smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 252462187 QMNMZJRFPDFCHX-KFKAGJAMSA-N 262.461 4.676 5 40 CJBB biogenic Oc1ccccc1-c1ccc2c(ccc3ccccc32)n1 1507330 DFMSRJPPKPNZHN-UHFFFAOYSA-N 271.319 4.761 5 40 CJBB Cc1ccc(Cl)c(NSc2ccc([N+](=O)[O-])cc2)c1 3165411 IMCNYVVYRKTATP-UHFFFAOYSA-N 294.763 4.676 5 40 CJBB Cc1cccc(Nc2nc3ccccc3c(C)c2[N+](=O)[O-])c1 5337808 YRZGBFGEBACOBY-UHFFFAOYSA-N 293.326 4.503 5 40 CJBB O=[N+]([O-])c1ccc(Oc2ccccc2Cl)c(Cl)c1 8080215 FJASQSODYGCTBH-UHFFFAOYSA-N 284.098 4.694 5 40 CJBB O=[N+]([O-])c1ccc(SC2CCCCC2)c2ccncc12 98065910 UOOLICFDRUGLNP-UHFFFAOYSA-N 288.372 4.568 5 40 CJBB O=C(O)Cc1cccc2cc3c(ccc4ccccc43)cc12 1661374 YVOAZNOUAGAOMB-UHFFFAOYSA-N 286.330 4.773 5 40 CJBB c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCC1)C3 2227763 VGNGABIFOLZFCO-UHFFFAOYSA-N 274.387 4.617 5 40 CJBB Cc1cccc2c3nc4ccccc4nc3n(CC(C)C)c12 532112 HHAYSXBTYCIKOW-UHFFFAOYSA-N 289.382 4.702 5 40 CJBB Cc1c2ccccc2nc2c1cc1c3c(cccc32)CC1 4661611 LCHWDRHICUNQOC-UHFFFAOYSA-N 269.347 4.948 5 40 CJBB O=[N+]([O-])c1sc2ccccc2c1Nc1ccccc1 4713677 ZQHXXAOMTMKWSQ-UHFFFAOYSA-N 270.313 4.553 5 40 CJBB O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c(Cl)c1 247313965 JIRASNUZCIUYMY-UHFFFAOYSA-N 283.711 4.539 5 40 CJBB COc1nc2ccccc2c2c1sc1ccccc12 4620885 DXHFGPAEGHXSPS-UHFFFAOYSA-N 265.337 4.611 5 40 CJBB C/C(=C\c1cc2ccccc2c2ccccc12)[N+](=O)[O-] 13409536 XIPWFWNFVWILAC-ZRDIBKRKSA-N 263.296 4.631 5 40 CJBB COc1cccc2c(Cl)c3ccc(Cl)cc3nc12 5119346 YMMJYJZATITPRM-UHFFFAOYSA-N 278.138 4.703 5 40 CJBB O=[N+]([O-])c1cc(Cl)c(NC2CCCCC2)c(Cl)c1 45885888 XNDGXTBCNPGQTK-UHFFFAOYSA-N 289.162 4.646 5 40 CJBB CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)[C@@H](C)[C@H]2C1 4728945 RGEUPYOVGJGCEF-QVKFZJNVSA-N 292.446 4.827 5 40 CJBB CCCCn1c2nc3ccccc3nc2c2cccc(C)c21 2265478 ZLBXURXPBYHQSA-UHFFFAOYSA-N 289.382 4.846 5 40 CJBB COc1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21 5105367 SDADYJMDKLDVAU-UHFFFAOYSA-N 266.345 4.826 5 40 CJBB Nc1nc(-c2ccc3c(ccc4ccccc43)c2)cs1 13214377 SOPDXDKMQKFQMV-UHFFFAOYSA-N 276.364 4.699 5 40 CJBB Clc1cc(Cl)c2cc3cccc[n+]3cc2c1Cl 1648635 MMAUTZGNKZFCEG-UHFFFAOYSA-N 283.565 4.539 5 40 CJBB Clc1c2ccccc2nc2ccc(Br)cc12 85399058 JTZQOFPXAGYNPG-UHFFFAOYSA-N 