smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 ZINC000001144718 132237241 /nfs/dbraw/zinc/23/72/41/132237241.db2.gz KTJKLBLBHAMQSG-UHFFFAOYSA-N 0 0 437.477 3.989 50 5 IHBARN O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000010186629 132243108 /nfs/dbraw/zinc/24/31/08/132243108.db2.gz IJYQPJLTRMPWKD-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000010186638 132243183 /nfs/dbraw/zinc/24/31/83/132243183.db2.gz PKYWWQIRRWHPPU-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1 ZINC000010210313 132243503 /nfs/dbraw/zinc/24/35/03/132243503.db2.gz KQQWSINBBGTPNO-AWEZNQCLSA-N 0 0 426.425 3.600 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cl)c1 ZINC000004081306 132269534 /nfs/dbraw/zinc/26/95/34/132269534.db2.gz MKTBQNMAMPKBAC-UHFFFAOYSA-N 0 0 431.901 3.912 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1N1CCc2ccccc2C1 ZINC000008637141 132289055 /nfs/dbraw/zinc/28/90/55/132289055.db2.gz SMJWOTSTPKKMFY-UHFFFAOYSA-N 0 0 449.532 3.905 50 5 IHBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000009008991 132300463 /nfs/dbraw/zinc/30/04/63/132300463.db2.gz MARBNQYSMBNFIJ-DHZHZOJOSA-N 0 0 443.507 3.964 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cc2ccccc2o1 ZINC000009086448 132302184 /nfs/dbraw/zinc/30/21/84/132302184.db2.gz PIIVWAIJJRHIQD-UHFFFAOYSA-N 0 0 444.900 3.831 50 5 IHBARN O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cc2ccccc2o1 ZINC000009426154 132316624 /nfs/dbraw/zinc/31/66/24/132316624.db2.gz RVLKWLHLBKWDEW-UHFFFAOYSA-N 0 0 444.900 3.831 50 5 IHBARN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907775 132331335 /nfs/dbraw/zinc/33/13/35/132331335.db2.gz CWELWRLKLXRLLB-UHFFFAOYSA-N 0 0 433.848 3.514 50 5 IHBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000009934625 132332033 /nfs/dbraw/zinc/33/20/33/132332033.db2.gz ZHOHQSJNRLQGNM-UHFFFAOYSA-N 0 0 428.448 3.798 50 5 IHBARN CC(=O)c1sc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 ZINC000012694366 518499220 /nfs/dbraw/zinc/49/92/20/518499220.db2.gz ISGWXZMVIRQFQM-UHFFFAOYSA-N 0 0 438.465 3.680 50 5 IHBARN CC(C)C(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C ZINC000012382023 519548451 /nfs/dbraw/zinc/54/84/51/519548451.db2.gz DVAOOKDOYQBVFA-UHFFFAOYSA-N 0 0 433.530 3.587 50 5 IHBARN CC(C)CC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002667006 519601357 /nfs/dbraw/zinc/60/13/57/519601357.db2.gz FQNSMNBIQKQIRH-GFCCVEGCSA-N 0 0 427.741 3.740 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])c1 ZINC000012538848 520808071 /nfs/dbraw/zinc/80/80/71/520808071.db2.gz PICSUJWHFLSERM-UHFFFAOYSA-N 0 0 449.529 3.568 50 5 IHBARN CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)C1 ZINC000017296886 521110791 /nfs/dbraw/zinc/11/07/91/521110791.db2.gz PRLSKQPHGIYKQR-OAHLLOKOSA-N 0 0 442.497 3.695 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015971299 524025219 /nfs/dbraw/zinc/02/52/19/524025219.db2.gz RZIZXBJOEQRCSX-ZHRMCQFGSA-N 0 0 446.438 3.505 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020573531 524025670 /nfs/dbraw/zinc/02/56/70/524025670.db2.gz POVXLQDHLRLHHM-NYQDVAGCSA-N 0 0 446.438 3.505 50 5 IHBARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012657701 524988155 /nfs/dbraw/zinc/98/81/55/524988155.db2.gz FONNFORFBBUXHO-IRXDYDNUSA-N 0 0 437.496 3.966 50 5 IHBARN Cc1ccc(O[C@H](C)C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000012781593 525468058 /nfs/dbraw/zinc/46/80/58/525468058.db2.gz YBCGZLPZDIKXPF-CYBMUJFWSA-N 0 0 447.494 3.599 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 ZINC000012913943 526086645 /nfs/dbraw/zinc/08/66/45/526086645.db2.gz UETMOYMUSGWTMX-UHFFFAOYSA-N 0 0 444.509 3.691 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] ZINC000001313373 526222221 /nfs/dbraw/zinc/22/22/21/526222221.db2.gz UCBGSNKIWXXDKP-UHFFFAOYSA-N 0 0 434.452 3.711 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000021315255 526968243 /nfs/dbraw/zinc/96/82/43/526968243.db2.gz QJSAIZGQPYCULI-HNNXBMFYSA-N 0 0 443.765 3.933 50 5 IHBARN Cn1c(CCNC(=O)c2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000016361366 527051041 /nfs/dbraw/zinc/05/10/41/527051041.db2.gz KFPCWODNLKPCLD-UHFFFAOYSA-N 0 0 431.905 3.642 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 ZINC000012554355 527328168 /nfs/dbraw/zinc/32/81/68/527328168.db2.gz IVVLRWHKGRCBNB-UHFFFAOYSA-N 0 0 441.381 3.941 50 5 IHBARN Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1SC2 ZINC000020484955 527542237 /nfs/dbraw/zinc/54/22/37/527542237.db2.gz FXNRHLUOLGXKMZ-UHFFFAOYSA-N 0 0 435.509 3.563 50 5 IHBARN O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000016184100 527634367 /nfs/dbraw/zinc/63/43/67/527634367.db2.gz ZGQZYOGSCYVOGE-IZZDOVSWSA-N 0 0 441.494 3.829 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000229870288 556030975 /nfs/dbraw/zinc/03/09/75/556030975.db2.gz WHVDSSFOLVXIRF-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN CCOc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)cc1[N+](=O)[O-] ZINC000010570614 556073240 /nfs/dbraw/zinc/07/32/40/556073240.db2.gz YQHBDVIICGDVFQ-UHFFFAOYSA-N 0 0 449.419 3.702 50 5 IHBARN O=c1c2c3nc4ccccc4nc3n(CCc3ccccc3)c2ncn1C[C@@H]1CCCO1 ZINC000008834549 556225681 /nfs/dbraw/zinc/22/56/81/556225681.db2.gz PJEAIUUJQWTGQJ-SFHVURJKSA-N 0 0 425.492 3.716 50 5 IHBARN CCn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC(=O)NC(C)(C)C ZINC000009410736 556288419 /nfs/dbraw/zinc/28/84/19/556288419.db2.gz LYPOGCUMQXCIGZ-UHFFFAOYSA-N 0 0 449.580 3.821 50 5 IHBARN CCCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000013770640 556305257 /nfs/dbraw/zinc/30/52/57/556305257.db2.gz BJXWHMKSENHVRM-UHFFFAOYSA-N 0 0 449.942 3.902 50 5 IHBARN Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(=O)N2 ZINC000004427928 556513576 /nfs/dbraw/zinc/51/35/76/556513576.db2.gz YWUHEPNEAJGDIQ-JOCHJYFZSA-N 0 0 446.419 3.995 50 5 IHBARN Cc1cccnc1NC(=O)[C@@H]1CCCN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1 ZINC000072308207 556564709 /nfs/dbraw/zinc/56/47/09/556564709.db2.gz RZQQKMXCGXQADD-DOTOQJQBSA-N 0 0 436.472 3.760 50 5 IHBARN CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccccc3c3nc4ccccc4n32)C1 ZINC000032910910 556581981 /nfs/dbraw/zinc/58/19/81/556581981.db2.gz MJQVEFUCNHRKJH-INIZCTEOSA-N 0 0 448.548 3.930 50 5 IHBARN O=C(NCCNc1ccccc1[N+](=O)[O-])C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000016699212 556629277 /nfs/dbraw/zinc/62/92/77/556629277.db2.gz FYOFXXDRAJPANI-UHFFFAOYSA-N 0 0 446.507 3.829 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100713098 556655884 /nfs/dbraw/zinc/65/58/84/556655884.db2.gz JZKWMYLBDZSCOC-BHDDXSALSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1cccc(-n2c(=O)c3ccc4c5c(ccc(c35)c2=O)c(=O)n(-c2cccc(C)c2)c4=O)c1 ZINC000000630733 556679926 /nfs/dbraw/zinc/67/99/26/556679926.db2.gz XNXRCZLYDPHNBP-UHFFFAOYSA-N 0 0 446.462 3.661 50 5 IHBARN Cc1ccc(-n2c(=O)c3ccc4c5c(ccc(c35)c2=O)c(=O)n(-c2ccc(C)cc2)c4=O)cc1 ZINC000000830268 556689593 /nfs/dbraw/zinc/68/95/93/556689593.db2.gz ZCALPDVLWYDXNO-UHFFFAOYSA-N 0 0 446.462 3.661 50 5 IHBARN COc1cc(CCN2C(=O)c3ccccc3[C@@]2(O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000032937815 556690578 /nfs/dbraw/zinc/69/05/78/556690578.db2.gz ZBAUQWMKTVELPI-DEOSSOPVSA-N 0 0 434.448 3.504 50 5 IHBARN Nn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000003294483 556810660 /nfs/dbraw/zinc/81/06/60/556810660.db2.gz RHRGZELGIJTQHI-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732383 556980848 /nfs/dbraw/zinc/98/08/48/556980848.db2.gz VRQIOTWNTSFMEU-LQNXUBFPSA-N 0 0 435.411 3.703 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O[C@@H](C)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000048368843 557075933 /nfs/dbraw/zinc/07/59/33/557075933.db2.gz IYCLRZZZCYTBAS-DLBZAZTESA-N 0 0 432.498 3.608 50 5 IHBARN O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC[C@H](c3nc(-c4ccccc4)c[nH]3)C2)cc1 ZINC000072284599 557132711 /nfs/dbraw/zinc/13/27/11/557132711.db2.gz PYFWXKMVHSLFOY-SFHVURJKSA-N 0 0 426.498 3.694 50 5 IHBARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000018006700 557154339 /nfs/dbraw/zinc/15/43/39/557154339.db2.gz SNEWQCQLUSJOIO-UHFFFAOYSA-N 0 0 428.464 3.825 50 5 IHBARN C[C@@H](OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000032950518 557236509 /nfs/dbraw/zinc/23/65/09/557236509.db2.gz NOVFJOYNNXTEIP-DLBZAZTESA-N 0 0 437.496 3.721 50 5 IHBARN Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1Cc1ccc(Cl)cc1 ZINC000018191177 557246315 /nfs/dbraw/zinc/24/63/15/557246315.db2.gz IFYIYWRBYIWAMI-UHFFFAOYSA-N 0 0 444.900 3.962 50 5 IHBARN CCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1c(C)cccn1c2=O ZINC000101155859 557257125 /nfs/dbraw/zinc/25/71/25/557257125.db2.gz SOENSQACYHCFMV-UHFFFAOYSA-N 0 0 449.942 3.821 50 5 IHBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2)C1 ZINC000014360648 557336320 /nfs/dbraw/zinc/33/63/20/557336320.db2.gz PDFZTIDPBCGJQE-HOTGVXAUSA-N 0 0 432.498 3.618 50 5 IHBARN CC[C@@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C1CCOCC1 ZINC000072307290 557347149 /nfs/dbraw/zinc/34/71/49/557347149.db2.gz FCVPYSXXYSQNFP-GOSISDBHSA-N 0 0 425.551 3.777 50 5 IHBARN Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737519 557379965 /nfs/dbraw/zinc/37/99/65/557379965.db2.gz KQVZEZIPDVBIAL-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN COc1cc(COC(=O)c2cccc(NC(=O)C3CC3)c2)c([N+](=O)[O-])cc1OC(F)F ZINC000025030425 557845908 /nfs/dbraw/zinc/84/59/08/557845908.db2.gz GLHRNHBEMIOGHK-UHFFFAOYSA-N 0 0 436.367 3.910 50 5 IHBARN COc1ccc(C2=N/C(=C/c3ccc(Sc4nccn4C)c([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000034696737 557849170 /nfs/dbraw/zinc/84/91/70/557849170.db2.gz WNYCKDXGWGPWIL-LFIBNONCSA-N 0 0 436.449 3.833 50 5 IHBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1 ZINC000001171789 562920761 /nfs/dbraw/zinc/92/07/61/562920761.db2.gz CCMLDUCVSHHHDQ-UHFFFAOYSA-N 0 0 431.514 3.865 50 5 IHBARN O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000002463949 562928103 /nfs/dbraw/zinc/92/81/03/562928103.db2.gz ILECNSXOIJSCDA-UHFFFAOYSA-N 0 0 442.229 3.996 50 5 IHBARN COC(=O)c1ccccc1S(=O)(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21 ZINC000004108402 562941969 /nfs/dbraw/zinc/94/19/69/562941969.db2.gz OVICVWWKZCLQPQ-UHFFFAOYSA-N 0 0 440.433 3.883 50 5 aggregator IHBARN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1 ZINC000008683847 562962091 /nfs/dbraw/zinc/96/20/91/562962091.db2.gz FGGDZFBTYVVUEF-UHFFFAOYSA-N 0 0 433.829 3.811 50 5 IHBARN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 ZINC000066252280 563160217 /nfs/dbraw/zinc/16/02/17/563160217.db2.gz ZXSGSFMORAILEY-HNNXBMFYSA-N 0 0 436.346 3.730 50 5 IHBARN Cc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000975930 568647183 /nfs/dbraw/zinc/64/71/83/568647183.db2.gz PHCDDYGCLRBCKK-KRWDZBQOSA-N 0 0 445.273 3.932 50 5 IHBARN Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000000990373 568648326 /nfs/dbraw/zinc/64/83/26/568648326.db2.gz CFKWYTPMTIGOFV-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000001129629 568661276 /nfs/dbraw/zinc/66/12/76/568661276.db2.gz DYRKMBYAGFNBTK-GFCCVEGCSA-N 0 0 449.916 3.960 50 5 IHBARN CCOc1cc(CO)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001139025 568661769 /nfs/dbraw/zinc/66/17/69/568661769.db2.gz DCAVJVZNSXDANK-UHFFFAOYSA-N 0 0 429.210 3.669 50 5 IHBARN CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001138929 568661905 /nfs/dbraw/zinc/66/19/05/568661905.db2.gz ZXKYMZKZKIKZMF-UHFFFAOYSA-N 0 0 425.466 3.813 50 5 IHBARN CS(=O)(=O)c1ccc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000001151482 568662426 /nfs/dbraw/zinc/66/24/26/568662426.db2.gz VZGWZYDXSRVYSY-UHFFFAOYSA-N 0 0 434.417 3.748 50 5 IHBARN CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001158246 568662565 /nfs/dbraw/zinc/66/25/65/568662565.db2.gz GXXWDIACJIWQAI-GOSISDBHSA-N 0 0 430.848 3.914 50 5 IHBARN Cc1ccc(C2=N/C(=C\c3ccccc3I)C(=O)O2)cc1[N+](=O)[O-] ZINC000015135272 568664168 /nfs/dbraw/zinc/66/41/68/568664168.db2.gz NFNTUHDCFURQNL-ZSOIEALJSA-N 0 0 434.189 3.852 50 5 IHBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2s1)NC1CC1 ZINC000003664919 568753640 /nfs/dbraw/zinc/75/36/40/568753640.db2.gz LMFBGKCCLKVACC-UHFFFAOYSA-N 0 0 428.495 3.828 50 5 IHBARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000137393474 568821873 /nfs/dbraw/zinc/82/18/73/568821873.db2.gz SJZVHCSHLUOAHU-FDFHNCONSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)n1 ZINC000015838366 568844484 /nfs/dbraw/zinc/84/44/84/568844484.db2.gz QEMINAQGCCCQEE-UHFFFAOYSA-N 0 0 434.456 3.526 50 5 IHBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000016319185 568876884 /nfs/dbraw/zinc/87/68/84/568876884.db2.gz UWBFNXPKVGGZPF-HNNXBMFYSA-N 0 0 437.452 3.649 50 5 IHBARN Cc1ccccc1-c1nc2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1 ZINC000026533650 568880100 /nfs/dbraw/zinc/88/01/00/568880100.db2.gz OIFBRKRTRXGTJG-XDHOZWIPSA-N 0 0 430.445 3.842 50 5 IHBARN CCOC(=O)c1sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000001903815 568918170 /nfs/dbraw/zinc/91/81/70/568918170.db2.gz NHVMQSGKDPAWIB-MDZDMXLPSA-N 0 0 432.454 3.970 50 5 IHBARN COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000089481769 568926771 /nfs/dbraw/zinc/92/67/71/568926771.db2.gz DEVTUKQUASHTOF-UHFFFAOYSA-N 0 0 449.419 3.651 50 5 IHBARN COCCCNC(=O)[C@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792110 568927100 /nfs/dbraw/zinc/92/71/00/568927100.db2.gz FJXGRLJGYJIRAI-HNNXBMFYSA-N 0 0 429.476 3.512 50 5 biogenic IHBARN C[C@H](C(=O)N[C@@H](c1cccs1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000026940006 568927576 /nfs/dbraw/zinc/92/75/76/568927576.db2.gz NBIYWIALKXRTFU-BFUOFWGJSA-N 0 0 435.461 3.547 50 5 IHBARN NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000036654293 569130280 /nfs/dbraw/zinc/13/02/80/569130280.db2.gz GGBJAHBDTAMPEZ-QGZVFWFLSA-N 0 0 442.825 3.616 50 5 IHBARN O=C(COc1ccccc1C(F)(F)F)OCC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000065623994 569140391 /nfs/dbraw/zinc/14/03/91/569140391.db2.gz BOAXKUFWMNBXCS-UHFFFAOYSA-N 0 0 439.390 3.847 50 5 IHBARN C[C@@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013572767 569155659 /nfs/dbraw/zinc/15/56/59/569155659.db2.gz QKSFQNZNHONZEP-SECBINFHSA-N 0 0 427.471 3.504 50 5 IHBARN CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)ccc21 ZINC000016817715 569162379 /nfs/dbraw/zinc/16/23/79/569162379.db2.gz YDJWWZKYDSNZBJ-ZDUSSCGKSA-N 0 0 437.452 3.506 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1c(Cl)cccc1Cl ZINC000089768053 569162460 /nfs/dbraw/zinc/16/24/60/569162460.db2.gz QNFMQARCJNBNBJ-UHFFFAOYSA-N 0 0 447.296 3.502 50 5 IHBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1CC(C)C ZINC000002258051 569215355 /nfs/dbraw/zinc/21/53/55/569215355.db2.gz INMBAKVBTPWOMX-UHFFFAOYSA-N 0 0 427.464 3.977 50 5 IHBARN CC(C)CCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008769576 569290304 /nfs/dbraw/zinc/29/03/04/569290304.db2.gz WVURHXBQJVJIRJ-QPPBQGQZSA-N 0 0 446.507 3.807 50 5 IHBARN COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc4c(c3c2)CCCC4)cc1[N+](=O)[O-] ZINC000008833779 569291033 /nfs/dbraw/zinc/29/10/33/569291033.db2.gz UNEGLQOSQUNMSJ-UHFFFAOYSA-N 0 0 444.465 3.970 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1Cl ZINC000008989893 569292717 /nfs/dbraw/zinc/29/27/17/569292717.db2.gz IJFPCLGMNUPHSQ-UHFFFAOYSA-N 0 0 435.845 3.572 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000027745691 569295350 /nfs/dbraw/zinc/29/53/50/569295350.db2.gz MLRZWLHNIGBDEB-MRXNPFEDSA-N 0 0 443.308 3.731 50 5 IHBARN Cc1ccc(N2C[C@@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-] ZINC000009591755 569297299 /nfs/dbraw/zinc/29/72/99/569297299.db2.gz FOWLIEXOXJAWKX-AWEZNQCLSA-N 0 0 433.258 3.762 50 5 IHBARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009664217 569297536 /nfs/dbraw/zinc/29/75/36/569297536.db2.gz AVVZHCDBCCIGJC-UHFFFAOYSA-N 0 0 427.486 3.536 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000009720827 569297827 /nfs/dbraw/zinc/29/78/27/569297827.db2.gz OTKOIYOFJFKADH-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 ZINC000009891911 569298372 /nfs/dbraw/zinc/29/83/72/569298372.db2.gz CBFRFRTUWROWMA-UHFFFAOYSA-N 0 0 438.528 3.946 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 ZINC000009933443 569298550 /nfs/dbraw/zinc/29/85/50/569298550.db2.gz UKGMMAKTHWUPPX-QFIPXVFZSA-N 0 0 435.524 3.928 50 5 IHBARN COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000010233097 569299428 /nfs/dbraw/zinc/29/94/28/569299428.db2.gz IBXCQKBKZZMRHN-GOSISDBHSA-N 0 0 428.828 3.855 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000011582549 569302580 /nfs/dbraw/zinc/30/25/80/569302580.db2.gz QMIFMAOWVCPMSZ-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002449102 569304681 /nfs/dbraw/zinc/30/46/81/569304681.db2.gz KFNHJAKPQKNFGA-UHFFFAOYSA-N 0 0 427.464 3.789 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1[N+](=O)[O-] ZINC000012992993 569305989 /nfs/dbraw/zinc/30/59/89/569305989.db2.gz PGCKSLQNRMMELE-ZDUSSCGKSA-N 0 0 433.511 3.781 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1[N+](=O)[O-] ZINC000013112972 569310126 /nfs/dbraw/zinc/31/01/26/569310126.db2.gz QLYOWCNYIFPFJE-GASCZTMLSA-N 0 0 447.513 3.522 50 5 IHBARN O=C(Cn1cc([N+](=O)[O-])cc(Br)c1=O)N(Cc1ccccc1)c1ccccc1 ZINC000079071408 569324583 /nfs/dbraw/zinc/32/45/83/569324583.db2.gz NLEFTHZXUGMUFV-UHFFFAOYSA-N 0 0 442.269 3.752 50 5 IHBARN O=C(CCNc1ccccc1[N+](=O)[O-])Nc1cc(Br)cnc1Br ZINC000079110680 569326206 /nfs/dbraw/zinc/32/62/06/569326206.db2.gz LTGMVBJPDVUIAF-UHFFFAOYSA-N 0 0 444.083 3.956 50 5 IHBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1)CCC3 ZINC000020152574 569353424 /nfs/dbraw/zinc/35/34/24/569353424.db2.gz BMUJJWANJGOOTA-UHFFFAOYSA-N 0 0 433.489 3.718 50 5 IHBARN COc1ccc2nc3oc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3cc2c1 ZINC000020210008 569355990 /nfs/dbraw/zinc/35/59/90/569355990.db2.gz YBSCHGBEAHRDMU-UHFFFAOYSA-N 0 0 432.436 3.860 50 5 IHBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C3CC3)CC2)n1 ZINC000096317120 569393136 /nfs/dbraw/zinc/39/31/36/569393136.db2.gz UXIDFMBWLUAUCZ-MRXNPFEDSA-N 0 0 437.544 3.856 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCCO[C@@H]1CCCCO1 ZINC000225534878 569403746 /nfs/dbraw/zinc/40/37/46/569403746.db2.gz BCXWMCAQDXXNCF-HXUWFJFHSA-N 0 0 441.550 3.505 50 5 IHBARN CCOc1c(O)ccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-] ZINC000002744400 569419884 /nfs/dbraw/zinc/41/98/84/569419884.db2.gz OHVQIOCIJLSKJN-KRWDZBQOSA-N 0 0 427.442 3.776 50 5 IHBARN Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000028810910 569421345 /nfs/dbraw/zinc/42/13/45/569421345.db2.gz YNRKPUPNSOPGLL-UHFFFAOYSA-N 0 0 426.347 3.873 50 5 IHBARN COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002800636 569422351 /nfs/dbraw/zinc/42/23/51/569422351.db2.gz UXUPRCSMKFICIL-MRXNPFEDSA-N 0 0 428.319 3.834 50 5 IHBARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nn12 ZINC000002875375 569423866 /nfs/dbraw/zinc/42/38/66/569423866.db2.gz BYGUUPQKYXZVKT-UHFFFAOYSA-N 0 0 438.469 3.649 50 5 IHBARN CC(C)C(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C ZINC000002931235 569426129 /nfs/dbraw/zinc/42/61/29/569426129.db2.gz FCWMDAJRYKQQPO-UHFFFAOYSA-N 0 0 433.530 3.587 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 ZINC000226983732 569430410 /nfs/dbraw/zinc/43/04/10/569430410.db2.gz SCCPQDAGFFQDBE-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002980455 569433704 /nfs/dbraw/zinc/43/37/04/569433704.db2.gz DTFKSASOLJARGT-QFIPXVFZSA-N 0 0 446.459 3.670 50 5 IHBARN CC(C)N(C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000057456089 569435355 /nfs/dbraw/zinc/43/53/55/569435355.db2.gz LQTOEXNWUFCNFO-UHFFFAOYSA-N 0 0 433.512 3.707 50 5 IHBARN CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003135800 569440795 /nfs/dbraw/zinc/44/07/95/569440795.db2.gz GMLHUKOTIJYIOG-UHFFFAOYSA-N 0 0 445.431 3.894 50 5 IHBARN CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000058083012 569446864 /nfs/dbraw/zinc/44/68/64/569446864.db2.gz QTSMBZFJLKTVFY-UHFFFAOYSA-N 0 0 434.518 3.618 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 ZINC000058161751 569449199 /nfs/dbraw/zinc/44/91/99/569449199.db2.gz JTPRJOXLKOLADU-AWEZNQCLSA-N 0 0 444.513 3.598 50 5 IHBARN CN(C[C@@H]1CCCO1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000058224370 569450755 /nfs/dbraw/zinc/45/07/55/569450755.db2.gz VAIVHDFNOAWKTJ-ZDUSSCGKSA-N 0 0 425.894 3.664 50 5 IHBARN O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000058246273 569451545 /nfs/dbraw/zinc/45/15/45/569451545.db2.gz NFJDVUOUCNDOGZ-FQEVSTJZSA-N 0 0 437.456 3.960 50 5 IHBARN CCc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000008398247 569463198 /nfs/dbraw/zinc/46/31/98/569463198.db2.gz ZMJSTTVAZNXZOB-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN CC[C@H](C)N1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008739773 569472804 /nfs/dbraw/zinc/47/28/04/569472804.db2.gz LAUHQKWVWDBCBB-IUZBSBKLSA-N 0 0 432.480 3.560 50 5 IHBARN Cc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc1I ZINC000040040400 569483466 /nfs/dbraw/zinc/48/34/66/569483466.db2.gz DCIAPBPHVIYCBV-UHFFFAOYSA-N 0 0 425.226 3.949 50 5 IHBARN C[C@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@H](C)O1 ZINC000009067079 569499918 /nfs/dbraw/zinc/49/99/18/569499918.db2.gz FMFLTPRZTDLLPY-GJZGRUSLSA-N 0 0 430.482 3.539 50 5 IHBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000009117672 569503213 /nfs/dbraw/zinc/50/32/13/569503213.db2.gz PUFTWHYBFNHWFO-HNNXBMFYSA-N 0 0 447.513 3.917 50 5 IHBARN COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1 ZINC000009125153 569504613 /nfs/dbraw/zinc/50/46/13/569504613.db2.gz ZNNRNTHCYBEWLL-UHFFFAOYSA-N 0 0 442.501 3.828 50 5 IHBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)NC[C@H]1CCCO1 ZINC000009127397 569505176 /nfs/dbraw/zinc/50/51/76/569505176.db2.gz KJDAYXMBODUXRL-LJQANCHMSA-N 0 0 438.509 3.835 50 5 IHBARN O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000009318110 569522429 /nfs/dbraw/zinc/52/24/29/569522429.db2.gz FZIDYCWDTAQRQS-UHFFFAOYSA-N 0 0 447.241 3.591 50 5 IHBARN CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009349060 569524636 /nfs/dbraw/zinc/52/46/36/569524636.db2.gz GICDLUUOIUNHSU-LJQANCHMSA-N 0 0 444.513 3.690 50 5 IHBARN C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)c2C(N)=O)C1 ZINC000009414902 569532080 /nfs/dbraw/zinc/53/20/80/569532080.db2.gz DXEPUCYNJUVKEH-GFCCVEGCSA-N 0 0 428.514 3.733 50 5 IHBARN O=C(CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc32)C1=O)N1CCOCC1 ZINC000009463762 569537569 /nfs/dbraw/zinc/53/75/69/569537569.db2.gz LGUFAAMJPMNQAJ-STZFKDTASA-N 0 0 432.501 3.888 50 5 IHBARN Cc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000009578524 569548346 /nfs/dbraw/zinc/54/83/46/569548346.db2.gz JSCBZMZPCGFCBP-UHFFFAOYSA-N 0 0 448.508 3.606 50 5 IHBARN CC1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000009581164 569549122 /nfs/dbraw/zinc/54/91/22/569549122.db2.gz KXHJLGWENMWQDF-UHFFFAOYSA-N 0 0 444.871 3.895 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc(F)ccc2F)cs1 ZINC000009640516 569555396 /nfs/dbraw/zinc/55/53/96/569555396.db2.gz LFFVOGJLFCGIPI-UHFFFAOYSA-N 0 0 432.408 3.755 50 5 IHBARN Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])ccc12 ZINC000009713915 569562740 /nfs/dbraw/zinc/56/27/40/569562740.db2.gz CHRVLQJISGTZCJ-UHFFFAOYSA-N 0 0 430.438 3.586 50 5 IHBARN Cc1nc2c3ccccc3n3c(CCCC(=O)NCc4ccc(Cl)cc4)nnc3n2n1 ZINC000009860200 569571802 /nfs/dbraw/zinc/57/18/02/569571802.db2.gz WBIMQNBBAQZKDR-UHFFFAOYSA-N 0 0 433.903 3.526 50 5 IHBARN Cc1ccccc1C(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009891978 569572973 /nfs/dbraw/zinc/57/29/73/569572973.db2.gz ISBJPYBVRCUFFI-UHFFFAOYSA-N 0 0 438.362 3.793 50 5 IHBARN CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000009961152 569575591 /nfs/dbraw/zinc/57/55/91/569575591.db2.gz ITMMHXHCJYDNKE-NSHDSACASA-N 0 0 444.918 3.553 50 5 IHBARN CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1[N+](=O)[O-] ZINC000010154520 569578189 /nfs/dbraw/zinc/57/81/89/569578189.db2.gz RHZIYELDPKOJTD-AWEZNQCLSA-N 0 0 444.509 3.865 50 5 IHBARN CC(C)c1ccc([C@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296604 569580577 /nfs/dbraw/zinc/58/05/77/569580577.db2.gz MQRRYLSNWWNCDS-IBGZPJMESA-N 0 0 430.428 3.562 50 5 IHBARN C[C@@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(-c2ccccc2)cc1 ZINC000010387193 569581823 /nfs/dbraw/zinc/58/18/23/569581823.db2.gz ZQMZHMGLCHGPRI-OAHLLOKOSA-N 0 0 429.432 3.735 50 5 IHBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1OC ZINC000002999569 569584422 /nfs/dbraw/zinc/58/44/22/569584422.db2.gz XIAKSLYPXWYNPH-UHFFFAOYSA-N 0 0 444.494 3.862 50 5 IHBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)Nc1ccccc1OC(F)F ZINC000009539401 132233389 /nfs/dbraw/zinc/23/33/89/132233389.db2.gz VPUTYEREABFRLB-UHFFFAOYSA-N 0 0 449.410 3.982 50 5 IHBARN O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009716500 132241159 /nfs/dbraw/zinc/24/11/59/132241159.db2.gz KHSQQRWUAZHYMR-UHFFFAOYSA-N 0 0 435.436 3.518 50 5 IHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 ZINC000004121232 132270222 /nfs/dbraw/zinc/27/02/22/132270222.db2.gz OWBXIWDNASXEAK-UHFFFAOYSA-N 0 0 430.892 3.949 50 5 IHBARN O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000009273405 132312105 /nfs/dbraw/zinc/31/21/05/132312105.db2.gz BLGFHWFDAHQYGL-XDHOZWIPSA-N 0 0 443.456 3.807 50 5 IHBARN Cc1cc(C)cc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000009290893 132312742 /nfs/dbraw/zinc/31/27/42/132312742.db2.gz OSBHQHWGRIJUAT-UHFFFAOYSA-N 0 0 437.418 3.958 50 5 IHBARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009508733 132319805 /nfs/dbraw/zinc/31/98/05/132319805.db2.gz LGMXDZILTJKRSV-VAWYXSNFSA-N 0 0 449.486 3.898 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000009510260 132319972 /nfs/dbraw/zinc/31/99/72/132319972.db2.gz MKXLBKKEFXDGLZ-JXMROGBWSA-N 0 0 441.484 3.881 50 5 IHBARN Cc1cc(C)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 ZINC000009805325 132329322 /nfs/dbraw/zinc/32/93/22/132329322.db2.gz POZKXWQSJLKTSY-UHFFFAOYSA-N 0 0 432.933 3.702 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C[C@H]2C)cc1 ZINC000013880620 132355182 /nfs/dbraw/zinc/35/51/82/132355182.db2.gz YENXLBHLDOFNFN-CQSZACIVSA-N 0 0 443.447 3.821 50 5 IHBARN CCc1nc2sc(C)c(C)c2c(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000035866860 522535697 /nfs/dbraw/zinc/53/56/97/522535697.db2.gz MQBXGQOVAOOIAP-UHFFFAOYSA-N 0 0 425.514 3.741 50 5 IHBARN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)Nc4cccc([N+](=O)[O-])c4C)C3)n2)cc1 ZINC000020530657 523297271 /nfs/dbraw/zinc/29/72/71/523297271.db2.gz GNNKYBGBLWVNJY-MRXNPFEDSA-N 0 0 437.456 3.817 50 5 IHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]23)cc1OC ZINC000035894413 523967996 /nfs/dbraw/zinc/96/79/96/523967996.db2.gz QAKIOOFXGKYEAV-PZJWPPBQSA-N 0 0 439.512 3.502 50 5 IHBARN Cc1cc(C)c(NC(=O)CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 ZINC000012523186 524288248 /nfs/dbraw/zinc/28/82/48/524288248.db2.gz WXJGXIAAXWKLKZ-UHFFFAOYSA-N 0 0 445.419 3.864 50 5 IHBARN COc1ccc(NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1Cc1ccccc1 ZINC000012907201 524637680 /nfs/dbraw/zinc/63/76/80/524637680.db2.gz IXRDROQDVUGNMV-UHFFFAOYSA-N 0 0 440.477 3.850 50 5 IHBARN Cc1ccc(N2C[C@H](C(=O)O[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2=O)cc1 ZINC000012776784 524985970 /nfs/dbraw/zinc/98/59/70/524985970.db2.gz ZEPQVHAWQCAZJS-GDBMZVCRSA-N 0 0 436.424 3.611 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1 ZINC000021941035 525894197 /nfs/dbraw/zinc/89/41/97/525894197.db2.gz HXTKFJPLLWFTCD-OAHLLOKOSA-N 0 0 429.448 3.538 50 5 IHBARN CSc1ccc(C(=O)OCc2cc(=O)n3c4ccccc4sc3n2)cc1[N+](=O)[O-] ZINC000012694229 525973254 /nfs/dbraw/zinc/97/32/54/525973254.db2.gz KPHYAZMGCDPQGZ-UHFFFAOYSA-N 0 0 427.463 3.896 50 5 IHBARN Cc1nn(CC(=O)O[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000021751701 526268900 /nfs/dbraw/zinc/26/89/00/526268900.db2.gz LKOAFBPMXWCQCP-JOCHJYFZSA-N 0 0 436.468 3.948 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000012694476 526506289 /nfs/dbraw/zinc/50/62/89/526506289.db2.gz WAVJUJDXQQXYMM-UHFFFAOYSA-N 0 0 432.408 3.755 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccncc2)no1)CCc1ccccc1 ZINC000036000455 526776848 /nfs/dbraw/zinc/77/68/48/526776848.db2.gz UNMGDHRKAULSMT-UHFFFAOYSA-N 0 0 443.463 3.967 50 5 IHBARN Cc1occc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1 ZINC000019637989 526799004 /nfs/dbraw/zinc/79/90/04/526799004.db2.gz BIQQICOXLRCENH-INIZCTEOSA-N 0 0 443.485 3.665 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000021315259 526969180 /nfs/dbraw/zinc/96/91/80/526969180.db2.gz QJSAIZGQPYCULI-OAHLLOKOSA-N 0 0 443.765 3.933 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCO[C@H](c2ccccc2)C1 ZINC000023888430 527340294 /nfs/dbraw/zinc/34/02/94/527340294.db2.gz JYRSPEYUVDSKBA-QFIPXVFZSA-N 0 0 445.541 3.737 50 5 IHBARN O=C(NCCCN1CCOCC1)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000020664067 527671899 /nfs/dbraw/zinc/67/18/99/527671899.db2.gz NUHBFIYRNDXOBB-UHFFFAOYSA-N 0 0 435.933 3.852 50 5 IHBARN O=C(OCc1csc(Nc2ccccc2)n1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000032824101 556408778 /nfs/dbraw/zinc/40/87/78/556408778.db2.gz SIIYILZOTXEZIY-UHFFFAOYSA-N 0 0 440.481 3.989 50 5 IHBARN Cc1ccc(-c2csc3ncn(C[C@H](O)COc4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 ZINC000032854225 556432370 /nfs/dbraw/zinc/43/23/70/556432370.db2.gz QRCOWNZEKYRHER-KRWDZBQOSA-N 0 0 437.477 3.782 50 5 IHBARN CCOC(=O)c1c(NC(=O)c2ccc(NCCCO)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000004420448 556507526 /nfs/dbraw/zinc/50/75/26/556507526.db2.gz NXGLGDSRQNHYGL-UHFFFAOYSA-N 0 0 447.513 3.758 50 5 IHBARN CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1 ZINC000016031990 556576841 /nfs/dbraw/zinc/57/68/41/556576841.db2.gz ALPYWRNRHTUSGX-OAHLLOKOSA-N 0 0 425.869 3.878 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc3ccccc3n3cnnc23)CC1 ZINC000016426094 556606496 /nfs/dbraw/zinc/60/64/96/556606496.db2.gz UKYRRHIBJGBQAD-UHFFFAOYSA-N 0 0 443.389 3.531 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(Cc2ccccc2F)CC1 ZINC000024256889 556696611 /nfs/dbraw/zinc/69/66/11/556696611.db2.gz MTKJDDASCWCJGO-UHFFFAOYSA-N 0 0 429.495 3.638 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000013776282 556729451 /nfs/dbraw/zinc/72/94/51/556729451.db2.gz LYHURZVPPLFWJW-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000010795880 557027380 /nfs/dbraw/zinc/02/73/80/557027380.db2.gz FIYUHHMCMLWPHL-BIPYJSMBSA-N 0 0 434.832 3.849 50 5 IHBARN Cc1cc2c(o1)CC(C)(C)C[C@@H]2Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000048265390 557050747 /nfs/dbraw/zinc/05/07/47/557050747.db2.gz IRLKLUOKJQMGRR-SFHVURJKSA-N 0 0 449.529 3.643 50 5 IHBARN CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000018005043 557143093 /nfs/dbraw/zinc/14/30/93/557143093.db2.gz MITGKAJNOKIKAL-SFHVURJKSA-N 0 0 425.485 3.887 50 5 IHBARN CC[C@H](C)n1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100826813 557189773 /nfs/dbraw/zinc/18/97/73/557189773.db2.gz PGCSIHZQCCKTGG-INIZCTEOSA-N 0 0 436.537 3.549 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018099609 557236939 /nfs/dbraw/zinc/23/69/39/557236939.db2.gz MXBNLMMPMIDQOU-VSKRKVRLSA-N 0 0 429.432 3.954 50 5 IHBARN CCCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000101094637 557253928 /nfs/dbraw/zinc/25/39/28/557253928.db2.gz IPRANZHRNILKMF-UHFFFAOYSA-N 0 0 429.816 3.597 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1 ZINC000000831346 557278122 /nfs/dbraw/zinc/27/81/22/557278122.db2.gz XBPGUURRELRASO-OAHLLOKOSA-N 0 0 429.317 3.794 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)c(C)c1 ZINC000101344644 557279533 /nfs/dbraw/zinc/27/95/33/557279533.db2.gz UZMHWRCYDRIPMH-JTHBVZDNSA-N 0 0 440.459 3.994 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)c(C)c1 ZINC000101344643 557279548 /nfs/dbraw/zinc/27/95/48/557279548.db2.gz UZMHWRCYDRIPMH-GMAHTHKFSA-N 0 0 440.459 3.994 50 5 IHBARN O=C(c1cc(C(=O)N2CCc3ccccc3C2)cc([N+](=O)[O-])c1)N1CCc2ccccc2C1 ZINC000000831516 557304295 /nfs/dbraw/zinc/30/42/95/557304295.db2.gz ZIQSVHVJAVXOFY-UHFFFAOYSA-N 0 0 441.487 3.992 50 5 IHBARN Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)c1C ZINC000014126296 557307086 /nfs/dbraw/zinc/30/70/86/557307086.db2.gz QMWPVBGWEYGCGM-UHFFFAOYSA-N 0 0 427.486 3.650 50 5 IHBARN CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])o1 ZINC000014152369 557310113 /nfs/dbraw/zinc/31/01/13/557310113.db2.gz HWDXJLYBWDVIKB-UHFFFAOYSA-N 0 0 430.442 3.783 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102730196 557370961 /nfs/dbraw/zinc/37/09/61/557370961.db2.gz WHVDSSFOLVXIRF-PCCBWWKXSA-N 0 0 433.395 3.785 50 5 IHBARN CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000102744559 557377380 /nfs/dbraw/zinc/37/73/80/557377380.db2.gz BBKFFGRMKCMOQT-BUXKBTBVSA-N 0 0 444.513 3.648 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000103617034 557439267 /nfs/dbraw/zinc/43/92/67/557439267.db2.gz NAITYWUJYVPUTD-RBBKRZOGSA-N 0 0 426.432 3.686 50 5 IHBARN Cc1cc(N2CCN([C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)nc(C(C)C)n1 ZINC000015032946 568632912 /nfs/dbraw/zinc/63/29/12/568632912.db2.gz WHHGCQWOKZMFHM-MRXNPFEDSA-N 0 0 437.504 3.750 50 5 IHBARN CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)cc(Br)cc2Br)n1 ZINC000001002195 568650743 /nfs/dbraw/zinc/65/07/43/568650743.db2.gz ANTLLOFJTWUGRR-UHFFFAOYSA-N 0 0 436.035 3.728 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl ZINC000001115606 568659507 /nfs/dbraw/zinc/65/95/07/568659507.db2.gz VIYLDGDZSUZAAN-UHFFFAOYSA-N 0 0 432.285 3.713 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000001139249 568662187 /nfs/dbraw/zinc/66/21/87/568662187.db2.gz KBTAAGSCPHMJJU-UHFFFAOYSA-N 0 0 431.514 3.885 50 5 IHBARN Cc1ccc(C2=N/C(=C\c3ccc(I)cc3)C(=O)O2)cc1[N+](=O)[O-] ZINC000015135273 568664166 /nfs/dbraw/zinc/66/41/66/568664166.db2.gz GSRCHNJLLRYYCE-ZSOIEALJSA-N 0 0 434.189 3.852 50 5 IHBARN CCN(CC)C(=O)Nc1ccc([C@H](C)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000084770987 568801083 /nfs/dbraw/zinc/80/10/83/568801083.db2.gz ADSKJLXOZDAQRQ-HNNXBMFYSA-N 0 0 434.518 3.816 50 5 IHBARN C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000078985751 568877192 /nfs/dbraw/zinc/87/71/92/568877192.db2.gz AAOWRSPNCDUAHK-NDHGSNPTSA-N 0 0 425.304 3.928 50 5 IHBARN COc1ccc2c3nccc4c5cc(OCC(=O)OC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792272 568927174 /nfs/dbraw/zinc/92/71/74/568927174.db2.gz HBMGAVOOMMISLN-UHFFFAOYSA-N 0 0 446.459 3.940 50 5 biogenic IHBARN COCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792111 568927190 /nfs/dbraw/zinc/92/71/90/568927190.db2.gz FJXGRLJGYJIRAI-OAHLLOKOSA-N 0 0 429.476 3.512 50 5 biogenic IHBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1ccncc1 ZINC000008792304 568927198 /nfs/dbraw/zinc/92/71/98/568927198.db2.gz IYQBAUYNJYMIPF-UHFFFAOYSA-N 0 0 434.455 3.682 50 5 biogenic IHBARN COC(=O)[C@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792269 568927212 /nfs/dbraw/zinc/92/72/12/568927212.db2.gz NPVAXRKQRKGLEE-LBPRGKRZSA-N 0 0 432.432 3.549 50 5 biogenic IHBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000002068067 568941207 /nfs/dbraw/zinc/94/12/07/568941207.db2.gz HYVQEPMHDQNMJO-UHFFFAOYSA-N 0 0 449.375 3.795 50 5 IHBARN CC1=Nc2nnnn2[C@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000036067926 568945283 /nfs/dbraw/zinc/94/52/83/568945283.db2.gz PETDXQJVMLUHAJ-LCPZFUNLSA-N 0 0 440.504 3.874 50 5 IHBARN Cc1ccccc1OC[C@@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160714 568967463 /nfs/dbraw/zinc/96/74/63/568967463.db2.gz OBDXVBRZIIMVHH-ICSRJNTNSA-N 0 0 426.473 3.680 50 5 IHBARN COc1ccc(-c2nc3c4ccccc4n(Cc4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1 ZINC000065534924 569139500 /nfs/dbraw/zinc/13/95/00/569139500.db2.gz MBFWLZCLXMBSMX-UHFFFAOYSA-N 0 0 427.420 3.676 50 5 IHBARN COc1cccc(Oc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H](C)C3)ncn2)c1 ZINC000037342154 569149015 /nfs/dbraw/zinc/14/90/15/569149015.db2.gz LTEOJAWCSRFHRB-INIZCTEOSA-N 0 0 449.467 3.537 50 5 IHBARN O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1 ZINC000010218313 569153496 /nfs/dbraw/zinc/15/34/96/569153496.db2.gz LWNUACZWHYZFRL-UHFFFAOYSA-N 0 0 437.524 3.972 50 5 IHBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc21 ZINC000010218476 569153502 /nfs/dbraw/zinc/15/35/02/569153502.db2.gz CISCGUYFVPSSDT-UHFFFAOYSA-N 0 0 449.510 3.714 50 5 IHBARN Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)ncn1 ZINC000037356027 569166574 /nfs/dbraw/zinc/16/65/74/569166574.db2.gz PEJAQEUJLMFCCD-UHFFFAOYSA-N 0 0 437.431 3.587 50 5 IHBARN CC[C@@H](C)N1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000017057614 569172189 /nfs/dbraw/zinc/17/21/89/569172189.db2.gz LAUHQKWVWDBCBB-HCVAFPHWSA-N 0 0 432.480 3.560 50 5 IHBARN C[C@@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356626 569172286 /nfs/dbraw/zinc/17/22/86/569172286.db2.gz LIEKOEOEKWMQRD-OAHLLOKOSA-N 0 0 437.431 3.667 50 5 IHBARN COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Cn1ccc([N+](=O)[O-])n1 ZINC000017101344 569173910 /nfs/dbraw/zinc/17/39/10/569173910.db2.gz PGMIBNOYPDAVAI-UHFFFAOYSA-N 0 0 437.481 3.692 50 5 IHBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(CCc1ccccc1)c2=O ZINC000002210807 569201071 /nfs/dbraw/zinc/20/10/71/569201071.db2.gz GYASLDHDRJVWFE-UHFFFAOYSA-N 0 0 427.508 3.882 50 5 IHBARN COc1ccc(Oc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)[C@H](C)C3)ncn2)cc1 ZINC000037623588 569203326 /nfs/dbraw/zinc/20/33/26/569203326.db2.gz HFQQXBLRFUOGOY-MRXNPFEDSA-N 0 0 449.467 3.537 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1 ZINC000241653339 569203402 /nfs/dbraw/zinc/20/34/02/569203402.db2.gz PUHYDEUYLPJYDX-IRLDBZIGSA-N 0 0 445.541 3.958 50 5 IHBARN Cc1csc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)n1 ZINC000019892903 569257039 /nfs/dbraw/zinc/25/70/39/569257039.db2.gz PDJOZEPXKWQUIM-SFHVURJKSA-N 0 0 440.481 3.836 50 5 IHBARN COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000027527519 569263175 /nfs/dbraw/zinc/26/31/75/569263175.db2.gz PMMWJFHCJNHIPC-SDNWHVSQSA-N 0 0 442.431 3.764 50 5 IHBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nn1c(=O)c2ccccc2nc1-c1ccc(F)cc1 ZINC000027528406 569263581 /nfs/dbraw/zinc/26/35/81/569263581.db2.gz JGVUEXKJZXHEDG-MDWZMJQESA-N 0 0 430.395 3.894 50 5 IHBARN Cc1c2cc(Cl)c(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2oc(=O)c1C[C@@H](C)O ZINC000002321565 569274161 /nfs/dbraw/zinc/27/41/61/569274161.db2.gz FNCROCYTQOOKLG-LLVKDONJSA-N 0 0 446.843 3.604 50 5 IHBARN COc1cc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CC(C)C)cc(OC)c1OC ZINC000002328136 569274458 /nfs/dbraw/zinc/27/44/58/569274458.db2.gz AOVSOIROQBUTQE-UHFFFAOYSA-N 0 0 449.507 3.597 50 5 IHBARN Cc1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1C ZINC000009355149 569295716 /nfs/dbraw/zinc/29/57/16/569295716.db2.gz JENLOFBIXPYQEP-UHFFFAOYSA-N 0 0 437.418 3.958 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000009553955 569297211 /nfs/dbraw/zinc/29/72/11/569297211.db2.gz GLEFNFCANRHTCP-UHFFFAOYSA-N 0 0 441.893 3.540 50 5 IHBARN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(C)c1 ZINC000009668135 569297539 /nfs/dbraw/zinc/29/75/39/569297539.db2.gz PPKGKWAWXIGHAF-UHFFFAOYSA-N 0 0 432.933 3.702 50 5 IHBARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)CC1=O ZINC000010461908 569300236 /nfs/dbraw/zinc/30/02/36/569300236.db2.gz SQGNKWNOMCHVLD-KRWDZBQOSA-N 0 0 438.484 3.743 50 5 IHBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002428461 569302762 /nfs/dbraw/zinc/30/27/62/569302762.db2.gz DDUOSEOSPVXIST-UHFFFAOYSA-N 0 0 427.464 3.790 50 5 IHBARN CCOCCCNC(=O)c1c(N)n(-c2ccc(C)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002433910 569303281 /nfs/dbraw/zinc/30/32/81/569303281.db2.gz HPJQITOUCAWQJN-UHFFFAOYSA-N 0 0 448.483 3.529 50 5 IHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013149442 569312007 /nfs/dbraw/zinc/31/20/07/569312007.db2.gz GRENCUFZAGUGGE-UHFFFAOYSA-N 0 0 442.449 3.648 50 5 IHBARN CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1[N+](=O)[O-] ZINC000078814968 569319285 /nfs/dbraw/zinc/31/92/85/569319285.db2.gz QEUKGNUYDSPAFU-UHFFFAOYSA-N 0 0 446.529 3.842 50 5 IHBARN COCCNc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1[N+](=O)[O-] ZINC000019421734 569319484 /nfs/dbraw/zinc/31/94/84/569319484.db2.gz VPBBHLVAIZTENK-UHFFFAOYSA-N 0 0 426.425 3.733 50 5 IHBARN Cc1cccc([N+](=O)[O-])c1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000095929418 569375150 /nfs/dbraw/zinc/37/51/50/569375150.db2.gz VMGHFEPARZEFKE-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN C[C@@H](CO)[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606711 569405449 /nfs/dbraw/zinc/40/54/49/569405449.db2.gz LSVLFQFREFZWBT-APPDUMDISA-N 0 0 443.319 3.542 50 5 IHBARN CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)CCCC2 ZINC000002617355 569410409 /nfs/dbraw/zinc/41/04/09/569410409.db2.gz ZLMBGSYFFOGQFV-NSHDSACASA-N 0 0 431.470 3.678 50 5 IHBARN CCOC(=O)C1=C(COc2ccc([N+](=O)[O-])cc2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000028631998 569415926 /nfs/dbraw/zinc/41/59/26/569415926.db2.gz HIVATAZMZDMLPI-HXUWFJFHSA-N 0 0 425.441 3.577 50 5 IHBARN O=C(c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)N1CCc2ccccc2C1 ZINC000002763749 569420690 /nfs/dbraw/zinc/42/06/90/569420690.db2.gz VSKLZJWZFBXJLZ-UHFFFAOYSA-N 0 0 441.285 3.801 50 5 IHBARN CCn1ncc(-c2ccnc3cc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)nn32)c1C ZINC000002798094 569422154 /nfs/dbraw/zinc/42/21/54/569422154.db2.gz CNNSKGPBBZKWEF-UHFFFAOYSA-N 0 0 425.836 3.735 50 5 IHBARN C[C@H](OC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)c1ccccc1 ZINC000002998601 569434951 /nfs/dbraw/zinc/43/49/51/569434951.db2.gz MPPHXVIYOZSQCH-AWEZNQCLSA-N 0 0 444.399 3.824 50 5 IHBARN CCN(CC)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000003000077 569434993 /nfs/dbraw/zinc/43/49/93/569434993.db2.gz DKRMDLOSOZRPTL-PDGQHHTCSA-N 0 0 446.301 3.997 50 5 IHBARN CCOc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057577060 569439938 /nfs/dbraw/zinc/43/99/38/569439938.db2.gz SHCQMLPIVRDWGA-KRWDZBQOSA-N 0 0 449.511 3.691 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)COc1ccc(Cl)cc1Cl ZINC000003234702 569442396 /nfs/dbraw/zinc/44/23/96/569442396.db2.gz NKOCDAJIMJKBTF-SNVBAGLBSA-N 0 0 443.239 3.859 50 5 IHBARN CS(=O)(=O)c1ccc(N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cc1[N+](=O)[O-] ZINC000058159659 569449112 /nfs/dbraw/zinc/44/91/12/569449112.db2.gz OVMVWYWSRAZDPR-AWEZNQCLSA-N 0 0 446.460 3.571 50 5 IHBARN Nn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccc(Cl)c1 ZINC000003399751 569449533 /nfs/dbraw/zinc/44/95/33/569449533.db2.gz QQNJMLSVKZEWAH-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2cccc(C)c2)n1C ZINC000003400226 569449610 /nfs/dbraw/zinc/44/96/10/569449610.db2.gz VMVJXXSCUPQUFN-CYBMUJFWSA-N 0 0 427.486 3.827 50 5 IHBARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000003418662 569450310 /nfs/dbraw/zinc/45/03/10/569450310.db2.gz SYCRUWQKULPPOY-HXUWFJFHSA-N 0 0 441.440 3.929 50 5 IHBARN COC(=O)/C=C/c1ccc(Oc2ccc(O[C@H]3CCCCNC3=O)cc2)c([N+](=O)[O-])c1 ZINC000058325940 569453058 /nfs/dbraw/zinc/45/30/58/569453058.db2.gz SCWAMYDTESEBDA-YLZBSDIZSA-N 0 0 426.425 3.621 50 5 IHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C1 ZINC000003610093 569454939 /nfs/dbraw/zinc/45/49/39/569454939.db2.gz ZYABPXPHNSENOH-ZDUSSCGKSA-N 0 0 437.905 3.921 50 5 IHBARN CC[C@@H](C)N1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008739772 569472759 /nfs/dbraw/zinc/47/27/59/569472759.db2.gz LAUHQKWVWDBCBB-ZTWLPKFNSA-N 0 0 432.480 3.560 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21 ZINC000008871092 569480723 /nfs/dbraw/zinc/48/07/23/569480723.db2.gz LBLYJMIYTVSABC-UHFFFAOYSA-N 0 0 448.483 3.849 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](C=Cc2cccc([N+](=O)[O-])c2)N3)C1 ZINC000008921166 569486785 /nfs/dbraw/zinc/48/67/85/569486785.db2.gz CMCJUFFUQMCGIU-MWWKQMNYSA-N 0 0 428.470 3.941 50 5 IHBARN Cc1c(Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)cccc1[N+](=O)[O-] ZINC000040116958 569489301 /nfs/dbraw/zinc/48/93/01/569489301.db2.gz GIWVHBSFRFYAHD-UHFFFAOYSA-N 0 0 429.358 3.866 50 5 IHBARN CC(C)(C)P(=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)(N1CCOCC1)N1CCOCC1 ZINC000009138613 569507208 /nfs/dbraw/zinc/50/72/08/569507208.db2.gz PRROPCKNNCRDOM-UHFFFAOYSA-N 0 0 441.425 3.629 50 5 IHBARN Cc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000009168260 569509180 /nfs/dbraw/zinc/50/91/80/569509180.db2.gz PKMGSXAHWGJXOZ-UHFFFAOYSA-N 0 0 429.432 3.582 50 5 IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000009289736 569519591 /nfs/dbraw/zinc/51/95/91/569519591.db2.gz DGDNQFKQKGSJEJ-AWEZNQCLSA-N 0 0 443.308 3.731 50 5 IHBARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc3ccc([N+](=O)[O-])cc3s1)CC2 ZINC000009331992 569523019 /nfs/dbraw/zinc/52/30/19/569523019.db2.gz TWRYVSSUCPUKDF-UHFFFAOYSA-N 0 0 445.522 3.899 50 5 IHBARN O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccc2)cs1 ZINC000009354430 569525032 /nfs/dbraw/zinc/52/50/32/569525032.db2.gz SVOFOYLBEXWHGX-UHFFFAOYSA-N 0 0 439.449 3.863 50 5 IHBARN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(c2cc(C)on2)C1=O ZINC000009357771 569525653 /nfs/dbraw/zinc/52/56/53/569525653.db2.gz ZJDXYCFPOPXYBV-IBGZPJMESA-N 0 0 433.376 3.756 50 5 IHBARN Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)c1 ZINC000009369117 569526745 /nfs/dbraw/zinc/52/67/45/569526745.db2.gz BKCXORSYXBKGSK-UHFFFAOYSA-N 0 0 429.483 3.738 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1F ZINC000009403862 569529533 /nfs/dbraw/zinc/52/95/33/569529533.db2.gz ZUMPMAVEBFSACA-JTQLQIEISA-N 0 0 429.326 3.735 50 5 IHBARN COc1ccc([C@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000009469259 569538794 /nfs/dbraw/zinc/53/87/94/569538794.db2.gz INXOYRANDPCCHD-KRWDZBQOSA-N 0 0 447.435 3.612 50 5 IHBARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009491763 569540476 /nfs/dbraw/zinc/54/04/76/569540476.db2.gz OIQMRLIUGXOAPP-LBPRGKRZSA-N 0 0 437.374 3.547 50 5 IHBARN O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009493059 569540691 /nfs/dbraw/zinc/54/06/91/569540691.db2.gz DETYQUCUNSAGEH-MRXNPFEDSA-N 0 0 434.832 3.602 50 5 IHBARN COc1ccc(C2=N/C(=C\c3ccc(Sc4nccn4C)c([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000009613444 569553043 /nfs/dbraw/zinc/55/30/43/569553043.db2.gz WNYCKDXGWGPWIL-WJDWOHSUSA-N 0 0 436.449 3.833 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1Cl ZINC000009639584 569555197 /nfs/dbraw/zinc/55/51/97/569555197.db2.gz WVSQFISZEAOQMC-UHFFFAOYSA-N 0 0 426.654 3.769 50 5 IHBARN CSCC[C@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 ZINC000009704684 569561446 /nfs/dbraw/zinc/56/14/46/569561446.db2.gz VUMTULLTVKRWBH-KRWDZBQOSA-N 0 0 436.497 3.881 50 5 IHBARN C[C@H]1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)co1 ZINC000009716507 569563185 /nfs/dbraw/zinc/56/31/85/569563185.db2.gz LSGURSRVEJFRJP-HNNXBMFYSA-N 0 0 435.436 3.517 50 5 IHBARN O=C(CSc1nnc(Cc2ccccc2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009737916 569564859 /nfs/dbraw/zinc/56/48/59/569564859.db2.gz FZMODBALJBLTFU-UHFFFAOYSA-N 0 0 434.481 3.621 50 5 IHBARN CS(=O)(=O)c1ccc(NCCNC(=O)c2ccccc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009932663 569573696 /nfs/dbraw/zinc/57/36/96/569573696.db2.gz XOUAXHJTXVAWLS-UHFFFAOYSA-N 0 0 439.493 3.507 50 5 IHBARN CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@H](C)C(C)C)cc1[N+](=O)[O-] ZINC000010154516 569578158 /nfs/dbraw/zinc/57/81/58/569578158.db2.gz RHZIYELDPKOJTD-CQSZACIVSA-N 0 0 444.509 3.865 50 5 IHBARN CC(C)(C)c1ccc([C@@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296608 569580571 /nfs/dbraw/zinc/58/05/71/569580571.db2.gz YNIIUECSXVYQNT-LJQANCHMSA-N 0 0 444.455 3.736 50 5 IHBARN CC(C)c1ccc([C@@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296600 569580574 /nfs/dbraw/zinc/58/05/74/569580574.db2.gz MQRRYLSNWWNCDS-LJQANCHMSA-N 0 0 430.428 3.562 50 5 IHBARN Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)cc1C ZINC000017207474 569584288 /nfs/dbraw/zinc/58/42/88/569584288.db2.gz OLXADRKCIAIKLU-UHFFFAOYSA-N 0 0 433.516 3.650 50 5 IHBARN COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000000638897 193866854 /nfs/dbraw/zinc/86/68/54/193866854.db2.gz RDIVKJAISSGCST-GZTJUZNOSA-N 0 0 432.392 3.888 50 5 IHBARN O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002965682 132259774 /nfs/dbraw/zinc/25/97/74/132259774.db2.gz BKGHSXFTIFZQCS-UHFFFAOYSA-N 0 0 436.874 3.603 50 5 IHBARN O=C(c1ccc(F)cc1F)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000003998681 132268518 /nfs/dbraw/zinc/26/85/18/132268518.db2.gz GIWZAVFLCTUBQC-UHFFFAOYSA-N 0 0 448.445 3.965 50 5 IHBARN O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000008441627 132282084 /nfs/dbraw/zinc/28/20/84/132282084.db2.gz OTQZAKGUDXAXOI-UHFFFAOYSA-N 0 0 445.317 3.894 50 5 IHBARN O=C(c1ccc(SCc2cccnc2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000008662260 132289474 /nfs/dbraw/zinc/28/94/74/132289474.db2.gz VZYVJQBRTHADFE-UHFFFAOYSA-N 0 0 435.509 3.640 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000008846778 132295878 /nfs/dbraw/zinc/29/58/78/132295878.db2.gz JTWMYISAEVAVMX-UHFFFAOYSA-N 0 0 430.313 3.721 50 5 IHBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009434620 132317503 /nfs/dbraw/zinc/31/75/03/132317503.db2.gz YBIZSJGNQKXMIU-GFCCVEGCSA-N 0 0 430.313 3.801 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000009509975 132319968 /nfs/dbraw/zinc/31/99/68/132319968.db2.gz QWDMSEBUTUXPHJ-UHFFFAOYSA-N 0 0 429.473 3.790 50 5 IHBARN CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000012806607 519820237 /nfs/dbraw/zinc/82/02/37/519820237.db2.gz LSIUBKTUHYJADC-SFHVURJKSA-N 0 0 446.301 3.701 50 5 IHBARN CCN(CC)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 ZINC000016115147 520440255 /nfs/dbraw/zinc/44/02/55/520440255.db2.gz NSEGUAHMULYGLF-QGOAFFKASA-N 0 0 446.301 3.997 50 5 IHBARN CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008690906 520625883 /nfs/dbraw/zinc/62/58/83/520625883.db2.gz URLKMWVWDMKVHD-UHFFFAOYSA-N 0 0 434.514 3.909 50 5 IHBARN CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000020610016 520918811 /nfs/dbraw/zinc/91/88/11/520918811.db2.gz KSZJSIBUIJFKCN-UHFFFAOYSA-N 0 0 433.424 3.988 50 5 IHBARN CCOC(=O)[C@@H]([C@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020678140 521086978 /nfs/dbraw/zinc/08/69/78/521086978.db2.gz AOMDXIHAZPHUAW-OXQOHEQNSA-N 0 0 434.514 3.764 50 5 IHBARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1 ZINC000012410950 521484435 /nfs/dbraw/zinc/48/44/35/521484435.db2.gz IUNJKFPSVOMUDO-FUHWJXTLSA-N 0 0 443.506 3.519 50 5 IHBARN COC(=O)c1cccc2c1CCCN2C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012790649 522253284 /nfs/dbraw/zinc/25/32/84/522253284.db2.gz QVHBCDJDZLTEDI-UHFFFAOYSA-N 0 0 426.472 3.921 50 5 IHBARN CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012291958 522411581 /nfs/dbraw/zinc/41/15/81/522411581.db2.gz SFNQDNIOCZDHRO-UHFFFAOYSA-N 0 0 447.513 3.566 50 5 IHBARN COc1cc(NC(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-] ZINC000012564590 522663743 /nfs/dbraw/zinc/66/37/43/522663743.db2.gz KWAWCYLCKZDVNS-UHFFFAOYSA-N 0 0 436.848 3.905 50 5 IHBARN COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000016992167 523193997 /nfs/dbraw/zinc/19/39/97/523193997.db2.gz NSMSNDSFLLROND-UHFFFAOYSA-N 0 0 433.511 3.556 50 5 IHBARN CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000017095389 524008089 /nfs/dbraw/zinc/00/80/89/524008089.db2.gz IBIZZKCUNSSYTL-UHFFFAOYSA-N 0 0 427.486 3.596 50 5 IHBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1ccnc1)C3=O ZINC000021151049 524098797 /nfs/dbraw/zinc/09/87/97/524098797.db2.gz DMKNJIZSKSKZHP-OAQYLSRUSA-N 0 0 444.447 3.842 50 5 IHBARN COc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4)cc3C2=O)c([N+](=O)[O-])c1 ZINC000016193184 524399552 /nfs/dbraw/zinc/39/95/52/524399552.db2.gz QMZONTDURYHDRL-UHFFFAOYSA-N 0 0 432.388 3.761 50 5 IHBARN Cc1nn(CC(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000021751698 526269319 /nfs/dbraw/zinc/26/93/19/526269319.db2.gz LKOAFBPMXWCQCP-QFIPXVFZSA-N 0 0 436.468 3.948 50 5 IHBARN O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012554596 526423810 /nfs/dbraw/zinc/42/38/10/526423810.db2.gz DZWOUUYZJRYTTK-UHFFFAOYSA-N 0 0 448.859 3.603 50 5 IHBARN O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021274762 526893728 /nfs/dbraw/zinc/89/37/28/526893728.db2.gz AMOIOXSIUOUQMK-UHFFFAOYSA-N 0 0 432.786 3.722 50 5 IHBARN O=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1cccc([N+](=O)[O-])c1 ZINC000015882722 527086601 /nfs/dbraw/zinc/08/66/01/527086601.db2.gz IJYBKUXDGWXOSG-UHFFFAOYSA-N 0 0 430.471 3.821 50 5 IHBARN O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016447658 527306618 /nfs/dbraw/zinc/30/66/18/527306618.db2.gz RJAKEOVBFQCXPS-UHFFFAOYSA-N 0 0 445.435 3.887 50 5 IHBARN O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012855159 527347483 /nfs/dbraw/zinc/34/74/83/527347483.db2.gz OXTBGMMZRORCSA-UHFFFAOYSA-N 0 0 430.892 3.937 50 5 IHBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)o2)cc1 ZINC000012374360 527354314 /nfs/dbraw/zinc/35/43/14/527354314.db2.gz RKMWCRAWUCGQPQ-UHFFFAOYSA-N 0 0 446.510 3.722 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 ZINC000016115449 527436411 /nfs/dbraw/zinc/43/64/11/527436411.db2.gz JHLGWQKJEUMORR-UHFFFAOYSA-N 0 0 435.845 3.572 50 5 IHBARN Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579805 527454406 /nfs/dbraw/zinc/45/44/06/527454406.db2.gz RMJUVNRKSXATDT-INIZCTEOSA-N 0 0 440.403 3.823 50 5 IHBARN O=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000020664077 527672144 /nfs/dbraw/zinc/67/21/44/527672144.db2.gz XIITZUMBMAQOME-UHFFFAOYSA-N 0 0 435.933 3.852 50 5 IHBARN COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000013096851 537066394 /nfs/dbraw/zinc/06/63/94/537066394.db2.gz HZRWKZXIAXYYLO-UHFFFAOYSA-N 0 0 438.528 3.946 50 5 IHBARN COCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(Br)cc1 ZINC000002196620 555756873 /nfs/dbraw/zinc/75/68/73/555756873.db2.gz FXIHFWUFLOLJIB-UHFFFAOYSA-N 0 0 427.254 3.579 50 5 IHBARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 ZINC000016323444 556600779 /nfs/dbraw/zinc/60/07/79/556600779.db2.gz YETHYBJAHMWWJS-UHFFFAOYSA-N 0 0 430.892 3.805 50 5 IHBARN Cn1ccnc1C(=O)c1ccc(NCCc2nc3cc(Cl)ccc3n2C)c([N+](=O)[O-])c1 ZINC000078806073 556736509 /nfs/dbraw/zinc/73/65/09/556736509.db2.gz ODTVVGMACPUPIV-UHFFFAOYSA-N 0 0 438.875 3.754 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013847526 556746165 /nfs/dbraw/zinc/74/61/65/556746165.db2.gz GJCVEJJBDMHHFP-UHFFFAOYSA-N 0 0 425.894 3.742 50 5 IHBARN CN(C(=O)Cn1c2ccccc2c(=O)c2ccccc21)C1CCN(c2ccccn2)CC1 ZINC000058178861 556769950 /nfs/dbraw/zinc/76/99/50/556769950.db2.gz DSZYDBSEOQZMRZ-UHFFFAOYSA-N 0 0 426.520 3.677 50 5 IHBARN Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000022997548 556838487 /nfs/dbraw/zinc/83/84/87/556838487.db2.gz FTAIKVQYPFCQEG-UHFFFAOYSA-N 0 0 440.525 3.882 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000010722723 557021387 /nfs/dbraw/zinc/02/13/87/557021387.db2.gz OVALDBBHFYUGEZ-UHFFFAOYSA-N 0 0 446.415 3.673 50 5 IHBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1cccnc1Cl ZINC000010723324 557021453 /nfs/dbraw/zinc/02/14/53/557021453.db2.gz AWHCMNCLYOGBRX-CQSZACIVSA-N 0 0 435.867 3.774 50 5 IHBARN O=C(NCc1cccnc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000048230845 557048653 /nfs/dbraw/zinc/04/86/53/557048653.db2.gz MVYOMCUQGKFMGR-UHFFFAOYSA-N 0 0 434.452 3.549 50 5 IHBARN Cc1ccc(C2N=NC(=S)N2CC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000010902704 557089861 /nfs/dbraw/zinc/08/98/61/557089861.db2.gz RBIXQWKDIYOOMN-UHFFFAOYSA-N 0 0 431.905 3.762 50 5 IHBARN O=C(NCCC1=CCCCC1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000678498 557134561 /nfs/dbraw/zinc/13/45/61/557134561.db2.gz DGCARAWFRHBMSY-JOCHJYFZSA-N 0 0 447.491 3.809 50 5 IHBARN Cc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000000723592 557151242 /nfs/dbraw/zinc/15/12/42/557151242.db2.gz MSAJMOFVJLYZAT-UHFFFAOYSA-N 0 0 441.612 3.860 50 5 IHBARN Cc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100851373 557192057 /nfs/dbraw/zinc/19/20/57/557192057.db2.gz OBPNNDXEZPCBDG-UHFFFAOYSA-N 0 0 441.535 3.548 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000018043381 557234279 /nfs/dbraw/zinc/23/42/79/557234279.db2.gz SCCPQDAGFFQDBE-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1cc(C)c(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)c([N+](=O)[O-])c1 ZINC000101141682 557261955 /nfs/dbraw/zinc/26/19/55/557261955.db2.gz LXHQORSOCYPXQL-UHFFFAOYSA-N 0 0 436.336 3.982 50 5 IHBARN CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000000828936 557266640 /nfs/dbraw/zinc/26/66/40/557266640.db2.gz SZABGCZKXPCOAR-UHFFFAOYSA-N 0 0 429.388 3.585 50 5 IHBARN CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000101688500 557293370 /nfs/dbraw/zinc/29/33/70/557293370.db2.gz JPFAGBAZQUWDQJ-GBESFXJTSA-N 0 0 429.860 3.895 50 5 IHBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000072328185 557363270 /nfs/dbraw/zinc/36/32/70/557363270.db2.gz XIHLVSYXFRBRDM-HXUWFJFHSA-N 0 0 441.509 3.918 50 5 IHBARN CNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000023544360 557365830 /nfs/dbraw/zinc/36/58/30/557365830.db2.gz QXCZCRCXPRBCMC-FOWTUZBSSA-N 0 0 431.448 3.923 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCO[C@@H](c2ccccc2)C1 ZINC000023888426 557378551 /nfs/dbraw/zinc/37/85/51/557378551.db2.gz JYRSPEYUVDSKBA-JOCHJYFZSA-N 0 0 445.541 3.737 50 5 IHBARN COc1cc(CNc2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])cc(OC)c1 ZINC000102781032 557387202 /nfs/dbraw/zinc/38/72/02/557387202.db2.gz GSQXKCZNSGWLAP-KDURUIRLSA-N 0 0 439.468 3.904 50 5 IHBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102782894 557387537 /nfs/dbraw/zinc/38/75/37/557387537.db2.gz PWDCNNICAHPELG-NHCUHLMSSA-N 0 0 448.523 3.597 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C)C[C@@H](C)CC2 ZINC000000845103 557415887 /nfs/dbraw/zinc/41/58/87/557415887.db2.gz QIEPPWGIGUQEAL-VIFPVBQESA-N 0 0 440.909 3.755 50 5 IHBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@H](C)C2)cc1 ZINC000103033615 557416080 /nfs/dbraw/zinc/41/60/80/557416080.db2.gz NKXMSFDXZUUCJC-LHSJRXKWSA-N 0 0 427.457 3.744 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(F)cc4)c(O)c23)cc1 ZINC000103614568 557439187 /nfs/dbraw/zinc/43/91/87/557439187.db2.gz AGRSOIUWNDUISI-FPOVZHCZSA-N 0 0 430.395 3.516 50 5 IHBARN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)Nc1cccc(C)c1C ZINC000046761104 557492215 /nfs/dbraw/zinc/49/22/15/557492215.db2.gz ICKXMPMGFGTKKU-UHFFFAOYSA-N 0 0 438.440 3.592 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000018901469 557862856 /nfs/dbraw/zinc/86/28/56/557862856.db2.gz SDZBMNSPSLLMAQ-UHFFFAOYSA-N 0 0 434.518 3.963 50 5 IHBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002293061 562926799 /nfs/dbraw/zinc/92/67/99/562926799.db2.gz OAWJIKBJAUTBLS-UHFFFAOYSA-N 0 0 427.464 3.872 50 5 IHBARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002658923 562929554 /nfs/dbraw/zinc/92/95/54/562929554.db2.gz NGUGKXKGCUGHKI-SFHVURJKSA-N 0 0 448.859 3.613 50 5 IHBARN CCOC(=O)CSc1nc2c3cc([N+](=O)[O-])ccc3sc2c(=O)n1Cc1ccco1 ZINC000002960376 562931177 /nfs/dbraw/zinc/93/11/77/562931177.db2.gz YQAKGWFAZHPDFQ-UHFFFAOYSA-N 0 0 445.478 3.816 50 5 aggregator IHBARN CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008686734 562962891 /nfs/dbraw/zinc/96/28/91/562962891.db2.gz ZBDXOXRGSAYHNM-UHFFFAOYSA-N 0 0 434.470 3.822 50 5 IHBARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])cc2)n1 ZINC000008690612 562963192 /nfs/dbraw/zinc/96/31/92/562963192.db2.gz IQIDRHASTQYTKD-UHFFFAOYSA-N 0 0 428.832 3.846 50 5 IHBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108213 563023712 /nfs/dbraw/zinc/02/37/12/563023712.db2.gz PSNZJLQSLBJKCF-ZCCHDVMBSA-N 0 0 441.484 3.990 50 5 IHBARN COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O ZINC000000941409 568641385 /nfs/dbraw/zinc/64/13/85/568641385.db2.gz RGLJXBRWUXEJMI-UHFFFAOYSA-N 0 0 436.449 3.681 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000001121242 568660164 /nfs/dbraw/zinc/66/01/64/568660164.db2.gz LMPMYTWFXLRXTO-UHFFFAOYSA-N 0 0 425.466 3.981 50 5 IHBARN CC(=O)c1cccc(OC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001135897 568661773 /nfs/dbraw/zinc/66/17/73/568661773.db2.gz ZXJJKJMRCSRCDV-UHFFFAOYSA-N 0 0 425.418 3.849 50 5 IHBARN COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CSc1ccc([N+](=O)[O-])cc1)CC3 ZINC000025892417 568787492 /nfs/dbraw/zinc/78/74/92/568787492.db2.gz XSGGZRAVHGIHNN-UHFFFAOYSA-N 0 0 425.466 3.540 50 5 IHBARN CC[C@H](C)N1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000016042112 568868303 /nfs/dbraw/zinc/86/83/03/568868303.db2.gz LAUHQKWVWDBCBB-JOGUKUGOSA-N 0 0 432.480 3.560 50 5 IHBARN O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013005745 568899271 /nfs/dbraw/zinc/89/92/71/568899271.db2.gz CQXDJFYHRXTDBW-QGZVFWFLSA-N 0 0 441.868 3.569 50 5 IHBARN O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013005744 568899372 /nfs/dbraw/zinc/89/93/72/568899372.db2.gz CQXDJFYHRXTDBW-KRWDZBQOSA-N 0 0 441.868 3.569 50 5 IHBARN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677117 568989507 /nfs/dbraw/zinc/98/95/07/568989507.db2.gz NOOSMLIVTUOHGP-VPKVUBIPSA-N 0 0 426.492 3.516 50 5 IHBARN O=C(NCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169681566 568992368 /nfs/dbraw/zinc/99/23/68/568992368.db2.gz ZUALGLUEYHSBAG-ZCYQVOJMSA-N 0 0 442.519 3.779 50 5 IHBARN Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2n1 ZINC000013229180 569149261 /nfs/dbraw/zinc/14/92/61/569149261.db2.gz SWWIFZYXIHTFIJ-JTQLQIEISA-N 0 0 426.433 3.753 50 5 IHBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1[N+](=O)[O-] ZINC000016741220 569160650 /nfs/dbraw/zinc/16/06/50/569160650.db2.gz NNYRTBOIMIMSFJ-WQRHYEAKSA-N 0 0 435.465 3.985 50 5 IHBARN COc1ccc(-c2noc(CCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000016784731 569161912 /nfs/dbraw/zinc/16/19/12/569161912.db2.gz IVUPTFRJVAIWCN-AWEZNQCLSA-N 0 0 440.456 3.814 50 5 IHBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002252189 569214106 /nfs/dbraw/zinc/21/41/06/569214106.db2.gz SUWYIZDFHKMBCA-UHFFFAOYSA-N 0 0 429.480 3.637 50 5 IHBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c(=O)n1CCOC ZINC000002279243 569217989 /nfs/dbraw/zinc/21/79/89/569217989.db2.gz PJSLXSHNGCJPEN-UHFFFAOYSA-N 0 0 429.480 3.501 50 5 IHBARN COc1cc(/C=C2/SC(=O)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519477 569218108 /nfs/dbraw/zinc/21/81/08/569218108.db2.gz WYWRNVITPJVTRK-PXNMLYILSA-N 0 0 431.382 3.970 50 5 IHBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCOC)c3=O)cc1 ZINC000002323986 569274350 /nfs/dbraw/zinc/27/43/50/569274350.db2.gz FARAOPJPHZFZND-UHFFFAOYSA-N 0 0 429.480 3.637 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000008984192 569292680 /nfs/dbraw/zinc/29/26/80/569292680.db2.gz NQCWZBIXVXZRON-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000009262269 569294789 /nfs/dbraw/zinc/29/47/89/569294789.db2.gz CIICYIPHMRUKSW-VBEHJTROSA-N 0 0 442.449 3.772 50 5 IHBARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000009262266 569294798 /nfs/dbraw/zinc/29/47/98/569294798.db2.gz CIICYIPHMRUKSW-FHXOWUIVSA-N 0 0 442.449 3.772 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000009434531 569296197 /nfs/dbraw/zinc/29/61/97/569296197.db2.gz KRVUIARYEYZLRB-BJMVGYQFSA-N 0 0 429.498 3.667 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(Cl)c1 ZINC000009892077 569298332 /nfs/dbraw/zinc/29/83/32/569298332.db2.gz ALCPARWWGJURSA-UHFFFAOYSA-N 0 0 439.324 3.739 50 5 IHBARN CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012987301 569305826 /nfs/dbraw/zinc/30/58/26/569305826.db2.gz BCTJZRADRWSIRO-UHFFFAOYSA-N 0 0 426.256 3.839 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)ccc1[N+](=O)[O-] ZINC000013132046 569311230 /nfs/dbraw/zinc/31/12/30/569311230.db2.gz USRISUWYIQAEQT-GASCZTMLSA-N 0 0 431.514 3.822 50 5 IHBARN Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1Br ZINC000013400619 569315503 /nfs/dbraw/zinc/31/55/03/569315503.db2.gz BRXDYKZYNOWVMK-UHFFFAOYSA-N 0 0 448.302 3.884 50 5 IHBARN COc1cccc(-c2c[nH]c([C@H]3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3C)n2)c1 ZINC000079105662 569325678 /nfs/dbraw/zinc/32/56/78/569325678.db2.gz MTXAESZXDFILHW-LJQANCHMSA-N 0 0 442.497 3.828 50 5 IHBARN O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc21)c1ccc([N+](=O)[O-])cc1 ZINC000019863738 569330716 /nfs/dbraw/zinc/33/07/16/569330716.db2.gz STRIQWYADOSRJW-UHFFFAOYSA-N 0 0 427.844 3.848 50 5 IHBARN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccc(OCC(N)=O)cc1 ZINC000079497869 569331549 /nfs/dbraw/zinc/33/15/49/569331549.db2.gz JJJZXHWJZIITFM-UHFFFAOYSA-N 0 0 432.436 3.854 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019920507 569331993 /nfs/dbraw/zinc/33/19/93/569331993.db2.gz BKWVSQYNMUWJTB-UHFFFAOYSA-N 0 0 431.492 3.907 50 5 IHBARN COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1OC ZINC000020177553 569354472 /nfs/dbraw/zinc/35/44/72/569354472.db2.gz GOHKWEBDVSHYEM-UHFFFAOYSA-N 0 0 426.473 3.986 50 5 IHBARN Nc1nc(N2CCN(Cc3ccccc3)CC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000020439821 569365609 /nfs/dbraw/zinc/36/56/09/569365609.db2.gz MSEAESLRYULSML-UHFFFAOYSA-N 0 0 439.907 3.686 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOC[C@@H]1C1CC1 ZINC000095446188 569367249 /nfs/dbraw/zinc/36/72/49/569367249.db2.gz JJJSOVDVAGOUFV-LJQANCHMSA-N 0 0 437.905 3.664 50 5 IHBARN Cc1nc(C2CC2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316916 569393050 /nfs/dbraw/zinc/39/30/50/569393050.db2.gz GSVJKXLKVKFPKI-UHFFFAOYSA-N 0 0 447.495 3.717 50 5 IHBARN CCNC(=O)N1CCN(c2nc([C@H](C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317010 569393080 /nfs/dbraw/zinc/39/30/80/569393080.db2.gz RNEMRCJCLSZISS-MRXNPFEDSA-N 0 0 440.548 3.649 50 5 IHBARN CCc1nc(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317934 569393590 /nfs/dbraw/zinc/39/35/90/569393590.db2.gz DDLYOUBQMNSTBG-UHFFFAOYSA-N 0 0 439.560 3.966 50 5 IHBARN C[C@H](CO)[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606743 569405482 /nfs/dbraw/zinc/40/54/82/569405482.db2.gz LSVLFQFREFZWBT-PIGZYNQJSA-N 0 0 443.319 3.542 50 5 IHBARN Cc1nc(-c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc2c(=O)[nH]c(N3CCCC3)nc2n1 ZINC000226075804 569410020 /nfs/dbraw/zinc/41/00/20/569410020.db2.gz PQCYJNDCIQHAAW-UHFFFAOYSA-N 0 0 428.452 3.864 50 5 IHBARN Cc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000002690589 569417006 /nfs/dbraw/zinc/41/70/06/569417006.db2.gz POQLBUKSSHRHPG-UHFFFAOYSA-N 0 0 434.455 3.705 50 5 IHBARN CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746321 569420000 /nfs/dbraw/zinc/42/00/00/569420000.db2.gz DVZGQEIWFBRGBC-CQSZACIVSA-N 0 0 441.498 3.690 50 5 IHBARN O=C(Nc1cccnc1Cl)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002763957 569420480 /nfs/dbraw/zinc/42/04/80/569420480.db2.gz AUZXBCOZWUURDM-UHFFFAOYSA-N 0 0 436.653 3.903 50 5 IHBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000002942729 569426639 /nfs/dbraw/zinc/42/66/39/569426639.db2.gz YQMXTKIPEXKCSO-UHFFFAOYSA-N 0 0 436.420 3.563 50 5 IHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000230080965 569434332 /nfs/dbraw/zinc/43/43/32/569434332.db2.gz YGZNELVIXLJXGW-CODAWKSHSA-N 0 0 447.447 3.572 50 5 IHBARN CSc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057617320 569440355 /nfs/dbraw/zinc/44/03/55/569440355.db2.gz ZHXLQQILYMFAFJ-UHFFFAOYSA-N 0 0 437.525 3.626 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000003241876 569442618 /nfs/dbraw/zinc/44/26/18/569442618.db2.gz AFRORUZFLDNCKQ-UHFFFAOYSA-N 0 0 435.436 3.826 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCc1nc2ccccc2s1 ZINC000003263448 569443289 /nfs/dbraw/zinc/44/32/89/569443289.db2.gz UNKMEOKELVVUFF-LBPRGKRZSA-N 0 0 429.454 3.716 50 5 IHBARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000003332799 569446565 /nfs/dbraw/zinc/44/65/65/569446565.db2.gz PEZRBSBTWPXJTA-UHFFFAOYSA-N 0 0 439.424 3.883 50 5 IHBARN Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1NC(=O)c1ccco1 ZINC000003337077 569446701 /nfs/dbraw/zinc/44/67/01/569446701.db2.gz ANXLOGMDCLEXPG-UHFFFAOYSA-N 0 0 438.392 3.972 50 5 IHBARN CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000058158764 569448879 /nfs/dbraw/zinc/44/88/79/569448879.db2.gz OENAVKYGOZKTIF-AWEZNQCLSA-N 0 0 430.892 3.600 50 5 IHBARN COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000003406627 569449932 /nfs/dbraw/zinc/44/99/32/569449932.db2.gz HHNQDLBTFASHJU-UHFFFAOYSA-N 0 0 443.637 3.815 50 5 IHBARN Cc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)n1 ZINC000003411193 569450091 /nfs/dbraw/zinc/45/00/91/569450091.db2.gz IFHAWIRZJDJWFM-UHFFFAOYSA-N 0 0 439.482 3.739 50 5 IHBARN O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000058367970 569453649 /nfs/dbraw/zinc/45/36/49/569453649.db2.gz OTSVUKDDAQZWOJ-LLVKDONJSA-N 0 0 426.231 3.710 50 5 IHBARN CCOc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c([N+](=O)[O-])c1 ZINC000008450892 569464949 /nfs/dbraw/zinc/46/49/49/569464949.db2.gz VYCRVXSAOPYATQ-UHFFFAOYSA-N 0 0 449.876 3.612 50 5 IHBARN Cc1cc(I)ccc1NC=C1N=C(c2ccc([N+](=O)[O-])cc2)OC1=O ZINC000008662196 569469955 /nfs/dbraw/zinc/46/99/55/569469955.db2.gz MTLWNRJTRWNTOM-OQLLNIDSSA-N 0 0 449.204 3.765 50 5 IHBARN CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008776472 569475414 /nfs/dbraw/zinc/47/54/14/569475414.db2.gz QEYHGPZLZNUJAT-UHFFFAOYSA-N 0 0 448.545 3.724 50 5 IHBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008791407 569476233 /nfs/dbraw/zinc/47/62/33/569476233.db2.gz IEYIAQKUFZAYBP-KGLIPLIRSA-N 0 0 439.855 3.929 50 5 biogenic IHBARN O=C(Nc1nc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1)c1ccccc1 ZINC000008817111 569476817 /nfs/dbraw/zinc/47/68/17/569476817.db2.gz MZARAQUSHANMQK-UHFFFAOYSA-N 0 0 428.408 3.680 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](C=Cc2cccc([N+](=O)[O-])c2)N3)C1 ZINC000008921160 569486814 /nfs/dbraw/zinc/48/68/14/569486814.db2.gz CMCJUFFUQMCGIU-WLMCBFPDSA-N 0 0 428.470 3.941 50 5 IHBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c([N+](=O)[O-])c1 ZINC000008948568 569489167 /nfs/dbraw/zinc/48/91/67/569489167.db2.gz OUDHYFCWFVBEDL-HSZRJFAPSA-N 0 0 438.484 3.606 50 5 IHBARN O=C(CSc1ccsc1[N+](=O)[O-])Nc1cc2c(cc1Br)OCCO2 ZINC000040116128 569489243 /nfs/dbraw/zinc/48/92/43/569489243.db2.gz ALUVEYVBZMEQGX-UHFFFAOYSA-N 0 0 431.289 3.921 50 5 IHBARN O=C1CCCN1c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000008995493 569495601 /nfs/dbraw/zinc/49/56/01/569495601.db2.gz NGBZUXXUUJQSGB-UHFFFAOYSA-N 0 0 431.253 3.796 50 5 IHBARN COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009209851 569511601 /nfs/dbraw/zinc/51/16/01/569511601.db2.gz QZJPUMMCLCPFHZ-JRFVFWCSSA-N 0 0 439.512 3.910 50 5 IHBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nnc(-c2cccs2)o1 ZINC000009493945 569540817 /nfs/dbraw/zinc/54/08/17/569540817.db2.gz YIEZFLRNNLXBLI-UHFFFAOYSA-N 0 0 428.348 3.880 50 5 IHBARN Cc1ccc(NC(=O)[C@@H](C)OC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009508431 569542273 /nfs/dbraw/zinc/54/22/73/569542273.db2.gz BXBWFWDFBOOHFB-GFCCVEGCSA-N 0 0 425.363 3.904 50 5 IHBARN COc1cc(CCNC(=O)NCC2(c3ccccc3)CCCC2)c([N+](=O)[O-])cc1OC ZINC000009578172 569548264 /nfs/dbraw/zinc/54/82/64/569548264.db2.gz LUKRNXIECYCGCE-UHFFFAOYSA-N 0 0 427.501 3.966 50 5 IHBARN C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)C12CC3CC(CC(C3)C1)C2 ZINC000009630816 569553665 /nfs/dbraw/zinc/55/36/65/569553665.db2.gz VTODRLJLBVOKCY-PXRHCINRSA-N 0 0 442.545 3.604 50 5 IHBARN O=C(CN(Cc1ccco1)S(=O)(=O)c1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009630516 569553669 /nfs/dbraw/zinc/55/36/69/569553669.db2.gz BCXXGYALEIYXIL-UHFFFAOYSA-N 0 0 449.872 3.671 50 5 IHBARN CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000009829067 569569906 /nfs/dbraw/zinc/56/99/06/569569906.db2.gz RFLUCJKBAKXZNG-UHFFFAOYSA-N 0 0 448.464 3.633 50 5 IHBARN O=C(c1ccccc1F)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009891981 569572976 /nfs/dbraw/zinc/57/29/76/569572976.db2.gz IINGUTPHBCHACJ-UHFFFAOYSA-N 0 0 442.325 3.623 50 5 IHBARN Cc1cc(NC(=O)COc2ncnc3ccc(Br)cc32)c([N+](=O)[O-])cc1C ZINC000009953103 569574678 /nfs/dbraw/zinc/57/46/78/569574678.db2.gz HWOQVWXVYHODGS-UHFFFAOYSA-N 0 0 431.246 3.935 50 5 IHBARN O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000010336482 569581078 /nfs/dbraw/zinc/58/10/78/569581078.db2.gz BCCDFUSXIQLUOT-UHFFFAOYSA-N 0 0 432.889 3.716 50 5 IHBARN Cc1ccccc1-n1ccnc1SCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000010380312 569581603 /nfs/dbraw/zinc/58/16/03/569581603.db2.gz DONXEKPJBXAYHS-UHFFFAOYSA-N 0 0 440.481 3.981 50 5 IHBARN CC1=Nc2nc3ccccc3n2[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC[C@@H]1CCCO1 ZINC000000628605 193862479 /nfs/dbraw/zinc/86/24/79/193862479.db2.gz VEGCMRRTCKDGEJ-YCRPNKLZSA-N 0 0 434.452 3.956 50 5 IHBARN O=C(c1cccc(F)c1)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009721002 132327486 /nfs/dbraw/zinc/32/74/86/132327486.db2.gz OVZSYUBKZHACCO-UHFFFAOYSA-N 0 0 442.325 3.623 50 5 IHBARN CC(C)(C)NS(=O)(=O)c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000012735080 518771029 /nfs/dbraw/zinc/77/10/29/518771029.db2.gz DWBRMDVDWXOIQE-UHFFFAOYSA-N 0 0 433.515 3.608 50 5 IHBARN CC(C)C(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946572 519449304 /nfs/dbraw/zinc/44/93/04/519449304.db2.gz OJKRHDAZOZRQBJ-FQEVSTJZSA-N 0 0 426.448 3.526 50 5 IHBARN CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OCC ZINC000016051166 520920973 /nfs/dbraw/zinc/92/09/73/520920973.db2.gz ROOJQOCZTOXJFQ-CYBMUJFWSA-N 0 0 432.429 3.585 50 5 IHBARN CCOC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000012910410 521266316 /nfs/dbraw/zinc/26/63/16/521266316.db2.gz HCBXPSBROXUYLG-HXUWFJFHSA-N 0 0 440.431 3.571 50 5 IHBARN CCOC(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc([N+](=O)[O-])c1 ZINC000012925550 521429352 /nfs/dbraw/zinc/42/93/52/521429352.db2.gz BYAZNXRCQMFXST-IBGZPJMESA-N 0 0 440.452 3.910 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)nn1 ZINC000015880831 521687369 /nfs/dbraw/zinc/68/73/69/521687369.db2.gz HAPDGCVEVULIPC-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001120508 522899269 /nfs/dbraw/zinc/89/92/69/522899269.db2.gz CQWFJACPUQVVQZ-UHFFFAOYSA-N 0 0 438.436 3.629 50 5 aggregator IHBARN CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000022402568 523153031 /nfs/dbraw/zinc/15/30/31/523153031.db2.gz DEBHPTWYWSQZOA-UHFFFAOYSA-N 0 0 435.868 3.939 50 5 IHBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000012420376 523592585 /nfs/dbraw/zinc/59/25/85/523592585.db2.gz ZNQUDZLFZRTMDS-XMMPIXPASA-N 0 0 432.432 3.611 50 5 IHBARN COc1ccc(N2C(=O)CSC23CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000034927474 524389789 /nfs/dbraw/zinc/38/97/89/524389789.db2.gz QRTGNDJQYBPQDY-UHFFFAOYSA-N 0 0 442.497 3.707 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4c4ccccc34)CC2)cc1 ZINC000022132483 525036428 /nfs/dbraw/zinc/03/64/28/525036428.db2.gz XZACCSGTJNRWEO-UHFFFAOYSA-N 0 0 447.560 3.903 50 5 IHBARN C[C@@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(S(N)(=O)=O)cc1 ZINC000016063104 525318482 /nfs/dbraw/zinc/31/84/82/525318482.db2.gz CIZKMVMJXRRBLV-LLVKDONJSA-N 0 0 449.872 3.647 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000012653894 525648920 /nfs/dbraw/zinc/64/89/20/525648920.db2.gz HTCCSKZTEHAQOX-OBJOEFQTSA-N 0 0 431.411 3.652 50 5 IHBARN Cc1ccc(-n2ncc3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000008741329 525934497 /nfs/dbraw/zinc/93/44/97/525934497.db2.gz YYUGMJLSBAVNDK-UHFFFAOYSA-N 0 0 429.484 3.667 50 5 IHBARN C[C@@H](Sc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)C(=O)N1CCOCC1 ZINC000021263764 525999913 /nfs/dbraw/zinc/99/99/13/525999913.db2.gz QFGLUVPSGFPHSG-MRXNPFEDSA-N 0 0 438.509 3.787 50 5 IHBARN C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012750884 526014626 /nfs/dbraw/zinc/01/46/26/526014626.db2.gz GGBFDTIEIXMGQR-KOLCDFICSA-N 0 0 443.938 3.810 50 5 IHBARN O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1F ZINC000012137372 526414586 /nfs/dbraw/zinc/41/45/86/526414586.db2.gz OSZLZYWMKCAHKQ-UHFFFAOYSA-N 0 0 447.488 3.893 50 5 IHBARN Cc1nc(C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035887535 526729887 /nfs/dbraw/zinc/72/98/87/526729887.db2.gz MSROHPPOUWSJSS-UHFFFAOYSA-N 0 0 449.486 3.694 50 5 IHBARN O=C(NCc1ccccc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000012633521 526737216 /nfs/dbraw/zinc/73/72/16/526737216.db2.gz DEGCNVBSYLUODD-UHFFFAOYSA-N 0 0 432.465 3.652 50 5 IHBARN Cc1oc(-c2ccccc2)nc1COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012472217 526740675 /nfs/dbraw/zinc/74/06/75/526740675.db2.gz REYRACILMWUJLD-UHFFFAOYSA-N 0 0 429.816 3.685 50 5 IHBARN O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012570348 526907346 /nfs/dbraw/zinc/90/73/46/526907346.db2.gz WWNMAYUDSPSNPX-UHFFFAOYSA-N 0 0 441.259 3.564 50 5 IHBARN Cn1c2cn(-c3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443256 527118853 /nfs/dbraw/zinc/11/88/53/527118853.db2.gz AOGSRLBAOYUPOH-UHFFFAOYSA-N 0 0 444.369 3.622 50 5 IHBARN O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000012520155 527397575 /nfs/dbraw/zinc/39/75/75/527397575.db2.gz IFGHEBSGJNRZEZ-UHFFFAOYSA-N 0 0 433.346 3.701 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(N2CCc3[nH]c4ccccc4c3C2)c([N+](=O)[O-])c1 ZINC000011173033 535633831 /nfs/dbraw/zinc/63/38/31/535633831.db2.gz WPSFXPZFBSEUCK-UHFFFAOYSA-N 0 0 428.514 3.669 50 5 IHBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000006491938 556091497 /nfs/dbraw/zinc/09/14/97/556091497.db2.gz FXCXXDDVVSINKG-WOJGMQOQSA-N 0 0 442.449 3.773 50 5 IHBARN COC(=O)C[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C)cc1 ZINC000032821078 556412714 /nfs/dbraw/zinc/41/27/14/556412714.db2.gz QVBWJENQTJNFLS-LJQANCHMSA-N 0 0 425.485 3.540 50 5 IHBARN CN(Cc1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000032829673 556416516 /nfs/dbraw/zinc/41/65/16/556416516.db2.gz AXORJIHHEBTXPF-UHFFFAOYSA-N 0 0 439.390 3.602 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000229997153 556432745 /nfs/dbraw/zinc/43/27/45/556432745.db2.gz JZKWMYLBDZSCOC-BHIFYINESA-N 0 0 429.432 3.642 50 5 IHBARN CN1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2nc3ccccc3nc21 ZINC000014901184 556456984 /nfs/dbraw/zinc/45/69/84/556456984.db2.gz MNNWGNWKIXQRFD-UHFFFAOYSA-N 0 0 435.487 3.581 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H](Sc2ccc(Br)cc2)C1=O ZINC000100667625 556641938 /nfs/dbraw/zinc/64/19/38/556641938.db2.gz RQTUOKWBQLKJDP-HNNXBMFYSA-N 0 0 437.271 3.790 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1 ZINC000032936936 556678997 /nfs/dbraw/zinc/67/89/97/556678997.db2.gz RZLZXFZJUOLIGV-UHFFFAOYSA-N 0 0 449.838 3.778 50 5 IHBARN CCOc1ncccc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013521936 556680335 /nfs/dbraw/zinc/68/03/35/556680335.db2.gz PRAILFIPPHRUOO-SNVBAGLBSA-N 0 0 427.335 3.591 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013606950 556701143 /nfs/dbraw/zinc/70/11/43/556701143.db2.gz POVXLQDHLRLHHM-QATBIIFWSA-N 0 0 446.438 3.505 50 5 IHBARN CCCN(C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@@H]1CCc2ccccc2C1 ZINC000058157471 556763020 /nfs/dbraw/zinc/76/30/20/556763020.db2.gz KUYWDDJFOHAPPW-GOSISDBHSA-N 0 0 427.526 3.582 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 ZINC000010660649 556798260 /nfs/dbraw/zinc/79/82/60/556798260.db2.gz AFIUYIGNAWGKJI-UHFFFAOYSA-N 0 0 440.481 3.816 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O ZINC000060388401 556817886 /nfs/dbraw/zinc/81/78/86/556817886.db2.gz NPZOSIJQWMAQNP-OMCPYIIGSA-N 0 0 441.440 3.600 50 5 IHBARN COc1ccc(-c2noc([C@@H](NC(=O)COc3ccc([N+](=O)[O-])cc3)C(C)C)n2)cc1 ZINC000334161531 556837221 /nfs/dbraw/zinc/83/72/21/556837221.db2.gz BQBIGYTWLYNRRP-IBGZPJMESA-N 0 0 426.429 3.546 50 5 IHBARN CCCC(=O)Oc1cn(CCN2CCOCC2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000020403668 557013319 /nfs/dbraw/zinc/01/33/19/557013319.db2.gz WBOSRCQPEPHGDE-UHFFFAOYSA-N 0 0 449.555 3.827 50 5 IHBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017208830 557038768 /nfs/dbraw/zinc/03/87/68/557038768.db2.gz XFPPICNEKMEORL-ZDUSSCGKSA-N 0 0 447.238 3.677 50 5 IHBARN CC1(C)Cc2cccc(OC3CCN(Cn4c5cc([N+](=O)[O-])ccc5oc4=O)CC3)c2O1 ZINC000048288024 557053557 /nfs/dbraw/zinc/05/35/57/557053557.db2.gz HLXAYPOMQUSQPY-UHFFFAOYSA-N 0 0 439.468 3.717 50 5 IHBARN Cc1c(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cccc1[N+](=O)[O-] ZINC000011423202 557146047 /nfs/dbraw/zinc/14/60/47/557146047.db2.gz GASKDNIQFLQJSN-UHFFFAOYSA-N 0 0 430.534 3.797 50 5 IHBARN Cc1cccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 ZINC000000754956 557167999 /nfs/dbraw/zinc/16/79/99/557167999.db2.gz ADQWIJLDDFLHLR-NRFANRHFSA-N 0 0 429.432 3.749 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)c(C)c1 ZINC000100862674 557193072 /nfs/dbraw/zinc/19/30/72/557193072.db2.gz UZMHWRCYDRIPMH-GGAORHGYSA-N 0 0 440.459 3.994 50 5 IHBARN Cc1cc(C(=O)NCCCCCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-] ZINC000013987648 557240690 /nfs/dbraw/zinc/24/06/90/557240690.db2.gz RWPJQQVDMSVFMC-UHFFFAOYSA-N 0 0 442.472 3.840 50 5 IHBARN Cc1ccc(C)c(NC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccco3)c2=N)c1 ZINC000101158839 557257150 /nfs/dbraw/zinc/25/71/50/557257150.db2.gz WGCGKMRBAINNEL-UHFFFAOYSA-N 0 0 439.475 3.639 50 5 IHBARN COc1c(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(F)c1F ZINC000014271915 557332114 /nfs/dbraw/zinc/33/21/14/557332114.db2.gz CARJFGTVBVXITG-UHFFFAOYSA-N 0 0 447.772 3.776 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])c1 ZINC000014359879 557335658 /nfs/dbraw/zinc/33/56/58/557335658.db2.gz QDSVGYRSVYGSHC-UHFFFAOYSA-N 0 0 432.907 3.602 50 5 IHBARN O=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000023373492 557351269 /nfs/dbraw/zinc/35/12/69/557351269.db2.gz LSJFPNHEODYPCQ-UHFFFAOYSA-N 0 0 442.403 3.653 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102758312 557384105 /nfs/dbraw/zinc/38/41/05/557384105.db2.gz UGOQNYOQKXHMQB-YPAWHYETSA-N 0 0 429.432 3.642 50 5 IHBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102782886 557387587 /nfs/dbraw/zinc/38/75/87/557387587.db2.gz PWDCNNICAHPELG-OYRHEFFESA-N 0 0 448.523 3.597 50 5 IHBARN CCOc1cc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=Nc3nnnn32)ccc1OC(F)F ZINC000102799432 557389766 /nfs/dbraw/zinc/38/97/66/557389766.db2.gz JNQOEOBELZOPMW-OAHLLOKOSA-N 0 0 430.371 3.637 50 5 IHBARN CC(C)OC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000102892556 557405502 /nfs/dbraw/zinc/40/55/02/557405502.db2.gz ZCRZTWKVCXHFRU-UHFFFAOYSA-N 0 0 429.816 3.596 50 5 IHBARN Cc1c(NC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)cccc1[N+](=O)[O-] ZINC000024549538 557442762 /nfs/dbraw/zinc/44/27/62/557442762.db2.gz VRWAUDLFLFVKHY-UHFFFAOYSA-N 0 0 445.522 3.738 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1 ZINC000008601904 562955752 /nfs/dbraw/zinc/95/57/52/562955752.db2.gz IQROHGNVYMOSDW-HXUWFJFHSA-N 0 0 433.436 3.777 50 5 aggregator IHBARN CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1 ZINC000001073275 568654816 /nfs/dbraw/zinc/65/48/16/568654816.db2.gz UPFWKDUXBAURDI-UHFFFAOYSA-N 0 0 428.470 3.865 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000001119643 568659661 /nfs/dbraw/zinc/65/96/61/568659661.db2.gz KDOMIZLCBKKFBA-UHFFFAOYSA-N 0 0 441.465 3.681 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000001134227 568661790 /nfs/dbraw/zinc/66/17/90/568661790.db2.gz HCZUUOWXMGIFLD-UHFFFAOYSA-N 0 0 439.493 3.677 50 5 IHBARN CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000001164775 568664265 /nfs/dbraw/zinc/66/42/65/568664265.db2.gz DCFASBOOYKBMCT-WOJGMQOQSA-N 0 0 442.449 3.773 50 5 IHBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1 ZINC000015166356 568731830 /nfs/dbraw/zinc/73/18/30/568731830.db2.gz XWTVWIAEEHCCCC-UHFFFAOYSA-N 0 0 433.486 3.910 50 5 IHBARN CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000001234980 568758493 /nfs/dbraw/zinc/75/84/93/568758493.db2.gz LUMIFOOVPDLHMF-UHFFFAOYSA-N 0 0 430.372 3.552 50 5 IHBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549388 568798002 /nfs/dbraw/zinc/79/80/02/568798002.db2.gz MQDBVMSCOOBHAP-ZDUSSCGKSA-N 0 0 448.405 3.826 50 5 IHBARN CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OC(C)=O ZINC000001439195 568804532 /nfs/dbraw/zinc/80/45/32/568804532.db2.gz FXZBPMIUAAXSAW-NVNXTCNLSA-N 0 0 430.800 3.917 50 5 IHBARN Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc(C)n2)cc1 ZINC000015838330 568844288 /nfs/dbraw/zinc/84/42/88/568844288.db2.gz SXQYXJVGAHRTPP-UHFFFAOYSA-N 0 0 432.484 3.708 50 5 IHBARN Cc1cc(C(=O)Nc2cc(-n3c(C)nc4ncccc4c3=O)ccc2F)ccc1[N+](=O)[O-] ZINC000015881364 568855044 /nfs/dbraw/zinc/85/50/44/568855044.db2.gz JVAVMDIQCKAFMQ-UHFFFAOYSA-N 0 0 433.399 3.697 50 5 IHBARN CCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000016042232 568868337 /nfs/dbraw/zinc/86/83/37/568868337.db2.gz OLXMLQFLHYUYDF-OFNKIYASSA-N 0 0 432.480 3.561 50 5 IHBARN Cc1cccc(NC(=O)c2ccc(NCCN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)c1 ZINC000016361411 568878667 /nfs/dbraw/zinc/87/86/67/568878667.db2.gz ZWGHVSYGPDQDGA-UHFFFAOYSA-N 0 0 444.447 3.864 50 5 IHBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1[C@@H](C(=O)OC)CC2 ZINC000001744163 568897802 /nfs/dbraw/zinc/89/78/02/568897802.db2.gz RZGTVJJGISNFDP-VIFPVBQESA-N 0 0 438.845 3.551 50 5 IHBARN CC(C)OC(=O)COc1cc(OCC(=O)OC(C)C)c2c(c1)oc(=O)c1ccccc12 ZINC000000629917 568924659 /nfs/dbraw/zinc/92/46/59/568924659.db2.gz FXTNMORZWKNLJQ-UHFFFAOYSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1 ZINC000002065976 568941209 /nfs/dbraw/zinc/94/12/09/568941209.db2.gz NPMQKFQWGTUXID-UHFFFAOYSA-N 0 0 443.393 3.523 50 5 IHBARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677196 568989364 /nfs/dbraw/zinc/98/93/64/568989364.db2.gz PNFROFARFFKDEV-GCJKJVERSA-N 0 0 442.947 3.888 50 5 IHBARN O=C(c1cc(-c2ccccc2)on1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000036709502 569136357 /nfs/dbraw/zinc/13/63/57/569136357.db2.gz DOHAPAXVFHRXHV-UHFFFAOYSA-N 0 0 435.465 3.822 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)NC1(c2ccc(Br)cc2)CC1 ZINC000170606308 569144100 /nfs/dbraw/zinc/14/41/00/569144100.db2.gz RSIQZWKXBJJBCL-UHFFFAOYSA-N 0 0 438.665 3.755 50 5 IHBARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000014058951 569157666 /nfs/dbraw/zinc/15/76/66/569157666.db2.gz LWWBRDSJKRSWPC-UHFFFAOYSA-N 0 0 439.390 3.845 50 5 IHBARN COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1 ZINC000016732830 569160537 /nfs/dbraw/zinc/16/05/37/569160537.db2.gz MVHYOHJPBPORNP-UNOMPAQXSA-N 0 0 446.444 3.543 50 5 IHBARN CC(C)(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016742120 569160625 /nfs/dbraw/zinc/16/06/25/569160625.db2.gz JMSSKTDYPYYUCI-HXUWFJFHSA-N 0 0 430.526 3.722 50 5 IHBARN Cc1ccnc([C@H](Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])C2CC2)n1 ZINC000089701897 569161787 /nfs/dbraw/zinc/16/17/87/569161787.db2.gz BAXWJHJKKPZEDA-VBKZILBWSA-N 0 0 445.545 3.677 50 5 IHBARN Cc1ccc(C2=N/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000002092325 569178828 /nfs/dbraw/zinc/17/88/28/569178828.db2.gz FMPCNDSJPROSQE-AWNIVKPZSA-N 0 0 432.186 3.918 50 5 IHBARN O=C(CSc1nnc2n3ncnc3c3c4c(sc3n12)CCCC4)Nc1ccccc1 ZINC000002336391 569274794 /nfs/dbraw/zinc/27/47/94/569274794.db2.gz XCMOHAOTAARUNH-UHFFFAOYSA-N 0 0 435.538 3.596 50 5 IHBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1c(C)cccc1[N+](=O)[O-] ZINC000013059546 569308357 /nfs/dbraw/zinc/30/83/57/569308357.db2.gz XMAPIZQPHFUVCN-UHFFFAOYSA-N 0 0 438.406 3.821 50 5 IHBARN O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000013112999 569310161 /nfs/dbraw/zinc/31/01/61/569310161.db2.gz NPGGJKKJCVVKHP-UHFFFAOYSA-N 0 0 425.394 3.854 50 5 IHBARN Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cccc1[N+](=O)[O-] ZINC000013137128 569311339 /nfs/dbraw/zinc/31/13/39/569311339.db2.gz XXSIMZUJUHABRI-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nnc(-c2ccco2)o1 ZINC000013135120 569311365 /nfs/dbraw/zinc/31/13/65/569311365.db2.gz SSDPATHEQXEKBK-UHFFFAOYSA-N 0 0 436.471 3.564 50 5 IHBARN COC(=O)[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)C(C)(C)C ZINC000078815357 569319349 /nfs/dbraw/zinc/31/93/49/569319349.db2.gz YQAJZBKCWMQOSZ-MRXNPFEDSA-N 0 0 445.438 3.534 50 5 IHBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nc(C2CC2)no1 ZINC000079063735 569324302 /nfs/dbraw/zinc/32/43/02/569324302.db2.gz UNMYYORGXAZCER-ZDUSSCGKSA-N 0 0 434.396 3.958 50 5 IHBARN COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000020151694 569336498 /nfs/dbraw/zinc/33/64/98/569336498.db2.gz DLRYBKUTCWDNDL-UHFFFAOYSA-N 0 0 437.477 3.796 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 ZINC000020419024 569365215 /nfs/dbraw/zinc/36/52/15/569365215.db2.gz ZYGUJAOLYXIVQE-UHFFFAOYSA-N 0 0 430.463 3.872 50 5 IHBARN CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291072 569391163 /nfs/dbraw/zinc/39/11/63/569391163.db2.gz GPTDNXUAVFJLGE-UHFFFAOYSA-N 0 0 441.513 3.542 50 5 IHBARN NC(=O)c1c2c(sc1NC(=O)CSc1nc3ccc([N+](=O)[O-])cc3s1)CCC2 ZINC000002619961 569410849 /nfs/dbraw/zinc/41/08/49/569410849.db2.gz QJECWDXUTDHUHT-UHFFFAOYSA-N 0 0 434.524 3.584 50 5 IHBARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000226257081 569417014 /nfs/dbraw/zinc/41/70/14/569417014.db2.gz ZGJQSPINOPAOTC-BHIFYINESA-N 0 0 445.431 3.655 50 5 IHBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1C(N)=O ZINC000002739781 569419188 /nfs/dbraw/zinc/41/91/88/569419188.db2.gz IGTBELKWVJPAQC-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746320 569419882 /nfs/dbraw/zinc/41/98/82/569419882.db2.gz DVZGQEIWFBRGBC-AWEZNQCLSA-N 0 0 441.498 3.690 50 5 IHBARN C[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 ZINC000002789997 569421240 /nfs/dbraw/zinc/42/12/40/569421240.db2.gz KIYSXTRIIAVPEH-LLVKDONJSA-N 0 0 435.469 3.877 50 5 IHBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCc1ccc2c(c1)OCO2 ZINC000002890893 569424282 /nfs/dbraw/zinc/42/42/82/569424282.db2.gz GIEOFDABPVHFER-UHFFFAOYSA-N 0 0 429.479 3.856 50 5 IHBARN CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002913326 569424702 /nfs/dbraw/zinc/42/47/02/569424702.db2.gz FCQNSHNBKDVOFL-JTQLQIEISA-N 0 0 427.741 3.740 50 5 IHBARN Cc1cccc(CN2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)c1 ZINC000029921056 569439433 /nfs/dbraw/zinc/43/94/33/569439433.db2.gz NMCGCRAIEJQGBA-UHFFFAOYSA-N 0 0 425.532 3.808 50 5 IHBARN COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003223939 569442104 /nfs/dbraw/zinc/44/21/04/569442104.db2.gz VYIKGDFHNNRSAZ-UHFFFAOYSA-N 0 0 445.431 3.546 50 5 IHBARN CCOc1ccc(-n2cc(OC(C)=O)c3c2nc(C)n2c(=O)c4ccccc4nc32)cc1 ZINC000003270875 569443583 /nfs/dbraw/zinc/44/35/83/569443583.db2.gz BOYVKFOVBGSCQE-UHFFFAOYSA-N 0 0 428.448 3.819 50 5 IHBARN CSc1ccc(S(=O)(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000003307084 569445307 /nfs/dbraw/zinc/44/53/07/569445307.db2.gz DCJGJDLWTYNZRT-UHFFFAOYSA-N 0 0 434.417 3.748 50 5 IHBARN COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1 ZINC000003332996 569446529 /nfs/dbraw/zinc/44/65/29/569446529.db2.gz GBBCXYVWMWSBDK-UHFFFAOYSA-N 0 0 427.438 3.831 50 5 IHBARN O=C(Nc1ccc(OCc2cccs2)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000058079304 569446754 /nfs/dbraw/zinc/44/67/54/569446754.db2.gz RCYUHBYACZZHCF-UHFFFAOYSA-N 0 0 439.497 3.984 50 5 IHBARN Cc1cccc(N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2)c1C ZINC000058160423 569448853 /nfs/dbraw/zinc/44/88/53/569448853.db2.gz ZXIIKEWTJFPAGH-UHFFFAOYSA-N 0 0 447.333 3.735 50 5 IHBARN O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCC(c1ccccc1)c1ccccc1 ZINC000003421502 569450439 /nfs/dbraw/zinc/45/04/39/569450439.db2.gz UNNQTYYLURFSOL-UHFFFAOYSA-N 0 0 442.475 3.643 50 5 IHBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccco1 ZINC000003877957 569456770 /nfs/dbraw/zinc/45/67/70/569456770.db2.gz NCVNWUZYWVPJNU-GFCCVEGCSA-N 0 0 437.692 3.601 50 5 IHBARN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cc2c(c(Cl)c1)OCO2 ZINC000058907905 569458007 /nfs/dbraw/zinc/45/80/07/569458007.db2.gz OTLNNUPOCYVGOE-UHFFFAOYSA-N 0 0 445.815 3.918 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br ZINC000004289869 569461892 /nfs/dbraw/zinc/46/18/92/569461892.db2.gz MTKFOHNIXCYGHR-UHFFFAOYSA-N 0 0 441.234 3.644 50 5 IHBARN Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1)CCCC3 ZINC000008435611 569464303 /nfs/dbraw/zinc/46/43/03/569464303.db2.gz WMOYHOHYIGRFBU-UHFFFAOYSA-N 0 0 430.511 3.513 50 5 IHBARN COc1ccc(NC(=O)COc2ccc(C(=O)NCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000008717308 569470971 /nfs/dbraw/zinc/47/09/71/569470971.db2.gz ZIPUEBSXJOCINF-UHFFFAOYSA-N 0 0 435.436 3.551 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000008722319 569471834 /nfs/dbraw/zinc/47/18/34/569471834.db2.gz KHKNIJAPCFEGBA-MRXNPFEDSA-N 0 0 432.458 3.608 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H](C)SC2=N1 ZINC000008856600 569479785 /nfs/dbraw/zinc/47/97/85/569479785.db2.gz DFOXDPLPYLSJHJ-AUUYWEPGSA-N 0 0 437.477 3.987 50 5 IHBARN COCCNc1ccc(C(=O)N[C@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1[N+](=O)[O-] ZINC000040068543 569485113 /nfs/dbraw/zinc/48/51/13/569485113.db2.gz FVIKKTUENDYJDH-CQSZACIVSA-N 0 0 441.463 3.777 50 5 IHBARN CCc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009357412 569525586 /nfs/dbraw/zinc/52/55/86/569525586.db2.gz VNDFNMUVVIXRHY-KRWDZBQOSA-N 0 0 436.917 3.640 50 5 IHBARN CC1CCC(NS(=O)(=O)c2ccc(N(C)CCc3ccccn3)c([N+](=O)[O-])c2)CC1 ZINC000009468335 569538634 /nfs/dbraw/zinc/53/86/34/569538634.db2.gz OVGHQMJQDFJPNS-UHFFFAOYSA-N 0 0 432.546 3.526 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCCOc1ccc(Cl)cc1 ZINC000009500090 569541511 /nfs/dbraw/zinc/54/15/11/569541511.db2.gz RYLYKBIGLPKBKO-UHFFFAOYSA-N 0 0 440.905 3.881 50 5 IHBARN CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000009512369 569542936 /nfs/dbraw/zinc/54/29/36/569542936.db2.gz GXJYUKQFVSHMPE-QFIPXVFZSA-N 0 0 427.432 3.863 50 5 IHBARN Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000009619482 569553443 /nfs/dbraw/zinc/55/34/43/569553443.db2.gz KLVZUEPRKYNOFZ-UHFFFAOYSA-N 0 0 439.424 3.883 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C)Cc1ccccc1 ZINC000009631272 569553750 /nfs/dbraw/zinc/55/37/50/569553750.db2.gz ARXDNIDUJKRUKJ-ZDUSSCGKSA-N 0 0 439.390 3.616 50 5 IHBARN Cc1ccccc1NC(=O)COC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009636245 569554749 /nfs/dbraw/zinc/55/47/49/569554749.db2.gz ICSYUPSIVSZBCM-LBPRGKRZSA-N 0 0 425.363 3.904 50 5 IHBARN Cc1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662706 569557159 /nfs/dbraw/zinc/55/71/59/569557159.db2.gz YGAYRZKASAPGEP-UHFFFAOYSA-N 0 0 435.484 3.635 50 5 IHBARN CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1 ZINC000009707666 569561623 /nfs/dbraw/zinc/56/16/23/569561623.db2.gz CEAHEDXVSVYFNW-UHFFFAOYSA-N 0 0 444.450 3.515 50 5 IHBARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2=O)cc1 ZINC000009715670 569563109 /nfs/dbraw/zinc/56/31/09/569563109.db2.gz NRCYNFQFLCSFHR-QHCPKHFHSA-N 0 0 439.468 3.726 50 5 IHBARN O=C(COCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(OCCc2ccccc2)cc1 ZINC000009763591 569566671 /nfs/dbraw/zinc/56/66/71/569566671.db2.gz ZJHPZYRRUDIROS-UHFFFAOYSA-N 0 0 449.463 3.810 50 5 IHBARN COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CSc2ccc(F)cc2)cc1=O ZINC000009816044 569569207 /nfs/dbraw/zinc/56/92/07/569569207.db2.gz JIIYHZGLMFEIEB-UHFFFAOYSA-N 0 0 443.456 3.835 50 5 IHBARN CSc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000009961160 569575601 /nfs/dbraw/zinc/57/56/01/569575601.db2.gz ITMMHXHCJYDNKE-LLVKDONJSA-N 0 0 444.918 3.553 50 5 IHBARN COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009971661 569576336 /nfs/dbraw/zinc/57/63/36/569576336.db2.gz ZTVXAADKXLRMSG-UHFFFAOYSA-N 0 0 426.450 3.948 50 5 IHBARN COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1C ZINC000009988622 569576846 /nfs/dbraw/zinc/57/68/46/569576846.db2.gz NHQXPEZYESTJRR-UHFFFAOYSA-N 0 0 426.381 3.626 50 5 IHBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000010187825 569578686 /nfs/dbraw/zinc/57/86/86/569578686.db2.gz HANMIAFSTDKCJC-UHFFFAOYSA-N 0 0 428.788 3.619 50 5 IHBARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2nccs2)C1=O ZINC000010233236 569579593 /nfs/dbraw/zinc/57/95/93/569579593.db2.gz WWNRIMIUFYBYRY-QGZVFWFLSA-N 0 0 435.417 3.916 50 5 IHBARN Cc1cccn2cc(COc3ccc(C(=O)NCCNc4ccccc4[N+](=O)[O-])cc3)nc12 ZINC000010356090 569581446 /nfs/dbraw/zinc/58/14/46/569581446.db2.gz SXARQZCHSZEWIK-UHFFFAOYSA-N 0 0 445.479 3.972 50 5 IHBARN Cc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1Br ZINC000008444449 132282140 /nfs/dbraw/zinc/28/21/40/132282140.db2.gz BXKMVJVFAWTUIR-UHFFFAOYSA-N 0 0 434.250 3.782 50 5 IHBARN COc1cccc(N2CCN(C(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)CC2)c1 ZINC000009545131 132321075 /nfs/dbraw/zinc/32/10/75/132321075.db2.gz RPPUILXODATFCH-UHFFFAOYSA-N 0 0 438.528 3.946 50 5 IHBARN Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1 ZINC000009846251 132330022 /nfs/dbraw/zinc/33/00/22/132330022.db2.gz KNUVIOBZFZLTGI-UHFFFAOYSA-N 0 0 437.418 3.958 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1N1CCOCC1 ZINC000009907814 132331303 /nfs/dbraw/zinc/33/13/03/132331303.db2.gz XHUIISKCZSHWAQ-UHFFFAOYSA-N 0 0 427.457 3.559 50 5 IHBARN CCCOc1ccc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC ZINC000009544497 520337310 /nfs/dbraw/zinc/33/73/10/520337310.db2.gz SIACRSMAZNVOGE-UHFFFAOYSA-N 0 0 432.429 3.505 50 5 IHBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1c1ccc2c(c1)OCO2 ZINC000012816930 520814956 /nfs/dbraw/zinc/81/49/56/520814956.db2.gz MTCXVVLJOHEBBD-HXUWFJFHSA-N 0 0 439.424 3.820 50 5 IHBARN CCOC(=O)[C@H](C(C)C)N(Cc1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020677971 521185983 /nfs/dbraw/zinc/18/59/83/521185983.db2.gz MYIRLRDBIMWTTC-FQEVSTJZSA-N 0 0 434.514 3.682 50 5 IHBARN CCOC(=O)[C@H]([C@@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020678136 521273514 /nfs/dbraw/zinc/27/35/14/521273514.db2.gz AOMDXIHAZPHUAW-JXFKEZNVSA-N 0 0 434.514 3.764 50 5 IHBARN COC(=O)c1ccc(/C=C/C(=O)OCc2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1 ZINC000012724936 521934603 /nfs/dbraw/zinc/93/46/03/521934603.db2.gz ZVNSJAKIBHBNAQ-VMPITWQZSA-N 0 0 437.351 3.748 50 5 IHBARN CC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035776473 523941856 /nfs/dbraw/zinc/94/18/56/523941856.db2.gz GNZYGQRTRXXAOA-IDJPSDCMSA-N 0 0 432.498 3.774 50 5 