smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@@H]2C1 18208001 OWFNTBBKSTWTDP-FSPWUOQZSA-N 484.892 4.214 5 50 JIBA O=C(c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1 20045459 BGSLGYJVUAFQDY-UHFFFAOYSA-N 492.338 4.244 5 50 JIBA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229884270 OAHWDTQRGQNEJU-BHDDXSALSA-N 479.876 4.308 5 50 JIBA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2980561 QZXLBVOFRNGQKD-DEDYPNTBSA-N 484.873 4.360 5 50 JIBA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nn12 16162660 YTJDUAUGGOCOOF-UHFFFAOYSA-N 477.550 4.484 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)cc3)cs2)cc1[N+](=O)[O-] 3000142 QWBOIPYIGJQTEJ-UHFFFAOYSA-N 458.521 4.252 5 50 JIBA CCOc1cc(C=O)cc(I)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1162794 NJPFORWHXRZNGF-UHFFFAOYSA-N 475.622 4.283 5 50 JIBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 9434488 DQFMVSCZEYYZGQ-UHFFFAOYSA-N 472.545 4.129 5 50 JIBA CCCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21 1754577 JBHDJZSGYLNUCZ-UHFFFAOYSA-N 470.982 4.113 5 50 JIBA CCOc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc2)cc1 8717313 IPLPIRPDYZCZOU-UHFFFAOYSA-N 465.462 4.272 5 50 JIBA COc1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)cc1[N+](=O)[O-] 8833777 LKQSXJLDWZHCGF-UHFFFAOYSA-N 495.307 4.432 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1 222206766 YMFYMSAIWAKZOE-MZLPPYGWSA-N 457.482 4.400 5 50 JIBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)c(C)c1 2874611 RSSVVARFQQPXHI-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)OC34CCCCC4)cc2)c([N+](=O)[O-])c1 16400123 WZIPFMUTTVFABK-GOSISDBHSA-N 467.478 4.060 5 50 JIBA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 19799821 NTIYOTDGFCVXQF-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA Cc1ccc(NC(=O)[C@@H](OC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)c([N+](=O)[O-])c1 221997834 QNQGLVQFBFUJRT-SWYGDWJOSA-N 464.518 4.458 5 50 JIBA O=C(NCc1noc(COc2ccc(Cl)cc2)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1875353359 PXNIRNQTJIDZAM-UHFFFAOYSA-N 454.826 4.400 5 50 JIBA O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1cc([N+](=O)[O-])ccc1O 35190124 ZGVGKUQUZRZEFI-WCSRMQSCSA-N 468.274 4.282 5 50 JIBA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1[N+](=O)[O-] 1110317 VHHFQGBNIBBWRM-UHFFFAOYSA-N 480.546 4.270 5 50 JIBA CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 217740495 OVMSANJRRUYAHX-ZHRMCQFGSA-N 462.893 4.019 5 50 JIBA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1[N+](=O)[O-] 2844583 TYZSNXYOLBFDIS-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 17143401 CGBMKGYLLPJXQN-UHFFFAOYSA-N 494.758 4.382 5 50 JIBA C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9111627 AXPMABQYGNTMLO-GOSISDBHSA-N 484.553 4.418 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8441645 MHBNKSCPYLKRAG-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 8914868 VTEUBCFKSXFXAB-ZDUSSCGKSA-N 468.462 4.495 5 50 JIBA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21 19868066 DREBVZYYPZHNSE-UHFFFAOYSA-N 478.574 4.229 5 50 JIBA CCOC(=O)c1csc(N2CCN(C(=O)Nc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)CC2)n1 1875309089 QVHMAQIPPCRTSH-UHFFFAOYSA-N 497.533 4.374 5 50 JIBA O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 847725 QANWUZCJRNARTH-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CCc1cccc(C)c1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1119266 NAQKKZPVZOIMDV-UHFFFAOYSA-N 453.520 4.300 5 50 JIBA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccccc1[N+](=O)[O-] 8741353 JMYLFVSPTDNRNL-JXMROGBWSA-N 496.264 4.464 5 50 JIBA O=C(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 8857526 IPSDHRPCEURIFD-UHFFFAOYSA-N 462.472 4.355 5 50 JIBA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2085242 QVXIIGHDBMSQCO-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Br)c([N+](=O)[O-])c1 1185894 ALXYMERZWWUQNR-GOSISDBHSA-N 491.367 4.188 5 50 JIBA COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 8816627 JKABAIVGPYFWQJ-UHFFFAOYSA-N 460.534 4.220 5 50 JIBA biogenic C[C@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O)c1ccccc1 100542289 AGEZYSZSYKZUGK-NSHDSACASA-N 462.374 4.114 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccc1C)C2=O 22205194 GYHZSJNMCQBDHT-UHFFFAOYSA-N 460.402 4.173 5 50 JIBA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)OC)c1C 1201051 DRLBXUCDAGORKZ-UHFFFAOYSA-N 453.904 4.139 5 50 JIBA O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 2735603 VYYQZTZLQLVBJV-UHFFFAOYSA-N 492.364 4.032 5 50 JIBA COC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 95802921 ARFRFDYSPZZZGR-HSZRJFAPSA-N 462.458 4.053 5 50 JIBA CCOc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 100896288 XTTOWJJBQDIPMN-UHFFFAOYSA-N 488.543 4.152 5 50 JIBA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2C)c([N+](=O)[O-])cc1OC 22033989 RIVQEWBYUQHXAS-DEDYPNTBSA-N 461.474 4.330 5 50 JIBA O=C(Nc1ccc(C[C@@H](F)CO)cc1)c1cccnc1N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 1875361043 OGFYLEJMZRPNIW-LJQANCHMSA-N 494.523 4.163 5 50 JIBA O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 938620 LJNRJZZGOJFDNR-UHFFFAOYSA-N 493.859 4.092 5 50 JIBA CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)N(c3ccccc3)C(=O)N=C2O)[C@H]1c1ccccc1 245325268 DQTVRLLVHDPTFZ-PXDATVDWSA-N 456.458 4.438 5 50 JIBA CC(C)(C)CC(C)(C)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 2068946 XHHPQTNFPOCJIR-HXUWFJFHSA-N 451.523 4.133 5 50 JIBA Cc1nn(Cc2ccc(C(=O)Nc3ccn(C45CC6CC(CC(C6)C4)C5)n3)o2)c(C)c1[N+](=O)[O-] 13959133 DLFPORYRIPZAFR-UHFFFAOYSA-N 464.526 4.424 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2cccc(O)c2)c1 15685990 OZNIMYCGTQQCKS-UHFFFAOYSA-N 492.307 4.116 5 50 JIBA O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 33397116 DLLUOMIEHDZEAL-ZBTGYSDGSA-N 473.769 4.407 5 50 JIBA Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 16676080 DNUQRMMJTXGAHA-LSCVHKIXSA-N 497.330 4.399 5 50 JIBA Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 8385719 RDFKBSOFIGLLBQ-UHFFFAOYSA-N 460.534 4.243 5 50 JIBA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1144668 WLHICRXSUQDVHK-GRSHGNNSSA-N 462.389 4.306 5 50 JIBA CCOc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccccc1 2851314 ZAGJEOGVGOBTCM-UHFFFAOYSA-N 469.519 4.136 5 50 JIBA CCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)NC2CCCC2)c1C 2758835 QTWQEUNTBWSCOL-UHFFFAOYSA-N 459.524 4.375 5 50 JIBA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 2840096 LUPNMDNINHXLAU-UHFFFAOYSA-N 476.518 4.163 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12 1212250 ABPBVTHPIVGJID-ZCOIRKDISA-N 452.466 4.043 5 50 JIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 8396704 UZBYJVKZRFVSIM-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA CC(C)COc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 12382376 PIYCNPPSQJXXTQ-UHFFFAOYSA-N 476.986 4.120 5 50 JIBA O=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Br)cc1 15722536 NQAZAGDUHISKJH-SFQUDFHCSA-N 456.252 4.360 5 50 JIBA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 1122116 ZVYFYKZHFXKLBJ-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA COc1ccc(Cl)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1206244 YYZLRTCJIQRQQR-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA Cc1ccc(CN(c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)S(C)(=O)=O)cc1 1120165 WIWDRLBLDODSCP-UHFFFAOYSA-N 453.520 4.430 5 50 JIBA COC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1cccc([N+](=O)[O-])c1 4542446 GNHAOHGJWWFIGC-UHFFFAOYSA-N 483.436 4.353 5 50 JIBA C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1S(=O)(=O)c1ccc(Cl)cc1 9720448 IPQXOYSDTPFVAA-QGZVFWFLSA-N 479.002 4.138 5 50 JIBA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2Cl)CC1 9934683 OIIQFPLPZYFZMU-UHFFFAOYSA-N 451.310 4.213 5 50 JIBA CCOC(=O)c1cc(C(=O)N[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)cc([N+](=O)[O-])c1 1875309233 ZNRJEISEQYCPBW-IBGZPJMESA-N 489.484 4.099 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2)c1 16115830 VVXKHNVEGZRMTL-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)C(=O)c1ccccc1 22310162 HGGAUIVNCLFSFG-OAQYLSRUSA-N 458.426 4.214 5 50 JIBA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 1232087 IWVXHVOXMLEOIV-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA Cc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)cc1 2976007 TWZCTODJSCLLFN-KGENOOAVSA-N 464.455 4.015 5 50 JIBA COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)c1 9601744 YPKZQLKQNLHBQT-UHFFFAOYSA-N 460.534 4.220 5 50 JIBA O=C(COc1ccc(Br)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15799105 XSOUXOZCEFOUDD-UHFFFAOYSA-N 488.260 4.104 5 50 JIBA CCc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 2851691 LMGCYXWWAAWFBT-IBGZPJMESA-N 462.487 4.482 5 50 JIBA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)C(C)C)cc1 627923 RLVUROCUUPCXMH-QHCPKHFHSA-N 465.527 4.163 5 50 JIBA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2 1122911 HBJAHRIBKSJTBK-JOCHJYFZSA-N 474.400 4.314 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1 2859130 PAVVUZKIGJFKII-UHFFFAOYSA-N 479.436 4.448 5 50 JIBA O=C(Nc1cc(C(F)(F)F)ccc1F)C12C[C@@H]3C[C@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2 18172637 WROUQNOZGQTYOX-ORMMXULVSA-N 453.396 4.278 5 50 JIBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O 137721196 JOMCFRDCHSYCOG-BHDDXSALSA-N 495.875 4.014 5 50 JIBA O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 4199503 RKGYLHJUYSSMMW-UHFFFAOYSA-N 462.893 4.451 5 50 JIBA CCOC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16426596 VYHIYFHAXAMNAC-MRXNPFEDSA-N 496.516 4.363 5 50 JIBA CCOc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1 1147062 RKSUDSKHAVGOBE-UHFFFAOYSA-N 499.545 4.145 5 50 JIBA O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 3962830 LDQKDRLEMKIYMC-XMMPIXPASA-N 485.628 4.168 5 50 JIBA in-vivo CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9096094 XSLOCHLKEJRUTB-ZOVQAKDCSA-N 452.466 4.043 5 50 JIBA O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccc(Br)c2cccnc12 2834205 ZCLNFALWYYNVBO-UHFFFAOYSA-N 458.268 4.368 5 50 JIBA COc1cc2c(cc1OC)C(Cc1cc(OCc3ccccc3)c(OC)cc1[N+](=O)[O-])=[N+](C)CC2 3051810 IWBHJRMNZJWHBQ-UHFFFAOYSA-N 477.537 4.430 5 50 JIBA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)c1 4017700 YZCHDFGSVVZHBH-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 1049142 XUVQKHRVWMNCJI-UHFFFAOYSA-N 459.911 4.321 5 50 JIBA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 1160565 NXRFEAGEZRUIRV-MQHRVFIMSA-N 450.856 4.496 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1 9891980 KYRWWACZRZTNMG-UHFFFAOYSA-N 463.538 4.147 5 50 JIBA O=C(Nc1nc2ccccc2s1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2763605 VRPVKXYZJVNSPF-UHFFFAOYSA-N 458.297 4.464 5 50 JIBA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1777526 YAPXRJMNMAPFDB-LJQANCHMSA-N 472.482 4.051 5 50 JIBA COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)o2)cc1 6645312 LMKGQJBNCPWILA-SFQUDFHCSA-N 486.278 4.369 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9096096 XSLOCHLKEJRUTB-PGAZUGQPSA-N 452.466 4.043 5 50 JIBA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1 1186395 KPUPMHFHIKUYLV-MRXNPFEDSA-N 465.691 4.277 5 50 JIBA O=c1c2cc3c(=O)n(-c4nc(SCc5ccccc5)n[nH]4)ccc3nc2ccn1-c1ccccc1 40398963 KVWRPDUZXUVKTL-UHFFFAOYSA-N 478.537 4.100 5 50 JIBA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1080573 PQFOQVZGVISIFA-JWQCQUIFSA-N 462.502 4.494 5 50 JIBA CSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 1184895 GVDAZGSIGKEEHC-YIALFULDSA-N 462.285 4.368 5 50 JIBA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1 9201984 ZIRNFDOKXLQDOS-HNNXBMFYSA-N 458.426 4.132 5 50 JIBA O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 9971901 WYOFVUOFGAIPPW-UHFFFAOYSA-N 450.539 4.387 5 50 JIBA O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 1875345975 OQIUXRWMMDDEGA-NRFANRHFSA-N 465.941 4.459 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-] 4089581 NDMHARLTSRRJFU-UHFFFAOYSA-N 470.532 4.434 5 50 JIBA COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 14185916 JSYAHRRNDFJKSP-UHFFFAOYSA-N 499.545 4.063 5 50 JIBA O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 3832692 BHUUTKNNDIPHKD-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccncc2)cc1 83260285 MULJATZADDKYDY-LFVJCYFKSA-N 498.495 4.346 5 50 JIBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 101882249 MSGHTQFMJZREGQ-FRQCXROJSA-N 481.408 4.020 5 50 JIBA Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1 1071871 UGYFZGMQHPGRQT-UHFFFAOYSA-N 478.530 4.158 5 50 JIBA O=C(c1ccccc1Cl)N(Cc1ccccc1F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2883424 BCFSKGNVLCAYPE-UHFFFAOYSA-N 453.813 4.241 5 50 JIBA O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl 12375329 RQYVYGSCGMOXRP-JCMHNJIXSA-N 489.919 4.254 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16183702 BASVDVVYFYMFMN-IPJJNNNSSA-N 489.406 4.267 5 50 JIBA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1OC 252346761 AIJDFFXFTOATQM-GEOQAGBISA-O 493.624 4.427 5 50 JIBA biogenic O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 1121683 RXWWWMGAQGVYCN-QFIPXVFZSA-N 478.844 4.012 5 50 JIBA Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 19288183 XIVOLEKHEMYRBO-UHFFFAOYSA-N 454.530 4.358 5 50 JIBA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 1149874 ZVFSSEBYHHCQGJ-UHFFFAOYSA-N 471.560 4.459 5 50 JIBA CCCCN(CCCC)C[C@@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 8687385 AQXXEMGKTDAVAP-OAQYLSRUSA-N 493.626 4.062 5 50 JIBA CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 1772492486 XYGIQFWTVASTKA-SEDKXUNQSA-N 479.492 4.157 5 50 JIBA CN(c1ccccc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C(=O)c1cccc([N+](=O)[O-])c1 8834414 RGVRRFZISDRTTK-UHFFFAOYSA-N 487.493 4.374 5 50 JIBA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 16399743 ZJBCKWJWKMGUMM-UHFFFAOYSA-N 471.469 4.457 5 50 JIBA COc1c2c(c(Br)c3c1OCO3)CC[N@+](C)(Cc1cc(=O)oc3ccc(C)cc13)C2 824528231 OPYOSHUAFAOECR-RUZDIDTESA-N 473.343 4.304 5 50 JIBA biogenic O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 12560385 CAHQPCBBYHCAHB-FSHDWPLLSA-N 478.461 4.491 5 50 JIBA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1 229929627 NMSXMQASPHSVCT-RBZQAINGSA-N 473.485 4.435 5 50 JIBA CCOC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)cc1 22130549 PCQOPQSAOOPKRZ-CJLVFECKSA-N 459.458 4.181 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1 239433791 YMFYMSAIWAKZOE-HKQJZWTQSA-N 457.482 4.400 5 50 JIBA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 2842898 YIGFEZVADIYADS-GOSISDBHSA-N 491.481 4.393 5 50 JIBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1164705 XFSIHXQGCFCLCY-UHFFFAOYSA-N 457.442 4.496 5 50 JIBA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 100723541 PXQIWNKHRHOWMU-YTFSRNRJSA-N 459.458 4.045 5 50 JIBA O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1 230042250 WHZDZLZOGSMDAZ-GBXCKJPGSA-N 466.469 4.144 5 50 JIBA COc1cc2ccc3c(CCN(C)C(=O)[C@@H]4CCCO4)cc(OC)c(OC)c3c2cc1OC 263586735 XIPSVCPYLHGOFL-FQEVSTJZSA-N 453.535 4.207 5 50 JIBA biogenic O=C(c1ccccc1Br)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 15686368 XYZMSRXMZSAHND-UHFFFAOYSA-N 491.361 4.449 5 50 JIBA O=C1[C@H]2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229945781 IKRQVWJBYZXCQS-PWRODBHTSA-N 467.840 4.438 5 50 JIBA COc1ccc(-c2nc3ccccc3n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1OC 1131605 XSHMNXRRPCGVCD-UHFFFAOYSA-N 492.535 4.389 5 50 JIBA CCCCOC(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc([N+](=O)[O-])n2)(C4)C3)cc1 17136157 JXFBDLMRBPBWAB-UPFYTXMWSA-N 467.526 4.077 5 50 JIBA CCn1cc(-c2c3c(nc4ncn5nc(-c6ccccc6[N+](=O)[O-])nc5c24)CCCC3)c(C)n1 2808194 CKVIZTVOAURPTR-UHFFFAOYSA-N 454.494 4.318 5 50 JIBA CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 9202854 YTIWXDZBZDXXFK-UHFFFAOYSA-N 490.896 4.350 5 50 JIBA O=C(CN(Cc1ccccc1)Cc1ccccc1)NCCNc1ccc([N+](=O)[O-])cc1Cl 8767991 XKBIAOUGGYEXKI-UHFFFAOYSA-N 452.942 4.479 5 50 JIBA O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 4141587 RKLCWHXAOHCRMS-ZRDDSIGQSA-N 475.298 4.498 5 50 JIBA biogenic CN1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 248085416 RROBHOHCAMWQME-IHMJZKOGSA-N 489.915 4.387 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 12560383 CAHQPCBBYHCAHB-CDEHNYETSA-N 478.461 4.491 5 50 JIBA CCc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 2851692 LMGCYXWWAAWFBT-LJQANCHMSA-N 462.487 4.482 5 50 JIBA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 716128 XUGKXOTWFPIYKB-MHZLTWQESA-N 492.528 4.346 5 50 JIBA COc1cc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1 1147255 CUDIOQONNSYACH-UHFFFAOYSA-N 481.461 4.134 5 50 JIBA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 12381867 PEIVBQGMELYMGA-UHFFFAOYSA-N 462.506 4.412 5 50 JIBA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 15685870 LPRORFQWLIXCQM-JLPGSUDCSA-N 454.486 4.206 5 50 JIBA COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1OC 25560870 ZVPPQLKPICPUNX-UHFFFAOYSA-N 466.406 4.025 5 50 JIBA COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(Cc4ccccc4)nc4ccccc4n23)cc1 1444411 WONBPWTYWUSJNP-UHFFFAOYSA-N 476.536 4.305 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 12946450 QROPNDQWOQPCBZ-IPJJNNNSSA-N 489.406 4.267 5 50 JIBA COc1ccc(NC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)c([N+](=O)[O-])c1 9850040 SFAXXSDIYDDOQF-UHFFFAOYSA-N 476.518 4.164 5 50 JIBA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1[N+](=O)[O-] 2827315 WCXPBIHVGFFACP-UHFFFAOYSA-N 494.916 4.484 5 50 JIBA O=C1[C@H]2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137913329 BZSCIBJFJDDIMP-PWRODBHTSA-N 494.847 4.208 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 1121927 OMMPIMOYBJUHTO-UHFFFAOYSA-N 479.436 4.448 5 50 JIBA O=C1[C@H]2[C@H](C(=O)N1c1nc3ccccc3s1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 2840889 BHHFINQCKWZWRE-IYZJKTGWSA-N 453.479 4.081 5 50 JIBA O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 247321949 LZWQDJRXGQUVQK-BMHXQBNDSA-N 499.317 4.155 5 50 JIBA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1 808518 HCJLQRNKFINBQE-UHFFFAOYSA-N 461.883 4.310 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 1232140 MQMOWDZGIWDYKE-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)n1 2836733 XHNVQKMVYSHYEQ-UHFFFAOYSA-N 495.561 4.253 5 50 JIBA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 4017470 SLEUODAQRKIIBI-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA COc1ccc2nc(NC(=O)c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)sc2c1 1002535 IYDMDVCGUZYGSQ-UHFFFAOYSA-N 488.323 4.473 5 50 JIBA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl 2955993 DENSTBCUHZMADB-UDWIEESQSA-N 465.849 4.356 5 50 JIBA O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c21 8765718 QYYCNWLLSQBDHR-UHFFFAOYSA-N 465.281 4.423 5 50 JIBA O=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 9720467 NWTDDFLODVBMOS-UHFFFAOYSA-N 450.731 4.066 5 50 JIBA O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 8836344 FWMGPOHMFJQXKS-UHFFFAOYSA-N 460.509 4.259 5 50 JIBA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1 1186427 YMAXWISSFVOVRU-INIZCTEOSA-N 465.691 4.277 5 50 JIBA COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)n2)c1 2735507 YDSNZLJDSJHKNZ-UHFFFAOYSA-N 465.491 4.233 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 9194315 CUTPVHCVIAEXMA-ZQFKLAOWSA-N 472.884 4.388 5 50 JIBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C 230068842 KWFYSNJTTGOGSJ-CODAWKSHSA-N 463.515 4.041 5 50 JIBA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] 14186185 DJBHMRQYZLJWDL-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)c1 100711280 GBYKXNJAMLIMQC-FDFHNCONSA-N 479.876 4.308 5 50 JIBA Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl 1173058 GBNWRBUBBUCPET-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 13946259 IQFGNJCSUQGABE-UHFFFAOYSA-N 467.320 4.223 5 50 JIBA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1[N+](=O)[O-] 16293341 KOKYHVBHTONDIX-UHFFFAOYSA-N 474.517 4.127 5 50 JIBA O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1118616 WLQPQSACINBVFD-UHFFFAOYSA-N 464.817 4.089 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9096150 RAZQPGZZYQUCRE-IOXNAGQWSA-N 466.493 4.351 5 50 JIBA C[C@H](Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9348138 GXMRPVBBBWVSKW-FQEVSTJZSA-N 480.590 4.420 5 50 JIBA Cc1ccc(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)c([N+](=O)[O-])c1 221997900 QNQGLVQFBFUJRT-AVIGSNJUSA-N 464.518 4.458 5 50 JIBA O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 2976810 NDKLSVYFGHDIFO-OAQYLSRUSA-N 466.877 4.015 5 50 JIBA COc1ccc(Br)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 9762382 PYYIHSOJWPHUCM-UHFFFAOYSA-N 488.260 4.347 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1118034 DQKQJAGKQPQXLS-UHFFFAOYSA-N 487.965 4.429 5 50 JIBA COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9312449 FWFTXPGIXKYRQJ-UHFFFAOYSA-N 460.534 4.486 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 777965 NCYZWTHXMZSLPI-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(CC(C)C)CC(C)C)c2cccc([N+](=O)[O-])c2)cc1 1825469 GUKRMESAXABYSA-QHCPKHFHSA-N 477.627 4.073 5 50 JIBA CSc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c1 2844394 WBTUVPZUWCNOET-UHFFFAOYSA-N 471.560 4.459 5 50 JIBA N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1 6174267 QDQDBZFMYFTMBG-UHFFFAOYSA-N 468.966 4.120 5 50 JIBA CC[C@@H](OC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)c1ccccc1 1166790 IGPPOZMXFLXIPY-HXUWFJFHSA-N 458.426 4.214 5 50 JIBA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2 2860795 QIFQCTHIABMWIH-QFIPXVFZSA-N 474.400 4.314 5 50 JIBA O=C(c1cccs1)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 16393377 AGLNXDTYSPKNGU-UHFFFAOYSA-N 466.538 4.321 5 50 JIBA COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(C)c([N+](=O)[O-])c4)n3C)oc12 2879843 MHSGWTGAHNRUEF-UHFFFAOYSA-N 453.480 4.184 5 50 JIBA O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 16383761 VRCJRAYYPJWPNB-UHFFFAOYSA-N 494.935 4.228 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-] 2231543 CLIDSODGFONKCL-UHFFFAOYSA-N 456.505 4.044 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 101069258 DTPCIJHGHYIABG-QZTJIDSGSA-N 484.940 4.396 5 50 JIBA O=c1nc2ccc(Cl)cn2c2cc(Cl)c(S(=O)(=O)N3CCCc4ccccc43)cc12 12377427 KYMOHQJCKWSQIR-UHFFFAOYSA-N 460.342 4.296 5 50 JIBA O=C(COc1cc(Cl)ccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 1891953 JAJPXRSSVSCMJE-UHFFFAOYSA-N 488.330 4.208 5 50 JIBA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@@H]1c1ccc([N+](=O)[O-])cc1 2282033 OBXBUZHRBXDUIT-GOSISDBHSA-N 461.293 4.352 5 50 JIBA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1Cc1ccccc1 230062208 JGMJWZMVMXJXCW-BHIFYINESA-N 463.877 4.295 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 244811586 SHGHZYMPMRPCOP-ZYNNUQKQSA-N 494.935 4.028 5 50 JIBA O=[N+]([O-])c1cccc(CN(c2nnc([C@H]3COc4ccccc4O3)n2C[C@H]2CCCCO2)C2CC2)c1 2325840216 UBERIRCONQYZGK-ZJSXRUAMSA-N 491.548 4.437 5 50 JIBA COc1cccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 33470817 OEUGFOJYKRAJSP-SOFGYWHQSA-N 464.261 4.449 5 50 JIBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O 1078416 QFBSXIPASYAPRY-UHFFFAOYSA-N 478.328 4.072 5 50 JIBA Cn1c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nnc1-c1ccccc1 15218980 JRIYZHCAGPBMDG-UHFFFAOYSA-N 492.527 4.323 5 50 JIBA O=C(NCc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1 1112135 WDRIABDUBVULIZ-ATVHPVEESA-N 470.279 4.038 5 