFFFAOYSA-N 0 0 494.997 4.809 50 5 JJBARN CCCC(=O)OCCNc1cc(SCc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-] ZINC000020684510 195204821 /nfs/dbraw/zinc/20/48/21/195204821.db2.gz NLOKPRLWDTVJAH-UHFFFAOYSA-N 0 0 450.904 4.832 50 5 JJBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(SCc4cccnc4)c([N+](=O)[O-])c3)CC2)c1 ZINC000020663531 195197144 /nfs/dbraw/zinc/19/71/44/195197144.db2.gz XDCWBQPWJIUKBM-UHFFFAOYSA-N 0 0 462.575 4.861 50 5 JJBARN Cc1ccc(N2C(=O)c3cc([N+](=O)[O-])c(N4CCN(c5cccc(C)c5)[C@H](C)C4)cc3C2=O)cc1 ZINC000020760090 195217445 /nfs/dbraw/zinc/21/74/45/195217445.db2.gz GLTPYYSJRRPUIW-LJQANCHMSA-N 0 0 470.529 4.727 50 5 JJBARN COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2[N+](=O)[O-])CC1 ZINC000020897699 195240216 /nfs/dbraw/zinc/24/02/16/195240216.db2.gz BXLVUSXBCLYDHM-UHFFFAOYSA-N 0 0 471.517 4.955 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988469 195261427 /nfs/dbraw/zinc/26/14/27/195261427.db2.gz AXDYGJNFSCMPNR-QHCPKHFHSA-N 0 0 459.481 4.696 50 5 JJBARN O=C(c1ccc(S(=O)(=O)Cc2cccc(F)c2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1 ZINC000021145968 195281410 /nfs/dbraw/zinc/28/14/10/195281410.db2.gz CYWWZILHHIIGCA-UHFFFAOYSA-N 0 0 496.560 4.803 50 5 JJBARN Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])[C@@H]2c2cccs2)cc1 ZINC000021469395 195302360 /nfs/dbraw/zinc/30/23/60/195302360.db2.gz BRFCDINLJBJPLH-MHECFPHRSA-N 0 0 493.541 4.631 50 5 JJBARN COc1cc(C(=O)Nc2cccc(CSc3ccccn3)c2)c([N+](=O)[O-])c(OC)c1OC ZINC000058200921 195373188 /nfs/dbraw/zinc/37/31/88/195373188.db2.gz CHKYAIBFDFQVCG-UHFFFAOYSA-N 0 0 455.492 4.560 50 5 JJBARN CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000096292441 130045157 /nfs/dbraw/zinc/04/51/57/130045157.db2.gz QASBNQDCPQEZJZ-UHFFFAOYSA-N 0 0 469.545 4.549 50 5 JJBARN CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000103066606 130469060 /nfs/dbraw/zinc/46/90/60/130469060.db2.gz DTZHNJHTBVJXBG-UHFFFAOYSA-N 0 0 458.902 4.548 50 5 JJBARN CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000033076978 519483382 /nfs/dbraw/zinc/48/33/82/519483382.db2.gz HJBJOEHQZUCLIZ-UHFFFAOYSA-N 0 0 480.590 4.925 50 5 JJBARN CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000004198944 519862547 /nfs/dbraw/zinc/86/25/47/519862547.db2.gz SLVJAHJLTWBVTK-UHFFFAOYSA-N 0 0 458.492 4.682 50 5 JJBARN CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2s1 ZINC000022535480 519880609 /nfs/dbraw/zinc/88/06/09/519880609.db2.gz CUKYALQSPQQKCR-UHFFFAOYSA-N 0 0 453.524 4.796 50 5 JJBARN CCCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000016383888 519915118 /nfs/dbraw/zinc/91/51/18/519915118.db2.gz WKOUUWDNSNJXGV-UHFFFAOYSA-N 0 0 454.527 4.975 50 5 JJBARN CCNc1cc(Nc2ccc(Br)cc2Br)c([N+](=O)[O-])c2nonc21 ZINC000027532374 520274932 /nfs/dbraw/zinc/27/49/32/520274932.db2.gz CCZKLAFHAPNEGI-UHFFFAOYSA-N 0 0 457.082 4.831 50 5 JJBARN CCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(OC)cc1 ZINC000002286436 520602727 /nfs/dbraw/zinc/60/27/27/520602727.db2.gz NHECPZFKDZGKQT-JWGURIENSA-N 0 0 463.490 4.551 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)Cc1ccccc1 ZINC000004150490 521387731 /nfs/dbraw/zinc/38/77/31/521387731.db2.gz XRHQVCGYZJHUHX-UHFFFAOYSA-N 0 0 467.503 4.575 50 5 JJBARN CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O ZINC000001183404 521527470 /nfs/dbraw/zinc/52/74/70/521527470.db2.gz BILQTHPWBPVUDI-YVLHZVERSA-N 0 0 463.309 4.993 50 5 JJBARN COc1cc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2cc(C)cc(C)c2)cc(OC)c1OC ZINC000002214611 521903707 /nfs/dbraw/zinc/90/37/07/521903707.db2.gz KBHUVOVDYWFRMW-UHFFFAOYSA-N 0 0 497.551 4.547 50 5 JJBARN CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000095469911 522456157 /nfs/dbraw/zinc/45/61/57/522456157.db2.gz RPBAYEQRXACRFU-JOCHJYFZSA-N 0 0 451.910 4.847 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c(=O)n1C[C@@H]1CCCO1 ZINC000002221629 522469340 /nfs/dbraw/zinc/46/93/40/522469340.db2.gz CHPZOVSESYHBLL-KRWDZBQOSA-N 0 0 473.964 4.738 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1Cc1ccccc1 ZINC000002304235 522469550 /nfs/dbraw/zinc/46/95/50/522469550.db2.gz FATGVVAEMBNCPJ-UHFFFAOYSA-N 0 0 475.552 4.962 50 5 JJBARN COCc1cc(C)nc2sc([C@@H](O)c3ccccc3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c21 ZINC000012445364 522919773 /nfs/dbraw/zinc/91/97/73/522919773.db2.gz HDPUNCKABGPTOQ-NRFANRHFSA-N 0 0 463.515 4.993 50 5 JJBARN CC[C@@H](Sc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1OC ZINC000002913103 523086515 /nfs/dbraw/zinc/08/65/15/523086515.db2.gz XCFBVWPDNPRDKQ-HXUWFJFHSA-N 0 0 467.503 4.727 50 5 aggregator JJBARN COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1OC ZINC000012442265 523161313 /nfs/dbraw/zinc/16/13/13/523161313.db2.gz NOHKBZXPOBRWJK-UHFFFAOYSA-N 0 0 479.518 4.790 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1OC ZINC000006162838 523259191 /nfs/dbraw/zinc/25/91/91/523259191.db2.gz XDAPPDJSUJYXGQ-UHFFFAOYSA-N 0 0 491.529 4.591 50 5 JJBARN COc1ccc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)cc1S(=O)(=O)NC(C)C ZINC000008824543 523400115 /nfs/dbraw/zinc/40/01/15/523400115.db2.gz SMTZLXRAZNMEOX-FYWRMAATSA-N 0 0 490.581 4.840 50 5 JJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2Cl)cc1 ZINC000002328421 523984833 /nfs/dbraw/zinc/98/48/33/523984833.db2.gz JTKAPHIIZZOJRL-UHFFFAOYSA-N 0 0 471.944 4.820 50 5 JJBARN COc1ccc(CCn2c3ncn(CCc4ccccc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002363001 523986252 /nfs/dbraw/zinc/98/62/52/523986252.db2.gz FQPPAONNLVIUJC-UHFFFAOYSA-N 0 0 475.552 4.788 50 5 JJBARN Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000004186188 524144895 /nfs/dbraw/zinc/14/48/95/524144895.db2.gz WFIRKQHQJOPDPS-UHFFFAOYSA-N 0 0 485.519 4.857 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1 ZINC000027522131 524192493 /nfs/dbraw/zinc/19/24/93/524192493.db2.gz OKIHJULUQHXJES-NDENLUEZSA-N 0 0 469.856 4.806 50 5 JJBARN Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000016361199 524232668 /nfs/dbraw/zinc/23/26/68/524232668.db2.gz PPSKXEPVHHZSQT-UHFFFAOYSA-N 0 0 467.547 4.861 50 5 JJBARN Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000014943630 524290074 /nfs/dbraw/zinc/29/00/74/524290074.db2.gz UOWSYDNNPCVQGP-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc(Cl)ccc2OC)cc1 ZINC000027522140 524451003 /nfs/dbraw/zinc/45/10/03/524451003.db2.gz GGHKKEJTDDXGHW-BKUYFWCQSA-N 0 0 481.892 4.675 50 5 JJBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000012446069 524475840 /nfs/dbraw/zinc/47/58/40/524475840.db2.gz SDNNOQDZPFGVOV-UHFFFAOYSA-N 0 0 495.583 4.878 50 5 JJBARN COc1ccccc1Oc1nc(N2CCCCC2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000034755606 524696475 /nfs/dbraw/zinc/69/64/75/524696475.db2.gz ZBKPJINXZUUBBI-UHFFFAOYSA-N 0 0 475.549 4.734 50 5 JJBARN Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016319420 525238867 /nfs/dbraw/zinc/23/88/67/525238867.db2.gz ZBPCBOAYQLFDJX-UHFFFAOYSA-N 0 0 478.892 4.517 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000016670990 525340934 /nfs/dbraw/zinc/34/09/34/525340934.db2.gz UHJXARPPPLENDZ-RRDXFFBTSA-N 0 0 478.504 4.920 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000020436300 525469544 /nfs/dbraw/zinc/46/95/44/525469544.db2.gz ACHVMYZYLSPURW-UHFFFAOYSA-N 0 0 464.908 4.525 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000016045978 525469845 /nfs/dbraw/zinc/46/98/45/525469845.db2.gz VHEBGGHBYRZJDH-INIZCTEOSA-N 0 0 475.530 4.970 50 5 JJBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000036357946 525490024 /nfs/dbraw/zinc/49/00/24/525490024.db2.gz IKBVOIXQMOKOFK-VWLOTQADSA-N 0 0 483.484 4.856 50 5 JJBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccs3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461816 525519363 /nfs/dbraw/zinc/51/93/63/525519363.db2.gz LLZVWOHYEAMJOV-NTEUORMPSA-N 0 0 457.489 4.622 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000002092557 525588689 /nfs/dbraw/zinc/58/86/89/525588689.db2.gz YLAHARPFSUADOY-HSZRJFAPSA-N 0 0 493.581 4.862 50 5 JJBARN Cc1cc2nc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3O)oc2c(C)c1 ZINC000009304805 525665724 /nfs/dbraw/zinc/66/57/24/525665724.db2.gz SJTBNLORIWUFPC-UHFFFAOYSA-N 0 0 488.500 4.814 50 5 JJBARN C[C@@]1(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1(Br)Br ZINC000002089701 525812524 /nfs/dbraw/zinc/81/25/24/525812524.db2.gz NISFZVZOWUCPGL-ZDUSSCGKSA-N 0 0 461.135 4.553 50 5 JJBARN Cc1c(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000016425116 525832945 /nfs/dbraw/zinc/83/29/45/525832945.db2.gz JLFLVDGSDKEPPI-UHFFFAOYSA-N 0 0 497.617 4.776 50 5 JJBARN Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cccc1[N+](=O)[O-] ZINC000016425067 525862223 /nfs/dbraw/zinc/86/22/23/525862223.db2.gz RSIYUVIDCRORFF-UHFFFAOYSA-N 0 0 459.911 4.634 50 5 JJBARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000008814642 525925062 /nfs/dbraw/zinc/92/50/62/525925062.db2.gz OMKOMBZKXRCQCI-GFCCVEGCSA-N 0 0 458.729 4.671 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000002639308 526211886 /nfs/dbraw/zinc/21/18/86/526211886.db2.gz VBKRBJMQTWRKFJ-QGZVFWFLSA-N 0 0 484.892 4.546 50 5 JJBARN Cc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1S(=O)(=O)N1CCCCC1 ZINC000025395557 526238245 /nfs/dbraw/zinc/23/82/45/526238245.db2.gz DISINQOWXNZWQP-UHFFFAOYSA-N 0 0 491.565 4.786 50 5 JJBARN Cc1nn(Cc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c(C)c1[N+](=O)[O-] ZINC000022710336 526287071 /nfs/dbraw/zinc/28/70/71/526287071.db2.gz AAZFFNKMSKZBKT-UHFFFAOYSA-N 0 0 474.506 4.534 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008827419 526375193 /nfs/dbraw/zinc/37/51/93/526375193.db2.gz KDLFLTWZTTVLGT-QGZVFWFLSA-N 0 0 498.314 4.978 50 5 JJBARN O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008684640 526650658 /nfs/dbraw/zinc/65/06/58/526650658.db2.gz JSIUIRIMMQFPTA-UHFFFAOYSA-N 0 0 489.915 4.984 50 5 aggregator JJBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020519244 526797387 /nfs/dbraw/zinc/79/73/87/526797387.db2.gz IQEGCBKLGKPGQO-TUGCOKMYSA-N 0 0 489.528 4.553 50 5 JJBARN O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002219094 527067600 /nfs/dbraw/zinc/06/76/00/527067600.db2.gz CWHAWZLHIZGHHE-UHFFFAOYSA-N 0 0 496.545 4.714 50 5 JJBARN O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033556574 527092047 /nfs/dbraw/zinc/09/20/47/527092047.db2.gz WLJMEFSYBOLEHU-AYFYJWBDSA-N 0 0 480.645 4.754 50 5 JJBARN O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 ZINC000002475745 527111857 /nfs/dbraw/zinc/11/18/57/527111857.db2.gz IZWPYQVYNFHEET-VQTJNVASSA-N 0 0 499.376 4.505 50 5 JJBARN Cc1nc2cc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)ccc2n1-c1ccccc1 ZINC000009962783 527119332 /nfs/dbraw/zinc/11/93/32/527119332.db2.gz DUJFRZUOACICKY-UHFFFAOYSA-N 0 0 455.430 4.649 50 5 JJBARN O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000009425689 527132016 /nfs/dbraw/zinc/13/20/16/527132016.db2.gz UZPLRSNAASBGMC-UHFFFAOYSA-N 0 0 483.274 4.612 50 5 JJBARN Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000016266108 527159941 /nfs/dbraw/zinc/15/99/41/527159941.db2.gz PFZNVFSLIFTLEL-UHFFFAOYSA-N 0 0 467.437 4.609 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(I)cc1 ZINC000016667057 527328264 /nfs/dbraw/zinc/32/82/64/527328264.db2.gz CZYXNCFOGKOOFC-UHFFFAOYSA-N 0 0 453.114 4.870 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1nnc(-c2ccccc2)c2ccccc21 ZINC000016046246 527338488 /nfs/dbraw/zinc/33/84/88/527338488.db2.gz DYGCSAPVYWTQTA-UHFFFAOYSA-N 0 0 476.514 4.782 50 5 JJBARN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)sc2nc3ccccc3n12 ZINC000008916319 527431653 /nfs/dbraw/zinc/43/16/53/527431653.db2.gz WEPNADFHLFLTOY-MTJSOVHGSA-N 0 0 463.902 4.598 50 5 JJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1Cc1ccc(Cl)cc1 ZINC000008871108 527460262 /nfs/dbraw/zinc/46/02/62/527460262.db2.gz PGUXEEDEVQVXOW-UHFFFAOYSA-N 0 0 495.926 4.757 50 5 JJBARN CC(C)CN(CCc1nc(-c2ccc(Br)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096278729 535055146 /nfs/dbraw/zinc/05/51/46/535055146.db2.gz SYVXUOFWIOUIAK-UHFFFAOYSA-N 0 0 473.327 4.748 50 5 JJBARN COc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)Cc2ccccc2)cc1 ZINC000096292197 536706562 /nfs/dbraw/zinc/70/65/62/536706562.db2.gz SIPSKPGNASRLNY-UHFFFAOYSA-N 0 0 458.474 4.539 50 5 JJBARN COc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)CCc2ccccc2)cc1 ZINC000096292189 536706590 /nfs/dbraw/zinc/70/65/90/536706590.db2.gz JBNHAAJCLKOZFX-UHFFFAOYSA-N 0 0 472.501 4.581 50 5 JJBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C ZINC000000647306 553728280 /nfs/dbraw/zinc/72/82/80/553728280.db2.gz AEPGTTCHNOAXKY-UHFFFAOYSA-N 0 0 471.732 4.560 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000000817567 553785905 /nfs/dbraw/zinc/78/59/05/553785905.db2.gz VASIKEJNMUCRSA-UHFFFAOYSA-N 0 0 450.491 4.873 50 5 JJBARN O=C(COC(=O)c1cccc(NC(=O)c2ccccc2Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000000836540 553791731 /nfs/dbraw/zinc/79/17/31/553791731.db2.gz KJASBLBVJYSEFG-UHFFFAOYSA-N 0 0 483.274 4.649 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000000872120 553810489 /nfs/dbraw/zinc/81/04/89/553810489.db2.gz BZWNKUGMWXJQII-RUZDIDTESA-N 0 0 469.501 4.615 50 5 JJBARN Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Br)cc3n2)cc1 ZINC000001217898 553933910 /nfs/dbraw/zinc/93/39/10/553933910.db2.gz STIVGKUUNCKLGT-UHFFFAOYSA-N 0 0 466.295 4.960 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002064406 554019411 /nfs/dbraw/zinc/01/94/11/554019411.db2.gz KNZDEJIYLJCJMG-UHFFFAOYSA-N 0 0 466.450 4.678 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000002092597 554036165 /nfs/dbraw/zinc/03/61/65/554036165.db2.gz UPADPZFEOKPQGK-QHCPKHFHSA-N 0 0 479.554 4.553 50 5 biogenic JJBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(C)c3oc(=O)c2c1 ZINC000002148086 554067537 /nfs/dbraw/zinc/06/75/37/554067537.db2.gz WBOGNORRRVMTBD-FQEVSTJZSA-N 0 0 455.507 4.718 50 5 biogenic JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)S1 ZINC000002203414 554091912 /nfs/dbraw/zinc/09/19/12/554091912.db2.gz URDZJRNXCZGNNE-QFIPXVFZSA-N 0 0 484.559 4.710 50 5 JJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2C)cc1OC ZINC000002210567 554094991 /nfs/dbraw/zinc/09/49/91/554094991.db2.gz BSHKMFXQNXKXEW-UHFFFAOYSA-N 0 0 468.509 4.738 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c(=O)n1Cc1ccccc1 ZINC000002307470 554142545 /nfs/dbraw/zinc/14/25/45/554142545.db2.gz ZXBXOVBFHWJTBP-UHFFFAOYSA-N 0 0 461.525 4.903 50 5 JJBARN CN(C(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccc(-c2ccc(CO)o2)c1 ZINC000002350214 554161107 /nfs/dbraw/zinc/16/11/07/554161107.db2.gz ZFIJVQIFKUQECO-UHFFFAOYSA-N 0 0 477.498 4.758 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c(=O)n1CCC(C)C ZINC000002395392 554182218 /nfs/dbraw/zinc/18/22/18/554182218.db2.gz HFDSABJGMJONSA-UHFFFAOYSA-N 0 0 469.545 4.663 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1 ZINC000002397239 554183701 /nfs/dbraw/zinc/18/37/01/554183701.db2.gz YLIJZCOXNGKXQC-UHFFFAOYSA-N 0 0 489.535 4.682 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002407257 554189495 /nfs/dbraw/zinc/18/94/95/554189495.db2.gz NIINDCOXZXRCHU-UHFFFAOYSA-N 0 0 477.952 4.681 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002428168 554203056 /nfs/dbraw/zinc/20/30/56/554203056.db2.gz LQYSTPJVKVNJIK-UHFFFAOYSA-N 0 0 461.953 4.731 50 5 JJBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1)CCCC3 ZINC000002431682 554205167 /nfs/dbraw/zinc/20/51/67/554205167.db2.gz AKFMCGDHCUFZSC-UHFFFAOYSA-N 0 0 467.934 4.703 50 5 JJBARN CCCCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002434251 554206788 /nfs/dbraw/zinc/20/67/88/554206788.db2.gz OEQCZPCUNOIUHT-UHFFFAOYSA-N 0 0 464.518 4.776 50 5 JJBARN O=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)c2c(c1)COCO2 ZINC000002656964 554271977 /nfs/dbraw/zinc/27/19/77/554271977.db2.gz JIOIBDWDFWRSMN-UHFFFAOYSA-N 0 0 470.532 4.639 50 5 JJBARN O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002682666 554282117 /nfs/dbraw/zinc/28/21/17/554282117.db2.gz LAQSXJDBUJQZHU-CQSZACIVSA-N 0 0 467.534 4.896 50 5 JJBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccc(F)cc1 ZINC000002685935 554283022 /nfs/dbraw/zinc/28/30/22/554283022.db2.gz MBHHTOJLMGYQCY-OAQYLSRUSA-N 0 0 457.820 4.710 50 5 JJBARN Cc1nn(CCCn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000002733645 554317934 /nfs/dbraw/zinc/31/79/34/554317934.db2.gz KGSROYGZUXVRPV-UHFFFAOYSA-N 0 0 469.954 4.846 50 5 JJBARN CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746325 554324034 /nfs/dbraw/zinc/32/40/34/554324034.db2.gz JLRFEZARFNWPLA-HNNXBMFYSA-N 0 0 479.547 4.544 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002767612 554334490 /nfs/dbraw/zinc/33/44/90/554334490.db2.gz NNCCSQZWUJJALY-UHFFFAOYSA-N 0 0 467.503 4.954 50 5 JJBARN CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000002805680 554356476 /nfs/dbraw/zinc/35/64/76/554356476.db2.gz WVXSZQZGSZDPSH-UHFFFAOYSA-N 0 0 468.481 4.536 50 5 JJBARN CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002852906 554380604 /nfs/dbraw/zinc/38/06/04/554380604.db2.gz WLRUVSWEBYICQF-UHFFFAOYSA-N 0 0 460.442 4.988 50 5 JJBARN Cc1ccc(N(Cc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)S(C)(=O)=O)cc1C ZINC000002859110 554385570 /nfs/dbraw/zinc/38/55/70/554385570.db2.gz LPAALKQIWLHTEK-UHFFFAOYSA-N 0 0 467.547 4.739 50 5 JJBARN COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002860458 554387095 /nfs/dbraw/zinc/38/70/95/554387095.db2.gz PTGMKWLYMFZDEX-QFIPXVFZSA-N 0 0 460.417 4.594 50 5 JJBARN O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002880205 554402037 /nfs/dbraw/zinc/40/20/37/554402037.db2.gz GVBZJXSMVUWRJL-UHFFFAOYSA-N 0 0 464.272 4.883 50 5 JJBARN COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000002884693 554405819 /nfs/dbraw/zinc/40/58/19/554405819.db2.gz DMMDEVXZDNOOOO-VWLOTQADSA-N 0 0 480.904 4.573 50 5 JJBARN O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002889789 554408420 /nfs/dbraw/zinc/40/84/20/554408420.db2.gz JAIDJODOQMFXHT-UHFFFAOYSA-N 0 0 490.522 4.736 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002979351 554416923 /nfs/dbraw/zinc/41/69/23/554416923.db2.gz WBGFFWFUMWRWNX-UHFFFAOYSA-N 0 0 480.527 4.713 50 5 JJBARN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NC1CCCCC1 ZINC000002999391 554422481 /nfs/dbraw/zinc/42/24/81/554422481.db2.gz YEGFIARDOROQLW-UHFFFAOYSA-N 0 0 470.576 4.998 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004792992 554480017 /nfs/dbraw/zinc/48/00/17/554480017.db2.gz KNQBYBSCXQFILA-JWQCQUIFSA-N 0 0 484.512 4.644 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004792999 554480054 /nfs/dbraw/zinc/48/00/54/554480054.db2.gz KNQBYBSCXQFILA-LOSJGSFVSA-N 0 0 484.512 4.644 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 ZINC000004793003 554480129 /nfs/dbraw/zinc/48/01/29/554480129.db2.gz KNQBYBSCXQFILA-DQEYMECFSA-N 0 0 484.512 4.644 50 5 JJBARN CC(=O)O/N=C(/C)[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000005225409 554487660 /nfs/dbraw/zinc/48/76/60/554487660.db2.gz YLMHXCVWMFRELH-OHRFNPKZSA-N 0 0 474.598 4.939 50 5 biogenic JJBARN CC(=O)c1ccc(-n2c3nc4ccccc4nc3nc2-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000006148285 554511462 /nfs/dbraw/zinc/51/14/62/554511462.db2.gz FOWXIVVABFVABL-UHFFFAOYSA-N 0 0 454.402 4.655 50 5 JJBARN COc1ccc2c(C)cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)nc2c1 ZINC000006154115 554512762 /nfs/dbraw/zinc/51/27/62/554512762.db2.gz CQZXGZYYQBVROO-UHFFFAOYSA-N 0 0 462.325 4.953 50 5 JJBARN COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=c2\sc3nc4c(ccc(C)c4C)n3c2=O)o1 ZINC000006459889 554542216 /nfs/dbraw/zinc/54/22/16/554542216.db2.gz PLCALGKIZMUHNL-ZBKNUEDVSA-N 0 0 481.917 4.904 50 5 JJBARN Cc1nn(Cc2cccc(C(=O)Nc3ccn(C45CC6CC(CC(C6)C4)C5)n3)c2)c(C)c1[N+](=O)[O-] ZINC000008455645 554599877 /nfs/dbraw/zinc/59/98/77/554599877.db2.gz OUSJZIOSBQOVFN-UHFFFAOYSA-N 0 0 474.565 4.831 50 5 JJBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000008743254 554645966 /nfs/dbraw/zinc/64/59/66/554645966.db2.gz MRSPMZVWICCNMA-IBGZPJMESA-N 0 0 460.534 4.739 50 5 JJBARN CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008743490 554646131 /nfs/dbraw/zinc/64/61/31/554646131.db2.gz LAUMAPRSWPCLLA-OAQYLSRUSA-N 0 0 482.489 4.823 50 5 JJBARN C[C@@H](OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000008824993 554712714 /nfs/dbraw/zinc/71/27/14/554712714.db2.gz UZXGRACJRARYFF-CYBMUJFWSA-N 0 0 484.848 4.953 50 5 JJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c1=O ZINC000008836788 554737110 /nfs/dbraw/zinc/73/71/10/554737110.db2.gz IUWSAVGNOPMVFA-UHFFFAOYSA-N 0 0 465.916 4.811 50 5 JJBARN CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000008854788 554750341 /nfs/dbraw/zinc/75/03/41/554750341.db2.gz AKWVYSQQUQMMCZ-UHFFFAOYSA-N 0 0 481.427 4.525 50 5 JJBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1 ZINC000008855370 554751012 /nfs/dbraw/zinc/75/10/12/554751012.db2.gz GMWZBZLAZZOCDS-UHFFFAOYSA-N 0 0 481.361 4.860 50 5 JJBARN COc1ccc(C(=O)N2[C@H](c3ccccc3)COC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000008857341 554753830 /nfs/dbraw/zinc/75/38/30/554753830.db2.gz CDGXMANWKUJFKU-VWLOTQADSA-N 0 0 473.529 4.814 50 5 JJBARN COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000008867213 554760880 /nfs/dbraw/zinc/76/08/80/554760880.db2.gz NFYRVMSRIJCSFL-UHFFFAOYSA-N 0 0 480.561 4.714 50 5 JJBARN CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H](/C=C/c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC ZINC000008892141 554780331 /nfs/dbraw/zinc/78/03/31/554780331.db2.gz ODFYNEHUMNTCFD-AQLYWYLKSA-N 0 0 471.893 4.503 50 5 JJBARN O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008904585 554799118 /nfs/dbraw/zinc/79/91/18/554799118.db2.gz UALXJCJUYMRXHN-UHFFFAOYSA-N 0 0 489.915 4.984 50 5 JJBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008921186 554817809 /nfs/dbraw/zinc/81/78/09/554817809.db2.gz URHOEBUHGCWJRP-IBGZPJMESA-N 0 0 468.491 4.860 50 5 JJBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008921189 554817844 /nfs/dbraw/zinc/81/78/44/554817844.db2.gz URHOEBUHGCWJRP-LJQANCHMSA-N 0 0 468.491 4.860 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008923499 554820646 /nfs/dbraw/zinc/82/06/46/554820646.db2.gz APIUUMDSJOGYQO-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008926518 554823226 /nfs/dbraw/zinc/82/32/26/554823226.db2.gz IKOQQCBRBPEWJP-UHFFFAOYSA-N 0 0 467.503 4.873 50 5 JJBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCN(c2ccccc2)CC1 ZINC000008935178 554829890 /nfs/dbraw/zinc/82/98/90/554829890.db2.gz KSJGWKSYCDIYGE-UHFFFAOYSA-N 0 0 476.489 4.577 50 5 JJBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1ccc2c(c1)OCO2 ZINC000008935180 554829936 /nfs/dbraw/zinc/82/99/36/554829936.db2.gz WJPPFNNLZOYZNH-UHFFFAOYSA-N 0 0 451.391 4.595 50 5 JJBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)NC12CC3CC(CC(C3)C1)C2 ZINC000008945733 554833484 /nfs/dbraw/zinc/83/34/84/554833484.db2.gz LCAURMNXUSTHML-UHFFFAOYSA-N 0 0 458.898 4.750 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000008951994 554835401 /nfs/dbraw/zinc/83/54/01/554835401.db2.gz OOQVMCXPTXVCHZ-UHFFFAOYSA-N 0 0 496.829 4.616 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc43)C2)cc1 ZINC000008952530 554836274 /nfs/dbraw/zinc/83/62/74/554836274.db2.gz JQGJKFNYCYEWPK-MOPGFXCFSA-N 0 0 491.565 4.697 50 5 JJBARN CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)S1 ZINC000009076524 554887891 /nfs/dbraw/zinc/88/78/91/554887891.db2.gz CXGRLIJKKRRBSS-JOCHJYFZSA-N 0 0 484.559 4.710 50 5 JJBARN COc1ccc(C)cc1-n1nnnc1S[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000009127848 554923551 /nfs/dbraw/zinc/92/35/51/554923551.db2.gz WVUJEWNNTFELFX-JOCHJYFZSA-N 0 0 490.545 4.668 50 5 JJBARN COc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000009128775 554926223 /nfs/dbraw/zinc/92/62/23/554926223.db2.gz XIANHHRMBLROFT-FQEVSTJZSA-N 0 0 465.531 4.732 50 5 JJBARN COc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000009138910 554934163 /nfs/dbraw/zinc/93/41/63/554934163.db2.gz YYIBYISEWYIADX-UHFFFAOYSA-N 0 0 475.530 4.890 50 5 JJBARN COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009159263 554948856 /nfs/dbraw/zinc/94/88/56/554948856.db2.gz XNDHHGZUAKIRSO-QHCPKHFHSA-N 0 0 474.444 4.637 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000009185582 554958333 /nfs/dbraw/zinc/95/83/33/554958333.db2.gz MNXKREDWCRGYCZ-UBFVSLLYSA-N 0 0 481.464 4.906 50 5 JJBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219766 554988501 /nfs/dbraw/zinc/98/85/01/554988501.db2.gz PXXVTVWVXBKEFH-HNNXBMFYSA-N 0 0 493.536 4.933 50 5 JJBARN CCCC(=O)Oc1cn(CCCN2CCCC2=O)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009242698 555017327 /nfs/dbraw/zinc/01/73/27/555017327.db2.gz YZGMLKPTCFTXNF-UHFFFAOYSA-N 0 0 461.566 4.508 50 5 JJBARN O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009245524 555021937 /nfs/dbraw/zinc/02/19/37/555021937.db2.gz VZGWLEZDXAVSJI-UHFFFAOYSA-N 0 0 468.720 4.527 50 5 JJBARN CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000009260509 555035042 /nfs/dbraw/zinc/03/50/42/555035042.db2.gz VUOWNQIUEMKTMS-LPYMAVHISA-N 0 0 491.475 4.805 50 5 JJBARN O=C(Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccccc1F ZINC000009264841 