IHBARN Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000016425877 524500248 /nfs/dbraw/zinc/50/02/48/524500248.db2.gz JZCBRSSFEBIDMA-UHFFFAOYSA-N 0 0 429.484 3.667 50 5 IHBARN COc1ccc(NC(=O)c2ccccc2O[C@H](C)C(=O)Nc2nccs2)c([N+](=O)[O-])c1 ZINC000012380989 524646164 /nfs/dbraw/zinc/64/61/64/524646164.db2.gz YRHOQQGTIPHMID-GFCCVEGCSA-N 0 0 442.453 3.718 50 5 IHBARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000012657697 524987400 /nfs/dbraw/zinc/98/74/00/524987400.db2.gz FONNFORFBBUXHO-SJORKVTESA-N 0 0 437.496 3.966 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 ZINC000009891928 525546050 /nfs/dbraw/zinc/54/60/50/525546050.db2.gz HJJUQHAOCWOEGH-UHFFFAOYSA-N 0 0 446.573 3.872 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000012653906 525648817 /nfs/dbraw/zinc/64/88/17/525648817.db2.gz HTCCSKZTEHAQOX-SGMGOOAPSA-N 0 0 431.411 3.652 50 5 IHBARN Cc1c(NC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662692 525862241 /nfs/dbraw/zinc/86/22/41/525862241.db2.gz ABOWCINXIWUEQV-INIZCTEOSA-N 0 0 449.511 3.881 50 5 IHBARN C[C@@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000017258429 525888927 /nfs/dbraw/zinc/88/89/27/525888927.db2.gz KDLZGKYUYRZMAH-GFCCVEGCSA-N 0 0 434.832 3.522 50 5 IHBARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1CCc1cccs1 ZINC000021939829 526211747 /nfs/dbraw/zinc/21/17/47/526211747.db2.gz FYZYRTGTRXQVDW-UHFFFAOYSA-N 0 0 427.482 3.939 50 5 IHBARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000009669536 526296445 /nfs/dbraw/zinc/29/64/45/526296445.db2.gz NDHDAPAONBLLFG-UHFFFAOYSA-N 0 0 439.903 3.764 50 5 IHBARN Cc1noc(-c2ccc(C(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)n1 ZINC000012522587 526449958 /nfs/dbraw/zinc/44/99/58/526449958.db2.gz WTYSBJQULIHEBB-UHFFFAOYSA-N 0 0 435.362 3.814 50 5 IHBARN O=C(c1cc2c(s1)c1ccccc1[nH]c2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020216316 526634669 /nfs/dbraw/zinc/63/46/69/526634669.db2.gz PKEZXTACPRUSSS-UHFFFAOYSA-N 0 0 434.477 3.613 50 5 IHBARN O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012563381 526656952 /nfs/dbraw/zinc/65/69/52/526656952.db2.gz KBMRSBCXCFQZMU-UHFFFAOYSA-N 0 0 442.422 3.809 50 5 IHBARN Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020603408 527531448 /nfs/dbraw/zinc/53/14/48/527531448.db2.gz KKFHCNWFIKKYJG-UHFFFAOYSA-N 0 0 449.515 3.749 50 5 IHBARN CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000009906324 535332107 /nfs/dbraw/zinc/33/21/07/535332107.db2.gz PBHMPWGQYUTYTG-UHFFFAOYSA-N 0 0 432.864 3.686 50 5 IHBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002247961 555762267 /nfs/dbraw/zinc/76/22/67/555762267.db2.gz VCSPOUKVJVKIAU-SFHVURJKSA-N 0 0 441.491 3.780 50 5 IHBARN COc1ccc(CNC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1F ZINC000032803652 556367529 /nfs/dbraw/zinc/36/75/29/556367529.db2.gz ZXDBEPNXENXYLU-UHFFFAOYSA-N 0 0 430.358 3.673 50 5 IHBARN CC(C)(C)OC(=O)NC[C@H](Nc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C1CCCCC1 ZINC000072275432 556455037 /nfs/dbraw/zinc/45/50/37/556455037.db2.gz JFOFAHQLYUUURO-KRWDZBQOSA-N 0 0 431.493 3.717 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100722370 556657563 /nfs/dbraw/zinc/65/75/63/556657563.db2.gz ILTXKNHWZXTCFB-BHDDXSALSA-N 0 0 429.432 3.642 50 5 IHBARN CCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013521931 556680422 /nfs/dbraw/zinc/68/04/22/556680422.db2.gz PRAILFIPPHRUOO-JTQLQIEISA-N 0 0 427.335 3.591 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCCc2c[nH]nc2C)c([N+](=O)[O-])c1 ZINC000024204765 556690251 /nfs/dbraw/zinc/69/02/51/556690251.db2.gz VSPOKPPIGUTWQU-UHFFFAOYSA-N 0 0 443.529 3.886 50 5 IHBARN O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(-c3ccc(F)cc3)nn12 ZINC000013757929 556727784 /nfs/dbraw/zinc/72/77/84/556727784.db2.gz MHEOEIRTNZOOQO-WQRHYEAKSA-N 0 0 434.408 3.673 50 5 IHBARN COc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c(C)cc1[N+](=O)[O-] ZINC000013777885 556731248 /nfs/dbraw/zinc/73/12/48/556731248.db2.gz MMMCHSSGUNPDDT-UHFFFAOYSA-N 0 0 443.485 3.753 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])s1)N(CCCN1CCOCC1)c1nc2ccccc2s1 ZINC000022997250 556839151 /nfs/dbraw/zinc/83/91/51/556839151.db2.gz HJCYZKFEVUBORB-UHFFFAOYSA-N 0 0 432.527 3.635 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732496 556980671 /nfs/dbraw/zinc/98/06/71/556980671.db2.gz LIUYHHHECMEOLP-JKHABCDFSA-N 0 0 446.438 3.505 50 5 IHBARN CCOC(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc([N+](=O)[O-])c1 ZINC000010856530 557040525 /nfs/dbraw/zinc/04/05/25/557040525.db2.gz ZMKNEXUCDNGOFS-UHFFFAOYSA-N 0 0 425.393 3.852 50 5 IHBARN CCOC(=O)[C@H]1CCCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)C1 ZINC000017296888 557046752 /nfs/dbraw/zinc/04/67/52/557046752.db2.gz PRLSKQPHGIYKQR-HNNXBMFYSA-N 0 0 442.497 3.695 50 5 IHBARN CC(C)OC(=O)C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-] ZINC000049590274 557117002 /nfs/dbraw/zinc/11/70/02/557117002.db2.gz WZKUQENNEDXQCG-SFHVURJKSA-N 0 0 430.432 3.896 50 5 IHBARN COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000014945407 557123489 /nfs/dbraw/zinc/12/34/89/557123489.db2.gz WVZMNEKHUCEUOF-UHFFFAOYSA-N 0 0 432.483 3.861 50 5 IHBARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(C(=O)OC)c1C ZINC000000671747 557132876 /nfs/dbraw/zinc/13/28/76/557132876.db2.gz NAPNMUGLIZEQNB-UHFFFAOYSA-N 0 0 433.486 3.794 50 5 IHBARN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc2ncsc2c1 ZINC000100877352 557195705 /nfs/dbraw/zinc/19/57/05/557195705.db2.gz HEBMMUVGLMQBAK-VZCXRCSSSA-N 0 0 442.478 3.525 50 5 IHBARN COc1ccc([C@H]2CCCCCN2C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000024392604 557229357 /nfs/dbraw/zinc/22/93/57/557229357.db2.gz MNZAKZFCSXELQR-OAQYLSRUSA-N 0 0 425.485 3.867 50 5 IHBARN C[C@@H](C(=O)N[C@@H](c1cccs1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000026939999 557251661 /nfs/dbraw/zinc/25/16/61/557251661.db2.gz NBIYWIALKXRTFU-ORAYPTAESA-N 0 0 435.461 3.547 50 5 IHBARN CCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1ccccn1c2=O ZINC000101078789 557282548 /nfs/dbraw/zinc/28/25/48/557282548.db2.gz YYEOUANQGZQWMQ-UHFFFAOYSA-N 0 0 429.524 3.557 50 5 IHBARN CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102098671 557312462 /nfs/dbraw/zinc/31/24/62/557312462.db2.gz RDOMBYALRRQHJV-UHFFFAOYSA-N 0 0 439.428 3.894 50 5 IHBARN COc1ccc(-c2cn3cc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)sc3n2)cc1OC ZINC000033401786 557334266 /nfs/dbraw/zinc/33/42/66/557334266.db2.gz GUXNRZNJPVDDJZ-UHFFFAOYSA-N 0 0 445.478 3.821 50 5 IHBARN CCOc1ccc(CCNC(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OCC ZINC000072333697 557347659 /nfs/dbraw/zinc/34/76/59/557347659.db2.gz WYSJKSHFPUAKRX-UHFFFAOYSA-N 0 0 444.513 3.720 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000102713459 557374353 /nfs/dbraw/zinc/37/43/53/557374353.db2.gz IOSCYWBRIHXQPY-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102744749 557377453 /nfs/dbraw/zinc/37/74/53/557377453.db2.gz NMDCUQHAPVTSMT-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102744582 557377460 /nfs/dbraw/zinc/37/74/60/557377460.db2.gz ZOKVJUKWKKGWFH-BUXKBTBVSA-N 0 0 444.513 3.648 50 5 IHBARN CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000102744565 557377474 /nfs/dbraw/zinc/37/74/74/557377474.db2.gz BBKFFGRMKCMOQT-HXPMCKFVSA-N 0 0 444.513 3.648 50 5 IHBARN Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-] ZINC000024471109 557417034 /nfs/dbraw/zinc/41/70/34/557417034.db2.gz RHFMIHJEYJJPNW-UHFFFAOYSA-N 0 0 432.889 3.911 50 5 IHBARN COc1ccc(C)cc1[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110323140 557512683 /nfs/dbraw/zinc/51/26/83/557512683.db2.gz JMJHTSRWMQZXEB-JXFKEZNVSA-N 0 0 425.485 3.702 50 5 IHBARN Cc1cccnc1NC(=O)[C@H]1CCCN([C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1 ZINC000106922171 557533363 /nfs/dbraw/zinc/53/33/63/557533363.db2.gz RZQQKMXCGXQADD-WBVHZDCISA-N 0 0 436.472 3.760 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000000893023 557858853 /nfs/dbraw/zinc/85/88/53/557858853.db2.gz MTSKRMDQMQMENG-UHFFFAOYSA-N 0 0 429.476 3.711 50 5 IHBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000003341076 562934457 /nfs/dbraw/zinc/93/44/57/562934457.db2.gz XNIVVIAZFBWMSW-DQBOXZGESA-N 0 0 441.440 3.600 50 5 IHBARN C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000003443560 562935886 /nfs/dbraw/zinc/93/58/86/562935886.db2.gz XMHISVYXUHQDBN-NSHDSACASA-N 0 0 443.353 3.617 50 5 IHBARN COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCC2)cc1OC ZINC000004208016 562942691 /nfs/dbraw/zinc/94/26/91/562942691.db2.gz QZIGJPHBMDXUDU-UHFFFAOYSA-N 0 0 429.429 3.762 50 5 IHBARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc21 ZINC000000944194 568641607 /nfs/dbraw/zinc/64/16/07/568641607.db2.gz KMCQVGWWCMYYRZ-HXUWFJFHSA-N 0 0 427.482 3.690 50 5 IHBARN O=c1c2c(noc2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c(=O)n1-c1ccccc1 ZINC000001042204 568654109 /nfs/dbraw/zinc/65/41/09/568654109.db2.gz TVMXTPVXCXROGR-UHFFFAOYSA-N 0 0 426.388 3.705 50 5 IHBARN Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C ZINC000001078770 568654980 /nfs/dbraw/zinc/65/49/80/568654980.db2.gz RUUQUPLEZJIMPJ-UHFFFAOYSA-N 0 0 427.486 3.650 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-] ZINC000001068609 568655633 /nfs/dbraw/zinc/65/56/33/568655633.db2.gz GUCSMUWHJDJKJA-UHFFFAOYSA-N 0 0 428.239 3.632 50 5 IHBARN CCOC(=O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(S(=O)(=O)CC(C)C)c12 ZINC000001072699 568657628 /nfs/dbraw/zinc/65/76/28/568657628.db2.gz VWXDVZVENSHAPO-UHFFFAOYSA-N 0 0 431.470 3.540 50 5 IHBARN COc1ccccc1NC(=O)Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000001113708 568659442 /nfs/dbraw/zinc/65/94/42/568659442.db2.gz GQBDFXIKGQWKFN-UHFFFAOYSA-N 0 0 430.420 3.619 50 5 IHBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000001141849 568660859 /nfs/dbraw/zinc/66/08/59/568660859.db2.gz JAWCJKVAHXWVIX-UHFFFAOYSA-N 0 0 425.466 3.990 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000001176935 568732841 /nfs/dbraw/zinc/73/28/41/568732841.db2.gz XUGPEGSRLDOGCN-YVLHZVERSA-N 0 0 427.438 3.587 50 5 IHBARN CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])c2)sc(C)c1-c1ccc(C)cc1 ZINC000025586446 568736309 /nfs/dbraw/zinc/73/63/09/568736309.db2.gz QUHBILVAFQPNDM-UHFFFAOYSA-N 0 0 428.470 3.952 50 5 IHBARN O=C(Oc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015746229 568819685 /nfs/dbraw/zinc/81/96/85/568819685.db2.gz PBDVASZXVRCYPU-UDWIEESQSA-N 0 0 443.440 3.584 50 5 IHBARN CC[C@H](C)n1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccccn1c2=O ZINC000100633094 568838964 /nfs/dbraw/zinc/83/89/64/568838964.db2.gz FOBYVWQBFGEOAL-ZDUSSCGKSA-N 0 0 442.928 3.586 50 5 IHBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C3CCCC3)c2=N)cc1 ZINC000100679655 568838991 /nfs/dbraw/zinc/83/89/91/568838991.db2.gz QIKQDNLOFVFZDV-UHFFFAOYSA-N 0 0 448.548 3.693 50 5 IHBARN O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015881999 568856359 /nfs/dbraw/zinc/85/63/59/568856359.db2.gz SSEWUYCTTLCUGF-SFHVURJKSA-N 0 0 434.470 3.740 50 5 IHBARN COc1cc(NC(=O)CSc2n[nH]c(COc3ccc(C)cc3)n2)c(C)cc1[N+](=O)[O-] ZINC000016043913 568868074 /nfs/dbraw/zinc/86/80/74/568868074.db2.gz JVDRAJSSXZMOIB-UHFFFAOYSA-N 0 0 443.485 3.648 50 5 IHBARN C[C@H](OC(=O)CCc1ccc2c(c1)OCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012949534 568871797 /nfs/dbraw/zinc/87/17/97/568871797.db2.gz QQSHUDGVOCLLOF-ZDUSSCGKSA-N 0 0 425.397 3.653 50 5 IHBARN COc1cc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc([N+](=O)[O-])c1[O-] ZINC000016386254 568886638 /nfs/dbraw/zinc/88/66/38/568886638.db2.gz OGAILCKEADTKPP-IZZDOVSWSA-N 0 0 433.342 3.982 50 5 IHBARN O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000016447750 568903398 /nfs/dbraw/zinc/90/33/98/568903398.db2.gz UCHGNUBGJCCOHU-UHFFFAOYSA-N 0 0 428.558 3.768 50 5 IHBARN COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O ZINC000001747139 568904157 /nfs/dbraw/zinc/90/41/57/568904157.db2.gz LNSIXVJBOBTZAJ-WYMLVPIESA-N 0 0 438.436 3.705 50 5 IHBARN O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001838848 568916010 /nfs/dbraw/zinc/91/60/10/568916010.db2.gz JLAWNAAVHYVIKV-UHFFFAOYSA-N 0 0 434.404 3.543 50 5 IHBARN Cc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000001868838 568917079 /nfs/dbraw/zinc/91/70/79/568917079.db2.gz WEFCVNNWMABYOU-QGZVFWFLSA-N 0 0 434.433 3.919 50 5 IHBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006474728 568919863 /nfs/dbraw/zinc/91/98/63/568919863.db2.gz XCYMEFDOVKWQKX-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(-c2nnco2)cc1 ZINC000013096926 568925025 /nfs/dbraw/zinc/92/50/25/568925025.db2.gz MIMFXCIQUDRCAI-UHFFFAOYSA-N 0 0 430.442 3.612 50 5 IHBARN COC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792270 568927124 /nfs/dbraw/zinc/92/71/24/568927124.db2.gz NPVAXRKQRKGLEE-GFCCVEGCSA-N 0 0 432.432 3.549 50 5 biogenic IHBARN Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])ccc12 ZINC000089568509 568937808 /nfs/dbraw/zinc/93/78/08/568937808.db2.gz NNQNPHXIHVNWOQ-UHFFFAOYSA-N 0 0 444.465 3.977 50 5 IHBARN CCCCn1c(CN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000065322453 569136754 /nfs/dbraw/zinc/13/67/54/569136754.db2.gz JOMVBABBELIZFA-UHFFFAOYSA-N 0 0 437.500 3.829 50 5 IHBARN O=C(c1ccccc1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037263835 569144120 /nfs/dbraw/zinc/14/41/20/569144120.db2.gz JEZMGADUZOPLGU-UHFFFAOYSA-N 0 0 447.520 3.929 50 5 IHBARN CCNc1ccc(C(=O)Nc2c(Br)cccc2CC(=O)OC)cc1[N+](=O)[O-] ZINC000170612308 569145929 /nfs/dbraw/zinc/14/59/29/569145929.db2.gz NQKNBXRIRPBCHF-UHFFFAOYSA-N 0 0 436.262 3.757 50 5 IHBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)c1 ZINC000027472425 569213959 /nfs/dbraw/zinc/21/39/59/569213959.db2.gz FAKSBHSUFKFRMG-OAHLLOKOSA-N 0 0 429.317 3.794 50 5 IHBARN O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nn1c(=O)c2ccccc2nc1-c1ccccc1F ZINC000027528470 569263702 /nfs/dbraw/zinc/26/37/02/569263702.db2.gz OWDUFMFZVVVLOC-SDNWHVSQSA-N 0 0 430.395 3.894 50 5 IHBARN O=c1n(Cc2ccccc2)c2cc(Br)c([N+](=O)[O-])nc2n1Cc1ccccc1 ZINC000002362507 569286378 /nfs/dbraw/zinc/28/63/78/569286378.db2.gz DWWINHHJKWPACN-UHFFFAOYSA-N 0 0 439.269 3.965 50 5 IHBARN CC(C)c1ccc(-n2cnn(-c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c2=O)cc1 ZINC000008925827 569292440 /nfs/dbraw/zinc/29/24/40/569292440.db2.gz HDGSHYPTTZBINH-UHFFFAOYSA-N 0 0 437.334 3.982 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(OC)cc1 ZINC000009805405 569297988 /nfs/dbraw/zinc/29/79/88/569297988.db2.gz UMXHYXLXRMVEJC-UHFFFAOYSA-N 0 0 427.486 3.921 50 5 IHBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1C(=O)NC1CC1 ZINC000013074583 569308739 /nfs/dbraw/zinc/30/87/39/569308739.db2.gz PYGFTPBWOXKFRK-UHFFFAOYSA-N 0 0 449.419 3.543 50 5 IHBARN O=C(NCCc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccccc1 ZINC000013129670 569311244 /nfs/dbraw/zinc/31/12/44/569311244.db2.gz WZIGWCITADBHRN-UHFFFAOYSA-N 0 0 443.503 3.696 50 5 IHBARN Cc1ccc(NC(=O)COC(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1C ZINC000013146100 569311957 /nfs/dbraw/zinc/31/19/57/569311957.db2.gz WXZPCQUXULKRDQ-UHFFFAOYSA-N 0 0 445.435 3.741 50 5 IHBARN CCn1ccnc1CN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@@H]1C ZINC000078797328 569318993 /nfs/dbraw/zinc/31/89/93/569318993.db2.gz PNZPFTSDERJYOE-SFHVURJKSA-N 0 0 433.512 3.753 50 5 IHBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nc(C2CC2)no1 ZINC000079063740 569324295 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IHBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(N)=O ZINC000002736796 569419035 /nfs/dbraw/zinc/41/90/35/569419035.db2.gz CXBILSMOBNTCRJ-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002835509 569423089 /nfs/dbraw/zinc/42/30/89/569423089.db2.gz UBTZLKHFDCPLNC-UHFFFAOYSA-N 0 0 448.302 3.884 50 5 IHBARN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c1 ZINC000002873035 569423833 /nfs/dbraw/zinc/42/38/33/569423833.db2.gz NGEPYYPBNQWMAD-UHFFFAOYSA-N 0 0 426.454 3.892 50 5 IHBARN O=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945462 569428046 /nfs/dbraw/zinc/42/80/46/569428046.db2.gz MAMHPDUEKLLMDC-OAQYLSRUSA-N 0 0 438.459 3.620 50 5 IHBARN O=C(Oc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1)c1cccc([N+](=O)[O-])c1 ZINC000002979314 569433389 /nfs/dbraw/zinc/43/33/89/569433389.db2.gz CKTBLNYLALEPRF-KRWDZBQOSA-N 0 0 445.431 3.806 50 5 IHBARN CCOC(=O)CCCCN(Cc1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003028529 569436486 /nfs/dbraw/zinc/43/64/86/569436486.db2.gz IMLXTERHWISLSA-UHFFFAOYSA-N 0 0 438.477 3.658 50 5 IHBARN CCOC(=O)C(C)(C)N(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033566 569437906 /nfs/dbraw/zinc/43/79/06/569437906.db2.gz QRZXSWADUGDCRX-UHFFFAOYSA-N 0 0 440.905 3.781 50 5 IHBARN C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057536179 569439440 /nfs/dbraw/zinc/43/94/40/569439440.db2.gz GHLRIJZPUFSUOH-AWEZNQCLSA-N 0 0 441.438 3.570 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@@H]3CCCC[C@H]32)c([N+](=O)[O-])c1 ZINC000230168024 569439814 /nfs/dbraw/zinc/43/98/14/569439814.db2.gz PUHYDEUYLPJYDX-IFMALSPDSA-N 0 0 445.541 3.958 50 5 IHBARN Cc1ccc(NC(=O)CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)cc1[N+](=O)[O-] ZINC000058166302 569449141 /nfs/dbraw/zinc/44/91/41/569449141.db2.gz WYGMQBILACBFOW-MRXNPFEDSA-N 0 0 439.447 3.910 50 5 IHBARN O=C(Cn1c2ccccc2nc1C(F)(F)F)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003415679 569450233 /nfs/dbraw/zinc/45/02/33/569450233.db2.gz DAJTUOLQBGDEPI-UHFFFAOYSA-N 0 0 437.330 3.573 50 5 IHBARN COCCN(C(=O)Cc1ccc(OC)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003437613 569451065 /nfs/dbraw/zinc/45/10/65/569451065.db2.gz DBKYUZHKFYEHDX-UHFFFAOYSA-N 0 0 427.482 3.949 50 5 IHBARN COc1cc2c(cc1NC(=O)CN1C(=O)c3cccc([N+](=O)[O-])c3C1=O)oc1ccccc12 ZINC000003493658 569452641 /nfs/dbraw/zinc/45/26/41/569452641.db2.gz RGQAHNKVBUFRIN-UHFFFAOYSA-N 0 0 445.387 3.738 50 5 IHBARN C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000031535516 569456668 /nfs/dbraw/zinc/45/66/68/569456668.db2.gz GCIRHOJYGFXWQB-AWEZNQCLSA-N 0 0 441.875 3.817 50 5 IHBARN CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003878119 569456822 /nfs/dbraw/zinc/45/68/22/569456822.db2.gz MSPDJEAUQDFYKH-LBPRGKRZSA-N 0 0 427.741 3.740 50 5 IHBARN CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)c1 ZINC000004089571 569458872 /nfs/dbraw/zinc/45/88/72/569458872.db2.gz QFMHKRROMZNNFO-UHFFFAOYSA-N 0 0 430.486 3.859 50 5 IHBARN CC(C)[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)N1C(=O)c2ccccc2C1=O ZINC000004290087 569461831 /nfs/dbraw/zinc/46/18/31/569461831.db2.gz BNVNNIFBPGBAEQ-MRXNPFEDSA-N 0 0 446.257 3.617 50 5 IHBARN CNS(=O)(=O)c1ccc(NCc2ccccc2COc2ccccc2)c([N+](=O)[O-])c1 ZINC000008706729 569470568 /nfs/dbraw/zinc/47/05/68/569470568.db2.gz MHMVQRPUBUSTPJ-UHFFFAOYSA-N 0 0 427.482 3.694 50 5 IHBARN COc1ccc(C(=O)CN2C(=O)c3ccccc3O[C@@H](c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000008737853 569472702 /nfs/dbraw/zinc/47/27/02/569472702.db2.gz KMLIJRCVFSPPMM-QFIPXVFZSA-N 0 0 446.415 3.589 50 5 IHBARN O=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008825635 569477460 /nfs/dbraw/zinc/47/74/60/569477460.db2.gz FAMUUOIMPHUBAR-UHFFFAOYSA-N 0 0 436.420 3.735 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2ncnc3ccccc32)CC1 ZINC000039930770 569482011 /nfs/dbraw/zinc/48/20/11/569482011.db2.gz FXUOCHNHDHSOAJ-UHFFFAOYSA-N 0 0 448.361 3.792 50 5 IHBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000040069677 569485467 /nfs/dbraw/zinc/48/54/67/569485467.db2.gz TYYIRNICFRSZCM-DZGCQCFKSA-N 0 0 446.301 3.930 50 5 IHBARN O=[N+]([O-])c1cnc2ccc(Br)cc2c1N1CCN(Cc2cccnc2)CC1 ZINC000040071560 569485785 /nfs/dbraw/zinc/48/57/85/569485785.db2.gz KCNDVCXKRWLXAL-UHFFFAOYSA-N 0 0 428.290 3.623 50 5 IHBARN Cc1nn(Cc2ccc(C(=O)NCCOc3cccc(Cl)c3)cc2)c(C)c1[N+](=O)[O-] ZINC000040113635 569488980 /nfs/dbraw/zinc/48/89/80/569488980.db2.gz DEXVXCJQTMSBAT-UHFFFAOYSA-N 0 0 428.876 3.919 50 5 IHBARN Cc1cc(N2CCC(n3c4ccccc4[nH]c3=O)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000040155611 569493967 /nfs/dbraw/zinc/49/39/67/569493967.db2.gz KGSUILWJJGHUME-UHFFFAOYSA-N 0 0 430.468 3.845 50 5 IHBARN 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CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000032943685 519605166 /nfs/dbraw/zinc/60/51/66/519605166.db2.gz PIQKWCIJOBCDPA-UHFFFAOYSA-N 0 0 427.891 3.508 50 5 IHBARN CC(C)OC(=O)C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1[N+](=O)[O-] ZINC000022188844 519747907 /nfs/dbraw/zinc/74/79/07/519747907.db2.gz SPSFNVSQZUAFNG-MRXNPFEDSA-N 0 0 448.859 3.832 50 5 IHBARN CCC(CC)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000012820165 521577228 /nfs/dbraw/zinc/57/72/28/521577228.db2.gz CJDLJMMJRNKLNM-UHFFFAOYSA-N 0 0 447.875 3.962 50 5 IHBARN CCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035769880 521686952 /nfs/dbraw/zinc/68/69/52/521686952.db2.gz HZBRZQJJUJPMFL-UHFFFAOYSA-N 0 0 444.465 3.759 50 5 IHBARN COc1cc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc(OC)c1 ZINC000021112449 522753966 /nfs/dbraw/zinc/75/39/66/522753966.db2.gz MYACYQDYBQWPOG-RMKNXTFCSA-N 0 0 445.453 3.880 50 5 IHBARN COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F ZINC000012591227 522964520 /nfs/dbraw/zinc/96/45/20/522964520.db2.gz AHKHDVIAZWNZJI-BUXKBTBVSA-N 0 0 449.410 3.950 50 5 IHBARN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000012594070 523220082 /nfs/dbraw/zinc/22/00/82/523220082.db2.gz ARXXDQWGWRWAFT-UHFFFAOYSA-N 0 0 437.327 3.926 50 5 IHBARN Cc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000035887760 524473162 /nfs/dbraw/zinc/47/31/62/524473162.db2.gz CEVHGOQSSBFXCW-UHFFFAOYSA-N 0 0 445.523 3.863 50 5 IHBARN COc1nc(-c2ccccc2)nc(Cl)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000012760066 524958415 /nfs/dbraw/zinc/95/84/15/524958415.db2.gz VBJALAAQRQQRNW-UHFFFAOYSA-N 0 0 429.776 3.874 50 5 IHBARN Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000012886177 525833114 /nfs/dbraw/zinc/83/31/14/525833114.db2.gz BNELCLISHVYISL-UHFFFAOYSA-N 0 0 431.514 3.649 50 5 IHBARN O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012137246 526385635 /nfs/dbraw/zinc/38/56/35/526385635.db2.gz QEXMPYUXGRNKAP-UHFFFAOYSA-N 0 0 435.889 3.627 50 5 IHBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000022878072 526425681 /nfs/dbraw/zinc/42/56/81/526425681.db2.gz QJZPNCGZRDFFIS-UHFFFAOYSA-N 0 0 437.433 3.513 50 5 IHBARN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)OCc1ccccc1 ZINC000022130676 526864082 /nfs/dbraw/zinc/86/40/82/526864082.db2.gz GYHNBMBPGWMVDK-QFIPXVFZSA-N 0 0 433.464 3.749 50 5 IHBARN O=C(COc1ccc(F)cc1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000024557981 526961001 /nfs/dbraw/zinc/96/10/01/526961001.db2.gz OMKRMYHREPNKPM-UHFFFAOYSA-N 0 0 445.344 3.619 50 5 IHBARN O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012883668 527192650 /nfs/dbraw/zinc/19/26/50/527192650.db2.gz DJUXKJIFFGNFHX-QGZVFWFLSA-N 0 0 441.868 3.569 50 5 IHBARN Cc1nn(-c2ccccc2)c(OC(=O)CC(C)C)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976836 527549407 /nfs/dbraw/zinc/54/94/07/527549407.db2.gz JYIPTQHXDOXRQG-UHFFFAOYSA-N 0 0 443.481 3.873 50 5 IHBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3c(cc(F)cc3F)s2)CC1 ZINC000015391708 527656055 /nfs/dbraw/zinc/65/60/55/527656055.db2.gz CAVOBMOEQKNPIL-UTCJRWHESA-N 0 0 430.436 3.845 50 5 IHBARN Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000000627686 555513485 /nfs/dbraw/zinc/51/34/85/555513485.db2.gz YEWNXKBOSWRTFV-UHFFFAOYSA-N 0 0 437.473 3.529 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000034781953 555894558 /nfs/dbraw/zinc/89/45/58/555894558.db2.gz OJXCPGRIORGZOB-UHFFFAOYSA-N 0 0 443.393 3.523 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000229869055 555995583 /nfs/dbraw/zinc/99/55/83/555995583.db2.gz AYUSIIUDFYQHOF-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc([C@H](CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000032829195 556416007 /nfs/dbraw/zinc/41/60/07/556416007.db2.gz TUEYJEQVFAGECH-HNNXBMFYSA-N 0 0 444.366 3.909 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000229997147 556432637 /nfs/dbraw/zinc/43/26/37/556432637.db2.gz JZKWMYLBDZSCOC-YPAWHYETSA-N 0 0 429.432 3.642 50 5 IHBARN O=C(c1nc2ccccc2s1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000011025989 556435655 /nfs/dbraw/zinc/43/56/55/556435655.db2.gz JZSFJBQTAZYNGT-UHFFFAOYSA-N 0 0 425.495 3.777 50 5 IHBARN COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000033000224 556653741 /nfs/dbraw/zinc/65/37/41/556653741.db2.gz WQPTWFCIAYSOIQ-UHFFFAOYSA-N 0 0 449.423 3.764 50 5 IHBARN Cc1ccc(C)c(S(=O)(=O)N(Cc2nnc(-c3cccc([N+](=O)[O-])c3)o2)C2CC2)c1 ZINC000010625047 556681585 /nfs/dbraw/zinc/68/15/85/556681585.db2.gz GBWCBEGWUJEKAU-UHFFFAOYSA-N 0 0 428.470 3.615 50 5 IHBARN COc1ccc(NC(=O)[C@@H](C)Sc2nnc3ccc(C(F)(F)F)cn32)c([N+](=O)[O-])c1 ZINC000024146271 556685103 /nfs/dbraw/zinc/68/51/03/556685103.db2.gz KAGBRMREILCDGN-SECBINFHSA-N 0 0 441.391 3.784 50 5 IHBARN CN(C)C(=O)[C@@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000005277643 556762108 /nfs/dbraw/zinc/76/21/08/556762108.db2.gz JDIIENKITKQALX-NRFANRHFSA-N 0 0 425.485 3.962 50 5 IHBARN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(I)cc2Cl)c1 ZINC000095634836 556821210 /nfs/dbraw/zinc/82/12/10/556821210.db2.gz MKLYHJUVEPVZMZ-UHFFFAOYSA-N 0 0 438.630 3.654 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997689 556838673 /nfs/dbraw/zinc/83/86/73/556838673.db2.gz BEVJTMAGAURUQU-UHFFFAOYSA-N 0 0 444.488 3.713 50 5 IHBARN O=C(c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)N1NC=C[C@@]1(O)C(F)(F)F ZINC000013960358 557008753 /nfs/dbraw/zinc/00/87/53/557008753.db2.gz GCYIXDYKERKIFM-OAHLLOKOSA-N 0 0 433.726 3.503 50 5 IHBARN CCOc1ccc(N2C[C@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1 ZINC000010904261 557090617 /nfs/dbraw/zinc/09/06/17/557090617.db2.gz MNGNNZHFXABAKU-OAHLLOKOSA-N 0 0 431.876 3.658 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 ZINC000000725832 557151275 /nfs/dbraw/zinc/15/12/75/557151275.db2.gz QLRCNIUJXPLVJK-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] ZINC000010970478 557182087 /nfs/dbraw/zinc/18/20/87/557182087.db2.gz FEBQANMGBQDQQN-UHFFFAOYSA-N 0 0 440.481 3.816 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(F)c4)c(O)c23)cc1 ZINC000100893361 557198976 /nfs/dbraw/zinc/19/89/76/557198976.db2.gz ITTYFZLFRMYERU-CTNGQTDRSA-N 0 0 430.395 3.516 50 5 IHBARN O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 ZINC000100036038 557212078 /nfs/dbraw/zinc/21/20/78/557212078.db2.gz WTXLNOWMVTWOHF-UHFFFAOYSA-N 0 0 431.100 3.857 50 5 IHBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(S(=O)(=O)N(C)C)cc(C)c1C ZINC000018093158 557236747 /nfs/dbraw/zinc/23/67/47/557236747.db2.gz MHHVBEDSQXGCQY-UHFFFAOYSA-N 0 0 448.545 3.560 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000000823188 557266338 /nfs/dbraw/zinc/26/63/38/557266338.db2.gz FFNOCMONTDMZEI-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN CCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101236537 557285130 /nfs/dbraw/zinc/28/51/30/557285130.db2.gz SCCFLGGXFSVPJD-UHFFFAOYSA-N 0 0 443.551 3.866 50 5 IHBARN O=c1c2c(nc(Sc3ccc([N+](=O)[O-])cn3)n1C[C@@H]1CCCO1)sc1c2CCC1 ZINC000023611152 557368894 /nfs/dbraw/zinc/36/88/94/557368894.db2.gz PRBGOAHFMRZJKQ-LBPRGKRZSA-N 0 0 430.511 3.580 50 5 IHBARN CN(Cc1ccccc1F)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl ZINC000225834453 557372601 /nfs/dbraw/zinc/37/26/01/557372601.db2.gz GFBNRWSGMMRCTB-UHFFFAOYSA-N 0 0 437.674 3.971 50 5 IHBARN CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102744585 557377426 /nfs/dbraw/zinc/37/74/26/557377426.db2.gz ZOKVJUKWKKGWFH-HXPMCKFVSA-N 0 0 444.513 3.648 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000102739905 557380494 /nfs/dbraw/zinc/38/04/94/557380494.db2.gz AYUSIIUDFYQHOF-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103183973 557425585 /nfs/dbraw/zinc/42/55/85/557425585.db2.gz BBEJGRNYEQXRCW-LJQANCHMSA-N 0 0 444.513 3.601 50 5 IHBARN CCC1=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N2C(CC(=O)N(C)CC)=CSC2=N1 ZINC000103185068 557425952 /nfs/dbraw/zinc/42/59/52/557425952.db2.gz XWEHTOPNPDOYHF-LJQANCHMSA-N 0 0 444.513 3.601 50 5 IHBARN Cc1ccnc([C@H](Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])C2CC2)n1 ZINC000107542673 557536143 /nfs/dbraw/zinc/53/61/43/557536143.db2.gz BAXWJHJKKPZEDA-JLTOFOAXSA-N 0 0 445.545 3.677 50 5 IHBARN O=[N+]([O-])c1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000000845507 557828696 /nfs/dbraw/zinc/82/86/96/557828696.db2.gz OWUZGMDBJFSQKB-HNNXBMFYSA-N 0 0 429.317 3.794 50 5 IHBARN NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025003803 557831257 /nfs/dbraw/zinc/83/12/57/557831257.db2.gz JBYOJNOAPFDYAK-UHFFFAOYSA-N 0 0 445.884 3.743 50 5 IHBARN Cc1cc(C)n(-c2ccccc2NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)n1 ZINC000025013715 557831866 /nfs/dbraw/zinc/83/18/66/557831866.db2.gz MQXPHDLUKCHROP-UHFFFAOYSA-N 0 0 435.440 3.724 50 5 IHBARN COc1ccc(Cn2c3ncn(Cc4ccco4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002315286 562926918 /nfs/dbraw/zinc/92/69/18/562926918.db2.gz PYMMPVRVUBZKGX-UHFFFAOYSA-N 0 0 437.459 3.993 50 5 IHBARN CCCCN(CCCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1 ZINC000008680502 562961568 /nfs/dbraw/zinc/96/15/68/562961568.db2.gz IJOFFUDCGCRXGG-UHFFFAOYSA-N 0 0 432.564 3.841 50 5 IHBARN CC(C)N1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1 ZINC000009390615 562969806 /nfs/dbraw/zinc/96/98/06/562969806.db2.gz SZKXWCRCTJAPPM-UHFFFAOYSA-N 0 0 444.538 3.989 50 5 IHBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccccn1 ZINC000000995930 568649363 /nfs/dbraw/zinc/64/93/63/568649363.db2.gz MYDYMIMPXUHZEK-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001068648 568655468 /nfs/dbraw/zinc/65/54/68/568655468.db2.gz QOCYYCPUPLNZTF-LJQANCHMSA-N 0 0 427.482 3.867 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1S(=O)(=O)NCc1ccccc1 ZINC000025440707 568658202 /nfs/dbraw/zinc/65/82/02/568658202.db2.gz PVSPKKPOHGWMNV-UHFFFAOYSA-N 0 0 439.493 3.942 50 5 IHBARN Cc1ccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2ccccc2C1=O ZINC000001120112 568660003 /nfs/dbraw/zinc/66/00/03/568660003.db2.gz MDFJQWLDINJYIH-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN O=C(Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@@](=O)Cc1ccccc1)Nc1ccccc1 ZINC000015188775 568732195 /nfs/dbraw/zinc/73/21/95/568732195.db2.gz BZISLZXTPXMJKO-WJOKGBTCSA-N 0 0 439.449 3.992 50 5 IHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N(C)Cc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)C1 ZINC000025581128 568736398 /nfs/dbraw/zinc/73/63/98/568736398.db2.gz KORJWALPZLQGOG-OAHLLOKOSA-N 0 0 448.501 3.560 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCc2cc(F)cc3cccnc32)c([N+](=O)[O-])c1 ZINC000031606439 568741074 /nfs/dbraw/zinc/74/10/74/568741074.db2.gz WDDCAWVPUCETGJ-UHFFFAOYSA-N 0 0 433.461 3.892 50 5 IHBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2Br)NC(=O)N1 ZINC000015911773 568858457 /nfs/dbraw/zinc/85/84/57/568858457.db2.gz HPDRHVMJQZJSBW-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN O=C(NCCc1ccccc1)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1ccccc12 ZINC000006143827 568866257 /nfs/dbraw/zinc/86/62/57/568866257.db2.gz KQADOPCUZDMUQK-UHFFFAOYSA-N 0 0 433.471 3.850 50 5 IHBARN Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 ZINC000016361509 568878609 /nfs/dbraw/zinc/87/86/09/568878609.db2.gz MFQIGIHBSNRMFX-OALUTQOASA-N 0 0 448.479 3.519 50 5 IHBARN COc1ccc(NC(=O)c2ccccc2OCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000016382128 568886181 /nfs/dbraw/zinc/88/61/81/568886181.db2.gz ZCDQKEPCRKZFAS-UHFFFAOYSA-N 0 0 427.457 3.683 50 5 IHBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000012997178 568896881 /nfs/dbraw/zinc/89/68/81/568896881.db2.gz IRYYVFXCSGZXPB-UHFFFAOYSA-N 0 0 446.916 3.626 50 5 IHBARN COC(=O)c1c(C)c(C(=O)N2CCCCC2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016447442 568902797 /nfs/dbraw/zinc/90/27/97/568902797.db2.gz CHRCSDXTSXCWJV-UHFFFAOYSA-N 0 0 445.497 3.938 50 5 IHBARN CCOc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001807626 568908881 /nfs/dbraw/zinc/90/88/81/568908881.db2.gz ZVBVQEAHNXTWMN-UHFFFAOYSA-N 0 0 425.441 3.789 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc3ccccc3c3nncn32)CC1 ZINC000016525572 568920748 /nfs/dbraw/zinc/92/07/48/568920748.db2.gz GBUHEZGGFAYHRO-UHFFFAOYSA-N 0 0 443.389 3.531 50 5 IHBARN CCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CCCC3 ZINC000006481650 568922934 /nfs/dbraw/zinc/92/29/34/568922934.db2.gz KNPAWYQVIQZJKQ-UHFFFAOYSA-N 0 0 426.498 3.972 50 5 IHBARN CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000006599982 568935350 /nfs/dbraw/zinc/93/53/50/568935350.db2.gz RJYBWBNJNJTITE-UHFFFAOYSA-N 0 0 428.426 3.552 50 5 IHBARN CC(C)OC(=O)c1ccc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036618970 569124587 /nfs/dbraw/zinc/12/45/87/569124587.db2.gz UNVAPHIJEZJYCM-UHFFFAOYSA-N 0 0 446.423 3.517 50 5 IHBARN CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000013128732 569125282 /nfs/dbraw/zinc/12/52/82/569125282.db2.gz HCFUNYXPDSEZSN-UHFFFAOYSA-N 0 0 426.502 3.952 50 5 IHBARN CC(C)(C)OC(=O)N1Cc2ccc(CNC(=O)CNc3ccccc3[N+](=O)[O-])cc2C1 ZINC000170602551 569143445 /nfs/dbraw/zinc/14/34/45/569143445.db2.gz QBAPCEPYSDUQQK-UHFFFAOYSA-N 0 0 426.473 3.574 50 5 IHBARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])cc(C)c1F ZINC000170614563 569146372 /nfs/dbraw/zinc/14/63/72/569146372.db2.gz LAZXLMPEKSNZRZ-UHFFFAOYSA-N 0 0 427.354 3.951 50 5 IHBARN COc1cccc(Oc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)[C@H](C)C3)ncn2)c1 ZINC000037342153 569148985 /nfs/dbraw/zinc/14/89/85/569148985.db2.gz LTEOJAWCSRFHRB-MRXNPFEDSA-N 0 0 449.467 3.537 50 5 IHBARN COc1ccc(SCC(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000010219240 569153622 /nfs/dbraw/zinc/15/36/22/569153622.db2.gz HTAUZIURSCMPSN-UHFFFAOYSA-N 0 0 444.538 3.654 50 5 IHBARN O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000089851160 569166235 /nfs/dbraw/zinc/16/62/35/569166235.db2.gz GUQDKGDUOKEHJV-UHFFFAOYSA-N 0 0 448.431 3.602 50 5 IHBARN CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002091606 569178681 /nfs/dbraw/zinc/17/86/81/569178681.db2.gz LAUHQKWVWDBCBB-IJIZOXLDSA-N 0 0 432.480 3.560 50 5 biogenic IHBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399795 569194675 /nfs/dbraw/zinc/19/46/75/569194675.db2.gz WKORUGXSLPJDRM-UHFFFAOYSA-N 0 0 427.530 3.661 50 5 IHBARN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1)C(=O)NC(C)(C)C ZINC000037427951 569195909 /nfs/dbraw/zinc/19/59/09/569195909.db2.gz JBGMGGUIBJRQQU-NRFANRHFSA-N 0 0 441.532 3.546 50 5 IHBARN COc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002222167 569204600 /nfs/dbraw/zinc/20/46/00/569204600.db2.gz MSAXMUMEBSYOSF-UHFFFAOYSA-N 0 0 430.420 3.770 50 5 IHBARN COCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002240327 569213528 /nfs/dbraw/zinc/21/35/28/569213528.db2.gz QBCQWQUFZZSUGN-UHFFFAOYSA-N 0 0 441.831 3.521 50 5 IHBARN COC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1 ZINC000027522047 569247061 /nfs/dbraw/zinc/24/70/61/569247061.db2.gz UTPBZKSBAWQPHS-QNGOZBTKSA-N 0 0 445.431 3.791 50 5 IHBARN CC[C@H](C)NC(=O)c1c(N)n(-c2cc([N+](=O)[O-])ccc2OC)c2nc3ccccc3nc21 ZINC000002367506 569288489 /nfs/dbraw/zinc/28/84/89/569288489.db2.gz PIOCLJPQZVDJMX-LBPRGKRZSA-N 0 0 434.456 3.601 50 5 IHBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008781113 569290431 /nfs/dbraw/zinc/29/04/31/569290431.db2.gz BKPNSAGHGXNFTN-UHFFFAOYSA-N 0 0 428.448 3.798 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1[N+](=O)[O-] ZINC000008916902 569292355 /nfs/dbraw/zinc/29/23/55/569292355.db2.gz KKUINXMATUTGHL-UHFFFAOYSA-N 0 0 449.448 3.933 50 5 IHBARN CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009202739 569294246 /nfs/dbraw/zinc/29/42/46/569294246.db2.gz VGFYAWMXHMEMBY-UHFFFAOYSA-N 0 0 428.441 3.837 50 5 IHBARN CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000009327557 569295593 /nfs/dbraw/zinc/29/55/93/569295593.db2.gz MMJMBFNDAZBDEG-AWEZNQCLSA-N 0 0 439.497 3.672 50 5 IHBARN Cc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1 ZINC000002390504 569297695 /nfs/dbraw/zinc/29/76/95/569297695.db2.gz JKHZFPLBXNPHOW-UHFFFAOYSA-N 0 0 449.565 3.905 50 5 IHBARN CCc1ccc(OCC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000009805873 569298012 /nfs/dbraw/zinc/29/80/12/569298012.db2.gz AGVAGOUYGIRARA-UHFFFAOYSA-N 0 0 438.303 3.812 50 5 IHBARN CCNc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-] ZINC000009891986 569298274 /nfs/dbraw/zinc/29/82/74/569298274.db2.gz RODGTQIWMYHYFW-UHFFFAOYSA-N 0 0 433.306 3.752 50 5 IHBARN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009971847 569298722 /nfs/dbraw/zinc/29/87/22/569298722.db2.gz RUGXBTJXPMVRKU-KRWDZBQOSA-N 0 0 447.513 3.566 50 5 IHBARN Cc1c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)sc2nc3n(c(=O)c12)CCC3 ZINC000012995632 569305986 /nfs/dbraw/zinc/30/59/86/569305986.db2.gz HTRRMDBOVGANIT-UHFFFAOYSA-N 0 0 432.889 3.546 50 5 IHBARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000013304251 569312771 /nfs/dbraw/zinc/31/27/71/569312771.db2.gz AYWXPDGMBGGQTP-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(Cc3nnc(-c4cccc(Br)c4)o3)CC2)cc1 ZINC000020177804 569354519 /nfs/dbraw/zinc/35/45/19/569354519.db2.gz BCVZZJBPLWECTA-UHFFFAOYSA-N 0 0 444.289 3.730 50 5 IHBARN Cc1ccc2[nH]c(=O)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1 ZINC000020356855 569361040 /nfs/dbraw/zinc/36/10/40/569361040.db2.gz WQVRPSOJTZKFRG-UHFFFAOYSA-N 0 0 448.504 3.922 50 5 IHBARN Cc1nc(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316926 569393016 /nfs/dbraw/zinc/39/30/16/569393016.db2.gz DQFILKBSHRHUHN-UHFFFAOYSA-N 0 0 449.511 3.963 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2c(nc3ccccn3c2=O)n1Cc1ccccc1 ZINC000096347454 569397335 /nfs/dbraw/zinc/39/73/35/569397335.db2.gz JLMGLKGTDSJSDR-UHFFFAOYSA-N 0 0 439.431 3.858 50 5 IHBARN Cc1cc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)ccc1[N+](=O)[O-] ZINC000002652505 569414970 /nfs/dbraw/zinc/41/49/70/569414970.db2.gz GLGTVDXGQNHCFM-UHFFFAOYSA-N 0 0 433.420 3.814 50 5 IHBARN COc1ccc(C=C2NC(=S)N(C3CCCCC3)C2=O)cc1Cn1ccc([N+](=O)[O-])n1 ZINC000002793477 569422076 /nfs/dbraw/zinc/42/20/76/569422076.db2.gz NTMOSCJWVKNQGU-ATVHPVEESA-N 0 0 441.513 3.650 50 5 IHBARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000028924643 569423485 /nfs/dbraw/zinc/42/34/85/569423485.db2.gz MXSYNBHEYSTGQZ-NRFANRHFSA-N 0 0 436.493 3.660 50 5 IHBARN CCc1ccc(-n2c(=O)c3c[nH]nc3nc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002913723 569424980 /nfs/dbraw/zinc/42/49/80/569424980.db2.gz MHCHZIASOIYZBQ-UHFFFAOYSA-N 0 0 435.465 3.554 50 5 IHBARN O=C(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945592 569428048 /nfs/dbraw/zinc/42/80/48/569428048.db2.gz UJILUNVBZGOILQ-NRFANRHFSA-N 0 0 438.459 3.620 50 5 IHBARN CCCCNC(=O)CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21 ZINC000002969083 569433102 /nfs/dbraw/zinc/43/31/02/569433102.db2.gz BMRRHIXCGZKXLL-UHFFFAOYSA-N 0 0 436.497 3.861 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C=C[C@H](c2ccccc2[N+](=O)[O-])[C@H]1C(=O)OC ZINC000230071876 569433136 /nfs/dbraw/zinc/43/31/36/569433136.db2.gz CKXDGJUGYNDOKK-WOUAJJJCSA-N 0 0 440.408 3.519 50 5 IHBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000002985822 569433778 /nfs/dbraw/zinc/43/37/78/569433778.db2.gz ZOXSZOXTWJUQLS-UHFFFAOYSA-N 0 0 449.257 3.811 50 5 IHBARN Cc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl ZINC000057547274 569439560 /nfs/dbraw/zinc/43/95/60/569439560.db2.gz CUIPXIMGYLKKIG-UHFFFAOYSA-N 0 0 439.903 3.866 50 5 IHBARN O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000230216769 569440165 /nfs/dbraw/zinc/44/01/65/569440165.db2.gz ZIEYAEJTWWFULE-PGRDOPGGSA-N 0 0 438.415 3.759 50 5 IHBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1c2ccccc2CCc2ccccc21 ZINC000057681982 569440890 /nfs/dbraw/zinc/44/08/90/569440890.db2.gz VJPJWAVQDXEXFJ-UHFFFAOYSA-N 0 0 427.416 3.654 50 5 IHBARN C[C@@H](OC(=O)c1csc(-c2ccccn2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000058161363 569449234 /nfs/dbraw/zinc/44/92/34/569449234.db2.gz IXIZXEUTWLIWHW-SNVBAGLBSA-N 0 0 432.845 3.951 50 5 IHBARN O=C(NC[C@@H]1CCCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1)Nc1cccc(F)c1 ZINC000058218582 569450575 /nfs/dbraw/zinc/45/05/75/569450575.db2.gz YOTHSPHPMJWGEI-INIZCTEOSA-N 0 0 443.479 3.596 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000217711208 569451960 /nfs/dbraw/zinc/45/19/60/569451960.db2.gz HBIYUJWQOMLMIR-ZHRMCQFGSA-N 0 0 446.438 3.505 50 5 IHBARN C[C@H](C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)N1C(=O)c2ccccc2C1=O ZINC000003479580 569452260 /nfs/dbraw/zinc/45/22/60/569452260.db2.gz DPPOWRPLVZZMMI-CQSZACIVSA-N 0 0 427.412 3.674 50 5 IHBARN CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 ZINC000032211202 569460814 /nfs/dbraw/zinc/46/08/14/569460814.db2.gz QLEISTLTHCBMJM-CQSZACIVSA-N 0 0 425.514 3.765 50 5 IHBARN CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765812 569474817 /nfs/dbraw/zinc/47/48/17/569474817.db2.gz XFCDVQGIDHZULZ-UHFFFAOYSA-N 0 0 446.437 3.568 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H](C)SC2=N1 ZINC000008768237 569474913 /nfs/dbraw/zinc/47/49/13/569474913.db2.gz DFOXDPLPYLSJHJ-KUHUBIRLSA-N 0 0 437.477 3.987 50 5 IHBARN N=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1c1nonc1N ZINC000008846331 569479035 /nfs/dbraw/zinc/47/90/35/569479035.db2.gz PIHRVGRLFMOFJQ-JCHXBZGZSA-N 0 0 432.805 3.529 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000008921179 569486783 /nfs/dbraw/zinc/48/67/83/569486783.db2.gz WEKZFVNJGWCVIS-SBSDFTTDSA-N 0 0 428.470 3.941 50 5 IHBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(C)c4[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000008992336 569495398 /nfs/dbraw/zinc/49/53/98/569495398.db2.gz DQHFBBLIUXULGB-QFIPXVFZSA-N 0 0 431.452 3.904 50 5 IHBARN COCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000009030519 569497031 /nfs/dbraw/zinc/49/70/31/569497031.db2.gz LALAIHJURVCKAA-UHFFFAOYSA-N 0 0 447.904 3.884 50 5 IHBARN CN(C)c1cc(Nc2ccccc2I)c([N+](=O)[O-])c2nonc21 ZINC000009111451 569502259 /nfs/dbraw/zinc/50/22/59/569502259.db2.gz XPEACKSWPFMQDF-UHFFFAOYSA-N 0 0 425.186 3.545 50 5 IHBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2cccnc2[N+](=O)[O-])cc1 ZINC000009119829 569503662 /nfs/dbraw/zinc/50/36/62/569503662.db2.gz GSSWUWHHHFFMTG-HXUWFJFHSA-N 0 0 432.436 3.755 50 5 IHBARN COc1ccc(CN(C)C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000009127598 569505227 /nfs/dbraw/zinc/50/52/27/569505227.db2.gz NGBCZLUKLJBVQT-UHFFFAOYSA-N 0 0 427.379 3.701 50 5 IHBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009257910 569516859 /nfs/dbraw/zinc/51/68/59/569516859.db2.gz ASBGFCCZQDNNJR-UHFFFAOYSA-N 0 0 448.541 3.544 50 5 IHBARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000009283387 569518839 /nfs/dbraw/zinc/51/88/39/569518839.db2.gz MRMMYEAWYUSYCZ-UHFFFAOYSA-N 0 0 427.335 3.557 50 5 IHBARN Cc1ccc(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c([N+](=O)[O-])c1 ZINC000009439128 569535047 /nfs/dbraw/zinc/53/50/47/569535047.db2.gz DFLJWUZDXWZJSF-UHFFFAOYSA-N 0 0 437.408 3.852 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc1 ZINC000009441922 569535421 /nfs/dbraw/zinc/53/54/21/569535421.db2.gz MKSNWWNOQOYYQT-UHFFFAOYSA-N 0 0 425.382 3.716 50 5 IHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)N1CCc2ccccc2C1 ZINC000009509494 569542602 /nfs/dbraw/zinc/54/26/02/569542602.db2.gz LXRGAUYZUWAVHF-UHFFFAOYSA-N 0 0 445.475 3.949 50 5 IHBARN Cc1sc2nc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n(C)c(=O)c2c1C ZINC000009562533 569547351 /nfs/dbraw/zinc/54/73/51/569547351.db2.gz FPWBWZFKRBAWGQ-UHFFFAOYSA-N 0 0 438.918 3.904 50 5 IHBARN O=C(OCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl ZINC000009635904 569554686 /nfs/dbraw/zinc/55/46/86/569554686.db2.gz XIFOLXVPRLNOAT-UHFFFAOYSA-N 0 0 445.762 3.720 50 5 IHBARN CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)c1 ZINC000009829073 569569891 /nfs/dbraw/zinc/56/98/91/569569891.db2.gz QMPVJAOUKXBZMJ-UHFFFAOYSA-N 0 0 448.464 3.633 50 5 IHBARN O=C(CSc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn21)N1CCCc2ccccc21 ZINC000009240868 132228511 /nfs/dbraw/zinc/22/85/11/132228511.db2.gz NLUPMHQOTWWQPW-UHFFFAOYSA-N 0 0 446.492 3.771 50 5 IHBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000000990269 132236732 /nfs/dbraw/zinc/23/67/32/132236732.db2.gz WIUZEHYPMUNHSL-UHFFFAOYSA-N 0 0 439.493 3.898 50 5 IHBARN Cc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)nc2c3ccccc3oc(=O)c12 ZINC000006529242 132277538 /nfs/dbraw/zinc/27/75/38/132277538.db2.gz UZIWALKNAMUUIA-UHFFFAOYSA-N 0 0 446.482 3.549 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000008846739 132295854 /nfs/dbraw/zinc/29/58/54/132295854.db2.gz NFOISXODGXPKTA-UHFFFAOYSA-N 0 0 430.313 3.721 50 5 IHBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009763839 132328407 /nfs/dbraw/zinc/32/84/07/132328407.db2.gz QJLVCJDEKIZKKK-LBPRGKRZSA-N 0 0 430.313 3.801 50 5 IHBARN CC(C)(C)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766782 518699273 /nfs/dbraw/zinc/69/92/73/518699273.db2.gz XUJVRSSAUVEPQR-HXUWFJFHSA-N 0 0 443.500 3.636 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000012379295 519365969 /nfs/dbraw/zinc/36/59/69/519365969.db2.gz LYKXTEHLYCUBDG-VUUXHMSQSA-N 0 0 438.439 3.735 50 5 IHBARN CCOc1cc(Br)c(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1OCC ZINC000012695638 520649087 /nfs/dbraw/zinc/64/90/87/520649087.db2.gz OBNNQCQZEGRXND-UHFFFAOYSA-N 0 0 448.273 3.913 50 5 IHBARN CCOc1ccc(Br)cc1[C@H]1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O ZINC000021093226 520865959 /nfs/dbraw/zinc/86/59/59/520865959.db2.gz CWCVOFLHXRJPJM-GOSISDBHSA-N 0 0 434.246 3.995 50 5 IHBARN CCOC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc([N+](=O)[O-])c1 ZINC000012925545 521429801 /nfs/dbraw/zinc/42/98/01/521429801.db2.gz BYAZNXRCQMFXST-LJQANCHMSA-N 0 0 440.452 3.910 50 5 IHBARN CNC(=O)c1cccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)c1 ZINC000024623854 521888765 /nfs/dbraw/zinc/88/87/65/521888765.db2.gz CFKXKVAFOWZONZ-UHFFFAOYSA-N 0 0 435.436 3.685 50 5 IHBARN CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3c3cccnc23)s1 ZINC000040105252 521980413 /nfs/dbraw/zinc/98/04/13/521980413.db2.gz UFKINQSIKWPHPN-UHFFFAOYSA-N 0 0 425.535 3.630 50 5 IHBARN CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000020602604 523689648 /nfs/dbraw/zinc/68/96/48/523689648.db2.gz QYBQCWXTWISGJL-UHFFFAOYSA-N 0 0 428.514 3.553 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1[N+](=O)[O-] ZINC000001067353 523746841 /nfs/dbraw/zinc/74/68/41/523746841.db2.gz IRFITXQGXQRLCD-UHFFFAOYSA-N 0 0 449.419 3.879 50 5 IHBARN COc1ccc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)cc1OC ZINC000012140458 524506221 /nfs/dbraw/zinc/50/62/21/524506221.db2.gz ALYDQGGJTAHVKT-UHFFFAOYSA-N 0 0 426.454 3.800 50 5 IHBARN Cc1cccc(N2C(=O)CSC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)c1 ZINC000034927307 524534101 /nfs/dbraw/zinc/53/41/01/524534101.db2.gz DPXMMDDWCCOCLF-UHFFFAOYSA-N 0 0 425.510 3.924 50 5 IHBARN Cc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)c2cccs2)cc1 ZINC000015881996 525629688 /nfs/dbraw/zinc/62/96/88/525629688.db2.gz KCLKALGLJZZLGA-LJQANCHMSA-N 0 0 430.507 3.910 50 5 IHBARN C[C@H](OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)N1c2ccccc2C[C@H]1C ZINC000032950521 525880985 /nfs/dbraw/zinc/88/09/85/525880985.db2.gz NOVFJOYNNXTEIP-SJORKVTESA-N 0 0 437.496 3.721 50 5 IHBARN C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000012137629 525939928 /nfs/dbraw/zinc/93/99/28/525939928.db2.gz QHCQIBWNUKAYED-HNNXBMFYSA-N 0 0 447.513 3.612 50 5 IHBARN C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012750901 526014052 /nfs/dbraw/zinc/01/40/52/526014052.db2.gz GGBFDTIEIXMGQR-GXSJLCMTSA-N 0 0 443.938 3.810 50 5 IHBARN COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCCCCC2)c1 ZINC000016286060 526201017 /nfs/dbraw/zinc/20/10/17/526201017.db2.gz GBPJSJJQUMGQKN-UHFFFAOYSA-N 0 0 426.473 3.670 50 5 IHBARN O=C(COCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1 ZINC000012468776 526923962 /nfs/dbraw/zinc/92/39/62/526923962.db2.gz GAIRIQRKZKGCJS-UHFFFAOYSA-N 0 0 435.436 3.768 50 5 IHBARN Cc1nc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(CC(C)C)c1C ZINC000021432536 527015964 /nfs/dbraw/zinc/01/59/64/527015964.db2.gz OUXQBQKOLWSWOB-UHFFFAOYSA-N 0 0 431.562 3.505 50 5 IHBARN Cn1ccnc1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579815 527466409 /nfs/dbraw/zinc/46/64/09/527466409.db2.gz RMJUVNRKSXATDT-MRXNPFEDSA-N 0 0 440.403 3.823 50 5 IHBARN CCN1C(=O)C(=C2C=C(C)N(c3cccc([N+](=O)[O-])c3)C(C)=C2)C(=O)N(CC)C1=S ZINC000003263546 535425847 /nfs/dbraw/zinc/42/58/47/535425847.db2.gz LFFJALXLQTWSCV-UHFFFAOYSA-N 0 0 426.498 3.515 50 5 IHBARN CCOC(=O)[C@@H](Cc1ccc(O)cc1)Nc1c2ccccc2c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008398930 556165102 /nfs/dbraw/zinc/16/51/02/556165102.db2.gz FMOIVYBTUIZPDN-QGZVFWFLSA-N 0 0 425.397 3.948 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(-c3noc(C)n3)cc2)c([N+](=O)[O-])c1 ZINC000032739701 556300080 /nfs/dbraw/zinc/30/00/80/556300080.db2.gz NNJSRYWXOBNRCN-UHFFFAOYSA-N 0 0 432.458 3.776 50 5 IHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(I)cc1Cl ZINC000032631634 556411697 /nfs/dbraw/zinc/41/16/97/556411697.db2.gz MHRMFJZMXXHVAM-UHFFFAOYSA-N 0 0 438.630 3.654 50 5 IHBARN COCCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccc(C(F)(F)F)c2)cc1OC ZINC000032854554 556432685 /nfs/dbraw/zinc/43/26/85/556432685.db2.gz RJSTVIZCQXRXMH-UHFFFAOYSA-N 0 0 428.363 3.577 50 5 IHBARN CCOC(=O)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000013004029 556434518 /nfs/dbraw/zinc/43/45/18/556434518.db2.gz ZJFXGHMPSFOODB-FQEVSTJZSA-N 0 0 440.431 3.571 50 5 IHBARN CN(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)[C@@H](Cc1ccccn1)C(C)(C)C ZINC000072306466 556560402 /nfs/dbraw/zinc/56/04/02/556560402.db2.gz FIWISTHXKRENGF-FQEVSTJZSA-N 0 0 440.500 3.794 50 5 IHBARN CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000016156276 556585801 /nfs/dbraw/zinc/58/58/01/556585801.db2.gz NGONPZWZGBNWOU-WOJGMQOQSA-N 0 0 442.449 3.773 50 5 IHBARN C[C@@H]1CCCN(c2ccc(C(=O)NCCNc3ncnc4sccc43)cc2[N+](=O)[O-])C1 ZINC000032928038 556656600 /nfs/dbraw/zinc/65/66/00/556656600.db2.gz SSXFZZIDCITHEI-CQSZACIVSA-N 0 0 440.529 3.678 50 5 IHBARN COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013786649 556731535 /nfs/dbraw/zinc/73/15/35/556731535.db2.gz WJWDXWPFSSJJII-AGILITTLSA-N 0 0 439.512 3.910 50 5 IHBARN CN(C)C(=O)[C@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000005277641 556762066 /nfs/dbraw/zinc/76/20/66/556762066.db2.gz JDIIENKITKQALX-OAQYLSRUSA-N 0 0 425.485 3.962 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 ZINC000022997235 556839143 /nfs/dbraw/zinc/83/91/43/556839143.db2.gz BMFSBLGHSIVALG-UHFFFAOYSA-N 0 0 426.498 3.574 50 5 IHBARN COc1ccc(-c2ccc(N3CCC(C(=O)Nc4ccccc4[N+](=O)[O-])CC3)nn2)cc1 ZINC000023143170 557025045 /nfs/dbraw/zinc/02/50/45/557025045.db2.gz MMCXSVIEGCUKFH-UHFFFAOYSA-N 0 0 433.468 3.916 50 5 IHBARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000010810135 557028668 /nfs/dbraw/zinc/02/86/68/557028668.db2.gz IYILUWICIQHJIZ-GFCCVEGCSA-N 0 0 436.390 3.814 50 5 IHBARN C[C@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000017258434 557047383 /nfs/dbraw/zinc/04/73/83/557047383.db2.gz KDLZGKYUYRZMAH-LBPRGKRZSA-N 0 0 434.832 3.522 50 5 IHBARN Cc1cc2c(o1)CC(C)(C)C[C@H]2Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000048265392 557050792 /nfs/dbraw/zinc/05/07/92/557050792.db2.gz IRLKLUOKJQMGRR-GOSISDBHSA-N 0 0 449.529 3.643 50 5 IHBARN COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N3CCCC3)c(C)c2)cc1OC ZINC000011326292 557088207 /nfs/dbraw/zinc/08/82/07/557088207.db2.gz KVBIXDCKQDWCOS-UHFFFAOYSA-N 0 0 429.473 3.790 50 5 IHBARN COc1cc(C(=O)O[C@H](C)C(=O)NC2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911843 557097435 /nfs/dbraw/zinc/09/74/35/557097435.db2.gz LLJSHFMNFMPMLV-LLVKDONJSA-N 0 0 434.832 3.873 50 5 IHBARN Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000000694096 557137005 /nfs/dbraw/zinc/13/70/05/557137005.db2.gz XNDQNDMZYBKQDB-UHFFFAOYSA-N 0 0 431.496 3.555 50 5 IHBARN Cc1cnc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)cn1 ZINC000011480790 557152215 /nfs/dbraw/zinc/15/22/15/557152215.db2.gz PESYQKVVVPRINJ-SFHVURJKSA-N 0 0 426.816 3.883 50 5 IHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101074524 557225104 /nfs/dbraw/zinc/22/51/04/557225104.db2.gz MXBNLMMPMIDQOU-BDTNDASRSA-N 0 0 429.432 3.954 50 5 IHBARN CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000026127481 557235851 /nfs/dbraw/zinc/23/58/51/557235851.db2.gz LKSILOXGOUMVNT-UHFFFAOYSA-N 0 0 439.515 3.706 50 5 IHBARN CC(C)COC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000101094640 557242983 /nfs/dbraw/zinc/24/29/83/557242983.db2.gz XLYFFJOXGSBKMW-UHFFFAOYSA-N 0 0 443.843 3.843 50 5 IHBARN Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101091605 557245960 /nfs/dbraw/zinc/24/59/60/557245960.db2.gz KQVZEZIPDVBIAL-VSKRKVRLSA-N 0 0 429.432 3.954 50 5 IHBARN CCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000101120803 557260737 /nfs/dbraw/zinc/26/07/37/557260737.db2.gz DEVRRQMRDUEEDN-UHFFFAOYSA-N 0 0 435.915 3.512 50 5 IHBARN COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000000836546 557278847 /nfs/dbraw/zinc/27/88/47/557278847.db2.gz TZNDHJGYGRIMAG-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1C(C)C)c2=O ZINC000101117615 557283415 /nfs/dbraw/zinc/28/34/15/557283415.db2.gz SMOWGYBUURQRLS-UHFFFAOYSA-N 0 0 435.915 3.601 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)c1 ZINC000102706921 557366759 /nfs/dbraw/zinc/36/67/59/557366759.db2.gz KKWLEQOPCNKWOY-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102744579 557377425 /nfs/dbraw/zinc/37/74/25/557377425.db2.gz ZOKVJUKWKKGWFH-BLVKFPJESA-N 0 0 444.513 3.648 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102754742 557383878 /nfs/dbraw/zinc/38/38/78/557383878.db2.gz MOSFIMPGJSYNDM-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1ccc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000014826731 557459014 /nfs/dbraw/zinc/45/90/14/557459014.db2.gz CZSGWXLTKOBYGS-UHFFFAOYSA-N 0 0 449.535 3.923 50 5 IHBARN COC(=O)c1ccccc1C(=O)c1ccc(N(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000024987349 557806311 /nfs/dbraw/zinc/80/63/11/557806311.db2.gz POURGJCVOREIIL-UHFFFAOYSA-N 0 0 448.431 3.978 50 5 IHBARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000867203 557832057 /nfs/dbraw/zinc/83/20/57/557832057.db2.gz PPSKIPONRKPQHV-KRWDZBQOSA-N 0 0 432.889 3.688 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000229884456 557833656 /nfs/dbraw/zinc/83/36/56/557833656.db2.gz ILTXKNHWZXTCFB-BHIFYINESA-N 0 0 429.432 3.642 50 5 IHBARN CCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1 ZINC000002844463 562930280 /nfs/dbraw/zinc/93/02/80/562930280.db2.gz FEFNZGCYABHSHL-UHFFFAOYSA-N 0 0 447.447 3.628 50 5 aggregator IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O ZINC000002880772 562930361 /nfs/dbraw/zinc/93/03/61/562930361.db2.gz IMQSKDBKBINNLB-UHFFFAOYSA-N 0 0 436.251 3.998 50 5 IHBARN C[C@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1 ZINC000000971824 568647338 /nfs/dbraw/zinc/64/73/38/568647338.db2.gz WDMXHGVDKRXSPQ-AWEZNQCLSA-N 0 0 444.399 3.824 50 5 IHBARN O=[N+]([O-])c1ccc(F)cc1Oc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000025422652 568657304 /nfs/dbraw/zinc/65/73/04/568657304.db2.gz DFJSZQXJNVKHDB-UHFFFAOYSA-N 0 0 430.461 3.852 50 5 IHBARN CCc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001126240 568659331 /nfs/dbraw/zinc/65/93/31/568659331.db2.gz MLFNRWCFTKFFSM-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN Cc1c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000001120036 568659889 /nfs/dbraw/zinc/65/98/89/568659889.db2.gz POWRDCCFGSUUBF-UHFFFAOYSA-N 0 0 432.285 3.615 50 5 IHBARN CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001146769 568661021 /nfs/dbraw/zinc/66/10/21/568661021.db2.gz NGONPZWZGBNWOU-WQRHYEAKSA-N 0 0 442.449 3.773 50 5 IHBARN COc1cc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c([N+](=O)[O-])cc1OC ZINC000001133652 568661761 /nfs/dbraw/zinc/66/17/61/568661761.db2.gz LGSQXJJCXNNEGG-UHFFFAOYSA-N 0 0 434.861 3.960 50 5 IHBARN COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001162274 568664018 /nfs/dbraw/zinc/66/40/18/568664018.db2.gz GSDSCGYIMGDFGQ-UHFFFAOYSA-N 0 0 426.450 3.948 50 5 IHBARN Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cccc1[N+](=O)[O-] ZINC000001180051 568734091 /nfs/dbraw/zinc/73/40/91/568734091.db2.gz STBVGRAPBRCCHF-UHFFFAOYSA-N 0 0 432.465 3.764 50 5 IHBARN CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1 ZINC000001198786 568736541 /nfs/dbraw/zinc/73/65/41/568736541.db2.gz UVFRVBWMXPMEIH-UHFFFAOYSA-N 0 0 429.388 3.850 50 5 IHBARN Cc1c([N+](=O)[O-])cccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O ZINC000001208128 568736975 /nfs/dbraw/zinc/73/69/75/568736975.db2.gz JCYDYDVZDJLCAK-UHFFFAOYSA-N 0 0 427.372 3.872 50 5 IHBARN CC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)c1 ZINC000001234957 568758495 /nfs/dbraw/zinc/75/84/95/568758495.db2.gz ALAQBCIFZATAOJ-UHFFFAOYSA-N 0 0 429.388 3.850 50 5 IHBARN O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000015391509 568761712 /nfs/dbraw/zinc/76/17/12/568761712.db2.gz GOYIRDXSABBVMF-UHFFFAOYSA-N 0 0 435.458 3.660 50 5 IHBARN Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000015391482 568761798 /nfs/dbraw/zinc/76/17/98/568761798.db2.gz STHFEFDOSRSTRJ-UHFFFAOYSA-N 0 0 431.495 3.829 50 5 IHBARN CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OCC ZINC000016051165 568868952 /nfs/dbraw/zinc/86/89/52/568868952.db2.gz ROOJQOCZTOXJFQ-ZDUSSCGKSA-N 0 0 432.429 3.585 50 5 IHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000016309545 568876751 /nfs/dbraw/zinc/87/67/51/568876751.db2.gz PRCIRFMYDMRZTA-GOSISDBHSA-N 0 0 435.440 3.523 50 5 IHBARN Cc1cc2c(nc3s/c(=C/c4ccc(Br)c([N+](=O)[O-])c4)c(=O)n23)c(C)c1 ZINC000006459177 568908086 /nfs/dbraw/zinc/90/80/86/568908086.db2.gz LVKTVYCXIGITFT-OVCLIPMQSA-N 0 0 430.283 3.744 50 5 IHBARN COCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000001832668 568916032 /nfs/dbraw/zinc/91/60/32/568916032.db2.gz NDJODSNRFQHBFJ-RCCKNPSSSA-N 0 0 449.463 3.697 50 5 IHBARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016600867 568925042 /nfs/dbraw/zinc/92/50/42/568925042.db2.gz UOKARXAKOBXAPE-UHFFFAOYSA-N 0 0 443.866 3.844 50 5 IHBARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792312 568927204 /nfs/dbraw/zinc/92/72/04/568927204.db2.gz ZOYNMYHTGNMNFN-CYBMUJFWSA-N 0 0 446.459 3.940 50 5 biogenic IHBARN COc1ccc2c3nc(C(=O)NCC(C)C)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878664 568927340 /nfs/dbraw/zinc/92/73/40/568927340.db2.gz BHZWNZDUCBOINT-UHFFFAOYSA-N 0 0 429.476 3.995 50 5 biogenic IHBARN COc1ccc(C(=O)C2CCN(c3cc(CN4CCOCC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000170606577 569144368 /nfs/dbraw/zinc/14/43/68/569144368.db2.gz YAXTXTJSBQAWEC-UHFFFAOYSA-N 0 0 439.512 3.535 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1 ZINC000037356369 569166595 /nfs/dbraw/zinc/16/65/95/569166595.db2.gz LDYDHCHJTQSSKM-UHFFFAOYSA-N 0 0 439.859 3.793 50 5 IHBARN O=C(NCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000017095769 569172379 /nfs/dbraw/zinc/17/23/79/569172379.db2.gz ZJVZNLJQBLKBMT-UHFFFAOYSA-N 0 0 428.445 3.613 50 5 IHBARN Cc1cc(C(=O)NC2CCC(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)CC2)ccc1[N+](=O)[O-] ZINC000002086248 569177287 /nfs/dbraw/zinc/17/72/87/569177287.db2.gz VRBKBGUMHYJWBD-UHFFFAOYSA-N 0 0 440.456 3.591 50 5 IHBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002257893 569215373 /nfs/dbraw/zinc/21/53/73/569215373.db2.gz LVCCKFVETYBFFI-SFHVURJKSA-N 0 0 425.492 3.830 50 5 IHBARN O=C(OCc1cccc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000002275213 569217869 /nfs/dbraw/zinc/21/78/69/569217869.db2.gz XRZMUXYCGBQEEF-UHFFFAOYSA-N 0 0 437.364 3.612 50 5 IHBARN CCOc1ccc(-n2c(C)nc3c(c4nc5ccccc5nc4n3CCOC)c2=O)cc1 ZINC000002328491 569274460 /nfs/dbraw/zinc/27/44/60/569274460.db2.gz DKUPVXIFJIEZAS-UHFFFAOYSA-N 0 0 429.480 3.637 50 5 IHBARN CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000009328767 569295572 /nfs/dbraw/zinc/29/55/72/569295572.db2.gz VXRJWJQNCOKWOA-UHFFFAOYSA-N 0 0 429.477 3.610 50 5 IHBARN O=C(NCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1cccc(Br)c1 ZINC000009720451 569297791 /nfs/dbraw/zinc/29/77/91/569297791.db2.gz VLXIQGPFOSNRFR-UHFFFAOYSA-N 0 0 433.306 3.799 50 5 IHBARN O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000013005216 569306330 /nfs/dbraw/zinc/30/63/30/569306330.db2.gz UFASHHWXAZTKBB-JTQLQIEISA-N 0 0 427.310 3.624 50 5 IHBARN Cc1ccc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])cc3)n2C)cc1Cl ZINC000013424589 569316134 /nfs/dbraw/zinc/31/61/34/569316134.db2.gz SKVQXNRDZCTOQQ-UHFFFAOYSA-N 0 0 447.904 3.995 50 5 IHBARN O=C1c2oc3c4ccccc4ccc3c(=O)c2[C@@H](c2ccccc2)N1CCN1CCOCC1 ZINC000020308797 569359546 /nfs/dbraw/zinc/35/95/46/569359546.db2.gz QNGGLDJSVPWVDX-HSZRJFAPSA-N 0 0 440.499 3.824 50 5 IHBARN CCOc1cc(CN2CCOc3ccccc32)ccc1OCCn1c(C)ncc1[N+](=O)[O-] ZINC000095468652 569371402 /nfs/dbraw/zinc/37/14/02/569371402.db2.gz YBOHKPFPWKDILO-UHFFFAOYSA-N 0 0 438.484 3.976 50 5 IHBARN COCCN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096292244 569391220 /nfs/dbraw/zinc/39/12/20/569391220.db2.gz CXWBUZKEXOVKEI-UHFFFAOYSA-N 0 0 430.848 3.630 50 5 IHBARN COc1cc(OC)cc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1 ZINC000002483561 569405085 /nfs/dbraw/zinc/40/50/85/569405085.db2.gz RRWMXHDCKPQITQ-UHFFFAOYSA-N 0 0 426.454 3.797 50 5 IHBARN C[C@@H](CO)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606653 569405417 /nfs/dbraw/zinc/40/54/17/569405417.db2.gz LSVLFQFREFZWBT-GTNSWQLSSA-N 0 0 443.319 3.542 50 5 IHBARN CC(=O)Nc1cccc([C@@H](C)NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)c1 ZINC000225833802 569409301 /nfs/dbraw/zinc/40/93/01/569409301.db2.gz NHTHXQOEHMPAOZ-SECBINFHSA-N 0 0 432.285 3.900 50 5 IHBARN C[C@@H](OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002636231 569412985 /nfs/dbraw/zinc/41/29/85/569412985.db2.gz AYEVHBGUORVMSL-SNVBAGLBSA-N 0 0 432.845 3.951 50 5 IHBARN COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccccc2)cc1 ZINC000002677622 569416611 /nfs/dbraw/zinc/41/66/11/569416611.db2.gz DDIOCCBYEJSFQN-JCMHNJIXSA-N 0 0 431.448 3.691 50 5 IHBARN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002844391 569423311 /nfs/dbraw/zinc/42/33/11/569423311.db2.gz HQDMJEJVEYCVJN-UHFFFAOYSA-N 0 0 431.514 3.501 50 5 IHBARN CC(=O)Nc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000002902746 569424454 /nfs/dbraw/zinc/42/44/54/569424454.db2.gz YLTHKGYVQVMGLG-UHFFFAOYSA-N 0 0 446.510 3.755 50 5 IHBARN C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000002906739 569424647 /nfs/dbraw/zinc/42/46/47/569424647.db2.gz CAFDFQBQTBXSDC-QGZVFWFLSA-N 0 0 439.493 3.668 50 5 IHBARN CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000002916125 569425076 /nfs/dbraw/zinc/42/50/76/569425076.db2.gz YLYJSDZTNVCQLZ-SFHVURJKSA-N 0 0 425.832 3.829 50 5 IHBARN COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1 ZINC000002931296 569426116 /nfs/dbraw/zinc/42/61/16/569426116.db2.gz MITCWUBYARXSAT-UHFFFAOYSA-N 0 0 447.403 3.665 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc21 ZINC000002942759 569426831 /nfs/dbraw/zinc/42/68/31/569426831.db2.gz XAJOYVCOZNSFOS-UHFFFAOYSA-N 0 0 446.419 3.563 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccccc1F ZINC000227248727 569431911 /nfs/dbraw/zinc/43/19/11/569431911.db2.gz FIFWEEJBBWAZQK-PCCBWWKXSA-N 0 0 433.395 3.785 50 5 IHBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000002993102 569434859 /nfs/dbraw/zinc/43/48/59/569434859.db2.gz DLDYLEMTDXIVQY-XMMPIXPASA-N 0 0 432.432 3.611 50 5 IHBARN C[C@@H](C(=O)Nc1c(F)cccc1F)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057460467 569435346 /nfs/dbraw/zinc/43/53/46/569435346.db2.gz WADBDVCFFQOIIO-AWEZNQCLSA-N 0 0 441.438 3.570 50 5 IHBARN CCOC(=O)[C@H]([C@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033665 569437909 /nfs/dbraw/zinc/43/79/09/569437909.db2.gz AOMDXIHAZPHUAW-UZLBHIALSA-N 0 0 434.514 3.764 50 5 IHBARN COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1OC ZINC000003355219 569447611 /nfs/dbraw/zinc/44/76/11/569447611.db2.gz RMTBYMCGHJDKQL-UHFFFAOYSA-N 0 0 431.426 3.821 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2cccc(C)c2)n1C ZINC000003400222 569449618 /nfs/dbraw/zinc/44/96/18/569449618.db2.gz VMVJXXSCUPQUFN-ZDUSSCGKSA-N 0 0 427.486 3.827 50 5 IHBARN Cc1cc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-] ZINC000003583307 569454295 /nfs/dbraw/zinc/45/42/95/569454295.db2.gz NBJKTKMAGJGFAH-UHFFFAOYSA-N 0 0 437.433 3.683 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H](C)SC2=N1 ZINC000003636655 569455303 /nfs/dbraw/zinc/45/53/03/569455303.db2.gz DNWXTKUEXRAZRK-AUUYWEPGSA-N 0 0 437.477 3.987 50 5 IHBARN CCOc1ccc2nc(SCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000004143836 569460428 /nfs/dbraw/zinc/46/04/28/569460428.db2.gz RFTVKQDUXJVVCU-UHFFFAOYSA-N 0 0 439.540 3.674 50 5 IHBARN O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CC=C(c2c[nH]c3cc(F)ccc32)CC1 ZINC000040116308 569489230 /nfs/dbraw/zinc/48/92/30/569489230.db2.gz KTNJMIVGXSOLDP-UHFFFAOYSA-N 0 0 432.415 3.725 50 5 IHBARN COc1cc(CNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1OC[C@H]1CCCO1 ZINC000040153081 569493559 /nfs/dbraw/zinc/49/35/59/569493559.db2.gz MSHIFLCYLDCAON-MRXNPFEDSA-N 0 0 425.441 3.573 50 5 IHBARN COc1cc(NC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)cc1[N+](=O)[O-] ZINC000008986153 569494827 /nfs/dbraw/zinc/49/48/27/569494827.db2.gz ACODZAKMZWTUJA-UHFFFAOYSA-N 0 0 437.239 3.567 50 5 IHBARN CCOc1ccc(NC(=O)COc2ccc3c(C)c(CC)c(=O)oc3c2)c([N+](=O)[O-])c1 ZINC000008994188 569495474 /nfs/dbraw/zinc/49/54/74/569495474.db2.gz COLDVAKCXDNPAV-UHFFFAOYSA-N 0 0 426.425 3.988 50 5 IHBARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009209849 569511557 /nfs/dbraw/zinc/51/15/57/569511557.db2.gz QZJPUMMCLCPFHZ-QTJGBDASSA-N 0 0 439.512 3.910 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ncc(-c2ccccc2)o1 ZINC000009244753 569515129 /nfs/dbraw/zinc/51/51/29/569515129.db2.gz DJLSPJNOSTYWOB-UHFFFAOYSA-N 0 0 429.454 3.613 50 5 IHBARN COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)cc1 ZINC000009316621 569522269 /nfs/dbraw/zinc/52/22/69/569522269.db2.gz BCYWHKQYAOCQSM-UHFFFAOYSA-N 0 0 430.420 3.922 50 5 IHBARN COc1ccc(C(=O)NCC(=O)OCc2nc3ccccc3c3ccccc23)cc1[N+](=O)[O-] ZINC000009353477 569524994 /nfs/dbraw/zinc/52/49/94/569524994.db2.gz MIGLZLWBDXLBED-UHFFFAOYSA-N 0 0 445.431 3.778 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2[N+](=O)[O-])NC(=O)N1 ZINC000009425390 569533205 /nfs/dbraw/zinc/53/32/05/569533205.db2.gz AJZPRQVGXIECEP-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 ZINC000009442503 569535516 /nfs/dbraw/zinc/53/55/16/569535516.db2.gz SBOMHYMKVJJLDL-MRXNPFEDSA-N 0 0 443.529 3.984 50 5 IHBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1cccc(C(C)=O)c1 ZINC000009442454 569535539 /nfs/dbraw/zinc/53/55/39/569535539.db2.gz YWNXEXVFDRVHOL-SFHVURJKSA-N 0 0 449.916 3.941 50 5 IHBARN COc1cccc([C@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)c1 ZINC000009463060 569537345 /nfs/dbraw/zinc/53/73/45/569537345.db2.gz WSAARFFRRVDVEA-KRWDZBQOSA-N 0 0 447.435 3.612 50 5 IHBARN COc1ccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000009492921 569540626 /nfs/dbraw/zinc/54/06/26/569540626.db2.gz RDMQGCUMEVWGJY-UHFFFAOYSA-N 0 0 430.457 3.852 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)nn1 ZINC000009627029 569553545 /nfs/dbraw/zinc/55/35/45/569553545.db2.gz OUPBPOCQYIINAR-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccco3)nc2N1 ZINC000009637095 569554826 /nfs/dbraw/zinc/55/48/26/569554826.db2.gz VUCRTFVNTUBGAY-LJQANCHMSA-N 0 0 443.423 3.769 50 5 IHBARN Nc1cc(N)nc(S[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)n1 ZINC000009646285 569556265 /nfs/dbraw/zinc/55/62/65/569556265.db2.gz WPKJXOZEWSRFMH-MRXNPFEDSA-N 0 0 430.877 3.675 50 5 IHBARN Nc1cc(N)nc(S[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)n1 ZINC000009646280 569556289 /nfs/dbraw/zinc/55/62/89/569556289.db2.gz WPKJXOZEWSRFMH-INIZCTEOSA-N 0 0 430.877 3.675 50 5 IHBARN Cc1nn(CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c(C)c1[N+](=O)[O-] ZINC000003426865 132265283 /nfs/dbraw/zinc/26/52/83/132265283.db2.gz IWXDAVGDXWLQIT-UHFFFAOYSA-N 0 0 438.465 3.781 50 5 IHBARN C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1ccccc1 ZINC000005711060 132275563 /nfs/dbraw/zinc/27/55/63/132275563.db2.gz SNWATRHXQAAZPX-KRWDZBQOSA-N 0 0 425.485 3.789 50 5 IHBARN O=C(Nc1ccccc1F)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008661893 132289335 /nfs/dbraw/zinc/28/93/35/132289335.db2.gz VKYGMNNPVPCUBK-WBVHZDCISA-N 0 0 448.454 3.772 50 5 IHBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000009601705 132323068 /nfs/dbraw/zinc/32/30/68/132323068.db2.gz PLOANUSIGVJGRQ-UHFFFAOYSA-N 0 0 445.317 3.894 50 5 IHBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009861309 132330332 /nfs/dbraw/zinc/33/03/32/132330332.db2.gz SJZPXUQVQZQBCO-UHFFFAOYSA-N 0 0 429.495 3.951 50 5 IHBARN CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000009934662 132332035 /nfs/dbraw/zinc/33/20/35/132332035.db2.gz QSZCJFHLJBAOOH-UHFFFAOYSA-N 0 0 434.452 3.776 50 5 IHBARN CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000021421675 519877445 /nfs/dbraw/zinc/87/74/45/519877445.db2.gz CJASEDMDACRYBK-ZDUSSCGKSA-N 0 0 442.424 3.533 50 5 IHBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000012523041 520352784 /nfs/dbraw/zinc/35/27/84/520352784.db2.gz LPQXYJROBBFBAP-UHFFFAOYSA-N 0 0 446.454 3.964 50 5 IHBARN CCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020665274 520630482 /nfs/dbraw/zinc/63/04/82/520630482.db2.gz ODZVEYVEFGVRTG-UHFFFAOYSA-N 0 0 438.477 3.658 50 5 IHBARN COC(=O)c1c(C)c(C(N)=O)sc1NC(=O)c1cc2ccc3ccccc3c2oc1=N ZINC000017099489 521753558 /nfs/dbraw/zinc/75/35/58/521753558.db2.gz CJKRGJATXIYNBP-UHFFFAOYSA-N 0 0 435.461 3.573 50 5 IHBARN COC(=O)c1sccc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012649111 522448744 /nfs/dbraw/zinc/44/87/44/522448744.db2.gz PBLSKADPPSTQKM-UHFFFAOYSA-N 0 0 430.486 3.817 50 5 IHBARN COc1cc2c(cc1OC)[C@H](C)N(c1ccc(N3C(=O)C[C@@H](C)C3=O)cc1[N+](=O)[O-])CC2 ZINC000020740628 523045702 /nfs/dbraw/zinc/04/57/02/523045702.db2.gz QRFBKHCTKUNFAO-KGLIPLIRSA-N 0 0 439.468 3.635 50 5 IHBARN CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(C)=O)c1 ZINC000020847215 523232178 /nfs/dbraw/zinc/23/21/78/523232178.db2.gz CGMNJTLRUJVFAA-UHFFFAOYSA-N 0 0 425.470 3.807 50 5 IHBARN COC(=O)C[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(C)cc1 ZINC000012730665 523274692 /nfs/dbraw/zinc/27/46/92/523274692.db2.gz FMYXMWPJRUEUTP-OAQYLSRUSA-N 0 0 428.488 3.884 50 5 IHBARN CN(Cc1ccccc1N1CCOCC1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012521629 523376322 /nfs/dbraw/zinc/37/63/22/523376322.db2.gz AIMXENBGSKJFMA-UHFFFAOYSA-N 0 0 441.531 3.650 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1F ZINC000023299207 523753343 /nfs/dbraw/zinc/75/33/43/523753343.db2.gz ZWKYCWDAWHAQNW-UHFFFAOYSA-N 0 0 430.413 3.828 50 5 IHBARN CN(C(=O)COC(=O)c1ccccc1[N+](=O)[O-])[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000021577803 523831000 /nfs/dbraw/zinc/83/10/00/523831000.db2.gz WRPRYPZNZYJVQF-QFIPXVFZSA-N 0 0 444.871 3.902 50 5 IHBARN CCc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000016213307 523971777 /nfs/dbraw/zinc/97/17/77/523971777.db2.gz OVUBNOHKDCQCDZ-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020589119 524025680 /nfs/dbraw/zinc/02/56/80/524025680.db2.gz LIUYHHHECMEOLP-NYQDVAGCSA-N 0 0 446.438 3.505 50 5 IHBARN COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1 ZINC000012554720 524524599 /nfs/dbraw/zinc/52/45/99/524524599.db2.gz AXAGOHUVUVMBEF-UHFFFAOYSA-N 0 0 442.453 3.684 50 5 IHBARN COc1ccc(NC(=O)c2ccccc2O[C@@H](C)C(=O)Nc2nccs2)c([N+](=O)[O-])c1 ZINC000012380988 524646188 /nfs/dbraw/zinc/64/61/88/524646188.db2.gz YRHOQQGTIPHMID-LBPRGKRZSA-N 0 0 442.453 3.718 50 5 IHBARN COc1ccccc1Nc1ncccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012589409 524651121 /nfs/dbraw/zinc/65/11/21/524651121.db2.gz BLHDATLTBJMWJR-UHFFFAOYSA-N 0 0 433.468 3.704 50 5 IHBARN COc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1Cl ZINC000012855793 524665382 /nfs/dbraw/zinc/66/53/82/524665382.db2.gz APIKBMZTMNXNOS-UHFFFAOYSA-N 0 0 434.905 3.984 50 5 IHBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000012745458 525557145 /nfs/dbraw/zinc/55/71/45/525557145.db2.gz NODMRMIKZCKMAZ-GOSISDBHSA-N 0 0 432.498 3.899 50 5 IHBARN Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012916440 525773641 /nfs/dbraw/zinc/77/36/41/525773641.db2.gz RVUMGYYZYOIYBF-SFHVURJKSA-N 0 0 437.905 3.739 50 5 IHBARN Cc1c(Cl)cccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012916444 525776562 /nfs/dbraw/zinc/77/65/62/525776562.db2.gz RVUMGYYZYOIYBF-GOSISDBHSA-N 0 0 437.905 3.739 50 5 IHBARN C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012750891 526014729 /nfs/dbraw/zinc/01/47/29/526014729.db2.gz GGBFDTIEIXMGQR-ONGXEEELSA-N 0 0 443.938 3.810 50 5 IHBARN O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012566117 526907597 /nfs/dbraw/zinc/90/75/97/526907597.db2.gz HYGBPHPPDRBGFA-UHFFFAOYSA-N 0 0 430.360 3.820 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1 ZINC000034927446 527260067 /nfs/dbraw/zinc/26/00/67/527260067.db2.gz WRWNZXZAEPKEKY-UHFFFAOYSA-N 0 0 430.461 3.838 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000016212825 527436761 /nfs/dbraw/zinc/43/67/61/527436761.db2.gz AGHUUABLNLHZPC-UHFFFAOYSA-N 0 0 437.477 3.594 50 5 IHBARN O=c1nc2ccc(Cl)cn2c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12 ZINC000012377428 527496590 /nfs/dbraw/zinc/49/65/90/527496590.db2.gz JJGYUAQKYBXODE-UHFFFAOYSA-N 0 0 425.897 3.643 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000012690927 527530200 /nfs/dbraw/zinc/53/02/00/527530200.db2.gz YKHHWPZZZLGYKC-UHFFFAOYSA-N 0 0 434.861 3.764 50 5 IHBARN Cn1c(=O)c2cc3ccccc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 ZINC000001042004 555610049 /nfs/dbraw/zinc/61/00/49/555610049.db2.gz OYVOZTLOLMWYPI-UHFFFAOYSA-N 0 0 446.466 3.542 50 5 IHBARN COCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccc(Cl)cc1 ZINC000002241640 556064898 /nfs/dbraw/zinc/06/48/98/556064898.db2.gz FTDIOSSIRYQVEP-UHFFFAOYSA-N 0 0 426.856 3.868 50 5 IHBARN Cc1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000032796836 556362832 /nfs/dbraw/zinc/36/28/32/556362832.db2.gz JNNQEYTWKXQRNA-UHFFFAOYSA-N 0 0 429.480 3.824 50 5 IHBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCn1ccnc1)C3=O ZINC000015838132 556556068 /nfs/dbraw/zinc/55/60/68/556556068.db2.gz MHOGZIICVDLZIW-OAQYLSRUSA-N 0 0 444.447 3.842 50 5 IHBARN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000032967196 556587692 /nfs/dbraw/zinc/58/76/92/556587692.db2.gz CWWGPSZUZSVXLL-MRXNPFEDSA-N 0 0 448.859 3.568 50 5 IHBARN Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000032996046 556611212 /nfs/dbraw/zinc/61/12/12/556611212.db2.gz JELYBDWRRRFCNL-UHFFFAOYSA-N 0 0 433.420 3.814 50 5 IHBARN CCOc1ccc(CCNC(=O)CN(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695750 556628793 /nfs/dbraw/zinc/62/87/93/556628793.db2.gz ZIQNXEOMODZWDA-KRWDZBQOSA-N 0 0 429.517 3.744 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Sc1nnc2ccccn21 ZINC000033747194 556629881 /nfs/dbraw/zinc/62/98/81/556629881.db2.gz FLMDHJDHVVQSNO-UHFFFAOYSA-N 0 0 427.467 3.590 50 5 IHBARN CCSc1n[nH]c(-n2ccc3nc4ccn(CCC5=CCCCC5)c(=O)c4cc3c2=O)n1 ZINC000040398924 556640881 /nfs/dbraw/zinc/64/08/81/556640881.db2.gz JHCIEYORXOFZPZ-UHFFFAOYSA-N 0 0 448.552 3.821 50 5 IHBARN O=C(CN1CCC(NC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000032927352 556656300 /nfs/dbraw/zinc/65/63/00/556656300.db2.gz MBFMKOQAXVMPKZ-UHFFFAOYSA-N 0 0 449.870 3.612 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591243 556700518 /nfs/dbraw/zinc/70/05/18/556700518.db2.gz LNNFASIGHIHUBR-UTSGNWPNSA-N 0 0 446.438 3.505 50 5 IHBARN COC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)cc1 ZINC000022184765 556849330 /nfs/dbraw/zinc/84/93/30/556849330.db2.gz NGYOZIGCWOFFJG-RCCKNPSSSA-N 0 0 445.431 3.791 50 5 IHBARN Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)nn12 ZINC000013945852 556974335 /nfs/dbraw/zinc/97/43/35/556974335.db2.gz YFVLSJTUHQTMDO-UHFFFAOYSA-N 0 0 449.496 3.922 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732331 556980800 /nfs/dbraw/zinc/98/08/00/556980800.db2.gz RZIZXBJOEQRCSX-JLGINSKQSA-N 0 0 446.438 3.505 50 5 IHBARN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153781 557028673 /nfs/dbraw/zinc/02/86/73/557028673.db2.gz YDJBSTNHVOPDCQ-UHFFFAOYSA-N 0 0 436.493 3.566 50 5 IHBARN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153818 557028691 /nfs/dbraw/zinc/02/86/91/557028691.db2.gz WUCTZQDTJCQEQP-UHFFFAOYSA-N 0 0 442.522 3.627 50 5 IHBARN COc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911838 557097351 /nfs/dbraw/zinc/09/73/51/557097351.db2.gz LLJSHFMNFMPMLV-NSHDSACASA-N 0 0 434.832 3.873 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017784497 557122243 /nfs/dbraw/zinc/12/22/43/557122243.db2.gz MNUHBILPENDACX-VSKRKVRLSA-N 0 0 429.432 3.954 50 5 IHBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000675477 557132826 /nfs/dbraw/zinc/13/28/26/557132826.db2.gz ZBVCRPZJXGSKRI-UHFFFAOYSA-N 0 0 425.466 3.668 50 5 IHBARN Cc1ccccc1OCC(=O)Nc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000000710936 557144302 /nfs/dbraw/zinc/14/43/02/557144302.db2.gz GEUCQSLFSMKFTD-UHFFFAOYSA-N 0 0 431.404 3.721 50 5 IHBARN COc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1Cl ZINC000032954456 557268310 /nfs/dbraw/zinc/26/83/10/557268310.db2.gz DDMBYGVCHSZASP-UHFFFAOYSA-N 0 0 433.848 3.653 50 5 IHBARN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000014152607 557310144 /nfs/dbraw/zinc/31/01/44/557310144.db2.gz CZNDJZLLEOATGR-UHFFFAOYSA-N 0 0 443.485 3.525 50 5 IHBARN O=C(NC(c1ccccc1)c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000033595516 557416090 /nfs/dbraw/zinc/41/60/90/557416090.db2.gz GXTNLXMBARJMFM-DEOSSOPVSA-N 0 0 431.492 3.874 50 5 IHBARN O=C(Nc1ccc(I)cc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000000841641 557685543 /nfs/dbraw/zinc/68/55/43/557685543.db2.gz OGGXIWNDBUJMNE-UHFFFAOYSA-N 0 0 436.161 3.558 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)COC(C)(C)C2 ZINC000000866573 557831959 /nfs/dbraw/zinc/83/19/59/557831959.db2.gz IODQKTPLPZRONC-UHFFFAOYSA-N 0 0 434.470 3.945 50 5 IHBARN Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3C)co2)n1 ZINC000009829248 562977364 /nfs/dbraw/zinc/97/73/64/562977364.db2.gz GMYYAYLGMJPGMR-UHFFFAOYSA-N 0 0 427.438 3.775 50 5 IHBARN CCOC(=O)c1c(C)[nH]c(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000015033601 568633549 /nfs/dbraw/zinc/63/35/49/568633549.db2.gz XMVGCBZVJOVHAM-UHFFFAOYSA-N 0 0 442.394 3.577 50 5 IHBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc21 ZINC000000944193 568641583 /nfs/dbraw/zinc/64/15/83/568641583.db2.gz KMCQVGWWCMYYRZ-FQEVSTJZSA-N 0 0 427.482 3.690 50 5 IHBARN C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1 ZINC000000971822 568647344 /nfs/dbraw/zinc/64/73/44/568647344.db2.gz LOMJLBFVWCQLKS-AWEZNQCLSA-N 0 0 444.399 3.824 50 5 IHBARN Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000001078287 568655069 /nfs/dbraw/zinc/65/50/69/568655069.db2.gz IQOIPHYEKVMUBO-UHFFFAOYSA-N 0 0 443.456 3.876 50 5 IHBARN Cc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])c(C)cc1I ZINC000001119753 568659834 /nfs/dbraw/zinc/65/98/34/568659834.db2.gz CQJNVQCZKJXRNJ-UHFFFAOYSA-N 0 0 426.210 3.834 50 5 IHBARN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001142864 568660827 /nfs/dbraw/zinc/66/08/27/568660827.db2.gz MBYTUTQOYZBNKR-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN Cc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000001154873 568662618 /nfs/dbraw/zinc/66/26/18/568662618.db2.gz UMWBYWOUAFKLHC-UHFFFAOYSA-N 0 0 439.493 3.733 50 5 IHBARN CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)c1 ZINC000001158478 568662679 /nfs/dbraw/zinc/66/26/79/568662679.db2.gz OHWJYMZSLBMNKV-ZQFKLAOWSA-N 0 0 438.439 3.674 50 5 IHBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])c1 ZINC000015166399 568731875 /nfs/dbraw/zinc/73/18/75/568731875.db2.gz HMQAPTAPNUNXER-AWEZNQCLSA-N 0 0 433.486 3.766 50 5 IHBARN Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000001174492 568732696 /nfs/dbraw/zinc/73/26/96/568732696.db2.gz GTZYLFSGHDGXFM-UHFFFAOYSA-N 0 0 432.465 3.764 50 5 IHBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Br)cc1C ZINC000001430648 568794710 /nfs/dbraw/zinc/79/47/10/568794710.db2.gz GVDYLQHGWQZKGL-UHFFFAOYSA-N 0 0 432.072 3.572 50 5 IHBARN O=C(NC1(c2ccc(Cl)cc2)CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000084393265 568797668 /nfs/dbraw/zinc/79/76/68/568797668.db2.gz YYIYLWZLLXUGJM-UHFFFAOYSA-N 0 0 445.903 3.521 50 5 IHBARN Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000015881357 568855027 /nfs/dbraw/zinc/85/50/27/568855027.db2.gz LTZUFYLLBKEULI-UHFFFAOYSA-N 0 0 429.436 3.866 50 5 IHBARN COc1cc(OC)cc(C(=O)N(Cc2nnc(-c3cccc([N+](=O)[O-])c3)o2)C(C)C)c1 ZINC000016014854 568862500 /nfs/dbraw/zinc/86/25/00/568862500.db2.gz YSVUEGIFXUQEFO-UHFFFAOYSA-N 0 0 426.429 3.713 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC ZINC000016227207 568873441 /nfs/dbraw/zinc/87/34/41/568873441.db2.gz STAVGKQCZCNLSE-UHFFFAOYSA-N 0 0 439.390 3.593 50 5 IHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000016309549 568876699 /nfs/dbraw/zinc/87/66/99/568876699.db2.gz PRCIRFMYDMRZTA-SFHVURJKSA-N 0 0 435.440 3.523 50 5 IHBARN C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000078985747 568877298 /nfs/dbraw/zinc/87/72/98/568877298.db2.gz AAOWRSPNCDUAHK-FTJNGKRUSA-N 0 0 425.304 3.928 50 5 IHBARN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000016394049 568887343 /nfs/dbraw/zinc/88/73/43/568887343.db2.gz PSNZJDMTIZRYES-UHFFFAOYSA-N 0 0 441.465 3.722 50 5 IHBARN O=C(COc1ccc(Br)cc1[N+](=O)[O-])Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001787365 568907772 /nfs/dbraw/zinc/90/77/72/568907772.db2.gz UIZMLBBWAVGFAS-UHFFFAOYSA-N 0 0 430.598 3.936 50 5 IHBARN O=C(Oc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)c1ccccc1[N+](=O)[O-] ZINC000006460232 568908221 /nfs/dbraw/zinc/90/82/21/568908221.db2.gz HVPBSMQVUPCCMN-DEDYPNTBSA-N 0 0 443.440 3.584 50 5 IHBARN C[C@@H](C(=O)N[C@H](c1cccs1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000026939987 568927474 /nfs/dbraw/zinc/92/74/74/568927474.db2.gz NBIYWIALKXRTFU-DJJJIMSYSA-N 0 0 435.461 3.547 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000169621131 568968725 /nfs/dbraw/zinc/96/87/25/568968725.db2.gz BXZQYGFNVZNHCT-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677115 568989481 /nfs/dbraw/zinc/98/94/81/568989481.db2.gz NOOSMLIVTUOHGP-REDKUUPNSA-N 0 0 426.492 3.516 50 5 IHBARN C[C@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356627 569172260 /nfs/dbraw/zinc/17/22/60/569172260.db2.gz LIEKOEOEKWMQRD-HNNXBMFYSA-N 0 0 437.431 3.667 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H](CO)c1cccc(Cl)c1 ZINC000170633616 569173355 /nfs/dbraw/zinc/17/33/55/569173355.db2.gz SYSPORSMEUBUOX-SFHVURJKSA-N 0 0 439.921 3.568 50 5 IHBARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O ZINC000017155327 569174753 /nfs/dbraw/zinc/17/47/53/569174753.db2.gz MDKCEGVJHLHHRQ-UHFFFAOYSA-N 0 0 449.341 3.536 50 5 IHBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2scc(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-] ZINC000002102861 569179523 /nfs/dbraw/zinc/17/95/23/569179523.db2.gz UZDRKBZCKQWMIT-UHFFFAOYSA-N 0 0 426.410 3.891 50 5 IHBARN Cc1c(C(N)=O)sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000002102658 569179546 /nfs/dbraw/zinc/17/95/46/569179546.db2.gz MYZBUIYQEAZKBI-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN Cc1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccccc1 ZINC000002101294 569179643 /nfs/dbraw/zinc/17/96/43/569179643.db2.gz BFGDNRJADYUASK-UHFFFAOYSA-N 0 0 426.410 3.891 50 5 IHBARN O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000027472596 569214018 /nfs/dbraw/zinc/21/40/18/569214018.db2.gz IJGQKAPZWQURKI-UHFFFAOYSA-N 0 0 433.332 3.523 50 5 IHBARN COc1cc(OC)cc(-n2c3ncn(CC(C)C)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002252727 569214717 /nfs/dbraw/zinc/21/47/17/569214717.db2.gz CAEPUVRLVANMKV-UHFFFAOYSA-N 0 0 429.480 3.957 50 5 IHBARN COCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000008816824 569290792 /nfs/dbraw/zinc/29/07/92/569290792.db2.gz NDJODSNRFQHBFJ-QNGOZBTKSA-N 0 0 449.463 3.697 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C ZINC000009329089 569295537 /nfs/dbraw/zinc/29/55/37/569295537.db2.gz VFGIJDSIRMTGPM-UHFFFAOYSA-N 0 0 431.474 3.842 50 5 IHBARN COc1ccc(CCCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000009327582 569295584 /nfs/dbraw/zinc/29/55/84/569295584.db2.gz WBWJKQYSXGFWBU-UHFFFAOYSA-N 0 0 426.498 3.882 50 5 IHBARN Cc1cc(C)c(NC(=O)CN2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c(C)c1 ZINC000055202005 569297439 /nfs/dbraw/zinc/29/74/39/569297439.db2.gz LQIJVZWWBNCICL-UHFFFAOYSA-N 0 0 439.541 3.890 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C)CCCC2 ZINC000009673318 569297583 /nfs/dbraw/zinc/29/75/83/569297583.db2.gz JWAWEOKEGZOOIO-UHFFFAOYSA-N 0 0 434.518 3.944 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1cc2ccccc2o1 ZINC000009668144 569297626 /nfs/dbraw/zinc/29/76/26/569297626.db2.gz RMXOALQCXBNQHI-UHFFFAOYSA-N 0 0 444.900 3.831 50 5 IHBARN CCc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000009668862 569297638 /nfs/dbraw/zinc/29/76/38/569297638.db2.gz VYKXZGMNVJPMTJ-UHFFFAOYSA-N 0 0 432.933 3.648 50 5 IHBARN COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000010233098 569299446 /nfs/dbraw/zinc/29/94/46/569299446.db2.gz IBXCQKBKZZMRHN-SFHVURJKSA-N 0 0 428.828 3.855 50 5 IHBARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)CC1=O ZINC000010461950 569300221 /nfs/dbraw/zinc/30/02/21/569300221.db2.gz UGJVDLPMCXJHCN-KRWDZBQOSA-N 0 0 438.484 3.743 50 5 IHBARN O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000013005218 569306299 /nfs/dbraw/zinc/30/62/99/569306299.db2.gz UFASHHWXAZTKBB-SNVBAGLBSA-N 0 0 427.310 3.624 50 5 IHBARN CCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013284044 569312731 /nfs/dbraw/zinc/31/27/31/569312731.db2.gz YQZFVLJWNMWRDU-UHFFFAOYSA-N 0 0 426.454 3.688 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl ZINC000013304906 569312861 /nfs/dbraw/zinc/31/28/61/569312861.db2.gz GVDPNFPVNVEROF-UHFFFAOYSA-N 0 0 445.884 3.979 50 5 IHBARN C[C@H](OC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccccc21 ZINC000019431419 569319458 /nfs/dbraw/zinc/31/94/58/569319458.db2.gz ZRXFMSJLDOEBAC-ZDUSSCGKSA-N 0 0 437.408 3.579 50 5 IHBARN CC(C)c1nc2cc(N(C)C(=O)CSc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc2o1 ZINC000095465473 569370821 /nfs/dbraw/zinc/37/08/21/569370821.db2.gz MLYMKGVRBPYOCW-UHFFFAOYSA-N 0 0 428.470 3.713 50 5 IHBARN O=C(c1c[nH]c(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000096011661 569379882 /nfs/dbraw/zinc/37/98/82/569379882.db2.gz SBRXXAOZPWMXSD-UHFFFAOYSA-N 0 0 445.401 3.966 50 5 IHBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)c1ccccc1 ZINC000002459602 569403502 /nfs/dbraw/zinc/40/35/02/569403502.db2.gz MZSVRPUAOYRRRL-UHFFFAOYSA-N 0 0 425.491 3.764 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N2C(=O)CCSC2=N1 ZINC000002502911 569405784 /nfs/dbraw/zinc/40/57/84/569405784.db2.gz HFSFOKYYYAENHW-FQEVSTJZSA-N 0 0 437.477 3.988 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000002662820 569416268 /nfs/dbraw/zinc/41/62/68/569416268.db2.gz GQBBUSZFCFZQPS-UHFFFAOYSA-N 0 0 437.477 3.594 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 ZINC000002711573 569417575 /nfs/dbraw/zinc/41/75/75/569417575.db2.gz SJPPNZOSEQCURV-UHFFFAOYSA-N 0 0 429.882 3.681 50 5 IHBARN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000002795021 569421716 /nfs/dbraw/zinc/42/17/16/569421716.db2.gz OCEOXLUIBDBVJC-DHZHZOJOSA-N 0 0 432.454 3.970 50 5 IHBARN CC(C)(C(=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl)n1cc([N+](=O)[O-])cn1 ZINC000002805284 569422325 /nfs/dbraw/zinc/42/23/25/569422325.db2.gz YJTNOAAEWWTFDD-UHFFFAOYSA-N 0 0 441.250 3.856 50 5 IHBARN CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Oc2ccccc2)cc1 ZINC000002812940 569422857 /nfs/dbraw/zinc/42/28/57/569422857.db2.gz LEIHYVQMDLESNH-UHFFFAOYSA-N 0 0 441.465 3.792 50 5 IHBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000002884329 569424085 /nfs/dbraw/zinc/42/40/85/569424085.db2.gz LIGHJGLLAHJAAW-LBPRGKRZSA-N 0 0 431.514 3.924 50 5 IHBARN O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945733 569428095 /nfs/dbraw/zinc/42/80/95/569428095.db2.gz JPTOEZMJKYFOPY-OAQYLSRUSA-N 0 0 438.459 3.620 50 5 IHBARN CCOc1ccc(NC(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057470926 569435573 /nfs/dbraw/zinc/43/55/73/569435573.db2.gz OAOWXNJCJLXWML-KRWDZBQOSA-N 0 0 449.511 3.691 50 5 IHBARN COc1ccccc1OCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003095316 569439990 /nfs/dbraw/zinc/43/99/90/569439990.db2.gz IIMXBZYMJTUNSM-UHFFFAOYSA-N 0 0 430.404 3.910 50 5 IHBARN COc1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003163944 569441029 /nfs/dbraw/zinc/44/10/29/569441029.db2.gz GXJWJLBKSOCACY-ZWNOBZJWSA-N 0 0 442.683 3.617 50 5 IHBARN COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000003223928 569442106 /nfs/dbraw/zinc/44/21/06/569442106.db2.gz RPLMSPPBGKNXNB-UHFFFAOYSA-N 0 0 445.431 3.546 50 5 IHBARN Cc1cc(NC(=O)CSCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)no1 ZINC000003424074 569450465 /nfs/dbraw/zinc/45/04/65/569450465.db2.gz WYMVKLWOTSTZRS-UHFFFAOYSA-N 0 0 438.461 3.658 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H](C)SC2=N1 ZINC000003636651 569455277 /nfs/dbraw/zinc/45/52/77/569455277.db2.gz DNWXTKUEXRAZRK-KUHUBIRLSA-N 0 0 437.477 3.987 50 5 IHBARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 ZINC000040140792 569491587 /nfs/dbraw/zinc/49/15/87/569491587.db2.gz IUDRPMRJDJLNTG-UHFFFAOYSA-N 0 0 427.354 3.951 50 5 IHBARN CC(C)(C)c1nc(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])n[nH]1 ZINC000009112699 569502429 /nfs/dbraw/zinc/50/24/29/569502429.db2.gz CKQALWGLZDCQRX-UHFFFAOYSA-N 0 0 439.563 3.726 50 5 IHBARN C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]12 ZINC000245328142 569503380 /nfs/dbraw/zinc/50/33/80/569503380.db2.gz SFVZXKJJWUYETE-JIGPKXGUSA-N 0 0 428.485 3.747 50 5 IHBARN CS(=O)(=O)c1ccc(Nc2cccc(-c3nnc4n3CCCCC4)c2)c([N+](=O)[O-])c1 ZINC000009127414 569505172 /nfs/dbraw/zinc/50/51/72/569505172.db2.gz VKXMSRKUMONACH-UHFFFAOYSA-N 0 0 427.486 3.727 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009329623 569522966 /nfs/dbraw/zinc/52/29/66/569522966.db2.gz BTYKVKZKPFZZEW-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1 ZINC000009369119 569526703 /nfs/dbraw/zinc/52/67/03/569526703.db2.gz FDBQPHZEGDTCKX-UHFFFAOYSA-N 0 0 429.483 3.738 50 5 IHBARN CCN1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009390623 569528709 /nfs/dbraw/zinc/52/87/09/569528709.db2.gz AIZGBIDVEPVAGW-UHFFFAOYSA-N 0 0 447.516 3.737 50 5 IHBARN Cc1c(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cccc1[N+](=O)[O-] ZINC000009404479 569529637 /nfs/dbraw/zinc/52/96/37/569529637.db2.gz MZZKTDLIPUMFOA-UHFFFAOYSA-N 0 0 425.426 3.996 50 5 IHBARN Cc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1[N+](=O)[O-] ZINC000009404481 569529667 /nfs/dbraw/zinc/52/96/67/569529667.db2.gz SFDBRKFNNOHHRN-UHFFFAOYSA-N 0 0 425.426 3.996 50 5 IHBARN COc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-] ZINC000009425398 569533181 /nfs/dbraw/zinc/53/31/81/569533181.db2.gz AEGJDPNWVGZPFB-UHFFFAOYSA-N 0 0 434.832 3.710 50 5 IHBARN Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009444889 569535847 /nfs/dbraw/zinc/53/58/47/569535847.db2.gz KKDUEFQMIQVJDP-HNENSFHCSA-N 0 0 447.519 3.507 50 5 IHBARN COc1ccc([C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000009469260 569538800 /nfs/dbraw/zinc/53/88/00/569538800.db2.gz INXOYRANDPCCHD-QGZVFWFLSA-N 0 0 447.435 3.612 50 5 IHBARN C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)Nc2ccccc2)n13 ZINC000009500395 569541486 /nfs/dbraw/zinc/54/14/86/569541486.db2.gz KEQZGAMJOMOOFY-GFCCVEGCSA-N 0 0 449.565 3.842 50 5 IHBARN CCOc1ccc(Br)cc1S(=O)(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000009513215 569543098 /nfs/dbraw/zinc/54/30/98/569543098.db2.gz YLYSKZOANXECMA-UHFFFAOYSA-N 0 0 427.276 3.507 50 5 IHBARN Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)c2ccco2)ccc1F ZINC000009569359 569547573 /nfs/dbraw/zinc/54/75/73/569547573.db2.gz JGCVGNXQJZWFJJ-FQEVSTJZSA-N 0 0 446.456 3.889 50 5 IHBARN O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009569144 569547617 /nfs/dbraw/zinc/54/76/17/569547617.db2.gz MSZLVAYIVBRXLA-UHFFFAOYSA-N 0 0 430.269 3.694 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000009660484 569556822 /nfs/dbraw/zinc/55/68/22/569556822.db2.gz RFAIHOJPAROUEC-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN CCOC(=O)c1oc2ccccc2c1COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000009813092 569569081 /nfs/dbraw/zinc/56/90/81/569569081.db2.gz XRWQJEYFIQCAKN-UHFFFAOYSA-N 0 0 429.381 3.892 50 5 IHBARN Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)co2)n1 ZINC000009829249 569570033 /nfs/dbraw/zinc/57/00/33/569570033.db2.gz WOZSIIFMORAHLG-UHFFFAOYSA-N 0 0 427.438 3.775 50 5 IHBARN COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000002851971 569584311 /nfs/dbraw/zinc/58/43/11/569584311.db2.gz VPWJWFPRVOBLCH-UHFFFAOYSA-N 0 0 444.494 3.862 50 5 IHBARN COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 ZINC000001141272 132237258 /nfs/dbraw/zinc/23/72/58/132237258.db2.gz HCXPLHONGLSLBI-UHFFFAOYSA-N 0 0 430.363 3.591 50 5 IHBARN CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009315470 132313603 /nfs/dbraw/zinc/31/36/03/132313603.db2.gz CMOZFBVTACIVMI-UHFFFAOYSA-N 0 0 449.419 3.776 50 5 IHBARN O=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009720999 132327463 /nfs/dbraw/zinc/32/74/63/132327463.db2.gz PINBYFVJJKICSZ-UHFFFAOYSA-N 0 0 446.507 3.935 50 5 IHBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1 ZINC000009934623 132332025 /nfs/dbraw/zinc/33/20/25/132332025.db2.gz ILPCLPQNMQAFGC-UHFFFAOYSA-N 0 0 449.511 3.677 50 5 IHBARN C[C@@H](C(=O)N(C)c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013119865 132345232 /nfs/dbraw/zinc/34/52/32/132345232.db2.gz GFVUOMIQFIHSLB-HNNXBMFYSA-N 0 0 436.434 3.787 50 5 IHBARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 ZINC000013954918 132355721 /nfs/dbraw/zinc/35/57/21/132355721.db2.gz YVPWVFBNYVWDPA-UHFFFAOYSA-N 0 0 430.892 3.805 50 5 IHBARN CCOC(=O)CCCN(Cc1ccccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020665140 520637797 /nfs/dbraw/zinc/63/77/97/520637797.db2.gz GISGXVFSFDWMHB-UHFFFAOYSA-N 0 0 440.905 3.782 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Br)cc2)NC(=O)N1 ZINC000012619128 520809993 /nfs/dbraw/zinc/80/99/93/520809993.db2.gz WRIGELPTMLWGPX-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN CCOC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC)cc2)no1)c1cccc([N+](=O)[O-])c1 ZINC000012413208 520842560 /nfs/dbraw/zinc/84/25/60/520842560.db2.gz ZMYCIFVNGYKZNZ-GOSISDBHSA-N 0 0 439.424 3.683 50 5 IHBARN COC(=O)C[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(C)cc1 ZINC000012730668 523334086 /nfs/dbraw/zinc/33/40/86/523334086.db2.gz FMYXMWPJRUEUTP-NRFANRHFSA-N 0 0 428.488 3.884 50 5 IHBARN CCc1c(C)sc2nc(Sc3ccc([N+](=O)[O-])cn3)n(C[C@H]3CCCO3)c(=O)c12 ZINC000012642949 523720959 /nfs/dbraw/zinc/72/09/59/523720959.db2.gz CJBOPRINIOJIFC-CYBMUJFWSA-N 0 0 432.527 3.962 50 5 IHBARN COCCNc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1[N+](=O)[O-] ZINC000012791748 523962719 /nfs/dbraw/zinc/96/27/19/523962719.db2.gz RAEISTFLLWXWPL-LJQANCHMSA-N 0 0 441.484 3.792 50 5 IHBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 ZINC000012590352 523964725 /nfs/dbraw/zinc/96/47/25/523964725.db2.gz HUEOQLPJUBIFGG-UHFFFAOYSA-N 0 0 432.820 3.714 50 5 IHBARN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000020491928 524734849 /nfs/dbraw/zinc/73/48/49/524734849.db2.gz RMWNRIJVJXGIBE-UHFFFAOYSA-N 0 0 434.905 3.549 50 5 IHBARN Cc1csc(N2CCCN(c3ccc([N+](=O)[O-])c(I)c3)CC2)n1 ZINC000095369491 526380042 /nfs/dbraw/zinc/38/00/42/526380042.db2.gz AFQZTDFNQLYEGR-UHFFFAOYSA-N 0 0 444.298 3.681 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000022907970 527376069 /nfs/dbraw/zinc/37/60/69/527376069.db2.gz JSSWGQFLZZGXOM-FQEVSTJZSA-N 0 0 443.550 3.734 50 5 IHBARN CCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000006736358 534960558 /nfs/dbraw/zinc/96/05/58/534960558.db2.gz NEYOLNYFPMATMI-UHFFFAOYSA-N 0 0 425.533 3.821 50 5 IHBARN CCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002199105 555757223 /nfs/dbraw/zinc/75/72/23/555757223.db2.gz VQMOEJTVXVCYHL-UHFFFAOYSA-N 0 0 449.507 3.741 50 5 IHBARN CCc1nnc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)o1 ZINC000029875885 556485158 /nfs/dbraw/zinc/48/51/58/556485158.db2.gz JGCGDTCWOIEUBA-UHFFFAOYSA-N 0 0 428.367 3.519 50 5 IHBARN Cc1sc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc1-c1ccccc1 ZINC000013591718 556529797 /nfs/dbraw/zinc/52/97/97/556529797.db2.gz ZBWDEHKWYWGULZ-UHFFFAOYSA-N 0 0 444.538 3.538 50 5 IHBARN COc1ccc(-c2csc(NC(=O)COc3cc(F)ccc3[N+](=O)[O-])n2)c(OC)c1 ZINC000032910165 556580600 /nfs/dbraw/zinc/58/06/00/556580600.db2.gz DEOLYBMVPPQDIV-UHFFFAOYSA-N 0 0 433.417 3.892 50 5 IHBARN CC(=O)c1ccc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1 ZINC000072312227 556599383 /nfs/dbraw/zinc/59/93/83/556599383.db2.gz AHDSDXUIWHWHRM-UHFFFAOYSA-N 0 0 427.892 3.811 50 5 IHBARN CC1=NN(C(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)[C@](O)(C(F)F)C1 ZINC000033806770 556636611 /nfs/dbraw/zinc/63/66/11/556636611.db2.gz GZQJYEWNHNCSLN-QGZVFWFLSA-N 0 0 429.763 3.596 50 5 IHBARN Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1C1CCCC1)c2=O ZINC000100642259 556639626 /nfs/dbraw/zinc/63/96/26/556639626.db2.gz KHHOAUJSKXOSKK-UHFFFAOYSA-N 0 0 441.535 3.525 50 5 IHBARN CCSc1n[nH]c(-n2ccc3nc4ccn(-c5cc(C)ccc5C)c(=O)c4cc3c2=O)n1 ZINC000040398943 556641140 /nfs/dbraw/zinc/64/11/40/556641140.db2.gz IHWDYNCUOJFDTK-UHFFFAOYSA-N 0 0 444.520 3.537 50 5 IHBARN COc1cc(CCN2C(=O)c3ccccc3[C@]2(O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000032937817 