smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(Br)c(C(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)nn1C 2761358 LZYQXTAWTZAVDZ-UHFFFAOYSA-N 448.302 4.198 5 50 IIBA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc12 3878240 AMWYUPBERDGORM-UHFFFAOYSA-N 438.845 4.280 5 50 IIBA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2)cc1 1135851 GQCSYYHRXZWCSB-UHFFFAOYSA-N 425.462 4.234 5 50 IIBA CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 8817274 OKWBWYSEARIUCU-UHFFFAOYSA-N 434.496 4.325 5 50 IIBA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C 862155 LQBJINAMBQTPNJ-UHFFFAOYSA-N 425.514 4.246 5 50 IIBA CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 2073909 NBDIRUODVIQPFP-SFHVURJKSA-N 425.470 4.461 5 50 IIBA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 878058 FEIDNXGEAHZVHC-UHFFFAOYSA-N 446.492 4.072 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1121596 QRVWQFVAPHQGEB-UHFFFAOYSA-N 445.541 4.086 5 50 IIBA Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C 679868 IWOJTBFVQWMRDD-UHFFFAOYSA-N 429.274 4.471 5 50 IIBA O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccc([N+](=O)[O-])c1 2751255 BDUBFCVVFDMZDC-UHFFFAOYSA-N 425.224 4.046 5 50 IIBA Cc1[nH]nc2c1[C@H](c1ccccc1)c1c(ncn3nc(-c4ccc([N+](=O)[O-])cc4)nc13)O2 17094370 LVCLOOPMZIWDNJ-KRWDZBQOSA-N 425.408 4.017 5 50 IIBA Cn1ncc2c(-c3cc4cc5c(cc4nc3O)OCCO5)c3oc4cc(O)ccc4c3nc21 253623654 DDKUIYGYMJRJCK-UHFFFAOYSA-N 440.415 4.265 5 50 IIBA biogenic CCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O 1136392 NEDMCKZAXCUAPW-UHFFFAOYSA-N 430.416 4.315 5 50 IIBA O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1 4558632 UDOCOHNGHFFCJM-CQSZACIVSA-N 447.731 4.008 5 50 IIBA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 1160573 UKIBGHQMOLQGQA-QHCPKHFHSA-N 436.851 4.256 5 50 IIBA Cc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1176496 XNIVOLGNGHQZNO-FQEVSTJZSA-N 443.459 4.058 5 50 IIBA Cc1cc(N2CCN(C(=O)c3c(F)c(F)cc(C)c3Cl)CC2)c(F)cc1[N+](=O)[O-] 15659439 JPFMYPXYLPEEDK-UHFFFAOYSA-N 427.810 4.245 5 50 IIBA Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 16345826 OQXVRQBVWIXPTG-UHFFFAOYSA-N 447.517 4.027 5 50 IIBA O=C1[C@H]2[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 245255288 HBXSYPXOUMPLMU-PWRODBHTSA-N 449.850 4.299 5 50 IIBA O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 16213097 YXGBBBJGBZWELN-UHFFFAOYSA-N 425.224 4.046 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 16134022 FXRKALUPBVTLJQ-QMCPKEQTSA-N 435.480 4.394 5 50 IIBA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc([N+](=O)[O-])cc1 1121360 VETIMHIGJSBRRG-UHFFFAOYSA-N 436.493 4.112 5 50 IIBA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1Cl 12372263 PETPJIULZSABHA-INIZCTEOSA-N 429.816 4.157 5 50 IIBA Cc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 14186154 GIZRARJOGRWMHB-UHFFFAOYSA-N 435.354 4.422 5 50 IIBA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 6142478 OCOMGUVWMJYQJY-NJDAHSKKSA-N 449.850 4.299 5 50 IIBA O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8682922 NSCSIGAKFQMCAJ-UHFFFAOYSA-N 444.919 4.327 5 50 IIBA CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 245296631 MXCAHEBFGHVXDZ-ZWFZGZTESA-N 439.516 4.479 5 50 IIBA CC(=O)Nc1ccc(NC(=O)COc2ccc(SC(F)(F)F)cc2[N+](=O)[O-])cc1 1147266 JLUZSFFDUWSLFO-UHFFFAOYSA-N 429.376 4.183 5 50 IIBA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCc1cccnc1)c1cccc([N+](=O)[O-])c1 1140934 QKIHBWJATQIULL-UHFFFAOYSA-N 445.262 4.479 5 50 IIBA Cc1ccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1 12311667 LBGCXZFAWMNACS-UHFFFAOYSA-N 447.476 4.151 5 50 IIBA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc([N+](=O)[O-])o1 1114835 JMLJUFQPCVAKGE-UHFFFAOYSA-N 429.186 4.406 5 50 IIBA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 939599 STAHKGNKLAIAAJ-CQSZACIVSA-N 447.731 4.008 5 50 IIBA O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2522584 RZRRJPNDKJOLHI-QFIPXVFZSA-N 432.432 4.129 5 50 IIBA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5c([N+](=O)[O-])c(C)nn5C)nc4c23)C1 2798365 UUGOQEWZIMNWKM-LBPRGKRZSA-N 439.545 4.497 5 50 IIBA COc1cc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c(OC)c1OC 947362 IGTYTTPGHHEYOH-UHFFFAOYSA-N 445.653 4.289 5 50 IIBA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cccc1[N+](=O)[O-] 1902336 PENNNXWDPHQNPF-UHFFFAOYSA-N 433.449 4.233 5 50 IIBA COc1cc2ccccc2cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 15821486 GMOGKFIMKMQLOY-UHFFFAOYSA-N 425.872 4.372 5 50 IIBA Cc1ccc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 9058429 QYUFWUUCERELOQ-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 862959 KWQBPWMQNGAZEN-UHFFFAOYSA-N 446.492 4.277 5 50 IIBA CCOC(=O)c1ccccc1OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 959452 ZDFPIZJXUFTSHV-UHFFFAOYSA-N 429.372 4.488 5 50 IIBA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 227069560 RTJLZRYWKMSIAW-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl 2877893 KZQPKBVJTJRZEL-UHFFFAOYSA-N 437.905 4.112 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccccc1[N+](=O)[O-] 22023050 IBBPFABPUAVVBO-IESPBMFHSA-N 435.480 4.394 5 50 IIBA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 2794949 ARJCHLRFGDDODC-UHFFFAOYSA-N 434.470 4.347 5 50 IIBA O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccc(F)cc1 9260533 AJQHVQMRABQQDH-YBFXNURJSA-N 434.383 4.014 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1 8687555 HHQDFZXORYDLEX-QNGOZBTKSA-N 426.469 4.496 5 50 IIBA O=C(N[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2244132 UDIZJKKIJYRJIN-JOCHJYFZSA-N 432.432 4.129 5 50 IIBA biogenic,in-vitro COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 2844422 AJZVKLUTUKKFHD-UHFFFAOYSA-N 446.818 4.105 5 50 IIBA O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9720303 JJQPRIBRJSYIDL-UHFFFAOYSA-N 436.537 4.273 5 50 IIBA CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@]2(O)CCC[C@H](C(F)(F)F)C2)CC1 170602561 XCQADDVVBHYXBM-YWZLYKJASA-N 443.466 4.045 5 50 IIBA O=C(N[C@H](NCc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 19626152 ONAZIRLNSOAXIR-HNNXBMFYSA-N 437.110 4.464 5 50 IIBA COc1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 827091 OVVRBCAGGOVZPJ-UHFFFAOYSA-N 447.329 4.177 5 50 IIBA CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)N(C(C)C)C(=O)N=C2O)[C@H]1CCC 245325943 ICQQHMIHKDXIRX-XMSQKQJNSA-N 430.505 4.240 5 50 IIBA Cc1ccccc1CN1CCC(NC(=O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])CC1 253405714 POARKXRSIPVIKM-UHFFFAOYSA-N 430.508 4.360 5 50 IIBA O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 1149419 XIXICAJCZQPBEB-UHFFFAOYSA-N 425.432 4.055 5 50 IIBA COC(=O)c1c(NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 16360992 HQOJKEFFCYCJSB-JTQLQIEISA-N 435.527 4.385 5 50 IIBA CCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OCC)c1C 1776191 GPHYMBDVSFTKTF-UHFFFAOYSA-N 440.861 4.224 5 50 IIBA COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 2858940 NVXZUKLFCQXBAS-UHFFFAOYSA-N 429.436 4.163 5 50 IIBA aggregator O=C(c1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 436341728 OLYSSGPCNQTRCB-UHFFFAOYSA-N 449.514 4.486 5 50 IIBA C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1074342 VDEFVSPDRMOQOC-GFCCVEGCSA-N 431.905 4.160 5 50 IIBA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 1108657 QHDYNLIGGALANB-UHFFFAOYSA-N 443.415 4.488 5 50 IIBA C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc2ccccc2c1 9720339 HKUCJPWBYADLBQ-HNNXBMFYSA-N 445.928 4.301 5 50 IIBA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc4c23)C1 2799393 SALRYVCSPQNSFC-CYBMUJFWSA-N 439.545 4.228 5 50 IIBA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 6491942 NDHQVRYITFMYOS-OVCLIPMQSA-N 436.829 4.108 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccccc1[N+](=O)[O-] 22023052 IBBPFABPUAVVBO-NIKJXXLKSA-N 435.480 4.394 5 50 IIBA COc1ccc(C(=O)N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1[N+](=O)[O-] 170606021 PXDOJINQWOYIDE-NSHDSACASA-N 445.273 4.247 5 50 IIBA CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1 9271751 TUPUIJNXEMBRDD-UHFFFAOYSA-N 436.556 4.455 5 50 IIBA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1[N+](=O)[O-] 1217196 QVZKNJDHSPWTFY-UHFFFAOYSA-N 425.397 4.100 5 50 IIBA COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1 9601746 QCFIUPZKHNVWQX-UHFFFAOYSA-N 446.507 4.178 5 50 IIBA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 1875363773 KOLGBNCNBJCWOW-UHFFFAOYSA-N 442.453 4.048 5 50 IIBA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-] 2937438 SVCBSPWTFVYCOI-UHFFFAOYSA-N 440.506 4.344 5 50 IIBA CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 2859256 JCMSWDROTSDXEU-HNNXBMFYSA-N 425.514 4.298 5 50 IIBA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 9891895 KXMVQWPTAKZRIT-UHFFFAOYSA-N 438.572 4.424 5 50 IIBA O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 8836953 SMWQKIKSVJEHTO-UHFFFAOYSA-N 440.887 4.416 5 50 IIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1 8855093 IQKVAIZZSPFPHJ-UHFFFAOYSA-N 432.814 4.037 5 50 IIBA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1 1449267 MLOXWFJWKSNEFB-UHFFFAOYSA-N 440.452 4.216 5 50 IIBA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1cc(C(=O)O)ccc1Cl 2828515 WLLGNMFYAANDFS-QHHAFSJGSA-N 440.264 4.126 5 50 IIBA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc([N+](=O)[O-])cc1 1159532 IUQQYDGIWGIHIS-UHFFFAOYSA-N 425.466 4.310 5 50 IIBA Cc1ccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 2280146 FVCHKKHTNTUSBP-OAHLLOKOSA-N 447.662 4.350 5 50 IIBA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C 2882125 LZFYNJCRHCGZIV-UHFFFAOYSA-N 444.923 4.342 5 50 IIBA O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(Br)c1 9601675 KDPZMNBPNPRINN-UHFFFAOYSA-N 432.196 4.218 5 50 IIBA O=[N+]([O-])c1cccc2ccc(-c3nc(C[C@@H](O)c4ccc(Br)cc4)no3)nc12 1875337520 WXGHURGIAGTWCN-MRXNPFEDSA-N 441.241 4.232 5 50 IIBA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5c([N+](=O)[O-])c(C)nn5C)nc4c23)C1 2798366 UUGOQEWZIMNWKM-GFCCVEGCSA-N 439.545 4.497 5 50 IIBA O=C(N/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCC1)c1ccccc1 25581171 CJZYQKMKMYSWSZ-LTGZKZEYSA-N 431.448 4.248 5 50 IIBA O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 9009640 CDFJSGANZHDSCR-UHFFFAOYSA-N 428.920 4.201 5 50 IIBA Cc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)cc1[N+](=O)[O-] 9404594 OOZMKUBJWFGMQF-INIZCTEOSA-N 443.344 4.102 5 50 IIBA O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 19807907 WPGVTLHKHDVJES-UHFFFAOYSA-N 440.503 4.221 5 50 IIBA COc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 12855801 WCRYLJRYXXIPLY-UHFFFAOYSA-N 437.477 4.309 5 50 IIBA CC(=O)c1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)cc1 2762887 HBHDALUUANOHGY-UHFFFAOYSA-N 443.257 4.057 5 50 IIBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 137753640 KFNBYDOZONUQFI-QHAWAJNXSA-N 449.850 4.299 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1 136049525 QZSZKPFFTURYGA-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA Cc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NCCc2ccccc2)cc1 8672201 RPTWPEGBSZFKGV-QJOMJCCJSA-N 429.476 4.033 5 50 IIBA aggregator O=C1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C2(CCCCC2)O1 1078065 FJYGRZXEOOQXRY-IBGZPJMESA-N 437.452 4.052 5 50 IIBA O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1 4558634 KVPHUZMWQRXQBC-CQSZACIVSA-N 447.731 4.008 5 50 IIBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2C(=O)O)cc1 20035214 MIDBVJXSBWYOAV-STZFKDTASA-N 445.431 4.011 5 50 IIBA Cc1cc(=O)oc2cc(OCCSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)ccc12 1862165 PEOQXTJLJCYMAA-UHFFFAOYSA-N 425.422 4.231 5 50 IIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cc1 824489 WVTIPZWDYOBGIP-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 9235575 QBEYIXPKOXWXEN-UHFFFAOYSA-N 446.488 4.333 5 50 IIBA CCCc1oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2c1C(=O)OCC 4008758 CSXFGWFCKSUFIB-UHFFFAOYSA-N 432.454 4.271 5 50 IIBA Cc1c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc2c1oc(=O)c1ccccc12 793111 GWGGAOJTUSYAMC-UHFFFAOYSA-N 444.487 4.109 5 50 IIBA Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1 8816633 ARIYZHPTSIVDAS-UHFFFAOYSA-N 430.508 4.478 5 50 IIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)ccc2[N+](=O)[O-])n1 9934617 FISSNBXNEXKVDX-UHFFFAOYSA-N 445.479 4.106 5 50 IIBA O=[N+]([O-])c1ccc(OC/C=C\CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 104280232 FMBRDFHZJCJOBT-IWQZZHSRSA-N 448.344 4.114 5 50 IIBA Cc1cccc(C)c1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2762528 FHUNCJVGVKURKT-UHFFFAOYSA-N 429.274 4.471 5 50 IIBA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3039762 ZDTMZMWVLLSGKP-CQSZACIVSA-N 447.731 4.008 5 50 IIBA COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 15857437 VGIFRLYMGQWMRE-UHFFFAOYSA-N 446.868 4.293 5 50 IIBA COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 170270208 UDPUKYRTIMDLRL-UHFFFAOYSA-N 442.493 4.003 5 50 IIBA CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NC2CCCC2)c1C 2758767 ZGNMPOFLHXFGSY-UHFFFAOYSA-N 445.497 4.066 5 50 IIBA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 20608278 YYQIZMHXEDUTQT-UHFFFAOYSA-N 428.514 4.330 5 50 IIBA C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCN2C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1 467754664 PGXKLIAJEGTUGL-TXEWCOSVSA-N 440.490 4.361 5 50 IIBA C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc2ccccc2c1 9720338 HKUCJPWBYADLBQ-OAHLLOKOSA-N 445.928 4.301 5 50 IIBA COc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 15636232 LHPMKRXOICBOIL-UHFFFAOYSA-N 425.372 4.498 5 50 IIBA O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 13153045 GUPLZWIVRCRWRD-UHFFFAOYSA-N 444.919 4.327 5 50 IIBA Cc1cccc(C2=N/C(=C\c3cccc(OC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)O2)c1 16212570 ZOAZVTLIWASIQG-BKUYFWCQSA-N 428.400 4.467 5 50 IIBA Cn1ncc([N+](=O)[O-])c1N1CCC2(CCN(C(=O)CC3CCC(C(C)(C)C)CC3)CC2)C1 1875336791 MQICPLPHTQASTB-UHFFFAOYSA-N 445.608 4.390 5 50 IIBA Cc1cccc(C)c1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 839688 XZROPQUIPUQDQO-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8832047 RJLYAJJMYJBHRO-UHFFFAOYSA-N 444.900 4.461 5 50 IIBA COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccccc1F 1410985 FIMFIEHRQOPERI-VOTSOKGWSA-N 429.185 4.265 5 50 IIBA O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 2682649 NMUSALFPZBVOOR-CQSZACIVSA-N 433.635 4.041 5 50 IIBA Cc1cccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 2688206 CKOLAAGLNSURKZ-HNNXBMFYSA-N 447.662 4.350 5 50 IIBA O=C(Nc1c(Br)cc(Br)cc1C(=O)O)c1cccc([N+](=O)[O-])c1 16667091 IPBXWEGBGVKJQR-UHFFFAOYSA-N 444.035 4.070 5 50 IIBA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230013242 PKIPREABKFBABA-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2cccc3c(=O)c4ccccc4[nH]c23)CC1 445172114 JNNUDNFFZCXUER-QHCPKHFHSA-N 437.499 4.269 5 50 IIBA O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCN(c2ccc(Cl)cc2)CC1 998407 WRVNFBQYLYVCTN-UHFFFAOYSA-N 441.871 4.383 5 50 IIBA COC(=O)c1c(C(=O)OC)c2ccc3cc(C)ccc3n2c1C(=O)c1cccc([N+](=O)[O-])c1 1094087 HZVUNSWZBSEYKO-UHFFFAOYSA-N 446.415 4.113 5 50 IIBA CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O 1118952 ROFKJLOOHHYBIJ-UHFFFAOYSA-N 441.436 4.093 5 50 IIBA biogenic CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 1148946 ZDWSENAIXMXVQU-UHFFFAOYSA-N 433.420 4.276 5 50 IIBA Cc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccccc1 1172454 UKBDIHJVRWACAK-UHFFFAOYSA-N 434.477 4.282 5 50 IIBA CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 9934668 MTOPWJLYJUZORH-UHFFFAOYSA-N 437.418 4.363 5 50 IIBA COc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-] 1155357 KAOUKYWPVWULGW-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(OC)cc3)cc12 19800458 YFXJGGODSDZYIY-UHFFFAOYSA-N 445.431 4.326 5 50 IIBA O=C(c1ccn(-c2ccc([N+](=O)[O-])cc2F)n1)N(Cc1ccc(O)cc1)Cc1ccco1 1450841836 NMVRLPLIFUDUCR-UHFFFAOYSA-N 436.399 4.061 5 50 IIBA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 989841 SAFLVQFSPBYDCK-QHCPKHFHSA-N 436.851 4.256 5 50 IIBA O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1 9554193 JSVAAEQKBVFWBY-UHFFFAOYSA-N 439.415 4.157 5 50 IIBA O=C(CNC(=O)c1ccco1)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 1079111 ODMVDVSETDJCEQ-UHFFFAOYSA-N 446.868 4.466 5 50 IIBA CC(C)c1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 9355134 HSFFHOZGHJCQFH-UHFFFAOYSA-N 446.960 4.209 5 50 IIBA O=C(O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccc1O 100551371 CIXWYUGIXWIQPP-WLRTZDKTSA-N 449.331 4.384 5 50 IIBA Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1[N+](=O)[O-] 1124166 WENOAYMMRCIWPX-UHFFFAOYSA-N 449.492 4.288 5 50 IIBA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc([N+](=O)[O-])cc1 2064361 LSWKPZRDXFAKHY-UHFFFAOYSA-N 434.433 4.235 5 50 IIBA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 4144158 VJRUFQJLUFPNAE-QNHAZURESA-N 426.561 4.280 5 50 IIBA O=C(COc1cccnc1[N+](=O)[O-])N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253398581 UHOSVQULSRNEDZ-KXDHEBSXSA-N 448.435 4.378 5 50 IIBA O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1053708 GPOMWFLZXLCFDU-UHFFFAOYSA-N 436.295 4.070 5 50 IIBA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1110270 LEWMULFWUWEEBF-UHFFFAOYSA-N 425.466 4.062 5 50 IIBA CNC(=O)c1cc(Oc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2C)ccn1 2325742215 SQZZLGASDLERRL-UHFFFAOYSA-N 445.435 