smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(OCc1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 2148061 LDRXTPQSKNRSPE-UHFFFAOYSA-N 452.677 6.704 5 30 JKBC Cc1cc(Nc2cccc(Cl)c2)cc2sc3c(Cl)c(=O)c(Cl)c(Cl)c-3nc12 31308474 KNLLLQJFRZYLSV-UHFFFAOYSA-N 456.181 7.427 5 30 JKBC O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F 1324149 GATLWCSQKZJIRU-UHFFFAOYSA-N 468.844 6.457 5 30 JKBC O=C(Nc1ccc(F)cc1F)Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F 1324152 QZRQZZLVEUPCDP-UHFFFAOYSA-N 470.379 6.082 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(O)n1-c1ccccc1C(F)(F)F 1047487 QHSFEKBNNSJESI-UHFFFAOYSA-N 450.320 5.070 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 8628947 VLXZMFWWIIMKDR-UHFFFAOYSA-N 492.445 5.542 5 30 JKBC CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 12340619 IIIIRZKHRMBHNG-UHFFFAOYSA-N 482.323 6.598 5 30 JKBC CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 38605464 NDHDBYBYUGLUJG-JOCHJYFZSA-N 475.029 7.420 5 30 JKBC O=C(c1ccc(Cl)cc1)N(c1ccccc1)n1c(-c2cccc([N+](=O)[O-])c2)csc1=S 2151128 KRBIGXUXWZGFSG-UHFFFAOYSA-N 467.959 6.618 5 30 JKBC CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1 201636996 BNLMWTFNOZCJIA-UHFFFAOYSA-N 453.450 5.229 5 30 JKBC Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 1031871 GJBJJBWIINVPRB-UHFFFAOYSA-N 466.906 5.644 5 30 JKBC O=C(C1=NNC[C@H]1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12 8647950 GXNNTAVIJHHGKC-PMERELPUSA-N 450.541 7.225 5 30 JKBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 12369446 PQBSAEGPPURVTC-UHFFFAOYSA-N 457.364 6.132 5 30 JKBC CC(C)=CCc1c(O)c2c(c3c(=O)c4c5c(c(O)cc4oc13)C=CC(C)(C)O5)C=CC(C)(C)O2 204993508 SXEDVIARGLQKDJ-UHFFFAOYSA-N 460.526 6.235 5 30 JKBC Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8647886 NZXURWJADOQGDQ-UHFFFAOYSA-N 468.819 5.072 5 30 JKBC O=[N+]([O-])c1cccc(CSc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)c1 1324225 MCATWINIPYAIFM-UHFFFAOYSA-N 484.537 6.307 5 30 JKBC c1ccc(P(C2CCCCC2)C2CCCCC2)c(-c2cc3ccccc3c3ccccc23)c1 90751806 XVHJMCHKRAOXKF-UHFFFAOYSA-N 450.606 9.433 5 30 JKBC CCc1ccc(-c2ccc(OC(=O)c3c(Br)cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 3137846 FYQXTMKUEGZHAM-UHFFFAOYSA-N 494.263 6.825 5 30 JKBC O=C(C1=NNC[C@@H]1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12 8647951 GXNNTAVIJHHGKC-SSEXGKCCSA-N 450.541 7.225 5 30 JKBC O=[N+]([O-])c1c(Sc2ccc(C(F)(F)F)cn2)ncnc1Sc1ccc(C(F)(F)F)cn1 8649031 MWKIONLOYFUJKD-UHFFFAOYSA-N 479.387 5.515 5 30 JKBC O=C(Nc1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 12369059 MGGVYKGNZZDZGC-UHFFFAOYSA-N 456.907 5.659 5 30 JKBC CCCCCOC(=O)N1CC[C@@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 575440218 DTBPHPTYDIPDMR-IBGZPJMESA-N 480.030 5.961 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1c(Cl)cccc1Oc1ccccc1 8628157 BSYXTDFXDOYKGB-UHFFFAOYSA-N 467.787 6.580 