556690764 /nfs/dbraw/zinc/69/07/64/556690764.db2.gz ZBAUQWMKTVELPI-XMMPIXPASA-N 0 0 434.448 3.504 50 5 IHBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NCc1ccco1 ZINC000003323394 556810499 /nfs/dbraw/zinc/81/04/99/556810499.db2.gz IYKYNOHNGDSVPU-UHFFFAOYSA-N 0 0 438.465 3.944 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000013959924 557007190 /nfs/dbraw/zinc/00/71/90/557007190.db2.gz HWBGXSMFGUJPHR-UHFFFAOYSA-N 0 0 425.401 3.626 50 5 IHBARN CCCCn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007481 557019508 /nfs/dbraw/zinc/01/95/08/557019508.db2.gz GINBGRJLZBYVIK-UHFFFAOYSA-N 0 0 437.500 3.829 50 5 IHBARN COc1ccccc1N(Cc1nc2nc(C)cc(C)n2n1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000046020694 557021082 /nfs/dbraw/zinc/02/10/82/557021082.db2.gz GBHATHDJOVGCKR-UHFFFAOYSA-N 0 0 432.440 3.505 50 5 IHBARN O=C(Cn1c(=O)c2nnc(-c3ccccc3)n2c2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000000688106 557134360 /nfs/dbraw/zinc/13/43/60/557134360.db2.gz FCIPEFVVUMRUFG-UHFFFAOYSA-N 0 0 425.404 3.502 50 5 IHBARN CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000004819310 557136203 /nfs/dbraw/zinc/13/62/03/557136203.db2.gz CUHSLNNQKITDKR-QGZVFWFLSA-N 0 0 427.501 3.752 50 5 IHBARN CCc1nc(C)nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1 ZINC000000694494 557137478 /nfs/dbraw/zinc/13/74/78/557137478.db2.gz ZOPNSUQTWGPESD-UHFFFAOYSA-N 0 0 445.523 3.809 50 5 IHBARN Cn1c2cc3nc4c5cccc6c(Br)ccc(c(=O)n4c3cc2n(C)c1=O)c56 ZINC000000783630 557180371 /nfs/dbraw/zinc/18/03/71/557180371.db2.gz WYGDIDGRHCYFRP-UHFFFAOYSA-N 0 0 433.265 3.545 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[C@@H]1C(=O)Nc1ccccc1 ZINC000024992497 557188050 /nfs/dbraw/zinc/18/80/50/557188050.db2.gz MJBGCDIDMRWQFC-HSZRJFAPSA-N 0 0 425.488 3.784 50 5 IHBARN CCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)S(=O)(=O)c1ccc(Br)c(C)c1 ZINC000072235874 557200384 /nfs/dbraw/zinc/20/03/84/557200384.db2.gz QNNYAGARCIITCU-UHFFFAOYSA-N 0 0 441.303 3.825 50 5 IHBARN O=C(NC(c1ccccc1)c1ccccc1)[C@H](c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000018194972 557247667 /nfs/dbraw/zinc/24/76/67/557247667.db2.gz NOKAKFYARPFZPP-DEOSSOPVSA-N 0 0 431.492 3.874 50 5 IHBARN N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101247112 557264701 /nfs/dbraw/zinc/26/47/01/557264701.db2.gz FTUZTBGSPJBHTK-UHFFFAOYSA-N 0 0 447.926 3.503 50 5 IHBARN CCCCCn1c(=N)c(C(=O)Nc2cccc(OC)c2)cc2c1nc1ccccn1c2=O ZINC000101346974 557279786 /nfs/dbraw/zinc/27/97/86/557279786.db2.gz DHIYWBHHNIXTDQ-UHFFFAOYSA-N 0 0 431.496 3.580 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000102766138 557381184 /nfs/dbraw/zinc/38/11/84/557381184.db2.gz VUKMGDAVKDJOAH-YPAWHYETSA-N 0 0 429.432 3.642 50 5 IHBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102782128 557387598 /nfs/dbraw/zinc/38/75/98/557387598.db2.gz QJGHWKONONPYJD-PMACEKPBSA-N 0 0 434.496 3.601 50 5 IHBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000103002660 557415430 /nfs/dbraw/zinc/41/54/30/557415430.db2.gz NCUNSLYYVYSWPP-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(F)c4)c(O)c23)cc1 ZINC000103622466 557439438 /nfs/dbraw/zinc/43/94/38/557439438.db2.gz ITTYFZLFRMYERU-PZJWPPBQSA-N 0 0 430.395 3.516 50 5 IHBARN COc1ccc(Cl)cc1CN(C)C(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110320554 557512688 /nfs/dbraw/zinc/51/26/88/557512688.db2.gz VVENARZEZDXIQM-IBGZPJMESA-N 0 0 445.903 3.828 50 5 IHBARN O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccc(Br)o1 ZINC000002116073 562925863 /nfs/dbraw/zinc/92/58/63/562925863.db2.gz CZMNFNNVFQJBOJ-QINSGFPZSA-N 0 0 448.273 3.734 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000002992916 562931502 /nfs/dbraw/zinc/93/15/02/562931502.db2.gz DWNAHFGFTRILNG-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000008691441 562963473 /nfs/dbraw/zinc/96/34/73/562963473.db2.gz QQBYRVNMFSFQIA-HNNXBMFYSA-N 0 0 443.308 3.731 50 5 IHBARN Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C)c([N+](=O)[O-])c4)CC3)c12 ZINC000001027196 568652842 /nfs/dbraw/zinc/65/28/42/568652842.db2.gz CWNWJSRNELHWGZ-UHFFFAOYSA-N 0 0 428.543 3.735 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001060802 568655213 /nfs/dbraw/zinc/65/52/13/568655213.db2.gz SBUHECVRXHJDKJ-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC ZINC000001158755 568662875 /nfs/dbraw/zinc/66/28/75/568662875.db2.gz BJGKOHCSGWDGNZ-LAUBAEHRSA-N 0 0 445.855 3.957 50 5 IHBARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000001188579 568735994 /nfs/dbraw/zinc/73/59/94/568735994.db2.gz DAMNVJOBJCXKHJ-NRFANRHFSA-N 0 0 447.451 3.639 50 5 IHBARN O=[N+]([O-])c1ccc(COc2ccc(C(=S)N3CCOCC3)cc2Br)cc1 ZINC000034836323 568738417 /nfs/dbraw/zinc/73/84/17/568738417.db2.gz GHXZNXBJKUNKRL-UHFFFAOYSA-N 0 0 437.315 3.944 50 5 IHBARN CCN(CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000005947640 568739200 /nfs/dbraw/zinc/73/92/00/568739200.db2.gz ONKDDEZGURAGQX-UHFFFAOYSA-N 0 0 444.469 3.779 50 5 IHBARN O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccco1 ZINC000001232117 568758499 /nfs/dbraw/zinc/75/84/99/568758499.db2.gz IEQPDLAAHDKKBD-GFCCVEGCSA-N 0 0 437.692 3.601 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3c(cc(F)cc3F)s2)CC1 ZINC000015391703 568761783 /nfs/dbraw/zinc/76/17/83/568761783.db2.gz VWDONVCCPXRZJO-SNAWJCMRSA-N 0 0 430.436 3.845 50 5 IHBARN O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1 ZINC000015443086 568762320 /nfs/dbraw/zinc/76/23/20/568762320.db2.gz PRYYBKTUYNMLDU-UHFFFAOYSA-N 0 0 444.289 3.730 50 5 IHBARN COc1ccc(N(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)c2ccccc2)cc1 ZINC000001514646 568836328 /nfs/dbraw/zinc/83/63/28/568836328.db2.gz OSQMGAIJLWTETA-UHFFFAOYSA-N 0 0 431.404 3.504 50 5 IHBARN CCOc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c(OC(C)=O)c1 ZINC000001515644 568839582 /nfs/dbraw/zinc/83/95/82/568839582.db2.gz FKZHOGQHYOKAAR-IUXPMGMMSA-N 0 0 430.800 3.917 50 5 IHBARN CS(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)Cc2cccs2)cc1[N+](=O)[O-] ZINC000012945392 568870975 /nfs/dbraw/zinc/87/09/75/568870975.db2.gz HUJPUUMWNHWRGN-UHFFFAOYSA-N 0 0 436.536 3.964 50 5 IHBARN CCc1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000016213701 568872979 /nfs/dbraw/zinc/87/29/79/568872979.db2.gz RDNIQPRYMZRRBE-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1[C@H](C(=O)OC)CC2 ZINC000001744104 568897639 /nfs/dbraw/zinc/89/76/39/568897639.db2.gz MHIQJXHJKZZRPY-SNVBAGLBSA-N 0 0 438.845 3.551 50 5 IHBARN O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000016476676 568906743 /nfs/dbraw/zinc/90/67/43/568906743.db2.gz LUHGGQFGCQXNMS-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792313 568927200 /nfs/dbraw/zinc/92/72/00/568927200.db2.gz ZOYNMYHTGNMNFN-ZDUSSCGKSA-N 0 0 446.459 3.940 50 5 biogenic IHBARN Cc1nc(CCNc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])c(C)o1 ZINC000089548052 568937093 /nfs/dbraw/zinc/93/70/93/568937093.db2.gz ANGPRPMUJSHZCZ-UHFFFAOYSA-N 0 0 436.534 3.711 50 5 IHBARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677197 568989366 /nfs/dbraw/zinc/98/93/66/568989366.db2.gz PNFROFARFFKDEV-AVRDEDQJSA-N 0 0 442.947 3.888 50 5 IHBARN CCCn1cc(C2=CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c2cccnc21 ZINC000065211855 569116666 /nfs/dbraw/zinc/11/66/66/569116666.db2.gz KAAOZIWRDHMQSO-UHFFFAOYSA-N 0 0 426.498 3.833 50 5 IHBARN O=C(CSc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccc(Br)cc1 ZINC000036644206 569128393 /nfs/dbraw/zinc/12/83/93/569128393.db2.gz LRAHEWRVBINPQJ-UHFFFAOYSA-N 0 0 434.275 3.873 50 5 IHBARN Cc1cc([N+](=O)[O-])cc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)c1F ZINC000170616553 569146766 /nfs/dbraw/zinc/14/67/66/569146766.db2.gz DXMGEIPVSPIJKD-INIZCTEOSA-N 0 0 441.371 3.763 50 5 IHBARN Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2n1 ZINC000013229181 569149264 /nfs/dbraw/zinc/14/92/64/569149264.db2.gz SWWIFZYXIHTFIJ-SNVBAGLBSA-N 0 0 426.433 3.753 50 5 IHBARN O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010218269 569153509 /nfs/dbraw/zinc/15/35/09/569153509.db2.gz DIBBBAHTJRGVNP-UHFFFAOYSA-N 0 0 431.495 3.911 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1[N+](=O)[O-] ZINC000014668207 569161229 /nfs/dbraw/zinc/16/12/29/569161229.db2.gz WWFZQZGXWLOTHA-UHFFFAOYSA-N 0 0 441.421 3.897 50 5 IHBARN CCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100642838 569180150 /nfs/dbraw/zinc/18/01/50/569180150.db2.gz IOJPLNQZCAMANZ-QGZVFWFLSA-N 0 0 429.524 3.728 50 5 IHBARN CCOC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002231399 569209389 /nfs/dbraw/zinc/20/93/89/569209389.db2.gz VOIVIZXAYCFLKG-GOSISDBHSA-N 0 0 425.832 3.829 50 5 IHBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002256693 569217060 /nfs/dbraw/zinc/21/70/60/569217060.db2.gz AVIWUGRAVJYGAA-UHFFFAOYSA-N 0 0 427.464 3.711 50 5 IHBARN C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000253420030 569266839 /nfs/dbraw/zinc/26/68/39/569266839.db2.gz ISPLYTRMMYPCFT-DOMZBBRYSA-N 0 0 432.502 3.846 50 5 IHBARN CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027534659 569267775 /nfs/dbraw/zinc/26/77/75/569267775.db2.gz WXFGZQNOVMQLDK-UHFFFAOYSA-N 0 0 436.468 3.655 50 5 IHBARN CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1cccs1 ZINC000009544906 569297204 /nfs/dbraw/zinc/29/72/04/569297204.db2.gz LXRVAMAQOORHDG-UHFFFAOYSA-N 0 0 433.515 3.983 50 5 IHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nncs1 ZINC000002401504 569299660 /nfs/dbraw/zinc/29/96/60/569299660.db2.gz MTSBPDXKDSXNQA-OAHLLOKOSA-N 0 0 440.824 3.956 50 5 IHBARN CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 ZINC000225506657 569304930 /nfs/dbraw/zinc/30/49/30/569304930.db2.gz YCMQTOCKQGZWOR-CZUORRHYSA-N 0 0 426.311 3.622 50 5 IHBARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012977066 569305543 /nfs/dbraw/zinc/30/55/43/569305543.db2.gz WUTMOUQKYXJPQQ-UHFFFAOYSA-N 0 0 426.256 3.839 50 5 IHBARN CN(C)C(=O)c1ccc(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 ZINC000013095630 569309376 /nfs/dbraw/zinc/30/93/76/569309376.db2.gz WLXGSJCTLFHICN-UHFFFAOYSA-N 0 0 446.529 3.605 50 5 IHBARN CN(c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@H](CCO)c1ccccc1 ZINC000078968170 569320855 /nfs/dbraw/zinc/32/08/55/569320855.db2.gz LJWLOZTWGBJWLR-HXUWFJFHSA-N 0 0 447.557 3.719 50 5 IHBARN CSCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923935 569332027 /nfs/dbraw/zinc/33/20/27/569332027.db2.gz OXBSLCKTGKYGOL-IBGZPJMESA-N 0 0 434.514 3.687 50 5 IHBARN O=C1c2oc3c4ccccc4ccc3c(=O)c2[C@H](c2ccccc2)N1CCN1CCOCC1 ZINC000020308794 569359638 /nfs/dbraw/zinc/35/96/38/569359638.db2.gz QNGGLDJSVPWVDX-QHCPKHFHSA-N 0 0 440.499 3.824 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O ZINC000095929396 569375210 /nfs/dbraw/zinc/37/52/10/569375210.db2.gz NMJRGNIBOOEVDL-OAQYLSRUSA-N 0 0 447.426 3.696 50 5 IHBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)C1CCCCC1)NCCN1CCOCC1 ZINC000096276749 569388620 /nfs/dbraw/zinc/38/86/20/569388620.db2.gz LNZYONOIQYMODY-LJQANCHMSA-N 0 0 428.533 3.579 50 5 IHBARN CCNC(=O)N1CCN(c2nc([C@@H](C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317011 569393095 /nfs/dbraw/zinc/39/30/95/569393095.db2.gz RNEMRCJCLSZISS-INIZCTEOSA-N 0 0 440.548 3.649 50 5 IHBARN Cc1ccc(N2CCC(C(=O)NCc3cccnc3)CC2)c([N+](=O)[O-])c1Br ZINC000225651198 569406455 /nfs/dbraw/zinc/40/64/55/569406455.db2.gz WRSWXOXMGUFWOU-UHFFFAOYSA-N 0 0 433.306 3.594 50 5 IHBARN O=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)Nc1cc([N+](=O)[O-])ccc1F ZINC000002634126 569412734 /nfs/dbraw/zinc/41/27/34/569412734.db2.gz KEMAETCDFSDMGW-UHFFFAOYSA-N 0 0 437.840 3.815 50 5 IHBARN O=C(Nc1ccc(Br)cc1F)c1ccn(COc2ccccc2[N+](=O)[O-])n1 ZINC000002800249 569421791 /nfs/dbraw/zinc/42/17/91/569421791.db2.gz PYFPTLAVKNDZDT-UHFFFAOYSA-N 0 0 435.209 3.982 50 5 IHBARN Cc1cc(OCc2ccc(C=C3NC(=S)N(C[C@H]4CCCO4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000002804772 569422651 /nfs/dbraw/zinc/42/26/51/569422651.db2.gz ZBRFSIWDDZGTIA-VHWUNXFSSA-N 0 0 443.481 3.723 50 5 IHBARN O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002841416 569423219 /nfs/dbraw/zinc/42/32/19/569423219.db2.gz PLOSLTQEIKJCHD-JOCHJYFZSA-N 0 0 431.448 3.891 50 5 IHBARN Cc1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000002873932 569423800 /nfs/dbraw/zinc/42/38/00/569423800.db2.gz IVXPINLJYQCALV-UHFFFAOYSA-N 0 0 432.285 3.615 50 5 IHBARN CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2oc1=O ZINC000002887467 569424184 /nfs/dbraw/zinc/42/41/84/569424184.db2.gz ZCIAYLGJINDJGD-UHFFFAOYSA-N 0 0 444.827 3.960 50 5 IHBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c1 ZINC000002951606 569432149 /nfs/dbraw/zinc/43/21/49/569432149.db2.gz INRCJYKGMDNYJF-UHFFFAOYSA-N 0 0 431.400 3.772 50 5 IHBARN CCN(CC)C(=O)CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000002969113 569433185 /nfs/dbraw/zinc/43/31/85/569433185.db2.gz MOHIXEISDBZMDG-UHFFFAOYSA-N 0 0 436.497 3.813 50 5 IHBARN O=C(CCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 ZINC000003005378 569435084 /nfs/dbraw/zinc/43/50/84/569435084.db2.gz ZSUKFFGZWOIAHD-UHFFFAOYSA-N 0 0 449.257 3.892 50 5 IHBARN Cc1ccc([C@@H](C)NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1C ZINC000057466728 569435504 /nfs/dbraw/zinc/43/55/04/569435504.db2.gz ORVJJBYXOBWRIG-LJQANCHMSA-N 0 0 447.539 3.759 50 5 IHBARN CCOc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057470924 569435554 /nfs/dbraw/zinc/43/55/54/569435554.db2.gz OAOWXNJCJLXWML-QGZVFWFLSA-N 0 0 449.511 3.691 50 5 IHBARN Cc1ccc(CN(C)C(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c(C)c1 ZINC000057568636 569439840 /nfs/dbraw/zinc/43/98/40/569439840.db2.gz DKNUGDFENKPKRA-UHFFFAOYSA-N 0 0 447.539 3.540 50 5 IHBARN O=C(OCCS[C@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1Cl ZINC000003129121 569440523 /nfs/dbraw/zinc/44/05/23/569440523.db2.gz VSJRULPFCLIBGR-HNNXBMFYSA-N 0 0 427.887 3.667 50 5 IHBARN COc1cc(C(=O)OCCOc2cccc(Br)c2)c([N+](=O)[O-])cc1OC ZINC000003376544 569448698 /nfs/dbraw/zinc/44/86/98/569448698.db2.gz DMYFYPSRIJCOFS-UHFFFAOYSA-N 0 0 426.219 3.610 50 5 IHBARN CCOc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000058158756 569448871 /nfs/dbraw/zinc/44/88/71/569448871.db2.gz NCTGKQIBRLODDS-OAHLLOKOSA-N 0 0 432.908 3.796 50 5 IHBARN CCN1CCN(C(=O)c2cc(Cl)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000058158418 569449120 /nfs/dbraw/zinc/44/91/20/569449120.db2.gz JRMWTGIZRXILMS-RMKNXTFCSA-N 0 0 443.887 3.645 50 5 IHBARN O=[N+]([O-])c1cc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2c(c1)COCO2 ZINC000003405922 569449930 /nfs/dbraw/zinc/44/99/30/569449930.db2.gz IMUCWDYRXNQCKT-UHFFFAOYSA-N 0 0 444.440 3.996 50 5 IHBARN CN(C[C@H]1CCCO1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000058224372 569450749 /nfs/dbraw/zinc/45/07/49/569450749.db2.gz VAIVHDFNOAWKTJ-CYBMUJFWSA-N 0 0 425.894 3.664 50 5 IHBARN COCCCn1c(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccccc1Cl ZINC000003444187 569451348 /nfs/dbraw/zinc/45/13/48/569451348.db2.gz HTYUZSVITOYLDL-UHFFFAOYSA-N 0 0 447.904 3.793 50 5 IHBARN O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000058367971 569453659 /nfs/dbraw/zinc/45/36/59/569453659.db2.gz OTSVUKDDAQZWOJ-NSHDSACASA-N 0 0 426.231 3.710 50 5 IHBARN C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000031535834 569456733 /nfs/dbraw/zinc/45/67/33/569456733.db2.gz JMPZNXVMOPKLQX-AWEZNQCLSA-N 0 0 441.875 3.817 50 5 IHBARN CCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003878020 569456813 /nfs/dbraw/zinc/45/68/13/569456813.db2.gz DXIZSAGAFMRLOK-LBPRGKRZSA-N 0 0 443.740 3.502 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000004017248 569458123 /nfs/dbraw/zinc/45/81/23/569458123.db2.gz JHTIHHPLIRQMGQ-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@@H]3CCCC[C@@H]32)c([N+](=O)[O-])c1 ZINC000229417518 569460406 /nfs/dbraw/zinc/46/04/06/569460406.db2.gz PUHYDEUYLPJYDX-RBBKRZOGSA-N 0 0 445.541 3.958 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1 ZINC000008874887 569481024 /nfs/dbraw/zinc/48/10/24/569481024.db2.gz KJVWYNKVGACABQ-OAHLLOKOSA-N 0 0 436.877 3.678 50 5 IHBARN CC(C)(C)OC(=O)N(CCCNC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1cccnc1 ZINC000040151584 569493261 /nfs/dbraw/zinc/49/32/61/569493261.db2.gz CPCPMZFPGFXLNQ-UHFFFAOYSA-N 0 0 429.477 3.939 50 5 IHBARN O=C(NCc1cccc(COc2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000040156999 569494254 /nfs/dbraw/zinc/49/42/54/569494254.db2.gz DJCNLMVMTYPNQB-UHFFFAOYSA-N 0 0 447.491 3.940 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000245247172 569501160 /nfs/dbraw/zinc/50/11/60/569501160.db2.gz QYGAIPNYDYKXHJ-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000245255469 569501400 /nfs/dbraw/zinc/50/14/00/569501400.db2.gz IOSCYWBRIHXQPY-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN O=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCC1=CCCCC1 ZINC000009121299 569504122 /nfs/dbraw/zinc/50/41/22/569504122.db2.gz AFHPSYXBUXJNGD-UHFFFAOYSA-N 0 0 429.395 3.575 50 5 IHBARN COc1ccc(C(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-] ZINC000009128836 569505502 /nfs/dbraw/zinc/50/55/02/569505502.db2.gz KSIYNQOLWWMXFP-UHFFFAOYSA-N 0 0 447.513 3.809 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000009140907 569507293 /nfs/dbraw/zinc/50/72/93/569507293.db2.gz ZYKDDIBZAYOYRR-UHFFFAOYSA-N 0 0 435.436 3.826 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(-n2ccnc2)cc1 ZINC000009244990 569515186 /nfs/dbraw/zinc/51/51/86/569515186.db2.gz PSQUYQGEOVKKQK-UHFFFAOYSA-N 0 0 428.470 3.747 50 5 IHBARN Cc1ccc(NS(=O)(=O)c2ccc(NCCCn3ccnc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009255089 569516489 /nfs/dbraw/zinc/51/64/89/569516489.db2.gz VIEWDBUOKNNGDU-UHFFFAOYSA-N 0 0 429.502 3.711 50 5 IHBARN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000009310672 569521787 /nfs/dbraw/zinc/52/17/87/569521787.db2.gz VVKZXMBXKQAYDE-UNOMPAQXSA-N 0 0 446.444 3.561 50 5 IHBARN COc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)c([N+](=O)[O-])cc1OC ZINC000009367677 569526496 /nfs/dbraw/zinc/52/64/96/569526496.db2.gz SJGBFCKUYBYUNR-UHFFFAOYSA-N 0 0 426.454 3.797 50 5 IHBARN Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1[N+](=O)[O-] ZINC000009369137 569526761 /nfs/dbraw/zinc/52/67/61/569526761.db2.gz MZHCBQHDVLCVLB-UHFFFAOYSA-N 0 0 447.473 3.877 50 5 IHBARN COc1ccc(OC)c(-c2csc(NC(=O)COc3cc(F)ccc3[N+](=O)[O-])n2)c1 ZINC000009414924 569532062 /nfs/dbraw/zinc/53/20/62/569532062.db2.gz UUTAZSAJCXJYRU-UHFFFAOYSA-N 0 0 433.417 3.892 50 5 IHBARN CCOc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000009561970 569547224 /nfs/dbraw/zinc/54/72/24/569547224.db2.gz JRNNYZRXOSNZKQ-UHFFFAOYSA-N 0 0 428.319 3.688 50 5 IHBARN O=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009666697 569557824 /nfs/dbraw/zinc/55/78/24/569557824.db2.gz RJCAISLAQQBKER-UHFFFAOYSA-N 0 0 441.488 3.885 50 5 IHBARN O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)NCCC(c1ccccc1)c1ccccc1 ZINC000009669805 569558148 /nfs/dbraw/zinc/55/81/48/569558148.db2.gz JWZKWHZKUTWRJA-UHFFFAOYSA-N 0 0 442.475 3.643 50 5 IHBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1 ZINC000004199578 132270962 /nfs/dbraw/zinc/27/09/62/132270962.db2.gz JLTDYQRSMBLLFR-UHFFFAOYSA-N 0 0 433.512 3.922 50 5 IHBARN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009007627 132300449 /nfs/dbraw/zinc/30/04/49/132300449.db2.gz MCQUWVIEGSISNY-UHFFFAOYSA-N 0 0 432.480 3.713 50 5 IHBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009434619 132317452 /nfs/dbraw/zinc/31/74/52/132317452.db2.gz YBIZSJGNQKXMIU-LBPRGKRZSA-N 0 0 430.313 3.801 50 5 IHBARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000035894604 519739878 /nfs/dbraw/zinc/73/98/78/519739878.db2.gz PNFROFARFFKDEV-XMSQKQJNSA-N 0 0 442.947 3.888 50 5 IHBARN CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(C)cc1[N+](=O)[O-])CCCC2 ZINC000015981558 519754024 /nfs/dbraw/zinc/75/40/24/519754024.db2.gz NAFFLJUEWRXTGY-UHFFFAOYSA-N 0 0 431.470 3.597 50 5 IHBARN CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000012555535 520333226 /nfs/dbraw/zinc/33/32/26/520333226.db2.gz XPXPJRPAKZODKH-UHFFFAOYSA-N 0 0 444.440 3.537 50 5 IHBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc(Br)c2)NC(=O)N1 ZINC000012652294 520807573 /nfs/dbraw/zinc/80/75/73/520807573.db2.gz REFIGVFTGQIVKZ-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000012641026 521405230 /nfs/dbraw/zinc/40/52/30/521405230.db2.gz NBFJTZWCCCWRAA-UHFFFAOYSA-N 0 0 448.453 3.515 50 5 IHBARN CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000019638021 523198549 /nfs/dbraw/zinc/19/85/49/523198549.db2.gz OJAIBJYVECJRQB-UHFFFAOYSA-N 0 0 443.485 3.525 50 5 IHBARN COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC000012729232 523204253 /nfs/dbraw/zinc/20/42/53/523204253.db2.gz REEGMMBVCQIHLN-UHFFFAOYSA-N 0 0 438.509 3.685 50 5 IHBARN COCCCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N1CCCC1 ZINC000035713236 523365147 /nfs/dbraw/zinc/36/51/47/523365147.db2.gz YDCRLHFBSRHKQT-UHFFFAOYSA-N 0 0 440.500 3.522 50 5 IHBARN COc1ccc(N(C)S(=O)(=O)c2cc3c(=O)nc4cc(C)ccn4c3cc2Cl)cc1 ZINC000012463179 524354840 /nfs/dbraw/zinc/35/48/40/524354840.db2.gz JJHPDGNOFRRUAB-UHFFFAOYSA-N 0 0 443.912 3.643 50 5 IHBARN Cc1ccc(O[C@@H](C)C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000012781597 525459881 /nfs/dbraw/zinc/45/98/81/525459881.db2.gz YBCGZLPZDIKXPF-ZDUSSCGKSA-N 0 0 447.494 3.599 50 5 IHBARN COc1cccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c1 ZINC000020618556 526140217 /nfs/dbraw/zinc/14/02/17/526140217.db2.gz UWZXROPZFSSMFZ-UHFFFAOYSA-N 0 0 439.449 3.939 50 5 IHBARN O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020650435 526392587 /nfs/dbraw/zinc/39/25/87/526392587.db2.gz LDYVPJPBMIKRDS-HNNXBMFYSA-N 0 0 427.892 3.700 50 5 IHBARN O=C(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015881984 526580916 /nfs/dbraw/zinc/58/09/16/526580916.db2.gz BCAADLVVVJCDHF-GOSISDBHSA-N 0 0 434.857 3.786 50 5 IHBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000012748334 526718438 /nfs/dbraw/zinc/71/84/38/526718438.db2.gz LKQDKKNVMNHZEP-UHFFFAOYSA-N 0 0 442.387 3.638 50 5 IHBARN O=[N+]([O-])c1cccc(OC[C@@H](O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1 ZINC000015243516 527390540 /nfs/dbraw/zinc/39/05/40/527390540.db2.gz SNSIRHGVORAZAM-LLVKDONJSA-N 0 0 448.810 3.842 50 5 IHBARN CCCc1nnc2c3ccccc3c(-c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nn12 ZINC000009013852 535551336 /nfs/dbraw/zinc/55/13/36/535551336.db2.gz UZAINMAWIGRDGB-UHFFFAOYSA-N 0 0 431.500 3.557 50 5 IHBARN CCc1ccccc1N1C(=O)c2cccc3c2c(cc([N+](=O)[O-])c3N2CCOCC2)C1=O ZINC000008829827 535941813 /nfs/dbraw/zinc/94/18/13/535941813.db2.gz VKOYSQJPCHQQTQ-UHFFFAOYSA-N 0 0 431.448 3.948 50 5 IHBARN COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)c([N+](=O)[O-])cc1OC ZINC000009569223 536534576 /nfs/dbraw/zinc/53/45/76/536534576.db2.gz DOWYSNYEGGEZLL-UHFFFAOYSA-N 0 0 425.441 3.554 50 5 IHBARN O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016428759 556607015 /nfs/dbraw/zinc/60/70/15/556607015.db2.gz KLUWEKCBIVNYEN-UHFFFAOYSA-N 0 0 443.809 3.995 50 5 IHBARN O=c1c2cc3c(ccn(Cc4ccc5c(c4)OCO5)c3=O)nc2ccn1Cc1ccccc1 ZINC000040398770 556640643 /nfs/dbraw/zinc/64/06/43/556640643.db2.gz FUYPWJPUFCBQNF-UHFFFAOYSA-N 0 0 437.455 3.537 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(Oc3ccc4c(=O)cc[nH]c4c3)c([N+](=O)[O-])c2)CC1 ZINC000032926990 556656047 /nfs/dbraw/zinc/65/60/47/556656047.db2.gz NFUFDPHEXHXWRL-UHFFFAOYSA-N 0 0 443.481 3.649 50 5 IHBARN C[C@H]1CCCN(c2ccc(C(=O)NCCNc3ncnc4sccc43)cc2[N+](=O)[O-])C1 ZINC000032928040 556656498 /nfs/dbraw/zinc/65/64/98/556656498.db2.gz SSXFZZIDCITHEI-AWEZNQCLSA-N 0 0 440.529 3.678 50 5 IHBARN Cc1cc(=O)oc2c(C)c(Oc3ccc(S(=O)(=O)NC(C)C)cc3[N+](=O)[O-])ccc12 ZINC000033010741 556659294 /nfs/dbraw/zinc/65/92/94/556659294.db2.gz WRWLHQYAEQWAQR-UHFFFAOYSA-N 0 0 432.454 3.797 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000010625702 556681515 /nfs/dbraw/zinc/68/15/15/556681515.db2.gz BXGNLAHALINEIS-UHFFFAOYSA-N 0 0 448.888 3.960 50 5 IHBARN COc1ccc(NC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)c([N+](=O)[O-])c1 ZINC000024171950 556686477 /nfs/dbraw/zinc/68/64/77/556686477.db2.gz ZGBUTYKRZROOIQ-UHFFFAOYSA-N 0 0 444.371 3.710 50 5 IHBARN CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(I)cc2c1=O ZINC000013596794 556700813 /nfs/dbraw/zinc/70/08/13/556700813.db2.gz GGGQVOUHADRRIK-QPJJXVBHSA-N 0 0 437.193 3.693 50 5 IHBARN COCCNC(=O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccc(C)cc1 ZINC000002318991 556760310 /nfs/dbraw/zinc/76/03/10/556760310.db2.gz FULOOTBSJAVIDC-HMMYKYKNSA-N 0 0 449.463 3.697 50 5 IHBARN Cc1nc2c3ccccc3n3c(CCCC(=O)NCc4ccccc4Cl)nnc3n2n1 ZINC000009860197 556825684 /nfs/dbraw/zinc/82/56/84/556825684.db2.gz HCQHOPJPACFMDP-UHFFFAOYSA-N 0 0 433.903 3.526 50 5 IHBARN Cc1cc(C(=O)NC2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)on1 ZINC000062580197 556835566 /nfs/dbraw/zinc/83/55/66/556835566.db2.gz AKAXUSMFAPAGKG-UHFFFAOYSA-N 0 0 432.786 3.962 50 5 IHBARN O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1 ZINC000096602270 556837859 /nfs/dbraw/zinc/83/78/59/556837859.db2.gz VKNVKVZIKIUZKL-UHFFFAOYSA-N 0 0 434.368 3.679 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732327 556980741 /nfs/dbraw/zinc/98/07/41/556980741.db2.gz LNNFASIGHIHUBR-JLGINSKQSA-N 0 0 446.438 3.505 50 5 IHBARN Cc1[nH]c(CN(C)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000097000816 557013786 /nfs/dbraw/zinc/01/37/86/557013786.db2.gz ICBYMUVRBADULK-UHFFFAOYSA-N 0 0 442.863 3.710 50 5 IHBARN CCCC(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1 ZINC000017269666 557048526 /nfs/dbraw/zinc/04/85/26/557048526.db2.gz ZZUTVNLRNKDNFH-UHFFFAOYSA-N 0 0 429.454 3.627 50 5 IHBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccccc1)c1ccccc1 ZINC000000704477 557139018 /nfs/dbraw/zinc/13/90/18/557139018.db2.gz UCHFXOFCJBTBPX-UHFFFAOYSA-N 0 0 447.399 3.674 50 5 IHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101157333 557257159 /nfs/dbraw/zinc/25/71/59/557257159.db2.gz FKUSPIUAIQCNHS-ZRBLBEILSA-N 0 0 443.459 3.950 50 5 IHBARN Cc1ccc(F)cc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000828604 557266718 /nfs/dbraw/zinc/26/67/18/557266718.db2.gz SHTFAHKIGYXQSX-NRFANRHFSA-N 0 0 447.422 3.888 50 5 IHBARN C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000828597 557271993 /nfs/dbraw/zinc/27/19/93/557271993.db2.gz SCGYVEFHWKCGPE-AOMKIAJQSA-N 0 0 443.459 3.680 50 5 IHBARN CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000101688504 557293271 /nfs/dbraw/zinc/29/32/71/557293271.db2.gz JPFAGBAZQUWDQJ-CEXWTWQISA-N 0 0 429.860 3.895 50 5 IHBARN CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])cc1 ZINC000014231992 557326477 /nfs/dbraw/zinc/32/64/77/557326477.db2.gz DVKIWODDDWVRAH-CQSZACIVSA-N 0 0 433.486 3.766 50 5 IHBARN Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000023731902 557372665 /nfs/dbraw/zinc/37/26/65/557372665.db2.gz HNLGHKDYWRWBFT-UHFFFAOYSA-N 0 0 427.892 3.964 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@@H]3C2=O)c1 ZINC000229929871 557834197 /nfs/dbraw/zinc/83/41/97/557834197.db2.gz KVWRTGLPXOMTMP-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001136768 562920655 /nfs/dbraw/zinc/92/06/55/562920655.db2.gz ZNMBGKWPWVNXHV-UHFFFAOYSA-N 0 0 439.449 3.638 50 5 IHBARN COc1ccc(-c2nc3oc4cc(OC)ccc4c(=O)c3c(=O)n2Cc2ccco2)cc1 ZINC000002362693 562927132 /nfs/dbraw/zinc/92/71/32/562927132.db2.gz HLJVRYCZVLFAJL-UHFFFAOYSA-N 0 0 430.416 3.828 50 5 IHBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1[N+](=O)[O-] ZINC000002822971 562930187 /nfs/dbraw/zinc/93/01/87/562930187.db2.gz ITHANNWYIKXCTN-UHFFFAOYSA-N 0 0 430.486 3.715 50 5 IHBARN CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccc(Br)cc2)C1 ZINC000004201227 562942703 /nfs/dbraw/zinc/94/27/03/562942703.db2.gz VDUYGFTYAXNXLA-IBGZPJMESA-N 0 0 432.274 3.743 50 5 IHBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008455526 562949467 /nfs/dbraw/zinc/94/94/67/562949467.db2.gz MBOPZQVWRXHYQC-GOSISDBHSA-N 0 0 434.412 3.711 50 5 IHBARN COc1ccc(-c2noc(-c3ccc(NC[C@H]4CCCO4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586953 562950215 /nfs/dbraw/zinc/95/02/15/562950215.db2.gz MEERSYTWOOLIJL-OAHLLOKOSA-N 0 0 426.429 3.920 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc(F)c(F)c1 ZINC000008601903 562955754 /nfs/dbraw/zinc/95/57/54/562955754.db2.gz IQROHGNVYMOSDW-FQEVSTJZSA-N 0 0 433.436 3.777 50 5 aggregator IHBARN CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1 ZINC000013153198 562985570 /nfs/dbraw/zinc/98/55/70/562985570.db2.gz BHYAPMHXMSCJNS-UHFFFAOYSA-N 0 0 447.469 3.766 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000001049184 568654082 /nfs/dbraw/zinc/65/40/82/568654082.db2.gz FMWBKPRRYCBRES-UHFFFAOYSA-N 0 0 439.493 3.976 50 5 IHBARN Cc1cccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)c1 ZINC000001131315 568661552 /nfs/dbraw/zinc/66/15/52/568661552.db2.gz PWHHATVHJGXIHO-UHFFFAOYSA-N 0 0 427.486 3.650 50 5 IHBARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000001158096 568662637 /nfs/dbraw/zinc/66/26/37/568662637.db2.gz QBDMPSQFKVZCQQ-MRXNPFEDSA-N 0 0 438.843 3.958 50 5 IHBARN O=C1NC2(CCN(Cc3ccccc3[N+](=O)[O-])CC2)Nc2ccc(Br)cc21 ZINC000034812214 568738266 /nfs/dbraw/zinc/73/82/66/568738266.db2.gz FSJGYQXOPZGNQO-UHFFFAOYSA-N 0 0 431.290 3.505 50 5 IHBARN O=C(COC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc([N+](=O)[O-])cc1 ZINC000001228536 568754653 /nfs/dbraw/zinc/75/46/53/568754653.db2.gz HVHLRXWDGDSWOH-UHFFFAOYSA-N 0 0 432.182 3.503 50 5 IHBARN CCOC(=O)C1=C(CSc2ccc(OC)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001422926 568793381 /nfs/dbraw/zinc/79/33/81/568793381.db2.gz HRKONOYXUGGBSD-IBGZPJMESA-N 0 0 443.481 3.567 50 5 IHBARN O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000015536400 568797056 /nfs/dbraw/zinc/79/70/56/568797056.db2.gz LPHFKUPOXVFJDY-CYBMUJFWSA-N 0 0 425.466 3.996 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 ZINC000001518325 568841060 /nfs/dbraw/zinc/84/10/60/568841060.db2.gz ZWDIJNSNTQBECQ-UHFFFAOYSA-N 0 0 441.465 3.681 50 5 IHBARN O=C(Nc1ccc(N2CCOCC2)c(C(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000016320027 568876895 /nfs/dbraw/zinc/87/68/95/568876895.db2.gz CEOYVTMSXDDPKI-UHFFFAOYSA-N 0 0 431.448 3.915 50 5 IHBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000016430514 568900323 /nfs/dbraw/zinc/90/03/23/568900323.db2.gz YRUHBNQOUGEPHW-UHFFFAOYSA-N 0 0 436.493 3.871 50 5 IHBARN CCOc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000001807628 568908801 /nfs/dbraw/zinc/90/88/01/568908801.db2.gz XPUQMJMEKMQMMR-UHFFFAOYSA-N 0 0 425.441 3.789 50 5 IHBARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016517544 568920337 /nfs/dbraw/zinc/92/03/37/568920337.db2.gz IMQRIVGCHNFSJX-SFHVURJKSA-N 0 0 445.815 3.695 50 5 IHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036548396 569117325 /nfs/dbraw/zinc/11/73/25/569117325.db2.gz YGZNELVIXLJXGW-XVWGUNQUSA-N 0 0 447.447 3.572 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000238950222 569137967 /nfs/dbraw/zinc/13/79/67/569137967.db2.gz XFLYLUWAQGFVEE-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc2c(c1)OCCO2 ZINC000089845708 569165709 /nfs/dbraw/zinc/16/57/09/569165709.db2.gz MBWBZCZAHHPKFE-UHFFFAOYSA-N 0 0 427.438 3.910 50 5 IHBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ncc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC000017094265 569172962 /nfs/dbraw/zinc/17/29/62/569172962.db2.gz GKJVYPFDQBMLDZ-UHFFFAOYSA-N 0 0 425.232 3.707 50 5 IHBARN O=C1CN(C2CCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002092396 569178807 /nfs/dbraw/zinc/17/88/07/569178807.db2.gz RKMYFNRTXRSITN-URXFXBBRSA-N 0 0 444.491 3.704 50 5 biogenic IHBARN O=C1CN(C2CCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000002113499 569182091 /nfs/dbraw/zinc/18/20/91/569182091.db2.gz SSIFSZDXPSPDCV-URXFXBBRSA-N 0 0 444.491 3.704 50 5 biogenic IHBARN C[C@@H]1CC[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@+]2([O-])C1 ZINC000252441511 569183658 /nfs/dbraw/zinc/18/36/58/569183658.db2.gz ZSDBUJBJWGVNKA-BLTLYSCSSA-N 0 0 446.652 3.790 50 5 IHBARN Cc1cccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)c1 ZINC000002194226 569190946 /nfs/dbraw/zinc/19/09/46/569190946.db2.gz ZZUHATKXRVWGAX-UHFFFAOYSA-N 0 0 449.565 3.905 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000027373319 569195374 /nfs/dbraw/zinc/19/53/74/569195374.db2.gz AVKPDODUWHDKSE-BQJUDKOJSA-N 0 0 445.475 3.725 50 5 IHBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1 ZINC000002257892 569215291 /nfs/dbraw/zinc/21/52/91/569215291.db2.gz LVCCKFVETYBFFI-GOSISDBHSA-N 0 0 425.492 3.830 50 5 IHBARN COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009296063 569295100 /nfs/dbraw/zinc/29/51/00/569295100.db2.gz QBEOWJWWPDGFSK-SXGWCWSVSA-N 0 0 447.900 3.865 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000027743425 569295442 /nfs/dbraw/zinc/29/54/42/569295442.db2.gz ARFBUAWOYAPQSG-MRXNPFEDSA-N 0 0 443.308 3.731 50 5 IHBARN CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000009327553 569295585 /nfs/dbraw/zinc/29/55/85/569295585.db2.gz MMJMBFNDAZBDEG-CQSZACIVSA-N 0 0 439.497 3.672 50 5 IHBARN COc1cc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000009426427 569296057 /nfs/dbraw/zinc/29/60/57/569296057.db2.gz KCMBRIBEIGDYEI-UHFFFAOYSA-N 0 0 435.436 3.794 50 5 IHBARN Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1C ZINC000009698944 569297668 /nfs/dbraw/zinc/29/76/68/569297668.db2.gz ILGHOVYPEOZRMG-UHFFFAOYSA-N 0 0 447.904 3.995 50 5 IHBARN CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009698975 569297740 /nfs/dbraw/zinc/29/77/40/569297740.db2.gz XAAJECPSVFHVQG-UHFFFAOYSA-N 0 0 443.460 3.502 50 5 IHBARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060525 569299307 /nfs/dbraw/zinc/29/93/07/569299307.db2.gz NWMQWSAFSPBBSE-UHFFFAOYSA-N 0 0 433.445 3.981 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000011582550 569302575 /nfs/dbraw/zinc/30/25/75/569302575.db2.gz QMIFMAOWVCPMSZ-QHAWAJNXSA-N 0 0 433.395 3.785 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000013302413 569312865 /nfs/dbraw/zinc/31/28/65/569312865.db2.gz RPJNJMNVYGVBTM-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN O=C(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019358191 569318847 /nfs/dbraw/zinc/31/88/47/569318847.db2.gz UDJDMQVDMFMMLU-UHFFFAOYSA-N 0 0 437.433 3.750 50 5 IHBARN Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])cc1C ZINC000020289771 569359292 /nfs/dbraw/zinc/35/92/92/569359292.db2.gz WDBLHARWYHGDFA-UHFFFAOYSA-N 0 0 433.516 3.650 50 5 IHBARN Cc1cc(S(=O)(=O)N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)cc([N+](=O)[O-])c1F ZINC000095443897 569366866 /nfs/dbraw/zinc/36/68/66/569366866.db2.gz JIVNUFLIZLEZKK-SNVBAGLBSA-N 0 0 440.840 3.785 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)C1=O ZINC000095929397 569375140 /nfs/dbraw/zinc/37/51/40/569375140.db2.gz NMJRGNIBOOEVDL-NRFANRHFSA-N 0 0 447.426 3.696 50 5 IHBARN Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[N+](=O)[O-] ZINC000095929321 569375297 /nfs/dbraw/zinc/37/52/97/569375297.db2.gz CLTDTXRBLIVUSZ-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096293841 569391645 /nfs/dbraw/zinc/39/16/45/569391645.db2.gz PTIWLSLURSRTOQ-UHFFFAOYSA-N 0 0 430.848 3.630 50 5 IHBARN Cc1nc(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316918 569392994 /nfs/dbraw/zinc/39/29/94/569392994.db2.gz UKSIVSOYXSSGJR-UHFFFAOYSA-N 0 0 437.544 3.856 50 5 IHBARN COc1cc(C=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002779817 569420726 /nfs/dbraw/zinc/42/07/26/569420726.db2.gz QXJMMQAVZMOHQT-UHFFFAOYSA-N 0 0 444.137 3.721 50 5 IHBARN CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C)OCO2 ZINC000002794538 569422089 /nfs/dbraw/zinc/42/20/89/569422089.db2.gz YNQZQLFPPNWIDK-UHFFFAOYSA-N 0 0 436.424 3.640 50 5 IHBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCN(C(=O)OCC)C2 ZINC000002914646 569424716 /nfs/dbraw/zinc/42/47/16/569424716.db2.gz LHQDABSDJCZPOP-UHFFFAOYSA-N 0 0 447.469 3.600 50 5 IHBARN CN(CCC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057418847 569434268 /nfs/dbraw/zinc/43/42/68/569434268.db2.gz JOGOFYPYXDLEDM-UHFFFAOYSA-N 0 0 430.892 3.836 50 5 IHBARN C[C@H](C(=O)Nc1ccc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057536182 569439499 /nfs/dbraw/zinc/43/94/99/569439499.db2.gz GHLRIJZPUFSUOH-CQSZACIVSA-N 0 0 441.438 3.570 50 5 IHBARN COc1cc(C(=O)OCc2cn3cc(Cl)ccc3n2)c([N+](=O)[O-])cc1OC(F)F ZINC000029941037 569439725 /nfs/dbraw/zinc/43/97/25/569439725.db2.gz DITMFRLTJHYCJK-UHFFFAOYSA-N 0 0 427.747 3.863 50 5 IHBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccco1 ZINC000003877968 569456796 /nfs/dbraw/zinc/45/67/96/569456796.db2.gz XRRUXLMTSHFUPQ-GFCCVEGCSA-N 0 0 437.692 3.601 50 5 IHBARN O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1ccco1)Nc1cccc([N+](=O)[O-])c1 ZINC000008435608 569464306 /nfs/dbraw/zinc/46/43/06/569464306.db2.gz FRCMXMHCKWPBOV-UHFFFAOYSA-N 0 0 449.448 3.866 50 5 IHBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(O)(c1ccccc1)c1ccccc1 ZINC000008881370 569482853 /nfs/dbraw/zinc/48/28/53/569482853.db2.gz JFGXXDXOEIXKNS-UHFFFAOYSA-N 0 0 431.404 3.624 50 5 IHBARN Cc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1 ZINC000040106662 569488387 /nfs/dbraw/zinc/48/83/87/569488387.db2.gz IOKOTWFGCZWNJM-UHFFFAOYSA-N 0 0 425.466 3.885 50 5 IHBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccc(N3CCOC3=O)c2)CC1 ZINC000040150128 569493098 /nfs/dbraw/zinc/49/30/98/569493098.db2.gz ZRMFOUSXTQZUQQ-UHFFFAOYSA-N 0 0 438.484 3.718 50 5 IHBARN CN(C)c1cc(Nc2ccc(I)cc2)c([N+](=O)[O-])c2nonc21 ZINC000008997149 569495924 /nfs/dbraw/zinc/49/59/24/569495924.db2.gz ORYBDSTVITXLOM-UHFFFAOYSA-N 0 0 425.186 3.545 50 5 IHBARN Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C ZINC000009059329 569499327 /nfs/dbraw/zinc/49/93/27/569499327.db2.gz JCNBKWCTDKNXJO-UHFFFAOYSA-N 0 0 447.904 3.995 50 5 IHBARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000009090672 569501096 /nfs/dbraw/zinc/50/10/96/569501096.db2.gz AXDMFAAZKMPSAE-UHFFFAOYSA-N 0 0 435.502 3.666 50 5 IHBARN CCOc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000009113262 569502481 /nfs/dbraw/zinc/50/24/81/569502481.db2.gz RGTBJCJKTXJCMM-UHFFFAOYSA-N 0 0 442.350 3.762 50 5 IHBARN CC(C)(C)NS(=O)(=O)c1ccc(NCCc2ccc(-n3cccn3)cc2)c([N+](=O)[O-])c1 ZINC000009118046 569503188 /nfs/dbraw/zinc/50/31/88/569503188.db2.gz WXLXYSWKFHSRQF-UHFFFAOYSA-N 0 0 443.529 3.512 50 5 IHBARN CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc([N+](=O)[O-])c1)n2CC ZINC000009138806 569507228 /nfs/dbraw/zinc/50/72/28/569507228.db2.gz VEUYYRDSZJSOHY-UHFFFAOYSA-N 0 0 428.470 3.872 50 5 IHBARN CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])nc2c1 ZINC000009141171 569507252 /nfs/dbraw/zinc/50/72/52/569507252.db2.gz NRJSLFUYQCZUFI-UHFFFAOYSA-N 0 0 435.483 3.569 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1 ZINC000009227544 569513473 /nfs/dbraw/zinc/51/34/73/569513473.db2.gz JXPSAKSCGDXKOG-UHFFFAOYSA-N 0 0 449.876 3.781 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1F ZINC000009349677 569524797 /nfs/dbraw/zinc/52/47/97/569524797.db2.gz FIFWEEJBBWAZQK-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCCCC1 ZINC000009356544 569525498 /nfs/dbraw/zinc/52/54/98/569525498.db2.gz QMJOQUZWQJYZHU-UHFFFAOYSA-N 0 0 447.513 3.729 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000009367579 569526525 /nfs/dbraw/zinc/52/65/25/569526525.db2.gz ZUXWGGGBSBIPCI-GJZGRUSLSA-N 0 0 447.513 3.522 50 5 IHBARN CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009392208 569529108 /nfs/dbraw/zinc/52/91/08/569529108.db2.gz POKCUOYBTZMCLF-LJQANCHMSA-N 0 0 444.513 3.690 50 5 IHBARN COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009443707 569535703 /nfs/dbraw/zinc/53/57/03/569535703.db2.gz WYKAHHUIHHMPIH-NSHDSACASA-N 0 0 448.892 3.660 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(N[C@@H](C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 ZINC000009520124 569544333 /nfs/dbraw/zinc/54/43/33/569544333.db2.gz SBOMHYMKVJJLDL-INIZCTEOSA-N 0 0 443.529 3.984 50 5 IHBARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000009635601 569554668 /nfs/dbraw/zinc/55/46/68/569554668.db2.gz PQTJYSHKZZLWDL-UHFFFAOYSA-N 0 0 441.362 3.599 50 5 IHBARN Cc1c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000009699931 569561261 /nfs/dbraw/zinc/56/12/61/569561261.db2.gz AJXFESKRYXDBMT-UHFFFAOYSA-N 0 0 447.513 3.532 50 5 IHBARN O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009707867 569561737 /nfs/dbraw/zinc/56/17/37/569561737.db2.gz YVOZJJYWWPUADK-UHFFFAOYSA-N 0 0 426.483 3.759 50 5 IHBARN O=C(CSc1ccc(F)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010166311 569578211 /nfs/dbraw/zinc/57/82/11/569578211.db2.gz YLQQHNNGNGRFOR-UHFFFAOYSA-N 0 0 432.502 3.785 50 5 IHBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187981 569578761 /nfs/dbraw/zinc/57/87/61/569578761.db2.gz ORGLOSQEVCKACP-UHFFFAOYSA-N 0 0 428.788 3.619 50 5 IHBARN O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000010186639 132243149 /nfs/dbraw/zinc/24/31/49/132243149.db2.gz ICLYEHKAGYYWFQ-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN CN1CCN(c2ccc(C(=O)NC34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc2[N+](=O)[O-])CC1 ZINC000004687591 132272603 /nfs/dbraw/zinc/27/26/03/132272603.db2.gz USSACIZHIQBDOP-MDQWUCQQSA-N 0 0 426.561 3.825 50 5 IHBARN CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000008814557 132294651 /nfs/dbraw/zinc/29/46/51/132294651.db2.gz UONGBQDGZLDGOL-AVRDEDQJSA-N 0 0 436.493 3.561 50 5 IHBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 ZINC000008818425 132294989 /nfs/dbraw/zinc/29/49/89/132294989.db2.gz WZRWFZGHAWYLQW-QGZVFWFLSA-N 0 0 444.919 3.802 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008825226 132295291 /nfs/dbraw/zinc/29/52/91/132295291.db2.gz FWTFMDXAPHWBET-LJQCHSNASA-N 0 0 442.512 3.762 50 5 IHBARN Cc1c(Nc2cc(N3CCCCC3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000009428619 132316810 /nfs/dbraw/zinc/31/68/10/132316810.db2.gz SMMSYZHKCFAMAX-UHFFFAOYSA-N 0 0 449.471 3.663 50 5 IHBARN C[C@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009720335 132327513 /nfs/dbraw/zinc/32/75/13/132327513.db2.gz DUEFQFBFQQILOX-LBPRGKRZSA-N 0 0 430.313 3.801 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2[N+](=O)[O-])CC1 ZINC000010210164 132335011 /nfs/dbraw/zinc/33/50/11/132335011.db2.gz VYZCORJVMODZPX-UHFFFAOYSA-N 0 0 437.496 3.573 50 5 IHBARN COc1cccc2cc(/C=C/C(=O)OCC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)oc21 ZINC000011581195 132338139 /nfs/dbraw/zinc/33/81/39/132338139.db2.gz XXUZSRPURRJUMI-CSKARUKUSA-N 0 0 436.420 3.885 50 5 IHBARN CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000013946276 132355578 /nfs/dbraw/zinc/35/55/78/132355578.db2.gz QBRXPBYMZXDYEM-UHFFFAOYSA-N 0 0 446.891 3.568 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000012379293 519366314 /nfs/dbraw/zinc/36/63/14/519366314.db2.gz LYKXTEHLYCUBDG-QQNJPBSNSA-N 0 0 438.439 3.735 50 5 IHBARN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C1 ZINC000035961344 521111312 /nfs/dbraw/zinc/11/13/12/521111312.db2.gz LNKCINYBUWUCOK-GOSISDBHSA-N 0 0 448.479 3.863 50 5 IHBARN CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)cc1 ZINC000012140461 521496410 /nfs/dbraw/zinc/49/64/10/521496410.db2.gz KGSUTLJALVSQIS-UHFFFAOYSA-N 0 0 438.465 3.959 50 5 IHBARN COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 ZINC000001120057 522899895 /nfs/dbraw/zinc/89/98/95/522899895.db2.gz JBTOCWJLCMLJRZ-UHFFFAOYSA-N 0 0 428.828 3.966 50 5 IHBARN CN(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000035317930 523349935 /nfs/dbraw/zinc/34/99/35/523349935.db2.gz OODASZDVBYBBMI-QFIPXVFZSA-N 0 0 425.485 3.946 50 5 IHBARN C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000016474238 524436793 /nfs/dbraw/zinc/43/67/93/524436793.db2.gz ADDKBSAFKUJVMR-LBPRGKRZSA-N 0 0 428.514 3.733 50 5 IHBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccco2)c([N+](=O)[O-])c1 ZINC000020664301 524629023 /nfs/dbraw/zinc/62/90/23/524629023.db2.gz QVROYIZDMALSNE-UHFFFAOYSA-N 0 0 441.465 3.857 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1 ZINC000012539100 525894982 /nfs/dbraw/zinc/89/49/82/525894982.db2.gz YKNCBSMJJVEPBW-MRXNPFEDSA-N 0 0 443.475 3.928 50 5 IHBARN Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000012892042 526294350 /nfs/dbraw/zinc/29/43/50/526294350.db2.gz NHCCNPHNLDBEQZ-UHFFFAOYSA-N 0 0 428.514 3.552 50 5 IHBARN O=C(c1ccccc1F)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015686472 526805477 /nfs/dbraw/zinc/80/54/77/526805477.db2.gz JAIQBCHYEUMUNH-UHFFFAOYSA-N 0 0 430.455 3.826 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCC12CC3CC(CC(C3)C1)C2 ZINC000012651183 527340101 /nfs/dbraw/zinc/34/01/01/527340101.db2.gz KUXWJBCZBCRTDY-UHFFFAOYSA-N 0 0 449.573 3.634 50 5 IHBARN Cn1c2c(c(-c3ccccc3)n3c2c(-c2ccncc2)nc2ccccc23)c(=O)n(C)c1=O ZINC000001421384 555695676 /nfs/dbraw/zinc/69/56/76/555695676.db2.gz GOGPHXFPHOERQS-UHFFFAOYSA-N 0 0 433.471 3.767 50 5 IHBARN O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1CCc1ccccc1 ZINC000004327013 556337330 /nfs/dbraw/zinc/33/73/30/556337330.db2.gz PYCZKPDOFIOPID-SFHVURJKSA-N 0 0 425.492 3.716 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC(c2nnc3ccccn32)CC1 ZINC000028738115 556460224 /nfs/dbraw/zinc/46/02/24/556460224.db2.gz UJMWFIJSVLCYDR-UHFFFAOYSA-N 0 0 437.503 3.604 50 5 IHBARN Cn1ccnc1[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1 ZINC000032888489 556511508 /nfs/dbraw/zinc/51/15/08/556511508.db2.gz AUDATHDAQHDUAY-DEOSSOPVSA-N 0 0 440.478 3.933 50 5 IHBARN O=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015724123 556545772 /nfs/dbraw/zinc/54/57/72/556545772.db2.gz WPKFLSWJQWRDMQ-UHFFFAOYSA-N 0 0 434.418 3.575 50 5 IHBARN O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001126784 556573727 /nfs/dbraw/zinc/57/37/27/556573727.db2.gz VZBNRUUKECHYCB-UHFFFAOYSA-N 0 0 432.274 3.848 50 5 IHBARN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000033682630 556621345 /nfs/dbraw/zinc/62/13/45/556621345.db2.gz KUFAGTBLRRYSKZ-UHFFFAOYSA-N 0 0 430.313 3.721 50 5 IHBARN COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000033000221 556653804 /nfs/dbraw/zinc/65/38/04/556653804.db2.gz QESIYBXUGVDLHH-UHFFFAOYSA-N 0 0 449.423 3.764 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H]1CCN(Cc2ccccc2)C1 ZINC000033010789 556659255 /nfs/dbraw/zinc/65/92/55/556659255.db2.gz HXUCBRAPVKIESD-AWEZNQCLSA-N 0 0 429.420 3.575 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591408 556700449 /nfs/dbraw/zinc/70/04/49/556700449.db2.gz RZIZXBJOEQRCSX-MEKIYTOJSA-N 0 0 446.438 3.505 50 5 IHBARN CCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C)c1 ZINC000013598507 556701464 /nfs/dbraw/zinc/70/14/64/556701464.db2.gz CAXSFDMJRKGFOO-UHFFFAOYSA-N 0 0 425.470 3.714 50 5 IHBARN CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000022998225 556840803 /nfs/dbraw/zinc/84/08/03/556840803.db2.gz PLIIJIWTALMXHQ-UHFFFAOYSA-N 0 0 440.525 3.746 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2c(C)nn(CC(C)C)c2s1 ZINC000032945403 557028949 /nfs/dbraw/zinc/02/89/49/557028949.db2.gz HQCASFXTKNOPQS-UHFFFAOYSA-N 0 0 446.485 3.775 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O[C@@H](C)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000048368841 557075976 /nfs/dbraw/zinc/07/59/76/557075976.db2.gz IYCLRZZZCYTBAS-IRXDYDNUSA-N 0 0 432.498 3.608 50 5 IHBARN Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000023243939 557121182 /nfs/dbraw/zinc/12/11/82/557121182.db2.gz XNFJEWFRHCBAMT-UHFFFAOYSA-N 0 0 425.466 3.981 50 5 IHBARN CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000669887 557130646 /nfs/dbraw/zinc/13/06/46/557130646.db2.gz ZCBXQODJZYCUCL-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(OC)c1OC(C)=O ZINC000000677521 557133502 /nfs/dbraw/zinc/13/35/02/557133502.db2.gz SCQGVLSYYJMEGP-NSIKDUERSA-N 0 0 446.799 3.535 50 5 IHBARN CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000018005040 557143006 /nfs/dbraw/zinc/14/30/06/557143006.db2.gz MITGKAJNOKIKAL-GOSISDBHSA-N 0 0 425.485 3.887 50 5 IHBARN Cc1cnc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)cn1 ZINC000011480791 557152266 /nfs/dbraw/zinc/15/22/66/557152266.db2.gz PESYQKVVVPRINJ-GOSISDBHSA-N 0 0 426.816 3.883 50 5 IHBARN Cc1cccc(NC(=O)c2cc3c(nc4ccccn4c3=O)n(CCc3ccccc3)c2=N)c1 ZINC000100903935 557278175 /nfs/dbraw/zinc/27/81/75/557278175.db2.gz XPJFFEYHHSNZOW-UHFFFAOYSA-N 0 0 449.514 3.932 50 5 IHBARN CCn1c(=O)c2c(C)c(C)sc2nc1SC[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000014200911 557316466 /nfs/dbraw/zinc/31/64/66/557316466.db2.gz XWTDCXOKROQMKI-AWEZNQCLSA-N 0 0 435.527 3.535 50 5 IHBARN CCn1c(=O)c2c(C)c(C)sc2nc1SC[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000014200912 557316516 /nfs/dbraw/zinc/31/65/16/557316516.db2.gz XWTDCXOKROQMKI-CQSZACIVSA-N 0 0 435.527 3.535 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)N(C)Cc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000004871843 557399883 /nfs/dbraw/zinc/39/98/83/557399883.db2.gz LEZNGPUEAJUGGX-UHFFFAOYSA-N 0 0 425.485 3.647 50 5 IHBARN O=C(OC[C@]12C[C@@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)CC2)c1ccc([N+](=O)[O-])cc1 ZINC000045070026 557542522 /nfs/dbraw/zinc/54/25/22/557542522.db2.gz JHYRZAPTWAJSDK-OYRHEFFESA-N 0 0 426.381 3.687 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O[C@H](C)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000109048945 557545691 /nfs/dbraw/zinc/54/56/91/557545691.db2.gz IYCLRZZZCYTBAS-SJORKVTESA-N 0 0 432.498 3.608 50 5 IHBARN CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(Oc2ccccc2)cc1 ZINC000000853046 557830641 /nfs/dbraw/zinc/83/06/41/557830641.db2.gz TTZFTPQHCSWXEZ-UHFFFAOYSA-N 0 0 431.404 3.994 50 5 IHBARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000867202 557832068 /nfs/dbraw/zinc/83/20/68/557832068.db2.gz PPSKIPONRKPQHV-QGZVFWFLSA-N 0 0 432.889 3.688 50 5 IHBARN O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000860560 557832247 /nfs/dbraw/zinc/83/22/47/557832247.db2.gz ANXWCLKPEQELPO-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN COc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000000866272 557839708 /nfs/dbraw/zinc/83/97/08/557839708.db2.gz MSWQEGUAPYKLGT-UHFFFAOYSA-N 0 0 430.482 3.993 50 5 IHBARN Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000878056 557841219 /nfs/dbraw/zinc/84/12/19/557841219.db2.gz DKFOSPNMGRPGNO-UHFFFAOYSA-N 0 0 432.465 3.764 50 5 IHBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002400905 562927389 /nfs/dbraw/zinc/92/73/89/562927389.db2.gz VSUYBZWZMQGEKE-UHFFFAOYSA-N 0 0 427.464 3.773 50 5 IHBARN CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC ZINC000002931716 562930733 /nfs/dbraw/zinc/93/07/33/562930733.db2.gz BZAYIUFCXAOJMR-UHFFFAOYSA-N 0 0 429.425 3.692 50 5 IHBARN COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008687221 562963005 /nfs/dbraw/zinc/96/30/05/562963005.db2.gz CGOVAKXLSBYDFO-NSHDSACASA-N 0 0 426.347 3.849 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1Cl ZINC000001217995 568737740 /nfs/dbraw/zinc/73/77/40/568737740.db2.gz REEQVUDDWRYXME-UHFFFAOYSA-N 0 0 432.601 3.870 50 5 IHBARN CC1CCN(c2nc3c(c(N4CCCC4)n2)CN(Cc2ccccc2[N+](=O)[O-])CC3)CC1 ZINC000034755405 568737952 /nfs/dbraw/zinc/73/79/52/568737952.db2.gz SAZRJPBVFWPROG-UHFFFAOYSA-N 0 0 436.560 3.780 50 5 IHBARN COc1ccc(C(=O)N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C2)cc1[N+](=O)[O-] ZINC000031584946 568740717 /nfs/dbraw/zinc/74/07/17/568740717.db2.gz MPOLEIXUWSIASA-CYBMUJFWSA-N 0 0 449.389 3.685 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000015265800 568751251 /nfs/dbraw/zinc/75/12/51/568751251.db2.gz QIFLIMUCIMJIAH-QFIPXVFZSA-N 0 0 449.507 3.949 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N2C(=O)[C@H](C)SC2=N1 ZINC000003636649 568752103 /nfs/dbraw/zinc/75/21/03/568752103.db2.gz DNWXTKUEXRAZRK-LIRRHRJNSA-N 0 0 437.477 3.987 50 5 IHBARN O=[N+]([O-])c1nc(Sc2nnnn2-c2cccc3ccccc32)n(Cc2ccccc2F)n1 ZINC000001427053 568791686 /nfs/dbraw/zinc/79/16/86/568791686.db2.gz ODDKPPVIRARSSP-UHFFFAOYSA-N 0 0 448.443 3.654 50 5 IHBARN O=C(Nc1cc2cccc([N+](=O)[O-])c2oc1=O)c1cccc(I)c1 ZINC000001510890 568836432 /nfs/dbraw/zinc/83/64/32/568836432.db2.gz XIJCHCHEHZBECH-UHFFFAOYSA-N 0 0 436.161 3.558 50 5 IHBARN CC[C@@H](C)n1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccccn1c2=O ZINC000100633091 568838981 /nfs/dbraw/zinc/83/89/81/568838981.db2.gz FOBYVWQBFGEOAL-CYBMUJFWSA-N 0 0 442.928 3.586 50 5 IHBARN CCN(CC)c1cc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)c([N+](=O)[O-])cc1F ZINC000015835733 568841035 /nfs/dbraw/zinc/84/10/35/568841035.db2.gz LTCFXOHYHKZFKH-UHFFFAOYSA-N 0 0 436.434 3.821 50 5 IHBARN CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000006149937 568846942 /nfs/dbraw/zinc/84/69/42/568846942.db2.gz JKBOYWPDUBTSFO-UHFFFAOYSA-N 0 0 447.513 3.811 50 5 IHBARN C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000078985734 568877207 /nfs/dbraw/zinc/87/72/07/568877207.db2.gz AAOWRSPNCDUAHK-JPQMIFPKSA-N 0 0 425.304 3.928 50 5 IHBARN O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016383970 568886059 /nfs/dbraw/zinc/88/60/59/568886059.db2.gz KUSVJKPNHGNFEI-UHFFFAOYSA-N 0 0 430.892 3.937 50 5 IHBARN Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)n1C ZINC000006443443 568907301 /nfs/dbraw/zinc/90/73/01/568907301.db2.gz INJMIULOOMSRLJ-UHFFFAOYSA-N 0 0 440.529 3.991 50 5 IHBARN Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000016484002 568909428 /nfs/dbraw/zinc/90/94/28/568909428.db2.gz NIXRPVWPLSWPSD-HSZRJFAPSA-N 0 0 431.496 3.800 50 5 IHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1nncs1 ZINC000001817585 568915429 /nfs/dbraw/zinc/91/54/29/568915429.db2.gz MDVIMLMHLPQNFF-HNNXBMFYSA-N 0 0 440.824 3.956 50 5 IHBARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000089365607 568921353 /nfs/dbraw/zinc/92/13/53/568921353.db2.gz PZSQAGWROWIGPF-UHFFFAOYSA-N 0 0 442.449 3.648 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331896 569076560 /nfs/dbraw/zinc/07/65/60/569076560.db2.gz FRFBDFBDAODCNX-OPJGWUQDSA-N 0 0 427.460 3.971 50 5 IHBARN CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000006878453 569096331 /nfs/dbraw/zinc/09/63/31/569096331.db2.gz XNOHOYOJKRADKS-UHFFFAOYSA-N 0 0 430.465 3.688 50 5 IHBARN COc1ccc(-c2noc(CCC(=O)N(C)[C@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000016784732 569161911 /nfs/dbraw/zinc/16/19/11/569161911.db2.gz IVUPTFRJVAIWCN-CQSZACIVSA-N 0 0 440.456 3.814 50 5 IHBARN COc1ccc2c3ccc(OC(=O)CNC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002148364 569187087 /nfs/dbraw/zinc/18/70/87/569187087.db2.gz OEDBBFIIIHYCFW-UHFFFAOYSA-N 0 0 433.416 3.787 50 5 biogenic IHBARN O=c1c2cc(Cl)ccc2ncn1Cc1ccc(I)cc1[N+](=O)[O-] ZINC000002529397 569193052 /nfs/dbraw/zinc/19/30/52/569193052.db2.gz HODBUFDDMREPHX-UHFFFAOYSA-N 0 0 441.612 3.611 50 5 IHBARN Cc1cn2c(CN3CCN(C(=O)C(C)C)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037399514 569194506 /nfs/dbraw/zinc/19/45/06/569194506.db2.gz ATUCCPDBGVWQPZ-UHFFFAOYSA-N 0 0 427.530 3.580 50 5 IHBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3C[C@H]3CCCO3)c2=O)cc1 ZINC000002256622 569217069 /nfs/dbraw/zinc/21/70/69/569217069.db2.gz KASUJASNQXAQSK-GOSISDBHSA-N 0 0 425.492 3.830 50 5 IHBARN O=C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)c2ccccc21 ZINC000253427920 569267502 /nfs/dbraw/zinc/26/75/02/569267502.db2.gz FUXHXSFZGGBDBK-UHFFFAOYSA-N 0 0 425.260 3.529 50 5 IHBARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O ZINC000008875168 569291538 /nfs/dbraw/zinc/29/15/38/569291538.db2.gz BITXYBQQEMEYPV-MUOOZZNISA-N 0 0 446.437 3.851 50 5 IHBARN Cc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1CNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009191248 569294084 /nfs/dbraw/zinc/29/40/84/569294084.db2.gz ZLIVOGMFTAMIMB-UHFFFAOYSA-N 0 0 428.448 3.747 50 5 IHBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000009226899 569294479 /nfs/dbraw/zinc/29/44/79/569294479.db2.gz QAIXKGUTGYRXGA-UHFFFAOYSA-N 0 0 425.466 3.668 50 5 IHBARN Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000009328781 569295552 /nfs/dbraw/zinc/29/55/52/569295552.db2.gz ZZNNHOSGRHZVGG-UHFFFAOYSA-N 0 0 431.905 3.642 50 5 IHBARN COc1ccc(C(=O)COc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(C)c2)cc1 ZINC000009543556 569297201 /nfs/dbraw/zinc/29/72/01/569297201.db2.gz XSSIHYKUPOGICZ-UHFFFAOYSA-N 0 0 446.415 3.974 50 5 IHBARN CCOc1ccc2nc(N3C[C@@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)sc2c1 ZINC000009591740 569297327 /nfs/dbraw/zinc/29/73/27/569297327.db2.gz VOGRPUXBZBTKRQ-AWEZNQCLSA-N 0 0 441.465 3.700 50 5 IHBARN Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000010059728 569299175 /nfs/dbraw/zinc/29/91/75/569299175.db2.gz FBWAXEVQMWUYBE-UHFFFAOYSA-N 0 0 439.493 3.976 50 5 IHBARN CCOc1ccc(OCCC(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000013100762 569310046 /nfs/dbraw/zinc/31/00/46/569310046.db2.gz WFACOQMOUFHQRI-CYBMUJFWSA-N 0 0 436.848 3.986 50 5 IHBARN Cc1cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000013149130 569312022 /nfs/dbraw/zinc/31/20/22/569312022.db2.gz LZCCNWRDKSXDFF-UHFFFAOYSA-N 0 0 426.450 3.948 50 5 IHBARN COc1ccc(-n2c(/C=C/N(C)C)c([N+](=O)[O-])c3ccc(O)c(COC(C)=O)c32)cc1 ZINC000019338959 569318693 /nfs/dbraw/zinc/31/86/93/569318693.db2.gz OHPDFVWZEGRVPM-VAWYXSNFSA-N 0 0 425.441 3.848 50 5 IHBARN CSCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923933 569332039 /nfs/dbraw/zinc/33/20/39/569332039.db2.gz OXBSLCKTGKYGOL-LJQANCHMSA-N 0 0 434.514 3.687 50 5 IHBARN Cc1cccc(-c2nnc(C3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)c1 ZINC000020320963 569360274 /nfs/dbraw/zinc/36/02/74/569360274.db2.gz CMEZSSUJSUOQRZ-UHFFFAOYSA-N 0 0 428.470 3.522 50 5 IHBARN CCCCN1c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2S(=O)(=O)N=C1CC ZINC000096293387 569391551 /nfs/dbraw/zinc/39/15/51/569391551.db2.gz IXJYKEZWIWJCET-UHFFFAOYSA-N 0 0 430.486 3.964 50 5 IHBARN COC(=O)c1cc(C)sc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002795696 569422078 /nfs/dbraw/zinc/42/20/78/569422078.db2.gz OTVNBXBEWMHUGR-UHFFFAOYSA-N 0 0 428.470 3.865 50 5 IHBARN CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)=Nc2ncnn2[C@@H]1c1ccc(Cl)cc1 ZINC000002916127 569425082 /nfs/dbraw/zinc/42/50/82/569425082.db2.gz YLYJSDZTNVCQLZ-GOSISDBHSA-N 0 0 425.832 3.829 50 5 IHBARN CSc1ncc(Cl)c(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000029545042 569431420 /nfs/dbraw/zinc/43/14/20/569431420.db2.gz FOCQWQOCAFLAGA-UHFFFAOYSA-N 0 0 435.815 3.621 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000227167256 569431718 /nfs/dbraw/zinc/43/17/18/569431718.db2.gz IOSCYWBRIHXQPY-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 ZINC000003007412 569435196 /nfs/dbraw/zinc/43/51/96/569435196.db2.gz SRFXKDKUQWRNSX-UHFFFAOYSA-N 0 0 428.470 3.662 50 5 IHBARN CCOc1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057577058 569439957 /nfs/dbraw/zinc/43/99/57/569439957.db2.gz SHCQMLPIVRDWGA-QGZVFWFLSA-N 0 0 449.511 3.691 50 5 IHBARN CCCc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057727686 569441031 /nfs/dbraw/zinc/44/10/31/569441031.db2.gz DYHKYFRHVCNQJF-UHFFFAOYSA-N 0 0 433.512 3.856 50 5 IHBARN O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003179869 569441294 /nfs/dbraw/zinc/44/12/94/569441294.db2.gz JIWDGDMRHXXPFK-UHFFFAOYSA-N 0 0 438.377 3.985 50 5 IHBARN COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1 ZINC000003271875 569443560 /nfs/dbraw/zinc/44/35/60/569443560.db2.gz FXKFMSXOIAYANW-UHFFFAOYSA-N 0 0 443.437 3.531 50 5 IHBARN COc1cc(OC)c(OC)cc1CNCc1ccc([N+](=O)[O-])c(OC)c1OC(F)F ZINC000058014428 569444962 /nfs/dbraw/zinc/44/49/62/569444962.db2.gz VSFQBRLJHIZZNK-UHFFFAOYSA-N 0 0 428.388 3.520 50 5 IHBARN CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000058159048 569448857 /nfs/dbraw/zinc/44/88/57/569448857.db2.gz DNVHJROHJAQIEA-CQSZACIVSA-N 0 0 430.892 3.600 50 5 IHBARN CNS(=O)(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1 ZINC000058175130 569449604 /nfs/dbraw/zinc/44/96/04/569449604.db2.gz GUFLMUOFHPGOSD-UHFFFAOYSA-N 0 0 432.527 3.589 50 5 IHBARN CCCCn1c(COc2ccc(Cl)cc2[N+](=O)[O-])nc2cc(S(N)(=O)=O)ccc21 ZINC000031708255 569457038 /nfs/dbraw/zinc/45/70/38/569457038.db2.gz NJDKCSRDMNVVGX-UHFFFAOYSA-N 0 0 438.893 3.624 50 5 IHBARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000032049842 569458980 /nfs/dbraw/zinc/45/89/80/569458980.db2.gz WGQOSFXQOHCNKY-UHFFFAOYSA-N 0 0 430.468 3.572 50 5 IHBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NCCOC12CC3CC(CC(C3)C1)C2 ZINC000008659797 569469766 /nfs/dbraw/zinc/46/97/66/569469766.db2.gz QKJOCTKWWAVUHN-UHFFFAOYSA-N 0 0 430.530 3.665 50 5 IHBARN COCCNc1ccc(C(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1[N+](=O)[O-] ZINC000040068544 569485098 /nfs/dbraw/zinc/48/50/98/569485098.db2.gz FVIKKTUENDYJDH-AWEZNQCLSA-N 0 0 441.463 3.777 50 5 IHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000040069680 569485462 /nfs/dbraw/zinc/48/54/62/569485462.db2.gz TYYIRNICFRSZCM-HIFRSBDPSA-N 0 0 446.301 3.930 50 5 IHBARN COc1ccc(N2O[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000244633238 569492806 /nfs/dbraw/zinc/49/28/06/569492806.db2.gz FZKPBSNVJMQEFD-FKBYEOEOSA-N 0 0 445.431 3.655 50 5 IHBARN COc1ccc(-c2noc(CN(C(=O)c3ccc(OC)c([N+](=O)[O-])c3)C(C)C)n2)cc1 ZINC000009095273 569501312 /nfs/dbraw/zinc/50/13/12/569501312.db2.gz FEZGKRSBBYRZEZ-UHFFFAOYSA-N 0 0 426.429 3.713 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC2(CC1)NC(=O)c1c(ccc(Cl)c1Cl)N2 ZINC000040427046 569503062 /nfs/dbraw/zinc/50/30/62/569503062.db2.gz XHJDXFZEJUKFPG-UHFFFAOYSA-N 0 0 435.267 3.689 50 5 IHBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000009117671 569503236 /nfs/dbraw/zinc/50/32/36/569503236.db2.gz KLUULKRWGIQZJD-GJZGRUSLSA-N 0 0 447.513 3.917 50 5 IHBARN O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(F)cc1 ZINC000009369120 569526729 /nfs/dbraw/zinc/52/67/29/569526729.db2.gz FOBWRIMYUVUQMG-UHFFFAOYSA-N 0 0 433.446 3.569 50 5 IHBARN Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C[S@@](=O)C2 ZINC000009413772 569531804 /nfs/dbraw/zinc/53/18/04/569531804.db2.gz FDPJGDGWHRJYCN-LJAQVGFWSA-N 0 0 430.873 3.757 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1[N+](=O)[O-] ZINC000009463205 569537432 /nfs/dbraw/zinc/53/74/32/569537432.db2.gz QLYOWCNYIFPFJE-GJZGRUSLSA-N 0 0 447.513 3.522 50 5 IHBARN CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009465232 569537912 /nfs/dbraw/zinc/53/79/12/569537912.db2.gz PHYOTRJTRDQYMP-QGZVFWFLSA-N 0 0 435.820 3.654 50 5 IHBARN COc1cc(CCNc2ncnc3c2cnn3-c2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000009513540 569543091 /nfs/dbraw/zinc/54/30/91/569543091.db2.gz HGHHTGGKFUMHAG-UHFFFAOYSA-N 0 0 438.419 3.535 50 5 IHBARN COc1cc(NC(=O)COC(=O)COc2ccc(C(C)(C)C)cc2)c(C)cc1[N+](=O)[O-] ZINC000009544853 569546060 /nfs/dbraw/zinc/54/60/60/569546060.db2.gz CTDGSIXVFPTCDG-UHFFFAOYSA-N 0 0 430.457 3.770 50 5 IHBARN CCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(Cc4ccccc4)c(=O)c3nc2cc1C ZINC000009599122 569551170 /nfs/dbraw/zinc/55/11/70/569551170.db2.gz UOHRDKSVFYOQTR-UHFFFAOYSA-N 0 0 445.523 3.899 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)nn1 ZINC000009787098 569567934 /nfs/dbraw/zinc/56/79/34/569567934.db2.gz TVZVBKLMFMVJJU-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN CC1CCC(NS(=O)(=O)c2ccc(NC[C@@H](O)c3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000009963604 569575787 /nfs/dbraw/zinc/57/57/87/569575787.db2.gz VXHKIUQVASJCII-AEJJIKPWSA-N 0 0 433.530 3.597 50 5 IHBARN Cc1ccc(SCC(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000010166313 569578229 /nfs/dbraw/zinc/57/82/29/569578229.db2.gz NHRXLINWQAYTAW-UHFFFAOYSA-N 0 0 428.539 3.954 50 5 IHBARN Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C)no1 ZINC000009467112 132231861 /nfs/dbraw/zinc/23/18/61/132231861.db2.gz UXXGMFBRMWISRO-RUDMXATFSA-N 0 0 435.484 3.661 50 5 IHBARN O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccccc1[N+](=O)[O-] ZINC000009569411 132234881 /nfs/dbraw/zinc/23/48/81/132234881.db2.gz FNCDVIKIMSBIJW-UHFFFAOYSA-N 0 0 437.477 3.989 50 5 IHBARN CC1=CC(C)(C)NC(=S)N1c1cccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000002176670 132248241 /nfs/dbraw/zinc/24/82/41/132248241.db2.gz YTJIRCKVXDODHW-UHFFFAOYSA-N 0 0 433.511 3.739 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1ccccc1 ZINC000005711061 132275559 /nfs/dbraw/zinc/27/55/59/132275559.db2.gz SNWATRHXQAAZPX-QGZVFWFLSA-N 0 0 425.485 3.789 50 5 IHBARN O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009112304 132303212 /nfs/dbraw/zinc/30/32/12/132303212.db2.gz RGIFGSJZDSHWPK-UHFFFAOYSA-N 0 0 427.791 3.939 50 5 IHBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000009113804 132303405 /nfs/dbraw/zinc/30/34/05/132303405.db2.gz RNXNDOLTDZPFDU-UHFFFAOYSA-N 0 0 438.528 3.517 50 5 IHBARN COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C ZINC000009128619 132305583 /nfs/dbraw/zinc/30/55/83/132305583.db2.gz BXOMCQGLYUYTJA-UHFFFAOYSA-N 0 0 443.500 3.690 50 5 IHBARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000009601328 132322907 /nfs/dbraw/zinc/32/29/07/132322907.db2.gz IPEPAPNOCJRJOZ-UHFFFAOYSA-N 0 0 430.892 3.805 50 5 IHBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000009720898 132327533 /nfs/dbraw/zinc/32/75/33/132327533.db2.gz BLBYJGFENBVAKY-UHFFFAOYSA-N 0 0 435.459 3.703 50 5 IHBARN CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 ZINC000012380260 518446666 /nfs/dbraw/zinc/44/66/66/518446666.db2.gz OWMLQKQPUQZXCS-UHFFFAOYSA-N 0 0 439.449 3.851 50 5 IHBARN CC(C)(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1)C(=O)C1CCC1 ZINC000036010285 518700563 /nfs/dbraw/zinc/70/05/63/518700563.db2.gz NMUIYIIEKYBHIX-QFIPXVFZSA-N 0 0 438.528 3.755 50 5 IHBARN CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000012381895 519472618 /nfs/dbraw/zinc/47/26/18/519472618.db2.gz WJIYDTJOJOJURC-UHFFFAOYSA-N 0 0 430.892 3.805 50 5 IHBARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000035894491 519659346 /nfs/dbraw/zinc/65/93/46/519659346.db2.gz RSOMEDVIXHHPSJ-AUSIDOKSSA-N 0 0 440.519 3.764 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Sc2nc3cc(F)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000012736780 520810240 /nfs/dbraw/zinc/81/02/40/520810240.db2.gz LNCSMKBDCCXQLT-UHFFFAOYSA-N 0 0 442.469 3.931 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)cc2[N+](=O)[O-])CC1 ZINC000012565097 521040349 /nfs/dbraw/zinc/04/03/49/521040349.db2.gz YJEFGZRXCRBPAZ-UHFFFAOYSA-N 0 0 433.411 3.905 50 5 IHBARN CCCCn1c2nc(COc3ccc(C)cc3[N+](=O)[O-])n(CCC(C)C)c2c(=O)[nH]c1=O ZINC000018977418 521378241 /nfs/dbraw/zinc/37/82/41/521378241.db2.gz XWNOCEQAKUGSSJ-UHFFFAOYSA-N 0 0 443.504 3.528 50 5 IHBARN CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C)cc2[N+](=O)[O-])c(Br)c1 ZINC000013006558 521530687 /nfs/dbraw/zinc/53/06/87/521530687.db2.gz FYMYDRVKMYJRJN-UHFFFAOYSA-N 0 0 444.259 3.610 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)[C@H](C)n1cc([N+](=O)[O-])cn1)C[C@H](C(C)(C)C)CC2 ZINC000012364851 521786452 /nfs/dbraw/zinc/78/64/52/521786452.db2.gz IDPBUNLJUYFJQM-NWDGAFQWSA-N 0 0 434.518 3.990 50 5 IHBARN CC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035776471 522097650 /nfs/dbraw/zinc/09/76/50/522097650.db2.gz GNZYGQRTRXXAOA-SCZPIIQISA-N 0 0 432.498 3.774 50 5 IHBARN COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)s2)cc1 ZINC000012555318 523192741 /nfs/dbraw/zinc/19/27/41/523192741.db2.gz NRULVMWJXKRBAR-UHFFFAOYSA-N 0 0 438.509 3.998 50 5 IHBARN CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000016319791 523202341 /nfs/dbraw/zinc/20/23/41/523202341.db2.gz CFLXDAMIJZRXTB-UHFFFAOYSA-N 0 0 441.513 3.845 50 5 IHBARN CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766929 523925757 /nfs/dbraw/zinc/92/57/57/523925757.db2.gz ZZQKEVUESNLCQV-UWJYYQICSA-N 0 0 443.500 3.636 50 5 IHBARN CN(C(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NC1CCCCC1 ZINC000012293012 523966677 /nfs/dbraw/zinc/96/66/77/523966677.db2.gz IUHXSWVBXOWFRF-UHFFFAOYSA-N 0 0 440.525 3.808 50 5 IHBARN Cc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000020664342 524559608 /nfs/dbraw/zinc/55/96/08/524559608.db2.gz WSPFRKZILJKRKT-UHFFFAOYSA-N 0 0 431.496 3.555 50 5 IHBARN Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2=O)cc1 ZINC000012776789 524985560 /nfs/dbraw/zinc/98/55/60/524985560.db2.gz ZEPQVHAWQCAZJS-GOEBONIOSA-N 0 0 436.424 3.611 50 5 IHBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2)C1 ZINC000014360642 525212409 /nfs/dbraw/zinc/21/24/09/525212409.db2.gz PDFZTIDPBCGJQE-HZPDHXFCSA-N 0 0 432.498 3.618 50 5 IHBARN Cc1c(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(Br)cc1 ZINC000012748338 525615341 /nfs/dbraw/zinc/61/53/41/525615341.db2.gz LTHQUSGYKHQBCQ-UHFFFAOYSA-N 0 0 444.289 3.693 50 5 IHBARN C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012591002 525890992 /nfs/dbraw/zinc/89/09/92/525890992.db2.gz CZAXRQVKSLRZOK-QMMMGPOBSA-N 0 0 428.184 3.994 50 5 IHBARN C[C@H](Sc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)C(=O)N1CCOCC1 ZINC000021263771 526000279 /nfs/dbraw/zinc/00/02/79/526000279.db2.gz QFGLUVPSGFPHSG-INIZCTEOSA-N 0 0 438.509 3.787 50 5 IHBARN O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000021466935 526956772 /nfs/dbraw/zinc/95/67/72/526956772.db2.gz WBUVDIYSZZQVRF-OAHLLOKOSA-N 0 0 443.765 3.933 50 5 IHBARN O=C1CCCC(=O)N1c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020740739 526966734 /nfs/dbraw/zinc/96/67/34/526966734.db2.gz WIMPXXTZXYQCHU-UHFFFAOYSA-N 0 0 442.903 3.614 50 5 IHBARN Cn1c2cn(-c3cccc4ccccc43)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443194 527119003 /nfs/dbraw/zinc/11/90/03/527119003.db2.gz STZPKDCZJCDLCK-UHFFFAOYSA-N 0 0 426.432 3.756 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000001142510 527374104 /nfs/dbraw/zinc/37/41/04/527374104.db2.gz LWNKUBJMIGEESJ-UHFFFAOYSA-N 0 0 432.274 3.848 50 5 IHBARN O=C(Nc1cccc2ccccc21)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012913074 527383274 /nfs/dbraw/zinc/38/32/74/527383274.db2.gz HFBFRYAYWLCKSO-NRFANRHFSA-N 0 0 439.493 3.930 50 5 IHBARN O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000012772428 527454682 /nfs/dbraw/zinc/45/46/82/527454682.db2.gz PQBLYJHLOFGGTB-INIZCTEOSA-N 0 0 441.440 3.612 50 5 IHBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000020508562 527632841 /nfs/dbraw/zinc/63/28/41/527632841.db2.gz JDYNUBGDNAMMPG-WUXMJOGZSA-N 0 0 446.463 3.802 50 5 IHBARN COc1ccccc1N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009086746 537071339 /nfs/dbraw/zinc/07/13/39/537071339.db2.gz LPYFRWVHJXUZTK-UHFFFAOYSA-N 0 0 426.351 3.857 50 5 IHBARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000000627597 555513074 /nfs/dbraw/zinc/51/30/74/555513074.db2.gz LYOWEEXMFYBKKA-HNNXBMFYSA-N 0 0 437.473 3.527 50 5 IHBARN CC[C@@H](C)n1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000002484390 555783942 /nfs/dbraw/zinc/78/39/42/555783942.db2.gz FVIPWYAFLHHHSL-MRXNPFEDSA-N 0 0 436.537 3.549 50 5 IHBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1cccs1 ZINC000002354313 556083319 /nfs/dbraw/zinc/08/33/19/556083319.db2.gz HGHFAWMUUHKVNG-UHFFFAOYSA-N 0 0 433.283 3.640 50 5 IHBARN O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000032806415 556368464 /nfs/dbraw/zinc/36/84/64/556368464.db2.gz YRUSLSRXGWEFLN-UHFFFAOYSA-N 0 0 448.273 3.941 50 5 IHBARN O=C(NC1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 ZINC000032829226 556415973 /nfs/dbraw/zinc/41/59/73/556415973.db2.gz CIACKDDOHIFYTN-UHFFFAOYSA-N 0 0 438.362 3.921 50 5 IHBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1 ZINC000015592535 556536536 /nfs/dbraw/zinc/53/65/36/556536536.db2.gz HMLPWFXKMSCAMZ-KBPBESRZSA-N 0 0 435.477 3.653 50 5 IHBARN COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1 ZINC000032906447 556552395 /nfs/dbraw/zinc/55/23/95/556552395.db2.gz PLSCMHDDZYEQTI-UHFFFAOYSA-N 0 0 447.513 3.594 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CCCC[C@H]1n1cccn1 ZINC000072307301 556562157 /nfs/dbraw/zinc/56/21/57/556562157.db2.gz OXIXZURESXHDCJ-UYAOXDASSA-N 0 0 447.561 3.952 50 5 IHBARN Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)CCn1cc([N+](=O)[O-])cn1)C(F)(F)F ZINC000072310740 556576699 /nfs/dbraw/zinc/57/66/99/556576699.db2.gz OWZLNOYNMRPORI-SFHVURJKSA-N 0 0 437.378 3.831 50 5 IHBARN CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000032966748 556587537 /nfs/dbraw/zinc/58/75/37/556587537.db2.gz UYELPYLMPOHPCS-SFHVURJKSA-N 0 0 425.485 3.887 50 5 IHBARN COc1ccc([C@@H]2[C@H]3CC(C)(C)OCC3=NN2C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000013509944 556666794 /nfs/dbraw/zinc/66/67/94/556666794.db2.gz UFFFDFKPRJCDEL-LAUBAEHRSA-N 0 0 439.468 3.980 50 5 IHBARN COc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(C(F)(F)F)cn32)c([N+](=O)[O-])c1 ZINC000024146274 556685140 /nfs/dbraw/zinc/68/51/40/556685140.db2.gz KAGBRMREILCDGN-VIFPVBQESA-N 0 0 441.391 3.784 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013625095 556703801 /nfs/dbraw/zinc/70/38/01/556703801.db2.gz HBIYUJWQOMLMIR-MEKIYTOJSA-N 0 0 446.438 3.505 50 5 IHBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000072328184 556724606 /nfs/dbraw/zinc/72/46/06/556724606.db2.gz XIHLVSYXFRBRDM-FQEVSTJZSA-N 0 0 441.509 3.918 50 5 IHBARN CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013955842 556975530 /nfs/dbraw/zinc/97/55/30/556975530.db2.gz KPLIHVHSLRODOG-UHFFFAOYSA-N 0 0 439.497 3.671 50 5 IHBARN CCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000046020687 557020941 /nfs/dbraw/zinc/02/09/41/557020941.db2.gz UCSQYFPZHWKWHU-UHFFFAOYSA-N 0 0 446.467 3.895 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000023143119 557025052 /nfs/dbraw/zinc/02/50/52/557025052.db2.gz AXQWMFGBFHPFCF-UHFFFAOYSA-N 0 0 433.468 3.916 50 5 IHBARN CCN(C[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1[N+](=O)[O-] ZINC000048310057 557060194 /nfs/dbraw/zinc/06/01/94/557060194.db2.gz LCAVVQLQISVMBQ-SFHVURJKSA-N 0 0 433.530 3.815 50 5 IHBARN CCN(C[C@H]1CCCO1)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1[N+](=O)[O-] ZINC000048310059 557060220 /nfs/dbraw/zinc/06/02/20/557060220.db2.gz LCAVVQLQISVMBQ-GOSISDBHSA-N 0 0 433.530 3.815 50 5 IHBARN O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000024644776 557120718 /nfs/dbraw/zinc/12/07/18/557120718.db2.gz FIQTZEGCNWVBBK-UHFFFAOYSA-N 0 0 431.374 3.519 50 5 IHBARN CC1CCN(c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])CC1 ZINC000018005171 557143036 /nfs/dbraw/zinc/14/30/36/557143036.db2.gz MXJLZJFLAXKIPW-SFHVURJKSA-N 0 0 425.485 3.743 50 5 IHBARN C[C@H](OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000032950524 557236408 /nfs/dbraw/zinc/23/64/08/557236408.db2.gz NOVFJOYNNXTEIP-IRXDYDNUSA-N 0 0 437.496 3.721 50 5 IHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCSc1ccc(Cl)cc1 ZINC000018205745 557251871 /nfs/dbraw/zinc/25/18/71/557251871.db2.gz BLRQPEMDQALBNY-UHFFFAOYSA-N 0 0 435.889 3.845 50 5 IHBARN C[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000828596 557271690 /nfs/dbraw/zinc/27/16/90/557271690.db2.gz SCGYVEFHWKCGPE-OPAMFIHVSA-N 0 0 443.459 3.680 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)c(C)c1 ZINC000101344645 557279512 /nfs/dbraw/zinc/27/95/12/557279512.db2.gz UZMHWRCYDRIPMH-FYYLOGMGSA-N 0 0 440.459 3.994 50 5 IHBARN CCOc1ccccc1-c1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1 ZINC000014152386 557310102 /nfs/dbraw/zinc/31/01/02/557310102.db2.gz TXVQZIRPDVTKSI-UHFFFAOYSA-N 0 0 429.458 3.518 50 5 IHBARN Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000000835167 557331532 /nfs/dbraw/zinc/33/15/32/557331532.db2.gz LMCLEZUDHWQURT-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN COc1ccc(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)o2)c([N+](=O)[O-])c1 ZINC000072193667 557338922 /nfs/dbraw/zinc/33/89/22/557338922.db2.gz DAOAHAJHBLDDSJ-UHFFFAOYSA-N 0 0 427.438 3.765 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c1 ZINC000102711613 557373681 /nfs/dbraw/zinc/37/36/81/557373681.db2.gz FNORUDMBNCDKKE-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN O=C(NC(c1ccccc1)c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000033595517 557416136 /nfs/dbraw/zinc/41/61/36/557416136.db2.gz GXTNLXMBARJMFM-XMMPIXPASA-N 0 0 431.492 3.874 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103183970 557425610 /nfs/dbraw/zinc/42/56/10/557425610.db2.gz BBEJGRNYEQXRCW-IBGZPJMESA-N 0 0 444.513 3.601 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O[C@H](C)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000109048943 557545722 /nfs/dbraw/zinc/54/57/22/557545722.db2.gz IYCLRZZZCYTBAS-IAGOWNOFSA-N 0 0 432.498 3.608 50 5 IHBARN COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc21 ZINC000008783283 560210864 /nfs/dbraw/zinc/21/08/64/560210864.db2.gz PYDVRIZJUBOFJF-UHFFFAOYSA-N 0 0 427.457 3.869 50 5 biogenic,in-vitro IHBARN CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000001060785 562920149 /nfs/dbraw/zinc/92/01/49/562920149.db2.gz IQNSDHRDTNIKGU-UHFFFAOYSA-N 0 0 442.497 3.984 50 5 IHBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002253756 562926625 /nfs/dbraw/zinc/92/66/25/562926625.db2.gz LVWZWJUXIDAJDN-UHFFFAOYSA-N 0 0 427.464 3.727 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-] ZINC000002979851 562931429 /nfs/dbraw/zinc/93/14/29/562931429.db2.gz PCBMUZIPCKOZSL-UHFFFAOYSA-N 0 0 440.437 3.576 50 5 IHBARN C[C@@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1 ZINC000000971825 568647217 /nfs/dbraw/zinc/64/72/17/568647217.db2.gz WDMXHGVDKRXSPQ-CQSZACIVSA-N 0 0 444.399 3.824 50 5 IHBARN Cc1ccc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])cc3)n2C)c(C)c1 ZINC000000976384 568647990 /nfs/dbraw/zinc/64/79/90/568647990.db2.gz IFYLLDUWWBOAEG-UHFFFAOYSA-N 0 0 427.486 3.650 50 5 IHBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 ZINC000000995805 568648234 /nfs/dbraw/zinc/64/82/34/568648234.db2.gz PHPUSJIENKCUOO-UHFFFAOYSA-N 0 0 440.909 3.897 50 5 IHBARN O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001106812 568657981 /nfs/dbraw/zinc/65/79/81/568657981.db2.gz ILKJOHICZGDJGD-UHFFFAOYSA-N 0 0 435.477 3.696 50 5 IHBARN Cc1cc(C)c(OCC(=O)Nc2ccccc2I)c([N+](=O)[O-])c1 ZINC000001145854 568661072 /nfs/dbraw/zinc/66/10/72/568661072.db2.gz PFBZEXQGAAJOMG-UHFFFAOYSA-N 0 0 426.210 3.834 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1F ZINC000001174607 568732564 /nfs/dbraw/zinc/73/25/64/568732564.db2.gz PSNJXDPHTIUPMF-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(I)cc1Cl ZINC000001218036 568737796 /nfs/dbraw/zinc/73/77/96/568737796.db2.gz LXIVXKZWCPDGAS-UHFFFAOYSA-N 0 0 432.601 3.870 50 5 IHBARN COc1ccc(C(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C2)cc1[N+](=O)[O-] ZINC000031584950 568740704 /nfs/dbraw/zinc/74/07/04/568740704.db2.gz MPOLEIXUWSIASA-ZDUSSCGKSA-N 0 0 449.389 3.685 50 5 IHBARN CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1 ZINC000001234974 568760560 /nfs/dbraw/zinc/76/05/60/568760560.db2.gz KTXNOLWCDIZHMH-UHFFFAOYSA-N 0 0 429.388 3.850 50 5 IHBARN COc1cc(-c2noc(CCCCCNc3nc4ccccn4c3[N+](=O)[O-])n2)ccc1O ZINC000083923496 568785650 /nfs/dbraw/zinc/78/56/50/568785650.db2.gz BYNIUXKYGAHTRY-UHFFFAOYSA-N 0 0 438.444 3.832 50 5 IHBARN COc1cc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c([N+](=O)[O-])cc1OC ZINC000015684924 568804563 /nfs/dbraw/zinc/80/45/63/568804563.db2.gz OGJIYDXIQGRMCU-UHFFFAOYSA-N 0 0 439.434 3.949 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000137472871 568844815 /nfs/dbraw/zinc/84/48/15/568844815.db2.gz FNORUDMBNCDKKE-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN C[C@H](C(=O)N[C@H](Cc1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000012951219 568872197 /nfs/dbraw/zinc/87/21/97/568872197.db2.gz CEMDWHRMETWFOW-OXQOHEQNSA-N 0 0 443.459 3.680 50 5 IHBARN Cc1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000089577893 568938022 /nfs/dbraw/zinc/93/80/22/568938022.db2.gz SLLUALRMNIBJMH-UHFFFAOYSA-N 0 0 436.420 3.830 50 5 IHBARN O=C(Oc1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000002052829 568940430 /nfs/dbraw/zinc/94/04/30/568940430.db2.gz HUIXKBBKKAWIHE-UHFFFAOYSA-N 0 0 433.332 3.523 50 5 IHBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC(O)CC2)cc1 ZINC000036067044 568945090 /nfs/dbraw/zinc/94/50/90/568945090.db2.gz ABNRNAZRMXSKMU-QFIPXVFZSA-N 0 0 441.484 3.583 50 5 IHBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000064819775 568966731 /nfs/dbraw/zinc/96/67/31/568966731.db2.gz HYKJVQFLSXKINO-NRFANRHFSA-N 0 0 449.379 3.929 50 5 IHBARN CCS[C@@H]1CC[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1 ZINC000170595091 569141387 /nfs/dbraw/zinc/14/13/87/569141387.db2.gz XWBQMZJJOXQENO-WDEREUQCSA-N 0 0 434.299 3.946 50 5 IHBARN CCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100642837 569180060 /nfs/dbraw/zinc/18/00/60/569180060.db2.gz IOJPLNQZCAMANZ-KRWDZBQOSA-N 0 0 429.524 3.728 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000002187948 569190431 /nfs/dbraw/zinc/19/04/31/569190431.db2.gz BEIIURGJHVQQRM-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nn1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000027527560 569263355 /nfs/dbraw/zinc/26/33/55/569263355.db2.gz BVFVWJXNGKVNFR-UHFFFAOYSA-N 0 0 434.839 3.938 50 5 IHBARN CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O ZINC000002303039 569271524 /nfs/dbraw/zinc/27/15/24/569271524.db2.gz VCYVSZSCXGRZDE-PXNMLYILSA-N 0 0 430.800 3.917 50 5 IHBARN CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc21 ZINC000008833773 569291040 /nfs/dbraw/zinc/29/10/40/569291040.db2.gz HGUKWLZHZNKSOX-UHFFFAOYSA-N 0 0 434.426 3.636 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(C)cc1 ZINC000009304990 569295208 /nfs/dbraw/zinc/29/52/08/569295208.db2.gz MVNBZBLSRIWZSK-UHFFFAOYSA-N 0 0 427.486 3.921 50 5 IHBARN CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009601354 569297471 /nfs/dbraw/zinc/29/74/71/569297471.db2.gz SFLQEUFRZHYJRD-UHFFFAOYSA-N 0 0 427.486 3.824 50 5 IHBARN CN(c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1F ZINC000013016207 569307138 /nfs/dbraw/zinc/30/71/38/569307138.db2.gz ZEXGDIGEZOHIKG-UHFFFAOYSA-N 0 0 430.413 3.778 50 5 IHBARN CC[C@](C)(CNC(=O)c1cc([N+](=O)[O-])c(C)s1)NC(=O)c1cc([N+](=O)[O-])c(C)s1 ZINC000079056173 569323690 /nfs/dbraw/zinc/32/36/90/569323690.db2.gz ZGGZWJWVSVQICI-QGZVFWFLSA-N 0 0 440.503 3.571 50 5 IHBARN COc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000020072966 569333714 /nfs/dbraw/zinc/33/37/14/569333714.db2.gz BTWSYIOLTIXXEQ-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1 ZINC000020177626 569354534 /nfs/dbraw/zinc/35/45/34/569354534.db2.gz GLSOENJRHPUBJY-UHFFFAOYSA-N 0 0 449.555 3.675 50 5 IHBARN Cc1c(Cl)cccc1NC(=O)CN1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000095941518 569375448 /nfs/dbraw/zinc/37/54/48/569375448.db2.gz KYACIPSXTGWREM-UHFFFAOYSA-N 0 0 442.907 3.584 50 5 IHBARN COC(=O)C[C@@H](c1c(=O)[nH][nH]c1Cc1cc(F)c(F)cc1F)c1cccc([N+](=O)[O-])c1 ZINC000096231668 569387616 /nfs/dbraw/zinc/38/76/16/569387616.db2.gz BZNVFHXEUUOWFB-CYBMUJFWSA-N 0 0 435.358 3.727 50 5 IHBARN CC(C)CN(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096277731 569388849 /nfs/dbraw/zinc/38/88/49/569388849.db2.gz GTIQWNOEGQPSQF-UHFFFAOYSA-N 0 0 438.440 3.714 50 5 IHBARN COc1ccc(-c2noc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)cc1OC ZINC000096293049 569391394 /nfs/dbraw/zinc/39/13/94/569391394.db2.gz UBGIDYOUGFTPMB-SFHVURJKSA-N 0 0 426.429 3.789 50 5 IHBARN CCCCN(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096293493 569391516 /nfs/dbraw/zinc/39/15/16/569391516.db2.gz WGLMSHWJUOCQIP-UHFFFAOYSA-N 0 0 438.440 3.859 50 5 IHBARN CC[C@H](Oc1ccccc1)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002735006 569419038 /nfs/dbraw/zinc/41/90/38/569419038.db2.gz MZZAJZKTNNOEKR-INIZCTEOSA-N 0 0 447.494 3.680 50 5 IHBARN O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 ZINC000002797151 569421671 /nfs/dbraw/zinc/42/16/71/569421671.db2.gz BEMKQRIVPJRSGA-UHFFFAOYSA-N 0 0 446.395 3.698 50 5 IHBARN COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3cccc([N+](=O)[O-])c3)cc2oc1=O ZINC000002852741 569423454 /nfs/dbraw/zinc/42/34/54/569423454.db2.gz GNWWEBFXQKVGOC-UHFFFAOYSA-N 0 0 445.811 3.640 50 5 IHBARN Cc1ccc(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)cc1[N+](=O)[O-] ZINC000002872025 569423711 /nfs/dbraw/zinc/42/37/11/569423711.db2.gz GUEXVAVJYBSQPJ-UHFFFAOYSA-N 0 0 430.511 3.811 50 5 IHBARN COc1cc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])cc1OC(F)F ZINC000029050285 569425090 /nfs/dbraw/zinc/42/50/90/569425090.db2.gz AUSRAOKYRORLGA-OAHLLOKOSA-N 0 0 443.834 3.891 50 5 IHBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000226894961 569430116 /nfs/dbraw/zinc/43/01/16/569430116.db2.gz SAVQKEGHSNRNBW-QPPBQGQZSA-N 0 0 442.431 3.952 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1[N+](=O)[O-] ZINC000002982293 569433691 /nfs/dbraw/zinc/43/36/91/569433691.db2.gz OQBSRRHDHQFCSA-UHFFFAOYSA-N 0 0 449.448 3.933 50 5 IHBARN Cc1ccc([C@H](C)NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1C ZINC000057466730 569435500 /nfs/dbraw/zinc/43/55/00/569435500.db2.gz ORVJJBYXOBWRIG-IBGZPJMESA-N 0 0 447.539 3.759 50 5 IHBARN CCOC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033028 569437857 /nfs/dbraw/zinc/43/78/57/569437857.db2.gz VCHRZVWPFNKOLT-HXUWFJFHSA-N 0 0 434.514 3.764 50 5 IHBARN CC(C)N(Cc1ccccc1)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057593706 569440043 /nfs/dbraw/zinc/44/00/43/569440043.db2.gz NXLFUCFTCROTRA-UHFFFAOYSA-N 0 0 447.539 3.702 50 5 IHBARN C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057611552 569440190 /nfs/dbraw/zinc/44/01/90/569440190.db2.gz LSYKSQLCFSYSCD-AWEZNQCLSA-N 0 0 441.438 3.570 50 5 IHBARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000003178566 569441302 /nfs/dbraw/zinc/44/13/02/569441302.db2.gz FPMCTDXSJXJUGL-UHFFFAOYSA-N 0 0 448.500 3.983 50 5 IHBARN Cc1nn(CC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c(C)c1[N+](=O)[O-] ZINC000003414336 569450231 /nfs/dbraw/zinc/45/02/31/569450231.db2.gz GFARCDHEOWUDIM-QFIPXVFZSA-N 0 0 441.415 3.898 50 5 IHBARN NS(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1Cl ZINC000003515929 569453106 /nfs/dbraw/zinc/45/31/06/569453106.db2.gz ULOHSRYWWSMNKZ-UHFFFAOYSA-N 0 0 443.864 3.604 50 5 IHBARN CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003878118 569456820 /nfs/dbraw/zinc/45/68/20/569456820.db2.gz MSPDJEAUQDFYKH-GFCCVEGCSA-N 0 0 427.741 3.740 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2cc(Cl)cc(Cl)c2OC)C([N+](=O)[O-])=C2CCCCN2[C@]1(C)O ZINC000004065770 569458582 /nfs/dbraw/zinc/45/85/82/569458582.db2.gz RXVZXHIEEBHUIS-YZVOILCLSA-N 0 0 445.299 3.571 50 5 IHBARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000059363468 569461061 /nfs/dbraw/zinc/46/10/61/569461061.db2.gz FIMIQWHQXTVXAG-CYBMUJFWSA-N 0 0 448.405 3.942 50 5 IHBARN COc1ccc(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c([N+](=O)[O-])c1 ZINC000008717317 569470988 /nfs/dbraw/zinc/47/09/88/569470988.db2.gz FVLPJQNNHNXUTC-UHFFFAOYSA-N 0 0 436.449 3.681 50 5 IHBARN COc1ccc(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000008717307 569471014 /nfs/dbraw/zinc/47/10/14/569471014.db2.gz GWGMETJWXTYZKU-UHFFFAOYSA-N 0 0 427.457 3.683 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H](C)SC2=N1 ZINC000008768234 569474912 /nfs/dbraw/zinc/47/49/12/569474912.db2.gz DFOXDPLPYLSJHJ-IFXJQAMLSA-N 0 0 437.477 3.987 50 5 IHBARN CCOC(=O)[C@H](C)Sc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008923806 569487087 /nfs/dbraw/zinc/48/70/87/569487087.db2.gz WLFORYMMZYPPEX-LBPRGKRZSA-N 0 0 438.465 3.819 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 ZINC000040113275 569488985 /nfs/dbraw/zinc/48/89/85/569488985.db2.gz NJGUXCSRDCHBOW-UHFFFAOYSA-N 0 0 426.231 3.639 50 5 IHBARN COc1ccc(N2O[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000244633239 569492812 /nfs/dbraw/zinc/49/28/12/569492812.db2.gz FZKPBSNVJMQEFD-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCc1ccccc1N1CCCC1 ZINC000040158213 569494533 /nfs/dbraw/zinc/49/45/33/569494533.db2.gz QNBJECPGQNLMPV-UHFFFAOYSA-N 0 0 430.530 3.592 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000245309101 569502552 /nfs/dbraw/zinc/50/25/52/569502552.db2.gz AYUSIIUDFYQHOF-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000009119879 569503663 /nfs/dbraw/zinc/50/36/63/569503663.db2.gz SNKUCCNYXPHZJD-NRFANRHFSA-N 0 0 433.468 3.795 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1cccc(Br)c1 ZINC000009125240 569504587 /nfs/dbraw/zinc/50/45/87/569504587.db2.gz UPBPLNUFYDUTDW-UHFFFAOYSA-N 0 0 427.276 3.934 50 5 IHBARN O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000009254834 569516421 /nfs/dbraw/zinc/51/64/21/569516421.db2.gz RJOJHABQPYHDTM-UHFFFAOYSA-N 0 0 430.388 3.961 50 5 IHBARN O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000009355902 569525284 /nfs/dbraw/zinc/52/52/84/569525284.db2.gz NASMOFZYSARZCU-UHFFFAOYSA-N 0 0 440.459 3.970 50 5 IHBARN CCCCSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009369050 569526649 /nfs/dbraw/zinc/52/66/49/569526649.db2.gz YRQRRCREIXHDTF-UHFFFAOYSA-N 0 0 425.514 3.927 50 5 IHBARN Cc1c(OCC(=O)N(C)C[C@H](O)c2ccc(O)cc2)ccc2c3ccccc3c(=O)oc12 ZINC000009410590 569531422 /nfs/dbraw/zinc/53/14/22/569531422.db2.gz LRBDICQCMLTQIS-NRFANRHFSA-N 0 0 433.460 3.531 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2Br)NC(=O)N1 ZINC000009438644 569534941 /nfs/dbraw/zinc/53/49/41/569534941.db2.gz DDEGYRHAOJUSQO-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)ccc1[N+](=O)[O-] ZINC000009439775 569535128 /nfs/dbraw/zinc/53/51/28/569535128.db2.gz USRISUWYIQAEQT-GJZGRUSLSA-N 0 0 431.514 3.822 50 5 IHBARN Nn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000009488082 569539815 /nfs/dbraw/zinc/53/98/15/569539815.db2.gz UOWOUWKVQWWIQI-UHFFFAOYSA-N 0 0 427.877 3.903 50 5 IHBARN COC[C@H](C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000009506975 569541911 /nfs/dbraw/zinc/54/19/11/569541911.db2.gz BFMTYRDQNWAKNQ-NSHDSACASA-N 0 0 448.328 3.827 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009507072 569541976 /nfs/dbraw/zinc/54/19/76/569541976.db2.gz GQSUAWOGUIIESF-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2Cl)no1 ZINC000009562902 569547381 /nfs/dbraw/zinc/54/73/81/569547381.db2.gz IMDQCCULUQKBTF-UHFFFAOYSA-N 0 0 444.831 3.952 50 5 IHBARN CCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(CCc1ccccc1)c3=O ZINC000009599123 569551178 /nfs/dbraw/zinc/55/11/78/569551178.db2.gz SHCILVNCIQBLDI-UHFFFAOYSA-N 0 0 445.523 3.785 50 5 IHBARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2=O)cc1 ZINC000009715672 569563081 /nfs/dbraw/zinc/56/30/81/569563081.db2.gz NRCYNFQFLCSFHR-HSZRJFAPSA-N 0 0 439.468 3.726 50 5 IHBARN O=C(CSc1nnc(NC(=O)NC2CCCCC2)s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009743880 569565515 /nfs/dbraw/zinc/56/55/15/569565515.db2.gz ORAMETKWTDKNRA-UHFFFAOYSA-N 0 0 436.519 3.631 50 5 IHBARN CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1 ZINC000010253097 569579903 /nfs/dbraw/zinc/57/99/03/569579903.db2.gz DFXOZZFABPHKHC-UHFFFAOYSA-N 0 0 437.524 3.755 50 5 IHBARN Cn1c(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)nc2ccccc21 ZINC000002798949 569585049 /nfs/dbraw/zinc/58/50/49/569585049.db2.gz RIJZHAPUTIBCTA-UHFFFAOYSA-N 0 0 426.820 3.620 50 5 IHBARN CC1=Nc2nc3ccccc3n2[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC[C@H]1CCCO1 ZINC000000628601 193862329 /nfs/dbraw/zinc/86/23/29/193862329.db2.gz VEGCMRRTCKDGEJ-QVKFZJNVSA-N 0 0 434.452 3.956 50 5 IHBARN COc1ccc(OC)c(/C=C\C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000096544637 132225755 /nfs/dbraw/zinc/22/57/55/132225755.db2.gz YGCBCKBVBBDUAI-BAQGIRSFSA-N 0 0 431.876 3.627 50 5 IHBARN CCn1cnc2c1nc(N1CCN(c3ccccc3)CC1)nc2Nc1cccc([N+](=O)[O-])c1 ZINC000028629279 132226015 /nfs/dbraw/zinc/22/60/15/132226015.db2.gz GULQBEMBUJVIHY-UHFFFAOYSA-N 0 0 444.499 3.825 50 5 IHBARN O=C1OCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1cccc(Br)c1 ZINC000001427981 132245265 /nfs/dbraw/zinc/24/52/65/132245265.db2.gz NOFLWURGKFQSBN-OAHLLOKOSA-N 0 0 429.226 3.689 50 5 IHBARN Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cccc1[N+](=O)[O-] ZINC000004109567 132269755 /nfs/dbraw/zinc/26/97/55/132269755.db2.gz LJKHDMSTAQGNFJ-UHFFFAOYSA-N 0 0 434.452 3.711 50 5 IHBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000004125338 132270522 /nfs/dbraw/zinc/27/05/22/132270522.db2.gz SSNGGKYMDJKECW-UHFFFAOYSA-N 0 0 446.891 3.568 50 5 IHBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000008899585 132297347 /nfs/dbraw/zinc/29/73/47/132297347.db2.gz IYXLIFZRPVHJNO-UHFFFAOYSA-N 0 0 433.420 3.635 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1Cl ZINC000008927630 132298247 /nfs/dbraw/zinc/29/82/47/132298247.db2.gz AXQNUMMWPRGSLS-UHFFFAOYSA-N 0 0 430.892 3.794 50 5 IHBARN CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1 ZINC000009422272 132316553 /nfs/dbraw/zinc/31/65/53/132316553.db2.gz XBTQCMKPINVVRF-UHFFFAOYSA-N 0 0 434.880 3.788 50 5 IHBARN C[C@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccccc1 ZINC000009553754 132321316 /nfs/dbraw/zinc/32/13/16/132321316.db2.gz KDSLHSIESFHIOO-ZDUSSCGKSA-N 0 0 429.420 3.513 50 5 IHBARN C[C@@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009720336 132327496 /nfs/dbraw/zinc/32/74/96/132327496.db2.gz MSYMWCQUYGGGSU-GFCCVEGCSA-N 0 0 430.313 3.801 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000012379296 519366894 /nfs/dbraw/zinc/36/68/94/519366894.db2.gz LYKXTEHLYCUBDG-ZQFKLAOWSA-N 0 0 438.439 3.735 50 5 IHBARN CC(C)C(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946573 519449592 /nfs/dbraw/zinc/44/95/92/519449592.db2.gz OJKRHDAZOZRQBJ-HXUWFJFHSA-N 0 0 426.448 3.526 50 5 IHBARN CC(C)OC(=O)C1=C(N)Oc2c3ccccc3sc(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012856451 519742678 /nfs/dbraw/zinc/74/26/78/519742678.db2.gz CESLEPKUQUSFRL-INIZCTEOSA-N 0 0 438.461 3.816 50 5 IHBARN CC(C)OC(=O)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1[N+](=O)[O-] ZINC000022188847 519748530 /nfs/dbraw/zinc/74/85/30/519748530.db2.gz SPSFNVSQZUAFNG-INIZCTEOSA-N 0 0 448.859 3.832 50 5 IHBARN CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000012806603 519798509 /nfs/dbraw/zinc/79/85/09/519798509.db2.gz LSIUBKTUHYJADC-GOSISDBHSA-N 0 0 446.301 3.701 50 5 IHBARN CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000021421672 519877529 /nfs/dbraw/zinc/87/75/29/519877529.db2.gz CJASEDMDACRYBK-CYBMUJFWSA-N 0 0 442.424 3.533 50 5 IHBARN CCOC(=O)[C@@H]([C@@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020678168 521088500 /nfs/dbraw/zinc/08/85/00/521088500.db2.gz OFYSMCQJJSYCAV-OXJNMPFZSA-N 0 0 434.514 3.764 50 5 IHBARN CCCn1c(Cn2ccnc2C)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020893255 521630712 /nfs/dbraw/zinc/63/07/12/521630712.db2.gz HNCJKESPMOFQLR-UHFFFAOYSA-N 0 0 448.483 3.925 50 5 IHBARN COc1cc(C)c(CN2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1OC ZINC000021841873 522191992 /nfs/dbraw/zinc/19/19/92/522191992.db2.gz PWTANYGBWUHLQA-UHFFFAOYSA-N 0 0 433.892 3.532 50 5 IHBARN COc1ccc(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)C3)nn2)cc1 ZINC000023142717 523135544 /nfs/dbraw/zinc/13/55/44/523135544.db2.gz WRQKRBLVGAAJNI-QGZVFWFLSA-N 0 0 433.468 3.916 50 5 IHBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000019638004 523230111 /nfs/dbraw/zinc/23/01/11/523230111.db2.gz UUVQMJVICONZTR-UHFFFAOYSA-N 0 0 443.485 3.621 50 5 IHBARN CN(C(=O)COC(=O)c1ccccc1[N+](=O)[O-])[C@@]1(c2ccccc2Cl)CCCCC1=O ZINC000021577799 523832157 /nfs/dbraw/zinc/83/21/57/523832157.db2.gz WRPRYPZNZYJVQF-JOCHJYFZSA-N 0 0 444.871 3.902 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020567658 524026562 /nfs/dbraw/zinc/02/65/62/524026562.db2.gz LNNFASIGHIHUBR-MEKIYTOJSA-N 0 0 446.438 3.505 50 5 IHBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1ccnc1)C3=O ZINC000021151045 524097962 /nfs/dbraw/zinc/09/79/62/524097962.db2.gz DMKNJIZSKSKZHP-NRFANRHFSA-N 0 0 444.447 3.842 50 5 IHBARN Cc1cccc(OCc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)c1C ZINC000020442475 524766049 /nfs/dbraw/zinc/76/60/49/524766049.db2.gz FWOVYPRYYMQNQP-UHFFFAOYSA-N 0 0 448.439 3.676 50 5 IHBARN Cc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1 ZINC000020320978 525015360 /nfs/dbraw/zinc/01/53/60/525015360.db2.gz GRGJQQNVYJAQSF-UHFFFAOYSA-N 0 0 428.470 3.522 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C[S@@](=O)Cc1nc(-c2ccc(C)cc2)oc1C ZINC000020737585 525467282 /nfs/dbraw/zinc/46/72/82/525467282.db2.gz BOIALWLCVQDXSN-WJOKGBTCSA-N 0 0 443.481 3.763 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012797640 525567299 /nfs/dbraw/zinc/56/72/99/525567299.db2.gz DPFVPYDZOOTLIF-UHFFFAOYSA-N 0 0 431.514 3.649 50 5 IHBARN CSc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1[N+](=O)[O-] ZINC000012745914 525955277 /nfs/dbraw/zinc/95/52/77/525955277.db2.gz XOYJGGPDCXEZKG-UHFFFAOYSA-N 0 0 442.493 3.823 50 5 IHBARN C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012757227 526013279 /nfs/dbraw/zinc/01/32/79/526013279.db2.gz CPGFQAIFRFQKPW-LLVKDONJSA-N 0 0 441.448 3.533 50 5 IHBARN Cc1cc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)ccc1[N+](=O)[O-] ZINC000012934161 526231191 /nfs/dbraw/zinc/23/11/91/526231191.db2.gz AMDCXFYEFUOOBB-UHFFFAOYSA-N 0 0 440.525 3.882 50 5 IHBARN Cc1noc(C)c1CN(C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1 ZINC000022135153 526500113 /nfs/dbraw/zinc/50/01/13/526500113.db2.gz PNTDMMPACPAUSV-UHFFFAOYSA-N 0 0 440.481 3.624 50 5 IHBARN O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000012747549 526596517 /nfs/dbraw/zinc/59/65/17/526596517.db2.gz JNPHKBBCNAVWCN-UHFFFAOYSA-N 0 0 449.504 3.870 50 5 IHBARN O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000001077405 526636577 /nfs/dbraw/zinc/63/65/77/526636577.db2.gz UQGYDCOHFHABGP-UHFFFAOYSA-N 0 0 447.369 3.682 50 5 IHBARN O=C(CCn1cnc([N+](=O)[O-])c1)NCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000012525491 526682463 /nfs/dbraw/zinc/68/24/63/526682463.db2.gz QTRADLRZJPPKIJ-UHFFFAOYSA-N 0 0 438.484 3.736 50 5 IHBARN O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012860955 527306158 /nfs/dbraw/zinc/30/61/58/527306158.db2.gz IGCPJSYQHCVLDB-UHFFFAOYSA-N 0 0 445.435 3.887 50 5 IHBARN O=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000012523069 527336292 /nfs/dbraw/zinc/33/62/92/527336292.db2.gz SYRYELKHEOZMBJ-UHFFFAOYSA-N 0 0 434.276 3.552 50 5 IHBARN Cn1ccnc1C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 ZINC000024596743 527425103 /nfs/dbraw/zinc/42/51/03/527425103.db2.gz RMBHRODHPZHGKE-UHFFFAOYSA-N 0 0 433.468 3.802 50 5 IHBARN CCNc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] ZINC000009971932 535522659 /nfs/dbraw/zinc/52/26/59/535522659.db2.gz PFIMKSIWLSHXQM-UHFFFAOYSA-N 0 0 433.306 3.752 50 5 IHBARN CCOc1ccc2c(c1)c(=O)c1cccnc1n2CC(=O)Nc1ccc(OC)cc1OC