50 JIBA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1 9201978 ZIRNFDOKXLQDOS-OAHLLOKOSA-N 458.426 4.132 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1 137913468 BZSCIBJFJDDIMP-PCCBWWKXSA-N 494.847 4.208 5 50 JIBA CCOc1cc(OCC)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 9355148 LYGRAFDQBPMUNS-UHFFFAOYSA-N 467.444 4.373 5 50 JIBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 9669095 HBYGGOHBABMXEW-UHFFFAOYSA-N 494.935 4.228 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558636 RQOIPQIEAUXRTO-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 16319365 DTPCIJHGHYIABG-ROUUACIJSA-N 484.940 4.396 5 50 JIBA COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 8739048 KFPGXSWDOMGULE-UHFFFAOYSA-N 481.490 4.100 5 50 JIBA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 2869427 DIWOADRZUOQLQC-UHFFFAOYSA-N 477.860 4.093 5 50 JIBA Cc1cc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1Cl 15798960 GHUPHJQQUFIPCE-UHFFFAOYSA-N 457.836 4.303 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1 245232226 RADGSAFFTXGRGW-TTZMFTMZSA-N 457.482 4.400 5 50 JIBA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 3183888 WWFMIVAGFIPVOU-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 12560381 CAHQPCBBYHCAHB-XTRLOZDISA-N 478.461 4.491 5 50 JIBA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@H]2C1 239173889 OWFNTBBKSTWTDP-XWIAVFTESA-N 484.892 4.214 5 50 JIBA COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)Nc2ccccc2)c1C 2102339 TYMAPHPHNWRMQK-UHFFFAOYSA-N 484.446 4.164 5 50 JIBA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 3130890 QWLIRTMRNANCJN-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA O=C(C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Br)cc1 12289036 OHIZQHFDJBCCOF-AREMUKBSSA-N 452.204 4.089 5 50 JIBA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 716127 XUGKXOTWFPIYKB-HHHXNRCGSA-N 492.528 4.346 5 50 JIBA O=C(Nc1ccccc1Cl)c1ccc(NCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 16361285 JJAGSLJZESAIOU-UHFFFAOYSA-N 464.865 4.209 5 50 JIBA COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCCC[C@@H]2c2cccnc2)c1 16285872 UWGCSTQNWWYSOC-XMMPIXPASA-N 489.532 4.416 5 50 JIBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)cc1 2888782 SNSVZTHUOICXQJ-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA aggregator COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 8816335 ALXILOVUVMEGMH-UHFFFAOYSA-N 460.534 4.220 5 50 JIBA CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)c([N+](=O)[O-])cc2F)CC1 15724074 BGXYQDSYLUKWFX-UHFFFAOYSA-N 462.472 4.211 5 50 JIBA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 239377488 OAHWDTQRGQNEJU-YPAWHYETSA-N 479.876 4.308 5 50 JIBA CCOc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 8763750 AHTPUOMFEOHCPN-INIZCTEOSA-N 455.414 4.454 5 50 JIBA COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2ccccc2)OC1=O 2983536 AWWFGWBXWSNIIY-SILNSSARSA-N 460.442 4.406 5 50 JIBA CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 12383040 YOEVCUCPCKEENK-UHFFFAOYSA-N 451.445 4.465 5 50 JIBA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1[N+](=O)[O-] 1161023 ZGJVWCOOUJFXNV-XMMPIXPASA-N 466.877 4.264 5 50 JIBA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3C2=O)cc1C 1172150 HEMVSWIFJXISFY-UHFFFAOYSA-N 472.453 4.360 5 50 JIBA CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)cc4[N+](=O)[O-])cc3n2)c(C)n1 20602033 KAXORLQJAOTOHV-UHFFFAOYSA-N 489.414 4.109 5 50 JIBA CN1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 248085417 RROBHOHCAMWQME-YKQNXRHISA-N 489.915 4.387 5 50 JIBA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 1232590 NAYXJDSVZNOEMZ-FQEVSTJZSA-N 494.301 4.203 5 50 JIBA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 16474406 GYSQXZPILVBOEB-UHFFFAOYSA-N 458.474 4.170 5 50 JIBA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 4558623 ZSWMAYIWAYRKAL-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)c1 245247571 WFWHOMVDKSSNJY-YPAWHYETSA-N 479.876 4.308 5 50 JIBA CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 2860749 CSWABCLRHLTPOJ-MRXNPFEDSA-N 482.566 4.045 5 50 JIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 8836841 WCSNZSNLSWNPPE-UHFFFAOYSA-N 450.873 4.089 5 50 JIBA C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 8916883 QTGRSDWBYMNKTP-LJQANCHMSA-N 466.563 4.279 5 50 JIBA Cc1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(C)cc5)c(=O)c5c(Cl)cc(c2=O)c3c45)cc1 2857870 RSWSCNKAIMUESB-UHFFFAOYSA-N 480.907 4.314 5 50 JIBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(c5ccccc5)CC4)c3)CC2)cc1 9971705 SQDFWZYTDVDDOY-UHFFFAOYSA-N 485.588 4.192 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 16425487 ZYNABXIOFZNARH-ROUUACIJSA-N 484.940 4.396 5 50 JIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)c(S(=O)(=O)Nc2ccccc2)c1 22130607 VFTPCHBPQZURLZ-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1ccccc1 8781221 HUJTWHTUGHXMCK-UHFFFAOYSA-N 486.981 4.371 5 50 JIBA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1 1171289 HSXPDTZQTXAMRX-OAHLLOKOSA-N 458.426 4.132 5 50 JIBA C[C@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2)C12CC3CC(CC(C3)C1)C2 15931436 TWFZCPMDEYULGJ-ICHXAVIJSA-N 453.587 4.203 5 50 JIBA O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 22258602 RCFALHHXXYMKFL-KGENOOAVSA-N 480.318 4.445 5 50 JIBA Cc1cc2nc(-c3ccccc3)cc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2cc1C 2325862304 PJUKSPNKJMMRCF-IZZNHLLZSA-N 471.513 4.251 5 50 JIBA COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3nc([N+](=O)[O-])cc3C)n2)cc1OC 13960705 JEWYAOPYAPXDTQ-UHFFFAOYSA-N 479.493 4.170 5 50 JIBA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 2852063 VJSCALMVWYPPMI-UHFFFAOYSA-N 490.545 4.471 5 50 JIBA CCc1ccc(-c2nn(-c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1 8809696 FUKREDAQHYDGEJ-UHFFFAOYSA-N 469.545 4.275 5 50 JIBA CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(CC)CC2)sc2c1CCCC2 9082868 BXQRZEJSYRTELI-UHFFFAOYSA-N 486.594 4.106 5 50 JIBA O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@H]2CCc3ccccc3C2)CC1 100002034 ISSSVYKMIIAPTH-HBMCJLEFSA-N 471.623 4.074 5 50 JIBA in-vitro COc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 106649586 ZPSSYGFMYCMUIM-UHFFFAOYSA-N 453.367 4.416 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1146897 NROKVUYTNGRCJI-UHFFFAOYSA-N 489.937 4.475 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1[N+](=O)[O-] 2257863 CQLMFXXZNCAXKV-UHFFFAOYSA-N 490.545 4.471 5 50 JIBA COc1ccccc1-n1c(=O)c2ccc3c(=O)n4c5ccc(C)cc5nc4c4ccc(c1=O)c2c34 1210110 SWKDJNKAIJEUNV-UHFFFAOYSA-N 459.461 4.011 5 50 JIBA O=C(C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 13961531 MSJRLYCJRQIJMK-UHFFFAOYSA-N 477.392 4.462 5 50 JIBA O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 1108283 LQMCEUYHPRDZND-UHFFFAOYSA-N 466.833 4.380 5 50 JIBA O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 4141584 RKLCWHXAOHCRMS-YQORSWRPSA-N 475.298 4.498 5 50 JIBA biogenic COC(=O)c1sc2cc(NC(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)ccc2c1Cl 2796840 ZOZHKMATGAQMNC-UHFFFAOYSA-N 471.882 4.142 5 50 JIBA COc1ccc(NC(=S)NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1[N+](=O)[O-] 2816861 LDDRYTBHMXMPLZ-UHFFFAOYSA-N 467.532 4.439 5 50 JIBA Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-] 9202721 FBUCKSIOZCILRG-UHFFFAOYSA-N 463.284 4.201 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 13304275 QHJGUECEBZVYJY-HMUPJJMOSA-N 478.461 4.491 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396692 YXOMTJNWFPZBEJ-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1OC 4125114 BDDSORAVERZLAL-UHFFFAOYSA-N 490.560 4.229 5 50 JIBA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1OC 408525605 IFYUTLRJUHBJEO-NRFANRHFSA-N 467.503 4.152 5 50 JIBA Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2C1=O 1172344 FZJRWNZXWIPZME-UHFFFAOYSA-N 478.844 4.397 5 50 JIBA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc(F)c([N+](=O)[O-])c1 8968841 MUPJXRCYJRHQMO-UHFFFAOYSA-N 467.891 4.222 5 50 JIBA Cc1ccc(CSCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 15822025 ANRRQXJQHLYKGD-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 9906362 GUYIGNRCNDPPHS-UHFFFAOYSA-N 490.545 4.471 5 50 JIBA Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1[N+](=O)[O-] 1173256 AKDDHPDXEMEMLV-UHFFFAOYSA-N 478.844 4.397 5 50 JIBA Cc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1 2836289 SXERFIJKQYDJTR-UHFFFAOYSA-N 473.938 4.386 5 50 JIBA O=c1c2c3nc4ccccc4nc3n(-c3cccc(Br)c3)c2ncn1C[C@@H]1CCCO1 8834539 OZYZWLGXAYNQIX-INIZCTEOSA-N 476.334 4.225 5 50 JIBA Cc1ccc(C)c(-c2nn(-c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1 9720914 DWIWRLWXZBCHFJ-UHFFFAOYSA-N 469.545 4.330 5 50 JIBA O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1Cl 3002817 YGKIDYGIGIQVGC-UHFFFAOYSA-N 458.776 4.412 5 50 JIBA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 13304909 RWIUGPNYWZNFPU-UHFFFAOYSA-N 461.883 4.310 5 50 JIBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(C4CCCCC4)c3nc12 100677789 DSQGPIWXDRYVHD-UHFFFAOYSA-N 482.993 4.428 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 13304267 QHJGUECEBZVYJY-YGRFAQMLSA-N 478.461 4.491 5 50 JIBA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 1184414 IDHWVSDOWWVFSE-AWEZNQCLSA-N 465.721 4.147 5 50 JIBA C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1138650 CJKFAICRADVSOM-INIZCTEOSA-N 455.492 4.180 5 50 JIBA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 1449297 GVXWPPALUGSXOV-UHFFFAOYSA-N 488.500 4.028 5 50 JIBA COC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)NCc2ccccc2)c1C 16426826 KAVFBLJEZQCNRT-UHFFFAOYSA-N 467.503 4.242 5 50 JIBA O=C(Oc1ccc(Br)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] 1136074 FQEQAGUKEXPSAX-UHFFFAOYSA-N 462.277 4.409 5 50 JIBA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 100723666 MUBGMWLUYWCMQE-NJDAHSKKSA-N 467.840 4.438 5 50 JIBA CCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[C@H]1CC 245324897 BXYJUGBSFJFRSE-HYBUGGRVSA-N 484.940 4.377 5 50 JIBA COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)c3ccc(OC)cc3OC)c2)c(OC)c1 16225824 QOXKAEIKNOGIIG-UHFFFAOYSA-N 481.461 4.134 5 50 JIBA COc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c1 245247785 XFTLROUOYLTKNN-YPAWHYETSA-N 497.866 4.447 5 50 JIBA CCOc1cc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc(OCC)c1OCC 10002127 PMPLATNTIYMVQH-UHFFFAOYSA-N 477.945 4.407 5 50 JIBA O=C(CNS(=O)(=O)c1ccccc1)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 1051312 CCHWAIGUOPMVSS-UHFFFAOYSA-N 492.962 4.421 5 50 JIBA CCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(F)cc2)cc1 2876346 WUTCBGAYUIPCKO-UHFFFAOYSA-N 487.509 4.275 5 50 JIBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccc(C)cc1)CC2 716134 XBYDNYYXVDOBGL-AREMUKBSSA-N 462.502 4.474 5 50 JIBA CCN(CC)C(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OC)c1C 1218238 CWPWRDVACNTCKU-UHFFFAOYSA-N 453.904 4.139 5 50 JIBA COCC[C@@H]1CCN(C(=O)Cc2csc(NC(=O)c3cccs3)n2)c2cc([N+](=O)[O-])ccc21 1875350245 GJZBYIKVQIKGQR-AWEZNQCLSA-N 486.575 4.465 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1 786500 SRIPRHUZXOTZGY-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA COc1cc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1NC(=O)c1cccs1 2880124 HEGWRPAWBJAFFZ-UHFFFAOYSA-N 470.532 4.352 5 50 JIBA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 8955586 FBDSVFHJEUIZES-UHFFFAOYSA-N 452.507 4.077 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 19799920 CTOKWQIDURLNQV-MRXNPFEDSA-N 491.784 4.325 5 50 JIBA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 1138350 PSADHHFXJHEICX-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 3051689 GVYPFDQPKAXXOR-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 9246854 NIROTLTUDSFBOU-UHFFFAOYSA-N 496.365 4.327 5 50 JIBA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 19632663 KJEBULYHNRNJTE-FPVCCHAOSA-N 492.528 4.276 5 50 JIBA world Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@@H]4C[C@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)cccc2c1=O 886024614 QTPDKLPWZMMSKF-PKOBYXMFSA-N 497.507 4.098 5 50 JIBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 1075550 BKSZPWXUWAVSJW-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2F)cc1 2861014 PGEWENSXQYIXCB-UHFFFAOYSA-N 471.510 4.180 5 50 JIBA O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)NC1CCCCC1 9850426 HJZNTZJCWCATJP-UHFFFAOYSA-N 451.552 4.443 5 50 JIBA CC(C)C[C@@H](Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 8809751 FPYNJWMJOAMMBC-OAHLLOKOSA-N 450.835 4.320 5 50 JIBA biogenic,in-vitro COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c1 248122552 GBYKXNJAMLIMQC-YPAWHYETSA-N 479.876 4.308 5 50 JIBA CC(C)c1ccc(-c2nn3c([C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)nc4ccccc4c3nc2=O)cc1 241884890 SYOBCLVMHFSHPJ-MOXQZVSFSA-N 452.514 4.418 5 50 JIBA Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2991025 NFSWDLBUTHDWDL-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c([N+](=O)[O-])c1 8444718 LJXOJMFJINUFOG-UHFFFAOYSA-N 483.337 4.003 5 50 JIBA COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1 16382088 PMOWBWFUBRSVMI-UHFFFAOYSA-N 491.529 4.494 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl 4109566 OFUXFIGKIISRIW-UHFFFAOYSA-N 454.870 4.056 5 50 JIBA Cc1cc(Br)c(Nc2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCO)C3=O)cc1C 16193478 PQJRUINRCWZQQT-UHFFFAOYSA-N 484.306 4.459 5 50 JIBA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Oc1ccccc1 2864586 DRWMCWMNDQXXFB-HSZRJFAPSA-N 487.468 4.202 5 50 JIBA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12 8765783 RUEAIXSZFFBXTE-UHFFFAOYSA-N 479.470 4.283 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 13304271 QHJGUECEBZVYJY-KVFJLLSGSA-N 478.461 4.491 5 50 JIBA O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)N1N=C(c2ccco2)C[C@@H]1c1ccc2c(c1)OCO2 43198637 HVWSVPYBOQLEPV-GOSISDBHSA-N 491.485 4.263 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cccc([N+](=O)[O-])c2)cc1 1129951 BMWUVJNSTCEVEZ-UHFFFAOYSA-N 453.520 4.354 5 50 JIBA CS(=O)(=O)N1CCC(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)CC1 13960080 SCGTVXPWDLEHOB-UHFFFAOYSA-N 488.349 4.304 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 20458086 OFFIOTXEGDICOW-UHFFFAOYSA-N 450.731 4.066 5 50 JIBA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3C2=O)cc1 1172538 GIYLLMBRJFMOJG-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCCCC2 12413885 SHRLDZLIQBKMKU-UHFFFAOYSA-N 485.360 4.008 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 15746652 BZWIIGLWDNTFDD-SFQUDFHCSA-N 456.252 4.360 5 50 JIBA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c1 1165652 MZQMGOLJNLKHPH-UHFFFAOYSA-N 453.476 4.159 5 50 JIBA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1[N+](=O)[O-] 1172596 HLPIXZXDDCLSKI-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OC)c1C 672948 VUUQREOMJMFVLC-UHFFFAOYSA-N 453.904 4.139 5 50 JIBA Cc1c(Cl)cccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 8935249 DCMSKBBVJRFITL-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CCc1nn(C)c(N2CC[C@H]([C@H]3CCCN(C(=O)[C@@H]4CCCC5(CCC5)C4)C3)C2)c1[N+](=O)[O-] 1875338000 LPPVDFCFZFVETO-AABGKKOBSA-N 457.619 4.316 5 50 JIBA O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 9720456 OKUJYWVNMPSJSM-UHFFFAOYSA-N 458.234 4.339 5 50 JIBA Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1063191 OZVHKQNQHZZKAP-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 1066116 VWKFECDKYNYMJH-UHFFFAOYSA-N 460.519 4.326 5 50 JIBA O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2994327 SHOYJQJWZJHZRH-CQSZACIVSA-N 465.721 4.147 5 50 JIBA COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 9425884 YAGTXTCJHDSYLG-LSSDNNNWSA-N 454.482 4.348 5 50 JIBA COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(Br)c1OC 1194720 QWOHLGIUOPAACJ-NSIKDUERSA-N 467.659 4.372 5 50 JIBA CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)NC(=O)N1 1154088 GMPUIAMXIYFTRO-JOCHJYFZSA-N 461.478 4.027 5 50 JIBA CCOC(=O)c1c(N)n(CCCOC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c2nc3ccccc3nc12 2864114 ZYNVUCLIGSNXTG-UHFFFAOYSA-N 497.895 4.152 5 50 JIBA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 239287467 CVXWMHDLWIHNJH-SYVJQLTCSA-N 482.533 4.250 5 50 JIBA CCc1nn(C)c(N2CC[C@H]([C@@H]3CCCN(C(=O)[C@H]4CCCC5(CCC5)C4)C3)C2)c1[N+](=O)[O-] 1875338003 LPPVDFCFZFVETO-ZCNNSNEGSA-N 457.619 4.316 5 50 JIBA O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1)Nc1ccc(F)c([N+](=O)[O-])c1 2999177 LPBLHVUYOPEGBY-UHFFFAOYSA-N 467.891 4.222 5 50 JIBA CCOc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc(OCC)c1OCC 8904587 FEEMPUHATRJHAU-UHFFFAOYSA-N 477.945 4.407 5 50 JIBA CCOc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1Br 15822051 IKMLKTXMOXWPAH-UHFFFAOYSA-N 468.735 4.372 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558637 RQOIPQIEAUXRTO-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 9846253 VLOFOIYQYNZMEA-NTEUORMPSA-N 456.502 4.209 5 50 JIBA C[C@@H](c1ccccc1)n1c(=O)c2ccc3c(=O)n([C@@H](C)c4ccccc4)c(=O)c4ccc(c1=O)c2c34 12383812 PTWIFWSODCQRJI-ROUUACIJSA-N 474.516 4.284 5 50 JIBA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 245310709 KCPCMULNQZKOGI-WXFUMESZSA-N 473.485 4.435 5 50 JIBA CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)NC(=O)N1 1143803 SWHJANYZIIZBKA-JOCHJYFZSA-N 461.478 4.027 5 50 JIBA O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 1232591 NAYXJDSVZNOEMZ-HXUWFJFHSA-N 494.301 4.203 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 8854664 CUTPVHCVIAEXMA-QQNJPBSNSA-N 472.884 4.388 5 50 JIBA CC(C)(C)c1ccccc1OCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 1891959 WDIBRRJWGMRSQX-UHFFFAOYSA-N 475.548 4.199 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 8676823 ZUVBDWQTMHASBQ-MRXNPFEDSA-N 491.784 4.325 5 50 JIBA COc1ccc(NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)c([N+](=O)[O-])c1 13642740 RESFPURZYMOIIW-UHFFFAOYSA-N 462.434 4.393 5 50 JIBA Cc1cc(F)c(F)cc1C(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 15724026 ZQXMCRCDTRAXLW-UHFFFAOYSA-N 462.472 4.273 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2cc(Br)cc(Br)c2oc1=O 705138 QHPBYELCSLNEFD-UHFFFAOYSA-N 468.057 4.479 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 1139632 ODNAJXSATLPFRC-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA COc1ccccc1[C@@H]1CC(=O)[C@@H](n2nc(C)c([N+](=O)[O-])c2C)[C@@H](c2ccccc2OC)N1 20606757 QRAZEYDMTHXYBI-KUWBRRTOSA-N 450.495 4.011 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 101244802 TZSNDVWDEZMRJG-HDICACEKSA-N 482.924 4.172 5 50 JIBA CCCOC(=O)c1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)cc1 2761329 UAFYWWLSSPCDQQ-UHFFFAOYSA-N 487.310 4.421 5 50 JIBA O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl 1799322 MBSUFFWWDPFODS-UHFFFAOYSA-N 458.304 4.443 5 50 JIBA C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 8916882 QTGRSDWBYMNKTP-IBGZPJMESA-N 466.563 4.279 5 50 JIBA COc1cccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1 229893495 XFTLROUOYLTKNN-BHDDXSALSA-N 497.866 4.447 5 50 JIBA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 2842071 ZYWXJYZJQQDSCT-QGZVFWFLSA-N 477.454 4.003 5 50 JIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2cc(NC[C@@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1 16393448 NUMFXNBQCMTNLL-ZDUSSCGKSA-N 498.889 4.219 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1 100638944 YMFYMSAIWAKZOE-LUFNOOMBSA-N 457.482 4.400 5 50 JIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2cc(NC[C@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1 16393451 NUMFXNBQCMTNLL-CYBMUJFWSA-N 498.889 4.219 5 50 JIBA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)S(C)(=O)=O)cc1C 1115794 SXOVTHFJBOJDRT-UHFFFAOYSA-N 453.520 4.430 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc([N+](=O)[O-])c2)cc1 2844983 ARINYCSSDFRRKD-UHFFFAOYSA-N 461.446 4.015 5 50 JIBA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9934670 KCFQVNZLVKOZDT-UHFFFAOYSA-N 471.469 4.457 5 50 JIBA COc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 2878025 ZFUJMWFIACVPOG-UHFFFAOYSA-N 451.435 4.125 5 50 JIBA CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccc(OC)c(OC)c1 8834544 CPSWAZANUBSGHO-UHFFFAOYSA-N 457.534 4.354 5 50 JIBA O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 33397115 DLLUOMIEHDZEAL-YDZSZYSISA-N 473.769 4.407 5 50 JIBA CC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1 2864173 KUFCEKXZYNVGDG-UHFFFAOYSA-N 475.501 4.264 5 50 JIBA O=C(c1ccc(Br)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15799245 WUZKIGBYGMMOKC-UHFFFAOYSA-N 458.234 4.339 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1 143606374 PXLWIKFINSBTIF-FDFHNCONSA-N 463.877 4.295 5 50 JIBA COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC 2988572 IZFDZCLZHJEXGE-RQZCQDPDSA-N 492.893 4.045 5 50 JIBA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cccc([N+](=O)[O-])c1 3623197 PJVBMTDAHVNNFB-QGZVFWFLSA-N 479.272 4.432 5 50 JIBA aggregator COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 8450538 KULNZQNWBONKHV-VCHYOVAHSA-N 464.409 4.023 5 50 JIBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1C(F)(F)F 1116831 PKGKVXAADCEYOT-UHFFFAOYSA-N 466.153 4.236 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396698 JNJNILJIECJRGN-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA COc1cc2c(cc1OC)CN1[C@@H](C2)C(=O)N(CCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 239121083 JGYSQDQPKFELTL-JYFHCDHNSA-N 473.529 4.122 5 50 JIBA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1cccc([N+](=O)[O-])c1 1177216 VURZILZNCFQYCZ-UHFFFAOYSA-N 496.383 4.319 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558624 HHZCEVXCWLSGLA-MRXNPFEDSA-N 491.784 4.325 5 50 JIBA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 15009348 YIADAWSLIJGVMJ-UHFFFAOYSA-N 468.322 4.340 5 50 JIBA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1 2519871 BXBMWWMBILWYGH-UHFFFAOYSA-N 473.441 4.022 5 50 JIBA O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1 8690004 SDFDTRCIMNYHAI-CJLVFECKSA-N 494.345 4.487 5 50 JIBA COc1cc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2)cc(OC)c1OC 22135414 LKPNTUYAQNFEHD-FYJGNVAPSA-N 491.500 4.339 5 50 JIBA COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c1 100711282 GBYKXNJAMLIMQC-BHIFYINESA-N 479.876 4.308 5 50 JIBA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)sc2c1CCCC2 2994709 MLLKXYOFZLTIDK-UHFFFAOYSA-N 477.564 4.237 5 50 JIBA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1 3122260 MOBGDPIGPHTLKS-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccc(Cl)cc1 8916722 CDRQRJOQAPYQES-UHFFFAOYSA-N 486.981 4.371 5 50 JIBA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1 2809390 IKKKXFWTJFQALY-UHFFFAOYSA-N 464.446 4.194 5 50 JIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9304970 RVYAMZAJHOFCJI-FQEVSTJZSA-N 482.566 4.064 5 50 JIBA COc1ccccc1[C@@H]1CC(=O)[C@H](n2nc(C)c([N+](=O)[O-])c2C)[C@H](c2ccccc2OC)N1 36612949 QRAZEYDMTHXYBI-OEOAZWSVSA-N 450.495 4.011 5 50 JIBA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(CC(C)C)CC(C)C)c2cccc([N+](=O)[O-])c2)cc1 1825468 GUKRMESAXABYSA-HSZRJFAPSA-N 477.627 4.073 5 50 JIBA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 2905735 LFHTUQIBCIWAIC-UHFFFAOYSA-N 459.911 4.078 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] 1128835 AHAFQAXQTUCTPC-UHFFFAOYSA-N 459.911 4.022 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1ccc([N+](=O)[O-])cc1 8444486 PPCMPKHNBLVWTL-UHFFFAOYSA-N 455.536 4.094 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCc1ccco1 8649102 CHCQUXXVTIKNSI-UHFFFAOYSA-N 492.557 