5 30 JKBC Cc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 1857523901 YMSCCGUMGIFOSI-GDLZYMKVSA-N 491.599 5.196 5 30 JKBC O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCCC3)cc2Cl)c(Cl)c1 1037952 ROPDWHPBMRUDAV-UHFFFAOYSA-N 465.742 5.522 5 30 JKBC Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCS[C@@H]1c1c2ccccc2cc2ccccc12 38806705 PWMROPRGUQFUPO-XMMPIXPASA-N 464.568 5.646 5 30 JKBC O=[N+]([O-])c1cccnc1Sc1nnc(CSCc2cccc3ccccc23)n1-c1ccccc1 8647836 MEKLFALEPGYITD-UHFFFAOYSA-N 485.594 6.308 5 30 JKBC CCOC(=O)CCc1ccc(OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c([N+](=O)[O-])c1 2160786 FHFDRGWLOFWVDE-UHFFFAOYSA-N 493.299 5.580 5 30 JKBC O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 2162689 SLTLDPYTXBCYPP-UHFFFAOYSA-N 458.108 5.614 5 30 JKBC COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 2161050 RIILDNYHDSLHEU-UHFFFAOYSA-N 473.363 5.081 5 30 JKBC Nc1ccc(-c2c3nc(cc4nc(c(-c5ccc(N)cc5)c5ccc(cc6ccc2[nH]6)[nH]5)C=C4)C=C3)cc1 38250605 ANYJIOYQGQCSGT-UHFFFAOYSA-N 492.586 7.154 5 30 JKBC COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 12339318 JVQBDZAWPPRDDQ-UHFFFAOYSA-N 483.091 5.188 5 30 JKBC O=C(Sc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 2147754 BNMJCEMOOPAUNU-UHFFFAOYSA-N 454.718 7.280 5 30 JKBC O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1sc2ccccc2c1Cl 14827061 GBQPTGCRVKQKPF-UHFFFAOYSA-N 479.948 5.005 5 30 JKBC C[C@@H]1CN(c2ccc(Oc3nc4c(Cl)cc(Cl)cc4s3)c([N+](=O)[O-])c2)C[C@@H](C)O1 2157272 XALLJHVUHMNBDD-GHMZBOCLSA-N 454.335 5.917 5 30 JKBC Cn1c2ccc(C(F)(F)F)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(C(F)(F)F)ccc1n3C 72265998 DTCVMAUWQZZRJC-UHFFFAOYSA-N 476.376 5.734 5 30 JKBC CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 38605460 NDHDBYBYUGLUJG-QFIPXVFZSA-N 475.029 7.420 5 30 JKBC O=C(/C=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Nc1ccc(Cl)cc1 8626807 ZSFLGLKPROSJOC-XLUWADSXSA-N 479.867 6.465 5 30 JKBC COc1ccccc1N1CC(C)(C)C(=O)N=C1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8629386 CPVQFNPQTKAQLO-UHFFFAOYSA-N 453.442 5.143 5 30 JKBC O=[N+]([O-])c1cc(Br)c(Oc2cncc(Cl)c2)cc1Oc1cncc(Cl)c1 1046942 WBBASBDLZZYUTN-UHFFFAOYSA-N 457.067 6.039 5 30 JKBC COc1cc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc(OC)c1OC 1025154 OMJHFNOJZOYPGT-UHFFFAOYSA-N 474.922 5.678 5 30 JKBC O=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2C(F)(F)F)cc1 1027133 NAJFUTMCKROOHD-UHFFFAOYSA-N 469.301 5.535 5 30 JKBC O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] 12369223 TXPDPALEMAYKGV-UHFFFAOYSA-N 459.357 7.174 5 30 JKBC O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1Oc1c(Cl)cccc1Cl 2161319 LXKVABKZOZYWBR-UHFFFAOYSA-N 479.530 8.446 5 30 JKBC COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1 12370033 PJLBLAMLWJEXID-UHFFFAOYSA-N 493.328 5.878 5 30 JKBC CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 