ZINC000009225075 556258925 /nfs/dbraw/zinc/25/89/25/556258925.db2.gz LAQSQJJZAWRIBA-UHFFFAOYSA-N 0 0 433.464 3.604 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C=C[C@H](c2ccccc2[N+](=O)[O-])[C@@H]1C(=O)OC ZINC000004551875 556456918 /nfs/dbraw/zinc/45/69/18/556456918.db2.gz CKXDGJUGYNDOKK-OBMJPTGESA-N 0 0 440.408 3.519 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000100722379 556657429 /nfs/dbraw/zinc/65/74/29/556657429.db2.gz XFLYLUWAQGFVEE-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000100748803 556660287 /nfs/dbraw/zinc/66/02/87/556660287.db2.gz JWIDQHGRLKTFPU-FQEVSTJZSA-N 0 0 441.509 3.877 50 5 IHBARN COc1ccc([C@H]2[C@@H]3CC(C)(C)OCC3=NN2C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000013509942 556666789 /nfs/dbraw/zinc/66/67/89/556666789.db2.gz UFFFDFKPRJCDEL-UTKZUKDTSA-N 0 0 439.468 3.980 50 5 IHBARN CN1C(=O)N(CC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)C(=O)C12CCCCC2 ZINC000024231641 556695454 /nfs/dbraw/zinc/69/54/54/556695454.db2.gz IXTVLWLHRZZPPX-UHFFFAOYSA-N 0 0 448.475 3.586 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000013546499 556695849 /nfs/dbraw/zinc/69/58/49/556695849.db2.gz XUGPEGSRLDOGCN-LICLKQGHSA-N 0 0 427.438 3.587 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000013732837 556720147 /nfs/dbraw/zinc/72/01/47/556720147.db2.gz GLXOCJNYTLJXSA-NRFANRHFSA-N 0 0 429.436 3.556 50 5 IHBARN COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013786646 556731487 /nfs/dbraw/zinc/73/14/87/556731487.db2.gz WJWDXWPFSSJJII-TUACAJSNSA-N 0 0 439.512 3.910 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000136255781 556762422 /nfs/dbraw/zinc/76/24/22/556762422.db2.gz ILTXKNHWZXTCFB-FDFHNCONSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1ccc(S(=O)(=O)N[C@@H](c2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000062582506 556838420 /nfs/dbraw/zinc/83/84/20/556838420.db2.gz FKFURDGMBFMCTL-OAQYLSRUSA-N 0 0 436.493 3.858 50 5 IHBARN Cc1cc2nc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c(C)c1 ZINC000022998612 556841085 /nfs/dbraw/zinc/84/10/85/556841085.db2.gz DLEUWWPUEHTQDA-UHFFFAOYSA-N 0 0 446.554 3.862 50 5 IHBARN CC(C)C(=O)Oc1cn(CCN2CCOCC2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000020403672 557013438 /nfs/dbraw/zinc/01/34/38/557013438.db2.gz PNKHKWFFRKVNIT-UHFFFAOYSA-N 0 0 449.555 3.854 50 5 IHBARN Cc1noc(C)c1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000023227601 557114920 /nfs/dbraw/zinc/11/49/20/557114920.db2.gz AFYFGJMVWAEFIH-UHFFFAOYSA-N 0 0 429.454 3.604 50 5 IHBARN Cc1cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1F ZINC000016282347 557148029 /nfs/dbraw/zinc/14/80/29/557148029.db2.gz KJTBDCNWWJGHTC-UHFFFAOYSA-N 0 0 447.410 3.572 50 5 IHBARN Cc1ccc(NC(=O)c2ccc(NCCCN3C(=O)CCC3=O)c([N+](=O)[O-])c2)cc1Cl ZINC000016400000 557150408 /nfs/dbraw/zinc/15/04/08/557150408.db2.gz MEHWIJCFKGRBON-UHFFFAOYSA-N 0 0 444.875 3.760 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000100831202 557190558 /nfs/dbraw/zinc/19/05/58/557190558.db2.gz NAITYWUJYVPUTD-IRLDBZIGSA-N 0 0 426.432 3.686 50 5 IHBARN CNC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1 ZINC000044088227 557210403 /nfs/dbraw/zinc/21/04/03/557210403.db2.gz UKCANGUKFQTYSD-UHFFFAOYSA-N 0 0 434.424 3.887 50 5 IHBARN COC(=O)c1ccc(OCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)c([N+](=O)[O-])c1 ZINC000024938067 557238981 /nfs/dbraw/zinc/23/89/81/557238981.db2.gz OAIXQCBTTLOGSU-UHFFFAOYSA-N 0 0 438.440 3.510 50 5 IHBARN Cc1ccccc1NC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccccc2)c1=N ZINC000100707521 557270662 /nfs/dbraw/zinc/27/06/62/557270662.db2.gz PCGVPTOJEIGIDQ-UHFFFAOYSA-N 0 0 449.514 3.932 50 5 IHBARN CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000071767553 557292911 /nfs/dbraw/zinc/29/29/11/557292911.db2.gz CYGMSLOMUHAKJM-IBGZPJMESA-N 0 0 430.457 3.748 50 5 IHBARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102709331 557367584 /nfs/dbraw/zinc/36/75/84/557367584.db2.gz SJZVHCSHLUOAHU-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000024454395 557393998 /nfs/dbraw/zinc/39/39/98/557393998.db2.gz IQVYZLVKWNGLMT-UHFFFAOYSA-N 0 0 433.468 3.527 50 5 IHBARN CCC1=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N2C(CC(=O)N(C)CC)=CSC2=N1 ZINC000103185065 557425879 /nfs/dbraw/zinc/42/58/79/557425879.db2.gz XWEHTOPNPDOYHF-IBGZPJMESA-N 0 0 444.513 3.601 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(F)c4)c(O)c23)cc1 ZINC000103622463 557439531 /nfs/dbraw/zinc/43/95/31/557439531.db2.gz ITTYFZLFRMYERU-TZIWHRDSSA-N 0 0 430.395 3.516 50 5 IHBARN O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000000864520 557831872 /nfs/dbraw/zinc/83/18/72/557831872.db2.gz DGWVBMHMDWKKSD-OAHLLOKOSA-N 0 0 429.317 3.794 50 5 IHBARN Cc1ccc(C(=O)N(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c2cccc(F)c2)cc1 ZINC000000864612 557838744 /nfs/dbraw/zinc/83/87/44/557838744.db2.gz PPTXURCBINJSTR-UHFFFAOYSA-N 0 0 433.395 3.943 50 5 IHBARN O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001071909 562920248 /nfs/dbraw/zinc/92/02/48/562920248.db2.gz RWQMJMAIHRZXHQ-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN O=C(COc1cccnc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009510029 562972629 /nfs/dbraw/zinc/97/26/29/562972629.db2.gz RXWSBEZXYDCIMM-INIZCTEOSA-N 0 0 426.816 3.993 50 5 IHBARN CC(C)OC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000000976264 568647277 /nfs/dbraw/zinc/64/72/77/568647277.db2.gz UCVDYFIKHICUNI-UHFFFAOYSA-N 0 0 428.470 3.798 50 5 IHBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000000999448 568648265 /nfs/dbraw/zinc/64/82/65/568648265.db2.gz TYOBQUNTWCVIKQ-UHFFFAOYSA-N 0 0 443.678 3.943 50 5 IHBARN COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F ZINC000001031372 568653807 /nfs/dbraw/zinc/65/38/07/568653807.db2.gz OGYGJCVDUZWKJS-UHFFFAOYSA-N 0 0 433.726 3.645 50 5 IHBARN COc1ccc(Cn2c3ccccc3nc2S(=O)(=O)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000001078524 568654931 /nfs/dbraw/zinc/65/49/31/568654931.db2.gz NHDBCPUTIJYPOS-UHFFFAOYSA-N 0 0 437.477 3.975 50 5 IHBARN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)c(C)c1 ZINC000001118173 568659651 /nfs/dbraw/zinc/65/96/51/568659651.db2.gz IACBBCKVVZTNCG-UHFFFAOYSA-N 0 0 445.541 3.868 50 5 IHBARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1 ZINC000001156844 568662659 /nfs/dbraw/zinc/66/26/59/568662659.db2.gz YIWOMUFCFYNYMC-GOSISDBHSA-N 0 0 446.847 3.532 50 5 IHBARN CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000001157401 568662669 /nfs/dbraw/zinc/66/26/69/568662669.db2.gz KPSLDZRRZSMYNL-VUUXHMSQSA-N 0 0 438.439 3.674 50 5 IHBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)c1ccc(F)cc1 ZINC000001154221 568662675 /nfs/dbraw/zinc/66/26/75/568662675.db2.gz SMAZMDVEBHFRCL-UHFFFAOYSA-N 0 0 448.362 3.574 50 5 IHBARN CCOc1cc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCC ZINC000001173056 568732389 /nfs/dbraw/zinc/73/23/89/568732389.db2.gz KGZOELYTXWNQBP-UHFFFAOYSA-N 0 0 433.486 3.918 50 5 IHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N(C)Cc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)C1 ZINC000025581134 568736328 /nfs/dbraw/zinc/73/63/28/568736328.db2.gz KORJWALPZLQGOG-HNNXBMFYSA-N 0 0 448.501 3.560 50 5 IHBARN Cc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001876938 568741961 /nfs/dbraw/zinc/74/19/61/568741961.db2.gz GDXGDMGOEMTSDD-QGZVFWFLSA-N 0 0 434.433 3.919 50 5 IHBARN CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000015390017 568761563 /nfs/dbraw/zinc/76/15/63/568761563.db2.gz APQFRAKCNARDFW-UHFFFAOYSA-N 0 0 445.541 3.932 50 5 IHBARN COc1cc(OC)nc(CSc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000001501446 568831873 /nfs/dbraw/zinc/83/18/73/568831873.db2.gz TZMWCALUTLKZBR-UHFFFAOYSA-N 0 0 426.454 3.947 50 5 IHBARN COCCNc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-] ZINC000016101864 568870461 /nfs/dbraw/zinc/87/04/61/568870461.db2.gz USNUVKGJUBOWPP-UHFFFAOYSA-N 0 0 437.500 3.728 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)ccc1Cl ZINC000016120785 568871086 /nfs/dbraw/zinc/87/10/86/568871086.db2.gz AXLMCCZBPCSWFS-UHFFFAOYSA-N 0 0 449.666 3.583 50 5 IHBARN O=C(Nc1ccc(N2CCOCC2)c(C(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000016320107 568876839 /nfs/dbraw/zinc/87/68/39/568876839.db2.gz WRLPAJSVEZEVFJ-UHFFFAOYSA-N 0 0 431.448 3.915 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001890893 568917635 /nfs/dbraw/zinc/91/76/35/568917635.db2.gz QSOCGTBYEFYVQW-ZJSXRUAMSA-N 0 0 446.507 3.951 50 5 IHBARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169677667 568989684 /nfs/dbraw/zinc/98/96/84/568989684.db2.gz VKHFUFCNHQQLQA-UNMCSNQZSA-N 0 0 442.947 3.888 50 5 IHBARN O=C(Nc1ccccc1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311372 568997160 /nfs/dbraw/zinc/99/71/60/568997160.db2.gz BXUYXMYLQAAYEB-QFIPXVFZSA-N 0 0 436.512 3.550 50 5 IHBARN Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)no1 ZINC000036389775 569096518 /nfs/dbraw/zinc/09/65/18/569096518.db2.gz IGGWGHPOKXPLCJ-VNHYZAJKSA-N 0 0 430.461 3.558 50 5 IHBARN COC(=O)C[C@](C)(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000170608919 569144916 /nfs/dbraw/zinc/14/49/16/569144916.db2.gz AZMDFJZSQVVNSJ-QFIPXVFZSA-N 0 0 429.448 3.542 50 5 IHBARN COC(=O)C[C@@](C)(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000170608917 569144931 /nfs/dbraw/zinc/14/49/31/569144931.db2.gz AZMDFJZSQVVNSJ-JOCHJYFZSA-N 0 0 429.448 3.542 50 5 IHBARN Cc1cc([N+](=O)[O-])cc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)c1F ZINC000170616554 569146684 /nfs/dbraw/zinc/14/66/84/569146684.db2.gz DXMGEIPVSPIJKD-MRXNPFEDSA-N 0 0 441.371 3.763 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2ccc(OC(C)C)cc2)CC1 ZINC000013322867 569155069 /nfs/dbraw/zinc/15/50/69/569155069.db2.gz DREOEGCRGRJPQD-UHFFFAOYSA-N 0 0 428.489 3.740 50 5 IHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(Sc3n[nH]c(C(C)(C)C)n3)c([N+](=O)[O-])c2)C1 ZINC000014069255 569157693 /nfs/dbraw/zinc/15/76/93/569157693.db2.gz FZVMQJHOCUISJC-GFCCVEGCSA-N 0 0 439.563 3.582 50 5 IHBARN Cc1cc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2ccccc12 ZINC000089600793 569159726 /nfs/dbraw/zinc/15/97/26/569159726.db2.gz NLUHOQACHHGECS-UHFFFAOYSA-N 0 0 445.522 3.624 50 5 IHBARN C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356179 569166587 /nfs/dbraw/zinc/16/65/87/569166587.db2.gz SMRQCAKLZLRNOZ-HNNXBMFYSA-N 0 0 437.431 3.667 50 5 IHBARN CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=N)sc2c1CCC2 ZINC000017095361 569172959 /nfs/dbraw/zinc/17/29/59/569172959.db2.gz MKRRYPQOMARVRM-UHFFFAOYSA-N 0 0 427.438 3.800 50 5 IHBARN COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000017244635 569176139 /nfs/dbraw/zinc/17/61/39/569176139.db2.gz VOEFIFMWXAJBRR-GASCZTMLSA-N 0 0 447.513 3.522 50 5 IHBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000002215985 569203550 /nfs/dbraw/zinc/20/35/50/569203550.db2.gz PODZDTLMYFWFSJ-UHFFFAOYSA-N 0 0 438.443 3.872 50 5 IHBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1CCOC ZINC000002268906 569216450 /nfs/dbraw/zinc/21/64/50/569216450.db2.gz QRFQZXMEXMMWGM-UHFFFAOYSA-N 0 0 443.507 3.560 50 5 IHBARN CCOc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002309840 569271405 /nfs/dbraw/zinc/27/14/05/569271405.db2.gz XNHMBUAQJCLCJZ-UHFFFAOYSA-N 0 0 433.467 3.535 50 5 IHBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1CCCOC ZINC000002312930 569273084 /nfs/dbraw/zinc/27/30/84/569273084.db2.gz HKTHHZSDDOECAN-UHFFFAOYSA-N 0 0 427.508 3.942 50 5 IHBARN CCOc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OCC)c1OCC ZINC000009113754 569293789 /nfs/dbraw/zinc/29/37/89/569293789.db2.gz GLHSBCGHCSJOPM-UHFFFAOYSA-N 0 0 433.486 3.918 50 5 IHBARN CCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)NC1=S ZINC000009295991 569295081 /nfs/dbraw/zinc/29/50/81/569295081.db2.gz JCRQWKQPHARODW-SXGWCWSVSA-N 0 0 447.900 3.913 50 5 IHBARN O=c1/c(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000009311747 569295237 /nfs/dbraw/zinc/29/52/37/569295237.db2.gz DGEYHVWAPMPMKF-BKUYFWCQSA-N 0 0 429.457 3.944 50 5 IHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 ZINC000009355120 569295728 /nfs/dbraw/zinc/29/57/28/569295728.db2.gz FNBQJMFDCYUIQE-UHFFFAOYSA-N 0 0 430.892 3.949 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 ZINC000009933442 569298553 /nfs/dbraw/zinc/29/85/53/569298553.db2.gz UKGMMAKTHWUPPX-JOCHJYFZSA-N 0 0 435.524 3.928 50 5 IHBARN Cc1c(C(=O)Nc2c(N)nc(SCc3cccc(Cl)c3)[nH]c2=O)cccc1[N+](=O)[O-] ZINC000010243456 569299438 /nfs/dbraw/zinc/29/94/38/569299438.db2.gz YWCXEPYQEMLKQR-UHFFFAOYSA-N 0 0 445.888 3.767 50 5 IHBARN COc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)sc2C)cc1 ZINC000013112256 569310156 /nfs/dbraw/zinc/31/01/56/569310156.db2.gz ZXJFWWQXGSSFSJ-UHFFFAOYSA-N 0 0 440.481 3.794 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000013137165 569311374 /nfs/dbraw/zinc/31/13/74/569311374.db2.gz BGDBXJLSKAYSBH-UHFFFAOYSA-N 0 0 443.481 3.895 50 5 IHBARN COC(=O)[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)C(C)(C)C ZINC000078815362 569319316 /nfs/dbraw/zinc/31/93/16/569319316.db2.gz YQAJZBKCWMQOSZ-INIZCTEOSA-N 0 0 445.438 3.534 50 5 IHBARN CCOc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC ZINC000019472737 569320100 /nfs/dbraw/zinc/32/01/00/569320100.db2.gz DMPUQKKWJDXHHA-UHFFFAOYSA-N 0 0 442.346 3.816 50 5 IHBARN CN(c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@@H](CCO)c1ccccc1 ZINC000078968165 569320767 /nfs/dbraw/zinc/32/07/67/569320767.db2.gz LJWLOZTWGBJWLR-FQEVSTJZSA-N 0 0 447.557 3.719 50 5 IHBARN Nc1nc(Nc2cccc(Cl)c2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000095346117 569361473 /nfs/dbraw/zinc/36/14/73/569361473.db2.gz INLKNWRPBGUODR-UHFFFAOYSA-N 0 0 439.907 3.686 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000095929351 569375294 /nfs/dbraw/zinc/37/52/94/569375294.db2.gz CWCCWSRZCKOIAS-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN O=[N+]([O-])c1ccc(Br)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000096111287 569382559 /nfs/dbraw/zinc/38/25/59/569382559.db2.gz MKCRDLCKAJMKBF-UHFFFAOYSA-N 0 0 436.081 3.921 50 5 IHBARN O=C(CN1CCC[C@@H]1c1nnc(-c2ccccc2)[nH]1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000097021891 569402987 /nfs/dbraw/zinc/40/29/87/569402987.db2.gz QXDZDCALUJFIIQ-QGZVFWFLSA-N 0 0 426.864 3.809 50 5 IHBARN Cc1ccc(CONC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)cc1 ZINC000002796765 569421627 /nfs/dbraw/zinc/42/16/27/569421627.db2.gz AJYOXTDEETWSEP-UHFFFAOYSA-N 0 0 445.273 3.772 50 5 IHBARN COC(=O)c1cc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc([N+](=O)[O-])c1 ZINC000002814790 569422937 /nfs/dbraw/zinc/42/29/37/569422937.db2.gz LZVNOZUJBDYJAI-UHFFFAOYSA-N 0 0 432.845 3.729 50 5 IHBARN CCOc1ccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1[N+](=O)[O-] ZINC000002865866 569423576 /nfs/dbraw/zinc/42/35/76/569423576.db2.gz FPXPSFBWIBYODY-UHFFFAOYSA-N 0 0 438.469 3.974 50 5 IHBARN COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002875250 569423827 /nfs/dbraw/zinc/42/38/27/569423827.db2.gz ZUEWDIQNMYLQJC-UHFFFAOYSA-N 0 0 425.422 3.768 50 5 IHBARN CCc1ccc(NC(=O)CN2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000057061323 569429401 /nfs/dbraw/zinc/42/94/01/569429401.db2.gz JUSHSLDQZTXENN-UHFFFAOYSA-N 0 0 425.514 3.528 50 5 IHBARN C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057652995 569440685 /nfs/dbraw/zinc/44/06/85/569440685.db2.gz XMCNUHFIQVMNJU-HNNXBMFYSA-N 0 0 439.903 3.946 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-] ZINC000003251978 569442973 /nfs/dbraw/zinc/44/29/73/569442973.db2.gz MGKBOCMKEUGAFK-UHFFFAOYSA-N 0 0 438.874 3.629 50 5 IHBARN CCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000058158755 569448858 /nfs/dbraw/zinc/44/88/58/569448858.db2.gz NCTGKQIBRLODDS-HNNXBMFYSA-N 0 0 432.908 3.796 50 5 IHBARN O=C(Nc1ncn(Cc2ccc(Br)cc2)n1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000058218028 569450592 /nfs/dbraw/zinc/45/05/92/569450592.db2.gz GTFUQOHHKTWDEY-UHFFFAOYSA-N 0 0 436.653 3.903 50 5 IHBARN Cc1nc(C2(NC(=O)c3cc([N+](=O)[O-])c(F)cc3Br)CCCCC2)no1 ZINC000058263861 569451958 /nfs/dbraw/zinc/45/19/58/569451958.db2.gz BBHRVUBEJHWVOK-UHFFFAOYSA-N 0 0 427.230 3.777 50 5 IHBARN O=C(NCCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004257306 569461435 /nfs/dbraw/zinc/46/14/35/569461435.db2.gz WVTCRQHYQGNGDZ-UHFFFAOYSA-N 0 0 428.445 3.613 50 5 IHBARN O=C1C[C@H](NNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000008763701 569474218 /nfs/dbraw/zinc/47/42/18/569474218.db2.gz NMQOMYJYGUEZAJ-AWEZNQCLSA-N 0 0 428.754 3.516 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)N[C@H](C)c2ccccn2)cc1 ZINC000008778335 569475465 /nfs/dbraw/zinc/47/54/65/569475465.db2.gz PWPKSYLGQWGDKK-OAHLLOKOSA-N 0 0 441.465 3.557 50 5 IHBARN COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O ZINC000009065207 569499697 /nfs/dbraw/zinc/49/96/97/569499697.db2.gz QMQGWHHVDDPKIG-CHHVJCJISA-N 0 0 430.800 3.835 50 5 IHBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000009117673 569503229 /nfs/dbraw/zinc/50/32/29/569503229.db2.gz PUFTWHYBFNHWFO-OAHLLOKOSA-N 0 0 447.513 3.917 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000009127383 569505158 /nfs/dbraw/zinc/50/51/58/569505158.db2.gz HFISWYVNYXTWCM-UHFFFAOYSA-N 0 0 429.414 3.751 50 5 IHBARN COc1ccc(OC)c(Nc2nc(NCc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])c1 ZINC000009209834 569511575 /nfs/dbraw/zinc/51/15/75/569511575.db2.gz ZENPLTJKAHXUHA-UHFFFAOYSA-N 0 0 430.852 3.993 50 5 IHBARN O=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009390078 569528652 /nfs/dbraw/zinc/52/86/52/569528652.db2.gz IRXWVYDHWDOUSR-UHFFFAOYSA-N 0 0 434.275 3.873 50 5 IHBARN C[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)c2C(N)=O)C1 ZINC000009414904 569532044 /nfs/dbraw/zinc/53/20/44/569532044.db2.gz DXEPUCYNJUVKEH-LBPRGKRZSA-N 0 0 428.514 3.733 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1 ZINC000009425389 569533212 /nfs/dbraw/zinc/53/32/12/569533212.db2.gz AJZPRQVGXIECEP-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN COC[C@@H](C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000009506978 569541910 /nfs/dbraw/zinc/54/19/10/569541910.db2.gz BFMTYRDQNWAKNQ-LLVKDONJSA-N 0 0 448.328 3.827 50 5 IHBARN CNc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000009539495 569545684 /nfs/dbraw/zinc/54/56/84/569545684.db2.gz AMQFUBBUGCNWKP-UHFFFAOYSA-N 0 0 444.491 3.653 50 5 IHBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cc(C)on1 ZINC000009546197 569546280 /nfs/dbraw/zinc/54/62/80/569546280.db2.gz MUZPBAJTXYXMTG-UHFFFAOYSA-N 0 0 439.453 3.970 50 5 IHBARN CCNc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc1[N+](=O)[O-] ZINC000009562466 569547256 /nfs/dbraw/zinc/54/72/56/569547256.db2.gz QMOALAKKAATVJG-QGZVFWFLSA-N 0 0 429.473 3.664 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000009580728 569548829 /nfs/dbraw/zinc/54/88/29/569548829.db2.gz JJFZTYSOWUZOFU-UHFFFAOYSA-N 0 0 445.453 3.664 50 5 IHBARN Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2N)cc1 ZINC000009612881 569552953 /nfs/dbraw/zinc/55/29/53/569552953.db2.gz PUVALCWXEFVENP-NSHDSACASA-N 0 0 432.893 3.648 50 5 IHBARN Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2N)cc1 ZINC000009612882 569552980 /nfs/dbraw/zinc/55/29/80/569552980.db2.gz PUVALCWXEFVENP-LLVKDONJSA-N 0 0 432.893 3.648 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000009632121 569553937 /nfs/dbraw/zinc/55/39/37/569553937.db2.gz IGCAAMQJAISBME-UHFFFAOYSA-N 0 0 449.554 3.809 50 5 IHBARN Cc1cccc(C)c1NC(=O)CN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000009646261 569556276 /nfs/dbraw/zinc/55/62/76/569556276.db2.gz KNIZHBXRRPQMPM-UHFFFAOYSA-N 0 0 445.419 3.580 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1 ZINC000009708254 569561830 /nfs/dbraw/zinc/56/18/30/569561830.db2.gz RSPWEANNLLPOOZ-IBGZPJMESA-N 0 0 429.523 3.739 50 5 IHBARN CCCCNC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000009819069 569569354 /nfs/dbraw/zinc/56/93/54/569569354.db2.gz GJOSSPIYUXWYKZ-UHFFFAOYSA-N 0 0 433.848 3.574 50 5 IHBARN O=C(COCC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OCc2ccccc2)cc1 ZINC000009833756 569570409 /nfs/dbraw/zinc/57/04/09/569570409.db2.gz GRYATVZRAVECTP-UHFFFAOYSA-N 0 0 435.436 3.768 50 5 IHBARN NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009970853 569576191 /nfs/dbraw/zinc/57/61/91/569576191.db2.gz RVJGIPAUBZJYLX-OAQYLSRUSA-N 0 0 440.456 3.737 50 5 IHBARN NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009970852 569576227 /nfs/dbraw/zinc/57/62/27/569576227.db2.gz RVJGIPAUBZJYLX-NRFANRHFSA-N 0 0 440.456 3.737 50 5 IHBARN CCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000010062669 569577567 /nfs/dbraw/zinc/57/75/67/569577567.db2.gz IYWKDTLMORVLBX-UHFFFAOYSA-N 0 0 435.415 3.848 50 5 IHBARN CCOC(=O)C[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000010272025 569580144 /nfs/dbraw/zinc/58/01/44/569580144.db2.gz BZSOTALZNLRZBR-KRWDZBQOSA-N 0 0 444.827 3.779 50 5 IHBARN O=C(OCCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1 ZINC000052521495 193926605 /nfs/dbraw/zinc/92/66/05/193926605.db2.gz KTMCMHFYDKBORI-UHFFFAOYSA-N 0 0 429.420 3.654 50 5 IHBARN O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000010186649 132243347 /nfs/dbraw/zinc/24/33/47/132243347.db2.gz OSEFOZXVTFKBEO-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(c2ccccc2F)CC1 ZINC000002957409 132259337 /nfs/dbraw/zinc/25/93/37/132259337.db2.gz DSMLTFWKGUVHJW-UHFFFAOYSA-N 0 0 436.874 3.603 50 5 IHBARN Cc1cccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000003662626 132267332 /nfs/dbraw/zinc/26/73/32/132267332.db2.gz DORLCGWMARUPFU-OAQYLSRUSA-N 0 0 444.447 3.900 50 5 IHBARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 ZINC000008997659 132300423 /nfs/dbraw/zinc/30/04/23/132300423.db2.gz POEXXOIFSBHGJL-UHFFFAOYSA-N 0 0 430.892 3.805 50 5 IHBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1 ZINC000008997682 132300482 /nfs/dbraw/zinc/30/04/82/132300482.db2.gz ZWLRJCRKSYCLSV-UHFFFAOYSA-N 0 0 444.831 3.649 50 5 IHBARN O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCN(c2ccccc2F)CC1 ZINC000009475127 132318935 /nfs/dbraw/zinc/31/89/35/132318935.db2.gz LVXLRGQRHJLOSC-UHFFFAOYSA-N 0 0 436.874 3.603 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000009601758 132323181 /nfs/dbraw/zinc/32/31/81/132323181.db2.gz ZKCIZLJPNFCWJA-UHFFFAOYSA-N 0 0 436.468 3.771 50 5 IHBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000009635901 132324216 /nfs/dbraw/zinc/32/42/16/132324216.db2.gz QDMHQHKKPNEHCE-IBGZPJMESA-N 0 0 444.919 3.802 50 5 IHBARN O=C(c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009720940 132327509 /nfs/dbraw/zinc/32/75/09/132327509.db2.gz ZDXZUXVTTWGRFH-UHFFFAOYSA-N 0 0 442.325 3.623 50 5 IHBARN CCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1N1CCOCC1 ZINC000009907774 132331313 /nfs/dbraw/zinc/33/13/13/132331313.db2.gz RWUHFWAGIWMBTE-UHFFFAOYSA-N 0 0 433.848 3.514 50 5 IHBARN CC(C)(C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766781 518700938 /nfs/dbraw/zinc/70/09/38/518700938.db2.gz XUJVRSSAUVEPQR-FQEVSTJZSA-N 0 0 443.500 3.636 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000012379294 519366921 /nfs/dbraw/zinc/36/69/21/519366921.db2.gz LYKXTEHLYCUBDG-FGEXJBCWSA-N 0 0 438.439 3.735 50 5 IHBARN CC(=O)N1CCN(c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012561529 519593091 /nfs/dbraw/zinc/59/30/91/519593091.db2.gz KEHXBUNHGQNTOB-OAQYLSRUSA-N 0 0 438.528 3.781 50 5 IHBARN CCOC(=O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)CC1 ZINC000012340568 520569585 /nfs/dbraw/zinc/56/95/85/520569585.db2.gz UWTBIYWWVVWXMF-UHFFFAOYSA-N 0 0 428.441 3.811 50 5 IHBARN CCOC(=O)[C@H]([C@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020678181 521273265 /nfs/dbraw/zinc/27/32/65/521273265.db2.gz OFYSMCQJJSYCAV-UZLBHIALSA-N 0 0 434.514 3.764 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1)C[C@H](C(C)(C)C)CC2 ZINC000012364852 521786023 /nfs/dbraw/zinc/78/60/23/521786023.db2.gz IDPBUNLJUYFJQM-VXGBXAGGSA-N 0 0 434.518 3.990 50 5 IHBARN CCc1c(C)sc2nc(Sc3ccc([N+](=O)[O-])cn3)n(C[C@@H]3CCCO3)c(=O)c12 ZINC000012642944 523721326 /nfs/dbraw/zinc/72/13/26/523721326.db2.gz CJBOPRINIOJIFC-ZDUSSCGKSA-N 0 0 432.527 3.962 50 5 IHBARN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000035894475 523989850 /nfs/dbraw/zinc/98/98/50/523989850.db2.gz NOOSMLIVTUOHGP-QXATTWAWSA-N 0 0 426.492 3.516 50 5 IHBARN Cc1ccc(C)c(NC(=O)CN(C)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009669835 524134105 /nfs/dbraw/zinc/13/41/05/524134105.db2.gz ZHEGQGMQBYFXPO-UHFFFAOYSA-N 0 0 445.419 3.580 50 5 IHBARN COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)nc21 ZINC000012345062 524188232 /nfs/dbraw/zinc/18/82/32/524188232.db2.gz OVCPXGRAKKUFAW-UHFFFAOYSA-N 0 0 438.918 3.890 50 5 IHBARN Cc1n[nH]cc1CCCNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000012559005 525498004 /nfs/dbraw/zinc/49/80/04/525498004.db2.gz DHOIXGBKJHODCD-UHFFFAOYSA-N 0 0 435.550 3.528 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccc1 ZINC000012859641 526505271 /nfs/dbraw/zinc/50/52/71/526505271.db2.gz MICKPDZSSNGENE-UHFFFAOYSA-N 0 0 431.492 3.986 50 5 IHBARN O=C(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015724041 526686577 /nfs/dbraw/zinc/68/65/77/526686577.db2.gz MRHCWQMMSQMIGY-UHFFFAOYSA-N 0 0 434.418 3.575 50 5 IHBARN O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(c2ccc(F)cc2)CC1 ZINC000020646265 526816938 /nfs/dbraw/zinc/81/69/38/526816938.db2.gz GFVWBXGPBPHSTQ-UHFFFAOYSA-N 0 0 436.874 3.603 50 5 IHBARN Cc1nc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-] ZINC000012372249 527004218 /nfs/dbraw/zinc/00/42/18/527004218.db2.gz CMLJKBFMFOYXPV-UHFFFAOYSA-N 0 0 437.412 3.723 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000016837921 527203185 /nfs/dbraw/zinc/20/31/85/527203185.db2.gz FSCHASUVEGLBLJ-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000016448772 527226871 /nfs/dbraw/zinc/22/68/71/527226871.db2.gz LQFYXKMHYVFFSP-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN CC(C)OC(=O)c1c2cccnn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000004543067 556431679 /nfs/dbraw/zinc/43/16/79/556431679.db2.gz ZKZKZILWDJUZRJ-UHFFFAOYSA-N 0 0 439.424 3.604 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1cn2ccccc2n1 ZINC000032891535 556519192 /nfs/dbraw/zinc/51/91/92/556519192.db2.gz MSTAYMSTLXNOIS-UHFFFAOYSA-N 0 0 437.481 3.698 50 5 IHBARN Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)CCn1cc([N+](=O)[O-])cn1)C(F)(F)F ZINC000072310741 556576756 /nfs/dbraw/zinc/57/67/56/556576756.db2.gz OWZLNOYNMRPORI-GOSISDBHSA-N 0 0 437.378 3.831 50 5 IHBARN Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)c([N+](=O)[O-])n1 ZINC000033010856 556658859 /nfs/dbraw/zinc/65/88/59/556658859.db2.gz DTPQOMPUCUZWGV-UHFFFAOYSA-N 0 0 441.513 3.806 50 5 IHBARN CCCOc1ccc([N+](=O)[O-])cc1[C@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000100748800 556660318 /nfs/dbraw/zinc/66/03/18/556660318.db2.gz JWIDQHGRLKTFPU-HXUWFJFHSA-N 0 0 441.509 3.877 50 5 IHBARN CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000011855676 556662072 /nfs/dbraw/zinc/66/20/72/556662072.db2.gz QAOBLLJKQZYZRH-UHFFFAOYSA-N 0 0 440.441 3.561 50 5 IHBARN COC(=O)C1(C(=O)OC)[C@@H](/C=C/c2cccc([N+](=O)[O-])c2)[C@]1(C)C(=O)c1ccc(C)cc1 ZINC000013514133 556667106 /nfs/dbraw/zinc/66/71/06/556667106.db2.gz FQXIZKVQUHAIJM-CWHMAMJXSA-N 0 0 437.448 3.768 50 5 IHBARN O=[N+]([O-])c1cccc(-c2csc(Cc3nnc(N4CCOCC4)n3-c3ccccc3)n2)c1 ZINC000033870642 556686747 /nfs/dbraw/zinc/68/67/47/556686747.db2.gz WGABDTZZAFTXIF-UHFFFAOYSA-N 0 0 448.508 3.726 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(NCc2cccc(NC(=O)C(C)C)c2)c([N+](=O)[O-])c1 ZINC000024211314 556692545 /nfs/dbraw/zinc/69/25/45/556692545.db2.gz HKQSIZCZWSIADQ-UHFFFAOYSA-N 0 0 448.545 3.832 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000013732840 556720199 /nfs/dbraw/zinc/72/01/99/556720199.db2.gz YGXNEKGXSLNWFW-OAQYLSRUSA-N 0 0 429.436 3.556 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1nc2ccccc2n1C)c1ccccc1 ZINC000062581050 556837008 /nfs/dbraw/zinc/83/70/08/556837008.db2.gz PQHJAVKXWYGGGA-OAQYLSRUSA-N 0 0 436.493 3.858 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(CCN1CCOCC1)c1nc2ccccc2s1 ZINC000022998150 556838780 /nfs/dbraw/zinc/83/87/80/556838780.db2.gz QNFPEAVYXBNANY-CMDGGOBGSA-N 0 0 438.509 3.583 50 5 IHBARN CCCCCCn1c2nc3ccccc3nc2c2c1ncn(CCCN1CCOCC1)c2=O ZINC000020080911 556978654 /nfs/dbraw/zinc/97/86/54/556978654.db2.gz PYMVGWGQHORFRT-UHFFFAOYSA-N 0 0 448.571 3.597 50 5 IHBARN CCNC(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1 ZINC000023136067 557016160 /nfs/dbraw/zinc/01/61/60/557016160.db2.gz NKSXACSBHUVEKI-UHFFFAOYSA-N 0 0 440.500 3.598 50 5 IHBARN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000010903126 557090304 /nfs/dbraw/zinc/09/03/04/557090304.db2.gz KKPXVVNVHZMJHJ-UHFFFAOYSA-N 0 0 426.860 3.892 50 5 IHBARN Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000000715312 557144240 /nfs/dbraw/zinc/14/42/40/557144240.db2.gz QAZTYRTVRYRCNT-NRFANRHFSA-N 0 0 429.432 3.749 50 5 IHBARN O=C(NC(c1ccccc1)c1ccccc1)[C@@H](c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000018194974 557247576 /nfs/dbraw/zinc/24/75/76/557247576.db2.gz NOKAKFYARPFZPP-XMMPIXPASA-N 0 0 431.492 3.874 50 5 IHBARN COc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000837148 557279615 /nfs/dbraw/zinc/27/96/15/557279615.db2.gz WJFVYKJKIVLALW-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN COc1cc(CNc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])cc(OC)c1 ZINC000102781036 557387211 /nfs/dbraw/zinc/38/72/11/557387211.db2.gz GSQXKCZNSGWLAP-RTBURBONSA-N 0 0 439.468 3.904 50 5 IHBARN CCOc1cc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=Nc3nnnn32)ccc1OC(F)F ZINC000102799428 557389915 /nfs/dbraw/zinc/38/99/15/557389915.db2.gz JNQOEOBELZOPMW-HNNXBMFYSA-N 0 0 430.371 3.637 50 5 IHBARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)C1 ZINC000034692557 557848650 /nfs/dbraw/zinc/84/86/50/557848650.db2.gz CSNRFFDXVMWPLA-OAHLLOKOSA-N 0 0 446.467 3.632 50 5 IHBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008455525 562949503 /nfs/dbraw/zinc/94/95/03/562949503.db2.gz MBOPZQVWRXHYQC-SFHVURJKSA-N 0 0 434.412 3.711 50 5 IHBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nn1c(=O)c2ccccc2nc1-c1ccccc1F ZINC000008683143 562961841 /nfs/dbraw/zinc/96/18/41/562961841.db2.gz MWQOAGMAPJTOGL-OUKQBFOZSA-N 0 0 430.395 3.894 50 5 aggregator IHBARN COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000009703709 562975623 /nfs/dbraw/zinc/97/56/23/562975623.db2.gz BDYMFWUYTSNJLM-UHFFFAOYSA-N 0 0 442.449 3.648 50 5 IHBARN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1 ZINC000009829251 562977362 /nfs/dbraw/zinc/97/73/62/562977362.db2.gz XPUJVJFPFVTSBO-UHFFFAOYSA-N 0 0 433.829 3.811 50 5 IHBARN O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000025150788 568642263 /nfs/dbraw/zinc/64/22/63/568642263.db2.gz LICPPYKEDYTDJZ-UHFFFAOYSA-N 0 0 431.408 3.556 50 5 IHBARN CCN(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc2ccccc2c1 ZINC000001071867 568654773 /nfs/dbraw/zinc/65/47/73/568654773.db2.gz BAWNJWAURSXNQW-UHFFFAOYSA-N 0 0 427.482 3.706 50 5 IHBARN Cc1cccc2nc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cn21 ZINC000025378348 568655402 /nfs/dbraw/zinc/65/54/02/568655402.db2.gz JIIAPSTVEWMFQF-UHFFFAOYSA-N 0 0 433.390 3.532 50 5 IHBARN CN(CCCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001123979 568660186 /nfs/dbraw/zinc/66/01/86/568660186.db2.gz NVFHLNKLYOLXCY-UHFFFAOYSA-N 0 0 436.877 3.552 50 5 IHBARN COc1ccc(Cl)cc1NC1=NC(=O)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000001131850 568661429 /nfs/dbraw/zinc/66/14/29/568661429.db2.gz PPNBLTFWTSSTID-OAHLLOKOSA-N 0 0 434.861 3.696 50 5 IHBARN COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000001151000 568662281 /nfs/dbraw/zinc/66/22/81/568662281.db2.gz DOXOWIDBMNBFJC-UHFFFAOYSA-N 0 0 439.390 3.593 50 5 IHBARN CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001158245 568662556 /nfs/dbraw/zinc/66/25/56/568662556.db2.gz GXXWDIACJIWQAI-SFHVURJKSA-N 0 0 430.848 3.914 50 5 IHBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 ZINC000001157089 568662671 /nfs/dbraw/zinc/66/26/71/568662671.db2.gz UJDJMLHMUZJUAZ-UHFFFAOYSA-N 0 0 428.422 3.959 50 5 IHBARN CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)c1 ZINC000001158480 568662891 /nfs/dbraw/zinc/66/28/91/568662891.db2.gz OHWJYMZSLBMNKV-VUUXHMSQSA-N 0 0 438.439 3.674 50 5 IHBARN Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-] ZINC000001173405 568732420 /nfs/dbraw/zinc/73/24/20/568732420.db2.gz DJYOYMRAMHLSDL-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-] ZINC000001172197 568732432 /nfs/dbraw/zinc/73/24/32/568732432.db2.gz ODVQDGVRTUNJFX-UHFFFAOYSA-N 0 0 432.465 3.764 50 5 IHBARN Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2cc(-c3ccccc3)nn21 ZINC000034832694 568738407 /nfs/dbraw/zinc/73/84/07/568738407.db2.gz VASAYFVHVKGYCT-UHFFFAOYSA-N 0 0 442.479 3.575 50 5 IHBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Br)c(C)c1 ZINC000001430025 568794391 /nfs/dbraw/zinc/79/43/91/568794391.db2.gz ZAXAWZMDXBJDNT-UHFFFAOYSA-N 0 0 432.072 3.572 50 5 IHBARN O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000015882002 568856329 /nfs/dbraw/zinc/85/63/29/568856329.db2.gz BUXIUKNWQCZEDO-GOSISDBHSA-N 0 0 434.470 3.740 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 ZINC000016214208 568873060 /nfs/dbraw/zinc/87/30/60/568873060.db2.gz RTTIEOLMRFEPQV-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN CCOc1cc(Br)c(COC(=O)c2cc([N+](=O)[O-])cn2C)cc1OCC ZINC000026418160 568877440 /nfs/dbraw/zinc/87/74/40/568877440.db2.gz LZKWRARDBJVVFT-UHFFFAOYSA-N 0 0 427.251 3.850 50 5 IHBARN CN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000026924371 568926061 /nfs/dbraw/zinc/92/60/61/568926061.db2.gz OSRJIZLTAIPJOW-UHFFFAOYSA-N 0 0 434.899 3.558 50 5 IHBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1cccnc1 ZINC000008792142 568927202 /nfs/dbraw/zinc/92/72/02/568927202.db2.gz KBQMLBPKDBGSHO-UHFFFAOYSA-N 0 0 434.455 3.682 50 5 biogenic IHBARN O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000054254258 568927711 /nfs/dbraw/zinc/92/77/11/568927711.db2.gz JVDMGASOIDPNRY-UHFFFAOYSA-N 0 0 444.491 3.587 50 5 IHBARN CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819770 568966732 /nfs/dbraw/zinc/96/67/32/568966732.db2.gz BAHBZOUEGMXZPN-OAQYLSRUSA-N 0 0 449.379 3.929 50 5 IHBARN C[C@H]1CN(c2ccc(NC(=O)Cn3ccc4cc([N+](=O)[O-])ccc43)cc2F)C[C@H](C)O1 ZINC000065490880 569138711 /nfs/dbraw/zinc/13/87/11/569138711.db2.gz UHSHRXTZPHFIJE-GJZGRUSLSA-N 0 0 426.448 3.941 50 5 IHBARN CCS[C@@H]1CC[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1 ZINC000170595093 569141432 /nfs/dbraw/zinc/14/14/32/569141432.db2.gz XWBQMZJJOXQENO-GHMZBOCLSA-N 0 0 434.299 3.946 50 5 IHBARN Cc1ncc([N+](=O)[O-])cc1C(=O)NCC1(c2ccc(Br)cc2)CCOCC1 ZINC000170613936 569146128 /nfs/dbraw/zinc/14/61/28/569146128.db2.gz AKPBFLZJJHNRSE-UHFFFAOYSA-N 0 0 434.290 3.539 50 5 IHBARN Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000009883500 569149948 /nfs/dbraw/zinc/14/99/48/569149948.db2.gz PRTOQTVWIGDLRL-UHFFFAOYSA-N 0 0 437.905 3.596 50 5 IHBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000089637213 569160307 /nfs/dbraw/zinc/16/03/07/569160307.db2.gz UDGBGUOQKXDDOD-UHFFFAOYSA-N 0 0 426.450 3.948 50 5 IHBARN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000089888089 569166692 /nfs/dbraw/zinc/16/66/92/569166692.db2.gz FWDHYFCCAAPKEP-UHFFFAOYSA-N 0 0 447.513 3.809 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017057981 569172127 /nfs/dbraw/zinc/17/21/27/569172127.db2.gz LIUYHHHECMEOLP-GQOCTPOGSA-N 0 0 446.438 3.505 50 5 IHBARN Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002078938 569172718 /nfs/dbraw/zinc/17/27/18/569172718.db2.gz JYGZHOOOEMHBLK-UHFFFAOYSA-N 0 0 448.431 3.851 50 5 IHBARN COc1ccc(-c2cc(C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)[nH]n2)cc1 ZINC000008855413 569291293 /nfs/dbraw/zinc/29/12/93/569291293.db2.gz YBDMANJDTMWORF-UHFFFAOYSA-N 0 0 442.497 3.562 50 5 IHBARN NC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 ZINC000008997240 569292841 /nfs/dbraw/zinc/29/28/41/569292841.db2.gz PLHSHBCEDURTMX-UHFFFAOYSA-N 0 0 428.514 3.877 50 5 IHBARN CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC ZINC000009019709 569292914 /nfs/dbraw/zinc/29/29/14/569292914.db2.gz BJGKOHCSGWDGNZ-DYESRHJHSA-N 0 0 445.855 3.957 50 5 IHBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009242616 569294637 /nfs/dbraw/zinc/29/46/37/569294637.db2.gz PVUTYENHGYEYTA-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN C[C@@H](NC(=O)Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)c1ccccc1 ZINC000009280887 569294966 /nfs/dbraw/zinc/29/49/66/569294966.db2.gz ZJUYODVCEGAIGM-MRXNPFEDSA-N 0 0 428.448 3.849 50 5 IHBARN COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O ZINC000009328941 569295560 /nfs/dbraw/zinc/29/55/60/569295560.db2.gz NMDLFRTVOPFHJC-UHFFFAOYSA-N 0 0 447.827 3.966 50 5 IHBARN CCCCCN(C(=O)NC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000009354648 569295717 /nfs/dbraw/zinc/29/57/17/569295717.db2.gz VTNXRSHTSHNSCX-UHFFFAOYSA-N 0 0 434.474 3.717 50 5 IHBARN COc1ccc(C)cc1Nc1nc(O)c(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 ZINC000009540285 569297196 /nfs/dbraw/zinc/29/71/96/569297196.db2.gz JSVPDYKJMOUNDL-QGZVFWFLSA-N 0 0 428.470 3.659 50 5 IHBARN CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000013141156 569311561 /nfs/dbraw/zinc/31/15/61/569311561.db2.gz RFSFGVWSJXSQKO-INIZCTEOSA-N 0 0 438.253 3.890 50 5 IHBARN O=C(Nc1cnn(COCC(F)(F)F)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000019631249 569324118 /nfs/dbraw/zinc/32/41/18/569324118.db2.gz UMKPKSNSBHFEAJ-UHFFFAOYSA-N 0 0 440.334 3.752 50 5 IHBARN COc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 ZINC000020001755 569332305 /nfs/dbraw/zinc/33/23/05/569332305.db2.gz VYFMAKNUBZBLJR-UHFFFAOYSA-N 0 0 428.466 3.661 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC(OCC(F)F)C1 ZINC000095409159 569365157 /nfs/dbraw/zinc/36/51/57/569365157.db2.gz UVORTVUBLSYHBY-UHFFFAOYSA-N 0 0 447.847 3.519 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2C(=O)CCSC2=N1 ZINC000002502057 569406123 /nfs/dbraw/zinc/40/61/23/569406123.db2.gz QKEQTBMSZNXCMZ-HXUWFJFHSA-N 0 0 437.477 3.988 50 5 IHBARN Cc1c(C(=O)NC2CCC(NC(=O)c3cccc([N+](=O)[O-])c3C)CC2)cccc1[N+](=O)[O-] ZINC000002748721 569420142 /nfs/dbraw/zinc/42/01/42/569420142.db2.gz FBSYTNDHBVMOEH-UHFFFAOYSA-N 0 0 440.456 3.591 50 5 IHBARN O=C(Nc1ccc(Br)cn1)c1cnn2c1nccc2-c1cccc([N+](=O)[O-])c1 ZINC000002798759 569422216 /nfs/dbraw/zinc/42/22/16/569422216.db2.gz QHEYNVKRWVGRER-UHFFFAOYSA-N 0 0 439.229 3.714 50 5 IHBARN CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000002885026 569424043 /nfs/dbraw/zinc/42/40/43/569424043.db2.gz NSOYPUQDMQKYDB-UHFFFAOYSA-N 0 0 436.877 3.732 50 5 IHBARN CCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002905410 569424493 /nfs/dbraw/zinc/42/44/93/569424493.db2.gz DDIMBUJODYFJSU-LBPRGKRZSA-N 0 0 443.740 3.502 50 5 IHBARN O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945731 569428206 /nfs/dbraw/zinc/42/82/06/569428206.db2.gz JPTOEZMJKYFOPY-NRFANRHFSA-N 0 0 438.459 3.620 50 5 IHBARN CCN(CC)C(=O)CSc1ccc(C(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000003019752 569435572 /nfs/dbraw/zinc/43/55/72/569435572.db2.gz JAUBNYJRKRBABW-UHFFFAOYSA-N 0 0 427.526 3.754 50 5 IHBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1cccc(Cl)c1 ZINC000057593736 569440060 /nfs/dbraw/zinc/44/00/60/569440060.db2.gz CNPVYSFLFPJKHS-UHFFFAOYSA-N 0 0 425.876 3.557 50 5 IHBARN O=C(OCCS[C@@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1Cl ZINC000003129122 569440569 /nfs/dbraw/zinc/44/05/69/569440569.db2.gz VSJRULPFCLIBGR-OAHLLOKOSA-N 0 0 427.887 3.667 50 5 IHBARN CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21 ZINC000003177413 569441133 /nfs/dbraw/zinc/44/11/33/569441133.db2.gz CPFYVJYBDVIFLG-UHFFFAOYSA-N 0 0 427.369 3.699 50 5 IHBARN Cc1nn(CC(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccc(C)cc2)c(C)c1[N+](=O)[O-] ZINC000058177736 569449635 /nfs/dbraw/zinc/44/96/35/569449635.db2.gz IXNVUARYZHBUIT-OAQYLSRUSA-N 0 0 447.495 3.703 50 5 IHBARN Cn1c(=O)c2ccccc2nc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003671004 569456077 /nfs/dbraw/zinc/45/60/77/569456077.db2.gz VCFHYLUJOWPCGG-UHFFFAOYSA-N 0 0 426.332 3.920 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000004015867 569458189 /nfs/dbraw/zinc/45/81/89/569458189.db2.gz DHEISUYQFLNNFD-VUUXHMSQSA-N 0 0 438.439 3.735 50 5 IHBARN CCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1c2ccccc2c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008398933 569463172 /nfs/dbraw/zinc/46/31/72/569463172.db2.gz FMOIVYBTUIZPDN-KRWDZBQOSA-N 0 0 425.397 3.948 50 5 IHBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cc2ccccc2oc1=O ZINC000008661853 569469936 /nfs/dbraw/zinc/46/99/36/569469936.db2.gz WEEQJMWGOKKAJA-UHFFFAOYSA-N 0 0 434.433 3.886 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008770780 569475182 /nfs/dbraw/zinc/47/51/82/569475182.db2.gz LMWZHLNXKSVROZ-ZJSXRUAMSA-N 0 0 446.507 3.951 50 5 IHBARN CC(C)OC(=O)COc1cc(OCC(=O)OC(C)C)c2c(c1)oc1ccccc1c2=O ZINC000008789174 569475922 /nfs/dbraw/zinc/47/59/22/569475922.db2.gz MBBSSDDWHLICDB-UHFFFAOYSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN Cc1cc(=O)oc2cc(OC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)ccc12 ZINC000008824286 569477194 /nfs/dbraw/zinc/47/71/94/569477194.db2.gz KXBXGAVFGXAYSW-UHFFFAOYSA-N 0 0 438.421 3.509 50 5 IHBARN O=C(Nc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1)c1ccccc1 ZINC000008836895 569478177 /nfs/dbraw/zinc/47/81/77/569478177.db2.gz SZNZREZUHMCFJS-UHFFFAOYSA-N 0 0 428.408 3.680 50 5 IHBARN CCCCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC000008920456 569486564 /nfs/dbraw/zinc/48/65/64/569486564.db2.gz QOPDTVSZLGSRII-HXUWFJFHSA-N 0 0 447.285 3.965 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000008921183 569486807 /nfs/dbraw/zinc/48/68/07/569486807.db2.gz WEKZFVNJGWCVIS-KQQSKNTNSA-N 0 0 428.470 3.941 50 5 IHBARN COc1ccc([C@H]2[C@H]3CC(C)(C)OCC3=NN2C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000008926003 569487179 /nfs/dbraw/zinc/48/71/79/569487179.db2.gz UFFFDFKPRJCDEL-UWJYYQICSA-N 0 0 439.468 3.980 50 5 IHBARN O=C(CN1CCN(C(=O)c2cc3ccccc3c3cccnc23)CC1)Nc1ccc(F)cc1 ZINC000040105412 569488226 /nfs/dbraw/zinc/48/82/26/569488226.db2.gz XHONWIQUPGAAAM-UHFFFAOYSA-N 0 0 442.494 3.924 50 5 IHBARN Cc1ccc(C(=O)N2CCN(CCOc3cccc(Br)c3)CC2)cc1[N+](=O)[O-] ZINC000040158563 569494550 /nfs/dbraw/zinc/49/45/50/569494550.db2.gz ZNFNBKCMAAXNPS-UHFFFAOYSA-N 0 0 448.317 3.503 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C1=O ZINC000245246450 569501195 /nfs/dbraw/zinc/50/11/95/569501195.db2.gz LYHURZVPPLFWJW-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN CC1=Nc2nnnn2[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000245296727 569502418 /nfs/dbraw/zinc/50/24/18/569502418.db2.gz PETDXQJVMLUHAJ-DDDRJPGCSA-N 0 0 440.504 3.874 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000009119675 569503574 /nfs/dbraw/zinc/50/35/74/569503574.db2.gz ACPZWLJMADZLRE-UHFFFAOYSA-N 0 0 447.513 3.729 50 5 IHBARN CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OCC ZINC000009127380 569505134 /nfs/dbraw/zinc/50/51/34/569505134.db2.gz WUMNYUFBSBCZQZ-UHFFFAOYSA-N 0 0 435.502 3.920 50 5 IHBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)NC[C@@H]1CCCO1 ZINC000009127396 569505143 /nfs/dbraw/zinc/50/51/43/569505143.db2.gz KJDAYXMBODUXRL-IBGZPJMESA-N 0 0 438.509 3.835 50 5 IHBARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(c2cc(C)on2)C1=O ZINC000009357770 569525601 /nfs/dbraw/zinc/52/56/01/569525601.db2.gz ZJDXYCFPOPXYBV-LJQANCHMSA-N 0 0 433.376 3.756 50 5 IHBARN CCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4o3)c(N)n(CCc3ccccc3)c2c1=O ZINC000009444018 569535758 /nfs/dbraw/zinc/53/57/58/569535758.db2.gz NDCBTZCKKHXSCC-UHFFFAOYSA-N 0 0 444.451 3.759 50 5 IHBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000009464423 569537636 /nfs/dbraw/zinc/53/76/36/569537636.db2.gz HDCHRWCURUDIDA-UHFFFAOYSA-N 0 0 446.492 3.789 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Sc1ccc2c(c1)OCCCO2 ZINC000009576411 569548041 /nfs/dbraw/zinc/54/80/41/569548041.db2.gz PDLIISVEXXDINS-UHFFFAOYSA-N 0 0 436.511 3.692 50 5 IHBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-] ZINC000009634580 569554520 /nfs/dbraw/zinc/55/45/20/569554520.db2.gz OTBMENMGLORXIK-UHFFFAOYSA-N 0 0 432.326 3.795 50 5 IHBARN O=C(Nc1cccc2c1CCCC2)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000009698559 569561217 /nfs/dbraw/zinc/56/12/17/569561217.db2.gz GECKODIHURPRPH-UHFFFAOYSA-N 0 0 443.525 3.513 50 5 IHBARN O=c1c2c3c(sc2nc(Sc2ncccc2[N+](=O)[O-])n1C[C@@H]1CCCO1)CCCC3 ZINC000009957033 569574827 /nfs/dbraw/zinc/57/48/27/569574827.db2.gz MHRZNSKVTIEGRS-LBPRGKRZSA-N 0 0 444.538 3.970 50 5 IHBARN CC(C)c1ccc([C@@H]2c3c(-c4ccc([N+](=O)[O-])cc4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296281 569580503 /nfs/dbraw/zinc/58/05/03/569580503.db2.gz INODVKVISQAIHE-LJQANCHMSA-N 0 0 430.428 3.562 50 5 IHBARN CC(C)(C)c1ccc([C@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296614 569580573 /nfs/dbraw/zinc/58/05/73/569580573.db2.gz YNIIUECSXVYQNT-IBGZPJMESA-N 0 0 444.455 3.736 50 5 IHBARN COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000009671314 132234830 /nfs/dbraw/zinc/23/48/30/132234830.db2.gz CRGPKHPHGOXAPC-UHFFFAOYSA-N 0 0 443.500 3.787 50 5 IHBARN O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000010186617 132243208 /nfs/dbraw/zinc/24/32/08/132243208.db2.gz BYRXETOLCJEDON-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000005025262 132274870 /nfs/dbraw/zinc/27/48/70/132274870.db2.gz NQPKXBIPYNWBFY-NXTQRVMMSA-N 0 0 426.561 3.681 50 5 IHBARN O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008645380 132289154 /nfs/dbraw/zinc/28/91/54/132289154.db2.gz MFWLWWCUCDKAEP-UHFFFAOYSA-N 0 0 430.455 3.826 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000009008843 132300432 /nfs/dbraw/zinc/30/04/32/132300432.db2.gz ULSODERYZGWMKO-UHFFFAOYSA-N 0 0 447.495 3.573 50 5 IHBARN O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N1CCN(c2ccc(F)cc2)CC1 ZINC000009252745 132311120 /nfs/dbraw/zinc/31/11/20/132311120.db2.gz UMWMLDHDCQLIOO-UHFFFAOYSA-N 0 0 432.451 3.813 50 5 IHBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009561762 132321731 /nfs/dbraw/zinc/32/17/31/132321731.db2.gz ZYHXYBVDYLIFFH-UHFFFAOYSA-N 0 0 443.412 3.717 50 5 IHBARN CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000012380160 518386957 /nfs/dbraw/zinc/38/69/57/518386957.db2.gz PIMZVSRHGMIQBU-UHFFFAOYSA-N 0 0 439.449 3.851 50 5 IHBARN CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000012382430 519663716 /nfs/dbraw/zinc/66/37/16/519663716.db2.gz RHSAALQUOVETEL-UHFFFAOYSA-N 0 0 436.877 3.898 50 5 IHBARN CCC[C@@H](CC)CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000015905945 520678338 /nfs/dbraw/zinc/67/83/38/520678338.db2.gz GMFPTZPNVNZKBM-CQSZACIVSA-N 0 0 445.969 3.591 50 5 IHBARN CCOC(=O)C[C@H](NC(=O)c1cc(-c2ccc(OC)cc2)no1)c1cccc([N+](=O)[O-])c1 ZINC000012413207 520887363 /nfs/dbraw/zinc/88/73/63/520887363.db2.gz ZMYCIFVNGYKZNZ-SFHVURJKSA-N 0 0 439.424 3.683 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000012492123 521032426 /nfs/dbraw/zinc/03/24/26/521032426.db2.gz CPWADHYSIFHMDX-UHFFFAOYSA-N 0 0 437.905 3.921 50 5 IHBARN COc1ccc(CNc2oc(-c3cccc([N+](=O)[O-])c3)nc2P(=O)(OC)OC)cc1 ZINC000016750231 524108570 /nfs/dbraw/zinc/10/85/70/524108570.db2.gz DKLUSTVYDABFRO-UHFFFAOYSA-N 0 0 433.357 3.982 50 5 IHBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccccc1N1CCOCC1 ZINC000012517108 524259485 /nfs/dbraw/zinc/25/94/85/524259485.db2.gz AGQFZGSVXFSSNL-HNNXBMFYSA-N 0 0 432.908 3.544 50 5 IHBARN COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012293817 524313856 /nfs/dbraw/zinc/31/38/56/524313856.db2.gz BAWUPKPSTMPJKG-RMKNXTFCSA-N 0 0 436.287 3.892 50 5 IHBARN COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000018003164 524488770 /nfs/dbraw/zinc/48/87/70/524488770.db2.gz IZENIFTYWOKEML-UHFFFAOYSA-N 0 0 440.500 3.695 50 5 IHBARN C[C@H](NC(=O)[C@H](C)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522176 525160289 /nfs/dbraw/zinc/16/02/89/525160289.db2.gz YPXBPRXCWWLHOT-GJZGRUSLSA-N 0 0 434.899 3.775 50 5 IHBARN COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000021709561 525346776 /nfs/dbraw/zinc/34/67/76/525346776.db2.gz BYTPPRBSNXYCKR-NRFANRHFSA-N 0 0 443.500 3.995 50 5 IHBARN Cc1cc(OCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)ccc1Cl ZINC000019646609 525376962 /nfs/dbraw/zinc/37/69/62/525376962.db2.gz RROZVQJUWFEFOP-UHFFFAOYSA-N 0 0 447.904 3.995 50 5 IHBARN COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000016319691 526215399 /nfs/dbraw/zinc/21/53/99/526215399.db2.gz WRWSDJGGEBMPLI-UHFFFAOYSA-N 0 0 440.275 3.501 50 5 IHBARN O=C(OCc1csc(-c2ccccc2)n1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012311767 526430291 /nfs/dbraw/zinc/43/02/91/526430291.db2.gz HZOPHSHYQQDHEL-UHFFFAOYSA-N 0 0 425.466 3.912 50 5 IHBARN O=C(CCn1cnc([N+](=O)[O-])c1)Nc1ncc(Cc2ccccc2Br)s1 ZINC000024830203 526682308 /nfs/dbraw/zinc/68/23/08/526682308.db2.gz APXVEVZRQCJDCN-UHFFFAOYSA-N 0 0 436.291 3.630 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F ZINC000012376831 526705001 /nfs/dbraw/zinc/70/50/01/526705001.db2.gz LZNORCIHBUWENZ-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012570061 526918116 /nfs/dbraw/zinc/91/81/16/526918116.db2.gz ZHGAUHCLGLIJRZ-UHFFFAOYSA-N 0 0 449.044 3.855 50 5 IHBARN O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000021466933 526956676 /nfs/dbraw/zinc/95/66/76/526956676.db2.gz WBUVDIYSZZQVRF-HNNXBMFYSA-N 0 0 443.765 3.933 50 5 IHBARN O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000012291872 527462227 /nfs/dbraw/zinc/46/22/27/527462227.db2.gz UAGJVEOCGVGSJU-UHFFFAOYSA-N 0 0 426.498 3.784 50 5 IHBARN CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000009373131 535118840 /nfs/dbraw/zinc/11/88/40/535118840.db2.gz FETGJMZHZLYGMV-UHFFFAOYSA-N 0 0 441.484 3.524 50 5 IHBARN COCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(Cl)cc1Cl ZINC000002328623 556081892 /nfs/dbraw/zinc/08/18/92/556081892.db2.gz KFCFXKGWWKPJOP-UHFFFAOYSA-N 0 0 430.291 3.869 50 5 IHBARN O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC[C@@H](c3nc(-c4ccccc4)c[nH]3)C2)cc1 ZINC000072284598 556475099 /nfs/dbraw/zinc/47/50/99/556475099.db2.gz PYFWXKMVHSLFOY-GOSISDBHSA-N 0 0 426.498 3.694 50 5 IHBARN O=C(COc1ccc2c(c1)oc(=O)c1ccccc21)Nc1ccc(CN2CCOCC2)cc1 ZINC000013593186 556531214 /nfs/dbraw/zinc/53/12/14/556531214.db2.gz VTFQPJPJKLLOLM-UHFFFAOYSA-N 0 0 444.487 3.796 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017057644 556654699 /nfs/dbraw/zinc/65/46/99/556654699.db2.gz FRFBDFBDAODCNX-WPWBMXPQSA-N 0 0 427.460 3.971 50 5 IHBARN COc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000096450693 556815400 /nfs/dbraw/zinc/81/54/00/556815400.db2.gz FIYUHHMCMLWPHL-DJTUGOFGSA-N 0 0 434.832 3.849 50 5 IHBARN Cc1ccc(S(=O)(=O)N(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034445086 556833820 /nfs/dbraw/zinc/83/38/20/556833820.db2.gz YWCUXPDVLUPWMB-UHFFFAOYSA-N 0 0 446.506 3.796 50 5 IHBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc2C1 ZINC000010727535 557021472 /nfs/dbraw/zinc/02/14/72/557021472.db2.gz FRQFZPLSAAUKSS-UHFFFAOYSA-N 0 0 437.496 3.717 50 5 IHBARN O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NC1(c2ccc(Br)cc2)CC1 ZINC000048279199 557057152 /nfs/dbraw/zinc/05/71/52/557057152.db2.gz JCOAJCWMHRWQQS-UHFFFAOYSA-N 0 0 431.695 3.978 50 5 IHBARN Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000000694402 557137080 /nfs/dbraw/zinc/13/70/80/557137080.db2.gz VPNZEGRPDBSZHN-UHFFFAOYSA-N 0 0 449.486 3.694 50 5 IHBARN Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000000715311 557144284 /nfs/dbraw/zinc/14/42/84/557144284.db2.gz QAZTYRTVRYRCNT-OAQYLSRUSA-N 0 0 429.432 3.749 50 5 IHBARN O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@H](O)COc1cc(Cl)ccc1Cl ZINC000024833626 557165424 /nfs/dbraw/zinc/16/54/24/557165424.db2.gz LXSBGAUQKSLDSR-JTQLQIEISA-N 0 0 444.658 3.705 50 5 IHBARN Cc1ccccc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000754947 557168878 /nfs/dbraw/zinc/16/88/78/557168878.db2.gz OJZVMQDRRUQCDT-OAQYLSRUSA-N 0 0 429.432 3.749 50 5 IHBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000011565644 557200166 /nfs/dbraw/zinc/20/01/66/557200166.db2.gz GIJCCMFGGKRLNJ-UHFFFAOYSA-N 0 0 437.412 3.874 50 5 IHBARN O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000018046867 557233276 /nfs/dbraw/zinc/23/32/76/557233276.db2.gz GWESTQZINKTOOS-SFHVURJKSA-N 0 0 429.473 3.752 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2cccc(Br)c2)NC(=O)N1 ZINC000013988043 557240764 /nfs/dbraw/zinc/24/07/64/557240764.db2.gz YHUGDMONDILIJE-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018188138 557245915 /nfs/dbraw/zinc/24/59/15/557245915.db2.gz NCUNSLYYVYSWPP-BDTNDASRSA-N 0 0 445.431 3.655 50 5 IHBARN O=C1C[C@@H](NNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101128310 557260788 /nfs/dbraw/zinc/26/07/88/557260788.db2.gz NMQOMYJYGUEZAJ-CQSZACIVSA-N 0 0 428.754 3.516 50 5 IHBARN COc1ccc(CCN/C=C2/c3ccccc3C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000101189169 557263033 /nfs/dbraw/zinc/26/30/33/557263033.db2.gz QTDXAXGZTSQUHO-PGMHBOJBSA-N 0 0 443.459 3.964 50 5 IHBARN C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000828598 557271822 /nfs/dbraw/zinc/27/18/22/557271822.db2.gz SCGYVEFHWKCGPE-ZHRRBRCNSA-N 0 0 443.459 3.680 50 5 IHBARN CC[C@H](C)n1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100826823 557276889 /nfs/dbraw/zinc/27/68/89/557276889.db2.gz FVIPWYAFLHHHSL-INIZCTEOSA-N 0 0 436.537 3.549 50 5 IHBARN CC(C)(C)OC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000071767556 557292922 /nfs/dbraw/zinc/29/29/22/557292922.db2.gz CYGMSLOMUHAKJM-LJQANCHMSA-N 0 0 430.457 3.748 50 5 IHBARN COc1ccc(NC(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c([N+](=O)[O-])c1 ZINC000023399190 557352732 /nfs/dbraw/zinc/35/27/32/557352732.db2.gz UCWZPZMKGFZWRD-UHFFFAOYSA-N 0 0 443.456 3.950 50 5 IHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102718613 557375297 /nfs/dbraw/zinc/37/52/97/557375297.db2.gz MNUHBILPENDACX-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000102744557 557377482 /nfs/dbraw/zinc/37/74/82/557377482.db2.gz BBKFFGRMKCMOQT-BLVKFPJESA-N 0 0 444.513 3.648 50 5 IHBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(ON(c2ccccc2)c2cc(O)ccc2O)c([N+](=O)[O-])c1 ZINC000104259889 557453730 /nfs/dbraw/zinc/45/37/30/557453730.db2.gz KBOKDXUROZAOOS-UHFFFAOYSA-N 0 0 428.313 3.955 50 5 IHBARN O=[N+]([O-])c1cccc([C@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000000845508 557828708 /nfs/dbraw/zinc/82/87/08/557828708.db2.gz OWUZGMDBJFSQKB-OAHLLOKOSA-N 0 0 429.317 3.794 50 5 IHBARN CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000000873154 557847735 /nfs/dbraw/zinc/84/77/35/557847735.db2.gz CCFSLFQZFBBCII-UHFFFAOYSA-N 0 0 444.492 3.997 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)nc2)cc1 ZINC000034681500 557848121 /nfs/dbraw/zinc/84/81/21/557848121.db2.gz GXLYXSHCXUKFDC-UHFFFAOYSA-N 0 0 431.496 3.873 50 5 IHBARN O=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1cccc(F)c1 ZINC000034681538 557848203 /nfs/dbraw/zinc/84/82/03/557848203.db2.gz BSSHWRXSDGCTKT-UHFFFAOYSA-N 0 0 435.459 3.703 50 5 IHBARN CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@](O)(c2ccc(Br)cc2)C1 ZINC000000896160 557858858 /nfs/dbraw/zinc/85/88/58/557858858.db2.gz VDUYGFTYAXNXLA-LJQANCHMSA-N 0 0 432.274 3.743 50 5 IHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000001062317 568656081 /nfs/dbraw/zinc/65/60/81/568656081.db2.gz DIRRWUSLDBXNFR-VUUXHMSQSA-N 0 0 440.455 3.870 50 5 IHBARN COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001103632 568658974 /nfs/dbraw/zinc/65/89/74/568658974.db2.gz QXQXMDCOAKRALF-UHFFFAOYSA-N 0 0 426.450 3.948 50 5 IHBARN CCCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001124543 568660078 /nfs/dbraw/zinc/66/00/78/568660078.db2.gz KURDGCSNEFGCAO-IBGZPJMESA-N 0 0 433.258 3.575 50 5 IHBARN CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000001157398 568662652 /nfs/dbraw/zinc/66/26/52/568662652.db2.gz KPSLDZRRZSMYNL-FGEXJBCWSA-N 0 0 438.439 3.674 50 5 IHBARN CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(F)cc1 ZINC000015142435 568719849 /nfs/dbraw/zinc/71/98/49/568719849.db2.gz ZMJWDRMRBRVIRB-FQEVSTJZSA-N 0 0 437.493 3.564 50 5 IHBARN O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015208932 568732203 /nfs/dbraw/zinc/73/22/03/568732203.db2.gz GJPHUCGHXFWBDJ-UHFFFAOYSA-N 0 0 446.312 3.535 50 5 IHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549387 568797910 /nfs/dbraw/zinc/79/79/10/568797910.db2.gz MQDBVMSCOOBHAP-CYBMUJFWSA-N 0 0 448.405 3.826 50 5 IHBARN CCN(CC)C(=O)Nc1ccc([C@@H](C)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000084770984 568801089 /nfs/dbraw/zinc/80/10/89/568801089.db2.gz ADSKJLXOZDAQRQ-OAHLLOKOSA-N 0 0 434.518 3.816 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc(Cl)cc1 ZINC000015799560 568839392 /nfs/dbraw/zinc/83/93/92/568839392.db2.gz YWPWWQQWLPIZDB-UHFFFAOYSA-N 0 0 439.324 3.739 50 5 IHBARN CCOC(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1 ZINC000012943560 568870498 /nfs/dbraw/zinc/87/04/98/568870498.db2.gz JSJXGJGAZDIUKS-SFHVURJKSA-N 0 0 426.425 3.520 50 5 IHBARN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000016293500 568875496 /nfs/dbraw/zinc/87/54/96/568875496.db2.gz STPZMUDVSLCSKN-UHFFFAOYSA-N 0 0 441.465 3.722 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(Nc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)cc1 ZINC000089453639 568925306 /nfs/dbraw/zinc/92/53/06/568925306.db2.gz SYRNUHOCRTZHBZ-UHFFFAOYSA-N 0 0 443.437 3.877 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000169621124 568968646 /nfs/dbraw/zinc/96/86/46/568968646.db2.gz CWCCWSRZCKOIAS-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN COc1cc2c(cc1OC)[C@@H](C)N(c1ccc(N3C(=O)C[C@@H](C)C3=O)cc1[N+](=O)[O-])CC2 ZINC000169704331 569078252 /nfs/dbraw/zinc/07/82/52/569078252.db2.gz QRFBKHCTKUNFAO-ZIAGYGMSSA-N 0 0 439.468 3.635 50 5 IHBARN O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000036397029 569100092 /nfs/dbraw/zinc/10/00/92/569100092.db2.gz MLCAEOUOEKYSGS-UHFFFAOYSA-N 0 0 429.436 3.696 50 5 IHBARN CN(C)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1[N+](=O)[O-] ZINC000014419500 569158941 /nfs/dbraw/zinc/15/89/41/569158941.db2.gz CIARARIEDGCVPZ-UHFFFAOYSA-N 0 0 437.496 3.900 50 5 IHBARN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017098659 569173786 /nfs/dbraw/zinc/17/37/86/569173786.db2.gz LGKDKPHNVCNXAI-UHFFFAOYSA-N 0 0 433.877 3.687 50 5 IHBARN Cn1nc(-c2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)s2)cc1C(F)(F)F ZINC000002152997 569187216 /nfs/dbraw/zinc/18/72/16/569187216.db2.gz YSTUMXCWAIKCKX-UHFFFAOYSA-N 0 0 433.389 3.843 50 5 IHBARN O=C(NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000037524100 569198366 /nfs/dbraw/zinc/19/83/66/569198366.db2.gz NCMGQNUEVUHPMA-UHFFFAOYSA-N 0 0 448.479 3.517 50 5 IHBARN Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000002226820 569205891 /nfs/dbraw/zinc/20/58/91/569205891.db2.gz TWDPUHGHMWZNDY-UHFFFAOYSA-N 0 0 443.463 3.706 50 5 IHBARN Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000019800196 569256852 /nfs/dbraw/zinc/25/68/52/569256852.db2.gz MLNYYKFSTVTPDS-UHFFFAOYSA-N 0 0 434.455 3.705 50 5 IHBARN COc1ccc(CNC(=O)c2c3nc4ccccc4nc3n3c2[nH]c(=O)c2ccccc23)cc1 ZINC000011692079 569263003 /nfs/dbraw/zinc/26/30/03/569263003.db2.gz LDEKMRHFAZUUGU-UHFFFAOYSA-N 0 0 449.470 3.816 50 5 IHBARN O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nn1c(=O)c2ccccc2nc1-c1ccc(F)cc1 ZINC000027528046 569263448 /nfs/dbraw/zinc/26/34/48/569263448.db2.gz OHYDAWPIUMMYNG-VGOFMYFVSA-N 0 0 430.395 3.894 50 5 IHBARN C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000253420049 569266747 /nfs/dbraw/zinc/26/67/47/569266747.db2.gz ISPLYTRMMYPCFT-WFASDCNBSA-N 0 0 432.502 3.846 50 5 IHBARN Cn1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000008817133 569290766 /nfs/dbraw/zinc/29/07/66/569290766.db2.gz MLLKVGTXLWKWAP-RUDMXATFSA-N 0 0 433.205 3.617 50 5 IHBARN Cn1c(=O)c2cc(I)ccc2nc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009137933 569293944 /nfs/dbraw/zinc/29/39/44/569293944.db2.gz JVSHTVXGOXGIIY-VMPITWQZSA-N 0 0 433.205 3.617 50 5 IHBARN COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000009259469 569294846 /nfs/dbraw/zinc/29/48/46/569294846.db2.gz GHAUVPZXUDOPQS-GIJQJNRQSA-N 0 0 430.438 3.857 50 5 IHBARN O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])s1 ZINC000009434581 569296219 /nfs/dbraw/zinc/29/62/19/569296219.db2.gz VWULRDAQXITMDM-ZHACJKMWSA-N 0 0 441.494 3.829 50 5 IHBARN O=C1c2ccc(Br)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1Br ZINC000013304255 569312864 /nfs/dbraw/zinc/31/28/64/569312864.db2.gz JYGMIMBKALXBLL-UHFFFAOYSA-N 0 0 426.020 3.920 50 5 IHBARN O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1ccccc1[N+](=O)[O-] ZINC000019643552 569324966 /nfs/dbraw/zinc/32/49/66/569324966.db2.gz ZRZISLSRZDYANG-ZDUSSCGKSA-N 0 0 445.526 3.825 50 5 IHBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@@H](C)C2)cc1 ZINC000020108204 569334426 /nfs/dbraw/zinc/33/44/26/569334426.db2.gz NKXMSFDXZUUCJC-SZNDQCEHSA-N 0 0 427.457 3.744 50 5 IHBARN O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccccc1)CCC3 ZINC000020152570 569353428 /nfs/dbraw/zinc/35/34/28/569353428.db2.gz UGJHTKNIPUITDY-UHFFFAOYSA-N 0 0 433.489 3.718 50 5 IHBARN Cc1cccc(N2CCN(CN3C(=O)S/C(=C/c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1 ZINC000020265914 569358449 /nfs/dbraw/zinc/35/84/49/569358449.db2.gz XKBXZFCQAOUNJC-XSFVSMFZSA-N 0 0 438.509 3.719 50 5 IHBARN CCOc1ccc(-c2nc(CC(=O)N[C@H]3CCc4ncc([N+](=O)[O-])cc4C3)cs2)cc1 ZINC000095467902 569371172 /nfs/dbraw/zinc/37/11/72/569371172.db2.gz OKDZRHAXLYHEHZ-INIZCTEOSA-N 0 0 438.509 3.728 50 5 IHBARN CCC(=O)N1CCN(c2nc([C@@H](C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317118 569393130 /nfs/dbraw/zinc/39/31/30/569393130.db2.gz ZQUGGOXOTMHBJA-INIZCTEOSA-N 0 0 425.533 3.856 50 5 IHBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)N(C)C)CC2)n1 ZINC000096317132 569393191 /nfs/dbraw/zinc/39/31/91/569393191.db2.gz DAOHZGNYHXKRJE-INIZCTEOSA-N 0 0 440.548 3.601 50 5 IHBARN CCOC(=O)c1ccc(C)c(-c2ccc(C=Cc3[nH]c4ncnn4c(=O)c3[N+](=O)[O-])o2)c1 ZINC000096564202 569401244 /nfs/dbraw/zinc/40/12/44/569401244.db2.gz IITYQRITJAMQRC-SOFGYWHQSA-N 0 0 435.396 3.654 50 5 IHBARN CCOC(=O)C1=C(COc2ccc([N+](=O)[O-])cc2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000028632001 569415838 /nfs/dbraw/zinc/41/58/38/569415838.db2.gz HIVATAZMZDMLPI-FQEVSTJZSA-N 0 0 425.441 3.577 50 5 IHBARN O=C(Cc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002847942 569423340 /nfs/dbraw/zinc/42/33/40/569423340.db2.gz LLVFKARBAIITHU-UHFFFAOYSA-N 0 0 437.886 3.719 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000002854584 569423513 /nfs/dbraw/zinc/42/35/13/569423513.db2.gz LBAHFBKRIJXEOQ-CQSZACIVSA-N 0 0 437.905 3.596 50 5 IHBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000002879879 569423986 /nfs/dbraw/zinc/42/39/86/569423986.db2.gz XUGPIUBKWWYHDL-UHFFFAOYSA-N 0 0 440.437 3.576 50 5 IHBARN COc1cccc(-n2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)c1 ZINC000002941778 569426750 /nfs/dbraw/zinc/42/67/50/569426750.db2.gz QSXNOBQPAGJNJC-UHFFFAOYSA-N 0 0 446.419 3.563 50 5 IHBARN CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc([N+](=O)[O-])cc1 ZINC000002965843 569432621 /nfs/dbraw/zinc/43/26/21/569432621.db2.gz QXLJTBXLSFWANV-UHFFFAOYSA-N 0 0 437.403 3.846 50 5 IHBARN O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000030013273 569440331 /nfs/dbraw/zinc/44/03/31/569440331.db2.gz ONHALIKFVTYQGA-UHFFFAOYSA-N 0 0 443.467 3.966 50 5 IHBARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F ZINC000057622372 569440374 /nfs/dbraw/zinc/44/03/74/569440374.db2.gz QTOSXXBXDJAJDU-SNVBAGLBSA-N 0 0 439.396 3.661 50 5 IHBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)nc(SC)n1Cc1cccs1 ZINC000003126106 569440527 /nfs/dbraw/zinc/44/05/27/569440527.db2.gz DIAVOKVWGGRSEL-UHFFFAOYSA-N 0 0 436.471 3.645 50 5 IHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Br)cc1F ZINC000003349591 569447326 /nfs/dbraw/zinc/44/73/26/569447326.db2.gz NCAMOSQANYWFFU-UHFFFAOYSA-N 0 0 431.601 3.945 50 5 IHBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@H]3CCc4nccn4C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058169317 569449243 /nfs/dbraw/zinc/44/92/43/569449243.db2.gz GKSFHIBADCMBRE-INIZCTEOSA-N 0 0 441.513 3.636 50 5 IHBARN CCc1c(C)sc2nc(Sc3ncccc3[N+](=O)[O-])n(C[C@H]3CCCO3)c(=O)c12 ZINC000003425384 569450548 /nfs/dbraw/zinc/45/05/48/569450548.db2.gz WJCOPRDTEXLPCO-GFCCVEGCSA-N 0 0 432.527 3.962 50 5 IHBARN C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000229418090 569460421 /nfs/dbraw/zinc/46/04/21/569460421.db2.gz FONNFORFBBUXHO-IAGOWNOFSA-N 0 0 437.496 3.966 50 5 IHBARN O=[N+]([O-])c1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000004143283 569460429 /nfs/dbraw/zinc/46/04/29/569460429.db2.gz RDHDREPOQWCQPD-UHFFFAOYSA-N 0 0 431.901 3.912 50 5 IHBARN CC(C)(C)c1ccc(CN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008869805 569480465 /nfs/dbraw/zinc/48/04/65/569480465.db2.gz JWBSFBCYTABQNI-HXUWFJFHSA-N 0 0 430.526 3.722 50 5 IHBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1[N+](=O)[O-] ZINC000008948561 569489199 /nfs/dbraw/zinc/48/91/99/569489199.db2.gz XZCQSLJZQYNVDV-QHCPKHFHSA-N 0 0 438.484 3.606 50 5 IHBARN CCOC(=O)c1c(C)c2ccccc2nc1CN1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000069189876 569496531 /nfs/dbraw/zinc/49/65/31/569496531.db2.gz NFHMQTNQXUBNSZ-UHFFFAOYSA-N 0 0 434.496 3.950 50 5 IHBARN CC1=Nc2nnnn2[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000245296729 569502459 /nfs/dbraw/zinc/50/24/59/569502459.db2.gz PETDXQJVMLUHAJ-JZURDYQRSA-N 0 0 440.504 3.874 50 5 IHBARN CC(C)NS(=O)(=O)c1ccc(NCCc2ccc(Br)s2)c([N+](=O)[O-])c1 ZINC000009117689 569503206 /nfs/dbraw/zinc/50/32/06/569503206.db2.gz WSXOSRUDIQQNKE-UHFFFAOYSA-N 0 0 448.364 3.760 50 5 IHBARN CCC(=O)c1cc(Br)ccc1OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000009316197 569522252 /nfs/dbraw/zinc/52/22/52/569522252.db2.gz KZDSUKOVRZGNCX-UHFFFAOYSA-N 0 0 437.246 3.976 50 5 IHBARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000009446124 569535830 /nfs/dbraw/zinc/53/58/30/569535830.db2.gz ZEYSUUPNMUKHJY-UHFFFAOYSA-N 0 0 435.502 3.666 50 5 IHBARN Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009510243 569542700 /nfs/dbraw/zinc/54/27/00/569542700.db2.gz ZDLVYLLGTRGWNY-UHFFFAOYSA-N 0 0 442.859 3.905 50 5 IHBARN CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000009591791 569550238 /nfs/dbraw/zinc/55/02/38/569550238.db2.gz UITNWZRWPFVEQY-UHFFFAOYSA-N 0 0 432.498 3.905 50 5 IHBARN COc1cccc(C2=N/C(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)C(=O)O2)c1 ZINC000009631114 569553710 /nfs/dbraw/zinc/55/37/10/569553710.db2.gz NEBHSHAETCBIST-YBEGLDIGSA-N 0 0 434.433 3.889 50 5 IHBARN CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1 ZINC000009724009 569563654 /nfs/dbraw/zinc/56/36/54/569563654.db2.gz JWNKSXJXRUCJCQ-OAHLLOKOSA-N 0 0 449.529 3.594 50 5 IHBARN O=C(Nc1ccc(Br)cc1)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187931 569578751 /nfs/dbraw/zinc/57/87/51/569578751.db2.gz ZGBNTFZAVLGRJM-UHFFFAOYSA-N 0 0 428.242 3.820 50 5 IHBARN CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000010253038 569579918 /nfs/dbraw/zinc/57/99/18/569579918.db2.gz GVIBHFRWVOOXBT-UHFFFAOYSA-N 0 0 431.495 3.693 50 5 IHBARN CNc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] ZINC000010323391 569580971 /nfs/dbraw/zinc/58/09/71/569580971.db2.gz QTJLLFZXZVCQIJ-UHFFFAOYSA-N 0 0 439.497 3.849 50 5 IHBARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)CC1=O ZINC000010462125 569582490 /nfs/dbraw/zinc/58/24/90/569582490.db2.gz HQOGHDWSLLVOAL-QGZVFWFLSA-N 0 0 438.484 3.743 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(C)c1[N+](=O)[O-] ZINC000009510035 132232332 /nfs/dbraw/zinc/23/23/32/132232332.db2.gz IIZLZBHVXZNTSO-UHFFFAOYSA-N 0 0 429.473 3.790 50 5 IHBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1 ZINC000010210312 132243494 /nfs/dbraw/zinc/24/34/94/132243494.db2.gz KQQWSINBBGTPNO-CQSZACIVSA-N 0 0 426.425 3.600 50 5 IHBARN COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000002225155 132249415 /nfs/dbraw/zinc/24/94/15/132249415.db2.gz KOCPVROTIKWSFZ-UHFFFAOYSA-N 0 0 425.363 3.711 50 5 IHBARN CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-] ZINC000002861633 132257837 /nfs/dbraw/zinc/25/78/37/132257837.db2.gz VUINUNCVQMHRGS-UHFFFAOYSA-N 0 0 440.500 3.550 50 5 IHBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(Br)cn1 ZINC000003075090 132261685 /nfs/dbraw/zinc/26/16/85/132261685.db2.gz RDVGTOSJRANPSD-UHFFFAOYSA-N 0 0 443.169 3.614 50 5 IHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004121294 132270118 /nfs/dbraw/zinc/27/01/18/132270118.db2.gz MVZVUJNOGWQJBU-UHFFFAOYSA-N 0 0 430.892 3.949 50 5 IHBARN CC1CCN(c2cc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000005073413 132275081 /nfs/dbraw/zinc/27/50/81/132275081.db2.gz RGVMNSOSZHVKBN-UHFFFAOYSA-N 0 0 426.492 3.933 50 5 IHBARN CC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000008857501 132296418 /nfs/dbraw/zinc/29/64/18/132296418.db2.gz NEJHKDNYFOCALT-UHFFFAOYSA-N 0 0 432.521 3.994 50 5 IHBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000009190309 132307936 /nfs/dbraw/zinc/30/79/36/132307936.db2.gz QVDSFNUCUQFPPJ-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 ZINC000009635902 132324217 /nfs/dbraw/zinc/32/42/17/132324217.db2.gz QDMHQHKKPNEHCE-LJQANCHMSA-N 0 0 444.919 3.802 50 5 IHBARN Cc1oc(-c2cccs2)nc1COC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000010722174 132336341 /nfs/dbraw/zinc/33/63/41/132336341.db2.gz SDFFXZDVPPQKOV-UHFFFAOYSA-N 0 0 429.454 3.813 50 5 IHBARN CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])cc1 ZINC000015131409 519729498 /nfs/dbraw/zinc/72/94/98/519729498.db2.gz VYEFEZOVRRSGBM-UHFFFAOYSA-N 0 0 433.486 3.766 50 5 IHBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc(Br)c2)NC(=O)N1 ZINC000012652299 520807322 /nfs/dbraw/zinc/80/73/22/520807322.db2.gz REFIGVFTGQIVKZ-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000012784827 520808936 /nfs/dbraw/zinc/80/89/36/520808936.db2.gz DDBKXRPFHMCNBT-UHFFFAOYSA-N 0 0 433.515 3.562 50 5 IHBARN CCOc1ccc(Br)cc1[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O ZINC000021093222 520864868 /nfs/dbraw/zinc/86/48/68/520864868.db2.gz CWCVOFLHXRJPJM-SFHVURJKSA-N 0 0 434.246 3.995 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)N3CCCc4ccccc43)cc2[N+](=O)[O-])CC1 ZINC000012653519 521040102 /nfs/dbraw/zinc/04/01/02/521040102.db2.gz LLZFREFVBPEBEF-UHFFFAOYSA-N 0 0 437.496 3.967 50 5 IHBARN CCOc1ccc([C@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCOCC2)cc1OC ZINC000012558162 521263516 /nfs/dbraw/zinc/26/35/16/521263516.db2.gz KEMJNUIGMGJSMP-NRFANRHFSA-N 0 0 443.500 3.690 50 5 IHBARN COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000012781081 521915889 /nfs/dbraw/zinc/91/58/89/521915889.db2.gz JAVFIKQRWIXWSP-UHFFFAOYSA-N 0 0 438.509 3.827 50 5 IHBARN Cc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1[N+](=O)[O-] ZINC000012761472 524178834 /nfs/dbraw/zinc/17/88/34/524178834.db2.gz VTHKBGLWACMKSM-UHFFFAOYSA-N 0 0 441.875 3.565 50 5 IHBARN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c(C)c1 ZINC000009668657 524316211 /nfs/dbraw/zinc/31/62/11/524316211.db2.gz KDMCVSMGGUAFTL-UHFFFAOYSA-N 0 0 445.541 3.868 50 5 IHBARN COc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000012617790 524500605 /nfs/dbraw/zinc/50/06/05/524500605.db2.gz TULGLNKCNABBKZ-UHFFFAOYSA-N 0 0 429.454 3.718 50 5 IHBARN Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000012548938 525043945 /nfs/dbraw/zinc/04/39/45/525043945.db2.gz LDUXUTRWTCCHEP-UHFFFAOYSA-N 0 0 425.272 3.719 50 5 IHBARN Cc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000022278842 525235482 /nfs/dbraw/zinc/23/54/82/525235482.db2.gz PPMBJUZIVJPGRB-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000012745460 525557340 /nfs/dbraw/zinc/55/73/40/525557340.db2.gz NODMRMIKZCKMAZ-SFHVURJKSA-N 0 0 432.498 3.899 50 5 IHBARN Cc1ccc(-c2nn(C[C@H](O)COc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc32)cc1 ZINC000012745524 525841942 /nfs/dbraw/zinc/84/19/42/525841942.db2.gz IBXYFSAJNXDYHO-IBGZPJMESA-N 0 0 431.448 3.720 50 5 IHBARN Cc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c2C)no1 ZINC000021585636 526068977 /nfs/dbraw/zinc/06/89/77/526068977.db2.gz DVVYJXDEXMJLCW-VMPITWQZSA-N 0 0 438.440 3.802 50 5 IHBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000013007519 526079267 /nfs/dbraw/zinc/07/92/67/526079267.db2.gz VQGSWMZAGMBWQD-AWEZNQCLSA-N 0 0 440.525 3.855 50 5 IHBARN O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012745539 526726003 /nfs/dbraw/zinc/72/60/03/526726003.db2.gz QPXOZEGOKZECKW-UHFFFAOYSA-N 0 0 430.844 3.755 50 5 IHBARN O=C(c1csc(COc2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012522518 526904666 /nfs/dbraw/zinc/90/46/66/526904666.db2.gz QFERAVAFMDBQBV-UHFFFAOYSA-N 0 0 442.472 3.732 50 5 IHBARN Cn1c(=O)c2c(-c3ccc(Cl)cc3)nc3ccc(Br)cc3c2n(C)c1=O ZINC000012427985 527024232 /nfs/dbraw/zinc/02/42/32/527024232.db2.gz NWFDHQUOKMJRNV-UHFFFAOYSA-N 0 0 430.689 3.868 50 5 IHBARN CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001148060 535431216 /nfs/dbraw/zinc/43/12/16/535431216.db2.gz VAHBTYRGLGAJCJ-UHFFFAOYSA-N 0 0 449.463 3.818 50 5 IHBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000006154142 535672884 /nfs/dbraw/zinc/67/28/84/535672884.db2.gz PZKAVVCGCYHJFN-UHFFFAOYSA-N 0 0 433.486 3.539 50 5 IHBARN Cc1ccc(-c2csc3nc4c5ccccc5c(NCCOCCO)nn4c(=O)c23)cc1 ZINC000001803327 555717232 /nfs/dbraw/zinc/71/72/32/555717232.db2.gz MOGJXAGAMMHFNT-UHFFFAOYSA-N 0 0 446.532 3.854 50 5 IHBARN O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1OCc1cn2ccccc2n1 ZINC000032820646 556412440 /nfs/dbraw/zinc/41/24/40/556412440.db2.gz AYQJQXNGALCYRK-UHFFFAOYSA-N 0 0 431.452 3.663 50 5 IHBARN O=C(c1ccc(F)cc1F)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015724130 556545636 /nfs/dbraw/zinc/54/56/36/556545636.db2.gz GLGVTHGDJHECMU-UHFFFAOYSA-N 0 0 434.418 3.575 50 5 IHBARN CN(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)[C@H](Cc1ccccn1)C(C)(C)C ZINC000072306465 556560302 /nfs/dbraw/zinc/56/03/02/556560302.db2.gz FIWISTHXKRENGF-HXUWFJFHSA-N 0 0 440.500 3.794 50 5 IHBARN Cc1cccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)c1 ZINC000013513654 556666816 /nfs/dbraw/zinc/66/68/16/556666816.db2.gz RITQBDKSHNJPFH-UNOMPAQXSA-N 0 0 430.445 3.842 50 5 IHBARN O=C(OCc1ccccc1[N+](=O)[O-])c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000024161897 556686081 /nfs/dbraw/zinc/68/60/81/556686081.db2.gz XJUGTGSKIJKRPX-UHFFFAOYSA-N 0 0 437.433 3.513 50 5 IHBARN Cc1ccc(S(=O)(=O)N[C@H](c2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000062582503 556838458 /nfs/dbraw/zinc/83/84/58/556838458.db2.gz FKFURDGMBFMCTL-NRFANRHFSA-N 0 0 436.493 3.858 50 5 IHBARN COc1ccc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c([N+](=O)[O-])c1 ZINC000013959926 557004854 /nfs/dbraw/zinc/00/48/54/557004854.db2.gz HFABIOAMVCWUJF-UHFFFAOYSA-N 0 0 425.401 3.626 50 5 IHBARN CC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)N1 ZINC000013959735 557009148 /nfs/dbraw/zinc/00/91/48/557009148.db2.gz HIGSUTUCQKIYNK-MRXNPFEDSA-N 0 0 447.753 3.893 50 5 IHBARN O=C(COCc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000048250239 557051540 /nfs/dbraw/zinc/05/15/40/557051540.db2.gz RWQLGKLPPKOQTM-UHFFFAOYSA-N 0 0 440.887 3.662 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1 ZINC000048311198 557060922 /nfs/dbraw/zinc/06/09/22/557060922.db2.gz ZQLXSGNAYWAKKY-UHFFFAOYSA-N 0 0 443.529 3.698 50 5 IHBARN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C ZINC000000647083 557123846 /nfs/dbraw/zinc/12/38/46/557123846.db2.gz LRZOKRVSLOFYJP-UHFFFAOYSA-N 0 0 437.287 3.907 50 5 IHBARN Cc1cc(C)c(NC(=O)[C@@H]2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667796 557131819 /nfs/dbraw/zinc/13/18/19/557131819.db2.gz MJMUKWXHOLMGBQ-FQEVSTJZSA-N 0 0 425.485 3.780 50 5 IHBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000675482 557133242 /nfs/dbraw/zinc/13/32/42/557133242.db2.gz JATIFDRMCFASQU-UHFFFAOYSA-N 0 0 425.466 3.668 50 5 IHBARN COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000017974327 557135956 /nfs/dbraw/zinc/13/59/56/557135956.db2.gz QSOWCLXYIYWSSB-UHFFFAOYSA-N 0 0 445.781 3.986 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(Cl)cc(Cl)c1N ZINC000010960690 557159471 /nfs/dbraw/zinc/15/94/71/557159471.db2.gz PVHBNIUOWITGHC-MRVPVSSYSA-N 0 0 428.228 3.676 50 5 IHBARN COc1ccc2sc(S[C@H]3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3=O)nc2c1 ZINC000100964384 557208494 /nfs/dbraw/zinc/20/84/94/557208494.db2.gz IPJGRQOJPOJPIA-HNNXBMFYSA-N 0 0 433.442 3.776 50 5 IHBARN COc1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(OC)c1OC ZINC000018151244 557243578 /nfs/dbraw/zinc/24/35/78/557243578.db2.gz GFTJSQTVEBTNHB-UHFFFAOYSA-N 0 0 432.473 3.727 50 5 IHBARN COc1ccc(C(=O)Nc2ncc(Br)cc2Br)cc1[N+](=O)[O-] ZINC000000821771 557268139 /nfs/dbraw/zinc/26/81/39/557268139.db2.gz VSGLAJCQDSWECI-UHFFFAOYSA-N 0 0 431.040 3.776 50 5 IHBARN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102744748 557377430 /nfs/dbraw/zinc/37/74/30/557377430.db2.gz NMDCUQHAPVTSMT-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@H]3C2=O)c1 ZINC000102740449 557380823 /nfs/dbraw/zinc/38/08/23/557380823.db2.gz KVWRTGLPXOMTMP-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN Cc1cc([N+](=O)[O-])c(NCCCNc2c([N+](=O)[O-])cc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100539033 557422507 /nfs/dbraw/zinc/42/25/07/557422507.db2.gz IFFXYVCJIQUSOA-UHFFFAOYSA-N 0 0 434.365 3.850 50 5 IHBARN CC[C@@H](C)n1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000103181337 557425525 /nfs/dbraw/zinc/42/55/25/557425525.db2.gz HFRHKGXCTWYQSZ-IAGOWNOFSA-N 0 0 429.524 3.899 50 5 IHBARN O=C1C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F ZINC000103623913 557439833 /nfs/dbraw/zinc/43/98/33/557439833.db2.gz NHZSZGDVBIEKJZ-FPOVZHCZSA-N 0 0 430.395 3.516 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000024543602 557441785 /nfs/dbraw/zinc/44/17/85/557441785.db2.gz MNYWFOZRZXJSCO-SFHVURJKSA-N 0 0 448.229 3.522 50 5 IHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]23)cc1OC ZINC000024544749 557442004 /nfs/dbraw/zinc/44/20/04/557442004.db2.gz QAKIOOFXGKYEAV-FPOVZHCZSA-N 0 0 439.512 3.502 50 5 IHBARN COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110323145 557512829 /nfs/dbraw/zinc/51/28/29/557512829.db2.gz JMJHTSRWMQZXEB-OXJNMPFZSA-N 0 0 425.485 3.702 50 5 IHBARN Cc1nn(CC(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-] ZINC000018424622 557523728 /nfs/dbraw/zinc/52/37/28/557523728.db2.gz KAGBWKBNOCBBRK-UHFFFAOYSA-N 0 0 427.848 3.953 50 5 IHBARN Cc1nnc(Sc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])n1-c1ccccc1C ZINC000025062581 557860683 /nfs/dbraw/zinc/86/06/83/557860683.db2.gz HEGMDJHTVXATIB-UHFFFAOYSA-N 0 0 447.542 3.630 50 5 IHBARN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1 ZINC000002802068 562930184 /nfs/dbraw/zinc/93/01/84/562930184.db2.gz SIDQDCZFFLLRCH-UHFFFAOYSA-N 0 0 428.474 3.709 50 5 IHBARN CCOC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)nc(C)c4c3ncn12 ZINC000001008931 568650816 /nfs/dbraw/zinc/65/08/16/568650816.db2.gz POFWRJNVJPVEHI-UHFFFAOYSA-N 0 0 436.522 3.913 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001059697 568654594 /nfs/dbraw/zinc/65/45/94/568654594.db2.gz AISJENGCVZPFMW-GOSISDBHSA-N 0 0 427.438 3.678 50 5 IHBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001114433 568659631 /nfs/dbraw/zinc/65/96/31/568659631.db2.gz HXMKMCNUQRCIIM-UHFFFAOYSA-N 0 0 439.877 3.749 50 5 IHBARN O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NCc1ccco1 ZINC000001125266 568660256 /nfs/dbraw/zinc/66/02/56/568660256.db2.gz PVUZWGBGFQBGBE-UHFFFAOYSA-N 0 0 449.492 3.768 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F ZINC000001146480 568661113 /nfs/dbraw/zinc/66/11/13/568661113.db2.gz OWNSZQACVGYOKD-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000001131900 568661445 /nfs/dbraw/zinc/66/14/45/568661445.db2.gz YRHKQCFZIDZNJK-UHFFFAOYSA-N 0 0 431.514 3.559 50 5 IHBARN CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001137371 568661845 /nfs/dbraw/zinc/66/18/45/568661845.db2.gz MGKPXKLRTBGVIA-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000001154163 568662597 /nfs/dbraw/zinc/66/25/97/568662597.db2.gz POBPFEVLDZPAQO-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)c1 ZINC000001158477 568662622 /nfs/dbraw/zinc/66/26/22/568662622.db2.gz OHWJYMZSLBMNKV-FGEXJBCWSA-N 0 0 438.439 3.674 50 5 IHBARN Cc1c(N2C(=O)S/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000001209661 568737111 /nfs/dbraw/zinc/73/71/11/568737111.db2.gz PWFPUZUHHGXHQR-ATVHPVEESA-N 0 0 436.449 3.634 50 5 IHBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000015418251 568761994 /nfs/dbraw/zinc/76/19/94/568761994.db2.gz NDRXJAOSDYLFNM-UHFFFAOYSA-N 0 0 437.544 3.736 50 5 IHBARN CN(C)c1ccc(C(=O)c2ccccc2C(=O)N(C)Cc2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000078597183 568762176 /nfs/dbraw/zinc/76/21/76/568762176.db2.gz KPBCIRASLWOREM-UHFFFAOYSA-N 0 0 433.464 3.870 50 5 IHBARN CC1CCN(c2ccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc2[N+](=O)[O-])CC1 ZINC000025656581 568772933 /nfs/dbraw/zinc/77/29/33/568772933.db2.gz FAFQNSVQGKLUAX-UHFFFAOYSA-N 0 0 440.500 3.550 50 5 IHBARN CCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000016042233 568868206 /nfs/dbraw/zinc/86/82/06/568868206.db2.gz OLXMLQFLHYUYDF-NFBKMPQASA-N 0 0 432.480 3.561 50 5 IHBARN CCN(CC)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000016115195 568870745 /nfs/dbraw/zinc/87/07/45/568870745.db2.gz IBFDQJMIZIZXNS-QGOAFFKASA-N 0 0 446.301 3.997 50 5 IHBARN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000016192589 568872487 /nfs/dbraw/zinc/87/24/87/568872487.db2.gz BBSNHTAYEHBSKS-CALCHBBNSA-N 0 0 427.567 3.511 50 5 IHBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013003527 568898446 /nfs/dbraw/zinc/89/84/46/568898446.db2.gz UKMYLJGIMGLCBO-KWJFTMPMSA-N 0 0 432.517 3.963 50 5 IHBARN O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000001904044 568918210 /nfs/dbraw/zinc/91/82/10/568918210.db2.gz BJKGZYUTIQJYBI-UHFFFAOYSA-N 0 0 436.449 3.733 50 5 IHBARN Cc1ccccc1OC[C@@H](O)CN[C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160706 568967374 /nfs/dbraw/zinc/96/73/74/568967374.db2.gz OBDXVBRZIIMVHH-AZUAARDMSA-N 0 0 426.473 3.680 50 5 IHBARN Cc1c(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cccc1[N+](=O)[O-] ZINC000169621121 568968770 /nfs/dbraw/zinc/96/87/70/568968770.db2.gz IZNKSVQXZOAISE-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN Cc1cc(N2C[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2=O)ccc1Br ZINC000036391061 569097661 /nfs/dbraw/zinc/09/76/61/569097661.db2.gz ODFZSDQYKKQKOP-CYBMUJFWSA-N 0 0 432.274 3.966 50 5 IHBARN C[C@@H]1CN(c2ccc(NC(=O)Cn3ccc4cc([N+](=O)[O-])ccc43)cc2F)C[C@@H](C)O1 ZINC000065490882 569138765 /nfs/dbraw/zinc/13/87/65/569138765.db2.gz UHSHRXTZPHFIJE-HUUCEWRRSA-N 0 0 426.448 3.941 50 5 IHBARN C[C@@H](CNC(=O)c1cccc([N+](=O)[O-])c1I)Oc1ccc(F)cc1 ZINC000170595085 569141393 /nfs/dbraw/zinc/14/13/93/569141393.db2.gz NBSSXAKMAVFLEM-JTQLQIEISA-N 0 0 444.200 3.536 50 5 IHBARN CCOC(=O)c1cnc2c(F)cc(F)cc2c1OCC(=O)N(C)c1ccc([N+](=O)[O-])cc1 ZINC000170600455 569142771 /nfs/dbraw/zinc/14/27/71/569142771.db2.gz SXJYTPJZBTUIKC-UHFFFAOYSA-N 0 0 445.378 3.640 50 5 IHBARN COC(=O)c1cc(C(=O)Nc2cc(Br)cc3nc(C)oc32)cc([N+](=O)[O-])c1 ZINC000170600362 569142784 /nfs/dbraw/zinc/14/27/84/569142784.db2.gz OQTJUUNQQZTPHZ-UHFFFAOYSA-N 0 0 434.202 3.846 50 5 IHBARN CC[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1 ZINC000014318154 569158459 /nfs/dbraw/zinc/15/84/59/569158459.db2.gz LVTPUJIFDNADLG-KRWDZBQOSA-N 0 0 439.921 3.832 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-] ZINC000089651396 569160626 /nfs/dbraw/zinc/16/06/26/569160626.db2.gz DIVNTKCLLREADA-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)ccc21 ZINC000016817714 569162405 /nfs/dbraw/zinc/16/24/05/569162405.db2.gz YDJWWZKYDSNZBJ-CYBMUJFWSA-N 0 0 437.452 3.506 50 5 IHBARN Cc1c(C(N)=O)sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C(=O)OC(C)C ZINC000017094617 569172362 /nfs/dbraw/zinc/17/23/62/569172362.db2.gz ATCWTQRXCFOOND-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN COCCCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1csc(C)n1 ZINC000002150154 569186296 /nfs/dbraw/zinc/18/62/96/569186296.db2.gz ABORMTBKFQHIGP-UHFFFAOYSA-N 0 0 433.515 3.630 50 5 IHBARN COc1cc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC ZINC000002150306 569187271 /nfs/dbraw/zinc/18/72/71/569187271.db2.gz XPHOKDAUDJKFBE-UHFFFAOYSA-N 0 0 431.426 3.646 50 5 IHBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)c1 ZINC000027472419 569214000 /nfs/dbraw/zinc/21/40/00/569214000.db2.gz FAKSBHSUFKFRMG-HNNXBMFYSA-N 0 0 429.317 3.794 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1I ZINC000009113861 569293863 /nfs/dbraw/zinc/29/38/63/569293863.db2.gz PIAYABWIGNFIHW-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN O=C(c1ccc(Br)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000009541864 569297219 /nfs/dbraw/zinc/29/72/19/569297219.db2.gz PLZLYBQALWBQPC-UHFFFAOYSA-N 0 0 447.314 3.929 50 5 IHBARN O=C(Nc1ccc(Cl)c(CN2CCOCC2)c1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000225490296 569304001 /nfs/dbraw/zinc/30/40/01/569304001.db2.gz KRGWUPURVNHBSE-UHFFFAOYSA-N 0 0 430.892 3.907 50 5 IHBARN COC(=O)C1=C(N)Oc2c3ccccc3sc(=O)c2[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000012950515 569305189 /nfs/dbraw/zinc/30/51/89/569305189.db2.gz ZWMYPYRZVMVGFD-AWEZNQCLSA-N 0 0 444.852 3.691 50 5 IHBARN COC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc([N+](=O)[O-])c1 ZINC000012996304 569305964 /nfs/dbraw/zinc/30/59/64/569305964.db2.gz QTEXNRWAOQZULX-GOSISDBHSA-N 0 0 426.425 3.520 50 5 IHBARN CCOC(=O)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000013004030 569306105 /nfs/dbraw/zinc/30/61/05/569306105.db2.gz ZJFXGHMPSFOODB-HXUWFJFHSA-N 0 0 440.431 3.571 50 5 IHBARN CS(=O)(=O)c1ccc(Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)c([N+](=O)[O-])c1 ZINC000013121494 569310996 /nfs/dbraw/zinc/31/09/96/569310996.db2.gz QVLMRJQGYRWNOP-UHFFFAOYSA-N 0 0 429.328 3.916 50 5 IHBARN Cn1cnnc1S[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000013129617 569311258 /nfs/dbraw/zinc/31/12/58/569311258.db2.gz WTHIAXWXMQCBIW-OAHLLOKOSA-N 0 0 448.302 3.958 50 5 IHBARN COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccccc2)cc1 ZINC000013375933 569315198 /nfs/dbraw/zinc/31/51/98/569315198.db2.gz DDIOCCBYEJSFQN-PXLXIMEGSA-N 0 0 431.448 3.691 50 5 IHBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccccc3C)C2=O)cc1[N+](=O)[O-] ZINC000013940127 569321432 /nfs/dbraw/zinc/32/14/32/569321432.db2.gz MFJRNCFXAIVDGI-RUZDIDTESA-N 0 0 446.459 3.919 50 5 IHBARN COC(=O)c1cc(C(=O)NCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc([N+](=O)[O-])c1 ZINC000079071634 569324568 /nfs/dbraw/zinc/32/45/68/569324568.db2.gz GTFKPBKBAZVXPB-UHFFFAOYSA-N 0 0 443.456 3.701 50 5 IHBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000019800079 569329810 /nfs/dbraw/zinc/32/98/10/569329810.db2.gz KAECMUQFPLMFSI-UHFFFAOYSA-N 0 0 440.399 3.557 50 5 IHBARN COc1ccc(CCN/C=C2\c3ccccc3C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000019881291 569331536 /nfs/dbraw/zinc/33/15/36/569331536.db2.gz QTDXAXGZTSQUHO-LTGZKZEYSA-N 0 0 443.459 3.964 50 5 IHBARN Cc1nc(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316924 569393070 /nfs/dbraw/zinc/39/30/70/569393070.db2.gz XDVCACGROMBANN-UHFFFAOYSA-N 0 0 425.533 3.712 50 5 IHBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)Nc1ccccc1 ZINC000002459584 569403486 /nfs/dbraw/zinc/40/34/86/569403486.db2.gz KWGKEKHLHKXYCV-UHFFFAOYSA-N 0 0 440.506 3.520 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C)C[C@@H](C)CC2 ZINC000002601669 569410143 /nfs/dbraw/zinc/41/01/43/569410143.db2.gz WRHSXHWLUBEBFJ-LBPRGKRZSA-N 0 0 434.518 3.882 50 5 IHBARN Cc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4cccc(F)c4)n3)o2)c(C)c1[N+](=O)[O-] ZINC000002786205 569421162 /nfs/dbraw/zinc/42/11/62/569421162.db2.gz VHJIIUYAAXOWEX-UHFFFAOYSA-N 0 0 438.419 3.686 50 5 IHBARN Cc1nn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c(C)c1[N+](=O)[O-] ZINC000002789689 569421178 /nfs/dbraw/zinc/42/11/78/569421178.db2.gz XAXYDPIYKMAHQY-UHFFFAOYSA-N 0 0 435.469 3.858 50 5 IHBARN COc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)cc1[N+](=O)[O-] ZINC000002786886 569421248 /nfs/dbraw/zinc/42/12/48/569421248.db2.gz RKHJOPWESJOQCE-LLVKDONJSA-N 0 0 441.517 3.652 50 5 IHBARN COc1ccc(C=C2NC(=S)N(C3CCCCC3)C2=O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002793508 569422074 /nfs/dbraw/zinc/42/20/74/569422074.db2.gz XIDSELGDBUMAMG-ZDLGFXPLSA-N 0 0 441.513 3.650 50 5 IHBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 ZINC000002848134 569423343 /nfs/dbraw/zinc/42/33/43/569423343.db2.gz QHDLSKULUKSCQV-UHFFFAOYSA-N 0 0 443.481 3.907 50 5 IHBARN Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000002852903 569423475 /nfs/dbraw/zinc/42/34/75/569423475.db2.gz OFOUQGKBRMPFLI-UHFFFAOYSA-N 0 0 425.466 3.981 50 5 IHBARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000028924644 569423495 /nfs/dbraw/zinc/42/34/95/569423495.db2.gz MXSYNBHEYSTGQZ-OAQYLSRUSA-N 0 0 436.493 3.660 50 5 IHBARN Cc1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000002858745 569423512 /nfs/dbraw/zinc/42/35/12/569423512.db2.gz STCPWBRKDJVBKK-UHFFFAOYSA-N 0 0 443.456 3.876 50 5 IHBARN O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945853 569428179 /nfs/dbraw/zinc/42/81/79/569428179.db2.gz SLCWLBBCDIUPIC-NRFANRHFSA-N 0 0 438.459 3.620 50 5 IHBARN COc1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1ccco1 ZINC000002972109 569433342 /nfs/dbraw/zinc/43/33/42/569433342.db2.gz ZSHASBLFRUPYCR-UHFFFAOYSA-N 0 0 440.437 3.576 50 5 IHBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000002993103 569434901 /nfs/dbraw/zinc/43/49/01/569434901.db2.gz DLDYLEMTDXIVQY-DEOSSOPVSA-N 0 0 432.432 3.611 50 5 IHBARN O=C(Cc1ccccc1)N[C@@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003018972 569435316 /nfs/dbraw/zinc/43/53/16/569435316.db2.gz MQZULCAYPYRPHZ-HNNXBMFYSA-N 0 0 448.646 3.937 50 5 IHBARN CCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033026 569437852 /nfs/dbraw/zinc/43/78/52/569437852.db2.gz VCHRZVWPFNKOLT-FQEVSTJZSA-N 0 0 434.514 3.764 50 5 IHBARN Cc1ccccc1CN1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000029921338 569439402 /nfs/dbraw/zinc/43/94/02/569439402.db2.gz HFQHJXCMPUXNFY-UHFFFAOYSA-N 0 0 425.532 3.808 50 5 IHBARN COc1cc(/C=C/C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC(F)F ZINC000030014879 569440324 /nfs/dbraw/zinc/44/03/24/569440324.db2.gz KEFCVQNMZSJJOU-MDZDMXLPSA-N 0 0 435.427 3.861 50 5 IHBARN COc1ccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003163950 569441035 /nfs/dbraw/zinc/44/10/35/569441035.db2.gz GXJWJLBKSOCACY-GWCFXTLKSA-N 0 0 442.683 3.617 50 5 IHBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccco1 ZINC000003253902 569442996 /nfs/dbraw/zinc/44/29/96/569442996.db2.gz IJYAMRKBDPNVTH-UHFFFAOYSA-N 0 0 442.811 3.545 50 5 IHBARN CCCn1c(=O)c2ccccc2nc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003286379 569444135 /nfs/dbraw/zinc/44/41/35/569444135.db2.gz IZJSIYPNIIMPIP-CYBMUJFWSA-N 0 0 442.497 3.843 50 5 IHBARN CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1OCC ZINC000003441672 569451240 /nfs/dbraw/zinc/45/12/40/569451240.db2.gz MOPIAVVHEVKTQN-ZDUSSCGKSA-N 0 0 432.429 3.585 50 5 IHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCCc2cc(OC(F)F)ccc21 ZINC000058343455 569453375 /nfs/dbraw/zinc/45/33/75/569453375.db2.gz ZJUTUDNGEHWFLX-UHFFFAOYSA-N 0 0 447.394 3.864 50 5 IHBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1c1nnc2ccccn21 ZINC000031499600 569456618 /nfs/dbraw/zinc/45/66/18/569456618.db2.gz ZGVBKINFYNQFSL-IBGZPJMESA-N 0 0 434.500 3.995 50 5 IHBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1[N+](=O)[O-] ZINC000004177405 569460663 /nfs/dbraw/zinc/46/06/63/569460663.db2.gz SAYLONHVZHJJOE-UHFFFAOYSA-N 0 0 432.458 3.883 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 ZINC000008435255 569464199 /nfs/dbraw/zinc/46/41/99/569464199.db2.gz SABACYLMQLXUIB-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN COc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000008717311 569471001 /nfs/dbraw/zinc/47/10/01/569471001.db2.gz KOGWHGJGVQYYQU-UHFFFAOYSA-N 0 0 449.463 3.593 50 5 IHBARN C[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008825225 569477320 /nfs/dbraw/zinc/47/73/20/569477320.db2.gz FWTFMDXAPHWBET-KSKOPSKJSA-N 0 0 442.512 3.762 50 5 IHBARN Cc1nn(C)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000040034419 569483207 /nfs/dbraw/zinc/48/32/07/569483207.db2.gz WXYVADWWEGIINU-JTQLQIEISA-N 0 0 449.876 3.598 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000008901424 569484302 /nfs/dbraw/zinc/48/43/02/569484302.db2.gz LTHAOBVXJYRTGJ-UHFFFAOYSA-N 0 0 425.470 3.792 50 5 IHBARN O=[N+]([O-])c1cccc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)c1 ZINC000245234484 569500249 /nfs/dbraw/zinc/50/02/49/569500249.db2.gz BBJPPDOLVXDEKW-DHIUTWEWSA-N 0 0 435.505 3.897 50 5 IHBARN O=C(OCc1ccc(Br)cc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009114235 569502546 /nfs/dbraw/zinc/50/25/46/569502546.db2.gz JNJISPIUZCSOAE-UHFFFAOYSA-N 0 0 439.237 3.690 50 5 IHBARN CCc1c(C)sc2nc(Sc3ncccc3[N+](=O)[O-])n(C[C@@H]3CCCO3)c(=O)c12 ZINC000009121288 569504131 /nfs/dbraw/zinc/50/41/31/569504131.db2.gz WJCOPRDTEXLPCO-LBPRGKRZSA-N 0 0 432.527 3.962 50 5 IHBARN CCOc1ccc(Nc2nc(Nc3cc(OC)ccc3OC)nc(N)c2[N+](=O)[O-])cc1 ZINC000009158697 569508513 /nfs/dbraw/zinc/50/85/13/569508513.db2.gz OFNABMPFBPASKW-UHFFFAOYSA-N 0 0 426.433 3.870 50 5 IHBARN C[C@@H](Sc1nnc2ccccn21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166902 569508912 /nfs/dbraw/zinc/50/89/12/569508912.db2.gz FZVWTUMKEIKQEO-LLVKDONJSA-N 0 0 426.483 3.880 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000009244831 569515144 /nfs/dbraw/zinc/51/51/44/569515144.db2.gz RSROPSYVOOIRMO-FQEVSTJZSA-N 0 0 427.457 3.821 50 5 IHBARN CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009349059 569524621 /nfs/dbraw/zinc/52/46/21/569524621.db2.gz GICDLUUOIUNHSU-IBGZPJMESA-N 0 0 444.513 3.690 50 5 IHBARN COc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1OC ZINC000009404486 569529664 /nfs/dbraw/zinc/52/96/64/569529664.db2.gz WHCYJHQNGMYVMN-UHFFFAOYSA-N 0 0 426.454 3.797 50 5 IHBARN COc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1OC ZINC000009404484 569529676 /nfs/dbraw/zinc/52/96/76/569529676.db2.gz WOEUVTSHBLHVNM-UHFFFAOYSA-N 0 0 426.454 3.797 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1cc(F)ccc1F ZINC000009439883 569535158 /nfs/dbraw/zinc/53/51/58/569535158.db2.gz OQDSOPALRPPWCO-VIFPVBQESA-N 0 0 447.316 3.874 50 5 IHBARN Cc1cc(C)n2nc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc2n1 ZINC000009536076 569545558 /nfs/dbraw/zinc/54/55/58/569545558.db2.gz HCYPQYCIMODNBK-UHFFFAOYSA-N 0 0 441.498 3.504 50 5 IHBARN Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009631707 569553797 /nfs/dbraw/zinc/55/37/97/569553797.db2.gz IEXUTVUUTYGHKN-UHFFFAOYSA-N 0 0 433.877 3.687 50 5 IHBARN COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009715236 569563058 /nfs/dbraw/zinc/56/30/58/569563058.db2.gz WNOXIUMBHRWDTK-UHFFFAOYSA-N 0 0 442.346 3.573 50 5 IHBARN COc1cc(NC(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)cc1[N+](=O)[O-] ZINC000009715881 569563172 /nfs/dbraw/zinc/56/31/72/569563172.db2.gz YDXKISBRVYHALU-UHFFFAOYSA-N 0 0 427.240 3.943 50 5 IHBARN Cc1nc2c3ccccc3n3c(CCCC(=O)NCCc4ccc(Cl)cc4)nnc3n2n1 ZINC000009860204 569571817 /nfs/dbraw/zinc/57/18/17/569571817.db2.gz BGEZOSLBKBCCJX-UHFFFAOYSA-N 0 0 447.930 3.569 50 5 IHBARN COc1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c([N+](=O)[O-])c1 ZINC000009988351 569576838 /nfs/dbraw/zinc/57/68/38/569576838.db2.gz YZQLHWIOSMOQCR-UHFFFAOYSA-N 0 0 428.257 3.684 50 5 IHBARN O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2nc3ccc(Br)cc3s2)CC1 ZINC000010166303 569578216 /nfs/dbraw/zinc/57/82/16/569578216.db2.gz GKUSHFQGTDAIRB-UHFFFAOYSA-N 0 0 447.314 3.929 50 5 IHBARN Cc1nn(Cc2cccc(C(=O)Nc3ccc(Cn4cccn4)cc3)c2)c(C)c1[N+](=O)[O-] ZINC000000653390 193873388 /nfs/dbraw/zinc/87/33/88/193873388.db2.gz RUUUCQBQCVZCDT-UHFFFAOYSA-N 0 0 430.468 3.954 50 5 IHBARN O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000009569259 132231900 /nfs/dbraw/zinc/23/19/00/132231900.db2.gz ISJKIJTXSRFGTF-UHFFFAOYSA-N 0 0 437.477 3.989 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000009510128 132232363 /nfs/dbraw/zinc/23/23/63/132232363.db2.gz JZLPOZXJLGIOJN-MDZDMXLPSA-N 0 0 441.484 3.881 50 5 IHBARN C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000005025261 132274896 /nfs/dbraw/zinc/27/48/96/132274896.db2.gz NQPKXBIPYNWBFY-RNXZQOMOSA-N 0 0 426.561 3.681 50 5 IHBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 ZINC000008836027 132295745 /nfs/dbraw/zinc/29/57/45/132295745.db2.gz DANBXVKTTLHGQF-LJQANCHMSA-N 0 0 444.919 3.802 50 5 IHBARN COc1cc(CCC2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc(OC)c1 ZINC000009118649 132304363 /nfs/dbraw/zinc/30/43/63/132304363.db2.gz SXUVDAILXMTVFK-UHFFFAOYSA-N 0 0 448.541 3.865 50 5 IHBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000009194163 132308254 /nfs/dbraw/zinc/30/82/54/132308254.db2.gz VTLSPMXJRBPLCW-UHFFFAOYSA-N 0 0 438.528 3.865 50 5 IHBARN C[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccccc1 ZINC000009553753 132321311 /nfs/dbraw/zinc/32/13/11/132321311.db2.gz KDSLHSIESFHIOO-CYBMUJFWSA-N 0 0 429.420 3.513 50 5 IHBARN Cc1cc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009561609 132321591 /nfs/dbraw/zinc/32/15/91/132321591.db2.gz AHPRRCDXVYWYDY-UHFFFAOYSA-N 0 0 446.482 3.549 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCOCC1 ZINC000009907815 132331337 /nfs/dbraw/zinc/33/13/37/132331337.db2.gz FMECMUPRPIKTRR-UHFFFAOYSA-N 0 0 447.875 3.904 50 5 IHBARN CC(C)(C)NS(=O)(=O)c1ccc(Sc2nnc(-c3cccs3)o2)c([N+](=O)[O-])c1 ZINC000020667447 518771278 /nfs/dbraw/zinc/77/12/78/518771278.db2.gz AWFREBPBVSAOLO-UHFFFAOYSA-N 0 0 440.528 3.934 50 5 IHBARN CC(=O)N1CCN(c2ccc(C(=O)N[C@@H](CC(C)C)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012561530 519591965 /nfs/dbraw/zinc/59/19/65/519591965.db2.gz