4.464 5 50 JIBA CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1 9971900 YQEVSTHNDKEKPX-JOCHJYFZSA-N 452.555 4.272 5 50 JIBA O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21 12351478 BBSAAJIMRIRWEU-NRFANRHFSA-N 477.429 4.037 5 50 JIBA in-vitro CCn1c(SCc2nc(N)nc(Nc3ccccc3Cl)n2)nnc1-c1cccc([N+](=O)[O-])c1 12413699 LSCJFHCXIFDVRU-UHFFFAOYSA-N 483.945 4.330 5 50 JIBA CCOC(=O)c1c(NC(=O)c2ccc(N3CCN(CC)CC3)cc2[N+](=O)[O-])sc2c1CCCC2 939116 UHZBSNZROYSULB-UHFFFAOYSA-N 486.594 4.106 5 50 JIBA Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 2068062 XVUOIWIIQVGWAJ-UHFFFAOYSA-N 463.402 4.103 5 50 JIBA aggregator CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 9601211 WFVQJYUSUXKUJV-ZDUSSCGKSA-N 488.957 4.081 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1NCc1ccco1 9971734 UZVFCRZJDJOLAY-UHFFFAOYSA-N 482.971 4.026 5 50 JIBA CCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)[C@H]1CC 245327764 QPSPXPBDNQUPDE-HYBUGGRVSA-N 484.940 4.377 5 50 JIBA COc1ccc(C)cc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 1149516 VLUKBZZHLFMHPD-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1OC 2999283 RTHWWFQQUNPERA-UHFFFAOYSA-N 458.521 4.171 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(F)(F)F 1109836 AAEDSVVKKCJPBK-UHFFFAOYSA-N 479.436 4.448 5 50 JIBA COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCc2ccncc2)cc1 8739067 WUHRPYMAGDERFY-KQWNVCNZSA-N 498.495 4.346 5 50 JIBA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1214069 ZBHLRZFXUWUUBM-UHFFFAOYSA-N 466.247 4.410 5 50 JIBA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl 4427989 HLSLHKZGNWPKHC-UHFFFAOYSA-N 468.915 4.476 5 50 JIBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9721066 JNXSEHVZFZMFAC-UHFFFAOYSA-N 464.444 4.303 5 50 JIBA Cc1ccc(C)c(-n2c(=O)c3ccc4c(=O)n(-c5cc(C)ccc5C)c(=O)c5ccc(c2=O)c3c45)c1 705663 XUEPWOQVTRIMCM-UHFFFAOYSA-N 474.516 4.278 5 50 JIBA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 100723545 PXQIWNKHRHOWMU-DNVJHFABSA-N 459.458 4.045 5 50 JIBA O=[N+]([O-])c1cccc(CN(c2nnc([C@H]3COc4ccccc4O3)n2C[C@@H]2CCCCO2)C2CC2)c1 2325840215 UBERIRCONQYZGK-XUZZJYLKSA-N 491.548 4.437 5 50 JIBA CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1 2750506 FTAAVURTLQKZTP-UHFFFAOYSA-N 454.523 4.346 5 50 JIBA COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1130058 URAIXRUCUYSGEZ-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(C4CCCCC4)c3nc12 100678246 KHGJFOLFVIEUAP-SFHVURJKSA-N 455.562 4.433 5 50 JIBA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)c1 245247837 YBVDIFBWHOGWLW-YPAWHYETSA-N 479.876 4.308 5 50 JIBA COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 6289388 ZECYQUDVMGWXCH-VCHYOVAHSA-N 464.409 4.023 5 50 JIBA aggregator CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2827327 HXOMYFOUBPIDGH-UHFFFAOYSA-N 481.939 4.334 5 50 JIBA COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)c1cccs1 9934669 VURYMABYFDFKHN-UHFFFAOYSA-N 482.518 4.006 5 50 JIBA Cc1nc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1I 12655632 KEKBTXFHLFGKSN-UHFFFAOYSA-N 466.279 4.145 5 50 JIBA Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1173153 DWHJLJTZTLEECO-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2881270 DQYBGYKHNYPETE-UHFFFAOYSA-N 480.274 4.211 5 50 JIBA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1132822 BJEMXKDMVYFKPR-UHFFFAOYSA-N 460.845 4.413 5 50 JIBA CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC 1158720 NFNJRGZAEXQQSU-UTKZUKDTSA-N 490.306 4.066 5 50 JIBA O=C(Nc1ncc(Br)s1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 679896 CNNCGCGHPMTXOQ-UHFFFAOYSA-N 487.133 4.073 5 50 JIBA CN(C)c1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2F)cc1 2325899585 MAAMVHVRIUCKKA-UHFFFAOYSA-N 473.486 4.245 5 50 JIBA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2817236 VNDWEGNLGIGGDT-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA CSc1nnc2c(n1)O[C@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 15016347 SNSZCDSWQHEBIY-OAHLLOKOSA-N 462.285 4.140 5 50 JIBA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 245324820 ABHSKXFQMILWRZ-WXFUMESZSA-N 473.485 4.435 5 50 JIBA COCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 2855439 CZFSQKFZDFRYEV-GOSISDBHSA-N 473.279 4.045 5 50 JIBA COc1ccccc1N1C(=O)N=C(O)[C@](CCc2ccccn2)(Cc2ccc([N+](=O)[O-])cc2)C1=O 16293464 JIOBGFYZMGKNDA-VWLOTQADSA-N 474.473 4.283 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1F 137941564 YPBYBVVATNWJDL-PCCBWWKXSA-N 467.840 4.438 5 50 JIBA Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2cc([N+](=O)[O-])ccc2c1=O 1875308835 AEUTXBPUCVFGRR-UHFFFAOYSA-N 462.487 4.365 5 50 JIBA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 1146221 CBBCPOSYKGPTLH-UHFFFAOYSA-N 454.454 4.227 5 50 JIBA O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br 1154327 KZXMNOVQSPQQQG-XDHOZWIPSA-N 470.279 4.038 5 50 JIBA COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc([N+](=O)[O-])cc2)n1 1070295 LPGVMBVEDMRURN-UHFFFAOYSA-N 488.504 4.116 5 50 JIBA Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2C1=O 1173407 XVAROPZUBCENJQ-UHFFFAOYSA-N 458.426 4.052 5 50 JIBA Cc1nn(-c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 2849371 QNYPTODMDKFKJK-UHFFFAOYSA-N 463.471 4.141 5 50 JIBA Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3C3CCCC3)c(=O)n2c1 100679716 ZKDIENLNRMKFAU-UHFFFAOYSA-N 468.966 4.038 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C(F)(F)F)c1 9601764 FVPCOYRYNQYGQY-UHFFFAOYSA-N 465.453 4.278 5 50 JIBA Nc1ccc([N+](=O)[O-])cc1OC/C=C1\Oc2c(Cl)cc(Cl)cc2[C@H]1N1CCOCC1 22064991 LJHYHFXTONJDPI-VONMMYEESA-N 452.294 4.212 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 2851624 IKRLHXNAGYHCET-UHFFFAOYSA-N 472.350 4.249 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 16393045 HBJMVXQLYUJOSH-UHFFFAOYSA-N 479.558 4.264 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35347527 BASVDVVYFYMFMN-NNMXDRDESA-N 489.406 4.267 5 50 JIBA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=S)N1 1185988 WAODOGMPINUXQP-INIZCTEOSA-N 481.759 4.442 5 50 JIBA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 8721696 REXVASQUIKUPIG-JXAWBTAJSA-N 494.481 4.106 5 50 JIBA COc1ccc(S(=O)(=O)Nc2cc(Br)c3oc(C)c(C(C)=O)c3c2)cc1[N+](=O)[O-] 8833776 RDINEBVLDSZWOA-UHFFFAOYSA-N 483.296 4.424 5 50 JIBA O=C(NCc1ccncc1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 25783401 QRHAHKWTCPTKNS-KQWNVCNZSA-N 468.469 4.337 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 2706885 UXXYYVCRDDOXJV-UHFFFAOYSA-N 470.488 4.364 5 50 JIBA O=[N+]([O-])c1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2800250 HBCUVIIJQSEWLX-UHFFFAOYSA-N 453.418 4.210 5 50 JIBA Cc1cc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)c(C)c([N+](=O)[O-])c1 16676005 HWWZRGNPGPSMLP-LSCVHKIXSA-N 497.330 4.399 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cl 2830664 LSTARKJVHWHGQV-UHFFFAOYSA-N 459.911 4.022 5 50 JIBA O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cc(O)nc2ccc([N+](=O)[O-])cc12 1875345244 XIDJLDFVCDEEHV-UHFFFAOYSA-N 460.324 4.274 5 50 JIBA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3C2=O)cc1 1171300 IKUMYFWYJCRDEL-UHFFFAOYSA-N 478.844 4.397 5 50 JIBA COc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2ccccc2c1Br 8741452 QYXBSPIKUNOZSB-UHFFFAOYSA-N 470.323 4.482 5 50 JIBA O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 9720481 UYJZPHZNSYEONL-UHFFFAOYSA-N 451.914 4.218 5 50 JIBA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2864418 VXJFIJPFLUWXDW-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl 16294349 QKYSDBUBAUMARI-ROUUACIJSA-N 482.924 4.172 5 50 JIBA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1 1064899 MNZDGLZDMWQREH-UHFFFAOYSA-N 454.870 4.056 5 50 JIBA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 2842070 ZYWXJYZJQQDSCT-KRWDZBQOSA-N 477.454 4.003 5 50 JIBA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cccc([N+](=O)[O-])c1 3623195 PJVBMTDAHVNNFB-KRWDZBQOSA-N 479.272 4.432 5 50 JIBA aggregator Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1NC(=S)NC(=O)c1ccccc1Br 8857487 NEDALNSRDOZBFG-UHFFFAOYSA-N 463.357 4.393 5 50 JIBA Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1Cl 8935250 HOADAPYBTCSXSR-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 1171878 BUTOGEMCHZOXGV-UHFFFAOYSA-N 460.519 4.381 5 50 JIBA CCOc1ccc(NC(=S)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OC)c([N+](=O)[O-])c1 16346304 XIASPMBKBWUDBC-UHFFFAOYSA-N 494.595 4.441 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc([N+](=O)[O-])c2)cc1 1130146 HRTULARRAHVWAZ-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA COc1cccc(N2C(=O)[C@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 229903846 WFWHOMVDKSSNJY-BHDDXSALSA-N 479.876 4.308 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(Cl)ccc1[N+](=O)[O-] 2742237 FEGCUFWYHKHIQF-UHFFFAOYSA-N 483.893 4.245 5 50 JIBA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 138771158 YHLCVUANJFXJPX-PWRODBHTSA-N 494.301 4.408 5 50 JIBA CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 1439610 KNSKEHCCDRPHIP-UHFFFAOYSA-N 499.483 4.462 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl 2741289 JDJKQKOMPYAYJC-UHFFFAOYSA-N 483.893 4.245 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 2853513 DDHMEOWNLHGXCX-UHFFFAOYSA-N 489.937 4.053 5 50 JIBA C[C@@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2)C12CC3CC(CC(C3)C1)C2 15931434 TWFZCPMDEYULGJ-OXTMIURXSA-N 453.587 4.203 5 50 JIBA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 836714 JBRMIABUICJETK-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 1232091 DFZLPUSJKZNQEI-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 2828285 XAZKNTVTXCFRFI-UHFFFAOYSA-N 476.518 4.163 5 50 JIBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-] 2846316 JVWBAUKOGXNOAK-UHFFFAOYSA-N 458.430 4.407 5 50 JIBA CCOc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c([N+](=O)[O-])c1 12648984 WCNPJMZFAZMTON-ZXPDZVFASA-N 490.358 4.282 5 50 JIBA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1[N+](=O)[O-] 1152981 TZTPLIQDIFJPPP-QHCPKHFHSA-N 491.504 4.036 5 50 JIBA Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1[N+](=O)[O-] 1172595 WSVFLQGLAWULJR-UHFFFAOYSA-N 478.844 4.397 5 50 JIBA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 2842797 GBQJDEGWUBRPFG-GOSISDBHSA-N 461.455 4.419 5 50 JIBA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 3130891 QWLIRTMRNANCJN-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1[N+](=O)[O-] 10059736 UBRAQXKCLHIZOQ-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1Cc1ccccc1 229934329 PXLWIKFINSBTIF-BHIFYINESA-N 463.877 4.295 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1Cl 1049570 TUBOJVNASSNRCV-UHFFFAOYSA-N 481.958 4.219 5 50 JIBA O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 1338251871 AOPXLXODTSKQGC-UHFFFAOYSA-N 474.443 4.443 5 50 JIBA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc([N+](=O)[O-])c1 2854900 FAKJRWIRXPSUNT-UHFFFAOYSA-N 475.910 4.445 5 50 JIBA CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 9304262 WMBHCTIXVAZEIH-UHFFFAOYSA-N 459.915 4.016 5 50 JIBA Cc1cccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 3183887 WWFMIVAGFIPVOU-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229609144 JAPIBSOVPODGCJ-KVRJFUAUSA-N 499.483 4.314 5 50 JIBA O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cc2c(cc1Br)OCO2 8935116 XFZZBZDWAJYXHB-BASWHVEKSA-N 451.616 4.084 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 1155462 BASVDVVYFYMFMN-CNNODRBYSA-N 489.406 4.267 5 50 JIBA CCOc1cc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)cc(OCC)c1OCC 1171125 FIHKVHGLBPZGSD-UHFFFAOYSA-N 451.476 4.057 5 50 JIBA COc1ccc(Br)cc1/C=C/C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 4333358 FAUGECHJOKLBEP-FARCUNLSSA-N 480.746 4.381 5 50 JIBA COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Br 8834471 HZIXOOADRGQSKE-KRWDZBQOSA-N 473.370 4.111 5 50 JIBA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 12381892 CEHRVEDJTJDDPD-UHFFFAOYSA-N 479.581 4.142 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 1065582 IIYBBDQQJXGVKR-UHFFFAOYSA-N 455.492 4.030 5 50 JIBA Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1Cl 16312723 MIYJMYSYTITOKL-UHFFFAOYSA-N 453.351 4.047 5 50 JIBA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 2836410 JMVVRYIIHKVWNT-OAHLLOKOSA-N 455.540 4.465 5 50 JIBA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-] 1171181 XKBBTFWZLKVZJN-UHFFFAOYSA-N 475.695 4.288 5 50 JIBA Cc1nn(C(C)(C)C)c(OC(=O)c2cccc([N+](=O)[O-])c2C)c1S(=O)(=O)c1ccccc1 2865720 DTBUAHNRSKJJRS-UHFFFAOYSA-N 457.508 4.215 5 50 JIBA Cc1c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] 1064725 SXDFCYCMWDPFCS-UHFFFAOYSA-N 466.730 4.268 5 50 JIBA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3cccc([N+](=O)[O-])c3)c(C)c2oc1=O 2856799 KDCLCWYDPZKVSM-UHFFFAOYSA-N 453.447 4.075 5 50 JIBA O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1c3ccccc3C2(Br)c2ccccc21 2896058 CZTNOYABADVGOJ-ISQHLFTMSA-N 475.298 4.498 5 50 JIBA biogenic COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19632657 KJEBULYHNRNJTE-HGJFNOKFSA-N 492.528 4.276 5 50 JIBA world Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 8915308 QROPNDQWOQPCBZ-NNMXDRDESA-N 489.406 4.267 5 50 JIBA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccc([N+](=O)[O-])cc1 9008836 DXUKOYAVJNKJTI-XCVCLJGOSA-N 496.264 4.464 5 50 JIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1 16115792 VAHVFFDTJLIXGV-UHFFFAOYSA-N 490.335 4.088 5 50 JIBA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 19912496 RKKWBWWWJPFGJJ-AWEZNQCLSA-N 465.721 4.147 5 50 JIBA C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1138652 CJKFAICRADVSOM-MRXNPFEDSA-N 455.492 4.180 5 50 JIBA C[C@@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2[N+](=O)[O-])C1)C1CCCCCC1 2325828283 CREMCFGQPPTRRM-JEBQAFNWSA-N 473.467 4.499 5 50 JIBA O=C(c1ccccc1Br)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 8857523 DPSPFZKLUOJRTC-UHFFFAOYSA-N 477.334 4.059 5 50 JIBA CSc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 2858507 IGAMIFCRJJMAOI-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16381608 WGLBTHQQNAYFGI-UHFFFAOYSA-N 470.323 4.238 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 754810 PGEFJIYXBRAWBC-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H](C)N1C(=O)c1ccccc1Br 100557468 OOGVANBLWPRPTC-BETUJISGSA-N 463.288 4.005 5 50 JIBA CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1Cl 9846248 FZWQGNZJNPOAHA-UHFFFAOYSA-N 483.377 4.137 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 12946442 QROPNDQWOQPCBZ-JQVVWYNYSA-N 489.406 4.267 5 50 JIBA COC(=O)c1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc(C(=O)Nc2ccccc2OC)c1C 2090828 ONJFHMWDTOKBAM-UHFFFAOYSA-N 483.502 4.193 5 50 JIBA COc1cc(-c2nc3cc4c(cc3[nH]2)[n+]([O-])c2ccccc2[n+]4[O-])ccc1OCc1ccccc1 5318682 KYWDZVZNBCEQTI-UHFFFAOYSA-N 464.481 4.391 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)c(C(F)(F)F)c1 12428558 UZIJEKNBGYUENR-UHFFFAOYSA-N 488.260 4.427 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCCC1 9971829 WXVRTJHMJMYBOL-UHFFFAOYSA-N 479.002 4.140 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101244807 TZSNDVWDEZMRJG-ROUUACIJSA-N 482.924 4.172 5 50 JIBA CC[C@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1 1143739 QFPPNELWLCUMMV-FQEVSTJZSA-N 458.426 4.214 5 50 JIBA CN(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 12523923 ZGFGKLHFZVMNAR-UHFFFAOYSA-N 464.507 4.148 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9096151 RAZQPGZZYQUCRE-MSVKLTOBSA-N 466.493 4.351 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1[N+](=O)[O-] 8441893 USLIEYCALXYIEE-UHFFFAOYSA-N 463.475 4.242 5 50 JIBA CCOc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc(OCC)c1OCC 1174155 IFHBCRFIHBJOPZ-UHFFFAOYSA-N 451.476 4.057 5 50 JIBA O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8816330 USDZLXMUWHUDLZ-UHFFFAOYSA-N 473.371 4.310 5 50 JIBA Cc1ccc(S(=O)(=O)NC(C)(C)C(=O)Oc2cc(C)c3c(c2)oc(=O)c2ccccc23)cc1 6142169 PKIGVKYMRQVIEY-UHFFFAOYSA-N 465.527 4.226 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 101067095 UXNWNZJOCAUWAY-YKTUVVHCSA-N 494.935 4.028 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1Br 827638 SLFORNHPGILTGM-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA CCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 1125975 KQXAJZPTSIOTBV-UHFFFAOYSA-N 469.519 4.136 5 50 JIBA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 1150889 GOEIUSGQUBVCQM-UHFFFAOYSA-N 459.911 4.078 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1 9720466 HNCNCHHVDUUXSP-UHFFFAOYSA-N 450.731 4.066 5 50 JIBA O=C(CCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 22276394 DNFBCIFCNILPNE-UHFFFAOYSA-N 462.458 4.319 5 50 JIBA COc1cc(COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1865682 WLLQNCJSRUIORO-UHFFFAOYSA-N 452.375 4.088 5 50 JIBA biogenic Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 16283090 FQZVAWHWIKTXGU-UHFFFAOYSA-N 472.973 4.275 5 50 JIBA COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O 2826757 BIYBKAIEASZFSR-UHFFFAOYSA-N 459.458 4.147 5 50 JIBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 245312577 WBNRSNDIXOEGFN-NJDAHSKKSA-N 494.301 4.408 5 50 JIBA CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)NC(=O)N1 1143807 SWHJANYZIIZBKA-QFIPXVFZSA-N 461.478 4.027 5 50 JIBA O=C(NCCCn1ccnc1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 5357808 YYJWXGFTAYWOPA-HAVVHWLPSA-N 485.500 4.029 5 50 JIBA CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 9190128 CZJDCMDGQQQEHR-UHFFFAOYSA-N 488.957 4.080 5 50 JIBA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 12381898 QOZHRBKIHPJDKR-UHFFFAOYSA-N 462.506 4.412 5 50 JIBA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1Cc1ccccc1 230062200 JGMJWZMVMXJXCW-YPAWHYETSA-N 463.877 4.295 5 50 JIBA O=C1/C(=C/c2ccc3c(c2)OCO3)N=C(c2cccc([N+](=O)[O-])c2)N1CCc1nc2ccccc2[nH]1 12360096 DPZLRHCNYPZJFN-MTJSOVHGSA-N 481.468 4.072 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1173305 GTGIFIVLYGOARU-UHFFFAOYSA-N 479.436 4.448 5 50 JIBA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 1180978 SZFYRSXVHOYTLL-UHFFFAOYSA-N 460.519 4.326 5 50 JIBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(CCc4ccccc4)c3nc12 100642200 MBQUYDUYHTXEFE-HXUWFJFHSA-N 477.568 4.171 5 50 JIBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 1049164 LTSDLGIOONTUEI-UHFFFAOYSA-N 459.911 4.321 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 19799921 CTOKWQIDURLNQV-INIZCTEOSA-N 491.784 4.325 5 50 JIBA O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1 2820822 IJUCKLNUVICUGJ-UHFFFAOYSA-N 464.956 4.425 5 50 JIBA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1 3122259 MOBGDPIGPHTLKS-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1C 9891831 HAKRNFNIWVURJB-UHFFFAOYSA-N 494.617 4.377 5 50 JIBA CCc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 1129957 UGKAMNQKLRPEHB-UHFFFAOYSA-N 453.520 4.300 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 1206275 GRNDOLRUVILKDZ-UHFFFAOYSA-N 494.356 4.413 5 50 JIBA O=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1)NC(C(=O)O)(c1ccccc1)c1ccccc1 3104962 ONXGFWUJOTYHPV-UHFFFAOYSA-N 488.525 4.222 5 50 JIBA CC1=C(C(=O)NCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)NCc2ccccc2)=C(C)N1 20075755 YKAAFSQBYXGLLT-UHFFFAOYSA-N 496.567 4.462 5 50 JIBA CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21 169621105 MSDDGDAEGYSECH-NRFANRHFSA-N 463.881 4.210 5 50 JIBA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1Cc1ccccc1 229934321 PXLWIKFINSBTIF-YPAWHYETSA-N 463.877 4.295 5 50 JIBA COc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 106244393 RNJQEZWNXWBKBD-UHFFFAOYSA-N 453.367 4.416 5 50 JIBA COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 146568246 PKEPAQKEINNCAB-UHFFFAOYSA-N 475.553 4.294 5 50 JIBA CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)N(C)C1=S 1114902 IEAVHGUOOCYJPK-YVLHZVERSA-N 461.927 4.256 5 50 JIBA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1 16115587 DFRKBHUDDKZXSN-OKILXGFUSA-N 496.383 4.276 5 50 JIBA COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)OC34CCCCC4)cc2)c([N+](=O)[O-])c1 16400120 WZIPFMUTTVFABK-SFHVURJKSA-N 467.478 4.060 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 101075679 ZFLREONAPATAMM-HDICACEKSA-N 482.924 4.172 5 50 JIBA CC(C)N1C(=O)N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@H]32)C1=O 245255228 GFADKLHYFUKLIF-OQMVOFQNSA-N 454.527 4.238 5 50 JIBA CCN(CC)C(=O)c1sc(NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)c(C(=O)OC)c1C 2852624 NFMJVDRHPKNTMA-UHFFFAOYSA-N 480.568 4.051 5 50 JIBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8384634 KMSRXQHIGZKIBZ-UHFFFAOYSA-N 464.900 4.479 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 16293794 GVSFRSJDUTZTSU-UHFFFAOYSA-N 455.492 4.100 5 50 JIBA CCC(C)(C)C1CCC2(CC1)C[C@H]2C(=O)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1Cl 1875332643 CIVOPYFWEWBAQA-BTTAGBNVSA-N 457.980 4.268 5 50 JIBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8916877 KMBZYSBZLLGRBP-UHFFFAOYSA-N 473.371 4.310 5 50 JIBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 229671539 ZVFYALXCWYEDMJ-KEZOAJOQSA-N 483.455 4.007 5 50 JIBA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)c1 229912969 YBVDIFBWHOGWLW-BHDDXSALSA-N 479.876 4.308 5 50 JIBA CN1CCN(c2ccc(NCc3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)cn2)CC1 1875325678 SPYAICKHYGPBAR-UHFFFAOYSA-N 469.549 4.206 5 50 JIBA CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2)[C@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1 12413541 PFMBXDMFDDRMGW-HXUWFJFHSA-N 450.411 4.137 5 50 JIBA O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br 16115510 HNSHRYVKNMPVOZ-KGENOOAVSA-N 480.318 4.445 5 50 JIBA O=c1c([N+](=O)[O-])c(N2CCN(CCOc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 19809162 LYZVNXKICHRZPW-UHFFFAOYSA-N 470.529 4.100 5 50 JIBA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 1075326 GHSWZIDZVOUCRE-UHFFFAOYSA-N 452.323 4.252 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]12 1212252 ABPBVTHPIVGJID-PGAZUGQPSA-N 452.466 4.043 5 50 JIBA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])ccc2Cl)cc1 16115878 JECUIBKAZZBQFH-UHFFFAOYSA-N 461.883 4.310 5 50 JIBA COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396721 PBIROMHBUQGDAR-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA Cc1nn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-] 2731433 CXMNPFMGHHZURD-UHFFFAOYSA-N 465.326 4.295 5 50 JIBA Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C)o3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 12461806 MUZSBQIMZMDCSL-OQLLNIDSSA-N 455.448 4.462 5 50 JIBA COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 9934609 PPDQDOTVRMTHSE-UHFFFAOYSA-N 450.495 4.079 5 50 JIBA CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 1131486 LPQPMOGIGOHQEK-UHFFFAOYSA-N 497.891 4.472 5 50 JIBA O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 54254261 MAFKGNVSULJLBN-UHFFFAOYSA-N 478.936 4.240 5 50 JIBA CCc1nn(C)c(N2CC[C@H]([C@@H]3CCCN(C(=O)[C@@H]4CCCC5(CCC5)C4)C3)C2)c1[N+](=O)[O-] 1875338001 LPPVDFCFZFVETO-AQNXPRMDSA-N 457.619 4.316 5 50 JIBA O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9281788 GONSTYZFAYRWQF-UHFFFAOYSA-N 455.470 4.331 5 50 JIBA Cc1cc(C)c(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)c(C)c1 245324888 BSIRZOYRQMMDEZ-BCFCWJPRSA-N 492.532 4.168 5 50 JIBA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 4017687 GQIDNSYNXBVCFJ-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 9236561 MHUDJEOFOZZAFT-QFIPXVFZSA-N 466.582 4.446 5 50 JIBA