4.184 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 754828 SIMFOEKKXPYHOW-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 1195964 DDNVPXLKGMPTKC-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1 706028 XLYODYIFECUFGB-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 16426239 PQNITUKRNPKDGH-UHFFFAOYSA-N 443.463 4.471 5 50 IIBA C[C@H]1CCc2c(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3C)csc2C1 19638661 UTERQZRPPDXFAN-LBPRGKRZSA-N 443.554 4.307 5 50 IIBA COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1[N+](=O)[O-] 1066804 MXUJPPSIPCBKIX-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 230215603 OLHCGTZQPAEAEX-ZTFGCOKTSA-N 442.434 4.187 5 50 IIBA O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H](O)c1c(Cl)cccc1Cl 170637443 SOOVHIBFUJAVSH-HXUWFJFHSA-N 441.314 4.311 5 50 IIBA COc1cc(C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc(OC)c1OC 1214734 CTCOAJOTESPMSW-UHFFFAOYSA-N 443.481 4.274 5 50 IIBA O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1ccc(Cl)cc1 2998339 LPZPJNOLNMTIHN-UHFFFAOYSA-N 440.868 4.325 5 50 IIBA O=C(CCCOc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br 6144214 LNTBWQZCAHFOJZ-UHFFFAOYSA-N 438.303 4.030 5 50 IIBA O=c1c2ccccc2c(=O)c2c1c(N1CCOCC1)cc1oc3cc(Cl)ccc3[nH]c12 8838280 CDDNYRXGXUXKKX-UHFFFAOYSA-N 432.863 4.431 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 16134018 LEEWAGAMSISGKO-AINYZZLYSA-N 435.480 4.394 5 50 IIBA CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 16667484 RRXKGMVDYKZPHA-UHFFFAOYSA-N 437.474 4.143 5 50 IIBA CC1(C)[C@@H](OC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)[C@@H]2CCO[C@H]21 170635008 OLHCGTZQPAEAEX-OLMNPRSZSA-N 442.434 4.187 5 50 IIBA Cc1cccc(CN2CCN(C(=O)c3cc(F)cc4c(=O)c5cc(F)ccc5[nH]c34)CC2)c1 435825191 HIOIZOUSOJQSEX-UHFFFAOYSA-N 447.485 4.226 5 50 IIBA O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl 1156975 DQWLJODPFKMWKV-UHFFFAOYSA-N 441.292 4.129 5 50 IIBA COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 22065943 XTFPDGZNWTZCMF-OXHGWOFKSA-N 448.475 4.259 5 50 IIBA investigational O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 245255287 HBXSYPXOUMPLMU-NJDAHSKKSA-N 449.850 4.299 5 50 IIBA CC1(C)Cc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n4ncnc4c23)CO1 2867321 VGGLYNPAHCVCFM-UHFFFAOYSA-N 427.511 4.391 5 50 IIBA C[C@@H]1CCc2c(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3C)csc2C1 19638655 UTERQZRPPDXFAN-GFCCVEGCSA-N 443.554 4.307 5 50 IIBA CCc1cc(I)ccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 1114609 UGLMSBCBYKUIHV-UHFFFAOYSA-N 426.210 4.023 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 3995328 VUVDZWMENFSMAM-CJJXOWLNSA-N 435.480 4.394 5 50 IIBA C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1 244842338 UOSGPBIVRHWILZ-AWRGLXIESA-N 429.432 4.036 5 50 IIBA O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc24)CC3)cc1 855053 SRHINPIQIJIASR-OAQYLSRUSA-N 426.519 4.283 5 50 IIBA O=C(OCc1cccc(Cl)c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] 2844485 LOPJINWSUBREHU-UHFFFAOYSA-N 431.853 4.438 5 50 IIBA O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 3879207 UHIXKYFUSYYACL-UHFFFAOYSA-N 438.311 4.409 5 50 IIBA O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(F)cc1 9260503 GMHOXHLIDVFPSG-LPYMAVHISA-N 447.422 4.406 5 50 IIBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 16677244 HTUFVQFPHGTXTQ-UHFFFAOYSA-N 426.860 4.174 5 50 IIBA O=[N+]([O-])c1cccc2ccc(-c3nc(C[C@H](O)c4ccc(Br)cc4)no3)nc12 1875337519 WXGHURGIAGTWCN-INIZCTEOSA-N 441.241 4.232 5 50 IIBA CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)C)c1C 1217636 HBGOXCHKYPRFLF-UHFFFAOYSA-N 447.513 4.264 5 50 IIBA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1 2842244 YDRQSIZXRGPNLC-UHFFFAOYSA-N 434.886 4.327 5 50 IIBA COc1ccc([N+](=O)[O-])cc1N[C@@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 3137396 QGBRADVIEGYRPQ-INIZCTEOSA-N 432.691 4.071 5 50 IIBA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1 2796947 HGHOUSCIYXOXGX-UHFFFAOYSA-N 445.407 4.303 5 50 IIBA O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccccc1F 9262372 IXDURHYYXUVCTQ-YBFXNURJSA-N 434.383 4.014 5 50 IIBA O=C(NC1CCCCC1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845316 JVHYWJFDCOZBLE-UHFFFAOYSA-N 433.390 4.386 5 50 IIBA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)cc1 16293701 BAIOYBVAGQKPNO-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 8816334 JJJCGCJACVRJEH-UHFFFAOYSA-N 446.507 4.178 5 50 IIBA COc1ccc(C(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 1030831 KOOXFCLZZGJCQN-NRFANRHFSA-N 447.476 4.295 5 50 IIBA COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 1109870 YOUCPCXVGFMMNL-UHFFFAOYSA-N 442.431 4.486 5 50 IIBA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 989842 SAFLVQFSPBYDCK-HSZRJFAPSA-N 436.851 4.256 5 50 IIBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C=C12 409413386 BZUHGFUCNPLPKX-CFUVXLCISA-N 439.556 4.031 5 50 IIBA CCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 1158285 MRRLBGJNPYPRGZ-UHFFFAOYSA-N 428.622 4.441 5 50 IIBA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 227229398 WEPISVQXWMCQEK-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 498264513 BYNBOQLLDREHTA-UHFFFAOYSA-N 430.420 4.044 5 50 IIBA Cc1nn(Cc2ccc(C(=O)Nc3ccc(F)cc3OC(F)F)cc2)c(C)c1[N+](=O)[O-] 2805390 MCTFTINUUIKEFE-UHFFFAOYSA-N 434.374 4.449 5 50 IIBA CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O 1208549 QNNGHLQYYZOREA-UHFFFAOYSA-N 432.388 4.421 5 50 IIBA COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9008792 SVGPTIDKLHAFHX-UHFFFAOYSA-N 446.507 4.178 5 50 IIBA CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O 1210525 JBXKYGUUPOLYRI-UHFFFAOYSA-N 432.388 4.421 5 50 IIBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 13304895 FMXOZQLGBQGUQW-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA O=C1OC(c2ccccc2F)=N/C1=C\c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1 16213743 IPIOOBFQRZAFBA-NDENLUEZSA-N 432.363 4.298 5 50 IIBA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl 1173068 ZMYYNMAXHNARDD-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C 2818883 QACSILQFISIZAX-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc([N+](=O)[O-])cc5C)nc4c23)C1 2799749 MEASZEVNPOJFIP-CYBMUJFWSA-N 439.545 4.342 5 50 IIBA C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845330 LOUFWTZEDXTEBQ-GFCCVEGCSA-N 433.390 4.338 5 50 IIBA O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1 1141342 XIJIUOOVUSUXHQ-UHFFFAOYSA-N 441.241 4.257 5 50 IIBA Cc1ccc(NS(=O)(=O)c2ccc(N3CC[C@H](OC(C)(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 253426909 BXMOTKNEBYTBSB-KRWDZBQOSA-N 447.557 4.406 5 50 IIBA COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1117805 QLWIKRHANCSKKU-UHFFFAOYSA-N 442.855 4.274 5 50 IIBA CCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 1141143 VVFAEKYCPQTLFR-UHFFFAOYSA-N 433.420 4.276 5 50 IIBA CCCSc1nnc2c(n1)O[C@@H](c1ccccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2 2825430 APQGFTUMQHXSDX-FQEVSTJZSA-N 437.481 4.393 5 50 IIBA COc1ccc(Br)cc1C(=O)NCCCNc1ccc([N+](=O)[O-])cc1Cl 8861285 YSHRTSBGUSLVRO-UHFFFAOYSA-N 442.697 4.251 5 50 IIBA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 9334758 RURAPSFCROEZRJ-UHFFFAOYSA-N 432.461 4.025 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccc(Br)cc3)[C@H](C)C2)c(F)cc1[N+](=O)[O-] 16248027 VZQVNPAVHOJEEL-CYBMUJFWSA-N 436.281 4.156 5 50 IIBA O=C(N/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCCC1)c1ccccc1 13370605 KJXOYYIOEBRSGV-SILNSSARSA-N 431.448 4.248 5 50 IIBA CC[C@@H](NC(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1 492979496 ZTWHCXYKGMDZDI-WOJBJXKFSA-N 441.488 4.168 5 50 IIBA CC[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 2790194 FZCNUOMUCXRGLW-LBPRGKRZSA-N 449.496 4.267 5 50 IIBA CCc1ccccc1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 679938 ZJNFERAFVOAKMT-UHFFFAOYSA-N 429.274 4.417 5 50 IIBA Cc1nn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)o2)c(C)c1[N+](=O)[O-] 2788465 MUHJOJBBSVXUQH-UHFFFAOYSA-N 449.496 4.248 5 50 IIBA CC(=O)Nc1ccc2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1 12379736 FCQSMBLUQCMIGV-UHFFFAOYSA-N 425.470 4.015 5 50 IIBA O=c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12 16663087 POLMGBGDKBOARW-UHFFFAOYSA-N 434.279 4.330 5 50 IIBA O=C(c1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 444247019 RVDNIVRVFHJATR-JOCHJYFZSA-N 435.487 4.444 5 50 IIBA O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1 855107 VPTZDHITNBKQQH-NRFANRHFSA-N 426.519 4.283 5 50 IIBA CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1[N+](=O)[O-] 2859522 UHWRQNRBVOLIMP-UHFFFAOYSA-N 425.397 4.100 5 50 IIBA O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O 1064485 LZHOFAUQOSKNQD-UHFFFAOYSA-N 435.823 4.102 5 50 IIBA O=C1[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 229952541 UEIHFDSZPPKBMU-PWRODBHTSA-N 449.850 4.299 5 50 IIBA CCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc(OCC)c1OCC 9730808 BVHROCAWVJUTOJ-UHFFFAOYSA-N 447.513 4.226 5 50 IIBA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5ccc([N+](=O)[O-])n5)nc4c23)C1 2798599 NOZKCQWYQKWHMY-CYBMUJFWSA-N 439.545 4.228 5 50 IIBA CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 245296628 MXCAHEBFGHVXDZ-OQMKNBQHSA-N 439.516 4.479 5 50 IIBA Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1Cl 1205068 CCRPPLNWVSTCHP-UHFFFAOYSA-N 437.843 4.308 5 50 IIBA NC(=O)N1CCCc2ccc(NC(=O)c3cc(F)cc4c(=O)c5cc(F)ccc5[nH]c34)cc21 427975921 VHOHAVCRUPVRNY-UHFFFAOYSA-N 448.429 4.043 5 50 IIBA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl)c1ccco1 2983698 ONFRYMSSUOSKGP-UHFFFAOYSA-N 444.856 4.220 5 50 IIBA CC1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)CC3)c([N+](=O)[O-])cc2F)CC1 15724029 HNJXHUAMPPNFCW-UHFFFAOYSA-N 444.482 4.072 5 50 IIBA O=[N+]([O-])c1cccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)c1 19877878 XBIJVVXSVHKVAW-FQEVSTJZSA-N 431.310 4.008 5 50 IIBA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] 9273418 UTKNVCDEPVGHLD-UHFFFAOYSA-N 447.476 4.279 5 50 IIBA COc1ccc(CCCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)c(C)c1 16425627 DEFPQJPPXWMTBD-UHFFFAOYSA-N 440.525 4.191 5 50 IIBA 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@@]45C)[C@@H]3C[N@+]2(C)C1 1857526839 QAQMWKSLGAVJOT-RLDNVPBESA-N 444.680 4.031 5 50 IIBA Cc1cc(C)cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 835171 ROZKTINNRSQVTO-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA Cc1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 2853830 QNABWAJXMREKSL-UHFFFAOYSA-N 439.493 4.122 5 50 IIBA O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 3039667 LOSLVKGYZICTMX-CQSZACIVSA-N 433.635 4.041 5 50 IIBA O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 13305039 SHVZXTNBDHDEIT-AWEZNQCLSA-N 433.635 4.041 5 50 IIBA COCCCNc1oc(/C=C/c2cccc([N+](=O)[O-])c2)nc1S(=O)(=O)c1ccccc1 1857800114 ZSLPTSGJAARJOF-VAWYXSNFSA-N 443.481 4.034 5 50 IIBA CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c([N+](=O)[O-])c1)Nc1ccccc1-2 2083864 CYUJBLVGLZGINY-GOSISDBHSA-N 425.470 4.461 5 50 IIBA Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c1[N+](=O)[O-] 2798110 YSZVAZMZUNLUQR-LLVKDONJSA-N 425.518 4.107 5 50 IIBA C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 13582447 UOSGPBIVRHWILZ-ZFGGDYGUSA-N 429.432 4.036 5 50 IIBA COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl 1424296 GMWVSWWJFFQDKK-YOEHRIQHSA-N 435.914 4.005 5 50 IIBA O=c1cc2oc3cc(O)c(-c4ccc(O)cc4O)cc3nc-2cc1-c1ccc(O)cc1O 4282770 VBELMRDAQMYTOU-UHFFFAOYSA-N 429.384 4.155 5 50 IIBA Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c(Cl)c1 12855657 OXOLVPQAVIMUHV-UHFFFAOYSA-N 428.695 4.446 5 50 IIBA O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 871869 UXPOZEZSXKFBOO-UHFFFAOYSA-N 437.308 4.474 5 50 IIBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1 9246880 VUFIFGRGNZABLQ-UHFFFAOYSA-N 438.484 4.243 5 50 IIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1 8741403 CGXQOTXBPZKVCT-UHFFFAOYSA-N 447.373 4.397 5 50 IIBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 409413389 BZUHGFUCNPLPKX-ILXJSQPFSA-N 439.556 4.031 5 50 IIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1 4091911 RRVBWAQSYSNIMV-UHFFFAOYSA-N 439.903 4.013 5 50 IIBA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] 2734728 AZUMLCZGXQGJID-UHFFFAOYSA-N 437.905 4.065 5 50 IIBA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8666890 SYYGCUIJYTVYGN-UHFFFAOYSA-N 444.919 4.327 5 50 IIBA COc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] 2854995 DDLVBJGMMYBQDI-UHFFFAOYSA-N 426.210 4.077 5 50 IIBA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 6974508 CLJJOXROXISMLM-JAIQZWGSSA-N 432.363 4.298 5 50 IIBA COc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 8741846 QYBMHOHOBFFIIK-OAHLLOKOSA-N 441.387 4.064 5 50 IIBA Cc1cc(C(=O)N[C@@H](CO)c2ccc(Br)cc2C(F)(F)F)ccc1[N+](=O)[O-] 225444531 MKHYRZURVQQNDG-AWEZNQCLSA-N 447.207 4.148 5 50 IIBA O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(Br)c1 9891884 LJDDLQIQUVOMRI-UHFFFAOYSA-N 432.196 4.218 5 50 IIBA CCCCCC(=O)N[C@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl 2702032 TWAOBNMCNROOSI-CYBMUJFWSA-N 428.656 4.275 5 50 IIBA O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1nccs1 2842844 YNMDOHSPWHKPTH-UHFFFAOYSA-N 438.494 4.030 5 50 IIBA O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1cccc([N+](=O)[O-])c1 1022505 UZZDMHZCRVJGOK-UHFFFAOYSA-N 435.259 4.138 5 50 IIBA O=C(CNC(=O)c1ccco1)OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 1128408 UJYZBDHRVBHEEF-UHFFFAOYSA-N 430.800 4.107 5 50 IIBA CC(C)(C)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 1799324 TZVJRAPQHYEMJE-UHFFFAOYSA-N 445.522 4.434 5 50 IIBA O=[N+]([O-])c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 13959148 UDRBBPHYEQVZFZ-UHFFFAOYSA-N 443.357 4.344 5 50 IIBA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1 22238502 SOFOUAJWHPTNOM-UHFFFAOYSA-N 445.497 4.077 5 50 IIBA CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Cl)ccc1OC 19646606 VZSMJPVDEAAZFE-UHFFFAOYSA-N 447.904 4.266 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137330978 USSFWXSVRRDCIU-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1 8384632 YCEJGRMFIFNIPY-UHFFFAOYSA-N 431.279 4.412 5 50 IIBA Cc1ccc(OCCSCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 16293757 OZFWGZCBSUAITQ-UHFFFAOYSA-N 430.511 4.319 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1[N+](=O)[O-] 2881193 UPCQQGGJLULTRU-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA Cc1[nH]nc2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccc([N+](=O)[O-])cc4)nc13)O2 17094371 LVCLOOPMZIWDNJ-QGZVFWFLSA-N 425.408 4.017 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1C 1196094 ZNBJRQXUBMZTFJ-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA O=C(CNC(=O)c1cccs1)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 2868344 ZJCJSLULAIHWSW-UHFFFAOYSA-N 428.491 4.281 5 50 IIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ccc2[N+](=O)[O-])n1 9601723 UTHTYMGCHDCTLL-UHFFFAOYSA-N 439.903 4.013 5 50 IIBA O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16360979 LUXHTPNCJIDPGP-UHFFFAOYSA-N 439.697 4.365 5 50 IIBA O=C(c1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 444247020 RVDNIVRVFHJATR-QFIPXVFZSA-N 435.487 4.444 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3039760 ZDTMZMWVLLSGKP-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3F)[C@H](C)C2)c(F)cc1[N+](=O)[O-] 16266390 DTMYSFQWAVWTED-LLVKDONJSA-N 427.810 4.325 5 50 IIBA O=C(CCSc1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2877355 SWUFZGCAIDKUSE-UHFFFAOYSA-N 449.535 4.005 5 50 IIBA CC(=O)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Br)c2Cl)c1 253425230 RGELPLJZJBVEJH-UHFFFAOYSA-N 433.667 4.014 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-] 1172184 BBMJABPZWRIPHD-UHFFFAOYSA-N 428.514 4.111 5 50 IIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 9972063 OELYLZVRFKASIL-UHFFFAOYSA-N 429.542 4.153 5 50 IIBA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 11582560 OCOMGUVWMJYQJY-QHAWAJNXSA-N 449.850 4.299 5 50 IIBA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 1050756 WYZYZLMUGRMLAG-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA CCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccc(I)cc2c1=O 9042004 QNFPUSPJGZTESG-RMKNXTFCSA-N 447.232 4.100 5 50 IIBA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 25559655 GDTVXDOCXGEJAZ-CYBMUJFWSA-N 441.768 4.274 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-] 6162853 YHHHMVZBTBQMBT-UHFFFAOYSA-N 447.476 4.274 5 50 IIBA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 245312617 WKNBXXKEUJIMDM-DNVJHFABSA-N 443.459 4.263 5 50 IIBA O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 8816313 ZKVCTDBVKZHMRG-UHFFFAOYSA-N 434.471 4.308 5 50 IIBA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 1166156 DDYGMZKPIZUPIJ-UHFFFAOYSA-N 447.451 4.297 5 50 IIBA O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21 708683 REQBQWBNCWCEBE-UHFFFAOYSA-N 431.429 4.020 5 50 IIBA O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCc1ccccc1 2814760 DANSBNYNKOPKJX-UHFFFAOYSA-N 435.505 4.397 5 50 IIBA CCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 4017376 SIAYZRXERMOICH-ZDUSSCGKSA-N 441.768 4.274 5 50 IIBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1OCC(=O)Nc1cccc(C)c1 1124312 GFUQSDGTZHAVAF-UHFFFAOYSA-N 435.436 4.182 5 50 IIBA Cc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 2280147 