KEHXBUNHGQNTOB-NRFANRHFSA-N 0 0 438.528 3.781 50 5 IHBARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035894634 519740047 /nfs/dbraw/zinc/74/00/47/519740047.db2.gz VKHFUFCNHQQLQA-IFMALSPDSA-N 0 0 442.947 3.888 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1[C@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O ZINC000021091502 519758731 /nfs/dbraw/zinc/75/87/31/519758731.db2.gz RDYFKAGHKUXPCS-GOSISDBHSA-N 0 0 448.229 3.522 50 5 IHBARN CCCCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766824 520440214 /nfs/dbraw/zinc/44/02/14/520440214.db2.gz GECASIOPAGNCJY-OAQYLSRUSA-N 0 0 443.500 3.638 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2[N+](=O)[O-])CC1 ZINC000012578800 521041814 /nfs/dbraw/zinc/04/18/14/521041814.db2.gz FPXZKFSKNMCGIA-UHFFFAOYSA-N 0 0 438.484 3.721 50 5 IHBARN CCOC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000012910406 521078999 /nfs/dbraw/zinc/07/89/99/521078999.db2.gz HCBXPSBROXUYLG-FQEVSTJZSA-N 0 0 440.431 3.571 50 5 IHBARN CCOC(=O)c1oc2ccccc2c1COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 ZINC000021976559 521609602 /nfs/dbraw/zinc/60/96/02/521609602.db2.gz LOZAUKQLVQJZFX-UHFFFAOYSA-N 0 0 427.365 3.661 50 5 IHBARN CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1)C(=O)CC(C)(C)C ZINC000035945935 522451632 /nfs/dbraw/zinc/45/16/32/522451632.db2.gz WZOSYJFWYCWENF-GOSISDBHSA-N 0 0 426.473 3.760 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000017102795 522982154 /nfs/dbraw/zinc/98/21/54/522982154.db2.gz PAKHRRIAKUUAFC-UHFFFAOYSA-N 0 0 438.912 3.911 50 5 IHBARN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000032967194 523361234 /nfs/dbraw/zinc/36/12/34/523361234.db2.gz CWWGPSZUZSVXLL-INIZCTEOSA-N 0 0 448.859 3.568 50 5 IHBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000012420374 523593005 /nfs/dbraw/zinc/59/30/05/523593005.db2.gz ZNQUDZLFZRTMDS-DEOSSOPVSA-N 0 0 432.432 3.611 50 5 IHBARN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000035894478 523996737 /nfs/dbraw/zinc/99/67/37/523996737.db2.gz NOOSMLIVTUOHGP-LZFQIVBZSA-N 0 0 426.492 3.516 50 5 IHBARN C[C@@H]1CCCN(S(=O)(=O)c2cc3c(=O)nc4ccc(Cl)cn4c3cc2Cl)C1 ZINC000012417775 524242194 /nfs/dbraw/zinc/24/21/94/524242194.db2.gz XNBGJMMGQKLYIF-LLVKDONJSA-N 0 0 426.325 3.575 50 5 IHBARN COc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)nn1 ZINC000022484695 524270188 /nfs/dbraw/zinc/27/01/88/524270188.db2.gz GJIWHWHSGJQQFS-MRXNPFEDSA-N 0 0 433.468 3.916 50 5 IHBARN COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000021709559 525173800 /nfs/dbraw/zinc/17/38/00/525173800.db2.gz BYTPPRBSNXYCKR-OAQYLSRUSA-N 0 0 443.500 3.995 50 5 IHBARN C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1 ZINC000012539102 525890710 /nfs/dbraw/zinc/89/07/10/525890710.db2.gz YKNCBSMJJVEPBW-INIZCTEOSA-N 0 0 443.475 3.928 50 5 IHBARN O=C(c1ccc(Br)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015799177 526662861 /nfs/dbraw/zinc/66/28/61/526662861.db2.gz VWDLLODOTHYDJS-UHFFFAOYSA-N 0 0 448.195 3.932 50 5 IHBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020738813 527110083 /nfs/dbraw/zinc/11/00/83/527110083.db2.gz QJGHWKONONPYJD-WOJBJXKFSA-N 0 0 434.496 3.601 50 5 IHBARN O=C(Nc1ccc(Br)cc1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000015882818 527156285 /nfs/dbraw/zinc/15/62/85/527156285.db2.gz MVQWZKOLMGCBMX-UHFFFAOYSA-N 0 0 428.242 3.820 50 5 IHBARN Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000012342276 527157835 /nfs/dbraw/zinc/15/78/35/527157835.db2.gz CLMGQSRRKRTBEZ-UHFFFAOYSA-N 0 0 445.391 3.763 50 5 IHBARN O=[N+]([O-])c1cccc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)c1 ZINC000012376833 527393760 /nfs/dbraw/zinc/39/37/60/527393760.db2.gz BBJPPDOLVXDEKW-PKTZIBPZSA-N 0 0 435.505 3.897 50 5 IHBARN O=c1c2ccccc2sc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 ZINC000008994320 556239262 /nfs/dbraw/zinc/23/92/62/556239262.db2.gz DNGWYYJTKICXEJ-UHFFFAOYSA-N 0 0 425.487 3.987 50 5 IHBARN O=C(CN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O)N1CCOCC1 ZINC000009323554 556281390 /nfs/dbraw/zinc/28/13/90/556281390.db2.gz LGUFAAMJPMNQAJ-KGENOOAVSA-N 0 0 432.501 3.888 50 5 IHBARN CN(c1ccc(Oc2nc3ccccn3c2[N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032808452 556368517 /nfs/dbraw/zinc/36/85/17/556368517.db2.gz CSHGRCCGCOKZNH-UHFFFAOYSA-N 0 0 442.428 3.999 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccccc1F ZINC000229917450 556406652 /nfs/dbraw/zinc/40/66/52/556406652.db2.gz FIFWEEJBBWAZQK-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000229927904 556408541 /nfs/dbraw/zinc/40/85/41/556408541.db2.gz LEDCWLZFYZHCKR-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(I)cc2Cl)cc1 ZINC000032631641 556411621 /nfs/dbraw/zinc/41/16/21/556411621.db2.gz PEZKLYSPTDFUDL-UHFFFAOYSA-N 0 0 438.630 3.654 50 5 IHBARN CCOc1cc(C(=O)Nc2c(C)cccc2C(=O)N2CCCC2)c([N+](=O)[O-])cc1OC ZINC000032832128 556417380 /nfs/dbraw/zinc/41/73/80/556417380.db2.gz MJCZTSROUJLFOI-UHFFFAOYSA-N 0 0 427.457 3.799 50 5 IHBARN COc1ccc(CN2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)CC2)cc1F ZINC000032722524 556548022 /nfs/dbraw/zinc/54/80/22/556548022.db2.gz LKJFTPQTUUVMSL-UHFFFAOYSA-N 0 0 429.473 3.915 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CCCC[C@H]1n1cccn1 ZINC000072307299 556562153 /nfs/dbraw/zinc/56/21/53/556562153.db2.gz OXIXZURESXHDCJ-AZUAARDMSA-N 0 0 447.561 3.952 50 5 IHBARN COc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000016267610 556595925 /nfs/dbraw/zinc/59/59/25/556595925.db2.gz UFOVZIODGJYWJD-UHFFFAOYSA-N 0 0 437.246 3.828 50 5 IHBARN Cc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)nc2c3ccccc3oc(=O)c12 ZINC000011726702 556647893 /nfs/dbraw/zinc/64/78/93/556647893.db2.gz BCNHUEPDZZRLDC-UHFFFAOYSA-N 0 0 427.416 3.555 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000100722375 556657489 /nfs/dbraw/zinc/65/74/89/556657489.db2.gz ILTXKNHWZXTCFB-YPAWHYETSA-N 0 0 429.432 3.642 50 5 IHBARN COc1ccc([C@@H]2[C@@H]3CC(C)(C)OCC3=NN2C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000013509939 556666752 /nfs/dbraw/zinc/66/67/52/556666752.db2.gz UFFFDFKPRJCDEL-DYESRHJHSA-N 0 0 439.468 3.980 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000248230555 556676582 /nfs/dbraw/zinc/67/65/82/556676582.db2.gz AGYXVVSRSPFRSQ-CGXNFDGLSA-N 0 0 445.475 3.725 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591406 556700538 /nfs/dbraw/zinc/70/05/38/556700538.db2.gz RZIZXBJOEQRCSX-UTSGNWPNSA-N 0 0 446.438 3.505 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013625093 556703736 /nfs/dbraw/zinc/70/37/36/556703736.db2.gz HBIYUJWQOMLMIR-UTSGNWPNSA-N 0 0 446.438 3.505 50 5 IHBARN O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000062580220 556835582 /nfs/dbraw/zinc/83/55/82/556835582.db2.gz OKPFTGVADWUCBK-UHFFFAOYSA-N 0 0 431.496 3.616 50 5 IHBARN Cc1c(NCCCN2CCOCC2)c([N+](=O)[O-])cc([N+](=O)[O-])c1NCCc1ccccc1 ZINC000019638276 556836418 /nfs/dbraw/zinc/83/64/18/556836418.db2.gz FETQKODAQKKSTB-UHFFFAOYSA-N 0 0 443.504 3.600 50 5 IHBARN COc1ccc(-c2noc([C@H](NC(=O)COc3ccc([N+](=O)[O-])cc3)C(C)C)n2)cc1 ZINC000334161532 556837146 /nfs/dbraw/zinc/83/71/46/556837146.db2.gz BQBIGYTWLYNRRP-LJQANCHMSA-N 0 0 426.429 3.546 50 5 IHBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C(N)=O ZINC000096602274 556837805 /nfs/dbraw/zinc/83/78/05/556837805.db2.gz ZXSRSUTWBQBSQD-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000017244621 557044041 /nfs/dbraw/zinc/04/40/41/557044041.db2.gz IQDYCUBWFYTYQL-GASCZTMLSA-N 0 0 447.513 3.522 50 5 IHBARN CC(C)OC(=O)C[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-] ZINC000049590275 557116925 /nfs/dbraw/zinc/11/69/25/557116925.db2.gz WZKUQENNEDXQCG-GOSISDBHSA-N 0 0 430.432 3.896 50 5 IHBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccc(F)cc3)nn12)N1CCCCC1 ZINC000585157957 557119338 /nfs/dbraw/zinc/11/93/38/557119338.db2.gz WRZJCQHJLJWMLM-UHFFFAOYSA-N 0 0 449.511 3.548 50 5 IHBARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC[C@@H]1CCCO1 ZINC000000628608 557121025 /nfs/dbraw/zinc/12/10/25/557121025.db2.gz VEGCMRRTCKDGEJ-BTYIYWSLSA-N 0 0 434.452 3.956 50 5 IHBARN CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000004819311 557136076 /nfs/dbraw/zinc/13/60/76/557136076.db2.gz CUHSLNNQKITDKR-KRWDZBQOSA-N 0 0 427.501 3.752 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000000715309 557148116 /nfs/dbraw/zinc/14/81/16/557148116.db2.gz DGLXJNYFVASCGZ-OAQYLSRUSA-N 0 0 429.432 3.749 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000000792978 557192831 /nfs/dbraw/zinc/19/28/31/557192831.db2.gz AYSNUGQUKSMWHX-GJZGRUSLSA-N 0 0 431.514 3.822 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000100937081 557202691 /nfs/dbraw/zinc/20/26/91/557202691.db2.gz KKWLEQOPCNKWOY-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN C[C@@H](OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(=O)N1c2ccccc2C[C@H]1C ZINC000032950515 557236484 /nfs/dbraw/zinc/23/64/84/557236484.db2.gz NOVFJOYNNXTEIP-IAGOWNOFSA-N 0 0 437.496 3.721 50 5 IHBARN Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 ZINC000101127844 557260700 /nfs/dbraw/zinc/26/07/00/557260700.db2.gz MFQIGIHBSNRMFX-RTBURBONSA-N 0 0 448.479 3.519 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102718617 557375175 /nfs/dbraw/zinc/37/51/75/557375175.db2.gz MNUHBILPENDACX-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000000871960 557840971 /nfs/dbraw/zinc/84/09/71/557840971.db2.gz OVEMWIXDJZAYDX-UHFFFAOYSA-N 0 0 433.486 3.794 50 5 IHBARN O=C(COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)N[C@H]1CCCc2ccccc21 ZINC000025036749 557846621 /nfs/dbraw/zinc/84/66/21/557846621.db2.gz PDGWNKICTPKUIG-FQEVSTJZSA-N 0 0 437.496 3.548 50 5 IHBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccc(OC)cc4oc3nc2-c2ccco2)cc1 ZINC000002434180 562927688 /nfs/dbraw/zinc/92/76/88/562927688.db2.gz CUMRKQQJHRKDGD-UHFFFAOYSA-N 0 0 430.416 3.828 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000003450435 562936000 /nfs/dbraw/zinc/93/60/00/562936000.db2.gz NPZOSIJQWMAQNP-AISYJPRCSA-N 0 0 441.440 3.600 50 5 aggregator IHBARN CCOc1ccc(NC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1 ZINC000003878136 562939178 /nfs/dbraw/zinc/93/91/78/562939178.db2.gz VZSJOCLGTBRCDQ-UXBLZVDNSA-N 0 0 431.470 3.537 50 5 IHBARN CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008666233 562960417 /nfs/dbraw/zinc/96/04/17/562960417.db2.gz BHINKXRDEGYZGR-UHFFFAOYSA-N 0 0 434.905 3.919 50 5 aggregator IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009411251 562970329 /nfs/dbraw/zinc/97/03/29/562970329.db2.gz QQBYRVNMFSFQIA-OAHLLOKOSA-N 0 0 443.308 3.731 50 5 IHBARN O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000037867253 563095956 /nfs/dbraw/zinc/09/59/56/563095956.db2.gz AMRPUWHNUVBZSW-UHFFFAOYSA-N 0 0 442.419 3.576 50 5 IHBARN Cc1cc(Br)cc(C)c1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000938619 568637806 /nfs/dbraw/zinc/63/78/06/568637806.db2.gz AEWGAMUUOMNVFE-UHFFFAOYSA-N 0 0 447.241 3.566 50 5 IHBARN Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(Br)cn2)o1 ZINC000001001998 568649854 /nfs/dbraw/zinc/64/98/54/568649854.db2.gz HPSXPKYEYZRSJE-UHFFFAOYSA-N 0 0 440.641 3.804 50 5 IHBARN CCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001069619 568655593 /nfs/dbraw/zinc/65/55/93/568655593.db2.gz JFQBCFZHRXSLOQ-IBGZPJMESA-N 0 0 427.482 3.699 50 5 IHBARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 ZINC000001062313 568656039 /nfs/dbraw/zinc/65/60/39/568656039.db2.gz DIRRWUSLDBXNFR-ZQFKLAOWSA-N 0 0 440.455 3.870 50 5 IHBARN COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000001087571 568657773 /nfs/dbraw/zinc/65/77/73/568657773.db2.gz GGWYYPBMPAFXIV-OAQYLSRUSA-N 0 0 447.451 3.591 50 5 IHBARN Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1[N+](=O)[O-] ZINC000001126401 568659385 /nfs/dbraw/zinc/65/93/85/568659385.db2.gz DKTSHXWMLNLXKL-UHFFFAOYSA-N 0 0 439.493 3.677 50 5 IHBARN O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000001167713 568664272 /nfs/dbraw/zinc/66/42/72/568664272.db2.gz YVCPYIDLYRXWFO-HNNXBMFYSA-N 0 0 429.498 3.696 50 5 IHBARN COc1ccc(Br)cc1/C=C1\N=C(c2ccc(OC)c([N+](=O)[O-])c2)OC1=O ZINC000015217139 568732361 /nfs/dbraw/zinc/73/23/61/568732361.db2.gz JPQVRVNKAKURGP-JYRVWZFOSA-N 0 0 433.214 3.719 50 5 IHBARN O=c1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000031593511 568740615 /nfs/dbraw/zinc/74/06/15/568740615.db2.gz XNDMOMNIWJCSFD-UHFFFAOYSA-N 0 0 448.544 3.594 50 5 IHBARN CSc1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(C(N)=O)c2)cc1[N+](=O)[O-] ZINC000025820812 568783867 /nfs/dbraw/zinc/78/38/67/568783867.db2.gz VSUPLOOHTZMVEP-UHFFFAOYSA-N 0 0 449.488 3.577 50 5 IHBARN COc1cc(OC)c(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 ZINC000001416603 568790570 /nfs/dbraw/zinc/79/05/70/568790570.db2.gz VVFKNFLMUABGSB-VCHYOVAHSA-N 0 0 430.438 3.857 50 5 IHBARN COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000001417273 568790988 /nfs/dbraw/zinc/79/09/88/568790988.db2.gz CWIHVHQYYICNMT-GIJQJNRQSA-N 0 0 430.438 3.857 50 5 IHBARN O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCC(c2nc3ccccc3s2)CC1 ZINC000015534378 568796992 /nfs/dbraw/zinc/79/69/92/568796992.db2.gz INDXQDAHHMPNFO-UHFFFAOYSA-N 0 0 425.466 3.996 50 5 IHBARN O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000015536402 568797003 /nfs/dbraw/zinc/79/70/03/568797003.db2.gz LPHFKUPOXVFJDY-ZDUSSCGKSA-N 0 0 425.466 3.996 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000016285977 568875293 /nfs/dbraw/zinc/87/52/93/568875293.db2.gz GTFYGHMFCMYGKH-UHFFFAOYSA-N 0 0 440.485 3.562 50 5 IHBARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000016319184 568876864 /nfs/dbraw/zinc/87/68/64/568876864.db2.gz UWBFNXPKVGGZPF-OAHLLOKOSA-N 0 0 437.452 3.649 50 5 IHBARN Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137587547 568880305 /nfs/dbraw/zinc/88/03/05/568880305.db2.gz KQVZEZIPDVBIAL-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccc2)ccc1NCCc1ccccc1 ZINC000006446138 568906856 /nfs/dbraw/zinc/90/68/56/568906856.db2.gz OMIYEWJURFKMET-UHFFFAOYSA-N 0 0 425.510 3.770 50 5 IHBARN Cc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001876937 568917247 /nfs/dbraw/zinc/91/72/47/568917247.db2.gz GDXGDMGOEMTSDD-KRWDZBQOSA-N 0 0 434.433 3.919 50 5 IHBARN CCCCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766823 568919887 /nfs/dbraw/zinc/91/98/87/568919887.db2.gz GECASIOPAGNCJY-NRFANRHFSA-N 0 0 443.500 3.638 50 5 IHBARN O=Cc1ccc(OCc2cccc(COc3ccc(C=O)cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1 ZINC000001952780 568923889 /nfs/dbraw/zinc/92/38/89/568923889.db2.gz WUXWBYSEYOTCBX-UHFFFAOYSA-N 0 0 437.364 3.681 50 5 IHBARN CC1=Nc2nnnn2[C@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000036067928 568945317 /nfs/dbraw/zinc/94/53/17/568945317.db2.gz PETDXQJVMLUHAJ-WGGKBWNUSA-N 0 0 440.504 3.874 50 5 IHBARN O=C(Nc1ccccc1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311370 568997134 /nfs/dbraw/zinc/99/71/34/568997134.db2.gz BXUYXMYLQAAYEB-JOCHJYFZSA-N 0 0 436.512 3.550 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000036331892 569076653 /nfs/dbraw/zinc/07/66/53/569076653.db2.gz VRQIOTWNTSFMEU-AYPBNUJASA-N 0 0 435.411 3.703 50 5 IHBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2cccc(OCCn3cccn3)c2)cc1OC ZINC000036396915 569099974 /nfs/dbraw/zinc/09/99/74/569099974.db2.gz GRPWGRAYZCNSCT-UHFFFAOYSA-N 0 0 426.429 3.530 50 5 IHBARN COc1ccc(OCCSc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])cc1 ZINC000013135205 569125678 /nfs/dbraw/zinc/12/56/78/569125678.db2.gz IAYPCEVIHUMFOB-UHFFFAOYSA-N 0 0 440.543 3.851 50 5 IHBARN COc1cc(F)c(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)cc1OC ZINC000240471677 569146717 /nfs/dbraw/zinc/14/67/17/569146717.db2.gz GDTMXVMHPXPJAU-UHFFFAOYSA-N 0 0 425.221 3.859 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000089773077 569162527 /nfs/dbraw/zinc/16/25/27/569162527.db2.gz SOISUSHPNYWVIV-UHFFFAOYSA-N 0 0 447.296 3.502 50 5 IHBARN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000017098660 569173780 /nfs/dbraw/zinc/17/37/80/569173780.db2.gz PHSCTWCKILYAQT-UHFFFAOYSA-N 0 0 433.877 3.687 50 5 IHBARN COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000017101348 569173812 /nfs/dbraw/zinc/17/38/12/569173812.db2.gz BHNHEMFMZLWQAN-UHFFFAOYSA-N 0 0 437.481 3.692 50 5 IHBARN COC(=O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000027520472 569218092 /nfs/dbraw/zinc/21/80/92/569218092.db2.gz XSVCJGJAJPZMJL-AUWJEWJLSA-N 0 0 425.224 3.854 50 5 IHBARN CC[C@@H](C)NC(=O)c1c(N)n(-c2cc([N+](=O)[O-])ccc2OC)c2nc3ccccc3nc21 ZINC000002367505 569288494 /nfs/dbraw/zinc/28/84/94/569288494.db2.gz PIOCLJPQZVDJMX-GFCCVEGCSA-N 0 0 434.456 3.601 50 5 IHBARN COCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002375284 569289327 /nfs/dbraw/zinc/28/93/27/569289327.db2.gz DOKBTGJRGWJJCQ-UHFFFAOYSA-N 0 0 435.871 3.592 50 5 IHBARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O ZINC000008875165 569291611 /nfs/dbraw/zinc/29/16/11/569291611.db2.gz BITXYBQQEMEYPV-JDAJCMJVSA-N 0 0 446.437 3.851 50 5 IHBARN Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000008913945 569292217 /nfs/dbraw/zinc/29/22/17/569292217.db2.gz FHRSCBUHMVARSF-UHFFFAOYSA-N 0 0 449.511 3.973 50 5 IHBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000009259432 569294821 /nfs/dbraw/zinc/29/48/21/569294821.db2.gz DPFNIFCUMHVRKN-WOJGMQOQSA-N 0 0 442.449 3.773 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000009891910 569298285 /nfs/dbraw/zinc/29/82/85/569298285.db2.gz UYLQSKWUDYXBMV-UHFFFAOYSA-N 0 0 430.313 3.721 50 5 IHBARN Cc1ccccc1NC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)CCCC4 ZINC000002416136 569301470 /nfs/dbraw/zinc/30/14/70/569301470.db2.gz HZJBQELMOYGENS-UHFFFAOYSA-N 0 0 449.565 3.905 50 5 IHBARN O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000013130300 569311264 /nfs/dbraw/zinc/31/12/64/569311264.db2.gz WJAOEURWPYSIEE-UHFFFAOYSA-N 0 0 439.482 3.572 50 5 IHBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000019630676 569324069 /nfs/dbraw/zinc/32/40/69/569324069.db2.gz YROUKMMEXXXVIN-UHFFFAOYSA-N 0 0 439.877 3.749 50 5 IHBARN CCOc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1 ZINC000020035558 569332486 /nfs/dbraw/zinc/33/24/86/569332486.db2.gz YVKSFBNSGMWLIN-QGZVFWFLSA-N 0 0 428.470 3.741 50 5 IHBARN CCOc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1 ZINC000020035554 569332629 /nfs/dbraw/zinc/33/26/29/569332629.db2.gz YVKSFBNSGMWLIN-KRWDZBQOSA-N 0 0 428.470 3.741 50 5 IHBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1 ZINC000020151672 569336456 /nfs/dbraw/zinc/33/64/56/569336456.db2.gz IKTRYJNTOXJWSH-UHFFFAOYSA-N 0 0 425.441 3.926 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc43)CC2)cc1 ZINC000020354992 569361264 /nfs/dbraw/zinc/36/12/64/569361264.db2.gz YAIPHROMDNSGLA-UHFFFAOYSA-N 0 0 426.480 3.850 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOC[C@H]1C1CC1 ZINC000095446189 569367306 /nfs/dbraw/zinc/36/73/06/569367306.db2.gz JJJSOVDVAGOUFV-IBGZPJMESA-N 0 0 437.905 3.664 50 5 IHBARN Cc1c(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cccc1[N+](=O)[O-] ZINC000095929348 569375306 /nfs/dbraw/zinc/37/53/06/569375306.db2.gz IZNKSVQXZOAISE-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN Cc1nc(CC(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317223 569393160 /nfs/dbraw/zinc/39/31/60/569393160.db2.gz VKMURHDPEJJGJX-UHFFFAOYSA-N 0 0 439.560 3.787 50 5 IHBARN CCc1nc(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317588 569393524 /nfs/dbraw/zinc/39/35/24/569393524.db2.gz NQAUZLZKJXDSCJ-UHFFFAOYSA-N 0 0 449.555 3.864 50 5 IHBARN COC(=O)CSc1cc([N+](=O)[O-])cc2c1c([C@@H]1OCCS1)nn2-c1ccccc1 ZINC000002601105 569410009 /nfs/dbraw/zinc/41/00/09/569410009.db2.gz FQAPXMXRLSKHHI-LJQANCHMSA-N 0 0 431.495 3.961 50 5 IHBARN O=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002634125 569412789 /nfs/dbraw/zinc/41/27/89/569412789.db2.gz XKIFMNJQLJFQPO-UHFFFAOYSA-N 0 0 437.840 3.815 50 5 IHBARN C[C@H](OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002636230 569413054 /nfs/dbraw/zinc/41/30/54/569413054.db2.gz AYEVHBGUORVMSL-JTQLQIEISA-N 0 0 432.845 3.951 50 5 IHBARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000002657066 569415470 /nfs/dbraw/zinc/41/54/70/569415470.db2.gz VUIMJEFRGWXMNC-UHFFFAOYSA-N 0 0 445.541 3.868 50 5 IHBARN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002830713 569423131 /nfs/dbraw/zinc/42/31/31/569423131.db2.gz BVHVPPHPQVARGN-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000002861494 569423674 /nfs/dbraw/zinc/42/36/74/569423674.db2.gz MWOKDSNTTWUECB-UHFFFAOYSA-N 0 0 440.427 3.756 50 5 IHBARN Cc1cc2nc3s/c(=C\c4ccc(Br)c([N+](=O)[O-])c4)c(=O)n3c2cc1C ZINC000002915039 569424801 /nfs/dbraw/zinc/42/48/01/569424801.db2.gz ZEYARYMLVOARDQ-PXNMLYILSA-N 0 0 430.283 3.744 50 5 IHBARN O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc([N+](=O)[O-])cc1 ZINC000056949865 569428314 /nfs/dbraw/zinc/42/83/14/569428314.db2.gz ROSQCFFFAGLDTG-UHFFFAOYSA-N 0 0 439.443 3.588 50 5 IHBARN COc1ccc(C)cc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470946 569435566 /nfs/dbraw/zinc/43/55/66/569435566.db2.gz JUUHSUQCRIMPIC-QGZVFWFLSA-N 0 0 449.511 3.609 50 5 IHBARN COc1ccc(C)cc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470947 569435596 /nfs/dbraw/zinc/43/55/96/569435596.db2.gz JUUHSUQCRIMPIC-KRWDZBQOSA-N 0 0 449.511 3.609 50 5 IHBARN CCOC(=O)[C@@H](C(C)C)N(Cc1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033102 569437805 /nfs/dbraw/zinc/43/78/05/569437805.db2.gz MYIRLRDBIMWTTC-HXUWFJFHSA-N 0 0 434.514 3.682 50 5 IHBARN O=C(OCC(F)(F)C(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000003138274 569440666 /nfs/dbraw/zinc/44/06/66/569440666.db2.gz VFDRIASCAHVXHE-UHFFFAOYSA-N 0 0 428.250 3.772 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(I)cc1 ZINC000003165397 569441101 /nfs/dbraw/zinc/44/11/01/569441101.db2.gz DKLSXOQTXQCUDJ-UHFFFAOYSA-N 0 0 432.601 3.870 50 5 IHBARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000003199271 569441541 /nfs/dbraw/zinc/44/15/41/569441541.db2.gz JDLHZSBHEVZHOH-UHFFFAOYSA-N 0 0 435.502 3.666 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCNc1nc2ccccc2s1 ZINC000030587674 569444217 /nfs/dbraw/zinc/44/42/17/569444217.db2.gz FNXYCZKVAPGXEK-UHFFFAOYSA-N 0 0 447.542 3.513 50 5 IHBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)NCc1ccccc1 ZINC000003308965 569445360 /nfs/dbraw/zinc/44/53/60/569445360.db2.gz TYNLLAFVWCBJBK-UHFFFAOYSA-N 0 0 446.488 3.702 50 5 IHBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H]3CCc4nccn4C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058169315 569449253 /nfs/dbraw/zinc/44/92/53/569449253.db2.gz GKSFHIBADCMBRE-MRXNPFEDSA-N 0 0 441.513 3.636 50 5 IHBARN O=C(NC[C@H]1CCCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1)Nc1cccc(F)c1 ZINC000058218581 569450627 /nfs/dbraw/zinc/45/06/27/569450627.db2.gz YOTHSPHPMJWGEI-MRXNPFEDSA-N 0 0 443.479 3.596 50 5 IHBARN CCCOC(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1 ZINC000003449623 569451539 /nfs/dbraw/zinc/45/15/39/569451539.db2.gz JIVPWNWRDRBRMJ-UHFFFAOYSA-N 0 0 441.469 3.694 50 5 IHBARN C[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn43)cc2[N+](=O)[O-])C1 ZINC000031500333 569456610 /nfs/dbraw/zinc/45/66/10/569456610.db2.gz HAZQOZPPBDFGEG-VQIMIIECSA-N 0 0 434.500 3.851 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2cc(Cl)cc(Cl)c2OC)C([N+](=O)[O-])=C2CCCCN2[C@@]1(C)O ZINC000004065769 569458574 /nfs/dbraw/zinc/45/85/74/569458574.db2.gz RXVZXHIEEBHUIS-DOXZYTNZSA-N 0 0 445.299 3.571 50 5 IHBARN O=C(NCCSCc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000032341496 569461353 /nfs/dbraw/zinc/46/13/53/569461353.db2.gz KUPUNOJIFPFXCD-UHFFFAOYSA-N 0 0 435.933 3.748 50 5 IHBARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(c2nccs2)C1=O ZINC000008739838 569472493 /nfs/dbraw/zinc/47/24/93/569472493.db2.gz WVCNXBZKIBLYLI-QGZVFWFLSA-N 0 0 435.417 3.916 50 5 IHBARN Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc21 ZINC000008809780 569476537 /nfs/dbraw/zinc/47/65/37/569476537.db2.gz ZBVWPGMHOSEMOT-UHFFFAOYSA-N 0 0 428.861 3.809 50 5 IHBARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)ccc1Cl ZINC000008852268 569479445 /nfs/dbraw/zinc/47/94/45/569479445.db2.gz AIUWBUACSPQSGI-UHFFFAOYSA-N 0 0 429.857 3.670 50 5 IHBARN Cc1nn(C)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000040034420 569483208 /nfs/dbraw/zinc/48/32/08/569483208.db2.gz WXYVADWWEGIINU-SNVBAGLBSA-N 0 0 449.876 3.598 50 5 IHBARN CCOC(=O)[C@@H](C)Sc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008923803 569487049 /nfs/dbraw/zinc/48/70/49/569487049.db2.gz WLFORYMMZYPPEX-GFCCVEGCSA-N 0 0 438.465 3.819 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc(COCC(F)(F)F)cc2)sc1Cl ZINC000040152945 569493585 /nfs/dbraw/zinc/49/35/85/569493585.db2.gz ZUNHSDUKNVEQDF-UHFFFAOYSA-N 0 0 444.840 3.867 50 5 IHBARN CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2)cc1 ZINC000008995664 569495727 /nfs/dbraw/zinc/49/57/27/569495727.db2.gz SXGDKHOKDUKTOO-UHFFFAOYSA-N 0 0 443.257 3.718 50 5 IHBARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000009128170 569505371 /nfs/dbraw/zinc/50/53/71/569505371.db2.gz GRVJPHBSOABVHE-UHFFFAOYSA-N 0 0 442.449 3.891 50 5 IHBARN CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009392204 569529068 /nfs/dbraw/zinc/52/90/68/569529068.db2.gz POKCUOYBTZMCLF-IBGZPJMESA-N 0 0 444.513 3.690 50 5 IHBARN COc1cc(NC(=O)COc2ccc3c(c2)oc(=O)c2ccccc32)cc(OC)c1OC ZINC000009409600 569531070 /nfs/dbraw/zinc/53/10/70/569531070.db2.gz FYDFIWYQCOUNBG-UHFFFAOYSA-N 0 0 435.432 3.990 50 5 IHBARN O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000009415626 569532229 /nfs/dbraw/zinc/53/22/29/569532229.db2.gz VGZHNHRSMJIDKX-UHFFFAOYSA-N 0 0 440.506 3.520 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 ZINC000009446120 569535838 /nfs/dbraw/zinc/53/58/38/569535838.db2.gz BLIJAFAGQGMFFD-UHFFFAOYSA-N 0 0 441.465 3.681 50 5 IHBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc1 ZINC000009597130 569550898 /nfs/dbraw/zinc/55/08/98/569550898.db2.gz GBMBOZWTRPXLST-UHFFFAOYSA-N 0 0 426.502 3.595 50 5 IHBARN CCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(Cc1ccccc1)c3=O ZINC000009599121 569551186 /nfs/dbraw/zinc/55/11/86/569551186.db2.gz WFRIQHKGXPQDGQ-UHFFFAOYSA-N 0 0 431.496 3.590 50 5 IHBARN C[C@@H](NC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(-n2cncn2)cc1 ZINC000009703793 569561377 /nfs/dbraw/zinc/56/13/77/569561377.db2.gz GFXYXNORFIXGIH-OLZOCXBDSA-N 0 0 448.405 3.872 50 5 IHBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009708338 569561967 /nfs/dbraw/zinc/56/19/67/569561967.db2.gz GRGQPJSCTPMJRP-LJQANCHMSA-N 0 0 436.493 3.515 50 5 IHBARN CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000009761876 569566344 /nfs/dbraw/zinc/56/63/44/569566344.db2.gz FJVMTXBZVXXPON-UHFFFAOYSA-N 0 0 429.816 3.550 50 5 IHBARN O=c1c2c3c(sc2nc(Sc2ncccc2[N+](=O)[O-])n1C[C@H]1CCCO1)CCCC3 ZINC000009957036 569574820 /nfs/dbraw/zinc/57/48/20/569574820.db2.gz MHRZNSKVTIEGRS-GFCCVEGCSA-N 0 0 444.538 3.970 50 5 IHBARN CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000008814556 132294712 /nfs/dbraw/zinc/29/47/12/132294712.db2.gz UONGBQDGZLDGOL-PGRDOPGGSA-N 0 0 436.493 3.561 50 5 IHBARN O=C(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008854752 132296199 /nfs/dbraw/zinc/29/61/99/132296199.db2.gz VHIXEEGZVFKGCX-UHFFFAOYSA-N 0 0 448.445 3.965 50 5 IHBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)c1 ZINC000009720486 132327465 /nfs/dbraw/zinc/32/74/65/132327465.db2.gz JQQVHBTVXIVNIC-UHFFFAOYSA-N 0 0 431.496 3.873 50 5 IHBARN CC(C)Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009971834 132333386 /nfs/dbraw/zinc/33/33/86/132333386.db2.gz WIIVWRBKRIPFLW-UHFFFAOYSA-N 0 0 438.937 3.579 50 5 IHBARN CC(C)Cc1nn2c(nc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2=O)s1 ZINC000020897180 519465592 /nfs/dbraw/zinc/46/55/92/519465592.db2.gz IFWUTBMTFXQSBW-UHFFFAOYSA-N 0 0 444.498 3.600 50 5 IHBARN CCCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)CC1 ZINC000012526107 519860182 /nfs/dbraw/zinc/86/01/82/519860182.db2.gz JSGZNXZLIXJSDC-UHFFFAOYSA-N 0 0 432.546 3.544 50 5 IHBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2Br)NC(=O)N1 ZINC000015911771 520807210 /nfs/dbraw/zinc/80/72/10/520807210.db2.gz HPDRHVMJQZJSBW-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN CCOC(=O)c1c(C)c(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)c(C)n1CC ZINC000035869019 521385894 /nfs/dbraw/zinc/38/58/94/521385894.db2.gz NVSZZLAZQHSMAE-UHFFFAOYSA-N 0 0 441.484 3.697 50 5 IHBARN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000012413646 521387544 /nfs/dbraw/zinc/38/75/44/521387544.db2.gz XOZOBSZFPKORDN-UHFFFAOYSA-N 0 0 436.490 3.576 50 5 IHBARN CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1 ZINC000035946574 522451818 /nfs/dbraw/zinc/45/18/18/522451818.db2.gz OUKAEKJGUVRVIG-NRFANRHFSA-N 0 0 438.459 3.670 50 5 IHBARN COC(=O)C1=C(COc2ccc([N+](=O)[O-])c(C)c2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 ZINC000012791085 522890671 /nfs/dbraw/zinc/89/06/71/522890671.db2.gz UYUSSWCWCJZHBC-NRFANRHFSA-N 0 0 437.452 3.638 50 5 IHBARN COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F ZINC000012591236 522965298 /nfs/dbraw/zinc/96/52/98/522965298.db2.gz AHKHDVIAZWNZJI-BLVKFPJESA-N 0 0 449.410 3.950 50 5 IHBARN CN(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000012773343 523230583 /nfs/dbraw/zinc/23/05/83/523230583.db2.gz FZLSWHHSZIVNRG-UHFFFAOYSA-N 0 0 428.297 3.751 50 5 IHBARN CN(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000035317934 523351354 /nfs/dbraw/zinc/35/13/54/523351354.db2.gz OODASZDVBYBBMI-JOCHJYFZSA-N 0 0 425.485 3.946 50 5 IHBARN COCCNc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1[N+](=O)[O-] ZINC000012791753 523962908 /nfs/dbraw/zinc/96/29/08/523962908.db2.gz RAEISTFLLWXWPL-IBGZPJMESA-N 0 0 441.484 3.792 50 5 IHBARN COc1ccc(Oc2nc(CN3CCOCC3)nc3sc(C)c(C)c32)c([N+](=O)[O-])c1 ZINC000022087412 524995041 /nfs/dbraw/zinc/99/50/41/524995041.db2.gz RSHSIGMZVSGOPB-UHFFFAOYSA-N 0 0 430.486 3.849 50 5 IHBARN Cc1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1[N+](=O)[O-] ZINC000012794560 525606801 /nfs/dbraw/zinc/60/68/01/525606801.db2.gz GSGPJMCYYKNZRQ-UHFFFAOYSA-N 0 0 445.476 3.828 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000012653900 525648707 /nfs/dbraw/zinc/64/87/07/525648707.db2.gz HTCCSKZTEHAQOX-MBNYWOFBSA-N 0 0 431.411 3.652 50 5 IHBARN O=C(COc1ccccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016448638 526990013 /nfs/dbraw/zinc/99/00/13/526990013.db2.gz HYEIVRHMDPMDFQ-UHFFFAOYSA-N 0 0 443.809 3.995 50 5 IHBARN Cn1c(=O)c2c(nc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1F)sc1c2CCCC1 ZINC000012614551 527025628 /nfs/dbraw/zinc/02/56/28/527025628.db2.gz HLOLYKYGKJPNHL-UHFFFAOYSA-N 0 0 448.501 3.652 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCc1ccc(Cn2cccn2)cc1 ZINC000012522995 527338576 /nfs/dbraw/zinc/33/85/76/527338576.db2.gz JGMBIDPPZQHHIS-UHFFFAOYSA-N 0 0 440.403 3.745 50 5 IHBARN CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000009892783 535332084 /nfs/dbraw/zinc/33/20/84/535332084.db2.gz QRNLFXLWDLGIBE-UHFFFAOYSA-N 0 0 432.864 3.686 50 5 IHBARN COCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(Br)cc1 ZINC000002229735 556062633 /nfs/dbraw/zinc/06/26/33/556062633.db2.gz XMRLPULEEXUBPZ-UHFFFAOYSA-N 0 0 441.281 3.969 50 5 IHBARN COc1cc(C(=O)Nc2nc(C(N)=O)cs2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000072288280 556481161 /nfs/dbraw/zinc/48/11/61/556481161.db2.gz ASBBMVPSURMUEL-UHFFFAOYSA-N 0 0 448.844 3.857 50 5 IHBARN CCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccc(OC)c(OC)c1 ZINC000013576829 556526455 /nfs/dbraw/zinc/52/64/55/556526455.db2.gz XGAYATQQUZHYTP-UHFFFAOYSA-N 0 0 447.535 3.851 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CCCC[C@@H]1n1cccn1 ZINC000072307302 556562354 /nfs/dbraw/zinc/56/23/54/556562354.db2.gz OXIXZURESXHDCJ-QUCCMNQESA-N 0 0 447.561 3.952 50 5 IHBARN Cc1ccc(-c2noc(CN3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)n2)cc1 ZINC000032937630 556690284 /nfs/dbraw/zinc/69/02/84/556690284.db2.gz FZCDAONSPAATIC-UHFFFAOYSA-N 0 0 430.468 3.824 50 5 IHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000013607150 556701125 /nfs/dbraw/zinc/70/11/25/556701125.db2.gz YGZNELVIXLJXGW-QATBIIFWSA-N 0 0 447.447 3.572 50 5 IHBARN COc1ccc(-c2noc([C@H](NC(=O)COc3ccccc3[N+](=O)[O-])C(C)C)n2)cc1 ZINC000334161343 556837293 /nfs/dbraw/zinc/83/72/93/556837293.db2.gz AIECEKWJZLFXHY-LJQANCHMSA-N 0 0 426.429 3.546 50 5 IHBARN CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013956363 556975797 /nfs/dbraw/zinc/97/57/97/556975797.db2.gz GASBRLUOIAUVAH-UHFFFAOYSA-N 0 0 439.497 3.671 50 5 IHBARN O=C(Nc1ccc(Sc2nncs2)cc1)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC000097035115 556979580 /nfs/dbraw/zinc/97/95/80/556979580.db2.gz USPOIRMBLFKKHW-UHFFFAOYSA-N 0 0 443.510 3.686 50 5 IHBARN COC(=O)C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000017586974 557099062 /nfs/dbraw/zinc/09/90/62/557099062.db2.gz ZXGOCTZXZOMTED-SFHVURJKSA-N 0 0 445.903 3.885 50 5 IHBARN C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000017940589 557128778 /nfs/dbraw/zinc/12/87/78/557128778.db2.gz JNJBLBPNNDYNOI-ZDUSSCGKSA-N 0 0 430.461 3.534 50 5 IHBARN C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000017940587 557128911 /nfs/dbraw/zinc/12/89/11/557128911.db2.gz JNJBLBPNNDYNOI-CYBMUJFWSA-N 0 0 430.461 3.534 50 5 IHBARN Cc1cc(C)c(NC(=O)[C@H]2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667794 557131862 /nfs/dbraw/zinc/13/18/62/557131862.db2.gz MJMUKWXHOLMGBQ-HXUWFJFHSA-N 0 0 425.485 3.780 50 5 IHBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1 ZINC000000672979 557132600 /nfs/dbraw/zinc/13/26/00/557132600.db2.gz OIJHCUIAVSNNIF-UHFFFAOYSA-N 0 0 428.470 3.947 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1 ZINC000000757973 557167995 /nfs/dbraw/zinc/16/79/95/557167995.db2.gz QYHNBWAIMRRWQY-MRXNPFEDSA-N 0 0 447.314 3.789 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000000792979 557192734 /nfs/dbraw/zinc/19/27/34/557192734.db2.gz AYSNUGQUKSMWHX-HUUCEWRRSA-N 0 0 431.514 3.822 50 5 IHBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12 ZINC000018025491 557228902 /nfs/dbraw/zinc/22/89/02/557228902.db2.gz MXMVJQOCTLWBNL-UHFFFAOYSA-N 0 0 426.425 3.733 50 5 IHBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCN(Cc2ccc(F)cc2)CC1 ZINC000032949801 557230720 /nfs/dbraw/zinc/23/07/20/557230720.db2.gz ZZWZLMALPDUULF-UHFFFAOYSA-N 0 0 426.492 3.682 50 5 IHBARN Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000101127838 557260733 /nfs/dbraw/zinc/26/07/33/557260733.db2.gz MFQIGIHBSNRMFX-KDURUIRLSA-N 0 0 448.479 3.519 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000000823187 557266325 /nfs/dbraw/zinc/26/63/25/557266325.db2.gz FFNOCMONTDMZEI-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN Cc1ccc(N(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)c2ccccc2F)cc1 ZINC000000825813 557266350 /nfs/dbraw/zinc/26/63/50/557266350.db2.gz GIEKMPGTTBQOBQ-UHFFFAOYSA-N 0 0 433.395 3.943 50 5 IHBARN Cc1ccc(F)cc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000828603 557266671 /nfs/dbraw/zinc/26/66/71/557266671.db2.gz SHTFAHKIGYXQSX-OAQYLSRUSA-N 0 0 447.422 3.888 50 5 IHBARN Cc1ccc2nc3c(cc(-c4ccc([N+](=O)[O-])cc4)c(=N)n3Cc3ccco3)c(=O)n2c1 ZINC000100722209 557271417 /nfs/dbraw/zinc/27/14/17/557271417.db2.gz QPGOKJWGJXVPMZ-UHFFFAOYSA-N 0 0 427.420 3.654 50 5 IHBARN O=C(OCc1nc(COc2ccc(F)cc2)no1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000023382100 557352202 /nfs/dbraw/zinc/35/22/02/557352202.db2.gz YOAUNZWXGRBITI-UHFFFAOYSA-N 0 0 442.403 3.653 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000102727397 557370227 /nfs/dbraw/zinc/37/02/27/557370227.db2.gz GHOVMVSZIPSWNX-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102733858 557372192 /nfs/dbraw/zinc/37/21/92/557372192.db2.gz MXBNLMMPMIDQOU-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000102739899 557380530 /nfs/dbraw/zinc/38/05/30/557380530.db2.gz AYUSIIUDFYQHOF-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN O=[N+]([O-])c1c(Br)c([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1Br ZINC000102921178 557409748 /nfs/dbraw/zinc/40/97/48/557409748.db2.gz OMSXTIDIERRLKZ-UHFFFAOYSA-N 0 0 449.793 3.699 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C)C[C@H](C)CC2 ZINC000000845104 557416178 /nfs/dbraw/zinc/41/61/78/557416178.db2.gz QIEPPWGIGUQEAL-SECBINFHSA-N 0 0 440.909 3.755 50 5 IHBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000103497176 557437924 /nfs/dbraw/zinc/43/79/24/557437924.db2.gz KLUULKRWGIQZJD-HUUCEWRRSA-N 0 0 447.513 3.917 50 5 IHBARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000014864553 557507359 /nfs/dbraw/zinc/50/73/59/557507359.db2.gz XKVARPHMYQAUEF-UHFFFAOYSA-N 0 0 447.513 3.729 50 5 IHBARN CCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3 ZINC000000852972 557830609 /nfs/dbraw/zinc/83/06/09/557830609.db2.gz DLFQAABZRBHRPP-UHFFFAOYSA-N 0 0 442.497 3.554 50 5 IHBARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000867179 557832050 /nfs/dbraw/zinc/83/20/50/557832050.db2.gz KRGGYUACLJJVSC-KRWDZBQOSA-N 0 0 432.889 3.688 50 5 IHBARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000008690594 562963239 /nfs/dbraw/zinc/96/32/39/562963239.db2.gz KIZKREIEKANPEF-UHFFFAOYSA-N 0 0 428.832 3.846 50 5 IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008830045 562964709 /nfs/dbraw/zinc/96/47/09/562964709.db2.gz CDJWSJVYCFGVKO-OAHLLOKOSA-N 0 0 443.308 3.731 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 ZINC000009714627 562975776 /nfs/dbraw/zinc/97/57/76/562975776.db2.gz PZGXRJQVWZPPGW-UHFFFAOYSA-N 0 0 439.497 3.761 50 5 IHBARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000013303403 562985641 /nfs/dbraw/zinc/98/56/41/562985641.db2.gz AHJOGLAIFOMCPJ-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br ZINC000000951550 568645006 /nfs/dbraw/zinc/64/50/06/568645006.db2.gz YMPDRROHLQHNCG-UHFFFAOYSA-N 0 0 441.234 3.644 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000001057459 568654666 /nfs/dbraw/zinc/65/46/66/568654666.db2.gz PVJATPJZUMDWET-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN O=C(c1cc(Br)c[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025378524 568655412 /nfs/dbraw/zinc/65/54/12/568655412.db2.gz BZXQVMRHZNLAAI-UHFFFAOYSA-N 0 0 447.211 3.667 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1[N+](=O)[O-] ZINC000001113486 568659409 /nfs/dbraw/zinc/65/94/09/568659409.db2.gz JGEQXWQVDPQFTK-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN CCCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001124546 568660018 /nfs/dbraw/zinc/66/00/18/568660018.db2.gz KURDGCSNEFGCAO-LJQANCHMSA-N 0 0 433.258 3.575 50 5 IHBARN O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001157074 568662579 /nfs/dbraw/zinc/66/25/79/568662579.db2.gz BVFPNZLPXVUALO-UHFFFAOYSA-N 0 0 443.456 3.564 50 5 IHBARN O=C(c1ccccc1[N+](=O)[O-])N(CCN1C(=O)c2ccccc2C1=O)c1cccc(F)c1 ZINC000001511957 568837762 /nfs/dbraw/zinc/83/77/62/568837762.db2.gz RNEOPICQVIVNDX-UHFFFAOYSA-N 0 0 433.395 3.677 50 5 IHBARN O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015882000 568856265 /nfs/dbraw/zinc/85/62/65/568856265.db2.gz SSEWUYCTTLCUGF-GOSISDBHSA-N 0 0 434.470 3.740 50 5 IHBARN CCn1c2cc(Br)c(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2n(CC)c1=O ZINC000016425811 568896737 /nfs/dbraw/zinc/89/67/37/568896737.db2.gz OZBVNHZSCAGONE-UHFFFAOYSA-N 0 0 433.262 3.766 50 5 IHBARN COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016448761 568903297 /nfs/dbraw/zinc/90/32/97/568903297.db2.gz MJNPFEXRFWVQRM-UHFFFAOYSA-N 0 0 430.424 3.558 50 5 IHBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O ZINC000006491954 568925624 /nfs/dbraw/zinc/92/56/24/568925624.db2.gz MPSSGFRNLBBLKY-WOJGMQOQSA-N 0 0 442.449 3.773 50 5 IHBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@H]1CCCO1 ZINC000008792365 568927342 /nfs/dbraw/zinc/92/73/42/568927342.db2.gz SNFQBHRFUKTLQS-DOTOQJQBSA-N 0 0 441.487 3.654 50 5 biogenic IHBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000064819774 568966782 /nfs/dbraw/zinc/96/67/82/568966782.db2.gz UMLSNYPKMJPIFJ-OAQYLSRUSA-N 0 0 449.379 3.929 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000138589867 569083245 /nfs/dbraw/zinc/08/32/45/569083245.db2.gz GHOVMVSZIPSWNX-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN COc1cccc(-c2nc3c4ccccc4n(Cc4ccc([N+](=O)[O-])cc4)c(=O)n3n2)c1 ZINC000065502061 569138891 /nfs/dbraw/zinc/13/88/91/569138891.db2.gz NTNDZNKENURTES-UHFFFAOYSA-N 0 0 427.420 3.676 50 5 IHBARN Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(C)[n+]([O-])c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000170597194 569142071 /nfs/dbraw/zinc/14/20/71/569142071.db2.gz UTYSMDFLKFTIEQ-UHFFFAOYSA-N 0 0 429.454 3.747 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009955288 569151151 /nfs/dbraw/zinc/15/11/51/569151151.db2.gz CYYJKJYOSSUBEO-UHFFFAOYSA-N 0 0 435.502 3.665 50 5 IHBARN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002072177 569162158 /nfs/dbraw/zinc/16/21/58/569162158.db2.gz RRLZXLBWINHHMT-UHFFFAOYSA-N 0 0 442.457 3.821 50 5 IHBARN Cc1cn2c(CN3CCN(C(=O)CC(C)C)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037400449 569194963 /nfs/dbraw/zinc/19/49/63/569194963.db2.gz OMPPVZAEXMBQSA-UHFFFAOYSA-N 0 0 441.557 3.970 50 5 IHBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(C)cc1)c2=O ZINC000002246183 569214405 /nfs/dbraw/zinc/21/44/05/569214405.db2.gz MVJJVUKJQQXYCK-UHFFFAOYSA-N 0 0 427.508 3.996 50 5 IHBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002255203 569216765 /nfs/dbraw/zinc/21/67/65/569216765.db2.gz GEWDTUTYSNNSGX-SFHVURJKSA-N 0 0 441.491 3.530 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522149 569249955 /nfs/dbraw/zinc/24/99/55/569249955.db2.gz NEARQUCJXIVLIR-ATVHPVEESA-N 0 0 438.421 3.974 50 5 IHBARN Cc1csc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)n1 ZINC000019892901 569256998 /nfs/dbraw/zinc/25/69/98/569256998.db2.gz PDJOZEPXKWQUIM-GOSISDBHSA-N 0 0 440.481 3.836 50 5 IHBARN CCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000002351220 569282698 /nfs/dbraw/zinc/28/26/98/569282698.db2.gz JGJLGAGBGIZBSQ-UHFFFAOYSA-N 0 0 436.464 3.996 50 5 IHBARN CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009327875 569295597 /nfs/dbraw/zinc/29/55/97/569295597.db2.gz NSOWBBNHRUJRGN-UHFFFAOYSA-N 0 0 427.486 3.688 50 5 IHBARN CCNc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-] ZINC000009891968 569298321 /nfs/dbraw/zinc/29/83/21/569298321.db2.gz SNWFMAUKEDGTKC-UHFFFAOYSA-N 0 0 440.525 3.691 50 5 IHBARN O=C1c2ccccc2S(=O)(=O)N1Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000013002104 569306100 /nfs/dbraw/zinc/30/61/00/569306100.db2.gz NXJGYWPXJVZMBX-UHFFFAOYSA-N 0 0 435.870 3.716 50 5 IHBARN CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(C)c2)c(Br)c1 ZINC000013009440 569306332 /nfs/dbraw/zinc/30/63/32/569306332.db2.gz MCZHHMDNAAEGRB-UHFFFAOYSA-N 0 0 444.259 3.610 50 5 IHBARN CCCOc1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000013076185 569308773 /nfs/dbraw/zinc/30/87/73/569308773.db2.gz FWXIYNUZJWBCIS-UHFFFAOYSA-N 0 0 429.425 3.956 50 5 IHBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000013165243 569312529 /nfs/dbraw/zinc/31/25/29/569312529.db2.gz YFWXNJXEYBQBIW-UHFFFAOYSA-N 0 0 428.470 3.952 50 5 IHBARN COc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c3cc(C)cc2C)c([N+](=O)[O-])c1 ZINC000013388653 569315314 /nfs/dbraw/zinc/31/53/14/569315314.db2.gz JILXTEQCEVSUOW-UHFFFAOYSA-N 0 0 438.469 3.771 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000018245023 569316187 /nfs/dbraw/zinc/31/61/87/569316187.db2.gz UHCSVBBEXILQTG-HDICACEKSA-N 0 0 441.871 3.981 50 5 IHBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccccc3C)C2=O)cc1[N+](=O)[O-] ZINC000013940126 569321516 /nfs/dbraw/zinc/32/15/16/569321516.db2.gz MFJRNCFXAIVDGI-VWLOTQADSA-N 0 0 446.459 3.919 50 5 IHBARN Cc1occc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1 ZINC000019637992 569324855 /nfs/dbraw/zinc/32/48/55/569324855.db2.gz BIQQICOXLRCENH-MRXNPFEDSA-N 0 0 443.485 3.665 50 5 IHBARN O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000019900014 569331788 /nfs/dbraw/zinc/33/17/88/569331788.db2.gz HAZJDCZJZGXQFK-UHFFFAOYSA-N 0 0 431.492 3.985 50 5 IHBARN COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)c1 ZINC000020151706 569336438 /nfs/dbraw/zinc/33/64/38/569336438.db2.gz HOTXLNBFPUAVOE-UHFFFAOYSA-N 0 0 437.477 3.796 50 5 IHBARN CCOc1ccc(-c2nc(CC(=O)N[C@@H]3CCc4ncc([N+](=O)[O-])cc4C3)cs2)cc1 ZINC000095467901 569371243 /nfs/dbraw/zinc/37/12/43/569371243.db2.gz OKDZRHAXLYHEHZ-MRXNPFEDSA-N 0 0 438.509 3.728 50 5 IHBARN CCc1c(C(=O)N[C@@H]2CCc3ncc([N+](=O)[O-])cc3C2)cnn1-c1cccc(Cl)c1 ZINC000095996813 569378952 /nfs/dbraw/zinc/37/89/52/569378952.db2.gz FITIWPHHCJXCRJ-OAHLLOKOSA-N 0 0 425.876 3.679 50 5 IHBARN O=c1[nH]n(C2CCSCC2)c2c1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)SCC(=O)N2 ZINC000096117873 569384319 /nfs/dbraw/zinc/38/43/19/569384319.db2.gz IMXPOVYXPKIUQC-OAHLLOKOSA-N 0 0 440.934 3.993 50 5 IHBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)C1CCCCC1)NCCN1CCOCC1 ZINC000096276748 569388623 /nfs/dbraw/zinc/38/86/23/569388623.db2.gz LNZYONOIQYMODY-IBGZPJMESA-N 0 0 428.533 3.579 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCCO[C@H]1CCCCO1 ZINC000225534908 569403708 /nfs/dbraw/zinc/40/37/08/569403708.db2.gz BCXWMCAQDXXNCF-FQEVSTJZSA-N 0 0 441.550 3.505 50 5 IHBARN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000002819127 569422842 /nfs/dbraw/zinc/42/28/42/569422842.db2.gz UQPBVZPSRZBBSO-UHFFFAOYSA-N 0 0 430.486 3.859 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 ZINC000002814470 569422902 /nfs/dbraw/zinc/42/29/02/569422902.db2.gz POIYIIAJQDOHJR-UHFFFAOYSA-N 0 0 443.525 3.797 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccccc1I ZINC000002840798 569423212 /nfs/dbraw/zinc/42/32/12/569423212.db2.gz QRDBGPGTABEOMV-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN CN(CCCC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002862920 569423578 /nfs/dbraw/zinc/42/35/78/569423578.db2.gz ZIHVDYPZCIOSPC-UHFFFAOYSA-N 0 0 431.514 3.513 50 5 IHBARN CCCNC(=O)c1cc2ccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2oc1=O ZINC000002887470 569424229 /nfs/dbraw/zinc/42/42/29/569424229.db2.gz IGHGSGWTKVNFIR-UHFFFAOYSA-N 0 0 430.800 3.714 50 5 IHBARN O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc([N+](=O)[O-])c1 ZINC000056949888 569428330 /nfs/dbraw/zinc/42/83/30/569428330.db2.gz VSWYBHNXJFGBGZ-UHFFFAOYSA-N 0 0 439.443 3.588 50 5 IHBARN C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057611554 569440204 /nfs/dbraw/zinc/44/02/04/569440204.db2.gz LSYKSQLCFSYSCD-CQSZACIVSA-N 0 0 441.438 3.570 50 5 IHBARN COc1ccccc1N1CCN(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CC1 ZINC000003196862 569441423 /nfs/dbraw/zinc/44/14/23/569441423.db2.gz GNZSAHKDGCCRSN-RMKNXTFCSA-N 0 0 433.411 3.567 50 5 IHBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)N1CCN(C(=O)c2ccco2)CC1 ZINC000003229924 569442238 /nfs/dbraw/zinc/44/22/38/569442238.db2.gz QLZCDNDQLWEOAI-UHFFFAOYSA-N 0 0 442.471 3.727 50 5 IHBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000003253205 569442949 /nfs/dbraw/zinc/44/29/49/569442949.db2.gz JVGSNXLSXXPMSU-UHFFFAOYSA-N 0 0 428.615 3.790 50 5 IHBARN O=[N+]([O-])c1cc(CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)c2c(c1)COCO2 ZINC000003312401 569445525 /nfs/dbraw/zinc/44/55/25/569445525.db2.gz XMMBOXUWSSNZOE-UHFFFAOYSA-N 0 0 448.428 3.585 50 5 IHBARN CS(=O)(=O)c1ccc(N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)cc1[N+](=O)[O-] ZINC000058159661 569449064 /nfs/dbraw/zinc/44/90/64/569449064.db2.gz OVMVWYWSRAZDPR-CQSZACIVSA-N 0 0 446.460 3.571 50 5 IHBARN Cc1ccc(NC(=O)CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cc1[N+](=O)[O-] ZINC000058166301 569449180 /nfs/dbraw/zinc/44/91/80/569449180.db2.gz WYGMQBILACBFOW-INIZCTEOSA-N 0 0 439.447 3.910 50 5 IHBARN O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003417150 569450293 /nfs/dbraw/zinc/45/02/93/569450293.db2.gz BFXSIOHJLAOANX-UHFFFAOYSA-N 0 0 448.431 4.000 50 5 IHBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000003641590 569455569 /nfs/dbraw/zinc/45/55/69/569455569.db2.gz KYAQYHAAODYNCS-NRFANRHFSA-N 0 0 448.435 3.524 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004015865 569458198 /nfs/dbraw/zinc/45/81/98/569458198.db2.gz DHEISUYQFLNNFD-QQNJPBSNSA-N 0 0 438.439 3.735 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 ZINC000008641677 569469565 /nfs/dbraw/zinc/46/95/65/569469565.db2.gz KNKZXDBBWTUJIM-UHFFFAOYSA-N 0 0 444.538 3.821 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H](C)SC2=N1 ZINC000008768241 569474954 /nfs/dbraw/zinc/47/49/54/569474954.db2.gz DFOXDPLPYLSJHJ-LIRRHRJNSA-N 0 0 437.477 3.987 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)N[C@@H](C)c2ccccn2)cc1 ZINC000008778334 569475427 /nfs/dbraw/zinc/47/54/27/569475427.db2.gz PWPKSYLGQWGDKK-HNNXBMFYSA-N 0 0 441.465 3.557 50 5 IHBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1[N+](=O)[O-] ZINC000008948559 569489150 /nfs/dbraw/zinc/48/91/50/569489150.db2.gz XZCQSLJZQYNVDV-HSZRJFAPSA-N 0 0 438.484 3.606 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(N[C@@H](C)c2ccc3c(c2)CCC(=O)N3)c([N+](=O)[O-])c1 ZINC000040153751 569493598 /nfs/dbraw/zinc/49/35/98/569493598.db2.gz WQXBRVVHCFCULC-AWEZNQCLSA-N 0 0 446.529 3.683 50 5 IHBARN O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009059278 569499326 /nfs/dbraw/zinc/49/93/26/569499326.db2.gz ZLTAAKZVJUOTIJ-UHFFFAOYSA-N 0 0 436.453 3.620 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009097134 569501530 /nfs/dbraw/zinc/50/15/30/569501530.db2.gz CQLWCUKHRZSMSZ-ROUUACIJSA-N 0 0 442.432 3.757 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(OCC(C)C)c(OC)c1 ZINC000009124981 569504508 /nfs/dbraw/zinc/50/45/08/569504508.db2.gz WVFDKLXXYXEVLY-CQSZACIVSA-N 0 0 446.456 3.831 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)[nH]1 ZINC000009126012 569504739 /nfs/dbraw/zinc/50/47/39/569504739.db2.gz QCPAEIAXFZJGSA-UHFFFAOYSA-N 0 0 433.877 3.697 50 5 IHBARN Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009139017 569507223 /nfs/dbraw/zinc/50/72/23/569507223.db2.gz GHLWZRAHSOHTKL-UHFFFAOYSA-N 0 0 439.287 3.940 50 5 IHBARN CN(CC(=O)Nc1ccccc1Br)C(=O)CCCNc1ccc([N+](=O)[O-])cc1 ZINC000069950358 569525280 /nfs/dbraw/zinc/52/52/80/569525280.db2.gz YIPXWGLJYUHMSG-UHFFFAOYSA-N 0 0 449.305 3.647 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC(NC(=O)c2ccsc2)CC1 ZINC000069950444 569525286 /nfs/dbraw/zinc/52/52/86/569525286.db2.gz YULMCBFXECEFTJ-UHFFFAOYSA-N 0 0 445.544 3.637 50 5 IHBARN COC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000009390666 569528686 /nfs/dbraw/zinc/52/86/86/569528686.db2.gz KTTLVYKZCSQJNZ-UHFFFAOYSA-N 0 0 444.421 3.916 50 5 IHBARN COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1OC ZINC000009390992 569528822 /nfs/dbraw/zinc/52/88/22/569528822.db2.gz BIYCVNKLKQSQPA-UHFFFAOYSA-N 0 0 440.481 3.726 50 5 IHBARN Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)c([N+](=O)[O-])cc1C ZINC000009403371 569529477 /nfs/dbraw/zinc/52/94/77/569529477.db2.gz WWHHJPRBGOKMGD-UHFFFAOYSA-N 0 0 432.893 3.568 50 5 IHBARN COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009443709 569535700 /nfs/dbraw/zinc/53/57/00/569535700.db2.gz WYKAHHUIHHMPIH-LLVKDONJSA-N 0 0 448.892 3.660 50 5 IHBARN CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000010253070 569579927 /nfs/dbraw/zinc/57/99/27/569579927.db2.gz ZRBJVMQVVIYURW-UHFFFAOYSA-N 0 0 431.495 3.693 50 5 IHBARN CCCn1c(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)nc2ccccc21 ZINC000009120718 569583899 /nfs/dbraw/zinc/58/38/99/569583899.db2.gz UNAIOSKZHOMPCX-UHFFFAOYSA-N 0 0 437.485 3.887 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000002978821 569584453 /nfs/dbraw/zinc/58/44/53/569584453.db2.gz KTWPFTCHAUVGLB-UHFFFAOYSA-N 0 0 444.494 3.862 50 5 IHBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)CC2)cc1 ZINC000000803488 132230622 /nfs/dbraw/zinc/23/06/22/132230622.db2.gz DAGITQYUGKXYOJ-UHFFFAOYSA-N 0 0 434.452 3.711 50 5 IHBARN O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000009569250 132231960 /nfs/dbraw/zinc/23/19/60/132231960.db2.gz HKNJVWZVVMDXND-UHFFFAOYSA-N 0 0 427.438 3.582 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1 ZINC000008690063 132290522 /nfs/dbraw/zinc/29/05/22/132290522.db2.gz QTCSSQQPPVORLU-UHFFFAOYSA-N 0 0 444.460 3.512 50 5 IHBARN O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000008742257 132292430 /nfs/dbraw/zinc/29/24/30/132292430.db2.gz HODBGUKQOASWOQ-UHFFFAOYSA-N 0 0 446.438 3.937 50 5 IHBARN COc1cc2c(cc1NC(=O)CN1C(=O)COc3ccc([N+](=O)[O-])cc31)oc1ccccc12 ZINC000008924870 132298212 /nfs/dbraw/zinc/29/82/12/132298212.db2.gz ALZMBXSQYHVCTJ-UHFFFAOYSA-N 0 0 447.403 3.867 50 5 IHBARN O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008974304 132299249 /nfs/dbraw/zinc/29/92/49/132299249.db2.gz MHWMNQKHWRZMGV-UHFFFAOYSA-N 0 0 445.435 3.887 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1[N+](=O)[O-] ZINC000009426116 132316654 /nfs/dbraw/zinc/31/66/54/132316654.db2.gz SDNSRSNLVSCLCZ-UHFFFAOYSA-N 0 0 440.500 3.550 50 5 IHBARN C[C@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009720337 132327475 /nfs/dbraw/zinc/32/74/75/132327475.db2.gz MSYMWCQUYGGGSU-LBPRGKRZSA-N 0 0 430.313 3.801 50 5 IHBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009763838 132328481 /nfs/dbraw/zinc/32/84/81/132328481.db2.gz QJLVCJDEKIZKKK-GFCCVEGCSA-N 0 0 430.313 3.801 50 5 IHBARN CCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCOCC1 ZINC000009907773 132331326 /nfs/dbraw/zinc/33/13/26/132331326.db2.gz ZMFNUBCBQDXPRI-UHFFFAOYSA-N 0 0 433.848 3.514 50 5 IHBARN CCc1cccc2c(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c[nH]c21 ZINC000009964014 132333102 /nfs/dbraw/zinc/33/31/02/132333102.db2.gz UKBDKDGRHWNDEJ-UHFFFAOYSA-N 0 0 437.452 3.515 50 5 IHBARN Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)c(C)c1 ZINC000009971933 132333452 /nfs/dbraw/zinc/33/34/52/132333452.db2.gz GPPOCTWTXMUZAI-UHFFFAOYSA-N 0 0 444.557 3.605 50 5 IHBARN CC(C)C(=O)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000036010125 519452069 /nfs/dbraw/zinc/45/20/69/519452069.db2.gz AQYDJLYGXVEQAB-NRFANRHFSA-N 0 0 426.517 3.611 50 5 IHBARN CC(C)C(NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(C)C ZINC000012382022 519548247 /nfs/dbraw/zinc/54/82/47/519548247.db2.gz NXUXGLKCTNWETE-UHFFFAOYSA-N 0 0 433.530 3.587 50 5 IHBARN CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1 ZINC000020468455 519582219 /nfs/dbraw/zinc/58/22/19/519582219.db2.gz MHONQHVFJWJBPO-UHFFFAOYSA-N 0 0 434.880 3.788 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002149888 520180484 /nfs/dbraw/zinc/18/04/84/520180484.db2.gz LMWZHLNXKSVROZ-XUZZJYLKSA-N 0 0 446.507 3.951 50 5 biogenic IHBARN CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C1 ZINC000035961345 521296006 /nfs/dbraw/zinc/29/60/06/521296006.db2.gz LNKCINYBUWUCOK-SFHVURJKSA-N 0 0 448.479 3.863 50 5 IHBARN CCOC(=O)c1ccc(N2C(=O)[C@H]3CS[C@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1 ZINC000012410952 521484263 /nfs/dbraw/zinc/48/42/63/521484263.db2.gz IUNJKFPSVOMUDO-SJLPKXTDSA-N 0 0 443.506 3.519 50 5 IHBARN CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3cccc([N+](=O)[O-])c3)c2c1C ZINC000020753834 521618114 /nfs/dbraw/zinc/61/81/14/521618114.db2.gz RIEUIRKFBJEJIC-UHFFFAOYSA-N 0 0 430.442 3.544 50 5 IHBARN CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012137641 522410228 /nfs/dbraw/zinc/41/02/28/522410228.db2.gz HSUKLIDPVHJGDD-UHFFFAOYSA-N 0 0 447.513 3.566 50 5 IHBARN COc1cc(OC)cc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000012602614 522882711 /nfs/dbraw/zinc/88/27/11/522882711.db2.gz HRBFXEGIONLDFK-SFHVURJKSA-N 0 0 430.848 3.518 50 5 IHBARN C[C@H]1CCCN(c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2[N+](=O)[O-])C1 ZINC000012578813 524107433 /nfs/dbraw/zinc/10/74/33/524107433.db2.gz VBMADQNARQWGQR-INIZCTEOSA-N 0 0 438.484 3.721 50 5 IHBARN Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(C)n2)cc1 ZINC000015838334 525322409 /nfs/dbraw/zinc/32/24/09/525322409.db2.gz LFSLFSDIYXKQCV-UHFFFAOYSA-N 0 0 432.484 3.708 50 5 IHBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1 ZINC000015592534 525387247 /nfs/dbraw/zinc/38/72/47/525387247.db2.gz HMLPWFXKMSCAMZ-OKILXGFUSA-N 0 0 435.477 3.653 50 5 IHBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2)C1 ZINC000014360646 525387725 /nfs/dbraw/zinc/38/77/25/525387725.db2.gz PDFZTIDPBCGJQE-IYBDPMFKSA-N 0 0 432.498 3.618 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000015271288 525470195 /nfs/dbraw/zinc/47/01/95/525470195.db2.gz ZUXWGGGBSBIPCI-GASCZTMLSA-N 0 0 447.513 3.522 50 5 IHBARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(-c2noc(Cc3ccccc3F)n2)cc1 ZINC000012446603 525578248 /nfs/dbraw/zinc/57/82/48/525578248.db2.gz JNWBRWORHMPXQI-UHFFFAOYSA-N 0 0 436.403 3.518 50 5 IHBARN C[C@H](SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1nc(N)nc(Nc2ccccc2)n1 ZINC000012643561 525978027 /nfs/dbraw/zinc/97/80/27/525978027.db2.gz IZTDLPJSYAFZNG-LBPRGKRZSA-N 0 0 440.485 3.967 50 5 IHBARN COc1cccc(Cn2nccc2NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1OC ZINC000021677796 526112327 /nfs/dbraw/zinc/11/23/27/526112327.db2.gz SQWFYCLTIKYCBQ-UHFFFAOYSA-N 0 0 428.470 3.588 50 5 IHBARN O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020650432 526391972 /nfs/dbraw/zinc/39/19/72/526391972.db2.gz LDYVPJPBMIKRDS-OAHLLOKOSA-N 0 0 427.892 3.700 50 5 IHBARN O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000015882001 526494286 /nfs/dbraw/zinc/49/42/86/526494286.db2.gz BUXIUKNWQCZEDO-SFHVURJKSA-N 0 0 434.470 3.740 50 5 IHBARN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-] ZINC000015974275 526531184 /nfs/dbraw/zinc/53/11/84/526531184.db2.gz CEMWBJGQZUBVPS-UHFFFAOYSA-N 0 0 434.909 3.872 50 5 IHBARN O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)OCc1ccccc1 ZINC000022130678 527001071 /nfs/dbraw/zinc/00/10/71/527001071.db2.gz GYHNBMBPGWMVDK-JOCHJYFZSA-N 0 0 433.464 3.749 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1 ZINC000015881363 527202149 /nfs/dbraw/zinc/20/21/49/527202149.db2.gz GBCNHDOBOUBBPF-UHFFFAOYSA-N 0 0 433.399 3.697 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Sc1nc2cc(F)c(F)cc2[nH]1 ZINC000012736782 527339822 /nfs/dbraw/zinc/33/98/22/527339822.db2.gz CIEFVEFBHLCJEQ-UHFFFAOYSA-N 0 0 440.453 3.685 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000021762920 527375685 /nfs/dbraw/zinc/37/56/85/527375685.db2.gz CXGBLXNDKDGHJR-UHFFFAOYSA-N 0 0 437.521 3.691 50 5 IHBARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O ZINC000097674630 556288685 /nfs/dbraw/zinc/28/86/85/556288685.db2.gz NPZOSIJQWMAQNP-IGXWOLPTSA-N 0 0 441.440 3.600 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000229879242 556336248 /nfs/dbraw/zinc/33/62/48/556336248.db2.gz UGOQNYOQKXHMQB-BHIFYINESA-N 0 0 429.432 3.642 50 5 IHBARN CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc21 ZINC000032810290 556396729 /nfs/dbraw/zinc/39/67/29/556396729.db2.gz KLARWULQLVBKPR-UHFFFAOYSA-N 0 0 428.397 3.852 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2csc(NC)n2)c([N+](=O)[O-])c1 ZINC000072301716 556525702 /nfs/dbraw/zinc/52/57/02/556525702.db2.gz FKBLLUHLSHTGTL-UHFFFAOYSA-N 0 0 447.542 3.920 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CCSc1nnc2ccc(C(F)(F)F)cn21 ZINC000032903494 556539652 /nfs/dbraw/zinc/53/96/52/556539652.db2.gz ZVBJEZIHDYFKMS-UHFFFAOYSA-N 0 0 441.391 3.786 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000016115571 556583808 /nfs/dbraw/zinc/58/38/08/556583808.db2.gz YKBDHAKTOGKJJY-UHFFFAOYSA-N 0 0 445.884 3.979 50 5 IHBARN O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1 ZINC000100558873 556617448 /nfs/dbraw/zinc/61/74/48/556617448.db2.gz ILTXKNHWZXTCFB-VSKRKVRLSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1nc2ccccc2c2c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c3ccccc3n21 ZINC000033000238 556653774 /nfs/dbraw/zinc/65/37/74/556653774.db2.gz RSXNVNBRAZUNKG-UHFFFAOYSA-N 0 0 441.491 3.752 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000033010787 556659319 /nfs/dbraw/zinc/65/93/19/556659319.db2.gz HXUCBRAPVKIESD-CQSZACIVSA-N 0 0 429.420 3.575 50 5 IHBARN COc1ccccc1-c1nc2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2n1 ZINC000013513488 556666758 /nfs/dbraw/zinc/66/67/58/556666758.db2.gz VOBVCUCOVJGWCG-UNOMPAQXSA-N 0 0 446.444 3.543 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013592688 556700426 /nfs/dbraw/zinc/70/04/26/556700426.db2.gz VRQIOTWNTSFMEU-NIJIEXERSA-N 0 0 435.411 3.703 50 5 IHBARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000002619670 556800313 /nfs/dbraw/zinc/80/03/13/556800313.db2.gz XIPNMKRXBINVKQ-UHFFFAOYSA-N 0 0 447.447 3.608 50 5 IHBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(C(C)(C)C)cc1 ZINC000003308746 556809431 /nfs/dbraw/zinc/80/94/31/556809431.db2.gz NWFRHWNDXSRMBH-UHFFFAOYSA-N 0 0 427.486 3.924 50 5 IHBARN COc1ccc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)C3)nn2)cc1 ZINC000023142720 557025068 /nfs/dbraw/zinc/02/50/68/557025068.db2.gz WRQKRBLVGAAJNI-KRWDZBQOSA-N 0 0 433.468 3.916 50 5 IHBARN Cc1ccc(C(=O)NCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-] ZINC000010812403 557029503 /nfs/dbraw/zinc/02/95/03/557029503.db2.gz QATZMLPRNGXXOZ-UHFFFAOYSA-N 0 0 427.844 3.863 50 5 IHBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN(Cc1ccccc1Br)C1CC1 ZINC000048354145 557072338 /nfs/dbraw/zinc/07/23/38/557072338.db2.gz MERYIULCVNYOQG-UHFFFAOYSA-N 0 0 430.258 3.575 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 ZINC000000676437 557132574 /nfs/dbraw/zinc/13/25/74/557132574.db2.gz XZMCFSBRDJVADM-UHFFFAOYSA-N 0 0 427.486 3.921 50 5 IHBARN O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)COc1cc(Cl)ccc1Cl ZINC000024833622 557165301 /nfs/dbraw/zinc/16/53/01/557165301.db2.gz LXSBGAUQKSLDSR-SNVBAGLBSA-N 0 0 444.658 3.705 50 5 IHBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000100826582 557189870 /nfs/dbraw/zinc/18/98/70/557189870.db2.gz OIMKNSAWBKJRNX-UHFFFAOYSA-N 0 0 448.548 3.775 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000011667304 557318212 /nfs/dbraw/zinc/31/82/12/557318212.db2.gz IQDYCUBWFYTYQL-GJZGRUSLSA-N 0 0 447.513 3.522 50 5 IHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000102764139 557381265 /nfs/dbraw/zinc/38/12/65/557381265.db2.gz OZVWQMZSXNUHBB-FDFHNCONSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000102750621 557382832 /nfs/dbraw/zinc/38/28/32/557382832.db2.gz LYHURZVPPLFWJW-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN COc1cc2c(cc1OC)[C@H](C)N(c1ccc(N3C(=O)C[C@H](C)C3=O)cc1[N+](=O)[O-])CC2 ZINC000102783485 557387550 /nfs/dbraw/zinc/38/75/50/557387550.db2.gz QRFBKHCTKUNFAO-KBPBESRZSA-N 0 0 439.468 3.635 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(F)cc4)c(O)c23)cc1 ZINC000103614559 557439293 /nfs/dbraw/zinc/43/92/93/557439293.db2.gz AGRSOIUWNDUISI-TZIWHRDSSA-N 0 0 430.395 3.516 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000024543598 557441765 /nfs/dbraw/zinc/44/17/65/557441765.db2.gz MNYWFOZRZXJSCO-GOSISDBHSA-N 0 0 448.229 3.522 50 5 IHBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c([N+](=O)[O-])c1 ZINC000104228824 557453652 /nfs/dbraw/zinc/45/36/52/557453652.db2.gz YWYPPOIUFVFEQK-UHFFFAOYSA-N 0 0 430.114 3.759 50 5 IHBARN Cc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1 ZINC000034681582 557848419 /nfs/dbraw/zinc/84/84/19/557848419.db2.gz MYWWMPZUNWXPFN-UHFFFAOYSA-N 0 0 431.496 3.873 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-] ZINC000002221353 562926446 /nfs/dbraw/zinc/92/64/46/562926446.db2.gz XZKQDICQTXNLOL-UHFFFAOYSA-N 0 0 440.437 3.576 50 5 IHBARN Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1 ZINC000008683856 562962092 /nfs/dbraw/zinc/96/20/92/562962092.db2.gz JRHPCHCZLFJRNI-UHFFFAOYSA-N 0 0 433.829 3.811 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1 ZINC000008686662 562962804 /nfs/dbraw/zinc/96/28/04/562962804.db2.gz QYDCJXMNEWJMRO-UHFFFAOYSA-N 0 0 438.509 3.722 50 5 IHBARN COc1cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001122249 568660113 /nfs/dbraw/zinc/66/01/13/568660113.db2.gz URCMOIZXSVZDFC-GOSISDBHSA-N 0 0 446.847 3.532 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1C ZINC000001131675 568661457 /nfs/dbraw/zinc/66/14/57/568661457.db2.gz CPKVJAOFFAWLCK-CQSZACIVSA-N 0 0 427.486 3.903 50 5 IHBARN COc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1c(C)noc1C ZINC000015139087 568702275 /nfs/dbraw/zinc/70/22/75/568702275.db2.gz MFKIXKLHRAEUHJ-UHFFFAOYSA-N 0 0 440.456 3.629 50 5 IHBARN Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000001183214 568736019 /nfs/dbraw/zinc/73/60/19/568736019.db2.gz YUINYFNAYXMKSM-UHFFFAOYSA-N 0 0 434.905 3.520 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc2sc3ccccc3n12 ZINC000003329813 568746255 /nfs/dbraw/zinc/74/62/55/568746255.db2.gz BNALSMLAFXFHAV-JTQLQIEISA-N 0 0 429.483 3.980 50 5 IHBARN O=[N+]([O-])c1ccc(Sc2nc3cc(F)c(F)cc3[nH]2)c(S(=O)(=O)N2CCCC2)c1 ZINC000012736784 568785458 /nfs/dbraw/zinc/78/54/58/568785458.db2.gz VSSLWZHUMYDHIC-UHFFFAOYSA-N 0 0 440.453 3.685 50 5 IHBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccc(C)cn4c3=O)n(C3CCCC3)c2=N)cc1 ZINC000100628543 568837148 /nfs/dbraw/zinc/83/71/48/568837148.db2.gz MCRZQBKFGLDKRK-UHFFFAOYSA-N 0 0 448.548 3.693 50 5 IHBARN O=C(CSc1nnc(NC(=O)Nc2ccc(F)cc2)s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000015882668 568857305 /nfs/dbraw/zinc/85/73/05/568857305.db2.gz WVRZBHCBJIIFOG-UHFFFAOYSA-N 0 0 448.461 3.960 50 5 IHBARN CCOC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1 ZINC000012943554 568870486 /nfs/dbraw/zinc/87/04/86/568870486.db2.gz JSJXGJGAZDIUKS-GOSISDBHSA-N 0 0 426.425 3.520 50 5 IHBARN COC(=O)c1c(C)c(C)sc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016346073 568877217 /nfs/dbraw/zinc/87/72/17/568877217.db2.gz JTPWOAGYPUVTKE-UHFFFAOYSA-N 0 0 434.543 3.579 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c1 ZINC000137795296 568893205 /nfs/dbraw/zinc/89/32/05/568893205.db2.gz QCMIGTMWYPLPKM-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1[C@H](C(=O)OC)CC2 ZINC000001744162 568897626 /nfs/dbraw/zinc/89/76/26/568897626.db2.gz RZGTVJJGISNFDP-SECBINFHSA-N 0 0 438.845 3.551 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000016448088 568903163 /nfs/dbraw/zinc/90/31/63/568903163.db2.gz OBERWSXWVGQVOR-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN CCn1c2cc(Br)c(NC(=O)c3ccccc3[N+](=O)[O-])cc2n(CC)c1=O ZINC000016448480 568903396 /nfs/dbraw/zinc/90/33/96/568903396.db2.gz RXOJYCQWUMRNQK-UHFFFAOYSA-N 0 0 433.262 3.766 50 5 IHBARN CCCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001890900 568917824 /nfs/dbraw/zinc/91/78/24/568917824.db2.gz QSOCGTBYEFYVQW-URXFXBBRSA-N 0 0 446.507 3.951 50 5 biogenic IHBARN CN(c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000089365268 568921208 /nfs/dbraw/zinc/92/12/08/568921208.db2.gz CTOOMLKUWBLAHO-UHFFFAOYSA-N 0 0 430.413 3.778 50 5 IHBARN CCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(OCC)c1OCC ZINC000016600922 568924969 /nfs/dbraw/zinc/92/49/69/568924969.db2.gz WJSVVGVNRQYPFS-UHFFFAOYSA-N 0 0 443.500 3.753 50 5 IHBARN CN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000026924366 568926238 /nfs/dbraw/zinc/92/62/38/568926238.db2.gz DENJMVZJQCNYTM-UHFFFAOYSA-N 0 0 449.895 3.801 50 5 IHBARN CC(=O)N1N=C(c2ccncc2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819769 568966741 /nfs/dbraw/zinc/96/67/41/568966741.db2.gz BAHBZOUEGMXZPN-NRFANRHFSA-N 0 0 449.379 3.929 50 5 IHBARN Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c([N+](=O)[O-])c1 ZINC000169621136 568968713 /nfs/dbraw/zinc/96/87/13/568968713.db2.gz ZWCABHRNRYFSAW-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878386 569094696 /nfs/dbraw/zinc/09/46/96/569094696.db2.gz ZHWXEKCCEHSYKX-UHFFFAOYSA-N 0 0 442.457 3.821 50 5 IHBARN C[C@H]1CCCN(c2ccc(C(=O)N3CCC[C@H]3c3nnc4ccccn43)cc2[N+](=O)[O-])C1 ZINC000036427673 569108518 /nfs/dbraw/zinc/10/85/18/569108518.db2.gz HAZQOZPPBDFGEG-LPHOPBHVSA-N 0 0 434.500 3.851 50 5 IHBARN COc1ccc(N(CC(F)(F)F)C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1 ZINC000013159911 569125751 /nfs/dbraw/zinc/12/57/51/569125751.db2.gz UGXFQNUZPPELOE-UHFFFAOYSA-N 0 0 426.347 3.664 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2ccccc2OC(C)C)CC1 ZINC000013322656 569155091 /nfs/dbraw/zinc/15/50/91/569155091.db2.gz WPKWKDRGRDDRLZ-UHFFFAOYSA-N 0 0 428.489 3.740 50 5 IHBARN Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000014426896 569159088 /nfs/dbraw/zinc/15/90/88/569159088.db2.gz IHEUCAVAFMDFCF-UHFFFAOYSA-N 0 0 437.905 3.596 50 5 IHBARN CCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002147427 569186987 /nfs/dbraw/zinc/18/69/87/569186987.db2.gz OLXMLQFLHYUYDF-REWPJTCUSA-N 0 0 432.480 3.561 50 5 biogenic IHBARN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)NC(C)(C)C ZINC000037427952 569195946 /nfs/dbraw/zinc/19/59/46/569195946.db2.gz JBGMGGUIBJRQQU-OAQYLSRUSA-N 0 0 441.532 3.546 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc1Br ZINC000002268982 569215675 /nfs/dbraw/zinc/21/56/75/569215675.db2.gz NJZHXETUFSXHIK-UHFFFAOYSA-N 0 0 428.239 3.632 50 5 IHBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1 ZINC000002255202 569216802 /nfs/dbraw/zinc/21/68/02/569216802.db2.gz GEWDTUTYSNNSGX-GOSISDBHSA-N 0 0 441.491 3.530 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732384 569257858 /nfs/dbraw/zinc/25/78/58/569257858.db2.gz FRFBDFBDAODCNX-QNIAMRLHSA-N 0 0 427.460 3.971 50 5 IHBARN COc1cc2c(=O)[nH]c3c(C(=O)OC(C)C)c4nc5ccccc5nc4n3c2cc1OC ZINC000002285275 569263869 /nfs/dbraw/zinc/26/38/69/569263869.db2.gz QQZCLCYFRNTTAV-UHFFFAOYSA-N 0 0 432.436 3.872 50 5 IHBARN C[C@@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000253420039 569266822 /nfs/dbraw/zinc/26/68/22/569266822.db2.gz ISPLYTRMMYPCFT-IUODEOHRSA-N 0 0 432.502 3.846 50 5 IHBARN COc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000002324092 569274038 /nfs/dbraw/zinc/27/40/38/569274038.db2.gz UAWWBGGZVILZQX-UHFFFAOYSA-N 0 0 434.832 3.792 50 5 IHBARN CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000009328786 569295601 /nfs/dbraw/zinc/29/56/01/569295601.db2.gz SWRHVZKVHHCYFM-UHFFFAOYSA-N 0 0 427.486 3.688 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1Cl ZINC000009892079 569298467 /nfs/dbraw/zinc/29/84/67/569298467.db2.gz UPQUWTDKNJHSSP-UHFFFAOYSA-N 0 0 439.324 3.739 50 5 IHBARN C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010716790 569300616 /nfs/dbraw/zinc/30/06/16/569300616.db2.gz BSKVEMKXOCSWFD-LLVKDONJSA-N 0 0 441.421 3.631 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O ZINC000095929412 569375227 /nfs/dbraw/zinc/37/52/27/569375227.db2.gz FTVKFSCPYUDRJV-OAQYLSRUSA-N 0 0 447.426 3.696 50 5 IHBARN C[C@@H]1CCCN(Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393755 569404299 /nfs/dbraw/zinc/40/42/99/569404299.db2.gz SGYDCJDFKYREQH-LJQANCHMSA-N 0 0 442.563 3.723 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O ZINC000002483328 569404851 /nfs/dbraw/zinc/40/48/51/569404851.db2.gz HBTUNLDEXHVWHC-LJQANCHMSA-N 0 0 439.453 3.621 50 5 IHBARN COC(=O)CSc1cc([N+](=O)[O-])cc2c1c([C@H]1OCCS1)nn2-c1ccccc1 ZINC000002601104 569410013 /nfs/dbraw/zinc/41/00/13/569410013.db2.gz FQAPXMXRLSKHHI-IBGZPJMESA-N 0 0 431.495 3.961 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C)C[C@H](C)CC2 ZINC000002601670 569410114 /nfs/dbraw/zinc/41/01/14/569410114.db2.gz WRHSXHWLUBEBFJ-GFCCVEGCSA-N 0 0 434.518 3.882 50 5 IHBARN CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)CCCC2 ZINC000002617356 569410382 /nfs/dbraw/zinc/41/03/82/569410382.db2.gz ZLMBGSYFFOGQFV-LLVKDONJSA-N 0 0 431.470 3.678 50 5 IHBARN COc1cccc(C2=N/C(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)C(=O)O2)c1 ZINC000002637153 569413187 /nfs/dbraw/zinc/41/31/87/569413187.db2.gz NEBHSHAETCBIST-MHWRWJLKSA-N 0 0 434.433 3.889 50 5 IHBARN CCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCOc2ccccc2)=C1C ZINC000002757454 569420240 /nfs/dbraw/zinc/42/02/40/569420240.db2.gz HRYONXURNJUTGX-FQEVSTJZSA-N 0 0 425.441 3.577 50 5 IHBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1OC ZINC000028803596 569421058 /nfs/dbraw/zinc/42/10/58/569421058.db2.gz IDXUORYVLCGWJL-UHFFFAOYSA-N 0 0 441.362 3.547 50 5 IHBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccc([N+](=O)[O-])c1 ZINC000002800753 569422329 /nfs/dbraw/zinc/42/23/29/569422329.db2.gz OUEZMLWHLCGMKC-UHFFFAOYSA-N 0 0 436.449 3.677 50 5 IHBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1cnc([N+](=O)[O-])n1 ZINC000002882240 569424074 /nfs/dbraw/zinc/42/40/74/569424074.db2.gz WOATVDNISYGICZ-UHFFFAOYSA-N 0 0 429.458 3.510 50 5 IHBARN COc1cc(C2=NC(=CNc3cc([N+](=O)[O-])ccc3Cl)C(=O)O2)cc(OC)c1OC ZINC000002946459 569426898 /nfs/dbraw/zinc/42/68/98/569426898.db2.gz SPTRXQQRSAKPDV-ZROIWOOFSA-N 0 0 433.804 3.531 50 5 IHBARN COC(CNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)OC ZINC000003021406 569435966 /nfs/dbraw/zinc/43/59/66/569435966.db2.gz TYINCGUGGSQVIV-UHFFFAOYSA-N 0 0 441.303 3.857 50 5 IHBARN Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)s2)cc1 ZINC000002997848 569434930 /nfs/dbraw/zinc/43/49/30/569434930.db2.gz PNFVXQVJCFSNJW-UHFFFAOYSA-N 0 0 447.473 3.877 50 5 IHBARN O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2 ZINC000003009098 569435264 /nfs/dbraw/zinc/43/52/64/569435264.db2.gz FTTGJYMNLZQJSU-UHFFFAOYSA-N 0 0 432.502 3.508 50 5 IHBARN O=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000003017536 569435532 /nfs/dbraw/zinc/43/55/32/569435532.db2.gz MPIOIUQYQAASNF-UHFFFAOYSA-N 0 0 426.425 3.770 50 5 IHBARN CCOC(=O)c1ccc(C)c(-c2ccc(C=Cc3[nH]c4ncnn4c(=O)c3[N+](=O)[O-])o2)c1 ZINC000230161281 569439764 /nfs/dbraw/zinc/43/97/64/569439764.db2.gz IITYQRITJAMQRC-VURMDHGXSA-N 0 0 435.396 3.654 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(CCOc2ccccc2)CC1 ZINC000029955392 569439784 /nfs/dbraw/zinc/43/97/84/569439784.db2.gz BHDPMBQPKUGJGG-UHFFFAOYSA-N 0 0 440.378 3.723 50 5 IHBARN Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)c3ccccc3)ccc2[N+](=O)[O-])cc1 ZINC000003118315 569440389 /nfs/dbraw/zinc/44/03/89/569440389.db2.gz ILRQSNLFGVMYNF-UHFFFAOYSA-N 0 0 433.463 3.504 50 5 IHBARN O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000003195640 569441546 /nfs/dbraw/zinc/44/15/46/569441546.db2.gz BNPZWSNTWXYBNW-UHFFFAOYSA-N 0 0 433.332 3.523 50 5 IHBARN Cc1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(F)c1 ZINC000058128534 569448068 /nfs/dbraw/zinc/44/80/68/569448068.db2.gz WSMNUNVNXMQZDN-UHFFFAOYSA-N 0 0 440.397 3.822 50 5 IHBARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000003418659 569450314 /nfs/dbraw/zinc/45/03/14/569450314.db2.gz SYCRUWQKULPPOY-FQEVSTJZSA-N 0 0 441.440 3.929 50 5 IHBARN CCOC(=O)c1c(C)c2ccccc2nc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000030909442 569450799 /nfs/dbraw/zinc/45/07/99/569450799.db2.gz ZWDFITBTYWXEPX-UHFFFAOYSA-N 0 0 438.392 3.714 50 5 IHBARN CCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003878019 569456808 /nfs/dbraw/zinc/45/68/08/569456808.db2.gz 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COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001122393 522899628 /nfs/dbraw/zinc/89/96/28/522899628.db2.gz ONEDKGQMIBVLGB-UHFFFAOYSA-N 0 0 426.400 3.760 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000016033181 524025687 /nfs/dbraw/zinc/02/56/87/524025687.db2.gz LNNFASIGHIHUBR-ZHRMCQFGSA-N 0 0 446.438 3.505 50 5 IHBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)C1 ZINC000015592532 525213714 /nfs/dbraw/zinc/21/37/14/525213714.db2.gz HMLPWFXKMSCAMZ-ZIAGYGMSSA-N 0 0 435.477 3.653 50 5 IHBARN CS(=O)(=O)c1ccc(N2CCN(c3ccnc4cc(Cl)ccc43)CC2)c([N+](=O)[O-])c1 ZINC000012644577 525253358 /nfs/dbraw/zinc/25/33/58/525253358.db2.gz HZNGISDQUHGNJN-UHFFFAOYSA-N 0 0 446.916 3.527 50 5 IHBARN C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000012553829 525329686 /nfs/dbraw/zinc/32/96/86/525329686.db2.gz ILAPHKKZQDDJDZ-CQSZACIVSA-N 0 0 447.333 3.600 50 5 IHBARN 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O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000012735721 527461797 /nfs/dbraw/zinc/46/17/97/527461797.db2.gz DFLAAKLOXMDVQU-SNVBAGLBSA-N 0 0 444.658 3.705 50 5 IHBARN O=c1c2ccccc2nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1Cc1ccccc1 ZINC000020239317 527465016 /nfs/dbraw/zinc/46/50/16/527465016.db2.gz VLDLMWJUVDIPNN-UHFFFAOYSA-N 0 0 441.491 3.680 50 5 IHBARN O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000021129075 527508626 /nfs/dbraw/zinc/50/86/26/527508626.db2.gz WNGWHLZDVULSGP-UHFFFAOYSA-N 0 0 439.497 3.879 50 5 IHBARN Nn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000012661172 527583964 /nfs/dbraw/zinc/58/39/64/527583964.db2.gz KRFNTYLVHYMYNY-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccco2)cc1 ZINC000002206454 555757694 /nfs/dbraw/zinc/75/76/94/555757694.db2.gz DTBHZBWQKMWQKR-UHFFFAOYSA-N 0 0 427.460 3.760 50 5 IHBARN COc1cc(-c2noc(CCCCCNc3nc4sccn4c3[N+](=O)[O-])n2)ccc1O ZINC000072275427 556456408 /nfs/dbraw/zinc/45/64/08/556456408.db2.gz QRUWJBLLJYCFFH-UHFFFAOYSA-N 0 0 444.473 3.893 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(CN2CCCC2=O)c1 ZINC000030127718 556490640 /nfs/dbraw/zinc/49/06/40/556490640.db2.gz WMCQFFJGMMASRW-UHFFFAOYSA-N 0 0 425.488 3.916 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000013592711 556530642 /nfs/dbraw/zinc/53/06/42/556530642.db2.gz FRFBDFBDAODCNX-RZTXVSJASA-N 0 0 427.460 3.971 50 5 IHBARN COP(=O)(OC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccc2c(c1)OCO2 ZINC000016749974 556636855 /nfs/dbraw/zinc/63/68/55/556636855.db2.gz BWOAULXDCSEWNQ-UHFFFAOYSA-N 0 0 447.340 3.702 50 5 IHBARN COC(=O)C1(C(=O)OC)[C@@H](/C=C/c2cccc([N+](=O)[O-])c2)[C@@]1(C)C(=O)c1ccc(C)cc1 ZINC000013514129 556666708 /nfs/dbraw/zinc/66/67/08/556666708.db2.gz FQXIZKVQUHAIJM-KYBPXCETSA-N 0 0 437.448 3.768 50 5 IHBARN Cc1ccccc1-c1nc2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2n1 ZINC000013749338 556724569 /nfs/dbraw/zinc/72/45/69/556724569.db2.gz LDOXAYFDWGFPAH-UNOMPAQXSA-N 0 0 430.445 3.842 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O ZINC000013896642 556749363 /nfs/dbraw/zinc/74/93/63/556749363.db2.gz USTZPVGSALSHNK-UHFFFAOYSA-N 0 0 432.285 3.615 50 5 IHBARN COc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000096450690 556815343 /nfs/dbraw/zinc/81/53/43/556815343.db2.gz FIYUHHMCMLWPHL-LRAPTIAOSA-N 0 0 434.832 3.849 50 5 IHBARN O=C(NC[C@@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000048365171 557074684 /nfs/dbraw/zinc/07/46/84/557074684.db2.gz PRECAMVPMMDSQL-HXUWFJFHSA-N 0 0 428.448 3.963 50 5 IHBARN COC(=O)C[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000017586972 557099097 /nfs/dbraw/zinc/09/90/97/557099097.db2.gz ZXGOCTZXZOMTED-GOSISDBHSA-N 0 0 445.903 3.885 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCc2coc(-c3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000024707010 557124461 /nfs/dbraw/zinc/12/44/61/557124461.db2.gz PKLGESZNFAWVGZ-UHFFFAOYSA-N 0 0 431.470 3.859 50 5 IHBARN O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000024766308 557134936 /nfs/dbraw/zinc/13/49/36/557134936.db2.gz MFGKHURXXUOWHR-UHFFFAOYSA-N 0 0 429.610 3.512 50 5 IHBARN COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc([N+](=O)[O-])c1 ZINC000000721022 557150907 /nfs/dbraw/zinc/15/09/07/557150907.db2.gz YSVDKZKWVKRSJG-UHFFFAOYSA-N 0 0 437.172 3.528 50 5 IHBARN O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000779528 557173703 /nfs/dbraw/zinc/17/37/03/557173703.db2.gz CYLDUBJISWWHOG-UHFFFAOYSA-N 0 0 445.475 3.625 50 5 IHBARN COCCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100872527 557194196 /nfs/dbraw/zinc/19/41/96/557194196.db2.gz ZZMDNLZWXAZIFN-ICFOKQHNSA-N 0 0 442.316 3.823 50 5 IHBARN CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000011012549 557256297 /nfs/dbraw/zinc/25/62/97/557256297.db2.gz OPFAWYNULMDFHA-UHFFFAOYSA-N 0 0 435.271 3.553 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000101276389 557269009 /nfs/dbraw/zinc/26/90/09/557269009.db2.gz UHCSVBBEXILQTG-QZTJIDSGSA-N 0 0 441.871 3.981 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(NCc2ccccc2)s1 ZINC000014360959 557335650 /nfs/dbraw/zinc/33/56/50/557335650.db2.gz SLJRGOQRONMVNO-UHFFFAOYSA-N 0 0 431.499 3.798 50 5 IHBARN CSc1nc2ccc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)cc2s1 ZINC000014500832 557338677 /nfs/dbraw/zinc/33/86/77/557338677.db2.gz JRZKACJBDYRRLT-UHFFFAOYSA-N 0 0 443.554 3.931 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000102713461 557374527 /nfs/dbraw/zinc/37/45/27/557374527.db2.gz IOSCYWBRIHXQPY-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102744583 557380856 /nfs/dbraw/zinc/38/08/56/557380856.db2.gz ZOKVJUKWKKGWFH-CWTRNNRKSA-N 0 0 444.513 3.648 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102766136 557381312 /nfs/dbraw/zinc/38/13/12/557381312.db2.gz VUKMGDAVKDJOAH-BHDDXSALSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102755061 557383972 /nfs/dbraw/zinc/38/39/72/557383972.db2.gz FKUSPIUAIQCNHS-DNVJHFABSA-N 0 0 443.459 3.950 50 5 IHBARN Cc1ccc(-n2c(O)c3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000103617038 557439241 /nfs/dbraw/zinc/43/92/41/557439241.db2.gz NAITYWUJYVPUTD-IFMALSPDSA-N 0 0 426.432 3.686 50 5 IHBARN O=C(Nn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000002971453 562931343 /nfs/dbraw/zinc/93/13/43/562931343.db2.gz JXLUURJTLOFYNX-UHFFFAOYSA-N 0 0 432.461 3.981 50 5 IHBARN C[C@@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000003443561 562935878 /nfs/dbraw/zinc/93/58/78/562935878.db2.gz XMHISVYXUHQDBN-LLVKDONJSA-N 0 0 443.353 3.617 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001059695 568654649 /nfs/dbraw/zinc/65/46/49/568654649.db2.gz AISJENGCVZPFMW-SFHVURJKSA-N 0 0 427.438 3.678 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)CCCC2 ZINC000001067917 568656244 /nfs/dbraw/zinc/65/62/44/568656244.db2.gz TZAINAAUOWJSTR-UHFFFAOYSA-N 0 0 440.481 3.819 50 5 IHBARN COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000001087572 568657759 /nfs/dbraw/zinc/65/77/59/568657759.db2.gz GGWYYPBMPAFXIV-NRFANRHFSA-N 0 0 447.451 3.591 50 5 IHBARN O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000052521499 568658200 /nfs/dbraw/zinc/65/82/00/568658200.db2.gz VZRQZBWVOBHXSM-UHFFFAOYSA-N 0 0 438.406 3.984 50 5 IHBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001114622 568659602 /nfs/dbraw/zinc/65/96/02/568659602.db2.gz IQQVLYTVNDSMRH-UHFFFAOYSA-N 0 0 439.877 3.749 50 5 IHBARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000001188583 568735987 /nfs/dbraw/zinc/73/59/87/568735987.db2.gz DAMNVJOBJCXKHJ-OAQYLSRUSA-N 0 0 447.451 3.639 50 5 IHBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000001184012 568736010 /nfs/dbraw/zinc/73/60/10/568736010.db2.gz NVQVGGUBINGHKZ-KRWDZBQOSA-N 0 0 445.273 3.932 50 5 IHBARN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000001184013 568736022 /nfs/dbraw/zinc/73/60/22/568736022.db2.gz NVQVGGUBINGHKZ-QGZVFWFLSA-N 0 0 445.273 3.932 50 5 IHBARN COc1cccc(-c2c[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000083973788 568787562 /nfs/dbraw/zinc/78/75/62/568787562.db2.gz XWLBECWRUFPOCE-IBGZPJMESA-N 0 0 428.470 3.519 50 5 IHBARN CCCN(C(=O)c1cccs1)C1CCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000084750304 568800874 /nfs/dbraw/zinc/80/08/74/568800874.db2.gz IQSSAPMHZCIYAB-UHFFFAOYSA-N 0 0 431.514 3.822 50 5 IHBARN CCCCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100681507 568843383 /nfs/dbraw/zinc/84/33/83/568843383.db2.gz MUAPEMWEJAZQKE-UHFFFAOYSA-N 0 0 429.524 3.639 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)nn1 ZINC000015880832 568854290 /nfs/dbraw/zinc/85/42/90/568854290.db2.gz GBBIHQJVPKAOOU-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN Cc1ccc(C(=O)Nc2cc(-n3c(C)nc4ncccc4c3=O)ccc2F)cc1[N+](=O)[O-] ZINC000015881361 568855012 /nfs/dbraw/zinc/85/50/12/568855012.db2.gz SPYALYKJEZIDQS-UHFFFAOYSA-N 0 0 433.399 3.697 50 5 IHBARN Cc1cc(C)c(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000016447822 568903315 /nfs/dbraw/zinc/90/33/15/568903315.db2.gz SCBYLQUUULTCNJ-UHFFFAOYSA-N 0 0 438.509 3.925 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000001890896 568917614 /nfs/dbraw/zinc/91/76/14/568917614.db2.gz QSOCGTBYEFYVQW-XUZZJYLKSA-N 0 0 446.507 3.951 50 5 biogenic IHBARN CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792115 568927147 /nfs/dbraw/zinc/92/71/47/568927147.db2.gz AJKSIXZCFVECJC-UHFFFAOYSA-N 0 0 432.432 3.551 50 5 biogenic IHBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@H]1CCCO1 ZINC000008792367 568927292 /nfs/dbraw/zinc/92/72/92/568927292.db2.gz SNFQBHRFUKTLQS-NVXWUHKLSA-N 0 0 441.487 3.654 50 5 biogenic IHBARN CCCCn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000065322454 569136729 /nfs/dbraw/zinc/13/67/29/569136729.db2.gz MCNLOTZCILPUOP-UHFFFAOYSA-N 0 0 437.500 3.829 50 5 IHBARN O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000010218287 569153482 /nfs/dbraw/zinc/15/34/82/569153482.db2.gz CVVCABCRXJQYJJ-UHFFFAOYSA-N 0 0 431.495 3.911 50 5 IHBARN COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000014668205 569161291 /nfs/dbraw/zinc/16/12/91/569161291.db2.gz BDZWTUWRJGWLED-UHFFFAOYSA-N 0 0 426.450 3.617 50 5 IHBARN CC[C@@H](C)N1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002091604 569178671 /nfs/dbraw/zinc/17/86/71/569178671.db2.gz LAUHQKWVWDBCBB-ODMCQALKSA-N 0 0 432.480 3.560 50 5 biogenic IHBARN CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002091608 569178707 /nfs/dbraw/zinc/17/87/07/569178707.db2.gz LAUHQKWVWDBCBB-WRPOGVCQSA-N 0 0 432.480 3.560 50 5 biogenic IHBARN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 ZINC000037399037 569194162 /nfs/dbraw/zinc/19/41/62/569194162.db2.gz DWSMJRVRQWJDOI-UHFFFAOYSA-N 0 0 449.486 3.694 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)COC(C)(C)C2 ZINC000002266359 569215682 /nfs/dbraw/zinc/21/56/82/569215682.db2.gz JQIFMBDPUZBBGT-UHFFFAOYSA-N 0 0 449.441 3.845 50 5 IHBARN COc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000027534114 569267631 /nfs/dbraw/zinc/26/76/31/569267631.db2.gz RZPOXFXOFSZWPT-UHFFFAOYSA-N 0 0 433.420 3.719 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H](Sc2ccc(Br)cc2)C1=O ZINC000008773180 569290455 /nfs/dbraw/zinc/29/04/55/569290455.db2.gz RQTUOKWBQLKJDP-OAHLLOKOSA-N 0 0 437.271 3.790 50 5 IHBARN CCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC ZINC000008983555 569292720 /nfs/dbraw/zinc/29/27/20/569292720.db2.gz OJXHAWSGLGJXMP-UHFFFAOYSA-N 0 0 433.486 3.918 50 5 IHBARN CCOc1ccc(NC(=O)Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000009327870 569295554 /nfs/dbraw/zinc/29/55/54/569295554.db2.gz ARNFASJKOFKNNW-UHFFFAOYSA-N 0 0 427.486 3.596 50 5 IHBARN COc1cc(C(=O)Nc2nnc(CCCc3ccccc3)s2)c([N+](=O)[O-])cc1OC ZINC000009426477 569296112 /nfs/dbraw/zinc/29/61/12/569296112.db2.gz OIBXOGHXYYXFFK-UHFFFAOYSA-N 0 0 428.470 3.891 50 5 IHBARN COc1ccc(Cc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)s2)cc1 ZINC000009805611 569297971 /nfs/dbraw/zinc/29/79/71/569297971.db2.gz CCKIOJODJNTUDQ-UHFFFAOYSA-N 0 0 429.414 3.515 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002413441 569301129 /nfs/dbraw/zinc/30/11/29/569301129.db2.gz QOORHXFLLSYWGU-UHFFFAOYSA-N 0 0 429.480 3.719 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c1=O ZINC000002435035 569303666 /nfs/dbraw/zinc/30/36/66/569303666.db2.gz ADWXFHGIOFOIOJ-UHFFFAOYSA-N 0 0 431.471 3.908 50 5 IHBARN O=[N+]([O-])c1cc(Br)cnc1N1CCc2c(ncn2CCc2ccccc2)C1 ZINC000095467522 569371020 /nfs/dbraw/zinc/37/10/20/569371020.db2.gz IVLWGPZRDOHAGY-UHFFFAOYSA-N 0 0 428.290 3.754 50 5 IHBARN CCc1cc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2cc([N+](=O)[O-])ccc2n1 ZINC000095468140 569371207 /nfs/dbraw/zinc/37/12/07/569371207.db2.gz ZLCREMVDXJFJLR-UHFFFAOYSA-N 0 0 435.408 3.954 50 5 IHBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C3CC3)CC2)n1 ZINC000096317122 569393224 /nfs/dbraw/zinc/39/32/24/569393224.db2.gz UXIDFMBWLUAUCZ-INIZCTEOSA-N 0 0 437.544 3.856 50 5 IHBARN COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000055543667 569407218 /nfs/dbraw/zinc/40/72/18/569407218.db2.gz BAGNGDCFQHMIIM-UHFFFAOYSA-N 0 0 425.407 3.953 50 5 IHBARN CCOc1ccccc1C(=O)NCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000002630466 569412354 /nfs/dbraw/zinc/41/23/54/569412354.db2.gz RCLDMRLTPNNNIS-UHFFFAOYSA-N 0 0 431.444 3.818 50 5 IHBARN CCCCOc1ccc(C(=O)NOCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC ZINC000002650011 569414655 /nfs/dbraw/zinc/41/46/55/569414655.db2.gz XGEVNMBHAOEBHQ-UHFFFAOYSA-N 0 0 432.429 3.510 50 5 IHBARN CCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCOc2ccccc2)=C1C ZINC000002757453 569420235 /nfs/dbraw/zinc/42/02/35/569420235.db2.gz HRYONXURNJUTGX-HXUWFJFHSA-N 0 0 425.441 3.577 50 5 IHBARN NC(=O)c1c2c(sc1NC(=O)c1ccc(Cn3cc([N+](=O)[O-])cn3)o1)CCCCCC2 ZINC000002767919 569420829 /nfs/dbraw/zinc/42/08/29/569420829.db2.gz RDPIDMBSZNRSNG-UHFFFAOYSA-N 0 0 443.485 3.504 50 5 IHBARN CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc4c23)C1 ZINC000002798777 569421642 /nfs/dbraw/zinc/42/16/42/569421642.db2.gz IYKWNWBESHMNRH-LBPRGKRZSA-N 0 0 425.518 3.837 50 5 IHBARN Cc1ccc([N+](=O)[O-])c(OCCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 ZINC000002868770 569423749 /nfs/dbraw/zinc/42/37/49/569423749.db2.gz DNJRSFJHDKFXBX-UHFFFAOYSA-N 0 0 431.448 3.778 50 5 IHBARN CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002874430 569423848 /nfs/dbraw/zinc/42/38/48/569423848.db2.gz VESCVUVHZFDYFX-UHFFFAOYSA-N 0 0 443.460 3.502 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O ZINC000002921634 569425413 /nfs/dbraw/zinc/42/54/13/569425413.db2.gz GMOIXDLQRCXXLJ-UHFFFAOYSA-N 0 0 436.449 3.681 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)c1 ZINC000227068353 569431450 /nfs/dbraw/zinc/43/14/50/569431450.db2.gz KKWLEQOPCNKWOY-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 ZINC000002998099 569434956 /nfs/dbraw/zinc/43/49/56/569434956.db2.gz KPSLDZRRZSMYNL-ZQFKLAOWSA-N 0 0 438.439 3.674 50 5 IHBARN Cc1ccccc1OCC(=O)Nc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000003014128 569435324 /nfs/dbraw/zinc/43/53/24/569435324.db2.gz OETRQQGPYSDSPP-UHFFFAOYSA-N 0 0 431.404 3.721 50 5 IHBARN CCc1ccc(NC(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057509120 569438341 /nfs/dbraw/zinc/43/83/41/569438341.db2.gz RKWOJVINWNFPNF-KRWDZBQOSA-N 0 0 433.512 3.855 50 5 IHBARN O=C(NCc1ccccc1Cl)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1 ZINC000003154691 569441003 /nfs/dbraw/zinc/44/10/03/569441003.db2.gz MUYWEBMWGFAYOH-LDADJPATSA-N 0 0 425.828 3.929 50 5 IHBARN COc1ccc(N[C@@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003163946 569441019 /nfs/dbraw/zinc/44/10/19/569441019.db2.gz GXJWJLBKSOCACY-MFKMUULPSA-N 0 0 442.683 3.617 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)Nc2cccc(Br)c2)cc1[N+](=O)[O-] ZINC000003293822 569444530 /nfs/dbraw/zinc/44/45/30/569444530.db2.gz QBVRVHCKPFTJED-UHFFFAOYSA-N 0 0 434.275 3.889 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 ZINC000058161750 569449162 /nfs/dbraw/zinc/44/91/62/569449162.db2.gz JTPRJOXLKOLADU-CQSZACIVSA-N 0 0 444.513 3.598 50 5 IHBARN COc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC ZINC000003450259 569451136 /nfs/dbraw/zinc/45/11/36/569451136.db2.gz WLBCBXCABUBABP-UHFFFAOYSA-N 0 0 429.212 3.714 50 5 IHBARN Cc1nn(CC(=O)Nc2c(Br)cc(C)cc2Br)c(C)c1[N+](=O)[O-] ZINC000003443899 569451350 /nfs/dbraw/zinc/45/13/50/569451350.db2.gz FZAPDHKJRPPUTE-UHFFFAOYSA-N 0 0 446.099 3.880 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N2C(=O)[C@H](C)SC2=N1 ZINC000003636653 569455268 /nfs/dbraw/zinc/45/52/68/569455268.db2.gz DNWXTKUEXRAZRK-IFXJQAMLSA-N 0 0 437.477 3.987 50 5 IHBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000003641593 569455536 /nfs/dbraw/zinc/45/55/36/569455536.db2.gz KYAQYHAAODYNCS-OAQYLSRUSA-N 0 0 448.435 3.524 50 5 IHBARN C[C@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn43)cc2[N+](=O)[O-])C1 ZINC000031500337 569456608 /nfs/dbraw/zinc/45/66/08/569456608.db2.gz HAZQOZPPBDFGEG-QFBILLFUSA-N 0 0 434.500 3.851 50 5 IHBARN CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003878112 569456772 /nfs/dbraw/zinc/45/67/72/569456772.db2.gz JDWHYUXNXLFGCZ-SNVBAGLBSA-N 0 0 427.741 3.740 50 5 IHBARN CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 ZINC000032211197 569460824 /nfs/dbraw/zinc/46/08/24/569460824.db2.gz QLEISTLTHCBMJM-AWEZNQCLSA-N 0 0 425.514 3.765 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000229856916 569461964 /nfs/dbraw/zinc/46/19/64/569461964.db2.gz AGYXVVSRSPFRSQ-WOZUAGRISA-N 0 0 445.475 3.725 50 5 IHBARN O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc([N+](=O)[O-])cc1 ZINC000008445751 569464497 /nfs/dbraw/zinc/46/44/97/569464497.db2.gz QILMBZWYPKAPIG-UHFFFAOYSA-N 0 0 440.510 3.857 50 5 IHBARN O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008741415 569472858 /nfs/dbraw/zinc/47/28/58/569472858.db2.gz IEMDSPUWMPROLD-UHFFFAOYSA-N 0 0 445.435 3.887 50 5 IHBARN C[C@H](c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040157199 569494267 /nfs/dbraw/zinc/49/42/67/569494267.db2.gz IVAGJSUSKLGNSK-QGZVFWFLSA-N 0 0 425.510 3.816 50 5 IHBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(C)c4[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000008992335 569495358 /nfs/dbraw/zinc/49/53/58/569495358.db2.gz DQHFBBLIUXULGB-JOCHJYFZSA-N 0 0 431.452 3.904 50 5 IHBARN O=C(CSc1nnc2[nH]c3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009127198 569505149 /nfs/dbraw/zinc/50/51/49/569505149.db2.gz CLMDEDXYPWTQLZ-UHFFFAOYSA-N 0 0 447.274 3.612 50 5 IHBARN CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N)c([N+](=O)[O-])c1 ZINC000009130786 569506117 /nfs/dbraw/zinc/50/61/17/569506117.db2.gz FLPKZHZTKVXZJA-MRXNPFEDSA-N 0 0 425.272 3.877 50 5 IHBARN Cc1cc2oc(=O)cc(COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)c2cc1C(C)C ZINC000009130709 569506162 /nfs/dbraw/zinc/50/61/62/569506162.db2.gz RFDQAEPVOHBNMJ-UHFFFAOYSA-N 0 0 440.452 3.894 50 5 IHBARN CC(C)(C)c1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3n2)cc1 ZINC000009187119 569510240 /nfs/dbraw/zinc/51/02/40/569510240.db2.gz CQIKVEUDTUEIKQ-UHFFFAOYSA-N 0 0 432.440 3.543 50 5 IHBARN CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000009227388 569513400 /nfs/dbraw/zinc/51/34/00/569513400.db2.gz ODFWLHAKWFLDPF-UHFFFAOYSA-N 0 0 446.312 3.859 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009349106 569524655 /nfs/dbraw/zinc/52/46/55/569524655.db2.gz SNCSTGODCKSLHH-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN CC(C)Oc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000009443800 569535691 /nfs/dbraw/zinc/53/56/91/569535691.db2.gz QETCJAKEAXCSAN-UHFFFAOYSA-N 0 0 447.494 3.924 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1[N+](=O)[O-] ZINC000009463208 569537437 /nfs/dbraw/zinc/53/74/37/569537437.db2.gz QLYOWCNYIFPFJE-HUUCEWRRSA-N 0 0 447.513 3.522 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1ccc2c(c1)OCCO2 ZINC000009502322 569541696 /nfs/dbraw/zinc/54/16/96/569541696.db2.gz IFPNURYBZUEDTD-UHFFFAOYSA-N 0 0 436.511 3.692 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3cccnc3Cl)cc2[N+](=O)[O-])CC1 ZINC000009661893 569557092 /nfs/dbraw/zinc/55/70/92/569557092.db2.gz LEDOBNNTSFPHQN-UHFFFAOYSA-N 0 0 432.864 3.675 50 5 IHBARN Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662690 569557154 /nfs/dbraw/zinc/55/71/54/569557154.db2.gz CSJPOYLFOQOQMN-UHFFFAOYSA-N 0 0 449.511 3.881 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2c(F)cccc2Cl)c1=O ZINC000010187770 569578680 /nfs/dbraw/zinc/57/86/80/569578680.db2.gz AKOGBJUMJBLGTG-UHFFFAOYSA-N 0 0 431.807 3.858 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O ZINC000010188109 569578786 /nfs/dbraw/zinc/57/87/86/569578786.db2.gz BFHUUDRXDVQDLD-UHFFFAOYSA-N 0 0 430.420 3.614 50 5 IHBARN O=C(NCc1ccc(-c2nn3cnnc3s2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000010372893 569581575 /nfs/dbraw/zinc/58/15/75/569581575.db2.gz CNAITVUMIMXJSU-UHFFFAOYSA-N 0 0 448.508 3.889 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009511977 132232316 /nfs/dbraw/zinc/23/23/16/132232316.db2.gz IQVOTCYNCOTVNR-CMDGGOBGSA-N 0 0 441.484 3.881 50 5 IHBARN CCCN(CCC)C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008661897 132289312 /nfs/dbraw/zinc/28/93/12/132289312.db2.gz NLXAKFVLOFMGTF-MJGOQNOKSA-N 0 0 438.528 3.642 50 5 IHBARN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1C ZINC000008916578 132298079 /nfs/dbraw/zinc/29/80/79/132298079.db2.gz WCZCPTSYDIBMTO-UHFFFAOYSA-N 0 0 432.933 3.702 50 5 IHBARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000009465285 132318408 /nfs/dbraw/zinc/31/84/08/132318408.db2.gz CDIROTNGXNGMJL-UHFFFAOYSA-N 0 0 438.406 3.525 50 5 IHBARN COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1 ZINC000009601745 132323060 /nfs/dbraw/zinc/32/30/60/132323060.db2.gz LPBXZDJJQSUJJK-UHFFFAOYSA-N 0 0 436.468 3.771 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(Cl)c1 ZINC000009971639 132333378 /nfs/dbraw/zinc/33/33/78/132333378.db2.gz OTAURTYLVSIYOP-UHFFFAOYSA-N 0 0 435.933 3.638 50 5 IHBARN CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc21 ZINC000012561997 519632874 /nfs/dbraw/zinc/63/28/74/519632874.db2.gz WBTFPWBKTGZGFS-NSHDSACASA-N 0 0 436.390 3.962 50 5 IHBARN CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012654390 519663261 /nfs/dbraw/zinc/66/32/61/519663261.db2.gz DNVORZGSSWXUAT-UHFFFAOYSA-N 0 0 436.877 3.898 50 5 IHBARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)N(c3cccc([N+](=O)[O-])c3)C(=O)N2C)ccc1O ZINC000012899795 520781482 /nfs/dbraw/zinc/78/14/82/520781482.db2.gz CMHLCSQGCSDERQ-FQEVSTJZSA-N 0 0 441.440 3.759 50 5 IHBARN CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccco2)cc1 ZINC000015746784 521488468 /nfs/dbraw/zinc/48/84/68/521488468.db2.gz YPVDDOHWKYGEHY-XMHGGMMESA-N 0 0 449.419 3.774 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)[C@H](C)n1cc([N+](=O)[O-])cn1)C[C@@H](C(C)(C)C)CC2 ZINC000012364853 521785998 /nfs/dbraw/zinc/78/59/98/521785998.db2.gz IDPBUNLJUYFJQM-RYUDHWBXSA-N 0 0 434.518 3.990 50 5 IHBARN CC[C@@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766928 522067175 /nfs/dbraw/zinc/06/71/75/522067175.db2.gz ZZQKEVUESNLCQV-UTKZUKDTSA-N 0 0 443.500 3.636 50 5 IHBARN CC[C@@H](C)n1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000016750711 522451506 /nfs/dbraw/zinc/45/15/06/522451506.db2.gz HFRHKGXCTWYQSZ-SJORKVTESA-N 0 0 429.524 3.899 50 5 IHBARN COC(=O)C1=C(COc2ccc([N+](=O)[O-])c(C)c2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 ZINC000012791079 522890633 /nfs/dbraw/zinc/89/06/33/522890633.db2.gz UYUSSWCWCJZHBC-OAQYLSRUSA-N 0 0 437.452 3.638 50 5 IHBARN COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)nn1 ZINC000022484698 524269199 /nfs/dbraw/zinc/26/91/99/524269199.db2.gz