555040073 /nfs/dbraw/zinc/04/00/73/555040073.db2.gz XVMWFDXCFGGVPQ-UHFFFAOYSA-N 0 0 463.494 4.788 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009280923 555049683 /nfs/dbraw/zinc/04/96/83/555049683.db2.gz YIGZXXGPSCZASC-QGZVFWFLSA-N 0 0 453.863 4.869 50 5 JJBARN Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009280924 555049795 /nfs/dbraw/zinc/04/97/95/555049795.db2.gz YIGZXXGPSCZASC-KRWDZBQOSA-N 0 0 453.863 4.869 50 5 JJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000009282635 555052434 /nfs/dbraw/zinc/05/24/34/555052434.db2.gz SNLDQPKQYJOGNR-UHFFFAOYSA-N 0 0 457.534 4.881 50 5 JJBARN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N[C@H](C)c1ccccc1 ZINC000009295461 555071655 /nfs/dbraw/zinc/07/16/55/555071655.db2.gz WSLVATVGVHPJDS-SICOMBFOSA-N 0 0 451.479 4.717 50 5 JJBARN Cn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009316353 555091707 /nfs/dbraw/zinc/09/17/07/555091707.db2.gz KSQBHSOWXANIMT-UHFFFAOYSA-N 0 0 485.518 4.868 50 5 JJBARN COCCn1c(SCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000009317298 555092474 /nfs/dbraw/zinc/09/24/74/555092474.db2.gz ASJPIKFWLUAJEV-UHFFFAOYSA-N 0 0 475.958 4.501 50 5 JJBARN CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009317641 555092739 /nfs/dbraw/zinc/09/27/39/555092739.db2.gz XGQMXOYHSGJTLC-DKERFCRFSA-N 0 0 454.615 4.916 50 5 JJBARN Cc1cc(N2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009318199 555093366 /nfs/dbraw/zinc/09/33/66/555093366.db2.gz ZWOXZKGDNMIASH-LJQANCHMSA-N 0 0 451.822 4.709 50 5 JJBARN CN(C)c1cccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1 ZINC000009444005 555216919 /nfs/dbraw/zinc/21/69/19/555216919.db2.gz XGODWUKPNJLDKF-OAQYLSRUSA-N 0 0 453.882 4.851 50 5 JJBARN Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c1nc(C)n(C[C@@H]1CCCO1)c2=O ZINC000009462046 555230651 /nfs/dbraw/zinc/23/06/51/555230651.db2.gz JODNAPWSGFOQAI-KRWDZBQOSA-N 0 0 459.937 4.733 50 5 JJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000009469133 555250508 /nfs/dbraw/zinc/25/05/08/555250508.db2.gz NMYPPAZCXZQHGS-UHFFFAOYSA-N 0 0 452.540 4.507 50 5 JJBARN COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2-c2ccccc2)c1 ZINC000009469852 555253216 /nfs/dbraw/zinc/25/32/16/555253216.db2.gz KUKQVMPFTHKLJE-UHFFFAOYSA-N 0 0 491.529 4.591 50 5 JJBARN Cc1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1 ZINC000009499282 555283831 /nfs/dbraw/zinc/28/38/31/555283831.db2.gz IZEBDNHPQRPORG-UHFFFAOYSA-N 0 0 452.521 4.559 50 5 JJBARN COc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c(C)cc1[N+](=O)[O-] ZINC000009509683 555297898 /nfs/dbraw/zinc/29/78/98/555297898.db2.gz GJKDKKKDCLCRBZ-UHFFFAOYSA-N 0 0 471.293 4.560 50 5 JJBARN CC(=O)N1N=C(c2cccc(Br)c2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009529694 555324171 /nfs/dbraw/zinc/32/41/71/555324171.db2.gz ZCHTWNDCISTTKJ-OAQYLSRUSA-N 0 0 483.278 4.784 50 5 JJBARN O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009540028 555332368 /nfs/dbraw/zinc/33/23/68/555332368.db2.gz IAAGVWILXGEFFP-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2c1C ZINC000013139655 555336590 /nfs/dbraw/zinc/33/65/90/555336590.db2.gz FBUMNCDXLHKSJZ-NSHDSACASA-N 0 0 490.563 4.521 50 5 JJBARN C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009545688 555338780 /nfs/dbraw/zinc/33/87/80/555338780.db2.gz TUBOQPXZGWUTIK-NSHDSACASA-N 0 0 482.349 4.728 50 5 JJBARN CCOc1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Sc3nnnn3C)cc2)cc1 ZINC000013146058 555344342 /nfs/dbraw/zinc/34/43/42/555344342.db2.gz YKRQQWCUFJSFIB-UHFFFAOYSA-N 0 0 492.517 4.713 50 5 JJBARN COc1cc2c(cc1NC(=O)[C@H](C)Nc1cc3c(cc1[N+](=O)[O-])OCCO3)oc1ccccc12 ZINC000009562269 555362579 /nfs/dbraw/zinc/36/25/79/555362579.db2.gz PUNAEJNWKHPLNA-ZDUSSCGKSA-N 0 0 463.446 4.713 50 5 JJBARN O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009569282 555366457 /nfs/dbraw/zinc/36/64/57/555366457.db2.gz ZACRMNPDNRWRGJ-UHFFFAOYSA-N 0 0 477.951 4.704 50 5 JJBARN O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000009662199 555367540 /nfs/dbraw/zinc/36/75/40/555367540.db2.gz AFHJZVKLTJPXIQ-UHFFFAOYSA-N 0 0 460.538 4.822 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc2c(c1)oc(C)c(Oc1ccccc1)c2=O ZINC000009576715 555374045 /nfs/dbraw/zinc/37/40/45/555374045.db2.gz WUVNEPSYAWSGQW-UHFFFAOYSA-N 0 0 476.441 4.828 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1ncnc2scc(-c3ccccc3)c21 ZINC000009665868 555377243 /nfs/dbraw/zinc/37/72/43/555377243.db2.gz SEPBMIHNDKMARR-UHFFFAOYSA-N 0 0 482.543 4.843 50 5 JJBARN Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 ZINC000013424588 555398746 /nfs/dbraw/zinc/39/87/46/555398746.db2.gz ZITYACGUAXFDSH-UHFFFAOYSA-N 0 0 475.530 4.759 50 5 JJBARN O=C(Nc1ccccc1C(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccc([N+](=O)[O-])cc1Cl ZINC000009591884 555405932 /nfs/dbraw/zinc/40/59/32/555405932.db2.gz HVTIBAXGWSGASI-UHFFFAOYSA-N 0 0 494.843 4.670 50 5 JJBARN C[C@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009720340 555451669 /nfs/dbraw/zinc/45/16/69/555451669.db2.gz SLYBQCMDEJFCPF-HNNXBMFYSA-N 0 0 479.480 4.666 50 5 JJBARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])n1-c1ccccc1 ZINC000009616755 555454059 /nfs/dbraw/zinc/45/40/59/555454059.db2.gz ZJLPFUBAYRIPHH-UHFFFAOYSA-N 0 0 479.493 4.721 50 5 JJBARN O=C(COCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(OCCC2CCCCC2)cc1 ZINC000009763329 555488653 /nfs/dbraw/zinc/48/86/53/555488653.db2.gz WMJCIYGNIMBNJF-UHFFFAOYSA-N 0 0 455.511 4.538 50 5 JJBARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccc(Cl)cc1c2=O ZINC000013577007 555516492 /nfs/dbraw/zinc/51/64/92/555516492.db2.gz SYSVBZCTLOHKPO-CYBMUJFWSA-N 0 0 467.861 4.526 50 5 JJBARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013577129 555516836 /nfs/dbraw/zinc/51/68/36/555516836.db2.gz ZMJMBGRFSSLGSU-CYBMUJFWSA-N 0 0 467.861 4.526 50 5 JJBARN CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000009805894 555518364 /nfs/dbraw/zinc/51/83/64/555518364.db2.gz FSVZBCYBEQDCAF-GOSISDBHSA-N 0 0 450.524 4.807 50 5 JJBARN O=C(COC(=O)CSCc1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009820259 555523555 /nfs/dbraw/zinc/52/35/55/555523555.db2.gz WVFXIXDSFVUTBI-UHFFFAOYSA-N 0 0 463.726 4.970 50 5 JJBARN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccccc1 ZINC000019911133 555537791 /nfs/dbraw/zinc/53/77/91/555537791.db2.gz DFFPCLXLSPHOFZ-OAQYLSRUSA-N 0 0 459.458 4.519 50 5 JJBARN O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000009971718 555570099 /nfs/dbraw/zinc/57/00/99/555570099.db2.gz JJHBQWPBXMMXSH-UHFFFAOYSA-N 0 0 456.955 5.000 50 5 JJBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1NC1CC1 ZINC000009971762 555570263 /nfs/dbraw/zinc/57/02/63/555570263.db2.gz CJTCBABBEDBDKF-UHFFFAOYSA-N 0 0 484.622 4.728 50 5 JJBARN Cc1nc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1I ZINC000010035117 555602412 /nfs/dbraw/zinc/60/24/12/555602412.db2.gz QHGGTGSADUWXHF-YRNVUSSQSA-N 0 0 475.242 4.815 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013748800 555607822 /nfs/dbraw/zinc/60/78/22/555607822.db2.gz FBYSAYMXYXOGMA-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060293 555612645 /nfs/dbraw/zinc/61/26/45/555612645.db2.gz BVVAEYXHSTXRQL-GOTSBHOMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060414 555613221 /nfs/dbraw/zinc/61/32/21/555613221.db2.gz SHJFILJUMHSTBW-FCHUYYIVSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060439 555613224 /nfs/dbraw/zinc/61/32/24/555613224.db2.gz LTMYNOCFVHSBAD-XZOQPEGZSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060436 555613232 /nfs/dbraw/zinc/61/32/32/555613232.db2.gz HDMPPHRSASDTPY-DHIUTWEWSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060411 555613250 /nfs/dbraw/zinc/61/32/50/555613250.db2.gz SHJFILJUMHSTBW-YADHBBJMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060464 555613495 /nfs/dbraw/zinc/61/34/95/555613495.db2.gz KYWMMYWKNSWQLU-DHIUTWEWSA-N 0 0 485.500 4.585 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000013838991 555630969 /nfs/dbraw/zinc/63/09/69/555630969.db2.gz JVTXRCVFKYRIHJ-XZOQPEGZSA-N 0 0 455.474 4.576 50 5 JJBARN CC(C)(C)Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000013894684 555642135 /nfs/dbraw/zinc/64/21/35/555642135.db2.gz JCEMKWTUPFPZCF-UHFFFAOYSA-N 0 0 454.331 4.606 50 5 JJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C)c1 ZINC000010211469 555646370 /nfs/dbraw/zinc/64/63/70/555646370.db2.gz VGHASNXAANWWIH-UHFFFAOYSA-N 0 0 478.505 4.781 50 5 JJBARN O=C(C1=C2C(O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000020130918 555656116 /nfs/dbraw/zinc/65/61/16/555656116.db2.gz CLPBGOJNBGQOBQ-KIHHCIJBSA-N 0 0 499.910 4.647 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(C)cc3C)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133755 555657913 /nfs/dbraw/zinc/65/79/13/555657913.db2.gz SKVKMKXAMLZTCK-NRFANRHFSA-N 0 0 479.562 4.947 50 5 JJBARN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)[C@H]1c1c[nH]c2ccccc21 ZINC000020155840 555675977 /nfs/dbraw/zinc/67/59/77/555675977.db2.gz HAWNXAVRSKYAPZ-IZZNHLLZSA-N 0 0 498.539 4.950 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020181708 555689223 /nfs/dbraw/zinc/68/92/23/555689223.db2.gz YTLMHTGBNOUWGP-FQEVSTJZSA-N 0 0 465.535 4.639 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(OC)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212940 555706453 /nfs/dbraw/zinc/70/64/53/555706453.db2.gz VDUBUALNVBKPMH-VWLOTQADSA-N 0 0 498.495 4.920 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214577 555710035 /nfs/dbraw/zinc/71/00/35/555710035.db2.gz DSEUHMJJNUCEEO-ZWKOTPCHSA-N 0 0 457.943 4.862 50 5 JJBARN COc1cc([C@H]2Nc3nc4ccccc4cc3C(=O)N2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000020228063 555718753 /nfs/dbraw/zinc/71/87/53/555718753.db2.gz ABRHYJOGLOZYFR-DEOSSOPVSA-N 0 0 456.458 4.931 50 5 JJBARN COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000014186217 555727635 /nfs/dbraw/zinc/72/76/35/555727635.db2.gz IAAZZFJYQXTOOX-UHFFFAOYSA-N 0 0 497.573 4.671 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)CSC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000014197884 555729862 /nfs/dbraw/zinc/72/98/62/555729862.db2.gz PZGQRJAKUKUBGW-UHFFFAOYSA-N 0 0 450.516 4.908 50 5 JJBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 ZINC000011278350 555770753 /nfs/dbraw/zinc/77/07/53/555770753.db2.gz OOKFWBPEWBLORR-SFHVURJKSA-N 0 0 484.552 4.954 50 5 JJBARN Cc1cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C[C@@H]2CCCO2)cs1 ZINC000020352937 555780603 /nfs/dbraw/zinc/78/06/03/555780603.db2.gz GCBSDZPUNPFGMD-HNNXBMFYSA-N 0 0 493.998 4.786 50 5 JJBARN O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 ZINC000020533688 555805219 /nfs/dbraw/zinc/80/52/19/555805219.db2.gz KKGQJPWJCIPXPV-UHFFFAOYSA-N 0 0 468.560 4.545 50 5 JJBARN CCOc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1OC ZINC000020561359 555812180 /nfs/dbraw/zinc/81/21/80/555812180.db2.gz TUVKIKPGBYVDHC-QFIPXVFZSA-N 0 0 475.501 4.728 50 5 JJBARN COc1ccc(-c2c(C)c3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3oc2=O)cc1OC ZINC000011866218 555841115 /nfs/dbraw/zinc/84/11/15/555841115.db2.gz OBFJQHVQLYQDRU-UHFFFAOYSA-N 0 0 461.426 4.913 50 5 JJBARN Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)c([N+](=O)[O-])n1 ZINC000022089699 555872941 /nfs/dbraw/zinc/87/29/41/555872941.db2.gz PBECVSGJOSSPIG-UHFFFAOYSA-N 0 0 469.548 4.656 50 5 JJBARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 ZINC000015171347 555881812 /nfs/dbraw/zinc/88/18/12/555881812.db2.gz JFQZIOBJRDPUNL-UHFFFAOYSA-N 0 0 454.595 4.896 50 5 JJBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)C[C@@H](C)N1C(=O)c1ccccc1Br ZINC000015303395 555893745 /nfs/dbraw/zinc/89/37/45/555893745.db2.gz FZNNXZIRZUWCDV-CHWSQXEVSA-N 0 0 452.736 4.750 50 5 JJBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)N1C(=O)c1ccccc1Br ZINC000015303403 555894045 /nfs/dbraw/zinc/89/40/45/555894045.db2.gz FZNNXZIRZUWCDV-BETUJISGSA-N 0 0 452.736 4.750 50 5 JJBARN O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000015437234 555908817 /nfs/dbraw/zinc/90/88/17/555908817.db2.gz BPNZCLASIJDNAX-UHFFFAOYSA-N 0 0 466.302 4.955 50 5 JJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Br)cc3n2)cc1 ZINC000015769000 555988043 /nfs/dbraw/zinc/98/80/43/555988043.db2.gz BGVLHGNJWLVHFH-UHFFFAOYSA-N 0 0 482.294 4.661 50 5 JJBARN O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022998533 555998585 /nfs/dbraw/zinc/99/85/85/555998585.db2.gz SFEAGSKSTRZRDC-UHFFFAOYSA-N 0 0 486.550 4.537 50 5 JJBARN O=C(Cn1cnc([N+](=O)[O-])c1-c1ccc(F)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000012535085 556007530 /nfs/dbraw/zinc/00/75/30/556007530.db2.gz YVGHQJUDJPLXAF-UHFFFAOYSA-N 0 0 494.504 4.664 50 5 JJBARN COc1cc(C(=O)NCc2ccc(-n3cccn3)nc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012542146 556017195 /nfs/dbraw/zinc/01/71/95/556017195.db2.gz YUGVLYKKFHDZOB-UHFFFAOYSA-N 0 0 479.880 4.560 50 5 JJBARN Cc1cccc(-c2noc(-c3ccc(N4CCN(Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)c1 ZINC000015833767 556018743 /nfs/dbraw/zinc/01/87/43/556018743.db2.gz YWRRGCYTIHDDAU-UHFFFAOYSA-N 0 0 455.518 4.942 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1 ZINC000012550928 556032425 /nfs/dbraw/zinc/03/24/25/556032425.db2.gz LHZLFTNPRAFMKL-JOCHJYFZSA-N 0 0 470.464 4.920 50 5 JJBARN CC(=O)N(c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cs1)c1ccccc1 ZINC000012554368 556038642 /nfs/dbraw/zinc/03/86/42/556038642.db2.gz NZVBMSAADDCHHH-UHFFFAOYSA-N 0 0 466.519 4.693 50 5 JJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000012843036 556116467 /nfs/dbraw/zinc/11/64/67/556116467.db2.gz PEGXMFLQAZWRCT-ONNFQVAWSA-N 0 0 496.976 4.924 50 5 JJBARN Cc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000016043651 556123147 /nfs/dbraw/zinc/12/31/47/556123147.db2.gz MRMFLEIREHHBJQ-UHFFFAOYSA-N 0 0 454.866 4.931 50 5 JJBARN O=C(Cn1cnc2cc3ccccc3cc2c1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000024324843 556129185 /nfs/dbraw/zinc/12/91/85/556129185.db2.gz VBDMZDYHVLFKGE-UHFFFAOYSA-N 0 0 483.549 4.616 50 5 JJBARN Cc1ccc(-c2csc3ncn(CCC(=O)N(C)[C@@H](C)c4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 ZINC000012922452 556141063 /nfs/dbraw/zinc/14/10/63/556141063.db2.gz SVUWJTFYKAHXNF-KRWDZBQOSA-N 0 0 476.558 4.951 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)CC2CCCCC2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976841 556194137 /nfs/dbraw/zinc/19/41/37/556194137.db2.gz XSKXKKSSIIHEGU-UHFFFAOYSA-N 0 0 483.546 4.798 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976962 556194171 /nfs/dbraw/zinc/19/41/71/556194171.db2.gz VGHAIKMKLKYOCD-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000016992543 556196139 /nfs/dbraw/zinc/19/61/39/556196139.db2.gz IQZNUFYFGDBEIS-UHFFFAOYSA-N 0 0 481.965 4.895 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cc(C)cc(C)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017010535 556200083 /nfs/dbraw/zinc/20/00/83/556200083.db2.gz LJDUIFAKSBBDIJ-UHFFFAOYSA-N 0 0 491.525 4.758 50 5 JJBARN O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026297062 556251684 /nfs/dbraw/zinc/25/16/84/556251684.db2.gz PDTDJKOBPLLHHF-TZMCWYRMSA-N 0 0 468.398 4.566 50 5 JJBARN Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000013070549 556268072 /nfs/dbraw/zinc/26/80/72/556268072.db2.gz QDQQOLVIKKGHFV-UHFFFAOYSA-N 0 0 465.483 4.865 50 5 JJBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000027501049 556281746 /nfs/dbraw/zinc/28/17/46/556281746.db2.gz VFWXOSKQOVYRRU-UHFFFAOYSA-N 0 0 454.826 4.969 50 5 JJBARN COc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)Nc2cccc(C(C)=O)c2)c(Cl)c1 ZINC000027521601 556284664 /nfs/dbraw/zinc/28/46/64/556284664.db2.gz VLDKPDDSIQFTCL-FSJBWODESA-N 0 0 493.903 4.869 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Cl ZINC000027521937 556285404 /nfs/dbraw/zinc/28/54/04/556285404.db2.gz PZKYOMUYXWYQLZ-ZHZULCJRSA-N 0 0 451.866 4.666 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000027522123 556285685 /nfs/dbraw/zinc/28/56/85/556285685.db2.gz RPTMFGJVNHUKKQ-JAIQZWGSSA-N 0 0 496.863 4.575 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1Cl ZINC000018088529 556285984 /nfs/dbraw/zinc/28/59/84/556285984.db2.gz WHVBULNDXWUSGW-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000018093872 556287057 /nfs/dbraw/zinc/28/70/57/556287057.db2.gz DNACVOWIIYDTMY-HSZRJFAPSA-N 0 0 458.543 4.780 50 5 JJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)c1ccc2c(c1)OCCO2 ZINC000013095551 556288045 /nfs/dbraw/zinc/28/80/45/556288045.db2.gz PZMICURMYOOSKX-UHFFFAOYSA-N 0 0 451.456 4.557 50 5 JJBARN CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2[N+](=O)[O-])c1 ZINC000013109818 556310081 /nfs/dbraw/zinc/31/00/81/556310081.db2.gz ZVRZZRMRFVGVHA-UHFFFAOYSA-N 0 0 454.504 4.809 50 5 JJBARN CC(C)Cn1c(=O)c2ccc(Cl)cc2nc1S[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000013134989 556365376 /nfs/dbraw/zinc/36/53/76/556365376.db2.gz UZPWSZYZZDSFLM-LBPRGKRZSA-N 0 0 478.933 4.873 50 5 JJBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1C ZINC000032654842 556465890 /nfs/dbraw/zinc/46/58/90/556465890.db2.gz OATJHESANWDGLM-FYJGNVAPSA-N 0 0 476.514 4.677 50 5 JJBARN O=C(COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(Br)cc1 ZINC000032910837 556534960 /nfs/dbraw/zinc/53/49/60/556534960.db2.gz WKMRSUCMCIGTGQ-UHFFFAOYSA-N 0 0 470.279 4.627 50 5 JJBARN COc1cc(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)c([N+](=O)[O-])cc1OC(F)F ZINC000032936107 556551277 /nfs/dbraw/zinc/55/12/77/556551277.db2.gz SXMJGPXSXLLGSW-UHFFFAOYSA-N 0 0 469.853 4.912 50 5 JJBARN COc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000008590678 562942665 /nfs/dbraw/zinc/94/26/65/562942665.db2.gz WBKQPFVMKLFFMB-UHFFFAOYSA-N 0 0 474.473 4.501 50 5 JJBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008682549 562951429 /nfs/dbraw/zinc/95/14/29/562951429.db2.gz RJMXWVXZCFJHCM-UHFFFAOYSA-N 0 0 465.341 4.687 50 5 JJBARN Cc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1 ZINC000008685156 562952366 /nfs/dbraw/zinc/95/23/66/562952366.db2.gz PKYOKWSTIYSJTO-UHFFFAOYSA-N 0 0 452.536 4.732 50 5 JJBARN COc1ccc(-n2c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000008686318 562952728 /nfs/dbraw/zinc/95/27/28/562952728.db2.gz KCGIIZHEPGRIEZ-UHFFFAOYSA-N 0 0 464.503 4.682 50 5 JJBARN CC(C)(C)c1ccc(-c2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)o2)cc1 ZINC000055399089 569591803 /nfs/dbraw/zinc/59/18/03/569591803.db2.gz UOHMUQNGNHOPRL-UHFFFAOYSA-N 0 0 453.568 4.858 50 5 JJBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000062362335 569610758 /nfs/dbraw/zinc/61/07/58/569610758.db2.gz RFWXJSCUPNGZOR-UHFFFAOYSA-N 0 0 493.873 4.576 50 5 JJBARN C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062369998 569610774 /nfs/dbraw/zinc/61/07/74/569610774.db2.gz FPBHOOHUHNPSQL-AWEZNQCLSA-N 0 0 474.348 4.599 50 5 JJBARN CC(=O)c1ccc(N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1 ZINC000062566509 569610990 /nfs/dbraw/zinc/61/09/90/569610990.db2.gz OLGYBSQJFMVGCB-AWEZNQCLSA-N 0 0 489.454 4.749 50 5 JJBARN CC(=O)c1ccc(N2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1 ZINC000062566511 569611069 /nfs/dbraw/zinc/61/10/69/569611069.db2.gz OLGYBSQJFMVGCB-CQSZACIVSA-N 0 0 489.454 4.749 50 5 JJBARN CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc21 ZINC000062588307 569612210 /nfs/dbraw/zinc/61/22/10/569612210.db2.gz QMXZUXLIPDESRW-SKPFHBQLSA-N 0 0 481.596 4.978 50 5 JJBARN Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000034675679 569641257 /nfs/dbraw/zinc/64/12/57/569641257.db2.gz RVWNJKVSQXTZNE-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN O=[N+]([O-])c1ccccc1CN1CCC(N(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000034675677 569641305 /nfs/dbraw/zinc/64/13/05/569641305.db2.gz FTEGWBIKWKHMPP-UHFFFAOYSA-N 0 0 487.528 4.733 50 5 JJBARN Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034678786 569642670 /nfs/dbraw/zinc/64/26/70/569642670.db2.gz QUUNEPMMXDUCDK-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN O=[N+]([O-])c1ccccc1CN1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034755492 569655707 /nfs/dbraw/zinc/65/57/07/569655707.db2.gz IXFTWKCHQOTTQA-UHFFFAOYSA-N 0 0 463.513 4.865 50 5 JJBARN COc1ccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2cccc([N+](=O)[O-])c2)CC3)cc1 ZINC000034755629 569656045 /nfs/dbraw/zinc/65/60/45/569656045.db2.gz SRHUGHUHTFLFHX-UHFFFAOYSA-N 0 0 475.549 4.734 50 5 JJBARN O=C(Nc1ccc(F)cc1)c1ccc(CN2CCn3cccc3[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000035538401 569702310 /nfs/dbraw/zinc/70/23/10/569702310.db2.gz HAPNOIYBPYOULV-DEOSSOPVSA-N 0 0 460.465 4.986 50 5 JJBARN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CCCC3 ZINC000035864959 569717019 /nfs/dbraw/zinc/71/70/19/569717019.db2.gz GBRAJBHPCZWQNE-UHFFFAOYSA-N 0 0 479.606 4.783 50 5 JJBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000089637216 569719268 /nfs/dbraw/zinc/71/92/68/569719268.db2.gz PFWQZDIXEPJQMH-UHFFFAOYSA-N 0 0 460.895 4.601 50 5 JJBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872538 569719467 /nfs/dbraw/zinc/71/94/67/569719467.db2.gz PSNWBVCWMKICQY-HSZRJFAPSA-N 0 0 457.530 4.882 50 5 JJBARN Cc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035887698 569721031 /nfs/dbraw/zinc/72/10/31/569721031.db2.gz GZAXPBFVLQUKIZ-UHFFFAOYSA-N 0 0 499.493 4.574 50 5 JJBARN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1 ZINC000035887897 569721176 /nfs/dbraw/zinc/72/11/76/569721176.db2.gz PMKJFJKRWSBFNH-UHFFFAOYSA-N 0 0 487.604 4.852 50 5 JJBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2c[nH]c3c2cccc3CC)c2cccc([N+](=O)[O-])c2)C1 ZINC000035908180 569723873 /nfs/dbraw/zinc/72/38/73/569723873.db2.gz ZDDZCVBYBKTJNL-NFBKMPQASA-N 0 0 477.561 4.962 50 5 JJBARN COc1ccccc1[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(C)c2ccccc12 ZINC000035910540 569725862 /nfs/dbraw/zinc/72/58/62/569725862.db2.gz GUIVZUHZWYIOTL-RUZDIDTESA-N 0 0 498.583 4.966 50 5 JJBARN COc1cc2c(=O)n(-c3cccc(F)c3)c(SCc3ccc([N+](=O)[O-])cc3)nc2c(OC)c1OC ZINC000035924846 569728415 /nfs/dbraw/zinc/72/84/15/569728415.db2.gz BAMMTTTXZAKENF-UHFFFAOYSA-N 0 0 497.504 4.751 50 5 JJBARN CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000096115378 569734407 /nfs/dbraw/zinc/73/44/07/569734407.db2.gz RXSZQUQQWMTRIL-UHFFFAOYSA-N 0 0 468.469 4.897 50 5 biogenic JJBARN Cn1c2ccccc2s/c1=N\C(/N=c1\sc2ccccc2n1C)c1ccc([N+](=O)[O-])cc1 ZINC000100065924 569752324 /nfs/dbraw/zinc/75/23/24/569752324.db2.gz CDLQJVYSXFWMOJ-HKOLQMFGSA-N 0 0 461.572 4.902 50 5 JJBARN Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000100202412 569755271 /nfs/dbraw/zinc/75/52/71/569755271.db2.gz ZMKRGISZYZZSIV-UHFFFAOYSA-N 0 0 489.794 4.718 50 5 JJBARN COc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000036247887 569757799 /nfs/dbraw/zinc/75/77/99/569757799.db2.gz HLGRVPLHZLLKBE-UHFFFAOYSA-N 0 0 477.336 4.761 50 5 JJBARN CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000036311733 569759536 /nfs/dbraw/zinc/75/95/36/569759536.db2.gz YIYKPZWOLHBJMU-RUZDIDTESA-N 0 0 478.593 4.674 50 5 JJBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2 ZINC000100890066 569774354 /nfs/dbraw/zinc/77/43/54/569774354.db2.gz PBIORJXJEQIECQ-WOOPDLCSSA-N 0 0 464.485 4.894 50 5 JJBARN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101004876 569778884 /nfs/dbraw/zinc/77/88/84/569778884.db2.gz BJOANDBKICRTSZ-RLMNYEENSA-N 0 0 494.511 4.903 50 5 JJBARN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101017437 569779553 /nfs/dbraw/zinc/77/95/53/569779553.db2.gz NQPKDWVKMXHZKV-JOCHJYFZSA-N 0 0 468.473 4.503 50 5 JJBARN O=C(C1CC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384577 569785718 /nfs/dbraw/zinc/78/57/18/569785718.db2.gz HKRRGVVSSCTKDG-UHFFFAOYSA-N 0 0 481.556 4.631 50 5 JJBARN CCOc1nc(-c2cccc(OC)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385239 569786138 /nfs/dbraw/zinc/78/61/38/569786138.db2.gz MCFXDKBUNXOKOT-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN CCCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037397245 569786709 /nfs/dbraw/zinc/78/67/09/569786709.db2.gz ACOAAEMFWZFTAT-UHFFFAOYSA-N 0 0 473.489 4.892 50 5 JJBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccccc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000037403437 569788536 /nfs/dbraw/zinc/78/85/36/569788536.db2.gz BOYSYMNYVKUOOC-UHFFFAOYSA-N 0 0 477.590 4.815 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(Cl)cc4Cl)c(O)c23)cc1 ZINC000101342822 569793628 /nfs/dbraw/zinc/79/36/28/569793628.db2.gz WMNITMGIFJDFOY-TZIWHRDSSA-N 0 0 481.295 4.684 50 5 JJBARN O=C1c2ccccc2C(=O)N1c1ccc2cc3ccc(N4C(=O)c5ccccc5C4=O)cc3nc2c1 ZINC000039930672 569812286 /nfs/dbraw/zinc/81/22/86/569812286.db2.gz JVKMLRBSUYMRGR-UHFFFAOYSA-N 0 0 469.456 4.989 50 5 JJBARN CO[C@@H](CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccccc1 ZINC000040135236 569817245 /nfs/dbraw/zinc/81/72/45/569817245.db2.gz SNUZIQRKAYTCFX-QHCPKHFHSA-N 0 0 455.536 4.812 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102738407 569818925 /nfs/dbraw/zinc/81/89/25/569818925.db2.gz XMYGPLNWPYZVHL-PWRODBHTSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102752138 569820849 /nfs/dbraw/zinc/82/08/49/569820849.db2.gz PNRAUUFHWKLZIG-PWRODBHTSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102756426 