FVCHKKHTNTUSBP-HNNXBMFYSA-N 447.662 4.350 5 50 IIBA Cn1c(SCc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)nc2ccccc21 1053976 VVXZAQCOPYHTRE-UHFFFAOYSA-N 443.488 4.473 5 50 IIBA O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 4489250 VBWITHAHAFICTM-UDWIEESQSA-N 432.363 4.298 5 50 IIBA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1C 1071223 LFBOZUHIDFIBMI-UHFFFAOYSA-N 438.303 4.110 5 50 IIBA O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9601756 LZHDHBLJTDEBQD-UHFFFAOYSA-N 434.471 4.308 5 50 IIBA Cc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1C 16225608 CWBJATPTLCWXMS-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1 137809027 ZZNCQVJBBNCZSD-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA COc1cc(C(=O)n2nc(C)c(Sc3ccc([N+](=O)[O-])cc3)c2C)cc(OC)c1OC 1471312 JKVHNKHGNDACMC-UHFFFAOYSA-N 443.481 4.274 5 50 IIBA Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 3000282 VPDONHBFGZIBKE-UHFFFAOYSA-N 443.510 4.046 5 50 IIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 13401628 VKLOPLATHMBAFE-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 15686042 YWSKFYXDLJJXKD-UHFFFAOYSA-N 449.847 4.440 5 50 IIBA O=C1[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 229922196 LCMWRHVBRKMAMK-PWRODBHTSA-N 449.850 4.299 5 50 IIBA O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccccc1F 7003118 PVRDSCKMNJOCNN-LPYMAVHISA-N 447.422 4.406 5 50 IIBA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc([N+](=O)[O-])cc5C)nc4c23)C1 2799748 MEASZEVNPOJFIP-ZDUSSCGKSA-N 439.545 4.342 5 50 IIBA Cc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1176495 XNIVOLGNGHQZNO-HXUWFJFHSA-N 443.459 4.058 5 50 IIBA COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)c([N+](=O)[O-])c1 20613879 DAKLRRKCXWNOHJ-UHFFFAOYSA-N 426.376 4.375 5 50 IIBA Cc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)ccc1[N+](=O)[O-] 1065765 PRTOBNAHCVCGRN-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl 1164404 MTRSDIWCRUENAT-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 2860838 XXMPTQSJDNUOFC-UHFFFAOYSA-N 439.493 4.275 5 50 IIBA CN(C)c1cc(F)c(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1[N+](=O)[O-] 242106204 WHVDHGBBKXMNBE-UHFFFAOYSA-N 433.490 4.196 5 50 IIBA O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1n[nH]c(-c2cc3ccccc3o2)n1 485115534 XYEOEHJGRZYNCE-UHFFFAOYSA-N 435.443 4.325 5 50 IIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)Oc1ccccc1 13850105 XGDJXLTZMPYGHK-AWEZNQCLSA-N 427.486 4.077 5 50 IIBA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 674240 RJWRCFOWWKCCEB-UHFFFAOYSA-N 441.465 4.047 5 50 IIBA C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845329 LOUFWTZEDXTEBQ-LBPRGKRZSA-N 433.390 4.338 5 50 IIBA COC(=O)c1c(NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 16360994 HQOJKEFFCYCJSB-SNVBAGLBSA-N 435.527 4.385 5 50 IIBA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccn(-c2cccc([N+](=O)[O-])c2)c1)NC3=O 12445674 PMMXVQPDJLUUPD-HXUWFJFHSA-N 449.492 4.304 5 50 IIBA O=C1N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1 9260521 PFVZMINQFKQMMZ-FYJGNVAPSA-N 447.422 4.406 5 50 IIBA O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137801978 CLIMOTQQSMRZOD-PWRODBHTSA-N 449.850 4.299 5 50 IIBA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)c1 9291179 WOQZEFSMWDOSPG-UHFFFAOYSA-N 444.513 4.249 5 50 IIBA COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1 58568533 GNLVJIICVWDSNI-LFYBBSHMSA-N 443.415 4.171 5 50 IIBA in-vitro COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c([N+](=O)[O-])c1 14137201 QXIKTSBJZDBEMX-UHFFFAOYSA-N 442.419 4.022 5 50 IIBA Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 9704508 GKMRVJKCNYKFSW-HNNXBMFYSA-N 425.388 4.364 5 50 IIBA Cc1ccc(NC(=O)COc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-] 1159644 LBFCAZHRRLQEEU-QGZVFWFLSA-N 433.464 4.412 5 50 IIBA COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C 12381940 JDRIAONEVYTPNV-UHFFFAOYSA-N 426.473 4.050 5 50 IIBA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 245246111 IVBAGKFXHHRVFK-DNVJHFABSA-N 443.459 4.263 5 50 IIBA O=C(c1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCC(N2CCc3ccccc3C2)CC1 436316134 WHECEYXLUKYAHI-UHFFFAOYSA-N 437.543 4.344 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3F)cc12 19800386 QUACNBHGUDUKTB-UHFFFAOYSA-N 433.395 4.456 5 50 IIBA Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 1195915 MNOOIMNENBZGHS-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA Cc1ccccc1C1=N/C(=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 1116874 HHSLWMROXIRTGK-KGENOOAVSA-N 428.400 4.467 5 50 IIBA O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3877982 LLJTUFQKFRJZJA-AWEZNQCLSA-N 433.635 4.041 5 50 IIBA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 1114314 YWTMTFFTVARUBX-UHFFFAOYSA-N 439.921 4.311 5 50 IIBA Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1csc2ccccc12 14057834 DYZLFKIIWHFZQY-UHFFFAOYSA-N 425.495 4.336 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(C(=O)c3ccccc3)cc12 25623535 NXLIBBISKMTJAY-UHFFFAOYSA-N 442.427 4.486 5 50 IIBA 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@@]45C)[C@@H]3C[N@@+]2(C)C1 1857526837 QAQMWKSLGAVJOT-BDTMBXJLSA-N 444.680 4.031 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 2860286 CZOPLGWHCRTSSA-HXUWFJFHSA-N 438.484 4.459 5 50 IIBA C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1074341 VDEFVSPDRMOQOC-LBPRGKRZSA-N 431.905 4.160 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1 136522108 IOVYATFMQVVEGT-FSSWDIPSSA-N 447.422 4.093 5 50 IIBA O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 8385862 JZASZVUUJFEWCY-UHFFFAOYSA-N 440.887 4.416 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3OC)cc12 19912550 BTQABRMKFRZOMR-UHFFFAOYSA-N 445.431 4.326 5 50 IIBA O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccn1 104168451 HVQRTOVJOCFHPD-UHFFFAOYSA-N 435.308 4.284 5 50 IIBA Cc1ccc(NC(=O)COc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1[N+](=O)[O-] 1159643 LBFCAZHRRLQEEU-KRWDZBQOSA-N 433.464 4.412 5 50 IIBA O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3877983 LLJTUFQKFRJZJA-CQSZACIVSA-N 433.635 4.041 5 50 IIBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 4125046 ORNLKFWPKCJCRU-UHFFFAOYSA-N 426.517 4.024 5 50 IIBA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1[N+](=O)[O-] 9237222 OGLUYTXOTHRMDP-UHFFFAOYSA-N 446.488 4.333 5 50 IIBA CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc21 13371152 NYJNQOKXLMLIDO-UHFFFAOYSA-N 444.491 4.172 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 16134017 LEEWAGAMSISGKO-MGGUNBIHSA-N 435.480 4.394 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 16134014 VUVDZWMENFSMAM-RPAJCDSYSA-N 435.480 4.394 5 50 IIBA Cc1cc(Oc2cc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 226739109 HCVVJGLGZKTONX-MKXGPGLRSA-N 428.828 4.016 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C 2846213 JVMNXHROEYYJNJ-UHFFFAOYSA-N 443.554 4.196 5 50 IIBA Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ncccc2o1 8441632 IGBKFZHJUKRYNI-UHFFFAOYSA-N 433.449 4.233 5 50 IIBA CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@]2(O)C(F)(F)F)cc1 12381671 LEFDTQXONIFQQI-FQEVSTJZSA-N 435.402 4.393 5 50 IIBA COc1ccc(NC(=O)COc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)c([N+](=O)[O-])c1 9833184 YYRAUYHOLUKJDM-UHFFFAOYSA-N 449.463 4.490 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)OC(C)C)cc1 22258155 TWCICWMXJAVGAM-QNGOZBTKSA-N 426.469 4.496 5 50 IIBA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 1128740 NIOGNXNILWRCLZ-UHFFFAOYSA-N 437.905 4.065 5 50 IIBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 16115467 OQJSSNSVOIAJOU-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c23)C1 1124582 MHFFZDFCKYDMTK-LLVKDONJSA-N 429.523 4.003 5 50 IIBA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc([N+](=O)[O-])cc1 8823250 QNCOYQOHNLYUTO-UHFFFAOYSA-N 449.901 4.083 5 50 IIBA O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1ccccc1Cl 673393 IONHOVCAWCSAKO-UHFFFAOYSA-N 434.839 4.264 5 50 IIBA CCCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 2823392 XNQSICXXHIHNQY-HXUWFJFHSA-N 437.481 4.393 5 50 IIBA O=C(N[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 3039768 KKSWYRBBKKCRBJ-CQSZACIVSA-N 434.619 4.008 5 50 IIBA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 13946328 LMKDWSACZXIXGY-UHFFFAOYSA-N 442.585 4.158 5 50 IIBA CCNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] 4125123 ZKQOOVCWYXUDSW-UHFFFAOYSA-N 426.561 4.282 5 50 IIBA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 2082080 IDLQYKFZFBPJTP-UHFFFAOYSA-N 434.470 4.347 5 50 IIBA COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C 14727631 JSXIWUDODLMCGG-UHFFFAOYSA-N 428.481 4.284 5 50 IIBA biogenic,in-vitro O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 1196072 KUUPMDSFXHTNSJ-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-] 653688 PTHVWBCBDFDUAV-UHFFFAOYSA-N 448.458 4.093 5 50 IIBA Cc1ccc2ccccc2c1CN1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)CC1 19808089 FGGCDMOBQACSTL-UHFFFAOYSA-N 442.519 4.231 5 50 IIBA O=C1C[C@H](C(=O)N2Cc3ccccc3-c3ccccc32)CN1c1ccc(F)c([N+](=O)[O-])c1 918642490 CIGQBTWZVIMEBY-INIZCTEOSA-N 431.423 4.301 5 50 IIBA Cc1nn(CCCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)c(C)c1[N+](=O)[O-] 2601679 UXTBDTMQHZHJTO-UHFFFAOYSA-N 448.545 4.333 5 50 IIBA O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1c1ccccc1 8814845 PQZSVUDTJJTAAD-AUSIDOKSSA-N 434.452 4.010 5 50 IIBA O=C(NCc1cccs1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845319 OOGUNRWBXHFDKC-UHFFFAOYSA-N 447.398 4.315 5 50 IIBA O=C(Nc1ccc(I)cn1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 9934658 UBCWIQYMSWLZES-UHFFFAOYSA-N 435.177 4.107 5 50 IIBA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc([N+](=O)[O-])cc1 13642505 RKMWDSHBIOATSH-UHFFFAOYSA-N 432.408 4.384 5 50 IIBA Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1C 1002444 KDPDWIWTGCJCTM-UHFFFAOYSA-N 429.274 4.471 5 50 IIBA O=C(Nc1cccc2cccnc12)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1135866 IHNAZYQKNXQERW-UHFFFAOYSA-N 433.445 4.228 5 50 IIBA O=C(N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2244134 UDIZJKKIJYRJIN-QFIPXVFZSA-N 432.432 4.129 5 50 IIBA biogenic,in-vitro CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 17101908 GVWJKMWQGXWLOO-SFHVURJKSA-N 438.311 4.408 5 50 IIBA Cc1nn(CC(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] 2731801 FKVMSLPBAGOZPC-UHFFFAOYSA-N 445.819 4.401 5 50 IIBA Cc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] 14186181 ONKQREFIZHZAGO-UHFFFAOYSA-N 435.354 4.422 5 50 IIBA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 652419 DTQVWNLLGSGFKU-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 828559 QKPOONNEJWZCFT-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1183189 VBWQYWAUTRYAIK-OUKQBFOZSA-N 446.488 4.374 5 50 IIBA O=C(NC(=S)NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 15821906 LDRWCIMCICEIKZ-UHFFFAOYSA-N 427.313 4.008 5 50 IIBA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c1 1166508 PWACWLMAKFXLHD-MDWZMJQESA-N 437.477 4.356 5 50 IIBA CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(=O)N(CC)CC)c1C 997755 JUJDQQWTTNPGMD-UHFFFAOYSA-N 447.513 4.184 5 50 IIBA O=C(O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccn1 100555163 DNGCNJSKFFTVGD-WLRTZDKTSA-N 434.320 4.074 5 50 IIBA CC[C@@H](NC(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1 492979494 ZTWHCXYKGMDZDI-VQTJNVASSA-N 441.488 4.168 5 50 IIBA O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8816314 NONURLJKBBIBKM-UHFFFAOYSA-N 428.920 4.201 5 50 IIBA O=C(NCCc1csc(-c2ccccc2Cl)n1)c1cc([N+](=O)[O-])c2nsnc2c1 2325869340 JVKKVNFUPAUOFK-UHFFFAOYSA-N 445.913 4.349 5 50 IIBA O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 1135659 VAHFLNUGNKWARC-UHFFFAOYSA-N 446.492 4.027 5 50 IIBA CCn1c(=O)n(CC)c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(Br)cc21 16426199 CQUCWPPKUSWBHI-UHFFFAOYSA-N 447.289 4.074 5 50 IIBA Cc1cc(C(=O)N[C@H](CO)c2ccc(Br)cc2C(F)(F)F)ccc1[N+](=O)[O-] 225444563 MKHYRZURVQQNDG-CQSZACIVSA-N 447.207 4.148 5 50 IIBA COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O 14727633 TYALNCRUIKOKGP-UHFFFAOYSA-N 428.481 4.284 5 50 IIBA endogenous,in-man COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc2ccccc12 16361239 WPYPGENACIXLTI-BENRWUELSA-N 445.431 4.295 5 50 IIBA Cc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1 16757159 NCLXVXYGUBFOQD-UHFFFAOYSA-N 447.476 4.151 5 50 IIBA CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OCC)c1C 1940275 JDQROWJXNBLSFG-UHFFFAOYSA-N 440.861 4.224 5 50 IIBA Cc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 248042962 VQDZVXOIRSUUGD-BJKOFHAPSA-N 449.532 4.206 5 50 IIBA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1220596 JSUQCJXAZBZFFX-UHFFFAOYSA-N 433.530 4.150 5 50 IIBA COc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(C)c(C(C)=O)c3c2)cc1[N+](=O)[O-] 8833775 IRRVXXVUTZYZMB-UHFFFAOYSA-N 438.845 4.315 5 50 IIBA CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 15016423 QJJGOEGRNMWAPJ-HNNXBMFYSA-N 446.286 4.434 5 50 IIBA O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)cc2c(=O)c3cccc(F)c3[nH]c12 888093430 NFYKGMPLHDPDEW-UHFFFAOYSA-N 435.430 4.048 5 50 IIBA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 25559651 GDTVXDOCXGEJAZ-ZDUSSCGKSA-N 441.768 4.274 5 50 IIBA CC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Cl)cc1 8441628 NYBVAUDRPSHDCS-UHFFFAOYSA-N 448.932 4.213 5 50 IIBA CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Cl)c1OCc1ccccc1 9234963 BBJORWJPPIPUJU-CMDGGOBGSA-N 443.843 4.185 5 50 IIBA O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1nc(O)c2ccccc2n1 16525164 WDLICPWHCJUMNC-UHFFFAOYSA-N 436.272 4.162 5 50 IIBA O=c1c(Cl)c(NCCNc2ccc([N+](=O)[O-])cc2)cnn1C12CC3CC(CC(C3)C1)C2 9891898 YCGXSBVUTCZYAU-UHFFFAOYSA-N 443.935 4.254 5 50 IIBA COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605307 XFLKFPXWINOAPN-UHFFFAOYSA-N 448.460 4.114 5 50 IIBA C[C@@H](C(=O)OC1CCCCC1)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O 951893 UVHGQZTUFVUVLX-ZDUSSCGKSA-N 427.482 4.470 5 50 IIBA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 1156554 UXPJHMAIYCHUJG-QGZVFWFLSA-N 435.267 4.477 5 50 IIBA Cc1ccc(CN(c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)S(C)(=O)=O)cc1 1150176 MVDJIXNAFJDELX-UHFFFAOYSA-N 439.493 4.122 5 50 IIBA COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1 1157060 MVRBXWXOLPVBQX-UHFFFAOYSA-N 446.868 4.293 5 50 IIBA CCCCn1c(=O)c2ccc3c(=O)n4c5ccc(Cl)cc5nc4c4ccc(c1=O)c2c34 13562164 QABHZDBSMGYYRE-UHFFFAOYSA-N 429.863 4.158 5 50 IIBA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c([N+](=O)[O-])c1)Nc1ccccc1-2 2083865 CYUJBLVGLZGINY-SFHVURJKSA-N 425.470 4.461 5 50 IIBA Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc([N+](=O)[O-])cc1 1143497 PZTHZEANRMJHPQ-UHFFFAOYSA-N 438.296 4.428 5 50 IIBA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)O 3144895 TWHILJWAHSKUGX-UHFFFAOYSA-N 440.433 4.451 5 50 IIBA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)c2cccc3c(=O)c4ccccc4[nH]c23)CC1 445172113 JNNUDNFFZCXUER-HSZRJFAPSA-N 437.499 4.269 5 50 IIBA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1 1134943 YJHVYNIXSRNFLD-WOJGMQOQSA-N 437.383 4.095 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1c1ccc(F)cc1 238900290 IOVYATFMQVVEGT-BDTNDASRSA-N 447.422 4.093 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 1134271 LIKPPMJUIGUVMH-UHFFFAOYSA-N 428.470 4.213 5 50 IIBA CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1 9720328 MVSXEISGTYYKMS-UHFFFAOYSA-N 438.528 4.310 5 50 IIBA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 13944035 WHBVZGUHPOQPFV-UHFFFAOYSA-N 447.557 4.367 5 50 IIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 8398262 YMBSEVYASLOTOJ-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC1CCCCC1 1143301 JYHVYLSNXOEFSD-UHFFFAOYSA-N 437.525 4.384 5 50 IIBA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1Cl 12372264 PETPJIULZSABHA-MRXNPFEDSA-N 429.816 4.157 5 50 IIBA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 16383780 ZVERODRKMLQLDM-UHFFFAOYSA-N 444.919 4.327 5 50 IIBA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137330912 USSFWXSVRRDCIU-PWRODBHTSA-N 449.850 4.299 5 50 IIBA O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 2682648 NMUSALFPZBVOOR-AWEZNQCLSA-N 433.635 4.041 5 50 IIBA CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc2c1CCCC2 2865596 ILPYUXWBTBMOBH-UHFFFAOYSA-N 442.449 4.071 5 50 IIBA O=c1[nH]c(O)nc(/C=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)c1[N+](=O)[O-] 32689375 KBIXDCSGKIOZKA-HJWRWDBZSA-N 440.818 4.350 5 50 IIBA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 1109901 UVAPQCLDDCSBJM-UHFFFAOYSA-N 425.466 4.062 5 50 IIBA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccccc1[N+](=O)[O-] 1160068 GEONHCVUYUKAHT-UHFFFAOYSA-N 425.466 4.310 5 50 IIBA O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCc2ccc(F)c(F)c2C1 444236742 JJDBXQIHFFXGAD-UHFFFAOYSA-N 426.369 4.436 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2ccc(C(=O)c3ccccc3)cc12 19912750 PVUPJUHBZVRWMS-UHFFFAOYSA-N 442.427 4.486 5 50 IIBA COc1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c([N+](=O)[O-])c1 4257232 MIKFNVGHPWHTFS-UHFFFAOYSA-N 435.348 4.105 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] 2979402 SISHBXCQWSFQKJ-UHFFFAOYSA-N 433.795 4.402 5 50 IIBA CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@]2(O)CCC[C@@H](C(F)(F)F)C2)CC1 170602564 