O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 16383844 UIUQORLOSYOXOS-UHFFFAOYSA-N 480.546 4.464 5 50 JIBA Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc21 20057801 DYBUYQQSNYCNAM-UHFFFAOYSA-N 452.514 4.339 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 101075686 ZFLREONAPATAMM-QZTJIDSGSA-N 482.924 4.172 5 50 JIBA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 2087131 IVTBAFPOANCECB-NRFANRHFSA-N 481.490 4.122 5 50 JIBA O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 14632642 AVFZOZWSEAFFGO-QHCPKHFHSA-N 489.484 4.305 5 50 JIBA in-vitro CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9096095 XSLOCHLKEJRUTB-ZCOIRKDISA-N 452.466 4.043 5 50 JIBA CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O 1121940 PTRWTMIFGLSIDS-UHFFFAOYSA-N 455.463 4.401 5 50 JIBA biogenic O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1[N+](=O)[O-] 3017670 ZRHCKIDREIXEHU-HSZRJFAPSA-N 481.302 4.365 5 50 JIBA CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1Br 9730836 PEPUCIQUGHFADP-UHFFFAOYSA-N 468.735 4.372 5 50 JIBA O=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Br)cc1 12289037 OHIZQHFDJBCCOF-SANMLTNESA-N 452.204 4.089 5 50 JIBA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1 136256048 PXQIWNKHRHOWMU-RJGXRXQPSA-N 459.458 4.045 5 50 JIBA CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13402865 XYOLIUIPKYWBHQ-UHFFFAOYSA-N 483.546 4.308 5 50 JIBA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1 1110966 UWPAETGRJKSVTF-UHFFFAOYSA-N 458.810 4.334 5 50 JIBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8915564 MSGHTQFMJZREGQ-FCEWJHQRSA-N 481.408 4.020 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 16425178 TZSNDVWDEZMRJG-QZTJIDSGSA-N 482.924 4.172 5 50 JIBA Cc1ccc(SCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 2982602 LDKOYDBHOGAFGO-UHFFFAOYSA-N 485.587 4.007 5 50 JIBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1OC 4125045 FJRGNLYZRWMAOG-UHFFFAOYSA-N 476.533 4.187 5 50 JIBA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 9720489 OLJFNDXPJYIZAQ-KRWDZBQOSA-N 479.364 4.455 5 50 JIBA CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1 14970358 XEVJUIZOZCFECP-UHFFFAOYSA-N 487.579 4.022 5 50 JIBA in-vitro O=C1[C@H]2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229933354 MIZCSTOGSNAMQH-PWRODBHTSA-N 467.840 4.438 5 50 JIBA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C1=O 245247574 WGZWDBGGJLQTEJ-DNVJHFABSA-N 459.458 4.045 5 50 JIBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1Cc1ccccc1 229952871 LYZIFPAOTGDOBL-BHIFYINESA-N 463.877 4.295 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1 245232224 RADGSAFFTXGRGW-HKQJZWTQSA-N 457.482 4.400 5 50 JIBA O=C1S/C(=C/c2ccc(O)c(I)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 13546559 NDICSDAEZYKHKR-OVCLIPMQSA-N 482.255 4.142 5 50 JIBA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1 2282032 OBXBUZHRBXDUIT-SFHVURJKSA-N 461.293 4.352 5 50 JIBA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1Cl 990437 CDMVEHXMOCKBHU-UHFFFAOYSA-N 478.844 4.397 5 50 JIBA CCOc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OCC 1065460 CMZKNTZTCPZRMQ-UHFFFAOYSA-N 456.236 4.249 5 50 JIBA COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(OC)cc1NC(=O)c1ccccc1 1138251 OISMCNXABCGFSY-UHFFFAOYSA-N 451.435 4.125 5 50 JIBA Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cn(Cc2ccc(Cl)cc2)nc1Br 999557 NJPQKJLZIAUTCN-UHFFFAOYSA-N 488.129 4.053 5 50 JIBA COc1ccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 2688210 KQQIKWSTWHWFTQ-OAHLLOKOSA-N 463.661 4.050 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 8676825 ZUVBDWQTMHASBQ-INIZCTEOSA-N 491.784 4.325 5 50 JIBA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c([N+](=O)[O-])c1 16192561 WIEUPOSMYRBXSY-UHFFFAOYSA-N 479.927 4.091 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc([N+](=O)[O-])cc1 1065182 AQPLSISELVGOHV-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 1074856 WOMHEXDNXFLSTM-UHFFFAOYSA-N 462.380 4.331 5 50 JIBA O=C(c1ccc(Br)cc1)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1 8856774 CUTHXGCVRBHQGC-UHFFFAOYSA-N 477.334 4.059 5 50 JIBA O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC1CCCCC1 9192700 UQSGFADREJZLQW-UHFFFAOYSA-N 451.552 4.307 5 50 JIBA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1[N+](=O)[O-] 1161024 ZGJVWCOOUJFXNV-DEOSSOPVSA-N 466.877 4.264 5 50 JIBA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 2830728 AQWSOPYHOPJDAZ-QHCPKHFHSA-N 481.302 4.365 5 50 JIBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(CCc4ccccc4)c3nc12 100642197 MBQUYDUYHTXEFE-FQEVSTJZSA-N 477.568 4.171 5 50 JIBA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 101157122 OAHWDTQRGQNEJU-FDFHNCONSA-N 479.876 4.308 5 50 JIBA O=C1[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137611988 FUSSFLYMQUTXSK-PWRODBHTSA-N 494.301 4.408 5 50 JIBA COc1ccc(NS(=O)(=O)c2cc(F)ccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 2325899379 ACCHGQFIPMISIG-UHFFFAOYSA-N 460.443 4.187 5 50 JIBA COc1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)cc3)sc2c1 2764489 UDLKXWOBYRMHQD-UHFFFAOYSA-N 488.323 4.473 5 50 JIBA O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 9720897 DMNPDGMLAJUUBQ-UHFFFAOYSA-N 489.551 4.023 5 50 JIBA Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc4c(c3)OCO4)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 12461808 LYDNWLAWHDMEPR-LZYBPNLTSA-N 495.469 4.290 5 50 JIBA COC(=O)c1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1F 2325875383 PQEBDWMJNNBIDO-FQEVSTJZSA-N 478.885 4.242 5 50 JIBA Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 8892084 QMOUWOOBXLIEAZ-CYBMUJFWSA-N 471.128 4.288 5 50 JIBA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1[N+](=O)[O-] 1171119 MAFSATSZKUBYHI-UHFFFAOYSA-N 488.452 4.061 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CCCCC1 8385454 VBQVTQKMXNZGFF-UHFFFAOYSA-N 480.590 4.249 5 50 JIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 14166106 YMOOJCOJRODYSZ-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1 8385723 ULRARJXDKUJHHF-UHFFFAOYSA-N 452.555 4.194 5 50 JIBA O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 8837462 UWVSQOILGFQPOX-UHFFFAOYSA-N 451.914 4.218 5 50 JIBA Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 9246732 RIIQHMILFIMKGO-UHFFFAOYSA-N 457.836 4.303 5 50 JIBA Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2865704 WIWHLNKBSJOZAT-UHFFFAOYSA-N 469.500 4.202 5 50 JIBA CCCCN(CCCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 9075762 CNDHIKMVSMDOAY-QFIPXVFZSA-N 463.600 4.053 5 50 JIBA O=C(c1ccc(Br)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1 15686383 XLQIEYFJOVQQCJ-UHFFFAOYSA-N 491.361 4.449 5 50 JIBA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 245246782 NMSXMQASPHSVCT-WXFUMESZSA-N 473.485 4.435 5 50 JIBA CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] 651485 RRMKTIKZMDXQEU-UHFFFAOYSA-N 499.545 4.008 5 50 JIBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(F)cc2)cc1 16448467 FPWVXEMFYQKIQX-UHFFFAOYSA-N 487.509 4.275 5 50 JIBA CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 4144167 NOCIFRGXWATNRL-OQOKOFKUSA-N 476.643 4.083 5 50 JIBA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1 9489489 QPMXGEKUZVMCDJ-UHFFFAOYSA-N 481.530 4.109 5 50 JIBA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)C(=O)[C@H]2C1 239090961 HNFJLCRNUKHINH-BVGQSLNGSA-N 484.892 4.214 5 50 JIBA Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O 1118697 KVDLWACUKNMJPA-UHFFFAOYSA-N 453.520 4.430 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1Cl 2814708 KRXFYQVFPJUGSJ-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2977494 PTOFXQSSRVPHAB-NRFANRHFSA-N 467.507 4.402 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cc(C)cc(C)c2)cc1OC 1161904 YOYPYHVECFNEBJ-UHFFFAOYSA-N 499.545 4.063 5 50 JIBA O=C(c1cc2ccc(Br)cc2oc1=O)N1CCS[C@@H]1c1cccc([N+](=O)[O-])c1 1195298 JXBLKQXMTOCFPJ-GOSISDBHSA-N 461.293 4.352 5 50 JIBA O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 2896059 CZTNOYABADVGOJ-ZRDDSIGQSA-N 475.298 4.498 5 50 JIBA biogenic COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 1232090 DFZLPUSJKZNQEI-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 2809733 OSZYBOLLNMQSBK-UHFFFAOYSA-N 454.849 4.129 5 50 JIBA Cc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2F)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1050284 GCDVHPKSVHKREM-UHFFFAOYSA-N 499.451 4.419 5 50 JIBA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1787005 DLLUOMIEHDZEAL-ZNFPLGDCSA-N 473.769 4.407 5 50 JIBA CCc1ccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2CC)cc1 1128429 XNYSYPTUNAGFPN-UHFFFAOYSA-N 455.540 4.387 5 50 JIBA Cc1ccc(-c2nnc(N3CCN(C(=O)COc4ccc([N+](=O)[O-])cc4)CC3)c3ccccc23)cc1 9191255 VSQYBMCHXHTBMP-UHFFFAOYSA-N 483.528 4.241 5 50 JIBA C[C@@H](c1ccccc1)n1c(=O)c2ccc3c(=O)n([C@H](C)c4ccccc4)c(=O)c4ccc(c1=O)c2c34 12383814 PTWIFWSODCQRJI-HDICACEKSA-N 474.516 4.284 5 50 JIBA CCN(CC)CCn1c(-c2ccccc2[N+](=O)[O-])nc2c(sc3nc(C)cc(COC)c32)c1=O 12411649 DOEGCHKTTJEDCP-UHFFFAOYSA-N 481.578 4.378 5 50 JIBA CCOc1cc(C=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2767305 JSVOGRPAVSHZJG-UHFFFAOYSA-N 458.164 4.111 5 50 JIBA CCOC(=O)c1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc(C(=O)OC)c1C 2874730 WZSMJIKBJDRKKE-UHFFFAOYSA-N 458.448 4.440 5 50 JIBA O=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 8892223 PWWUPKZUMAAIMT-UHFFFAOYSA-N 462.472 4.355 5 50 JIBA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2C1=O 1173389 LJTPKINVIWPDPN-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1[N+](=O)[O-] 2978920 DTCLGVMTVMLIOX-UHFFFAOYSA-N 474.882 4.229 5 50 JIBA COc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 8454083 VDIVVDHOCCRBAG-UHFFFAOYSA-N 495.985 4.163 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 19926192 CSXHHWLEIKSUMH-INIZCTEOSA-N 491.784 4.325 5 50 JIBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 8837019 BPQUBVPQESFQKJ-UHFFFAOYSA-N 456.546 4.428 5 50 JIBA O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 9322290 CEAKPCRVDNMESA-UHFFFAOYSA-N 489.551 4.023 5 50 JIBA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1777523 YAPXRJMNMAPFDB-IBGZPJMESA-N 472.482 4.051 5 50 JIBA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 1130741 XQMXZLURNCDYJZ-UHFFFAOYSA-N 466.490 4.097 5 50 JIBA COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1Cl 1173051 WGMSAOUQYPKKNT-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 12374595 VFCCYPBMMZQGIK-UHFFFAOYSA-N 466.247 4.410 5 50 JIBA O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(Cl)cc1 230046152 PKJIPIZXNZKINJ-PGRDOPGGSA-N 454.870 4.273 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 2987296 JRSSTBGFJRMHRN-FGEXJBCWSA-N 472.884 4.388 5 50 JIBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 3612945 RXLCQBHLYBKRCE-UHFFFAOYSA-N 487.559 4.159 5 50 JIBA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 224876257 NHZSTDKVUILCCA-QHAWAJNXSA-N 494.847 4.208 5 50 JIBA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1 1173587 TTXDVNIKZDOVHK-UHFFFAOYSA-N 482.807 4.228 5 50 JIBA CCOC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 1065661 CTBJSTAXGZLKPJ-UHFFFAOYSA-N 468.481 4.270 5 50 JIBA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 1069240 VTZGTAHUDYZYGV-XMMPIXPASA-N 450.878 4.298 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc([N+](=O)[O-])cc1 1230293 NYVWBMZBCGBPFF-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CC(C)(C)c1ccc(C(=O)NCCc2noc(-c3ccc(OCC(F)(F)F)nc3)n2)cc1[N+](=O)[O-] 1875350551 RPYTWWOZODNETI-UHFFFAOYSA-N 493.442 4.251 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(Cl)cc2)cc1 1118928 PVDCCPSFCCHWKL-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 1153869 QROPNDQWOQPCBZ-CNNODRBYSA-N 489.406 4.267 5 50 JIBA CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N2CCCCCC2)c1C 844215 XVIRRKYJQZNCAH-UHFFFAOYSA-N 459.524 4.410 5 50 JIBA COc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1[N+](=O)[O-] 1116907 PPCVJGIVHJOFKH-UHFFFAOYSA-N 466.153 4.479 5 50 JIBA Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 8916624 WQLATRZSAAABBB-UHFFFAOYSA-N 475.695 4.288 5 50 JIBA CCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C)C 104134961 PJVHHCCZQMIJBV-UHFFFAOYSA-N 457.395 4.427 5 50 JIBA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229950573 KCPCMULNQZKOGI-RBZQAINGSA-N 473.485 4.435 5 50 JIBA O=[N+]([O-])c1ccc(-c2cc(O)n3nc(-c4ccc(I)cc4)cc3n2)cc1 847584 FVSXRDFBFWQJEV-UHFFFAOYSA-N 458.215 4.282 5 50 JIBA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1075096 MKNZAIBYFOCNGV-LBPRGKRZSA-N 476.356 4.269 5 50 JIBA CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)CC2)c(F)c1 15746262 OYQOTGGWSNSIEO-UHFFFAOYSA-N 468.529 4.279 5 50 JIBA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 19912494 RKKWBWWWJPFGJJ-CQSZACIVSA-N 465.721 4.147 5 50 JIBA O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc([N+](=O)[O-])c1 1065809 LILILSZFJXITJM-UHFFFAOYSA-N 452.883 4.109 5 50 JIBA Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC2CCCC2)cc1 20427742 ZUDFQOXKZCECTD-UHFFFAOYSA-N 453.524 4.443 5 50 JIBA CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2cc(OC)cc3cccnc23)CC1 8927202 NZJGKAJPWNUSDL-UHFFFAOYSA-N 478.505 4.183 5 50 JIBA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 13946312 MHDOZNMPIITNMV-UHFFFAOYSA-N 461.547 4.308 5 50 JIBA CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 100732450 CMQCKUOFZNABJY-UHFFFAOYSA-N 480.393 4.366 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1 1196718 WEMVGZDGAOMCSI-UHFFFAOYSA-N 490.335 4.088 5 50 JIBA O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccc(Br)c1 2999579 GGBYFRPYCSIYOU-UYRXBGFRSA-N 458.312 4.141 5 50 JIBA CCOC(=O)c1ccc(-c2nnc(-c3cc(I)cc([N+](=O)[O-])c3)o2)cc1 1083569 LFNSORWNYDGDBN-UHFFFAOYSA-N 465.203 4.093 5 50 JIBA C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1 239425918 VLTGEVJITMKZCE-HMFYCAOWSA-N 465.550 4.428 5 50 JIBA aggregator O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1Cl 1129671 MJMIULKXLUICLU-UHFFFAOYSA-N 459.911 4.022 5 50 JIBA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1 1159294 IBGQYJXPZGVHTM-NRFANRHFSA-N 458.426 4.214 5 50 JIBA O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1cc(I)ccc1Cl 1180709 LIBACOBNDLERDW-UHFFFAOYSA-N 479.658 4.119 5 50 JIBA O=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2ccccc2[N+](=O)[O-])n1 2800535 XJYDDSWXRAMAFJ-UHFFFAOYSA-N 468.267 4.391 5 50 JIBA COc1cccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2F)c1 2325899708 SAPIFXYHAHGCNH-UHFFFAOYSA-N 460.443 4.187 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1064738 UQBKJWISOTZRJE-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3n2)cc1 2998612 XWJFRZZXTVPLBK-UHFFFAOYSA-N 476.518 4.163 5 50 JIBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 247362134 ZVFYALXCWYEDMJ-XQUALCHDSA-N 483.455 4.007 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9096152 RAZQPGZZYQUCRE-QDBPJBAASA-N 466.493 4.351 5 50 JIBA CSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 15016346 SNSZCDSWQHEBIY-HNNXBMFYSA-N 462.285 4.140 5 50 JIBA CCOC(=O)c1ccc(OC)c(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2[N+](=O)[O-])c1 1875309203 XVJJHNAKQXJQSQ-UHFFFAOYSA-N 473.459 4.340 5 50 JIBA COCC[C@H]1CCN(C(=O)Cc2csc(NC(=O)c3cccs3)n2)c2cc([N+](=O)[O-])ccc21 1875350246 GJZBYIKVQIKGQR-CQSZACIVSA-N 486.575 4.465 5 50 JIBA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2Cl)CC1 9355122 TYFLKQQAWYERCP-UHFFFAOYSA-N 474.945 4.348 5 50 JIBA CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C 20214478 SHERWEXHKAMSNA-UHFFFAOYSA-N 489.867 4.010 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 101069252 DTPCIJHGHYIABG-HDICACEKSA-N 484.940 4.396 5 50 JIBA Cc1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(SC(=S)N3CCOCC3)n2)cc1 1785916 SGVATGTVEHNKQR-UHFFFAOYSA-N 483.579 4.285 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 2873885 LYVKTLPACGCYGW-UHFFFAOYSA-N 455.492 4.273 5 50 JIBA CCOC(=O)c1cc(C(=O)N[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)cc([N+](=O)[O-])c1 1875309234 ZNRJEISEQYCPBW-LJQANCHMSA-N 489.484 4.099 5 50 JIBA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1 9669089 IHXMTLZMMJMLFX-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(C4CCCC4)c3nc12 100628605 MKCGMTMTXSMABR-UHFFFAOYSA-N 468.966 4.038 5 50 JIBA CCOC(=O)c1ccnc(Nc2ccc(Oc3cccc(S(C)(=O)=O)c3)cc2)c1[N+](=O)[O-] 1875308861 CNQINUUFGCSWOH-UHFFFAOYSA-N 457.464 4.106 5 50 JIBA CCOc1ccc(N2C=C(C(=O)OC)C(c3ccc(Cl)c([N+](=O)[O-])c3)C(C(=O)OC)=C2)cc1 1122765 DKLGJHPSBVHPBJ-UHFFFAOYSA-N 472.881 4.365 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]12 1187649 WINGZDDIXIUBGN-ZOVQAKDCSA-N 452.466 4.043 5 50 JIBA O=C(Nc1ccc(I)cc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 15230474 NXEDJESNWIXOIP-UHFFFAOYSA-N 455.227 4.191 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl 16319388 LESAQKPCFSZCGR-QZTJIDSGSA-N 484.940 4.396 5 50 JIBA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3OC)cc2)cc1 16346863 CWYITRKSZMWGRO-UHFFFAOYSA-N 472.479 4.057 5 50 JIBA CC(C)(C)OC(=O)NCc1cn(-c2cccc(CN=c3ccc4ccc5cccnc5c4[nH]3)c2)nn1 1875353093 JIWFVXGAUDDHAJ-UHFFFAOYSA-N 481.560 4.422 5 50 JIBA CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)c1cccc([N+](=O)[O-])c1 8856189 QICCUKLBLZNNSU-IBGZPJMESA-N 462.911 4.374 5 50 JIBA CCOC(=O)N1CCC(n2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)CC1 16266347 XJQIAHXOLMCNKO-UHFFFAOYSA-N 468.535 4.390 5 50 JIBA COc1ccc(CC2CCN(C(=O)[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)CC2)cc1 109950557 WAMLWQFDBLYNCR-HSZRJFAPSA-N 487.984 4.493 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8682909 ZPEOIKJUMNGXOB-UHFFFAOYSA-N 469.485 4.003 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 2836205 FSUFEFZOMSTABY-UHFFFAOYSA-N 472.548 4.303 5 50 JIBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 9425872 DWYPCGNWLHNWKV-LSSDNNNWSA-N 454.482 4.348 5 50 JIBA Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 8738561 VTEUBCFKSXFXAB-CYBMUJFWSA-N 468.462 4.495 5 50 JIBA O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1cccc(Cl)c1 230045747 PDOWDAVQWWOSJZ-PGRDOPGGSA-N 454.870 4.273 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 1232088 SACOSHRZMLJGHU-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1 227233019 TVXUPODSUZCLEI-BHDDXSALSA-N 479.876 4.308 5 50 JIBA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 8952416 LAKBYFQQXLLZNN-UHFFFAOYSA-N 463.556 4.447 5 50 JIBA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 9720490 OLJFNDXPJYIZAQ-QGZVFWFLSA-N 479.364 4.455 5 50 JIBA Cc1ccc(NC(=O)CCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1Cl 2879696 PFPIJPOALJCNEF-UHFFFAOYSA-N 473.942 4.231 5 50 JIBA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 8832352 CJDZBLDCZDVOTO-UHFFFAOYSA-N 460.490 4.244 5 50 JIBA COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Br 9434747 OBQIGTIUDFTCOT-UHFFFAOYSA-N 488.260 4.347 5 50 JIBA COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1NC(=O)c1ccco1 1217485 KUXDRMBOFDCYMQ-UHFFFAOYSA-N 460.240 4.464 5 50 JIBA CCOc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1 1129337 PVOHMRPZZDEJAH-UHFFFAOYSA-N 489.937 4.481 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1Cl 2871920 UKEHBCJGKGSNMO-UHFFFAOYSA-N 481.939 4.158 5 50 JIBA COc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)c1 3106240 FAIXQHDGGZBXAU-UHFFFAOYSA-N 466.406 4.025 5 50 JIBA O=C(c1c(F)cccc1F)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 8856135 PGNMHVLNSYSKNS-UHFFFAOYSA-N 462.472 4.355 5 50 JIBA O=C(Nc1c(F)c(F)c(Br)c(F)c1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2781279 GNXVEMMUBCURRD-UHFFFAOYSA-N 463.141 4.004 5 50 JIBA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 2870536 UBINKGNJUBAXBM-RUZDIDTESA-N 478.501 4.417 5 50 JIBA CC1CCN(c2cc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c([N+](=O)[O-])cc2F)CC1 15724167 BUHBYASYCULROT-UHFFFAOYSA-N 462.472 4.211 5 50 JIBA Cc1cccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1104043 VDQBYRDMMQYMOF-UHFFFAOYSA-N 473.938 4.386 5 50 JIBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 8385434 ONXNQEQGJCBZHH-UHFFFAOYSA-N 480.590 4.069 5 50 JIBA Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 2851094 VDEZHJRASMFKCQ-UHFFFAOYSA-N 453.520 4.354 5 50 JIBA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 15822589 YPKFWGTWVIXQML-UHFFFAOYSA-N 474.517 4.208 5 50 JIBA CC(C)OC(=O)c1ccc(COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 1132805 SRARLKGGIJWRID-UHFFFAOYSA-N 483.498 4.350 5 50 JIBA O=C(CSc1nc2ccccc2s1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2324527 PAKQCRVMNQZRQU-UHFFFAOYSA-N 492.585 4.225 5 50 JIBA O=c1[nH]c(/C=C/c2cc(Br)ccc2OCc2c(F)cccc2Cl)c([N+](=O)[O-])c(=O)[nH]1 9235022 UPPGMYDDTDLKDT-GQCTYLIASA-N 496.676 4.276 5 50 JIBA O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCCN3CCOCC3)nn12 19902728 QNCOQILWXZFNGU-UHFFFAOYSA-N 471.586 4.259 5 50 JIBA CC(C)C[C@H](Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 8809750 FPYNJWMJOAMMBC-HNNXBMFYSA-N 450.835 4.320 5 50 JIBA biogenic,in-vitro Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 1232086 IWVXHVOXMLEOIV-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA COc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1 818160252 UFYAAUVKSPRSHI-MFKUBSTISA-N 451.486 4.433 5 50 JIBA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 7017423 YEBVXHQCZASGCZ-JLPGSUDCSA-N 454.486 4.206 5 50 JIBA CC(C)CNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-] 9971699 KOHVCGFAMGZWBP-UHFFFAOYSA-N 487.409 4.480 5 50 JIBA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl 15768249 SJFUSVKQHARMLA-DEDYPNTBSA-N 465.849 4.356 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 101249642 ZYNABXIOFZNARH-QZTJIDSGSA-N 484.940 4.396 5 50 JIBA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1 229944529 XXIMKWSBZNDJIM-RBZQAINGSA-N 473.485 4.435 5 50 JIBA COc1ccccc1NC(=O)/C(=C\c1cc(OC)c(OC)cc1[N+](=O)[O-])NC(=O)c1ccccc1 22034124 USRYIVQCNBFKOQ-CPNJWEJPSA-N 477.473 4.030 5 50 JIBA C[C@H](c1ccccc1)n1c(=O)c2ccc3c(=O)n([C@H](C)c4ccccc4)c(=O)c4ccc(c1=O)c2c34 12383815 PTWIFWSODCQRJI-QZTJIDSGSA-N 474.516 4.284 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNc1nc(N2CCOCC2)nc2ccccc12 9313293 DQICENAVWPFHJD-UHFFFAOYSA-N 476.459 4.308 5 50 JIBA CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 13946044 VNSJNPWUQCEZJJ-UHFFFAOYSA-N 452.555 4.336 5 50 JIBA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1 2677904 QFOLMPFZCVBCTJ-HAVVHWLPSA-N 476.533 4.002 5 50 JIBA COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc4c(c3c2)C[C@H](C)CC4)cc1[N+](=O)[O-] 12112435 PFXHOBPHRGQIDQ-CYBMUJFWSA-N 458.492 4.216 5 50 JIBA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1 18247370 HNFJLCRNUKHINH-JEBQAFNWSA-N 484.892 4.214 5 50 JIBA O=C(NCc1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 2997399 PDRCZXJHZSJUSG-ODLFYWEKSA-N 470.279 4.038 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl 738385 JRMMEYKFXVFABS-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA O=c1c2cc3c(=O)n(-c4nc(SCc5ccccc5)n[nH]4)ccc3nc2ccn1Cc1ccccc1 40398958 TVLPYPSANFBSIE-UHFFFAOYSA-N 492.564 4.159 5 50 JIBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1C)CC2 1169959 BCRCLKXTCCERQY-AREMUKBSSA-N 462.502 4.474 5 50 JIBA CC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Br)cc1 4003252 BQANLCJVWMYESV-UHFFFAOYSA-N 493.383 4.322 5 50 JIBA Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)cccc2c1=O 1772492852 QTPDKLPWZMMSKF-HKUYNNGSSA-N 497.507 4.098 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1 12732678 QFOLMPFZCVBCTJ-QJOMJCCJSA-N 476.533 4.002 5 