569821232 /nfs/dbraw/zinc/82/12/32/569821232.db2.gz RYZYEFDVPIMKHC-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102772006 569823438 /nfs/dbraw/zinc/82/34/38/569823438.db2.gz GWWBCAZAJVPJLP-CHQSNSNVSA-N 0 0 485.565 4.722 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1 ZINC000103537594 569835987 /nfs/dbraw/zinc/83/59/87/569835987.db2.gz LORZOHOGGFVLCX-ILBGXUMGSA-N 0 0 462.465 4.531 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000106021472 569853721 /nfs/dbraw/zinc/85/37/21/569853721.db2.gz GWWBCAZAJVPJLP-INADMSBESA-N 0 0 485.565 4.722 50 5 JJBARN O=C(NC1CCCCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169679118 569869508 /nfs/dbraw/zinc/86/95/08/569869508.db2.gz RIHIYVANORPBPS-VWNXMTODSA-N 0 0 468.985 4.565 50 5 JJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5cccc(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343773 570067457 /nfs/dbraw/zinc/06/74/57/570067457.db2.gz ZMVZHATUDIQZJB-CZAAIQMYSA-N 0 0 482.968 4.500 50 5 JJBARN C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000251923443 570079474 /nfs/dbraw/zinc/07/94/74/570079474.db2.gz BQRZUJOAIBJIQW-KJNKWSTFSA-N 0 0 493.519 4.550 50 5 JJBARN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-] ZINC000263616020 570172947 /nfs/dbraw/zinc/17/29/47/570172947.db2.gz GNCVNZGNTVTBEX-UHFFFAOYSA-N 0 0 462.253 4.942 50 5 JJBARN O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000820400 193917089 /nfs/dbraw/zinc/91/70/89/193917089.db2.gz MAPSYSJNVIOXRZ-FQEVSTJZSA-N 0 0 484.295 4.748 50 5 JJBARN O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001026533 194004887 /nfs/dbraw/zinc/00/48/87/194004887.db2.gz HESPTOGAJGUCRN-UHFFFAOYSA-N 0 0 460.471 4.546 50 5 JJBARN Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc2c(c1)OCO2 ZINC000001031077 194005835 /nfs/dbraw/zinc/00/58/35/194005835.db2.gz ZSSNEEABUOLKDQ-UHFFFAOYSA-N 0 0 478.534 4.753 50 5 JJBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001011079 194002895 /nfs/dbraw/zinc/00/28/95/194002895.db2.gz QLUKXFOLSXSHKM-IUXPMGMMSA-N 0 0 479.308 4.611 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)N2CCCCC2)sc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000001067565 194014826 /nfs/dbraw/zinc/01/48/26/194014826.db2.gz LVUVPFZZEGZOMT-UHFFFAOYSA-N 0 0 479.942 4.673 50 5 JJBARN CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000001109424 194026633 /nfs/dbraw/zinc/02/66/33/194026633.db2.gz SZSXUQSCUHLFAN-UHFFFAOYSA-N 0 0 486.484 4.885 50 5 JJBARN Cc1cccc(C(C)C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001119100 194032264 /nfs/dbraw/zinc/03/22/64/194032264.db2.gz FRYWBBYQDDZKBP-UHFFFAOYSA-N 0 0 467.547 4.861 50 5 JJBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccccc2Cl)cc1 ZINC000001119336 194032661 /nfs/dbraw/zinc/03/26/61/194032661.db2.gz FJYKKJZPMGYJPD-UHFFFAOYSA-N 0 0 473.938 4.699 50 5 JJBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1OC ZINC000001125056 194035652 /nfs/dbraw/zinc/03/56/52/194035652.db2.gz DOGKQKAURUCSHI-UHFFFAOYSA-N 0 0 490.541 4.894 50 5 JJBARN COc1ccccc1OCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000001125116 194035673 /nfs/dbraw/zinc/03/56/73/194035673.db2.gz UHNGYAPXYSKFNC-UHFFFAOYSA-N 0 0 476.514 4.738 50 5 JJBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1C ZINC000001144553 194046668 /nfs/dbraw/zinc/04/66/68/194046668.db2.gz OATJHESANWDGLM-BKUYFWCQSA-N 0 0 476.514 4.677 50 5 JJBARN Cc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000001130238 194038842 /nfs/dbraw/zinc/03/88/42/194038842.db2.gz SYZKDNCPYGDIPI-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN CC(C)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001144086 194046466 /nfs/dbraw/zinc/04/64/66/194046466.db2.gz HAEHFENMDCHURW-UHFFFAOYSA-N 0 0 453.520 4.552 50 5 JJBARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000001165683 194057315 /nfs/dbraw/zinc/05/73/15/194057315.db2.gz JQVBAHZFUSUKQC-NDENLUEZSA-N 0 0 463.471 4.838 50 5 JJBARN O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)Nc1ccccc1F ZINC000001157093 194052993 /nfs/dbraw/zinc/05/29/93/194052993.db2.gz YGXIUBSYAFNVTP-ODLFYWEKSA-N 0 0 467.434 4.669 50 5 JJBARN O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001180142 194062964 /nfs/dbraw/zinc/06/29/64/194062964.db2.gz BUDSUTFMUOYHMS-UHFFFAOYSA-N 0 0 454.895 4.627 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232094 194076807 /nfs/dbraw/zinc/07/68/07/194076807.db2.gz FHGDGRYMSPZHDA-CQSZACIVSA-N 0 0 482.176 4.661 50 5 JJBARN Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000001232142 194077017 /nfs/dbraw/zinc/07/70/17/194077017.db2.gz TYBXMWREHWPMCV-INIZCTEOSA-N 0 0 475.785 4.624 50 5 JJBARN COc1cc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000001218997 194073447 /nfs/dbraw/zinc/07/34/47/194073447.db2.gz APMJNZBSKWKRDS-NRFANRHFSA-N 0 0 461.474 4.612 50 5 JJBARN Cc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)ccc1[N+](=O)[O-] ZINC000001312492 194083480 /nfs/dbraw/zinc/08/34/80/194083480.db2.gz LRYXTJLVPIKUMM-UHFFFAOYSA-N 0 0 452.458 4.649 50 5 JJBARN CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001422929 194118310 /nfs/dbraw/zinc/11/83/10/194118310.db2.gz QUFWRJRXMSGILR-GOSISDBHSA-N 0 0 482.345 4.865 50 5 JJBARN COc1ccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001474145 194125247 /nfs/dbraw/zinc/12/52/47/194125247.db2.gz BQFQQGKTPPMXFR-UHFFFAOYSA-N 0 0 460.895 4.601 50 5 JJBARN CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001884575 194152306 /nfs/dbraw/zinc/15/23/06/194152306.db2.gz LOESIGZUODTJDJ-HXUWFJFHSA-N 0 0 456.882 4.715 50 5 JJBARN CCOC(=O)C1C(=Nc2cccc([N+](=O)[O-])c2)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001905813 194154439 /nfs/dbraw/zinc/15/44/39/194154439.db2.gz YVCDCXUEPGGYPN-YADHBBJMSA-N 0 0 495.488 4.655 50 5 JJBARN O=[N+]([O-])c1cccc(-c2nnc(-c3cccc(-c4nnc(-c5cccc([N+](=O)[O-])c5)o4)c3)o2)c1 ZINC000002924853 194170972 /nfs/dbraw/zinc/17/09/72/194170972.db2.gz VTCCPGAZQGNJRV-UHFFFAOYSA-N 0 0 456.374 4.937 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000003006523 194201418 /nfs/dbraw/zinc/20/14/18/194201418.db2.gz WEPDREVWFHKHDU-HSZRJFAPSA-N 0 0 480.492 4.878 50 5 JJBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)/C=C/c1ccccc1)CC2 ZINC000003006633 194201689 /nfs/dbraw/zinc/20/16/89/194201689.db2.gz DRXYETFERWYGOH-IEKAHNGHSA-N 0 0 474.513 4.830 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(F)c1)CC2 ZINC000003006309 194200811 /nfs/dbraw/zinc/20/08/11/194200811.db2.gz KFIJYWQKSABVPS-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1 ZINC000003020886 194208645 /nfs/dbraw/zinc/20/86/45/194208645.db2.gz KPJICQPGENTSNR-UHFFFAOYSA-N 0 0 469.563 4.955 50 5 JJBARN Cc1ccc(C)c(NC(=O)c2ccc(SCC(=O)NCc3cccs3)c([N+](=O)[O-])c2)c1 ZINC000003020905 194208674 /nfs/dbraw/zinc/20/86/74/194208674.db2.gz FRVKVXTXDCHYLU-UHFFFAOYSA-N 0 0 455.561 4.934 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)c3)o2)cc1 ZINC000003093296 194224829 /nfs/dbraw/zinc/22/48/29/194224829.db2.gz XJGBRBRBAGSJMT-UHFFFAOYSA-N 0 0 456.374 4.937 50 5 JJBARN O=C(Oc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000003123336 194228536 /nfs/dbraw/zinc/22/85/36/194228536.db2.gz DNBJLLGDKGZKEW-UHFFFAOYSA-N 0 0 487.218 4.704 50 5 JJBARN COc1ccc(CNC(=O)CCc2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000003117649 194228130 /nfs/dbraw/zinc/22/81/30/194228130.db2.gz JWJTZKJPMOUXLU-UHFFFAOYSA-N 0 0 451.435 4.553 50 5 JJBARN Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003219202 194241726 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CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3cccc4ccccc43)O2)cc(Br)cc1[N+](=O)[O-] ZINC000021092760 195275051 /nfs/dbraw/zinc/27/50/51/195275051.db2.gz UTYSRDPSRBEYTD-QFIPXVFZSA-N 0 0 498.289 4.675 50 5 JJBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000021092609 195275079 /nfs/dbraw/zinc/27/50/79/195275079.db2.gz WDLUKNYHIJJXAM-HSZRJFAPSA-N 0 0 464.865 4.740 50 5 JJBARN Cc1ccc(Cl)cc1N1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S1(=O)=O ZINC000021117397 195279005 /nfs/dbraw/zinc/27/90/05/195279005.db2.gz OQYNQUOURQEARB-UHFFFAOYSA-N 0 0 457.895 4.892 50 5 JJBARN CN(CC(=O)N1CCc2sccc2[C@@H]1c1cccs1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057442525 195342130 /nfs/dbraw/zinc/34/21/30/195342130.db2.gz AEHPYJYMEUZFMU-OAQYLSRUSA-N 0 0 461.996 4.977 50 5 JJBARN C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1nc2ccccc2[nH]1 ZINC000057744442 195359589 /nfs/dbraw/zinc/35/95/89/195359589.db2.gz VHTLOAHGWBUOME-ZDUSSCGKSA-N 0 0 461.444 4.584 50 5 JJBARN CCCCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N[C@H](C)c3ccccn3)c([N+](=O)[O-])c2)C1 ZINC000060276877 195415259 /nfs/dbraw/zinc/41/52/59/195415259.db2.gz LBOPRVFEYOMGKB-TZIWHRDSSA-N 0 0 481.597 4.712 50 5 JJBARN C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353308 195420759 /nfs/dbraw/zinc/42/07/59/195420759.db2.gz RUIJVPDUMGSQLE-AWEZNQCLSA-N 0 0 474.348 4.599 50 5 JJBARN O=C(CCc1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1 ZINC000096278042 130019210 /nfs/dbraw/zinc/01/92/10/130019210.db2.gz SCJNEEAVQAPFSS-UHFFFAOYSA-N 0 0 456.502 4.849 50 5 JJBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000096448616 130082052 /nfs/dbraw/zinc/08/20/52/130082052.db2.gz LIRILMFJESJYBE-CLFYSBASSA-N 0 0 471.922 4.951 50 5 JJBARN CC(C)NC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1 ZINC000044088229 519709432 /nfs/dbraw/zinc/70/94/32/519709432.db2.gz SGTRWMWBVVJYAO-UHFFFAOYSA-N 0 0 462.478 4.666 50 5 JJBARN CCN(C(=O)CSc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)c1cccc(C)c1 ZINC000008683031 519920882 /nfs/dbraw/zinc/92/08/82/519920882.db2.gz BJRBZLITKPMPRC-UHFFFAOYSA-N 0 0 451.504 4.663 50 5 JJBARN CCOCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035807276 520047226 /nfs/dbraw/zinc/04/72/26/520047226.db2.gz RNTWQEQEIUIWNU-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CCCCN(C(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O)c1nc2ccc(C)cc2s1 ZINC000023271434 520364620 /nfs/dbraw/zinc/36/46/20/520364620.db2.gz NKBHDTCJJRDCGM-UHFFFAOYSA-N 0 0 477.546 4.814 50 5 JJBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012521760 520367834 /nfs/dbraw/zinc/36/78/34/520367834.db2.gz SVFAVFYZQAUGKB-UHFFFAOYSA-N 0 0 481.474 4.661 50 5 JJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000006232808 520790806 /nfs/dbraw/zinc/79/08/06/520790806.db2.gz GDCOIAAFAQJRNE-LQDNNDEMSA-N 0 0 489.325 4.928 50 5 JJBARN 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CC[C@@H](C)Cc1c(C)sc2[nH]c(SCC(=O)Nc3c(C)cccc3[N+](=O)[O-])nc(=O)c12 ZINC000016091235 522033005 /nfs/dbraw/zinc/03/30/05/522033005.db2.gz HPZGMJHEMIKOHM-LLVKDONJSA-N 0 0 460.581 4.829 50 5 JJBARN COc1cc([N+](=O)[O-])c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1OC ZINC000012418092 522970553 /nfs/dbraw/zinc/97/05/53/522970553.db2.gz PKULMVCMVYVDSK-UHFFFAOYSA-N 0 0 479.514 4.612 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 ZINC000012418954 522978269 /nfs/dbraw/zinc/97/82/69/522978269.db2.gz ZSWJZZOXNLKEMS-UHFFFAOYSA-N 0 0 462.531 4.927 50 5 JJBARN COc1cc2nc(C(Cl)=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c(=O)c2cc1OC ZINC000016385250 522986517 /nfs/dbraw/zinc/98/65/17/522986517.db2.gz XBTBMYLOTVLAQD-SXGWCWSVSA-N 0 0 453.838 4.845 50 5 JJBARN COc1cc2ccccc2cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000016393715 523058450 /nfs/dbraw/zinc/05/84/50/523058450.db2.gz JLRLKXAIOVEVEJ-UHFFFAOYSA-N 0 0 474.561 4.709 50 5 JJBARN COc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)cc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002326446 523074251 /nfs/dbraw/zinc/07/42/51/523074251.db2.gz NYNDADORAOEHCV-UHFFFAOYSA-N 0 0 470.485 4.685 50 5 JJBARN CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009426745 523198273 /nfs/dbraw/zinc/19/82/73/523198273.db2.gz ZTCFYDLRHMQFJP-UHFFFAOYSA-N 0 0 475.958 4.786 50 5 JJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(Cl)cc2)cc1 ZINC000002326225 524256964 /nfs/dbraw/zinc/25/69/64/524256964.db2.gz BGOVNRFVBGLSDS-UHFFFAOYSA-N 0 0 457.917 4.626 50 5 JJBARN COc1ccc(N([C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247700 524370180 /nfs/dbraw/zinc/37/01/80/524370180.db2.gz GSNCZWFCAWROBG-INIZCTEOSA-N 0 0 472.519 4.577 50 5 JJBARN Cc1cc(C)n(-c2ccc(CNC(=O)CCNc3ccccc3[N+](=O)[O-])c(C(F)(F)F)c2)n1 ZINC000048302724 524483586 /nfs/dbraw/zinc/48/35/86/524483586.db2.gz HGPGQICHXJDQQM-UHFFFAOYSA-N 0 0 461.444 4.535 50 5 JJBARN COc1ccccc1[C@H](C)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012517402 524772541 /nfs/dbraw/zinc/77/25/41/524772541.db2.gz HEULVIWUKAKQCC-AWEZNQCLSA-N 0 0 451.445 4.716 50 5 JJBARN Cc1ccc(N(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034675666 524889635 /nfs/dbraw/zinc/88/96/35/524889635.db2.gz HXQXTDUWWMWDMH-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)c3ccccc3C2=O)cc1Cl ZINC000016294420 525233793 /nfs/dbraw/zinc/23/37/93/525233793.db2.gz NNCADQHUKGBJFL-UHFFFAOYSA-N 0 0 478.892 4.517 50 5 JJBARN COc1ccc([C@@H]2CC(c3c(=O)[nH]c4ccc([N+](=O)[O-])cc4c3-c3ccccc3)=NN2)c(OC)c1 ZINC000013509762 525239106 /nfs/dbraw/zinc/23/91/06/525239106.db2.gz HZTMNPOXIJMLDR-NRFANRHFSA-N 0 0 470.485 4.559 50 5 JJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1 ZINC000006194272 525569276 /nfs/dbraw/zinc/56/92/76/525569276.db2.gz ICLINEDROWYJRY-UHFFFAOYSA-N 0 0 480.937 4.930 50 5 JJBARN COc1ccc2c3ccc(OC(=O)CCCNC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002094228 525617978 /nfs/dbraw/zinc/61/79/78/525617978.db2.gz UHQXNBAYNZXQLZ-UHFFFAOYSA-N 0 0 475.497 4.875 50 5 biogenic JJBARN Cc1ccc(-n2c(=O)c3[nH]c4ccccc4c3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017052096 525891898 /nfs/dbraw/zinc/89/18/98/525891898.db2.gz HJPRVQMPBJFGAY-UHFFFAOYSA-N 0 0 485.525 4.814 50 5 JJBARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2n1 ZINC000008826210 526132124 /nfs/dbraw/zinc/13/21/24/526132124.db2.gz QQIVBTRAPSMYCI-UHFFFAOYSA-N 0 0 479.272 4.747 50 5 JJBARN Cc1nn(CC(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000002306551 526268381 /nfs/dbraw/zinc/26/83/81/526268381.db2.gz HZNIMPKEZQMOAI-UHFFFAOYSA-N 0 0 479.371 4.766 50 5 JJBARN Cc1nn(Cc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)c(C)c1[N+](=O)[O-] ZINC000021705969 526288208 /nfs/dbraw/zinc/28/82/08/526288208.db2.gz JDSQKEYAUFNGKR-JOCHJYFZSA-N 0 0 476.533 4.595 50 5 JJBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000036774050 526306492 /nfs/dbraw/zinc/30/64/92/526306492.db2.gz ZVJWBTPCWUDZIE-UHFFFAOYSA-N 0 0 451.523 4.511 50 5 JJBARN Cc1nnc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)s1 ZINC000044087362 526363448 /nfs/dbraw/zinc/36/34/48/526363448.db2.gz AFWSDJWPFCPYNN-UHFFFAOYSA-N 0 0 486.966 4.992 50 5 JJBARN O=C(Oc1c(Br)cc(Br)c2cccnc21)c1ccc([N+](=O)[O-])cc1 ZINC000043191203 526437707 /nfs/dbraw/zinc/43/77/07/526437707.db2.gz NWEKQCZNRLVPGM-UHFFFAOYSA-N 0 0 452.058 4.887 50 5 JJBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013590270 526439716 /nfs/dbraw/zinc/43/97/16/526439716.db2.gz HLTUEVQBDVNCRJ-UHFFFAOYSA-N 0 0 494.323 4.646 50 5 JJBARN O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000016426308 526702793 /nfs/dbraw/zinc/70/27/93/526702793.db2.gz JECFLQJTKIJGOM-UHFFFAOYSA-N 0 0 480.329 4.736 50 5 JJBARN O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000009668291 526709334 /nfs/dbraw/zinc/70/93/34/526709334.db2.gz SJXDNRAOFQRDFA-UHFFFAOYSA-N 0 0 451.910 4.790 50 5 JJBARN Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020151727 526887974 /nfs/dbraw/zinc/88/79/74/526887974.db2.gz WIELFGDLARZGFU-UHFFFAOYSA-N 0 0 475.448 4.806 50 5 JJBARN O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003321952 526911280 /nfs/dbraw/zinc/91/12/80/526911280.db2.gz DAOPEHMXPXDRRF-UHFFFAOYSA-N 0 0 482.905 4.958 50 5 aggregator JJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)Nc1nccs1 ZINC000044087139 527068363 /nfs/dbraw/zinc/06/83/63/527068363.db2.gz AAOBGZFFXWZANI-UHFFFAOYSA-N 0 0 455.496 4.774 50 5 JJBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)Nc1ccccc1F ZINC000002835591 527076462 /nfs/dbraw/zinc/07/64/62/527076462.db2.gz ZBZHCJLFVKYGSM-UHFFFAOYSA-N 0 0 463.494 4.772 50 5 JJBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCc2ccccc21 ZINC000016523723 527076515 /nfs/dbraw/zinc/07/65/15/527076515.db2.gz QGISLVDHSAZLKE-UHFFFAOYSA-N 0 0 457.515 4.524 50 5 JJBARN O=C(Nc1ccc(I)cc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002881458 527221128 /nfs/dbraw/zinc/22/11/28/527221128.db2.gz OQJQMFSOJXTHAE-UHFFFAOYSA-N 0 0 452.179 4.851 50 5 JJBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016361970 527226469 /nfs/dbraw/zinc/22/64/69/527226469.db2.gz UQBBPOAPQPVEIJ-UHFFFAOYSA-N 0 0 468.916 4.962 50 5 JJBARN O=C(Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000020494136 527300477 /nfs/dbraw/zinc/30/04/77/527300477.db2.gz FHBSNJSTEPYXGU-UHFFFAOYSA-N 0 0 469.479 4.884 50 5 JJBARN O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016447967 527312021 /nfs/dbraw/zinc/31/20/21/527312021.db2.gz AIYSUPDPQUMDCI-UHFFFAOYSA-N 0 0 460.515 4.960 50 5 JJBARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002280282 527425846 /nfs/dbraw/zinc/42/58/46/527425846.db2.gz WMODJCVTIVXQHA-UHFFFAOYSA-N 0 0 464.913 4.780 50 5 JJBARN Nn1c(Cc2cccs2)nnc1S[C@H](CC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000045067825 527583246 /nfs/dbraw/zinc/58/32/46/527583246.db2.gz COBSQTFCOGMBNY-GOSISDBHSA-N 0 0 471.589 4.720 50 5 JJBARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000033662267 527660635 /nfs/dbraw/zinc/66/06/35/527660635.db2.gz ADBIRPUPOTYUPV-JYRVWZFOSA-N 0 0 474.498 4.704 50 5 JJBARN CC1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2C(=O)N2CCCC2)CC1 ZINC000000735356 553776069 /nfs/dbraw/zinc/77/60/69/553776069.db2.gz ASMYXUBMLBNIHB-UHFFFAOYSA-N 0 0 470.957 4.973 50 5 JJBARN CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000000797513 553782611 /nfs/dbraw/zinc/78/26/11/553782611.db2.gz YDFBNJDVVOAICT-UHFFFAOYSA-N 0 0 460.947 4.511 50 5 JJBARN O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000837019 553792302 /nfs/dbraw/zinc/79/23/02/553792302.db2.gz KOCCIUJDRDSPNO-AWEZNQCLSA-N 0 0 468.518 4.862 50 5 JJBARN O=C(NCc1ccc(Cl)cc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845321 553795937 /nfs/dbraw/zinc/79/59/37/553795937.db2.gz RBILOWIVKMTCHT-UHFFFAOYSA-N 0 0 475.814 4.907 50 5 JJBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c(OC)c1 ZINC000000868993 553807710 /nfs/dbraw/zinc/80/77/10/553807710.db2.gz HQYFJDWYJSKYEA-UHFFFAOYSA-N 0 0 491.529 4.591 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 ZINC000000871701 553809994 /nfs/dbraw/zinc/80/99/94/553809994.db2.gz OOLQKTQRBFXIOS-HSZRJFAPSA-N 0 0 458.474 4.723 50 5 biogenic JJBARN CN1CCN(c2nn3c(=O)c4c(-c5ccc(Cl)cc5)csc4nc3c3ccccc32)CC1 ZINC000000944640 553878723 /nfs/dbraw/zinc/87/87/23/553878723.db2.gz UUDUHNLKEINYGD-UHFFFAOYSA-N 0 0 461.978 4.530 50 5 JJBARN CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000000976291 553888711 /nfs/dbraw/zinc/88/87/11/553888711.db2.gz MTDJKQGEKJVBLM-UHFFFAOYSA-N 0 0 494.499 4.876 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000976278 553888725 /nfs/dbraw/zinc/88/87/25/553888725.db2.gz KGFDJFPUOOYGIZ-UHFFFAOYSA-N 0 0 476.356 4.675 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002064382 554019402 /nfs/dbraw/zinc/01/94/02/554019402.db2.gz DBUVSBWKCFAGLR-UHFFFAOYSA-N 0 0 466.450 4.678 50 5 JJBARN COc1ccc2c3ccc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002148162 554067532 /nfs/dbraw/zinc/06/75/32/554067532.db2.gz JIJZQFGVCDLOKP-IBGZPJMESA-N 0 0 473.547 4.507 50 5 biogenic JJBARN COc1cc(OC)cc(-n2c3ncn(Cc4ccc(C)cc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002253738 554117121 /nfs/dbraw/zinc/11/71/21/554117121.db2.gz WQMAVXWNNODUAR-UHFFFAOYSA-N 0 0 477.524 4.658 50 5 JJBARN COCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccc(Cl)cc1Cl ZINC000002323778 554148478 /nfs/dbraw/zinc/14/84/78/554148478.db2.gz ZADRHNGVSDMTMV-UHFFFAOYSA-N 0 0 461.301 4.522 50 5 JJBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(Cl)cc3Cl)nc21 ZINC000002348487 554160217 /nfs/dbraw/zinc/16/02/17/554160217.db2.gz PHYUPEHHNCKBEK-UHFFFAOYSA-N 0 0 452.297 4.864 50 5 JJBARN Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000002388603 554178507 /nfs/dbraw/zinc/17/85/07/554178507.db2.gz YCTDZVSMYDIVPC-UHFFFAOYSA-N 0 0 479.554 4.699 50 5 JJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002399720 554184959 /nfs/dbraw/zinc/18/49/59/554184959.db2.gz IVPIOAAJZGYLQR-HXUWFJFHSA-N 0 0 476.514 4.809 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)CC)c3=O)cc1 ZINC000002404688 554187756 /nfs/dbraw/zinc/18/77/56/554187756.db2.gz CPERZUFLBGXHCG-HNNXBMFYSA-N 0 0 455.518 4.740 50 5 JJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000002439215 554208967 /nfs/dbraw/zinc/20/89/67/554208967.db2.gz AKIOLUMSJMRUCG-MRXNPFEDSA-N 0 0 471.561 4.834 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C)C[C@H](C)CC2 ZINC000002601659 554240171 /nfs/dbraw/zinc/24/01/71/554240171.db2.gz WYGKLADCMGSXQP-LLVKDONJSA-N 0 0 468.963 4.535 50 5 JJBARN Cc1ccc(Cn2c(=O)c3ccccc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000002618714 554243416 /nfs/dbraw/zinc/24/34/16/554243416.db2.gz ZFLMFRKBNVWADW-UHFFFAOYSA-N 0 0 475.526 4.820 50 5 JJBARN O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000002655801 554271412 /nfs/dbraw/zinc/27/14/12/554271412.db2.gz AEYXXMRFHGBWTM-UHFFFAOYSA-N 0 0 452.883 4.627 50 5 JJBARN Cc1ccc(OCc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2Cc2ccco2)cc1 ZINC000002659147 554273504 /nfs/dbraw/zinc/27/35/04/554273504.db2.gz FGDPPUAYKXKMQE-UHFFFAOYSA-N 0 0 494.529 4.874 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nnc(CN(Cc3ccccc3Cl)S(=O)(=O)c3ccccc3)o2)cc1 ZINC000002663608 554276766 /nfs/dbraw/zinc/27/67/66/554276766.db2.gz CFRJZWIXSBWXCX-UHFFFAOYSA-N 0 0 484.921 4.689 50 5 JJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000002685914 554282994 /nfs/dbraw/zinc/28/29/94/554282994.db2.gz DVYUEMVGWZMACV-JOCHJYFZSA-N 0 0 480.318 4.850 50 5 JJBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000002685912 554283027 /nfs/dbraw/zinc/28/30/27/554283027.db2.gz DUDYELDRGCZDMA-QFIPXVFZSA-N 0 0 498.308 4.989 50 5 JJBARN COc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)cc3)c2Br)cc1 ZINC000002733537 554317886 /nfs/dbraw/zinc/31/78/86/554317886.db2.gz FQFHMEJZUGTEPE-UHFFFAOYSA-N 0 0 484.310 4.607 50 5 JJBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C)C[C@@H](C(C)(C)C)CC2 ZINC000002737911 554320205 /nfs/dbraw/zinc/32/02/05/554320205.db2.gz YZLNDKDVMKQKLR-LBPRGKRZSA-N 0 0 482.990 4.781 50 5 JJBARN Cc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c([N+](=O)[O-])c1 ZINC000002804655 554355539 /nfs/dbraw/zinc/35/55/39/554355539.db2.gz FHZXNCWVBNNTQX-UHFFFAOYSA-N 0 0 477.484 4.926 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccccc1 ZINC000002806743 554357139 /nfs/dbraw/zinc/35/71/39/554357139.db2.gz CMGFYKYEDUPFET-UHFFFAOYSA-N 0 0 453.476 4.646 50 5 JJBARN CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000002836539 554369983 /nfs/dbraw/zinc/36/99/83/554369983.db2.gz IJKGTCRDZZPKCH-UHFFFAOYSA-N 0 0 469.567 4.948 50 5 JJBARN CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000002851053 554378916 /nfs/dbraw/zinc/37/89/16/554378916.db2.gz JIUGQMJXKKRONL-UHFFFAOYSA-N 0 0 471.608 4.987 50 5 JJBARN Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002868573 554393920 /nfs/dbraw/zinc/39/39/20/554393920.db2.gz FKWVNBJGTYGEFO-UHFFFAOYSA-N 0 0 471.556 4.962 50 5 JJBARN O=C(CCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000002998744 554422108 /nfs/dbraw/zinc/42/21/08/554422108.db2.gz FLEMFVXVDXGAOE-UHFFFAOYSA-N 0 0 472.803 4.802 50 5 JJBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1[N+](=O)[O-] ZINC000005949420 554498636 /nfs/dbraw/zinc/49/86/36/554498636.db2.gz KVZUKSQLLQFRFN-UHFFFAOYSA-N 0 0 488.544 4.517 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nnc2-c2ccncc2)cc1 ZINC000006280052 554524257 /nfs/dbraw/zinc/52/42/57/554524257.db2.gz YJSHGCAKNTXDCS-UHFFFAOYSA-N 0 0 460.519 4.585 50 5 JJBARN Cc1ccc(-n2c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nnc2-c2ccncc2)cc1 ZINC000006280229 554524481 /nfs/dbraw/zinc/52/44/81/554524481.db2.gz XCCCMYUZXRHPHJ-UHFFFAOYSA-N 0 0 471.502 4.888 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000008432213 554585272 /nfs/dbraw/zinc/58/52/72/554585272.db2.gz NZFGHFZLGLOYQK-RUZDIDTESA-N 0 0 487.516 4.825 50 5 JJBARN Cc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2C(=O)C2CCCCC2)cc1[N+](=O)[O-] ZINC000008435614 554587629 /nfs/dbraw/zinc/58/76/29/554587629.db2.gz PWCSMRZGBBEIDX-UHFFFAOYSA-N 0 0 480.550 4.508 50 5 JJBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000008445741 554595279 /nfs/dbraw/zinc/59/52/79/554595279.db2.gz QSMRLYLNPZNBAT-UHFFFAOYSA-N 0 0 471.466 4.703 50 5 JJBARN O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008453614 554599211 /nfs/dbraw/zinc/59/92/11/554599211.db2.gz UBHYACSPALSYGA-UHFFFAOYSA-N 0 0 478.254 4.648 50 5 JJBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCc2ccco2)cc1 ZINC000008769545 554670106 /nfs/dbraw/zinc/67/01/06/554670106.db2.gz MEGTUGXZQFEYBX-JCMHNJIXSA-N 0 0 487.468 4.544 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000008809520 554688499 /nfs/dbraw/zinc/68/84/99/554688499.db2.gz VGNFPSITLPMDBM-UHFFFAOYSA-N 0 0 