292.563 4.804 5 40 CJBB CCOc1c2ccccc2c(OCC)c2ccccc12 157328 GJNKQJAJXSUJBO-UHFFFAOYSA-N 266.340 4.790 5 40 CJBB in-vitro CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 1676775 PODNEAAXQLNICQ-UHFFFAOYSA-N 299.167 4.958 5 40 CJBB CC[C@H](C)NCc1c2ccccc2cc2ccccc12 67799651 FOUYQUPTLCKCKY-AWEZNQCLSA-N 263.384 4.881 5 40 CJBB CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@@H](C)CCC[C@@H]1C 226315649 ASEJLIARIPBGRZ-QWRGUYRKSA-N 296.798 4.578 5 40 CJBB Nc1ccc2c(c1)c1cccc3oc4ccccc4n2c31 1772715078 SMSAERCJLOHCNN-UHFFFAOYSA-N 272.307 4.574 5 40 CJBB O=[N+]([O-])c1ccccc1CSc1ccc(Cl)cc1 116075 XATNLRFLCOFSGM-UHFFFAOYSA-N 279.748 4.541 5 40 CJBB COc1cc(Cl)c2nc3ccc(Cl)cc3cc2c1 4428580 CFBQIPAQXVYDHK-UHFFFAOYSA-N 278.138 4.703 5 40 CJBB CC[N@@+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 254478298 DBWXSURAVUSBEJ-INIZCTEOSA-N 282.498 4.973 5 40 CJBB CSCCC(=O)c1cc2ccccc2c2ccccc12 575359111 TXAXXNCUDHRIGW-UHFFFAOYSA-N 280.392 4.929 5 40 CJBB Nc1ccc2c(c1)sc1sc3ccccc3c12 49656 COJIJRSBFNLFTC-UHFFFAOYSA-N 255.367 4.851 5 40 CJBB COc1ccc2[nH]c3c4ccccc4[s+]cc3c2c1 5105365 UPFNCFJUMNYVJG-UHFFFAOYSA-N 266.345 4.826 5 40 CJBB OCc1c2ccccc2cc2c1ccc1ccccc12 5935215 FWFOOWHDKQMDKI-UHFFFAOYSA-N 258.320 4.639 5 40 CJBB in-vitro O=[N+]([O-])c1ccc(/C=C\C=C\c2ccccc2)c(Cl)c1 16954288 TTXQOSGKOWCNMN-HXGSSHHBSA-N 285.730 4.975 5 40 CJBB CCc1ccc(CC(=O)O)c2ccc3c(C)ccc(C)c3c12 1600745 XDSIMGPJHWJWKV-UHFFFAOYSA-N 292.378 4.799 5 40 CJBB CC(=O)c1cccc2c1cc(Cl)c1ccccc12 1676776 RCKZHOXKMGOYFT-UHFFFAOYSA-N 254.716 4.849 5 40 CJBB O=C(O)C[C@H]1CCCc2cc3c(ccc4ccccc43)cc21 1676942 ZGXFGMPELSAHGR-OAHLLOKOSA-N 290.362 4.888 5 40 CJBB C[N+]1(c2ccccc2)C=C(c2ccccc2)SC1=S 1621779 CSSKYFKCBGDURQ-UHFFFAOYSA-N 284.429 4.654 5 40 CJBB O=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2)c1 343816 BPURSLOLTLZDSI-UHFFFAOYSA-N 279.748 4.541 5 40 CJBB CCCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 252462836 WRPNTURHPQHBSJ-IPELMVKDSA-N 262.461 4.676 5 40 CJBB biogenic Cc1ccc(/C=C/c2nc3ccccc3s2)cc1[N+](=O)[O-] 7746018 PJLRRAPZLTZXPA-CMDGGOBGSA-N 296.351 4.683 5 40 CJBB CCOc1ccnc2c(C)c3c([nH]c4ccccc43)c(C)c12 13215740 JRICKMDITVLFTA-UHFFFAOYSA-N 290.366 4.885 5 40 CJBB CCCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4029971 