XCQADDVVBHYXBM-QRWLVFNGSA-N 443.466 4.045 5 50 IIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNS(=O)(=O)c1ccc(Cl)cc1 8986198 OEUGIIQAUGMPQW-UHFFFAOYSA-N 437.827 4.048 5 50 IIBA COC(=O)c1c(NC(=O)CCCn2cc([N+](=O)[O-])cn2)sc2c1CC[C@@H](C(C)(C)C)C2 1423437 CPTGDNQZPZEXJB-CYBMUJFWSA-N 448.545 4.209 5 50 IIBA COc1ccc2cc(-c3c4cn[nH]c4nc4c3oc3c(C)c(O)ccc34)c(=O)n(C)c2c1 218167530 ABBYVPZLYFMTOZ-UHFFFAOYSA-N 426.432 4.399 5 50 IIBA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 230093688 AVMXLAFLBQCGDD-ACIOBRDBSA-N 427.476 4.041 5 50 IIBA O=C(NC(=S)Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 13946317 AFAPXEJSAYIYLL-UHFFFAOYSA-N 441.538 4.322 5 50 IIBA COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 22065946 XTFPDGZNWTZCMF-HDFUYHJRSA-N 448.475 4.259 5 50 IIBA investigational Cc1n[nH]c(O)c1[C@H](c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1c(O)n[nH]c1C 8863537 QPXCZYGAUZKRBI-UHFFFAOYSA-N 429.820 4.163 5 50 IIBA O=C(NCc1ccccc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 15356993 HNYMJXMGDBFHOQ-KGENOOAVSA-N 435.867 4.336 5 50 IIBA O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)NC1CCCCC1 2849097 FJRVZMDYWUWPBQ-UHFFFAOYSA-N 437.525 4.384 5 50 IIBA Cc1cc(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)C[C@H]2C)c1Cl 22496886 BJFPHRAQXSPMBY-LLVKDONJSA-N 427.810 4.325 5 50 IIBA Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 653373 UONWWFOBIVTSAD-UHFFFAOYSA-N 448.458 4.093 5 50 IIBA CC(=O)c1ccc(O[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 971176 PJPVTIOIWWIHFG-MRXNPFEDSA-N 431.659 4.303 5 50 IIBA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 2884798 FDPXBGJRNVWQSL-LBPRGKRZSA-N 431.514 4.167 5 50 IIBA O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1[N+](=O)[O-] 1068703 YRXFPCGFHIHKPM-UHFFFAOYSA-N 432.461 4.208 5 50 IIBA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 738571 RBYFDWBTCQOGHK-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA CCOC(=O)c1sc(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)nc1C(F)(F)F 13961222 ZNWNMXZWMZHBKK-UHFFFAOYSA-N 429.376 4.056 5 50 IIBA Cc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1 2690569 SMIQOGLLGXXNMI-UHFFFAOYSA-N 428.426 4.187 5 50 IIBA CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@]2(O)CCC[C@@H](C(F)(F)F)C2)CC1 170602565 XCQADDVVBHYXBM-FOIQADDNSA-N 443.466 4.045 5 50 IIBA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O 1118388 SXKNZUJGRVFLOF-NRFANRHFSA-N 427.416 4.463 5 50 IIBA Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C4CCCCC4)c3nc12 100680786 PVURKSMDDDKGQP-UHFFFAOYSA-N 433.556 4.005 5 50 IIBA O=C(Nc1ccc2c(c1)CCC2)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2763086 BERRCEPVWHTROW-UHFFFAOYSA-N 441.285 4.343 5 50 IIBA O=C1OC(c2cccc(F)c2)=N/C1=C/c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1 1139347 AIWVBMRRHWKWSW-RGVLZGJSSA-N 432.363 4.298 5 50 IIBA COCc1cc(C)nc2sc3c(nc(C)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc34)c12 8856101 DMGHITIQPGWTCM-UHFFFAOYSA-N 438.425 4.225 5 50 IIBA Cc1ccc2c(c1)CCCN2C(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 2798548 GYXDQFGTMUIZEF-UHFFFAOYSA-N 426.860 4.383 5 50 IIBA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)o1 13590712 FYXTWANUUVABAD-SRZZPIQSSA-N 447.472 4.251 5 50 IIBA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1 53151164 SFSBGPFLICSJSQ-UHFFFAOYSA-N 440.887 4.416 5 50 IIBA C[C@H](Oc1ccc(Br)cc1F)C(=O)NCCSc1ccc([N+](=O)[O-])cc1 1857800594 IQYGQERQQVMQHM-NSHDSACASA-N 443.294 4.172 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccccc3Br)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] 16266001 ACDIPIKRZRQPNA-ZDUSSCGKSA-N 436.281 4.156 5 50 IIBA O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229898808 OCOMGUVWMJYQJY-PWRODBHTSA-N 449.850 4.299 5 50 IIBA O=[N+]([O-])c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 16361145 MLJYLWZONIFANZ-UHFFFAOYSA-N 425.341 4.416 5 50 IIBA Cc1ccccc1N[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 2688215 FPMMXCSCQRIUHN-HNNXBMFYSA-N 447.662 4.350 5 50 IIBA O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 9721012 LNBLIHIMDALXPT-XCVCLJGOSA-N 426.904 4.185 5 50 IIBA CN(C)CCCNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc12 3267674 WMLXAAYJKMWAJB-UHFFFAOYSA-N 429.549 4.488 5 50 IIBA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC 13130713 KTQLQQCBMXSAIR-CPNJWEJPSA-N 447.447 4.022 5 50 IIBA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Br)ccc12 16394055 ZOZXFLVQLURCTK-LLVKDONJSA-N 447.241 4.178 5 50 IIBA O=c1oc2cc(O)c([N+](=O)[O-])cc2cc1-c1csc(-c2cc3ccccc3oc2=O)n1 23114763 NQBUBCJNSJEBSY-UHFFFAOYSA-N 434.385 4.304 5 50 IIBA COc1ccc(-c2ccc(/C=c3\sc4nc5c(C)cc(C)cc5n4c3=O)o2)c([N+](=O)[O-])c1 657095 QIXKGGBHHMQRSJ-JAIQZWGSSA-N 447.472 4.251 5 50 IIBA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 828560 QKPOONNEJWZCFT-CQSZACIVSA-N 447.731 4.008 5 50 IIBA O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N=C(S)N1C[C@@H]1CCCO1 20602292 YSIDDMIHKPDUDK-WFSQQTBHSA-N 433.873 4.156 5 50 IIBA Cc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C 1146619 JNUFSXNIIURGOC-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA Cc1cc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 2983766 YEBPTUQTXHQAOA-UHFFFAOYSA-N 438.465 4.184 5 50 IIBA O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCCCC1 845318 WIPKOJFJCNOQLA-UHFFFAOYSA-N 433.390 4.340 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F 328593847 RGYOZOIMFPYSQP-QGZVFWFLSA-N 430.810 4.165 5 50 IIBA O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 1074544 GCRVSGBPRJMZIW-UHFFFAOYSA-N 448.456 4.085 5 50 IIBA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)o1 1195971 ASWCFAQJGPZMDO-NHDPSOOVSA-N 447.472 4.251 5 50 IIBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl 2836694 DVQQRKDPJAAPIZ-UHFFFAOYSA-N 429.782 4.356 5 50 IIBA Cc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)c3ccccc3c2=O)c(C)c1 13810898 WFOCQAWWNHCKCY-UHFFFAOYSA-N 428.448 4.227 5 50 IIBA Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(F)cc(F)cc1Br 2891002 HBBWMOJVOFRWLF-UHFFFAOYSA-N 437.628 4.213 5 50 IIBA Cc1nn(Cc2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)o2)c(C)c1[N+](=O)[O-] 8455210 OQHPJXRHFPHUHP-UHFFFAOYSA-N 437.500 4.288 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-] 1109275 WKFIJJVXMHKRMA-UHFFFAOYSA-N 442.541 4.357 5 50 IIBA C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c23)C1 1124581 MHFFZDFCKYDMTK-NSHDSACASA-N 429.523 4.003 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)cc1 100712023 OCOMGUVWMJYQJY-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 1067698 JUFQHUNDYTXPEJ-UHFFFAOYSA-N 431.452 4.217 5 50 IIBA CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)N=C1S 9295872 WUJZWDNFEBVIGW-DHDCSXOGSA-N 448.298 4.035 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1 13322861 XPDVZDQWISMZRP-UHFFFAOYSA-N 426.517 4.251 5 50 IIBA O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@H]3CCCN3Cc3ccccc3)n2)c1 247349020 VLUQRVXTTYLSGB-FGZHOGPDSA-N 433.512 4.274 5 50 IIBA Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc21 19808795 KIYBHEBGBDUSAN-UHFFFAOYSA-N 447.322 4.076 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 808538 FOHPZIOPODOKFZ-UHFFFAOYSA-N 449.847 4.440 5 50 IIBA CC(=O)Nc1cccc(O[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 1480467 GQWJNMYVIKJELY-MRXNPFEDSA-N 446.674 4.058 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccccc1[N+](=O)[O-] 22023049 IBBPFABPUAVVBO-HZAJZGSKSA-N 435.480 4.394 5 50 IIBA Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C 1157189 OEHORELDEFHQOS-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1 1209904 YYUILUROWSVTAA-UHFFFAOYSA-N 447.790 4.217 5 50 IIBA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N=C3O)cc2)cc1[N+](=O)[O-] 15769607 BFLJEMKBADOWRE-NVNXTCNLSA-N 436.492 4.000 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1 238900292 IOVYATFMQVVEGT-VSKRKVRLSA-N 447.422 4.093 5 50 IIBA CSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 1118857 QJJGOEGRNMWAPJ-OAHLLOKOSA-N 446.286 4.434 5 50 IIBA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 4144159 VJRUFQJLUFPNAE-SGGRRFJASA-N 426.561 4.280 5 50 IIBA COc1ccc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 12380542 QJEPSNQEHCPZIA-SECBINFHSA-N 444.296 4.191 5 50 IIBA COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(OC)cc1NC(=O)c1ccccc1 1151335 QXUVHBGNZJRKEH-UHFFFAOYSA-N 435.436 4.425 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1c1cccs1 101880184 OCTBGNLBMWPCNX-ZCNNSNEGSA-N 435.461 4.016 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(I)cc1 16345672 IJHLZSCDOSGLHL-UHFFFAOYSA-N 429.239 4.017 5 50 IIBA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1[N+](=O)[O-] 14186266 PVYVYJVBZKNKEA-INIZCTEOSA-N 439.493 4.195 5 50 IIBA Cc1nn(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)cc2)c(C)c1[N+](=O)[O-] 2808391 WFCREBDPRVDHAY-UHFFFAOYSA-N 433.497 4.393 5 50 IIBA COC(=O)[C@H](Cc1ccccc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 97756885 CDOZLHASYMLXIH-QFIPXVFZSA-N 446.459 4.218 5 50 IIBA Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccccc1Br 13880566 IIXYJCJEVULVFG-UHFFFAOYSA-N 428.695 4.446 5 50 IIBA O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H](O)c1c(Cl)cccc1Cl 170637441 SOOVHIBFUJAVSH-FQEVSTJZSA-N 441.314 4.311 5 50 IIBA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)cc1 1128203 OFEBXPQYDDHHPY-UHFFFAOYSA-N 427.486 4.003 5 50 IIBA CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C(=O)c3ccccc3)cc12 25623528 YVQVAISQLIRVPE-UHFFFAOYSA-N 442.427 4.486 5 50 IIBA Cc1c(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cnn1-c1ccccc1Cl 170617442 FHOUAUGHRSESSR-UHFFFAOYSA-N 449.901 4.153 5 50 IIBA COc1ccc(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 55455822 CVNNWHSKOUUNBC-UHFFFAOYSA-N 446.507 4.178 5 50 IIBA O=[N+]([O-])c1ccc(O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1209694 ZTQWRONYLGSWQK-HXUWFJFHSA-N 432.885 4.347 5 50 IIBA Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12 238881581 AWLOHOKCXNGHMM-BRWVUGGUSA-N 437.492 4.029 5 50 IIBA biogenic Cc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] 2798033 ZFJNLIOCIULXJB-ZDUSSCGKSA-N 439.545 4.260 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] 16248029 VZQVNPAVHOJEEL-ZDUSSCGKSA-N 436.281 4.156 5 50 IIBA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 239306292 GRFNCMCJJARKOB-IFMALSPDSA-N 434.540 4.342 5 50 IIBA CCCCc1nc(CNC[C@H]2C[N@@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 248023593 KNCHRXYDRLOVEW-RXFWQSSRSA-N 437.699 4.420 5 50 IIBA O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc(OC(F)(F)Cl)cc1 1107122 GEYIUBDFTZCESK-UHFFFAOYSA-N 428.804 4.370 5 50 IIBA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 137792962 ARBNQJAWRMSWEV-PWRODBHTSA-N 449.850 4.299 5 50 IIBA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccccc1[N+](=O)[O-] 1065251 VYLKYOQDEKQQHS-UHFFFAOYSA-N 446.415 4.394 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl 1196735 ADQVRNPFVXCSII-UHFFFAOYSA-N 437.905 4.112 5 50 IIBA O=c1[nH]c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1N1CCN(c2ccccc2)CC1 2445125 KSALJLZEFFCOPL-UHFFFAOYSA-N 426.476 4.430 5 50 IIBA O=C1C[C@@H](C(=O)N2Cc3ccccc3-c3ccccc32)CN1c1ccc(F)c([N+](=O)[O-])c1 918642492 CIGQBTWZVIMEBY-MRXNPFEDSA-N 431.423 4.301 5 50 IIBA O=C(NCc1cc(-c2ccc3ccccc3c2)on1)c1cc([N+](=O)[O-])c2nsnc2c1 2325869549 SVOSRAMRVANTGP-UHFFFAOYSA-N 431.433 4.338 5 50 IIBA Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccnc4)nc4ccccc4n23)c1 1131303 AWMUQQMRNGFDMS-UHFFFAOYSA-N 447.498 4.076 5 50 IIBA Cc1cc(Oc2cc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)ccc1Cl 2113146 ZICFHENPLRQYND-UHFFFAOYSA-N 431.792 4.092 5 50 IIBA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1cccc([N+](=O)[O-])c1 2808867 QJFCFCVUWMKNKD-UHFFFAOYSA-N 432.408 4.384 5 50 IIBA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 13153349 BPFLHOUDUQAZMW-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)cc1[N+](=O)[O-] 2763821 VXDJAFJOEGLJAD-UHFFFAOYSA-N 431.857 4.337 5 50 IIBA CCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 2823393 XNQSICXXHIHNQY-FQEVSTJZSA-N 437.481 4.393 5 50 IIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 16115276 FIPPRVVRWRVOAF-UHFFFAOYSA-N 437.905 4.065 5 50 IIBA Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 2796204 CBDLGPLMOVVYDA-UHFFFAOYSA-N 447.495 4.026 5 50 IIBA COc1ccc(Cn2ccc3nc4ccn(CCc5ccccc5)c(=O)c4cc3c2=O)cc1 40398804 CKEFFJMXUXELKH-UHFFFAOYSA-N 437.499 4.011 5 50 IIBA O=C(c1ccccc1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 4755571 XHRQQIYRAXLSMC-UHFFFAOYSA-N 426.492 4.077 5 50 IIBA COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc(OC)c1OC 11182924 QJIUBHLWZLVKMT-UHFFFAOYSA-N 436.420 4.104 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N(CC)CC)cc1 16115167 VHUUFLZVTZMZFZ-OQKWZONESA-N 439.512 4.413 5 50 IIBA Cc1cc(F)ccc1N1CCC[C@@H](Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1 170629995 TUQATBQAVAJUIS-CQSZACIVSA-N 443.447 4.120 5 50 IIBA O=C(NCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 15922421 IHTLFANVNUONJT-KGENOOAVSA-N 435.867 4.336 5 50 IIBA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 1132902 SCLYAZHVBUMOTJ-UHFFFAOYSA-N 446.818 4.105 5 50 IIBA Cc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4cccc(F)c4)n3)cc2)c(C)c1[N+](=O)[O-] 2796456 HOFGNSSNFDLZIB-UHFFFAOYSA-N 448.458 4.093 5 50 IIBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 13838525 CLXQTBXQLSBKLT-UHFFFAOYSA-N 427.844 4.429 5 50 IIBA 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@@]45C)[C@H]3C[N@@+]2(C)C1 1857526838 QAQMWKSLGAVJOT-HMLJXVKOSA-N 444.680 4.031 5 50 IIBA C[C@H]1CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc1c32 2202505 OCHFJEZFHYKUFU-JTQLQIEISA-N 428.828 4.283 5 50 IIBA COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 2865694 ACNAMRWTHBIBEM-UHFFFAOYSA-N 447.472 4.278 5 50 IIBA O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl 15821785 NLOZGKRTDJSPPV-KGENOOAVSA-N 435.867 4.336 5 50 IIBA Cc1nc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1I 1065005 IWVHLJQCURLZGP-UHFFFAOYSA-N 449.204 4.415 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 939598 STAHKGNKLAIAAJ-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1 9720910 FHDYUTYMLGNYHH-UHFFFAOYSA-N 438.720 4.336 5 50 IIBA CCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCCC2 12413858 UHPUIOAUEBDLHE-UHFFFAOYSA-N 448.545 4.334 5 50 IIBA CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc1[N+](=O)[O-] 12858578 HVKAEFGJZFITTE-UHFFFAOYSA-N 432.908 4.041 5 50 IIBA CC(C)CN1C(=O)/C(=C/c2cccs2)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 13959596 USUPDZUXVRGMJQ-YVLHZVERSA-N 444.538 4.223 5 50 IIBA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 975061 OMGNZGREYHTPFO-UHFFFAOYSA-N 441.591 4.173 5 50 IIBA O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1136460 OBSNWLUXRPYDOE-UHFFFAOYSA-N 436.807 4.406 5 50 IIBA Cc1ccc(-c2csc3nc4c5ccccc5c(N5CCOCC5)nn4c(=O)c23)cc1 632276 CYNLBQAQVZRGSU-UHFFFAOYSA-N 428.517 4.269 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2Cl)C(=O)N1c1ccccc1 227243677 KFNBYDOZONUQFI-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA COc1ccc(N2C(=O)[C@H]3CS[C@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl 1424295 GMWVSWWJFFQDKK-RHSMWYFYSA-N 435.914 4.005 5 50 IIBA O=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1 2998246 RKLNPTWCSDLJKI-UHFFFAOYSA-N 434.886 4.327 5 50 IIBA CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 2073910 NBDIRUODVIQPFP-GOSISDBHSA-N 425.470 4.461 5 50 IIBA CCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)OC(C)C)c1C 1810771 DQZWXHHZFXNASM-UHFFFAOYSA-N 434.470 4.267 5 50 IIBA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 20608074 HAHPWZXEPBIRPQ-UHFFFAOYSA-N 428.514 4.330 5 50 IIBA Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] 22497022 UFTRISPFERXRPG-NSHDSACASA-N 427.810 4.325 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1cccs1 101880189 OCTBGNLBMWPCNX-AQNXPRMDSA-N 435.461 4.016 5 50 IIBA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 137493155 UEWFDSYOPMVXMZ-BHDDXSALSA-N 447.422 4.093 5 50 IIBA O=C(OCc1noc(-c2ccccc2O)n1)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12 784839610 VYGUNWCTOMAAEM-UHFFFAOYSA-N 449.369 4.072 5 50 IIBA Cc1ccc2c(c1)nc1c3ccc4c(=O)n(-c5ccccc5)c(=O)c5ccc(c(=O)n21)c3c54 626857 MSPMFKXCSQQYKF-UHFFFAOYSA-N 429.435 4.002 5 50 IIBA Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 862927 QKPHRJBGGSUODX-UHFFFAOYSA-N 433.251 4.276 5 50 IIBA Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)c1 6886318 VREMZMYLNCPXJL-STZFKDTASA-N 428.400 4.467 5 50 IIBA CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12 8765708 WKEINBLLSIPADN-UHFFFAOYSA-N 438.845 4.280 5 50 IIBA CCC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1136299 OMMUIUUYOOYZPD-UHFFFAOYSA-N 439.445 4.240 5 50 IIBA O=C(NCc1ccc2ncccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 8782588 VXKUXFNAOJHCQK-UHFFFAOYSA-N 431.496 4.195 5 50 IIBA O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2cccs2)nc1NCc1cccs1 8768610 PYRYYUOMKWGIPH-UHFFFAOYSA-N 440.510 4.222 5 50 IIBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4ccccn4)c3)CC2)cc1 9720459 LOQJYOSFORSRAA-UHFFFAOYSA-N 434.521 4.412 5 50 IIBA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccn(-c2cccc([N+](=O)[O-])c2)c1)NC3=O 12445676 PMMXVQPDJLUUPD-FQEVSTJZSA-N 449.492 4.304 5 50 IIBA CCCCc1nc(CNC[C@H]2C[N@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 