490.335 4.719 50 5 JJBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000008816336 554698260 /nfs/dbraw/zinc/69/82/60/554698260.db2.gz KBACCDFWZXTJOI-UHFFFAOYSA-N 0 0 450.926 4.823 50 5 JJBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1 ZINC000008838325 554739884 /nfs/dbraw/zinc/73/98/84/554739884.db2.gz OKASIVNUBDYNFT-UHFFFAOYSA-N 0 0 480.952 4.831 50 5 JJBARN O=[N+]([O-])c1ccc2sc(/C=C/c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o3)nc2c1 ZINC000008848684 554746327 /nfs/dbraw/zinc/74/63/27/554746327.db2.gz GKXIYIWZBDUYRF-BJMVGYQFSA-N 0 0 497.554 4.656 50 5 JJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008855059 554750728 /nfs/dbraw/zinc/75/07/28/554750728.db2.gz DNFDWTMOTPLXHG-UHFFFAOYSA-N 0 0 461.305 4.827 50 5 JJBARN COc1cc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)cc1[N+](=O)[O-] ZINC000008862469 554760628 /nfs/dbraw/zinc/76/06/28/554760628.db2.gz SCGMAIHRABHJAH-UHFFFAOYSA-N 0 0 452.307 4.967 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1 ZINC000008878573 554774052 /nfs/dbraw/zinc/77/40/52/554774052.db2.gz CMSGLDKPEQOAIW-GDLIHOIBSA-N 0 0 470.909 4.867 50 5 JJBARN CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H](/C=C/c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC ZINC000008892142 554780298 /nfs/dbraw/zinc/78/02/98/554780298.db2.gz ODFYNEHUMNTCFD-ASLIDYDASA-N 0 0 471.893 4.503 50 5 JJBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000009008858 554862761 /nfs/dbraw/zinc/86/27/61/554862761.db2.gz JDXKMPQZTCHOQC-DEOSSOPVSA-N 0 0 473.464 4.758 50 5 JJBARN COc1ccc(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1OC ZINC000009087701 554889565 /nfs/dbraw/zinc/88/95/65/554889565.db2.gz ZAWPGXVOHCFEJS-TWGQIWQCSA-N 0 0 465.418 4.964 50 5 JJBARN COc1cc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000009096740 554895163 /nfs/dbraw/zinc/89/51/63/554895163.db2.gz ZGTFEUOJZSPTQX-INIZCTEOSA-N 0 0 490.516 4.510 50 5 JJBARN COc1ccc(N(CCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009138607 554933918 /nfs/dbraw/zinc/93/39/18/554933918.db2.gz NGNSYYSSRSKODK-UHFFFAOYSA-N 0 0 495.491 4.700 50 5 JJBARN COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000009141322 554935086 /nfs/dbraw/zinc/93/50/86/554935086.db2.gz SOMWZDFMOGDEGL-UHFFFAOYSA-N 0 0 479.493 4.721 50 5 JJBARN COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1 ZINC000009160491 554949763 /nfs/dbraw/zinc/94/97/63/554949763.db2.gz SIFRQNIVXUVSHH-UHFFFAOYSA-N 0 0 461.430 4.848 50 5 JJBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000009192664 554965846 /nfs/dbraw/zinc/96/58/46/554965846.db2.gz JZYLXLLECYFFRE-AWNIVKPZSA-N 0 0 490.947 4.863 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289040 555063137 /nfs/dbraw/zinc/06/31/37/555063137.db2.gz YEYIJQJCSRTPRF-RPWUZVMVSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289038 555063145 /nfs/dbraw/zinc/06/31/45/555063145.db2.gz YEYIJQJCSRTPRF-ZEQRLZLVSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289035 555063146 /nfs/dbraw/zinc/06/31/46/555063146.db2.gz YEYIJQJCSRTPRF-BJKOFHAPSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc(CSc2nnc3n4nc(C)nc4c4c5c(sc4n23)CC[C@H](C)C5)cc1 ZINC000009307682 555080868 /nfs/dbraw/zinc/08/08/68/555080868.db2.gz MREZNRWJFKNZBM-LBPRGKRZSA-N 0 0 450.593 4.721 50 5 JJBARN COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000009323723 555096735 /nfs/dbraw/zinc/09/67/35/555096735.db2.gz MGEOUEYVOOIEHI-WOJGMQOQSA-N 0 0 478.910 4.519 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000009391272 555154096 /nfs/dbraw/zinc/15/40/96/555154096.db2.gz XUHNYIYLBLUSDY-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN CCOc1ccccc1C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000009391370 555154569 /nfs/dbraw/zinc/15/45/69/555154569.db2.gz WGJHDHJXEGSMNL-HSZRJFAPSA-N 0 0 492.528 4.829 50 5 JJBARN O=C(CSc1cn(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)Nc1ccccc1F ZINC000009391911 555156321 /nfs/dbraw/zinc/15/63/21/555156321.db2.gz MEIRCQDCKQUTFS-UHFFFAOYSA-N 0 0 492.532 4.849 50 5 JJBARN COc1ccc(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009414174 555181240 /nfs/dbraw/zinc/18/12/40/555181240.db2.gz YOGIPFCLXDMQOO-UHFFFAOYSA-N 0 0 461.430 4.863 50 5 JJBARN COC(=O)c1ccc([C@@H]2c3c(oc4ccc5ccccc5c4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009447239 555220260 /nfs/dbraw/zinc/22/02/60/555220260.db2.gz QEBPAJDWHFBMPW-HSZRJFAPSA-N 0 0 466.449 4.779 50 5 JJBARN Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009450597 555223237 /nfs/dbraw/zinc/22/32/37/555223237.db2.gz BYWKGOBFMDPYKH-SFHVURJKSA-N 0 0 482.246 4.510 50 5 JJBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000009462182 555230801 /nfs/dbraw/zinc/23/08/01/555230801.db2.gz YWXZBOFJBLURTP-UHFFFAOYSA-N 0 0 455.518 4.570 50 5 JJBARN CC[C@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NCCCOC ZINC000009473214 555255829 /nfs/dbraw/zinc/25/58/29/555255829.db2.gz WVWVXELEVYILJV-IBGZPJMESA-N 0 0 487.423 4.822 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000009491739 555270180 /nfs/dbraw/zinc/27/01/80/555270180.db2.gz QDBJDGDSPOBAGG-NRFANRHFSA-N 0 0 484.306 4.920 50 5 JJBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009540214 555332720 /nfs/dbraw/zinc/33/27/20/555332720.db2.gz QKQKSJYOKGUBBK-UHFFFAOYSA-N 0 0 480.933 4.737 50 5 JJBARN O=C(COC(=O)c1cccnc1Sc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013163489 555361611 /nfs/dbraw/zinc/36/16/11/555361611.db2.gz YKRQGCIYSBQTGU-UHFFFAOYSA-N 0 0 477.420 4.955 50 5 JJBARN Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1NC(=O)c1ccco1 ZINC000009562550 555363776 /nfs/dbraw/zinc/36/37/76/555363776.db2.gz BVGVJHDRFCNGKE-UHFFFAOYSA-N 0 0 491.378 4.563 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1[N+](=O)[O-] ZINC000009661735 555365751 /nfs/dbraw/zinc/36/57/51/555365751.db2.gz MXZXPRKPGTXSCI-QGZVFWFLSA-N 0 0 492.561 4.553 50 5 JJBARN Cc1ccc(NC(=O)[C@H](OC(=O)CCC(=O)c2cccs2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009581158 555387649 /nfs/dbraw/zinc/38/76/49/555387649.db2.gz ADMQOWBLEMIWMO-JOCHJYFZSA-N 0 0 452.488 4.851 50 5 JJBARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nn12 ZINC000009582313 555389046 /nfs/dbraw/zinc/38/90/46/555389046.db2.gz DWEVOJQWQDJSQE-UHFFFAOYSA-N 0 0 491.577 4.874 50 5 JJBARN CC1CCN(C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)c2ccccc2)CC1 ZINC000013370597 555391639 /nfs/dbraw/zinc/39/16/39/555391639.db2.gz IGFCHNYBNKJNEY-HAVVHWLPSA-N 0 0 459.502 4.884 50 5 JJBARN Cc1ccc2nc(-c3ccc(NC(=O)Cn4cnc5ccc([N+](=O)[O-])cc5c4=O)cc3)sc2c1 ZINC000009588019 555400263 /nfs/dbraw/zinc/40/02/63/555400263.db2.gz IVCNUSGFEBNOGT-UHFFFAOYSA-N 0 0 471.498 4.529 50 5 JJBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009601735 555427140 /nfs/dbraw/zinc/42/71/40/555427140.db2.gz GLNSEYMXCFHHJE-SDNWHVSQSA-N 0 0 456.546 4.611 50 5 JJBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009703482 555428219 /nfs/dbraw/zinc/42/82/19/555428219.db2.gz IYYUPYKOTYYMOL-UHFFFAOYSA-N 0 0 480.933 4.737 50 5 JJBARN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013591226 555525468 /nfs/dbraw/zinc/52/54/68/555525468.db2.gz GSCNTPJOYXKUDZ-OAHLLOKOSA-N 0 0 461.898 4.904 50 5 JJBARN Cc1cccc2c(=O)c3c(O)cc(OCC(=O)Nc4ccc(Br)cc4)cc3oc12 ZINC000013591382 555525794 /nfs/dbraw/zinc/52/57/94/555525794.db2.gz DJNUEAXBBXBKGY-UHFFFAOYSA-N 0 0 454.276 4.740 50 5 JJBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12 ZINC000019910705 555537516 /nfs/dbraw/zinc/53/75/16/555537516.db2.gz GUMCIGFPVKTOLM-UHFFFAOYSA-N 0 0 492.004 4.522 50 5 JJBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(SCCO)ccc1[N+](=O)[O-] ZINC000009971855 555570579 /nfs/dbraw/zinc/57/05/79/555570579.db2.gz PYWGEOOZBNJCJC-UHFFFAOYSA-N 0 0 453.907 4.699 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C ZINC000009984134 555583645 /nfs/dbraw/zinc/58/36/45/555583645.db2.gz WOWVAAOFMXANGA-AWEZNQCLSA-N 0 0 469.567 4.816 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013748798 555607638 /nfs/dbraw/zinc/60/76/38/555607638.db2.gz FBYSAYMXYXOGMA-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060292 555612669 /nfs/dbraw/zinc/61/26/69/555612669.db2.gz BVVAEYXHSTXRQL-DHIUTWEWSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccccc1[C@@H]1C[C@H](c2ccc(C)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060438 555613247 /nfs/dbraw/zinc/61/32/47/555613247.db2.gz HDMPPHRSASDTPY-PKTZIBPZSA-N 0 0 469.501 4.885 50 5 JJBARN O=C(CCCSc1ccc(F)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010218148 555650545 /nfs/dbraw/zinc/65/05/45/555650545.db2.gz DZUVJARTZLWKPE-UHFFFAOYSA-N 0 0 460.556 4.565 50 5 JJBARN Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1 ZINC000020177624 555683446 /nfs/dbraw/zinc/68/34/46/555683446.db2.gz WDLWVQBUHLVNPQ-UHFFFAOYSA-N 0 0 497.481 4.686 50 5 JJBARN COc1ccc(-c2csc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1Br ZINC000014123431 555695656 /nfs/dbraw/zinc/69/56/56/555695656.db2.gz QQDSUVLRLZJUNL-UHFFFAOYSA-N 0 0 464.297 4.750 50 5 JJBARN Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)nc3ccccc3c2=O)c1 ZINC000010368236 555698795 /nfs/dbraw/zinc/69/87/95/555698795.db2.gz RDRAIJRAIVRHHN-UHFFFAOYSA-N 0 0 474.542 4.950 50 5 JJBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212930 555706462 /nfs/dbraw/zinc/70/64/62/555706462.db2.gz MNPZBGDVKGRHAC-XMMPIXPASA-N 0 0 468.469 4.911 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1OC(F)F ZINC000020214486 555709761 /nfs/dbraw/zinc/70/97/61/555709761.db2.gz DDVOTMDADBOOAQ-UHFFFAOYSA-N 0 0 483.884 4.859 50 5 JJBARN CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)CC1 ZINC000014183327 555724674 /nfs/dbraw/zinc/72/46/74/555724674.db2.gz RMNWGTAMDKEILS-HXUWFJFHSA-N 0 0 487.484 4.540 50 5 JJBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl ZINC000011277308 555770698 /nfs/dbraw/zinc/77/06/98/555770698.db2.gz UEVOUAAERHBYIN-CQSZACIVSA-N 0 0 452.869 4.518 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1 ZINC000020574946 555829820 /nfs/dbraw/zinc/82/98/20/555829820.db2.gz SCZJDGYSOKPKGB-DEOSSOPVSA-N 0 0 494.511 4.971 50 5 JJBARN Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000015178621 555882062 /nfs/dbraw/zinc/88/20/62/555882062.db2.gz FOXMTGJYGDJZDQ-KRWDZBQOSA-N 0 0 453.520 4.537 50 5 JJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 ZINC000015188316 555883228 /nfs/dbraw/zinc/88/32/28/555883228.db2.gz NPGMIPQMWAPKPL-UHFFFAOYSA-N 0 0 495.967 4.774 50 5 JJBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2cccc(Br)c2)cc1 ZINC000015240243 555890353 /nfs/dbraw/zinc/89/03/53/555890353.db2.gz XRCRRYAFXBJLHA-LDADJPATSA-N 0 0 470.279 4.668 50 5 JJBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015723972 555959319 /nfs/dbraw/zinc/95/93/19/555959319.db2.gz DOFUBEYAXRRJQS-UHFFFAOYSA-N 0 0 482.890 4.618 50 5 JJBARN CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012379997 555968139 /nfs/dbraw/zinc/96/81/39/555968139.db2.gz ZDUPZKQGZXMQCS-HYARGMPZSA-N 0 0 479.876 4.583 50 5 JJBARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012380539 555968869 /nfs/dbraw/zinc/96/88/69/555968869.db2.gz LULPGXARXIPYLL-QMMMGPOBSA-N 0 0 493.166 4.945 50 5 JJBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccccc2)cc1 ZINC000012381668 555970064 /nfs/dbraw/zinc/97/00/64/555970064.db2.gz XVLSYRLIMYCNNX-ULJHMMPZSA-N 0 0 457.530 4.980 50 5 JJBARN CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Cl)cc1 ZINC000015767598 555986241 /nfs/dbraw/zinc/98/62/41/555986241.db2.gz KIOOWAUZGQIXPW-PXLXIMEGSA-N 0 0 493.903 4.835 50 5 JJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)N1CCC(c2ccccc2)=N1 ZINC000012563046 556057596 /nfs/dbraw/zinc/05/75/96/556057596.db2.gz RGGJLUWEGNCUDT-UHFFFAOYSA-N 0 0 492.919 4.654 50 5 JJBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)cc2[N+](=O)[O-])C1 ZINC000015910183 556064360 /nfs/dbraw/zinc/06/43/60/556064360.db2.gz LESBKKJJCFNPQV-AWEZNQCLSA-N 0 0 479.505 4.941 50 5 JJBARN COc1ccc(-c2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1OC ZINC000023660330 556082583 /nfs/dbraw/zinc/08/25/83/556082583.db2.gz AJJXDOQJCFWLPS-UHFFFAOYSA-N 0 0 468.535 4.591 50 5 JJBARN CN(Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000012588533 556084945 /nfs/dbraw/zinc/08/49/45/556084945.db2.gz NEIGURQWJZTDCO-UHFFFAOYSA-N 0 0 476.514 4.768 50 5 JJBARN O=C(COC(=O)c1cc(Br)ccc1Cl)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012590927 556086931 /nfs/dbraw/zinc/08/69/31/556086931.db2.gz ZSAKDQRTCFCXFJ-UHFFFAOYSA-N 0 0 481.608 4.825 50 5 JJBARN Cc1occc1-c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1Cc1ccccc1 ZINC000023983296 556111103 /nfs/dbraw/zinc/11/11/03/556111103.db2.gz HESPSGQZICHSMC-UHFFFAOYSA-N 0 0 463.519 4.842 50 5 JJBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012843034 556116445 /nfs/dbraw/zinc/11/64/45/556116445.db2.gz YHHHTMAYBSNTTH-UHFFFAOYSA-N 0 0 470.938 4.524 50 5 JJBARN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000016043805 556123324 /nfs/dbraw/zinc/12/33/24/556123324.db2.gz KJVFVKXBALQEQD-HXUWFJFHSA-N 0 0 455.536 4.650 50 5 JJBARN CCOc1cc(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c([N+](=O)[O-])cc1OC ZINC000025092870 556179093 /nfs/dbraw/zinc/17/90/93/556179093.db2.gz GMVNYCLAXQNBNM-UHFFFAOYSA-N 0 0 450.451 4.898 50 5 JJBARN COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1OC ZINC000016959757 556189611 /nfs/dbraw/zinc/18/96/11/556189611.db2.gz RCJAGFMUVGDVBR-QHCPKHFHSA-N 0 0 493.541 4.821 50 5 JJBARN COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3S2)cc1OC ZINC000016959781 556189792 /nfs/dbraw/zinc/18/97/92/556189792.db2.gz NJARLPYKVROXGI-QHCPKHFHSA-N 0 0 493.541 4.821 50 5 JJBARN CC(C)N(C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)C ZINC000025390232 556211883 /nfs/dbraw/zinc/21/18/83/556211883.db2.gz RDRWLQRRLMEOEY-UHFFFAOYSA-N 0 0 488.393 4.742 50 5 JJBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2 ZINC000025397898 556213395 /nfs/dbraw/zinc/21/33/95/556213395.db2.gz VZPHAFOTNHXDPC-UHFFFAOYSA-N 0 0 496.947 4.721 50 5 JJBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000017201032 556240039 /nfs/dbraw/zinc/24/00/39/556240039.db2.gz UVKQYYJJHBTKNH-UHFFFAOYSA-N 0 0 489.488 4.645 50 5 JJBARN O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000013068546 556264622 /nfs/dbraw/zinc/26/46/22/556264622.db2.gz YVCNZORHBKXXJF-UHFFFAOYSA-N 0 0 465.940 4.912 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000017988935 556274342 /nfs/dbraw/zinc/27/43/42/556274342.db2.gz KLIUPRGZNOLEQV-QZTJIDSGSA-N 0 0 476.316 4.634 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000017992901 556274792 /nfs/dbraw/zinc/27/47/92/556274792.db2.gz MNXKREDWCRGYCZ-DSNGMDLFSA-N 0 0 481.464 4.906 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000018046411 556279941 /nfs/dbraw/zinc/27/99/41/556279941.db2.gz ZZGDUMSFNPCPEV-SVFBPWRDSA-N 0 0 484.295 4.953 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000018066847 556282678 /nfs/dbraw/zinc/28/26/78/556282678.db2.gz CFLOBRJPPPOLTK-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN COc1ccc(Cl)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2)c1 ZINC000027521481 556284481 /nfs/dbraw/zinc/28/44/81/556284481.db2.gz NCGHKFQBASOADO-LPYMAVHISA-N 0 0 465.893 4.975 50 5 JJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000027521903 556285068 /nfs/dbraw/zinc/28/50/68/556285068.db2.gz DNKXSFYQCXRZBQ-NDENLUEZSA-N 0 0 469.856 4.806 50 5 JJBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522151 556285676 /nfs/dbraw/zinc/28/56/76/556285676.db2.gz ZLNHBETZMJXNRN-ATVHPVEESA-N 0 0 472.320 4.828 50 5 JJBARN CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018102910 556288111 /nfs/dbraw/zinc/28/81/11/556288111.db2.gz HVHAQXLUHGXITG-VXNXHJTFSA-N 0 0 471.513 4.943 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Br)ccc1I ZINC000032517137 556443843 /nfs/dbraw/zinc/44/38/43/556443843.db2.gz UZOCDHUVSCEJBU-UHFFFAOYSA-N 0 0 461.053 4.523 50 5 JJBARN CCOCc1ccccc1CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032809420 556499026 /nfs/dbraw/zinc/49/90/26/556499026.db2.gz JLOXTGMMUBVWNG-UHFFFAOYSA-N 0 0 465.472 4.683 50 5 JJBARN CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c1C(F)(F)F ZINC000032818978 556503421 /nfs/dbraw/zinc/50/34/21/556503421.db2.gz XLPQQSWPRSAUTM-UHFFFAOYSA-N 0 0 482.802 4.882 50 5 JJBARN O=C(COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000032910840 556535008 /nfs/dbraw/zinc/53/50/08/556535008.db2.gz OLFGFDLHJIMQMD-UHFFFAOYSA-N 0 0 459.380 4.883 50 5 JJBARN O=C(c1cccc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000008682337 562951448 /nfs/dbraw/zinc/95/14/48/562951448.db2.gz MHVXNLFUQJRZOH-UHFFFAOYSA-N 0 0 456.502 4.916 50 5 aggregator JJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n1 ZINC000008686212 562952716 /nfs/dbraw/zinc/95/27/16/562952716.db2.gz MCIRLFAXLUNNCG-RVSPLBMKSA-N 0 0 463.581 4.609 50 5 JJBARN Cc1c(=O)c2cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2oc1-c1ccccc1 ZINC000008687536 562953464 /nfs/dbraw/zinc/95/34/64/562953464.db2.gz YISLRSIFEGJCKN-UHFFFAOYSA-N 0 0 469.497 4.639 50 5 aggregator JJBARN CN(C)c1ccc(NC(=O)c2ccc(I)c([N+](=O)[O-])c2)c(C(F)(F)F)c1 ZINC000062621038 569613385 /nfs/dbraw/zinc/61/33/85/569613385.db2.gz YGDKVVRMCMIHQJ-UHFFFAOYSA-N 0 0 479.196 4.537 50 5 JJBARN Cc1nc(-c2ccc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cc2)n[nH]1 ZINC000062640158 569614067 /nfs/dbraw/zinc/61/40/67/569614067.db2.gz RIAITGLIVHLSOC-UHFFFAOYSA-N 0 0 474.443 4.562 50 5 JJBARN O=[N+]([O-])c1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000034678783 569642521 /nfs/dbraw/zinc/64/25/21/569642521.db2.gz IGNAPZZBECWLSP-UHFFFAOYSA-N 0 0 469.538 4.594 50 5 JJBARN COc1cccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034678795 569642602 /nfs/dbraw/zinc/64/26/02/569642602.db2.gz HWANLQXPWMKMTR-UHFFFAOYSA-N 0 0 495.601 4.772 50 5 JJBARN COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000034755616 569656106 /nfs/dbraw/zinc/65/61/06/569656106.db2.gz IBTFSKBCPBELMZ-UHFFFAOYSA-N 0 0 489.576 4.980 50 5 JJBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc1)=NCC2 ZINC000035623007 569705542 /nfs/dbraw/zinc/70/55/42/569705542.db2.gz GGMGQNYTAGSCMH-UHFFFAOYSA-N 0 0 460.490 4.844 50 5 JJBARN CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035770002 569710609 /nfs/dbraw/zinc/71/06/09/569710609.db2.gz YMYHMGKLZRMVFM-UHFFFAOYSA-N 0 0 486.521 4.800 50 5 JJBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)N[C@@H](C)c4ccccc4)[C@@H]3C2)cc1 ZINC000035870429 569718371 /nfs/dbraw/zinc/71/83/71/569718371.db2.gz JGYPXAFGRIVQNG-OICBGKIFSA-N 0 0 470.573 4.648 50 5 JJBARN 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JJBARN COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1OC ZINC000001080683 194020210 /nfs/dbraw/zinc/02/02/10/194020210.db2.gz HPDUDAFEWHWENQ-DEOSSOPVSA-N 0 0 485.500 4.889 50 5 JJBARN Cc1ccccc1CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000001114085 194028740 /nfs/dbraw/zinc/02/87/40/194028740.db2.gz CJDYCBFWKRXUJR-UHFFFAOYSA-N 0 0 487.965 4.695 50 5 JJBARN O=C(OCc1ccc(Br)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001136113 194042215 /nfs/dbraw/zinc/04/22/15/194042215.db2.gz RCFDXPMMSRZGFX-UHFFFAOYSA-N 0 0 476.304 4.547 50 5 JJBARN Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 ZINC000001165407 194057162 /nfs/dbraw/zinc/05/71/62/194057162.db2.gz VGYOHAXRHZQIFO-UHFFFAOYSA-N 0 0 491.504 4.757 50 5 JJBARN COc1ccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001170231 194059399 /nfs/dbraw/zinc/05/93/99/194059399.db2.gz LSUJAPPFCNNNAL-JRWCXLMHSA-N 0 0 474.513 4.808 50 5 JJBARN CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001160770 194054805 /nfs/dbraw/zinc/05/48/05/194054805.db2.gz XUTNMQURCXKFJB-KGENOOAVSA-N 0 0 488.452 4.566 50 5 JJBARN CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc([N+](=O)[O-])cc2)CO1 ZINC000001311408 194083243 /nfs/dbraw/zinc/08/32/43/194083243.db2.gz OAZRZJCBVSCBEV-UHFFFAOYSA-N 0 0 497.960 4.675 50 5 JJBARN COC(=O)c1cc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1 ZINC000001423453 194118245 /nfs/dbraw/zinc/11/82/45/194118245.db2.gz YXLBORUMTADEQP-UHFFFAOYSA-N 0 0 487.390 4.905 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000001509577 194126430 /nfs/dbraw/zinc/12/64/30/194126430.db2.gz CLFGGKHNEFCKBC-NRFANRHFSA-N 0 0 466.291 4.541 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])s1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1F ZINC000001772171 194137254 /nfs/dbraw/zinc/13/72/54/194137254.db2.gz ILEMEUMENXFDRT-UHFFFAOYSA-N 0 0 485.468 4.658 50 5 JJBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000001745245 194133206 /nfs/dbraw/zinc/13/32/06/194133206.db2.gz IEEZCVQDOYEXKL-ATVHPVEESA-N 0 0 472.320 4.828 50 5 JJBARN CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OCC ZINC000001804276 194143414 /nfs/dbraw/zinc/14/34/14/194143414.db2.gz AQXBYPGCGXRYPM-YBEGLDIGSA-N 0 0 458.854 4.697 50 5 JJBARN O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 ZINC000001808389 194144423 /nfs/dbraw/zinc/14/44/23/194144423.db2.gz WLJMEFSYBOLEHU-HMFGGZQFSA-N 0 0 480.645 4.754 50 5 JJBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000001893716 194153181 /nfs/dbraw/zinc/15/31/81/194153181.db2.gz VYDQVZHSTBAXKP-UHFFFAOYSA-N 0 0 486.575 4.535 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002982212 194194240 /nfs/dbraw/zinc/19/42/40/194194240.db2.gz MZDODQZBSNCNEE-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN 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COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-] ZINC000096275475 130011837 /nfs/dbraw/zinc/01/18/37/130011837.db2.gz JNRZZBNDJVEETK-QHCPKHFHSA-N 0 0 457.530 4.882 50 5 JJBARN O=C(COCc1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277286 130016771 /nfs/dbraw/zinc/01/67/71/130016771.db2.gz LFPMVXPCOQDNDW-UHFFFAOYSA-N 0 0 464.522 4.565 50 5 JJBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096278933 130021728 /nfs/dbraw/zinc/02/17/28/130021728.db2.gz RVKYCJCFPMVDDW-FQEVSTJZSA-N 0 0 486.528 4.994 50 5 JJBARN COc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)C3CCCCC3)n2)cc1 ZINC000096291937 130043537 /nfs/dbraw/zinc/04/35/37/130043537.db2.gz ZHQRDKVAOJVKDI-UHFFFAOYSA-N 0 0 450.495 4.671 50 5 JJBARN CCC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096292299 130044709 /nfs/dbraw/zinc/04/47/09/130044709.db2.gz IKVVWXSGZPZAGH-UHFFFAOYSA-N 0 0 469.545 4.631 50 5 JJBARN Cc1cccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000096293138 130046673 /nfs/dbraw/zinc/04/66/73/130046673.db2.gz COJDTKGSWKWBQZ-UHFFFAOYSA-N 0 0 456.502 4.881 50 5 JJBARN COc1ccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000096293520 130047405 /nfs/dbraw/zinc/04/74/05/130047405.db2.gz ZEDCPCJMXJLWKK-UHFFFAOYSA-N 0 0 472.501 4.581 50 5 JJBARN O=C(Cc1ccc(F)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096294051 130048542 /nfs/dbraw/zinc/04/85/42/130048542.db2.gz HJWKYESGENTIJW-UHFFFAOYSA-N 0 0 460.465 4.598 50 5 JJBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCNc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000102783432 130300247 /nfs/dbraw/zinc/30/02/47/130300247.db2.gz STUXHTBYXUWEOG-SFTDATJTSA-N 0 0 458.518 4.952 50 5 JJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000012381400 518945106 /nfs/dbraw/zinc/94/51/06/518945106.db2.gz GOTMKWFIXPOEEL-OAHLLOKOSA-N 0 0 470.595 4.759 50 5 JJBARN 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CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1 ZINC000002699544 520853483 /nfs/dbraw/zinc/85/34/83/520853483.db2.gz UKCKAQSHHCUVAP-JCMHNJIXSA-N 0 0 488.525 4.713 50 5 JJBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000033293713 521954986 /nfs/dbraw/zinc/95/49/86/521954986.db2.gz QLUKXFOLSXSHKM-CAOOACKPSA-N 0 0 479.308 4.611 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c(=O)n1CC(C)C ZINC000006150847 522468975 /nfs/dbraw/zinc/46/89/75/522468975.db2.gz BXYDANWZOPBNEP-UHFFFAOYSA-N 0 0 457.534 4.519 50 5 JJBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC3=O ZINC000020446455 522920653 /nfs/dbraw/zinc/92/06/53/522920653.db2.gz FOZOAVNVRVKFES-FQEVSTJZSA-N 0 0 450.476 4.773 50 5 JJBARN CC[C@H](Sc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1OC ZINC000002913101 522924753 /nfs/dbraw/zinc/92/47/53/522924753.db2.gz XCFBVWPDNPRDKQ-FQEVSTJZSA-N 0 0 467.503 4.727 50 5 aggregator JJBARN COc1cc([C@@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000016606881 522932495 /nfs/dbraw/zinc/93/24/95/522932495.db2.gz NDYWVUSBHZIQSS-DEOSSOPVSA-N 0 0 485.500 4.998 50 5 JJBARN COc1cc([C@@H]2Nc3nc4ccccc4cc3C(=O)N2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000020228060 522933113 /nfs/dbraw/zinc/93/31/13/522933113.db2.gz ABRHYJOGLOZYFR-XMMPIXPASA-N 0 0 456.458 4.931 50 5 JJBARN COCCCNc1ccc(C(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000016448453 523379654 /nfs/dbraw/zinc/37/96/54/523379654.db2.gz GXZWFSZAJYIMQM-UHFFFAOYSA-N 0 0 462.506 4.572 50 5 JJBARN COc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C\c3ccc(OC)cc3)c2)cc1 ZINC000033455750 523398102 /nfs/dbraw/zinc/39/81/02/523398102.db2.gz OSEVBXMRTUOFSU-AUYDJSIHSA-N 0 0 473.485 4.916 50 5 JJBARN CC[C@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(OC)cc4)n23)CO1 ZINC000002446958 523599400 /nfs/dbraw/zinc/59/94/00/523599400.db2.gz ZAZWMNNQCZEJQH-JOCHJYFZSA-N 0 0 466.592 4.529 50 5 JJBARN