2141692 GCWWOLXQSSCNSA-UHFFFAOYSA-N 461.923 6.106 5 30 JKBC Cc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1 8628946 PIANWRKUGKDQEN-UHFFFAOYSA-N 452.502 5.140 5 30 JKBC C[C@H]1CN(c2ccc(Oc3nc4c(Cl)cc(Cl)cc4s3)c([N+](=O)[O-])c2)C[C@H](C)O1 2157275 XALLJHVUHMNBDD-QWRGUYRKSA-N 454.335 5.917 5 30 JKBC CC1(C)CC(=O)c2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1 3125772 SFFUCPMHRHXGSK-UHFFFAOYSA-N 478.457 5.405 5 30 JKBC CN(C)C(=O)C(CC[N@+]1([O-])CC[C@@](O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 261506627 KXVSBTJVTUVNPM-UKPNQBOSSA-N 493.047 5.101 5 30 JKBC Cc1c(Cl)cccc1NC(=S)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8628948 URUZMHVZRVZWSE-UHFFFAOYSA-N 472.920 5.485 5 30 JKBC COC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2C(=O)OC)n1 1046448 FGYSXWKJHGKMKJ-UHFFFAOYSA-N 493.255 5.454 5 30 JKBC CC(C)c1cc2c3ccc4cc5ccc(=O)cc5c5nn(c6cc(=O)c7c8ccccc8cc1c7c26)c3c45 142031796 MRAYJMJHCRANJH-UHFFFAOYSA-N 488.546 7.564 5 30 JKBC Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl 2143714 KWHQTUNEEWXXGI-UHFFFAOYSA-N 464.827 6.928 5 30 JKBC O=[N+]([O-])C(=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)S(=O)(=O)c1ccccc1 2265278877 MRCMKGZHIVTSEB-UHFFFAOYSA-N 499.854 5.508 5 30 JKBC O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c(Cl)c1 1037954 WGTZRDOUQWEQMR-UHFFFAOYSA-N 491.711 6.287 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccc(Cl)c(Cl)c2)cc1 2150519 LTAYFZDZCJLUMJ-UHFFFAOYSA-N 490.355 8.364 5 30 JKBC O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 8637138 LCURITKXYJMFEL-UHFFFAOYSA-N 452.841 6.671 5 30 JKBC O=C1OC(c2ccccc2I)=N/C1=C/c1c2ccccc2cc2ccccc12 8648698 MDZPIAASAATONR-HYARGMPZSA-N 475.285 5.942 5 30 JKBC CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])c(Sc2ccccc2NC(C)=O)n1 12369243 NOHJCVPQWXWIIV-UHFFFAOYSA-N 454.533 5.209 5 30 JKBC CC(C)(C)c1ccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Oc3cncc(Cl)c3)o2)cc1 2153965 VYFJQJLVDHEKBI-UHFFFAOYSA-N 450.882 6.450 5 30 JKBC O=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccnc1Oc1ccccc1 8626642 CHAUAFVBTCHWGO-UHFFFAOYSA-N 496.397 6.812 5 30 JKBC CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCc1ccc([N+](=O)[O-])cc1 8636826 UAFHRCKDGJLWEF-UHFFFAOYSA-N 475.599 6.301 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccccc2Cl)cc1 2150516 DOQZJZGGCWKBJN-UHFFFAOYSA-N 455.910 7.711 5 30 JKBC Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Br)cc1C(F)(F)F 56897575 WRPRKPMHLLGGIZ-UHFFFAOYSA-N 475.261 5.940 5 30 JKBC in-man O=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1 1024672 WIYQHEXMFBUELJ-LJQANCHMSA-N 451.287 5.188 5 30 JKBC O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(c4cccc1c42)CCCC3)c1ccc([N+](=O)[O-])cc1 3139052 VURFFVOWGFPRJF-UHFFFAOYSA-N 464.477 5.564 5 30 JKBC O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 1029434 CHIRKLJZPHIWRJ-UHFFFAOYSA-N 