50 JIBA O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 4141586 RKLCWHXAOHCRMS-CAZKKTPXSA-N 475.298 4.498 5 50 JIBA biogenic O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21 12351531 BBSAAJIMRIRWEU-OAQYLSRUSA-N 477.429 4.037 5 50 JIBA in-vitro CSc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 16248812 XVSSRQFCWBUQJF-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA COC(=O)c1c(NC(=O)c2noc(C)c2COc2ccc([N+](=O)[O-])cc2)sc2c1CCC2 13641152 UZMLHAFXRDEKGE-UHFFFAOYSA-N 457.464 4.059 5 50 JIBA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)CC1 1136471 FCVGPNLRKRRVDP-UHFFFAOYSA-N 482.356 4.030 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 1232089 SACOSHRZMLJGHU-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 2859431 DJRPBTNMSJPKLQ-UHFFFAOYSA-N 469.567 4.429 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 9720476 ZWPCKVINWYCCQU-UHFFFAOYSA-N 484.283 4.431 5 50 JIBA CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 16161762 XPCXFNVFSBPKTO-UHFFFAOYSA-N 483.546 4.308 5 50 JIBA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl 1142168 RNMNUYCAHOQKTN-UHFFFAOYSA-N 488.875 4.230 5 50 JIBA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC 1158721 NFNJRGZAEXQQSU-DYESRHJHSA-N 490.306 4.066 5 50 JIBA O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC1)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 110118492 JEBMZWRRLOLQQU-QHCPKHFHSA-N 492.963 4.480 5 50 JIBA O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 2896057 CZTNOYABADVGOJ-CAZKKTPXSA-N 475.298 4.498 5 50 JIBA biogenic O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC1C2CC3CC(C2)CC1C3 9721079 CYDBIWXVXYYDNZ-UHFFFAOYSA-N 496.633 4.342 5 50 JIBA Cc1c(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 16448523 QWSYOXYQAQNTJM-SAPNQHFASA-N 479.496 4.262 5 50 JIBA CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 9891914 HQQBCSHEDHBYRB-UHFFFAOYSA-N 452.555 4.335 5 50 JIBA Cc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 16116107 MIYUAWPSCWIOOM-FYJGNVAPSA-N 478.482 4.324 5 50 JIBA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 16276310 SVTPPWKEAIGUBZ-UHFFFAOYSA-N 461.931 4.478 5 50 JIBA CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O 16400740 UWZGXSFUBHNWEM-UHFFFAOYSA-N 478.328 4.072 5 50 JIBA O=C1c2cc3cccc(Br)c3cc2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16672110 MFTJSJGKJJLOAO-UHFFFAOYSA-N 457.196 4.042 5 50 JIBA Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C 990730 KBBAIXODIQFPOQ-UHFFFAOYSA-N 462.458 4.269 5 50 JIBA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 1108589 RUJGCNRJOBXLPF-UHFFFAOYSA-N 473.441 4.496 5 50 JIBA CC[C@@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1 1143742 QFPPNELWLCUMMV-HXUWFJFHSA-N 458.426 4.214 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1[N+](=O)[O-] 2983540 HZMXGGCMSHDHQG-UHFFFAOYSA-N 463.475 4.324 5 50 JIBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 16384617 RVHLVBFTGJBXRK-UHFFFAOYSA-N 464.444 4.303 5 50 JIBA O=C(OCCOc1c(Br)cc(Br)c2cccnc12)c1ccc([N+](=O)[O-])[nH]1 2325710841 ZYCCBNICLZMXQJ-UHFFFAOYSA-N 485.088 4.232 5 50 JIBA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1 1186426 YMAXWISSFVOVRU-MRXNPFEDSA-N 465.691 4.277 5 50 JIBA COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 9463892 WBKIUEDDGRGACG-UHFFFAOYSA-N 469.501 4.176 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101941069 NOCKWGBESHHYHY-ZYNNUQKQSA-N 494.935 4.028 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9096149 RAZQPGZZYQUCRE-GMMLXXJASA-N 466.493 4.351 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1141878 NNLGVZQRJAJQST-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] 1446559 QWURJQFMGCSVOQ-MRXNPFEDSA-N 491.784 4.325 5 50 JIBA Cc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2978453 XXHQCVQRWPYLBI-UHFFFAOYSA-N 485.587 4.007 5 50 JIBA Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-] 9202732 MNEMYDOFOZTAPT-UHFFFAOYSA-N 470.478 4.003 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 4143313 GCVAQUZPSUFJLK-UHFFFAOYSA-N 465.453 4.278 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1Cc1ccccc1 143604957 JGMJWZMVMXJXCW-FDFHNCONSA-N 463.877 4.295 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C 2848279 RVXAQRWBLXOVLL-UHFFFAOYSA-N 484.559 4.139 5 50 JIBA Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1C 990729 RAMSJEPPLKCUGH-UHFFFAOYSA-N 462.458 4.269 5 50 JIBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(C4CCCCC4)c3nc12 100678249 KHGJFOLFVIEUAP-GOSISDBHSA-N 455.562 4.433 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137717767 MUBGMWLUYWCMQE-PCCBWWKXSA-N 467.840 4.438 5 50 JIBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1C(=O)O)CC2 13154108 CPDDBQBPGVENGG-HSZRJFAPSA-N 462.458 4.098 5 50 JIBA O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n1cc(Sc2ccccc2[N+](=O)[O-])cn1 2546743 YRSMUPZXMMTZLO-SFHVURJKSA-N 492.966 4.089 5 50 JIBA CCOc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 8763748 AHTPUOMFEOHCPN-MRXNPFEDSA-N 455.414 4.454 5 50 JIBA Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc23)cc1 9424347 QIECQLLXXLYJFY-UHFFFAOYSA-N 453.502 4.476 5 50 JIBA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 1126739 YOHZSUVIYYKPBV-DEOSSOPVSA-N 495.329 4.407 5 50 JIBA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1)c1ccccc1 2885249 GHXPEOIGLYNHEA-OAHLLOKOSA-N 489.937 4.305 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1 101942708 BOUKLERHQYFPIB-ZYNNUQKQSA-N 494.935 4.028 5 50 JIBA O=C1[C@H]2[C@@H](c3cccs3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 229968872 YTBKTEVAVYLOSN-IPMKNSEASA-N 455.879 4.361 5 50 JIBA Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1Cl 1206338 CVZZKLGZYQZMGG-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 250236760 GCLPWRIKMNFDHZ-QTZVNIFKSA-N 472.476 4.037 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9096097 XSLOCHLKEJRUTB-AYIBLLACSA-N 452.466 4.043 5 50 JIBA COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 859023 FRPOQVWFHVQOKM-QHCPKHFHSA-N 451.504 4.452 5 50 JIBA CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC 1158722 NFNJRGZAEXQQSU-UWJYYQICSA-N 490.306 4.066 5 50 JIBA CCN(CC)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 2853553 QOWYEXUYBUXDIX-FQEVSTJZSA-N 455.898 4.242 5 50 JIBA Cc1c(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cccc1[N+](=O)[O-] 1181222 ARTUATWFMBCRFP-UHFFFAOYSA-N 475.695 4.288 5 50 JIBA CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 1145012 STGKLZKMOJOOKZ-UHFFFAOYSA-N 455.492 4.355 5 50 JIBA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c([N+](=O)[O-])c1 16184019 LKOWWQGUEYZHCJ-UHFFFAOYSA-N 479.927 4.091 5 50 JIBA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 245247952 ZNSABAHOLSKQRR-DNVJHFABSA-N 459.458 4.045 5 50 JIBA CCOC(=O)c1c(NC(=O)c2ccc(SCC(=O)O)c([N+](=O)[O-])c2)sc2c1CCCC2 1895106 ANSCSAWOHRLSIO-UHFFFAOYSA-N 464.521 4.141 5 50 JIBA Cc1ccc(-c2nn(-c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1 9271758 MTZYZAOSBCTCKF-UHFFFAOYSA-N 455.518 4.021 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Sc1ccccn1 9720318 VAZNBSYHOJKZOH-UHFFFAOYSA-N 490.994 4.305 5 50 JIBA O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1cc(I)ccc1Cl 1181303 MJPKTCUAEIZDSZ-UHFFFAOYSA-N 479.658 4.119 5 50 JIBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(C)cc2)cc1 1118164 JYITTWRRRQWVTA-UHFFFAOYSA-N 483.546 4.444 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12 1187643 WINGZDDIXIUBGN-AYIBLLACSA-N 452.466 4.043 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 2987295 JRSSTBGFJRMHRN-VUUXHMSQSA-N 472.884 4.388 5 50 JIBA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 1160707 JYJNKXUDYAOLMV-UHFFFAOYSA-N 485.743 4.238 5 50 JIBA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 8666798 PCKPBDOSSWCUBA-SFHVURJKSA-N 470.532 4.168 5 50 JIBA aggregator CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] 9669134 FDDWNAGNWVQCTR-UHFFFAOYSA-N 474.517 4.208 5 50 JIBA Cc1sc2nc(-c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)nc(O)c2c1C 828400408 DTYDFZLEBQTOPO-UHFFFAOYSA-N 457.489 4.357 5 50 JIBA CCOC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 1189060 LSRLCAUGJPEHRU-JWGURIENSA-N 459.458 4.181 5 50 JIBA Cc1ccccc1CSCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 2814946 CFVHPAXGWCZIMH-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O 217659108 UJRKJUVDSDZYQG-HNNXBMFYSA-N 475.409 4.229 5 50 JIBA biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)c([N+](=O)[O-])c1 1172564 UXTACTRHSXMCOF-UHFFFAOYSA-N 470.865 4.217 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccc(F)cc2)cc1 2849401 SGDNUEPABSYERZ-UHFFFAOYSA-N 471.510 4.180 5 50 JIBA COc1ccc(N(C(=O)c2n[nH]cc2[N+](=O)[O-])C2(C(=O)Nc3ccccc3)CCCCC2)cc1 8854832 KJOUCNVVIXFODM-UHFFFAOYSA-N 463.494 4.315 5 50 JIBA O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 12649932 XCJBIUOAMZHYSD-UHFFFAOYSA-N 464.501 4.353 5 50 JIBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 9554203 RBRROVOHRWILTQ-UHFFFAOYSA-N 458.234 4.339 5 50 JIBA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2 2860796 QIFQCTHIABMWIH-JOCHJYFZSA-N 474.400 4.314 5 50 JIBA CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 12382252 IXNAPDUAAYDXFC-UHFFFAOYSA-N 488.654 4.220 5 50 JIBA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1080454 MCOGSJKTRHZHDN-JWQCQUIFSA-N 478.501 4.194 5 50 JIBA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1OC 252346762 AIJDFFXFTOATQM-PGBZWJAJSA-O 493.624 4.427 5 50 JIBA biogenic O=C(Nc1ccc(Br)cc1F)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12 2798397 IXVXFOSEAPOJPL-UHFFFAOYSA-N 456.231 4.458 5 50 JIBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccco2)cc1 22258171 JWECMGHGTAATNU-XQNSMLJCSA-N 463.490 4.454 5 50 JIBA Cc1cccc(CSCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 2993060 JWEFAWDELDIHEH-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 669881 CHYBKHJWFKTPLD-UHFFFAOYSA-N 499.545 4.063 5 50 JIBA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)cc1[N+](=O)[O-] 1172247 XUBQSWJESQTEDS-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1cccc([N+](=O)[O-])c1 2877752 XQMXCVCTXZEALR-UHFFFAOYSA-N 487.921 4.017 5 50 JIBA COc1cccc(-c2nc(-c3cc4c(cc3[N+](=O)[O-])OCO4)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526891 JNCGMZPPRDEOMG-UHFFFAOYSA-N 463.402 4.023 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2)c1 859506 ANPLMQVZNTUZRC-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 2842897 YIGFEZVADIYADS-SFHVURJKSA-N 491.481 4.393 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCn2ccnc2)cc1 8817851 WXEOUWJYHUMNBO-ULJHMMPZSA-N 499.527 4.337 5 50 JIBA CCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)N=C(Nc2ccc(F)c(Cl)c2)S1 9458348 KZAWATUETXJYPW-MRXNPFEDSA-N 466.878 4.225 5 50 JIBA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1 1121350 UZGPKUCHEVLTEK-UHFFFAOYSA-N 474.872 4.143 5 50 JIBA CCc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1153260 SRFYXHWGOXYMSO-UHFFFAOYSA-N 489.191 4.480 5 50 JIBA Cc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1[N+](=O)[O-] 1165995 IRDMJHVXDNVYFW-UHFFFAOYSA-N 454.508 4.475 5 50 JIBA O=c1/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)sc2nc3ccccc3n12 8836823 AYJRENWXPIUMOM-VCHYOVAHSA-N 468.288 4.388 5 50 JIBA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1 8856154 CWCNLUCASGUBDD-JCMHNJIXSA-N 458.474 4.107 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1 101247601 BOUKLERHQYFPIB-YKTUVVHCSA-N 494.935 4.028 5 50 JIBA O=C(c1ccccc1Cl)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 9891989 CVZYROOZYANJEK-UHFFFAOYSA-N 458.780 4.138 5 50 JIBA O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 229877162 HVWIMHKWGKNUJZ-PWRODBHTSA-N 494.301 4.408 5 50 JIBA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 1165977 LROSSWNHMUUWKJ-NTUHNPAUSA-N 467.503 4.365 5 50 JIBA CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1 9236568 MHUDJEOFOZZAFT-JOCHJYFZSA-N 466.582 4.446 5 50 JIBA C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1S(=O)(=O)c1ccc(Cl)cc1 9720449 IPQXOYSDTPFVAA-KRWDZBQOSA-N 479.002 4.138 5 50 JIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 16225673 SGKDKEJMSMLOQR-UHFFFAOYSA-N 463.874 4.221 5 50 JIBA O=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 25559673 NSEXOJQXXXEVED-UHFFFAOYSA-N 499.277 4.124 5 50 JIBA O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8743037 QJHYXYOYUDZDAN-UHFFFAOYSA-N 486.981 4.262 5 50 JIBA C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H](C)N1C(=O)c1ccccc1Br 8984998 OOGVANBLWPRPTC-CHWSQXEVSA-N 463.288 4.005 5 50 JIBA COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccc(C)cc1)CC2 716135 XBYDNYYXVDOBGL-SANMLTNESA-N 462.502 4.474 5 50 JIBA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1080455 MCOGSJKTRHZHDN-DQEYMECFSA-N 478.501 4.194 5 50 JIBA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc12 1129543 SPNSSLLYZUAGNL-UHFFFAOYSA-N 485.500 4.303 5 50 JIBA O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 2987934 GVZNJOIHXJRDCL-UHFFFAOYSA-N 483.527 4.350 5 50 JIBA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 9264622 IPULVLIYYVRJHX-XLTHYULKSA-N 465.487 4.196 5 50 JIBA COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc4c(c3c2)C[C@@H](C)CC4)cc1[N+](=O)[O-] 12112436 PFXHOBPHRGQIDQ-ZDUSSCGKSA-N 458.492 4.216 5 50 JIBA CCOC(=O)Cn1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 17299800 GBMSXGYRQBRSQK-RGVLZGJSSA-N 465.487 4.349 5 50 JIBA CC(C)(F)COc1ccc2c(c1)CCN(C(=O)c1cc(Br)c(N)c([N+](=O)[O-])c1)C2 2325828278 CMQRTIMGTAUJRS-UHFFFAOYSA-N 466.307 4.265 5 50 JIBA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 16293281 MTNGIOKPKWRBLC-UHFFFAOYSA-N 458.518 4.426 5 50 JIBA O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 15799446 VLLDQLNHMLHSNK-UHFFFAOYSA-N 472.876 4.104 5 50 JIBA COc1ccc(CC2CCN(C(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)CC2)cc1 109950554 WAMLWQFDBLYNCR-QHCPKHFHSA-N 487.984 4.493 5 50 JIBA COc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 1122310 UPLXLXIKUWRGMN-MRXNPFEDSA-N 476.312 4.443 5 50 JIBA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1cc([N+](=O)[O-])cn1 1212689 OKWXLWDRYUNJFP-QHCPKHFHSA-N 459.462 4.208 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ccc2[N+](=O)[O-])n1 4003308 XKJUEJLUOUOXBT-UHFFFAOYSA-N 484.354 4.122 5 50 JIBA COc1ccc(Oc2cc(NC(=O)c3c(Br)c(C)nn3C)cc([N+](=O)[O-])c2)cc1 653776 WDQHJVOEKKOURB-UHFFFAOYSA-N 461.272 4.452 5 50 JIBA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2805131 QLQAMDGZVUMLAD-UHFFFAOYSA-N 454.430 4.276 5 50 JIBA COCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 2855438 CZFSQKFZDFRYEV-SFHVURJKSA-N 473.279 4.045 5 50 JIBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)n1 1893759 OSMULYVMXGIFLI-UHFFFAOYSA-N 483.531 4.269 5 50 JIBA O=[N+]([O-])c1ccc(N(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c2nonc12 71773451 WBROPDACWHVGSC-UHFFFAOYSA-N 496.531 4.025 5 50 JIBA CCOC(=O)[C@@H](NC(=O)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccccc1 2759300 ZZGWINRXZZWVEW-FQEVSTJZSA-N 458.854 4.454 5 50 JIBA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 8398264 BTGZGKOIQSZNMB-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2[N+](=O)[O-])C3=O)cc1 16161513 ASOCPHMGRBQMTF-UHFFFAOYSA-N 472.453 4.306 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 1148132 ZCOGISCLRFAOTF-UHFFFAOYSA-N 483.546 4.439 5 50 JIBA aggregator COc1cc2ccc3c(CCN(C)C(=O)[C@H]4CCCO4)cc(OC)c(OC)c3c2cc1OC 263586736 XIPSVCPYLHGOFL-HXUWFJFHSA-N 453.535 4.207 5 50 JIBA biogenic Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1 9892035 HXEPMAWBIKYWOA-UHFFFAOYSA-N 453.351 4.047 5 50 JIBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 8781218 CUWAFIXVUQIESL-UHFFFAOYSA-N 466.563 4.026 5 50 JIBA O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 1058721 DVTLYNQARALBQT-UHFFFAOYSA-N 486.937 4.472 5 50 JIBA O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12860686 TZXJXFRYSYWIHJ-UHFFFAOYSA-N 474.542 4.129 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 15823159 QMYWDRDXLIXRRB-UHFFFAOYSA-N 493.585 4.271 5 50 JIBA CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 5615681 HKSZLNNOFSGOKW-HMWZOHBLSA-N 466.541 4.354 5 50 JIBA in-vitro O=C(O)c1cccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 100246337 VAZANIDHDGBFOE-UHFFFAOYSA-N 467.350 4.105 5 50 JIBA O=C(N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2 16393863 HXYCRQITNIKUKH-UHFFFAOYSA-N 456.562 4.199 5 50 JIBA CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 4144164 NOCIFRGXWATNRL-QZGUCNERSA-N 476.643 4.083 5 50 JIBA C[C@@H](Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9348140 GXMRPVBBBWVSKW-HXUWFJFHSA-N 480.590 4.420 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 16188701 SMRLXRCRJOQFJN-UHFFFAOYSA-N 475.910 4.334 5 50 JIBA COC(=O)[C@@H]1c2ccccc2CN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 95802922 ARFRFDYSPZZZGR-QHCPKHFHSA-N 462.458 4.053 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 2987294 JRSSTBGFJRMHRN-ZQFKLAOWSA-N 472.884 4.388 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101241310 NOCKWGBESHHYHY-KDIGXEEGSA-N 494.935 4.028 5 50 JIBA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 238950588 YTBKTEVAVYLOSN-GUDVDZBRSA-N 455.879 4.361 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])n1 9334313 XXUGWPRWESQXRG-UHFFFAOYSA-N 484.354 4.122 5 50 JIBA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 13153097 DQSUOTPHIOESHK-UHFFFAOYSA-N 453.502 4.476 5 50 JIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 15836017 WSCBQOLFOWFSKC-UHFFFAOYSA-N 493.585 4.271 5 50 JIBA CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 1160567 NXRFEAGEZRUIRV-XBTXGSBDSA-N 450.856 4.496 5 50 JIBA CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)n(C)n1 20214474 OTGXFFPGTIAYIX-UHFFFAOYSA-N 489.867 4.010 5 50 JIBA CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1Cl 1875332644 CIVOPYFWEWBAQA-DAIAYTDJSA-N 457.980 4.268 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2F)cc1 2854698 YZJPTBJOGDQIFN-UHFFFAOYSA-N 457.483 4.185 5 50 JIBA C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 9891965 NCQRDNQLBPGBPT-NSHDSACASA-N 464.758 4.454 5 50 JIBA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1OC 252346763 AIJDFFXFTOATQM-QZGPKSQQSA-O 493.624 4.427 5 50 JIBA biogenic CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 12381899 LOLNEESOXQGBPX-UHFFFAOYSA-N 462.506 4.412 5 50 JIBA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 15856263 VXKZZZKLVQVNMM-ZHACJKMWSA-N 458.503 4.164 5 50 JIBA CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 2860750 CSWABCLRHLTPOJ-INIZCTEOSA-N 482.566 4.045 5 50 JIBA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 4017686 GQIDNSYNXBVCFJ-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA O=C(CNC(=O)c1ccc(Br)o1)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 1136135 JLHJLLJWMKEPKU-UHFFFAOYSA-N 475.251 4.216 5 50 JIBA O=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)F)c([N+](=O)[O-])c2)cc1[N+](=O)[O-])C(F)(F)F 20435790 BGCWYVGXNBWZRE-UHFFFAOYSA-N 480.277 4.095 5 50 JIBA biogenic Cc1cc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)c([N+](=O)[O-])cc1C 16676107 GDUWDPKTCKTCMK-LSCVHKIXSA-N 497.330 4.399 5 50 JIBA O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 22184648 ZYUKCZSPAFCYPT-XDHOZWIPSA-N 470.279 4.038 5 50 JIBA O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n1cc(Sc2ccccc2[N+](=O)[O-])cn1 4531436 YRSMUPZXMMTZLO-GOSISDBHSA-N 492.966 4.089 5 50 JIBA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 1074859 OMUDAYHUNWJCLE-UHFFFAOYSA-N 462.380 4.331 5 50 JIBA CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 2844557 UWPRUSUNGMBVIK-UHFFFAOYSA-N 469.519 4.136 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCCCCC2)c1 1164354 VDLOMXSYGYMINM-UHFFFAOYSA-N 482.356 4.174 5 50 JIBA COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccc1O 100556867 CGYAOMSBLPPIPR-MKMNVTDBSA-N 463.358 4.473 5 50 JIBA COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1C(=O)O)CC2 13154107 CPDDBQBPGVENGG-QHCPKHFHSA-N 462.458 4.098 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101241306 NOCKWGBESHHYHY-YKTUVVHCSA-N 494.935 4.028 5 50 JIBA COc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OCc1ccccc1 19889216 AIHGGJNUNKMUHO-UHFFFAOYSA-N 461.518 4.140 5 50 JIBA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 227092404 DNHIPCVCHGGQRF-HAUPEQAHSA-N 497.507 4.232 5 50 JIBA CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 20214693 HTWPOUNIFZNOIK-UHFFFAOYSA-N 487.439 4.057 5 50 JIBA Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 1232138 UJYLUUVKNMLDJA-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2855906 TXAYRGBKCQZUGW-UHFFFAOYSA-N 455.492 4.100 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccccc2)cc1Cl 1051036 UZUWFFMQSANVFE-UHFFFAOYSA-N 489.937 4.086 5 50 JIBA C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1 239425919 VLTGEVJITMKZCE-SVMVAKDDSA-N 465.550 4.428 5 50 JIBA aggregator CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9058806 UPZLMHWBGWTKLC-UHFFFAOYSA-N 499.545 4.145 5 50 JIBA COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 16195963 JGUDVOGRRDRKMH-UHFFFAOYSA-N 450.451 4.301 5 50 JIBA O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 250236758 GCLPWRIKMNFDHZ-KWNHSTDBSA-N 472.476 4.037 5 50 JIBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 14166455 IWWICKYQMIIGDJ-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA CCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl 25580101 DASOYCWXBMLHMN-LLVKDONJSA-N 492.610 4.256 5 50 JIBA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 16399656 VBOOZEBKXBBBQV-UHFFFAOYSA-N 472.545 4.061 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 12364018 CUTPVHCVIAEXMA-VUUXHMSQSA-N 472.884 4.388 5 50 JIBA COc1ccc(S(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C)c(C)c2O)cc1 3620706 UKHAURAMAQSNSH-UHFFFAOYSA-N 456.476 4.011 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 870063 KXWBYNFHEVZJDX-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1cc2c(cc1Br)OCO2 8424904 WSDPYAVCNCWCTQ-DXNYSGJVSA-N 451.616 4.084 5 50 JIBA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@@H]2C1 100794407 OWFNTBBKSTWTDP-JEBQAFNWSA-N 484.892 4.214 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 854563 TXNGPRXOSCDZIC-UHFFFAOYSA-N 463.874 4.221 5 50 JIBA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16319620 IHNZEUKCGAGPES-HNNXBMFYSA-N 455.540 4.465 5 50 JIBA Cc1cc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC(=O)NC1CCCCC1 16320103 PTYKLIRPKBJVON-UHFFFAOYSA-N 481.958 4.185 5 50 JIBA Cc1cc2nc(-c3ccccc3)cc(C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2cc1C 2325862302 PJUKSPNKJMMRCF-CLJLJLNGSA-N 471.513 4.251 5 50 JIBA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC 1158723 NFNJRGZAEXQQSU-LAUBAEHRSA-N 490.306 4.066 5 50 JIBA CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1119158 CNTYYCAEUUOELK-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 245329165 XXIMKWSBZNDJIM-WXFUMESZSA-N 473.485 4.435 5 50 JIBA O=C(NCc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 8809384 UCMVQXPTOQUVJN-KGENOOAVSA-N 480.318 4.445 5 50 JIBA COc1cccc(NC(=O)CSc2nnc(Cn3c4ccccc4c(=O)c4ccccc43)n2C)c1 12427813 SHFURRMSKBSBFD-UHFFFAOYSA-N 485.569 4.071 5 50 JIBA O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 18271109 YXGYLWSJRHXBSA-UHFFFAOYSA-N 465.941 4.359 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12 1212254 ABPBVTHPIVGJID-ZOVQAKDCSA-N 452.466 4.043 5 50 JIBA O=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c([N+](=O)[O-])c1 101132552 