CN(c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000089365249 523639050 /nfs/dbraw/zinc/63/90/50/523639050.db2.gz USEDXEHJANYYKD-UHFFFAOYSA-N 0 0 481.313 4.946 50 5 JJBARN COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000013536791 523878349 /nfs/dbraw/zinc/87/83/49/523878349.db2.gz MAELGRJYCNVOHT-NBGIEHNGSA-N 0 0 461.474 4.863 50 5 JJBARN COc1ccc(CCC(=O)Nc2ccc(-c3noc(Cc4ccc([N+](=O)[O-])cc4)n3)cc2)cc1 ZINC000002930906 523926547 /nfs/dbraw/zinc/92/65/47/523926547.db2.gz QTWGDILWVBVPDD-UHFFFAOYSA-N 0 0 458.474 4.816 50 5 JJBARN CN(C(=O)c1ccc(NC(=O)c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016447738 523935076 /nfs/dbraw/zinc/93/50/76/523935076.db2.gz NIEWTYDOEIJXEB-JOCHJYFZSA-N 0 0 474.517 4.715 50 5 JJBARN Cc1cc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc([N+](=O)[O-])c(C)c3)CC(C)(C)C2)ccc1[N+](=O)[O-] ZINC000008444376 524100970 /nfs/dbraw/zinc/10/09/70/524100970.db2.gz NQBMQEALBCMZJN-RXFWQSSRSA-N 0 0 496.564 4.865 50 5 JJBARN COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000009668974 524168920 /nfs/dbraw/zinc/16/89/20/524168920.db2.gz ZWQYSQYTWXXAHZ-UHFFFAOYSA-N 0 0 460.515 4.750 50 5 JJBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1OC ZINC000027522006 524219342 /nfs/dbraw/zinc/21/93/42/524219342.db2.gz IYQYUVUIZHMALG-MOSHPQCFSA-N 0 0 481.892 4.675 50 5 JJBARN COc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247729 524370502 /nfs/dbraw/zinc/37/05/02/524370502.db2.gz JARNEVHGKTUMHD-KRWDZBQOSA-N 0 0 456.520 4.877 50 5 JJBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)c(OC)c1 ZINC000027521924 524449984 /nfs/dbraw/zinc/44/99/84/524449984.db2.gz BFJMCGBTEQFFFQ-NHDPSOOVSA-N 0 0 499.882 4.814 50 5 JJBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004786805 524587145 /nfs/dbraw/zinc/58/71/45/524587145.db2.gz TYCRYVUSDDLZGB-HSZRJFAPSA-N 0 0 455.474 4.881 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccccc2C1=O ZINC000016426091 524754651 /nfs/dbraw/zinc/75/46/51/524754651.db2.gz APJIFESXEBHOSF-UHFFFAOYSA-N 0 0 478.892 4.517 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCOCC1 ZINC000016425142 524754667 /nfs/dbraw/zinc/75/46/67/524754667.db2.gz WCKSITIBAPHEOC-UHFFFAOYSA-N 0 0 494.935 4.898 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000002882363 525470905 /nfs/dbraw/zinc/47/09/05/525470905.db2.gz NJNWYLIAGHRICD-UHFFFAOYSA-N 0 0 469.519 4.582 50 5 JJBARN Cc1c(Br)c(C(F)F)nn1Cc1nc2c3sc4nc(C)cc(C)c4c3ncn2n1 ZINC000022714233 525523727 /nfs/dbraw/zinc/52/37/27/525523727.db2.gz XFEIKIJFJNCPKQ-UHFFFAOYSA-N 0 0 478.326 4.757 50 5 JJBARN COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000012312236 526196637 /nfs/dbraw/zinc/19/66/37/526196637.db2.gz JFJSZWZKUJYFCH-DEOSSOPVSA-N 0 0 475.501 4.740 50 5 JJBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000002622217 526221903 /nfs/dbraw/zinc/22/19/03/526221903.db2.gz YHPVGYUVSZJFIS-UHFFFAOYSA-N 0 0 478.936 4.771 50 5 JJBARN O=C(NC[C@@H]1C[C@H](c2ccccc2)N(c2ccccc2)O1)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008763318 526558362 /nfs/dbraw/zinc/55/83/62/526558362.db2.gz CSXIPRMXWPTRKN-RRPNLBNLSA-N 0 0 486.572 4.879 50 5 JJBARN O=C(c1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3)n2)CC1 ZINC000008838109 526677038 /nfs/dbraw/zinc/67/70/38/526677038.db2.gz VTUVOXFJXXNCIT-UHFFFAOYSA-N 0 0 473.920 4.821 50 5 JJBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccco1 ZINC000002639887 526916615 /nfs/dbraw/zinc/91/66/15/526916615.db2.gz CMPOSRKYMZFSTM-UHFFFAOYSA-N 0 0 480.420 4.831 50 5 JJBARN O=C1CCCC(=O)N1c1ccc(N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020740725 526966070 /nfs/dbraw/zinc/96/60/70/526966070.db2.gz GTNRTTBLUBYPTK-UHFFFAOYSA-N 0 0 499.567 4.791 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)OCc1ccccc1 ZINC000004558600 527003158 /nfs/dbraw/zinc/00/31/58/527003158.db2.gz PSGUPSZCSBVRHF-AWEZNQCLSA-N 0 0 477.757 4.504 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c(=O)n1C[C@H]1CCCO1 ZINC000002247148 527094464 /nfs/dbraw/zinc/09/44/64/527094464.db2.gz UEVWGCIVKLAWCY-OAHLLOKOSA-N 0 0 463.900 4.564 50 5 JJBARN O=C(Nc1cc(Br)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002837492 527101211 /nfs/dbraw/zinc/10/12/11/527101211.db2.gz TVPZOIVQAVXVLO-UHFFFAOYSA-N 0 0 485.250 4.770 50 5 JJBARN O=C1c2ccccc2N[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(I)cc1 ZINC000001174935 527134263 /nfs/dbraw/zinc/13/42/63/527134263.db2.gz GFJCJTRUNZPXSI-IBGZPJMESA-N 0 0 471.254 4.971 50 5 JJBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027521871 527155684 /nfs/dbraw/zinc/15/56/84/527155684.db2.gz GHDUYDXNRCEGOC-MOSHPQCFSA-N 0 0 484.281 4.906 50 5 JJBARN O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000027500846 527302978 /nfs/dbraw/zinc/30/29/78/527302978.db2.gz LZXMPPJUIFPBRT-UHFFFAOYSA-N 0 0 472.686 4.997 50 5 JJBARN Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Br ZINC000012427672 527315183 /nfs/dbraw/zinc/31/51/83/527315183.db2.gz DQQQXJJQNYMWLE-UHFFFAOYSA-N 0 0 473.371 4.969 50 5 JJBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CN(c3ccc4ccccc4c3)c3nc4ccccc4nc32)c1 ZINC000012524283 527392882 /nfs/dbraw/zinc/39/28/82/527392882.db2.gz RELUQOFVQCRUDB-UHFFFAOYSA-N 0 0 483.509 4.996 50 5 JJBARN O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000016384517 527460343 /nfs/dbraw/zinc/46/03/43/527460343.db2.gz FVJMKWNIANUPOG-UHFFFAOYSA-N 0 0 488.529 4.525 50 5 JJBARN CC[C@@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096277191 535557975 /nfs/dbraw/zinc/55/79/75/535557975.db2.gz BZKUQMVLDBAAFV-OAHLLOKOSA-N 0 0 458.902 4.547 50 5 JJBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000000658438 553737727 /nfs/dbraw/zinc/73/77/27/553737727.db2.gz YQBKRKNTGLNXLW-YQORSWRPSA-N 0 0 465.292 4.778 50 5 JJBARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C ZINC000000671002 553745340 /nfs/dbraw/zinc/74/53/40/553745340.db2.gz NVPIGYRLOQDRRD-UHFFFAOYSA-N 0 0 481.958 4.918 50 5 JJBARN CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000000677375 553750926 /nfs/dbraw/zinc/75/09/26/553750926.db2.gz PMRPLCWRMYBAKA-UHFFFAOYSA-N 0 0 464.518 4.868 50 5 JJBARN CCN(CC)C(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000000749538 553776920 /nfs/dbraw/zinc/77/69/20/553776920.db2.gz LDGFHVVMJCOZRA-UHFFFAOYSA-N 0 0 458.946 4.973 50 5 JJBARN O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000820404 553786074 /nfs/dbraw/zinc/78/60/74/553786074.db2.gz BRVSVBVLYXYFOL-IBGZPJMESA-N 0 0 484.295 4.748 50 5 JJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2cc(Cl)ccc2Cl)n1C ZINC000000832576 553790985 /nfs/dbraw/zinc/79/09/85/553790985.db2.gz PSUZHRCUFGGECI-UHFFFAOYSA-N 0 0 481.365 4.681 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)c([N+](=O)[O-])c3)o2)c(Br)c1 ZINC000000862446 553802998 /nfs/dbraw/zinc/80/29/98/553802998.db2.gz FJRCACRMQQAXLY-UHFFFAOYSA-N 0 0 492.355 4.700 50 5 JJBARN Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000000915377 553845433 /nfs/dbraw/zinc/84/54/33/553845433.db2.gz YSHLESLTHJOBQX-UHFFFAOYSA-N 0 0 475.530 4.794 50 5 JJBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940812 553876768 /nfs/dbraw/zinc/87/67/68/553876768.db2.gz ZFPKNGONRIBNFL-NRFANRHFSA-N 0 0 487.907 4.829 50 5 JJBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 ZINC000001173859 553924038 /nfs/dbraw/zinc/92/40/38/553924038.db2.gz JBEIWVUFRPYBOR-UHFFFAOYSA-N 0 0 461.499 4.582 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1[N+](=O)[O-] ZINC000002064383 554019448 /nfs/dbraw/zinc/01/94/48/554019448.db2.gz KGZNOBCQZUHFDI-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1[N+](=O)[O-] ZINC000002064404 554019461 /nfs/dbraw/zinc/01/94/61/554019461.db2.gz BXDLRUHKPUMZCP-UHFFFAOYSA-N 0 0 466.450 4.678 50 5 JJBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002093357 554037045 /nfs/dbraw/zinc/03/70/45/554037045.db2.gz RXJCBCVXFFUMIL-HSZRJFAPSA-N 0 0 475.497 4.955 50 5 biogenic JJBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)cc3oc(=O)c2c1 ZINC000002094169 554037861 /nfs/dbraw/zinc/03/78/61/554037861.db2.gz LSVNYLMOSDFCJN-DEOSSOPVSA-N 0 0 475.497 4.811 50 5 biogenic JJBARN CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002094626 554038745 /nfs/dbraw/zinc/03/87/45/554038745.db2.gz XHGOLVBCJCMCNG-BXKMTCNYSA-N 0 0 493.581 4.862 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002101392 554042664 /nfs/dbraw/zinc/04/26/64/554042664.db2.gz DZRHGTYFIKSNTC-UHFFFAOYSA-N 0 0 498.473 4.554 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002188959 554084661 /nfs/dbraw/zinc/08/46/61/554084661.db2.gz JXESQFAJFXPFCR-UHFFFAOYSA-N 0 0 453.476 4.646 50 5 JJBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000002225166 554102784 /nfs/dbraw/zinc/10/27/84/554102784.db2.gz IYMUKTDMLCYSDA-NRFANRHFSA-N 0 0 453.410 4.901 50 5 JJBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000002228789 554104279 /nfs/dbraw/zinc/10/42/79/554104279.db2.gz ZHUOLXUONKWVRO-NRFANRHFSA-N 0 0 453.410 4.901 50 5 JJBARN O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 ZINC000002319370 554146697 /nfs/dbraw/zinc/14/66/97/554146697.db2.gz JGFANVQDSLJLMG-UHFFFAOYSA-N 0 0 481.464 4.631 50 5 JJBARN Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000002324455 554148881 /nfs/dbraw/zinc/14/88/81/554148881.db2.gz UYSBKEVWWFHMKF-SFHVURJKSA-N 0 0 482.246 4.510 50 5 JJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2cc(C)cc(C)c2)c3=O)cc1OC ZINC000002374513 554172756 /nfs/dbraw/zinc/17/27/56/554172756.db2.gz XMRGWGIYVXNTMN-UHFFFAOYSA-N 0 0 477.524 4.907 50 5 JJBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002422755 554199311 /nfs/dbraw/zinc/19/93/11/554199311.db2.gz CGWZSACRXGCYBN-UHFFFAOYSA-N 0 0 467.451 4.729 50 5 JJBARN CCCCn1c(=O)c2c(=O)c3cc(Cl)ccc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002431402 554205285 /nfs/dbraw/zinc/20/52/85/554205285.db2.gz UAEBYMFSIZRBSR-UHFFFAOYSA-N 0 0 470.909 4.649 50 5 JJBARN CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccccc1)N(C)C ZINC000002626308 554249869 /nfs/dbraw/zinc/24/98/69/554249869.db2.gz CXHNVWCFKNDAOJ-QGZVFWFLSA-N 0 0 474.974 4.572 50 5 JJBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2c(c1)COCO2 ZINC000002664583 554277449 /nfs/dbraw/zinc/27/74/49/554277449.db2.gz NVEOAPSMGDOFQL-UHFFFAOYSA-N 0 0 450.476 4.653 50 5 JJBARN O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000002674966 554280255 /nfs/dbraw/zinc/28/02/55/554280255.db2.gz IKOGAJQKVRNTMC-JOCHJYFZSA-N 0 0 474.498 4.663 50 5 JJBARN O=C(N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002688203 554284283 /nfs/dbraw/zinc/28/42/83/554284283.db2.gz HJEWSBOXLHYCKG-AWEZNQCLSA-N 0 0 468.080 4.695 50 5 JJBARN CCCCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc([N+](=O)[O-])cc2)SCC3)cc1 ZINC000002720083 554305539 /nfs/dbraw/zinc/30/55/39/554305539.db2.gz PPYUSDVPBJCIQF-UHFFFAOYSA-N 0 0 496.614 4.862 50 5 JJBARN O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000002746882 554324690 /nfs/dbraw/zinc/32/46/90/554324690.db2.gz LWXIRZHGAXLTFI-LJQANCHMSA-N 0 0 457.273 4.813 50 5 JJBARN CC[C@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002849200 554377630 /nfs/dbraw/zinc/37/76/30/554377630.db2.gz JMOFJUWQLSXEDE-KRWDZBQOSA-N 0 0 471.564 4.527 50 5 JJBARN O=C(Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002849806 554377858 /nfs/dbraw/zinc/37/78/58/554377858.db2.gz ABFVHFXTKNBCNO-UHFFFAOYSA-N 0 0 465.893 4.568 50 5 JJBARN Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3O)oc2c(C)c1 ZINC000002880022 554401611 /nfs/dbraw/zinc/40/16/11/554401611.db2.gz YXNKHLNXQRRMOK-UHFFFAOYSA-N 0 0 462.487 4.852 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1[N+](=O)[O-] ZINC000002978447 554416015 /nfs/dbraw/zinc/41/60/15/554416015.db2.gz YHRDKYIPNPDPDZ-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000002982487 554418047 /nfs/dbraw/zinc/41/80/47/554418047.db2.gz MFFLMGYDTPYJBS-UHFFFAOYSA-N 0 0 492.513 4.861 50 5 JJBARN O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1 ZINC000006156804 554513092 /nfs/dbraw/zinc/51/30/92/554513092.db2.gz UWPWHCIPLOGXOH-UHFFFAOYSA-N 0 0 477.498 4.738 50 5 JJBARN O=C(Nc1ccc(Br)cc1F)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000008454224 554599582 /nfs/dbraw/zinc/59/95/82/554599582.db2.gz GMVJOQMZYPBOEX-UHFFFAOYSA-N 0 0 463.307 4.871 50 5 JJBARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000008497971 554600896 /nfs/dbraw/zinc/60/08/96/554600896.db2.gz ZOBDWJWOXOOQBT-ZQFKLAOWSA-N 0 0 474.900 4.741 50 5 JJBARN CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccccc2)cc1 ZINC000008743427 554646159 /nfs/dbraw/zinc/64/61/59/554646159.db2.gz WHBQBGUCHQZAIP-XYGWBWBKSA-N 0 0 473.529 4.717 50 5 JJBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765782 554666527 /nfs/dbraw/zinc/66/65/27/554666527.db2.gz MQAFUNNWEHHNNN-UHFFFAOYSA-N 0 0 478.482 4.888 50 5 JJBARN COc1ccc(CCn2c3ncn(Cc4ccccc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000008834547 554732567 /nfs/dbraw/zinc/73/25/67/554732567.db2.gz IWQMYUJISWZMMI-UHFFFAOYSA-N 0 0 461.525 4.594 50 5 JJBARN CCOCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000008836051 554735638 /nfs/dbraw/zinc/73/56/38/554735638.db2.gz ZAQSUYZITXHEPM-UHFFFAOYSA-N 0 0 475.980 4.985 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(C)cc2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000008871122 554766108 /nfs/dbraw/zinc/76/61/08/554766108.db2.gz BOOWGSUSYHOROF-UHFFFAOYSA-N 0 0 489.535 4.931 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c32)C1=O ZINC000008952072 554835582 /nfs/dbraw/zinc/83/55/82/554835582.db2.gz PEJQYTXOBPSDST-HSZRJFAPSA-N 0 0 465.465 4.594 50 5 JJBARN Cc1c2ccccc2oc1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008971284 554844014 /nfs/dbraw/zinc/84/40/14/554844014.db2.gz RGLQJYKIOZCLRU-UHFFFAOYSA-N 0 0 492.479 4.505 50 5 JJBARN COc1ccc2c(c1)oc1nc(-c3ccc(OC)c(OC)c3)n3c4ccccc4nc3c1c2=O ZINC000009002145 554859378 /nfs/dbraw/zinc/85/93/78/554859378.db2.gz OUNFLRQAQNWYAD-UHFFFAOYSA-N 0 0 453.454 4.835 50 5 JJBARN O=C(COC(=O)c1cc(=O)[nH]c2ccccc21)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000009041694 554869017 /nfs/dbraw/zinc/86/90/17/554869017.db2.gz FCBQSPGMHAYECL-UHFFFAOYSA-N 0 0 478.844 4.922 50 5 JJBARN Cc1nn(-c2ccccc2)c(N)c1C(c1c(C)nn(-c2ccccc2)c1N)c1cccc([N+](=O)[O-])c1 ZINC000009086775 554888980 /nfs/dbraw/zinc/88/89/80/554888980.db2.gz OBRPKAGGDOQVIP-UHFFFAOYSA-N 0 0 479.544 4.928 50 5 JJBARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128597 554925708 /nfs/dbraw/zinc/92/57/08/554925708.db2.gz FFVSKTBGKKXVKH-HSZRJFAPSA-N 0 0 461.470 4.508 50 5 JJBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009128789 554926173 /nfs/dbraw/zinc/92/61/73/554926173.db2.gz WEAJHBGFRHFSRH-HXUWFJFHSA-N 0 0 475.497 4.961 50 5 JJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009129408 554927603 /nfs/dbraw/zinc/92/76/03/554927603.db2.gz PBIWFUHSYZKSRR-IBGZPJMESA-N 0 0 461.470 4.571 50 5 JJBARN Cc1cc(C)n2c(Br)c(CSc3nc4cc([N+](=O)[O-])ccc4s3)nc2n1 ZINC000009144933 554936824 /nfs/dbraw/zinc/93/68/24/554936824.db2.gz PLOCOPDFPSINLL-UHFFFAOYSA-N 0 0 450.343 4.919 50 5 JJBARN Cn1ccnc1Sc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1[N+](=O)[O-] ZINC000009157127 554946811 /nfs/dbraw/zinc/94/68/11/554946811.db2.gz JDINAZIBAXVBDY-NRFANRHFSA-N 0 0 461.503 4.839 50 5 JJBARN CCCCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@@H]2CCC)C1=O ZINC000009242777 555017738 /nfs/dbraw/zinc/01/77/38/555017738.db2.gz HOFOZMHLVSZYLA-PXDATVDWSA-N 0 0 472.586 4.571 50 5 JJBARN O=[N+]([O-])c1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCCC3)n2)c1 ZINC000009246646 555022464 /nfs/dbraw/zinc/02/24/64/555022464.db2.gz DXQYADAQOFRPNJ-UHFFFAOYSA-N 0 0 480.369 4.776 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009282940 555053196 /nfs/dbraw/zinc/05/31/96/555053196.db2.gz OIVHHXBYLHDQLD-UHFFFAOYSA-N 0 0 465.409 4.667 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000009289008 555063129 /nfs/dbraw/zinc/06/31/29/555063129.db2.gz PDNBSQMPNIOSDX-GOTSBHOMSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000009289028 555063132 /nfs/dbraw/zinc/06/31/32/555063132.db2.gz SVFRHZYVFMVDOQ-RPWUZVMVSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccc(C)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289036 555063148 /nfs/dbraw/zinc/06/31/48/555063148.db2.gz YEYIJQJCSRTPRF-DNQXCXABSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009312795 555088828 /nfs/dbraw/zinc/08/88/28/555088828.db2.gz FPWJGVZMUJRDLG-NJDAHSKKSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009313248 555089128 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XWZYBXMNHWBEDQ-CQSZACIVSA-N 0 0 454.508 4.656 50 5 JJBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NC[C@H]1CCCO1 ZINC000009473226 555256110 /nfs/dbraw/zinc/25/61/10/555256110.db2.gz LHAIXFXULDGIBC-FOIQADDNSA-N 0 0 499.434 4.964 50 5 JJBARN COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009508121 555293877 /nfs/dbraw/zinc/29/38/77/555293877.db2.gz VVOJEGCSDCTITR-MRXNPFEDSA-N 0 0 490.541 4.653 50 5 JJBARN COc1cc(NC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c(C)cc1[N+](=O)[O-] ZINC000009509850 555298346 /nfs/dbraw/zinc/29/83/46/555298346.db2.gz XEBBLHNBUGJYLF-UHFFFAOYSA-N 0 0 459.553 4.855 50 5 JJBARN COc1ccc(CCN(C)C(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)cc1OC ZINC000009512549 555302747 /nfs/dbraw/zinc/30/27/47/555302747.db2.gz FSSINGKLUOEJNA-UHFFFAOYSA-N 0 0 473.576 4.843 50 5 JJBARN Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)[C@H]2c2cccs2)cc1 ZINC000009539146 555330649 /nfs/dbraw/zinc/33/06/49/555330649.db2.gz CUSANSFYXUBIDB-REWPJTCUSA-N 0 0 494.525 4.669 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CSCc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000009539684 555331470 /nfs/dbraw/zinc/33/14/70/555331470.db2.gz FPTKDEXKUHGTCF-UHFFFAOYSA-N 0 0 471.560 4.576 50 5 JJBARN COc1ccc(N(CCOc2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013148308 555348800 /nfs/dbraw/zinc/34/88/00/555348800.db2.gz UZYDWFDOINAIKE-UHFFFAOYSA-N 0 0 462.911 4.531 50 5 JJBARN COc1ccc(-c2csc3ncnc(OCc4cc([N+](=O)[O-])cc5c4OCOC5)c23)cc1OC ZINC000009562763 555364292 /nfs/dbraw/zinc/36/42/92/555364292.db2.gz NXUVSRILDLZPME-UHFFFAOYSA-N 0 0 481.486 4.729 50 5 JJBARN CC(C)Cn1c(=O)c2ccccc2nc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009579878 555384635 /nfs/dbraw/zinc/38/46/35/555384635.db2.gz DQAJYSMSNMIKMZ-CYBMUJFWSA-N 0 0 460.943 4.733 50 5 JJBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)nn(Cc2c(Cl)cccc2Cl)c1C ZINC000009673313 555396859 /nfs/dbraw/zinc/39/68/59/555396859.db2.gz DAEIEJCQTGQIER-UHFFFAOYSA-N 0 0 465.341 4.687 50 5 JJBARN C[C@H](Sc1nnc(CNc2cc(Cl)ccc2Cl)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013423954 555397561 /nfs/dbraw/zinc/39/75/61/555397561.db2.gz ZSFHWVRXVHYZEN-NSHDSACASA-N 0 0 481.365 4.762 50 5 JJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C ZINC000009699030 555426073 /nfs/dbraw/zinc/42/60/73/555426073.db2.gz JUQLORGLRQEKGR-IBGZPJMESA-N 0 0 457.531 4.765 50 5 JJBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009714933 555445623 /nfs/dbraw/zinc/44/56/23/555445623.db2.gz RXJYKLGNGYAEJX-UHFFFAOYSA-N 0 0 498.517 4.911 50 5 JJBARN O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009613104 555447857 /nfs/dbraw/zinc/44/78/57/555447857.db2.gz MKQJGHMCIUSPRS-UHFFFAOYSA-N 0 0 476.514 4.517 50 5 JJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000009721099 555453125 /nfs/dbraw/zinc/45/31/25/555453125.db2.gz LCHMSUQUIJJASL-UHFFFAOYSA-N 0 0 496.305 4.547 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013513518 555484630 /nfs/dbraw/zinc/48/46/30/555484630.db2.gz CJNZCBZZPHBHJA-DSNGMDLFSA-N 0 0 481.464 4.906 50 5 JJBARN O=C(Oc1ccc2c(c1)oc(=O)c1ccccc21)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000013556593 555494090 /nfs/dbraw/zinc/49/40/90/555494090.db2.gz NVBIFJWLFJMGOY-UHFFFAOYSA-N 0 0 457.482 4.900 50 5 JJBARN Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN5CCOCC5)nn4c(=O)c23)cc1 ZINC000019910722 555537494 /nfs/dbraw/zinc/53/74/94/555537494.db2.gz XLWKLZJJUBLVLS-UHFFFAOYSA-N 0 0 485.613 4.567 50 5 JJBARN Cc1ccc2oc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nc2c1 ZINC000009906322 555563283 /nfs/dbraw/zinc/56/32/83/555563283.db2.gz AZNQKAFHCDFTIP-UHFFFAOYSA-N 0 0 458.474 4.800 50 5 JJBARN CC(C)CNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] ZINC000009971746 555570233 /nfs/dbraw/zinc/57/02/33/555570233.db2.gz RBFOLROVIQFXMU-UHFFFAOYSA-N 0 0 454.615 4.918 50 5 JJBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cccc(Cl)c1N1CCOCC1 ZINC000009972143 555571341 /nfs/dbraw/zinc/57/13/41/555571341.db2.gz KWMZRSGDVFJSDP-PKNBQFBNSA-N 0 0 453.882 4.997 50 5 JJBARN O=C(Nc1ccc2ccccc2c1)c1ccc(N2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c1 ZINC000010037738 555604074 /nfs/dbraw/zinc/60/40/74/555604074.db2.gz FQPKQEKHQNRPJV-UHFFFAOYSA-N 0 0 456.502 4.916 50 5 JJBARN CCCOC(=O)c1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1N1CCOCC1 ZINC000010059866 555611143 /nfs/dbraw/zinc/61/11/43/555611143.db2.gz QIOJNDGSJIMNIK-UHFFFAOYSA-N 0 0 479.489 4.511 50 5 JJBARN COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000010060437 555613152 /nfs/dbraw/zinc/61/31/52/555613152.db2.gz HDMPPHRSASDTPY-GOTSBHOMSA-N 0 0 469.501 4.885 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013787918 555619772 /nfs/dbraw/zinc/61/97/72/555619772.db2.gz JQULETKQGCNLTD-QHAWAJNXSA-N 0 0 499.401 4.545 50 5 JJBARN COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000010187669 555643842 /nfs/dbraw/zinc/64/38/42/555643842.db2.gz MHCSFVQLTUVBKL-FMIVXFBMSA-N 0 0 476.514 4.863 50 5 JJBARN CCCCNC(=O)c1cc(-c2cc(OC)ccc2OC)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020135887 555660301 /nfs/dbraw/zinc/66/03/01/555660301.db2.gz PHMYKISCRXVIII-UHFFFAOYSA-N 0 0 475.505 4.747 50 5 JJBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020153360 555672450 /nfs/dbraw/zinc/67/24/50/555672450.db2.gz OJJIVTQMHCAHCN-UHFFFAOYSA-N 0 0 497.916 4.794 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(Cl)c3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020181710 555689232 /nfs/dbraw/zinc/68/92/32/555689232.db2.gz VBBIYCGDYYBVAZ-LJQANCHMSA-N 0 0 485.953 4.984 50 5 JJBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000020228494 555719003 /nfs/dbraw/zinc/71/90/03/555719003.db2.gz ULODQCWPGGMRBE-UHFFFAOYSA-N 0 0 477.586 4.948 50 5 JJBARN O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000011617260 555792582 /nfs/dbraw/zinc/79/25/82/555792582.db2.gz KMTNTBOUYQBRPN-UHFFFAOYSA-N 0 0 486.509 4.886 50 5 JJBARN Cc1cc(NC(=O)c2ccccc2I)nc2c3ccccc3oc(=O)c12 ZINC000011726695 555807576 /nfs/dbraw/zinc/80/75/76/555807576.db2.gz NGVNJUWOYJGUID-UHFFFAOYSA-N 0 0 456.239 4.507 50 5 JJBARN CCOc1ccc([C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc1OC ZINC000020561362 555812168 /nfs/dbraw/zinc/81/21/68/555812168.db2.gz ZSSDFJRINLJNKG-JOCHJYFZSA-N 0 0 475.501 4.728 50 5 JJBARN CCOc1ccc(-c2nc(NC(=O)CC)c3c(=O)oc4ccc(Br)cc4c3n2)cc1 ZINC000020572741 555824623 /nfs/dbraw/zinc/82/46/23/555824623.db2.gz CIBFXIJCGRWBIL-UHFFFAOYSA-N 0 0 468.307 4.913 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc43)C2)cc1 ZINC000011866755 555842440 /nfs/dbraw/zinc/84/24/40/555842440.db2.gz JQGJKFNYCYEWPK-OALUTQOASA-N 0 0 491.565 4.697 50 5 JJBARN O=[N+]([O-])c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c21 ZINC000015205242 555884156 /nfs/dbraw/zinc/88/41/56/555884156.db2.gz WGUHVGGKFVQUEO-UHFFFAOYSA-N 0 0 454.533 4.953 50 5 JJBARN CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)O[C@H](C)C2 ZINC000015583717 555916924 /nfs/dbraw/zinc/91/69/24/555916924.db2.gz GEOQSZXCDLELSS-NEPJUHHUSA-N 0 0 453.417 4.775 50 5 JJBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1Cl ZINC000012376483 555964092 /nfs/dbraw/zinc/96/40/92/555964092.db2.gz FDPDMTUSJBNTSO-UHFFFAOYSA-N 0 0 480.329 4.632 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)c1n[nH]c2ccccc21)c1ccccc1 ZINC000012532389 556002611 /nfs/dbraw/zinc/00/26/11/556002611.db2.gz MEJPXJGKWDIGPJ-HXUWFJFHSA-N 0 0 495.289 4.770 50 5 JJBARN COc1ccc(-c2noc(-c3ccc(N4CCN(Cc5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000015833798 556018682 /nfs/dbraw/zinc/01/86/82/556018682.db2.gz DJFZGSCCKLSAMN-UHFFFAOYSA-N 0 0 471.517 4.643 50 5 JJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(I)ccc1Cl ZINC000015856738 556024648 /nfs/dbraw/zinc/02/46/48/556024648.db2.gz RDIXSNJARHZSAG-UHFFFAOYSA-N 0 0 496.113 4.633 50 5 JJBARN O=[N+]([O-])c1ccc2c(c1)nc(SC[C@@H]1CN(Cc3ccccc3)CCO1)n2-c1ccccc1 ZINC000012551151 556032659 /nfs/dbraw/zinc/03/26/59/556032659.db2.gz IOZJSUCWVIRANF-QFIPXVFZSA-N 0 0 460.559 4.927 50 5 JJBARN O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012563659 556058877 /nfs/dbraw/zinc/05/88/77/556058877.db2.gz ZAKUZSYNOHSFMZ-UHFFFAOYSA-N 0 0 475.332 4.838 50 5 JJBARN O=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000015981314 556099865 /nfs/dbraw/zinc/09/98/65/556099865.db2.gz GYZUPSJULNYFTI-UHFFFAOYSA-N 0 0 499.751 4.880 50 5 JJBARN Cc1sc2nc3c4ccccc4c(NC[C@H](c4cccs4)N4CCOCC4)nn3c(=O)c2c1C ZINC000023983733 556111832 /nfs/dbraw/zinc/11/18/32/556111832.db2.gz LRJSHVKZKZHJTL-LJQANCHMSA-N 0 0 491.642 4.621 50 5 JJBARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000012860414 556119376 /nfs/dbraw/zinc/11/93/76/556119376.db2.gz HEHDDOKXGITOSS-UHFFFAOYSA-N 0 0 454.914 4.902 50 5 JJBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016037904 556120237 /nfs/dbraw/zinc/12/02/37/556120237.db2.gz PIHWZSSHCMEQBB-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000016042758 556122113 /nfs/dbraw/zinc/12/21/13/556122113.db2.gz SFCZJYKEFXBMQA-GOSISDBHSA-N 0 0 457.548 4.806 50 5 JJBARN CCCc1ccc(-c2csc(NC(=O)c3cc(OC)c(OCCOC)cc3[N+](=O)[O-])n2)cc1 ZINC000025055170 556175911 /nfs/dbraw/zinc/17/59/11/556175911.db2.gz BCLYPTMKALHIMK-UHFFFAOYSA-N 0 0 471.535 4.957 50 5 JJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1 ZINC000025386840 556211243 /nfs/dbraw/zinc/21/12/43/556211243.db2.gz CICSWHAYYVXSFQ-HXUWFJFHSA-N 0 0 454.822 4.514 50 5 JJBARN Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)ccc2n1-c1ccccc1 ZINC000025393759 556212774 /nfs/dbraw/zinc/21/27/74/556212774.db2.gz BDUCDLDBXBNLKJ-UHFFFAOYSA-N 0 0 464.865 4.691 50 5 JJBARN O=[N+]([O-])c1ccc(N=P(N2CCOCC2)(N2CCOCC2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000025501447 556218341 /nfs/dbraw/zinc/21/83/41/556218341.db2.gz OEMXIRTXNWUHOI-UHFFFAOYSA-N 0 0 474.542 4.891 50 5 JJBARN Nc1ccc(C(=O)OCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)cc1[N+](=O)[O-] ZINC000013040843 556245032 /nfs/dbraw/zinc/24/50/32/556245032.db2.gz DNFHNHJFRUDIGU-QFIPXVFZSA-N 0 0 485.290 4.904 50 5 JJBARN O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026297077 556251814 /nfs/dbraw/zinc/25/18/14/556251814.db2.gz PDTDJKOBPLLHHF-JSGCOSHPSA-N 0 0 468.398 4.566 50 5 JJBARN CC[C@H](C)c1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013058872 556254602 /nfs/dbraw/zinc/25/46/02/556254602.db2.gz IKJHKZDJCAWZEF-IBGZPJMESA-N 0 0 473.595 4.706 50 5 JJBARN O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])cc1Cl ZINC000013062434 556257497 /nfs/dbraw/zinc/25/74/97/556257497.db2.gz SRNJJJVLAUXGAB-UHFFFAOYSA-N 0 0 478.848 4.908 50 5 JJBARN Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)c1 ZINC000013076044 556277835 /nfs/dbraw/zinc/27/78/35/556277835.db2.gz AHWNZWYRHDDWCF-UHFFFAOYSA-N 0 0 466.548 4.867 50 5 JJBARN O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 ZINC000013080863 556278468 /nfs/dbraw/zinc/27/84/68/556278468.db2.gz KIDNGLWKYGSARW-UHFFFAOYSA-N 0 0 482.587 4.591 50 5 JJBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)OCc1ccccc1 ZINC000027467340 556278972 /nfs/dbraw/zinc/27/89/72/556278972.db2.gz VSFQHELSQIDGPY-AWEZNQCLSA-N 0 0 477.757 4.504 50 5 JJBARN O=C(Nc1cccc(F)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521651 556284773 /nfs/dbraw/zinc/28/47/73/556284773.db2.gz KEZNNAUTCPZIJM-UDWIEESQSA-N 0 0 484.281 4.906 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522043 556285304 /nfs/dbraw/zinc/28/53/04/556285304.db2.gz APACZBIBPHFKFA-YBEGLDIGSA-N 0 0 472.866 4.628 50 5 JJBARN O=C(Nc1ccc(F)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521986 556285337 /nfs/dbraw/zinc/28/53/37/556285337.db2.gz OLTVCPZKEQOWOI-JAIQZWGSSA-N 0 0 457.820 4.936 50 5 JJBARN COc1ccc(Cl)cc1C(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(C)=O)c1 ZINC000027522119 556285708 /nfs/dbraw/zinc/28/57/08/556285708.db2.gz AJYMUCOKUJOOSM-UUYOSTAYSA-N 0 0 493.903 4.869 50 5 JJBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1 ZINC000027522128 556285813 /nfs/dbraw/zinc/28/58/13/556285813.db2.gz NEWQRMMKSJHGJH-BKUYFWCQSA-N 0 0 465.893 4.975 50 5 JJBARN CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000027528347 556290320 /nfs/dbraw/zinc/29/03/20/556290320.db2.gz PEASBTFRSZIZMP-SFHVURJKSA-N 0 0 499.457 4.506 50 5 JJBARN COc1ccc(-c2nc3ccccc3c(=O)n2NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000027532280 556292759 /nfs/dbraw/zinc/29/27/59/556292759.db2.gz KXPJQVPGUDIDRH-UHFFFAOYSA-N 0 0 468.469 4.984 50 5 JJBARN CCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C2=O ZINC000027570940 556298145 /nfs/dbraw/zinc/29/81/45/556298145.db2.gz CMZXTSLXNRZSGU-OAQYLSRUSA-N 0 0 451.504 4.908 50 5 JJBARN Cc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C ZINC000013114770 556320878 /nfs/dbraw/zinc/32/08/78/556320878.db2.gz PQGQGZIGSFZWMQ-UHFFFAOYSA-N 0 0 466.548 4.553 50 5 JJBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC ZINC000019358212 556344875 /nfs/dbraw/zinc/34/48/75/556344875.db2.gz DBGARNXJEBCORF-MRXNPFEDSA-N 0 0 463.490 4.745 50 5 JJBARN O=C(CCCOc1ccc(Cl)cc1Cl)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013130724 556356162 /nfs/dbraw/zinc/35/61/62/556356162.db2.gz ZWRLCPVTVIMKIZ-UHFFFAOYSA-N 0 0 452.250 4.854 50 5 JJBARN CCOC(=O)c1c2ccc3ccccc3n2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000019800736 556378241 /nfs/dbraw/zinc/37/82/41/556378241.db2.gz LNBLCOQXHPTKNK-UHFFFAOYSA-N 0 0 460.442 4.585 50 5 JJBARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000032629545 556454951 /nfs/dbraw/zinc/45/49/51/556454951.db2.gz YDFKFBMZJINEGG-KNTRCKAVSA-N 0 0 452.470 4.591 50 5 JJBARN C[C@H]1CC(=O)c2c1c(Cl)ccc2Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000032825068 556505105 /nfs/dbraw/zinc/50/51/05/556505105.db2.gz IKCZGQAKHKMWJZ-ZDUSSCGKSA-N 0 0 464.927 4.905 50 5 JJBARN COc1cc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c([N+](=O)[O-])cc1OC(F)F ZINC000032859863 556514310 /nfs/dbraw/zinc/51/43/10/556514310.db2.gz HRVFZIJJOCLICC-UHFFFAOYSA-N 0 0 464.421 4.519 50 5 JJBARN CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000032876748 556519692 /nfs/dbraw/zinc/51/96/92/556519692.db2.gz IPLGTHREXKFUBT-UHFFFAOYSA-N 0 0 460.515 4.587 50 5 JJBARN O=C1c2cccc3c2c(cc([N+](=O)[O-])c3N2CCOCC2)C(=O)N1c1cccc2ccccc21 ZINC000008682328 562951440 /nfs/dbraw/zinc/95/14/40/562951440.db2.gz UGPPGDBNEYXTLQ-UHFFFAOYSA-N 0 0 453.454 4.538 50 5 JJBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000008691939 562954210 /nfs/dbraw/zinc/95/42/10/562954210.db2.gz JSSGXDIRXUDNIO-XMMPIXPASA-N 0 0 455.474 4.619 50 5 JJBARN COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)c1 ZINC000008450840 569590949 /nfs/dbraw/zinc/59/09/49/569590949.db2.gz BPWXWKIETWLTEW-UHFFFAOYSA-N 0 0 498.539 4.790 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc54)nc3c2)cc1[N+](=O)[O-] ZINC000008721642 569598529 /nfs/dbraw/zinc/59/85/29/569598529.db2.gz RJGAZGBOKAMKKA-UHFFFAOYSA-N 0 0 498.524 4.617 50 5 JJBARN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc2)N3)C1 ZINC000008722380 569598945 /nfs/dbraw/zinc/59/89/45/569598945.db2.gz OZZKAMJGKRDEEH-YEJXKQKISA-N 0 0 463.515 4.854 50 5 JJBARN CCCCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(N[C@@H](C)c3ccccn3)c([N+](=O)[O-])c2)C1 ZINC000060276873 569608674 /nfs/dbraw/zinc/60/86/74/569608674.db2.gz LBOPRVFEYOMGKB-FPOVZHCZSA-N 0 0 481.597 4.712 50 5 JJBARN CC(C)CCSc1ccc(C(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] ZINC000060319382 569608725 /nfs/dbraw/zinc/60/87/25/569608725.db2.gz ODLZLXURINTPSP-UHFFFAOYSA-N 0 0 470.595 4.687 50 5 JJBARN COCCNc1ccc(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1 ZINC000062587352 569611947 /nfs/dbraw/zinc/61/19/47/569611947.db2.gz KNGRZZNAEJBENP-UHFFFAOYSA-N 0 0 484.578 4.683 50 5 JJBARN Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675678 569641277 /nfs/dbraw/zinc/64/12/77/569641277.db2.gz MESVCJUVUBHSMB-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1ccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034678790 569642665 /nfs/dbraw/zinc/64/26/65/569642665.db2.gz PYZRCQSUXREDAD-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1ccc(C(=O)N2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1[N+](=O)[O-] ZINC000034759866 569657602 /nfs/dbraw/zinc/65/76/02/569657602.db2.gz ZYXHHFLHWZBLSA-UHFFFAOYSA-N 0 0 491.523 4.813 50 5 JJBARN CN(C)c1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)C3CCCCC3)n2)cc1 ZINC000035538028 569702290 /nfs/dbraw/zinc/70/22/90/569702290.db2.gz WJRVDDYXCCTXAW-UHFFFAOYSA-N 0 0 463.538 4.728 50 5 JJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 ZINC000084372360 569709124 /nfs/dbraw/zinc/70/91/24/569709124.db2.gz YZHWPYUPXXEOCU-IBGZPJMESA-N 0 0 459.836 4.565 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1c2cccc1C(F)(F)F ZINC000035808543 569712132 /nfs/dbraw/zinc/71/21/32/569712132.db2.gz LANUYUGYIILBSZ-NFHUAXAMSA-N 0 0 485.418 4.582 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035851910 569716829 /nfs/dbraw/zinc/71/68/29/569716829.db2.gz IQEGCBKLGKPGQO-LNEBKTTKSA-N 0 0 489.528 4.553 50 5 JJBARN CC(C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CC[C@@H](C)C3 ZINC000035865759 569717225 /nfs/dbraw/zinc/71/72/25/569717225.db2.gz BGHLPXQCNNEDSZ-MRXNPFEDSA-N 0 0 479.606 4.810 50 5 JJBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@H](c2c[nH]c3c2cccc3CC)c2cccc([N+](=O)[O-])c2)C1 ZINC000035908177 569723876 /nfs/dbraw/zinc/72/38/76/569723876.db2.gz ZDDZCVBYBKTJNL-REWPJTCUSA-N 0 0 477.561 4.962 50 5 JJBARN COc1cc2c(=O)n(-c3ccccc3F)c(SCc3ccc([N+](=O)[O-])cc3)nc2c(OC)c1OC ZINC000035924801 569728286 /nfs/dbraw/zinc/72/82/86/569728286.db2.gz XQKSSFSUEQJBBM-UHFFFAOYSA-N 0 0 497.504 4.751 50 5 JJBARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)n1 ZINC000096278482 569740046 /nfs/dbraw/zinc/74/00/46/569740046.db2.gz WXIQURNBTXAIPT-UHFFFAOYSA-N 0 0 491.479 4.786 50 5 JJBARN CN(C)c1ccc(-c2noc(CCN(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000036000563 569745665 /nfs/dbraw/zinc/74/56/65/569745665.db2.gz ZMYQXILPOMMTRF-UHFFFAOYSA-N 0 0 471.517 4.596 50 5 JJBARN COc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247435 569757783 /nfs/dbraw/zinc/75/77/83/569757783.db2.gz KEDQGLXAMDVFKZ-UHFFFAOYSA-N 0 0 462.911 4.661 50 5 JJBARN CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000036311736 569759556 /nfs/dbraw/zinc/75/95/56/569759556.db2.gz YIYKPZWOLHBJMU-VWLOTQADSA-N 0 0 478.593 4.674 50 5 JJBARN COc1cc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])ccc1O ZINC000100563604 569764804 /nfs/dbraw/zinc/76/48/04/569764804.db2.gz WQNOYVNHZKOGBJ-UHFFFAOYSA-N 0 0 480.345 4.603 50 5 JJBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101010553 569779116 /nfs/dbraw/zinc/77/91/16/569779116.db2.gz SEJDPDFQLOQJJW-OAQYLSRUSA-N 0 0 456.437 4.634 50 5 JJBARN O=C(c1ccc(Br)cc1)[C@@H]1C(=O)N(c2ccccc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101064387 569780944 /nfs/dbraw/zinc/78/09/44/569780944.db2.gz BKAHTEOQRMKSPK-UXHICEINSA-N 0 0 494.301 4.654 50 5 JJBARN O=[N+]([O-])c1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000037280058 569782492 /nfs/dbraw/zinc/78/24/92/569782492.db2.gz JEGMLPOOMPUQHY-UHFFFAOYSA-N 0 0 487.528 4.733 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102710840 569816979 /nfs/dbraw/zinc/81/69/79/569816979.db2.gz PAKCWQZRQFKPKC-CCDWMCETSA-N 0 0 487.512 4.825 50 5 JJBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102749409 569820615 /nfs/dbraw/zinc/82/06/15/569820615.db2.gz LEKXDOSANIIQPZ-QFIPXVFZSA-N 0 0 496.520 4.901 50 5 JJBARN CCCCOc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000103140250 569833260 /nfs/dbraw/zinc/83/32/60/569833260.db2.gz YQAIIBRNBTWWED-ILBGXUMGSA-N 0 0 484.512 4.556 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1 ZINC000103537607 569835971 /nfs/dbraw/zinc/83/59/71/569835971.db2.gz LORZOHOGGFVLCX-ZCYQVOJMSA-N 0 0 462.465 4.531 50 5 JJBARN O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000103863490 569838435 /nfs/dbraw/zinc/83/84/35/569838435.db2.gz XZMMGBBZOHTYNH-ZDLGFXPLSA-N 0 0 476.357 4.548 50 5 JJBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000103910947 569838950 /nfs/dbraw/zinc/83/89/50/569838950.db2.gz PDDDBCWLXUFQFZ-HUUCEWRRSA-N 0 0 493.536 4.933 50 5 JJBARN Cc1ccc(-c2cnnn2-c2ccc(C(=O)COC(=O)C=Cc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000048279947 569845523 /nfs/dbraw/zinc/84/55/23/569845523.db2.gz KTJZCRVUSCBCFD-RIYZIHGNSA-N 0 0 468.469 4.590 50 5 JJBARN O=C(/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc2ccccc2[nH]1)N1CCOCC1 ZINC000050715512 569850504 /nfs/dbraw/zinc/85/05/04/569850504.db2.gz ZDVUDRIMUAHQFU-JXAWBTAJSA-N 0 0 478.892 4.784 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000106021425 569853633 /nfs/dbraw/zinc/85/36/33/569853633.db2.gz QPGZIVYPMJDZHQ-INADMSBESA-N 0 0 485.565 4.722 50 5 JJBARN CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc21 ZINC000110570499 569860856 /nfs/dbraw/zinc/86/08/56/569860856.db2.gz QMXZUXLIPDESRW-DCLXLUIPSA-N 0 0 481.596 4.978 50 5 JJBARN CC1(C)CC(=O)[C@]23O[C@@]2(C1)C[C@@]1(C)CC(C)(C)C[C@]3(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000224919036 569963389 /nfs/dbraw/zinc/96/33/89/569963389.db2.gz SBUQBCVVCLTAGI-OJJQZRKESA-N 0 0 486.521 4.916 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12)c1ccccc1 ZINC000229848095 570041455 /nfs/dbraw/zinc/04/14/55/570041455.db2.gz IFNNTLRWUOBOLE-XGAJZPNHSA-N 0 0 499.910 4.521 50 5 JJBARN COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000245238369 570057527 /nfs/dbraw/zinc/05/75/27/570057527.db2.gz MAELGRJYCNVOHT-CPJSRVTESA-N 0 0 461.474 4.863 50 5 JJBARN O=C(C1=C2C(O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247295411 570067647 /nfs/dbraw/zinc/06/76/47/570067647.db2.gz CLPBGOJNBGQOBQ-LWSSLDFYSA-N 0 0 499.910 4.647 50 5 JJBARN Cc1cc2nc3sc(=Cc4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)c(=O)n3c2cc1C ZINC000252669858 570091859 /nfs/dbraw/zinc/09/18/59/570091859.db2.gz IVRFEZCMLHYHSO-UHFFFAOYSA-N 0 0 451.891 4.895 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)c2ccccc2)cc1 ZINC000000634551 193865712 /nfs/dbraw/zinc/86/57/12/193865712.db2.gz URCOFOLSAFPXDT-SANMLTNESA-N 0 0 499.544 4.880 50 5 JJBARN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000000976242 193995067 /nfs/dbraw/zinc/99/50/67/193995067.db2.gz IYBTWQFFPMFVBV-UHFFFAOYSA-N 0 0 475.530 4.972 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000000976238 193995125 /nfs/dbraw/zinc/99/51/25/193995125.db2.gz VMXWMXDCWYRQKH-UHFFFAOYSA-N 0 0 452.323 4.911 50 5 JJBARN Cc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)o2)c([N+](=O)[O-])c1 ZINC000001012102 194003189 /nfs/dbraw/zinc/00/31/89/194003189.db2.gz KIFPZKKIIYPMJH-UHFFFAOYSA-N 0 0 450.426 4.711 50 5 JJBARN COc1cc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000001053261 194010676 /nfs/dbraw/zinc/01/06/76/194010676.db2.gz AWUVLJCDYKHEAY-UHFFFAOYSA-N 0 0 457.386 4.841 50 5 JJBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000001064395 194013297 /nfs/dbraw/zinc/01/32/97/194013297.db2.gz JUCJMTQIXFYIAF-HSZRJFAPSA-N 0 0 471.296 4.909 50 5 JJBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000001066498 194014514 /nfs/dbraw/zinc/01/45/14/194014514.db2.gz FZBXHRHRYRUOEQ-QHCPKHFHSA-N 0 0 471.296 4.909 50 5 JJBARN CN(C(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccccc1 ZINC000001108321 194026151 /nfs/dbraw/zinc/02/61/51/194026151.db2.gz JRZSNQRPLNPBKM-UHFFFAOYSA-N 0 0 459.531 4.521 50 5 JJBARN CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O ZINC000001119027 194032299 /nfs/dbraw/zinc/03/22/99/194032299.db2.gz PDIHDIOEMZPIHN-UHFFFAOYSA-N 0 0 475.881 4.746 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 ZINC000001165606 194057320 /nfs/dbraw/zinc/05/73/20/194057320.db2.gz LJRSIHJVLQJPMD-WOJGMQOQSA-N 0 0 453.838 4.610 50 5 JJBARN CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 ZINC000001151246 194050764 /nfs/dbraw/zinc/05/07/64/194050764.db2.gz SRSCTHCIRDFJFB-XMSQKQJNSA-N 0 0 474.307 4.830 50 5 JJBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000001196793 194067615 /nfs/dbraw/zinc/06/76/15/194067615.db2.gz FJYRUGMFVWVLBM-UHFFFAOYSA-N 0 0 490.335 4.719 50 5 JJBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Br)c([N+](=O)[O-])c1 ZINC000001176816 194062026 /nfs/dbraw/zinc/06/20/26/194062026.db2.gz IBGJAKLKEFSYNY-QGZVFWFLSA-N 0 0 479.718 4.586 50 5 JJBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1Cl ZINC000001186456 194064773 /nfs/dbraw/zinc/06/47/73/194064773.db2.gz WDIQNLYYBRUJNS-KRWDZBQOSA-N 0 0 479.718 4.586 50 5 JJBARN O=C(NCc1ccco1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000001188496 194065174 /nfs/dbraw/zinc/06/51/74/194065174.db2.gz FFJANIFBALLQRO-PXLXIMEGSA-N 0 0 457.442 4.535 50 5 JJBARN O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232095 194076779 /nfs/dbraw/zinc/07/67/79/194076779.db2.gz FHGDGRYMSPZHDA-AWEZNQCLSA-N 0 0 482.176 4.661 50 5 JJBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc21 ZINC000001210092 194071228 /nfs/dbraw/zinc/07/12/28/194071228.db2.gz KYEWKKAGAFTXRE-UHFFFAOYSA-N 0 0 478.482 4.888 50 5 JJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)n2c3ccccc3nc2N1 ZINC000001428255 194119582 /nfs/dbraw/zinc/11/95/82/194119582.db2.gz YQTRPDHGOWUUNN-QHCPKHFHSA-N 0 0 469.457 4.601 50 5 JJBARN O=[N+]([O-])c1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn32)cc1 ZINC000001382292 194113378 /nfs/dbraw/zinc/11/33/78/194113378.db2.gz MOSGAKOZLCFXSX-UHFFFAOYSA-N 0 0 452.805 4.918 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000001509586 194126487 /nfs/dbraw/zinc/12/64/87/194126487.db2.gz HYFKUZSUVAIHNZ-NRFANRHFSA-N 0 0 466.291 4.541 50 5 JJBARN O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc([N+](=O)[O-])cc1 ZINC000001510689 194126756 /nfs/dbraw/zinc/12/67/56/194126756.db2.gz JAIXSJABYKYSRI-UHFFFAOYSA-N 0 0 451.245 4.575 50 5 JJBARN CC1=C(C(=O)OC(C)C)C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)OC(C)C)=C(C)N1 ZINC000001449269 194123180 /nfs/dbraw/zinc/12/31/80/194123180.db2.gz JFMAJLPKTWNAFC-UHFFFAOYSA-N 0 0 468.506 4.993 50 5 JJBARN Cc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n(-c2ccccc2)n1C ZINC000001453678 194123656 /nfs/dbraw/zinc/12/36/56/194123656.db2.gz YPKRTPWUTACACH-UHFFFAOYSA-N 0 0 452.854 4.558 50 5 JJBARN Cc1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000001860175 194150794 /nfs/dbraw/zinc/15/07/94/194150794.db2.gz PCBRXQSTUGLZSN-UHFFFAOYSA-N 0 0 462.458 4.840 50 5 JJBARN CCN(CC)C(=S)Sc1nc(Nc2ccc(OC)cc2)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000001830055 194147969 /nfs/dbraw/zinc/14/79/69/194147969.db2.gz VJLBYWCGFXCFJV-UHFFFAOYSA-N 0 0 485.595 4.994 50 5 JJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCOC(C)C)C3=O ZINC000001876009 194151652 /nfs/dbraw/zinc/15/16/52/194151652.db2.gz FSFMYTAJHNFBEX-JOCHJYFZSA-N 0 0 450.491 4.678 50 5 JJBARN CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001884573 194152298 /nfs/dbraw/zinc/15/22/98/194152298.db2.gz LOESIGZUODTJDJ-FQEVSTJZSA-N 0 0 456.882 4.715 50 5 JJBARN O=C1CN(C2CCCCCCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001900464 194153997 /nfs/dbraw/zinc/15/39/97/194153997.db2.gz TVIAZTZYEVPNEV-SQHAQQRYSA-N 0 0 486.572 4.874 50 5 JJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001927978 194155932 /nfs/dbraw/zinc/15/59/32/194155932.db2.gz GVOROFQOMVDXIF-UHFFFAOYSA-N 0 0 456.476 4.526 50 5 JJBARN CCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 ZINC000002977665 194191697 /nfs/dbraw/zinc/19/16/97/194191697.db2.gz UYUSIYOJXOVTKG-QGZVFWFLSA-N 0 0 490.339 4.833 50 5 JJBARN CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003006382 194201181 /nfs/dbraw/zinc/20/11/81/194201181.db2.gz MHEYSPRIMTYPDT-DEOSSOPVSA-N 0 0 492.528 4.829 50 5 JJBARN CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003006381 194201218 /nfs/dbraw/zinc/20/12/18/194201218.db2.gz MHEYSPRIMTYPDT-XMMPIXPASA-N 0 0 492.528 4.829 50 5 JJBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003003292 194199832 /nfs/dbraw/zinc/19/98/32/194199832.db2.gz IPGGCLIQQLHICC-UHFFFAOYSA-N 0 0 457.486 4.626 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C1CCCCC1)CC2 ZINC000003005737 194200607 /nfs/dbraw/zinc/20/06/07/194200607.db2.gz VZAJOUAHFWOVDD-JOCHJYFZSA-N 0 0 454.523 4.697 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006307 194200843 /nfs/dbraw/zinc/20/08/43/194200843.db2.gz NTFHOMHYOIAFSP-JOCHJYFZSA-N 0 0 466.465 4.570 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(C)c1)CC2 ZINC000003006429 194201101 /nfs/dbraw/zinc/20/11/01/194201101.db2.gz RUIOJVKIGDZJIE-HSZRJFAPSA-N 0 0 462.502 4.739 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1c(F)cccc1F)CC2 ZINC000003006387 194201127 /nfs/dbraw/zinc/20/11/27/194201127.db2.gz YSTVSENHAPMIJD-OAQYLSRUSA-N 0 0 484.455 4.709 50 5 JJBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N2CCCCC2)cc1 ZINC000003066817 194223801 /nfs/dbraw/zinc/22/38/01/194223801.db2.gz FJFIMVPOGKEPLM-HAVVHWLPSA-N 0 0 459.502 4.947 50 5 JJBARN Cc1nn(C(=O)c2ccc(I)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000003198271 194237841 /nfs/dbraw/zinc/23/78/41/194237841.db2.gz OPYGPFFBKNFSGP-UHFFFAOYSA-N 0 0 479.299 4.852 50 5 JJBARN O=C(c1ccccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000003108493 194226696 /nfs/dbraw/zinc/22/66/96/194226696.db2.gz WVQSUZHTTPJWBH-OAQYLSRUSA-N 0 0 466.291 4.541 50 5 JJBARN Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 ZINC000003223800 194243379 /nfs/dbraw/zinc/24/33/79/194243379.db2.gz IDRSVNNCCQRJDW-UHFFFAOYSA-N 0 0 477.904 4.808 50 5 JJBARN CCOC(=O)c1c(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccc(C)cc1 ZINC000003244197 194249549 /nfs/dbraw/zinc/24/95/49/194249549.db2.gz YZJHXXNJXRTLOC-UHFFFAOYSA-N 0 0 482.514 4.912 50 5 JJBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000003255933 194253109 /nfs/dbraw/zinc/25/31/09/194253109.db2.gz FLPMFOZUEWYVRA-UHFFFAOYSA-N 0 0 460.368 4.548 50 5 JJBARN CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1Cl ZINC000003259925 194254867 /nfs/dbraw/zinc/25/48/67/194254867.db2.gz UHEOSGSACJLONU-KRWDZBQOSA-N 0 0 458.729 4.626 50 5 aggregator JJBARN C[C@H](NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003273682 194259476 /nfs/dbraw/zinc/25/94/76/194259476.db2.gz UNGCNDMQBGOICR-HNNXBMFYSA-N 0 0 466.877 4.513 50 5 JJBARN C[C@H](OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003311199 194276649 /nfs/dbraw/zinc/27/66/49/194276649.db2.gz BWRXCFFHCZRSLV-AWEZNQCLSA-N 0 0 498.875 4.631 50 5 JJBARN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000003319611 194280433 /nfs/dbraw/zinc/28/04/33/194280433.db2.gz WCVHWYGPTUMUEY-NEPJUHHUSA-N 0 0 494.953 4.795 50 5 JJBARN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000003319609 194280473 /nfs/dbraw/zinc/28/04/73/194280473.db2.gz WCVHWYGPTUMUEY-RYUDHWBXSA-N 0 0 494.953 4.795 50 5 JJBARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1C ZINC000003321180 194281128 /nfs/dbraw/zinc/28/11/28/194281128.db2.gz LHKZQOWOGMJYDM-UHFFFAOYSA-N 0 0 482.514 4.907 50 5 JJBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003335505 194287758 /nfs/dbraw/zinc/28/77/58/194287758.db2.gz HFKVVHBGRQYCGS-UHFFFAOYSA-N 0 0 485.447 4.991 50 5 JJBARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000003337036 194288695 /nfs/dbraw/zinc/28/86/95/194288695.db2.gz DUUDXEUTOGSLIB-UHFFFAOYSA-N 0 0 487.468 4.680 50 5 JJBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003423196 194319470 /nfs/dbraw/zinc/31/94/70/194319470.db2.gz KWUTZZYGMZUSKA-JTQLQIEISA-N 0 0 493.269 4.818 50 5 JJBARN COc1ccc(-c2c3c(c4c(-c5ccc(C)cc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000003644448 194348026 /nfs/dbraw/zinc/34/80/26/194348026.db2.gz HZXHKRCARXVFIK-UHFFFAOYSA-N 0 0 476.536 4.689 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000004012666 194369606 /nfs/dbraw/zinc/36/96/06/194369606.db2.gz JIPDNWMDCJXFOI-UHFFFAOYSA-N 0 0 478.505 4.913 50 5 JJBARN CC[C@H](C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000003877362 194366131 /nfs/dbraw/zinc/36/61/31/194366131.db2.gz AJVPZTOSBMBBRV-QMMMGPOBSA-N 0 0 454.331 4.606 50 5 JJBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3Cl)CC2)cc1Nc1cccc(O)c1 ZINC000003880492 194366457 /nfs/dbraw/zinc/36/64/57/194366457.db2.gz JRNPGXNPBFKLBE-UHFFFAOYSA-N 0 0 469.885 4.932 50 5 JJBARN Nc1ccc(S(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000003953531 194367279 /nfs/dbraw/zinc/36/72/79/194367279.db2.gz MCWRBORYNAVAGX-UHFFFAOYSA-N 0 0 482.396 4.680 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000003668378 194357439 /nfs/dbraw/zinc/35/74/39/194357439.db2.gz GOLRPYWOPDWENP-QDBPJBAASA-N 0 0 468.509 4.651 50 5 JJBARN CCOC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004018276 194370528 /nfs/dbraw/zinc/37/05/28/194370528.db2.gz OVGWDPFFLMFOJK-JOCHJYFZSA-N 0 0 465.462 4.668 50 5 JJBARN O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000008386602 194439653 /nfs/dbraw/zinc/43/96/53/194439653.db2.gz WQTLBGGQQCMZQJ-JJIBRWJFSA-N 0 0 467.481 4.942 50 5 JJBARN CSc1cccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c1 ZINC000008608624 194469859 /nfs/dbraw/zinc/46/98/59/194469859.db2.gz XRONSAWOFBIPCN-UHFFFAOYSA-N 0 0 455.517 4.652 50 5 aggregator JJBARN O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009056670 194514605 /nfs/dbraw/zinc/51/46/05/194514605.db2.gz XTAHFRCRKVTTHH-UHFFFAOYSA-N 0 0 469.704 4.792 50 5 JJBARN COc1cc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)cc(Br)c1OCC(=O)N(C)C ZINC000009168310 194578108 /nfs/dbraw/zinc/57/81/08/194578108.db2.gz YZEKTTAADTVVAE-BQYQJAHWSA-N 0 0 486.322 4.552 50 5 JJBARN O=C(O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1 ZINC000009138908 194563988 /nfs/dbraw/zinc/56/39/88/194563988.db2.gz ARYBGRNRKSKUCZ-LJQANCHMSA-N 0 0 455.264 4.894 50 5 JJBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000009233967 194619924 /nfs/dbraw/zinc/61/99/24/194619924.db2.gz JRUJKLTUKWOZNI-UDWIEESQSA-N 0 0 479.470 4.538 50 5 JJBARN COc1ccc(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c32)c([N+](=O)[O-])c1 ZINC000009335218 194696430 /nfs/dbraw/zinc/69/64/30/194696430.db2.gz VVOFRCHLMPESTP-UHFFFAOYSA-N 0 0 460.895 4.684 