GJIWHWHSGJQQFS-INIZCTEOSA-N 0 0 433.468 3.916 50 5 IHBARN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(C(=O)NCc3ccco3)cc2)n1 ZINC000012629899 525252706 /nfs/dbraw/zinc/25/27/06/525252706.db2.gz XPLBXSWUCXTSHU-UHFFFAOYSA-N 0 0 445.435 3.864 50 5 IHBARN Cc1ccc(OCc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1C ZINC000020442479 525446097 /nfs/dbraw/zinc/44/60/97/525446097.db2.gz CXPWZFMBVTXCMF-UHFFFAOYSA-N 0 0 448.439 3.676 50 5 IHBARN C[C@@]1(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1(Cl)Cl ZINC000022190532 525809522 /nfs/dbraw/zinc/80/95/22/525809522.db2.gz QOYWACUMCHPUEV-INIZCTEOSA-N 0 0 429.281 3.950 50 5 IHBARN O=C(NCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035870303 526736361 /nfs/dbraw/zinc/73/63/61/526736361.db2.gz ZUALGLUEYHSBAG-ILBGXUMGSA-N 0 0 442.519 3.779 50 5 IHBARN Cc1nc(CCNc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])cs1 ZINC000012558048 526830540 /nfs/dbraw/zinc/83/05/40/526830540.db2.gz XZAFFFIZNVMVJZ-UHFFFAOYSA-N 0 0 438.575 3.871 50 5 IHBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2 ZINC000012582301 526914405 /nfs/dbraw/zinc/91/44/05/526914405.db2.gz VYXPQSMUKLAPSQ-UHFFFAOYSA-N 0 0 441.528 3.827 50 5 IHBARN Cc1nc2sc3c(nnn(-c4ccc([N+](=O)[O-])cc4)c3=O)c2c(C)c1Br ZINC000012444820 527208588 /nfs/dbraw/zinc/20/85/88/527208588.db2.gz UMVAOQKWECRLSY-UHFFFAOYSA-N 0 0 432.259 3.678 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000022907967 527376026 /nfs/dbraw/zinc/37/60/26/527376026.db2.gz JSSWGQFLZZGXOM-HXUWFJFHSA-N 0 0 443.550 3.734 50 5 IHBARN O=C(NCCC1=CCCCC1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000020664351 527625733 /nfs/dbraw/zinc/62/57/33/527625733.db2.gz NXGVKBYEZSJCKT-UHFFFAOYSA-N 0 0 435.528 3.937 50 5 IHBARN O=[N+]([O-])c1cccnc1N1CCC([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000071889377 555723297 /nfs/dbraw/zinc/72/32/97/555723297.db2.gz JGNNCGDYJZUGLV-FQEVSTJZSA-N 0 0 444.557 3.840 50 5 IHBARN O=C(NCCCCCCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000008443802 556178410 /nfs/dbraw/zinc/17/84/10/556178410.db2.gz MJRSQLVRGSXJCA-UHFFFAOYSA-N 0 0 428.445 3.613 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000229898972 556404755 /nfs/dbraw/zinc/40/47/55/556404755.db2.gz VUKMGDAVKDJOAH-BHIFYINESA-N 0 0 429.432 3.642 50 5 IHBARN COc1c(Cl)cc(Cl)cc1/C=c1\sc2nc3nc4ccccc4c3nn2c1=O ZINC000013512194 556510574 /nfs/dbraw/zinc/51/05/74/556510574.db2.gz VXFOTJNQLWZXIW-AUWJEWJLSA-N 0 0 429.288 3.716 50 5 IHBARN Cc1c(Cl)cc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1[N+](=O)[O-] ZINC000022959770 556546547 /nfs/dbraw/zinc/54/65/47/556546547.db2.gz YYLDSNQYYGFWIJ-UHFFFAOYSA-N 0 0 433.877 3.562 50 5 IHBARN Cc1cccnc1NC(=O)[C@H]1CCCN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1 ZINC000072308208 556564633 /nfs/dbraw/zinc/56/46/33/556564633.db2.gz RZQQKMXCGXQADD-RDJZCZTQSA-N 0 0 436.472 3.760 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1coc(-c2ccccc2)n1 ZINC000032910991 556581996 /nfs/dbraw/zinc/58/19/96/556581996.db2.gz RCAOSDLAXYGXGI-UHFFFAOYSA-N 0 0 429.454 3.613 50 5 IHBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(C)c4[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000013569974 556697883 /nfs/dbraw/zinc/69/78/83/556697883.db2.gz LCCWCAXUTSVEAM-JOCHJYFZSA-N 0 0 431.452 3.904 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccccc2[N+](=O)[O-])C1=O ZINC000013732849 556720185 /nfs/dbraw/zinc/72/01/85/556720185.db2.gz OMMUFFDOCUDYMZ-NRFANRHFSA-N 0 0 429.436 3.556 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000013732843 556720270 /nfs/dbraw/zinc/72/02/70/556720270.db2.gz YGXNEKGXSLNWFW-NRFANRHFSA-N 0 0 429.436 3.556 50 5 IHBARN Cc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1 ZINC000013752186 556726140 /nfs/dbraw/zinc/72/61/40/556726140.db2.gz OIFBRKRTRXGTJG-UNOMPAQXSA-N 0 0 430.445 3.842 50 5 IHBARN O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000013958278 557007193 /nfs/dbraw/zinc/00/71/93/557007193.db2.gz BDVRGVHNNCZFIY-UHFFFAOYSA-N 0 0 436.472 3.807 50 5 IHBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1cccnc1Cl ZINC000010723323 557021443 /nfs/dbraw/zinc/02/14/43/557021443.db2.gz AWHCMNCLYOGBRX-AWEZNQCLSA-N 0 0 435.867 3.774 50 5 IHBARN O=C(NC[C@H](c1c[nH]c2ccccc21)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000048365174 557074722 /nfs/dbraw/zinc/07/47/22/557074722.db2.gz PRECAMVPMMDSQL-FQEVSTJZSA-N 0 0 428.448 3.963 50 5 IHBARN O=C(NCCC1=CCCCC1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000678496 557134680 /nfs/dbraw/zinc/13/46/80/557134680.db2.gz DGCARAWFRHBMSY-QFIPXVFZSA-N 0 0 447.491 3.809 50 5 IHBARN CC[C@@H](C)n1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100826807 557189848 /nfs/dbraw/zinc/18/98/48/557189848.db2.gz PGCSIHZQCCKTGG-MRXNPFEDSA-N 0 0 436.537 3.549 50 5 IHBARN Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3C3CCCC3)c(=O)n2c1 ZINC000100895263 557199269 /nfs/dbraw/zinc/19/92/69/557199269.db2.gz KHIYVBYBYPCHCI-UHFFFAOYSA-N 0 0 441.535 3.525 50 5 IHBARN O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000011617284 557213019 /nfs/dbraw/zinc/21/30/19/557213019.db2.gz RHAVLXLIKGKBNH-UHFFFAOYSA-N 0 0 446.415 3.550 50 5 IHBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1Cc1ccccc1)c2=O ZINC000100675272 557269046 /nfs/dbraw/zinc/26/90/46/557269046.db2.gz BBYOEVLEAANMRY-UHFFFAOYSA-N 0 0 441.535 3.548 50 5 IHBARN COc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000837153 557279684 /nfs/dbraw/zinc/27/96/84/557279684.db2.gz CMEWECZFOCGWJK-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000102727401 557370332 /nfs/dbraw/zinc/37/03/32/557370332.db2.gz GHOVMVSZIPSWNX-YPAWHYETSA-N 0 0 429.432 3.954 50 5 IHBARN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000014009741 557418073 /nfs/dbraw/zinc/41/80/73/557418073.db2.gz MCVWFHAQQCCHPT-RUDMXATFSA-N 0 0 436.287 3.892 50 5 IHBARN CCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)S(=O)(=O)c1ccc(C)cc1 ZINC000103213729 557427791 /nfs/dbraw/zinc/42/77/91/557427791.db2.gz COGQYWDNZZCAEE-UHFFFAOYSA-N 0 0 430.486 3.597 50 5 IHBARN COc1ccc(Cl)cc1CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110320551 557512710 /nfs/dbraw/zinc/51/27/10/557512710.db2.gz VVENARZEZDXIQM-LJQANCHMSA-N 0 0 445.903 3.828 50 5 IHBARN O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000000864519 557831862 /nfs/dbraw/zinc/83/18/62/557831862.db2.gz DGWVBMHMDWKKSD-HNNXBMFYSA-N 0 0 429.317 3.794 50 5 IHBARN O=C(COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)N[C@@H]1CCCc2ccccc21 ZINC000025036744 557846566 /nfs/dbraw/zinc/84/65/66/557846566.db2.gz PDGWNKICTPKUIG-HXUWFJFHSA-N 0 0 437.496 3.548 50 5 IHBARN CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000000880328 557852324 /nfs/dbraw/zinc/85/23/24/557852324.db2.gz ZEMUHXRJHHPPGS-OVCLIPMQSA-N 0 0 430.214 3.660 50 5 IHBARN Cc1ccc(C(=O)COC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000008690003 562963137 /nfs/dbraw/zinc/96/31/37/562963137.db2.gz POEFHTKGXYIDPN-UHFFFAOYSA-N 0 0 446.459 3.577 50 5 IHBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000020108215 563023652 /nfs/dbraw/zinc/02/36/52/563023652.db2.gz PSNZJLQSLBJKCF-HLFMIMNKSA-N 0 0 441.484 3.990 50 5 IHBARN C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058160161 563143492 /nfs/dbraw/zinc/14/34/92/563143492.db2.gz MPGKGSOQFJYAHQ-CQSZACIVSA-N 0 0 433.306 3.507 50 5 IHBARN Cc1cc(N2CCN([C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)nc(C(C)C)n1 ZINC000015032944 568633183 /nfs/dbraw/zinc/63/31/83/568633183.db2.gz WHHGCQWOKZMFHM-INIZCTEOSA-N 0 0 437.504 3.750 50 5 IHBARN Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000000976382 568647536 /nfs/dbraw/zinc/64/75/36/568647536.db2.gz FYOXCRVPVMTKDK-UHFFFAOYSA-N 0 0 433.877 3.687 50 5 IHBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-] ZINC000001109739 568657979 /nfs/dbraw/zinc/65/79/79/568657979.db2.gz QNRLVMVFIXHALA-UHFFFAOYSA-N 0 0 440.419 3.889 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 ZINC000001115842 568659463 /nfs/dbraw/zinc/65/94/63/568659463.db2.gz KJIYECICUUEALU-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1F ZINC000001135306 568661745 /nfs/dbraw/zinc/66/17/45/568661745.db2.gz IDCFDGCGSOWJLK-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN CCc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000001137083 568662441 /nfs/dbraw/zinc/66/24/41/568662441.db2.gz JOASGVSDRPRZKI-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)c1 ZINC000001158479 568662656 /nfs/dbraw/zinc/66/26/56/568662656.db2.gz OHWJYMZSLBMNKV-QQNJPBSNSA-N 0 0 438.439 3.674 50 5 IHBARN CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC ZINC000001158756 568662909 /nfs/dbraw/zinc/66/29/09/568662909.db2.gz BJGKOHCSGWDGNZ-UWJYYQICSA-N 0 0 445.855 3.957 50 5 IHBARN COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000001170530 568732417 /nfs/dbraw/zinc/73/24/17/568732417.db2.gz LIZRUJPNPOJRHD-UHFFFAOYSA-N 0 0 433.424 3.663 50 5 IHBARN Cc1c(N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000001210800 568737609 /nfs/dbraw/zinc/73/76/09/568737609.db2.gz GFRWVPBGUZKFNJ-ATVHPVEESA-N 0 0 436.449 3.634 50 5 IHBARN O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccco1 ZINC000001232116 568758497 /nfs/dbraw/zinc/75/84/97/568758497.db2.gz IEQPDLAAHDKKBD-LBPRGKRZSA-N 0 0 437.692 3.601 50 5 IHBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1 ZINC000016031991 568867444 /nfs/dbraw/zinc/86/74/44/568867444.db2.gz ALPYWRNRHTUSGX-HNNXBMFYSA-N 0 0 425.869 3.878 50 5 IHBARN CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792306 568927165 /nfs/dbraw/zinc/92/71/65/568927165.db2.gz VAAVBCFEDIQXLB-UHFFFAOYSA-N 0 0 445.475 3.514 50 5 biogenic IHBARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677928 568990384 /nfs/dbraw/zinc/99/03/84/568990384.db2.gz RSOMEDVIXHHPSJ-XXBNENTESA-N 0 0 440.519 3.764 50 5 IHBARN C[C@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013572772 569155644 /nfs/dbraw/zinc/15/56/44/569155644.db2.gz QKSFQNZNHONZEP-VIFPVBQESA-N 0 0 427.471 3.504 50 5 IHBARN C[C@@H]1CC[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@@+]2([O-])C1 ZINC000252441512 569183671 /nfs/dbraw/zinc/18/36/71/569183671.db2.gz ZSDBUJBJWGVNKA-CRUBELCKSA-N 0 0 446.652 3.790 50 5 IHBARN C[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@H]3c3nnc4ccccn43)cc2[N+](=O)[O-])C1 ZINC000252444465 569183896 /nfs/dbraw/zinc/18/38/96/569183896.db2.gz HAZQOZPPBDFGEG-APWZRJJASA-N 0 0 434.500 3.851 50 5 IHBARN CCn1c(SCc2ccc(C(=O)NCCOC)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398706 569194072 /nfs/dbraw/zinc/19/40/72/569194072.db2.gz KAQWJDUNJIFWID-UHFFFAOYSA-N 0 0 441.513 3.542 50 5 IHBARN Cc1cn2c(CN3CCN(C(=O)C(C)C)CC3)c(-c3cccc([N+](=O)[O-])c3)nc2s1 ZINC000037400146 569194858 /nfs/dbraw/zinc/19/48/58/569194858.db2.gz OPOVLXRYFHQRFG-UHFFFAOYSA-N 0 0 427.530 3.580 50 5 IHBARN COCCNC(=O)c1cc2scc(Br)c2n1Cc1cccc([N+](=O)[O-])c1 ZINC000037543729 569199501 /nfs/dbraw/zinc/19/95/01/569199501.db2.gz YEIDMKCOFNRQFO-UHFFFAOYSA-N 0 0 438.303 3.798 50 5 IHBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1C[C@@H]1CCCO1 ZINC000002246767 569214512 /nfs/dbraw/zinc/21/45/12/569214512.db2.gz UDNFESXRVFAZNT-SFHVURJKSA-N 0 0 425.492 3.830 50 5 IHBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCCOC)c3=O)cc1 ZINC000002308634 569272105 /nfs/dbraw/zinc/27/21/05/569272105.db2.gz JVGYMDXQFSOBQH-UHFFFAOYSA-N 0 0 429.480 3.719 50 5 IHBARN CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000009030723 569292980 /nfs/dbraw/zinc/29/29/80/569292980.db2.gz VMQGRQYKLYJMHE-UHFFFAOYSA-N 0 0 430.438 3.902 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000027745695 569295336 /nfs/dbraw/zinc/29/53/36/569295336.db2.gz MLRZWLHNIGBDEB-INIZCTEOSA-N 0 0 443.308 3.731 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000027743432 569295337 /nfs/dbraw/zinc/29/53/37/569295337.db2.gz ARFBUAWOYAPQSG-INIZCTEOSA-N 0 0 443.308 3.731 50 5 IHBARN COc1cc(C(=O)Nc2nnc(CCCOc3ccccc3)s2)c([N+](=O)[O-])cc1OC ZINC000009426472 569296089 /nfs/dbraw/zinc/29/60/89/569296089.db2.gz BLKNVYYQFNIPSK-UHFFFAOYSA-N 0 0 444.469 3.727 50 5 IHBARN CCOc1ccc2nc(N3C[C@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)sc2c1 ZINC000009591738 569297341 /nfs/dbraw/zinc/29/73/41/569297341.db2.gz VOGRPUXBZBTKRQ-CQSZACIVSA-N 0 0 441.465 3.700 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccccc1Cl ZINC000009892080 569298423 /nfs/dbraw/zinc/29/84/23/569298423.db2.gz JIAGYABXKFVHCL-UHFFFAOYSA-N 0 0 439.324 3.739 50 5 IHBARN CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)N[C@H]1CCO[C@@H](C2CC2)C1 ZINC000225506687 569304933 /nfs/dbraw/zinc/30/49/33/569304933.db2.gz YCMQTOCKQGZWOR-XJKSGUPXSA-N 0 0 426.311 3.622 50 5 IHBARN CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)N[C@@H]1CCO[C@H](C2CC2)C1 ZINC000225506597 569304982 /nfs/dbraw/zinc/30/49/82/569304982.db2.gz YCMQTOCKQGZWOR-CJNGLKHVSA-N 0 0 426.311 3.622 50 5 IHBARN COC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000013300922 569312788 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IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O ZINC000002881032 569423910 /nfs/dbraw/zinc/42/39/10/569423910.db2.gz NZYZOGONONLNJM-UHFFFAOYSA-N 0 0 436.251 3.998 50 5 IHBARN Cc1cc2c(nc3s/c(=C\c4ccc(Br)c([N+](=O)[O-])c4)c(=O)n23)c(C)c1 ZINC000002915789 569424840 /nfs/dbraw/zinc/42/48/40/569424840.db2.gz LVKTVYCXIGITFT-NVNXTCNLSA-N 0 0 430.283 3.744 50 5 IHBARN O=c1c2cc(Br)cc(Br)c2ncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000003132096 569440668 /nfs/dbraw/zinc/44/06/68/569440668.db2.gz LHDSZENMIOJBIJ-UHFFFAOYSA-N 0 0 439.063 3.878 50 5 IHBARN O=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945591 569427990 /nfs/dbraw/zinc/42/79/90/569427990.db2.gz UJILUNVBZGOILQ-OAQYLSRUSA-N 0 0 438.459 3.620 50 5 IHBARN Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002980454 569433685 /nfs/dbraw/zinc/43/36/85/569433685.db2.gz DTFKSASOLJARGT-JOCHJYFZSA-N 0 0 446.459 3.670 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1 ZINC000002981758 569433724 /nfs/dbraw/zinc/43/37/24/569433724.db2.gz NXCZHXKBZZFSAQ-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003097848 569440132 /nfs/dbraw/zinc/44/01/32/569440132.db2.gz JKAFKNHHEMSVTR-UHFFFAOYSA-N 0 0 431.404 3.504 50 5 IHBARN O=c1c2sc(-c3ccc(F)cc3)cc2ncn1C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000058193715 569450126 /nfs/dbraw/zinc/45/01/26/569450126.db2.gz STZGPYXMNJDEIG-INIZCTEOSA-N 0 0 441.440 3.612 50 5 IHBARN Cc1nn(CC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)c(C)c1[N+](=O)[O-] ZINC000003414339 569450235 /nfs/dbraw/zinc/45/02/35/569450235.db2.gz GFARCDHEOWUDIM-JOCHJYFZSA-N 0 0 441.415 3.898 50 5 IHBARN O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000058246274 569451555 /nfs/dbraw/zinc/45/15/55/569451555.db2.gz NFJDVUOUCNDOGZ-HXUWFJFHSA-N 0 0 437.456 3.960 50 5 IHBARN C[C@@H](C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)N1C(=O)c2ccccc2C1=O ZINC000003479577 569452272 /nfs/dbraw/zinc/45/22/72/569452272.db2.gz DPPOWRPLVZZMMI-AWEZNQCLSA-N 0 0 427.412 3.674 50 5 IHBARN CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003878113 569456807 /nfs/dbraw/zinc/45/68/07/569456807.db2.gz JDWHYUXNXLFGCZ-JTQLQIEISA-N 0 0 427.741 3.740 50 5 IHBARN O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000031907687 569458382 /nfs/dbraw/zinc/45/83/82/569458382.db2.gz MBKWYHBTOCMRHP-UHFFFAOYSA-N 0 0 425.420 3.736 50 5 IHBARN O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004084556 569458640 /nfs/dbraw/zinc/45/86/40/569458640.db2.gz GSNWOABCJULMKC-UHFFFAOYSA-N 0 0 435.230 3.502 50 5 IHBARN C[C@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000008398229 569463191 /nfs/dbraw/zinc/46/31/91/569463191.db2.gz LAZHKSOHKBKOTO-KRWDZBQOSA-N 0 0 439.493 3.668 50 5 IHBARN Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 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CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000009512371 569542899 /nfs/dbraw/zinc/54/28/99/569542899.db2.gz GXJYUKQFVSHMPE-JOCHJYFZSA-N 0 0 427.432 3.863 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1 ZINC000009626926 569553546 /nfs/dbraw/zinc/55/35/46/569553546.db2.gz VLLKYNYEWOQBNW-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCCOc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000009988828 569576808 /nfs/dbraw/zinc/57/68/08/569576808.db2.gz IOZPCOJLBHNKSB-UHFFFAOYSA-N 0 0 428.894 3.737 50 5 IHBARN O=C(COc1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010166306 569578272 /nfs/dbraw/zinc/57/82/72/569578272.db2.gz ZIEPYJHYEFIQBR-UHFFFAOYSA-N 0 0 432.889 3.586 50 5 IHBARN O=C(Nc1ccc(Br)cc1F)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000010187815 569578688 /nfs/dbraw/zinc/57/86/88/569578688.db2.gz ZPXYBYAOMMPGED-UHFFFAOYSA-N 0 0 446.232 3.959 50 5 IHBARN C[C@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(-c2ccccc2)cc1 ZINC000010387192 569581799 /nfs/dbraw/zinc/58/17/99/569581799.db2.gz ZQMZHMGLCHGPRI-HNNXBMFYSA-N 0 0 429.432 3.735 50 5 IHBARN O=C1OCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)CC(=O)N2c1cccc(Br)c1 ZINC000001429584 132245373 /nfs/dbraw/zinc/24/53/73/132245373.db2.gz KHUAJUOXAPZHSJ-OAHLLOKOSA-N 0 0 429.226 3.689 50 5 IHBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccccc1N1CCOCC1 ZINC000002220890 132249232 /nfs/dbraw/zinc/24/92/32/132249232.db2.gz HPSFKBXHWWWCSD-SOFGYWHQSA-N 0 0 446.916 3.611 50 5 IHBARN Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000003662627 132267287 /nfs/dbraw/zinc/26/72/87/132267287.db2.gz IOYDTUREJUJYDX-OAQYLSRUSA-N 0 0 444.447 3.900 50 5 IHBARN O=[N+]([O-])c1ccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000004489367 132272153 /nfs/dbraw/zinc/27/21/53/132272153.db2.gz XPFHCTKZCHACRF-UHFFFAOYSA-N 0 0 430.814 3.863 50 5 IHBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000008691682 132290803 /nfs/dbraw/zinc/29/08/03/132290803.db2.gz JCYSKWDKOFDAPL-UHFFFAOYSA-N 0 0 431.496 3.873 50 5 IHBARN CCc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(Br)c1 ZINC000009288310 132312648 /nfs/dbraw/zinc/31/26/48/132312648.db2.gz QOVQPPHDRSFQTD-UHFFFAOYSA-N 0 0 448.317 3.647 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1N1CCOCC1 ZINC000009907816 132331344 /nfs/dbraw/zinc/33/13/44/132331344.db2.gz KQBGCPCPSJALOZ-UHFFFAOYSA-N 0 0 447.875 3.904 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)cc1 ZINC000013527616 132349278 /nfs/dbraw/zinc/34/92/78/132349278.db2.gz VQNPDXVEFHSWCR-UHFFFAOYSA-N 0 0 439.493 3.967 50 5 IHBARN CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc21 ZINC000012561995 519632820 /nfs/dbraw/zinc/63/28/20/519632820.db2.gz WBTFPWBKTGZGFS-LLVKDONJSA-N 0 0 436.390 3.962 50 5 IHBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000021090558 519638228 /nfs/dbraw/zinc/63/82/28/519638228.db2.gz FSKVDRAKZWKHOZ-HXUWFJFHSA-N 0 0 425.832 3.981 50 5 IHBARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N(c3cccc([N+](=O)[O-])c3)C(=O)N2C)ccc1O ZINC000012899802 520774799 /nfs/dbraw/zinc/77/47/99/520774799.db2.gz CMHLCSQGCSDERQ-HXUWFJFHSA-N 0 0 441.440 3.759 50 5 IHBARN CCOC(=O)[C@@H]([C@@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020678132 521088484 /nfs/dbraw/zinc/08/84/84/521088484.db2.gz AOMDXIHAZPHUAW-OXJNMPFZSA-N 0 0 434.514 3.764 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1cc([N+](=O)[O-])cn1)C[C@H](C(C)(C)C)CC2 ZINC000012285173 521416591 /nfs/dbraw/zinc/41/65/91/521416591.db2.gz NMHWVCOXDIELRE-GFCCVEGCSA-N 0 0 434.518 3.819 50 5 IHBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1cc([N+](=O)[O-])cn1)C[C@@H](C(C)(C)C)CC2 ZINC000012285172 521416934 /nfs/dbraw/zinc/41/69/34/521416934.db2.gz NMHWVCOXDIELRE-LBPRGKRZSA-N 0 0 434.518 3.819 50 5 IHBARN COc1cc(CNC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])ccc1OC(F)F ZINC000011915427 522432298 /nfs/dbraw/zinc/43/22/98/522432298.db2.gz GYXKDFCPIIZCGA-UHFFFAOYSA-N 0 0 448.325 3.745 50 5 IHBARN CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)CC(C)(C)C ZINC000035945934 522450880 /nfs/dbraw/zinc/45/08/80/522450880.db2.gz WZOSYJFWYCWENF-SFHVURJKSA-N 0 0 426.473 3.760 50 5 IHBARN COc1ccc(-c2ccc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nn2)cc1OC ZINC000012140452 523137172 /nfs/dbraw/zinc/13/71/72/523137172.db2.gz OIWZPHZYDTZSNB-UHFFFAOYSA-N 0 0 426.454 3.800 50 5 IHBARN CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000012564710 523229826 /nfs/dbraw/zinc/22/98/26/523229826.db2.gz CJNMXNYIUYHTBS-UHFFFAOYSA-N 0 0 437.327 3.926 50 5 IHBARN CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766931 523925782 /nfs/dbraw/zinc/92/57/82/523925782.db2.gz ZZQKEVUESNLCQV-LAUBAEHRSA-N 0 0 443.500 3.636 50 5 IHBARN Cc1cccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1[N+](=O)[O-] ZINC000023076359 524167226 /nfs/dbraw/zinc/16/72/26/524167226.db2.gz RIWDFYFKTFTTON-UHFFFAOYSA-N 0 0 428.448 3.982 50 5 IHBARN COc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)nc21 ZINC000012345041 524189515 /nfs/dbraw/zinc/18/95/15/524189515.db2.gz PTVSBVDRKNOIBH-UHFFFAOYSA-N 0 0 432.889 3.829 50 5 IHBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)Cc1ccccc1N1CCOCC1 ZINC000012554629 524247789 /nfs/dbraw/zinc/24/77/89/524247789.db2.gz CQMYWGHKGRZRGG-HNNXBMFYSA-N 0 0 432.908 3.544 50 5 IHBARN Cc1cccc2sc(NC(=O)c3cccn(OCc4cccc([N+](=O)[O-])c4)c3=O)nc21 ZINC000017135827 524998796 /nfs/dbraw/zinc/99/87/96/524998796.db2.gz JZFZIPILFWEUHG-UHFFFAOYSA-N 0 0 436.449 3.556 50 5 IHBARN C[C@]1(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1(Cl)Cl ZINC000022190535 525220564 /nfs/dbraw/zinc/22/05/64/525220564.db2.gz QOYWACUMCHPUEV-MRXNPFEDSA-N 0 0 429.281 3.950 50 5 IHBARN C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000012137628 525933443 /nfs/dbraw/zinc/93/34/43/525933443.db2.gz QHCQIBWNUKAYED-OAHLLOKOSA-N 0 0 447.513 3.612 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012876274 526078103 /nfs/dbraw/zinc/07/81/03/526078103.db2.gz PQUYDEJBGSTEGH-UHFFFAOYSA-N 0 0 431.514 3.649 50 5 IHBARN Cc1cc(=O)c(C(=O)NCC2(c3ccccc3)CCCC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000022839146 526128255 /nfs/dbraw/zinc/12/82/55/526128255.db2.gz LKFCARXHBNLTHP-UHFFFAOYSA-N 0 0 432.480 3.691 50 5 IHBARN O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000012681342 526431087 /nfs/dbraw/zinc/43/10/87/526431087.db2.gz LGWJJLZJGZYJFG-UHFFFAOYSA-N 0 0 437.433 3.999 50 5 IHBARN O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000012749777 526726580 /nfs/dbraw/zinc/72/65/80/526726580.db2.gz WRHLZKVGASXFGP-UHFFFAOYSA-N 0 0 430.844 3.755 50 5 IHBARN O=C1[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@@H]2C(=O)N1Cc1ccccc1 ZINC000012139898 527112244 /nfs/dbraw/zinc/11/22/44/527112244.db2.gz ILTXKNHWZXTCFB-FSSWDIPSSA-N 0 0 429.432 3.642 50 5 IHBARN O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012883662 527193423 /nfs/dbraw/zinc/19/34/23/527193423.db2.gz DJUXKJIFFGNFHX-KRWDZBQOSA-N 0 0 441.868 3.569 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000016837933 527202737 /nfs/dbraw/zinc/20/27/37/527202737.db2.gz IIMYMKMDZXBOHZ-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)Oc1cccc(Oc3ccccn3)c1)OCCCO2 ZINC000012597127 527340995 /nfs/dbraw/zinc/34/09/95/527340995.db2.gz KLPBXGXGPWVUSW-UHFFFAOYSA-N 0 0 444.421 3.711 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1 ZINC000035624742 527376149 /nfs/dbraw/zinc/37/61/49/527376149.db2.gz LYXLGZWFEUYIHG-UHFFFAOYSA-N 0 0 429.542 3.628 50 5 IHBARN O=[N+]([O-])c1cccc([C@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccccc2)c1 ZINC000020506828 527393855 /nfs/dbraw/zinc/39/38/55/527393855.db2.gz BBJPPDOLVXDEKW-GOTSBHOMSA-N 0 0 435.505 3.897 50 5 IHBARN O=[N+]([O-])c1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 ZINC000012767657 527402592 /nfs/dbraw/zinc/40/25/92/527402592.db2.gz DLLUYAPUUKIZDU-UHFFFAOYSA-N 0 0 433.390 3.986 50 5 IHBARN Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000012895009 527539656 /nfs/dbraw/zinc/53/96/56/527539656.db2.gz FNEXQJWPLFZGHI-UHFFFAOYSA-N 0 0 428.514 3.835 50 5 IHBARN CCOc1ccc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000009680388 535700817 /nfs/dbraw/zinc/70/08/17/535700817.db2.gz FRXCINNZZQEFGW-UHFFFAOYSA-N 0 0 434.836 3.518 50 5 IHBARN COC(=O)c1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907764 536514728 /nfs/dbraw/zinc/51/47/28/536514728.db2.gz RPVZDRPECHKKGC-XVNBXDOJSA-N 0 0 445.859 3.523 50 5 IHBARN O=c1c2c3nc4ccccc4nc3n(CCc3ccccc3)c2ncn1C[C@H]1CCCO1 ZINC000008834550 556225686 /nfs/dbraw/zinc/22/56/86/556225686.db2.gz PJEAIUUJQWTGQJ-GOSISDBHSA-N 0 0 425.492 3.716 50 5 IHBARN O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1CCc1ccccc1 ZINC000004327016 556337136 /nfs/dbraw/zinc/33/71/36/556337136.db2.gz PYCZKPDOFIOPID-GOSISDBHSA-N 0 0 425.492 3.716 50 5 IHBARN COC(=O)C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C)cc1 ZINC000032821080 556412643 /nfs/dbraw/zinc/41/26/43/556412643.db2.gz QVBWJENQTJNFLS-IBGZPJMESA-N 0 0 425.485 3.540 50 5 IHBARN Cc1ccc([C@@H](CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000032829192 556415943 /nfs/dbraw/zinc/41/59/43/556415943.db2.gz TUEYJEQVFAGECH-OAHLLOKOSA-N 0 0 444.366 3.909 50 5 IHBARN COc1cc(CNC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000015137096 556505719 /nfs/dbraw/zinc/50/57/19/556505719.db2.gz WHJUYCRZFLFNDE-HNNXBMFYSA-N 0 0 443.500 3.787 50 5 IHBARN Cn1ccnc1[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1 ZINC000032888490 556511523 /nfs/dbraw/zinc/51/15/23/556511523.db2.gz AUDATHDAQHDUAY-XMMPIXPASA-N 0 0 440.478 3.933 50 5 IHBARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000032966745 556587448 /nfs/dbraw/zinc/58/74/48/556587448.db2.gz UYELPYLMPOHPCS-GOSISDBHSA-N 0 0 425.485 3.887 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O ZINC000016347403 556601853 /nfs/dbraw/zinc/60/18/53/556601853.db2.gz XTFNWLRHBSAEAY-UHFFFAOYSA-N 0 0 432.285 3.615 50 5 IHBARN COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000011915432 556674395 /nfs/dbraw/zinc/67/43/95/556674395.db2.gz VQWXGQCBFAWIPE-UHFFFAOYSA-N 0 0 449.410 3.696 50 5 IHBARN Cc1nn(Cc2ccc(C(=O)Nc3ccc4oc(C(N)=O)cc4c3)cc2)c(C)c1[N+](=O)[O-] ZINC000032935162 556678010 /nfs/dbraw/zinc/67/80/10/556678010.db2.gz DMHZIGAIWCRCDK-UHFFFAOYSA-N 0 0 433.424 3.554 50 5 IHBARN O=c1/c(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)sc2nc3ccccc3n12 ZINC000013546292 556695949 /nfs/dbraw/zinc/69/59/49/556695949.db2.gz XJXGQMWBZPFZAM-BKUYFWCQSA-N 0 0 429.457 3.944 50 5 IHBARN Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1 ZINC000013839484 556745205 /nfs/dbraw/zinc/74/52/05/556745205.db2.gz SYOVJIIAADCDQB-UHFFFAOYSA-N 0 0 429.483 3.738 50 5 IHBARN Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000022998196 556838910 /nfs/dbraw/zinc/83/89/10/556838910.db2.gz YBUJVZHOMZJDNB-UHFFFAOYSA-N 0 0 432.527 3.553 50 5 IHBARN CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000033178711 556886806 /nfs/dbraw/zinc/88/68/06/556886806.db2.gz NKQCJYDSTATVHB-UHFFFAOYSA-N 0 0 426.654 3.721 50 5 IHBARN O=C1[C@H](Oc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2Br)N1C[C@H]1CCCO1 ZINC000247350221 556997061 /nfs/dbraw/zinc/99/70/61/556997061.db2.gz VYQQJIMWPYKOMF-ATZDWAIDSA-N 0 0 447.285 3.867 50 5 IHBARN Cc1ccc(CNC(=O)[C@@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000010723363 557021433 /nfs/dbraw/zinc/02/14/33/557021433.db2.gz GECAXLUVOOJLOU-GOSISDBHSA-N 0 0 428.488 3.711 50 5 IHBARN Cc1ccc(CNC(=O)[C@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000010723364 557021469 /nfs/dbraw/zinc/02/14/69/557021469.db2.gz GECAXLUVOOJLOU-SFHVURJKSA-N 0 0 428.488 3.711 50 5 IHBARN COc1ccccc1C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2nc(C)ccc2c1=O ZINC000046053793 557027102 /nfs/dbraw/zinc/02/71/02/557027102.db2.gz XWIHHQFVHRKLFW-UHFFFAOYSA-N 0 0 429.432 3.901 50 5 IHBARN O=c1c2cc(Br)cc(Br)c2oc2nc3n(c(=O)c12)CCCS3 ZINC000000602637 557028057 /nfs/dbraw/zinc/02/80/57/557028057.db2.gz JPLRLAMFKKUFIV-UHFFFAOYSA-N 0 0 444.104 3.524 50 5 IHBARN Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Br)cc1 ZINC000000676601 557132203 /nfs/dbraw/zinc/13/22/03/557132203.db2.gz VVLSDYDLYVGJMW-UHFFFAOYSA-N 0 0 448.302 3.884 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000000674297 557133190 /nfs/dbraw/zinc/13/31/90/557133190.db2.gz OSURTVGCMGKEPK-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN Cc1occc1-c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1C ZINC000024766076 557134989 /nfs/dbraw/zinc/13/49/89/557134989.db2.gz MPSXFFOYEHVKIV-UHFFFAOYSA-N 0 0 448.936 3.861 50 5 IHBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100872668 557193775 /nfs/dbraw/zinc/19/37/75/557193775.db2.gz QFNGRYTVRJMGGV-ZPHPHTNESA-N 0 0 436.287 3.761 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C=C[C@@H](c2ccccc2[N+](=O)[O-])[C@H]1C(=O)OC ZINC000247810741 557219786 /nfs/dbraw/zinc/21/97/86/557219786.db2.gz CKXDGJUGYNDOKK-XAMWDVODSA-N 0 0 440.408 3.519 50 5 IHBARN COc1ccc([C@@H]2CCCCCN2C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000024392601 557229471 /nfs/dbraw/zinc/22/94/71/557229471.db2.gz MNZAKZFCSXELQR-NRFANRHFSA-N 0 0 425.485 3.867 50 5 IHBARN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101114861 557256636 /nfs/dbraw/zinc/25/66/36/557256636.db2.gz NMDCUQHAPVTSMT-VSKRKVRLSA-N 0 0 429.432 3.954 50 5 IHBARN C[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000828595 557271625 /nfs/dbraw/zinc/27/16/25/557271625.db2.gz SCGYVEFHWKCGPE-KSFYIVLOSA-N 0 0 443.459 3.680 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)cc1 ZINC000000831345 557278045 /nfs/dbraw/zinc/27/80/45/557278045.db2.gz XBPGUURRELRASO-HNNXBMFYSA-N 0 0 429.317 3.794 50 5 IHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100123850 557319261 /nfs/dbraw/zinc/31/92/61/557319261.db2.gz NCUNSLYYVYSWPP-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000102744562 557377485 /nfs/dbraw/zinc/37/74/85/557377485.db2.gz BBKFFGRMKCMOQT-CWTRNNRKSA-N 0 0 444.513 3.648 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000102760354 557385220 /nfs/dbraw/zinc/38/52/20/557385220.db2.gz QYGAIPNYDYKXHJ-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N(Cc1cccs1)Cc1cccs1 ZINC000024466525 557413418 /nfs/dbraw/zinc/41/34/18/557413418.db2.gz UCGCDFJGNQDIBX-UHFFFAOYSA-N 0 0 443.506 3.672 50 5 IHBARN Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034672009 557838868 /nfs/dbraw/zinc/83/88/68/557838868.db2.gz XBBVJPSBVCOWRZ-UHFFFAOYSA-N 0 0 445.479 3.513 50 5 IHBARN O=C(c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000008666718 562960498 /nfs/dbraw/zinc/96/04/98/562960498.db2.gz XIBHHWPAYPOTHV-UHFFFAOYSA-N 0 0 446.507 3.547 50 5 IHBARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1 ZINC000008774424 562964041 /nfs/dbraw/zinc/96/40/41/562964041.db2.gz ZYKURNWGLNKKRW-UHFFFAOYSA-N 0 0 428.832 3.846 50 5 IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008830046 562964717 /nfs/dbraw/zinc/96/47/17/562964717.db2.gz CDJWSJVYCFGVKO-HNNXBMFYSA-N 0 0 443.308 3.731 50 5 IHBARN Cc1cc(C)c(NC(=O)CS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 ZINC000001042604 568653891 /nfs/dbraw/zinc/65/38/91/568653891.db2.gz WSNZRWITBGYPER-UHFFFAOYSA-N 0 0 430.404 3.951 50 5 IHBARN CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001068645 568655610 /nfs/dbraw/zinc/65/56/10/568655610.db2.gz QOCYYCPUPLNZTF-IBGZPJMESA-N 0 0 427.482 3.867 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 ZINC000001120065 568659796 /nfs/dbraw/zinc/65/97/96/568659796.db2.gz INYIYMNZDNWWEK-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN CN(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000001124584 568659998 /nfs/dbraw/zinc/65/99/98/568659998.db2.gz DRAWHVBYIPJXJI-UHFFFAOYSA-N 0 0 443.268 3.772 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 ZINC000001125207 568660063 /nfs/dbraw/zinc/66/00/63/568660063.db2.gz XUAAARUGHWFEMU-UHFFFAOYSA-N 0 0 425.462 3.855 50 5 IHBARN COC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 ZINC000001140914 568660834 /nfs/dbraw/zinc/66/08/34/568660834.db2.gz RVBZKZTUMPBRPM-UHFFFAOYSA-N 0 0 442.855 3.961 50 5 IHBARN O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000001129630 568661253 /nfs/dbraw/zinc/66/12/53/568661253.db2.gz DYRKMBYAGFNBTK-LBPRGKRZSA-N 0 0 449.916 3.960 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 ZINC000001135364 568662131 /nfs/dbraw/zinc/66/21/31/568662131.db2.gz DNRJCPIOJPUZKU-UHFFFAOYSA-N 0 0 431.514 3.629 50 5 IHBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000015698607 568807412 /nfs/dbraw/zinc/80/74/12/568807412.db2.gz ZMNXKAXNLFDPGI-UHFFFAOYSA-N 0 0 442.947 3.809 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000137514173 568848443 /nfs/dbraw/zinc/84/84/43/568848443.db2.gz MOSFIMPGJSYNDM-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN C[C@H](C(=O)N[C@@H](Cc1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000012951209 568872271 /nfs/dbraw/zinc/87/22/71/568872271.db2.gz CEMDWHRMETWFOW-UZLBHIALSA-N 0 0 443.459 3.680 50 5 IHBARN Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000016484001 568909453 /nfs/dbraw/zinc/90/94/53/568909453.db2.gz NIXRPVWPLSWPSD-QHCPKHFHSA-N 0 0 431.496 3.800 50 5 IHBARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169677666 568989685 /nfs/dbraw/zinc/98/96/85/568989685.db2.gz VKHFUFCNHQQLQA-IRLDBZIGSA-N 0 0 442.947 3.888 50 5 IHBARN CCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037263783 569144036 /nfs/dbraw/zinc/14/40/36/569144036.db2.gz FZKGBUVEWQAWSP-UHFFFAOYSA-N 0 0 425.401 3.648 50 5 IHBARN COc1ccc(C(=O)NCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000009908655 569150519 /nfs/dbraw/zinc/15/05/19/569150519.db2.gz XHANHHYQIZMAMG-JTQLQIEISA-N 0 0 426.256 3.517 50 5 IHBARN CC(C)(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000016742121 569160694 /nfs/dbraw/zinc/16/06/94/569160694.db2.gz JMSSKTDYPYYUCI-FQEVSTJZSA-N 0 0 430.526 3.722 50 5 IHBARN COP(=O)(OC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccc2c(c1)OCO2 ZINC000016751430 569161066 /nfs/dbraw/zinc/16/10/66/569161066.db2.gz WKFVKCBLLLXJDE-UHFFFAOYSA-N 0 0 447.340 3.702 50 5 IHBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002072176 569162215 /nfs/dbraw/zinc/16/22/15/569162215.db2.gz XOVMEAGDHLUKJE-UHFFFAOYSA-N 0 0 428.430 3.512 50 5 IHBARN CC(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1F ZINC000089890984 569166691 /nfs/dbraw/zinc/16/66/91/569166691.db2.gz MTUVYGCYXGCKBS-UHFFFAOYSA-N 0 0 429.857 3.571 50 5 IHBARN CCCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002147423 569187000 /nfs/dbraw/zinc/18/70/00/569187000.db2.gz OLXMLQFLHYUYDF-NZQKXSOJSA-N 0 0 432.480 3.561 50 5 biogenic IHBARN Cc1cn2c(CN3CCN(C(=O)C4CCC4)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037400447 569194956 /nfs/dbraw/zinc/19/49/56/569194956.db2.gz ZIDOQFIPGIJILS-UHFFFAOYSA-N 0 0 439.541 3.724 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000027373568 569195399 /nfs/dbraw/zinc/19/53/99/569195399.db2.gz AGYXVVSRSPFRSQ-BQJUDKOJSA-N 0 0 445.475 3.725 50 5 IHBARN COc1cccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])cc3Br)CC2)c1 ZINC000241231169 569199335 /nfs/dbraw/zinc/19/93/35/569199335.db2.gz KSTAFQGVFYLWIS-UHFFFAOYSA-N 0 0 434.290 3.718 50 5 IHBARN COCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002240692 569213625 /nfs/dbraw/zinc/21/36/25/569213625.db2.gz FTLWYCFPQWFHEY-UHFFFAOYSA-N 0 0 433.899 3.951 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522158 569250120 /nfs/dbraw/zinc/25/01/20/569250120.db2.gz IFUSMUUNHBTOGJ-BOPFTXTBSA-N 0 0 438.421 3.974 50 5 IHBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c([N+](=O)[O-])c1 ZINC000009057546 569293283 /nfs/dbraw/zinc/29/32/83/569293283.db2.gz PACUOGUXVUVEJF-UHFFFAOYSA-N 0 0 433.877 3.783 50 5 IHBARN COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009209926 569294368 /nfs/dbraw/zinc/29/43/68/569294368.db2.gz WJWDXWPFSSJJII-HUVFLSCGSA-N 0 0 439.512 3.910 50 5 IHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 ZINC000009601177 569297423 /nfs/dbraw/zinc/29/74/23/569297423.db2.gz KIVIYMLEPDZWGI-UHFFFAOYSA-N 0 0 448.302 3.884 50 5 IHBARN COc1ccc(Cc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]2)cc1 ZINC000009698925 569297709 /nfs/dbraw/zinc/29/77/09/569297709.db2.gz YODHAHKUYKUQBG-UHFFFAOYSA-N 0 0 433.877 3.697 50 5 IHBARN Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1I ZINC000009805863 569297980 /nfs/dbraw/zinc/29/79/80/569297980.db2.gz PIIUIBQGNXHPQW-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)N[C@H]1CCO[C@H](C2CC2)C1 ZINC000225506631 569304920 /nfs/dbraw/zinc/30/49/20/569304920.db2.gz YCMQTOCKQGZWOR-BBRMVZONSA-N 0 0 426.311 3.622 50 5 IHBARN O=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000019228860 569316630 /nfs/dbraw/zinc/31/66/30/569316630.db2.gz LZFHHGDICAQCSU-HNNXBMFYSA-N 0 0 447.662 3.719 50 5 IHBARN O=[N+]([O-])c1cc(CSc2nnc([C@@H]3COc4ccccc4O3)o2)c2c(c1)COCO2 ZINC000019297017 569316743 /nfs/dbraw/zinc/31/67/43/569316743.db2.gz SGJUZXMFJIRATG-INIZCTEOSA-N 0 0 429.410 3.649 50 5 IHBARN CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000019603946 569322943 /nfs/dbraw/zinc/32/29/43/569322943.db2.gz BTLSZTFPWLRYKX-UHFFFAOYSA-N 0 0 427.844 3.897 50 5 IHBARN Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2I)c([N+](=O)[O-])c1 ZINC000002745742 569419927 /nfs/dbraw/zinc/41/99/27/569419927.db2.gz QNRZINNQVWVVCS-NSHDSACASA-N 0 0 426.210 3.914 50 5 IHBARN O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1Cn1cc([N+](=O)[O-])cn1 ZINC000002795338 569421704 /nfs/dbraw/zinc/42/17/04/569421704.db2.gz PCKMJIIXSLHKAW-UHFFFAOYSA-N 0 0 433.468 3.718 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 ZINC000002843890 569423270 /nfs/dbraw/zinc/42/32/70/569423270.db2.gz QJCBMGARXBCPNZ-MDZDMXLPSA-N 0 0 436.449 3.967 50 5 IHBARN O=c1c(C(F)(F)F)cc(-c2ccccc2)nn1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000029215551 569428779 /nfs/dbraw/zinc/42/87/79/569428779.db2.gz VORHXDGTZMUIAS-UHFFFAOYSA-N 0 0 433.342 3.752 50 5 IHBARN CCOC(=O)CCCN(Cc1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003028488 569436501 /nfs/dbraw/zinc/43/65/01/569436501.db2.gz IQMVEUXKIFRVEW-UHFFFAOYSA-N 0 0 440.905 3.782 50 5 IHBARN C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524833 569439095 /nfs/dbraw/zinc/43/90/95/569439095.db2.gz VEMKRQBFTYJPMS-HNNXBMFYSA-N 0 0 439.903 3.946 50 5 IHBARN O=C(Nc1cccc(COCc2ccco2)c1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000058081509 569446815 /nfs/dbraw/zinc/44/68/15/569446815.db2.gz OTJJUACIRDEKBQ-UHFFFAOYSA-N 0 0 437.456 3.654 50 5 IHBARN Cc1cn(C[C@@H](O)COc2ccc(Cl)cc2Cl)c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000058202010 569450383 /nfs/dbraw/zinc/45/03/83/569450383.db2.gz FFYHPQBILYFJEC-MRXNPFEDSA-N 0 0 438.267 3.602 50 5 IHBARN CN(Cc1ccco1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000003435323 569450987 /nfs/dbraw/zinc/45/09/87/569450987.db2.gz GJRSFBLTIFIHBO-UHFFFAOYSA-N 0 0 436.453 3.587 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(N2C(=O)c3ccccc3C2=O)s1 ZINC000003671654 569456051 /nfs/dbraw/zinc/45/60/51/569456051.db2.gz SWMRTZAPWYACDA-UHFFFAOYSA-N 0 0 428.451 3.548 50 5 IHBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1 ZINC000031465790 569456469 /nfs/dbraw/zinc/45/64/69/569456469.db2.gz SESVHKHJNSTGBH-UHFFFAOYSA-N 0 0 427.457 3.571 50 5 IHBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1c1nnc2ccccn21 ZINC000031499599 569456600 /nfs/dbraw/zinc/45/66/00/569456600.db2.gz ZGVBKINFYNQFSL-LJQANCHMSA-N 0 0 434.500 3.995 50 5 IHBARN COc1cc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(Br)c(OC)c1OC ZINC000004290132 569461843 /nfs/dbraw/zinc/46/18/43/569461843.db2.gz CNEIYASXWDBSGK-UHFFFAOYSA-N 0 0 425.235 3.944 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000008442923 569464479 /nfs/dbraw/zinc/46/44/79/569464479.db2.gz MSBQSZBGFYJGNH-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN CCCCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC000008920459 569486544 /nfs/dbraw/zinc/48/65/44/569486544.db2.gz QOPDTVSZLGSRII-FQEVSTJZSA-N 0 0 447.285 3.965 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-] ZINC000008938843 569488243 /nfs/dbraw/zinc/48/82/43/569488243.db2.gz ROCHOBBHBYCUMD-UHFFFAOYSA-N 0 0 447.513 3.729 50 5 IHBARN O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1csc([N+](=O)[O-])c1 ZINC000040140654 569491629 /nfs/dbraw/zinc/49/16/29/569491629.db2.gz HJXAGWCHHOOEKL-UHFFFAOYSA-N 0 0 425.422 3.567 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc3c(c2)CCC(=O)N3)c([N+](=O)[O-])c1 ZINC000040153752 569493621 /nfs/dbraw/zinc/49/36/21/569493621.db2.gz WQXBRVVHCFCULC-CQSZACIVSA-N 0 0 446.529 3.683 50 5 IHBARN CCNc1cc(Nc2ccc(I)cc2)c([N+](=O)[O-])c2nonc21 ZINC000009015775 569496777 /nfs/dbraw/zinc/49/67/77/569496777.db2.gz FXPSWMAEDPYZGD-UHFFFAOYSA-N 0 0 425.186 3.911 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000245240455 569500216 /nfs/dbraw/zinc/50/02/16/569500216.db2.gz TVNKGLFFGUBVSO-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009283816 569518990 /nfs/dbraw/zinc/51/89/90/569518990.db2.gz ZJROHRKUDAJKTL-UHFFFAOYSA-N 0 0 442.321 3.898 50 5 IHBARN COc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cccc([N+](=O)[O-])c2)OCCO3)cc1 ZINC000009289077 569519501 /nfs/dbraw/zinc/51/95/01/569519501.db2.gz SQWGVEYVAUEDRS-UHFFFAOYSA-N 0 0 434.404 3.858 50 5 IHBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4ccccc4)n23)C1 ZINC000009347735 569524295 /nfs/dbraw/zinc/52/42/95/569524295.db2.gz XRGALRUTLHXNFJ-GFCCVEGCSA-N 0 0 449.565 3.842 50 5 IHBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc[nH]1 ZINC000009465167 569537893 /nfs/dbraw/zinc/53/78/93/569537893.db2.gz FHZUPUXZXFUKQE-UHFFFAOYSA-N 0 0 427.800 3.868 50 5 IHBARN C[C@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)Nc2ccccc2)n13 ZINC000009500401 569541528 /nfs/dbraw/zinc/54/15/28/569541528.db2.gz KEQZGAMJOMOOFY-LBPRGKRZSA-N 0 0 449.565 3.842 50 5 IHBARN C[C@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009584677 569549463 /nfs/dbraw/zinc/54/94/63/569549463.db2.gz AIABTZTXXAMCGQ-ZDUSSCGKSA-N 0 0 438.392 3.810 50 5 IHBARN C[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009584678 569549466 /nfs/dbraw/zinc/54/94/66/569549466.db2.gz AIABTZTXXAMCGQ-CYBMUJFWSA-N 0 0 438.392 3.810 50 5 IHBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009708329 569561900 /nfs/dbraw/zinc/56/19/00/569561900.db2.gz MDRIVGHCOZASAB-IBGZPJMESA-N 0 0 436.493 3.515 50 5 IHBARN O=C(COCC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OCCc2ccccc2)cc1 ZINC000009805750 569568745 /nfs/dbraw/zinc/56/87/45/569568745.db2.gz WPRMUCMNASDEIQ-UHFFFAOYSA-N 0 0 449.463 3.810 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC1CCCCCC1 ZINC000009891933 569572962 /nfs/dbraw/zinc/57/29/62/569572962.db2.gz KGBKFYDAYLEHSJ-UHFFFAOYSA-N 0 0 431.514 3.629 50 5 IHBARN CCOC(=O)N1CCC(NC(=O)Cn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1 ZINC000010013034 569576989 /nfs/dbraw/zinc/57/69/89/569576989.db2.gz MQMNMHSOJMBMEP-UHFFFAOYSA-N 0 0 441.915 3.545 50 5 IHBARN CC(C)(C)c1ccc([C@@H]2c3c(-c4ccc([N+](=O)[O-])cc4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296291 569580593 /nfs/dbraw/zinc/58/05/93/569580593.db2.gz ROAXGAKSZGCDNG-LJQANCHMSA-N 0 0 444.455 3.736 50 5 IHBARN O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009469665 132232149 /nfs/dbraw/zinc/23/21/49/132232149.db2.gz MFMGMITXNSJKFJ-UHFFFAOYSA-N 0 0 448.859 3.603 50 5 IHBARN O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009716508 132241165 /nfs/dbraw/zinc/24/11/65/132241165.db2.gz ITDWEJWMANLALR-UHFFFAOYSA-N 0 0 435.436 3.518 50 5 IHBARN Nc1c(C(=O)c2cccc([N+](=O)[O-])c2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000002220525 132249195 /nfs/dbraw/zinc/24/91/95/132249195.db2.gz UQXYRFICJRRSSK-UHFFFAOYSA-N 0 0 438.509 3.733 50 5 IHBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000008682336 132290235 /nfs/dbraw/zinc/29/02/35/132290235.db2.gz FOFMDBKRLSQLEN-UHFFFAOYSA-N 0 0 431.496 3.873 50 5 IHBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000008816622 132294855 /nfs/dbraw/zinc/29/48/55/132294855.db2.gz GAZRAWZNGJZURV-UHFFFAOYSA-N 0 0 435.459 3.703 50 5 IHBARN O=C(c1cc(F)c(F)cc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000008896062 132297127 /nfs/dbraw/zinc/29/71/27/132297127.db2.gz DOPARRQGYGWTNX-UHFFFAOYSA-N 0 0 444.207 3.737 50 5 IHBARN O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009111597 132303163 /nfs/dbraw/zinc/30/31/63/132303163.db2.gz DTNZONMKJPDEDC-UHFFFAOYSA-N 0 0 430.364 3.546 50 5 IHBARN NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)sc2c1CCCC2 ZINC000009509866 132319836 /nfs/dbraw/zinc/31/98/36/132319836.db2.gz YOFWHXGBOOSGND-UHFFFAOYSA-N 0 0 428.514 3.877 50 5 IHBARN C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009511982 132319933 /nfs/dbraw/zinc/31/99/33/132319933.db2.gz KPPIQSMZVWWMDF-AWEZNQCLSA-N 0 0 442.428 3.677 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C[C@@H]2C)cc1 ZINC000009720483 132327450 /nfs/dbraw/zinc/32/74/50/132327450.db2.gz YENXLBHLDOFNFN-AWEZNQCLSA-N 0 0 443.447 3.821 50 5 IHBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000009861303 132330341 /nfs/dbraw/zinc/33/03/41/132330341.db2.gz RHOQOEXBLKRWSQ-UHFFFAOYSA-N 0 0 429.495 3.951 50 5 IHBARN Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)cc1Br ZINC000010537289 132336026 /nfs/dbraw/zinc/33/60/26/132336026.db2.gz SRXCQEXXKPNWBZ-UHFFFAOYSA-N 0 0 448.317 3.702 50 5 IHBARN O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000011565811 132338023 /nfs/dbraw/zinc/33/80/23/132338023.db2.gz SZSJJQWRPTZCGU-UHFFFAOYSA-N 0 0 448.262 3.970 50 5 IHBARN CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012653970 519663592 /nfs/dbraw/zinc/66/35/92/519663592.db2.gz ITVUZZCTNQXFNV-UHFFFAOYSA-N 0 0 436.877 3.898 50 5 IHBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012528559 520352281 /nfs/dbraw/zinc/35/22/81/520352281.db2.gz NOELKTDVAWOCQA-UHFFFAOYSA-N 0 0 432.427 3.574 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Br)cc2)NC(=O)N1 ZINC000012619124 520809591 /nfs/dbraw/zinc/80/95/91/520809591.db2.gz WRIGELPTMLWGPX-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccco3)nc2N1 ZINC000009637090 520812658 /nfs/dbraw/zinc/81/26/58/520812658.db2.gz VUCRTFVNTUBGAY-IBGZPJMESA-N 0 0 443.423 3.769 50 5 IHBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000022357298 521609315 /nfs/dbraw/zinc/60/93/15/521609315.db2.gz ZRDRCGJAPPJPGK-UHFFFAOYSA-N 0 0 444.421 3.889 50 5 IHBARN CC[C@@H](C)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035766930 522067459 /nfs/dbraw/zinc/06/74/59/522067459.db2.gz ZZQKEVUESNLCQV-DYESRHJHSA-N 0 0 443.500 3.636 50 5 IHBARN CNc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1[N+](=O)[O-] ZINC000012607440 522585083 /nfs/dbraw/zinc/58/50/83/522585083.db2.gz SURNMVDJNOWVPQ-UHFFFAOYSA-N 0 0 437.525 3.718 50 5 IHBARN CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1 ZINC000020602140 523368938 /nfs/dbraw/zinc/36/89/38/523368938.db2.gz XJOXUTIVXQCRKA-UHFFFAOYSA-N 0 0 432.477 3.650 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1OC ZINC000012371191 523651250 /nfs/dbraw/zinc/65/12/50/523651250.db2.gz KPPNUWPJHBJEDS-UHFFFAOYSA-N 0 0 439.390 3.593 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1[N+](=O)[O-] ZINC000015821244 523680649 /nfs/dbraw/zinc/68/06/49/523680649.db2.gz TVBZJFALRLHNNB-UHFFFAOYSA-N 0 0 449.448 3.933 50 5 IHBARN COc1cccc([C@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N(C)C)c1 ZINC000012527286 524158880 /nfs/dbraw/zinc/15/88/80/524158880.db2.gz VALWEIXRADYQRC-DEOSSOPVSA-N 0 0 429.520 3.582 50 5 IHBARN Cc1cc(C)c2c(n1)sc(C(=O)N1CCOCC1)c2NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012555503 524350217 /nfs/dbraw/zinc/35/02/17/524350217.db2.gz KWQPOLGDIBWYFP-UHFFFAOYSA-N 0 0 440.481 3.546 50 5 IHBARN C[C@@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccccc2)c1=N)c1ccccc1 ZINC000016213731 525316493 /nfs/dbraw/zinc/31/64/93/525316493.db2.gz JQHLCUIHVLWGLE-GOSISDBHSA-N 0 0 449.514 3.668 50 5 IHBARN Cc1ccc(Oc2cc(NC(=O)CCCn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)cc1 ZINC000012845979 525472248 /nfs/dbraw/zinc/47/22/48/525472248.db2.gz SVSJSDRVXGVXRL-UHFFFAOYSA-N 0 0 426.389 3.614 50 5 IHBARN C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009390528 525894852 /nfs/dbraw/zinc/89/48/52/525894852.db2.gz DJEKQYAGOHAGJC-SNVBAGLBSA-N 0 0 440.330 3.569 50 5 IHBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)Cc1ccccc1N1CCOCC1 ZINC000012554627 526130967 /nfs/dbraw/zinc/13/09/67/526130967.db2.gz CQMYWGHKGRZRGG-OAHLLOKOSA-N 0 0 432.908 3.544 50 5 IHBARN CSc1ncc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1-c1ccc(F)cc1 ZINC000022623520 526219815 /nfs/dbraw/zinc/21/98/15/526219815.db2.gz YWKRHTXBMZZMKF-UHFFFAOYSA-N 0 0 441.488 3.604 50 5 IHBARN O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000012798982 526596261 /nfs/dbraw/zinc/59/62/61/526596261.db2.gz JYIHRRDMVGYWAM-UHFFFAOYSA-N 0 0 431.514 3.731 50 5 IHBARN O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000001167712 526600600 /nfs/dbraw/zinc/60/06/00/526600600.db2.gz YVCPYIDLYRXWFO-OAHLLOKOSA-N 0 0 429.498 3.696 50 5 IHBARN O=C(COc1cccc(Oc2ccccn2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012545329 526978985 /nfs/dbraw/zinc/97/89/85/526978985.db2.gz JEWOQFOJLLWUOR-UHFFFAOYSA-N 0 0 434.452 3.510 50 5 IHBARN O=C(COc1ccccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020601946 526996841 /nfs/dbraw/zinc/99/68/41/526996841.db2.gz KSHUWIFCGDHWOF-UHFFFAOYSA-N 0 0 431.492 3.907 50 5 IHBARN O=C(Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001116800 527102309 /nfs/dbraw/zinc/10/23/09/527102309.db2.gz OJUACMBUOSMYDD-UHFFFAOYSA-N 0 0 431.448 3.915 50 5 IHBARN Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012580119 527455416 /nfs/dbraw/zinc/45/54/16/527455416.db2.gz LNLOXMZYVSAXSF-IBGZPJMESA-N 0 0 443.529 3.607 50 5 IHBARN O=C(Nc1nc2ccccc2nc1N1CCCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014728804 527515297 /nfs/dbraw/zinc/51/52/97/527515297.db2.gz BQWFTYAQIZNGLU-UHFFFAOYSA-N 0 0 446.511 3.993 50 5 IHBARN Cn1c2c(c(-c3ccccc3)n3c2c(-c2cccnc2)nc2ccccc23)c(=O)n(C)c1=O ZINC000001444410 555698384 /nfs/dbraw/zinc/69/83/84/555698384.db2.gz QPBIBLHUOUZKHN-UHFFFAOYSA-N 0 0 433.471 3.767 50 5 IHBARN COCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1cccc(Br)c1 ZINC000002206843 555757686 /nfs/dbraw/zinc/75/76/86/555757686.db2.gz IEAFRLLSVQOSFE-UHFFFAOYSA-N 0 0 427.254 3.579 50 5 IHBARN O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000032854642 556432654 /nfs/dbraw/zinc/43/26/54/556432654.db2.gz GZWFARABNHKTGQ-UHFFFAOYSA-N 0 0 448.479 3.973 50 5 IHBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(Cn5nnc(-c6ccccc6)n5)nc34)c21 ZINC000013644088 556543299 /nfs/dbraw/zinc/54/32/99/556543299.db2.gz JKKISHHLUHQZQO-UHFFFAOYSA-N 0 0 449.450 3.835 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1ccc(Cl)c(Cl)c1 ZINC000033793927 556636390 /nfs/dbraw/zinc/63/63/90/556636390.db2.gz YNWXLNVCOYLVHU-UHFFFAOYSA-N 0 0 432.285 3.666 50 5 IHBARN O=c1cc(-c2cccc(I)c2)nc(-c2cccc([N+](=O)[O-])c2O)o1 ZINC000033838117 556639109 /nfs/dbraw/zinc/63/91/09/556639109.db2.gz QCPYGKMTPJADCC-UHFFFAOYSA-N 0 0 436.161 3.587 50 5 IHBARN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(C)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000013569972 556697904 /nfs/dbraw/zinc/69/79/04/556697904.db2.gz LCCWCAXUTSVEAM-QFIPXVFZSA-N 0 0 431.452 3.904 50 5 IHBARN COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013786581 556731582 /nfs/dbraw/zinc/73/15/82/556731582.db2.gz QZJPUMMCLCPFHZ-GMKZXUHWSA-N 0 0 439.512 3.910 50 5 IHBARN Cc1nn(Cc2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c(C)c1[N+](=O)[O-] ZINC000019640198 556837117 /nfs/dbraw/zinc/83/71/17/556837117.db2.gz WQTUJCVJRMJOFL-UHFFFAOYSA-N 0 0 444.427 3.903 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccccc2s1 ZINC000022997238 556839126 /nfs/dbraw/zinc/83/91/26/556839126.db2.gz BKBSKEZOGOPNBC-UHFFFAOYSA-N 0 0 426.498 3.574 50 5 IHBARN CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)CC1 ZINC000017296912 557046743 /nfs/dbraw/zinc/04/67/43/557046743.db2.gz XEESQIDJTCWIDK-UHFFFAOYSA-N 0 0 442.497 3.695 50 5 IHBARN COc1cc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(OC)c1OC(C)=O ZINC000000677519 557133137 /nfs/dbraw/zinc/13/31/37/557133137.db2.gz SCQGVLSYYJMEGP-MKMNVTDBSA-N 0 0 446.799 3.535 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000017992846 557136647 /nfs/dbraw/zinc/13/66/47/557136647.db2.gz WHVDSSFOLVXIRF-QHAWAJNXSA-N 0 0 433.395 3.785 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000000715310 557148060 /nfs/dbraw/zinc/14/80/60/557148060.db2.gz DGLXJNYFVASCGZ-NRFANRHFSA-N 0 0 429.432 3.749 50 5 IHBARN O=C(COc1ccc(F)cc1Br)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000024832033 557165461 /nfs/dbraw/zinc/16/54/61/557165461.db2.gz VUNWJHZFUABFBB-UHFFFAOYSA-N 0 0 441.209 3.675 50 5 IHBARN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000145672744 557200928 /nfs/dbraw/zinc/20/09/28/557200928.db2.gz QNASOTMEVBTJTG-QFIPXVFZSA-N 0 0 426.494 3.828 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000024917676 557219269 /nfs/dbraw/zinc/21/92/69/557219269.db2.gz GCJPPONWZVDNBT-UHFFFAOYSA-N 0 0 440.500 3.744 50 5 IHBARN COCCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1OC ZINC000024937337 557238944 /nfs/dbraw/zinc/23/89/44/557238944.db2.gz IXUHFQFSVMIPLF-UHFFFAOYSA-N 0 0 429.473 3.871 50 5 IHBARN O=C(COC(=O)c1ccc(NC(=O)c2cccs2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000024933750 557244562 /nfs/dbraw/zinc/24/45/62/557244562.db2.gz ACDHDGOYGILJTN-UHFFFAOYSA-N 0 0 425.422 3.704 50 5 IHBARN C[NH+](C)Cc1ccc(-c2ccccc2CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000024445220 557355521 /nfs/dbraw/zinc/35/55/21/557355521.db2.gz NUOLBIFQZTYTPT-UHFFFAOYSA-N 0 0 425.510 3.802 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102758310 557384239 /nfs/dbraw/zinc/38/42/39/557384239.db2.gz UGOQNYOQKXHMQB-BHDDXSALSA-N 0 0 429.432 3.642 50 5 IHBARN COc1cc2c(cc1OC)[C@@H](C)N(c1ccc(N3C(=O)C[C@H](C)C3=O)cc1[N+](=O)[O-])CC2 ZINC000104798707 557461955 /nfs/dbraw/zinc/46/19/55/557461955.db2.gz QRFBKHCTKUNFAO-UONOGXRCSA-N 0 0 439.468 3.635 50 5 IHBARN COc1ccc(C)cc1[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110323142 557512752 /nfs/dbraw/zinc/51/27/52/557512752.db2.gz JMJHTSRWMQZXEB-OXQOHEQNSA-N 0 0 425.485 3.702 50 5 IHBARN Cc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000000870207 557841300 /nfs/dbraw/zinc/84/13/00/557841300.db2.gz KEPCHISGTFIOOA-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCO1)nn2-c1ccccc1 ZINC000001089586 562920365 /nfs/dbraw/zinc/92/03/65/562920365.db2.gz KEKCYFBSEIATHY-UHFFFAOYSA-N 0 0 429.454 3.634 50 5 IHBARN COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1 ZINC000002884663 562930427 /nfs/dbraw/zinc/93/04/27/562930427.db2.gz DRIUVIBYLSWTGA-UHFFFAOYSA-N 0 0 427.438 3.935 50 5 IHBARN CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-] ZINC000008683033 562961838 /nfs/dbraw/zinc/96/18/38/562961838.db2.gz ZYVXYXANIFTTCA-UHFFFAOYSA-N 0 0 442.457 3.914 50 5 IHBARN CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1 ZINC000008685306 562962485 /nfs/dbraw/zinc/96/24/85/562962485.db2.gz GRAYZGBSHBDAFN-UHFFFAOYSA-N 0 0 428.470 3.692 50 5 IHBARN COc1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c([N+](=O)[O-])c1 ZINC000008863544 562965534 /nfs/dbraw/zinc/96/55/34/562965534.db2.gz QFUZHGWIMLMGCQ-UHFFFAOYSA-N 0 0 425.401 3.518 50 5 IHBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108211 563023693 /nfs/dbraw/zinc/02/36/93/563023693.db2.gz PSNZJLQSLBJKCF-KIMHZCHSSA-N 0 0 441.484 3.990 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)c1ccccc1 ZINC000000971821 568647314 /nfs/dbraw/zinc/64/73/14/568647314.db2.gz MPPHXVIYOZSQCH-CQSZACIVSA-N 0 0 444.399 3.824 50 5 IHBARN CCOC(=O)c1ccc(CNS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000001050257 568654438 /nfs/dbraw/zinc/65/44/38/568654438.db2.gz MYQITVLBSGLGTN-UHFFFAOYSA-N 0 0 446.437 3.635 50 5 IHBARN CCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001069622 568655608 /nfs/dbraw/zinc/65/56/08/568655608.db2.gz JFQBCFZHRXSLOQ-LJQANCHMSA-N 0 0 427.482 3.699 50 5 IHBARN CCc1cc(I)ccc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000001112390 568659327 /nfs/dbraw/zinc/65/93/27/568659327.db2.gz HXKIVCLZCFZPEL-UHFFFAOYSA-N 0 0 426.210 3.779 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1 ZINC000001117024 568659538 /nfs/dbraw/zinc/65/95/38/568659538.db2.gz PQKAJTRMXVHNOX-UHFFFAOYSA-N 0 0 437.905 3.921 50 5 IHBARN CCc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000001137441 568661754 /nfs/dbraw/zinc/66/17/54/568661754.db2.gz SLUFSVQINUCMQR-UHFFFAOYSA-N 0 0 439.493 3.991 50 5 IHBARN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001133710 568661982 /nfs/dbraw/zinc/66/19/82/568661982.db2.gz FPSFCKHCHGNJFX-UHFFFAOYSA-N 0 0 443.456 3.876 50 5 IHBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CCc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000001150493 568662416 /nfs/dbraw/zinc/66/24/16/568662416.db2.gz NELMJESBALFIGL-VWLOTQADSA-N 0 0 446.459 3.653 50 5 IHBARN O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000001165867 568664757 /nfs/dbraw/zinc/66/47/57/568664757.db2.gz PVRGYCALBXNRTD-HNNXBMFYSA-N 0 0 429.498 3.696 50 5 IHBARN Cc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001166618 568664910 /nfs/dbraw/zinc/66/49/10/568664910.db2.gz NEHNITRMOHQBQD-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000001166084 568664916 /nfs/dbraw/zinc/66/49/16/568664916.db2.gz KCEKLXUYQLMUCD-CYBMUJFWSA-N 0 0 429.498 3.696 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NC[C@H]1COc2ccccc2O1 ZINC000034720526 568735615 /nfs/dbraw/zinc/73/56/15/568735615.db2.gz DGLWRCXVNBWXAT-INIZCTEOSA-N 0 0 441.465 3.648 50 5 IHBARN Cc1ccc(C(=O)N2CCC3(CC2)SCC(=O)N3c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000034924465 568739685 /nfs/dbraw/zinc/73/96/85/568739685.db2.gz JWRNKCBFPKRWBI-UHFFFAOYSA-N 0 0 429.473 3.755 50 5 IHBARN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000015398221 568761770 /nfs/dbraw/zinc/76/17/70/568761770.db2.gz XBCBJKJUBUFWOA-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN COC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C=C[C@@H](c2ccccc2[N+](=O)[O-])[C@@H]1C(=O)OC ZINC000025693271 568775382 /nfs/dbraw/zinc/77/53/82/568775382.db2.gz CKXDGJUGYNDOKK-CPLUKWAASA-N 0 0 440.408 3.519 50 5 IHBARN COc1cccc(-c2c[nH]c([C@H]3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000083973791 568787558 /nfs/dbraw/zinc/78/75/58/568787558.db2.gz XWLBECWRUFPOCE-LJQANCHMSA-N 0 0 428.470 3.519 50 5 IHBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1C1CCCCC1)c2=O ZINC000100628904 568837020 /nfs/dbraw/zinc/83/70/20/568837020.db2.gz CCARVIMNFBVACB-UHFFFAOYSA-N 0 0 448.548 3.775 50 5 IHBARN Cc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCOCC2)n1 ZINC000015838364 568844176 /nfs/dbraw/zinc/84/41/76/568844176.db2.gz OAVUYMSXBTXLQY-UHFFFAOYSA-N 0 0 434.456 3.526 50 5 IHBARN O=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000015881985 568856297 /nfs/dbraw/zinc/85/62/97/568856297.db2.gz ZXJKIOWEBSRITK-SFHVURJKSA-N 0 0 434.857 3.786 50 5 IHBARN NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000016004262 568862112 /nfs/dbraw/zinc/86/21/12/568862112.db2.gz OGQACCJZUHAKSE-UHFFFAOYSA-N 0 0 428.514 3.877 50 5 IHBARN O=C(Nc1ccc(Br)cc1)c1nc[n-]c1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000016286342 568875378 /nfs/dbraw/zinc/87/53/78/568875378.db2.gz JOIHXYFEIDXDKG-UHFFFAOYSA-N 0 0 430.218 3.585 50 5 IHBARN O=C(CN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000016286145 568875399 /nfs/dbraw/zinc/87/53/99/568875399.db2.gz CDRVDKGGJRMHDA-UHFFFAOYSA-N 0 0 448.454 3.983 50 5 IHBARN C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000078985742 568877273 /nfs/dbraw/zinc/87/72/73/568877273.db2.gz AAOWRSPNCDUAHK-SSINHNECSA-N 0 0 425.304 3.928 50 5 IHBARN COc1cc(CN(C)c2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000012999980 568898138 /nfs/dbraw/zinc/89/81/38/568898138.db2.gz DMGWAIVGQPYREU-UHFFFAOYSA-N 0 0 446.463 3.827 50 5 IHBARN COC(=O)Cc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O ZINC000001900379 568918192 /nfs/dbraw/zinc/91/81/92/568918192.db2.gz POEGLRCQZJARNU-UHFFFAOYSA-N 0 0 427.409 3.621 50 5 biogenic IHBARN CCOC(=O)C1=C(COc2cccc(Cl)c2)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000036083459 568947018 /nfs/dbraw/zinc/94/70/18/568947018.db2.gz LLWNNMYJZKEHOA-LJQANCHMSA-N 0 0 445.859 3.841 50 5 IHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000036331973 569076651 /nfs/dbraw/zinc/07/66/51/569076651.db2.gz YGZNELVIXLJXGW-NYQDVAGCSA-N 0 0 447.447 3.572 50 5 IHBARN CCS[C@H]1CC[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1 ZINC000170595092 569141418 /nfs/dbraw/zinc/14/14/18/569141418.db2.gz XWBQMZJJOXQENO-QWRGUYRKSA-N 0 0 434.299 3.946 50 5 IHBARN Cc1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)C2COC2)cc1[N+](=O)[O-] ZINC000170597243 569142120 /nfs/dbraw/zinc/14/21/20/569142120.db2.gz KOFQSQMKGBMXHK-UHFFFAOYSA-N 0 0 430.404 3.512 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCCN(c2ccccc2Cl)CC1 ZINC000240412644 569145202 /nfs/dbraw/zinc/14/52/02/569145202.db2.gz FNNUOFUGPNUQCT-HNNXBMFYSA-N 0 0 432.908 3.796 50 5 IHBARN COCCN(C(=O)[C@@H]1COc2ccccc2C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000016962007 569167985 /nfs/dbraw/zinc/16/79/85/569167985.db2.gz UJQNOELWYDVDAA-KRWDZBQOSA-N 0 0 439.493 3.949 50 5 IHBARN Cc1nn(-c2ccccc2)c(OC(=O)C(C)(C)C)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976790 569168913 /nfs/dbraw/zinc/16/89/13/569168913.db2.gz YSLMPXYHUSQQLU-UHFFFAOYSA-N 0 0 443.481 3.873 50 5 IHBARN Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C(N)=O ZINC000002134760 569184948 /nfs/dbraw/zinc/18/49/48/569184948.db2.gz FFXGZUNYXCFGBL-UHFFFAOYSA-N 0 0 425.466 3.672 50 5 IHBARN COc1ccc(OC)c(-n2c3ncn(CC(C)C)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002254991 569216800 /nfs/dbraw/zinc/21/68/00/569216800.db2.gz ZFYAVLXVDQMQCU-UHFFFAOYSA-N 0 0 429.480 3.957 50 5 IHBARN CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc(Br)c1F ZINC000253420514 569266899 /nfs/dbraw/zinc/26/68/99/569266899.db2.gz JZIPQRMUKIUPTJ-UHFFFAOYSA-N 0 0 444.644 3.861 50 5 IHBARN O=c1/c(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)sc2nc3ccccc3n12 ZINC000009178651 569294096 /nfs/dbraw/zinc/29/40/96/569294096.db2.gz XJXGQMWBZPFZAM-FYJGNVAPSA-N 0 0 429.457 3.944 50 5 IHBARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000009261094 569294838 /nfs/dbraw/zinc/29/48/38/569294838.db2.gz VFEPDMNFSDESNF-HMHNVIDESA-N 0 0 443.437 3.770 50 5 IHBARN COc1ccc(CSCC(=O)N(CCc2ccccc2)[C@@H]2CCOC2)cc1[N+](=O)[O-] ZINC000079053684 569300613 /nfs/dbraw/zinc/30/06/13/569300613.db2.gz WRMWONSCYCRYNN-LJQANCHMSA-N 0 0 430.526 3.697 50 5 IHBARN Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccccc1[N+](=O)[O-])CCCC3 ZINC000013388645 569315301 /nfs/dbraw/zinc/31/53/01/569315301.db2.gz GSLDTILUHZIJOU-UHFFFAOYSA-N 0 0 430.511 3.513 50 5 IHBARN O=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000019476466 569320204 /nfs/dbraw/zinc/32/02/04/569320204.db2.gz LQADCDUWBVLYHN-UHFFFAOYSA-N 0 0 434.473 3.815 50 5 IHBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019597029 569322226 /nfs/dbraw/zinc/32/22/26/569322226.db2.gz JZVWETSRHQUCLJ-UHFFFAOYSA-N 0 0 437.521 3.691 50 5 IHBARN O=c1[nH]nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000055529364 569363578 /nfs/dbraw/zinc/36/35/78/569363578.db2.gz CLQXQJIEXFBTMW-UHFFFAOYSA-N 0 0 441.491 3.821 50 5 IHBARN CC(C)(C)OC(=O)NC(C)(C)c1noc(Cn2ncc3cc([N+](=O)[O-])cc(Cl)c32)n1 ZINC000095460179 569369632 /nfs/dbraw/zinc/36/96/32/569369632.db2.gz ZZXUFJYICHHUOH-UHFFFAOYSA-N 0 0 436.856 3.789 50 5 IHBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000095481734 569374029 /nfs/dbraw/zinc/37/40/29/569374029.db2.gz SAVQKEGHSNRNBW-ZJSXRUAMSA-N 0 0 442.431 3.952 50 5 IHBARN O=c1[nH]n(C2CCSCC2)c2c1[C@H](c1cc([N+](=O)[O-])ccc1Cl)SCC(=O)N2 ZINC000096117874 569384304 /nfs/dbraw/zinc/38/43/04/569384304.db2.gz IMXPOVYXPKIUQC-HNNXBMFYSA-N 0 0 440.934 3.993 50 5 IHBARN O=C(CSc1nnc2c3ccccc3[nH]c2n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002746178 569419859 /nfs/dbraw/zinc/41/98/59/569419859.db2.gz SIZOTOHXQDHLSZ-UHFFFAOYSA-N 0 0 437.466 3.755 50 5 IHBARN Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2I)c([N+](=O)[O-])c1 ZINC000002745743 569420012 /nfs/dbraw/zinc/42/00/12/569420012.db2.gz QNRZINNQVWVVCS-LLVKDONJSA-N 0 0 426.210 3.914 50 5 IHBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1S(=O)(=O)c1ccccc1 ZINC000002849013 569423385 /nfs/dbraw/zinc/42/33/85/569423385.db2.gz KWFAJIBNAGCSSD-UHFFFAOYSA-N 0 0 443.481 3.907 50 5 IHBARN CC1CCN(S(=O)(=O)c2cccc(-c3nnc(-c4cccc([N+](=O)[O-])c4)o3)c2)CC1 ZINC000002850568 569423421 /nfs/dbraw/zinc/42/34/21/569423421.db2.gz GRMXXOOSKCVKAM-UHFFFAOYSA-N 0 0 428.470 3.732 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000002854583 569423500 /nfs/dbraw/zinc/42/35/00/569423500.db2.gz LBAHFBKRIJXEOQ-AWEZNQCLSA-N 0 0 437.905 3.596 50 5 IHBARN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCOc1ccccc1[N+](=O)[O-] ZINC000002868240 569423719 /nfs/dbraw/zinc/42/37/19/569423719.db2.gz UVQHWNHZJDNFHA-UHFFFAOYSA-N 0 0 431.448 3.859 50 5 IHBARN COc1ccc(-n2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)cc1 ZINC000002943230 569426876 /nfs/dbraw/zinc/42/68/76/569426876.db2.gz WTECVKQGBNCHKQ-UHFFFAOYSA-N 0 0 446.419 3.563 50 5 IHBARN CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000003146594 569440824 /nfs/dbraw/zinc/44/08/24/569440824.db2.gz RBTJAOJAOJOTDL-UHFFFAOYSA-N 0 0 430.372 3.552 50 5 IHBARN Cc1ccccc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)CC1 ZINC000057984744 569443849 /nfs/dbraw/zinc/44/38/49/569443849.db2.gz RXNYUVQUHQNQCU-UHFFFAOYSA-N 0 0 436.512 3.538 50 5 IHBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003351481 569447351 /nfs/dbraw/zinc/44/73/51/569447351.db2.gz RVYDKIQJQLMXJI-VIFPVBQESA-N 0 0 444.797 3.563 50 5 IHBARN CCCN(C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H]1CCc2ccccc2C1 ZINC000058157472 569448844 /nfs/dbraw/zinc/44/88/44/569448844.db2.gz KUYWDDJFOHAPPW-SFHVURJKSA-N 0 0 427.526 3.582 50 5 IHBARN C[C@H](OC(=O)c1csc(-c2ccccn2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000058161362 569449249 /nfs/dbraw/zinc/44/92/49/569449249.db2.gz IXIZXEUTWLIWHW-JTQLQIEISA-N 0 0 432.845 3.951 50 5 IHBARN O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000003421494 569450453 /nfs/dbraw/zinc/45/04/53/569450453.db2.gz AZICRIVYOBHPTH-UHFFFAOYSA-N 0 0 426.738 3.616 50 5 IHBARN O=C(Nc1cccc(N2C(=O)CNC2=O)c1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000031536704 569456730 /nfs/dbraw/zinc/45/67/30/569456730.db2.gz YSUAGHARIICYOM-UHFFFAOYSA-N 0 0 431.408 3.647 50 5 IHBARN O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000031817294 569457987 /nfs/dbraw/zinc/45/79/87/569457987.db2.gz FDZGJGOWTUXRGB-UHFFFAOYSA-N 0 0 445.401 3.762 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000004090989 569458882 /nfs/dbraw/zinc/45/88/82/569458882.db2.gz KWNHGCFDLWNRHU-IZZDOVSWSA-N 0 0 436.449 3.967 50 5 IHBARN COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)c(Br)c(OC)c1OC ZINC000004290547 569461855 /nfs/dbraw/zinc/46/18/55/569461855.db2.gz NSYKLKPFFRZTJY-UHFFFAOYSA-N 0 0 425.235 3.944 50 5 IHBARN CN1CCCC1=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000008439934 569464278 /nfs/dbraw/zinc/46/42/78/569464278.db2.gz MTNBKDKDGTZQIS-UHFFFAOYSA-N 0 0 427.329 3.785 50 5 IHBARN O=C(OCCS[C@@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccc(Cl)cc1 ZINC000008648520 569469598 /nfs/dbraw/zinc/46/95/98/569469598.db2.gz GTJCSGRRRAQZGG-OAHLLOKOSA-N 0 0 427.887 3.667 50 5 IHBARN CCOc1ccc(NC(=O)COc2ncnc3ccc(Br)cc32)c([N+](=O)[O-])c1 ZINC000008824860 569477242 /nfs/dbraw/zinc/47/72/42/569477242.db2.gz QMCOUPKRQZBSGE-UHFFFAOYSA-N 0 0 447.245 3.717 50 5 IHBARN CS(=O)(=O)c1ccc(NCCCSc2nnc(-c3cccs3)o2)c([N+](=O)[O-])c1 ZINC000008843950 569478522 /nfs/dbraw/zinc/47/85/22/569478522.db2.gz LUUXQKPBUYKATP-UHFFFAOYSA-N 0 0 440.528 3.704 50 5 IHBARN CCOC(=O)C[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1 ZINC000008867260 569480276 /nfs/dbraw/zinc/48/02/76/569480276.db2.gz JRMDOEUWDUZZHY-INIZCTEOSA-N 0 0 426.878 3.529 50 5 IHBARN CCNc1cc(Nc2ccccc2I)c([N+](=O)[O-])c2nonc21 ZINC000008974462 569492889 /nfs/dbraw/zinc/49/28/89/569492889.db2.gz KUYQKTQLJDBKII-UHFFFAOYSA-N 0 0 425.186 3.911 50 5 IHBARN C[C@@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@@H](C)O1 ZINC000009067085 569499912 /nfs/dbraw/zinc/49/99/12/569499912.db2.gz FMFLTPRZTDLLPY-HUUCEWRRSA-N 0 0 430.482 3.539 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCc1c[nH]c2ccccc12 ZINC000009127843 569505263 /nfs/dbraw/zinc/50/52/63/569505263.db2.gz XBTDZDCARAPWHS-UHFFFAOYSA-N 0 0 428.514 3.905 50 5 IHBARN CC1(C)Cc2c(sc3nc(N)n4c(SCc5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000009353786 569524993 /nfs/dbraw/zinc/52/49/93/569524993.db2.gz TYSRVSLUZJATHW-UHFFFAOYSA-N 0 0 442.526 3.973 50 5 IHBARN O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1nc2ccccc2s1 ZINC000009403397 569529475 /nfs/dbraw/zinc/52/94/75/569529475.db2.gz BWBLONDQLYESFI-UHFFFAOYSA-N 0 0 426.454 3.600 50 5 IHBARN O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCCCC1 ZINC000009519724 569544299 /nfs/dbraw/zinc/54/42/99/569544299.db2.gz YMHNICIYCIBTEX-UHFFFAOYSA-N 0 0 441.509 3.536 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000009635949 569554708 /nfs/dbraw/zinc/55/47/08/569554708.db2.gz BESWOPFRXWYJCH-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN O=[N+]([O-])c1cccc(CNc2nc(-c3cccs3)nn2S(=O)(=O)c2ccccc2)c1 ZINC000009667661 569557833 /nfs/dbraw/zinc/55/78/33/569557833.db2.gz SQZBEBUEALBVIA-UHFFFAOYSA-N 0 0 441.494 3.764 50 5 IHBARN O=C(COC(=O)c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009703486 569561376 /nfs/dbraw/zinc/56/13/76/569561376.db2.gz TYXIOLBIJCGRTP-UHFFFAOYSA-N 0 0 437.124 3.765 50 5 IHBARN CSCC[C@@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 ZINC000009704686 569561497 /nfs/dbraw/zinc/56/14/97/569561497.db2.gz VUMTULLTVKRWBH-QGZVFWFLSA-N 0 0 436.497 3.881 50 5 IHBARN Cc1nn(CC(C)C)c(C)c1CC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009891524 569572899 /nfs/dbraw/zinc/57/28/99/569572899.db2.gz ROBQJHANNMJOKJ-UHFFFAOYSA-N 0 0 441.454 3.854 50 5 IHBARN CC(C)(C)c1ccc([C@H]2c3c(-c4ccc([N+](=O)[O-])cc4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296298 569580586 /nfs/dbraw/zinc/58/05/86/569580586.db2.gz ROAXGAKSZGCDNG-IBGZPJMESA-N 0 0 444.455 3.736 50 5 IHBARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cc2)CC1=O ZINC000010462036 569582440 /nfs/dbraw/zinc/58/24/40/569582440.db2.gz ZIIZBCMZXWQOFG-HNNXBMFYSA-N 0 0 442.447 3.573 50 5 IHBARN CCOC(=O)[C@@H](C)Oc1cc(O[C@@H](C)C(=O)OCC)cc2oc(=O)c3ccccc3c12 ZINC000000627681 193862001 /nfs/dbraw/zinc/86/20/01/193862001.db2.gz ZKSQWJAJUIHRCI-UONOGXRCSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008645404 132289099 /nfs/dbraw/zinc/28/90/99/132289099.db2.gz LVMDJHCXBZJFSY-UHFFFAOYSA-N 0 0 430.455 3.826 50 5 IHBARN O=c1c([N+](=O)[O-])c(N2CCN(c3ccccn3)CC2)c2ccccc2n1-c1ccccc1 ZINC000008836311 132295699 /nfs/dbraw/zinc/29/56/99/132295699.db2.gz STQRHPONDSKFDN-UHFFFAOYSA-N 0 0 427.464 3.621 50 5 IHBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000008927172 132298258 /nfs/dbraw/zinc/29/82/58/132298258.db2.gz DANBXVKTTLHGQF-IBGZPJMESA-N 0 0 444.919 3.802 50 5 IHBARN CC(C)NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000009219627 132309369 /nfs/dbraw/zinc/30/93/69/132309369.db2.gz GTPOMMWWPFVBRB-UHFFFAOYSA-N 0 0 443.529 3.542 50 5 IHBARN CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000012379440 519594830 /nfs/dbraw/zinc/59/48/30/519594830.db2.gz ZZORASYJDZPFTH-UHFFFAOYSA-N 0 0 434.452 3.776 50 5 IHBARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000035894606 519741336 /nfs/dbraw/zinc/74/13/36/519741336.db2.gz PNFROFARFFKDEV-PGRDOPGGSA-N 0 0 442.947 3.888 50 5 IHBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])c1 ZINC000015166397 519745916 /nfs/dbraw/zinc/74/59/16/519745916.db2.gz HMQAPTAPNUNXER-CQSZACIVSA-N 0 0 433.486 3.766 50 5 IHBARN CC1CCN(S(=O)(=O)c2cc3c(=O)nc4ccc(Cl)cn4c3cc2Cl)CC1 ZINC000012417808 521028353 /nfs/dbraw/zinc/02/83/53/521028353.db2.gz PCUNNQOYORKWPM-UHFFFAOYSA-N 0 0 426.325 3.575 50 5 IHBARN COc1cc(C(=O)N(C)Cc2ccccc2N2CCCCC2)c([N+](=O)[O-])c(OC)c1OC ZINC000024391980 522057383 /nfs/dbraw/zinc/05/73/83/522057383.db2.gz PPHMJARPRUMLKT-UHFFFAOYSA-N 0 0 443.500 3.883 50 5 IHBARN C[C@@H]1CCCN(c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2[N+](=O)[O-])C1 ZINC000012578808 524246522 /nfs/dbraw/zinc/24/65/22/524246522.db2.gz VBMADQNARQWGQR-MRXNPFEDSA-N 0 0 438.484 3.721 50 5 IHBARN Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2=O)cc1 ZINC000012776778 524982043 /nfs/dbraw/zinc/98/20/43/524982043.db2.gz ZEPQVHAWQCAZJS-HOCLYGCPSA-N 0 0 436.424 3.611 50 5 IHBARN Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2=O)cc1 ZINC000012776770 524982492 /nfs/dbraw/zinc/98/24/92/524982492.db2.gz ZEPQVHAWQCAZJS-ZBFHGGJFSA-N 0 0 436.424 3.611 50 5 IHBARN C[C@@H](NC(=O)[C@H](C)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522175 525281457 /nfs/dbraw/zinc/28/14/57/525281457.db2.gz YPXBPRXCWWLHOT-CABCVRRESA-N 0 0 434.899 3.775 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012934859 525465268 /nfs/dbraw/zinc/46/52/68/525465268.db2.gz RMIABIJCTIENIK-SFHVURJKSA-N 0 0 427.457 3.540 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C ZINC000012653891 525648876 /nfs/dbraw/zinc/64/88/76/525648876.db2.gz HTCCSKZTEHAQOX-DYEKYZERSA-N 0 0 431.411 3.652 50 5 IHBARN C[C@@H](SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1nc(N)nc(Nc2ccccc2)n1 ZINC000012643556 525975843 /nfs/dbraw/zinc/97/58/43/525975843.db2.gz IZTDLPJSYAFZNG-GFCCVEGCSA-N 0 0 440.485 3.967 50 5 IHBARN CSc1ccc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000016197275 526082334 /nfs/dbraw/zinc/08/23/34/526082334.db2.gz VNEJGNBQVXNJHG-GFCCVEGCSA-N 0 0 428.466 3.654 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000018080844 526224796 /nfs/dbraw/zinc/22/47/96/526224796.db2.gz AYSNUGQUKSMWHX-GASCZTMLSA-N 0 0 431.514 3.822 50 5 IHBARN O=C(c1c(F)cccc1F)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015724093 526578409 /nfs/dbraw/zinc/57/84/09/526578409.db2.gz KTDQLLQUYBNDFE-UHFFFAOYSA-N 0 0 434.418 3.575 50 5 IHBARN O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000016977256 526610972 /nfs/dbraw/zinc/61/09/72/526610972.db2.gz SRIMIJKSXSNLET-UHFFFAOYSA-N 0 0 428.495 3.993 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 ZINC000016225679 526703884 /nfs/dbraw/zinc/70/38/84/526703884.db2.gz XPADRZZQFCWGOV-UHFFFAOYSA-N 0 0 431.514 3.629 50 5 IHBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1ccccc1Cl ZINC000012610245 526782736 /nfs/dbraw/zinc/78/27/36/526782736.db2.gz NTRONGKSSJNMFJ-UHFFFAOYSA-N 0 0 425.876 3.557 50 5 IHBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(Cc2ccccc2)CC1 ZINC000020646317 526816425 /nfs/dbraw/zinc/81/64/25/526816425.db2.gz PIEUQBRWEFWBOU-UHFFFAOYSA-N 0 0 448.526 3.959 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccc(N2CCCC2=O)cc1 ZINC000012523001 527358969 /nfs/dbraw/zinc/35/89/69/527358969.db2.gz KAVBBWPCTYRIDM-UHFFFAOYSA-N 0 0 425.488 3.598 50 5 IHBARN O=c1[nH]nc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000035984286 527445674 /nfs/dbraw/zinc/44/56/74/527445674.db2.gz NUESRKAKYXIZCV-UHFFFAOYSA-N 0 0 427.464 3.825 50 5 IHBARN O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000012772424 527454369 /nfs/dbraw/zinc/45/43/69/527454369.db2.gz PQBLYJHLOFGGTB-MRXNPFEDSA-N 0 0 441.440 3.612 50 5 IHBARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000000627600 555513175 /nfs/dbraw/zinc/51/31/75/555513175.db2.gz LYOWEEXMFYBKKA-OAHLLOKOSA-N 0 0 437.473 3.527 50 5 IHBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002247960 555762140 /nfs/dbraw/zinc/76/21/40/555762140.db2.gz VCSPOUKVJVKIAU-GOSISDBHSA-N 0 0 441.491 3.780 50 5 IHBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000002339756 555770065 /nfs/dbraw/zinc/77/00/65/555770065.db2.gz CSAVQURHJHASFU-UHFFFAOYSA-N 0 0 438.443 3.872 50 5 IHBARN Cc1nc(-c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)no1 ZINC000032739702 556300089 /nfs/dbraw/zinc/30/00/89/556300089.db2.gz PFLSLDFYQVJRAY-UHFFFAOYSA-N 0 0 430.442 3.530 50 5 IHBARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)no1 ZINC000032774324 556336649 /nfs/dbraw/zinc/33/66/49/556336649.db2.gz IGGWGHPOKXPLCJ-YDHLFZDLSA-N 0 0 430.461 3.558 50 5 IHBARN CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000229968620 556413969 /nfs/dbraw/zinc/41/39/69/556413969.db2.gz JPFAGBAZQUWDQJ-IPMKNSEASA-N 0 0 429.860 3.895 50 5 IHBARN Cc1ccnc([C@@H](Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])C2CC2)n1 ZINC000229985840 556415913 /nfs/dbraw/zinc/41/59/13/556415913.db2.gz BAXWJHJKKPZEDA-VLIAUNLRSA-N 0 0 445.545 3.677 50 5 IHBARN NC(=O)CCc1nnc(SCc2nc3ccccc3c3ccccc23)n1C[C@@H]1CCCO1 ZINC000028945969 556464938 /nfs/dbraw/zinc/46/49/38/556464938.db2.gz FJNMSDXQTVBNFI-INIZCTEOSA-N 0 0 447.564 3.869 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-] ZINC000015349651 556522718 /nfs/dbraw/zinc/52/27/18/556522718.db2.gz UFEOTTNYPCSNKU-UHFFFAOYSA-N 0 0 434.275 3.889 50 5 IHBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCN(C(=O)N2CCCCC2)CC1 ZINC000032900303 556529203 /nfs/dbraw/zinc/52/92/03/556529203.db2.gz QTXGTIHERJZBIS-UHFFFAOYSA-N 0 0 446.891 3.872 50 5 IHBARN CN(C)C(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000004583714 556572068 /nfs/dbraw/zinc/57/20/68/556572068.db2.gz PTXSGHYXOKJNCM-VIFPVBQESA-N 0 0 449.147 3.502 50 5 IHBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccccc2)c1=N)c1ccccc1 ZINC000016213734 556575476 /nfs/dbraw/zinc/57/54/76/556575476.db2.gz JQHLCUIHVLWGLE-SFHVURJKSA-N 0 0 449.514 3.668 50 5 IHBARN CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccccc3c3nc4ccccc4n32)C1 ZINC000032910909 556581941 /nfs/dbraw/zinc/58/19/41/556581941.db2.gz MJQVEFUCNHRKJH-MRXNPFEDSA-N 0 0 448.548 3.930 50 5 IHBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)C[C@H]2COc3ccccc3O2)CC1 ZINC000032966882 556587703 /nfs/dbraw/zinc/58/77/03/556587703.db2.gz YAZMVBSCACDUMQ-SFHVURJKSA-N 0 0 425.485 3.743 50 5 IHBARN COc1ccc(Cn2ccc3nc4ccn(Cc5cccc(F)c5)c(=O)c4cc3c2=O)cc1 ZINC000040398801 556640604 /nfs/dbraw/zinc/64/06/04/556640604.db2.gz MYVATLNDZLTSKF-UHFFFAOYSA-N 0 0 441.462 3.956 50 5 IHBARN C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013522681 556680349 /nfs/dbraw/zinc/68/03/49/556680349.db2.gz OITLREMYHFSLEM-SECBINFHSA-N 0 0 426.303 3.526 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N(CCCCO)C2CC2)c([N+](=O)[O-])c1 ZINC000072312258 556687126 /nfs/dbraw/zinc/68/71/26/556687126.db2.gz VHNGCEYWRZSJRG-UHFFFAOYSA-N 0 0 433.530 3.551 50 5 IHBARN COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000013590263 556700445 /nfs/dbraw/zinc/70/04/45/556700445.db2.gz JCWWBYSMNKPTIK-UHFFFAOYSA-N 0 0 445.453 3.892 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013607915 556702212 /nfs/dbraw/zinc/70/22/12/556702212.db2.gz LIUYHHHECMEOLP-QATBIIFWSA-N 0 0 446.438 3.505 50 5 IHBARN COc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1 ZINC000013748951 556724583 /nfs/dbraw/zinc/72/45/83/556724583.db2.gz MZMJDRSOFVAXQY-UNOMPAQXSA-N 0 0 446.444 3.543 50 5 IHBARN CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(NC(C)=O)cc1 ZINC000013880089 556748419 /nfs/dbraw/zinc/74/84/19/556748419.db2.gz BFVJUSHGJCRNKQ-UHFFFAOYSA-N 0 0 425.470 3.807 50 5 IHBARN Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000022997314 556839054 /nfs/dbraw/zinc/83/90/54/556839054.db2.gz BSVOKIDQSFQNRW-UHFFFAOYSA-N 0 0 446.554 3.944 50 5 IHBARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000010810136 557028692 /nfs/dbraw/zinc/02/86/92/557028692.db2.gz IYILUWICIQHJIZ-LBPRGKRZSA-N 0 0 436.390 3.814 50 5 IHBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1SC1CCCC1 ZINC000048369184 557076058 /nfs/dbraw/zinc/07/60/58/557076058.db2.gz NZMNNLYTLMUFNQ-UHFFFAOYSA-N 0 0 425.466 3.864 50 5 IHBARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC[C@H]1CCCO1 ZINC000000628603 557121057 /nfs/dbraw/zinc/12/10/57/557121057.db2.gz VEGCMRRTCKDGEJ-VFNWGFHPSA-N 0 0 434.452 3.956 50 5 IHBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C ZINC000000647444 557123815 /nfs/dbraw/zinc/12/38/15/557123815.db2.gz SMVDCVHDAOBADH-UHFFFAOYSA-N 0 0 437.287 3.907 50 5 IHBARN Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-] ZINC000000653032 557125152 /nfs/dbraw/zinc/12/51/52/557125152.db2.gz QUAJVBKUTJTDBP-UHFFFAOYSA-N 0 0 430.468 3.954 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2cccc(Br)c2)NC(=O)N1 ZINC000013988040 557240735 /nfs/dbraw/zinc/24/07/35/557240735.db2.gz YHUGDMONDILIJE-MRXNPFEDSA-N 0 0 431.246 3.624 50 5 IHBARN COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000000836519 557278829 /nfs/dbraw/zinc/27/88/29/557278829.db2.gz JILILSPTYQURGO-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN CCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101159982 557283875 /nfs/dbraw/zinc/28/38/75/557283875.db2.gz KGYUSKDEAATWLY-UHFFFAOYSA-N 0 0 447.514 3.696 50 5 IHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]23)cc1OC ZINC000024544743 557442107 /nfs/dbraw/zinc/44/21/07/557442107.db2.gz QAKIOOFXGKYEAV-CTNGQTDRSA-N 0 0 439.512 3.502 50 5 IHBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000000850465 557830217 /nfs/dbraw/zinc/83/02/17/557830217.db2.gz QFCQLUZHTZXJOA-UHFFFAOYSA-N 0 0 445.431 3.799 50 5 IHBARN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])c(F)cc1F ZINC000025043305 557849531 /nfs/dbraw/zinc/84/95/31/557849531.db2.gz GTUBFDXQIDKQEM-UHFFFAOYSA-N 0 0 437.218 3.835 50 5 IHBARN CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001136149 562920649 /nfs/dbraw/zinc/92/06/49/562920649.db2.gz NZOPLCAQPLVWQZ-UHFFFAOYSA-N 0 0 439.449 3.638 50 5 IHBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000003322878 562934219 /nfs/dbraw/zinc/93/42/19/562934219.db2.gz KGDGXZCUZBHDHY-UHYMEYRHSA-N 0 0 441.440 3.600 50 5 IHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccccc1OC(F)F ZINC000009129134 562967646 /nfs/dbraw/zinc/96/76/46/562967646.db2.gz WGBPWZBGRNRVBI-UHFFFAOYSA-N 0 0 435.383 3.592 50 5 IHBARN C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058160159 563143512 /nfs/dbraw/zinc/14/35/12/563143512.db2.gz MPGKGSOQFJYAHQ-AWEZNQCLSA-N 0 0 433.306 3.507 50 5 IHBARN CCOc1cc([N+](=O)[O-])c(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1OC ZINC000018969407 568629830 /nfs/dbraw/zinc/62/98/30/568629830.db2.gz JBJIYZIPBQLNMB-UHFFFAOYSA-N 0 0 439.420 3.954 50 5 IHBARN Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 ZINC000000990443 568648315 /nfs/dbraw/zinc/64/83/15/568648315.db2.gz ROJGOTFYFSUOQH-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)Nn1c(nc3ccccc3c1=O)C2 ZINC000000988467 568648785 /nfs/dbraw/zinc/64/87/85/568648785.db2.gz FFNGMMWDTKGLQD-QHCPKHFHSA-N 0 0 444.447 3.559 50 5 IHBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 ZINC000001037939 568653690 /nfs/dbraw/zinc/65/36/90/568653690.db2.gz HQLSMUASJHCVKD-UHFFFAOYSA-N 0 0 433.269 3.715 50 5 IHBARN O=C1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H]2CCCC[C@@H]12 ZINC000001050246 568654658 /nfs/dbraw/zinc/65/46/58/568654658.db2.gz MZANFQNQIXOJOX-UXHICEINSA-N 0 0 430.482 3.909 50 5 IHBARN O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001070827 568654696 /nfs/dbraw/zinc/65/46/96/568654696.db2.gz NVJNMMAVKCNOIC-UHFFFAOYSA-N 0 0 434.477 3.903 50 5 IHBARN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 ZINC000025382688 568655187 /nfs/dbraw/zinc/65/51/87/568655187.db2.gz CQGZYRAHHZKVJE-HNNXBMFYSA-N 0 0 437.427 3.961 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OCc2csc(-c3ccco3)n2)c([N+](=O)[O-])c1 ZINC000025434039 568656790 /nfs/dbraw/zinc/65/67/90/568656790.db2.gz FTEUHZBEKZALKA-UHFFFAOYSA-N 0 0 437.499 3.921 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc(F)c1 ZINC000001147614 568661068 /nfs/dbraw/zinc/66/10/68/568661068.db2.gz CILLDVFMYQGHQV-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1C ZINC000001131677 568661593 /nfs/dbraw/zinc/66/15/93/568661593.db2.gz CPKVJAOFFAWLCK-AWEZNQCLSA-N 0 0 427.486 3.903 50 5 IHBARN COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000001155533 568662681 /nfs/dbraw/zinc/66/26/81/568662681.db2.gz IODCKRMIROSOIB-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN COc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1OC ZINC000001157878 568662685 /nfs/dbraw/zinc/66/26/85/568662685.db2.gz RCCOKZZPFCFMGK-MHWRWJLKSA-N 0 0 430.438 3.857 50 5 IHBARN CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 ZINC000015131382 568663486 /nfs/dbraw/zinc/66/34/86/568663486.db2.gz MLFPQLCHNVEDQY-UHFFFAOYSA-N 0 0 433.486 3.910 50 5 IHBARN COc1ccc2cc(CN(C)C(=O)CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2c1 ZINC000015136394 568664125 /nfs/dbraw/zinc/66/41/25/568664125.db2.gz NUYJBSZWYKQKOW-UHFFFAOYSA-N 0 0 441.871 3.798 50 5 IHBARN O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000001165866 568664787 /nfs/dbraw/zinc/66/47/87/568664787.db2.gz PVRGYCALBXNRTD-OAHLLOKOSA-N 0 0 429.498 3.696 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1SC12CC3CC(CC(C3)C1)C2 ZINC000015140886 568698592 /nfs/dbraw/zinc/69/85/92/568698592.db2.gz QUZRBISTBARYSL-UHFFFAOYSA-N 0 0 438.571 3.677 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000001196946 568736495 /nfs/dbraw/zinc/73/64/95/568736495.db2.gz ZYAOUFIJUHAHOI-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000005944722 568739210 /nfs/dbraw/zinc/73/92/10/568739210.db2.gz TVQKATGPEHKALZ-CXUHLZMHSA-N 0 0 443.437 3.770 50 5 IHBARN Cc1cccn2c(=O)c3cc(C(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)sc3nc12 ZINC000015441527 568762364 /nfs/dbraw/zinc/76/23/64/568762364.db2.gz VWVVHLZIARRPHK-UHFFFAOYSA-N 0 0 437.462 3.988 50 5 IHBARN O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001311801 568779255 /nfs/dbraw/zinc/77/92/55/568779255.db2.gz RRBAPTZEWUOCQT-UHFFFAOYSA-N 0 0 436.493 3.871 50 5 IHBARN CCOC(=O)C1=C(CSc2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001422927 568793390 /nfs/dbraw/zinc/79/33/90/568793390.db2.gz HRKONOYXUGGBSD-LJQANCHMSA-N 0 0 443.481 3.567 50 5 IHBARN COc1ccc(OC)c(/C=C/C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000015534182 568796922 /nfs/dbraw/zinc/79/69/22/568796922.db2.gz YGCBCKBVBBDUAI-FPYGCLRLSA-N 0 0 431.876 3.627 50 5 IHBARN CC(C)CN(C[C@@H](O)c1ccc(F)cc1)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000084544213 568798565 /nfs/dbraw/zinc/79/85/65/568798565.db2.gz WRWNRIYHRSSFNE-GOSISDBHSA-N 0 0 446.447 3.926 50 5 IHBARN Cc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCOCC2)n1 ZINC000015838362 568844259 /nfs/dbraw/zinc/84/42/59/568844259.db2.gz JNYDBCPQRPHOKG-UHFFFAOYSA-N 0 0 434.456 3.526 50 5 IHBARN COc1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c([N+](=O)[O-])c1 ZINC000016046424 568868260 /nfs/dbraw/zinc/86/82/60/568868260.db2.gz VNANLADZMZMIEF-UHFFFAOYSA-N 0 0 431.499 3.798 50 5 IHBARN COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000016182824 568872267 /nfs/dbraw/zinc/87/22/67/568872267.db2.gz JAZPEBDTCKTFOR-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1[C@@H](C(=O)OC)CC2 ZINC000001744107 568897776 /nfs/dbraw/zinc/89/77/76/568897776.db2.gz MHIQJXHJKZZRPY-JTQLQIEISA-N 0 0 438.845 3.551 50 5 IHBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000016474235 568906764 /nfs/dbraw/zinc/90/67/64/568906764.db2.gz ADDKBSAFKUJVMR-GFCCVEGCSA-N 0 0 428.514 3.733 50 5 IHBARN COc1ccc2c3nccc4c5cc(OCC(=O)NC(C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792275 568927141 /nfs/dbraw/zinc/92/71/41/568927141.db2.gz ACFZFROGAWZOKI-UHFFFAOYSA-N 0 0 445.475 3.513 50 5 biogenic IHBARN CC(C)OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792374 568927287 /nfs/dbraw/zinc/92/72/87/568927287.db2.gz PMTGXFHBQMNVRA-UHFFFAOYSA-N 0 0 443.503 3.902 50 5 biogenic IHBARN Cc1ccccc1OC[C@H](O)CN[C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160702 568967360 /nfs/dbraw/zinc/96/73/60/568967360.db2.gz OBDXVBRZIIMVHH-UYAOXDASSA-N 0 0 426.473 3.680 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000138430907 568968667 /nfs/dbraw/zinc/96/86/67/568968667.db2.gz QMIFMAOWVCPMSZ-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCC(c3ccccc3)CC2)CC1 ZINC000036188477 568970351 /nfs/dbraw/zinc/97/03/51/568970351.db2.gz WINOJKBZEGAHCE-UHFFFAOYSA-N 0 0 429.542 3.628 50 5 IHBARN CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677929 568990610 /nfs/dbraw/zinc/99/06/10/568990610.db2.gz RSOMEDVIXHHPSJ-CVDCTZTESA-N 0 0 440.519 3.764 50 5 IHBARN NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000036386334 569093163 /nfs/dbraw/zinc/09/31/63/569093163.db2.gz GGBJAHBDTAMPEZ-KRWDZBQOSA-N 0 0 442.825 3.616 50 5 IHBARN CC(C)CCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037276763 569145361 /nfs/dbraw/zinc/14/53/61/569145361.db2.gz ZJHAMNHVVGJBHQ-UHFFFAOYSA-N 0 0 438.528 3.770 50 5 IHBARN C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000240412886 569145484 /nfs/dbraw/zinc/14/54/84/569145484.db2.gz FONNFORFBBUXHO-DLBZAZTESA-N 0 0 437.496 3.966 50 5 IHBARN CC(C)OC(=O)C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1[N+](=O)[O-] ZINC000014379078 569158797 /nfs/dbraw/zinc/15/87/97/569158797.db2.gz JUHMVTTXEQGYQW-IBGZPJMESA-N 0 0 439.468 3.534 50 5 IHBARN CC(=O)N(c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1)c1cccc(C)c1 ZINC000016814342 569162435 /nfs/dbraw/zinc/16/24/35/569162435.db2.gz VMORDMHVPWBTIA-UHFFFAOYSA-N 0 0 426.454 3.984 50 5 IHBARN O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(=O)n1CCOc1ccccc1Cl ZINC000089814520 569165256 /nfs/dbraw/zinc/16/52/56/569165256.db2.gz DOTIPSJPXOPWRV-UHFFFAOYSA-N 0 0 431.807 3.880 50 5 IHBARN CC(C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000089885243 569166639 /nfs/dbraw/zinc/16/66/39/569166639.db2.gz XPBGPWNYDUOUGA-UHFFFAOYSA-N 0 0 446.312 3.622 50 5 IHBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O ZINC000017155337 569174750 /nfs/dbraw/zinc/17/47/50/569174750.db2.gz PSZHEIPUDDCWCL-UHFFFAOYSA-N 0 0 433.342 3.656 50 5 IHBARN CC[C@H](C)N1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002091605 569178641 /nfs/dbraw/zinc/17/86/41/569178641.db2.gz LAUHQKWVWDBCBB-MHALITNNSA-N 0 0 432.480 3.560 50 5 biogenic IHBARN CC(C)CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002094777 569179179 /nfs/dbraw/zinc/17/91/79/569179179.db2.gz WVURHXBQJVJIRJ-URXFXBBRSA-N 0 0 446.507 3.807 50 5 biogenic IHBARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n32)C1 ZINC000037554305 569200489 /nfs/dbraw/zinc/20/04/89/569200489.db2.gz QQFLCPIUMAIAON-INIZCTEOSA-N 0 0 446.467 3.632 50 5 IHBARN COc1ccccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)ncn1 ZINC000037623466 569203319 /nfs/dbraw/zinc/20/33/19/569203319.db2.gz BOPFCHOLYKFEDT-INIZCTEOSA-N 0 0 449.467 3.537 50 5 IHBARN COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000027527454 569263192 /nfs/dbraw/zinc/26/31/92/569263192.db2.gz UZHMWKUNZYKOJS-UHFFFAOYSA-N 0 0 430.420 3.673 50 5 IHBARN CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009426757 569296051 /nfs/dbraw/zinc/29/60/51/569296051.db2.gz LQFYSECUHSDTQS-UHFFFAOYSA-N 0 0 439.497 3.671 50 5 IHBARN COc1cc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c([N+](=O)[O-])cc1OC ZINC000009426476 569296074 /nfs/dbraw/zinc/29/60/74/569296074.db2.gz DQXDJJUWDYJRDN-UHFFFAOYSA-N 0 0 427.457 3.927 50 5 IHBARN Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)c1 ZINC000009601356 569297429 /nfs/dbraw/zinc/29/74/29/569297429.db2.gz BNQZBCLGRKMJRL-UHFFFAOYSA-N 0 0 427.486 3.650 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C ZINC000009601192 569297500 /nfs/dbraw/zinc/29/75/00/569297500.db2.gz PHZWUPCQKQHVPF-UHFFFAOYSA-N 0 0 447.904 3.995 50 5 IHBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Br)cc2)c(Cl)c1 ZINC000009934618 569298563 /nfs/dbraw/zinc/29/85/63/569298563.db2.gz UBAZZOZPISQLFQ-UHFFFAOYSA-N 0 0 448.726 3.791 50 5 IHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1nncs1 ZINC000002401503 569299643 /nfs/dbraw/zinc/29/96/43/569299643.db2.gz MTSBPDXKDSXNQA-HNNXBMFYSA-N 0 0 440.824 3.956 50 5 IHBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002434835 569303722 /nfs/dbraw/zinc/30/37/22/569303722.db2.gz VZSOFKMOSDPRTR-UHFFFAOYSA-N 0 0 427.464 3.870 50 5 IHBARN CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012982892 569305657 /nfs/dbraw/zinc/30/56/57/569305657.db2.gz GINGSKKLOXWCOS-UHFFFAOYSA-N 0 0 425.363 3.551 50 5 IHBARN O=c1cc(CSCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2sc3c(n21)CCCC3 ZINC000013108249 569310151 /nfs/dbraw/zinc/31/01/51/569310151.db2.gz ZPHDIRBSMQGLPW-UHFFFAOYSA-N 0 0 445.522 3.843 50 5 IHBARN O=[N+]([O-])c1cc(CSc2nnc([C@H]3COc4ccccc4O3)o2)c2c(c1)COCO2 ZINC000019297018 569316706 /nfs/dbraw/zinc/31/67/06/569316706.db2.gz SGJUZXMFJIRATG-MRXNPFEDSA-N 0 0 429.410 3.649 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N(CCCCO)C1CC1 ZINC000078998724 569321687 /nfs/dbraw/zinc/32/16/87/569321687.db2.gz WYHHOSDNOMXKJB-UHFFFAOYSA-N 0 0 439.921 3.790 50 5 IHBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000019637713 569324089 /nfs/dbraw/zinc/32/40/89/569324089.db2.gz MRCMWVRAZHQEBW-UHFFFAOYSA-N 0 0 443.322 3.681 50 5 IHBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020151668 569336484 /nfs/dbraw/zinc/33/64/84/569336484.db2.gz IQLLIFBQVJZTKI-UHFFFAOYSA-N 0 0 425.441 3.926 50 5 IHBARN Cc1cc(Cl)c(S(=O)(=O)N(C[C@H](O)c2ccc(F)cc2)C2CC2)cc1[N+](=O)[O-] ZINC000095461949 569370065 /nfs/dbraw/zinc/37/00/65/569370065.db2.gz CEZGSKGATYSALB-KRWDZBQOSA-N 0 0 428.869 3.582 50 5 IHBARN COc1ccc(NC(=O)c2n[nH]cc2[N+](=O)[O-])cc1NC(=O)c1ccc(Cl)cc1F ZINC000095978343 569377776 /nfs/dbraw/zinc/37/77/76/569377776.db2.gz ONFBKGZGYSXYEJ-UHFFFAOYSA-N 0 0 433.783 3.624 50 5 IHBARN Cc1nc(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316917 569393047 /nfs/dbraw/zinc/39/30/47/569393047.db2.gz VDONHGNLOHMVGP-UHFFFAOYSA-N 0 0 435.528 3.610 50 5 IHBARN O=C(CN1CCC[C@H]1c1nnc(-c2ccccc2)[nH]1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000097021889 569402794 /nfs/dbraw/zinc/40/27/94/569402794.db2.gz QXDZDCALUJFIIQ-KRWDZBQOSA-N 0 0 426.864 3.809 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O ZINC000002483326 569404868 /nfs/dbraw/zinc/40/48/68/569404868.db2.gz HBTUNLDEXHVWHC-IBGZPJMESA-N 0 0 439.453 3.621 50 5 IHBARN COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000002544954 569408645 /nfs/dbraw/zinc/40/86/45/569408645.db2.gz MSRFLLZITDZGQS-UHFFFAOYSA-N 0 0 432.388 3.805 50 5 IHBARN CCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1[C@@H](CC)N(C)C ZINC000002618759 569410476 /nfs/dbraw/zinc/41/04/76/569410476.db2.gz VLKJJCJVANOAEF-MRXNPFEDSA-N 0 0 438.529 3.869 50 5 IHBARN CC(=O)Nc1sc2c(c1C(=O)OCc1cc([N+](=O)[O-])cc3c1OCOC3)CCCC2 ZINC000002621918 569411170 /nfs/dbraw/zinc/41/11/70/569411170.db2.gz IXIMXSMRQFRRIF-UHFFFAOYSA-N 0 0 432.454 3.717 50 5 IHBARN CCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)c(C(=O)OC(C)C)n1 ZINC000002729422 569418051 /nfs/dbraw/zinc/41/80/51/569418051.db2.gz ZRBQNBYCGFSSCI-UHFFFAOYSA-N 0 0 442.428 3.801 50 5 IHBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1[N+](=O)[O-] ZINC000002849819 569423380 /nfs/dbraw/zinc/42/33/80/569423380.db2.gz DLMBJEKGFHHNFL-UHFFFAOYSA-N 0 0 441.465 3.873 50 5 IHBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000002884330 569424084 /nfs/dbraw/zinc/42/40/84/569424084.db2.gz LIGHJGLLAHJAAW-GFCCVEGCSA-N 0 0 431.514 3.924 50 5 IHBARN CC(C)(C)C(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002913325 569424705 /nfs/dbraw/zinc/42/47/05/569424705.db2.gz FCQNSHNBKDVOFL-SNVBAGLBSA-N 0 0 427.741 3.740 50 5 IHBARN Cc1ccc(-n2c(=O)c3c[nH]nc3nc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1C ZINC000002913769 569424946 /nfs/dbraw/zinc/42/49/46/569424946.db2.gz NVKGEHVVPMBNDW-UHFFFAOYSA-N 0 0 435.465 3.609 50 5 IHBARN COc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])cc1OC(F)F ZINC000029050289 569425099 /nfs/dbraw/zinc/42/50/99/569425099.db2.gz AUSRAOKYRORLGA-HNNXBMFYSA-N 0 0 443.834 3.891 50 5 IHBARN O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1ccc([N+](=O)[O-])cc1 ZINC000056949864 569428287 /nfs/dbraw/zinc/42/82/87/569428287.db2.gz FGZKAYWVIXMBHO-UHFFFAOYSA-N 0 0 439.443 3.588 50 5 IHBARN Cc1ccc(NC(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1F ZINC000057470757 569435598 /nfs/dbraw/zinc/43/55/98/569435598.db2.gz CRAFNDCJGDZYFZ-INIZCTEOSA-N 0 0 437.475 3.740 50 5 IHBARN COc1ccc(N[C@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003163947 569441053 /nfs/dbraw/zinc/44/10/53/569441053.db2.gz GXJWJLBKSOCACY-GXFFZTMASA-N 0 0 442.683 3.617 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000003278987 569443796 /nfs/dbraw/zinc/44/37/96/569443796.db2.gz OYZPZPORSWOYJR-UHFFFAOYSA-N 0 0 444.443 3.712 50 5 IHBARN CCCn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003286377 569444103 /nfs/dbraw/zinc/44/41/03/569444103.db2.gz IZJSIYPNIIMPIP-ZDUSSCGKSA-N 0 0 442.497 3.843 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1ccc(-c2ccccc2)cc1 ZINC000003358845 569447736 /nfs/dbraw/zinc/44/77/36/569447736.db2.gz GLALJZBJNYPOEA-UHFFFAOYSA-N 0 0 436.420 3.831 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-n3nncc3C(F)(F)F)cc2)ccc1Cl ZINC000058180338 569449623 /nfs/dbraw/zinc/44/96/23/569449623.db2.gz HUJDFJHEZCOBGZ-UHFFFAOYSA-N 0 0 447.782 3.649 50 5 IHBARN COC(=O)c1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc([N+](=O)[O-])c1 ZINC000003410401 569450034 /nfs/dbraw/zinc/45/00/34/569450034.db2.gz MTTUGGHAAJXCNG-UHFFFAOYSA-N 0 0 433.372 3.998 50 5 IHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C1 ZINC000003610096 569454891 /nfs/dbraw/zinc/45/48/91/569454891.db2.gz ZYABPXPHNSENOH-CYBMUJFWSA-N 0 0 437.905 3.921 50 5 IHBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000003641580 569455529 /nfs/dbraw/zinc/45/55/29/569455529.db2.gz MJXAVEFPFVFLKO-NRFANRHFSA-N 0 0 448.435 3.524 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000003959827 569457211 /nfs/dbraw/zinc/45/72/11/569457211.db2.gz KZDHWXRVPKVGAW-OAQYLSRUSA-N 0 0 429.432 3.749 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004015866 569458199 /nfs/dbraw/zinc/45/81/99/569458199.db2.gz DHEISUYQFLNNFD-FGEXJBCWSA-N 0 0 438.439 3.735 50 5 IHBARN CC(C)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)N1C(=O)c2ccccc2C1=O ZINC000004290086 569461750 /nfs/dbraw/zinc/46/17/50/569461750.db2.gz BNVNNIFBPGBAEQ-INIZCTEOSA-N 0 0 446.257 3.617 50 5 IHBARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000008435635 569464256 /nfs/dbraw/zinc/46/42/56/569464256.db2.gz VKDGBSZGTHCTJW-UHFFFAOYSA-N 0 0 427.486 3.536 50 5 IHBARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)C(=O)c1ccccc1 ZINC000008441642 569464434 /nfs/dbraw/zinc/46/44/34/569464434.db2.gz WLWUVCFDKCBNIA-CQSZACIVSA-N 0 0 444.399 3.824 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008770778 569475154 /nfs/dbraw/zinc/47/51/54/569475154.db2.gz