QMNMZJRFPDFCHX-AOQMIGQVSA-N 262.461 4.676 5 40 CJBB O=c1c2ccccc2sc2cc3ccccc3cc12 5777948 HWRDHOQOYKQNMJ-UHFFFAOYSA-N 262.333 4.568 5 40 CJBB Cc1cc(=O)c2cc3ccc4cccc5ccc(c2[nH]1)c3c45 16940443 GTCGAUMMERPBLV-UHFFFAOYSA-N 283.330 4.734 5 40 CJBB O=[N+]([O-])c1ccc(NCc2cccc(Cl)c2)c(Cl)c1 6529788 HDKQJDBNWLPZLA-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB Cc1ccccc1C(=C(F)F)c1cccc([N+](=O)[O-])c1 26897485 QYVXRTSQDMDMCG-UHFFFAOYSA-N 275.254 4.559 5 40 CJBB Cc1ccc(Sc2ccc([N+](=O)[O-])c3cccnc23)cc1 6522674 UBBPYKIWIKZAFD-UHFFFAOYSA-N 296.351 4.603 5 40 CJBB C/C(Cl)=C\Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O 8574691 LZGLSNOSGGDQJB-YRNVUSSQSA-N 297.785 4.675 5 40 CJBB O=[N+]([O-])c1cc(Cl)ccc1SCc1ccccc1 1393663 SQCOCAUVBVCDBO-UHFFFAOYSA-N 279.748 4.541 5 40 CJBB O=[N+]([O-])c1ccc(/C=C/C=C\c2ccccc2)c(Cl)c1 8628586 TTXQOSGKOWCNMN-MVTUOISNSA-N 285.730 4.975 5 40 CJBB CCCCC(=O)Nc1cc(C)nc2c1ccc1ccccc12 40384403 KCANWDIURBGUDS-UHFFFAOYSA-N 292.382 4.825 5 40 CJBB c1c2c(nc3cc4nc5c(cc4cc13)CCCC5)CCCC2 3845540 JWPMBZODZCUORG-UHFFFAOYSA-N 288.394 4.541 5 40 CJBB biogenic Cc1c2ccccc2c(CO)c2ccc3ccccc3c12 2034706 JCBBZYDVQJQMMB-UHFFFAOYSA-N 272.347 4.947 5 40 CJBB in-man O=C(Nc1ccnc2c1ccc1ccccc12)c1ccccc1 40384294 MPRRQBKBYVCERQ-UHFFFAOYSA-N 298.345 4.640 5 40 CJBB Cc1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c1 5937857 WGXZOGVGXIUGMS-VMPITWQZSA-N 296.351 4.683 5 40 CJBB Cc1oc2cc3oc(=O)c4ccccc4c3c(C)c2c1C 11691906 NXZFWOMPGSMZFU-UHFFFAOYSA-N 278.307 4.618 5 40 CJBB CC(C)(C)OC(=O)c1c2ccccc2cc2ccccc12 1724932 YUEMJCIBNHREMW-UHFFFAOYSA-N 278.351 4.948 5 40 CJBB Cc1ccc(C(C)C)c(Oc2ccc(C=O)cc2[N+](=O)[O-])c1 3886332 PRRGXOYMRFGKCH-UHFFFAOYSA-N 299.326 4.631 5 40 CJBB Cc1ccc2nc3cc(N)ccc3c(-c3ccc(N)cc3)c2c1 4821644 YATJPLJXUYYNFV-UHFFFAOYSA-N 299.377 4.528 5 40 CJBB biogenic CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)[C@H](C)[C@H]2C1 4728947 RGEUPYOVGJGCEF-YCRPNKLZSA-N 292.446 4.827 5 40 CJBB Cc1ccc(Oc2ccc(Cl)c(C)c2)c([N+](=O)[O-])c1 64219809 JPMRKSRBBZMNCR-UHFFFAOYSA-N 277.707 4.657 5 40 CJBB O=C(c1cc2ccccc2c2ccccc12)C1CCC1 575358783 CZGHAJFNSOHWDX-UHFFFAOYSA-N 260.336 4.976 5 40 CJBB CC(C)c1cc(C(C)C)c(C(C)C)c([N+](=O)[O-])c1N 4139821 