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1c(F)cccc1F ZINC000009335227 194696622 /nfs/dbraw/zinc/69/66/22/194696622.db2.gz BUBDAAKKUGXJNA-UHFFFAOYSA-N 0 0 470.457 4.951 50 5 JJBARN Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)s2)cc1[N+](=O)[O-] ZINC000009599934 194800970 /nfs/dbraw/zinc/80/09/70/194800970.db2.gz MUFFWNNGZCUBPG-UHFFFAOYSA-N 0 0 497.480 4.757 50 5 JJBARN CCNc1ccc(C(=O)O[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000009636243 194839515 /nfs/dbraw/zinc/83/95/15/194839515.db2.gz PQOBYZHOSWOPHS-QHCPKHFHSA-N 0 0 461.474 4.766 50 5 JJBARN O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009934612 195027295 /nfs/dbraw/zinc/02/72/95/195027295.db2.gz LYUFILCXPVPOLF-UHFFFAOYSA-N 0 0 470.529 4.958 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000012630245 195062366 /nfs/dbraw/zinc/06/23/66/195062366.db2.gz WVNMTRDAZREBQR-UHFFFAOYSA-N 0 0 452.323 4.911 50 5 JJBARN O=C(Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000012795484 195135508 /nfs/dbraw/zinc/13/55/08/195135508.db2.gz ZVNWMHFAFXBFPI-UHFFFAOYSA-N 0 0 472.217 4.977 50 5 JJBARN Cc1csc(Sc2ccc(C(=O)NCc3ccc(C(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])n1 ZINC000012862018 195159799 /nfs/dbraw/zinc/15/97/99/195159799.db2.gz DYZTVRZSBGJABC-UHFFFAOYSA-N 0 0 482.587 4.677 50 5 JJBARN O=C(NC(c1ccccc1)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000020664347 195197418 /nfs/dbraw/zinc/19/74/18/195197418.db2.gz FRSFZTASIUDREJ-UHFFFAOYSA-N 0 0 493.567 4.836 50 5 JJBARN Cc1ccc(N2C(=O)c3cc([N+](=O)[O-])c(N4CCN(c5ccccc5Cl)CC4)cc3C2=O)cc1 ZINC000020760097 195217483 /nfs/dbraw/zinc/21/74/83/195217483.db2.gz XFYCTCDIXXVZOO-UHFFFAOYSA-N 0 0 476.920 4.684 50 5 JJBARN COc1cc(-c2noc(-c3ccc(N4CCCC[C@H]4C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000020897809 195240322 /nfs/dbraw/zinc/24/03/22/195240322.db2.gz ACMQKLQDDAAMTA-CQSZACIVSA-N 0 0 454.483 4.716 50 5 JJBARN CC(=O)N1N=C(c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)O[C@H]1c1ccccc1Br ZINC000021092414 195275060 /nfs/dbraw/zinc/27/50/60/195275060.db2.gz GKQWKJVADOBLPJ-NRFANRHFSA-N 0 0 483.278 4.784 50 5 JJBARN Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000021247809 195292273 /nfs/dbraw/zinc/29/22/73/195292273.db2.gz LYVSRIKVPBWKJZ-UHFFFAOYSA-N 0 0 456.545 4.608 50 5 JJBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccc(Cl)cc1 ZINC000062587499 195424424 /nfs/dbraw/zinc/42/44/24/195424424.db2.gz OYZNKIRJSXHHAD-UHFFFAOYSA-N 0 0 473.945 4.689 50 5 JJBARN O=C(COc1ccc(Cl)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccco1 ZINC000096277405 130017109 /nfs/dbraw/zinc/01/71/09/130017109.db2.gz CJAJMDGBJFSRAM-UHFFFAOYSA-N 0 0 482.880 4.542 50 5 JJBARN O=C(c1cccc(F)c1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292179 130044523 /nfs/dbraw/zinc/04/45/23/130044523.db2.gz BGLUVGPGBRCNEX-UHFFFAOYSA-N 0 0 460.465 4.712 50 5 JJBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-] ZINC000096317622 130061602 /nfs/dbraw/zinc/06/16/02/130061602.db2.gz AJIIKDGMTVIBQN-UHFFFAOYSA-N 0 0 488.592 4.581 50 5 JJBARN CC(=O)c1sc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1-c1ccccc1 ZINC000014657951 518498671 /nfs/dbraw/zinc/49/86/71/518498671.db2.gz HRWRIFVZVWJKSD-UHFFFAOYSA-N 0 0 450.520 4.776 50 5 JJBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000009271755 519015202 /nfs/dbraw/zinc/01/52/02/519015202.db2.gz YTXIGRAWLJNIIJ-UHFFFAOYSA-N 0 0 473.577 4.862 50 5 JJBARN CC(C)(CNC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1 ZINC000021835459 519263329 /nfs/dbraw/zinc/26/33/29/519263329.db2.gz PPJUTGFFLRTJIX-UHFFFAOYSA-N 0 0 483.512 4.605 50 5 JJBARN CC(C)NC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(F)c1)c2=O ZINC000033077582 519718210 /nfs/dbraw/zinc/71/82/10/519718210.db2.gz LNBNKDMKNTZQQR-UHFFFAOYSA-N 0 0 492.532 4.864 50 5 JJBARN CCOCCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384619 520044863 /nfs/dbraw/zinc/04/48/63/520044863.db2.gz IHDNRXAGBXOAET-UHFFFAOYSA-N 0 0 491.479 4.649 50 5 JJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002410011 520140196 /nfs/dbraw/zinc/14/01/96/520140196.db2.gz GFRRFWDAXUNXPG-UHFFFAOYSA-N 0 0 455.518 4.635 50 5 JJBARN CC1(C)CC(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000002502312 520274587 /nfs/dbraw/zinc/27/45/87/520274587.db2.gz LFXXBJRWVGCUMI-UHFFFAOYSA-N 0 0 465.893 4.807 50 5 JJBARN CCCCN(C(=O)c1ccc(Cl)cc1)c1nc(N2CCOCC2)cc(C(F)(F)F)c1[N+](=O)[O-] ZINC000095081979 520357181 /nfs/dbraw/zinc/35/71/81/520357181.db2.gz SRDRWNBSAIDUTE-UHFFFAOYSA-N 0 0 486.878 4.946 50 5 JJBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC)c3=O)cc1 ZINC000002402177 520720553 /nfs/dbraw/zinc/72/05/53/520720553.db2.gz BDPGABOSUDQKIQ-UHFFFAOYSA-N 0 0 455.518 4.651 50 5 JJBARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1ccc(F)cc1F ZINC000037576827 520820126 /nfs/dbraw/zinc/82/01/26/520820126.db2.gz MPBFEPPQOLSHDO-HXUWFJFHSA-N 0 0 458.461 4.862 50 5 JJBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)c([N+](=O)[O-])c1 ZINC000008497976 521038332 /nfs/dbraw/zinc/03/83/32/521038332.db2.gz ZOBDWJWOXOOQBT-FGEXJBCWSA-N 0 0 474.900 4.741 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002768018 521387930 /nfs/dbraw/zinc/38/79/30/521387930.db2.gz MHYYPMZKINGRIM-UHFFFAOYSA-N 0 0 467.503 4.954 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004150515 521388294 /nfs/dbraw/zinc/38/82/94/521388294.db2.gz JQFPSCAMIAOWSD-UHFFFAOYSA-N 0 0 467.503 4.954 50 5 JJBARN CCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000034474962 521617052 /nfs/dbraw/zinc/61/70/52/521617052.db2.gz GEIYCUVJOKJQPO-UHFFFAOYSA-N 0 0 474.516 4.783 50 5 JJBARN COc1cc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)cc(OC)c1OC ZINC000033326961 521905547 /nfs/dbraw/zinc/90/55/47/521905547.db2.gz RHQPFEBEMBOKHP-UHFFFAOYSA-N 0 0 475.452 4.907 50 5 JJBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)c1 ZINC000008871111 522841354 /nfs/dbraw/zinc/84/13/54/522841354.db2.gz HIYWXHJMOGBQNQ-UHFFFAOYSA-N 0 0 491.551 4.966 50 5 JJBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc([N+](=O)[O-])ccc3F)cc1)=NCC2 ZINC000033416693 523022948 /nfs/dbraw/zinc/02/29/48/523022948.db2.gz KJOXAVSGTRUAFU-UHFFFAOYSA-N 0 0 478.480 4.983 50 5 JJBARN COc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)c(OC)c1 ZINC000016225914 523092971 /nfs/dbraw/zinc/09/29/71/523092971.db2.gz UYFMJZMDLQGDEE-UHFFFAOYSA-N 0 0 498.539 4.790 50 5 JJBARN CC[C@H](C)Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000012285239 524007324 /nfs/dbraw/zinc/00/73/24/524007324.db2.gz PFNDZQBRAGXRAE-QMMMGPOBSA-N 0 0 454.331 4.606 50 5 JJBARN COc1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247527 524015970 /nfs/dbraw/zinc/01/59/70/524015970.db2.gz SXRHWZBNVXXMEV-UHFFFAOYSA-N 0 0 462.911 4.661 50 5 JJBARN COc1ccc(CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000002863278 524130361 /nfs/dbraw/zinc/13/03/61/524130361.db2.gz UCBRVRPPRVTTLX-QFIPXVFZSA-N 0 0 476.514 4.989 50 5 JJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(-c2ccccc2OC)c3=O)cc1 ZINC000002224977 524258415 /nfs/dbraw/zinc/25/84/15/524258415.db2.gz UDAQSVQEALDOFR-UHFFFAOYSA-N 0 0 477.524 4.658 50 5 JJBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc4c(c2)OCO4)c3=O)c1 ZINC000002261721 524356921 /nfs/dbraw/zinc/35/69/21/524356921.db2.gz HQBNDBHZHVNBLC-UHFFFAOYSA-N 0 0 489.535 4.986 50 5 JJBARN COc1ccccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000002883425 524687638 /nfs/dbraw/zinc/68/76/38/524687638.db2.gz PXQRFZUCRXHDIF-UHFFFAOYSA-N 0 0 476.514 4.738 50 5 JJBARN Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)c([N+](=O)[O-])c1 ZINC000016247653 524930743 /nfs/dbraw/zinc/93/07/43/524930743.db2.gz OESNTWSHFPXOMM-UHFFFAOYSA-N 0 0 450.834 4.714 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1C(=O)N(C)CCCCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000048299914 525454767 /nfs/dbraw/zinc/45/47/67/525454767.db2.gz JIZGVNKTYLCXIW-UHFFFAOYSA-N 0 0 454.502 4.628 50 5 JJBARN Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000034678784 525514653 /nfs/dbraw/zinc/51/46/53/525514653.db2.gz ZEAYAFRWPPKJNY-UHFFFAOYSA-N 0 0 483.565 4.902 50 5 JJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5ccc(Cl)c([N+](=O)[O-])c5)o4)c(=O)n23)c(C)c1 ZINC000002917141 525623719 /nfs/dbraw/zinc/62/37/19/525623719.db2.gz QICKFUANOICZIY-GRSHGNNSSA-N 0 0 451.891 4.895 50 5 JJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)c(=O)n23)c(C)c1 ZINC000002915110 525624631 /nfs/dbraw/zinc/62/46/31/525624631.db2.gz UUWUQLRPIVFANK-GRSHGNNSSA-N 0 0 451.891 4.895 50 5 JJBARN Cc1nn(Cc2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)c(C)c1[N+](=O)[O-] ZINC000021705972 526288290 /nfs/dbraw/zinc/28/82/90/526288290.db2.gz JDSQKEYAUFNGKR-QFIPXVFZSA-N 0 0 476.533 4.595 50 5 JJBARN Cc1csc(SCc2ccccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000014667112 526398744 /nfs/dbraw/zinc/39/87/44/526398744.db2.gz TWCOOYZFQCCQJL-UHFFFAOYSA-N 0 0 454.577 4.614 50 5 JJBARN O=C(CCCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1 ZINC000013856553 526414445 /nfs/dbraw/zinc/41/44/45/526414445.db2.gz YIBPUKWTPDGTAL-UHFFFAOYSA-N 0 0 462.458 4.922 50 5 JJBARN O=C(OCc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000016247234 526425825 /nfs/dbraw/zinc/42/58/25/526425825.db2.gz GRQFAXAQZVJLKC-UHFFFAOYSA-N 0 0 481.258 4.515 50 5 JJBARN O=C(CCNC(=O)OCc1ccccc1)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008743409 526501633 /nfs/dbraw/zinc/50/16/33/526501633.db2.gz SOBPHIVGPDBYGW-UHFFFAOYSA-N 0 0 488.452 4.590 50 5 JJBARN O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016448776 526648601 /nfs/dbraw/zinc/64/86/01/526648601.db2.gz QTGYATWIZKUHIO-UHFFFAOYSA-N 0 0 474.542 4.638 50 5 JJBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1F ZINC000012421532 526714980 /nfs/dbraw/zinc/71/49/80/526714980.db2.gz WOLAKQCOOGPUTO-UHFFFAOYSA-N 0 0 479.439 4.596 50 5 JJBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000020464714 527094021 /nfs/dbraw/zinc/09/40/21/527094021.db2.gz RQXWAVWMYHFWNL-UHFFFAOYSA-N 0 0 488.475 4.695 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1C[C@H]1CCCO1 ZINC000002253912 527094756 /nfs/dbraw/zinc/09/47/56/527094756.db2.gz BCEOIOYQEZCOHI-QGZVFWFLSA-N 0 0 490.361 4.534 50 5 JJBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009508512 527104670 /nfs/dbraw/zinc/10/46/70/527104670.db2.gz ZPYXSZORHQGWRZ-UHFFFAOYSA-N 0 0 451.426 4.917 50 5 JJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2 ZINC000002861455 527138205 /nfs/dbraw/zinc/13/82/05/527138205.db2.gz VTIYQKXPEGFNDE-QFIPXVFZSA-N 0 0 490.855 4.829 50 5 JJBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccco3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccco1 ZINC000002820956 527172102 /nfs/dbraw/zinc/17/21/02/527172102.db2.gz JPSLYOIUMOVIMI-UHFFFAOYSA-N 0 0 476.401 4.784 50 5 JJBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012352165 527182933 /nfs/dbraw/zinc/18/29/33/527182933.db2.gz UFQCEKPDZQXSSO-UHFFFAOYSA-N 0 0 465.893 4.568 50 5 JJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000014729669 527358767 /nfs/dbraw/zinc/35/87/67/527358767.db2.gz AXNOTLNAXCWTIG-UHFFFAOYSA-N 0 0 475.548 4.766 50 5 JJBARN O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008914018 527402517 /nfs/dbraw/zinc/40/25/17/527402517.db2.gz HTLMJKVRLZXORX-UHFFFAOYSA-N 0 0 460.515 4.960 50 5 JJBARN O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000022535475 527505548 /nfs/dbraw/zinc/50/55/48/527505548.db2.gz UHZNUXLOPPVUGB-UHFFFAOYSA-N 0 0 453.524 4.609 50 5 JJBARN O=C(Nc1nc2c(ccc(Cl)c2Cl)s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014272445 527510338 /nfs/dbraw/zinc/51/03/38/527510338.db2.gz TZOLRWFBNCXDMF-UHFFFAOYSA-N 0 0 453.307 4.600 50 5 JJBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Oc1ccccc1 ZINC000002310772 527520728 /nfs/dbraw/zinc/52/07/28/527520728.db2.gz PMOVMKZGWFRXMV-UHFFFAOYSA-N 0 0 481.511 4.929 50 5 JJBARN O=C(/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc2ccccc2[nH]1)N1CCOCC1 ZINC000016050996 527591355 /nfs/dbraw/zinc/59/13/55/527591355.db2.gz ZDVUDRIMUAHQFU-NBVRZTHBSA-N 0 0 478.892 4.784 50 5 JJBARN Cc1cc(C)cc(Oc2cc(NC(=O)c3c(I)cnn3C)cc([N+](=O)[O-])c2)c1 ZINC000000653347 553733926 /nfs/dbraw/zinc/73/39/26/553733926.db2.gz CCXJFKDAVYCUIQ-UHFFFAOYSA-N 0 0 492.273 4.594 50 5 JJBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)CCCC2 ZINC000000672975 553746514 /nfs/dbraw/zinc/74/65/14/553746514.db2.gz LJWYEULLQVRKGW-UHFFFAOYSA-N 0 0 468.535 4.597 50 5 JJBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc(I)cc1 ZINC000000827825 553789250 /nfs/dbraw/zinc/78/92/50/553789250.db2.gz SSFPGGRUNITVGZ-UHFFFAOYSA-N 0 0 486.221 4.792 50 5 JJBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc21 ZINC000000835192 553791434 /nfs/dbraw/zinc/79/14/34/553791434.db2.gz QXVOZAPZZHOACE-UHFFFAOYSA-N 0 0 461.499 4.582 50 5 JJBARN COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000866047 553805423 /nfs/dbraw/zinc/80/54/23/553805423.db2.gz QQDILAOUAITARW-MSOLQXFVSA-N 0 0 479.390 4.852 50 5 JJBARN CCOC(=O)c1c(C)sc(Sc2ccc(Br)cc2[N+](=O)[O-])c1OC(C)=O ZINC000000977828 553889955 /nfs/dbraw/zinc/88/99/55/553889955.db2.gz PTWRDKYJAGKRMB-UHFFFAOYSA-N 0 0 460.327 4.980 50 5 JJBARN COc1cc(Br)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC ZINC000000979953 553890445 /nfs/dbraw/zinc/89/04/45/553890445.db2.gz GOKOTQSDETUIHB-LZYBPNLTSA-N 0 0 479.308 4.611 50 5 JJBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3cccc4ccccc43)C2=O)cc1[N+](=O)[O-] ZINC000001150282 553916785 /nfs/dbraw/zinc/91/67/85/553916785.db2.gz ROOMZXXSLNECLO-NDEPHWFRSA-N 0 0 482.492 4.764 50 5 JJBARN CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001867612 553999491 /nfs/dbraw/zinc/99/94/91/553999491.db2.gz CLEUAGRIIDEAFW-UHFFFAOYSA-N 0 0 497.579 4.992 50 5 JJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002064384 554019423 /nfs/dbraw/zinc/01/94/23/554019423.db2.gz WTYPHIDMTQNNRY-UHFFFAOYSA-N 0 0 462.487 4.847 50 5 JJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002092665 554036257 /nfs/dbraw/zinc/03/62/57/554036257.db2.gz MXCPFMGIQNDPFW-JOCHJYFZSA-N 0 0 461.470 4.565 50 5 biogenic JJBARN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002149061 554068447 /nfs/dbraw/zinc/06/84/47/554068447.db2.gz JGHSQNJBZQKNPG-QFIPXVFZSA-N 0 0 459.498 4.988 50 5 biogenic JJBARN COc1ccc2c3ccc(OC(=O)CCCNC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002151979 554070446 /nfs/dbraw/zinc/07/04/46/554070446.db2.gz QZEPQKUJWFHNQV-UHFFFAOYSA-N 0 0 461.470 4.567 50 5 biogenic JJBARN O=c1c2cc(Br)ccc2oc2nc(-c3ccccc3F)n(Cc3ccco3)c(=O)c12 ZINC000002215996 554097899 /nfs/dbraw/zinc/09/78/99/554097899.db2.gz ZLHZKCNCKNVRLO-UHFFFAOYSA-N 0 0 467.250 4.713 50 5 JJBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@@H](C)CC)c3=O)cc1 ZINC000002222047 554101374 /nfs/dbraw/zinc/10/13/74/554101374.db2.gz RVNVUIAUYIISRF-INIZCTEOSA-N 0 0 455.518 4.821 50 5 JJBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(-c1ccccc1OC)c2=O ZINC000002226162 554103457 /nfs/dbraw/zinc/10/34/57/554103457.db2.gz IGBUNEYRXGSXLK-UHFFFAOYSA-N 0 0 477.524 4.658 50 5 JJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000002247149 554112235 /nfs/dbraw/zinc/11/22/35/554112235.db2.gz UEVWGCIVKLAWCY-HNNXBMFYSA-N 0 0 463.900 4.564 50 5 JJBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002254911 554118075 /nfs/dbraw/zinc/11/80/75/554118075.db2.gz UDRDVSHWFSVDAN-UHFFFAOYSA-N 0 0 489.535 4.817 50 5 JJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 ZINC000002257607 554119974 /nfs/dbraw/zinc/11/99/74/554119974.db2.gz KLFVZBRJHYNVSL-DHZHZOJOSA-N 0 0 460.471 4.635 50 5 JJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1Cl ZINC000002284260 554132375 /nfs/dbraw/zinc/13/23/75/554132375.db2.gz CRPIUQRLDOZTLD-RMKNXTFCSA-N 0 0 463.881 4.951 50 5 JJBARN O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccc([N+](=O)[O-])cc1 ZINC000002347269 554159519 /nfs/dbraw/zinc/15/95/19/554159519.db2.gz NXVUVUCUPRUPDG-UHFFFAOYSA-N 0 0 486.575 4.535 50 5 JJBARN Brc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1 ZINC000002380350 554175302 /nfs/dbraw/zinc/17/53/02/554175302.db2.gz PGQVZSAJRABMIW-UHFFFAOYSA-N 0 0 471.409 4.920 50 5 JJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c(=O)n1CCC(C)C ZINC000002429849 554204189 /nfs/dbraw/zinc/20/41/89/554204189.db2.gz XJSKOCDDQIYFNU-UHFFFAOYSA-N 0 0 471.561 4.909 50 5 JJBARN CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc(OCC)c1OCC ZINC000002476119 554225546 /nfs/dbraw/zinc/22/55/46/554225546.db2.gz WGFVGXHRSGSFDL-UHFFFAOYSA-N 0 0 498.561 4.976 50 5 JJBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000002629923 554252604 /nfs/dbraw/zinc/25/26/04/554252604.db2.gz QOCZERNWJJJMIC-UHFFFAOYSA-N 0 0 451.435 4.806 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)n1C[C@H]1COc2ccccc2O1 ZINC000002639307 554259124 /nfs/dbraw/zinc/25/91/24/554259124.db2.gz VBKRBJMQTWRKFJ-KRWDZBQOSA-N 0 0 484.892 4.546 50 5 JJBARN COc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c(C)c2c1 ZINC000002662595 554275897 /nfs/dbraw/zinc/27/58/97/554275897.db2.gz ABCQFQRGBITHLC-ZDUSSCGKSA-N 0 0 481.486 4.966 50 5 JJBARN O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002682665 554282142 /nfs/dbraw/zinc/28/21/42/554282142.db2.gz LAQSXJDBUJQZHU-AWEZNQCLSA-N 0 0 467.534 4.896 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000002762610 554332620 /nfs/dbraw/zinc/33/26/20/554332620.db2.gz ZDBJFFFNUZOVQZ-UHFFFAOYSA-N 0 0 483.502 4.655 50 5 JJBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2OC)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002767017 554334131 /nfs/dbraw/zinc/33/41/31/554334131.db2.gz CXJOTKKYNOQTMG-UHFFFAOYSA-N 0 0 497.529 4.963 50 5 JJBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5nc([N+](=O)[O-])cc5C)nc4c23)C1 ZINC000002799848 554352680 /nfs/dbraw/zinc/35/26/80/554352680.db2.gz DQAPZDDUSUYESJ-AWEZNQCLSA-N 0 0 453.572 4.536 50 5 JJBARN CC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Br)cc1 ZINC000002836548 554370018 /nfs/dbraw/zinc/37/00/18/554370018.db2.gz QSUMWMOKPIZQOD-MRXNPFEDSA-N 0 0 476.356 4.662 50 5 JJBARN O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-] ZINC000002846157 554376062 /nfs/dbraw/zinc/37/60/62/554376062.db2.gz IBLLQZCMDPITPV-UHFFFAOYSA-N 0 0 481.464 4.631 50 5 JJBARN COc1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000002863277 554389823 /nfs/dbraw/zinc/38/98/23/554389823.db2.gz UCBRVRPPRVTTLX-JOCHJYFZSA-N 0 0 476.514 4.989 50 5 JJBARN Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3O)oc2c1 ZINC000002879947 554401464 /nfs/dbraw/zinc/40/14/64/554401464.db2.gz LJYYTEBBRKABCZ-UHFFFAOYSA-N 0 0 462.487 4.852 50 5 JJBARN CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nn12 ZINC000002881557 554403613 /nfs/dbraw/zinc/40/36/13/554403613.db2.gz MGBRORMLBVTABS-UHFFFAOYSA-N 0 0 460.475 4.836 50 5 JJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000002887328 554406697 /nfs/dbraw/zinc/40/66/97/554406697.db2.gz DVIWUNBRPATVAV-UHFFFAOYSA-N 0 0 469.519 4.582 50 5 JJBARN O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000002903941 554410324 /nfs/dbraw/zinc/41/03/24/554410324.db2.gz IMYSIXXDJAZZNW-UHFFFAOYSA-N 0 0 475.507 4.980 50 5 JJBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000004109633 554473546 /nfs/dbraw/zinc/47/35/46/554473546.db2.gz VYVIRNSEBZCVIE-UHFFFAOYSA-N 0 0 470.938 4.524 50 5 JJBARN COc1ccccc1-n1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000006177106 554514661 /nfs/dbraw/zinc/51/46/61/554514661.db2.gz URSUSRMYAGQZOA-UHFFFAOYSA-N 0 0 461.503 4.582 50 5 JJBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])C1 ZINC000006298917 554529105 /nfs/dbraw/zinc/52/91/05/554529105.db2.gz CQGSIVSGCYAKGO-CYBMUJFWSA-N 0 0 466.321 4.933 50 5 JJBARN COc1ccc(CN(C(=O)COc2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006973577 554562699 /nfs/dbraw/zinc/56/26/99/554562699.db2.gz LRLMOELUVXSHRG-UHFFFAOYSA-N 0 0 471.307 4.978 50 5 JJBARN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000008383272 554566407 /nfs/dbraw/zinc/56/64/07/554566407.db2.gz DJUVYEUOMOBQDB-PJEHFJQTSA-N 0 0 478.504 4.920 50 5 JJBARN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008396587 554571403 /nfs/dbraw/zinc/57/14/03/554571403.db2.gz BLNMKTBVCVIOJV-WQRHYEAKSA-N 0 0 476.357 4.548 50 5 JJBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NC2CCCCC2)c(Cl)cc1Cl ZINC000008442618 554592295 /nfs/dbraw/zinc/59/22/95/554592295.db2.gz FNXSPZFQJPZEDM-UHFFFAOYSA-N 0 0 472.350 4.765 50 5 JJBARN O=C(CCCCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)Nc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000008444382 554593986 /nfs/dbraw/zinc/59/39/86/554593986.db2.gz FXUIUVOCIBZRSQ-UHFFFAOYSA-N 0 0 455.254 4.947 50 5 JJBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000008444558 554594207 /nfs/dbraw/zinc/59/42/07/554594207.db2.gz ZGLUFXJSEQDEAI-XMMPIXPASA-N 0 0 473.514 4.689 50 5 JJBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000008744294 554647456 /nfs/dbraw/zinc/64/74/56/554647456.db2.gz MRSPMZVWICCNMA-LJQANCHMSA-N 0 0 460.534 4.739 50 5 JJBARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C)cc1 ZINC000008746083 554649247 /nfs/dbraw/zinc/64/92/47/554649247.db2.gz YZZRTDOMISVQOT-UHFFFAOYSA-N 0 0 475.910 4.618 50 5 JJBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000008816328 554698304 /nfs/dbraw/zinc/69/83/04/554698304.db2.gz NRAGXPLMNXDOHT-UHFFFAOYSA-N 0 0 450.926 4.823 50 5 JJBARN Cc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008846141 554744406 /nfs/dbraw/zinc/74/44/06/554744406.db2.gz DMTMGXOOWGJKJC-FQEVSTJZSA-N 0 0 492.285 4.917 50 5 JJBARN COc1ccc(C(=O)N2[C@@H](c3ccccc3)COC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000008857342 554753861 /nfs/dbraw/zinc/75/38/61/554753861.db2.gz CDGXMANWKUJFKU-RUZDIDTESA-N 0 0 473.529 4.814 50 5 JJBARN CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000008861321 554758305 /nfs/dbraw/zinc/75/83/05/554758305.db2.gz VTXPXNFOFFZUNG-QNGOZBTKSA-N 0 0 452.470 4.590 50 5 JJBARN O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008922308 554819134 /nfs/dbraw/zinc/81/91/34/554819134.db2.gz XBEISTIIFNDFMA-LFYBBSHMSA-N 0 0 464.275 4.932 50 5 JJBARN Cc1ccc(CN2c3ccc(Cl)cc3[C@@](O)(CC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008922794 554819736 /nfs/dbraw/zinc/81/97/36/554819736.db2.gz VJQWOGSFHOFTBP-DEOSSOPVSA-N 0 0 450.878 4.564 50 5 JJBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)Nc1cccc(F)c1 ZINC000008923746 554821076 /nfs/dbraw/zinc/82/10/76/554821076.db2.gz WCJILOSQYJXYQX-UHFFFAOYSA-N 0 0 489.488 4.645 50 5 JJBARN Cn1c(S[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nc2ccccc2c1=O ZINC000008937434 554830778 /nfs/dbraw/zinc/83/07/78/554830778.db2.gz FBNCTOLGZOAKFL-HXUWFJFHSA-N 0 0 480.933 4.967 50 5 JJBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000009008878 554862777 /nfs/dbraw/zinc/86/27/77/554862777.db2.gz LVFBSTGNLUQOSD-UHFFFAOYSA-N 0 0 459.550 4.688 50 5 JJBARN O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000009013887 554865195 /nfs/dbraw/zinc/86/51/95/554865195.db2.gz WVLMXBXUBXRQIE-UHFFFAOYSA-N 0 0 489.915 4.984 50 5 JJBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000009119682 554911108 /nfs/dbraw/zinc/91/11/08/554911108.db2.gz RBBWPZVYTCQFGR-UHFFFAOYSA-N 0 0 488.525 4.585 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCC[C@@H](C(F)(F)F)C1 ZINC000009127072 554921829 /nfs/dbraw/zinc/92/18/29/554921829.db2.gz DMZAMEGPYVDFER-GFCCVEGCSA-N 0 0 463.865 4.828 50 5 JJBARN O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009192300 554965097 /nfs/dbraw/zinc/96/50/97/554965097.db2.gz JMCLZHZNLZDCNX-UHFFFAOYSA-N 0 0 457.490 4.718 50 5 JJBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219827 554988702 /nfs/dbraw/zinc/98/87/02/554988702.db2.gz PDDDBCWLXUFQFZ-GJZGRUSLSA-N 0 0 493.536 4.933 50 5 JJBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccncc1 ZINC000009232783 555005258 /nfs/dbraw/zinc/00/52/58/555005258.db2.gz LCNWQJBWPJIDHL-LPYMAVHISA-N 0 0 477.498 4.814 50 5 JJBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)o2)cc1 ZINC000009284407 555057452 /nfs/dbraw/zinc/05/74/52/555057452.db2.gz GCZSOAAHZYGRLI-SFHVURJKSA-N 0 0 482.497 4.514 50 5 JJBARN Cc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1 ZINC000009284428 555057462 /nfs/dbraw/zinc/05/74/62/555057462.db2.gz CVTHTOOKVVJMBE-UHFFFAOYSA-N 0 0 464.865 4.691 50 5 JJBARN COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000009289000 555062819 /nfs/dbraw/zinc/06/28/19/555062819.db2.gz JVTXRCVFKYRIHJ-PKTZIBPZSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289009 555063102 /nfs/dbraw/zinc/06/31/02/555063102.db2.gz VZKNFMORHXLKBU-DHIUTWEWSA-N 0 0 455.474 4.576 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccc(C)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000009289026 555063122 /nfs/dbraw/zinc/06/31/22/555063122.db2.gz SVFRHZYVFMVDOQ-ZEQRLZLVSA-N 0 0 469.501 4.885 50 5 JJBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000009289011 555063139 /nfs/dbraw/zinc/06/31/39/555063139.db2.gz VZKNFMORHXLKBU-GOTSBHOMSA-N 0 0 455.474 4.576 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl ZINC000009312561 555088814 /nfs/dbraw/zinc/08/88/14/555088814.db2.gz SZNGISRRWCCVBE-SFHLNBCPSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009355782 555120452 /nfs/dbraw/zinc/12/04/52/555120452.db2.gz