248023576 KNCHRXYDRLOVEW-FNZWTVRRSA-N 437.699 4.420 5 50 IIBA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 8832350 APXAMNWWACXSMV-UHFFFAOYSA-N 446.891 4.076 5 50 IIBA Cc1ccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1 9891970 DZWNJQJGNIGTJJ-UHFFFAOYSA-N 442.475 4.106 5 50 IIBA O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 3039770 KKSWYRBBKKCRBJ-AWEZNQCLSA-N 434.619 4.008 5 50 IIBA O=C1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)C2(CCCCC2)O1 16400047 XPLQUCQVQUWREY-KRWDZBQOSA-N 437.452 4.052 5 50 IIBA C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21 205121364 RTRNJQOBEOISFQ-UHFFFAOYSA-N 447.498 4.015 5 50 IIBA COc1ccc(C(=O)Oc2c([N+](=O)[O-])cc3c(c2Br)CCCC3)cc1OC 1114519 IALVFYQOOKSSNV-UHFFFAOYSA-N 436.258 4.473 5 50 IIBA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 1158667 HMJFXRRBTVALCJ-SFHVURJKSA-N 430.917 4.297 5 50 IIBA O=C(Nc1ccccc1O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 100314820 LIBIMLOLTXOMHH-UHFFFAOYSA-N 439.340 4.113 5 50 IIBA O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCN(c2cccc(Cl)c2)CC1 1130602 CLHKWRXTVIELSM-UHFFFAOYSA-N 448.957 4.299 5 50 IIBA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2827710 JAMDOACHBBRJTK-UHFFFAOYSA-N 433.530 4.438 5 50 IIBA C[C@H](C(=O)OC1CCCCC1)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O 951894 UVHGQZTUFVUVLX-CYBMUJFWSA-N 427.482 4.470 5 50 IIBA O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 1002562 ZNEAWCMBDJWOBE-UHFFFAOYSA-N 427.892 4.336 5 50 IIBA COc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(=O)C(C)C 673230 UQMKNMXPOFJKBO-LZYBPNLTSA-N 444.827 4.163 5 50 IIBA CC(C)OC(=O)c1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(C(=O)OC(C)C)c1 2852986 XFKFUAAFWOXYQQ-UHFFFAOYSA-N 429.429 4.369 5 50 IIBA COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)c([N+](=O)[O-])c1 8717319 WBOLMEVXENXTNQ-UHFFFAOYSA-N 446.415 4.394 5 50 IIBA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1 1185883 SQNPSVBDAWWSCP-UHFFFAOYSA-N 434.477 4.282 5 50 IIBA O=C(OCc1ccccc1Cl)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] 1116871 KRDYDPZBSLJUPY-UHFFFAOYSA-N 431.853 4.438 5 50 IIBA COc1ccc(N2C(=O)[C@@H]3CS[C@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl 1424297 GMWVSWWJFFQDKK-WMLDXEAASA-N 435.914 4.005 5 50 IIBA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O 1118386 SXKNZUJGRVFLOF-OAQYLSRUSA-N 427.416 4.463 5 50 IIBA Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1 8892219 BWBYUVWNQFTRDU-INIZCTEOSA-N 429.816 4.157 5 50 IIBA COc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])o3)sc3c2CCC3)cc1 16361423 ZKFSRXXKKUGBLC-UHFFFAOYSA-N 427.438 4.251 5 50 IIBA CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 3100799 YTAWJVUZHGXDCC-UHFFFAOYSA-N 432.388 4.364 5 50 IIBA Cc1cc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 634502 HEEOLYHTSQKMQD-INIZCTEOSA-N 431.444 4.475 5 50 IIBA COc1ccc(N2C(=O)[C@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl 12371111 GMWVSWWJFFQDKK-PBHICJAKSA-N 435.914 4.005 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F 328593846 RGYOZOIMFPYSQP-KRWDZBQOSA-N 430.810 4.165 5 50 IIBA CC(C)Oc1ccc(CNS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1 1309136953 CBNKJZQCDWIQDL-UHFFFAOYSA-N 446.447 4.063 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-] 9426141 ZPMIBWVQTHLRCI-UHFFFAOYSA-N 430.269 4.133 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)OCCC)cc1 22258332 CSQYAOXSUNVABC-PGMHBOJBSA-N 426.469 4.498 5 50 IIBA O=C(NC(NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-])OCc1ccccc1 1857533494 DKRPBWDOBCSHRY-UHFFFAOYSA-N 435.436 4.446 5 50 IIBA O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1 855109 VPTZDHITNBKQQH-OAQYLSRUSA-N 426.519 4.283 5 50 IIBA CC[C@@H](C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 2315163 AVJMGNAPSCQPDX-MRXNPFEDSA-N 431.495 4.016 5 50 IIBA COc1cc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)cc(OC)c1OC 2762030 ZFIPWPGRRFAXTI-UHFFFAOYSA-N 442.424 4.353 5 50 IIBA COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2794001 PBUGEJUAZLOURR-UHFFFAOYSA-N 446.868 4.342 5 50 IIBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 9906544 HUDVSZGTGGXXHY-IZZDOVSWSA-N 445.460 4.324 5 50 IIBA Cc1cc(Oc2cc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)cc([N+](=O)[O-])c2)ccc1Cl 245325680 HCVVJGLGZKTONX-NCXUSEDFSA-N 428.828 4.016 5 50 IIBA C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)C(=CN=O)C=C1)Cc1ccccc1 1848972857 LPUDKTVHQLCPJS-UHFFFAOYSA-O 431.560 4.333 5 50 IIBA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 17101906 GVWJKMWQGXWLOO-GOSISDBHSA-N 438.311 4.408 5 50 IIBA O=c1oc(-c2ccc([N+](=O)[O-])cc2Cl)nc2ccc(I)cc12 9095031 JKARWIYXVOJJJX-UHFFFAOYSA-N 428.569 4.021 5 50 IIBA Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9971765 QOLXFCAEUMUPBR-UHFFFAOYSA-N 443.569 4.462 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 2836524 YWWBVWGLENIADF-UHFFFAOYSA-N 449.286 4.447 5 50 IIBA CC(C)(C)OC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 17094630 WEPYSABIAMNYLV-UHFFFAOYSA-N 425.894 4.156 5 50 IIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1Cl 669885 NMTABTYKNNQEOJ-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1178160 AKSWXSCMXIZWJF-OAQYLSRUSA-N 443.459 4.058 5 50 IIBA O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8780982 HFJBIBKBNWSJTE-UHFFFAOYSA-N 441.871 4.383 5 50 IIBA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8666215 FSHPTHOEKRNLKQ-UHFFFAOYSA-N 444.447 4.492 5 50 IIBA Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1ccccc1 16381562 HWQWMEQQCIXEAA-UHFFFAOYSA-N 435.465 4.475 5 50 IIBA CC(=O)c1ccc(O[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 971175 PJPVTIOIWWIHFG-INIZCTEOSA-N 431.659 4.303 5 50 IIBA COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1 1176278 AJAJBXSIUGKZFS-IZZDOVSWSA-N 429.436 4.298 5 50 IIBA COc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1[N+](=O)[O-] 1125562 CLHHWQYQHWOERM-UHFFFAOYSA-N 430.848 4.358 5 50 IIBA COC(=O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Br)c1 2849793 YDCCYQPORWYRKU-UHFFFAOYSA-N 428.622 4.154 5 50 IIBA O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 16401333 BUHVMVJJRFEQBI-UHFFFAOYSA-N 427.810 4.158 5 50 IIBA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 1174469 BVQDXFBLDNJWLD-UHFFFAOYSA-N 446.492 4.018 5 50 IIBA COc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1[N+](=O)[O-] 12855351 IATCUBWTAJHWJE-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12 4130714 WDLNPAXABVKALO-UHFFFAOYSA-N 438.845 4.280 5 50 IIBA O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 15857497 PGMALNRAAHVDDQ-UHFFFAOYSA-N 444.482 4.216 5 50 IIBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1OC(F)F 20214712 MWVLGECCWGDWHC-UHFFFAOYSA-N 449.439 4.205 5 50 IIBA CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12 6142945 NSFYPUMVINONBX-UHFFFAOYSA-N 432.454 4.407 5 50 IIBA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 2826669 XBJOKWWAOYKPRX-VAWYXSNFSA-N 426.498 4.250 5 50 IIBA CC[C@H](C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 2315162 AVJMGNAPSCQPDX-INIZCTEOSA-N 431.495 4.016 5 50 IIBA COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12 947163 HNIDQBZKPWKGRD-UHFFFAOYSA-N 434.198 4.418 5 50 IIBA biogenic COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 16346188 BRQHDZGLARIIBH-UHFFFAOYSA-N 441.340 4.429 5 50 IIBA CCOc1ccc2nc(NC(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)sc2c1 2808139 GJRCWSQNHNJSEI-UHFFFAOYSA-N 429.483 4.210 5 50 IIBA COc1ccccc1CC(=O)Nc1ccc(-c2noc(Cc3ccc([N+](=O)[O-])cc3)n2)cc1 1112844 GKMXTFBPHVKREG-UHFFFAOYSA-N 444.447 4.425 5 50 IIBA O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8744514 IWMCUUXBUYXTLX-UHFFFAOYSA-N 434.496 4.294 5 50 IIBA CSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 1006716 ITHWFFSNSYYNAW-GOSISDBHSA-N 443.872 4.266 5 50 IIBA COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 8816956 MDBCHXDRGVHSRL-UHFFFAOYSA-N 429.432 4.292 5 50 IIBA CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C 1787763 COCADQJDEICNGW-UHFFFAOYSA-N 440.861 4.224 5 50 IIBA Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 2836298 CZBCUGVDWNWZBA-UHFFFAOYSA-N 433.287 4.128 5 50 IIBA O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(I)cc1 2840542 PYVZGEOHURXNLZ-UHFFFAOYSA-N 444.184 4.153 5 50 IIBA CN(C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1Nc1ccc(Br)cc1 16675870 GPMYNOLGMZOSMD-UHFFFAOYSA-N 433.222 4.018 5 50 IIBA O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 8816319 BWMQXGFKVQXTMI-UHFFFAOYSA-N 448.498 4.351 5 50 IIBA O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229859591 IPOJZKGPOKENFE-PWRODBHTSA-N 449.850 4.299 5 50 IIBA Cc1onc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1COc1ccc([N+](=O)[O-])cc1 13641588 XEJMOFDHYOLNTB-UHFFFAOYSA-N 435.392 4.137 5 50 IIBA Cc1ccc(C(=O)OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1[N+](=O)[O-] 1125220 ZWQOGDNYSMNBHL-UHFFFAOYSA-N 425.462 4.234 5 50 IIBA O=C(c1cccs1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 8846793 XMQLMUBBBARKAJ-UHFFFAOYSA-N 432.521 4.138 5 50 IIBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9601715 JECPRWUOJCOEKA-UHFFFAOYSA-N 434.471 4.308 5 50 IIBA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 239274980 BAOOYJHBRZQXGB-XPWALMASSA-N 443.459 4.208 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-] 1129900 ISXAJNSKJCNCPK-UHFFFAOYSA-N 428.514 4.111 5 50 IIBA aggregator Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c1 1875389072 AQBSQSFSGLUULO-UHFFFAOYSA-N 426.454 4.348 5 50 IIBA CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 2859255 JCMSWDROTSDXEU-OAHLLOKOSA-N 425.514 4.298 5 50 IIBA Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1 1127580 QQWPFEYGCKAJGH-UHFFFAOYSA-N 433.287 4.128 5 50 IIBA Cc1ccc(S(=O)(=O)Nc2ncnc3scc(-c4ccccc4)c23)cc1[N+](=O)[O-] 328591114 PLPPCDVYXHEBEK-UHFFFAOYSA-N 426.479 4.376 5 50 IIBA COc1ccc(-c2n[nH]cc2-c2c3cnn(C)c3nc3c2oc2cc(O)cc(O)c23)cc1 409415574 QNMDTIPFHDIJHI-UHFFFAOYSA-N 427.420 4.345 5 50 IIBA CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 793752 LKCCEOGVTXHOPF-UHFFFAOYSA-N 432.388 4.364 5 50 IIBA O=[N+]([O-])c1ccc(O[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1209696 ZTQWRONYLGSWQK-FQEVSTJZSA-N 432.885 4.347 5 50 IIBA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)c(C)c1 229945681 IVBAGKFXHHRVFK-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA Cc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-] 4784337 ZPMRLHCWBPUUKA-UHFFFAOYSA-N 433.526 4.197 5 50 IIBA O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 22340834 FNEZOSSOIDEWIE-FQEVSTJZSA-N 449.850 4.094 5 50 IIBA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccccc1[N+](=O)[O-] 1116026 KJWKMXPIZJTCFD-UHFFFAOYSA-N 436.127 4.471 5 50 IIBA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2C)cc1 15685904 JYDMQYOKFVGYLW-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCCCC2)cc1[N+](=O)[O-] 16213628 GHOQHXTWOHLADS-QBFSEMIESA-N 432.480 4.482 5 50 IIBA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl 13959869 DKCQIIMDPWWWKL-UHFFFAOYSA-N 446.312 4.184 5 50 IIBA CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(=O)(=O)c1ccc(Cl)cc1 9425589 RIIVQPBCMCRCHQ-UHFFFAOYSA-N 432.329 4.318 5 50 IIBA O=C(CSc1nc2ccccc2[nH]1)c1ccc(I)c([N+](=O)[O-])c1 22018594 MXRBCMPMTARIDG-UHFFFAOYSA-N 439.234 4.051 5 50 IIBA Cc1cc(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)C[C@@H]2C)c1Cl 22496890 BJFPHRAQXSPMBY-NSHDSACASA-N 427.810 4.325 5 50 IIBA COc1ccc(C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc1OC 2836239 KDYVEWMDOBNPBJ-UHFFFAOYSA-N 432.483 4.008 5 50 IIBA O=C(OCc1nc(Cc2cccc(F)c2)no1)c1ccnc(-c2ccccc2)c1[N+](=O)[O-] 1875359487 FTYUCWUUDXEQGY-UHFFFAOYSA-N 434.383 4.127 5 50 IIBA CCCCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O 245326443 KCDHUFGJZNDAAC-WMZHIEFXSA-N 436.468 4.034 5 50 IIBA COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccco1 100278437 RXWSRPOJHPEXBL-LCYFTJDESA-N 437.320 4.360 5 50 IIBA COc1ccc(-c2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3o2)cc1OC 2982414 SJSZWHXPFMHQAM-UHFFFAOYSA-N 449.419 4.438 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1ccccc1 227020629 XXNWPIAJAWISGN-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)o4)nc3c12 2790280 DHBFERPIVVBDCM-UHFFFAOYSA-N 437.485 4.240 5 50 IIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 8816329 BTZSRHFURXNHML-UHFFFAOYSA-N 436.846 4.063 5 50 IIBA COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c([N+](=O)[O-])c1 4017255 ARGNWYJQPIYFHM-UHFFFAOYSA-N 435.348 4.105 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1[N+](=O)[O-] 881990 RBAQFDWYNVKSBQ-UHFFFAOYSA-N 438.303 4.110 5 50 IIBA O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O 1165277 KLGISJLYVMNAJR-UHFFFAOYSA-N 436.807 4.406 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 16134015 VUVDZWMENFSMAM-XUXQCEFFSA-N 435.480 4.394 5 50 IIBA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 9030674 WBQVCBLWIFDZGU-UHFFFAOYSA-N 448.497 4.131 5 50 IIBA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1 13881486 WLPLEDVOMDQIKN-JLHYYAGUSA-N 431.404 4.197 5 50 IIBA biogenic Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 2982131 IDHVYHYPTHBARI-OAHLLOKOSA-N 425.388 4.364 5 50 IIBA Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1c(O)n[nH]c1C 8916474 MLIUIYQLCHGYAC-UHFFFAOYSA-N 429.820 4.163 5 50 IIBA O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 13882251 VMMDEMKEAURXQS-ORMMXULVSA-N 436.299 4.427 5 50 IIBA Cc1cc(C(=O)OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)ccc1[N+](=O)[O-] 1124203 XWTAGGZMSLPRSF-UHFFFAOYSA-N 425.462 4.234 5 50 IIBA O=C(NC1CCCCCCC1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2763358 IFOCLCBPJGWYQF-UHFFFAOYSA-N 435.322 4.445 5 50 IIBA Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12 238881584 AWLOHOKCXNGHMM-ULQDDVLXSA-N 437.492 4.029 5 50 IIBA biogenic CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)N=C1S 9295881 ANVWYYUTLSWRJQ-DHDCSXOGSA-N 448.298 4.035 5 50 IIBA Cc1ccc(Sc2cc(NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)cc1 2805276 DXWNGNDHSAGTBR-CQSZACIVSA-N 441.469 4.434 5 50 IIBA COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 2818950 QMYUOZGYQCJWJM-JXMROGBWSA-N 428.495 4.399 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]1c1cccs1 239377810 OCTBGNLBMWPCNX-UFYCRDLUSA-N 435.461 4.016 5 50 IIBA CCOc1ccc(C(=O)Nc2ccc(I)cc2C)cc1[N+](=O)[O-] 870322 GGNBZHKMLOTZDY-UHFFFAOYSA-N 426.210 4.159 5 50 IIBA COc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1I 672208 ROPHHEOFBPCROF-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA O=[N+]([O-])c1cccc([C@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)c1 19877876 XBIJVVXSVHKVAW-HXUWFJFHSA-N 431.310 4.008 5 50 IIBA O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12 3627211 GCVSWEZLNHFMMJ-UHFFFAOYSA-N 437.477 4.005 5 50 IIBA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 14861860 OWYSRVDPHHWFHF-UHFFFAOYSA-N 443.463 4.227 5 50 IIBA Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)cc1 3644465 SHJDTRBBEZFRID-UHFFFAOYSA-N 438.409 4.032 5 50 IIBA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])o2)cc1 1772167 AKMNGWQCACANHV-UHFFFAOYSA-N 447.447 4.219 5 50 IIBA C[C@@H]1CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc1c32 2202507 OCHFJEZFHYKUFU-SNVBAGLBSA-N 428.828 4.283 5 50 IIBA O=C(/C=C/c1ccccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2315127 QQIUTARWGNPRPF-BJMVGYQFSA-N 449.897 4.189 5 50 IIBA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1[N+](=O)[O-] 1156606 YQFOWYOWNMLHFB-UHFFFAOYSA-N 435.299 4.348 5 50 IIBA CN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O 1074321 XQGXRHNQHQUCGG-UHFFFAOYSA-N 433.445 4.224 5 50 IIBA Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C 13401623 FKQTWLDXEVEUJV-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA CCC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 1136281 YTZGQFJFQSVHPQ-UHFFFAOYSA-N 439.445 4.240 5 50 IIBA O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 1162848 MFNPXLYAPLDRKV-UHFFFAOYSA-N 441.292 4.129 5 50 IIBA CSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 8452725 USRRHHXTKQAOQG-CYBMUJFWSA-N 436.247 4.027 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccccc3Br)[C@H](C)C2)c(F)cc1[N+](=O)[O-] 16265998 ACDIPIKRZRQPNA-CYBMUJFWSA-N 436.281 4.156 5 50 IIBA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 16448254 JUOQCMBWIGZSLM-UHFFFAOYSA-N 428.452 4.181 5 50 IIBA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 137469955 BAOOYJHBRZQXGB-RJGXRXQPSA-N 443.459 4.208 5 50 IIBA Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc([N+](=O)[O-])cc1 1144693 MFLKQTAVLVQNNP-UHFFFAOYSA-N 437.403 4.140 5 50 IIBA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5ccc([N+](=O)[O-])n5)nc4c23)C1 2798598 NOZKCQWYQKWHMY-ZDUSSCGKSA-N 439.545 4.228 5 50 IIBA COc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1[N+](=O)[O-] 12040328 GDGRPVOOCZIVFX-UHFFFAOYSA-N 446.872 4.347 5 50 IIBA Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCc2ccccc2)cc1 3055989 RFKWLRUHBYPYBR-HAVVHWLPSA-N 429.476 4.033 5 50 IIBA N=c1sc(Cc2cccc([N+](=O)[O-])c2)cn1CC(=O)c1ccc(Br)cc1 15745809 JQBFTXVTGQLOLA-UHFFFAOYSA-N 432.299 4.173 5 50 IIBA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-] 14186264 PVYVYJVBZKNKEA-MRXNPFEDSA-N 439.493 4.195 5 50 IIBA Cc1cc(F)ccc1N1CCC[C@H](Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1 170629993 TUQATBQAVAJUIS-AWEZNQCLSA-N 