454.461 5.078 5 30 JKBC COc1ccccc1-c1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1 8647790 QHQJAXZMNBHJFK-UHFFFAOYSA-N 472.448 6.021 5 30 JKBC Cc1ccc([N+](=O)[O-])c(C(=O)SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1033193 QVSJQRUSEMXHQS-UHFFFAOYSA-N 466.359 5.453 5 30 JKBC COc1ccc(-c2c(-c3ccc(OC)cc3)c3ccc(OC)cc3c3cc(OC)ccc23)cc1 31430921 PWHXKSRRMNIBKS-UHFFFAOYSA-N 450.534 7.361 5 30 JKBC O=C(C1=NNC[C@H]1c1c2ccccc2cc2ccccc12)c1ccc2ccc3ccccc3c2c1 12368306 GCRFFWCAVXWBRL-LJAQVGFWSA-N 450.541 7.225 5 30 JKBC O=C(Sc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 2148092 RFGJEGNVZAKOPF-UHFFFAOYSA-N 454.718 7.280 5 30 JKBC O=C(C1=NNC[C@@H]1c1c2ccccc2cc2ccccc12)c1ccc2ccc3ccccc3c2c1 12368305 GCRFFWCAVXWBRL-GDLZYMKVSA-N 450.541 7.225 5 30 JKBC Nc1cc2nc3cc(Nc4ccccc4)c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N 25668765 LEVWPOFWBQVLNQ-UHFFFAOYSA-O 469.572 6.316 5 30 JKBC COc1cc(COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)c([N+](=O)[O-])cc1OC 95908997 JJWJSGSQUHALBL-KMUUSORHSA-N 495.616 7.187 5 30 JKBC in-vitro O=C(Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(Cl)cc1 12370038 GGQWIYMAVRPFMX-UHFFFAOYSA-N 453.829 6.066 5 30 JKBC CC1(C)C=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1 3129006 LPIMRUBFSKCHGZ-UHFFFAOYSA-N 462.458 5.845 5 30 JKBC CC(C)(C)c1ccc(-c2noc(-c3cnn(-c4ccc([N+](=O)[O-])cc4)c3C(F)(F)F)n2)cc1 2142745 PQAPJGGXALTMNM-UHFFFAOYSA-N 457.412 5.814 5 30 JKBC CCCCCOC(=O)N1CC[C@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 575440219 DTBPHPTYDIPDMR-LJQANCHMSA-N 480.030 5.961 5 30 JKBC O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)c(Cl)c1 1037953 NLWDBCKIODIXDT-UHFFFAOYSA-N 451.715 5.132 5 30 JKBC Cc1ccccc1Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Oc2ccccc2C)c1 3138328 KGHVFDRSUVVLFL-UHFFFAOYSA-N 454.482 7.049 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Cl)cc1Br 31458305 BSGXLXPIDJUGDM-UHFFFAOYSA-N 475.992 5.730 5 30 JKBC O=[N+]([O-])c1cc(CS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1ccc(Cl)cc1Cl 2148140 NRMKTENBMHKLDD-UHFFFAOYSA-N 472.733 6.321 5 30 JKBC CC(C)(C)c1ccc(C(=O)OCc2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 2148068 JFLKQIZYMAEDHB-UHFFFAOYSA-N 474.340 7.348 5 30 JKBC CCCC[N+](CCCC)(CCCC)Cc1ccc(C[N+](CCCC)(CCCC)CCCC)cc1 31283650 MLHYOICVFNMYON-UHFFFAOYSA-N 474.862 9.121 5 30 JKBC COc1cc(C2SCCS2)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 3119983 ZOZGBRXLFMMXDX-UHFFFAOYSA-N 496.326 6.656 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 8616578 PJEDXROGEYIPBQ-UHFFFAOYSA-N 493.338 5.830 5 30 JKBC O=C(OCc1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1 2148134 FSMNLNFYMJAELL-UHFFFAOYSA-N 487.122 7.358 5 30 JKBC CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 33940152 GIRXTOSJOKKBHO-BQTUIHPCSA-N 460.702 9.086 5 30 JKBC