CIEZUKHMRXCAOI-UHFFFAOYSA-N 0 0 471.922 4.642 50 5 JJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H]1CCSc2c(F)cccc21 ZINC000009368827 555132194 /nfs/dbraw/zinc/13/21/94/555132194.db2.gz ITGDWORMRKTJOU-KRWDZBQOSA-N 0 0 451.545 4.558 50 5 JJBARN COc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000009373023 555134341 /nfs/dbraw/zinc/13/43/41/555134341.db2.gz JALOQBMHUPGCKM-UHFFFAOYSA-N 0 0 496.932 4.687 50 5 JJBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009416477 555183991 /nfs/dbraw/zinc/18/39/91/555183991.db2.gz UZNYTBZQWDHYML-UHFFFAOYSA-N 0 0 456.483 4.750 50 5 JJBARN O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000009425912 555190818 /nfs/dbraw/zinc/19/08/18/555190818.db2.gz VPEBPLFBGBGKJD-UHFFFAOYSA-N 0 0 484.258 4.616 50 5 JJBARN CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009462455 555231236 /nfs/dbraw/zinc/23/12/36/555231236.db2.gz AXVIKEQTAYLUKG-ZJSPYRCASA-N 0 0 484.512 4.557 50 5 JJBARN COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1OC ZINC000009468151 555247236 /nfs/dbraw/zinc/24/72/36/555247236.db2.gz MLEGIBAWVSGBLS-UHFFFAOYSA-N 0 0 457.508 4.773 50 5 JJBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)N1CCOCC1 ZINC000009473204 555255848 /nfs/dbraw/zinc/25/58/48/555255848.db2.gz MZWVNXXWMDBYSM-LJQANCHMSA-N 0 0 485.407 4.528 50 5 JJBARN CCC(=O)N1CCN(c2ccccc2NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)CC1 ZINC000009504322 555289276 /nfs/dbraw/zinc/28/92/76/555289276.db2.gz UGLVYQDULPRCNX-UHFFFAOYSA-N 0 0 472.954 4.774 50 5 JJBARN CCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 ZINC000009508081 555293773 /nfs/dbraw/zinc/29/37/73/555293773.db2.gz JXQJUCBEJXBRCD-MRXNPFEDSA-N 0 0 474.546 4.919 50 5 JJBARN CCc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 ZINC000009508079 555293789 /nfs/dbraw/zinc/29/37/89/555293789.db2.gz JXQJUCBEJXBRCD-INIZCTEOSA-N 0 0 474.546 4.919 50 5 JJBARN Cc1ccc(N(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c2nc3ccccc3s2)cc1 ZINC000009509432 555297194 /nfs/dbraw/zinc/29/71/94/555297194.db2.gz DJHKYFYOWMZMHD-UHFFFAOYSA-N 0 0 462.487 4.617 50 5 JJBARN COc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009509688 555297891 /nfs/dbraw/zinc/29/78/91/555297891.db2.gz OFAJDTIZBZJPGS-UHFFFAOYSA-N 0 0 463.471 4.676 50 5 JJBARN C[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013147719 555346961 /nfs/dbraw/zinc/34/69/61/555346961.db2.gz AMCIKARHNAFGER-AWEZNQCLSA-N 0 0 480.575 4.557 50 5 JJBARN COc1cc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c(C)cc1[N+](=O)[O-] ZINC000009645139 555357706 /nfs/dbraw/zinc/35/77/06/555357706.db2.gz IXIIQXKAVRVGAU-UHFFFAOYSA-N 0 0 493.545 4.851 50 5 JJBARN COc1ccc(CN(C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])[C@H](C)Cc2cccs2)cc1 ZINC000013159792 555360246 /nfs/dbraw/zinc/36/02/46/555360246.db2.gz UGYDSKUBWWMZCX-GOSISDBHSA-N 0 0 482.558 4.790 50 5 JJBARN O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc([N+](=O)[O-])ccc1Cl ZINC000009569399 555367007 /nfs/dbraw/zinc/36/70/07/555367007.db2.gz BBIYDEFYDMAQCE-UHFFFAOYSA-N 0 0 471.922 4.642 50 5 JJBARN COc1cc(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c32)c(C)cc1[N+](=O)[O-] ZINC000009662746 555369400 /nfs/dbraw/zinc/36/94/00/555369400.db2.gz MALAMTWBLXTJMQ-UHFFFAOYSA-N 0 0 468.466 4.740 50 5 JJBARN Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1)C2=O ZINC000013361966 555387334 /nfs/dbraw/zinc/38/73/34/555387334.db2.gz NDHSZBUHUGEMJK-UHFFFAOYSA-N 0 0 467.437 4.609 50 5 JJBARN CCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(Cl)cc3)nn21 ZINC000013362316 555387563 /nfs/dbraw/zinc/38/75/63/555387563.db2.gz ZTWCPXAERDIQBE-UHFFFAOYSA-N 0 0 452.854 4.567 50 5 JJBARN Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCc1cccc([N+](=O)[O-])c1)C2=O ZINC000013361968 555387633 /nfs/dbraw/zinc/38/76/33/555387633.db2.gz HOIGPDQUQLRVEN-UHFFFAOYSA-N 0 0 467.437 4.609 50 5 JJBARN O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009589323 555402478 /nfs/dbraw/zinc/40/24/78/555402478.db2.gz ANZZPWDZJUJQNT-UHFFFAOYSA-N 0 0 492.768 4.594 50 5 JJBARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000009691638 555418183 /nfs/dbraw/zinc/41/81/83/555418183.db2.gz ZPWYADAJUYGXJT-VWLOTQADSA-N 0 0 459.498 4.940 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2)cc1 ZINC000009714817 555445036 /nfs/dbraw/zinc/44/50/36/555445036.db2.gz BZTUFCJYTBCWRM-UHFFFAOYSA-N 0 0 468.516 4.566 50 5 JJBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009714963 555445699 /nfs/dbraw/zinc/44/56/99/555445699.db2.gz IPBPMDHJFOFOOA-UHFFFAOYSA-N 0 0 488.934 4.911 50 5 JJBARN Cc1nnc(S[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1-c1ccccc1 ZINC000009616875 555454463 /nfs/dbraw/zinc/45/44/63/555454463.db2.gz LELYKVBSXZOCRY-ZDUSSCGKSA-N 0 0 466.548 4.727 50 5 JJBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000013539886 555488660 /nfs/dbraw/zinc/48/86/60/555488660.db2.gz QPGZIVYPMJDZHQ-IPVQETTRSA-N 0 0 485.565 4.722 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013576915 555516474 /nfs/dbraw/zinc/51/64/74/555516474.db2.gz YVWKYIBSZJVZBR-AYPBNUJASA-N 0 0 467.934 4.685 50 5 JJBARN Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000009847131 555547714 /nfs/dbraw/zinc/54/77/14/555547714.db2.gz YIMZQFBBNLDTDY-UHFFFAOYSA-N 0 0 456.506 4.716 50 5 JJBARN CC(C)(C)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009969989 555567438 /nfs/dbraw/zinc/56/74/38/555567438.db2.gz BECAVDLQJVZONH-XMMPIXPASA-N 0 0 460.530 4.977 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000013751849 555610053 /nfs/dbraw/zinc/61/00/53/555610053.db2.gz HTMKSIUKRBNEIZ-DSNGMDLFSA-N 0 0 465.465 4.799 50 5 JJBARN CC(=O)n1cc([C@H](C[N+](=O)[O-])S[C@H](C[N+](=O)[O-])c2cn(C(C)=O)c3ccccc23)c2ccccc21 ZINC000013764727 555612813 /nfs/dbraw/zinc/61/28/13/555612813.db2.gz DRDRLXGKXSYHFT-PSWAGMNNSA-N 0 0 494.529 4.985 50 5 JJBARN COc1ccccc1[C@H]1C[C@H](c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnn21 ZINC000010060412 555613209 /nfs/dbraw/zinc/61/32/09/555613209.db2.gz SHJFILJUMHSTBW-FGZHOGPDSA-N 0 0 455.474 4.576 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013811588 555628568 /nfs/dbraw/zinc/62/85/68/555628568.db2.gz DICDTGNVYWHHSF-TUGCOKMYSA-N 0 0 489.528 4.553 50 5 JJBARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000010220622 555653622 /nfs/dbraw/zinc/65/36/22/555653622.db2.gz OSXZJLKDYBBKNY-UHFFFAOYSA-N 0 0 486.575 4.534 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(C)cc3C)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133752 555657937 /nfs/dbraw/zinc/65/79/37/555657937.db2.gz SKVKMKXAMLZTCK-OAQYLSRUSA-N 0 0 479.562 4.947 50 5 JJBARN COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1 ZINC000013946301 555658396 /nfs/dbraw/zinc/65/83/96/555658396.db2.gz RDSICSMQMCGTIJ-UHFFFAOYSA-N 0 0 466.519 4.770 50 5 JJBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(C(F)(F)F)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020134511 555659055 /nfs/dbraw/zinc/65/90/55/555659055.db2.gz RKKXCOGWUGVKOI-GOSISDBHSA-N 0 0 472.427 4.750 50 5 JJBARN CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020181705 555689143 /nfs/dbraw/zinc/68/91/43/555689143.db2.gz YTLMHTGBNOUWGP-HXUWFJFHSA-N 0 0 465.535 4.639 50 5 JJBARN CCc1sc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1Br ZINC000020191230 555692440 /nfs/dbraw/zinc/69/24/40/555692440.db2.gz VSPIOHJJYCYQGX-UHFFFAOYSA-N 0 0 496.412 4.990 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214573 555710063 /nfs/dbraw/zinc/71/00/63/555710063.db2.gz DSEUHMJJNUCEEO-MSOLQXFVSA-N 0 0 457.943 4.862 50 5 JJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214580 555710083 /nfs/dbraw/zinc/71/00/83/555710083.db2.gz DSEUHMJJNUCEEO-ROUUACIJSA-N 0 0 457.943 4.862 50 5 JJBARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000010441904 555711311 /nfs/dbraw/zinc/71/13/11/555711311.db2.gz NZVGPNFHHAJYCV-INIZCTEOSA-N 0 0 460.515 4.722 50 5 JJBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3ccccc3c2=O)cc1 ZINC000010441926 555711318 /nfs/dbraw/zinc/71/13/18/555711318.db2.gz QSJWDXPXZHDSFR-UHFFFAOYSA-N 0 0 460.515 4.642 50 5 JJBARN Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020241181 555736621 /nfs/dbraw/zinc/73/66/21/555736621.db2.gz BDIINTOXUOJOLV-UHFFFAOYSA-N 0 0 486.981 4.794 50 5 JJBARN CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000014240987 555741935 /nfs/dbraw/zinc/74/19/35/555741935.db2.gz FHYSKBIQVDKNQN-AUUYWEPGSA-N 0 0 486.912 4.747 50 5 JJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020356931 555787253 /nfs/dbraw/zinc/78/72/53/555787253.db2.gz NTGOTLSURBGTIP-UHFFFAOYSA-N 0 0 486.532 4.888 50 5 JJBARN Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1 ZINC000014366876 555799908 /nfs/dbraw/zinc/79/99/08/555799908.db2.gz SZLNYWLLRBEWIA-UHFFFAOYSA-N 0 0 494.551 4.953 50 5 JJBARN CCOC(=O)c1ccc(-n2cc(OC(=O)CC)c3c4nc5ccccc5n4c(CC)nc32)cc1 ZINC000011692055 555800939 /nfs/dbraw/zinc/80/09/39/555800939.db2.gz HUBABCRLMIRMOF-UHFFFAOYSA-N 0 0 456.502 4.881 50 5 JJBARN CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 ZINC000020550432 555807235 /nfs/dbraw/zinc/80/72/35/555807235.db2.gz UPTUHNWOBYOXAE-UHFFFAOYSA-N 0 0 486.532 4.541 50 5 JJBARN CCOc1ccc([C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc1OC ZINC000020561364 555812189 /nfs/dbraw/zinc/81/21/89/555812189.db2.gz ZSSDFJRINLJNKG-QFIPXVFZSA-N 0 0 475.501 4.728 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020567424 555821129 /nfs/dbraw/zinc/82/11/29/555821129.db2.gz LHXBEALTCFEOFJ-OPJGWUQDSA-N 0 0 461.905 4.624 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc43)C2)cc1 ZINC000011866753 555842409 /nfs/dbraw/zinc/84/24/09/555842409.db2.gz JQGJKFNYCYEWPK-RTBURBONSA-N 0 0 491.565 4.697 50 5 JJBARN Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000022130692 555879839 /nfs/dbraw/zinc/87/98/39/555879839.db2.gz DXYYDCDQEQJKHO-HXUWFJFHSA-N 0 0 461.337 4.734 50 5 JJBARN COc1ccc(CN(CC(F)(F)F)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000022142173 555881401 /nfs/dbraw/zinc/88/14/01/555881401.db2.gz ZEAZRODCKXIKFB-UHFFFAOYSA-N 0 0 454.448 4.754 50 5 JJBARN Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000015305626 555895022 /nfs/dbraw/zinc/89/50/22/555895022.db2.gz GZJIBUSEOSPOJQ-UHFFFAOYSA-N 0 0 494.303 4.727 50 5 JJBARN O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015413825 555905806 /nfs/dbraw/zinc/90/58/06/555905806.db2.gz SOHLPJRJYDTVKJ-TUGCOKMYSA-N 0 0 488.931 4.552 50 5 JJBARN Cc1cc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)s1 ZINC000015497362 555911409 /nfs/dbraw/zinc/91/14/09/555911409.db2.gz WIUIMRHLRLKLON-UHFFFAOYSA-N 0 0 486.980 4.511 50 5 JJBARN O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000015534290 555913400 /nfs/dbraw/zinc/91/34/00/555913400.db2.gz JEBSQVKZCYZYMB-UHFFFAOYSA-N 0 0 451.910 4.790 50 5 JJBARN CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)O[C@@H](C)C2 ZINC000015583726 555916892 /nfs/dbraw/zinc/91/68/92/555916892.db2.gz GEOQSZXCDLELSS-NWDGAFQWSA-N 0 0 453.417 4.775 50 5 JJBARN O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012360250 555957200 /nfs/dbraw/zinc/95/72/00/555957200.db2.gz CJHOFXQXCOUHHK-UHFFFAOYSA-N 0 0 484.390 4.509 50 5 JJBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012527653 555995940 /nfs/dbraw/zinc/99/59/40/555995940.db2.gz QFEITWPMPBTTTQ-UHFFFAOYSA-N 0 0 452.555 4.775 50 5 JJBARN Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)o2)cc1C ZINC000012563134 556058078 /nfs/dbraw/zinc/05/80/78/556058078.db2.gz PXRWZWSTNHQLEQ-UHFFFAOYSA-N 0 0 468.941 4.801 50 5 JJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N(C)Cc1ccccc1 ZINC000012563677 556058835 /nfs/dbraw/zinc/05/88/35/556058835.db2.gz VBQLXEYGTWHADX-UHFFFAOYSA-N 0 0 462.531 4.693 50 5 JJBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccco2)[C@@]12C(=O)Nc1c2cccc1C(F)(F)F ZINC000015970726 556096287 /nfs/dbraw/zinc/09/62/87/556096287.db2.gz LANUYUGYIILBSZ-VVWXKSFDSA-N 0 0 485.418 4.582 50 5 JJBARN O=C(C1=C2C(O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016038144 556120265 /nfs/dbraw/zinc/12/02/65/556120265.db2.gz IRCIIMCPKXAREI-KEZOAJOQSA-N 0 0 499.910 4.647 50 5 JJBARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000016038783 556120895 /nfs/dbraw/zinc/12/08/95/556120895.db2.gz RKCPGGHAUZDUES-WTGUMLROSA-N 0 0 456.340 4.566 50 5 JJBARN Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000024765191 556152919 /nfs/dbraw/zinc/15/29/19/556152919.db2.gz YXYMFVROYAOBHG-UHFFFAOYSA-N 0 0 459.911 4.539 50 5 JJBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)CC2 ZINC000012975327 556167585 /nfs/dbraw/zinc/16/75/85/556167585.db2.gz YNWMBRGIBOSNFH-AREMUKBSSA-N 0 0 461.518 4.507 50 5 JJBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1S(=O)(=O)c1ccccc1 ZINC000016976667 556194192 /nfs/dbraw/zinc/19/41/92/556194192.db2.gz RNKXGWONPISXMW-UHFFFAOYSA-N 0 0 477.926 4.560 50 5 JJBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c(C)n1C[C@@H]1CCCO1 ZINC000025422335 556214083 /nfs/dbraw/zinc/21/40/83/556214083.db2.gz VIYGTMJFEIDUNT-QFIPXVFZSA-N 0 0 491.544 4.844 50 5 JJBARN COc1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)cc1Br ZINC000017246655 556246926 /nfs/dbraw/zinc/24/69/26/556246926.db2.gz KEMFYNRPVFLRBR-UHFFFAOYSA-N 0 0 464.297 4.507 50 5 JJBARN O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026297067 556251728 /nfs/dbraw/zinc/25/17/28/556251728.db2.gz PDTDJKOBPLLHHF-GXTWGEPZSA-N 0 0 468.398 4.566 50 5 JJBARN O=C(NCCc1ccccc1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000026964540 556267252 /nfs/dbraw/zinc/26/72/52/556267252.db2.gz BAPMHEZBOFSOJU-NCELDCMTSA-N 0 0 481.508 4.985 50 5 JJBARN COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000027019714 556270203 /nfs/dbraw/zinc/27/02/03/556270203.db2.gz KLXIRKBCLOAHQU-UHFFFAOYSA-N 0 0 480.420 4.658 50 5 JJBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)C1c3ccccc3C2c2ccccc21 ZINC000017969776 556273529 /nfs/dbraw/zinc/27/35/29/556273529.db2.gz HDIITRHIQFCCBV-JQBYJRRVSA-N 0 0 475.298 4.754 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000017969974 556273643 /nfs/dbraw/zinc/27/36/43/556273643.db2.gz BNRPMTUMQDZPAK-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN Cc1ccc(OCc2c(C)cc(C)c(COc3ccc(C)nc3[N+](=O)[O-])c2C)c([N+](=O)[O-])n1 ZINC000013075853 556277477 /nfs/dbraw/zinc/27/74/77/556277477.db2.gz PSBSKQIATSOPHV-UHFFFAOYSA-N 0 0 452.467 4.993 50 5 JJBARN O=C(Nc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027467797 556278976 /nfs/dbraw/zinc/27/89/76/556278976.db2.gz CSUSUTHCRAFIHV-UHFFFAOYSA-N 0 0 476.232 4.709 50 5 JJBARN COc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027521327 556284267 /nfs/dbraw/zinc/28/42/67/556284267.db2.gz MYNNSNXYIVCYNC-NDENLUEZSA-N 0 0 469.856 4.806 50 5 JJBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000027521478 556284532 /nfs/dbraw/zinc/28/45/32/556284532.db2.gz CXDCKQBCBJQWCD-UDWIEESQSA-N 0 0 466.837 4.566 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000027521584 556284779 /nfs/dbraw/zinc/28/47/79/556284779.db2.gz AKSMZKYVYBCJPV-CIAFOILYSA-N 0 0 496.863 4.575 50 5 JJBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cccc(C)c2)c(Cl)c1 ZINC000027521592 556284835 /nfs/dbraw/zinc/28/48/35/556284835.db2.gz VNZBPKZQBOWJPA-LPYMAVHISA-N 0 0 465.893 4.975 50 5 JJBARN COC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000027521951 556285418 /nfs/dbraw/zinc/28/54/18/556285418.db2.gz IRVXBTJKNQTMBV-MTJSOVHGSA-N 0 0 497.866 4.584 50 5 JJBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522099 556285748 /nfs/dbraw/zinc/28/57/48/556285748.db2.gz DBPCJVAHNYLEQO-MOSHPQCFSA-N 0 0 484.281 4.906 50 5 JJBARN O=c1[nH]c(-c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)nc2sc3c(c21)CCCC3 ZINC000027534091 556293815 /nfs/dbraw/zinc/29/38/15/556293815.db2.gz DREAIFDXKDNMNS-UHFFFAOYSA-N 0 0 463.515 4.896 50 5 JJBARN CC1=CC[C@H](C(=O)NN2C(=O)c3cccc4cccc(c43)C2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000027569966 556297868 /nfs/dbraw/zinc/29/78/68/556297868.db2.gz VXZSUJLLRSZSJH-SIKLNZKXSA-N 0 0 455.470 4.515 50 5 JJBARN COc1cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013101639 556302060 /nfs/dbraw/zinc/30/20/60/556302060.db2.gz KOAPWOAIDRBQOK-UHFFFAOYSA-N 0 0 495.875 4.722 50 5 JJBARN O=[N+]([O-])c1ccccc1SN[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000028294050 556329727 /nfs/dbraw/zinc/32/97/27/556329727.db2.gz KRVAICBMMNSVMQ-ZDUSSCGKSA-N 0 0 451.788 4.874 50 5 JJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCc2ccco2)cc1 ZINC000032617768 556451422 /nfs/dbraw/zinc/45/14/22/556451422.db2.gz HYVAEEJREBDHQA-JCMHNJIXSA-N 0 0 471.469 4.844 50 5 JJBARN C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000032823966 556504768 /nfs/dbraw/zinc/50/47/68/556504768.db2.gz KLUQJTBOQCZSLY-IBGZPJMESA-N 0 0 483.528 4.759 50 5 JJBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000032894814 556524649 /nfs/dbraw/zinc/52/46/49/556524649.db2.gz GZXVHQDTUOJPAT-ZDUSSCGKSA-N 0 0 455.458 4.581 50 5 JJBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000032957517 556570640 /nfs/dbraw/zinc/57/06/40/556570640.db2.gz BLRZEIZTRZMFIK-UHFFFAOYSA-N 0 0 497.473 4.554 50 5 JJBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000008666796 562948890 /nfs/dbraw/zinc/94/88/90/562948890.db2.gz RDRFKINNPACGJA-UHFFFAOYSA-N 0 0 461.566 4.657 50 5 JJBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008671251 562949424 /nfs/dbraw/zinc/94/94/24/562949424.db2.gz VMNBJKNBNIHETB-UHFFFAOYSA-N 0 0 494.323 4.646 50 5 aggregator JJBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000008682563 562951507 /nfs/dbraw/zinc/95/15/07/562951507.db2.gz JQOWKNYIXKDGHM-UHFFFAOYSA-N 0 0 453.455 4.836 50 5 JJBARN C[C@H](Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008686020 562952676 /nfs/dbraw/zinc/95/26/76/562952676.db2.gz SPCHAWNOSBEXNH-AWEZNQCLSA-N 0 0 494.504 4.599 50 5 aggregator JJBARN O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008690141 562953742 /nfs/dbraw/zinc/95/37/42/562953742.db2.gz PBTZDKNKXRSZPM-UHFFFAOYSA-N 0 0 450.520 4.972 50 5 JJBARN O=c1c([N+](=O)[O-])c(N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000054290477 569589769 /nfs/dbraw/zinc/58/97/69/569589769.db2.gz SHEIURDAWMEWHQ-FMIVXFBMSA-N 0 0 466.541 4.734 50 5 JJBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(OC)cc4[N+](=O)[O-])c3n2)cc1 ZINC000008454747 569591419 /nfs/dbraw/zinc/59/14/19/569591419.db2.gz OMLPVHSYRPFDMB-UHFFFAOYSA-N 0 0 469.404 4.512 50 5 JJBARN C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353269 569610748 /nfs/dbraw/zinc/61/07/48/569610748.db2.gz NPIDMPXIHYXYAF-OAHLLOKOSA-N 0 0 487.532 4.607 50 5 JJBARN CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000033325213 569623689 /nfs/dbraw/zinc/62/36/89/569623689.db2.gz SFGFZNSDBJENNN-UHFFFAOYSA-N 0 0 460.446 4.728 50 5 JJBARN O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000072328742 569702569 /nfs/dbraw/zinc/70/25/69/569702569.db2.gz DXAAXHBKPUYMGK-UHFFFAOYSA-N 0 0 467.529 4.532 50 5 JJBARN Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] ZINC000073278737 569704399 /nfs/dbraw/zinc/70/43/99/569704399.db2.gz VIBHJPDPEVVDTB-UHFFFAOYSA-N 0 0 475.332 4.745 50 5 JJBARN CC(C)N1C(=O)c2ccccc2[C@@H]1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035730734 569709286 /nfs/dbraw/zinc/70/92/86/569709286.db2.gz JXIGIICYRJHUHF-AREMUKBSSA-N 0 0 499.571 4.532 50 5 JJBARN CC[C@H](C)N(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035745337 569709486 /nfs/dbraw/zinc/70/94/86/569709486.db2.gz YZYSFSMJWCJHFM-KRWDZBQOSA-N 0 0 462.978 4.512 50 5 JJBARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]2CCCO2)o1 ZINC000035844901 569715583 /nfs/dbraw/zinc/71/55/83/569715583.db2.gz CLSFCCWBPYAOAY-AREMUKBSSA-N 0 0 491.588 4.749 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000035851524 569716383 /nfs/dbraw/zinc/71/63/83/569716383.db2.gz DICDTGNVYWHHSF-KWNHSTDBSA-N 0 0 489.528 4.553 50 5 JJBARN CN(c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000089365271 569718149 /nfs/dbraw/zinc/71/81/49/569718149.db2.gz SYHFLLOFYIGRQI-UHFFFAOYSA-N 0 0 462.483 4.792 50 5 JJBARN CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035884475 569720169 /nfs/dbraw/zinc/72/01/69/569720169.db2.gz BQTANLQOXVUYRQ-JOCHJYFZSA-N 0 0 463.465 4.686 50 5 JJBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(C3CC3)nc3sc4c(c32)CCCCC4)CC1 ZINC000035892165 569722251 /nfs/dbraw/zinc/72/22/51/569722251.db2.gz JMJGQCGAEJQFKO-UHFFFAOYSA-N 0 0 477.590 4.708 50 5 JJBARN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O ZINC000096921004 569743741 /nfs/dbraw/zinc/74/37/41/569743741.db2.gz HGRKFTLTCUUFIX-OTJDAXFFSA-N 0 0 489.962 4.559 50 5 JJBARN Cc1ccc(C(=O)N2CCN([C@@H](C(=O)Nc3cccc(Cl)c3)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036311614 569759627 /nfs/dbraw/zinc/75/96/27/569759627.db2.gz SGHHKHNZTVTNQZ-HSZRJFAPSA-N 0 0 484.984 4.512 50 5 JJBARN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000036316835 569763247 /nfs/dbraw/zinc/76/32/47/569763247.db2.gz WYCBNYHPRJBYPC-PSELDJGJSA-N 0 0 485.565 4.722 50 5 JJBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036352148 569771287 /nfs/dbraw/zinc/77/12/87/569771287.db2.gz CHRJHEBVQLQVCU-YKSBVNFPSA-N 0 0 476.445 4.763 50 5 JJBARN COC(=O)C1=C(C)NC(CSc2nccn2-c2ccccc2)=C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100914498 569775568 /nfs/dbraw/zinc/77/55/68/569775568.db2.gz YGPOWEBEWVERFC-NRFANRHFSA-N 0 0 462.531 4.591 50 5 JJBARN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101004434 569778902 /nfs/dbraw/zinc/77/89/02/569778902.db2.gz MIIMRDNPAADAMH-JOCHJYFZSA-N 0 0 468.473 4.503 50 5 JJBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101157388 569784842 /nfs/dbraw/zinc/78/48/42/569784842.db2.gz VGZLNELXZVIVMT-BDTNDASRSA-N 0 0 463.877 4.608 50 5 JJBARN COc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000037384623 569785745 /nfs/dbraw/zinc/78/57/45/569785745.db2.gz BUVADFPTLRCGQV-UHFFFAOYSA-N 0 0 473.489 4.891 50 5 JJBARN CCOc1nc(-c2ccc(OC)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037385143 569786114 /nfs/dbraw/zinc/78/61/14/569786114.db2.gz HDEPUBCABCMLML-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN CCOc1nc(-c2ccc(OC)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385144 569786121 /nfs/dbraw/zinc/78/61/21/569786121.db2.gz DGMLQOCMGKYPER-UHFFFAOYSA-N 0 0 459.462 4.502 50 5 JJBARN Cc1cn2c(CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c(-c3ccc(Cl)cc3)nc2s1 ZINC000037399997 569787968 /nfs/dbraw/zinc/78/79/68/569787968.db2.gz ORBLBGCSSZKZDT-UHFFFAOYSA-N 0 0 495.992 4.891 50 5 JJBARN Cc1ccc(Oc2nc(N3CCCCC3)nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000037579790 569796474 /nfs/dbraw/zinc/79/64/74/569796474.db2.gz DHPPQDOOVUEQCV-UHFFFAOYSA-N 0 0 473.533 4.674 50 5 JJBARN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1[N+](=O)[O-])c1ccccc1Cl ZINC000039612096 569811042 /nfs/dbraw/zinc/81/10/42/569811042.db2.gz CWNRTFOBWWYDEE-QFIPXVFZSA-N 0 0 477.904 4.814 50 5 JJBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102730078 569818074 /nfs/dbraw/zinc/81/80/74/569818074.db2.gz CJNZCBZZPHBHJA-ISJGIBHGSA-N 0 0 481.464 4.906 50 5 JJBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102747085 569820209 /nfs/dbraw/zinc/82/02/09/569820209.db2.gz XHJPICMRXHBYBX-QHAWAJNXSA-N 0 0 484.295 4.953 50 5 JJBARN O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000104914988 569846780 /nfs/dbraw/zinc/84/67/80/569846780.db2.gz KIPUMXROAUPTAD-SQJMNOBHSA-N 0 0 494.954 4.571 50 5 JJBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3cccs3)CC2)n1 ZINC000106851516 569855839 /nfs/dbraw/zinc/85/58/39/569855839.db2.gz JNVNCANSBRBUFM-QGZVFWFLSA-N 0 0 479.606 4.821 50 5 JJBARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN21 ZINC000229655051 570040837 /nfs/dbraw/zinc/04/08/37/570040837.db2.gz RKCPGGHAUZDUES-WCIQWLHISA-N 0 0 456.340 4.566 50 5 JJBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000229924457 570042380 /nfs/dbraw/zinc/04/23/80/570042380.db2.gz XFPFRSWGFYOUEZ-BHDDXSALSA-N 0 0 463.877 4.608 50 5 JJBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000229920868 570042399 /nfs/dbraw/zinc/04/23/99/570042399.db2.gz DDQWRVUFIHYGNV-ISJGIBHGSA-N 0 0 487.512 4.825 50 5 JJBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000230099316 570044785 /nfs/dbraw/zinc/04/47/85/570044785.db2.gz RLNBELBECOHQEU-ONJIFJTESA-N 0 0 489.528 4.553 50 5 JJBARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 ZINC000230097633 570044891 /nfs/dbraw/zinc/04/48/91/570044891.db2.gz DICDTGNVYWHHSF-LNEBKTTKSA-N 0 0 489.528 4.553 50 5 JJBARN COc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)C(C)C)C(C)C ZINC000245330638 570066976 /nfs/dbraw/zinc/06/69/76/570066976.db2.gz ZVSUFAZBBWIRMN-JTHBVZDNSA-N 0 0 453.583 4.712 50 5 JJBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1ccccc1 ZINC000247332357 570067872 /nfs/dbraw/zinc/06/78/72/570067872.db2.gz PKPFHGIUQUSLQN-KIHHCIJBSA-N 0 0 499.910 4.647 50 5 JJBARN Cc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@H]34)C2O)c(C)c1 ZINC000247860881 570070203 /nfs/dbraw/zinc/07/02/03/570070203.db2.gz GCOCJEDTOZNSAO-BKKFENPESA-N 0 0 493.519 4.610 50 5 JJBARN CC(C)c1ccc(/C=C2\SC(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000334163325 570185116 /nfs/dbraw/zinc/18/51/16/570185116.db2.gz OVGSVUHRUYTZFI-JCMHNJIXSA-N 0 0 466.563 4.534 50 5 JJBARN