443.447 4.120 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCCC)cc1 8687556 CYEMKRLPVRPCLD-PGMHBOJBSA-N 426.469 4.498 5 50 IIBA aggregator COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC 797599 ABVCHPLRGDKQBL-UHFFFAOYSA-N 428.485 4.253 5 50 IIBA Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 2970211 PRASHQQRBNZTKU-UHFFFAOYSA-N 428.164 4.384 5 50 IIBA aggregator O=c1oc2c(cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc32)s1 8857551 QUWOAIYBVAQOKI-UHFFFAOYSA-N 436.854 4.370 5 50 IIBA C[C@@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 9089975 IULSYJQDRHKHEI-OAHLLOKOSA-N 445.928 4.301 5 50 IIBA O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907499 MYPHCANEPJGIGT-UHFFFAOYSA-N 428.452 4.099 5 50 IIBA COc1ccc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 12380541 QJEPSNQEHCPZIA-VIFPVBQESA-N 444.296 4.191 5 50 IIBA CN(C)Cc1cccc(NC(=O)C(C)(C)Nc2cc(Br)ccc2[N+](=O)[O-])c1 242346850 ZJQDXFPSPOEEMO-UHFFFAOYSA-N 435.322 4.248 5 50 IIBA CCCOc1c(I)cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC 9235841 XKUGQXNGIHIUKB-AATRIKPKSA-N 444.225 4.464 5 50 IIBA O=C(N/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCC1)c1ccccc1 15684819 CJZYQKMKMYSWSZ-PGMHBOJBSA-N 431.448 4.248 5 50 IIBA CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3cccc(OC)c3)cc12 19800454 PGLSSTOXFICFJU-UHFFFAOYSA-N 445.431 4.326 5 50 IIBA O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560728 RZRRJPNDKJOLHI-JOCHJYFZSA-N 432.432 4.129 5 50 IIBA in-vitro O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl 15686142 DMGRTCXYEZWAEH-UHFFFAOYSA-N 437.905 4.112 5 50 IIBA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1075298 BNAXTYLKDKEZGI-SFHVURJKSA-N 425.514 4.143 5 50 IIBA COc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 19606443 LPCDWXXCXBWRHP-UHFFFAOYSA-N 448.479 4.423 5 50 IIBA O=C(Nc1cc(O)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 825551 KDJDGGCMWGHLAJ-UHFFFAOYSA-N 443.341 4.281 5 50 IIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 1115758 WLDVMQQJEGXJQW-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 16346360 NGANZHUFOISIND-UHFFFAOYSA-N 440.447 4.141 5 50 IIBA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 1182478 NMJPOTRDGRTPFG-UHFFFAOYSA-N 440.452 4.216 5 50 IIBA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl 808501 DAKGIVDCIHCSAJ-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 8816327 UROCCTSNGRRGOC-UHFFFAOYSA-N 430.508 4.478 5 50 IIBA CN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)N=C1S 9295867 RPEJCDDCORERMX-DHDCSXOGSA-N 448.298 4.035 5 50 IIBA O=C1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C2(CCCCC2)O1 1078064 FJYGRZXEOOQXRY-LJQANCHMSA-N 437.452 4.052 5 50 IIBA Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](CC(=O)O)c1cccc([N+](=O)[O-])c1 8892220 BWBYUVWNQFTRDU-MRXNPFEDSA-N 429.816 4.157 5 50 IIBA Cc1cc(OCC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)ccc1[N+](=O)[O-] 1052217 MCYIQPQZGIXUPI-UHFFFAOYSA-N 435.267 4.472 5 50 IIBA O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-] 1157420 QGYIZMKAAASHID-UHFFFAOYSA-N 441.292 4.129 5 50 IIBA Cc1cccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C 16225204 WVKHLOGGXFZIEK-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=C(N[C@H](Cc1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21 2244131 KVLRWXBYPKSBFY-OAQYLSRUSA-N 432.432 4.129 5 50 IIBA in-vitro COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N=C1O 2958335 ZEPIYVFXAGRYSW-GZTJUZNOSA-N 432.479 4.390 5 50 IIBA CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 16382108 ACKCQHJNVGJWFC-UHFFFAOYSA-N 425.466 4.210 5 50 IIBA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 137834678 LRTXWKMPYITVEG-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 409413390 BZUHGFUCNPLPKX-VAVAZTCLSA-N 439.556 4.031 5 50 IIBA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl 14784339 PJTLLCRXEDTSDU-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 13546615 OWRDRPGESADCCC-OVCLIPMQSA-N 435.255 4.299 5 50 IIBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 712059 NKAXCXTXEXEEBN-UHFFFAOYSA-N 429.782 4.356 5 50 IIBA O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br 1001980 BGVMRLVZFBUOSI-UHFFFAOYSA-N 448.042 4.276 5 50 IIBA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl 1162591 ZEWBQBADLHSOEQ-UHFFFAOYSA-N 446.312 4.184 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccccc3F)cc12 19912526 NEMJHQSLPUEWQB-UHFFFAOYSA-N 433.395 4.456 5 50 IIBA Cc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)O2)cc1 2325809464 SHPFMJQUGIBEIY-FYJGNVAPSA-N 428.400 4.467 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 2982130 IDHVYHYPTHBARI-HNNXBMFYSA-N 425.388 4.364 5 50 IIBA COC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccccc1 638999 DOVBCDVKPXPPIL-UHFFFAOYSA-N 438.439 4.445 5 50 IIBA O=C(Nc1ccc(Br)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 13946281 GXJZZNJONITZOP-UHFFFAOYSA-N 440.681 4.100 5 50 IIBA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1I 1218367 KMUFERGUQDAFBC-UHFFFAOYSA-N 425.207 4.061 5 50 IIBA COc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)cc1NC(=O)c1ccccc1 2993275 QDPNOQORIIQALO-UHFFFAOYSA-N 435.436 4.425 5 50 IIBA CC(C)(CCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 242106275 WIIGMYGEBMUQTI-UHFFFAOYSA-N 434.537 4.008 5 50 IIBA O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1 855052 SRHINPIQIJIASR-NRFANRHFSA-N 426.519 4.283 5 50 IIBA CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@H](c2ccccc2)C1 253419628 SIMOXSHCQWUBSG-PKOBYXMFSA-N 445.903 4.381 5 50 IIBA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 1058814 ABSVSWZCMAFGEH-UHFFFAOYSA-N 439.428 4.305 5 50 IIBA O=C(COc1ccccc1Br)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 957923 YAUMWVOIWHJGMW-UHFFFAOYSA-N 434.271 4.498 5 50 IIBA O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 8666158 OFOGKCYSAVPKFA-UHFFFAOYSA-N 426.325 4.343 5 50 IIBA O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 9041932 DNYBLWRQMSTERA-UHFFFAOYSA-N 448.548 4.181 5 50 IIBA COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c([N+](=O)[O-])c1 6166130 YNZUITXYNFUCLK-NSHDSACASA-N 444.538 4.464 5 50 IIBA COc1ccc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1 13643275 YXNQSGMMLRTURE-UHFFFAOYSA-N 430.873 4.445 5 50 IIBA Cc1cc2sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc2cc1Cl 9892782 TXQFRIFIODKEOB-UHFFFAOYSA-N 432.889 4.255 5 50 IIBA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 2912529 HKUCUHIVGPPTPK-GOSISDBHSA-N 439.453 4.181 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] 13946308 SQIVYJNJUXZNEH-OAHLLOKOSA-N 442.541 4.499 5 50 IIBA Cc1cc(Oc2cc(N3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 226739121 HCVVJGLGZKTONX-YRXWBPOGSA-N 428.828 4.016 5 50 IIBA COc1ccc([N+](=O)[O-])c(COC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1 1875264265 ZJSUNDWSHBSJEU-UHFFFAOYSA-N 436.449 4.270 5 50 IIBA Cc1ccccc1N[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 2688214 FPMMXCSCQRIUHN-OAHLLOKOSA-N 447.662 4.350 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl 226978871 ZQCIRMREFLSTAI-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] 1109090 PPMNVWHARLAHOC-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 1127322 RPNLFKNXVPIOPD-VGOFMYFVSA-N 431.514 4.057 5 50 IIBA CC(=O)Nc1ccc(Nc2nc(C)nc(Nc3ccc(NC(C)=O)cc3)c2[N+](=O)[O-])cc1 15658837 MRMPXTAQTIIOHX-UHFFFAOYSA-N 435.444 4.097 5 50 IIBA O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 226897742 LXLYGQMNQNVYNM-XIXAVDCQSA-N 443.459 4.096 5 50 IIBA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 229879717 WKNBXXKEUJIMDM-YTFSRNRJSA-N 443.459 4.263 5 50 IIBA CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 1006715 ITHWFFSNSYYNAW-SFHVURJKSA-N 443.872 4.266 5 50 IIBA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 1131386 WMEYHKJCGAXQRH-KRWDZBQOSA-N 448.460 4.426 5 50 IIBA COc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 8741847 QYBMHOHOBFFIIK-HNNXBMFYSA-N 441.387 4.064 5 50 IIBA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc4c23)C1 2799392 SALRYVCSPQNSFC-ZDUSSCGKSA-N 439.545 4.228 5 50 IIBA O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 11461779 HSJGPGOYSSDELF-UHFFFAOYSA-N 444.702 4.283 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] 13946307 SQIVYJNJUXZNEH-HNNXBMFYSA-N 442.541 4.499 5 50 IIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2ccccc2c1 8647890 INQSJOYIPOCWSG-UHFFFAOYSA-N 439.415 4.157 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] 16448030 QAUNIUGXRKAIOD-AWEZNQCLSA-N 428.514 4.109 5 50 IIBA O=C(Nc1ccc(I)cn1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 16447954 VJXJSSABDRTWEY-UHFFFAOYSA-N 435.177 4.107 5 50 IIBA CCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCC)c(=O)c4ccc(c1=O)c2c34 86032324 QGDZMDFMUJURJD-UHFFFAOYSA-N 434.536 4.226 5 50 IIBA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 8682404 RHBSIRIKLCIAGO-UHFFFAOYSA-N 448.479 4.166 5 50 IIBA COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1 16426000 RWJAZTFSPQOHTM-UHFFFAOYSA-N 443.463 4.471 5 50 IIBA C[C@@H](Oc1ccc(Br)cc1F)C(=O)NCCSc1ccc([N+](=O)[O-])cc1 1857800593 IQYGQERQQVMQHM-LLVKDONJSA-N 443.294 4.172 5 50 IIBA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12855430 WNBIQMSCYOBYGS-UHFFFAOYSA-N 429.782 4.356 5 50 IIBA O=C(Oc1cccc(NC(=O)c2ccc(Br)o2)c1)c1ccc([N+](=O)[O-])cc1 1165753 TXMBGQGFOLLJHO-UHFFFAOYSA-N 431.198 4.422 5 50 IIBA O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2672879 ZUHJDRDHXVBZSI-CQSZACIVSA-N 433.635 4.041 5 50 IIBA O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1nccs1 2846994 YWQYXWHTGKLTCZ-UHFFFAOYSA-N 438.494 4.030 5 50 IIBA CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 1068465 ASRHYFJFSRTYQP-UHFFFAOYSA-N 431.452 4.460 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc1Br 1171880 AJTGVELJOJLSKK-UHFFFAOYSA-N 442.266 4.022 5 50 IIBA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2[N+](=O)[O-])o1 12860877 MSPFLTRCSGNDDK-UHFFFAOYSA-N 425.510 4.428 5 50 IIBA CC(=O)n1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c(-c2ccccc2)n1 726045 SBMAFTKNHUYVAK-NVMNQCDNSA-N 436.811 4.116 5 50 IIBA O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc([N+](=O)[O-])cc1 100971988 YUXFRWDIODLSSG-NRFANRHFSA-N 438.447 4.495 5 50 IIBA O=[N+]([O-])c1cn(C23CC4CC(CC(C4)C2)C3)nc1-c1nnn(C23CC4CC(CC(C4)C2)C3)n1 20602152 OTQZJZWQQGQYDM-UHFFFAOYSA-N 449.559 4.295 5 50 IIBA O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N[C@@H]1CCCC[C@H]1CO 170615829 MSLCNELWDMHHQK-XJKSGUPXSA-N 439.921 4.012 5 50 IIBA COc1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1 1134051 XQFQJAVJSDFHSK-UHFFFAOYSA-N 435.436 4.425 5 50 IIBA CCCCN1C(=O)N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O 245326442 KCDHUFGJZNDAAC-CVDCTZTESA-N 436.468 4.034 5 50 IIBA CCCCc1nc(CNC[C@@H]2C[N@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 248023588 KNCHRXYDRLOVEW-IBVKSMDESA-N 437.699 4.420 5 50 IIBA Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cccc1[N+](=O)[O-] 2848025 BBDXZZCQFHWTOZ-UHFFFAOYSA-N 440.506 4.344 5 50 IIBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 8781115 OWXBJAPOSQSWAO-UHFFFAOYSA-N 426.860 4.174 5 50 IIBA in-vivo COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 16227075 RVCJBZZGJYSZTP-UHFFFAOYSA-N 437.477 4.309 5 50 IIBA CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1[N+](=O)[O-] 12413680 PCMOBVZOSYXOLP-UHFFFAOYSA-N 429.454 4.088 5 50 IIBA O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(I)cc1 1117355 JGYSBUTWKGTFRU-UHFFFAOYSA-N 444.184 4.153 5 50 IIBA CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 2785203 SDURSGHJSODHDZ-HXUWFJFHSA-N 438.509 4.457 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1 4558633 UDOCOHNGHFFCJM-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA O=c1[nH]c(/C=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[nH]1 9234957 SCZRPYDMSXQHON-GQCTYLIASA-N 434.235 4.028 5 50 IIBA O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Nc1ccc2c(c1)OCCO2 12273680 AQCKPUWWCFCXRK-UHFFFAOYSA-N 429.479 4.220 5 50 IIBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1 12656359 SLCONXPRTCJBKZ-BKUYFWCQSA-N 445.431 4.011 5 50 IIBA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 1147162 RBQUXTZAZRXMCD-UHFFFAOYSA-N 448.431 4.204 5 50 IIBA CCOC(=O)c1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CCCC2 2856383 QLYNRGMBKGPNCZ-UHFFFAOYSA-N 447.538 4.147 5 50 IIBA C[C@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 9089976 IULSYJQDRHKHEI-HNNXBMFYSA-N 445.928 4.301 5 50 IIBA O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 4143317 NNTXDQLHFQMGDH-UHFFFAOYSA-N 440.887 4.416 5 50 IIBA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1 1156320 FZHKVBHAPROUJU-UHFFFAOYSA-N 435.299 4.348 5 50 IIBA COC(=O)c1c(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)sc(C)c1C 2795529 CXMZTQOXUWHFKS-UHFFFAOYSA-N 442.497 4.174 5 50 IIBA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cccc1[N+](=O)[O-] 2847914 AUUFLQDEIOFWJK-UHFFFAOYSA-N 433.449 4.233 5 50 IIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1 8443042 KTPSIWYLPUQKMQ-UHFFFAOYSA-N 432.814 4.037 5 50 IIBA CCCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2 2825429 APQGFTUMQHXSDX-HXUWFJFHSA-N 437.481 4.393 5 50 IIBA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1cccc([N+](=O)[O-])c1 2793369 SKXFMWZZYHGADY-UHFFFAOYSA-N 432.408 4.384 5 50 IIBA O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Cl)c1ccc(Cl)cc1[N+](=O)[O-] 2999288 WPXDYAJCMMWTAL-UHFFFAOYSA-N 441.292 4.129 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1 4558635 KVPHUZMWQRXQBC-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA Cn1cc(-c2nnc(NCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)o2)cn1 170607125 XTHNPORVWBLEKU-UHFFFAOYSA-N 426.820 4.436 5 50 IIBA O=C(Nc1nccs1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1 2909609 HPELKXLXQUADAM-UHFFFAOYSA-N 444.428 4.257 5 50 IIBA COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccn1 100556864 OMXIWDWUCQIVHK-MKMNVTDBSA-N 448.347 4.162 5 50 IIBA O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 4175788 XEMPOCOPMNXLKM-UHFFFAOYSA-N 432.432 4.407 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-] 13946313 AEUBPJAIDFEXFD-UHFFFAOYSA-N 442.266 4.022 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 3004633 WLCTWKDQOYGGBD-UHFFFAOYSA-N 444.428 4.257 5 50 IIBA CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1 8687543 XJUXYILCLZMMAU-BKUYFWCQSA-N 426.469 4.352 5 50 IIBA CC(=O)Nc1cccc(O[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 1480466 GQWJNMYVIKJELY-INIZCTEOSA-N 446.674 4.058 5 50 IIBA O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8816325 IHVVEHMXXTVUFA-UHFFFAOYSA-N 428.920 4.201 5 50 IIBA O=C(NCc1nc(-c2ccccc2)n[nH]1)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 735574704 YTSPUGAFPWGSAY-UHFFFAOYSA-N 430.424 4.494 5 50 IIBA CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 8952297 SCVIXLFEOYCYEQ-SFQUDFHCSA-N 446.301 4.043 5 50 IIBA O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1 1112203 HPEOMUVHZQTJRJ-UHFFFAOYSA-N 439.475 4.167 5 50 IIBA CC(=O)Nc1cccc(NC(=O)COc2ccc(SC(F)(F)F)cc2[N+](=O)[O-])c1 2685293 NVBGSDSILHJHMK-UHFFFAOYSA-N 429.376 4.183 5 50 IIBA C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1 467754666 PGXKLIAJEGTUGL-VPFQVGRTSA-N 440.490 4.361 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2cc(N3CCCC3)c([N+](=O)[O-])cc2C)cc1Cl 8856664 KIEDDPXPUUXFOO-UHFFFAOYSA-N 448.932 4.292 5 50 IIBA Cc1cccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 2688205 CKOLAAGLNSURKZ-OAHLLOKOSA-N 447.662 4.350 5 50 IIBA O=[N+]([O-])c1cccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 2851587 WRHHKDQHLIQDHN-UHFFFAOYSA-N 443.357 4.344 5 50 IIBA Cc1c(C(=O)Nc2ccc(OCCn3ccnc3)cc2)cc(Br)cc1[N+](=O)[O-] 2325737717 NHVGOKJDYPFPAF-UHFFFAOYSA-N 445.273 4.194 5 50 IIBA O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1 853079 XYIZGBOCXAOLSJ-UHFFFAOYSA-N 443.047 4.160 5 50 IIBA O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccc(Cl)c1 9242640 IRZLEEIVPSLFJI-UHFFFAOYSA-N 434.839 4.264 5 50 IIBA CCCCOc1ccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1 13322653 YXQQSAZFYQGMHF-UHFFFAOYSA-N 442.516 4.132 5 50 IIBA COc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c1 1875389550 SFGUIRCNXKQNHQ-UHFFFAOYSA-N 442.453 4.048 5 50 IIBA C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 6717041 LVWMWYCDQNZFKV-INIZCTEOSA-N 436.745 4.175 5 50 IIBA O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2672878 ZUHJDRDHXVBZSI-AWEZNQCLSA-N 433.635 4.041 5 50 IIBA COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)c2ccccc2OC)s1 9319534 VRSZEHWZEKAUKF-UHFFFAOYSA-N 432.483 4.008 5 50 IIBA COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 35191134 XJPSTEVIZNBTQY-KGENOOAVSA-N 449.463 4.159 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 4090952 KWVLISOXGZDJOP-XVNBXDOJSA-N 426.281 4.437 5 50 IIBA COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8916675 IQCKFJVMUHLCFJ-UHFFFAOYSA-N 443.809 4.238 5 50 IIBA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1 16265676 NGGNLBFPQSCMOZ-WOJGMQOQSA-N 437.383 4.095 5 50 IIBA CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)N(C)C1=S 2818734 PCTYUKYBNMYKLK-BOPFTXTBSA-N 431.901 4.247 5 50 IIBA Cc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Br)c1 940928 YQTRHZBKXHRGIR-UHFFFAOYSA-N 428.695 4.446 5 50 IIBA Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)[C@H](C)C2)c(F)cc1[N+](=O)[O-] 