QCBGFGHYPZOWFU-ROUUACIJSA-N 470.913 4.088 5 50 JIBA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Br 1196239 LWNNJKPKCNHMLU-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 12364016 CUTPVHCVIAEXMA-FGEXJBCWSA-N 472.884 4.388 5 50 JIBA O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229609136 JAPIBSOVPODGCJ-NMXJZEHHSA-N 499.483 4.314 5 50 JIBA CCOc1cc([C@@H]2[C@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@H]2CCCO2)cc(Cl)c1OC 245224991 JVECPFSADRJXID-ZNLUXHQJSA-N 476.913 4.165 5 50 JIBA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2796809 ORJSNQPGRGSHDO-UHFFFAOYSA-N 499.300 4.238 5 50 JIBA CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(Br)c1 9290500 SYWVFFGOKHSNLF-UHFFFAOYSA-N 476.371 4.382 5 50 JIBA O=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1 16361692 QCBGFGHYPZOWFU-QZTJIDSGSA-N 470.913 4.088 5 50 JIBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 9113737 APYWIVGCSHDTBJ-UHFFFAOYSA-N 460.509 4.259 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1 230435201 RADGSAFFTXGRGW-MZLPPYGWSA-N 457.482 4.400 5 50 JIBA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 2830729 AQWSOPYHOPJDAZ-HSZRJFAPSA-N 481.302 4.365 5 50 JIBA COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 2890511 MDFQSTLQZNURFH-UHFFFAOYSA-N 488.504 4.116 5 50 JIBA Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 8453634 LRPWOQCGBAOYNR-UHFFFAOYSA-N 460.244 4.071 5 50 JIBA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl 15768063 QXNSENMKKMXMKH-UDWIEESQSA-N 465.849 4.356 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 1147046 BDAUXCMZJFGSJL-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2879923 YSJMQDIZXXQKKL-UHFFFAOYSA-N 480.274 4.211 5 50 JIBA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 3014705 AQPRDECDHZPKBP-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccco2)cc1 16115304 CVDRAOPHFKKRKG-XQNSMLJCSA-N 463.490 4.454 5 50 JIBA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)C(=O)[C@H]2C1 239090962 HNFJLCRNUKHINH-XWIAVFTESA-N 484.892 4.214 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 13304280 QHJGUECEBZVYJY-CTKMWPNLSA-N 478.461 4.491 5 50 JIBA O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 1162415 YVFMTEHWXMDVKN-UHFFFAOYSA-N 457.483 4.037 5 50 JIBA Cc1cccc(Oc2cc(NC(=O)c3c(I)cnn3C)cc([N+](=O)[O-])c2)c1 2735535 KJJGRMYNCVDODH-UHFFFAOYSA-N 478.246 4.286 5 50 JIBA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCC(C)C)cc1 4820494 FLQVSAHIDMTIPG-HMAPJEAMSA-N 463.490 4.407 5 50 JIBA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)C(C)C)cc1 627925 RLVUROCUUPCXMH-HSZRJFAPSA-N 465.527 4.163 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1[N+](=O)[O-] 2064400 VVBPZPKIZSENHL-UHFFFAOYSA-N 464.503 4.291 5 50 JIBA CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2977495 PTOFXQSSRVPHAB-OAQYLSRUSA-N 467.507 4.402 5 50 JIBA C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O)c1ccccc1 100542292 AGEZYSZSYKZUGK-LLVKDONJSA-N 462.374 4.114 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Br)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137612094 FUSSFLYMQUTXSK-PCCBWWKXSA-N 494.301 4.408 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)n1C 2861448 URJMVYFEZPUPMD-UHFFFAOYSA-N 467.551 4.220 5 50 JIBA O=C(c1cccc(Br)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15799293 KKCOGDQBGYOOFH-UHFFFAOYSA-N 458.234 4.339 5 50 JIBA C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](C)N1C(=O)c1ccccc1Br 8984996 OOGVANBLWPRPTC-STQMWFEESA-N 463.288 4.005 5 50 JIBA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 238923878 PXQIWNKHRHOWMU-XPWALMASSA-N 459.458 4.045 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 239425642 UXNWNZJOCAUWAY-ZYNNUQKQSA-N 494.935 4.028 5 50 JIBA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]23C)cc1 239310215 IFZCGEDPQUXAFJ-WRALFONMSA-N 459.458 4.045 5 50 JIBA O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 250243313 KHGJPCWPNIHJJJ-KWNHSTDBSA-N 472.476 4.037 5 50 JIBA O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 8934191 YSYSIJQJRCQWLY-SFQUDFHCSA-N 470.279 4.038 5 50 JIBA COc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c([N+](=O)[O-])cc1OC 22077930 OZKXISRQLYQYFZ-DEOSSOPVSA-N 474.521 4.118 5 50 JIBA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16319622 IHNZEUKCGAGPES-OAHLLOKOSA-N 455.540 4.465 5 50 JIBA CC(C)c1ccc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 1891979 HSTUHNDHJZHYPK-UHFFFAOYSA-N 461.521 4.025 5 50 JIBA Cc1cccc(Cn2cc(NC(=O)c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)cc3)cn2)c1 2809417 CEASIJJXDKXISP-UHFFFAOYSA-N 450.886 4.299 5 50 JIBA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc([N+](=O)[O-])ccc21 22064624 BQPPOWMXCZRFHE-UHFFFAOYSA-N 461.382 4.013 5 50 JIBA in-vitro CCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1 55028189 IQEVABMKEFLFJY-WWYCCCFESA-N 463.494 4.188 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 105760241 RNKAWJOZSVKAQU-UHFFFAOYSA-N 468.338 4.315 5 50 JIBA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 672535 AUJDMBVUMHQBMT-UHFFFAOYSA-N 477.702 4.385 5 50 JIBA CSc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 16214063 NEEVMILPKDRUJK-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA Cc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1 2730679 FDKJPGUZGVQHRE-UHFFFAOYSA-N 465.326 4.295 5 50 JIBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 9721007 LJWNQLDILZEDNM-UHFFFAOYSA-N 489.551 4.023 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1[N+](=O)[O-] 2978648 CXVRMVLAVKKPIE-UHFFFAOYSA-N 464.503 4.291 5 50 JIBA O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)c2c(n3c4ccccc4nc3n(Cc3ccccc3F)c2=O)N1 12375597 NDHRIAYRRXDDKX-GOSISDBHSA-N 483.459 4.219 5 50 JIBA COC(=O)c1c(C(=O)OC)c2cc(-c3cccc(C)c3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1 1100689 XJOBIEZUOZDZOB-UHFFFAOYSA-N 473.441 4.022 5 50 JIBA Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 8892083 QMOUWOOBXLIEAZ-ZDUSSCGKSA-N 471.128 4.288 5 50 JIBA O=[N+]([O-])c1cccc(CN(c2nnc([C@@H]3COc4ccccc4O3)n2C[C@@H]2CCCCO2)C2CC2)c1 2325840214 UBERIRCONQYZGK-URXFXBBRSA-N 491.548 4.437 5 50 JIBA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl 1174645 UTJJVVMGKYCDTB-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1nc2ccccc2s1 2840890 BHHFINQCKWZWRE-YRSZXAOTSA-N 453.479 4.081 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2ccnc2)cc1 9086201 OFULDLDXRNWSDO-QJOMJCCJSA-N 499.527 4.337 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1[N+](=O)[O-] 2979653 UBBSQVQEFRIGQN-UHFFFAOYSA-N 464.459 4.244 5 50 JIBA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)c1 4017699 YZCHDFGSVVZHBH-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1N1CCCC1 9008910 KHGQYABSLLCWMW-UHFFFAOYSA-N 465.432 4.449 5 50 JIBA COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2ccccc2)cc1 22078935 UJVWYBIWANHRCR-MOSHPQCFSA-N 477.473 4.030 5 50 JIBA CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)N(C)C1=S 1111922 HUKUWZYPBIBHGA-BOPFTXTBSA-N 476.352 4.356 5 50 JIBA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=S)N1 1185987 WAODOGMPINUXQP-MRXNPFEDSA-N 481.759 4.442 5 50 JIBA O=c1c2c3nc4ccccc4nc3n(-c3cccc(Br)c3)c2ncn1C[C@H]1CCCO1 8834540 OZYZWLGXAYNQIX-MRXNPFEDSA-N 476.334 4.225 5 50 JIBA CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC 13544783 RBFSPQDASPEAID-HXUWFJFHSA-O 482.575 4.222 5 50 JIBA in-vitro CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(OC)c(OC)c3)cc12 25623549 NRRAKGDSJMVRCQ-UHFFFAOYSA-N 475.457 4.334 5 50 JIBA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O 979859 PBMXHCPJHOYFTH-NVNXTCNLSA-N 481.280 4.217 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 2743101 HTKBDHQLFUZYIU-UHFFFAOYSA-N 483.893 4.245 5 50 JIBA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)NC3=O 13958189 MNMKYPUHAJAALG-INIZCTEOSA-N 478.412 4.224 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 101063284 SHGHZYMPMRPCOP-YKTUVVHCSA-N 494.935 4.028 5 50 JIBA COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 837072 PKJVKVJOLKDECX-UHFFFAOYSA-N 465.506 4.159 5 50 JIBA O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccn3)c2)CC1 9971671 BUPHALJOVHALJH-UHFFFAOYSA-N 451.914 4.218 5 50 JIBA CCn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cccc([N+](=O)[O-])c2)c2ccccc21 334157877 WKQRCZJTEDVHBT-UHFFFAOYSA-O 475.510 4.421 5 50 JIBA O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907535 DJHPSQMMPSHGED-UHFFFAOYSA-N 464.432 4.377 5 50 JIBA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 4558622 ZSWMAYIWAYRKAL-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)NC3=O 13958191 MNMKYPUHAJAALG-MRXNPFEDSA-N 478.412 4.224 5 50 JIBA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1 14008947 KHVHHMGEFLQVOS-UHFFFAOYSA-N 491.566 4.225 5 50 JIBA O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(F)cc1 245247816 XUFBQHDQWQSUOO-PWRODBHTSA-N 467.840 4.438 5 50 JIBA COc1ccc(-c2nc3ccccc3n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1 1444409 YSEQHQSYGOBFIJ-UHFFFAOYSA-N 462.509 4.381 5 50 JIBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)cs1 20214697 HQOKJRAKJKQEGX-UHFFFAOYSA-N 468.358 4.428 5 50 JIBA COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2994697 VOQHISXAXNDXNU-JCMHNJIXSA-N 460.442 4.406 5 50 JIBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1 55552692 UXWTVHASWHZCTR-UHFFFAOYSA-N 499.615 4.188 5 50 JIBA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1[N+](=O)[O-] 1152980 TZTPLIQDIFJPPP-HSZRJFAPSA-N 491.504 4.036 5 50 JIBA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Oc1ccccc1 2864585 DRWMCWMNDQXXFB-QHCPKHFHSA-N 487.468 4.202 5 50 JIBA O=C(Nc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 104239172 JLRXOEQSBKMNHJ-UHFFFAOYSA-N 468.338 4.315 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1 1066470 HSVSYNIKYATEKS-UHFFFAOYSA-N 460.899 4.117 5 50 JIBA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 8682844 PCKPBDOSSWCUBA-GOSISDBHSA-N 470.532 4.168 5 50 JIBA aggregator O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 9438788 XULWINXXJWRCON-KGENOOAVSA-N 460.515 4.267 5 50 JIBA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 9425882 YAGTXTCJHDSYLG-XWYWGPMTSA-N 454.482 4.348 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)NC2CCCCC2)c1 22130648 JLVASHCOIFKNES-UHFFFAOYSA-N 482.356 4.221 5 50 JIBA CC(C)c1ccc(-c2nn3c([C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)nc4ccccc4c3nc2=O)cc1 241884891 SYOBCLVMHFSHPJ-YHDSQAASSA-N 452.514 4.418 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl 101067099 UXNWNZJOCAUWAY-KDIGXEEGSA-N 494.935 4.028 5 50 JIBA CN(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862985 BCPBHKIZQDTTBC-UHFFFAOYSA-N 479.864 4.306 5 50 JIBA CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)Cc1nc2cc([N+](=O)[O-])ccc2nc1C(=O)N(C)C 25584703 WOBOYKREIBBEJJ-UHFFFAOYSA-N 491.548 4.237 5 50 JIBA Cc1nn(Cc2ccc(C(=O)Nc3cnn(COc4ccc(Cl)cc4)c3)o2)c(C)c1[N+](=O)[O-] 2786163 ZBBJBLVACFOMBU-UHFFFAOYSA-N 470.873 4.188 5 50 JIBA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(C)cc5[N+](=O)[O-])o4)nc3c2c1C 2799694 XQRRSESDGIOLRN-UHFFFAOYSA-N 479.474 4.490 5 50 JIBA COc1c(C)cc(Br)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 16269663 CXKFZFOMMXNDQI-UHFFFAOYSA-N 468.735 4.290 5 50 JIBA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O 1054145 IWIAIHLRANDYGP-UHFFFAOYSA-N 466.247 4.410 5 50 JIBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 15685095 DWYPCGNWLHNWKV-DDBVPJQNSA-N 454.482 4.348 5 50 JIBA CC(=O)Nc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 101506874 JPUMATZRAIJIEG-UHFFFAOYSA-N 480.393 4.366 5 50 JIBA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccc([N+](=O)[O-])cc1 830339 AMODUEXCDVOONC-UHFFFAOYSA-N 464.817 4.089 5 50 JIBA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 2843863 LZMMKVWQEBCXOL-UHFFFAOYSA-N 476.518 4.081 5 50 JIBA COc1ccc(S(=O)(=O)Nc2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2F)cc1 2325899411 CKTWYXXFNXAXQB-UHFFFAOYSA-N 460.443 4.187 5 50 JIBA O=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)s1 916183504 PURVQNDSKLUHGD-UHFFFAOYSA-N 459.530 4.193 5 50 JIBA COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396719 SCHLRONGMWDJDI-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA COc1ccc(CNC(=O)c2cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n2)cc1 1209719 DEVRHKJWRXNDCK-UHFFFAOYSA-N 471.395 4.262 5 50 JIBA Cc1cc(=O)oc2c(I)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12 1180581 IBSFYWXIBYBGHC-UHFFFAOYSA-N 485.617 4.487 5 50 JIBA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 16383148 IVLHZTGRLWDNOQ-UHFFFAOYSA-N 483.527 4.350 5 50 JIBA CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 8396683 VATHYYYWOLEEEW-UHFFFAOYSA-N 499.545 4.145 5 50 JIBA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 9261018 DFACKIHETGHMON-PVGUKEHMSA-N 486.502 4.170 5 50 JIBA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1080453 MCOGSJKTRHZHDN-RPBOFIJWSA-N 478.501 4.194 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc([N+](=O)[O-])c2)cc1 2844563 XVGRGJMMKXPVFM-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 16426682 RXPNPTUFHSZFHE-UHFFFAOYSA-N 454.870 4.056 5 50 JIBA CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2966868 HQOMJSOOEYMNIH-XNTDXEJSSA-N 466.518 4.090 5 50 JIBA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3C2=O)c([N+](=O)[O-])c1 16215601 PNUJKFDGTZMSNY-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc2c1CCCCC2 672777 HUFBNKFDFCSYKP-UHFFFAOYSA-N 454.508 4.209 5 50 JIBA O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2856876 DQMSYSRBZLUPMF-UHFFFAOYSA-N 463.581 4.031 5 50 JIBA O=C(Nc1ccc(C[C@H](F)CO)cc1)c1cccnc1N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 1875361042 OGFYLEJMZRPNIW-IBGZPJMESA-N 494.523 4.163 5 50 JIBA Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)c1 9191553 CIZXPEKJUDEVAN-UHFFFAOYSA-N 456.546 4.428 5 50 JIBA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccc([N+](=O)[O-])cc1 8823194 MUJJMDKZCSOSBS-UHFFFAOYSA-N 494.352 4.192 5 50 JIBA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 1073208 UOHOXSPUYUHTRZ-UHFFFAOYSA-N 475.379 4.362 5 50 JIBA Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccccc2[N+](=O)[O-])cc1 2865718 MKKCMTLZHJRPFY-UHFFFAOYSA-N 457.508 4.215 5 50 JIBA O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1ncc([N+](=O)[O-])s1 8855041 UERLXJXHQFSNBI-UHFFFAOYSA-N 477.531 4.123 5 50 JIBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 2668441 JFZASJMIGJSKFF-UHFFFAOYSA-N 455.492 4.076 5 50 JIBA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 101157126 OAHWDTQRGQNEJU-BHIFYINESA-N 479.876 4.308 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1 2872001 BQTUXRVYFMJTKF-UHFFFAOYSA-N 455.492 4.030 5 50 JIBA aggregator Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1Cl 101062154 QKYSDBUBAUMARI-QZTJIDSGSA-N 482.924 4.172 5 50 JIBA CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(CC)CC)c1C 997954 YVORHNLFHAIIIW-JLHYYAGUSA-N 459.524 4.275 5 50 JIBA Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1 1127614 BMSDFJXSPRMMCF-UHFFFAOYSA-N 459.531 4.388 5 50 JIBA CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1 9581096 BJEIMKBZXOUZMQ-UHFFFAOYSA-N 469.523 4.032 5 50 JIBA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 2836409 JMVVRYIIHKVWNT-HNNXBMFYSA-N 455.540 4.465 5 50 JIBA Cc1c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-] 2884731 IGDHTGRBSGBRTJ-UHFFFAOYSA-N 487.965 4.429 5 50 JIBA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1080572 PQFOQVZGVISIFA-RPBOFIJWSA-N 462.502 4.494 5 50 JIBA Cc1ccccc1Cn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1 2809640 NKZLBAAVSCQWSV-UHFFFAOYSA-N 450.886 4.299 5 50 JIBA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1 1159295 IBGQYJXPZGVHTM-OAQYLSRUSA-N 458.426 4.214 5 50 JIBA Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)OC(C)C 668884 JMFKTNNFAWQXAU-UHFFFAOYSA-N 453.904 4.137 5 50 JIBA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1122104 DFMYAIULSPQBKL-UHFFFAOYSA-N 459.911 4.467 5 50 JIBA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(C)c([N+](=O)[O-])c1 2921164 OAYNXVUGHQHDMY-UHFFFAOYSA-N 480.517 4.405 5 50 JIBA CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 9113760 XEOQXLRHZQQVGW-UHFFFAOYSA-N 450.495 4.161 5 50 JIBA O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1cccc(Br)c1 16192661 QVJMOQLKGSTHST-UYRXBGFRSA-N 458.312 4.141 5 50 JIBA CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 3814434 HKSZLNNOFSGOKW-FYTWVXJKSA-N 466.541 4.354 5 50 JIBA biogenic,in-vivo O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 2976809 NDKLSVYFGHDIFO-NRFANRHFSA-N 466.877 4.015 5 50 JIBA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c1 1166805 JIRRCQBBOODTNB-AWNIVKPZSA-N 483.502 4.065 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1[N+](=O)[O-] 1174647 CEYCONBUXCKWEN-UHFFFAOYSA-N 452.330 4.500 5 50 JIBA CCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl 25580096 DASOYCWXBMLHMN-NSHDSACASA-N 492.610 4.256 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1 14185952 MUCDVTKMTRJMLN-UHFFFAOYSA-N 493.585 4.271 5 50 JIBA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137900241 MUBGMWLUYWCMQE-PWRODBHTSA-N 467.840 4.438 5 50 JIBA O=C(O)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c([N+](=O)[O-])c1 958527999 KVIAXFYRJNFHFJ-UHFFFAOYSA-N 473.485 4.364 5 50 JIBA O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 2876200 CBFOJUIUXZPTLE-UHFFFAOYSA-N 465.487 4.417 5 50 JIBA COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Br 9252980 HZIXOOADRGQSKE-QGZVFWFLSA-N 473.370 4.111 5 50 JIBA COc1ccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1 8829879 ZLCYTEYQQQOMJD-DEDYPNTBSA-N 477.473 4.030 5 50 JIBA CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 9262262 CQJVGUVAYYEJBN-UHFFFAOYSA-N 482.566 4.043 5 50 JIBA Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1 138199547 VHELISWGWCTBCI-UHFFFAOYSA-N 495.966 4.467 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cccc(C)c2)cc1 1134998 RDGZVUNUHGVQCT-UHFFFAOYSA-N 453.520 4.041 5 50 JIBA Cc1nn(CCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] 2797927 HQTNEEKKIUNGIG-AWEZNQCLSA-N 453.572 4.454 5 50 JIBA CCOC(=O)c1ccc(COC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(Br)c1 16320064 VXLRLCRTSJTFAP-UHFFFAOYSA-N 493.310 4.305 5 50 JIBA Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1C(=O)OC(C)C 656639 VAZQBKPRCAMZNM-UHFFFAOYSA-N 453.904 4.137 5 50 JIBA Cc1onc(C(=O)Nc2ccc(N3CCCCC3)c3nonc23)c1COc1ccc([N+](=O)[O-])cc1 13641779 ILAGDNLKDYPFDE-UHFFFAOYSA-N 478.465 4.249 5 50 JIBA COc1ccc(Cn2ccc3nc4ccn(Cc5ccccc5Cl)c(=O)c4cc3c2=O)cc1 40398803 XZUQBSILGNFZJG-UHFFFAOYSA-N 457.917 4.470 5 50 JIBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1 100254810 FVJXDTBNSYDNFS-UHFFFAOYSA-N 462.575 4.084 5 50 JIBA O=C1[C@H]2[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(Br)cc1 245312579 WBNRSNDIXOEGFN-PWRODBHTSA-N 494.301 4.408 5 50 JIBA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1Cl 2953895 WSSOPPCDMQTWIB-UHFFFAOYSA-N 496.936 4.426 5 50 JIBA COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 2815230 SJGDNBUUTKJRHP-RQZCQDPDSA-N 492.893 4.045 5 50 JIBA CCc1nn(C)c(N2CC[C@H]([C@H]3CCCN(C(=O)[C@H]4CCCC5(CCC5)C4)C3)C2)c1[N+](=O)[O-] 1875338002 LPPVDFCFZFVETO-UFYCRDLUSA-N 457.619 4.316 5 50 JIBA CCOC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)cc1 22184769 FRPJDLUUODQWOX-CJLVFECKSA-N 489.484 4.190 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1Cl 14186275 JTLUWPITICKFRL-UHFFFAOYSA-N 495.966 4.467 5 50 JIBA COC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(OC)cc1 638991 RTXUDZRWHPBQSM-UHFFFAOYSA-N 468.465 4.454 5 50 JIBA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 675112 UPFVWTJULGOZJD-UHFFFAOYSA-N 457.895 4.252 5 50 JIBA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 4017696 WZUSXSDUKQCNPQ-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA COc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)C(=O)CCC4)cc1[N+](=O)[O-] 8833778 XRHVPAVWCKLQLK-UHFFFAOYSA-N 450.856 4.323 5 50 JIBA CCCCN(CCCC)C[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 8687384 AQXXEMGKTDAVAP-NRFANRHFSA-N 493.626 4.062 5 50 JIBA Nc1ccc([N+](=O)[O-])cc1OC/C=C1\Oc2c(Cl)cc(Cl)cc2[C@@H]1N1CCOCC1 22064987 LJHYHFXTONJDPI-NZZRGJJISA-N 452.294 4.212 5 50 JIBA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c([N+](=O)[O-])cc1OC 22077932 OZKXISRQLYQYFZ-XMMPIXPASA-N 474.521 4.118 5 50 JIBA O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)S(=O)(=O)c1ccccc1 32653823 MAXPNZQHDSHEFQ-IWIPYMOSSA-N 489.509 4.381 5 50 JIBA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl 1156445 FAGZYYWQAQPGDK-UHFFFAOYSA-N 485.743 4.238 5 50 JIBA Cc1ccc(C(C)C)c(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 1891973 PAVNRPAUGLYIBT-UHFFFAOYSA-N 475.548 4.333 5 50 JIBA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)c(C)c1 9262143 KJQDPJAZZDOXEX-UHFFFAOYSA-N 469.567 4.255 5 50 JIBA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O)C(=O)c1ccccc1 22310168 HGGAUIVNCLFSFG-NRFANRHFSA-N 458.426 4.214 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 101070266 LESAQKPCFSZCGR-HDICACEKSA-N 484.940 4.396 5 50 JIBA COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1 1196464 RNFJTPJTPAFRSY-UHFFFAOYSA-N 461.883 4.310 5 50 JIBA O=C(OCC(=O)c1ccccc1Cl)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 16449198 OSGGQVPABDFMDP-UHFFFAOYSA-N 464.817 4.089 5 50 JIBA CCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)N=C(Nc2ccc(F)c(Cl)c2)S1 17195174 KZAWATUETXJYPW-INIZCTEOSA-N 466.878 4.225 5 50 JIBA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 808530 TZQQVKKNNLYBDS-UHFFFAOYSA-N 466.924 4.190 5 50 JIBA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 1065222 WUUHWYBLYZMHBW-UHFFFAOYSA-N 454.870 4.056 5 50 JIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCCc2ccccc2)c1 16115664 JAGOCUVYBSBACM-UHFFFAOYSA-N 459.911 4.022 5 50 JIBA Cc1cc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 1141836 VOTHAMHZUDCUML-UHFFFAOYSA-N 453.520 4.354 5 50 JIBA COc1ccc(F)cc1CN1CCN(c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)CC1 19901853 ZUXRCYKIGBBDPK-UHFFFAOYSA-N 488.519 4.369 5 50 JIBA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 8666735 HWLQXXHDDXXDRE-UHFFFAOYSA-N 485.972 4.159 5 50 JIBA CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 9971898 YQEVSTHNDKEKPX-QFIPXVFZSA-N 452.555 4.272 5 50 JIBA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1OC 252346760 AIJDFFXFTOATQM-FNTJKTGQSA-O 493.624 4.427 5 50 JIBA biogenic Cc1ccc(-c2nn(-c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C 8442948 ZLCGTXZMMGSJOB-UHFFFAOYSA-N 469.545 4.330 5 50 JIBA COc1ccc(-c2nn3c(CC4(CC(=O)O)CCCCC4)nc4cc(F)ccc4c3nc2=O)cc1 225403045 DNMPKEBBHOZSOK-UHFFFAOYSA-N 476.508 4.420 5 50 JIBA O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 825127 VGHUUCQKUKWJAV-XMHGGMMESA-N 458.312 4.141 5 50 JIBA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1080574 PQFOQVZGVISIFA-DQEYMECFSA-N 462.502 4.494 5 50 JIBA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 2842796 GBQJDEGWUBRPFG-SFHVURJKSA-N 461.455 4.419 5 50 JIBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 9425869 DWYPCGNWLHNWKV-XWYWGPMTSA-N 454.482 4.348 5 50 JIBA Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 850551 AFIFPZBHHQTRGA-UHFFFAOYSA-N 454.508 4.149 5 50 JIBA COC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C 2879883 NHRMQHWFXKIXIT-UHFFFAOYSA-N 499.501 4.030 5 50 JIBA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2cccnc2)cc1 6154228 FPTWMDCQZCIOBE-IWIPYMOSSA-N 498.495 4.346 5 50 JIBA