HGGFMAFJPNGQHR-UHFFFAOYSA-N 264.369 4.547 5 40 CJBB C=Cc1cc2ccccc2c2cc3c(cc12)C[N+](C)(C)C3 4311763 ORIVPKVXLDZCRQ-UHFFFAOYSA-N 274.387 4.726 5 40 CJBB Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2)c1 242500 IXRWJPOSOJACHZ-UHFFFAOYSA-N 271.316 4.819 5 40 CJBB O=[N+]([O-])c1ccc(Sc2ccc(O)c3ccccc23)cc1 16525409 DXLLXPBCTSEYNF-UHFFFAOYSA-N 297.335 4.605 5 40 CJBB Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc12 7847505 PFEOIYSKPCSNBK-UHFFFAOYSA-N 298.729 4.772 5 40 CJBB CCCCCc1ccc2oc(=O)c3ccc(C)cc3c2c1O 104056830 FAZZDIXUGLXTAN-UHFFFAOYSA-N 296.366 4.693 5 40 CJBB C[N+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 5535254 PZXGJNCSFPBXFN-UHFFFAOYSA-N 268.471 4.583 5 40 CJBB Cc1ccc([N+](=O)[O-])cc1Cc1cc(Cl)ccc1Cl 315105 YOOYHVBBBRATGO-UHFFFAOYSA-N 296.153 4.801 5 40 CJBB Cc1ccccc1/C=C/c1nc2cc([N+](=O)[O-])ccc2s1 7746227 NPLHFBHPKRFJHO-RMKNXTFCSA-N 296.351 4.683 5 40 CJBB CCCCNCc1c2ccccc2cc2ccccc12 13522134 SHGVPNXUAJNTAE-UHFFFAOYSA-N 263.384 4.883 5 40 CJBB O=[N+]([O-])c1ccc(/C=C/C=C/c2ccccc2)c(Cl)c1 16954289 TTXQOSGKOWCNMN-KBXRYBNXSA-N 285.730 4.975 5 40 CJBB Cn1c2ccccc2c2nc3ccccc3c(Cl)c21 1857140 KPRCLSULWXGYKE-UHFFFAOYSA-N 266.731 4.533 5 40 CJBB Cc1nc2cc3c(cc2n2cccc12)oc1ccccc13 5463133 HJZLPNKLBHLENA-UHFFFAOYSA-N 272.307 4.695 5 40 CJBB CC[N+]1(CC)Cc2cc3ccc4ccccc4c3cc2C1 4610672 UXXPUJDBEAXXGX-UHFFFAOYSA-N 276.403 4.863 5 40 CJBB Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C 6533766 DISDWAOVQQELPK-UHFFFAOYSA-N 260.340 4.795 5 40 CJBB O=[N+]([O-])c1ccccc1-c1ccccc1Cc1ccccc1 1724166 MGQVAMKDQXHRAS-UHFFFAOYSA-N 289.334 4.853 5 40 CJBB C[n+]1ccc(/C=C/c2c3ccccc3cc3ccccc23)cc1 4976567 ZFYQRHHKNPCABU-ZHACJKMWSA-N 296.393 4.988 5 40 CJBB Cc1nc2c(ccc3c2ccc2nc(C)sc23)s1 520190 MMSGFRIHGKJALO-UHFFFAOYSA-N 270.382 4.676 5 40 CJBB O=[N+]([O-])c1cc2ccccc2cc1-c1ccc(F)cc1 169800294 YXBIWYAXZDEITK-UHFFFAOYSA-N 267.259 4.554 5 40 CJBB O=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2Cl)c1 21011379 HNDKMFYHNDYPHS-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB COc1ccc2nc3c(Cl)cccc3c(Cl)c2c1 5104349 DPSBKDZOJGTWQQ-UHFFFAOYSA-N 278.138 4.703 5 40 CJBB Cc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 71971785 KMTSAUPJVAECLQ-UHFFFAOYSA-N 296.351 4.694 5 40 CJBB