CC(C)c1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3119885 BLGNUZYPPJHQRT-UHFFFAOYSA-N 486.641 7.556 5 30 JKBC O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Sc1ccccc1 8618019 BFTWNVCOHVZTEZ-UHFFFAOYSA-N 488.896 6.219 5 30 JKBC O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2C(=O)N(Cc1ccccc1)Cc1ccccc1 3128864 WXPSVHIIXQUGST-UHFFFAOYSA-N 493.475 5.557 5 30 JKBC O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 91366460 PHMHFXOTXFSCJP-UHFFFAOYSA-N 481.555 7.452 5 30 JKBC c1ccc(-c2c3c(nc4c2sc2sc5c(-c6ccccc6)c6c(nc5c24)CCC6)CCC3)cc1 8628179 GGRHIJCDXWJNNI-UHFFFAOYSA-N 474.654 8.371 5 30 JKBC O=[N+]([O-])c1ccc2nc3ccccc3nc2c1CCc1c([N+](=O)[O-])ccc2nc3ccccc3nc12 32221581 UZWJULVOBVKIPY-UHFFFAOYSA-N 476.452 5.481 5 30 JKBC C[C@H]1CN(c2ccc(Oc3nc4c(Cl)cc(Cl)cc4s3)c([N+](=O)[O-])c2)C[C@@H](C)O1 13463990 XALLJHVUHMNBDD-PHIMTYICSA-N 454.335 5.917 5 30 JKBC O=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1 2162523 OCZVAOVKAPTKQE-UHFFFAOYSA-N 459.401 6.840 5 30 JKBC CCCCCc1ccc(C(=O)Oc2c(Br)cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162774 KPKKJUWYSLZORX-UHFFFAOYSA-N 460.246 6.328 5 30 JKBC CCN(CC)c1ccc2nc3c4ccccc4/c(=N/C(=O)c4ccc5ccccc5c4)cc-3oc2c1 25783707 KISNZWYZDRRYKE-MUGXBBEHSA-N 471.560 6.826 5 30 JKBC Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1csc2ccc(Cl)cc12 2148706 SHFPTXHADLUPDH-UHFFFAOYSA-N 470.885 6.428 5 30 JKBC O=C(CSCc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 2141997 ZBNYRVGGVBKZLK-UHFFFAOYSA-N 462.354 6.597 5 30 JKBC O=c1c2ccccc2n(-c2ccccc2)c2cc3c(=O)c4ccccc4n(-c4ccccc4)c3cc12 22007980 HKHMXTFNINVDFI-UHFFFAOYSA-N 464.524 6.601 5 30 JKBC O=C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F 1047330 ZEPZFZFZKAGFNP-UHFFFAOYSA-N 479.798 6.021 5 30 JKBC O=C(Nc1cccc(Cl)c1Cl)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8616584 IKECTGKPUVATQO-UHFFFAOYSA-N 477.270 5.665 5 30 JKBC O=C(Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl 8617996 MRQHAJKIBHKCQG-UHFFFAOYSA-N 475.378 7.520 5 30 JKBC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8647889 ZTKDBYKXKQSGKG-UHFFFAOYSA-N 486.809 5.211 5 30 JKBC O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(-c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 2162612 HUUYONVDODPKEI-UHFFFAOYSA-N 497.290 8.061 5 30 JKBC Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 2145327 MOFMVNPNHQYOEK-VXKWHMMOSA-N 470.576 5.071 5 30 JKBC O=C(/C=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1 8629491 BEJXQVUNUGWGBL-BCTAIJSYSA-N 480.851 6.432 5 30 JKBC Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2 8647879 NDJGUAUYSMBQFY-UHFFFAOYSA-N 456.420 6.455 5 30 JKBC O=C(Oc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-])c1cc2ccccc2s1 2151441 BQSZAXKUGHHLOM-UHFFFAOYSA-N 473.915 5.515 5 30 JKBC O=C(O)CCCCCCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12 31394781 ONCVHINTMVNEEA-UHFFFAOYSA-N 476.657 8.696 5 30 JKBC