O=C(N[C@H](Cc1ccccc1)C(=O)NC1CC1)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 110118494 JEBMZWRRLOLQQU-HSZRJFAPSA-N 492.963 4.480 5 50 JIBA COc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1 230052632 GBYKXNJAMLIMQC-BHDDXSALSA-N 479.876 4.308 5 50 JIBA O=C1N=C(S)N(c2ccccc2Cl)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 245328143 SGHRLOKZQMRVFJ-WMZHIEFXSA-N 484.965 4.399 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2)cc1 1157673 VMMIYPICNYDWKB-UHFFFAOYSA-N 473.938 4.386 5 50 JIBA COc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(Br)o2)cc1 1139011 FVEDVTIVDXWQSO-ATVHPVEESA-N 486.278 4.369 5 50 JIBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2Cl)cc1 1147677 BRJVTVHNCLZVRB-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CCOc1ccc([N+](=O)[O-])cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2878255 UHGJGOMRVGVIDF-HXUWFJFHSA-N 453.480 4.012 5 50 JIBA N[N+]1(c2ccccc2)Cc2c3c(c4c(c2C1)C[N+](N)(c1ccccc1)C4)C[N+](N)(c1ccccc1)C3 3122123 UMBGGHYNLMFXCU-UHFFFAOYSA-N 477.636 4.371 5 50 JIBA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 1126740 YOHZSUVIYYKPBV-XMMPIXPASA-N 495.329 4.407 5 50 JIBA O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 2864400 RKYYJDQKJJUJRR-UHFFFAOYSA-N 483.527 4.350 5 50 JIBA Cc1ccccc1CSCCNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 16213999 KMHHRJXGLUVRDW-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA O=[N+]([O-])c1ccccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)o1 2803090 UWNURAWOKMGENV-UHFFFAOYSA-N 453.418 4.210 5 50 JIBA Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 2860319 QODBZRLZYHSDIU-UHFFFAOYSA-N 480.951 4.499 5 50 JIBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1)c1cccs1 8997179 CIINXGVFJIQLFV-UHFFFAOYSA-N 481.603 4.105 5 50 JIBA CC(C)(C)CC(C)(C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 2068947 XHHPQTNFPOCJIR-FQEVSTJZSA-N 451.523 4.133 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1[N+](=O)[O-] 2991363 SRRUPZQHOIOSRM-UHFFFAOYSA-N 463.475 4.324 5 50 JIBA CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1 9234665 PPNPGHICZKTISH-VMPITWQZSA-N 478.288 4.426 5 50 JIBA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1 1171290 HSXPDTZQTXAMRX-HNNXBMFYSA-N 458.426 4.132 5 50 JIBA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14272266 JJKAXRVODWKUPC-UHFFFAOYSA-N 458.474 4.170 5 50 JIBA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc([N+](=O)[O-])c1 2855887 PPGPKJVYOQRRQW-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 833459 IJMYGINLCGJXTB-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14273178 LSHQOZRAZRGFPK-UHFFFAOYSA-N 471.469 4.457 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1 16425705 FBMYHJNXOSLOOY-QZTJIDSGSA-N 484.940 4.396 5 50 JIBA COC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 2817086 LQPVPJJEXUIZFA-RGVLZGJSSA-N 465.487 4.116 5 50 JIBA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 3612545 ICIRNZDIZDRQGE-UHFFFAOYSA-N 486.937 4.472 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCCCC1 8968538 RCZFAQIOHSIHRO-UHFFFAOYSA-N 499.420 4.403 5 50 JIBA CCOC(=O)c1c(C)n(C[C@H](O)c2ccc([N+](=O)[O-])cc2)c2c1c(O)cc1cccc(O)c12 23634826 PAIHRFFSYHHBNT-IBGZPJMESA-N 450.447 4.333 5 50 JIBA Cc1cc(I)ccc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 16286283 MJMCUQJKPINOIH-UHFFFAOYSA-N 451.264 4.360 5 50 JIBA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 1772492485 XYGIQFWTVASTKA-CBZDIVBHSA-N 479.492 4.157 5 50 JIBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(F)c(Cl)c1 1137205 VBEMKUCZQQBWTF-UHFFFAOYSA-N 463.874 4.221 5 50 JIBA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 2861169 RXWJETURUNDTOH-UHFFFAOYSA-N 456.882 4.270 5 50 JIBA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1[N+](=O)[O-] 3017667 ZRHCKIDREIXEHU-QHCPKHFHSA-N 481.302 4.365 5 50 JIBA CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1 8690056 PQNOUHZZYKYDAF-UHFFFAOYSA-N 462.472 4.211 5 50 JIBA CC1CCN(c2cc(N3CCN(C(=O)c4cccc(F)c4F)CC3)c([N+](=O)[O-])cc2F)CC1 15724016 WREHGLZMVCZJFT-UHFFFAOYSA-N 462.472 4.211 5 50 JIBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 247362122 ZVFYALXCWYEDMJ-QPXUXIHVSA-N 483.455 4.007 5 50 JIBA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C)cc2)cc1 1124917 GDKGRSWRKCVDDI-KQWNVCNZSA-N 473.485 4.490 5 50 JIBA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1)c1ccccc1 2885248 GHXPEOIGLYNHEA-HNNXBMFYSA-N 489.937 4.305 5 50 JIBA O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 2948968 BFCXRRSXOTYUIA-KGENOOAVSA-N 464.861 4.445 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c([N+](=O)[O-])c1 101252913 FBMYHJNXOSLOOY-ROUUACIJSA-N 484.940 4.396 5 50 JIBA C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 9891964 NCQRDNQLBPGBPT-LLVKDONJSA-N 464.758 4.454 5 50 JIBA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3cc4ccccc4cc3[nH]c1=O)CC(=O)O2 218062284 OPPBRRWQIRKQOL-QGZVFWFLSA-N 481.460 4.445 5 50 JIBA biogenic COc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 1122309 UPLXLXIKUWRGMN-INIZCTEOSA-N 476.312 4.443 5 50 JIBA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)c(C)c1 9262288 FTBATYFNAFTKNI-UHFFFAOYSA-N 469.567 4.255 5 50 JIBA CCOc1ccc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1Br 9426153 HHBDVCZIAXPAJQ-UHFFFAOYSA-N 468.735 4.372 5 50 JIBA CCCS(=O)(=O)NC1CCN(c2nc(C(F)(F)F)nc3ccc4ccccc4c23)CC1 241466048 NUDFRSHILUHCPW-UHFFFAOYSA-N 452.502 4.100 5 50 JIBA Cc1cc2nc(-c3ccccc3)cc(C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2cc1C 2325862305 PJUKSPNKJMMRCF-UIOOFZCWSA-N 471.513 4.251 5 50 JIBA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1 1162708 DFRKBHUDDKZXSN-KBPBESRZSA-N 496.383 4.276 5 50 JIBA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1 2884591 SCPBBAIOEBILQW-UHFFFAOYSA-N 488.504 4.116 5 50 JIBA aggregator Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] 42856088 MDZCSIDIPDZWKL-UHFFFAOYSA-N 486.323 4.046 5 50 JIBA in-vitro O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 229815969 DNHIPCVCHGGQRF-VHOQWXFLSA-N 497.507 4.232 5 50 JIBA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 2882800 VHLNUYHCRDHPQB-UHFFFAOYSA-N 468.322 4.340 5 50 JIBA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396695 HJNBLLOLDSVWQF-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA COc1ccc(CN2CCN(c3c([N+](=O)[O-])c(=O)n(-c4ccccc4)c4ccccc34)CC2)cc1F 20109466 QPEJRCAVCMLNOE-UHFFFAOYSA-N 488.519 4.369 5 50 JIBA COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 859021 FRPOQVWFHVQOKM-HSZRJFAPSA-N 451.504 4.452 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(OC(C)C)c4)CC3)ccc2[N+](=O)[O-])n1 8818226 GQZBOCMRDXMFDQ-UHFFFAOYSA-N 463.538 4.147 5 50 JIBA COc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)c([N+](=O)[O-])c1 16212729 ZPLOSVAFAIMNMA-UHFFFAOYSA-N 466.833 4.414 5 50 JIBA COc1ccccc1[C@@H]1CC(=O)[C@H](n2nc(C)c([N+](=O)[O-])c2C)[C@@H](c2ccccc2OC)N1 20606760 QRAZEYDMTHXYBI-ANJVHQHFSA-N 450.495 4.011 5 50 JIBA O=C(NCCc1ccccc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 845327 GPRSXKSJCWRRMT-UHFFFAOYSA-N 455.396 4.296 5 50 JIBA CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12 8687267 RHDIXELWUIYPIB-UHFFFAOYSA-N 450.856 4.247 5 50 JIBA Cc1cc(C)c(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1 245324889 BSIRZOYRQMMDEZ-JXQVFYGUSA-N 492.532 4.168 5 50 JIBA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1 990368 WSMPHMURTDJZBC-UHFFFAOYSA-N 464.817 4.089 5 50 JIBA COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1 43190785 HHFMDSHHKRPDAO-UHFFFAOYSA-N 466.406 4.025 5 50 JIBA COc1cc([N+](=O)[O-])ccc1NC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C 16346251 SMWXHSOWPLYQLM-UHFFFAOYSA-N 451.858 4.157 5 50 JIBA CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 217726153 WMBLCVHBWLFNJN-CGYQNGNCSA-N 451.479 4.171 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC[C@@H]2CCCO2)cc1 9216260 KDHFWWRNZVGBET-PZLPMSIKSA-N 475.501 4.229 5 50 JIBA O=[N+]([O-])c1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCCn3ccnc3)o2)c1 1857800131 IFVUKHKGVXOSBE-ZHACJKMWSA-N 479.518 4.285 5 50 JIBA Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1ccc(Br)cc1Cl 9805766 CVVWTUYRVOLKSD-UHFFFAOYSA-N 458.721 4.211 5 50 JIBA CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)cc1 9891915 KZAJIJDJKWEYCZ-UHFFFAOYSA-N 497.555 4.127 5 50 JIBA CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 9891971 AQYLZFAAMVSOIX-UHFFFAOYSA-N 475.936 4.366 5 50 JIBA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])cc1OC 12380226 XXSPABGYXHTGIZ-FYJGNVAPSA-N 489.484 4.224 5 50 JIBA O=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1 101132546 QCBGFGHYPZOWFU-HDICACEKSA-N 470.913 4.088 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1Cl 16319478 ZFLREONAPATAMM-ROUUACIJSA-N 482.924 4.172 5 50 JIBA Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16183696 BASVDVVYFYMFMN-JQVVWYNYSA-N 489.406 4.267 5 50 JIBA O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2902900 BGHLSQGRPUSJTE-UHFFFAOYSA-N 458.180 4.009 5 50 JIBA CCCCN(CCCC)C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 9075763 CNDHIKMVSMDOAY-JOCHJYFZSA-N 463.600 4.053 5 50 JIBA COc1cc2c(cc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)oc1ccccc12 12372255 RNKPBMQUBFXCAR-UHFFFAOYSA-N 459.256 4.409 5 50 JIBA O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1ccc(F)c(Cl)c1 941414 GUZIEFXIHWQLPI-UHFFFAOYSA-N 458.858 4.464 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]12 1187647 WINGZDDIXIUBGN-PGAZUGQPSA-N 452.466 4.043 5 50 JIBA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1[N+](=O)[O-] 1173947 GZLQXGRTMODNGO-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1cccc([N+](=O)[O-])c1 9019402 HSKNWIPUPMUVEQ-RMKNXTFCSA-N 496.264 4.464 5 50 JIBA CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(c1)oc(=O)c1ccccc12 629919 XNSSMNSNRKKLMQ-UHFFFAOYSA-N 456.491 4.387 5 50 JIBA COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(COc4ccccc4)nc4ccccc4n23)cc1 1111564 GDFDOFUMDCXSDK-UHFFFAOYSA-N 492.535 4.293 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-] 2986998 FTAQRLMBBHSUFY-UHFFFAOYSA-N 464.503 4.373 5 50 JIBA O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1nc2ccccc2s1 2840892 BHHFINQCKWZWRE-HRZAVBMWSA-N 453.479 4.081 5 50 JIBA Cc1nc(Nc2ccc(Br)cn2)nc(Nc2ccc(Br)cn2)c1[N+](=O)[O-] 6177608 PFNBWUZCPFHIPQ-UHFFFAOYSA-N 481.108 4.495 5 50 JIBA O=C(O)c1cccc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)c1 1163392 FXNUAURXBXXGAI-UHFFFAOYSA-N 481.420 4.499 5 50 JIBA Cc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 1164125 TUGIRXIZRSURKA-UHFFFAOYSA-N 453.520 4.041 5 50 JIBA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 2836598 FVYJOKWLUTUVHS-UHFFFAOYSA-N 489.513 4.360 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 19926190 CSXHHWLEIKSUMH-MRXNPFEDSA-N 491.784 4.325 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Br)CC3)ccc2[N+](=O)[O-])n1 4003265 CGCUAYRHTFHFJD-UHFFFAOYSA-N 484.354 4.122 5 50 JIBA O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2n1-c1ccccc1 19808159 HGQDWOBURSSIDT-UHFFFAOYSA-N 458.493 4.360 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc([N+](=O)[O-])c1 170620719 NHZSTDKVUILCCA-PCCBWWKXSA-N 494.847 4.208 5 50 JIBA COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1C)CC2 1169960 BCRCLKXTCCERQY-SANMLTNESA-N 462.502 4.474 5 50 JIBA Cc1nc(Nc2ccccc2[N+](=O)[O-])sc1C(=O)CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2 102263201 GUFJHPPFQARWIJ-UHFFFAOYSA-N 482.562 4.330 5 50 JIBA CCN(CC)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 2853554 QOWYEXUYBUXDIX-HXUWFJFHSA-N 455.898 4.242 5 50 JIBA CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)NC(=O)N1 1154089 GMPUIAMXIYFTRO-QFIPXVFZSA-N 461.478 4.027 5 50 JIBA Cc1ccc(SCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 15822123 UBFBQZBGDRNGGB-UHFFFAOYSA-N 485.587 4.007 5 50 JIBA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc([N+](=O)[O-])cc1 8671121 SMYPVIQBJWDUTI-UHFFFAOYSA-N 479.493 4.227 5 50 JIBA COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 15415717 DFGGAIBDWGDPGY-UHFFFAOYSA-N 475.545 4.190 5 50 JIBA Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4Cl)c(=N)n3CCc3ccccc3)c(=O)n2c1 1857798706 ZSYJGVKCKFJVDA-UHFFFAOYSA-N 497.986 4.263 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1 1112687 WNZYZZQUQNTYMS-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 2779945 VVOLBQGCMCWPIY-UHFFFAOYSA-N 474.340 4.037 5 50 JIBA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3cc4ccccc4cc3[nH]c1=O)CC(=O)O2 218062200 OPPBRRWQIRKQOL-KRWDZBQOSA-N 481.460 4.445 5 50 JIBA biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 675436 OYHDMRKFOFZYBN-UHFFFAOYSA-N 459.911 4.321 5 50 JIBA C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 1075098 MKNZAIBYFOCNGV-GFCCVEGCSA-N 476.356 4.269 5 50 JIBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 1138840 BPAJINAGOGVTRG-UHFFFAOYSA-N 469.519 4.136 5 50 JIBA COc1cc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)ccc1OC(F)F 2796751 BSTZJUSTDIODCQ-UHFFFAOYSA-N 497.252 4.464 5 50 JIBA O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 2896056 CZTNOYABADVGOJ-YQORSWRPSA-N 475.298 4.498 5 50 JIBA biogenic O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 9067821 FYGCSKYMRFQFMK-UHFFFAOYSA-N 496.365 4.327 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1SCc1ccco1 9720317 VRFOSNPLEZUHBY-UHFFFAOYSA-N 473.576 4.132 5 50 JIBA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2[N+](=O)[O-])C3=O)cc1 16247332 IMSMYHAACRDWDR-UHFFFAOYSA-N 488.452 4.238 5 50 JIBA CCOC(=O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(S(=O)(=O)Cc3ccccc3)c12 1083592 ZNGQKHIHWQKJPA-UHFFFAOYSA-N 465.487 4.084 5 50 JIBA Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] 44136098 NDFXSHIIGXVOKT-UHFFFAOYSA-N 486.323 4.250 5 50 JIBA in-vivo O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)N1N=C(c2ccco2)C[C@H]1c1ccc2c(c1)OCO2 43198636 HVWSVPYBOQLEPV-SFHVURJKSA-N 491.485 4.263 5 50 JIBA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O 217659024 UJRKJUVDSDZYQG-OAHLLOKOSA-N 475.409 4.229 5 50 JIBA biogenic COc1ccc(Cl)cc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 1150204 GMOAUVUVRCUWHZ-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1nc2ccccc2s1 2840891 BHHFINQCKWZWRE-CCQQUTMYSA-N 453.479 4.081 5 50 JIBA Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2N2CCOCC2)c1 2861833 GGGTVTYCGIMTSI-UHFFFAOYSA-N 460.490 4.244 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)c1 9720904 XAWJKRCHHSZDDL-UHFFFAOYSA-N 484.283 4.431 5 50 JIBA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c(C)c1 9971636 DFKLNMSGKFJVSZ-UHFFFAOYSA-N 472.611 4.021 5 50 JIBA COc1ccccc1N1C(=O)N=C(O)[C@@](CCc2ccccn2)(Cc2ccc([N+](=O)[O-])cc2)C1=O 16293463 JIOBGFYZMGKNDA-RUZDIDTESA-N 474.473 4.283 5 50 JIBA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O 6228101 PWXDQBGPQUNTPE-ONDHQXCVSA-N 456.476 4.162 5 50 JIBA CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n1CC 14152402 CITGGISPLRPDIK-UHFFFAOYSA-N 457.512 4.011 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 15685913 VTJAZVWIBFEZNF-UHFFFAOYSA-N 476.308 4.410 5 50 JIBA O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 229968578 NHZSTDKVUILCCA-PWRODBHTSA-N 494.847 4.208 5 50 JIBA CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1 9971711 BWNJMMPNOBZBMA-UHFFFAOYSA-N 463.538 4.149 5 50 JIBA COc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1 3146686 UBEJRMCECURTDO-UHFFFAOYSA-N 472.544 4.422 5 50 JIBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 12861286 UBFOQIYIBDSQKE-UHFFFAOYSA-N 464.497 4.074 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 835154 HYUGDKDVGQXQBR-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1[N+](=O)[O-] 1167449 IHUWBUCLGIERKT-UHFFFAOYSA-N 485.303 4.033 5 50 JIBA Cc1cc(C)c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1 12650020 FTAGPTBDIRNXQI-UHFFFAOYSA-N 488.367 4.346 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2Cl)C(=O)N1Cc1ccccc1 136064007 LYZIFPAOTGDOBL-FDFHNCONSA-N 463.877 4.295 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1 239433792 YMFYMSAIWAKZOE-TTZMFTMZSA-N 457.482 4.400 5 50 JIBA O=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1 1875353384 QSWYDRXPVUOFCK-UHFFFAOYSA-N 486.326 4.265 5 50 JIBA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2 1122909 HBJAHRIBKSJTBK-QFIPXVFZSA-N 474.400 4.314 5 50 JIBA O=C(Nc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 8935122 AVYBUZAVTNHNPD-FOWTUZBSSA-N 456.252 4.360 5 50 JIBA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 9264620 IPULVLIYYVRJHX-HXJASHHUSA-N 465.487 4.196 5 50 JIBA O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 19912418 XCTUYFMRMNVWCM-CQSZACIVSA-N 465.721 4.147 5 50 JIBA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)C(=O)[C@@H]2C1 100744785 HNFJLCRNUKHINH-FSPWUOQZSA-N 484.892 4.214 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] 2982837 CWFCHGWSJJBOJP-UHFFFAOYSA-N 496.936 4.426 5 50 JIBA O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCNCC2)ccc1[N+](=O)[O-] 4199487 RKWBIMARBPLUTF-UHFFFAOYSA-N 461.909 4.024 5 50 JIBA O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 9601697 RFPIIQRQGQKKCE-UHFFFAOYSA-N 473.371 4.310 5 50 JIBA O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1 959445 CDYXMTLHCPGLDJ-UHFFFAOYSA-N 455.819 4.239 5 50 JIBA CCOc1ccc([N+](=O)[O-])cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2878254 UHGJGOMRVGVIDF-FQEVSTJZSA-N 453.480 4.012 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 9088558 SKPNIUJNTSRZBK-UHFFFAOYSA-N 458.245 4.311 5 50 JIBA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1080575 PQFOQVZGVISIFA-LOSJGSFVSA-N 462.502 4.494 5 50 JIBA CCOC(=O)[C@H](NC(=O)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccccc1 2759299 ZZGWINRXZZWVEW-HXUWFJFHSA-N 458.854 4.454 5 50 JIBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(Cl)c2)cc1 1130623 OXTXLZBLOCFYLO-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 1149523 AEEGQOZJNSNSEE-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA O=C(c1cc2ccc(Br)cc2oc1=O)N1CCS[C@H]1c1cccc([N+](=O)[O-])c1 1195296 JXBLKQXMTOCFPJ-SFHVURJKSA-N 461.293 4.352 5 50 JIBA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 239287466 CVXWMHDLWIHNJH-KJOQGJGQSA-N 482.533 4.250 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1Cl 16294351 QKYSDBUBAUMARI-HDICACEKSA-N 482.924 4.172 5 50 JIBA O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 2809750 FXYRYZWOVTZYJJ-UHFFFAOYSA-N 496.877 4.406 5 50 JIBA O=C(NCCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 2999689 QYEACPFOVAMTDY-JCMHNJIXSA-N 494.345 4.487 5 50 JIBA Cc1cc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc(C)c1Cl 1891978 YTTDYCLNSJESSU-UHFFFAOYSA-N 481.939 4.172 5 50 JIBA Cc1cc(C(F)F)n2nc(C(=O)Nc3cc(Sc4ccccn4)cc([N+](=O)[O-])c3)nc2n1 8657014 JBQBIMIMKMVPKF-UHFFFAOYSA-N 457.422 4.077 5 50 JIBA O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1 16448258 CCDSBYJZEUZFOR-UHFFFAOYSA-N 476.514 4.458 5 50 JIBA CC(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 253386458 WVFGNIMBQFZYTP-NXNJFABFSA-N 479.492 4.157 5 50 JIBA O=c1[nH]c(/C=C/c2cc(Br)ccc2OCc2ccc(F)cc2)nc(O)c1[N+](=O)[O-] 9234836 OCVYRNRBMSSEFP-FPYGCLRLSA-N 462.231 4.035 5 50 JIBA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1080456 MCOGSJKTRHZHDN-LOSJGSFVSA-N 478.501 4.194 5 50 JIBA O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 250243317 KHGJPCWPNIHJJJ-QTZVNIFKSA-N 472.476 4.037 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 2877610 TZGXCBMPOZTHTD-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA O=[N+]([O-])c1cccc([S@](=O)(O)=Nc2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)c1 334157011 UOFAEAPNTSBENR-UHFFFAOYSA-O 487.521 4.296 5 50 JIBA O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 9635915 YZEDAXTWYXOVDJ-UHFFFAOYSA-N 451.914 4.218 5 50 JIBA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@H]2C1 239173888 OWFNTBBKSTWTDP-BVGQSLNGSA-N 484.892 4.214 5 50 JIBA C[C@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2[N+](=O)[O-])C1)C1CCCCCC1 2325828282 CREMCFGQPPTRRM-DOPJRALCSA-N 473.467 4.499 5 50 JIBA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 18118512 YAGTXTCJHDSYLG-DDBVPJQNSA-N 454.482 4.348 5 50 JIBA O=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)C(F)(F)F 2811217 ORLOTIHZHJHCBN-UHFFFAOYSA-N 480.277 4.095 5 50 JIBA O=C(Nc1ncc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2818327 GZTFWZSFPJLNGU-UHFFFAOYSA-N 472.548 4.145 5 50 JIBA O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCCCOc2ccccc2)sc2nc3ccccc3n12 15856211 BQIANBYNOKUSDU-KQWNVCNZSA-N 473.510 4.213 5 50 JIBA COc1ccc(Cl)cc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O 1113003 PKYNHFCNWNAGCK-UHFFFAOYSA-N 494.843 4.097 5 50 JIBA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9972112 VFUGEUUEIAOABC-UHFFFAOYSA-N 488.875 4.230 5 50 JIBA O=C(NCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 1158791 FKKADSBKYFHEFS-BKUYFWCQSA-N 480.318 4.445 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c([N+](=O)[O-])c1 101252908 FBMYHJNXOSLOOY-HDICACEKSA-N 484.940 4.396 5 50 JIBA O=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1129631 ROINICGJROXPAP-UHFFFAOYSA-N 465.531 4.483 5 50 JIBA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 2992977 PCKXTKSEVHVVRH-UHFFFAOYSA-N 473.938 4.120 5 50 JIBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(SCc4ccco4)c3)CC2)cc1 9434930 OTYYQQJBIFFTEI-UHFFFAOYSA-N 473.576 4.299 5 50 JIBA COc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 2688212 KQQIKWSTWHWFTQ-HNNXBMFYSA-N 463.661 4.050 5 50 JIBA O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 12860558 OGOKTZBTQIHFPW-UHFFFAOYSA-N 496.951 4.307 5 50 JIBA CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 15746172 BSEDSVYFBBWAAM-YBEGLDIGSA-N 466.518 4.090 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C(=O)N1c1ccc([N+](=O)[O-])cc1 169688928 YTBKTEVAVYLOSN-GBESFXJTSA-N 455.879 4.361 5 50 JIBA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 1069238 VTZGTAHUDYZYGV-DEOSSOPVSA-N 450.878 4.298 5 50 JIBA COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1132541 NEWSCTKFAPSQME-MOSHPQCFSA-N 493.497 4.011 5 50 JIBA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 20407717 DWGKWSSGNQOTJL-UHFFFAOYSA-N 453.502 4.476 5 50 JIBA COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2cccnc2)cc1 33317515 FPTWMDCQZCIOBE-BUVRLJJBSA-N 498.495 4.346 5 50 JIBA O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 943314 JYYBVWBIJZGDRT-UHFFFAOYSA-N 477.860 4.104 5 50 JIBA Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)cc1 9110333 NEHDGTDBVNTYGR-UHFFFAOYSA-N 483.575 4.321 5 50 JIBA Cc1ccc(C)c(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1 9720913 MAJCMOUTJBNEEJ-UHFFFAOYSA-N 456.502 4.414 5 50 JIBA CCOc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 1150418 WTCSSJFQUFHNOV-UHFFFAOYSA-N 469.519 4.136 5 50 JIBA O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1 8868054 JWQDNDRRSKVCMN-UHFFFAOYSA-N 469.563 4.342 5 50 JIBA CCc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 16448591 LVFVPPTVHTXCMV-UHFFFAOYSA-N 453.520 4.300 5 50 JIBA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 143597997 INKGUAIAJDNUEY-YTFSRNRJSA-N 461.449 4.347 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]12 1187645 WINGZDDIXIUBGN-ZCOIRKDISA-N 452.466 4.043 5 50 JIBA O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 2743661 YMJBEIWCEVSHRW-UHFFFAOYSA-N 452.311 4.267 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1[N+](=O)[O-] 15822723 BCDLEBYBQHNLQA-UHFFFAOYSA-N 463.475 4.324 5 50 