LMWZHLNXKSVROZ-QPPBQGQZSA-N 0 0 446.507 3.951 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000039546092 569481708 /nfs/dbraw/zinc/48/17/08/569481708.db2.gz YEHTUEKZADAJCS-UHFFFAOYSA-N 0 0 437.905 3.984 50 5 IHBARN O=C(Nc1nncs1)[C@@H]1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1 ZINC000040151404 569493316 /nfs/dbraw/zinc/49/33/16/569493316.db2.gz NXUVBHYBJUUIHG-MRXNPFEDSA-N 0 0 437.481 3.532 50 5 IHBARN O=C(Nc1nncs1)[C@H]1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1 ZINC000040151403 569493324 /nfs/dbraw/zinc/49/33/24/569493324.db2.gz NXUVBHYBJUUIHG-INIZCTEOSA-N 0 0 437.481 3.532 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(Sc3n[nH]c(C(C)(C)C)n3)c([N+](=O)[O-])c2)CC1 ZINC000009112700 569502421 /nfs/dbraw/zinc/50/24/21/569502421.db2.gz XFIZOQQOGXCLGM-UHFFFAOYSA-N 0 0 439.563 3.582 50 5 IHBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000009119880 569503611 /nfs/dbraw/zinc/50/36/11/569503611.db2.gz SNKUCCNYXPHZJD-OAQYLSRUSA-N 0 0 433.468 3.795 50 5 IHBARN C[C@H](Sc1nnc2ccccn21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166898 569508951 /nfs/dbraw/zinc/50/89/51/569508951.db2.gz FZVWTUMKEIKQEO-NSHDSACASA-N 0 0 426.483 3.880 50 5 IHBARN COc1ccccc1NC(=O)c1c(N)c(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000009316670 569522261 /nfs/dbraw/zinc/52/22/61/569522261.db2.gz LDDRPWMBFIYDCM-UHFFFAOYSA-N 0 0 430.420 3.922 50 5 IHBARN Cc1cc(=O)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000009318115 569522404 /nfs/dbraw/zinc/52/24/04/569522404.db2.gz RSJBRQDPXSXAOR-UHFFFAOYSA-N 0 0 434.330 3.600 50 5 IHBARN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCCCCC1 ZINC000009356170 569525469 /nfs/dbraw/zinc/52/54/69/569525469.db2.gz OTJRQXVIQQUGNB-UHFFFAOYSA-N 0 0 447.513 3.729 50 5 IHBARN CN1C2=C(C(=O)N(c3cccc(C(F)(F)F)c3)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000009361140 569525909 /nfs/dbraw/zinc/52/59/09/569525909.db2.gz QIOZFLAOXUPHSQ-KRWDZBQOSA-N 0 0 432.358 3.611 50 5 IHBARN O=C(COc1ncnc2cc([N+](=O)[O-])ccc21)Nc1ccccc1C(=O)c1ccccc1 ZINC000009439616 569535063 /nfs/dbraw/zinc/53/50/63/569535063.db2.gz NYLFOFOIZBKLPJ-UHFFFAOYSA-N 0 0 428.404 3.787 50 5 IHBARN Cn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(Cc3ccccc3)c2c1=O ZINC000009440424 569535211 /nfs/dbraw/zinc/53/52/11/569535211.db2.gz LKQQKGIPNGSRRC-UHFFFAOYSA-N 0 0 432.465 3.550 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 ZINC000009465250 569537888 /nfs/dbraw/zinc/53/78/88/569537888.db2.gz GXTAHJFLKDLIDF-UHFFFAOYSA-N 0 0 428.257 3.684 50 5 IHBARN O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009493058 569540683 /nfs/dbraw/zinc/54/06/83/569540683.db2.gz DETYQUCUNSAGEH-INIZCTEOSA-N 0 0 434.832 3.602 50 5 IHBARN CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)nn1 ZINC000009627034 569553564 /nfs/dbraw/zinc/55/35/64/569553564.db2.gz CENRWISZEQIEIM-UHFFFAOYSA-N 0 0 446.872 3.751 50 5 IHBARN CCOc1ccc2[nH]c(SCC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCCCO4)nc2c1 ZINC000009654484 569556591 /nfs/dbraw/zinc/55/65/91/569556591.db2.gz HBAHWVXEBRDXAN-UHFFFAOYSA-N 0 0 444.469 3.762 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000009660486 569556840 /nfs/dbraw/zinc/55/68/40/569556840.db2.gz AWXUOJRADHZDFM-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc2c(c1)-c1ccccc1C2 ZINC000009662095 569557096 /nfs/dbraw/zinc/55/70/96/569557096.db2.gz WDZQVOPJXLWFGT-UHFFFAOYSA-N 0 0 432.432 3.610 50 5 IHBARN COc1cc(-c2nnc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000009666487 569557731 /nfs/dbraw/zinc/55/77/31/569557731.db2.gz AQMVMHBSMOICKW-UHFFFAOYSA-N 0 0 449.803 3.681 50 5 IHBARN COc1ccc(-n2ccnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1 ZINC000009669999 569558213 /nfs/dbraw/zinc/55/82/13/569558213.db2.gz QCEOTDWSAUBXBX-UHFFFAOYSA-N 0 0 428.470 3.837 50 5 IHBARN CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000009698562 569561265 /nfs/dbraw/zinc/56/12/65/569561265.db2.gz GKOZQEANOGAXHG-UHFFFAOYSA-N 0 0 431.514 3.758 50 5 IHBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009708305 569561917 /nfs/dbraw/zinc/56/19/17/569561917.db2.gz FJDCTVHKYBHAQC-LJQANCHMSA-N 0 0 436.493 3.515 50 5 IHBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009708330 569561919 /nfs/dbraw/zinc/56/19/19/569561919.db2.gz MDRIVGHCOZASAB-LJQANCHMSA-N 0 0 436.493 3.515 50 5 IHBARN CCNc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1[N+](=O)[O-] ZINC000009907300 569573127 /nfs/dbraw/zinc/57/31/27/569573127.db2.gz ISCZXNVQMZZDRS-UHFFFAOYSA-N 0 0 439.468 3.533 50 5 IHBARN CC1CCC(NS(=O)(=O)c2ccc(NC[C@H](O)c3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000009963602 569575814 /nfs/dbraw/zinc/57/58/14/569575814.db2.gz VXHKIUQVASJCII-GRXDXKALSA-N 0 0 433.530 3.597 50 5 IHBARN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000009090837 132302576 /nfs/dbraw/zinc/30/25/76/132302576.db2.gz XMYZHRYEZBEILD-UHFFFAOYSA-N 0 0 439.390 3.593 50 5 IHBARN Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000009429739 132316922 /nfs/dbraw/zinc/31/69/22/132316922.db2.gz RCEKPOUNOKPLAZ-UHFFFAOYSA-N 0 0 428.488 3.982 50 5 IHBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1 ZINC000009434692 132317437 /nfs/dbraw/zinc/31/74/37/132317437.db2.gz QUZGUKAJFXGBMT-UHFFFAOYSA-N 0 0 449.511 3.758 50 5 IHBARN O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1[N+](=O)[O-] ZINC000009850924 132330216 /nfs/dbraw/zinc/33/02/16/132330216.db2.gz MLGFASBTUCQOQE-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN CC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)C1CCC1 ZINC000036010286 518700743 /nfs/dbraw/zinc/70/07/43/518700743.db2.gz NMUIYIIEKYBHIX-JOCHJYFZSA-N 0 0 438.528 3.755 50 5 IHBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000021090562 519638602 /nfs/dbraw/zinc/63/86/02/519638602.db2.gz FSKVDRAKZWKHOZ-FQEVSTJZSA-N 0 0 425.832 3.981 50 5 IHBARN CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000012284761 519758480 /nfs/dbraw/zinc/75/84/80/519758480.db2.gz HRQWFZWSOXSGPM-UHFFFAOYSA-N 0 0 447.252 3.569 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1[C@@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O ZINC000021091499 519758660 /nfs/dbraw/zinc/75/86/60/519758660.db2.gz RDYFKAGHKUXPCS-SFHVURJKSA-N 0 0 448.229 3.522 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000021091645 519758743 /nfs/dbraw/zinc/75/87/43/519758743.db2.gz YQCYFHVTEUPEHW-SFHVURJKSA-N 0 0 448.229 3.522 50 5 IHBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000021325556 520368407 /nfs/dbraw/zinc/36/84/07/520368407.db2.gz LLOXSQTZCSQTMP-UHFFFAOYSA-N 0 0 445.419 3.571 50 5 IHBARN CCC[C@H](CC)CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000015905946 521072679 /nfs/dbraw/zinc/07/26/79/521072679.db2.gz GMFPTZPNVNZKBM-AWEZNQCLSA-N 0 0 445.969 3.591 50 5 IHBARN CCOC(=O)c1cc(C(=O)Nc2cc(Oc3ccc(OC)cc3)cc([N+](=O)[O-])c2)nn1C ZINC000020605971 521428548 /nfs/dbraw/zinc/42/85/48/521428548.db2.gz BNKSHELZUCHPIQ-UHFFFAOYSA-N 0 0 440.412 3.558 50 5 IHBARN CCN1C[C@@H](CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)Oc2ccccc21 ZINC000012731732 521727567 /nfs/dbraw/zinc/72/75/67/521727567.db2.gz SVOPGPQWFLKYEW-LJQANCHMSA-N 0 0 441.531 3.901 50 5 IHBARN CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020847212 523201227 /nfs/dbraw/zinc/20/12/27/523201227.db2.gz GHEKPOMBNKSMFW-UHFFFAOYSA-N 0 0 442.497 3.789 50 5 IHBARN CN1CCCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2nc3ccccc3nc21 ZINC000014329813 523801976 /nfs/dbraw/zinc/80/19/76/523801976.db2.gz JPUVLWVHZMLXBJ-UHFFFAOYSA-N 0 0 449.514 3.971 50 5 IHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]23)cc1OC ZINC000035894411 523966329 /nfs/dbraw/zinc/96/63/29/523966329.db2.gz QAKIOOFXGKYEAV-TZIWHRDSSA-N 0 0 439.512 3.502 50 5 IHBARN COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(OC)c1 ZINC000020516248 524657143 /nfs/dbraw/zinc/65/71/43/524657143.db2.gz IPKBKXPBISWHQM-UHFFFAOYSA-N 0 0 426.473 3.986 50 5 IHBARN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2C)cc1 ZINC000012462420 524686274 /nfs/dbraw/zinc/68/62/74/524686274.db2.gz GBIHKMUKWVWJJE-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc1[N+](=O)[O-] ZINC000012879740 525044033 /nfs/dbraw/zinc/04/40/33/525044033.db2.gz CARZFWIIUSPCST-UHFFFAOYSA-N 0 0 431.495 3.787 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 ZINC000016606860 525474618 /nfs/dbraw/zinc/47/46/18/525474618.db2.gz YAIHPPWNUIYDMH-QGZVFWFLSA-N 0 0 432.889 3.688 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 ZINC000016606857 525475243 /nfs/dbraw/zinc/47/52/43/525475243.db2.gz YAIHPPWNUIYDMH-KRWDZBQOSA-N 0 0 432.889 3.688 50 5 IHBARN Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)c2cccs2)cc1 ZINC000015881995 525627691 /nfs/dbraw/zinc/62/76/91/525627691.db2.gz KCLKALGLJZZLGA-IBGZPJMESA-N 0 0 430.507 3.910 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1cccc(C(=O)NCc2ccccc2)c1 ZINC000023862900 526088237 /nfs/dbraw/zinc/08/82/37/526088237.db2.gz IMOCIYVURWUOFS-UHFFFAOYSA-N 0 0 426.450 3.601 50 5 IHBARN Cc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000001868837 526354867 /nfs/dbraw/zinc/35/48/67/526354867.db2.gz WEFCVNNWMABYOU-KRWDZBQOSA-N 0 0 434.433 3.919 50 5 IHBARN O=C(OCc1nc2ccccc2c2ccccc12)c1ccccc1CN1C(=O)CNC1=O ZINC000022226725 526431555 /nfs/dbraw/zinc/43/15/55/526431555.db2.gz DAVBMPLIOWYBLL-UHFFFAOYSA-N 0 0 425.444 3.797 50 5 IHBARN O=C(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000015881986 526581177 /nfs/dbraw/zinc/58/11/77/526581177.db2.gz ZXJKIOWEBSRITK-GOSISDBHSA-N 0 0 434.857 3.786 50 5 IHBARN Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000012342275 527158101 /nfs/dbraw/zinc/15/81/01/527158101.db2.gz ANPQRRRMBMPZEL-UHFFFAOYSA-N 0 0 445.391 3.763 50 5 IHBARN O=C(Cc1ccccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000012781589 527287405 /nfs/dbraw/zinc/28/74/05/527287405.db2.gz AKSIVWWISRYKBU-UHFFFAOYSA-N 0 0 437.886 3.719 50 5 IHBARN COc1ccc(Br)cc1/C=C/C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009246725 536633507 /nfs/dbraw/zinc/63/35/07/536633507.db2.gz GEOYGOCXMXEGQO-XNWCZRBMSA-N 0 0 446.301 3.728 50 5 IHBARN Cc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 ZINC000008398245 556164758 /nfs/dbraw/zinc/16/47/58/556164758.db2.gz XVGPQNJKRHLMGR-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000097674631 556289216 /nfs/dbraw/zinc/28/92/16/556289216.db2.gz NPZOSIJQWMAQNP-SRCFVTIRSA-N 0 0 441.440 3.600 50 5 IHBARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)no1 ZINC000032774321 556336357 /nfs/dbraw/zinc/33/63/57/556336357.db2.gz IGGWGHPOKXPLCJ-NFAWXSAZSA-N 0 0 430.461 3.558 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000229959323 556412467 /nfs/dbraw/zinc/41/24/67/556412467.db2.gz BTYKVKZKPFZZEW-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(=O)N2 ZINC000004427927 556513521 /nfs/dbraw/zinc/51/35/21/556513521.db2.gz YWUHEPNEAJGDIQ-QFIPXVFZSA-N 0 0 446.419 3.995 50 5 IHBARN O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000015481609 556530220 /nfs/dbraw/zinc/53/02/20/556530220.db2.gz XWKGEUKVOHKBCU-UHFFFAOYSA-N 0 0 426.370 3.513 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CCCC[C@@H]1n1cccn1 ZINC000072307300 556562144 /nfs/dbraw/zinc/56/21/44/556562144.db2.gz OXIXZURESXHDCJ-ICSRJNTNSA-N 0 0 447.561 3.952 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Nc1cccc(Cn2ccnc2)c1 ZINC000032916268 556615094 /nfs/dbraw/zinc/61/50/94/556615094.db2.gz FHRXBKARYOKKNV-UHFFFAOYSA-N 0 0 441.513 3.758 50 5 IHBARN CCOc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc43)o2)c([N+](=O)[O-])c1 ZINC000033689966 556621733 /nfs/dbraw/zinc/62/17/33/556621733.db2.gz QVHLXHZBOOEWPR-UHFFFAOYSA-N 0 0 440.441 3.651 50 5 IHBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000016742587 556636648 /nfs/dbraw/zinc/63/66/48/556636648.db2.gz VLNFRBBLBQOUIZ-UHFFFAOYSA-N 0 0 441.535 3.872 50 5 IHBARN CN(C)c1c(Cl)cccc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000032925788 556654988 /nfs/dbraw/zinc/65/49/88/556654988.db2.gz UCNHDZDLKFZIHA-UHFFFAOYSA-N 0 0 432.893 3.846 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCCc1nc2ccccc2n1C(F)F ZINC000072313940 556694784 /nfs/dbraw/zinc/69/47/84/556694784.db2.gz GZZBYYBJZSBDSM-UHFFFAOYSA-N 0 0 446.382 3.991 50 5 IHBARN CCn1c(=O)c2cc3c(nc2nc1SCc1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3 ZINC000013752113 556724946 /nfs/dbraw/zinc/72/49/46/556724946.db2.gz IEWBJPKTHJKEOV-UHFFFAOYSA-N 0 0 426.498 3.863 50 5 IHBARN O=C1[C@H](Oc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2Br)N1C[C@@H]1CCCO1 ZINC000048251034 557051858 /nfs/dbraw/zinc/05/18/58/557051858.db2.gz VYQQJIMWPYKOMF-ZYSHUDEJSA-N 0 0 447.285 3.867 50 5 IHBARN Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017885737 557126836 /nfs/dbraw/zinc/12/68/36/557126836.db2.gz KQVZEZIPDVBIAL-BDTNDASRSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000000694115 557137125 /nfs/dbraw/zinc/13/71/25/557137125.db2.gz RQDRYFXIICQDHG-UHFFFAOYSA-N 0 0 445.523 3.863 50 5 IHBARN O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000024941422 557181438 /nfs/dbraw/zinc/18/14/38/557181438.db2.gz GBEIMTSFQCLFKE-UHFFFAOYSA-N 0 0 437.422 3.550 50 5 IHBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(C2CCCC2)c1=N)c1ccccc1 ZINC000100882418 557198222 /nfs/dbraw/zinc/19/82/22/557198222.db2.gz BFERYHIXPDTHPM-INIZCTEOSA-N 0 0 427.508 3.735 50 5 IHBARN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000018178928 557245856 /nfs/dbraw/zinc/24/58/56/557245856.db2.gz NMDCUQHAPVTSMT-BDTNDASRSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(C3CCCCC3)c2=N)cc1 ZINC000101153509 557257209 /nfs/dbraw/zinc/25/72/09/557257209.db2.gz VKGPRIMGTBLMOS-UHFFFAOYSA-N 0 0 441.535 3.872 50 5 IHBARN N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1 ZINC000101161438 557257361 /nfs/dbraw/zinc/25/73/61/557257361.db2.gz IUBSSFKBBGUYPW-UHFFFAOYSA-N 0 0 447.926 3.503 50 5 IHBARN COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000000836515 557278858 /nfs/dbraw/zinc/27/88/58/557278858.db2.gz PHSZHHDZAOROSD-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN O=C([O-])c1ccccc1C(=O)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000072190701 557339265 /nfs/dbraw/zinc/33/92/65/557339265.db2.gz GKUXNYLCULEQHX-UHFFFAOYSA-N 0 0 437.496 3.979 50 5 IHBARN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004844917 557342325 /nfs/dbraw/zinc/34/23/25/557342325.db2.gz BBSNHTAYEHBSKS-IAGOWNOFSA-N 0 0 427.567 3.511 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 ZINC000102724271 557369661 /nfs/dbraw/zinc/36/96/61/557369661.db2.gz SCCPQDAGFFQDBE-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(F)c4)c(O)c23)cc1 ZINC000103622469 557439454 /nfs/dbraw/zinc/43/94/54/557439454.db2.gz ITTYFZLFRMYERU-FPOVZHCZSA-N 0 0 430.395 3.516 50 5 IHBARN Cc1ccc(NC(=O)c2coc(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1C ZINC000034678170 557840674 /nfs/dbraw/zinc/84/06/74/557840674.db2.gz VRSWOOXYVSIVSZ-UHFFFAOYSA-N 0 0 449.511 3.770 50 5 IHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)NCC(F)(F)F ZINC000008685340 562962473 /nfs/dbraw/zinc/96/24/73/562962473.db2.gz XKBZINFSVGRRSB-UHFFFAOYSA-N 0 0 445.781 3.696 50 5 IHBARN COc1cc([N+](=O)[O-])cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc43)c(=O)oc21 ZINC000001073091 568657774 /nfs/dbraw/zinc/65/77/74/568657774.db2.gz LZGYKIGMHGJIFW-UHFFFAOYSA-N 0 0 435.436 3.780 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000001116607 568659659 /nfs/dbraw/zinc/65/96/59/568659659.db2.gz ARCODAFOHALTDU-UHFFFAOYSA-N 0 0 437.905 3.921 50 5 IHBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000001152596 568662434 /nfs/dbraw/zinc/66/24/34/568662434.db2.gz HDVQOIFKYIETAP-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN CCOc1cc(C=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001205396 568737000 /nfs/dbraw/zinc/73/70/00/568737000.db2.gz JOOSZYGCFOJAEZ-UHFFFAOYSA-N 0 0 427.194 3.990 50 5 IHBARN CC(C)CN(C[C@H](O)c1ccc(F)cc1)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000084544212 568798648 /nfs/dbraw/zinc/79/86/48/568798648.db2.gz WRWNRIYHRSSFNE-SFHVURJKSA-N 0 0 446.447 3.926 50 5 IHBARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000006173603 568850818 /nfs/dbraw/zinc/85/08/18/568850818.db2.gz VFEPDMNFSDESNF-SEJMYLSOSA-N 0 0 443.437 3.770 50 5 IHBARN COc1ccc2[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)nc2c1 ZINC000016044505 568868699 /nfs/dbraw/zinc/86/86/99/568868699.db2.gz WOHGJWTYZIFTHW-UHFFFAOYSA-N 0 0 437.275 3.973 50 5 IHBARN O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000016319399 568876845 /nfs/dbraw/zinc/87/68/45/568876845.db2.gz QKVQZYIBRKQYAR-UHFFFAOYSA-N 0 0 435.736 3.906 50 5 IHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000089365282 568921189 /nfs/dbraw/zinc/92/11/89/568921189.db2.gz IMCHNDUEWRILKC-UHFFFAOYSA-N 0 0 442.449 3.648 50 5 IHBARN CC(=O)N1N=C(c2cccnc2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819771 568966733 /nfs/dbraw/zinc/96/67/33/568966733.db2.gz HAYMCAHSVYWJKJ-NRFANRHFSA-N 0 0 449.379 3.929 50 5 IHBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000064819776 568966763 /nfs/dbraw/zinc/96/67/63/568966763.db2.gz HYKJVQFLSXKINO-OAQYLSRUSA-N 0 0 449.379 3.929 50 5 IHBARN C[C@@H]1CN(c2ccc(NC(=O)Cn3ccc4cc([N+](=O)[O-])ccc43)cc2F)C[C@H](C)O1 ZINC000065490877 569138697 /nfs/dbraw/zinc/13/86/97/569138697.db2.gz UHSHRXTZPHFIJE-GASCZTMLSA-N 0 0 426.448 3.941 50 5 IHBARN CCc1ccc(C(=O)N2CCN(Cc3ccc(Br)c([N+](=O)[O-])c3)CC2)cc1 ZINC000170591345 569140898 /nfs/dbraw/zinc/14/08/98/569140898.db2.gz RXNRFCBRVJFFIO-UHFFFAOYSA-N 0 0 432.318 3.878 50 5 IHBARN COc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000009908660 569150494 /nfs/dbraw/zinc/15/04/94/569150494.db2.gz XHANHHYQIZMAMG-SNVBAGLBSA-N 0 0 426.256 3.517 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009955237 569151140 /nfs/dbraw/zinc/15/11/40/569151140.db2.gz LBFIYEYJWNOVFK-UHFFFAOYSA-N 0 0 425.894 3.839 50 5 IHBARN COc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1N1CCCC1=O ZINC000014348699 569158729 /nfs/dbraw/zinc/15/87/29/569158729.db2.gz LWKOQLFDQGDGPJ-UHFFFAOYSA-N 0 0 441.487 3.929 50 5 IHBARN COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000016992187 569169574 /nfs/dbraw/zinc/16/95/74/569169574.db2.gz GBVLBASOWWOZKZ-UHFFFAOYSA-N 0 0 433.511 3.556 50 5 IHBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000017094409 569172924 /nfs/dbraw/zinc/17/29/24/569172924.db2.gz DDVFRMLKRNJZMB-UHFFFAOYSA-N 0 0 425.466 3.885 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H](CO)c1cccc(Cl)c1 ZINC000170633615 569173897 /nfs/dbraw/zinc/17/38/97/569173897.db2.gz SYSPORSMEUBUOX-GOSISDBHSA-N 0 0 439.921 3.568 50 5 IHBARN Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)cc1I ZINC000002857017 569186560 /nfs/dbraw/zinc/18/65/60/569186560.db2.gz OOUVBCCTUCRLNT-UHFFFAOYSA-N 0 0 426.210 3.834 50 5 IHBARN COc1ccc(Oc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H](C)C3)ncn2)cc1 ZINC000037623589 569203270 /nfs/dbraw/zinc/20/32/70/569203270.db2.gz HFQQXBLRFUOGOY-INIZCTEOSA-N 0 0 449.467 3.537 50 5 IHBARN COc1ccccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)ncn1 ZINC000037623465 569203312 /nfs/dbraw/zinc/20/33/12/569203312.db2.gz BOPFCHOLYKFEDT-MRXNPFEDSA-N 0 0 449.467 3.537 50 5 IHBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3C[C@@H]3CCCO3)c2=O)cc1 ZINC000002256623 569217007 /nfs/dbraw/zinc/21/70/07/569217007.db2.gz KASUJASNQXAQSK-SFHVURJKSA-N 0 0 425.492 3.830 50 5 IHBARN Cc1c2cc(Cl)c(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2oc(=O)c1C[C@H](C)O ZINC000002321566 569274215 /nfs/dbraw/zinc/27/42/15/569274215.db2.gz FNCROCYTQOOKLG-NSHDSACASA-N 0 0 446.843 3.604 50 5 IHBARN Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000002357234 569285968 /nfs/dbraw/zinc/28/59/68/569285968.db2.gz UEWOWSJSZZSLCV-UHFFFAOYSA-N 0 0 443.463 3.706 50 5 IHBARN CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009327599 569295539 /nfs/dbraw/zinc/29/55/39/569295539.db2.gz SOLZEMYGWZQPHB-UHFFFAOYSA-N 0 0 427.486 3.688 50 5 IHBARN C[C@H](NC(=O)Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)c1ccccc1 ZINC000009360849 569295837 /nfs/dbraw/zinc/29/58/37/569295837.db2.gz ZJUYODVCEGAIGM-INIZCTEOSA-N 0 0 428.448 3.849 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009434563 569296204 /nfs/dbraw/zinc/29/62/04/569296204.db2.gz XDMLNSCEANNXNH-UHFFFAOYSA-N 0 0 441.893 3.540 50 5 IHBARN CC(C)(C)CNc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000009891930 569298276 /nfs/dbraw/zinc/29/82/76/569298276.db2.gz AIADQSQEMROWLL-UHFFFAOYSA-N 0 0 432.546 3.564 50 5 IHBARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)CC1=O ZINC000010461907 569300276 /nfs/dbraw/zinc/30/02/76/569300276.db2.gz SQGNKWNOMCHVLD-QGZVFWFLSA-N 0 0 438.484 3.743 50 5 IHBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)Nc5ccccc5)nnc3n2n1)CCCC4 ZINC000002426823 569302671 /nfs/dbraw/zinc/30/26/71/569302671.db2.gz UPXVRTFRBKHMRC-UHFFFAOYSA-N 0 0 449.565 3.905 50 5 IHBARN COC(=O)C1=C(N)Oc2c3ccccc3sc(=O)c2[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000012950519 569305231 /nfs/dbraw/zinc/30/52/31/569305231.db2.gz ZWMYPYRZVMVGFD-CQSZACIVSA-N 0 0 444.852 3.691 50 5 IHBARN COC(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc([N+](=O)[O-])c1 ZINC000012996307 569305985 /nfs/dbraw/zinc/30/59/85/569305985.db2.gz QTEXNRWAOQZULX-SFHVURJKSA-N 0 0 426.425 3.520 50 5 IHBARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000095352100 569362177 /nfs/dbraw/zinc/36/21/77/569362177.db2.gz SVWBWUIYMUELKZ-ZDUSSCGKSA-N 0 0 448.405 3.942 50 5 IHBARN Cc1cc(S(=O)(=O)N[C@@H](C)c2noc(-c3ccc(Cl)cc3)n2)cc([N+](=O)[O-])c1F ZINC000095443896 569366854 /nfs/dbraw/zinc/36/68/54/569366854.db2.gz JIVNUFLIZLEZKK-JTQLQIEISA-N 0 0 440.840 3.785 50 5 IHBARN CCn1ccc(=O)c(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000095452971 569368020 /nfs/dbraw/zinc/36/80/20/569368020.db2.gz PIGCKAORMJSOFU-UHFFFAOYSA-N 0 0 438.406 3.650 50 5 IHBARN Cc1cc(C(=O)Oc2cccc(NC3=NS(=O)(=O)c4ccccc43)c2)ccc1[N+](=O)[O-] ZINC000095481971 569374252 /nfs/dbraw/zinc/37/42/52/569374252.db2.gz FCTXIDUBNPOZEZ-UHFFFAOYSA-N 0 0 437.433 3.683 50 5 IHBARN Cn1nnc2cc(C(=O)O[C@@H](c3ccc(Br)cc3)C(C)(C)[N+](=O)[O-])ccc21 ZINC000096013376 569380195 /nfs/dbraw/zinc/38/01/95/569380195.db2.gz CTKOIQLFQYQDCW-INIZCTEOSA-N 0 0 433.262 3.684 50 5 IHBARN CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096277027 569388764 /nfs/dbraw/zinc/38/87/64/569388764.db2.gz FTAZQZLJYWGYKM-UHFFFAOYSA-N 0 0 438.484 3.889 50 5 IHBARN CCC(=O)N1CCN(c2nc(CC(C)C)nc(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317948 569393603 /nfs/dbraw/zinc/39/36/03/569393603.db2.gz PXQTYLURCBAMSQ-UHFFFAOYSA-N 0 0 439.560 3.795 50 5 IHBARN CCc1nc(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317939 569393666 /nfs/dbraw/zinc/39/36/66/569393666.db2.gz FGILUPJYNWQFIF-UHFFFAOYSA-N 0 0 437.544 3.720 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1[N+](=O)[O-] ZINC000002879455 569423868 /nfs/dbraw/zinc/42/38/68/569423868.db2.gz PBAQSAPXWYZOEW-UHFFFAOYSA-N 0 0 434.905 3.984 50 5 IHBARN CCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002905409 569424451 /nfs/dbraw/zinc/42/44/51/569424451.db2.gz DDIMBUJODYFJSU-GFCCVEGCSA-N 0 0 443.740 3.502 50 5 IHBARN COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226990470 569430434 /nfs/dbraw/zinc/43/04/34/569430434.db2.gz GFEQTTSYRQKZLP-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000227088405 569431417 /nfs/dbraw/zinc/43/14/17/569431417.db2.gz MXBNLMMPMIDQOU-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 ZINC000227144239 569431597 /nfs/dbraw/zinc/43/15/97/569431597.db2.gz DCFDIKQPBLEYAA-NRFANRHFSA-N 0 0 446.500 3.749 50 5 IHBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000057364218 569432155 /nfs/dbraw/zinc/43/21/55/569432155.db2.gz PKOPDWLLFJPHBE-UHFFFAOYSA-N 0 0 444.491 3.587 50 5 IHBARN O=C(Oc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1)c1cccc([N+](=O)[O-])c1 ZINC000002979315 569433412 /nfs/dbraw/zinc/43/34/12/569433412.db2.gz CKTBLNYLALEPRF-QGZVFWFLSA-N 0 0 445.431 3.806 50 5 IHBARN O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1 ZINC000002999289 569434976 /nfs/dbraw/zinc/43/49/76/569434976.db2.gz BPFJHRRQFANRJG-MDZDMXLPSA-N 0 0 441.494 3.829 50 5 IHBARN O=C(Cc1ccccc1)N[C@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003018970 569435308 /nfs/dbraw/zinc/43/53/08/569435308.db2.gz MQZULCAYPYRPHZ-OAHLLOKOSA-N 0 0 448.646 3.937 50 5 IHBARN C[C@H](C(=O)Nc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524838 569439091 /nfs/dbraw/zinc/43/90/91/569439091.db2.gz VEMKRQBFTYJPMS-OAHLLOKOSA-N 0 0 439.903 3.946 50 5 IHBARN C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057653000 569440659 /nfs/dbraw/zinc/44/06/59/569440659.db2.gz XMCNUHFIQVMNJU-OAHLLOKOSA-N 0 0 439.903 3.946 50 5 IHBARN CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000003196785 569441531 /nfs/dbraw/zinc/44/15/31/569441531.db2.gz RSYLTRYQIOFOGL-UHFFFAOYSA-N 0 0 444.399 3.803 50 5 IHBARN COc1cc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c([N+](=O)[O-])cc1OC ZINC000003365322 569448108 /nfs/dbraw/zinc/44/81/08/569448108.db2.gz IEDXRIDWKPOGBS-UHFFFAOYSA-N 0 0 430.457 3.596 50 5 IHBARN Cc1cn(C[C@H](O)COc2ccc(Cl)cc2Cl)c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000058202009 569450346 /nfs/dbraw/zinc/45/03/46/569450346.db2.gz FFYHPQBILYFJEC-INIZCTEOSA-N 0 0 438.267 3.602 50 5 IHBARN CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1OCC ZINC000003441674 569451262 /nfs/dbraw/zinc/45/12/62/569451262.db2.gz MOPIAVVHEVKTQN-CYBMUJFWSA-N 0 0 432.429 3.585 50 5 IHBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000031178579 569454474 /nfs/dbraw/zinc/45/44/74/569454474.db2.gz FCVVMWSBSCOZET-UHFFFAOYSA-N 0 0 449.457 3.920 50 5 IHBARN O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000003878189 569456798 /nfs/dbraw/zinc/45/67/98/569456798.db2.gz BNKNYFLUYLEVBM-UHFFFAOYSA-N 0 0 429.376 3.541 50 5 IHBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccco1 ZINC000003877958 569456804 /nfs/dbraw/zinc/45/68/04/569456804.db2.gz NCVNWUZYWVPJNU-LBPRGKRZSA-N 0 0 437.692 3.601 50 5 IHBARN Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000004157004 569460510 /nfs/dbraw/zinc/46/05/10/569460510.db2.gz HREUITVFBQUKJS-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000008455298 569464983 /nfs/dbraw/zinc/46/49/83/569464983.db2.gz WDDIVRPRFZFAGX-UHFFFAOYSA-N 0 0 436.472 3.807 50 5 IHBARN O=C(OCCS[C@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccc(Cl)cc1 ZINC000008648521 569469581 /nfs/dbraw/zinc/46/95/81/569469581.db2.gz GTJCSGRRRAQZGG-HNNXBMFYSA-N 0 0 427.887 3.667 50 5 IHBARN COc1ccc(CCN(C)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000008861208 569479997 /nfs/dbraw/zinc/47/99/97/569479997.db2.gz GEAXMGMRCDNZAJ-UHFFFAOYSA-N 0 0 448.419 3.584 50 5 IHBARN O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC(c2nc3ccccc3s2)CC1 ZINC000039969258 569482069 /nfs/dbraw/zinc/48/20/69/569482069.db2.gz PHMGNRIIETYYPA-UHFFFAOYSA-N 0 0 438.465 3.519 50 5 IHBARN O=C(c1ccccc1OC(F)F)N1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000040051260 569484445 /nfs/dbraw/zinc/48/44/45/569484445.db2.gz OVNOSVAQVDMRDT-UHFFFAOYSA-N 0 0 428.395 3.707 50 5 IHBARN O=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C[C@@H]1CCCO1 ZINC000040127416 569489682 /nfs/dbraw/zinc/48/96/82/569489682.db2.gz RKTWYHJDEITGAI-KRWDZBQOSA-N 0 0 427.482 3.655 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2ccc(NC)nc2)c([N+](=O)[O-])c1 ZINC000040135246 569490594 /nfs/dbraw/zinc/49/05/94/569490594.db2.gz XTEQBQKVDFRBFB-UHFFFAOYSA-N 0 0 427.486 3.990 50 5 IHBARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N)c([N+](=O)[O-])c1 ZINC000009129241 569505714 /nfs/dbraw/zinc/50/57/14/569505714.db2.gz FLPKZHZTKVXZJA-INIZCTEOSA-N 0 0 425.272 3.877 50 5 IHBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4ccccc4)n23)C1 ZINC000009347736 569524307 /nfs/dbraw/zinc/52/43/07/569524307.db2.gz XRGALRUTLHXNFJ-LBPRGKRZSA-N 0 0 449.565 3.842 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000009367584 569526500 /nfs/dbraw/zinc/52/65/00/569526500.db2.gz IQDYCUBWFYTYQL-HUUCEWRRSA-N 0 0 447.513 3.522 50 5 IHBARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000009415360 569532198 /nfs/dbraw/zinc/53/21/98/569532198.db2.gz NUMXVZDGMDLILD-OAHLLOKOSA-N 0 0 430.486 3.573 50 5 IHBARN CCc1ccc(NC(=O)[C@H](C)Oc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1 ZINC000009724011 569563670 /nfs/dbraw/zinc/56/36/70/569563670.db2.gz JWNKSXJXRUCJCQ-HNNXBMFYSA-N 0 0 449.529 3.594 50 5 IHBARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)CC1=O ZINC000010462126 569582488 /nfs/dbraw/zinc/58/24/88/569582488.db2.gz HQOGHDWSLLVOAL-KRWDZBQOSA-N 0 0 438.484 3.743 50 5 IHBARN Cc1cccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000003662625 132267065 /nfs/dbraw/zinc/26/70/65/132267065.db2.gz DORLCGWMARUPFU-NRFANRHFSA-N 0 0 444.447 3.900 50 5 IHBARN O=C(c1cc2c(s1)c1ccccc1oc2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004765856 132273772 /nfs/dbraw/zinc/27/37/72/132273772.db2.gz NPNMAMMWLCAMFA-UHFFFAOYSA-N 0 0 435.461 3.878 50 5 IHBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000006444529 132277345 /nfs/dbraw/zinc/27/73/45/132277345.db2.gz IPEAXLJPXNVMJD-UHFFFAOYSA-N 0 0 445.317 3.894 50 5 IHBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000008385466 132281079 /nfs/dbraw/zinc/28/10/79/132281079.db2.gz JBPZHTSUHUFHRY-UHFFFAOYSA-N 0 0 431.901 3.912 50 5 IHBARN O=C(c1c(F)cccc1F)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000008426407 132281651 /nfs/dbraw/zinc/28/16/51/132281651.db2.gz IZOTVKGGGALKLL-UHFFFAOYSA-N 0 0 448.445 3.965 50 5 IHBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000008626530 132288889 /nfs/dbraw/zinc/28/88/89/132288889.db2.gz JYGUKDMULXZTLD-UHFFFAOYSA-N 0 0 449.838 3.778 50 5 IHBARN COc1ccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000009285253 132312455 /nfs/dbraw/zinc/31/24/55/132312455.db2.gz NEKHYTPBPUYEPD-UHFFFAOYSA-N 0 0 437.418 3.904 50 5 IHBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000009601738 132323038 /nfs/dbraw/zinc/32/30/38/132323038.db2.gz KPAMSKSRVOVSBW-DHZHZOJOSA-N 0 0 431.496 3.759 50 5 IHBARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035894636 519741136 /nfs/dbraw/zinc/74/11/36/519741136.db2.gz VKHFUFCNHQQLQA-RBBKRZOGSA-N 0 0 442.947 3.888 50 5 IHBARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000021091641 519758720 /nfs/dbraw/zinc/75/87/20/519758720.db2.gz YQCYFHVTEUPEHW-GOSISDBHSA-N 0 0 448.229 3.522 50 5 IHBARN CC1CCN(c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])CC1 ZINC000012311902 521040990 /nfs/dbraw/zinc/04/09/90/521040990.db2.gz KIEBDDNOSGPSEV-UHFFFAOYSA-N 0 0 427.413 3.779 50 5 IHBARN CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)no1 ZINC000020442491 521440286 /nfs/dbraw/zinc/44/02/86/521440286.db2.gz HKCAKRKEEORCRK-UHFFFAOYSA-N 0 0 434.412 3.546 50 5 IHBARN CCc1nc2sc(C)c(C)c2c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035866861 522533962 /nfs/dbraw/zinc/53/39/62/522533962.db2.gz TUWMPGHKMAMWMY-UHFFFAOYSA-N 0 0 425.514 3.741 50 5 IHBARN CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000020602692 523688938 /nfs/dbraw/zinc/68/89/38/523688938.db2.gz HJKKAKOOIMIKRK-UHFFFAOYSA-N 0 0 428.514 3.553 50 5 IHBARN COc1cccc([C@@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N(C)C)c1 ZINC000012527285 524095649 /nfs/dbraw/zinc/09/56/49/524095649.db2.gz VALWEIXRADYQRC-XMMPIXPASA-N 0 0 429.520 3.582 50 5 IHBARN C[C@H]1CCCN(S(=O)(=O)c2cc3c(=O)nc4ccc(Cl)cn4c3cc2Cl)C1 ZINC000012417777 524100756 /nfs/dbraw/zinc/10/07/56/524100756.db2.gz XNBGJMMGQKLYIF-NSHDSACASA-N 0 0 426.325 3.575 50 5 IHBARN COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc21 ZINC000012345035 524188936 /nfs/dbraw/zinc/18/89/36/524188936.db2.gz WCOSWLWYHQUJMX-UHFFFAOYSA-N 0 0 432.889 3.829 50 5 IHBARN COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000012275579 524477878 /nfs/dbraw/zinc/47/78/78/524477878.db2.gz HGUGBSIFEMXEDO-UHFFFAOYSA-N 0 0 446.416 3.658 50 5 IHBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCCC(C)C)[C@@H]3C2)cc1 ZINC000035894896 524966016 /nfs/dbraw/zinc/96/60/16/524966016.db2.gz ZXUAVKCNRFVRQU-UPVQGACJSA-N 0 0 436.556 3.933 50 5 IHBARN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000020568076 525271344 /nfs/dbraw/zinc/27/13/44/525271344.db2.gz ODOICWZWEMGPAQ-UHFFFAOYSA-N 0 0 425.466 3.885 50 5 IHBARN Cc1ccc(-c2nn(C[C@@H](O)COc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc32)cc1 ZINC000012745519 525842080 /nfs/dbraw/zinc/84/20/80/525842080.db2.gz IBXYFSAJNXDYHO-LJQANCHMSA-N 0 0 431.448 3.720 50 5 IHBARN C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012750896 526015386 /nfs/dbraw/zinc/01/53/86/526015386.db2.gz GGBFDTIEIXMGQR-MWLCHTKSSA-N 0 0 443.938 3.810 50 5 IHBARN C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012522174 526098103 /nfs/dbraw/zinc/09/81/03/526098103.db2.gz YPXBPRXCWWLHOT-LSDHHAIUSA-N 0 0 434.899 3.775 50 5 IHBARN Cc1nn(Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)CC3)cc2)c(C)c1[N+](=O)[O-] ZINC000016281754 526288503 /nfs/dbraw/zinc/28/85/03/526288503.db2.gz IQIDPTLXHAZAGN-UHFFFAOYSA-N 0 0 433.512 3.727 50 5 IHBARN O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012869193 526596230 /nfs/dbraw/zinc/59/62/30/526596230.db2.gz YRCLJDZWUADSKT-UHFFFAOYSA-N 0 0 431.514 3.731 50 5 IHBARN O=C(NCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035870304 526737592 /nfs/dbraw/zinc/73/75/92/526737592.db2.gz ZUALGLUEYHSBAG-UKILVPOCSA-N 0 0 442.519 3.779 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000018068580 527260328 /nfs/dbraw/zinc/26/03/28/527260328.db2.gz CQLWCUKHRZSMSZ-HDICACEKSA-N 0 0 442.432 3.757 50 5 IHBARN O=c1[nH]nc(Sc2ncc(Br)cc2[N+](=O)[O-])n1-c1ccc(Cl)cc1 ZINC000012370007 527327436 /nfs/dbraw/zinc/32/74/36/527327436.db2.gz XAXYGPJSGHBIKI-UHFFFAOYSA-N 0 0 428.655 3.843 50 5 IHBARN O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c(ccc3ccccc32)o1 ZINC000020503027 527477446 /nfs/dbraw/zinc/47/74/46/527477446.db2.gz DWDNPNQFRUBERB-UHFFFAOYSA-N 0 0 428.488 3.993 50 5 IHBARN O=c1ccc2ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])cc2o1 ZINC000012533571 527488835 /nfs/dbraw/zinc/48/88/35/527488835.db2.gz NABQTXODTPDRKU-UHFFFAOYSA-N 0 0 430.438 3.668 50 5 IHBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CNC(=O)OCc4ccccc4)cc3oc12 ZINC000013577141 556526807 /nfs/dbraw/zinc/52/68/07/556526807.db2.gz LBYXNIWATRUNJX-UHFFFAOYSA-N 0 0 433.416 3.792 50 5 IHBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCn1ccnc1)C3=O ZINC000015838131 556556087 /nfs/dbraw/zinc/55/60/87/556556087.db2.gz MHOGZIICVDLZIW-NRFANRHFSA-N 0 0 444.447 3.842 50 5 IHBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)C[C@@H]2COc3ccccc3O2)CC1 ZINC000032966880 556587662 /nfs/dbraw/zinc/58/76/62/556587662.db2.gz YAZMVBSCACDUMQ-GOSISDBHSA-N 0 0 425.485 3.743 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000016267018 556595636 /nfs/dbraw/zinc/59/56/36/556595636.db2.gz QAKISYTXSALCGF-UHFFFAOYSA-N 0 0 435.524 3.928 50 5 IHBARN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100558870 556617441 /nfs/dbraw/zinc/61/74/41/556617441.db2.gz ILTXKNHWZXTCFB-FKBYEOEOSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)c([N+](=O)[O-])cc1C ZINC000033655019 556618606 /nfs/dbraw/zinc/61/86/06/556618606.db2.gz PVFRBPXWYTVBHK-UHFFFAOYSA-N 0 0 432.893 3.568 50 5 IHBARN CC1=NN(C(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)[C@@](O)(C(F)F)C1 ZINC000033806771 556636692 /nfs/dbraw/zinc/63/66/92/556636692.db2.gz GZQJYEWNHNCSLN-KRWDZBQOSA-N 0 0 429.763 3.596 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccco2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017057154 556654678 /nfs/dbraw/zinc/65/46/78/556654678.db2.gz VRQIOTWNTSFMEU-CGYQNGNCSA-N 0 0 435.411 3.703 50 5 IHBARN COC(=O)C1(C(=O)OC)[C@H](/C=C/c2cccc([N+](=O)[O-])c2)[C@@]1(C)C(=O)c1ccc(C)cc1 ZINC000013514131 556666775 /nfs/dbraw/zinc/66/67/75/556666775.db2.gz FQXIZKVQUHAIJM-NVPSQMSFSA-N 0 0 437.448 3.768 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000248230558 556676468 /nfs/dbraw/zinc/67/64/68/556676468.db2.gz AGYXVVSRSPFRSQ-NCYKPQTJSA-N 0 0 445.475 3.725 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000136571801 556820008 /nfs/dbraw/zinc/82/00/08/556820008.db2.gz JZKWMYLBDZSCOC-FDFHNCONSA-N 0 0 429.432 3.642 50 5 IHBARN Cc1nccn1-c1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)ccn1 ZINC000048354891 557073653 /nfs/dbraw/zinc/07/36/53/557073653.db2.gz KLHMLUMIKKTOBF-UHFFFAOYSA-N 0 0 434.500 3.650 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)NCc1ccccc1 ZINC000014921007 557121052 /nfs/dbraw/zinc/12/10/52/557121052.db2.gz KOJDEAPQIQBGJB-UHFFFAOYSA-N 0 0 425.466 3.634 50 5 IHBARN O=C(Nc1ccc(F)cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000727070 557150923 /nfs/dbraw/zinc/15/09/23/557150923.db2.gz STCDBMAPUZBROM-FQEVSTJZSA-N 0 0 433.395 3.580 50 5 IHBARN COc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1[N+](=O)[O-] ZINC000024831947 557166033 /nfs/dbraw/zinc/16/60/33/557166033.db2.gz CWAVQECVEPUKAP-UHFFFAOYSA-N 0 0 425.420 3.980 50 5 IHBARN COc1ccc2c(c1)CCCN2C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000024875208 557174612 /nfs/dbraw/zinc/17/46/12/557174612.db2.gz QKZPDPGGRYQXMM-FQEVSTJZSA-N 0 0 445.903 3.991 50 5 IHBARN C[C@@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(C2CCCC2)c1=N)c1ccccc1 ZINC000100882421 557198315 /nfs/dbraw/zinc/19/83/15/557198315.db2.gz BFERYHIXPDTHPM-MRXNPFEDSA-N 0 0 427.508 3.735 50 5 IHBARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000101084028 557228061 /nfs/dbraw/zinc/22/80/61/557228061.db2.gz ZGJQSPINOPAOTC-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000000835163 557331617 /nfs/dbraw/zinc/33/16/17/557331617.db2.gz OOOTZLAJWAGVLN-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000023588037 557367132 /nfs/dbraw/zinc/36/71/32/557367132.db2.gz QTBSHGCHLQKMDS-UHFFFAOYSA-N 0 0 430.417 3.598 50 5 IHBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102782123 557387619 /nfs/dbraw/zinc/38/76/19/557387619.db2.gz QJGHWKONONPYJD-BGYRXZFFSA-N 0 0 434.496 3.601 50 5 IHBARN Nn1c(Cc2cccc3ccccc32)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000033516667 557403680 /nfs/dbraw/zinc/40/36/80/557403680.db2.gz NHDRGUINDIWVPG-UHFFFAOYSA-N 0 0 449.492 3.803 50 5 IHBARN CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)S(=O)(=O)c1ccc(C)cc1 ZINC000103081698 557418424 /nfs/dbraw/zinc/41/84/24/557418424.db2.gz FSEJJSDJMBNAEO-UHFFFAOYSA-N 0 0 444.513 3.987 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)cc1Br ZINC000000881818 557851351 /nfs/dbraw/zinc/85/13/51/557851351.db2.gz FMQARTRDMUMYDZ-UHFFFAOYSA-N 0 0 428.239 3.632 50 5 IHBARN Cc1cc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)ccc1[N+](=O)[O-] ZINC000000960093 568646812 /nfs/dbraw/zinc/64/68/12/568646812.db2.gz KGGUTYPDDHOCNB-UHFFFAOYSA-N 0 0 430.416 3.961 50 5 IHBARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1 ZINC000000971823 568647331 /nfs/dbraw/zinc/64/73/31/568647331.db2.gz LOMJLBFVWCQLKS-CQSZACIVSA-N 0 0 444.399 3.824 50 5 IHBARN Cc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000975931 568647347 /nfs/dbraw/zinc/64/73/47/568647347.db2.gz PHCDDYGCLRBCKK-QGZVFWFLSA-N 0 0 445.273 3.932 50 5 IHBARN CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1 ZINC000001020861 568653004 /nfs/dbraw/zinc/65/30/04/568653004.db2.gz IBVQADBLCWCPMH-UHFFFAOYSA-N 0 0 429.388 3.850 50 5 IHBARN Cc1csc2c1ncnc2N1CCN(C(=S)Nc2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000001027177 568653010 /nfs/dbraw/zinc/65/30/10/568653010.db2.gz MVUTYNPWTXPDMO-UHFFFAOYSA-N 0 0 428.543 3.735 50 5 IHBARN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000001061874 568655551 /nfs/dbraw/zinc/65/55/51/568655551.db2.gz USSXEFYTIVXQQH-UHFFFAOYSA-N 0 0 427.486 3.824 50 5 IHBARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000001062312 568656042 /nfs/dbraw/zinc/65/60/42/568656042.db2.gz DIRRWUSLDBXNFR-FGEXJBCWSA-N 0 0 440.455 3.870 50 5 IHBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)cc1 ZINC000001152656 568662421 /nfs/dbraw/zinc/66/24/21/568662421.db2.gz ZTYWDVCYKPAJGB-UHFFFAOYSA-N 0 0 443.456 3.876 50 5 IHBARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1 ZINC000001156845 568662537 /nfs/dbraw/zinc/66/25/37/568662537.db2.gz YIWOMUFCFYNYMC-SFHVURJKSA-N 0 0 446.847 3.532 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 ZINC000001165202 568664930 /nfs/dbraw/zinc/66/49/30/568664930.db2.gz VIOVTRKSJJCURR-UHFFFAOYSA-N 0 0 437.905 3.921 50 5 IHBARN COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 ZINC000015165454 568731920 /nfs/dbraw/zinc/73/19/20/568731920.db2.gz HBTBOVYYIOEOBM-UHFFFAOYSA-N 0 0 448.497 3.667 50 5 IHBARN Cc1ccc(Nc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(C)n2)cc1 ZINC000015838332 568844299 /nfs/dbraw/zinc/84/42/99/568844299.db2.gz IDUBQMVXNRYPGE-UHFFFAOYSA-N 0 0 432.484 3.708 50 5 IHBARN CC1CCC(NS(=O)(=O)c2ccc(NCc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1 ZINC000016046233 568867977 /nfs/dbraw/zinc/86/79/77/568867977.db2.gz WHDXROBHXUIZHO-UHFFFAOYSA-N 0 0 447.513 3.793 50 5 IHBARN CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000016286051 568875437 /nfs/dbraw/zinc/87/54/37/568875437.db2.gz OMDXZUKVSCBKBV-UHFFFAOYSA-N 0 0 437.283 3.542 50 5 IHBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncc([N+](=O)[O-])c(NC2CC2)n1 ZINC000026703236 568908012 /nfs/dbraw/zinc/90/80/12/568908012.db2.gz HKZWNCVNBKQDQD-UHFFFAOYSA-N 0 0 444.801 3.706 50 5 IHBARN CCCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001890897 568917802 /nfs/dbraw/zinc/91/78/02/568917802.db2.gz QSOCGTBYEFYVQW-QPPBQGQZSA-N 0 0 446.507 3.951 50 5 IHBARN CCOC(=O)[C@@H](C)Oc1cc(O[C@@H](C)C(=O)OCC)c2c(c1)oc(=O)c1ccccc12 ZINC000000627674 568924333 /nfs/dbraw/zinc/92/43/33/568924333.db2.gz ZKSQWJAJUIHRCI-KGLIPLIRSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN CCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(c1)oc(=O)c1ccccc12 ZINC000000627679 568924404 /nfs/dbraw/zinc/92/44/04/568924404.db2.gz ZKSQWJAJUIHRCI-ZIAGYGMSSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000064819773 568966843 /nfs/dbraw/zinc/96/68/43/568966843.db2.gz UMLSNYPKMJPIFJ-NRFANRHFSA-N 0 0 449.379 3.929 50 5 IHBARN O=C(NCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169681565 568992460 /nfs/dbraw/zinc/99/24/60/568992460.db2.gz ZUALGLUEYHSBAG-NOZRDPDXSA-N 0 0 442.519 3.779 50 5 IHBARN CCS[C@H]1CC[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1 ZINC000170595094 569141441 /nfs/dbraw/zinc/14/14/41/569141441.db2.gz XWBQMZJJOXQENO-MNOVXSKESA-N 0 0 434.299 3.946 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(c2ccccc2Cl)CC1 ZINC000240412645 569145216 /nfs/dbraw/zinc/14/52/16/569145216.db2.gz FNNUOFUGPNUQCT-OAHLLOKOSA-N 0 0 432.908 3.796 50 5 IHBARN CC(C)[C@H](C)NC(=O)c1ccccc1N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037276833 569145391 /nfs/dbraw/zinc/14/53/91/569145391.db2.gz HYNPLVUWOSWVNX-KRWDZBQOSA-N 0 0 438.528 3.768 50 5 IHBARN COc1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1 ZINC000016728975 569160487 /nfs/dbraw/zinc/16/04/87/569160487.db2.gz WPWYHXHYQLZIDM-XDHOZWIPSA-N 0 0 446.444 3.543 50 5 IHBARN Cc1ccnc([C@@H](Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])C2CC2)n1 ZINC000089701898 569161807 /nfs/dbraw/zinc/16/18/07/569161807.db2.gz BAXWJHJKKPZEDA-XOBRGWDASA-N 0 0 445.545 3.677 50 5 IHBARN CCn1ncc(-c2ccnc3cc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)nn32)c1C ZINC000017094616 569173034 /nfs/dbraw/zinc/17/30/34/569173034.db2.gz RESPMGDFRWXJFE-UHFFFAOYSA-N 0 0 425.836 3.735 50 5 IHBARN CC[C@H](C)NC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1 ZINC000002091982 569178568 /nfs/dbraw/zinc/17/85/68/569178568.db2.gz ORVMMFUCVKMBOU-JTQLQIEISA-N 0 0 443.441 3.893 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002222437 569204577 /nfs/dbraw/zinc/20/45/77/569204577.db2.gz HGXDIFJAZUGSRD-UHFFFAOYSA-N 0 0 427.508 3.964 50 5 IHBARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002231231 569210506 /nfs/dbraw/zinc/21/05/06/569210506.db2.gz BHXCJSPRGZYMIS-UHFFFAOYSA-N 0 0 449.898 3.900 50 5 IHBARN CC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000002366113 569286275 /nfs/dbraw/zinc/28/62/75/569286275.db2.gz GBWMNZISJUWYSX-UHFFFAOYSA-N 0 0 430.372 3.552 50 5 IHBARN O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000008823372 569290800 /nfs/dbraw/zinc/29/08/00/569290800.db2.gz PEQPAHQMQBHNCU-UHFFFAOYSA-N 0 0 443.510 3.748 50 5 IHBARN Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000009427153 569296191 /nfs/dbraw/zinc/29/61/91/569296191.db2.gz JNXJTHVHSUSFPQ-UHFFFAOYSA-N 0 0 429.483 3.738 50 5 IHBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2c3c(c1)CCCN3C(=O)C2 ZINC000013016767 569307132 /nfs/dbraw/zinc/30/71/32/569307132.db2.gz WKBLSDZFGXKBBA-UHFFFAOYSA-N 0 0 446.415 3.730 50 5 IHBARN O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1ccccc1[N+](=O)[O-] ZINC000019643556 569325043 /nfs/dbraw/zinc/32/50/43/569325043.db2.gz ZRZISLSRZDYANG-CYBMUJFWSA-N 0 0 445.526 3.825 50 5 IHBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@@H](C)C2)cc1 ZINC000020108206 569334391 /nfs/dbraw/zinc/33/43/91/569334391.db2.gz NKXMSFDXZUUCJC-SPLOXXLWSA-N 0 0 427.457 3.744 50 5 IHBARN Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000020265898 569358468 /nfs/dbraw/zinc/35/84/68/569358468.db2.gz FELYSGANDAJJBZ-XSFVSMFZSA-N 0 0 438.509 3.719 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O ZINC000095929413 569375308 /nfs/dbraw/zinc/37/53/08/569375308.db2.gz FTVKFSCPYUDRJV-NRFANRHFSA-N 0 0 447.426 3.696 50 5 IHBARN Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c([N+](=O)[O-])c1 ZINC000095929368 569375318 /nfs/dbraw/zinc/37/53/18/569375318.db2.gz ZWCABHRNRYFSAW-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN COCC[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])c1ccc(C)o1 ZINC000095993874 569378487 /nfs/dbraw/zinc/37/84/87/569378487.db2.gz CSXVPLQABHIVSL-SFHVURJKSA-N 0 0 437.518 3.861 50 5 IHBARN COc1ccc(NC(=O)COc2c3cc(Br)ccc3ncc2[N+](=O)[O-])cc1 ZINC000096003405 569379087 /nfs/dbraw/zinc/37/90/87/569379087.db2.gz JFUYTSBEODTYTN-UHFFFAOYSA-N 0 0 432.230 3.932 50 5 IHBARN COC(=O)C[C@H](c1c(=O)[nH][nH]c1Cc1cc(F)c(F)cc1F)c1cccc([N+](=O)[O-])c1 ZINC000096231667 569387592 /nfs/dbraw/zinc/38/75/92/569387592.db2.gz BZNVFHXEUUOWFB-ZDUSSCGKSA-N 0 0 435.358 3.727 50 5 IHBARN COC(=O)c1c2ccc3ccccc3n2c(C(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)OC ZINC000002529442 569407283 /nfs/dbraw/zinc/40/72/83/569407283.db2.gz BGMMGFHRDDQWEC-UHFFFAOYSA-N 0 0 432.388 3.805 50 5 IHBARN CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)Nc1cccc(-c2nc[nH]n2)c1 ZINC000225803821 569408981 /nfs/dbraw/zinc/40/89/81/569408981.db2.gz JBCGEIRIWWWESY-UHFFFAOYSA-N 0 0 445.277 3.972 50 5 IHBARN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000002658145 569415690 /nfs/dbraw/zinc/41/56/90/569415690.db2.gz XVHGMCCRJCUTLN-UHFFFAOYSA-N 0 0 435.527 3.500 50 5 IHBARN Cc1ccccc1-n1c(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000002665251 569416508 /nfs/dbraw/zinc/41/65/08/569416508.db2.gz KSCSHARSBGFYMG-UHFFFAOYSA-N 0 0 432.461 3.852 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)cc1 ZINC000002711694 569417596 /nfs/dbraw/zinc/41/75/96/569417596.db2.gz RDQCUHYKZYGOQW-UHFFFAOYSA-N 0 0 445.444 3.907 50 5 IHBARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000028701280 569417776 /nfs/dbraw/zinc/41/77/76/569417776.db2.gz GSMSGMBSGIANFZ-UHFFFAOYSA-N 0 0 426.450 3.754 50 5 IHBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000230054762 569419738 /nfs/dbraw/zinc/41/97/38/569419738.db2.gz PPESFDLYJBTIRA-GBXCKJPGSA-N 0 0 448.479 3.658 50 5 IHBARN COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002851310 569423457 /nfs/dbraw/zinc/42/34/57/569423457.db2.gz LOVBSRWBIXKBAG-SFHVURJKSA-N 0 0 428.828 3.936 50 5 IHBARN Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000002897870 569424528 /nfs/dbraw/zinc/42/45/28/569424528.db2.gz YZFZCQNAUDJOFE-UHFFFAOYSA-N 0 0 434.455 3.705 50 5 IHBARN C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000002906738 569424566 /nfs/dbraw/zinc/42/45/66/569424566.db2.gz CAFDFQBQTBXSDC-KRWDZBQOSA-N 0 0 439.493 3.668 50 5 IHBARN COc1cc(C2=NC(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C(=O)O2)cc(OC)c1OC ZINC000002946485 569427011 /nfs/dbraw/zinc/42/70/11/569427011.db2.gz RITZPEYAZPCWBU-UKTHLTGXSA-N 0 0 433.804 3.531 50 5 IHBARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 ZINC000227144235 569431595 /nfs/dbraw/zinc/43/15/95/569431595.db2.gz DCFDIKQPBLEYAA-OAQYLSRUSA-N 0 0 446.500 3.749 50 5 IHBARN COc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000002984812 569433775 /nfs/dbraw/zinc/43/37/75/569433775.db2.gz DBJKTKCDLSQGBV-UHFFFAOYSA-N 0 0 436.420 3.901 50 5 IHBARN O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000003017408 569435499 /nfs/dbraw/zinc/43/54/99/569435499.db2.gz TYNQBLVWIZWOJT-UHFFFAOYSA-N 0 0 440.452 3.911 50 5 IHBARN CCN(C(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000003235556 569442413 /nfs/dbraw/zinc/44/24/13/569442413.db2.gz BPIMWNAOPKUADW-UHFFFAOYSA-N 0 0 436.420 3.745 50 5 IHBARN CCOC(=O)C[C@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000058023403 569445499 /nfs/dbraw/zinc/44/54/99/569445499.db2.gz JCNLQJOKXIBZLL-IBGZPJMESA-N 0 0 427.457 3.602 50 5 IHBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003351483 569447380 /nfs/dbraw/zinc/44/73/80/569447380.db2.gz RVYDKIQJQLMXJI-SECBINFHSA-N 0 0 444.797 3.563 50 5 IHBARN O=c1c2sc(-c3ccc(F)cc3)cc2ncn1C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000058193712 569450096 /nfs/dbraw/zinc/45/00/96/569450096.db2.gz STZGPYXMNJDEIG-MRXNPFEDSA-N 0 0 441.440 3.612 50 5 IHBARN O=C(N[C@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000004031803 569458322 /nfs/dbraw/zinc/45/83/22/569458322.db2.gz JPJRDEIWABVRAM-WWKNUYBVSA-N 0 0 425.529 3.922 50 5 IHBARN C[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000008398233 569463202 /nfs/dbraw/zinc/46/32/02/569463202.db2.gz LAZHKSOHKBKOTO-QGZVFWFLSA-N 0 0 439.493 3.668 50 5 IHBARN CN1CCN(c2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000008427692 569464192 /nfs/dbraw/zinc/46/41/92/569464192.db2.gz XKDXKWFHAOPMJK-UHFFFAOYSA-N 0 0 426.561 3.683 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000008442910 569464478 /nfs/dbraw/zinc/46/44/78/569464478.db2.gz WYISPWNBMHELDB-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN CCN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1 ZINC000008793187 569476407 /nfs/dbraw/zinc/47/64/07/569476407.db2.gz BFDWIHNKQMAZEE-UHFFFAOYSA-N 0 0 430.511 3.600 50 5 IHBARN O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000040153069 569493539 /nfs/dbraw/zinc/49/35/39/569493539.db2.gz GGSMHQXAWZUDDT-IBGZPJMESA-N 0 0 428.876 3.533 50 5 IHBARN C[C@@H](c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040157198 569494219 /nfs/dbraw/zinc/49/42/19/569494219.db2.gz IVAGJSUSKLGNSK-KRWDZBQOSA-N 0 0 425.510 3.816 50 5 IHBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(N)=O)nnc34)c2c2c1CCCC2 ZINC000009046419 569498330 /nfs/dbraw/zinc/49/83/30/569498330.db2.gz FPANHQPINCHJTM-UHFFFAOYSA-N 0 0 426.571 3.542 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000245240456 569500205 /nfs/dbraw/zinc/50/02/05/569500205.db2.gz TVNKGLFFGUBVSO-PWRODBHTSA-N 0 0 433.395 3.785 50 5 IHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000245246820 569501176 /nfs/dbraw/zinc/50/11/76/569501176.db2.gz OZVWQMZSXNUHBB-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN CC(C)CCNC(=O)c1c(N)n(-c2ccc(F)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000009360306 569525795 /nfs/dbraw/zinc/52/57/95/569525795.db2.gz KKGYVWVLNIVCLD-UHFFFAOYSA-N 0 0 436.447 3.979 50 5 IHBARN CCNc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-] ZINC000009373388 569527054 /nfs/dbraw/zinc/52/70/54/569527054.db2.gz SHQPAONRHCJFOE-UHFFFAOYSA-N 0 0 446.769 3.889 50 5 IHBARN O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccccc1[N+](=O)[O-] ZINC000009390549 569528708 /nfs/dbraw/zinc/52/87/08/569528708.db2.gz CUKCUSXEBAEKME-UHFFFAOYSA-N 0 0 443.419 3.638 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)Oc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000009392054 569529039 /nfs/dbraw/zinc/52/90/39/569529039.db2.gz FLXYZUGLKAJIRX-UHFFFAOYSA-N 0 0 435.259 3.856 50 5 IHBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NCC(F)(F)F ZINC000009511895 569542892 /nfs/dbraw/zinc/54/28/92/569542892.db2.gz IETCPMDRSBPMDI-UHFFFAOYSA-N 0 0 428.367 3.843 50 5 IHBARN Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)c2ccco2)ccc1F ZINC000009569360 569547585 /nfs/dbraw/zinc/54/75/85/569547585.db2.gz JGCVGNXQJZWFJJ-HXUWFJFHSA-N 0 0 446.456 3.889 50 5 IHBARN Cc1nc(-c2ccc(CCNC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cs1 ZINC000009577662 569548208 /nfs/dbraw/zinc/54/82/08/569548208.db2.gz UNDPNLRFFJBUIR-UHFFFAOYSA-N 0 0 438.509 3.506 50 5 IHBARN C[C@@H]1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)co1 ZINC000009716504 569563201 /nfs/dbraw/zinc/56/32/01/569563201.db2.gz LSGURSRVEJFRJP-OAHLLOKOSA-N 0 0 435.436 3.517 50 5 IHBARN O=C(CSc1nnc(NC(=O)Nc2ccc(F)cc2)s1)Nc1cccc([N+](=O)[O-])c1 ZINC000009743605 569565500 /nfs/dbraw/zinc/56/55/00/569565500.db2.gz YEXZJOCNCNMOCF-UHFFFAOYSA-N 0 0 448.461 3.960 50 5 IHBARN O=C(CSc1nnc(NC(=O)NC2CCCCC2)s1)Nc1cccc([N+](=O)[O-])c1 ZINC000009743867 569565560 /nfs/dbraw/zinc/56/55/60/569565560.db2.gz WLWLTIVSGBBGAN-UHFFFAOYSA-N 0 0 436.519 3.631 50 5 IHBARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000009782591 569567721 /nfs/dbraw/zinc/56/77/21/569567721.db2.gz VSKJJWKKZIPZIW-UHFFFAOYSA-N 0 0 445.504 3.538 50 5 IHBARN O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000009814364 569569161 /nfs/dbraw/zinc/56/91/61/569569161.db2.gz VCNQNXMKMMDYNL-UHFFFAOYSA-N 0 0 429.439 3.688 50 5 IHBARN O=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000009822942 569569594 /nfs/dbraw/zinc/56/95/94/569569594.db2.gz NKJYQIGZZYLGAK-UHFFFAOYSA-N 0 0 440.448 3.993 50 5 IHBARN O=c1n(Cc2ccc(F)cc2)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccc(F)cc1 ZINC000009879833 569572744 /nfs/dbraw/zinc/57/27/44/569572744.db2.gz YUHWONHBRRDIKI-UHFFFAOYSA-N 0 0 440.362 3.994 50 5 IHBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(=O)OCc1ccccc1 ZINC000009963300 569575730 /nfs/dbraw/zinc/57/57/30/569575730.db2.gz CZHOJMUXPTXUAZ-UHFFFAOYSA-N 0 0 428.388 3.565 50 5 IHBARN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 ZINC000009220385 132227595 /nfs/dbraw/zinc/22/75/95/132227595.db2.gz UKSGZWRSTCGOIQ-UHFFFAOYSA-N 0 0 440.500 3.550 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ncccc12 ZINC000008385457 132281140 /nfs/dbraw/zinc/28/11/40/132281140.db2.gz AKGRJIABPKFTJL-UHFFFAOYSA-N 0 0 448.504 3.807 50 5 IHBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000008818424 132294963 /nfs/dbraw/zinc/29/49/63/132294963.db2.gz WZRWFZGHAWYLQW-KRWDZBQOSA-N 0 0 444.919 3.802 50 5 IHBARN CNc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-] ZINC000009111430 132303156 /nfs/dbraw/zinc/30/31/56/132303156.db2.gz HVDZHJRQAPLQLW-UHFFFAOYSA-N 0 0 425.367 3.890 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000009510245 132319939 /nfs/dbraw/zinc/31/99/39/132319939.db2.gz MROGUWCJMHOJJG-UHFFFAOYSA-N 0 0 429.473 3.790 50 5 IHBARN C[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009720334 132327489 /nfs/dbraw/zinc/32/74/89/132327489.db2.gz DUEFQFBFQQILOX-GFCCVEGCSA-N 0 0 430.313 3.801 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907817 132331318 /nfs/dbraw/zinc/33/13/18/132331318.db2.gz QYJTVLMGSVYDDV-UHFFFAOYSA-N 0 0 447.875 3.904 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907844 132331474 /nfs/dbraw/zinc/33/14/74/132331474.db2.gz DLBJTAWIVHQVNO-RMKNXTFCSA-N 0 0 439.468 3.650 50 5 IHBARN O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2ncccn2)CC1 ZINC000010514150 132335923 /nfs/dbraw/zinc/33/59/23/132335923.db2.gz WIWHVXQOSLVRCP-UHFFFAOYSA-N 0 0 439.472 3.638 50 5 IHBARN CC(=O)N1N=C(c2ccc(NC(=O)C3CCCCC3)cc2)O[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000021091240 519638586 /nfs/dbraw/zinc/63/85/86/519638586.db2.gz LTIUHRFAELGIED-NRFANRHFSA-N 0 0 426.429 3.946 50 5 IHBARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012528183 520353323 /nfs/dbraw/zinc/35/33/23/520353323.db2.gz ATRXRQKHBOXOKC-UHFFFAOYSA-N 0 0 446.454 3.964 50 5 IHBARN CCOc1ccc(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1 ZINC000021865787 521058508 /nfs/dbraw/zinc/05/85/08/521058508.db2.gz GOZLJAIWNREQFN-UHFFFAOYSA-N 0 0 438.223 3.535 50 5 IHBARN CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1 ZINC000035946575 522451392 /nfs/dbraw/zinc/45/13/92/522451392.db2.gz OUKAEKJGUVRVIG-OAQYLSRUSA-N 0 0 438.459 3.670 50 5 IHBARN COc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc(OC)c1 ZINC000020516246 522734726 /nfs/dbraw/zinc/73/47/26/522734726.db2.gz OGSKEPYCPSRJIT-UHFFFAOYSA-N 0 0 426.473 3.986 50 5 IHBARN COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F ZINC000012591232 522930217 /nfs/dbraw/zinc/93/02/17/522930217.db2.gz AHKHDVIAZWNZJI-CWTRNNRKSA-N 0 0 449.410 3.950 50 5 IHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnc4cc(F)c(F)cc43)c([N+](=O)[O-])c2)C1 ZINC000012634088 524100873 /nfs/dbraw/zinc/10/08/73/524100873.db2.gz PZMZFBPOTZFCCN-LBPRGKRZSA-N 0 0 436.440 3.633 50 5 IHBARN Cc1ccc(N2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)CC2)cc1Cl ZINC000001071961 524961050 /nfs/dbraw/zinc/96/10/50/524961050.db2.gz DYPIFIQNMWLGSI-UHFFFAOYSA-N 0 0 427.844 3.625 50 5 IHBARN COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1[N+](=O)[O-] ZINC000012536076 525085584 /nfs/dbraw/zinc/08/55/84/525085584.db2.gz UNAJJLWERAQFHQ-UHFFFAOYSA-N 0 0 434.499 3.614 50 5 IHBARN O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])s1 ZINC000016977099 526610545 /nfs/dbraw/zinc/61/05/45/526610545.db2.gz REECVWAIODRLCS-UHFFFAOYSA-N 0 0 443.510 3.748 50 5 IHBARN NC(=O)[C@@]1(c2nc(-c3ccc(Br)cc3)cs2)O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012250619 526992076 /nfs/dbraw/zinc/99/20/76/526992076.db2.gz GLYCQXGAHBFGHT-YJBOKZPZSA-N 0 0 446.282 3.933 50 5 IHBARN O=C(Nc1cccc2ccccc21)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012913076 527383387 /nfs/dbraw/zinc/38/33/87/527383387.db2.gz HFBFRYAYWLCKSO-OAQYLSRUSA-N 0 0 439.493 3.930 50 5 IHBARN O=[N+]([O-])c1nn(-c2cccc(C(F)(F)F)c2)[n+]([O-])c1NCCc1ccc(Cl)cc1 ZINC000016400039 527416884 /nfs/dbraw/zinc/41/68/84/527416884.db2.gz JUSOCNZQBBBWRR-UHFFFAOYSA-N 0 0 427.770 3.741 50 5 IHBARN O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000012735723 527461576 /nfs/dbraw/zinc/46/15/76/527461576.db2.gz DFLAAKLOXMDVQU-JTQLQIEISA-N 0 0 444.658 3.705 50 5 IHBARN CS(=O)(=O)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NS(C)(=O)=O)ccc21 ZINC000001062306 555616647 /nfs/dbraw/zinc/61/66/47/555616647.db2.gz ZDMQTCKIYFLGQO-UHFFFAOYSA-N 0 0 441.534 3.798 50 5 IHBARN O=[N+]([O-])c1cccnc1N1CCC([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000071889376 555723300 /nfs/dbraw/zinc/72/33/00/555723300.db2.gz JGNNCGDYJZUGLV-HXUWFJFHSA-N 0 0 444.557 3.840 50 5 IHBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c(=O)n1CCCOC ZINC000002333255 556080705 /nfs/dbraw/zinc/08/07/05/556080705.db2.gz PKYIBIKJGACCMG-UHFFFAOYSA-N 0 0 443.507 3.891 50 5 IHBARN O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1OCc1cn2ccccc2n1 ZINC000032820757 556412461 /nfs/dbraw/zinc/41/24/61/556412461.db2.gz LLSODXRDGRAISK-UHFFFAOYSA-N 0 0 431.452 3.663 50 5 IHBARN Cc1ccc(-c2csc3ncn(C[C@@H](O)COc4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 ZINC000032854224 556432317 /nfs/dbraw/zinc/43/23/17/556432317.db2.gz QRCOWNZEKYRHER-QGZVFWFLSA-N 0 0 437.477 3.782 50 5 IHBARN O=C(NCc1ccco1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000015685666 556543237 /nfs/dbraw/zinc/54/32/37/556543237.db2.gz KRJRRNILAMJOFW-UNOMPAQXSA-N 0 0 425.828 3.929 50 5 IHBARN CC[C@@](C)(CCCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])C1OCCO1 ZINC000072307586 556562745 /nfs/dbraw/zinc/56/27/45/556562745.db2.gz HLVSVBMSEZKELL-FQEVSTJZSA-N 0 0 443.566 3.653 50 5 IHBARN CC[C@](C)(CCCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])C1OCCO1 ZINC000072307587 556562876 /nfs/dbraw/zinc/56/28/76/556562876.db2.gz HLVSVBMSEZKELL-HXUWFJFHSA-N 0 0 443.566 3.653 50 5 IHBARN O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2)c1ccc([N+](=O)[O-])cc1 ZINC000001188170 556574402 /nfs/dbraw/zinc/57/44/02/556574402.db2.gz VFSPISOWDIEKKG-UHFFFAOYSA-N 0 0 429.498 3.650 50 5 IHBARN CCOc1ccc(CCNC(=O)CN(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695751 556628883 /nfs/dbraw/zinc/62/88/83/556628883.db2.gz ZIQNXEOMODZWDA-QGZVFWFLSA-N 0 0 429.517 3.744 50 5 IHBARN CC[C@H](C)n1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000016750714 556637110 /nfs/dbraw/zinc/63/71/10/556637110.db2.gz HFRHKGXCTWYQSZ-IRXDYDNUSA-N 0 0 429.524 3.899 50 5 IHBARN C[C@@H]1CC[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@+]2([O-])C1 ZINC000252441513 556689999 /nfs/dbraw/zinc/68/99/99/556689999.db2.gz ZSDBUJBJWGVNKA-NQOAUWQOSA-N 0 0 446.652 3.790 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@@H]3C2=O)c1 ZINC000013759153 556728045 /nfs/dbraw/zinc/72/80/45/556728045.db2.gz KVWRTGLPXOMTMP-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732518 556980770 /nfs/dbraw/zinc/98/07/70/556980770.db2.gz HBIYUJWQOMLMIR-JLGINSKQSA-N 0 0 446.438 3.505 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732429 556980789 /nfs/dbraw/zinc/98/07/89/556980789.db2.gz POVXLQDHLRLHHM-JKHABCDFSA-N 0 0 446.438 3.505 50 5 IHBARN COC(=O)c1ccccc1Sc1nc(N2CCOCC2)cc(C(F)(F)F)c1[N+](=O)[O-] ZINC000043224365 557022740 /nfs/dbraw/zinc/02/27/40/557022740.db2.gz GDUKUMXAMFKPBL-UHFFFAOYSA-N 0 0 443.403 3.783 50 5 IHBARN CCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1 ZINC000048354250 557072608 /nfs/dbraw/zinc/07/26/08/557072608.db2.gz GWLLJBHGRKJEAX-UHFFFAOYSA-N 0 0 432.864 3.675 50 5 IHBARN CCOc1cc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)ccc1OC(C)=O ZINC000000704860 557139041 /nfs/dbraw/zinc/13/90/41/557139041.db2.gz BLMKOYIEZRYBRR-LZYBPNLTSA-N 0 0 430.800 3.917 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 ZINC000000725833 557151234 /nfs/dbraw/zinc/15/12/34/557151234.db2.gz QLRCNIUJXPLVJK-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000011537556 557160607 /nfs/dbraw/zinc/16/06/07/557160607.db2.gz WQSOWHZWHQFWOU-UHFFFAOYSA-N 0 0 434.404 3.975 50 5 IHBARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000101084027 557227945 /nfs/dbraw/zinc/22/79/45/557227945.db2.gz ZGJQSPINOPAOTC-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101155888 557257167 /nfs/dbraw/zinc/25/71/67/557257167.db2.gz MOSFIMPGJSYNDM-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN O=C(NCc1ccccc1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000014094899 557302780 /nfs/dbraw/zinc/30/27/80/557302780.db2.gz LBSSZVHYCFWHRH-UHFFFAOYSA-N 0 0 426.370 3.785 50 5 IHBARN CCOc1ccccc1-c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)n[nH]1 ZINC000014152388 557310091 /nfs/dbraw/zinc/31/00/91/557310091.db2.gz DLEBPQFTQNASIE-UHFFFAOYSA-N 0 0 429.458 3.518 50 5 IHBARN CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])cc1 ZINC000014231995 557326500 /nfs/dbraw/zinc/32/65/00/557326500.db2.gz DVKIWODDDWVRAH-AWEZNQCLSA-N 0 0 433.486 3.766 50 5 IHBARN COc1cccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C(=O)c2ccccc2F)c1 ZINC000103037762 557416394 /nfs/dbraw/zinc/41/63/94/557416394.db2.gz NMGRHVQZCRVUST-FQEVSTJZSA-N 0 0 433.395 3.993 50 5 IHBARN CN(Cc1cnn(C)c1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000024476883 557416920 /nfs/dbraw/zinc/41/69/20/557416920.db2.gz HEVYVSHINYRFGO-UHFFFAOYSA-N 0 0 427.848 3.506 50 5 IHBARN COc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000110323137 557512638 /nfs/dbraw/zinc/51/26/38/557512638.db2.gz JMJHTSRWMQZXEB-UZLBHIALSA-N 0 0 425.485 3.702 50 5 IHBARN Cc1cccnc1NC(=O)[C@@H]1CCCN([C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1 ZINC000106922169 557533234 /nfs/dbraw/zinc/53/32/34/557533234.db2.gz RZQQKMXCGXQADD-NVXWUHKLSA-N 0 0 436.472 3.760 50 5 IHBARN O=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2 ZINC000024996899 557829960 /nfs/dbraw/zinc/82/99/60/557829960.db2.gz MJIKUKASDDJQJD-UHFFFAOYSA-N 0 0 431.876 3.839 50 5 IHBARN CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1 ZINC000003017488 562931682 /nfs/dbraw/zinc/93/16/82/562931682.db2.gz GRSLGUOGJIFECH-UHFFFAOYSA-N 0 0 438.452 3.719 50 5 IHBARN COc1ccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003095315 562932530 /nfs/dbraw/zinc/93/25/30/562932530.db2.gz VIPUFKYJTVXGEF-UHFFFAOYSA-N 0 0 430.404 3.910 50 5 IHBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-] ZINC000015974317 563020599 /nfs/dbraw/zinc/02/05/99/563020599.db2.gz ZRGAORKYELFDIX-UHFFFAOYSA-N 0 0 434.909 3.872 50 5 IHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016285962 563020948 /nfs/dbraw/zinc/02/09/48/563020948.db2.gz AHLBUXGDSTUNNC-UHFFFAOYSA-N 0 0 430.892 3.949 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000001055784 568654484 /nfs/dbraw/zinc/65/44/84/568654484.db2.gz GBKJHKFRIWPIES-UHFFFAOYSA-N 0 0 437.477 3.527 50 5 IHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000001066605 568655619 /nfs/dbraw/zinc/65/56/19/568655619.db2.gz VKHDISMBXWRTTL-UHFFFAOYSA-N 0 0 441.465 3.681 50 5 IHBARN COc1cc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001122253 568660149 /nfs/dbraw/zinc/66/01/49/568660149.db2.gz URCMOIZXSVZDFC-SFHVURJKSA-N 0 0 446.847 3.532 50 5 IHBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2F)cc1 ZINC000001137168 568661714 /nfs/dbraw/zinc/66/17/14/568661714.db2.gz GDHXHMUUJOIMPT-UHFFFAOYSA-N 0 0 443.456 3.876 50 5 IHBARN CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(F)cc1 ZINC000015142434 568719831 /nfs/dbraw/zinc/71/98/31/568719831.db2.gz ZMJWDRMRBRVIRB-HXUWFJFHSA-N 0 0 437.493 3.564 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccc3c(C)cc(=O)oc3c2)c([N+](=O)[O-])c1 ZINC000015208270 568732170 /nfs/dbraw/zinc/73/21/70/568732170.db2.gz NKPUMPPSYFJACX-UHFFFAOYSA-N 0 0 432.454 3.832 50 5 IHBARN O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001172861 568732387 /nfs/dbraw/zinc/73/23/87/568732387.db2.gz ITGSAAGMPZLGMH-UHFFFAOYSA-N 0 0 436.428 3.595 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NC[C@@H]1COc2ccccc2O1 ZINC000034720525 568735720 /nfs/dbraw/zinc/73/57/20/568735720.db2.gz DGLWRCXVNBWXAT-MRXNPFEDSA-N 0 0 441.465 3.648 50 5 IHBARN CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1 ZINC000001188544 568735984 /nfs/dbraw/zinc/73/59/84/568735984.db2.gz UDEJEBGPVHPPNI-UHFFFAOYSA-N 0 0 429.388 3.850 50 5 IHBARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000015300827 568754988 /nfs/dbraw/zinc/75/49/88/568754988.db2.gz YSBUGEJIHZDUFE-UHFFFAOYSA-N 0 0 439.390 3.941 50 5 IHBARN O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000015835196 568841031 /nfs/dbraw/zinc/84/10/31/568841031.db2.gz NETKHQKUZHDWGH-UHFFFAOYSA-N 0 0 431.452 3.663 50 5 IHBARN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000006142161 568845180 /nfs/dbraw/zinc/84/51/80/568845180.db2.gz ILTXKNHWZXTCFB-BDTNDASRSA-N 0 0 429.432 3.642 50 5 IHBARN C[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(S(N)(=O)=O)cc1 ZINC000016063106 568869529 /nfs/dbraw/zinc/86/95/29/568869529.db2.gz CIZKMVMJXRRBLV-NSHDSACASA-N 0 0 449.872 3.647 50 5 IHBARN CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)CC1 ZINC000016213060 568872867 /nfs/dbraw/zinc/87/28/67/568872867.db2.gz NVRVDCGVGOXEBY-UHFFFAOYSA-N 0 0 437.905 3.921 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 ZINC000016225283 568873467 /nfs/dbraw/zinc/87/34/67/568873467.db2.gz WFKRPCJOKGYYJH-UHFFFAOYSA-N 0 0 443.525 3.797 50 5 IHBARN Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000016361330 568878587 /nfs/dbraw/zinc/87/85/87/568878587.db2.gz UDYWHAKAKBSWRH-UHFFFAOYSA-N 0 0 444.447 3.864 50 5 IHBARN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000001848383 568916513 /nfs/dbraw/zinc/91/65/13/568916513.db2.gz NRPPXKAHIBIAMM-UHFFFAOYSA-N 0 0 430.486 3.859 50 5 IHBARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1 ZINC000089365497 568921215 /nfs/dbraw/zinc/92/12/15/568921215.db2.gz UBXIFYYACMPZIC-UHFFFAOYSA-N 0 0 426.450 3.777 50 5 IHBARN Cc1cc(=O)c(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)nn1-c1ccccc1F ZINC000089568469 568937698 /nfs/dbraw/zinc/93/76/98/568937698.db2.gz AQMPXHPLNDYOGH-UHFFFAOYSA-N 0 0 447.220 3.603 50 5 IHBARN Cc1ccccc1OC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160710 568967364 /nfs/dbraw/zinc/96/73/64/568967364.db2.gz OBDXVBRZIIMVHH-QUCCMNQESA-N 0 0 426.473 3.680 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000138431045 568968697 /nfs/dbraw/zinc/96/86/97/568968697.db2.gz QMIFMAOWVCPMSZ-PCCBWWKXSA-N 0 0 433.395 3.785 50 5 IHBARN CC(C)OC(=O)C[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1[N+](=O)[O-] ZINC000014379076 569158866 /nfs/dbraw/zinc/15/88/66/569158866.db2.gz JUHMVTTXEQGYQW-LJQANCHMSA-N 0 0 439.468 3.534 50 5 IHBARN O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002071955 569162213 /nfs/dbraw/zinc/16/22/13/569162213.db2.gz OUWAMHYZWZMSAK-UHFFFAOYSA-N 0 0 440.433 3.605 50 5 IHBARN CC[C@@H](C)NC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1 ZINC000002091980 569178594 /nfs/dbraw/zinc/17/85/94/569178594.db2.gz ORVMMFUCVKMBOU-SNVBAGLBSA-N 0 0 443.441 3.893 50 5 IHBARN C[C@@H]1CC[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@@+]2([O-])C1 ZINC000252441514 569183697 /nfs/dbraw/zinc/18/36/97/569183697.db2.gz ZSDBUJBJWGVNKA-OHGQRMPVSA-N 0 0 446.652 3.790 50 5 IHBARN CCOC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002231397 569209353 /nfs/dbraw/zinc/20/93/53/569209353.db2.gz VOIVIZXAYCFLKG-SFHVURJKSA-N 0 0 425.832 3.829 50 5 IHBARN O=C(Cc1ccc(Cl)cc1)Nn1c(=O)c2ccccc2nc1-c1cccc([N+](=O)[O-])c1 ZINC000027527368 569263123 /nfs/dbraw/zinc/26/31/23/569263123.db2.gz NMUUYHURSYRXNX-UHFFFAOYSA-N 0 0 434.839 3.938 50 5 IHBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)NN1C(=O)c2ccccc2C1=O ZINC000027534122 569267615 /nfs/dbraw/zinc/26/76/15/569267615.db2.gz LYINJXSVVBAFNQ-UHFFFAOYSA-N 0 0 439.471 3.571 50 5 IHBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(CCOC)c3=O)cc1 ZINC000002303782 569271546 /nfs/dbraw/zinc/27/15/46/569271546.db2.gz HMWVJVYZTOCMQK-UHFFFAOYSA-N 0 0 443.507 3.891 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O ZINC000009186600 569294115 /nfs/dbraw/zinc/29/41/15/569294115.db2.gz WEIYMNDMKCDMTF-UHFFFAOYSA-N 0 0 443.371 3.572 50 5 IHBARN COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009209924 569294431 /nfs/dbraw/zinc/29/44/31/569294431.db2.gz WJWDXWPFSSJJII-ZTCOLXNVSA-N 0 0 439.512 3.910 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000009720828 569297888 /nfs/dbraw/zinc/29/78/88/569297888.db2.gz VOKQXGKJYGGVCO-UHFFFAOYSA-N 0 0 432.348 3.556 50 5 IHBARN Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1 ZINC000078903594 569320251 /nfs/dbraw/zinc/32/02/51/569320251.db2.gz OVXFWRXUUXWMCZ-UHFFFAOYSA-N 0 0 434.443 3.574 50 5 IHBARN Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000020280113 569358665 /nfs/dbraw/zinc/35/86/65/569358665.db2.gz ZWRHXXVQQLRRRM-UHFFFAOYSA-N 0 0 436.449 3.938 50 5 IHBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Br)cn1 ZINC000095470744 569371708 /nfs/dbraw/zinc/37/17/08/569371708.db2.gz OXNIYJFMMKIJJU-UHFFFAOYSA-N 0 0 443.169 3.614 50 5 IHBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000002683896 569416736 /nfs/dbraw/zinc/41/67/36/569416736.db2.gz IGKBRTLMJNWJOP-UHFFFAOYSA-N 0 0 446.510 3.631 50 5 IHBARN O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1CCc2ccccc21 ZINC000002749676 569420037 /nfs/dbraw/zinc/42/00/37/569420037.db2.gz OXOPZBGNGPBBJT-UHFFFAOYSA-N 0 0 427.258 3.805 50 5 IHBARN COc1ccc(C=C2NC(=S)N(C3CC3)C2=O)cc1COc1cc(F)ccc1[N+](=O)[O-] ZINC000002791455 569421773 /nfs/dbraw/zinc/42/17/73/569421773.db2.gz VJBKBVYMNFAEKX-SXGWCWSVSA-N 0 0 443.456 3.953 50 5 IHBARN COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002851311 569423466 /nfs/dbraw/zinc/42/34/66/569423466.db2.gz LOVBSRWBIXKBAG-GOSISDBHSA-N 0 0 428.828 3.936 50 5 IHBARN O=C(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945460 569427922 /nfs/dbraw/zinc/42/79/22/569427922.db2.gz MAMHPDUEKLLMDC-NRFANRHFSA-N 0 0 438.459 3.620 50 5 IHBARN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 ZINC000003015265 569435369 /nfs/dbraw/zinc/43/53/69/569435369.db2.gz ABZXPQJMZLWMEG-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN Cc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1F ZINC000057470754 569435607 /nfs/dbraw/zinc/43/56/07/569435607.db2.gz CRAFNDCJGDZYFZ-MRXNPFEDSA-N 0 0 437.475 3.740 50 5 IHBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2cc(C)on2)n1 ZINC000003279793 569443855 /nfs/dbraw/zinc/44/38/55/569443855.db2.gz GNSKHBGMYMSSIB-UHFFFAOYSA-N 0 0 434.455 3.603 50 5 IHBARN COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC ZINC000003370910 569448512 /nfs/dbraw/zinc/44/85/12/569448512.db2.gz MJUZOFVRVZHRBM-UHFFFAOYSA-N 0 0 429.212 3.714 50 5 IHBARN COc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccco1 ZINC000004089710 569458649 /nfs/dbraw/zinc/45/86/49/569458649.db2.gz FWWPJLWFNCSXKF-UHFFFAOYSA-N 0 0 440.437 3.576 50 5 IHBARN Cc1cc(C)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCCCC4)c([N+](=O)[O-])c1 ZINC000008742958 569472852 /nfs/dbraw/zinc/47/28/52/569472852.db2.gz ADINMLSIFKIJFO-UHFFFAOYSA-N 0 0 441.513 3.676 50 5 IHBARN COc1ccc(C(=O)CN2C(=O)c3ccccc3O[C@H](c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000008914825 569485470 /nfs/dbraw/zinc/48/54/70/569485470.db2.gz KMLIJRCVFSPPMM-JOCHJYFZSA-N 0 0 446.415 3.589 50 5 IHBARN O=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO1 ZINC000040127418 569489722 /nfs/dbraw/zinc/48/97/22/569489722.db2.gz RKTWYHJDEITGAI-QGZVFWFLSA-N 0 0 427.482 3.655 50 5 IHBARN Cc1c(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cccc1[N+](=O)[O-] ZINC000040127734 569489755 /nfs/dbraw/zinc/48/97/55/569489755.db2.gz SQPMPXVCCKNKHA-UHFFFAOYSA-N 0 0 429.477 3.752 50 5 IHBARN COc1ccc(N2O[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 ZINC000244633237 569492790 /nfs/dbraw/zinc/49/27/90/569492790.db2.gz FZKPBSNVJMQEFD-BDTNDASRSA-N 0 0 445.431 3.655 50 5 IHBARN CCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040152353 569493424 /nfs/dbraw/zinc/49/34/24/569493424.db2.gz KDPKHGDUWCWZSW-SFHVURJKSA-N 0 0 430.848 3.747 50 5 IHBARN CCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040152352 569493429 /nfs/dbraw/zinc/49/34/29/569493429.db2.gz KDPKHGDUWCWZSW-GOSISDBHSA-N 0 0 430.848 3.747 50 5 IHBARN COc1cc(CNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1OC[C@@H]1CCCO1 ZINC000040153080 569493546 /nfs/dbraw/zinc/49/35/46/569493546.db2.gz MSHIFLCYLDCAON-INIZCTEOSA-N 0 0 425.441 3.573 50 5 IHBARN O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009128818 569505520 /nfs/dbraw/zinc/50/55/20/569505520.db2.gz VNQYJIGBUCPLLH-UHFFFAOYSA-N 0 0 444.875 3.547 50 5 IHBARN Cc1c(OCC(=O)N(C)C[C@@H](O)c2ccc(O)cc2)ccc2c3ccccc3c(=O)oc12 ZINC000009410591 569531377 /nfs/dbraw/zinc/53/13/77/569531377.db2.gz LRBDICQCMLTQIS-OAQYLSRUSA-N 0 0 433.460 3.531 50 5 IHBARN Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C[S@](=O)C2 ZINC000009413768 569531801 /nfs/dbraw/zinc/53/18/01/569531801.db2.gz FDPJGDGWHRJYCN-GDLZYMKVSA-N 0 0 430.873 3.757 50 5 IHBARN COc1ccccc1-n1nnnc1Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000009439629 569535058 /nfs/dbraw/zinc/53/50/58/569535058.db2.gz OAOGVLMMACYXKD-UHFFFAOYSA-N 0 0 433.449 3.961 50 5 IHBARN C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009491762 569540441 /nfs/dbraw/zinc/54/04/41/569540441.db2.gz OIQMRLIUGXOAPP-GFCCVEGCSA-N 0 0 437.374 3.547 50 5 IHBARN Nn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1cccc(Cl)c1 ZINC000009493561 569540771 /nfs/dbraw/zinc/54/07/71/569540771.db2.gz IPSLNIFDPHMJNZ-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN COc1cc(NC(=O)COC(=O)COc2cc(C)ccc2C(C)C)c(C)cc1[N+](=O)[O-] ZINC000009509858 569542619 /nfs/dbraw/zinc/54/26/19/569542619.db2.gz HVFLNGYDBMGOBV-UHFFFAOYSA-N 0 0 430.457 3.904 50 5 IHBARN COc1cc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)cc1[N+](=O)[O-] ZINC000009631322 569553748 /nfs/dbraw/zinc/55/37/48/569553748.db2.gz DXMPEJCNZLAGSU-UHFFFAOYSA-N 0 0 442.284 3.992 50 5 IHBARN O=C(Nc1cccc(Br)c1)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187930 569578732 /nfs/dbraw/zinc/57/87/32/569578732.db2.gz IQSQADFUIFDFGQ-UHFFFAOYSA-N 0 0 428.242 3.820 50 5 IHBARN CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000010272026 569580107 /nfs/dbraw/zinc/58/01/07/569580107.db2.gz BZSOTALZNLRZBR-QGZVFWFLSA-N 0 0 444.827 3.779 50 5 IHBARN CC(C)c1ccc([C@H]2c3c(-c4ccc([N+](=O)[O-])cc4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010296288 569580568 /nfs/dbraw/zinc/58/05/68/569580568.db2.gz INODVKVISQAIHE-IBGZPJMESA-N 0 0 430.428 3.562 50 5 IHBARN Cc1nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n(CC(C)C)c1C ZINC000010348739 569581418 /nfs/dbraw/zinc/58/14/18/569581418.db2.gz XUBWDXNKGGWEKW-UHFFFAOYSA-N 0 0 434.518 3.956 50 5 IHBARN O=C(NCc1ccc(F)cc1)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1ccccc12 ZINC000006143830 193883057 /nfs/dbraw/zinc/88/30/57/193883057.db2.gz QKTHKINOSCUXBI-UHFFFAOYSA-N 0 0 437.434 3.946 50 5 IHBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000000803499 132230582 /nfs/dbraw/zinc/23/05/82/132230582.db2.gz PVEQWSPNCJEJJK-UHFFFAOYSA-N 0 0 434.452 3.711 50 5 IHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004120498 132269987 /nfs/dbraw/zinc/26/99/87/132269987.db2.gz QSOFWYKLHNGPFW-UHFFFAOYSA-N 0 0 440.500 3.695 50 5 IHBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000008997255 132300217 /nfs/dbraw/zinc/30/02/17/132300217.db2.gz MPDJOWPJNWWJJM-UHFFFAOYSA-N 0 0 436.424 3.529 50 5 IHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009254499 132311249 /nfs/dbraw/zinc/31/12/49/132311249.db2.gz KGBZKHVQAJOWOE-UHFFFAOYSA-N 0 0 430.461 3.873 50 5 IHBARN O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1)c1ccco1 ZINC000009290887 132312756 /nfs/dbraw/zinc/31/27/56/132312756.db2.gz MPHNNDIJQLAPEM-UHFFFAOYSA-N 0 0 436.424 3.529 50 5 IHBARN Cc1noc(/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1[N+](=O)[O-] ZINC000009295510 132312891 /nfs/dbraw/zinc/31/28/91/132312891.db2.gz XVWJGEICOPQPJY-FMIVXFBMSA-N 0 0 448.479 3.789 50 5 IHBARN Cc1sc2nc(COC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C ZINC000009631644 132323974 /nfs/dbraw/zinc/32/39/74/132323974.db2.gz FSYJTRIETSKHDG-UHFFFAOYSA-N 0 0 442.497 3.857 50 5 IHBARN O=C(Nc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1)c1ccccc1 ZINC000009805847 132329309 /nfs/dbraw/zinc/32/93/09/132329309.db2.gz VOFROSCWMSSPJX-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN CC(C)C(=O)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000036010126 519451756 /nfs/dbraw/zinc/45/17/56/519451756.db2.gz AQYDJLYGXVEQAB-OAQYLSRUSA-N 0 0 426.517 3.611 50 5 IHBARN CCOc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000012588219 521065894 /nfs/dbraw/zinc/06/58/94/521065894.db2.gz WMHYCANZKJRPGC-UHFFFAOYSA-N 0 0 443.239 3.861 50 5 IHBARN COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1OC(F)F ZINC000012591219 522929675 /nfs/dbraw/zinc/92/96/75/522929675.db2.gz AHKHDVIAZWNZJI-HXPMCKFVSA-N 0 0 449.410 3.950 50 5 IHBARN COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)s2)cc1 ZINC000012589230 523193862 /nfs/dbraw/zinc/19/38/62/523193862.db2.gz VQGVJZUGZUHELQ-UHFFFAOYSA-N 0 0 438.509 3.998 50 5 IHBARN COc1ccc(-c2noc(N3CCC[C@H](C(=O)Nc4cccc([N+](=O)[O-])c4C)C3)n2)cc1 ZINC000020530659 523299043 /nfs/dbraw/zinc/29/90/43/523299043.db2.gz GNNKYBGBLWVNJY-INIZCTEOSA-N 0 0 437.456 3.817 50 5 IHBARN Cc1cccc(-c2nc(C)c(C)c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n2)c1 ZINC000035889669 524118515 /nfs/dbraw/zinc/11/85/15/524118515.db2.gz ZDGALSIPEHIETQ-UHFFFAOYSA-N 0 0 431.496 3.939 50 5 IHBARN COc1ccc(NC(=O)CSc2n[nH]c(COc3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1 ZINC000012537532 524508397 /nfs/dbraw/zinc/50/83/97/524508397.db2.gz PECANMTVGLQZHV-UHFFFAOYSA-N 0 0 449.876 3.685 50 5 IHBARN Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012868726 525038757 /nfs/dbraw/zinc/03/87/57/525038757.db2.gz KLZPEUXNDQDWNU-UHFFFAOYSA-N 0 0 431.514 3.649 50 5 IHBARN Cc1ccccc1C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000035887885 525047090 /nfs/dbraw/zinc/04/70/90/525047090.db2.gz IUFPUSREBAXOEE-UHFFFAOYSA-N 0 0 445.523 3.863 50 5 IHBARN COc1ccc2[nH]c(Sc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])nc2c1 ZINC000012560078 525682990 /nfs/dbraw/zinc/68/29/90/525682990.db2.gz QYIXPDOMRCQJFJ-UHFFFAOYSA-N 0 0 448.526 3.806 50 5 IHBARN Cc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887878 526114013 /nfs/dbraw/zinc/11/40/13/526114013.db2.gz YQBBVKMHMBWCPC-UHFFFAOYSA-N 0 0 445.523 3.863 50 5 IHBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccccc1N1CCOCC1 ZINC000012517107 526146765 /nfs/dbraw/zinc/14/67/65/526146765.db2.gz AGQFZGSVXFSSNL-OAHLLOKOSA-N 0 0 432.908 3.544 50 5 IHBARN Cc1nc(C)c(-c2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)o2)s1 ZINC000024716371 526686817 /nfs/dbraw/zinc/68/68/17/526686817.db2.gz SDNAHGAHNGDBRZ-UHFFFAOYSA-N 0 0 432.531 3.634 50 5 IHBARN O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000012904852 526701802 /nfs/dbraw/zinc/70/18/02/526701802.db2.gz SNAGQIPIJXBNQE-UHFFFAOYSA-N 0 0 449.872 3.671 50 5 IHBARN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000035887871 526729816 /nfs/dbraw/zinc/72/98/16/526729816.db2.gz MCHTUPZFZHXTMG-UHFFFAOYSA-N 0 0 431.496 3.555 50 5 IHBARN O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009322590 526893151 /nfs/dbraw/zinc/89/31/51/526893151.db2.gz BFJPLIYKYJGMJR-UHFFFAOYSA-N 0 0 444.875 3.641 50 5 IHBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1 ZINC000012563543 527334595 /nfs/dbraw/zinc/33/45/95/527334595.db2.gz CMNZGVKSVPJBJB-UHFFFAOYSA-N 0 0 430.921 3.745 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl ZINC000000808513 527375669 /nfs/dbraw/zinc/37/56/69/527375669.db2.gz IOKMHPCIISQYDU-UHFFFAOYSA-N 0 0 445.884 3.979 50 5 IHBARN Cn1ccnc1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012580125 527466461 /nfs/dbraw/zinc/46/64/61/527466461.db2.gz LNLOXMZYVSAXSF-LJQANCHMSA-N 0 0 443.529 3.607 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002343696 555770523 /nfs/dbraw/zinc/77/05/23/555770523.db2.gz MOQHLWMNFGQHKM-UHFFFAOYSA-N 0 0 443.507 3.778 50 5 IHBARN CCCc1nc2ccccc2n2c(-c3ccc(OC)cc3)c3c(c12)n(C)c(=O)n(C)c3=O ZINC000002843758 555836644 /nfs/dbraw/zinc/83/66/44/555836644.db2.gz VBCJUDCREDXTCM-UHFFFAOYSA-N 0 0 428.492 3.666 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000011027610 556444951 /nfs/dbraw/zinc/44/49/51/556444951.db2.gz VPOFZCXJAVTAMJ-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000013591062 556529341 /nfs/dbraw/zinc/52/93/41/556529341.db2.gz YASQTVJBZQNORK-CQSZACIVSA-N 0 0 433.416 3.872 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1F ZINC000015821331 556553535 /nfs/dbraw/zinc/55/35/35/556553535.db2.gz HMWXGYRKCGTXFL-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN CC[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C1CCOCC1 ZINC000072307289 556562199 /nfs/dbraw/zinc/56/21/99/556562199.db2.gz FCVPYSXXYSQNFP-SFHVURJKSA-N 0 0 425.551 3.777 50 5 IHBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(I)o1 ZINC000013600966 556701347 /nfs/dbraw/zinc/70/13/47/556701347.db2.gz DZHMWHQAMBDCIB-WDZFZDKYSA-N 0 0 444.568 3.790 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccccc2[N+](=O)[O-])C1=O ZINC000013732846 556720190 /nfs/dbraw/zinc/72/01/90/556720190.db2.gz OMMUFFDOCUDYMZ-OAQYLSRUSA-N 0 0 429.436 3.556 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022997432 556839563 /nfs/dbraw/zinc/83/95/63/556839563.db2.gz UEAMCGKKZXUWCT-UHFFFAOYSA-N 0 0 444.488 3.713 50 5 IHBARN CCCCCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1nc(C)c(C(=O)OCC)s1 ZINC000011232930 556978394 /nfs/dbraw/zinc/97/83/94/556978394.db2.gz YUYPXVGITABBDF-UHFFFAOYSA-N 0 0 437.522 3.573 50 5 IHBARN O=C(c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)N1NC=C[C@]1(O)C(F)(F)F ZINC000013960359 557006478 /nfs/dbraw/zinc/00/64/78/557006478.db2.gz GCYIXDYKERKIFM-HNNXBMFYSA-N 0 0 433.726 3.503 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1n[nH]c(-c2ccccc2)n1 ZINC000023176952 557035124 /nfs/dbraw/zinc/03/51/24/557035124.db2.gz XWYYNQHMHKGDNZ-UHFFFAOYSA-N 0 0 445.526 3.706 50 5 IHBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017208833 557038809 /nfs/dbraw/zinc/03/88/09/557038809.db2.gz XFPPICNEKMEORL-CYBMUJFWSA-N 0 0 447.238 3.677 50 5 IHBARN CCOc1ccc(N2C[C@@H](C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1 ZINC000010904266 557090589 /nfs/dbraw/zinc/09/05/89/557090589.db2.gz MNGNNZHFXABAKU-HNNXBMFYSA-N 0 0 431.876 3.658 50 5 IHBARN Cc1ccccc1OCC(=O)Nc1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000000754618 557167919 /nfs/dbraw/zinc/16/79/19/557167919.db2.gz WQOKFPUVYOIAQV-UHFFFAOYSA-N 0 0 431.404 3.721 50 5 IHBARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1 ZINC000000757974 557167990 /nfs/dbraw/zinc/16/79/90/557167990.db2.gz QYHNBWAIMRRWQY-INIZCTEOSA-N 0 0 447.314 3.789 50 5 IHBARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-] ZINC000024886671 557177108 /nfs/dbraw/zinc/17/71/08/557177108.db2.gz HRIDGUJGHNDNMO-UHFFFAOYSA-N 0 0 445.781 3.743 50 5 IHBARN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000145672962 557200972 /nfs/dbraw/zinc/20/09/72/557200972.db2.gz QNASOTMEVBTJTG-JOCHJYFZSA-N 0 0 426.494 3.828 50 5 IHBARN COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000018059525 557233925 /nfs/dbraw/zinc/23/39/25/557233925.db2.gz GFEQTTSYRQKZLP-VSKRKVRLSA-N 0 0 445.431 3.655 50 5 IHBARN CNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1 ZINC000102433083 557322575 /nfs/dbraw/zinc/32/25/75/557322575.db2.gz QXCZCRCXPRBCMC-VBKFSLOCSA-N 0 0 431.448 3.923 50 5 IHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000103002664 557415452 /nfs/dbraw/zinc/41/54/52/557415452.db2.gz NCUNSLYYVYSWPP-YPAWHYETSA-N 0 0 445.431 3.655 50 5 IHBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000103497180 557437910 /nfs/dbraw/zinc/43/79/10/557437910.db2.gz KLUULKRWGIQZJD-LSDHHAIUSA-N 0 0 447.513 3.917 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(F)cc4)c(O)c23)cc1 ZINC000103614563 557439230 /nfs/dbraw/zinc/43/92/30/557439230.db2.gz AGRSOIUWNDUISI-PZJWPPBQSA-N 0 0 430.395 3.516 50 5 IHBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002231037 562926469 /nfs/dbraw/zinc/92/64/69/562926469.db2.gz JKYNNHUUDRTBLB-UHFFFAOYSA-N 0 0 427.508 3.882 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000008666797 562960587 /nfs/dbraw/zinc/96/05/87/562960587.db2.gz IUASUIIGFJBXKQ-UHFFFAOYSA-N 0 0 441.893 3.540 50 5 IHBARN Cc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl ZINC000019852097 563023170 /nfs/dbraw/zinc/02/31/70/563023170.db2.gz IIGNJMNQHUVVPJ-UHFFFAOYSA-N 0 0 432.908 3.943 50 5 IHBARN COc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000000990646 568648289 /nfs/dbraw/zinc/64/82/89/568648289.db2.gz CIAUFPVTLWOFKJ-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN Cc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001146601 568661036 /nfs/dbraw/zinc/66/10/36/568661036.db2.gz IIHSGAINTSIOPT-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000001166085 568664902 /nfs/dbraw/zinc/66/49/02/568664902.db2.gz KCEKLXUYQLMUCD-ZDUSSCGKSA-N 0 0 429.498 3.696 50 5 IHBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])c1 ZINC000015166410 568731783 /nfs/dbraw/zinc/73/17/83/568731783.db2.gz JMMWLTIHNGATIQ-UHFFFAOYSA-N 0 0 433.486 3.766 50 5 IHBARN CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000001190624 568736633 /nfs/dbraw/zinc/73/66/33/568736633.db2.gz PZQDIQULBGDZJG-KRWDZBQOSA-N 0 0 425.426 3.791 50 5 IHBARN O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000015391488 568761689 /nfs/dbraw/zinc/76/16/89/568761689.db2.gz UVYJZIAGXQPVBR-UHFFFAOYSA-N 0 0 425.875 3.660 50 5 IHBARN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015470976 568784630 /nfs/dbraw/zinc/78/46/30/568784630.db2.gz PEAGSAJXDOJWTF-UHFFFAOYSA-N 0 0 440.500 3.695 50 5 IHBARN C[C@@H](OC(=O)CCc1ccc2c(c1)OCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012949538 568871876 /nfs/dbraw/zinc/87/18/76/568871876.db2.gz QQSHUDGVOCLLOF-CYBMUJFWSA-N 0 0 425.397 3.653 50 5 IHBARN CSc1ccc([N+](=O)[O-])c(C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000016197274 568872541 /nfs/dbraw/zinc/87/25/41/568872541.db2.gz VNEJGNBQVXNJHG-LBPRGKRZSA-N 0 0 428.466 3.654 50 5 IHBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013003526 568898469 /nfs/dbraw/zinc/89/84/69/568898469.db2.gz UKMYLJGIMGLCBO-NSDYXAQKSA-N 0 0 432.517 3.963 50 5 IHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1nncs1 ZINC000001817586 568915660 /nfs/dbraw/zinc/91/56/60/568915660.db2.gz MDVIMLMHLPQNFF-OAHLLOKOSA-N 0 0 440.824 3.956 50 5 IHBARN CCOC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OCC)c2c(c1)oc(=O)c1ccccc12 ZINC000000627677 568924476 /nfs/dbraw/zinc/92/44/76/568924476.db2.gz ZKSQWJAJUIHRCI-KBPBESRZSA-N 0 0 428.437 3.607 50 5 biogenic IHBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@@H]1CCCO1 ZINC000008792362 568927297 /nfs/dbraw/zinc/92/72/97/568927297.db2.gz SNFQBHRFUKTLQS-RDJZCZTQSA-N 0 0 441.487 3.654 50 5 biogenic IHBARN CC(=O)N1N=C(c2cccnc2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819772 568966770 /nfs/dbraw/zinc/96/67/70/568966770.db2.gz HAYMCAHSVYWJKJ-OAQYLSRUSA-N 0 0 449.379 3.929 50 5 IHBARN CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878456 569094463 /nfs/dbraw/zinc/09/44/63/569094463.db2.gz LDVGFPLBWXMMNL-UHFFFAOYSA-N 0 0 428.430 3.512 50 5 IHBARN COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CSc2ccccc2)cc1=O ZINC000010255041 569153947 /nfs/dbraw/zinc/15/39/47/569153947.db2.gz DUVJBRAFUVDXGW-UHFFFAOYSA-N 0 0 425.466 3.696 50 5 IHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(Sc3n[nH]c(C(C)(C)C)n3)c([N+](=O)[O-])c2)C1 ZINC000014069258 569157649 /nfs/dbraw/zinc/15/76/49/569157649.db2.gz FZVMQJHOCUISJC-LBPRGKRZSA-N 0 0 439.563 3.582 50 5 IHBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002216879 569203770 /nfs/dbraw/zinc/20/37/70/569203770.db2.gz OWZUPGMIGNUPAI-UHFFFAOYSA-N 0 0 443.507 3.696 50 5 IHBARN COc1ccc(C(=O)Nn2c(=O)c3ccccc3nc2-c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000027528062 569263429 /nfs/dbraw/zinc/26/34/29/569263429.db2.gz UVFMIYOVMBJWEB-UHFFFAOYSA-N 0 0 434.383 3.503 50 5 IHBARN Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000009029901 569292936 /nfs/dbraw/zinc/29/29/36/569292936.db2.gz HYVFDPHWUIUULH-UHFFFAOYSA-N 0 0 427.530 3.567 50 5 IHBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(Br)cn1 ZINC000009288362 569295069 /nfs/dbraw/zinc/29/50/69/569295069.db2.gz HPTASXXTACUYAF-UHFFFAOYSA-N 0 0 436.247 3.533 50 5 IHBARN CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000009846214 569298203 /nfs/dbraw/zinc/29/82/03/569298203.db2.gz JHGZDWMTHULBSH-UHFFFAOYSA-N 0 0 433.511 3.839 50 5 IHBARN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009971843 569298654 /nfs/dbraw/zinc/29/86/54/569298654.db2.gz RUGXBTJXPMVRKU-QGZVFWFLSA-N 0 0 447.513 3.566 50 5 IHBARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)CC1=O ZINC000010462059 569300231 /nfs/dbraw/zinc/30/02/31/569300231.db2.gz LUFIWVNQOJPOSQ-OAHLLOKOSA-N 0 0 442.447 3.573 50 5 IHBARN Cc1ccc(NC2=N[C@@H](c3cc([N+](=O)[O-])ccc3Cl)n3c(=O)cc(C)nc3N2)c(C)c1 ZINC000002438999 569303246 /nfs/dbraw/zinc/30/32/46/569303246.db2.gz UZDONODWKCECSF-LJQANCHMSA-N 0 0 438.875 3.980 50 5 IHBARN COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1F ZINC000012988993 569305976 /nfs/dbraw/zinc/30/59/76/569305976.db2.gz UPGDFFALGHVWID-UHFFFAOYSA-N 0 0 439.443 3.961 50 5 IHBARN CCCN(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000013097193 569309730 /nfs/dbraw/zinc/30/97/30/569309730.db2.gz UJVLSDTURFGUPU-UHFFFAOYSA-N 0 0 443.891 3.644 50 5 IHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccco1 ZINC000013117368 569310924 /nfs/dbraw/zinc/31/09/24/569310924.db2.gz SPFWCQWIDPNDOK-UHFFFAOYSA-N 0 0 427.364 3.733 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1nc(-c2ccccc2)c(C)s1 ZINC000079062556 569324187 /nfs/dbraw/zinc/32/41/87/569324187.db2.gz KBUABQWJAQGTDW-UHFFFAOYSA-N 0 0 433.511 3.556 50 5 IHBARN COc1cccc(-c2c[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3C)n2)c1 ZINC000079105666 569325763 /nfs/dbraw/zinc/32/57/63/569325763.db2.gz MTXAESZXDFILHW-IBGZPJMESA-N 0 0 442.497 3.828 50 5 IHBARN Nc1nc(N2CCN(Cc3ccccc3)CC2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-] ZINC000020291600 569359354 /nfs/dbraw/zinc/35/93/54/569359354.db2.gz XUNVVVVVQTZLDG-UHFFFAOYSA-N 0 0 439.907 3.686 50 5 IHBARN CC(=O)Nc1nc(C(=O)O[C@@H](c2ccc(Br)cc2)C(C)(C)[N+](=O)[O-])cs1 ZINC000096013367 569380111 /nfs/dbraw/zinc/38/01/11/569380111.db2.gz ZJMWJLQFBWLGJV-ZDUSSCGKSA-N 0 0 442.291 3.817 50 5 IHBARN Nn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 ZINC000002629765 569412052 /nfs/dbraw/zinc/41/20/52/569412052.db2.gz BZVWSMZQRYVYRN-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN COCCN(CC(=O)N1CCc2ccccc21)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002635386 569412954 /nfs/dbraw/zinc/41/29/54/569412954.db2.gz KZWJODSXWSDYCN-UHFFFAOYSA-N 0 0 438.509 3.760 50 5 IHBARN CCOc1c(O)ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-] ZINC000002744401 569419795 /nfs/dbraw/zinc/41/97/95/569419795.db2.gz OHVQIOCIJLSKJN-QGZVFWFLSA-N 0 0 427.442 3.776 50 5 IHBARN COC(=O)c1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)cc([N+](=O)[O-])c1 ZINC000002875593 569423858 /nfs/dbraw/zinc/42/38/58/569423858.db2.gz JZTKCRLBLLXJOI-UHFFFAOYSA-N 0 0 449.419 3.895 50 5 IHBARN O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945855 569428187 /nfs/dbraw/zinc/42/81/87/569428187.db2.gz SLCWLBBCDIUPIC-OAQYLSRUSA-N 0 0 438.459 3.620 50 5 IHBARN C[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057218106 569430144 /nfs/dbraw/zinc/43/01/44/569430144.db2.gz UVCQMJKVDZARKS-SFHVURJKSA-N 0 0 439.537 3.732 50 5 IHBARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn3c(=O)c4ccccc4nc23)CC1 ZINC000002957263 569432485 /nfs/dbraw/zinc/43/24/85/569432485.db2.gz KIBLYWHXNPQDCZ-UHFFFAOYSA-N 0 0 432.911 3.772 50 5 IHBARN C[C@H](C(=O)Nc1c(F)cccc1F)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057460468 569435338 /nfs/dbraw/zinc/43/53/38/569435338.db2.gz WADBDVCFFQOIIO-CQSZACIVSA-N 0 0 441.438 3.570 50 5 IHBARN CCc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057509117 569438383 /nfs/dbraw/zinc/43/83/83/569438383.db2.gz RKWOJVINWNFPNF-QGZVFWFLSA-N 0 0 433.512 3.855 50 5 IHBARN C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057648144 569440615 /nfs/dbraw/zinc/44/06/15/569440615.db2.gz UZBQZNSYCBNMGB-OAHLLOKOSA-N 0 0 439.903 3.946 50 5 IHBARN COc1ccc(S(=O)(=O)NC(C)(C)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000058306501 569452784 /nfs/dbraw/zinc/45/27/84/569452784.db2.gz XUUFAKRDUYRDIG-UHFFFAOYSA-N 0 0 429.292 3.580 50 5 IHBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccco1 ZINC000003877967 569456774 /nfs/dbraw/zinc/45/67/74/569456774.db2.gz XRRUXLMTSHFUPQ-LBPRGKRZSA-N 0 0 437.692 3.601 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000003959829 569457213 /nfs/dbraw/zinc/45/72/13/569457213.db2.gz KZDHWXRVPKVGAW-NRFANRHFSA-N 0 0 429.432 3.749 50 5 IHBARN O=C1CN(C2CCCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008743588 569472992 /nfs/dbraw/zinc/47/29/92/569472992.db2.gz RKMYFNRTXRSITN-QPPBQGQZSA-N 0 0 444.491 3.704 50 5 IHBARN CC(C)(C)c1ccc(CN(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008869806 569480464 /nfs/dbraw/zinc/48/04/64/569480464.db2.gz JWBSFBCYTABQNI-FQEVSTJZSA-N 0 0 430.526 3.722 50 5 IHBARN CS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1[N+](=O)[O-] ZINC000040069923 569485607 /nfs/dbraw/zinc/48/56/07/569485607.db2.gz GWVJHORIZCTZNH-UHFFFAOYSA-N 0 0 428.388 3.610 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000008927103 569487301 /nfs/dbraw/zinc/48/73/01/569487301.db2.gz XUCNCCCCVAKGJT-MOSHPQCFSA-N 0 0 432.392 3.913 50 5 IHBARN Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cccc1[N+](=O)[O-] ZINC000008946981 569489136 /nfs/dbraw/zinc/48/91/36/569489136.db2.gz HPSMWRFINIJNLV-QHCPKHFHSA-N 0 0 438.484 3.606 50 5 IHBARN Cc1c(C(=O)N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cccc1[N+](=O)[O-] ZINC000040150291 569493167 /nfs/dbraw/zinc/49/31/67/569493167.db2.gz CGLDABCKURHUCA-UHFFFAOYSA-N 0 0 447.289 3.552 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCC[C@H]2CCc2ccccc2)c(S(=O)(=O)N2CCCC2)c1 ZINC000040153826 569493606 /nfs/dbraw/zinc/49/36/06/569493606.db2.gz GYAJPJVTUCIUBU-IBGZPJMESA-N 0 0 429.542 3.981 50 5 IHBARN Cc1ccc(C2=N/C(=C\c3cc4c(cc3Br)OCO4)C(=O)O2)cc1[N+](=O)[O-] ZINC000009043952 569498015 /nfs/dbraw/zinc/49/80/15/569498015.db2.gz WHRWEOHEIAOAOZ-PQMHYQBVSA-N 0 0 431.198 3.739 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1nn(-c2cccc(Cl)c2)ccc1=O ZINC000009065973 569499846 /nfs/dbraw/zinc/49/98/46/569499846.db2.gz VAFVZEGCEDJURA-UHFFFAOYSA-N 0 0 449.648 3.809 50 5 IHBARN C[C@@H]1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C[C@H](C)O1 ZINC000009067077 569499919 /nfs/dbraw/zinc/49/99/19/569499919.db2.gz FMFLTPRZTDLLPY-GASCZTMLSA-N 0 0 430.482 3.539 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(OCC(C)C)c(OC)c1 ZINC000009124980 569504548 /nfs/dbraw/zinc/50/45/48/569504548.db2.gz WVFDKLXXYXEVLY-AWEZNQCLSA-N 0 0 446.456 3.831 50 5 IHBARN COc1ccc(-n2nnnc2Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000009128546 569505461 /nfs/dbraw/zinc/50/54/61/569505461.db2.gz IOADPOGCLPXBMP-UHFFFAOYSA-N 0 0 433.449 3.961 50 5 IHBARN COc1ccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)cc1 ZINC000009316619 569522265 /nfs/dbraw/zinc/52/22/65/569522265.db2.gz YPMKOHVKGFTRSJ-UHFFFAOYSA-N 0 0 430.420 3.922 50 5 IHBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1 ZINC000009335156 569523306 /nfs/dbraw/zinc/52/33/06/569523306.db2.gz DYKOAPYZERGALM-UHFFFAOYSA-N 0 0 430.844 3.695 50 5 IHBARN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000009364159 569526032 /nfs/dbraw/zinc/52/60/32/569526032.db2.gz YJCHGSORDZFEHN-UHFFFAOYSA-N 0 0 429.483 3.738 50 5 IHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br ZINC000009369957 569526801 /nfs/dbraw/zinc/52/68/01/569526801.db2.gz GELQXPCHVGBPDW-UHFFFAOYSA-N 0 0 448.302 3.884 50 5 IHBARN CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(c2)oc(=O)c2ccccc32)n1 ZINC000009419627 569532535 /nfs/dbraw/zinc/53/25/35/569532535.db2.gz ZNEHMVAPRCGURA-UHFFFAOYSA-N 0 0 438.461 3.526 50 5 IHBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000009426391 569533323 /nfs/dbraw/zinc/53/33/23/569533323.db2.gz FBZRLLXCKQXTBI-UHFFFAOYSA-N 0 0 437.905 3.596 