O=C(c1ccc(Cl)cc1)n1ccc(-c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)n1 2151008 DFXDWBUOROAMLG-UHFFFAOYSA-N 470.337 6.605 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)c(Sc2ccc(Cl)cc2)cc1Sc1ccc(Cl)cc1 12339820 LLAVQCCBJWIILA-UHFFFAOYSA-N 476.328 8.223 5 30 JKBC O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1 12369288 VSICUKILQIKXEF-UHFFFAOYSA-N 474.567 6.936 5 30 JKBC COc1cc2c(cc1OC)[C@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 12340613 XOLOHUSZEUMZBZ-DEOSSOPVSA-N 499.354 5.658 5 30 JKBC O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)c(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1 2153968 UNXXLUZAHQETJG-UHFFFAOYSA-N 463.664 6.459 5 30 JKBC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3170802 DQHNBOQHGSTSPV-UHFFFAOYSA-N 482.232 5.009 5 30 JKBC CC(C)(C)Sc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1[N+](=O)[O-] 3179763 HNXZJWLKFYEZQV-UHFFFAOYSA-N 482.533 6.200 5 30 JKBC O=[N+]([O-])c1coc2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12 2142842 LYLMPXMWYZGMIO-UHFFFAOYSA-N 455.288 5.146 5 30 JKBC O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 8637139 TWGHQPIYFNNTCG-UHFFFAOYSA-N 487.286 7.324 5 30 JKBC Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(Cl)s4)s3)o2)ccc1[N+](=O)[O-] 12368205 XXFNYAUYUQKJQB-UHFFFAOYSA-N 494.967 5.064 5 30 JKBC CC(C)(C)c1ccc(C(=O)Nc2ccccc2Sc2ncc([N+](=O)[O-])cc2C(F)(F)F)cc1 12370039 VKWZZWUHVUPJEB-UHFFFAOYSA-N 475.492 6.710 5 30 JKBC COc1cc2c(cc1OC)[C@@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 12340612 XOLOHUSZEUMZBZ-XMMPIXPASA-N 499.354 5.658 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccc(Cl)cc2)cc1 2150512 NNWGOAJSKJXMFC-UHFFFAOYSA-N 455.910 7.711 5 30 JKBC O=C(C1=NNC[C@@H]1c1c2ccccc2cc2ccccc12)c1cc2ccccc2c2ccccc12 8647948 HTAWZUUODZHFOE-GDLZYMKVSA-N 450.541 7.225 5 30 JKBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccc(C(F)(F)F)cn3)no2)cc1 1047044 BLKRTRBDBMUCNH-UHFFFAOYSA-N 458.352 5.527 5 30 JKBC C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1c2ccccc2cc2ccccc12 95617069 PCFWYMRCOJGOJL-FQEVSTJZSA-N 487.555 7.222 5 30 JKBC Nc1ccccc1S[C@H](C[N+](=O)[O-])c1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 2145324 MOFMVNPNHQYOEK-FGZHOGPDSA-N 470.576 5.071 5 30 JKBC O=[N+]([O-])c1ccc(-c2csc(-c3cc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)n2)cc1 12369181 LLGPYJDJXREOKX-UHFFFAOYSA-N 467.432 6.114 5 30 JKBC Cc1onc(-c2ccccc2Cl)c1NC(=O)Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C 12339800 OKZAQJWPHUYVNK-UHFFFAOYSA-N 482.968 7.123 5 30 JKBC O=C(NCc1nc2ccccc2nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1)c1ccccc1 1851856 OPTMJROGGAYJMN-UHFFFAOYSA-N 464.956 6.486 5 30 JKBC c1ccc(N(c2ccccc2)c2ccc3c4ccccc4c4c5ccccc5c5ccccc5c4c3c2)cc1 504801335 WUDVUUXEIHNRQF-UHFFFAOYSA-N 495.625 10.922 5 30 JKBC Cc1ccc(NC(=S)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 