JIBA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1787007 DLLUOMIEHDZEAL-SCOAYWHSSA-N 473.769 4.407 5 50 JIBA CC(C)Oc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 8666246 DAPNTQGSLBSEST-UHFFFAOYSA-N 496.511 4.238 5 50 JIBA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 16225375 FJHMRYNRPLVYFP-UHFFFAOYSA-N 487.578 4.114 5 50 JIBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(C)cc2)cc1 1141933 IZJIEJPXTMCLEB-UHFFFAOYSA-N 499.545 4.145 5 50 JIBA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 1449296 YXVLATGCUIPYTB-UHFFFAOYSA-N 488.500 4.028 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] 2983852 MAFRELOBZRHSQZ-UHFFFAOYSA-N 464.503 4.373 5 50 JIBA CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 1064567 UNZJKKAGZKAZGU-UHFFFAOYSA-N 455.540 4.441 5 50 JIBA COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1F 2325899609 NRSVPEHNNOSXPN-UHFFFAOYSA-N 460.443 4.187 5 50 JIBA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc([N+](=O)[O-])cc5)o4)nc3c2c1C 2799672 XVGMDEWVASHHOK-UHFFFAOYSA-N 465.447 4.181 5 50 JIBA CC(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 253487258 HVBIPJRYXMKNMB-AQWTWLKTSA-N 493.519 4.465 5 50 JIBA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC 1064692 RKNPMGTXBLADLE-UHFFFAOYSA-N 456.524 4.467 5 50 JIBA CCOC(=O)N1CCC(n2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)CC1 16264939 UZLXDSLZMNFXMR-UHFFFAOYSA-N 468.535 4.390 5 50 JIBA CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc21 2745896 YKNWAKXGJGHAKY-UHFFFAOYSA-N 465.520 4.248 5 50 JIBA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 2842767 KUPDWQMAMIYJCK-UHFFFAOYSA-N 484.559 4.139 5 50 JIBA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1 3626984 KKDVNBFWJNKCAA-HAHDFKILSA-N 458.474 4.107 5 50 JIBA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c(C)c1 8666220 DDALGAKVBMXHDG-UHFFFAOYSA-N 484.578 4.236 5 50 JIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1 8690066 XFDARTMTUUVUDH-UHFFFAOYSA-N 451.854 4.438 5 50 JIBA CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100006936 HKSZLNNOFSGOKW-WIFUGMKFSA-N 466.541 4.354 5 50 JIBA in-vitro CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O 6228162 PWXDQBGPQUNTPE-BXUJETTOSA-N 456.476 4.162 5 50 JIBA Cc1cc2nc(-c3ccccc3)cc(C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2cc1C 2325862303 PJUKSPNKJMMRCF-FTJBHMTQSA-N 471.513 4.251 5 50 JIBA CCc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1049635 PSMXUCDEXWYJCY-UHFFFAOYSA-N 483.546 4.308 5 50 JIBA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230003185 ABHSKXFQMILWRZ-RBZQAINGSA-N 473.485 4.435 5 50 JIBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 1232141 MQMOWDZGIWDYKE-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)N(C)C1=S 2818856 SVDSLCZPPNXSKF-BOPFTXTBSA-N 476.352 4.356 5 50 JIBA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 2870535 UBINKGNJUBAXBM-VWLOTQADSA-N 478.501 4.417 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC[C@H]2CCCO2)cc1 8837198 KDHFWWRNZVGBET-IQDKPADRSA-N 475.501 4.229 5 50 JIBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCCC1 9317573 TYTUNBKAPFVLFK-UHFFFAOYSA-N 485.393 4.013 5 50 JIBA CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCNCCN)c-2cc1C 100051935 OPWRSOKNHDKQGQ-CLIDGEQKSA-N 499.659 4.452 5 50 JIBA CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 2899122 YCKZWMQWOLQOLX-FMIVXFBMSA-N 459.549 4.238 5 50 JIBA CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)c1cccc([N+](=O)[O-])c1 8856190 QICCUKLBLZNNSU-LJQANCHMSA-N 462.911 4.374 5 50 JIBA O=C(CSc1ccc2ccccc2n1)Nc1nc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cs1 828085994 TYWULPXBJZHBDL-UHFFFAOYSA-N 486.556 4.163 5 50 JIBA O=[N+]([O-])c1cccc(CN(c2nnc([C@@H]3COc4ccccc4O3)n2C[C@H]2CCCCO2)C2CC2)c1 2325840213 UBERIRCONQYZGK-QPPBQGQZSA-N 491.548 4.437 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cc(F)c(F)cc4Cl)CC3)ccc2[N+](=O)[O-])n1 8916813 SRZZCVVJQQEVTK-UHFFFAOYSA-N 475.883 4.291 5 50 JIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 9601210 WFVQJYUSUXKUJV-CYBMUJFWSA-N 488.957 4.081 5 50 JIBA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 9669122 MEWMNBGPAODCPR-UHFFFAOYSA-N 458.518 4.426 5 50 JIBA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 3017845 NUEUBEKWHKRPHG-UHFFFAOYSA-N 455.540 4.441 5 50 JIBA O=C(O)CCC(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 9090680 CAHQPCBBYHCAHB-WYZZFHORSA-N 478.461 4.491 5 50 JIBA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 2985021 NLBBZPQGBWFGLY-UHFFFAOYSA-N 476.518 4.081 5 50 JIBA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C1=O 229926305 WGZWDBGGJLQTEJ-YTFSRNRJSA-N 459.458 4.045 5 50 JIBA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 1184158 HPTSVZSKQUSLOX-UHFFFAOYSA-N 466.910 4.417 5 50 JIBA O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 141433347 BJDZBXGJNBMCAV-UHFFFAOYSA-N 456.490 4.286 5 50 JIBA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1 1162707 DFRKBHUDDKZXSN-ZIAGYGMSSA-N 496.383 4.276 5 50 JIBA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1cc([N+](=O)[O-])cn1 1212691 OKWXLWDRYUNJFP-HSZRJFAPSA-N 459.462 4.208 5 50 JIBA COc1ccc(Br)cc1/C=C/C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 9246746 VNYOEKWWHCJGTC-FARCUNLSSA-N 480.746 4.381 5 50 JIBA COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCCC[C@H]2c2cccnc2)c1 16285874 UWGCSTQNWWYSOC-DEOSSOPVSA-N 489.532 4.416 5 50 JIBA COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 2851221 QUEXSKOVWIVPEV-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA COCc1oc2c(cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1C(=O)OC 4149914 FNTDRZLEMHCITB-UHFFFAOYSA-N 470.459 4.228 5 50 JIBA O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 19912416 XCTUYFMRMNVWCM-AWEZNQCLSA-N 465.721 4.147 5 50 JIBA O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 6250818 ITNHACKOWWYXSK-UHFFFAOYSA-N 453.501 4.157 5 50 JIBA COCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 9046410 QLNZROQHANQJNB-JWGURIENSA-N 463.490 4.087 5 50 JIBA CCc1cccc(C)c1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 16162337 XOJFCAPOYFRNKL-UHFFFAOYSA-N 453.520 4.300 5 50 JIBA COC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C(=O)OC 848202 IAKJTGDECMFKEH-UHFFFAOYSA-N 450.403 4.213 5 50 JIBA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1Cl 2863913 DKBRLPDLWQXPDK-UHFFFAOYSA-N 496.936 4.426 5 50 JIBA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 20228616 JXBRQPWCQKUQCJ-QNGOZBTKSA-N 460.442 4.406 5 50 JIBA Cc1sc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n(Cc3ccco3)c(=O)c2c1C 2877371 LHEYPHJKPDPZLQ-UHFFFAOYSA-N 470.532 4.355 5 50 JIBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 13598481 MSGHTQFMJZREGQ-GPMSIDNRSA-N 481.408 4.020 5 50 JIBA Cc1ccc(CSCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 2060841 VWEYGTHXGLZCOL-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3 2272268 YAKIUGZFQXVHDD-UHFFFAOYSA-N 470.551 4.334 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16183284 FQYMTZYEUFASFB-FOWTUZBSSA-N 456.252 4.360 5 50 JIBA O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8690087 AVAXSYOUVANEQR-QHHAFSJGSA-N 491.375 4.100 5 50 JIBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1cc(C)cc(C)c1 1065962 XCIWNTDZOCGJFL-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA aggregator COc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1050788 PFRMXXODFKHDAG-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 777966 NCYZWTHXMZSLPI-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA CC[C@H](OC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)C(=O)c1ccccc1 1166789 IGPPOZMXFLXIPY-FQEVSTJZSA-N 458.426 4.214 5 50 JIBA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 1184413 IDHWVSDOWWVFSE-CQSZACIVSA-N 465.721 4.147 5 50 JIBA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 4035906 AJKNXGLTEPOZKE-UHFFFAOYSA-N 486.638 4.394 5 50 JIBA CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1 1185893 ALXYMERZWWUQNR-SFHVURJKSA-N 491.367 4.188 5 50 JIBA O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1NCCc1ccccc1 8385865 ZPDAHYWAHUUOOD-UHFFFAOYSA-N 474.970 4.293 5 50 JIBA Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2883209 DGXJGZSKPPHCOY-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Cl)cc1 15768294 BABWQCAMXNHKAQ-KGENOOAVSA-N 479.876 4.444 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CCCC[C@H]2C1=O 101249633 ZYNABXIOFZNARH-HDICACEKSA-N 484.940 4.396 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 2987297 JRSSTBGFJRMHRN-QQNJPBSNSA-N 472.884 4.388 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396697 KSTVGJXWXAIYLV-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 9261016 DFACKIHETGHMON-MQMKENTISA-N 486.502 4.170 5 50 JIBA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1126118 SYNKPALHUVMPSB-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8915562 MSGHTQFMJZREGQ-MDZRGWNJSA-N 481.408 4.020 5 50 JIBA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 2814885 OPWYJYHUMCDEKB-UHFFFAOYSA-N 460.537 4.001 5 50 JIBA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCC(=O)c3cccc([N+](=O)[O-])c3)cc2oc1=O 2857779 CUPDNBWJRLMKRG-UHFFFAOYSA-N 473.865 4.420 5 50 JIBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1 12732673 AAVOXWIZJYSGEP-XLNRJJMWSA-N 476.533 4.002 5 50 JIBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 245247814 XUFBQHDQWQSUOO-NJDAHSKKSA-N 467.840 4.438 5 50 JIBA Cc1c(Nc2cc(N3CCCCCC3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 8444459 DZOJLJJBUYLRAF-UHFFFAOYSA-N 463.498 4.053 5 50 JIBA COc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)c([N+](=O)[O-])c1 9849556 JPNSSPYOJSUVRF-UHFFFAOYSA-N 463.519 4.207 5 50 JIBA COC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1141231 SCHJNZFMCNJNSU-UHFFFAOYSA-N 456.882 4.270 5 50 JIBA CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248369 HPLAFRYUAGUANF-UHFFFAOYSA-N 483.590 4.467 5 50 JIBA Cc1cccc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(-c3cccnc3)nc12 20418359 FHMQPVYZWTUHEY-UHFFFAOYSA-N 453.502 4.476 5 50 JIBA COc1ccccc1[C@@H]1CC(=O)[C@@H](n2nc(C)c([N+](=O)[O-])c2C)[C@H](c2ccccc2OC)N1 36612950 QRAZEYDMTHXYBI-JKFKMHIGSA-N 450.495 4.011 5 50 JIBA COc1ccc(-n2c(/C=C/N(C)C)c([N+](=O)[O-])c3ccc(OC(C)=O)c(COC(C)=O)c32)cc1 55501701 XRFRTVMBPWGTCP-OUKQBFOZSA-N 467.478 4.068 5 50 JIBA COc1ccc(Cl)cc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 9056604 JEHCQNAMPQCIOB-UHFFFAOYSA-N 495.985 4.019 5 50 JIBA COc1ccc(C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 2845095 WLEVUWQCTAILRD-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1 229907882 ZNSABAHOLSKQRR-YTFSRNRJSA-N 459.458 4.045 5 50 JIBA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 4017695 WZUSXSDUKQCNPQ-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1[N+](=O)[O-] 8441894 OZHPEIAENZLWCY-UHFFFAOYSA-N 463.475 4.242 5 50 JIBA COc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1 1050281 CHFAGXAVPABKLQ-UHFFFAOYSA-N 493.497 4.150 5 50 JIBA COC(=O)c1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1F 2325875384 PQEBDWMJNNBIDO-HXUWFJFHSA-N 478.885 4.242 5 50 JIBA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 1232139 UJYLUUVKNMLDJA-OAHLLOKOSA-N 461.758 4.316 5 50 JIBA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1C 2880184 GDPGMCXMYLWRKY-UHFFFAOYSA-N 469.567 4.255 5 50 JIBA O=C(NC1C2CC3CC(C2)CC1C3)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2761310 GIPAKAYVBKGAME-UHFFFAOYSA-N 459.344 4.157 5 50 JIBA COc1cc2c(cc1OC)CN1[C@H](c3cccc([N+](=O)[O-])c3)N(CCc3ccccc3)C(=O)[C@H]1C2 239121084 JGYSQDQPKFELTL-ZEQKJWHPSA-N 473.529 4.122 5 50 JIBA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(c2cc3c(cc2[N+](=O)[O-])C(=O)NCC3)C1 2325862005 FWJVENBYTZYRMD-UHFFFAOYSA-N 465.941 4.309 5 50 JIBA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccncc2)cc1 6154224 MULJATZADDKYDY-JLPGSUDCSA-N 498.495 4.346 5 50 JIBA COc1c(Cl)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1Cl 8443041 QIWFYCQPKNZUKE-UHFFFAOYSA-N 465.337 4.447 5 50 JIBA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1 100574060 RADGSAFFTXGRGW-LUFNOOMBSA-N 457.482 4.400 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1Br 226979674 VUCDUKWQOFVHBX-PCCBWWKXSA-N 494.301 4.408 5 50 JIBA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 16382141 MEJXFGAMNRRYQD-UHFFFAOYSA-N 455.536 4.094 5 50 JIBA O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2994326 SHOYJQJWZJHZRH-AWEZNQCLSA-N 465.721 4.147 5 50 JIBA CCOC(=O)c1c(C)n(C[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2c1c(O)cc1cccc(O)c12 23634824 PAIHRFFSYHHBNT-LJQANCHMSA-N 450.447 4.333 5 50 JIBA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 100723664 MUBGMWLUYWCMQE-QHAWAJNXSA-N 467.840 4.438 5 50 JIBA Cc1cc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1 16267227 PUUKPYJPHACGQO-UHFFFAOYSA-N 453.520 4.354 5 50 JIBA COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1cccc(F)c1 16361351 CKOLOGAOLCQKDY-WAYWQWQTSA-N 492.257 4.043 5 50 JIBA CCOC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16426593 VYHIYFHAXAMNAC-INIZCTEOSA-N 496.516 4.363 5 50 JIBA Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4nc(COc4ccccc4)c3c2n(C)c1=O 2843621 AJMSUBYZYXAQRF-UHFFFAOYSA-N 462.509 4.284 5 50 JIBA CN1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 16189135 BCTZBFUXQILSER-UHFFFAOYSA-N 457.962 4.243 5 50 JIBA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1OC 408525606 IFYUTLRJUHBJEO-OAQYLSRUSA-N 467.503 4.152 5 50 JIBA CSc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 1135211 YHAHGOUNOSEVOC-UHFFFAOYSA-N 457.533 4.151 5 50 JIBA COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 2836779 ABHXQXOIYWKHGM-UHFFFAOYSA-N 462.509 4.017 5 50 JIBA O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 1875345976 OQIUXRWMMDDEGA-OAQYLSRUSA-N 465.941 4.459 5 50 JIBA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br 1207090 OJGCQAFEEFUHLU-UHFFFAOYSA-N 456.231 4.483 5 50 JIBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9304968 RVYAMZAJHOFCJI-HXUWFJFHSA-N 482.566 4.064 5 50 JIBA CSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 1184894 GVDAZGSIGKEEHC-VUUYWXRKSA-N 462.285 4.368 5 50 JIBA COc1cc2sc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)nc2cc1Cl 16361583 ZITXNZSXHSKNNN-UHFFFAOYSA-N 452.901 4.002 5 50 JIBA COc1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 2868663 JIIUYKHTURHVSH-UHFFFAOYSA-N 475.530 4.406 5 50 JIBA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 4017471 SLEUODAQRKIIBI-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1 9322320 VWFQYEJGVFIPJT-UHFFFAOYSA-N 450.495 4.161 5 50 JIBA O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(n3c4ccccc4nc3n(Cc3ccccc3F)c2=O)N1 12375598 NDHRIAYRRXDDKX-SFHVURJKSA-N 483.459 4.219 5 50 JIBA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccccc1[N+](=O)[O-] 9833618 DZAIYDSGWFENLG-UHFFFAOYSA-N 494.352 4.192 5 50 JIBA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 138771278 YHLCVUANJFXJPX-PCCBWWKXSA-N 494.301 4.408 5 50 JIBA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1050790 PFRMXXODFKHDAG-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)n1CC 14152404 PURLXZWHNIVPPF-UHFFFAOYSA-N 457.512 4.011 5 50 JIBA CCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1 35327801 IQEVABMKEFLFJY-OWSYBQMISA-N 463.494 4.188 5 50 JIBA CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc12 8833774 OQEZXGBNQXNXIZ-UHFFFAOYSA-N 468.871 4.289 5 50 JIBA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 2087130 IVTBAFPOANCECB-OAQYLSRUSA-N 481.490 4.122 5 50 JIBA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 19799820 NTIYOTDGFCVXQF-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 836716 JBRMIABUICJETK-HNNXBMFYSA-N 461.758 4.316 5 50 JIBA CC(C)N1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@H]32)C1=O 245255225 GFADKLHYFUKLIF-CTVJPLBLSA-N 454.527 4.238 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558625 HHZCEVXCWLSGLA-INIZCTEOSA-N 491.784 4.325 5 50 JIBA COC(=O)c1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)c1 15768306 BYTQICYXHQPYPU-FYJGNVAPSA-N 479.876 4.444 5 50 JIBA Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 1143557 UQRLNBMNUJVQDT-UHFFFAOYSA-N 459.531 4.388 5 50 JIBA COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(C)cc2)cc1 2858734 CHLIEMSYIFMDTQ-UHFFFAOYSA-N 469.519 4.054 5 50 JIBA CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1 12413539 PFMBXDMFDDRMGW-FQEVSTJZSA-N 450.411 4.137 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 16115188 KOHAQVYLPZRRRD-LDADJPATSA-N 456.252 4.360 5 50 JIBA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1 1186396 KPUPMHFHIKUYLV-INIZCTEOSA-N 465.691 4.277 5 50 JIBA COc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1 26644209 OQIUTYABZMBBME-FMQUCBEESA-N 488.338 4.109 5 50 JIBA in-vitro O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 229968569 NHZSTDKVUILCCA-NJDAHSKKSA-N 494.847 4.208 5 50 JIBA COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 2837542 DTQAZJJROTUSIU-UHFFFAOYSA-N 466.406 4.025 5 50 JIBA O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 13370273 RCHLUSXAHBGYOB-SFQUDFHCSA-N 456.252 4.360 5 50 JIBA Cc1cccc(NC(=O)COc2ccccc2C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1C 16381700 JJDFZQKHNKRKPG-UHFFFAOYSA-N 462.506 4.071 5 50 JIBA COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 16214156 BTBMMPLGLSUHDU-UHFFFAOYSA-N 483.546 4.363 5 50 JIBA Cc1c(-n2c(/C=C\c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 16399944 KURMYKDODKFYQX-NXVVXOECSA-N 479.496 4.262 5 50 JIBA CCc1ccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1 9601699 GUYIPFDFVRWQJR-UHFFFAOYSA-N 456.502 4.360 5 50 JIBA Cc1cc(Cl)ccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 839684 SGFDMEVNGTXEBF-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]12 1212249 ABPBVTHPIVGJID-AYIBLLACSA-N 452.466 4.043 5 50 JIBA NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 28898446 HKOWATVSFKRXRW-UHFFFAOYSA-N 454.453 4.073 5 50 JIBA Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 101070269 LESAQKPCFSZCGR-ROUUACIJSA-N 484.940 4.396 5 50 JIBA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1Cl 9892800 FCEBQIJFDIYBHC-UHFFFAOYSA-N 464.909 4.463 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 16213670 KGFKEKHWXZDXMU-UHFFFAOYSA-N 491.472 4.024 5 50 JIBA O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1c3ccccc3C2(Br)c2ccccc21 4141585 RKLCWHXAOHCRMS-ISQHLFTMSA-N 475.298 4.498 5 50 JIBA biogenic CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc2s1 12583968 FOPQOBHDZHDHJN-UHFFFAOYSA-N 470.532 4.301 5 50 JIBA Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(-c6cnn(C)c6)nc45)c23)cnn1C 13644899 FKKGRIGEDIYMMR-UHFFFAOYSA-N 469.456 4.015 5 50 JIBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] 1446560 QWURJQFMGCSVOQ-INIZCTEOSA-N 491.784 4.325 5 50 JIBA COc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2F)cc1 1875389392 NBZYDZUYILHJTL-UHFFFAOYSA-N 460.443 4.187 5 50 JIBA C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9111626 AXPMABQYGNTMLO-SFHVURJKSA-N 484.553 4.418 5 50 JIBA Cc1cccc(CSCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 16156414 WCFYLFQNCGTETC-UHFFFAOYSA-N 499.614 4.148 5 50 JIBA CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 1903993 KIKMPXKYHPAQNA-UHFFFAOYSA-N 493.497 4.125 5 50 JIBA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C 2880242 SHOOQTVEVALHCY-UHFFFAOYSA-N 471.539 4.049 5 50 JIBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1C 1114414 MLMKZEYGUYYGRB-UHFFFAOYSA-N 455.492 4.030 5 50 JIBA COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] 1132189 CJGINGZFKXLUAO-UHFFFAOYSA-N 494.935 4.472 5 50 JIBA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 3052016 LBWUSIDZLHTOQF-HNNXBMFYSA-N 477.757 4.016 5 50 JIBA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 8832155 YIGULEOHBUHZCK-UHFFFAOYSA-N 458.478 4.190 5 50 JIBA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)ccc21 19854105 HHRYGNPKIRJRCG-UHFFFAOYSA-N 478.574 4.229 5 50 JIBA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1cccc([N+](=O)[O-])c1 2819336 BJRAGMYUGZTQQO-UHFFFAOYSA-N 494.352 4.192 5 50 JIBA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 3051687 GVYPFDQPKAXXOR-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c1 16193568 YHRXTDKSHCLXNW-UHFFFAOYSA-N 489.484 4.300 5 50 JIBA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 1130276 LJFMKOVCSWARHO-UHFFFAOYSA-N 456.882 4.004 5 50 JIBA O=C(Oc1ccc(Br)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1136242 OTVLKAXAYSZPIE-UHFFFAOYSA-N 462.277 4.409 5 50 JIBA O=C(NCc1ccncc1)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1 8997392 MPKXEBUGWPVMIV-JWGURIENSA-N 468.469 4.337 5 50 JIBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 669877 XBZIMXFHFFHXMA-UHFFFAOYSA-N 490.335 4.191 5 50 JIBA Cc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1184712 HICNIAUCDLCVFJ-UHFFFAOYSA-N 475.164 4.226 5 50 JIBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])n1 8385873 ALWBRYDGAZRAFB-UHFFFAOYSA-N 491.573 4.061 5 50 JIBA aggregator COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1128727 HSZHUJJVMHIWFB-UHFFFAOYSA-N 469.519 4.130 5 50 JIBA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 2994656 KCDKJHOILPYQMD-UHFFFAOYSA-N 476.518 4.163 5 50 JIBA COc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 16393221 MQAAHNWEKJGQTI-UHFFFAOYSA-N 462.458 4.297 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1 101247604 BOUKLERHQYFPIB-KDIGXEEGSA-N 494.935 4.028 5 50 JIBA Cc1nn(CCc2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] 2797928 HQTNEEKKIUNGIG-CQSZACIVSA-N 453.572 4.454 5 50 JIBA CCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc1[N+](=O)[O-] 9189843 WHBLHIMMPDBUOL-UHFFFAOYSA-N 450.904 4.122 5 50 JIBA Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2848163 ASIXKLNAQZGFNR-UHFFFAOYSA-N 477.498 4.449 5 50 JIBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1148084 BHPUFOPHYQGJFU-UHFFFAOYSA-N 475.910 4.091 5 50 JIBA COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-] 1868435 HITKCBIOWPYISQ-UHFFFAOYSA-N 482.909 4.118 5 50 JIBA COc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 3052015 LBWUSIDZLHTOQF-OAHLLOKOSA-N 477.757 4.016 5 50 JIBA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396713 KPPWGBZBNZZUKE-UHFFFAOYSA-N 489.937 4.399 5 50 JIBA O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 1121685 RXWWWMGAQGVYCN-JOCHJYFZSA-N 478.844 4.012 5 50 JIBA Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Br)CC2)c(F)cc1[N+](=O)[O-] 8855057 LOLWJTSTWPPXFS-UHFFFAOYSA-N 458.234 4.045 5 50 JIBA Cc1ccc(Cl)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 854561 YWWDKPVTRCTRAP-UHFFFAOYSA-N 459.911 4.391 5 50 JIBA CCn1c(CCn2nc(C)c(Br)c2C)nnc1SCc1ccc([N+](=O)[O-])cc1 2782350 WZWJEZNWYSYKQJ-UHFFFAOYSA-N 465.377 4.317 5 50 JIBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 4122619 ZYUDXSMLKSUOCS-UHFFFAOYSA-N 464.444 4.303 5 50 JIBA Cc1ccc(NC(=O)c2ccc(NCCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c([N+](=O)[O-])c2)cc1Cl 101063288 SHGHZYMPMRPCOP-KDIGXEEGSA-N 494.935 4.028 5 50 JIBA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC 9246714 BOEGGWBQUKKGDJ-FMIVXFBMSA-N 456.524 4.259 5 50 JIBA COc1c2c(c(Br)c3c1OCO3)CC[N@@+](C)(Cc1cc(=O)oc3ccc(C)cc13)C2 824528241 OPYOSHUAFAOECR-VWLOTQADSA-N 473.343 4.304 5 50 JIBA biogenic O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(I)cc1C(F)(F)F 8832286 JYOMGZOODMCTMD-UHFFFAOYSA-N 466.153 4.236 5 50 JIBA COc1ccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 100314822 JLUWVLDMFASBQL-UHFFFAOYSA-N 453.367 4.416 5 50 JIBA