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009459760 569536832 /nfs/dbraw/zinc/53/68/32/569536832.db2.gz WHVDSSFOLVXIRF-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1 ZINC000009562873 569547408 /nfs/dbraw/zinc/54/74/08/569547408.db2.gz AANAVIWKVYUXSB-UHFFFAOYSA-N 0 0 426.292 3.758 50 5 IHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000143600415 569563232 /nfs/dbraw/zinc/56/32/32/569563232.db2.gz FKUSPIUAIQCNHS-YTFSRNRJSA-N 0 0 443.459 3.950 50 5 IHBARN CCC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000009763171 569566579 /nfs/dbraw/zinc/56/65/79/569566579.db2.gz GTKYBPBWVCFYGE-UHFFFAOYSA-N 0 0 425.470 3.714 50 5 IHBARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cc2)CC1=O ZINC000010462035 569582439 /nfs/dbraw/zinc/58/24/39/569582439.db2.gz ZIIZBCMZXWQOFG-OAHLLOKOSA-N 0 0 442.447 3.573 50 5 IHBARN COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001141050 132237246 /nfs/dbraw/zinc/23/72/46/132237246.db2.gz JDIFLDUKAOSEJK-UHFFFAOYSA-N 0 0 444.390 3.899 50 5 IHBARN O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000010186616 132243204 /nfs/dbraw/zinc/24/32/04/132243204.db2.gz ZEUQVRKVBPUWKB-UHFFFAOYSA-N 0 0 439.859 3.794 50 5 IHBARN Cn1nc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000004172280 132270763 /nfs/dbraw/zinc/27/07/63/132270763.db2.gz YTURFRALSGOWRO-UHFFFAOYSA-N 0 0 441.491 3.835 50 5 IHBARN Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 ZINC000008385426 132281119 /nfs/dbraw/zinc/28/11/19/132281119.db2.gz NABDEIYGHUFNNV-UHFFFAOYSA-N 0 0 434.905 3.520 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)c1 ZINC000008453613 132282380 /nfs/dbraw/zinc/28/23/80/132282380.db2.gz CJBVFLOJHXWIEH-UHFFFAOYSA-N 0 0 449.838 3.778 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc4cccc(Cl)c43)CC2)cc1 ZINC000008856166 132296430 /nfs/dbraw/zinc/29/64/30/132296430.db2.gz COFLALQJXFXHKJ-UHFFFAOYSA-N 0 0 431.901 3.912 50 5 IHBARN COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000009971664 132333362 /nfs/dbraw/zinc/33/33/62/132333362.db2.gz WHKYMBQRRIEGEZ-UHFFFAOYSA-N 0 0 447.495 3.573 50 5 IHBARN CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000012380091 518346052 /nfs/dbraw/zinc/34/60/52/518346052.db2.gz KPSLDZRRZSMYNL-QQNJPBSNSA-N 0 0 438.439 3.674 50 5 IHBARN CCN(CC)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1 ZINC000003000083 520440179 /nfs/dbraw/zinc/44/01/79/520440179.db2.gz GNKPSQROFQEDHV-PDGQHHTCSA-N 0 0 446.301 3.997 50 5 IHBARN CCOC(=O)N1CCN(C(=O)c2ccc3c4nc5ccccc5n4c(=S)[nH]c3c2)CC1 ZINC000020643556 520950525 /nfs/dbraw/zinc/95/05/25/520950525.db2.gz MQZXHYPSNMLZRP-UHFFFAOYSA-N 0 0 435.509 3.613 50 5 IHBARN CCOc1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)c([N+](=O)[O-])c1 ZINC000022079138 521069437 /nfs/dbraw/zinc/06/94/37/521069437.db2.gz BVAHEXODRDWKAH-UHFFFAOYSA-N 0 0 429.483 3.982 50 5 IHBARN CCOC(=O)[C@@H]([C@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020678176 521087430 /nfs/dbraw/zinc/08/74/30/521087430.db2.gz OFYSMCQJJSYCAV-OXQOHEQNSA-N 0 0 434.514 3.764 50 5 IHBARN CCOC(=O)[C@H]([C@@H](C)CC)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020678172 521273422 /nfs/dbraw/zinc/27/34/22/521273422.db2.gz OFYSMCQJJSYCAV-JXFKEZNVSA-N 0 0 434.514 3.764 50 5 IHBARN CCOC(=O)c1ccc(N2C(=O)[C@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1 ZINC000012410955 521485531 /nfs/dbraw/zinc/48/55/31/521485531.db2.gz IUNJKFPSVOMUDO-AEFFLSMTSA-N 0 0 443.506 3.519 50 5 IHBARN COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000009667701 523783619 /nfs/dbraw/zinc/78/36/19/523783619.db2.gz ISWOXSFFOMLGEW-UHFFFAOYSA-N 0 0 449.423 3.764 50 5 IHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnc4cc(F)c(F)cc43)c([N+](=O)[O-])c2)C1 ZINC000012634085 524243092 /nfs/dbraw/zinc/24/30/92/524243092.db2.gz PZMZFBPOTZFCCN-GFCCVEGCSA-N 0 0 436.440 3.633 50 5 IHBARN Cc1cc(C)c2c(n1)sc(C(=O)N1CCOCC1)c2NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012562119 524348942 /nfs/dbraw/zinc/34/89/42/524348942.db2.gz GCWLZMBSGJXCEM-UHFFFAOYSA-N 0 0 440.481 3.546 50 5 IHBARN COc1ccc(N2C(=O)CSC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1 ZINC000034924511 524390074 /nfs/dbraw/zinc/39/00/74/524390074.db2.gz XQNYLHUGVIYOOX-UHFFFAOYSA-N 0 0 441.509 3.624 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C[S@](=O)Cc1nc(-c2ccc(C)cc2)oc1C ZINC000020737590 525467889 /nfs/dbraw/zinc/46/78/89/525467889.db2.gz BOIALWLCVQDXSN-HKBQPEDESA-N 0 0 443.481 3.763 50 5 IHBARN O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000018046865 526579382 /nfs/dbraw/zinc/57/93/82/526579382.db2.gz GWESTQZINKTOOS-GOSISDBHSA-N 0 0 429.473 3.752 50 5 IHBARN NC(=O)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012515072 527058992 /nfs/dbraw/zinc/05/89/92/527058992.db2.gz LQLYEFMEOCXULD-UHFFFAOYSA-N 0 0 436.390 3.568 50 5 IHBARN Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000015729583 527202586 /nfs/dbraw/zinc/20/25/86/527202586.db2.gz CPPFIEZKYQOXLG-UHFFFAOYSA-N 0 0 435.827 3.903 50 5 IHBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccccc1Cl ZINC000015799940 527458560 /nfs/dbraw/zinc/45/85/60/527458560.db2.gz SQOJTHLXMHKVNV-UHFFFAOYSA-N 0 0 439.324 3.739 50 5 IHBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012808342 527606312 /nfs/dbraw/zinc/60/63/12/527606312.db2.gz JXYWSEQZWHAIIO-VQHVLOKHSA-N 0 0 427.888 3.816 50 5 IHBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(-c1ccccc1OC)c2=O ZINC000004326736 556336851 /nfs/dbraw/zinc/33/68/51/556336851.db2.gz LXPWECCDVYRJCI-UHFFFAOYSA-N 0 0 429.480 3.637 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000229908510 556406934 /nfs/dbraw/zinc/40/69/34/556406934.db2.gz QYGAIPNYDYKXHJ-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000229921892 556408858 /nfs/dbraw/zinc/40/88/58/556408858.db2.gz OZVWQMZSXNUHBB-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN NC(=O)CCc1nnc(SCc2nc3ccccc3c3ccccc23)n1C[C@H]1CCCO1 ZINC000028945970 556465000 /nfs/dbraw/zinc/46/50/00/556465000.db2.gz FJNMSDXQTVBNFI-MRXNPFEDSA-N 0 0 447.564 3.869 50 5 IHBARN COc1ccc(-n2ccnc2SCCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000032903421 556539633 /nfs/dbraw/zinc/53/96/33/556539633.db2.gz NOJLIEXUQBLALT-UHFFFAOYSA-N 0 0 428.470 3.919 50 5 IHBARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000136011144 556641118 /nfs/dbraw/zinc/64/11/18/556641118.db2.gz ZGJQSPINOPAOTC-FDFHNCONSA-N 0 0 445.431 3.655 50 5 IHBARN O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3ccc(F)cc3)nn12 ZINC000013512839 556666724 /nfs/dbraw/zinc/66/67/24/556666724.db2.gz DQAGJCDDJDHXQN-WQRHYEAKSA-N 0 0 434.408 3.673 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000248232417 556676885 /nfs/dbraw/zinc/67/68/85/556676885.db2.gz AVKPDODUWHDKSE-NCYKPQTJSA-N 0 0 445.475 3.725 50 5 IHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])c1 ZINC000072313923 556694779 /nfs/dbraw/zinc/69/47/79/556694779.db2.gz PUHYDEUYLPJYDX-UNMCSNQZSA-N 0 0 445.541 3.958 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013660932 556707823 /nfs/dbraw/zinc/70/78/23/556707823.db2.gz BTYKVKZKPFZZEW-QHAWAJNXSA-N 0 0 433.395 3.785 50 5 IHBARN O=C(Nc1ccccc1OCCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000062579951 556835431 /nfs/dbraw/zinc/83/54/31/556835431.db2.gz KPCMFOHXFOIKRC-UHFFFAOYSA-N 0 0 447.495 3.965 50 5 IHBARN COc1ccc(-c2noc([C@@H](NC(=O)COc3ccccc3[N+](=O)[O-])C(C)C)n2)cc1 ZINC000334161340 556837278 /nfs/dbraw/zinc/83/72/78/556837278.db2.gz AIECEKWJZLFXHY-IBGZPJMESA-N 0 0 426.429 3.546 50 5 IHBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)nc12 ZINC000019644446 556839103 /nfs/dbraw/zinc/83/91/03/556839103.db2.gz OHQDZBQKWZKRKS-UHFFFAOYSA-N 0 0 446.452 3.917 50 5 IHBARN O=C1[C@H](Oc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2Br)N1C[C@H]1CCCO1 ZINC000247351329 556999115 /nfs/dbraw/zinc/99/91/15/556999115.db2.gz VYQQJIMWPYKOMF-AYOQOUSVSA-N 0 0 447.285 3.867 50 5 IHBARN COC(=O)c1c(C)c(C(=O)N2CCCCC2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000676510 557134075 /nfs/dbraw/zinc/13/40/75/557134075.db2.gz RHHNXEXLXPEQAX-UHFFFAOYSA-N 0 0 431.470 3.630 50 5 IHBARN CC1CCN(c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2[N+](=O)[O-])CC1 ZINC000018005169 557143070 /nfs/dbraw/zinc/14/30/70/557143070.db2.gz MXJLZJFLAXKIPW-GOSISDBHSA-N 0 0 425.485 3.743 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1OC ZINC000000787082 557175846 /nfs/dbraw/zinc/17/58/46/557175846.db2.gz AYEMNPXYQMUAFQ-UHFFFAOYSA-N 0 0 427.486 3.921 50 5 IHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[C@H]1C(=O)Nc1ccccc1 ZINC000024992500 557188017 /nfs/dbraw/zinc/18/80/17/557188017.db2.gz MJBGCDIDMRWQFC-QHCPKHFHSA-N 0 0 425.488 3.784 50 5 IHBARN N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1 ZINC000100674563 557269099 /nfs/dbraw/zinc/26/90/99/557269099.db2.gz GRJINBIRGHNVOF-UHFFFAOYSA-N 0 0 427.508 3.564 50 5 IHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000102764141 557381196 /nfs/dbraw/zinc/38/11/96/557381196.db2.gz OZVWQMZSXNUHBB-BHIFYINESA-N 0 0 445.431 3.655 50 5 IHBARN CC[C@H](C)n1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000103181335 557425686 /nfs/dbraw/zinc/42/56/86/557425686.db2.gz HFRHKGXCTWYQSZ-DLBZAZTESA-N 0 0 429.524 3.899 50 5 IHBARN COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)COc1ccc(OC)cc1[N+](=O)[O-] ZINC000024990976 557829945 /nfs/dbraw/zinc/82/99/45/557829945.db2.gz HHKVTDQVEWZUQY-UHFFFAOYSA-N 0 0 429.212 3.714 50 5 IHBARN COc1cc(-c2noc(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008586991 562950207 /nfs/dbraw/zinc/95/02/07/562950207.db2.gz BAGRSPVVDQAVNN-UHFFFAOYSA-N 0 0 426.429 3.938 50 5 aggregator IHBARN COc1ccc(-c2noc(-c3ccc(NC[C@@H]4CCCO4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586952 562950213 /nfs/dbraw/zinc/95/02/13/562950213.db2.gz MEERSYTWOOLIJL-HNNXBMFYSA-N 0 0 426.429 3.920 50 5 IHBARN Cc1ccccc1OCC(=O)Nc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000001028428 568652848 /nfs/dbraw/zinc/65/28/48/568652848.db2.gz UBHAMFIFXAXKIT-UHFFFAOYSA-N 0 0 431.404 3.721 50 5 IHBARN O=C(CSc1nnc2n1CCCN2C(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001034634 568653780 /nfs/dbraw/zinc/65/37/80/568653780.db2.gz DMIKYMINWVXCGA-UHFFFAOYSA-N 0 0 438.469 3.604 50 5 IHBARN O=C1NC2(CCCC2)C(=O)N1CCCNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000025347531 568654200 /nfs/dbraw/zinc/65/42/00/568654200.db2.gz ORGKOMRVWPQYLO-UHFFFAOYSA-N 0 0 434.802 3.934 50 5 IHBARN O=C(OCCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000052521501 568658329 /nfs/dbraw/zinc/65/83/29/568658329.db2.gz VZLSWMWLCDQFSY-UHFFFAOYSA-N 0 0 441.381 3.732 50 5 IHBARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000001114588 568659645 /nfs/dbraw/zinc/65/96/45/568659645.db2.gz ZJSMUTZSPZMIBI-ZHACJKMWSA-N 0 0 445.497 3.885 50 5 IHBARN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001131897 568661623 /nfs/dbraw/zinc/66/16/23/568661623.db2.gz MOUJGKHVVIFSMH-UHFFFAOYSA-N 0 0 441.465 3.965 50 5 IHBARN O=C(COC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc(F)cc1 ZINC000001153796 568662649 /nfs/dbraw/zinc/66/26/49/568662649.db2.gz VQLNXDLVKSQTJR-UHFFFAOYSA-N 0 0 448.362 3.574 50 5 IHBARN CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC ZINC000001158754 568662780 /nfs/dbraw/zinc/66/27/80/568662780.db2.gz BJGKOHCSGWDGNZ-UTKZUKDTSA-N 0 0 445.855 3.957 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl ZINC000001162283 568664279 /nfs/dbraw/zinc/66/42/79/568664279.db2.gz YQMATACPJUCZBQ-UHFFFAOYSA-N 0 0 444.296 3.938 50 5 IHBARN Cc1cc(C)c(OCC(=O)Nc2ccc(I)cc2)c([N+](=O)[O-])c1 ZINC000001166386 568664862 /nfs/dbraw/zinc/66/48/62/568664862.db2.gz PTAXCYFGXZYFRV-UHFFFAOYSA-N 0 0 426.210 3.834 50 5 IHBARN COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000001172122 568732426 /nfs/dbraw/zinc/73/24/26/568732426.db2.gz LEQOFENYKIKZDB-UHFFFAOYSA-N 0 0 428.239 3.632 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NCc1ccccc1 ZINC000001196629 568736509 /nfs/dbraw/zinc/73/65/09/568736509.db2.gz SKCWXZMVNCWABJ-UHFFFAOYSA-N 0 0 425.466 3.634 50 5 IHBARN CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000004089156 568760652 /nfs/dbraw/zinc/76/06/52/568760652.db2.gz PBEPGGJPRKJNPP-UHFFFAOYSA-N 0 0 431.470 3.687 50 5 IHBARN O=C(NCC1(c2cccc(Br)c2)CCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000084363347 568797396 /nfs/dbraw/zinc/79/73/96/568797396.db2.gz WYULGGWOERJROP-UHFFFAOYSA-N 0 0 447.285 3.980 50 5 IHBARN C[C@@H](C(=O)N[C@H](Cc1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000012951214 568872191 /nfs/dbraw/zinc/87/21/91/568872191.db2.gz CEMDWHRMETWFOW-OXJNMPFZSA-N 0 0 443.459 3.680 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)c1cc3cc([N+](=O)[O-])ccc3oc1=N)CCCC2 ZINC000017095358 569172745 /nfs/dbraw/zinc/17/27/45/569172745.db2.gz DOYGRFMKJXLBOT-UHFFFAOYSA-N 0 0 427.438 3.800 50 5 IHBARN COCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000002246939 569214489 /nfs/dbraw/zinc/21/44/89/569214489.db2.gz PUIDQINBGQPCCF-UHFFFAOYSA-N 0 0 433.899 3.951 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(-n4nnc5ccccc54)c([N+](=O)[O-])c3)o2)cc1 ZINC000002370392 569288887 /nfs/dbraw/zinc/28/88/87/569288887.db2.gz UIYYKFLMCOCEIT-UHFFFAOYSA-N 0 0 429.352 3.954 50 5 IHBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl ZINC000009056780 569293111 /nfs/dbraw/zinc/29/31/11/569293111.db2.gz CMRRFJPITVNQLI-UHFFFAOYSA-N 0 0 444.296 3.938 50 5 IHBARN C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000009226710 569294559 /nfs/dbraw/zinc/29/45/59/569294559.db2.gz ZOBSCQJZVLFKJR-KRWDZBQOSA-N 0 0 433.464 3.973 50 5 IHBARN C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000009226713 569294570 /nfs/dbraw/zinc/29/45/70/569294570.db2.gz ZOBSCQJZVLFKJR-QGZVFWFLSA-N 0 0 433.464 3.973 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1C ZINC000009305010 569295207 /nfs/dbraw/zinc/29/52/07/569295207.db2.gz ZIYDYPCLXPNWTI-UHFFFAOYSA-N 0 0 427.486 3.921 50 5 IHBARN Cc1ccc(N2C[C@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-] ZINC000009591753 569297307 /nfs/dbraw/zinc/29/73/07/569297307.db2.gz FOWLIEXOXJAWKX-CQSZACIVSA-N 0 0 433.258 3.762 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000009659328 569297569 /nfs/dbraw/zinc/29/75/69/569297569.db2.gz YGUIYRFYEBTTJH-UHFFFAOYSA-N 0 0 441.893 3.540 50 5 IHBARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)CC1=O ZINC000010462060 569300256 /nfs/dbraw/zinc/30/02/56/569300256.db2.gz LUFIWVNQOJPOSQ-HNNXBMFYSA-N 0 0 442.447 3.573 50 5 IHBARN C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010716789 569300589 /nfs/dbraw/zinc/30/05/89/569300589.db2.gz BSKVEMKXOCSWFD-NSHDSACASA-N 0 0 441.421 3.631 50 5 IHBARN COc1cc(NC(=O)COc2ncnc3ccc(Br)cc32)c(C)cc1[N+](=O)[O-] ZINC000013097376 569309711 /nfs/dbraw/zinc/30/97/11/569309711.db2.gz BBPZAPBLQLIAEM-UHFFFAOYSA-N 0 0 447.245 3.635 50 5 IHBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(Cl)cc1Cl ZINC000013147804 569311958 /nfs/dbraw/zinc/31/19/58/569311958.db2.gz AAWBHQVZEYWOCP-UHFFFAOYSA-N 0 0 439.284 3.506 50 5 IHBARN COC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000013300920 569312813 /nfs/dbraw/zinc/31/28/13/569312813.db2.gz IQTAGUYRDNNASI-MRVPVSSYSA-N 0 0 436.104 3.587 50 5 IHBARN COc1ccc(CSCC(=O)N(CCc2ccccc2)[C@H]2CCOC2)cc1[N+](=O)[O-] ZINC000079053692 569323564 /nfs/dbraw/zinc/32/35/64/569323564.db2.gz WRMWONSCYCRYNN-IBGZPJMESA-N 0 0 430.526 3.697 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000019629612 569324154 /nfs/dbraw/zinc/32/41/54/569324154.db2.gz LUKCARSBGWZWIP-UHFFFAOYSA-N 0 0 439.493 3.677 50 5 IHBARN O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019790789 569329211 /nfs/dbraw/zinc/32/92/11/569329211.db2.gz NMWHDRQDKNXIMS-UHFFFAOYSA-N 0 0 444.491 3.805 50 5 IHBARN O=c1c2sccc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000020139028 569336062 /nfs/dbraw/zinc/33/60/62/569336062.db2.gz KTYBNGFFTGVTIM-UHFFFAOYSA-N 0 0 431.832 3.963 50 5 IHBARN O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCc3ccccc3C2)n1-c1ccccc1F ZINC000020155046 569353718 /nfs/dbraw/zinc/35/37/18/569353718.db2.gz DAYQGMQNPGJHNP-UHFFFAOYSA-N 0 0 430.439 3.991 50 5 IHBARN COc1ccc2cc3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)oc3nc2c1 ZINC000020210046 569356150 /nfs/dbraw/zinc/35/61/50/569356150.db2.gz VPGGQUSYOJPZRR-UHFFFAOYSA-N 0 0 432.436 3.860 50 5 IHBARN Cc1cccc(-c2nnc(C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)o2)c1 ZINC000020320958 569360214 /nfs/dbraw/zinc/36/02/14/569360214.db2.gz KLJUJBSXGHKDGH-UHFFFAOYSA-N 0 0 428.470 3.522 50 5 IHBARN COCCN(CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096292181 569391210 /nfs/dbraw/zinc/39/12/10/569391210.db2.gz HXYXHTCJNOTCPF-UHFFFAOYSA-N 0 0 430.848 3.630 50 5 IHBARN COc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1[N+](=O)[O-] ZINC000022182925 569402508 /nfs/dbraw/zinc/40/25/08/569402508.db2.gz UMFHZGXXICCPDW-UHFFFAOYSA-N 0 0 438.509 3.685 50 5 IHBARN C[C@H](CO)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000225606687 569405443 /nfs/dbraw/zinc/40/54/43/569405443.db2.gz LSVLFQFREFZWBT-DIFFPNOSSA-N 0 0 443.319 3.542 50 5 IHBARN Cc1nn(Cc2cccc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c2)c(C)c1[N+](=O)[O-] ZINC000002735486 569419004 /nfs/dbraw/zinc/41/90/04/569419004.db2.gz NPEOGBSOQKVVJB-UHFFFAOYSA-N 0 0 441.513 3.993 50 5 IHBARN O=C(Nc1ccc(Cl)cn1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000002762007 569420538 /nfs/dbraw/zinc/42/05/38/569420538.db2.gz QJOHHAGXVSMJPM-UHFFFAOYSA-N 0 0 436.653 3.903 50 5 IHBARN COc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1[N+](=O)[O-] ZINC000002786885 569421226 /nfs/dbraw/zinc/42/12/26/569421226.db2.gz RKHJOPWESJOQCE-NSHDSACASA-N 0 0 441.517 3.652 50 5 IHBARN Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002891157 569424347 /nfs/dbraw/zinc/42/43/47/569424347.db2.gz FNMDQRMQUARMGQ-UHFFFAOYSA-N 0 0 447.513 3.532 50 5 IHBARN COc1ccc(Br)cc1/C=C1/N=C(c2cc([N+](=O)[O-])ccc2OC)OC1=O ZINC000002941816 569426815 /nfs/dbraw/zinc/42/68/15/569426815.db2.gz RDXMOXHXJRNHFC-RIYZIHGNSA-N 0 0 433.214 3.719 50 5 IHBARN O=C(Cc1ccccc1)Nn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000002971517 569433363 /nfs/dbraw/zinc/43/33/63/569433363.db2.gz DBQGIPAUELHTSJ-UHFFFAOYSA-N 0 0 446.488 3.910 50 5 IHBARN CCOC(=O)c1c(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002990958 569434749 /nfs/dbraw/zinc/43/47/49/569434749.db2.gz DVGYDQJVQARCDO-UHFFFAOYSA-N 0 0 432.454 3.751 50 5 IHBARN C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057648138 569440594 /nfs/dbraw/zinc/44/05/94/569440594.db2.gz UZBQZNSYCBNMGB-HNNXBMFYSA-N 0 0 439.903 3.946 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000003240236 569442502 /nfs/dbraw/zinc/44/25/02/569442502.db2.gz AYWNAECKLNHLBH-UHFFFAOYSA-N 0 0 448.497 3.525 50 5 IHBARN CC(C)CCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)S(=O)(=O)c1ccccc1F ZINC000003367203 569448189 /nfs/dbraw/zinc/44/81/89/569448189.db2.gz NUYUVALILBPDJB-UHFFFAOYSA-N 0 0 438.477 3.837 50 5 IHBARN CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000058159047 569448849 /nfs/dbraw/zinc/44/88/49/569448849.db2.gz DNVHJROHJAQIEA-AWEZNQCLSA-N 0 0 430.892 3.600 50 5 IHBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2N)cc1 ZINC000003528810 569453344 /nfs/dbraw/zinc/45/33/44/569453344.db2.gz XSASVGPQXPBKSB-UHFFFAOYSA-N 0 0 444.492 3.735 50 5 IHBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000008722318 569471831 /nfs/dbraw/zinc/47/18/31/569471831.db2.gz KHKNIJAPCFEGBA-INIZCTEOSA-N 0 0 432.458 3.608 50 5 IHBARN Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c([N+](=O)[O-])c1 ZINC000008948570 569489195 /nfs/dbraw/zinc/48/91/95/569489195.db2.gz OUDHYFCWFVBEDL-QHCPKHFHSA-N 0 0 438.484 3.606 50 5 IHBARN O=C(NCc1ccc(F)cc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000040134412 569490561 /nfs/dbraw/zinc/49/05/61/569490561.db2.gz WMNKWOQQLYGLHD-UHFFFAOYSA-N 0 0 427.354 3.519 50 5 IHBARN Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000009058449 569499276 /nfs/dbraw/zinc/49/92/76/569499276.db2.gz CDCVXHMSCMCEHC-UHFFFAOYSA-N 0 0 425.466 3.737 50 5 IHBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2cccnc2[N+](=O)[O-])cc1 ZINC000009119828 569503664 /nfs/dbraw/zinc/50/36/64/569503664.db2.gz GSSWUWHHHFFMTG-FQEVSTJZSA-N 0 0 432.436 3.755 50 5 IHBARN O=C(COc1ncnc2ccc(Br)cc21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009119922 569503733 /nfs/dbraw/zinc/50/37/33/569503733.db2.gz CJRBACQGWFEKAL-UHFFFAOYSA-N 0 0 437.637 3.971 50 5 IHBARN O=C1CN(C2CCCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000009357269 569525493 /nfs/dbraw/zinc/52/54/93/569525493.db2.gz SSIFSZDXPSPDCV-ZJSXRUAMSA-N 0 0 444.491 3.704 50 5 IHBARN CCc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009357410 569525641 /nfs/dbraw/zinc/52/56/41/569525641.db2.gz VNDFNMUVVIXRHY-QGZVFWFLSA-N 0 0 436.917 3.640 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)ccc1[N+](=O)[O-] ZINC000009439779 569535159 /nfs/dbraw/zinc/53/51/59/569535159.db2.gz USRISUWYIQAEQT-HUUCEWRRSA-N 0 0 431.514 3.822 50 5 IHBARN Cn1c2ccccc2nc1Sc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000009670076 569558198 /nfs/dbraw/zinc/55/81/98/569558198.db2.gz QGIBKBQOCUBAON-UHFFFAOYSA-N 0 0 432.527 3.807 50 5 IHBARN Cc1cc(=O)c(C(=O)N(C)Cc2c(F)cccc2Cl)nn1-c1ccccc1[N+](=O)[O-] ZINC000009670977 569558454 /nfs/dbraw/zinc/55/84/54/569558454.db2.gz LQUAHEASINZOOU-UHFFFAOYSA-N 0 0 430.823 3.514 50 5 IHBARN CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1 ZINC000009707635 569561611 /nfs/dbraw/zinc/56/16/11/569561611.db2.gz RVYWDMXTLAHKKU-UHFFFAOYSA-N 0 0 444.450 3.515 50 5 IHBARN O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009990433 569576877 /nfs/dbraw/zinc/57/68/77/569576877.db2.gz DSLMSBCVSWFRML-UHFFFAOYSA-N 0 0 442.493 3.580 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3ccc(Br)cc3s2)CC1 ZINC000010166300 569578215 /nfs/dbraw/zinc/57/82/15/569578215.db2.gz LEJMWSPLDOFHJZ-UHFFFAOYSA-N 0 0 447.314 3.929 50 5 IHBARN O=C(Nc1cccc(Br)c1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000010187805 569578718 /nfs/dbraw/zinc/57/87/18/569578718.db2.gz UQLYHKVYDHHBAR-UHFFFAOYSA-N 0 0 428.242 3.820 50 5 IHBARN O=C(Nc1ccc(Br)cc1F)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187955 569578753 /nfs/dbraw/zinc/57/87/53/569578753.db2.gz GARFANLMNYBBIE-UHFFFAOYSA-N 0 0 446.232 3.959 50 5 IHBARN O=C(CSc1nnc2nc3[nH]c4ccccc4c3nn21)Nc1cccc(C(F)(F)F)c1 ZINC000035224145 569586744 /nfs/dbraw/zinc/58/67/44/569586744.db2.gz DXIYJGVWBDJYJO-UHFFFAOYSA-N 0 0 443.414 3.903 50 5 IHBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(C3CCCCC3)c2=N)cc1 ZINC000006190412 193889203 /nfs/dbraw/zinc/88/92/03/193889203.db2.gz AFEAXIZISCNBEA-UHFFFAOYSA-N 0 0 448.548 3.775 50 5 IHBARN Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000003662628 132267324 /nfs/dbraw/zinc/26/73/24/132267324.db2.gz IOYDTUREJUJYDX-NRFANRHFSA-N 0 0 444.447 3.900 50 5 IHBARN CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004120771 132270015 /nfs/dbraw/zinc/27/00/15/132270015.db2.gz VINRUENKXHWCNH-ONNFQVAWSA-N 0 0 442.903 3.959 50 5 IHBARN O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1[N+](=O)[O-] ZINC000009426450 132316684 /nfs/dbraw/zinc/31/66/84/132316684.db2.gz UGJWVWSMOXMIKM-UHFFFAOYSA-N 0 0 437.477 3.989 50 5 IHBARN Cn1nnnc1Sc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000009683297 132325653 /nfs/dbraw/zinc/32/56/53/132325653.db2.gz JVIIBSGRNXSPNW-UHFFFAOYSA-N 0 0 439.501 3.512 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907840 132331407 /nfs/dbraw/zinc/33/14/07/132331407.db2.gz SUUKMJUSXGYZLL-UHFFFAOYSA-N 0 0 427.457 3.559 50 5 IHBARN CCCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1N1CCOCC1 ZINC000010059863 132334456 /nfs/dbraw/zinc/33/44/56/132334456.db2.gz QUXFHLJSLXJLKO-UHFFFAOYSA-N 0 0 427.457 3.559 50 5 IHBARN C[C@H](C(=O)N(C)c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013119863 132345189 /nfs/dbraw/zinc/34/51/89/132345189.db2.gz GFVUOMIQFIHSLB-OAHLLOKOSA-N 0 0 436.434 3.787 50 5 IHBARN CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000012380162 518385053 /nfs/dbraw/zinc/38/50/53/518385053.db2.gz WKSIGSRGSRPKAM-UHFFFAOYSA-N 0 0 439.449 3.851 50 5 IHBARN CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000009355220 519487796 /nfs/dbraw/zinc/48/77/96/519487796.db2.gz QUVMCNGMVCOVDZ-UHFFFAOYSA-N 0 0 448.483 3.863 50 5 IHBARN CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000035894493 519661596 /nfs/dbraw/zinc/66/15/96/519661596.db2.gz RSOMEDVIXHHPSJ-WMZHIEFXSA-N 0 0 440.519 3.764 50 5 IHBARN CC(C)CNC(=O)c1cc(C(=O)NCC(C)C)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000012382275 519741209 /nfs/dbraw/zinc/74/12/09/519741209.db2.gz VNOJRIQWJBSVHK-UHFFFAOYSA-N 0 0 440.500 3.619 50 5 IHBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2Br)NC(=O)N1 ZINC000012660761 520809348 /nfs/dbraw/zinc/80/93/48/520809348.db2.gz DDEGYRHAOJUSQO-INIZCTEOSA-N 0 0 431.246 3.624 50 5 IHBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1c1ccc2c(c1)OCO2 ZINC000012816934 520816312 /nfs/dbraw/zinc/81/63/12/520816312.db2.gz MTCXVVLJOHEBBD-FQEVSTJZSA-N 0 0 439.424 3.820 50 5 IHBARN CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2[N+](=O)[O-])CC1 ZINC000016004376 521041840 /nfs/dbraw/zinc/04/18/40/521041840.db2.gz SYHRDTQQPTVEKK-UHFFFAOYSA-N 0 0 428.514 3.733 50 5 IHBARN CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000022457894 521552089 /nfs/dbraw/zinc/55/20/89/521552089.db2.gz KBGQZCZOESTJOE-UHFFFAOYSA-N 0 0 446.312 3.941 50 5 IHBARN COC(=O)c1c2c(sc1NC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1)C[C@@H](C(C)(C)C)CC2 ZINC000012364854 521786868 /nfs/dbraw/zinc/78/68/68/521786868.db2.gz IDPBUNLJUYFJQM-NEPJUHHUSA-N 0 0 434.518 3.990 50 5 IHBARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1Sc1ccc([N+](=O)[O-])cn1 ZINC000012525229 523270641 /nfs/dbraw/zinc/27/06/41/523270641.db2.gz VXGPBNDJURJMBH-UHFFFAOYSA-N 0 0 447.542 3.685 50 5 IHBARN COc1ccc(-c2noc(N3CCC(C(=O)Nc4cccc([N+](=O)[O-])c4C)CC3)n2)cc1 ZINC000020488490 523297372 /nfs/dbraw/zinc/29/73/72/523297372.db2.gz AGIITIYIVNVCHH-UHFFFAOYSA-N 0 0 437.456 3.817 50 5 IHBARN COc1ccc(Br)cc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000015746501 523494522 /nfs/dbraw/zinc/49/45/22/523494522.db2.gz ZLRUHGKYMDRXCW-UHFFFAOYSA-N 0 0 428.670 3.861 50 5 IHBARN C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012590995 525892784 /nfs/dbraw/zinc/89/27/84/525892784.db2.gz CZAXRQVKSLRZOK-MRVPVSSYSA-N 0 0 428.184 3.994 50 5 IHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000013007518 526082881 /nfs/dbraw/zinc/08/28/81/526082881.db2.gz VQGSWMZAGMBWQD-CQSZACIVSA-N 0 0 440.525 3.855 50 5 IHBARN COc1cccc(OC)c1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012861203 526214351 /nfs/dbraw/zinc/21/43/51/526214351.db2.gz OZCAQABEUWSWCF-UHFFFAOYSA-N 0 0 439.390 3.593 50 5 IHBARN O=C(OCc1csc(-c2ccccc2)n1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012564016 526429915 /nfs/dbraw/zinc/42/99/15/526429915.db2.gz WGVDDMVHHJMBNF-UHFFFAOYSA-N 0 0 425.466 3.912 50 5 IHBARN O=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015686450 526766846 /nfs/dbraw/zinc/76/68/46/526766846.db2.gz OQGZALLCRPUPGG-UHFFFAOYSA-N 0 0 448.445 3.965 50 5 IHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc32)CC1 ZINC000036000583 526778757 /nfs/dbraw/zinc/77/87/57/526778757.db2.gz CVOCOIJPFAJLDB-UHFFFAOYSA-N 0 0 440.463 3.562 50 5 IHBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020738905 527117667 /nfs/dbraw/zinc/11/76/67/527117667.db2.gz PWDCNNICAHPELG-SFTDATJTSA-N 0 0 448.523 3.597 50 5 IHBARN O=C(Nc1cc(F)cc(F)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000020664619 527122629 /nfs/dbraw/zinc/12/26/29/527122629.db2.gz KIMRFFKNVFTUJG-UHFFFAOYSA-N 0 0 439.422 3.847 50 5 IHBARN Cc1nn(C)c(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)c1Br ZINC000017095709 527596824 /nfs/dbraw/zinc/59/68/24/527596824.db2.gz JMMPDOZKUGHBCU-UHFFFAOYSA-N 0 0 428.319 3.975 50 5 IHBARN CCN(CC)c1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])c2nonc21 ZINC000008444445 556179039 /nfs/dbraw/zinc/17/90/39/556179039.db2.gz MJJLPZYYONNMDS-UHFFFAOYSA-N 0 0 437.460 3.519 50 5 IHBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000229925715 556408448 /nfs/dbraw/zinc/40/84/48/556408448.db2.gz LYHURZVPPLFWJW-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1noc(C)c1CN(C)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000032823942 556408497 /nfs/dbraw/zinc/40/84/97/556408497.db2.gz LAVJZLNERXAKSF-UHFFFAOYSA-N 0 0 436.534 3.693 50 5 IHBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2nc3ccccc3s2)cc1OC ZINC000032854577 556432674 /nfs/dbraw/zinc/43/26/74/556432674.db2.gz PEHMUGYPSWFKLU-UHFFFAOYSA-N 0 0 431.470 3.511 50 5 IHBARN O=C(Cc1csc(NC(=O)C2CC2)n1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F ZINC000032915667 556613044 /nfs/dbraw/zinc/61/30/44/556613044.db2.gz ZCRJSFOVLRAMSA-UHFFFAOYSA-N 0 0 442.419 3.533 50 5 IHBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccc(COCc2ccccc2)cc1 ZINC000032925073 556649498 /nfs/dbraw/zinc/64/94/98/556649498.db2.gz NCVOGXWZOCMABN-UHFFFAOYSA-N 0 0 447.491 3.748 50 5 IHBARN O=c1cc[nH]c2cc(Oc3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])ccc12 ZINC000032926987 556656002 /nfs/dbraw/zinc/65/60/02/556656002.db2.gz OGJHGKINKHUBHD-UHFFFAOYSA-N 0 0 443.481 3.793 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000100722385 556657566 /nfs/dbraw/zinc/65/75/66/556657566.db2.gz XFLYLUWAQGFVEE-BHIFYINESA-N 0 0 429.432 3.954 50 5 IHBARN COC(=O)C1(C(=O)OC)[C@H](/C=C/c2cccc([N+](=O)[O-])c2)[C@]1(C)C(=O)c1ccc(C)cc1 ZINC000013514135 556667130 /nfs/dbraw/zinc/66/71/30/556667130.db2.gz FQXIZKVQUHAIJM-VHHYPFNNSA-N 0 0 437.448 3.768 50 5 IHBARN CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000248232415 556676854 /nfs/dbraw/zinc/67/68/54/556676854.db2.gz AVKPDODUWHDKSE-CGXNFDGLSA-N 0 0 445.475 3.725 50 5 IHBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000136046044 556683883 /nfs/dbraw/zinc/68/38/83/556683883.db2.gz UGOQNYOQKXHMQB-FDFHNCONSA-N 0 0 429.432 3.642 50 5 IHBARN COCCNC(=O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccc(C)cc1 ZINC000013551886 556696619 /nfs/dbraw/zinc/69/66/19/556696619.db2.gz FULOOTBSJAVIDC-HKWRFOASSA-N 0 0 449.463 3.697 50 5 IHBARN COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c3c(nn21)nc(C(F)(F)F)cc3C ZINC000013645546 556705443 /nfs/dbraw/zinc/70/54/43/556705443.db2.gz DLLZOKNFOKNXOA-UHFFFAOYSA-N 0 0 431.330 3.967 50 5 IHBARN COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013786577 556731527 /nfs/dbraw/zinc/73/15/27/556731527.db2.gz QZJPUMMCLCPFHZ-QPTUXGOLSA-N 0 0 439.512 3.910 50 5 IHBARN COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000017244628 557044106 /nfs/dbraw/zinc/04/41/06/557044106.db2.gz VOEFIFMWXAJBRR-HUUCEWRRSA-N 0 0 447.513 3.522 50 5 IHBARN O=C1[C@H](Oc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2Br)N1C[C@@H]1CCCO1 ZINC000048251031 557051861 /nfs/dbraw/zinc/05/18/61/557051861.db2.gz VYQQJIMWPYKOMF-KFKAGJAMSA-N 0 0 447.285 3.867 50 5 IHBARN Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1Cc1ccccc1Cl ZINC000014944049 557123567 /nfs/dbraw/zinc/12/35/67/557123567.db2.gz ZIGVGBIOAPYUAH-UHFFFAOYSA-N 0 0 444.900 3.962 50 5 IHBARN CCOc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)ccc1OC(C)=O ZINC000000704861 557138308 /nfs/dbraw/zinc/13/83/08/557138308.db2.gz BLMKOYIEZRYBRR-PXNMLYILSA-N 0 0 430.800 3.917 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)cc(Cl)c1N ZINC000010960686 557159422 /nfs/dbraw/zinc/15/94/22/557159422.db2.gz PVHBNIUOWITGHC-QMMMGPOBSA-N 0 0 428.228 3.676 50 5 IHBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(F)cc4)c(O)c23)cc1 ZINC000100863726 557194735 /nfs/dbraw/zinc/19/47/35/557194735.db2.gz AGRSOIUWNDUISI-CTNGQTDRSA-N 0 0 430.395 3.516 50 5 IHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018120493 557238362 /nfs/dbraw/zinc/23/83/62/557238362.db2.gz FKUSPIUAIQCNHS-ZLNRFVROSA-N 0 0 443.459 3.950 50 5 IHBARN CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)o1 ZINC000014152371 557310753 /nfs/dbraw/zinc/31/07/53/557310753.db2.gz DMNBVZFYUNSLCE-UHFFFAOYSA-N 0 0 430.442 3.783 50 5 IHBARN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004844916 557342213 /nfs/dbraw/zinc/34/22/13/557342213.db2.gz BBSNHTAYEHBSKS-IRXDYDNUSA-N 0 0 427.567 3.511 50 5 IHBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000014641047 557346636 /nfs/dbraw/zinc/34/66/36/557346636.db2.gz CWKIDFQSAHDFEP-UHFFFAOYSA-N 0 0 430.313 3.686 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102709076 557367542 /nfs/dbraw/zinc/36/75/42/557367542.db2.gz BTYKVKZKPFZZEW-PCCBWWKXSA-N 0 0 433.395 3.785 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102744273 557377064 /nfs/dbraw/zinc/37/70/64/557377064.db2.gz GNAQYFYMIOVTGC-IBGZPJMESA-N 0 0 444.513 3.648 50 5 IHBARN COc1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)cc1[N+](=O)[O-] ZINC000023875559 557377074 /nfs/dbraw/zinc/37/70/74/557377074.db2.gz MYJYFUSBDBURHP-UHFFFAOYSA-N 0 0 426.860 3.767 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761011 557385276 /nfs/dbraw/zinc/38/52/76/557385276.db2.gz LEDCWLZFYZHCKR-PCCBWWKXSA-N 0 0 433.395 3.785 50 5 IHBARN COc1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000033448267 557398679 /nfs/dbraw/zinc/39/86/79/557398679.db2.gz RDIVKJAISSGCST-BOPFTXTBSA-N 0 0 432.392 3.888 50 5 IHBARN O=C(/C=C\c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000102966920 557414345 /nfs/dbraw/zinc/41/43/45/557414345.db2.gz JDYNUBGDNAMMPG-SDQBBNPISA-N 0 0 446.463 3.802 50 5 IHBARN COc1cccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C(=O)c2ccccc2F)c1 ZINC000103037765 557416592 /nfs/dbraw/zinc/41/65/92/557416592.db2.gz NMGRHVQZCRVUST-HXUWFJFHSA-N 0 0 433.395 3.993 50 5 IHBARN O=C(NCc1ccco1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845307 557452571 /nfs/dbraw/zinc/45/25/71/557452571.db2.gz TXKKOQCIAOUJTI-UHFFFAOYSA-N 0 0 431.330 3.846 50 5 IHBARN COc1cccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000003095317 562932473 /nfs/dbraw/zinc/93/24/73/562932473.db2.gz QDPBUNYWIACXIE-UHFFFAOYSA-N 0 0 430.404 3.910 50 5 IHBARN COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003223938 562932941 /nfs/dbraw/zinc/93/29/41/562932941.db2.gz ODMCWJRQUMRGMT-UHFFFAOYSA-N 0 0 445.431 3.546 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000003290427 562933741 /nfs/dbraw/zinc/93/37/41/562933741.db2.gz QJYDBNXXYFAYGJ-UHFFFAOYSA-N 0 0 434.404 3.630 50 5 aggregator IHBARN O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009738816 562976253 /nfs/dbraw/zinc/97/62/53/562976253.db2.gz NXVITZCQTVTEGC-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 ZINC000025145497 568639202 /nfs/dbraw/zinc/63/92/02/568639202.db2.gz ONVIWPTZZFAKKI-UHFFFAOYSA-N 0 0 425.372 3.886 50 5 IHBARN CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000001062315 568656115 /nfs/dbraw/zinc/65/61/15/568656115.db2.gz DIRRWUSLDBXNFR-QQNJPBSNSA-N 0 0 440.455 3.870 50 5 IHBARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1COc1cccc([N+](=O)[O-])c1 ZINC000025393751 568656300 /nfs/dbraw/zinc/65/63/00/568656300.db2.gz XOCROZGYILHPRD-UHFFFAOYSA-N 0 0 444.513 3.718 50 5 IHBARN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001135636 568661811 /nfs/dbraw/zinc/66/18/11/568661811.db2.gz MQBGIODPOHJTAH-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN COc1cccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001153914 568662606 /nfs/dbraw/zinc/66/26/06/568662606.db2.gz AOVSOIGLFRLHDO-UHFFFAOYSA-N 0 0 434.404 3.895 50 5 IHBARN Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001173197 568732381 /nfs/dbraw/zinc/73/23/81/568732381.db2.gz PBLVVBGEOVCVLV-UHFFFAOYSA-N 0 0 432.465 3.764 50 5 IHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1 ZINC000001181447 568735917 /nfs/dbraw/zinc/73/59/17/568735917.db2.gz VMCLZFRLRXZMIH-FMIVXFBMSA-N 0 0 444.476 3.855 50 5 IHBARN CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000001190622 568736612 /nfs/dbraw/zinc/73/66/12/568736612.db2.gz PZQDIQULBGDZJG-QGZVFWFLSA-N 0 0 425.426 3.791 50 5 IHBARN NC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000044088035 568747787 /nfs/dbraw/zinc/74/77/87/568747787.db2.gz JKMJPRCHHVQZIL-UHFFFAOYSA-N 0 0 438.387 3.924 50 5 IHBARN O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000015265798 568751484 /nfs/dbraw/zinc/75/14/84/568751484.db2.gz QIFLIMUCIMJIAH-JOCHJYFZSA-N 0 0 449.507 3.949 50 5 IHBARN CN(C)c1ccc(-c2cncc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)cc1 ZINC000083854305 568783456 /nfs/dbraw/zinc/78/34/56/568783456.db2.gz SBVZPDXHLIUGAH-UHFFFAOYSA-N 0 0 431.496 3.685 50 5 IHBARN CC(C)c1nn2c(nc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2=O)s1 ZINC000015833185 568842750 /nfs/dbraw/zinc/84/27/50/568842750.db2.gz MSJWIBZKHRDZRD-UHFFFAOYSA-N 0 0 430.471 3.525 50 5 IHBARN O=C1CN(C2CCCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000015955430 568859610 /nfs/dbraw/zinc/85/96/10/568859610.db2.gz SSIFSZDXPSPDCV-QPPBQGQZSA-N 0 0 444.491 3.704 50 5 IHBARN COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000016226769 568873491 /nfs/dbraw/zinc/87/34/91/568873491.db2.gz ZXVRVYZZGLLPHD-UHFFFAOYSA-N 0 0 430.892 3.794 50 5 IHBARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000016400753 568887589 /nfs/dbraw/zinc/88/75/89/568887589.db2.gz QCMWUBQFKCTVBV-UHFFFAOYSA-N 0 0 430.892 3.868 50 5 IHBARN Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)CC(C)C)cc1[N+](=O)[O-] ZINC000035745396 568918222 /nfs/dbraw/zinc/91/82/22/568918222.db2.gz NALRCUMAFGJZAN-UHFFFAOYSA-N 0 0 426.517 3.531 50 5 IHBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1ccccn1 ZINC000008792192 568927145 /nfs/dbraw/zinc/92/71/45/568927145.db2.gz BDJFSBCONWRMCC-UHFFFAOYSA-N 0 0 434.455 3.682 50 5 biogenic IHBARN Cc1c(NC(=O)[C@H](C)OC(=O)CNc2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000089540503 568936905 /nfs/dbraw/zinc/93/69/05/568936905.db2.gz XBUXNPCHKRYLKO-LBPRGKRZSA-N 0 0 436.262 3.648 50 5 IHBARN COc1ccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000016678078 568937435 /nfs/dbraw/zinc/93/74/35/568937435.db2.gz KGYNYGJCCDNHGH-UHFFFAOYSA-N 0 0 427.379 3.749 50 5 IHBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC(O)CC2)cc1 ZINC000036067043 568945053 /nfs/dbraw/zinc/94/50/53/568945053.db2.gz ABNRNAZRMXSKMU-JOCHJYFZSA-N 0 0 441.484 3.583 50 5 IHBARN CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878394 569094718 /nfs/dbraw/zinc/09/47/18/569094718.db2.gz LPOWAXLAXCFNKR-UHFFFAOYSA-N 0 0 443.485 3.621 50 5 IHBARN Cc1cc(N2C[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2=O)ccc1Br ZINC000036391062 569097594 /nfs/dbraw/zinc/09/75/94/569097594.db2.gz ODFZSDQYKKQKOP-ZDUSSCGKSA-N 0 0 432.274 3.966 50 5 IHBARN O=C(NC1(c2ccc(Br)cc2)CC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000065564156 569139270 /nfs/dbraw/zinc/13/92/70/569139270.db2.gz JWQVUBHSCHDXKX-UHFFFAOYSA-N 0 0 427.258 3.962 50 5 IHBARN CC(C)[C@@H](C)NC(=O)c1ccccc1N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037276831 569145369 /nfs/dbraw/zinc/14/53/69/569145369.db2.gz HYNPLVUWOSWVNX-QGZVFWFLSA-N 0 0 438.528 3.768 50 5 IHBARN CC[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1 ZINC000014318153 569158551 /nfs/dbraw/zinc/15/85/51/569158551.db2.gz LVTPUJIFDNADLG-QGZVFWFLSA-N 0 0 439.921 3.832 50 5 IHBARN C[C@@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356178 569166589 /nfs/dbraw/zinc/16/65/89/569166589.db2.gz SMRQCAKLZLRNOZ-OAHLLOKOSA-N 0 0 437.431 3.667 50 5 IHBARN COCCN(C(=O)[C@H]1COc2ccccc2C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000016962008 569167774 /nfs/dbraw/zinc/16/77/74/569167774.db2.gz UJQNOELWYDVDAA-QGZVFWFLSA-N 0 0 439.493 3.949 50 5 IHBARN O=C(Nc1ccccc1Br)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000017097800 569173406 /nfs/dbraw/zinc/17/34/06/569173406.db2.gz LSYWEXSQUWJBRX-UHFFFAOYSA-N 0 0 432.274 3.848 50 5 IHBARN CCCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002149891 569187182 /nfs/dbraw/zinc/18/71/82/569187182.db2.gz LMWZHLNXKSVROZ-URXFXBBRSA-N 0 0 446.507 3.951 50 5 biogenic IHBARN C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000253420042 569266843 /nfs/dbraw/zinc/26/68/43/569266843.db2.gz ISPLYTRMMYPCFT-SWLSCSKDSA-N 0 0 432.502 3.846 50 5 IHBARN COc1cc(C=C2NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009295880 569295095 /nfs/dbraw/zinc/29/50/95/569295095.db2.gz MLXKFIUMAOFQQT-NVNXTCNLSA-N 0 0 433.873 3.935 50 5 IHBARN Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000009525768 569297208 /nfs/dbraw/zinc/29/72/08/569297208.db2.gz RRODCAGCVAAXIN-UHFFFAOYSA-N 0 0 433.848 3.847 50 5 IHBARN Cc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c(Br)c1 ZINC000009805889 569297982 /nfs/dbraw/zinc/29/79/82/569297982.db2.gz WKGAXMQZURFHQM-UHFFFAOYSA-N 0 0 438.303 3.866 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Br)ccc1OC ZINC000009846238 569298196 /nfs/dbraw/zinc/29/81/96/569298196.db2.gz NLEYGPXJTIJLAZ-UHFFFAOYSA-N 0 0 440.275 3.501 50 5 IHBARN CC(C)Oc1ccc(C(=O)COC(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 ZINC000012950461 569305007 /nfs/dbraw/zinc/30/50/07/569305007.db2.gz BNXWWIMCNVWEMK-UHFFFAOYSA-N 0 0 429.454 3.777 50 5 IHBARN COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1[N+](=O)[O-] ZINC000012992992 569305972 /nfs/dbraw/zinc/30/59/72/569305972.db2.gz PGCKSLQNRMMELE-CYBMUJFWSA-N 0 0 433.511 3.781 50 5 IHBARN CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000013069726 569308894 /nfs/dbraw/zinc/30/88/94/569308894.db2.gz RUHPHZYLGJGXGR-UHFFFAOYSA-N 0 0 438.406 3.821 50 5 IHBARN CSc1ccc(C(=O)NCC(=O)NCCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000013133710 569311262 /nfs/dbraw/zinc/31/12/62/569311262.db2.gz MFAGZWUATQQYJK-UHFFFAOYSA-N 0 0 442.324 3.712 50 5 IHBARN COc1cc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(C)cc1[N+](=O)[O-] ZINC000013135107 569311366 /nfs/dbraw/zinc/31/13/66/569311366.db2.gz VMCHXDBPZVXBNH-UHFFFAOYSA-N 0 0 426.347 3.655 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1 ZINC000020228469 569357013 /nfs/dbraw/zinc/35/70/13/569357013.db2.gz GCRQUAWDDYOOIJ-UHFFFAOYSA-N 0 0 436.350 3.906 50 5 IHBARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000095352101 569362155 /nfs/dbraw/zinc/36/21/55/569362155.db2.gz SVWBWUIYMUELKZ-CYBMUJFWSA-N 0 0 448.405 3.942 50 5 IHBARN Cc1cc(Cl)c(S(=O)(=O)N(C[C@@H](O)c2ccc(F)cc2)C2CC2)cc1[N+](=O)[O-] ZINC000095461950 569370054 /nfs/dbraw/zinc/37/00/54/569370054.db2.gz CEZGSKGATYSALB-QGZVFWFLSA-N 0 0 428.869 3.582 50 5 IHBARN Cc1cccc([N+](=O)[O-])c1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000095929419 569375221 /nfs/dbraw/zinc/37/52/21/569375221.db2.gz VMGHFEPARZEFKE-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000095929360 569375285 /nfs/dbraw/zinc/37/52/85/569375285.db2.gz BXZQYGFNVZNHCT-JOCHJYFZSA-N 0 0 443.463 3.865 50 5 IHBARN COc1ccc(-c2noc([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)cc1OC ZINC000096293050 569391445 /nfs/dbraw/zinc/39/14/45/569391445.db2.gz UBGIDYOUGFTPMB-GOSISDBHSA-N 0 0 426.429 3.789 50 5 IHBARN COC(=O)/C=C\c1ccc(Oc2ccc(O[C@@H]3CCCCNC3=O)cc2)c([N+](=O)[O-])c1 ZINC000097298221 569403567 /nfs/dbraw/zinc/40/35/67/569403567.db2.gz SCWAMYDTESEBDA-KUMUZEIWSA-N 0 0 426.425 3.621 50 5 IHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1 ZINC000002711672 569417566 /nfs/dbraw/zinc/41/75/66/569417566.db2.gz BCXMPZIXWRNSGJ-UHFFFAOYSA-N 0 0 445.444 3.907 50 5 IHBARN COc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1 ZINC000002762689 569420526 /nfs/dbraw/zinc/42/05/26/569420526.db2.gz MRRXZIBVMYTCJF-UHFFFAOYSA-N 0 0 431.246 3.863 50 5 IHBARN O=C(Nc1ccc2c(c1)OCCO2)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000002799782 569421757 /nfs/dbraw/zinc/42/17/57/569421757.db2.gz NWKKSPGZBMFIJM-UHFFFAOYSA-N 0 0 430.804 3.505 50 5 IHBARN O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000002820958 569422962 /nfs/dbraw/zinc/42/29/62/569422962.db2.gz CXIGHMCFCLXGDW-UHFFFAOYSA-N 0 0 435.230 3.502 50 5 IHBARN COc1ccc(CCNC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1OC ZINC000003096123 569440102 /nfs/dbraw/zinc/44/01/02/569440102.db2.gz SZHOPZSMPNYLGV-UHFFFAOYSA-N 0 0 433.511 3.673 50 5 IHBARN C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F ZINC000057622369 569440399 /nfs/dbraw/zinc/44/03/99/569440399.db2.gz QTOSXXBXDJAJDU-JTQLQIEISA-N 0 0 439.396 3.661 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl ZINC000003234701 569442354 /nfs/dbraw/zinc/44/23/54/569442354.db2.gz NKOCDAJIMJKBTF-JTQLQIEISA-N 0 0 443.239 3.859 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2s1 ZINC000003263450 569443325 /nfs/dbraw/zinc/44/33/25/569443325.db2.gz UNKMEOKELVVUFF-GFCCVEGCSA-N 0 0 429.454 3.716 50 5 IHBARN O=C(Nc1ccccc1CN1CCSCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000058105025 569447498 /nfs/dbraw/zinc/44/74/98/569447498.db2.gz XFFBSCVBEYBDFV-UHFFFAOYSA-N 0 0 426.542 3.996 50 5 IHBARN O=C(Cn1nnc(-c2cccc(Cl)c2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000031732596 569457170 /nfs/dbraw/zinc/45/71/70/569457170.db2.gz ZOBGLPSWHNSCNX-UHFFFAOYSA-N 0 0 426.742 3.559 50 5 IHBARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000059363467 569461047 /nfs/dbraw/zinc/46/10/47/569461047.db2.gz FIMIQWHQXTVXAG-ZDUSSCGKSA-N 0 0 448.405 3.942 50 5 IHBARN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(c2nccs2)C1=O ZINC000008739837 569472442 /nfs/dbraw/zinc/47/24/42/569472442.db2.gz WVCNXBZKIBLYLI-KRWDZBQOSA-N 0 0 435.417 3.916 50 5 IHBARN Cc1cc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)no1 ZINC000040013118 569482592 /nfs/dbraw/zinc/48/25/92/569482592.db2.gz FTKINCRMAPIJDF-UHFFFAOYSA-N 0 0 426.454 3.753 50 5 IHBARN C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC(C)(C)OC3=O)[C@@H]12 ZINC000009111390 569502276 /nfs/dbraw/zinc/50/22/76/569502276.db2.gz SFVZXKJJWUYETE-YHEJKZAPSA-N 0 0 428.485 3.747 50 5 IHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000009289733 569519602 /nfs/dbraw/zinc/51/96/02/569519602.db2.gz DGDNQFKQKGSJEJ-CQSZACIVSA-N 0 0 443.308 3.731 50 5 IHBARN COc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12 ZINC000009316673 569522227 /nfs/dbraw/zinc/52/22/27/569522227.db2.gz CGQWEVVIXUEEOE-UHFFFAOYSA-N 0 0 430.420 3.922 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009357190 569525515 /nfs/dbraw/zinc/52/55/15/569525515.db2.gz LEDCWLZFYZHCKR-NJDAHSKKSA-N 0 0 433.395 3.785 50 5 IHBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009413748 569531813 /nfs/dbraw/zinc/53/18/13/569531813.db2.gz XKPVCWHQQRSDDI-LJAQVGFWSA-N 0 0 434.836 3.588 50 5 IHBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1cccc(C(C)=O)c1 ZINC000009442453 569535547 /nfs/dbraw/zinc/53/55/47/569535547.db2.gz YWNXEXVFDRVHOL-GOSISDBHSA-N 0 0 449.916 3.941 50 5 IHBARN CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009465227 569537895 /nfs/dbraw/zinc/53/78/95/569537895.db2.gz PHYOTRJTRDQYMP-KRWDZBQOSA-N 0 0 435.820 3.654 50 5 IHBARN CCNc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1[N+](=O)[O-] ZINC000009562465 569547265 /nfs/dbraw/zinc/54/72/65/569547265.db2.gz QMOALAKKAATVJG-KRWDZBQOSA-N 0 0 429.473 3.664 50 5 IHBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCOc1ccc(Cl)cc1Br ZINC000009586576 569549696 /nfs/dbraw/zinc/54/96/96/569549696.db2.gz FDBZDNWWQMKSDG-UHFFFAOYSA-N 0 0 425.622 3.686 50 5 IHBARN O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009603155 569551772 /nfs/dbraw/zinc/55/17/72/569551772.db2.gz UQXRWCAWDKQCGD-UHFFFAOYSA-N 0 0 449.044 3.855 50 5 IHBARN CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000009632952 569554116 /nfs/dbraw/zinc/55/41/16/569554116.db2.gz WWUVCJPHMAYVDE-UHFFFAOYSA-N 0 0 437.473 3.554 50 5 IHBARN Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c([N+](=O)[O-])n1 ZINC000009643698 569555942 /nfs/dbraw/zinc/55/59/42/569555942.db2.gz AGYLJOSXUNOSAO-MRXNPFEDSA-N 0 0 434.452 3.807 50 5 IHBARN Cc1c(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009662693 569557166 /nfs/dbraw/zinc/55/71/66/569557166.db2.gz ABOWCINXIWUEQV-MRXNPFEDSA-N 0 0 449.511 3.881 50 5 IHBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 ZINC000009703792 569561353 /nfs/dbraw/zinc/56/13/53/569561353.db2.gz GFXYXNORFIXGIH-STQMWFEESA-N 0 0 448.405 3.872 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 ZINC000009704120 569561408 /nfs/dbraw/zinc/56/14/08/569561408.db2.gz SBTDEOZQLIHELI-UHFFFAOYSA-N 0 0 448.431 3.938 50 5 IHBARN CS(=O)(=O)c1ccc(NCCCCCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1 ZINC000009945486 569574097 /nfs/dbraw/zinc/57/40/97/569574097.db2.gz BKMVKMDZLJYIQP-UHFFFAOYSA-N 0 0 436.515 3.935 50 5 IHBARN O=C(c1cc([N+](=O)[O-])c(Nc2ccccc2)c([N+](=O)[O-])c1)N1CC(=O)Nc2ccccc21 ZINC000008434978 132281949 /nfs/dbraw/zinc/28/19/49/132281949.db2.gz QYBKXJGBOGXEHE-UHFFFAOYSA-N 0 0 433.380 3.846 50 5 IHBARN O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009190273 132307955 /nfs/dbraw/zinc/30/79/55/132307955.db2.gz FQLMFMWIEDTVQW-UHFFFAOYSA-N 0 0 430.892 3.937 50 5 IHBARN CC(C)OC(=O)C1=C(N)Oc2c3ccccc3sc(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012856456 519742490 /nfs/dbraw/zinc/74/24/90/519742490.db2.gz CESLEPKUQUSFRL-MRXNPFEDSA-N 0 0 438.461 3.816 50 5 IHBARN CC(=O)OCCCNc1cc(Sc2ccc([N+](=O)[O-])cc2)c2nonc2c1[N+](=O)[O-] ZINC000020684588 519755873 /nfs/dbraw/zinc/75/58/73/519755873.db2.gz KTPALSCVAPIRAM-UHFFFAOYSA-N 0 0 433.402 3.556 50 5 IHBARN CCOC(=O)C(C)(C)N(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020678089 520421065 /nfs/dbraw/zinc/42/10/65/520421065.db2.gz HYWVEWKZDJYSFJ-UHFFFAOYSA-N 0 0 440.905 3.781 50 5 IHBARN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1OC ZINC000040062783 520786821 /nfs/dbraw/zinc/78/68/21/520786821.db2.gz OXTTZOMXBVMIAK-UHFFFAOYSA-N 0 0 441.362 3.547 50 5 IHBARN CCN(CC)S(=O)(=O)c1ccc(Nc2cccc(NC(=O)C3CC3)c2)c([N+](=O)[O-])c1 ZINC000012536412 520804682 /nfs/dbraw/zinc/80/46/82/520804682.db2.gz NKRLOXSYTNFNBC-UHFFFAOYSA-N 0 0 432.502 3.717 50 5 IHBARN CCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(OC)cc3)nn21 ZINC000013362318 520805833 /nfs/dbraw/zinc/80/58/33/520805833.db2.gz VLZLKCDVKYSDQQ-UHFFFAOYSA-N 0 0 448.435 3.922 50 5 IHBARN CCOC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 ZINC000012413572 520961562 /nfs/dbraw/zinc/96/15/62/520961562.db2.gz MKVPCRMOXIVQKM-UHFFFAOYSA-N 0 0 428.464 3.575 50 5 IHBARN CCOc1ccc([C@@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCOCC2)cc1OC ZINC000012558161 521229063 /nfs/dbraw/zinc/22/90/63/521229063.db2.gz KEMJNUIGMGJSMP-OAQYLSRUSA-N 0 0 443.500 3.690 50 5 IHBARN CCCCn1c2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)n(C)c2c(=O)[nH]c1=O ZINC000012530771 521375761 /nfs/dbraw/zinc/37/57/61/521375761.db2.gz IVCLYDSMBQIXQL-UHFFFAOYSA-N 0 0 443.847 3.712 50 5 IHBARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1 ZINC000012410953 521485302 /nfs/dbraw/zinc/48/53/02/521485302.db2.gz IUNJKFPSVOMUDO-WMZOPIPTSA-N 0 0 443.506 3.519 50 5 IHBARN CCN1C[C@H](CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)Oc2ccccc21 ZINC000012731735 521729725 /nfs/dbraw/zinc/72/97/25/521729725.db2.gz SVOPGPQWFLKYEW-IBGZPJMESA-N 0 0 441.531 3.901 50 5 IHBARN COc1cc(CCNC(=O)c2ccccc2C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000014319578 522335645 /nfs/dbraw/zinc/33/56/45/522335645.db2.gz NPWYUQMDUYFQIM-UHFFFAOYSA-N 0 0 434.448 3.816 50 5 IHBARN COc1cc(OC)cc([C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000012602610 522877850 /nfs/dbraw/zinc/87/78/50/522877850.db2.gz HRBFXEGIONLDFK-GOSISDBHSA-N 0 0 430.848 3.518 50 5 IHBARN C[C@@H](NC(=O)[C@@H](C)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522173 525259060 /nfs/dbraw/zinc/25/90/60/525259060.db2.gz YPXBPRXCWWLHOT-HUUCEWRRSA-N 0 0 434.899 3.775 50 5 IHBARN Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(C)c1Br ZINC000016192852 525359251 /nfs/dbraw/zinc/35/92/51/525359251.db2.gz UWHQHORLVBFSPW-UHFFFAOYSA-N 0 0 448.317 3.702 50 5 IHBARN O=C1CCC(=O)N1c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000020740668 526962952 /nfs/dbraw/zinc/96/29/52/526962952.db2.gz CESDSJLZPYPNHT-UHFFFAOYSA-N 0 0 449.294 3.882 50 5 IHBARN O=c1c2c(nc(Sc3ccc([N+](=O)[O-])cn3)n1C[C@H]1CCCO1)sc1c2CCC1 ZINC000023611155 527456079 /nfs/dbraw/zinc/45/60/79/527456079.db2.gz PRBGOAHFMRZJKQ-GFCCVEGCSA-N 0 0 430.511 3.580 50 5 IHBARN O=c1nc2ccc(Cl)cn2c2cc(Cl)c(S(=O)(=O)N3CCc4ccccc43)cc12 ZINC000012377451 527496028 /nfs/dbraw/zinc/49/60/28/527496028.db2.gz VQAIIOAZPWWELS-UHFFFAOYSA-N 0 0 446.315 3.906 50 5 IHBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O ZINC000033850702 527636441 /nfs/dbraw/zinc/63/64/41/527636441.db2.gz XNIVVIAZFBWMSW-CVUDBVLYSA-N 0 0 441.440 3.600 50 5 IHBARN NC(=O)c1c2c(sc1NC(=O)CSc1nc3ccc([N+](=O)[O-])cc3s1)CCCC2 ZINC000010592533 556150430 /nfs/dbraw/zinc/15/04/30/556150430.db2.gz YTYFVSQVUSSHGP-UHFFFAOYSA-N 0 0 448.551 3.975 50 5 IHBARN Cc1c(Br)c(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)nn1C ZINC000013961074 556348709 /nfs/dbraw/zinc/34/87/09/556348709.db2.gz MKUDFIOSCBPBPH-UHFFFAOYSA-N 0 0 428.319 3.975 50 5 IHBARN CC(C)(C)OC(=O)NC[C@@H](Nc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C1CCCCC1 ZINC000072275433 556455125 /nfs/dbraw/zinc/45/51/25/556455125.db2.gz JFOFAHQLYUUURO-QGZVFWFLSA-N 0 0 431.493 3.717 50 5 IHBARN CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000032926819 556655725 /nfs/dbraw/zinc/65/57/25/556655725.db2.gz AQVOTGHDHSYQMZ-UHFFFAOYSA-N 0 0 448.266 3.798 50 5 IHBARN O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000024198157 556689463 /nfs/dbraw/zinc/68/94/63/556689463.db2.gz IBVCOFVBYGAVPU-UHFFFAOYSA-N 0 0 430.417 3.598 50 5 IHBARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000013732834 556720219 /nfs/dbraw/zinc/72/02/19/556720219.db2.gz GLXOCJNYTLJXSA-OAQYLSRUSA-N 0 0 429.436 3.556 50 5 IHBARN CCc1ccc(Nc2nnc(SCC(=O)NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000003360324 556811757 /nfs/dbraw/zinc/81/17/57/556811757.db2.gz MFNPJRVPJJYOBV-UHFFFAOYSA-N 0 0 443.510 3.801 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000096786949 556842779 /nfs/dbraw/zinc/84/27/79/556842779.db2.gz SCCPQDAGFFQDBE-BDTNDASRSA-N 0 0 445.431 3.655 50 5 IHBARN CCN1CCN(C(=O)c2cc(Cl)ccc2OC(=O)/C=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000098009325 557017876 /nfs/dbraw/zinc/01/78/76/557017876.db2.gz JRMWTGIZRXILMS-TWGQIWQCSA-N 0 0 443.887 3.645 50 5 IHBARN COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000010795879 557027433 /nfs/dbraw/zinc/02/74/33/557027433.db2.gz FIYUHHMCMLWPHL-LHXVZLOVSA-N 0 0 434.832 3.849 50 5 IHBARN O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1nc(NCCc2ccccc2)ncc1Cl ZINC000048303430 557058812 /nfs/dbraw/zinc/05/88/12/557058812.db2.gz ZIRNOASMVRKOJN-UHFFFAOYSA-N 0 0 440.891 3.535 50 5 IHBARN CN1CCCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000017364262 557074361 /nfs/dbraw/zinc/07/43/61/557074361.db2.gz SPYVMAXBKBJCBB-UHFFFAOYSA-N 0 0 432.484 3.625 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000017750194 557115778 /nfs/dbraw/zinc/11/57/78/557115778.db2.gz MOSFIMPGJSYNDM-BDTNDASRSA-N 0 0 445.431 3.655 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 ZINC000000678167 557132130 /nfs/dbraw/zinc/13/21/30/557132130.db2.gz MWFPOXVDXLLJJA-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN Cc1cccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 ZINC000000754955 557167996 /nfs/dbraw/zinc/16/79/96/557167996.db2.gz ADQWIJLDDFLHLR-OAQYLSRUSA-N 0 0 429.432 3.749 50 5 IHBARN Cc1ccccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000754948 557168867 /nfs/dbraw/zinc/16/88/67/557168867.db2.gz OJZVMQDRRUQCDT-NRFANRHFSA-N 0 0 429.432 3.749 50 5 IHBARN Cc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])c5cccnc54)CC3)n2)cc1 ZINC000024983901 557185848 /nfs/dbraw/zinc/18/58/48/557185848.db2.gz NZLUCHVVOVPXHQ-UHFFFAOYSA-N 0 0 430.468 3.824 50 5 IHBARN O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000024920816 557224858 /nfs/dbraw/zinc/22/48/58/557224858.db2.gz NEBZKPFPIMIMGX-UHFFFAOYSA-N 0 0 426.473 3.815 50 5 IHBARN Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000018043246 557234362 /nfs/dbraw/zinc/23/43/62/557234362.db2.gz SZWUKONEPNTQLQ-UHFFFAOYSA-N 0 0 433.940 3.609 50 5 IHBARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000018119072 557238205 /nfs/dbraw/zinc/23/82/05/557238205.db2.gz KKWLEQOPCNKWOY-BDTNDASRSA-N 0 0 445.431 3.655 50 5 IHBARN N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1 ZINC000101170474 557259982 /nfs/dbraw/zinc/25/99/82/557259982.db2.gz BJXMYLQOTBMQEM-UHFFFAOYSA-N 0 0 445.498 3.703 50 5 IHBARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102709327 557367620 /nfs/dbraw/zinc/36/76/20/557367620.db2.gz SJZVHCSHLUOAHU-BHDDXSALSA-N 0 0 445.431 3.655 50 5 IHBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000102711609 557373803 /nfs/dbraw/zinc/37/38/03/557373803.db2.gz FNORUDMBNCDKKE-BHDDXSALSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102760351 557385316 /nfs/dbraw/zinc/38/53/16/557385316.db2.gz QYGAIPNYDYKXHJ-FDFHNCONSA-N 0 0 429.432 3.954 50 5 IHBARN Cc1cc(NC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)no1 ZINC000000845328 557453112 /nfs/dbraw/zinc/45/31/12/557453112.db2.gz QCVGOZSJYQKCOC-UHFFFAOYSA-N 0 0 432.318 3.872 50 5 IHBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCCC(C)C)[C@H]3C2)cc1 ZINC000104919786 557465544 /nfs/dbraw/zinc/46/55/44/557465544.db2.gz ZXUAVKCNRFVRQU-ISKFKSNPSA-N 0 0 436.556 3.933 50 5 IHBARN CCN(Cc1ccccc1)C(=O)COC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000014846501 557476169 /nfs/dbraw/zinc/47/61/69/557476169.db2.gz IYMKCROUAKAPRO-UHFFFAOYSA-N 0 0 428.488 3.747 50 5 IHBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000000847746 557485710 /nfs/dbraw/zinc/48/57/10/557485710.db2.gz PWXHULCQSBEFNJ-UHFFFAOYSA-N 0 0 427.438 3.657 50 5 IHBARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000867178 557831962 /nfs/dbraw/zinc/83/19/62/557831962.db2.gz KRGGYUACLJJVSC-QGZVFWFLSA-N 0 0 432.889 3.688 50 5 IHBARN Cc1ccc(-n2c3ncn(Cc4cccc([N+](=O)[O-])c4)c3c(=O)n(CC(C)C)c2=O)c(C)c1 ZINC000034694242 557848781 /nfs/dbraw/zinc/84/87/81/557848781.db2.gz WOQJSYJDUSPBSO-UHFFFAOYSA-N 0 0 447.495 3.578 50 5 IHBARN COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000002117929 562925869 /nfs/dbraw/zinc/92/58/69/562925869.db2.gz ZSRBLOXIPGHHQC-UHFFFAOYSA-N 0 0 429.414 3.761 50 5 IHBARN COc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1 ZINC000025115108 568636590 /nfs/dbraw/zinc/63/65/90/568636590.db2.gz QREKJQDHQHHBIR-UHFFFAOYSA-N 0 0 448.497 3.525 50 5 IHBARN O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025174933 568646696 /nfs/dbraw/zinc/64/66/96/568646696.db2.gz GZCSOWDNAUOOSH-UHFFFAOYSA-N 0 0 445.401 3.762 50 5 IHBARN COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)Nn1c(nc3ccccc3c1=O)C2 ZINC000000988466 568648796 /nfs/dbraw/zinc/64/87/96/568648796.db2.gz FFNGMMWDTKGLQD-HSZRJFAPSA-N 0 0 444.447 3.559 50 5 IHBARN CC(C)N(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001061232 568655410 /nfs/dbraw/zinc/65/54/10/568655410.db2.gz GIRNAJUAASTIMN-UHFFFAOYSA-N 0 0 436.877 3.898 50 5 IHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000001143142 568660878 /nfs/dbraw/zinc/66/08/78/568660878.db2.gz PDDBOPCOFMYJAP-UHFFFAOYSA-N 0 0 439.493 3.677 50 5 IHBARN COc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000001135923 568661806 /nfs/dbraw/zinc/66/18/06/568661806.db2.gz ZJURUSMRBKOMNZ-UHFFFAOYSA-N 0 0 432.388 3.761 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F ZINC000001152094 568662285 /nfs/dbraw/zinc/66/22/85/568662285.db2.gz FIJOJPHESVFCPK-QGZVFWFLSA-N 0 0 427.766 3.678 50 5 IHBARN O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001157144 568662572 /nfs/dbraw/zinc/66/25/72/568662572.db2.gz NYZFKYJSKXSTNI-UHFFFAOYSA-N 0 0 443.456 3.564 50 5 IHBARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000001158097 568662665 /nfs/dbraw/zinc/66/26/65/568662665.db2.gz QBDMPSQFKVZCQQ-INIZCTEOSA-N 0 0 438.843 3.958 50 5 IHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F ZINC000001171511 568732330 /nfs/dbraw/zinc/73/23/30/568732330.db2.gz FMEJEGNVTXGALZ-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN CCOc1cc(C=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000001172135 568732376 /nfs/dbraw/zinc/73/23/76/568732376.db2.gz UZMMPXCLOMVLLJ-UHFFFAOYSA-N 0 0 427.194 3.990 50 5 IHBARN COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1F ZINC000001171051 568732436 /nfs/dbraw/zinc/73/24/36/568732436.db2.gz UJKGBCVOZVPJQY-UHFFFAOYSA-N 0 0 428.239 3.632 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc2sc3ccccc3n12 ZINC000003329815 568746263 /nfs/dbraw/zinc/74/62/63/568746263.db2.gz BNALSMLAFXFHAV-SNVBAGLBSA-N 0 0 429.483 3.980 50 5 IHBARN CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1 ZINC000004089588 568760619 /nfs/dbraw/zinc/76/06/19/568760619.db2.gz JVZOAYHQDGJUPI-UHFFFAOYSA-N 0 0 431.470 3.687 50 5 IHBARN COc1c(Cl)cc(S(=O)(=O)N(C)c2ccccc2)c(Br)c1[N+](=O)[O-] ZINC000083869605 568784017 /nfs/dbraw/zinc/78/40/17/568784017.db2.gz XAPYEEDLRQVGPS-UHFFFAOYSA-N 0 0 435.683 3.844 50 5 IHBARN COC(=O)c1c(-c2ccccc2Cl)noc1-c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000001383805 568784151 /nfs/dbraw/zinc/78/41/51/568784151.db2.gz HLGGRJMWNIGCBA-UHFFFAOYSA-N 0 0 425.788 3.938 50 5 IHBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000015474198 568784767 /nfs/dbraw/zinc/78/47/67/568784767.db2.gz CUDRWUNXMPWNEG-UHFFFAOYSA-N 0 0 445.781 3.743 50 5 IHBARN Cc1nn(CCCC(=O)Nc2ccc(I)cc2C)c(C)c1[N+](=O)[O-] ZINC000001428856 568794211 /nfs/dbraw/zinc/79/42/11/568794211.db2.gz NHUVBZFUCBSWTA-UHFFFAOYSA-N 0 0 442.257 3.740 50 5 IHBARN O=C(OCc1cnc(-c2ccccc2)s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016045557 568868168 /nfs/dbraw/zinc/86/81/68/568868168.db2.gz DBIXPWWDGVUVGL-UHFFFAOYSA-N 0 0 425.466 3.912 50 5 IHBARN Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000016294319 568875533 /nfs/dbraw/zinc/87/55/33/568875533.db2.gz SHFASBXAENCEER-UHFFFAOYSA-N 0 0 429.527 3.888 50 5 IHBARN Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(I)cc1 ZINC000006194338 568876264 /nfs/dbraw/zinc/87/62/64/568876264.db2.gz YFKBIOLQXZZBCD-UHFFFAOYSA-N 0 0 441.250 3.635 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000137953488 568907086 /nfs/dbraw/zinc/90/70/86/568907086.db2.gz VUKMGDAVKDJOAH-FDFHNCONSA-N 0 0 429.432 3.642 50 5 IHBARN O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000016487848 568914366 /nfs/dbraw/zinc/91/43/66/568914366.db2.gz GSDMWJCKEIWFKE-UHFFFAOYSA-N 0 0 430.464 3.810 50 5 IHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F ZINC000016491400 568915244 /nfs/dbraw/zinc/91/52/44/568915244.db2.gz DRWKQSWHOKTEDM-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN Cc1cc(C)cc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000001891980 568917875 /nfs/dbraw/zinc/91/78/75/568917875.db2.gz IHBXBSJUCOOIEL-UHFFFAOYSA-N 0 0 447.494 3.518 50 5 IHBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC[C@@H]1CCCO1 ZINC000008792364 568927318 /nfs/dbraw/zinc/92/73/18/568927318.db2.gz SNFQBHRFUKTLQS-WBVHZDCISA-N 0 0 441.487 3.654 50 5 biogenic IHBARN Cc1c(NC(=O)[C@@H](C)OC(=O)CNc2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000089540501 568936800 /nfs/dbraw/zinc/93/68/00/568936800.db2.gz XBUXNPCHKRYLKO-GFCCVEGCSA-N 0 0 436.262 3.648 50 5 IHBARN CCOC(=O)C1=C(COc2cccc(Cl)c2)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036083460 568947019 /nfs/dbraw/zinc/94/70/19/568947019.db2.gz LLWNNMYJZKEHOA-IBGZPJMESA-N 0 0 445.859 3.841 50 5 IHBARN Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[N+](=O)[O-] ZINC000169621104 568968774 /nfs/dbraw/zinc/96/87/74/568968774.db2.gz CLTDTXRBLIVUSZ-QFIPXVFZSA-N 0 0 443.463 3.865 50 5 IHBARN O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])c2ncccc12 ZINC000170596306 569141919 /nfs/dbraw/zinc/14/19/19/569141919.db2.gz XHBGTSRVTLCXSK-UHFFFAOYSA-N 0 0 443.257 3.664 50 5 IHBARN COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CSc2ccccc2)cc1=O ZINC000010255039 569153960 /nfs/dbraw/zinc/15/39/60/569153960.db2.gz JBVZALBDGGYBAY-UHFFFAOYSA-N 0 0 425.466 3.696 50 5 IHBARN COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000013324436 569155053 /nfs/dbraw/zinc/15/50/53/569155053.db2.gz MDQJGWARNBRSMA-UHFFFAOYSA-N 0 0 434.880 3.615 50 5 IHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017045146 569171366 /nfs/dbraw/zinc/17/13/66/569171366.db2.gz POVXLQDHLRLHHM-GQOCTPOGSA-N 0 0 446.438 3.505 50 5 IHBARN Cc1c(C(N)=O)sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000017094618 569173077 /nfs/dbraw/zinc/17/30/77/569173077.db2.gz GHNVGQKIEKVROB-UHFFFAOYSA-N 0 0 425.850 3.535 50 5 IHBARN COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c1 ZINC000017244631 569176112 /nfs/dbraw/zinc/17/61/12/569176112.db2.gz VOEFIFMWXAJBRR-GJZGRUSLSA-N 0 0 447.513 3.522 50 5 IHBARN O=C1CN(C2CCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002092394 569178804 /nfs/dbraw/zinc/17/88/04/569178804.db2.gz RKMYFNRTXRSITN-XUZZJYLKSA-N 0 0 444.491 3.704 50 5 biogenic IHBARN O=C1CN(C2CCCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000002113496 569182083 /nfs/dbraw/zinc/18/20/83/569182083.db2.gz SSIFSZDXPSPDCV-XUZZJYLKSA-N 0 0 444.491 3.704 50 5 biogenic IHBARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n32)C1 ZINC000037554304 569200435 /nfs/dbraw/zinc/20/04/35/569200435.db2.gz QQFLCPIUMAIAON-MRXNPFEDSA-N 0 0 446.467 3.632 50 5 IHBARN COc1ccc2sc(S[C@@H]3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3=O)nc2c1 ZINC000002215162 569202861 /nfs/dbraw/zinc/20/28/61/569202861.db2.gz IPJGRQOJPOJPIA-OAHLLOKOSA-N 0 0 433.442 3.776 50 5 IHBARN CCn1ccnc1CN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@H]1C ZINC000241634643 569203184 /nfs/dbraw/zinc/20/31/84/569203184.db2.gz PNZPFTSDERJYOE-GOSISDBHSA-N 0 0 433.512 3.753 50 5 IHBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1C[C@H]1CCCO1 ZINC000002246766 569214533 /nfs/dbraw/zinc/21/45/33/569214533.db2.gz UDNFESXRVFAZNT-GOSISDBHSA-N 0 0 425.492 3.830 50 5 IHBARN COc1ccc(C(=O)Nn2c(=O)c3ccccc3nc2-c2cccc(C)c2)cc1[N+](=O)[O-] ZINC000027527541 569263368 /nfs/dbraw/zinc/26/33/68/569263368.db2.gz BHGXUGIVMUIRHP-UHFFFAOYSA-N 0 0 430.420 3.673 50 5 IHBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002305370 569271629 /nfs/dbraw/zinc/27/16/29/569271629.db2.gz SWSCLMAZRPUDOT-UHFFFAOYSA-N 0 0 429.480 3.637 50 5 IHBARN CC(C)CCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008769578 569290321 /nfs/dbraw/zinc/29/03/21/569290321.db2.gz WVURHXBQJVJIRJ-ZJSXRUAMSA-N 0 0 446.507 3.807 50 5 IHBARN O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009010274 569293027 /nfs/dbraw/zinc/29/30/27/569293027.db2.gz SNMYANKXZKSIDG-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1 ZINC000009318487 569295359 /nfs/dbraw/zinc/29/53/59/569295359.db2.gz LHPSTWBNNOULHF-UHFFFAOYSA-N 0 0 443.510 3.748 50 5 IHBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)c1ccc(F)cc1 ZINC000009371531 569295851 /nfs/dbraw/zinc/29/58/51/569295851.db2.gz FHRKAGHNUHKFDK-UHFFFAOYSA-N 0 0 448.362 3.574 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002410378 569300781 /nfs/dbraw/zinc/30/07/81/569300781.db2.gz RGIIEBCGSRXCIN-UHFFFAOYSA-N 0 0 429.480 3.719 50 5 IHBARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c3)nn12 ZINC000013148222 569312016 /nfs/dbraw/zinc/31/20/16/569312016.db2.gz FELGZTUJXGDYCD-UHFFFAOYSA-N 0 0 438.469 3.893 50 5 IHBARN CN(c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1F ZINC000013149446 569312256 /nfs/dbraw/zinc/31/22/56/569312256.db2.gz YWXIIOAOBNOKIS-UHFFFAOYSA-N 0 0 430.413 3.778 50 5 IHBARN O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000019643566 569324828 /nfs/dbraw/zinc/32/48/28/569324828.db2.gz VNHQJMDRDIGDMU-HNNXBMFYSA-N 0 0 445.526 3.825 50 5 IHBARN O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc21)c1cccc([N+](=O)[O-])c1 ZINC000019863746 569330771 /nfs/dbraw/zinc/33/07/71/569330771.db2.gz UANVEQLEMKOXBP-UHFFFAOYSA-N 0 0 427.844 3.848 50 5 IHBARN CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COCc1ccccc1 ZINC000096275792 569388422 /nfs/dbraw/zinc/38/84/22/569388422.db2.gz RWYZAAVSPMOEGY-UHFFFAOYSA-N 0 0 438.484 3.889 50 5 IHBARN CCC1=NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2N1CC(C)C ZINC000096292831 569391342 /nfs/dbraw/zinc/39/13/42/569391342.db2.gz FRABGEJIXQTPPB-UHFFFAOYSA-N 0 0 430.486 3.820 50 5 IHBARN Cc1[nH]c2ccc(C(=O)N3CCCN(c4nc5cc([N+](=O)[O-])ccc5[nH]4)CC3)cc2c1C ZINC000097115128 569403103 /nfs/dbraw/zinc/40/31/03/569403103.db2.gz VCCUSLITZGJOMW-UHFFFAOYSA-N 0 0 432.484 3.922 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N2C(=O)CCSC2=N1 ZINC000002502910 569405795 /nfs/dbraw/zinc/40/57/95/569405795.db2.gz HFSFOKYYYAENHW-HXUWFJFHSA-N 0 0 437.477 3.988 50 5 IHBARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N2C(=O)CCSC2=N1 ZINC000002502058 569406017 /nfs/dbraw/zinc/40/60/17/569406017.db2.gz QKEQTBMSZNXCMZ-FQEVSTJZSA-N 0 0 437.477 3.988 50 5 IHBARN CC(=O)Nc1cccc([C@H](C)NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)c1 ZINC000225833785 569409280 /nfs/dbraw/zinc/40/92/80/569409280.db2.gz NHTHXQOEHMPAOZ-VIFPVBQESA-N 0 0 432.285 3.900 50 5 IHBARN Cc1cc(I)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002780093 569420834 /nfs/dbraw/zinc/42/08/34/569420834.db2.gz QXPKBJFOQZGHDR-UHFFFAOYSA-N 0 0 427.154 3.668 50 5 IHBARN COC(=O)c1c(C)c(C)sc1NC(=O)c1ccccc1Cn1nc([N+](=O)[O-])cc1C ZINC000002795449 569421664 /nfs/dbraw/zinc/42/16/64/569421664.db2.gz DBMZPSVBEWWHRE-UHFFFAOYSA-N 0 0 428.470 3.865 50 5 IHBARN COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002800637 569422365 /nfs/dbraw/zinc/42/23/65/569422365.db2.gz UXUPRCSMKFICIL-INIZCTEOSA-N 0 0 428.319 3.834 50 5 IHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1c(F)cccc1F ZINC000002856169 569423482 /nfs/dbraw/zinc/42/34/82/569423482.db2.gz ZCXQVIATVRRMCT-UHFFFAOYSA-N 0 0 447.419 3.707 50 5 IHBARN CCOc1ccccc1N1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000029541048 569431507 /nfs/dbraw/zinc/43/15/07/569431507.db2.gz MSOUIWFDWGSRQF-UHFFFAOYSA-N 0 0 441.531 3.902 50 5 IHBARN O=C(c1ccccc1)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000057366889 569432298 /nfs/dbraw/zinc/43/22/98/569432298.db2.gz PCPAKLYWMFPJOT-UHFFFAOYSA-N 0 0 445.475 3.877 50 5 IHBARN CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000003195831 569441545 /nfs/dbraw/zinc/44/15/45/569441545.db2.gz KFLDXDOBCRAPMO-UHFFFAOYSA-N 0 0 430.372 3.552 50 5 IHBARN CCOC(=O)C[C@@H](NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000058023405 569445441 /nfs/dbraw/zinc/44/54/41/569445441.db2.gz JCNLQJOKXIBZLL-LJQANCHMSA-N 0 0 427.457 3.602 50 5 IHBARN O=C(CCC1CCCC1)N1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000031392492 569456270 /nfs/dbraw/zinc/45/62/70/569456270.db2.gz UUUUCESXRPRQHX-UHFFFAOYSA-N 0 0 445.563 3.796 50 5 IHBARN Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000004157088 569460522 /nfs/dbraw/zinc/46/05/22/569460522.db2.gz BBWAWGLQPHOESU-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1 ZINC000004178309 569460617 /nfs/dbraw/zinc/46/06/17/569460617.db2.gz MUVNRVLZPZBNRM-UHFFFAOYSA-N 0 0 444.399 3.744 50 5 IHBARN C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)C(=O)c1ccccc1 ZINC000008441641 569464431 /nfs/dbraw/zinc/46/44/31/569464431.db2.gz WLWUVCFDKCBNIA-AWEZNQCLSA-N 0 0 444.399 3.824 50 5 IHBARN Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CCc1ccc(F)cc1 ZINC000008772211 569475309 /nfs/dbraw/zinc/47/53/09/569475309.db2.gz VKCGSCCTAUNNGJ-UHFFFAOYSA-N 0 0 449.438 3.874 50 5 IHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000008836785 569478167 /nfs/dbraw/zinc/47/81/67/569478167.db2.gz KTBYKVCPRJOFFH-UHFFFAOYSA-N 0 0 443.507 3.778 50 5 IHBARN CCC(=O)Oc1cn(CCCN2CCCC2=O)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871211 569480752 /nfs/dbraw/zinc/48/07/52/569480752.db2.gz ARFKAJDORSQXMR-UHFFFAOYSA-N 0 0 433.512 3.728 50 5 IHBARN Cc1cc(C)n(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)n1 ZINC000008996676 569495789 /nfs/dbraw/zinc/49/57/89/569495789.db2.gz PVRUJFMNZNTWSH-UHFFFAOYSA-N 0 0 448.483 3.555 50 5 IHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009097135 569501517 /nfs/dbraw/zinc/50/15/17/569501517.db2.gz CQLWCUKHRZSMSZ-QZTJIDSGSA-N 0 0 442.432 3.757 50 5 IHBARN COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)c1 ZINC000009316644 569522218 /nfs/dbraw/zinc/52/22/18/569522218.db2.gz PLBSMNKKBSPFHG-UHFFFAOYSA-N 0 0 430.420 3.922 50 5 IHBARN CN1C2=C(C(=O)N(c3cccc(C(F)(F)F)c3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000009361143 569525855 /nfs/dbraw/zinc/52/58/55/569525855.db2.gz QIOZFLAOXUPHSQ-QGZVFWFLSA-N 0 0 432.358 3.611 50 5 IHBARN COc1cc(C(=O)COC(=O)c2ccc(SC)c([N+](=O)[O-])c2)ccc1OC(F)F ZINC000009414697 569532076 /nfs/dbraw/zinc/53/20/76/569532076.db2.gz QJHQBCUKACPRGB-UHFFFAOYSA-N 0 0 427.381 3.966 50 5 IHBARN COc1cccc([C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)c1 ZINC000009463061 569537375 /nfs/dbraw/zinc/53/73/75/569537375.db2.gz WSAARFFRRVDVEA-QGZVFWFLSA-N 0 0 447.435 3.612 50 5 IHBARN COc1cc(C(=O)NCCc2csc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1OC ZINC000009569531 569547586 /nfs/dbraw/zinc/54/75/86/569547586.db2.gz JAWXYJSGNJCORG-UHFFFAOYSA-N 0 0 431.445 3.847 50 5 IHBARN Cc1ccc(NC(=O)[C@H](C)OC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009581173 569549106 /nfs/dbraw/zinc/54/91/06/569549106.db2.gz BXBWFWDFBOOHFB-LBPRGKRZSA-N 0 0 425.363 3.904 50 5 IHBARN CCOc1cc(Br)c(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OCC ZINC000009586578 569549686 /nfs/dbraw/zinc/54/96/86/569549686.db2.gz QGUMQWVDIUIHOD-UHFFFAOYSA-N 0 0 449.257 3.951 50 5 IHBARN C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)C12CC3CC(CC(C3)C1)C2 ZINC000009630817 569553629 /nfs/dbraw/zinc/55/36/29/569553629.db2.gz VTODRLJLBVOKCY-CSNVJCEJSA-N 0 0 442.545 3.604 50 5 IHBARN Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009668243 569557911 /nfs/dbraw/zinc/55/79/11/569557911.db2.gz CZKDWFLRMZJQLI-UHFFFAOYSA-N 0 0 435.845 3.716 50 5 IHBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009708337 569561974 /nfs/dbraw/zinc/56/19/74/569561974.db2.gz GRGQPJSCTPMJRP-IBGZPJMESA-N 0 0 436.493 3.515 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O ZINC000010188123 569578789 /nfs/dbraw/zinc/57/87/89/569578789.db2.gz UTLATHICBVUTHN-UHFFFAOYSA-N 0 0 448.410 3.753 50 5 IHBARN O=C1OCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1cccc(Br)c1 ZINC000001427980 132245275 /nfs/dbraw/zinc/24/52/75/132245275.db2.gz NOFLWURGKFQSBN-HNNXBMFYSA-N 0 0 429.226 3.689 50 5 IHBARN O=C1OCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)N2c1cccc(Br)c1 ZINC000001429585 132245403 /nfs/dbraw/zinc/24/54/03/132245403.db2.gz KHUAJUOXAPZHSJ-HNNXBMFYSA-N 0 0 429.226 3.689 50 5 IHBARN Cc1ccnc(N2CCN(c3c4ccccc4n(-c4ccccc4)c(=O)c3[N+](=O)[O-])CC2)c1 ZINC000008837217 132295751 /nfs/dbraw/zinc/29/57/51/132295751.db2.gz WPHPBYMLGHULPB-UHFFFAOYSA-N 0 0 441.491 3.929 50 5 IHBARN Cc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000008986161 132299492 /nfs/dbraw/zinc/29/94/92/132299492.db2.gz NTHACYYUMGGWRZ-UHFFFAOYSA-N 0 0 438.362 3.793 50 5 IHBARN C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009510779 132319952 /nfs/dbraw/zinc/31/99/52/132319952.db2.gz KPPIQSMZVWWMDF-CQSZACIVSA-N 0 0 442.428 3.677 50 5 IHBARN O=c1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2scc(-c3ccccc3)n21 ZINC000009561989 132321704 /nfs/dbraw/zinc/32/17/04/132321704.db2.gz FPNXGJPLMLLNIO-UHFFFAOYSA-N 0 0 447.520 3.653 50 5 IHBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000009972110 132333439 /nfs/dbraw/zinc/33/34/39/132333439.db2.gz ASAJVKTXYLOMQU-UHFFFAOYSA-N 0 0 438.528 3.946 50 5 IHBARN CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012650779 520366693 /nfs/dbraw/zinc/36/66/93/520366693.db2.gz LXEZIBVVNNQTNQ-UHFFFAOYSA-N 0 0 432.285 3.551 50 5 IHBARN CCOC(=O)[C@@H](C(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020677966 520998151 /nfs/dbraw/zinc/99/81/51/520998151.db2.gz VSMOKVGDNJALSG-HXUWFJFHSA-N 0 0 434.514 3.682 50 5 IHBARN CN(C)S(=O)(=O)c1ccc(SCc2cc(=O)oc3ccc4ccccc4c23)nc1 ZINC000022225075 521988379 /nfs/dbraw/zinc/98/83/79/521988379.db2.gz OMTKHBRCVIHNKF-UHFFFAOYSA-N 0 0 426.519 3.884 50 5 IHBARN COc1cc(CNC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000015137095 522434520 /nfs/dbraw/zinc/43/45/20/522434520.db2.gz WHJUYCRZFLFNDE-OAHLLOKOSA-N 0 0 443.500 3.787 50 5 IHBARN COc1cc(CNc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])cc(OC)c1 ZINC000020738684 522491609 /nfs/dbraw/zinc/49/16/09/522491609.db2.gz GSQXKCZNSGWLAP-OALUTQOASA-N 0 0 439.468 3.904 50 5 IHBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CCc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000001150492 523590987 /nfs/dbraw/zinc/59/09/87/523590987.db2.gz NELMJESBALFIGL-RUZDIDTESA-N 0 0 446.459 3.653 50 5 IHBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(OC(F)F)c(OC)c1 ZINC000012521574 523964318 /nfs/dbraw/zinc/96/43/18/523964318.db2.gz LADSOTXGVCBALY-UHFFFAOYSA-N 0 0 426.372 3.620 50 5 IHBARN Cc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1[N+](=O)[O-] ZINC000001313605 524168269 /nfs/dbraw/zinc/16/82/69/524168269.db2.gz QDQUJUKNPHFYMX-UHFFFAOYSA-N 0 0 434.452 3.711 50 5 IHBARN C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000012553832 525217611 /nfs/dbraw/zinc/21/76/11/525217611.db2.gz ILAPHKKZQDDJDZ-AWEZNQCLSA-N 0 0 447.333 3.600 50 5 IHBARN Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000015881356 526069674 /nfs/dbraw/zinc/06/96/74/526069674.db2.gz FIDRKYQPCDOPSJ-UHFFFAOYSA-N 0 0 429.436 3.866 50 5 IHBARN Cc1ccc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-] ZINC000012887001 526153120 /nfs/dbraw/zinc/15/31/20/526153120.db2.gz HENHQOAHXJQLHA-UHFFFAOYSA-N 0 0 438.509 3.649 50 5 IHBARN O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000012137371 526414746 /nfs/dbraw/zinc/41/47/46/526414746.db2.gz LZDQJZGFJXIYIR-UHFFFAOYSA-N 0 0 429.498 3.754 50 5 IHBARN O=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015881983 526493948 /nfs/dbraw/zinc/49/39/48/526493948.db2.gz BCAADLVVVJCDHF-SFHVURJKSA-N 0 0 434.857 3.786 50 5 IHBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000012522147 526969369 /nfs/dbraw/zinc/96/93/69/526969369.db2.gz ADIQBIONQAVZMR-UHFFFAOYSA-N 0 0 431.467 3.548 50 5 IHBARN O=C(CSc1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000014826650 527043438 /nfs/dbraw/zinc/04/34/38/527043438.db2.gz LXQARUNBIXAPAB-UHFFFAOYSA-N 0 0 435.508 3.615 50 5 IHBARN Cc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CCCC3 ZINC000035888232 527207320 /nfs/dbraw/zinc/20/73/20/527207320.db2.gz DTKLMBDIMJCASI-UHFFFAOYSA-N 0 0 437.525 3.749 50 5 IHBARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)no1 ZINC000032774323 556336256 /nfs/dbraw/zinc/33/62/56/556336256.db2.gz IGGWGHPOKXPLCJ-GUTXKFCHSA-N 0 0 430.461 3.558 50 5 IHBARN C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013522686 556512100 /nfs/dbraw/zinc/51/21/00/556512100.db2.gz OITLREMYHFSLEM-VIFPVBQESA-N 0 0 426.303 3.526 50 5 IHBARN CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000004583716 556572053 /nfs/dbraw/zinc/57/20/53/556572053.db2.gz PTXSGHYXOKJNCM-SECBINFHSA-N 0 0 449.147 3.502 50 5 IHBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1cccnc1 ZINC000033013646 556663184 /nfs/dbraw/zinc/66/31/84/556663184.db2.gz YUXSLLMJSRFYNI-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN Cc1ccccc1-n1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(-c1ccccc1C)c3=O ZINC000000629056 556679803 /nfs/dbraw/zinc/67/98/03/556679803.db2.gz KRDYLLZBDYDHLO-UHFFFAOYSA-N 0 0 446.462 3.661 50 5 IHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000018245024 556687883 /nfs/dbraw/zinc/68/78/83/556687883.db2.gz UHCSVBBEXILQTG-ROUUACIJSA-N 0 0 441.871 3.981 50 5 IHBARN Cc1cccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)c1 ZINC000013750591 556724673 /nfs/dbraw/zinc/72/46/73/556724673.db2.gz YKBFLFZZEKGQOC-UNOMPAQXSA-N 0 0 430.445 3.842 50 5 IHBARN Nn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000003295774 556811004 /nfs/dbraw/zinc/81/10/04/556811004.db2.gz WBDZYIBHQURKKU-UHFFFAOYSA-N 0 0 439.284 3.605 50 5 IHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](c1nc2ccccc2n1C)c1ccccc1 ZINC000062581048 556836733 /nfs/dbraw/zinc/83/67/33/556836733.db2.gz PQHJAVKXWYGGGA-NRFANRHFSA-N 0 0 436.493 3.858 50 5 IHBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCN1CCOCC1)c1nc2ccccc2s1 ZINC000022998164 556838818 /nfs/dbraw/zinc/83/88/18/556838818.db2.gz JTOQDPHXGFMYGK-JXMROGBWSA-N 0 0 438.509 3.583 50 5 IHBARN CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000022997364 556839559 /nfs/dbraw/zinc/83/95/59/556839559.db2.gz AJWHBNZRJCEAMG-UHFFFAOYSA-N 0 0 444.513 3.729 50 5 IHBARN CCOC(=O)C1CCC(CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004670106 556864733 /nfs/dbraw/zinc/86/47/33/556864733.db2.gz GFGRGWGDFNIDPX-UHFFFAOYSA-N 0 0 426.535 3.611 50 5 IHBARN CC(=O)Nc1ccc2c(COC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000049613073 557115507 /nfs/dbraw/zinc/11/55/07/557115507.db2.gz VNJKPYZIGJRLLY-UHFFFAOYSA-N 0 0 437.408 3.591 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1F ZINC000017822869 557124477 /nfs/dbraw/zinc/12/44/77/557124477.db2.gz FIFWEEJBBWAZQK-QHAWAJNXSA-N 0 0 433.395 3.785 50 5 IHBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000675475 557132545 /nfs/dbraw/zinc/13/25/45/557132545.db2.gz PWWVPHVUAJFJSJ-UHFFFAOYSA-N 0 0 425.466 3.668 50 5 IHBARN O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000727071 557151257 /nfs/dbraw/zinc/15/12/57/557151257.db2.gz STCDBMAPUZBROM-HXUWFJFHSA-N 0 0 433.395 3.580 50 5 IHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000100020016 557160644 /nfs/dbraw/zinc/16/06/44/557160644.db2.gz SSEWBNDBUHOLEG-UHFFFAOYSA-N 0 0 434.320 3.875 50 5 IHBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000018068841 557235009 /nfs/dbraw/zinc/23/50/09/557235009.db2.gz LEDCWLZFYZHCKR-QHAWAJNXSA-N 0 0 433.395 3.785 50 5 IHBARN COc1ccc(N2O[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000101894032 557305902 /nfs/dbraw/zinc/30/59/02/557305902.db2.gz FZKPBSNVJMQEFD-FSSWDIPSSA-N 0 0 445.431 3.655 50 5 IHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000011667300 557317983 /nfs/dbraw/zinc/31/79/83/557317983.db2.gz ZUXWGGGBSBIPCI-HUUCEWRRSA-N 0 0 447.513 3.522 50 5 IHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1Br ZINC000014255136 557329708 /nfs/dbraw/zinc/32/97/08/557329708.db2.gz AWDBIWMLRCBIJT-UHFFFAOYSA-N 0 0 436.081 3.921 50 5 IHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102744270 557376964 /nfs/dbraw/zinc/37/69/64/557376964.db2.gz GNAQYFYMIOVTGC-LJQANCHMSA-N 0 0 444.513 3.648 50 5 IHBARN O=C(Nc1nc(Oc2ccc([N+](=O)[O-])cc2)cs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103444110 557436819 /nfs/dbraw/zinc/43/68/19/557436819.db2.gz INMARRMQRJIRSE-UHFFFAOYSA-N 0 0 431.342 3.912 50 5 IHBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)NCCC(C)C)[C@H]3C2)cc1 ZINC000104919788 557465462 /nfs/dbraw/zinc/46/54/62/557465462.db2.gz ZXUAVKCNRFVRQU-LADGPHEKSA-N 0 0 436.556 3.933 50 5 IHBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccccc1)c1ccccc1 ZINC000000853075 557830984 /nfs/dbraw/zinc/83/09/84/557830984.db2.gz FNUWWSLOCRYACM-UHFFFAOYSA-N 0 0 447.399 3.674 50 5 IHBARN CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000008606711 562957143 /nfs/dbraw/zinc/95/71/43/562957143.db2.gz QPNFWRLGZQNUQO-UHFFFAOYSA-N 0 0 437.500 3.968 50 5 IHBARN O=C(COc1cccnc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000009510030 562972655 /nfs/dbraw/zinc/97/26/55/562972655.db2.gz RXWSBEZXYDCIMM-MRXNPFEDSA-N 0 0 426.816 3.993 50 5 IHBARN COc1cccc(CNC(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 ZINC000025269633 568650751 /nfs/dbraw/zinc/65/07/51/568650751.db2.gz JVCPMWKLGTWACV-UHFFFAOYSA-N 0 0 433.464 3.830 50 5 IHBARN Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000025423426 568657147 /nfs/dbraw/zinc/65/71/47/568657147.db2.gz XYYJLBHGGKXYPY-UHFFFAOYSA-N 0 0 436.468 3.741 50 5 IHBARN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000001116299 568659581 /nfs/dbraw/zinc/65/95/81/568659581.db2.gz UKHOGZGGOUITPE-UHFFFAOYSA-N 0 0 435.502 3.666 50 5 IHBARN COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)S1 ZINC000001131848 568661505 /nfs/dbraw/zinc/66/15/05/568661505.db2.gz PPNBLTFWTSSTID-HNNXBMFYSA-N 0 0 434.861 3.696 50 5 IHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F ZINC000001152093 568662438 /nfs/dbraw/zinc/66/24/38/568662438.db2.gz FIJOJPHESVFCPK-KRWDZBQOSA-N 0 0 427.766 3.678 50 5 IHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000001167611 568664239 /nfs/dbraw/zinc/66/42/39/568664239.db2.gz YGNUEIUBSASBBW-UHFFFAOYSA-N 0 0 434.905 3.984 50 5 IHBARN O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000001173745 568732372 /nfs/dbraw/zinc/73/23/72/568732372.db2.gz WSDGUEHOQDPRRN-UHFFFAOYSA-N 0 0 436.428 3.595 50 5 IHBARN Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1[N+](=O)[O-] ZINC000015671327 568802788 /nfs/dbraw/zinc/80/27/88/568802788.db2.gz YOJMMSBZYAWVTH-UHFFFAOYSA-N 0 0 442.501 3.612 50 5 IHBARN O=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000015882723 568857323 /nfs/dbraw/zinc/85/73/23/568857323.db2.gz SADSPNJXCPLOAP-UHFFFAOYSA-N 0 0 430.471 3.821 50 5 IHBARN C[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000012951206 568872246 /nfs/dbraw/zinc/87/22/46/568872246.db2.gz CEMDWHRMETWFOW-JXFKEZNVSA-N 0 0 443.459 3.680 50 5 IHBARN Cc1cc(C)cc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000016268961 568875232 /nfs/dbraw/zinc/87/52/32/568875232.db2.gz KQAVSVJOIQAVSI-UHFFFAOYSA-N 0 0 432.933 3.702 50 5 IHBARN O=c1[nH]c2cc3c(cc2cc1-c1c2c[nH]nc2nc2c4ccc(O)cc4oc21)OCCO3 ZINC000217832532 568883417 /nfs/dbraw/zinc/88/34/17/568883417.db2.gz UHKYOWBTPKKSIE-UHFFFAOYSA-N 0 0 426.388 3.843 50 5 biogenic IHBARN O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016385501 568885791 /nfs/dbraw/zinc/88/57/91/568885791.db2.gz RRZYAJIDYUVIFW-UHFFFAOYSA-N 0 0 430.892 3.937 50 5 IHBARN O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000016400456 568887541 /nfs/dbraw/zinc/88/75/41/568887541.db2.gz KKUTUOZPINQQMG-UHFFFAOYSA-N 0 0 442.790 3.991 50 5 IHBARN O=C1NC(=S)NC1=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000016401741 568888015 /nfs/dbraw/zinc/88/80/15/568888015.db2.gz MBDVSOXLTWOOHI-ZSOIEALJSA-N 0 0 434.271 3.693 50 5 IHBARN COC(=O)c1c(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccco1 ZINC000016447393 568902663 /nfs/dbraw/zinc/90/26/63/568902663.db2.gz AZWOHWBDENNOGW-UHFFFAOYSA-N 0 0 429.410 3.849 50 5 IHBARN Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C ZINC000006443442 568907298 /nfs/dbraw/zinc/90/72/98/568907298.db2.gz JLWYRKJKLLADBH-UHFFFAOYSA-N 0 0 426.502 3.683 50 5 IHBARN CCc1c(C(=O)N(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)c(C)[nH]2)cnn1-c1ccccn1 ZINC000089282493 568916349 /nfs/dbraw/zinc/91/63/49/568916349.db2.gz CECHHONXBIDTGT-UHFFFAOYSA-N 0 0 445.483 3.709 50 5 IHBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000006474831 568919883 /nfs/dbraw/zinc/91/98/83/568919883.db2.gz VJJKOUMJYAKNCZ-UHFFFAOYSA-N 0 0 432.465 3.968 50 5 IHBARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016517542 568920428 /nfs/dbraw/zinc/92/04/28/568920428.db2.gz IMQRIVGCHNFSJX-GOSISDBHSA-N 0 0 445.815 3.695 50 5 IHBARN C[C@H](C(=O)N[C@H](c1cccs1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000026939993 568927587 /nfs/dbraw/zinc/92/75/87/568927587.db2.gz NBIYWIALKXRTFU-YJYMSZOUSA-N 0 0 435.461 3.547 50 5 IHBARN Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)NCCC(C)C)[C@@H]3C2)cc1 ZINC000169681738 568992515 /nfs/dbraw/zinc/99/25/15/568992515.db2.gz ZXUAVKCNRFVRQU-VWNXMTODSA-N 0 0 436.556 3.933 50 5 IHBARN CC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000064951966 568997078 /nfs/dbraw/zinc/99/70/78/568997078.db2.gz IYRBKHALHYTIJS-UHFFFAOYSA-N 0 0 441.918 3.898 50 5 IHBARN CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006878374 569094684 /nfs/dbraw/zinc/09/46/84/569094684.db2.gz YAETXVAHBRVUIL-UHFFFAOYSA-N 0 0 430.465 3.688 50 5 IHBARN COc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006906824 569106023 /nfs/dbraw/zinc/10/60/23/569106023.db2.gz XUNKUEXQPFNDEL-UHFFFAOYSA-N 0 0 445.453 3.892 50 5 IHBARN CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000238900565 569137784 /nfs/dbraw/zinc/13/77/84/569137784.db2.gz JPFAGBAZQUWDQJ-GUDVDZBRSA-N 0 0 429.860 3.895 50 5 IHBARN C[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1I)Oc1ccc(F)cc1 ZINC000170595086 569141435 /nfs/dbraw/zinc/14/14/35/569141435.db2.gz NBSSXAKMAVFLEM-SNVBAGLBSA-N 0 0 444.200 3.536 50 5 IHBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N(c1cccc(Br)c1)C1CCCCC1 ZINC000170635210 569176142 /nfs/dbraw/zinc/17/61/42/569176142.db2.gz KSJONRAJCVTLID-UHFFFAOYSA-N 0 0 434.290 3.885 50 5 IHBARN CC(C)CCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002094776 569179118 /nfs/dbraw/zinc/17/91/18/569179118.db2.gz WVURHXBQJVJIRJ-XUZZJYLKSA-N 0 0 446.507 3.807 50 5 biogenic IHBARN O=c1c2ccc(Cl)cc2ncn1Cc1ccc(I)cc1[N+](=O)[O-] ZINC000002529398 569192642 /nfs/dbraw/zinc/19/26/42/569192642.db2.gz KBWNOAVSVKDMOW-UHFFFAOYSA-N 0 0 441.612 3.611 50 5 IHBARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002252245 569214216 /nfs/dbraw/zinc/21/42/16/569214216.db2.gz UHKPPEVEOIISIZ-UHFFFAOYSA-N 0 0 433.899 3.951 50 5 IHBARN CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000027527751 569263494 /nfs/dbraw/zinc/26/34/94/569263494.db2.gz VMWPOBDRABYZHO-UHFFFAOYSA-N 0 0 433.424 3.745 50 5 IHBARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)CC1=O ZINC000010461949 569300251 /nfs/dbraw/zinc/30/02/51/569300251.db2.gz UGJVDLPMCXJHCN-QGZVFWFLSA-N 0 0 438.484 3.743 50 5 IHBARN O=C(N[C@@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000019228862 569316551 /nfs/dbraw/zinc/31/65/51/569316551.db2.gz LZFHHGDICAQCSU-OAHLLOKOSA-N 0 0 447.662 3.719 50 5 IHBARN C[C@@H](OC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccccc21 ZINC000019431416 569319502 /nfs/dbraw/zinc/31/95/02/569319502.db2.gz ZRXFMSJLDOEBAC-CYBMUJFWSA-N 0 0 437.408 3.579 50 5 IHBARN O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000019643570 569325045 /nfs/dbraw/zinc/32/50/45/569325045.db2.gz VNHQJMDRDIGDMU-OAHLLOKOSA-N 0 0 445.526 3.825 50 5 IHBARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2c[nH]nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020177260 569354101 /nfs/dbraw/zinc/35/41/01/569354101.db2.gz KAPMXVNLBSIYEF-UHFFFAOYSA-N 0 0 425.876 3.909 50 5 IHBARN Cn1c(=O)c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)sc2c2ccccc21 ZINC000020237813 569357464 /nfs/dbraw/zinc/35/74/64/569357464.db2.gz OPLWGJVMZBVMOL-UHFFFAOYSA-N 0 0 448.504 3.624 50 5 IHBARN CCOc1ccc(N2C(=O)c3cccc4c(NCCCO)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000095470812 569371702 /nfs/dbraw/zinc/37/17/02/569371702.db2.gz AJFKCVOECMUIGG-UHFFFAOYSA-N 0 0 435.436 3.742 50 5 IHBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000095481733 569373784 /nfs/dbraw/zinc/37/37/84/569373784.db2.gz SAVQKEGHSNRNBW-XUZZJYLKSA-N 0 0 442.431 3.952 50 5 IHBARN COCC[C@@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])c1ccc(C)o1 ZINC000095993873 569378438 /nfs/dbraw/zinc/37/84/38/569378438.db2.gz CSXVPLQABHIVSL-GOSISDBHSA-N 0 0 437.518 3.861 50 5 IHBARN CCc1c(C(=O)N[C@H]2CCc3ncc([N+](=O)[O-])cc3C2)cnn1-c1cccc(Cl)c1 ZINC000095996814 569378899 /nfs/dbraw/zinc/37/88/99/569378899.db2.gz FITIWPHHCJXCRJ-HNNXBMFYSA-N 0 0 425.876 3.679 50 5 IHBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)N(C)C)CC2)n1 ZINC000096317131 569393155 /nfs/dbraw/zinc/39/31/55/569393155.db2.gz DAOHZGNYHXKRJE-MRXNPFEDSA-N 0 0 440.548 3.601 50 5 IHBARN C[C@H]1CCCN(Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393756 569404291 /nfs/dbraw/zinc/40/42/91/569404291.db2.gz SGYDCJDFKYREQH-IBGZPJMESA-N 0 0 442.563 3.723 50 5 IHBARN Cn1cnnc1Sc1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000002658799 569415706 /nfs/dbraw/zinc/41/57/06/569415706.db2.gz ZBTNTUCBASGEFU-UHFFFAOYSA-N 0 0 427.467 3.841 50 5 IHBARN O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)NCc1ccco1 ZINC000002771740 569420894 /nfs/dbraw/zinc/42/08/94/569420894.db2.gz DZPZBSJLPNHDFQ-UHFFFAOYSA-N 0 0 446.506 3.570 50 5 IHBARN CCc1c(C)sc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O ZINC000002794787 569421684 /nfs/dbraw/zinc/42/16/84/569421684.db2.gz VECVVQCLXGFFGO-UHFFFAOYSA-N 0 0 441.513 3.740 50 5 IHBARN Cc1cc(OCc2ccc(C=C3NC(=S)N(C[C@@H]4CCCO4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000002804774 569422680 /nfs/dbraw/zinc/42/26/80/569422680.db2.gz ZBRFSIWDDZGTIA-HKJBKDEOSA-N 0 0 443.481 3.723 50 5 IHBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000226894954 569430056 /nfs/dbraw/zinc/43/00/56/569430056.db2.gz SAVQKEGHSNRNBW-URXFXBBRSA-N 0 0 442.431 3.952 50 5 IHBARN C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057218108 569430164 /nfs/dbraw/zinc/43/01/64/569430164.db2.gz UVCQMJKVDZARKS-GOSISDBHSA-N 0 0 439.537 3.732 50 5 IHBARN CCCCNC(=O)CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000002968964 569433132 /nfs/dbraw/zinc/43/31/32/569433132.db2.gz ADDFEAJBBRCPBP-UHFFFAOYSA-N 0 0 436.497 3.861 50 5 IHBARN CCOC(=O)[C@H](C(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033101 569437833 /nfs/dbraw/zinc/43/78/33/569437833.db2.gz VSMOKVGDNJALSG-FQEVSTJZSA-N 0 0 434.514 3.682 50 5 IHBARN CCOC(=O)C(C)(C)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033670 569437882 /nfs/dbraw/zinc/43/78/82/569437882.db2.gz SEQBYMIQSZAPPX-UHFFFAOYSA-N 0 0 440.905 3.781 50 5 IHBARN CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000058158766 569448854 /nfs/dbraw/zinc/44/88/54/569448854.db2.gz OENAVKYGOZKTIF-CQSZACIVSA-N 0 0 430.892 3.600 50 5 IHBARN Cc1nn(CC(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccc(C)cc2)c(C)c1[N+](=O)[O-] ZINC000058177734 569449622 /nfs/dbraw/zinc/44/96/22/569449622.db2.gz IXNVUARYZHBUIT-NRFANRHFSA-N 0 0 447.495 3.703 50 5 IHBARN COC(=O)/C=C/c1ccc(Oc2ccc(O[C@@H]3CCCCNC3=O)cc2)c([N+](=O)[O-])c1 ZINC000058325938 569453040 /nfs/dbraw/zinc/45/30/40/569453040.db2.gz SCWAMYDTESEBDA-VLUHHTHFSA-N 0 0 426.425 3.621 50 5 IHBARN O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000058438786 569454718 /nfs/dbraw/zinc/45/47/18/569454718.db2.gz SEAMHPWMQOQPBR-UHFFFAOYSA-N 0 0 427.848 3.787 50 5 IHBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000003641583 569455546 /nfs/dbraw/zinc/45/55/46/569455546.db2.gz MJXAVEFPFVFLKO-OAQYLSRUSA-N 0 0 448.435 3.524 50 5 IHBARN C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000031535830 569456709 /nfs/dbraw/zinc/45/67/09/569456709.db2.gz JMPZNXVMOPKLQX-CQSZACIVSA-N 0 0 441.875 3.817 50 5 IHBARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000004015868 569458181 /nfs/dbraw/zinc/45/81/81/569458181.db2.gz DHEISUYQFLNNFD-ZQFKLAOWSA-N 0 0 438.439 3.735 50 5 IHBARN CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1 ZINC000004089573 569458866 /nfs/dbraw/zinc/45/88/66/569458866.db2.gz KZSUCVZXWCCZQB-UHFFFAOYSA-N 0 0 430.486 3.859 50 5 IHBARN Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000032043288 569459023 /nfs/dbraw/zinc/45/90/23/569459023.db2.gz AUOXJNODWVHHKH-UHFFFAOYSA-N 0 0 430.468 3.855 50 5 IHBARN O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004122617 569459939 /nfs/dbraw/zinc/45/99/39/569459939.db2.gz WALFBUYALHPMMG-UHFFFAOYSA-N 0 0 430.892 3.937 50 5 IHBARN Cc1ccc(C2=N/C(=C\c3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000008456538 569465047 /nfs/dbraw/zinc/46/50/47/569465047.db2.gz FMPCNDSJPROSQE-MLPAPPSSSA-N 0 0 432.186 3.918 50 5 IHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000040069678 569485468 /nfs/dbraw/zinc/48/54/68/569485468.db2.gz TYYIRNICFRSZCM-UKRRQHHQSA-N 0 0 446.301 3.930 50 5 IHBARN O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000040153068 569493553 /nfs/dbraw/zinc/49/35/53/569493553.db2.gz GGSMHQXAWZUDDT-LJQANCHMSA-N 0 0 428.876 3.533 50 5 IHBARN CN1C2=C(C(=O)N(c3ccc(Cl)cc3Cl)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000009042632 569497769 /nfs/dbraw/zinc/49/77/69/569497769.db2.gz WGSSOYLGCBLEPL-KRWDZBQOSA-N 0 0 433.251 3.899 50 5 IHBARN COc1ccccc1OCCNC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009130873 569506174 /nfs/dbraw/zinc/50/61/74/569506174.db2.gz RFBRWLNPLZPODW-LBPRGKRZSA-N 0 0 427.379 3.618 50 5 IHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Nc1ccc2c(c1)OCCCO2 ZINC000009285873 569519260 /nfs/dbraw/zinc/51/92/60/569519260.db2.gz APNQWNVNNJPNPV-UHFFFAOYSA-N 0 0 433.486 3.674 50 5 IHBARN O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009335204 569523316 /nfs/dbraw/zinc/52/33/16/569523316.db2.gz TVHHPDWNIDQLQU-UHFFFAOYSA-N 0 0 437.124 3.765 50 5 IHBARN O=C(COC(=O)CCCOc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009373002 569526976 /nfs/dbraw/zinc/52/69/76/569526976.db2.gz GMKNGJRXQBZQBJ-UHFFFAOYSA-N 0 0 437.246 3.698 50 5 IHBARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000009415355 569532173 /nfs/dbraw/zinc/53/21/73/569532173.db2.gz NUMXVZDGMDLILD-HNNXBMFYSA-N 0 0 430.486 3.573 50 5 IHBARN Cc1sc2ncnc(OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)c2c1C ZINC000009492863 569540665 /nfs/dbraw/zinc/54/06/65/569540665.db2.gz NXDQASPPVXRPPG-UHFFFAOYSA-N 0 0 437.275 3.996 50 5 IHBARN COc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000009507355 569542030 /nfs/dbraw/zinc/54/20/30/569542030.db2.gz GTFXFWFRRFNJHQ-UHFFFAOYSA-N 0 0 434.452 3.584 50 5 IHBARN COc1cc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)c([N+](=O)[O-])cc1OC ZINC000009569535 569547611 /nfs/dbraw/zinc/54/76/11/569547611.db2.gz GJEUMMRRBMXPJG-UHFFFAOYSA-N 0 0 431.445 3.847 50 5 IHBARN Nc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000009636252 569554743 /nfs/dbraw/zinc/55/47/43/569554743.db2.gz QQRFPWZIWLKBPK-UHFFFAOYSA-N 0 0 433.464 3.605 50 5 IHBARN Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c([N+](=O)[O-])n1 ZINC000009643693 569555955 /nfs/dbraw/zinc/55/59/55/569555955.db2.gz AGYLJOSXUNOSAO-INIZCTEOSA-N 0 0 434.452 3.807 50 5 IHBARN Cc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1[N+](=O)[O-] ZINC000009660489 569556811 /nfs/dbraw/zinc/55/68/11/569556811.db2.gz VHHQWYBFLQGWAP-UHFFFAOYSA-N 0 0 429.436 3.866 50 5 IHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1 ZINC000009662138 569557100 /nfs/dbraw/zinc/55/71/00/569557100.db2.gz PVOJOFBXZQYJFR-UHFFFAOYSA-N 0 0 449.876 3.685 50 5 IHBARN O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009891938 569572972 /nfs/dbraw/zinc/57/29/72/569572972.db2.gz QUUKBZRWGDQBRS-UHFFFAOYSA-N 0 0 429.429 3.568 50 5 IHBARN O=C(Nc1ncc([N+](=O)[O-])s1)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O ZINC000010187833 569578744 /nfs/dbraw/zinc/57/87/44/569578744.db2.gz ZGHSUQDYHRLUTA-UHFFFAOYSA-N 0 0 425.253 3.820 50 5 IHBARN COc1cc(CCNC(=O)CCc2ncc(-c3ccccc3)o2)c([N+](=O)[O-])cc1OC ZINC000010340792 569581387 /nfs/dbraw/zinc/58/13/87/569581387.db2.gz VAERWRIMULRGFE-UHFFFAOYSA-N 0 0 425.441 3.559 50 5 IHBARN