22497019 UFTRISPFERXRPG-LLVKDONJSA-N 427.810 4.325 5 50 IIBA O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc([N+](=O)[O-])cc1 100971990 YUXFRWDIODLSSG-OAQYLSRUSA-N 438.447 4.495 5 50 IIBA Cc1nn(Cc2cccc(-c3nc4c5c(C)c(C)sc5ncn4n3)c2)c(C)c1[N+](=O)[O-] 2808766 HPHXEIHUWQCOFP-UHFFFAOYSA-N 433.497 4.393 5 50 IIBA COc1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)ccc1OC(F)F 2796566 MVBMKTRWBYIDAC-UHFFFAOYSA-N 446.410 4.319 5 50 IIBA Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9601754 KWMALNPZXNXJQP-UHFFFAOYSA-N 430.508 4.478 5 50 IIBA CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)CC1 170602562 XCQADDVVBHYXBM-MGPUTAFESA-N 443.466 4.045 5 50 IIBA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O 6491949 KFNDRVPYEDYCCB-OVCLIPMQSA-N 436.829 4.108 5 50 IIBA O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907500 MLQCMVJIOMKVDL-UHFFFAOYSA-N 428.452 4.099 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137802080 CLIMOTQQSMRZOD-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCOc1cccc([N+](=O)[O-])c1 8750428 MEFXHQJRKLHJPW-UHFFFAOYSA-N 445.475 4.249 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1 16346138 LNRGUHZIHWSTQF-UHFFFAOYSA-N 436.493 4.342 5 50 IIBA CCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCC 38791427 IQYIEYGHUQSRSF-HXUWFJFHSA-O 426.555 4.389 5 50 IIBA O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 8666209 YPSHUGXUGWKYQI-UHFFFAOYSA-N 426.325 4.343 5 50 IIBA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 1160574 UKIBGHQMOLQGQA-HSZRJFAPSA-N 436.851 4.256 5 50 IIBA CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CC(C)(C)NC2(C)C 9639827 DWGSXNATVAGHKZ-UHFFFAOYSA-N 437.543 4.306 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 16347021 KMXSRGJDZZZRTM-UHFFFAOYSA-N 425.272 4.264 5 50 IIBA O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc([N+](=O)[O-])c1 2985268 MBUXWMJYTZBKIT-UHFFFAOYSA-N 426.479 4.035 5 50 IIBA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cccc1[N+](=O)[O-] 15856531 LSSCZIVGKHNINS-UHFFFAOYSA-N 433.449 4.233 5 50 IIBA CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 2785205 SDURSGHJSODHDZ-FQEVSTJZSA-N 438.509 4.457 5 50 IIBA Cc1ccc(Sc2cc(NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)cc1 2805275 DXWNGNDHSAGTBR-AWEZNQCLSA-N 441.469 4.434 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC 15822750 USURBTMIQCHXSP-UHFFFAOYSA-N 430.269 4.046 5 50 IIBA COc1ccc2cc(-c3c4cnn(C)c4nc4c3oc3cc(O)cc(O)c34)c(O)nc2c1 409415709 ZKDDLSBSIYVXNU-UHFFFAOYSA-N 428.404 4.208 5 50 IIBA biogenic Cc1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)c([N+](=O)[O-])c1 20028328 VKUIHQYHTJXSRP-UHFFFAOYSA-N 435.480 4.033 5 50 IIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc2[N+](=O)[O-])n1 9066409 UGPUNMJZMGHUQG-UHFFFAOYSA-N 439.903 4.013 5 50 IIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 854557 PDYMQNRBMOXZRL-UHFFFAOYSA-N 445.884 4.082 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 226975383 NFJLOKYKERBPCB-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA O=C(CCSc1ccc([N+](=O)[O-])cc1)Oc1ccc(I)cc1 1132860 HNWKZUSOGPUKOB-UHFFFAOYSA-N 429.235 4.287 5 50 IIBA COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 16424827 BKTBDJRLWHPLPO-UHFFFAOYSA-N 429.436 4.163 5 50 IIBA CCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)cc1 13471115 CDQQLAARIVKJQV-ACCUITESSA-N 431.404 4.234 5 50 IIBA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccccc1N1CCCC1 1133277 LIBNYDRRMHHJHL-CSKARUKUSA-N 430.917 4.375 5 50 IIBA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 2979928 ROROBXIUVSSHHH-JLHYYAGUSA-N 431.404 4.197 5 50 IIBA CCCCc1nc2ccccc2n2c(-c3ccc(OC)cc3)c3c(=O)n(C)c(=O)n(C)c3c12 3644441 KRBDWWOUZSJWTF-UHFFFAOYSA-N 442.519 4.056 5 50 IIBA COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1cccc(I)c1 16213588 SHXMUTLCVDRYNP-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(I)ccc1Cl 15821936 BJAVASNZHDFJHV-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA O=C(c1cccc2c(=O)c3ccccc3[nH]c12)N1CCC(O)(c2ccccc2Cl)CC1 772654991 FGVQPKOSBRBVNB-UHFFFAOYSA-N 432.907 4.459 5 50 IIBA CC[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 2790195 FZCNUOMUCXRGLW-GFCCVEGCSA-N 449.496 4.267 5 50 IIBA O=C(Cc1ccccc1)NCC(=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 2871636 OTISZTFPKNUTCS-UHFFFAOYSA-N 436.489 4.148 5 50 IIBA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] 2983921 ALLCSNBJHHIGKA-UHFFFAOYSA-N 439.251 4.355 5 50 IIBA Cc1ccc(S(=O)(=O)N(C)c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 6245597 DIDKEJXJCTWKSL-UHFFFAOYSA-N 442.453 4.380 5 50 IIBA O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 6460804 DGVSGBMCLLISAK-MTJSOVHGSA-N 447.447 4.083 5 50 IIBA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9906336 RVEIKZDYDRTELJ-UHFFFAOYSA-N 443.463 4.227 5 50 IIBA Cc1cc(C)cc(Oc2cc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1 2771902 PQZNYMVTRKIIMI-UHFFFAOYSA-N 439.428 4.364 5 50 IIBA Cc1nc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1I 2879870 QSSAHXKCEDJESW-UHFFFAOYSA-N 449.204 4.415 5 50 IIBA COC(=O)c1ccc(O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)C(C)(C)C)cc1 25692874 GXWKQGYQOFRBFK-QGZVFWFLSA-N 448.859 4.036 5 50 IIBA O=[N+]([O-])c1cccc(NS(=O)(=O)c2cc(Br)ccc2Cl)c1Cl 225396014 ZHESTHHHYDJXQE-UHFFFAOYSA-N 426.075 4.465 5 50 IIBA O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 1136346 KOGJONFNONBDGJ-UHFFFAOYSA-N 436.807 4.406 5 50 IIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC(F)F)cc1 20214596 ZFJPTSXNDGIRHO-UHFFFAOYSA-N 449.439 4.205 5 50 IIBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC(F)F)cc1 20214708 UPSCFIBNSZSFRR-UHFFFAOYSA-N 449.439 4.205 5 50 IIBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N(CC)CC)cc1 22257940 LVQODNMJQSIOJJ-OQKWZONESA-N 439.512 4.413 5 50 IIBA CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c([N+](=O)[O-])c1 16400441 NVXKRNYFWKPPAT-UHFFFAOYSA-N 433.214 4.115 5 50 IIBA O=[N+]([O-])c1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)o2)c1 1131855 ACIOLPCBUGCVHD-UHFFFAOYSA-N 427.482 4.463 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1Br 14770562 POVNNAUSDNUCAK-UHFFFAOYSA-N 438.303 4.191 5 50 IIBA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 1172131 CIEDNFNWISVFAR-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] 1173523 WCIGAQFHVTWTCR-UHFFFAOYSA-N 434.477 4.282 5 50 IIBA aggregator O=C(Nc1ccc(OC(F)F)c(C(F)(F)F)c1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 170619141 VBGJOHHRZOVFJB-UHFFFAOYSA-N 443.288 4.048 5 50 IIBA O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1 777963 FLXQCYPMLDYAIY-CQSZACIVSA-N 447.731 4.008 5 50 IIBA O=C(OCc1ccc(Cl)cc1)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1136560 OTBKUJOWAZSKTG-UHFFFAOYSA-N 436.807 4.406 5 50 IIBA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-] 2245105 SCIQSOCHFBVBIJ-UHFFFAOYSA-N 439.251 4.355 5 50 IIBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8441364 VZHKXUAVWWROAB-UHFFFAOYSA-N 449.286 4.447 5 50 IIBA O=C(Nc1ccc(Cl)cc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 22340829 FNEZOSSOIDEWIE-HXUWFJFHSA-N 449.850 4.094 5 50 IIBA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 2677605 XJPSTEVIZNBTQY-STZFKDTASA-N 449.463 4.159 5 50 IIBA Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1 96022855 DDRYJHAHZZJWLV-UHFFFAOYSA-N 443.397 4.064 5 50 IIBA Cc1nn(Cc2cccc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c2)c(C)c1[N+](=O)[O-] 2115166 DDIUNLDIVVPCKE-UHFFFAOYSA-N 440.328 4.404 5 50 IIBA CCOC(=O)c1c(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)sc(C)c1C 2745011 SNZNNWKDNUWJEH-UHFFFAOYSA-N 446.485 4.157 5 50 IIBA COC(=O)NC(=S)Nc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 5318648 GGUNTXWFAPEIDC-UHFFFAOYSA-N 428.477 4.379 5 50 IIBA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C 1159133 YUWCBXJBWVRDOF-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 8765788 KZDUBDRAZZSFRJ-UHFFFAOYSA-N 444.465 4.374 5 50 IIBA O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1c1ccccc1 8814846 PQZSVUDTJJTAAD-XXBNENTESA-N 434.452 4.010 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1[N+](=O)[O-] 1408495 LKRMTQZRYNUHOI-UHFFFAOYSA-N 448.932 4.374 5 50 IIBA CC(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 3877478 GWQXNPMXSAJYLH-UHFFFAOYSA-N 440.304 4.216 5 50 IIBA biogenic O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 55539468 SKOKAPJJKDZHSP-UHFFFAOYSA-N 427.464 4.213 5 50 IIBA Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1F 2764049 YMVCKOCTUIVISU-UHFFFAOYSA-N 433.237 4.302 5 50 IIBA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1[N+](=O)[O-] 95483165 OWNDZZWBAJLOHP-UHFFFAOYSA-N 434.471 4.308 5 50 IIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccccc1[N+](=O)[O-] 137793062 ARBNQJAWRMSWEV-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 16385222 UMLGDCZDRAKHRU-UHFFFAOYSA-N 444.702 4.283 5 50 IIBA O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 13601160 DNWUZVUJDYGLCL-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1 467754658 PGXKLIAJEGTUGL-HINPNIDDSA-N 440.490 4.361 5 50 IIBA O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 16400962 CKAUGEYJURFKCN-UHFFFAOYSA-N 436.493 4.181 5 50 IIBA Cn1nc([N+](=O)[O-])cc1-c1nc(-c2cnc(Nc3ccc(F)c(F)c3)c(Cl)c2)no1 1875259481 WUVDCPBODXWIIN-UHFFFAOYSA-N 433.762 4.116 5 50 IIBA Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cccc1[N+](=O)[O-] 1171553 QKTGUKOPOYRKKD-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c([N+](=O)[O-])c1 6166127 YNZUITXYNFUCLK-LLVKDONJSA-N 444.538 4.464 5 50 IIBA Cc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1[N+](=O)[O-] 9404593 OOZMKUBJWFGMQF-MRXNPFEDSA-N 443.344 4.102 5 50 IIBA O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SC/C=C/c2ccccc2)s1 8916467 AKHMYTJUCISVBX-RMKNXTFCSA-N 428.495 4.269 5 50 IIBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9601716 VGDUPHRTVPUMKD-UHFFFAOYSA-N 448.498 4.351 5 50 IIBA Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C 840684 CZVQMMFDBCYQPF-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1nnnn1C1CCCCC1 3002788 NGOLLKOPZSGSTR-UHFFFAOYSA-N 442.324 4.005 5 50 IIBA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 9304867 TXMHROLYZZUTSY-CQSZACIVSA-N 441.513 4.157 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-] 2850488 DCASAJHKWBVVMV-UHFFFAOYSA-N 442.541 4.357 5 50 IIBA aggregator Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]1c1ccc(F)cc1 238900291 IOVYATFMQVVEGT-FKBYEOEOSA-N 447.422 4.093 5 50 IIBA COc1ccc(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1[N+](=O)[O-] 16974477 YCBNXWLRHOLWMY-CSKARUKUSA-N 428.495 4.399 5 50 IIBA COC(=O)c1c(NC(=O)CCCn2cc([N+](=O)[O-])cn2)sc2c1CC[C@H](C(C)(C)C)C2 1423436 CPTGDNQZPZEXJB-ZDUSSCGKSA-N 448.545 4.209 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-] 2983841 AMCHCCUHIWJCQB-UHFFFAOYSA-N 428.495 4.244 5 50 IIBA O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1 777964 FLXQCYPMLDYAIY-AWEZNQCLSA-N 447.731 4.008 5 50 IIBA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccc([N+](=O)[O-])cc1 2998073 CODSALCHPMUMQF-UHFFFAOYSA-N 435.299 4.348 5 50 IIBA CC(C)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc3cccc(c23)C1=O 6190518 GVSXCABKYYIVEL-HXUWFJFHSA-N 431.448 4.397 5 50 IIBA O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 8666721 AHERGBQTUAODOW-UHFFFAOYSA-N 426.325 4.343 5 50 IIBA COC(=O)c1ccc(O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)C(C)(C)C)cc1 25692879 GXWKQGYQOFRBFK-KRWDZBQOSA-N 448.859 4.036 5 50 IIBA CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 230215608 OLHCGTZQPAEAEX-BMGDILEWSA-N 442.434 4.187 5 50 IIBA CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 876300 OZWQCCSAZVYNSH-UHFFFAOYSA-N 447.904 4.169 5 50 IIBA CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1[N+](=O)[O-] 2881978 DPBRTGRWRJZXJX-UHFFFAOYSA-N 429.454 4.387 5 50 IIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1 13372149 BDSRAFTXYYECLL-UHFFFAOYSA-N 437.905 4.112 5 50 IIBA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 1131388 WMEYHKJCGAXQRH-QGZVFWFLSA-N 448.460 4.426 5 50 IIBA O=C(Oc1ccc(Br)cc1Br)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2860092 WJPLMRIKZJUJNY-UHFFFAOYSA-N 446.007 4.247 5 50 IIBA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 1175514 QOTSTPUDCNBJCM-UHFFFAOYSA-N 446.492 4.018 5 50 IIBA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C 2886206 BXGNYIMMRLMTNT-UHFFFAOYSA-N 448.886 4.173 5 50 IIBA Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 1513297 PBIKKSBKDIMFRS-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1 1070391 CKWXPBKASWKKTL-UHFFFAOYSA-N 427.438 4.178 5 50 IIBA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 1139131 QWHAFAGDOUHLCU-UHFFFAOYSA-N 439.921 4.311 5 50 IIBA O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(C(F)(F)F)c1 4035893 AOTYXZVEOOZJTN-UHFFFAOYSA-N 437.827 4.048 5 50 IIBA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc([N+](=O)[O-])c1 12861305 JKUPZGSOUBYPOO-UHFFFAOYSA-N 434.471 4.308 5 50 IIBA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 1176269 PIJJWPUWYLKBTB-UHFFFAOYSA-N 437.843 4.308 5 50 IIBA C[C@@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 95099915 LVWMWYCDQNZFKV-MRXNPFEDSA-N 436.745 4.175 5 50 IIBA O=c1c2ccc3c(=O)n(C4CCCCC4)c(=O)c4ccc(c(=O)n1C1CCCCC1)c2c34 4258060 XWDVNWORIROXKG-UHFFFAOYSA-N 430.504 4.076 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc(OC)c3)cc12 19800456 MEJMLLQXNCKPQD-UHFFFAOYSA-N 445.431 4.326 5 50 IIBA O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 8916841 NOEVZNFKBJNRGE-UHFFFAOYSA-N 448.498 4.351 5 50 IIBA COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Oc2nc(C)cs2)c(F)c1 328596174 VWRDXIZNCMUOBR-UHFFFAOYSA-N 439.446 4.101 5 50 IIBA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 9304866 TXMHROLYZZUTSY-AWEZNQCLSA-N 441.513 4.157 5 50 IIBA O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 230047468 LXLYGQMNQNVYNM-RBODFLQRSA-N 443.459 4.096 5 50 IIBA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 1155158 IHJGGLLRDNYFSI-UHFFFAOYSA-N 441.465 4.047 5 50 IIBA CCOc1cc(C(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc(OCC)c1OCC 959496 BPWKMMMISLBJIW-ZHACJKMWSA-N 431.441 4.358 5 50 IIBA Cc1cc(OC(=O)CCNC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 2999732 KIUCFPPWEMCSCJ-UHFFFAOYSA-N 431.444 4.477 5 50 IIBA CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@@]2(O)C(F)(F)F)cc1 12381670 LEFDTQXONIFQQI-HXUWFJFHSA-N 435.402 4.393 5 50 IIBA O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 9601739 PBQINSVAPFCUIF-DHZHZOJOSA-N 432.480 4.162 5 50 IIBA O=C(Nc1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 2511878 WURXLNJHMAINBG-UHFFFAOYSA-N 428.404 4.252 5 50 IIBA Nc1cc2oc3cc(=O)c(-c4ccc(O)cc4O)cc-3nc2cc1-c1ccc(O)cc1O 13346907 ABNVFGQXCGFSFH-UHFFFAOYSA-N 428.400 4.031 5 50 IIBA aggregator,in-vitro Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccco3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 12461815 UONVEOMOPWCALX-NTEUORMPSA-N 441.421 4.154 5 50 IIBA O=C(OCc1csc(-c2cccc([N+](=O)[O-])c2)n1)c1cnnn1-c1ccccc1Cl 1875328313 KWJFVIKUEMNCSG-UHFFFAOYSA-N 441.856 4.309 5 50 IIBA O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 3039669 LOSLVKGYZICTMX-AWEZNQCLSA-N 433.635 4.041 5 50 IIBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 8454078 KTLIFAHNNQIVNX-UHFFFAOYSA-N 426.860 4.174 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br 881816 VQZRNIPMHGNHGW-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N=C(S)N1C[C@H]1CCCO1 20602293 YSIDDMIHKPDUDK-BPKVKKHESA-N 433.873 4.156 5 50 IIBA COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)COc1c(C)cc(Br)cc1C 955067 WUECRLPAWHMRPC-VOTSOKGWSA-N 436.258 4.306 5 50 IIBA O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1 2844396 WGYPODKXBQWQBZ-UHFFFAOYSA-N 425.462 4.067 5 50 IIBA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)S1 16213795 DJCDETDGLNTVTO-NVNXTCNLSA-N 434.271 4.075 5 50 IIBA O=C1[C@H]2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 137918990 XXNWPIAJAWISGN-PWRODBHTSA-N 449.850 4.299 5 50 IIBA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1121653 ILMJJJQEWWUTPI-ONNFQVAWSA-N 446.916 4.369 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)cc1Br 1173601 WFJMYIKPZGJJQT-UHFFFAOYSA-N 442.266 4.022 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 2856213 ODINHKFAMFSRGB-UHFFFAOYSA-N 439.493 4.122 5 50 IIBA O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 2881897 QFGFYTSOVKFDQJ-UHFFFAOYSA-N 435.823 4.102 5 50 IIBA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 1158668 HMJFXRRBTVALCJ-GOSISDBHSA-N 430.917 4.297 5 50 IIBA CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])cc2F)CC1 15724159 TWGVAQHGOUQUKR-UHFFFAOYSA-N 444.482 4.072 5 50 IIBA O=C(NCc1ccccc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845308 IWSJMHUFSAANET-UHFFFAOYSA-N 441.369 4.253 5 50 IIBA O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 2886194 VWLKHAWXHNLQAQ-UHFFFAOYSA-N 435.823 4.102 5 50 IIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 1195910 PHRUKLPLCIOPDJ-UHFFFAOYSA-N 449.847 4.440 5 50 IIBA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 2848219 BJBNPHZKWBOPBI-UHFFFAOYSA-N 432.461 4.025 5 50 IIBA O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12 9113410 PERFJDOKROCXLS-MTJSOVHGSA-N 447.447 4.083 5 50 IIBA Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(F)c1 1196346 ICCOXIGUOTVWKC-UHFFFAOYSA-N 429.429 4.095 5 50 IIBA