8637140 BSJATHQDVUUVME-UHFFFAOYSA-N 497.951 7.536 5 30 JKBC O=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@H]1c1ccc(Cl)c(Cl)c1 1024673 WIYQHEXMFBUELJ-IBGZPJMESA-N 451.287 5.188 5 30 JKBC O=C(CSCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 2141992 XKAJKXJSVZBLOI-UHFFFAOYSA-N 462.354 6.597 5 30 JKBC COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1 12370031 RTJFLPKCBDMKMX-UHFFFAOYSA-N 458.883 5.225 5 30 JKBC O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] 2143929 UFLJNBBYHNCVRY-UHFFFAOYSA-N 465.896 5.108 5 30 JKBC Cc1c(C(=O)Nc2ccccc2)c(-c2ccc(Cl)cc2Cl)nn1-c1ccc([N+](=O)[O-])cc1 12340618 SSSVMWRYIKCTRX-UHFFFAOYSA-N 467.312 6.315 5 30 JKBC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc2cc([N+](=O)[O-])ccc2oc1=O 1040737 PITSZXFUJXOXQV-UHFFFAOYSA-N 460.229 5.224 5 30 JKBC O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O 12366845 CIBOHHIKWXKOCB-UHFFFAOYSA-N 491.765 5.639 5 30 JKBC O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1 12339328 YEIMGZLMEIKWES-UHFFFAOYSA-N 462.771 6.171 5 30 JKBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 8647905 XHGYWRDXZRCQPJ-UHFFFAOYSA-N 473.941 7.512 5 30 JKBC O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 2143916 BPHUVJGDKIWBLU-UHFFFAOYSA-N 488.896 6.219 5 30 JKBC Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCS[C@H]1c1c2ccccc2cc2ccccc12 38806707 PWMROPRGUQFUPO-DEOSSOPVSA-N 464.568 5.646 5 30 JKBC CC1CCN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)CC1 1037951 UDNHRBMCOUYWLT-UHFFFAOYSA-N 479.769 5.768 5 30 JKBC O=[N+]([O-])c1ccccc1N1CCC(CCCC2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1 8649438 BRFOIPZISKXPNC-UHFFFAOYSA-N 452.555 5.806 5 30 JKBC O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Br)cc1Cl 31458316 YGEASRXGXQKDOX-UHFFFAOYSA-N 475.992 5.730 5 30 JKBC COc1ccc(-n2c(C(=CNc3cccc(C(F)(F)F)c3)[N+](=O)[O-])nnc2C(F)(F)F)cc1 2265278777 DBUIYFXSBKDQKN-UHFFFAOYSA-N 473.333 5.001 5 30 JKBC CN(CCCCOc1cc(Br)cc([N+](=O)[O-])c1)c1nc(Cl)ncc1-c1ccccc1 953057908 ZSSNMFNPXPDFEG-UHFFFAOYSA-N 491.773 5.763 5 30 JKBC CC(C)(CCOC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8626663 ATJBRJBZUFDHAF-UHFFFAOYSA-N 464.396 5.158 5 30 JKBC O=C(C1=NNC[C@H]1c1c2ccccc2cc2ccccc12)c1cc2ccccc2c2ccccc12 12368307 HTAWZUUODZHFOE-LJAQVGFWSA-N 450.541 7.225 5 30 JKBC CC(C)(C)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 2150170 JPSVKZCPVMXDEV-UHFFFAOYSA-N 452.654 7.119 5 30 JKBC CCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)cn3)cc2[N+](=O)[O-])CC1 8453667 XMKNJJUDPOZALD-UHFFFAOYSA-N 462.678 9.195 5 30 JKBC Nc1ccccc1S[C@H](C[N+](=O)[O-])c1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 13468821 MOFMVNPNHQYOEK-SZPZYZBQSA-N 470.576 5.071 5 30 JKBC Nc1c(N)c2c3ccc4c5ccccc5c(=O)c5ccc(c6ccc7c(=O)c8ccccc8c1c7c62)c3c54 137248523 SLDJTTJRBMGSFB-UHFFFAOYSA-N 486.530 7.110 5 30 JKBC