COc1cc2ncc([N+](=O)[O-])c(N3CCc4cccc(Br)c4C3)c2cc1OC 2325862560 ZCYYEQASDBEMTF-UHFFFAOYSA-N 444.285 4.485 5 50 IIBA CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 683663 USRRHHXTKQAOQG-ZDUSSCGKSA-N 436.247 4.027 5 50 IIBA CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccc(OC)cc1 8834546 KGVOMHRXTFUEGV-UHFFFAOYSA-N 427.508 4.346 5 50 IIBA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br 14009776 DYLNADINSICEBC-UHFFFAOYSA-N 428.695 4.066 5 50 IIBA O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(I)cc1 1133717 GZIRWTUTKGXNED-UHFFFAOYSA-N 425.225 4.109 5 50 IIBA O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 16213031 WWCVKIPZKQWGSL-UHFFFAOYSA-N 436.807 4.406 5 50 IIBA CS(=O)(=O)c1ccc(SCC(=O)Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 959449 JRUPSWYSKQCBOU-UHFFFAOYSA-N 443.502 4.363 5 50 IIBA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 1172966 CAXIOQWOSUYFGO-UHFFFAOYSA-N 446.492 4.072 5 50 IIBA O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2cccs2)nc1NCc1cccs1 9129621 NNZIERDOBKZZBG-UHFFFAOYSA-N 440.510 4.222 5 50 IIBA COc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 16425924 QECYLTWUCLPOHJ-UHFFFAOYSA-N 435.465 4.224 5 50 IIBA COCCNc1ccc(C(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1[N+](=O)[O-] 16474409 LFJFAPOUSLRDHI-UHFFFAOYSA-N 448.479 4.182 5 50 IIBA COC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 2826438 XPMYAGADOKXIKO-UHFFFAOYSA-N 436.464 4.401 5 50 IIBA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 2884799 FDPXBGJRNVWQSL-GFCCVEGCSA-N 431.514 4.167 5 50 IIBA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)c([N+](=O)[O-])c1 252508737 XSBCQNRQRXEJMI-QAPCUYQASA-N 430.302 4.114 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 16134021 FXRKALUPBVTLJQ-WGPCWMBMSA-N 435.480 4.394 5 50 IIBA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 13051508 IGGJXDPFPFCAQK-UHFFFAOYSA-N 433.449 4.233 5 50 IIBA Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 15723603 KTYFWVRGTHREOF-UHFFFAOYSA-N 431.920 4.408 5 50 IIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)Oc1ccccc1 13850103 XGDJXLTZMPYGHK-CQSZACIVSA-N 427.486 4.077 5 50 IIBA O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 239539258 AVYUXWLJBFZLIZ-IERDGZPVSA-N 442.903 4.215 5 50 IIBA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OCCOc1ccc([N+](=O)[O-])cc1 7017974 MZXFMYJZVRWRCX-PGMHBOJBSA-N 430.416 4.397 5 50 IIBA O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 13305035 SHVZXTNBDHDEIT-CQSZACIVSA-N 433.635 4.041 5 50 IIBA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C 1180685 IXOAWWZPWCIILO-UHFFFAOYSA-N 446.492 4.072 5 50 IIBA CC1CCN(c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1 8855106 KOZYODPQTOMYGY-UHFFFAOYSA-N 444.482 4.072 5 50 IIBA O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(Br)c3)sc2c1 170613685 GEHOBKZBIPKKLR-UHFFFAOYSA-N 448.707 4.421 5 50 IIBA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 2912530 HKUCUHIVGPPTPK-SFHVURJKSA-N 439.453 4.181 5 50 IIBA Cc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 9704501 GKMRVJKCNYKFSW-OAHLLOKOSA-N 425.388 4.364 5 50 IIBA O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 19644456 ZNZDFRDFBBMKFS-UHFFFAOYSA-N 446.463 4.050 5 50 IIBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-] 1110445 JQIZYTBTORKEAI-UHFFFAOYSA-N 428.448 4.386 5 50 IIBA O=C(NC(=S)Nc1cccc2ncccc12)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 16383848 MEDCHRBOXCZFEK-UHFFFAOYSA-N 435.509 4.260 5 50 IIBA Cc1cc(C)cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 871626 IPCVEPBTTXRNAV-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA Cc1ccc(CNC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C)cc2)cc1 1167356 GZWIMTYGUDJYOI-HAHDFKILSA-N 429.476 4.299 5 50 IIBA 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@@]45C)[C@H]3C[N@+]2(C)C1 1857526840 QAQMWKSLGAVJOT-SHZPFXEISA-N 444.680 4.031 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1[N+](=O)[O-] 1167855 MCWYDONNOHPNOL-UHFFFAOYSA-N 448.932 4.374 5 50 IIBA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2102994 YRTSYWDQUWZTFU-UHFFFAOYSA-N 447.810 4.409 5 50 IIBA Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 1137906 QZAFEOXPIOUJOO-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA Cc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C 1142696 KFSUOUDYRFZPDI-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1 203064757 MVGXHIWNOAUFLP-INIZCTEOSA-N 445.447 4.211 5 50 IIBA COc1ccc2cc(-c3c4cnn(C)c4nc4c3oc3cc(O)ccc34)c(=O)n(C)c2c1 253413186 UBUFGWFZUJCDOY-UHFFFAOYSA-N 426.432 4.101 5 50 IIBA biogenic O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCc2c(F)ccc(F)c2C1 444234539 HCXJZVLLZXOTHZ-UHFFFAOYSA-N 426.369 4.436 5 50 IIBA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2090844 SFSOSVAVJSRYFV-UHFFFAOYSA-N 431.382 4.254 5 50 IIBA O=C(c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)N1CCCc2ccccc21 2763367 QSEYULBELMJUAO-UHFFFAOYSA-N 441.285 4.195 5 50 IIBA Cc1cc(OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 634500 HEEOLYHTSQKMQD-MRXNPFEDSA-N 431.444 4.475 5 50 IIBA Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3F)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] 16266394 DTMYSFQWAVWTED-NSHDSACASA-N 427.810 4.325 5 50 IIBA COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1I 16194789 QXMRLLQFKIJHOQ-UHFFFAOYSA-N 432.601 4.114 5 50 IIBA CCn1c(SCn2nc(C)c([N+](=O)[O-])c2C)nnc1-c1cc(Br)cs1 2786160 XQUYDMSJZKAMPL-UHFFFAOYSA-N 443.352 4.260 5 50 IIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccc(Cl)cc1 9072520 KYRHCSXTWABGFO-UHFFFAOYSA-N 447.904 4.266 5 50 IIBA O=C(CCCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Cl 9202894 PISRKNRVBCQEFA-UHFFFAOYSA-N 439.251 4.437 5 50 IIBA O=C(c1cccc2c(Br)cccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9434713 PHXNMIIZWRQYLL-UHFFFAOYSA-N 440.297 4.473 5 50 IIBA NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 12860503 MRIVZCJUKQKELX-UHFFFAOYSA-N 442.541 4.267 5 50 IIBA O=C(Nc1ccccc1I)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 14429663 FBVZEGNBCXXHSE-UHFFFAOYSA-N 437.237 4.052 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 16134020 FXRKALUPBVTLJQ-CKNRVKLLSA-N 435.480 4.394 5 50 IIBA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 1166628 PLBDOWXYIGYAKJ-NVNXTCNLSA-N 436.829 4.108 5 50 IIBA Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2=O)cc1 999938 SAEHKRFIXVBZFN-UHFFFAOYSA-N 428.448 4.227 5 50 IIBA Cc1c(N(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 1176751 JPUPIEPRJVYPAV-UHFFFAOYSA-N 442.475 4.240 5 50 IIBA O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9721014 NADUSOWNUPZRMU-UHFFFAOYSA-N 430.508 4.098 5 50 IIBA O=C(c1cc([N+](=O)[O-])ccc1Br)N1CCC2(C=Cc3ccccc3O2)CC1 1438058116 ROGIREDERWUUHW-UHFFFAOYSA-N 429.270 4.438 5 50 IIBA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])sc2c1 9319392 IWBFSMFELABLPR-UHFFFAOYSA-N 446.510 4.292 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 16134019 LEEWAGAMSISGKO-HGSJELCMSA-N 435.480 4.394 5 50 IIBA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4c(C)cc(C)cc4n3c2=O)o1 1198526 MUSQBZCGUUZCET-JAIQZWGSSA-N 447.472 4.251 5 50 IIBA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc12 8871958 QPYGOEBGYUBNOK-UHFFFAOYSA-N 440.433 4.390 5 50 IIBA Cc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1 13482359 TWYIZGPYZAVPMR-UHFFFAOYSA-N 447.407 4.154 5 50 IIBA O=C(N[C@@H](Cc1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21 2244133 KVLRWXBYPKSBFY-NRFANRHFSA-N 432.432 4.129 5 50 IIBA in-vitro CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O 8383920 VJENEWYIPMWWFJ-OVCLIPMQSA-N 436.829 4.108 5 50 IIBA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1Br 849418 QPZUMCYHBDIZIA-UHFFFAOYSA-N 440.681 4.100 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(F)cc3)cc12 25623543 JEIOXHHSHTWXEG-UHFFFAOYSA-N 433.395 4.456 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 762989 VUVDZWMENFSMAM-CKGQKEJJSA-N 435.480 4.394 5 50 IIBA O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1 1109227 CDLVOEXVJYKSPY-UHFFFAOYSA-N 428.404 4.398 5 50 IIBA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cccc([N+](=O)[O-])c1 978570 VUAKFSQJMALFIR-UHFFFAOYSA-N 431.477 4.272 5 50 IIBA COc1ccc(C(=O)[C@H](Sc2nnnn2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 1030829 KOOXFCLZZGJCQN-OAQYLSRUSA-N 447.476 4.295 5 50 IIBA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccccc1[N+](=O)[O-] 3770766 FDBKKUAUNUMNGH-UHFFFAOYSA-N 434.433 4.235 5 50 IIBA COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3cccc([N+](=O)[O-])c3)cc12 4531351 LMRLWUCOULJJTN-UHFFFAOYSA-N 434.198 4.418 5 50 IIBA biogenic O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1Cl 227236877 UEIHFDSZPPKBMU-PCCBWWKXSA-N 449.850 4.299 5 50 IIBA Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c1[N+](=O)[O-] 2798109 YSZVAZMZUNLUQR-NSHDSACASA-N 425.518 4.107 5 50 IIBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(F)cc3)cc12 25576089 SSIDOVLCFBXGAC-UHFFFAOYSA-N 433.395 4.456 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(C)c(C(=O)OC(C)C)c2c1 4149961 RKNAIEPMZTWGNR-UHFFFAOYSA-N 432.454 4.324 5 50 IIBA O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1 1208579 QXHVPZAGPPDGIA-UHFFFAOYSA-N 447.790 4.217 5 50 IIBA Cc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] 2798034 ZFJNLIOCIULXJB-CYBMUJFWSA-N 439.545 4.260 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 16134016 LEEWAGAMSISGKO-VDMOOAJFSA-N 435.480 4.394 5 50 IIBA C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 9272172 UOSGPBIVRHWILZ-PQNGQFLHSA-N 429.432 4.036 5 50 IIBA COc1ccc(C(=O)N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1[N+](=O)[O-] 170606022 PXDOJINQWOYIDE-LLVKDONJSA-N 445.273 4.247 5 50 IIBA Cc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1[N+](=O)[O-] 1117296 AYWPKLLILXWLKM-UHFFFAOYSA-N 430.508 4.478 5 50 IIBA Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1 8398269 GWKHMUKJQXVVME-UHFFFAOYSA-N 439.493 4.046 5 50 IIBA O=C1[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229889021 ZVQDMUNZKRPRMG-PWRODBHTSA-N 449.850 4.299 5 50 IIBA N=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 16183021 HWBVCJOEXMJXTH-OVCLIPMQSA-N 434.271 4.075 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] 16448032 QAUNIUGXRKAIOD-CQSZACIVSA-N 428.514 4.109 5 50 IIBA Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 55529273 WBCRMRUTZWCLHI-UHFFFAOYSA-N 430.508 4.478 5 50 IIBA CCCCCC(=O)N[C@@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl 2702033 TWAOBNMCNROOSI-ZDUSSCGKSA-N 428.656 4.275 5 50 IIBA Cc1nn(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 96022858 RDAANHMJSBHMQE-UHFFFAOYSA-N 443.397 4.064 5 50 IIBA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 143595677 IYRZRYZMLBGFCS-YTFSRNRJSA-N 443.459 4.208 5 50 IIBA COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1Br 2979608 WYBKVTWVKPGMTG-UHFFFAOYSA-N 444.694 4.146 5 50 IIBA CC(C)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc3cccc(c23)C1=O 6135095 GVSXCABKYYIVEL-FQEVSTJZSA-N 431.448 4.397 5 50 IIBA C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 9301284 UOSGPBIVRHWILZ-YZUZCNPQSA-N 429.432 4.036 5 50 IIBA CCCCc1nc(CNC[C@@H]2C[N@@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 248023583 KNCHRXYDRLOVEW-FQRUVTKNSA-N 437.699 4.420 5 50 IIBA COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 1875363358 YWADFGBYFDDCIJ-UHFFFAOYSA-N 442.453 4.048 5 50 IIBA O=c1c2c3n(c4cc(N5CCCCC5)c([N+](=O)[O-])cc4c-2nn1-c1ccccc1)CCC3 3880763 LJEOJNCALJMGRI-UHFFFAOYSA-N 429.480 4.137 5 50 IIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 2860287 CZOPLGWHCRTSSA-FQEVSTJZSA-N 438.484 4.459 5 50 IIBA Cn1ncc2c(-c3cc4cc5c(cc4nc3O)OCO5)c3oc4cc(O)ccc4c3nc21 253623912 SPMFFHCIICPAPM-UHFFFAOYSA-N 426.388 4.223 5 50 IIBA biogenic CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1[N+](=O)[O-] 669892 BZRQVCTWACQFEE-UHFFFAOYSA-N 447.451 4.297 5 50 IIBA CC(C)(C)c1ccc(COn2c(=O)c(-c3cccc([N+](=O)[O-])c3)[n+]([O-])c3ccccc32)cc1 2316091 OQRNEUVVWCYCPR-UHFFFAOYSA-N 445.475 4.136 5 50 IIBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1C 1128543 FNAQCQUWEZYWHT-UHFFFAOYSA-N 439.493 4.194 5 50 IIBA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 9805651 KGFWQCRYNMUOSC-QGZVFWFLSA-N 436.497 4.417 5 50 IIBA O=C1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)C2(CCCCC2)O1 16400050 XPLQUCQVQUWREY-QGZVFWFLSA-N 437.452 4.052 5 50 IIBA O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cn2cc(Br)cn2)o1 2763551 VCKNXBUSBNTCTB-UHFFFAOYSA-N 425.626 4.101 5 50 IIBA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 1050568 WRZMYMRMKUBLBS-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)N(C)C1=S 1106995 FKFUMTZUVDTEQK-BOPFTXTBSA-N 431.901 4.247 5 50 IIBA O=C1N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1Cc1ccccc1F 9262366 FGWHPTFMQWZXIN-LPYMAVHISA-N 447.422 4.406 5 50 IIBA CS(=O)(=O)N(Cc1ccc([N+](=O)[O-])c(F)c1)c1ccc(Br)cc1Cl 253419019 HCBRIDKPJQOQPO-UHFFFAOYSA-N 437.674 4.116 5 50 IIBA CCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 3091854 SIAYZRXERMOICH-CYBMUJFWSA-N 441.768 4.274 5 50 IIBA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 9971739 YVWQZMCFQWJOSP-UHFFFAOYSA-N 437.949 4.057 5 50 IIBA O=C(Nc1cnn(Cc2ccccc2)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 12649940 RROGGTUOOSOTQX-UHFFFAOYSA-N 446.511 4.214 5 50 IIBA O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9601730 VTUQEOACXMWJDA-UHFFFAOYSA-N 430.508 4.212 5 50 IIBA Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1178161 AKSWXSCMXIZWJF-NRFANRHFSA-N 443.459 4.058 5 50 IIBA O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 1312111 NMMOWNWWACJJEB-UHFFFAOYSA-N 439.475 4.167 5 50 IIBA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1cccs1 136495414 OCTBGNLBMWPCNX-AABGKKOBSA-N 435.461 4.016 5 50 IIBA O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12 780153634 PIUVWQAQIJMMKZ-UHFFFAOYSA-N 435.430 4.048 5 50 IIBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 1113632 UJTLQYLHHYRPCE-UHFFFAOYSA-N 425.466 4.265 5 50 IIBA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 738401 HPXQTSURPVWHRK-UHFFFAOYSA-N 444.491 4.118 5 50 IIBA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1075300 BNAXTYLKDKEZGI-GOSISDBHSA-N 425.514 4.143 5 50 IIBA COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Cl 8986454 VBTUAMLOKIPKCU-UHFFFAOYSA-N 443.809 4.238 5 50 IIBA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 9805864 KGFWQCRYNMUOSC-KRWDZBQOSA-N 436.497 4.417 5 50 IIBA CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)o2)cc1 16293566 KOCWSGUSJREYPX-UHFFFAOYSA-N 428.470 4.158 5 50 IIBA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccccc1[N+](=O)[O-] 22023051 IBBPFABPUAVVBO-MGFDQVFCSA-N 435.480 4.394 5 50 IIBA COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 14137204 BPPNRUWHHFWQPF-UHFFFAOYSA-N 442.419 4.022 5 50 IIBA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Br)ccc12 16394058 ZOZXFLVQLURCTK-NSHDSACASA-N 447.241 4.178 5 50 IIBA CC1(C)[C@@H](OC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)[C@H]2CCO[C@H]21 170635004 OLHCGTZQPAEAEX-QGTPRVQTSA-N 442.434 4.187 5 50 IIBA COc1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c([N+](=O)[O-])c1 832916 BGSFHPVTBNPXBN-NHDPSOOVSA-N 447.472 4.251 5 50 IIBA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 1111321 FURDLPZJPJKDRG-UHFFFAOYSA-N 425.466 4.062 5 50 IIBA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 16447784 AIHXOURZVSOXLP-UHFFFAOYSA-N 434.290 4.063 5 50 IIBA COc1ccc([N+](=O)[O-])cc1N[C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 3137395 QGBRADVIEGYRPQ-MRXNPFEDSA-N 432.691 4.071 5 50 IIBA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)N1 1156553 UXPJHMAIYCHUJG-KRWDZBQOSA-N 435.267 4.477 5 50 IIBA O=C(Nc1ccc2nn(-c3cccc([N+](=O)[O-])c3)nc2c1)c1ccccc1Br 1217643 XXYHCDHIGCIBDQ-UHFFFAOYSA-N 438.241 4.344 5 50 IIBA O=C(COc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(Br)cc2)cs1 9088494 KLJJDVIXACENOU-UHFFFAOYSA-N 434.271 4.498 5 50 IIBA COc1ccc2c(c1)oc(=O)c1c(NC(C)=O)nc(-c3cccc(Br)c3)nc12 2875235 RKPCXEZYRXHBNB-UHFFFAOYSA-N 440.253 4.133 5 50 IIBA CCSc1nnc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)s1 2248756 PLLYOUKEOWNNRK-UHFFFAOYSA-N 428.451 4.151 5 50 IIBA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 245327397 PKIPREABKFBABA-DNVJHFABSA-N 443.459 4.263 5 50 IIBA CCc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2763629 JYVUAVUEMCRBKD-UHFFFAOYSA-N 429.274 4.417 5 50 IIBA Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O 8916400 IPCMIIXUZKVLAE-XKZIYDEJSA-N 443.484 4.253 5 50 IIBA O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCCc1ccccc1 1139520 DMJXPHPOYKTKTB-UHFFFAOYSA-N 449.532 4.439 5 50 IIBA CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1[N+](=O)[O-] 16400006 UTPNXUMPVNNOPC-UHFFFAOYSA-N 448.932 4.374 5 50 IIBA O=C(N[C@@H](NCc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 19626155 ONAZIRLNSOAXIR-OAHLLOKOSA-N 437.110 4.464 5 50 IIBA O=C(Nc1cccc(-c2cnco2)c1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O 241657613 PXSAIDFPZJJQJO-UHFFFAOYSA-N 425.788 4.047 5 50 IIBA C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1 467754661 PGXKLIAJEGTUGL-IFWHVWGDSA-N 440.490 4.361 5 50 IIBA COc1cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1-n1nc(C)cc1C 1117339 MCVNHMVWYYNWEF-UHFFFAOYSA-N 442.431 4.360 5 50 IIBA O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 16513370 NLZBFONSLXHNSQ-UHFFFAOYSA-N 431.857 4.301 5 50 IIBA