Cc1cccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)c1 6831984 WKZGFVNMSNGRRQ-CSKARUKUSA-N 290.322 4.622 5 40 CJBB CC(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 73642158 SAAFFWBFRUODEX-UHFFFAOYSA-N 282.299 4.526 5 40 CJBB C[N+](C)(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 1664077 KUJBSXDLVARBFQ-UHFFFAOYSA-N 295.233 4.770 5 40 CJBB O=c1cc(-c2cccs2)oc2c1ccc1ccccc12 4511171 RGZQCLTUFZUGKM-UHFFFAOYSA-N 278.332 4.675 5 40 CJBB Cc1ccc(CCCC(=O)O)c2ccc3ccccc3c12 1661367 OPECTSSXLXTIME-UHFFFAOYSA-N 278.351 4.709 5 40 CJBB Cc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)s1 6831663 FHTHDMTUMHJWSU-CSKARUKUSA-N 296.351 4.683 5 40 CJBB N[C@H](c1cc2ccccc2c2ccccc12)C(F)(F)F 72195724 UDJBRQLFCMCWQM-OAHLLOKOSA-N 275.273 4.555 5 40 CJBB C[N@@+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 254423567 PZXGJNCSFPBXFN-HNNXBMFYSA-N 268.471 4.583 5 40 CJBB C[N@+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 254423571 PZXGJNCSFPBXFN-OAHLLOKOSA-N 268.471 4.583 5 40 CJBB c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21 13490703 QQWXDAWSMPLECU-UHFFFAOYSA-N 256.308 4.956 5 40 CJBB in-vivo Cc1ccc(Sc2c(Cl)cccc2[N+](=O)[O-])cc1 8040461 VBFUDTDIYBQYCP-UHFFFAOYSA-N 279.748 4.708 5 40 CJBB CCCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4023479 WRPNTURHPQHBSJ-APBAKZIRSA-N 262.461 4.676 5 40 CJBB O=[N+]([O-])c1ccc2nc(-c3cccc4ccccc34)oc2c1 73640034 NTKDCWUNQWAEAU-UHFFFAOYSA-N 290.278 4.556 5 40 CJBB C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1 5675804 OEUXANLCGPEYQZ-NSHDSACASA-N 298.367 4.600 5 40 CJBB COC(=O)c1cccc2c1ccc1ccc3ccccc3c12 1673197 HPZJALXDKKPKNQ-UHFFFAOYSA-N 286.330 4.933 5 40 CJBB c1ccc2cn3ccc4c5ccccc5nc-4c3cc2c1 169202482 JUWHUYRMQCLHTN-UHFFFAOYSA-N 268.319 4.746 5 40 CJBB O=[N+]([O-])c1ccc(CCCCCc2ccccc2)cc1 1556070 NLFIFRDRHGCXPQ-UHFFFAOYSA-N 269.344 4.550 5 40 CJBB CCCCC(CC)(CC)OC(=O)c1ccc([N+](=O)[O-])cc1 1720598 GBMFMOGZFCHVHX-UHFFFAOYSA-N 293.363 4.501 5 40 CJBB Cc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 8040462 HQSUXYKPWSFWJN-UHFFFAOYSA-N 279.748 4.708 5 40 CJBB O=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2)cc1 1704547 ZARZEUSENWTEGY-UHFFFAOYSA-N 293.775 4.682 5 40 CJBB in-vitro O=C(O)C[C@@H]1CCCc2cc3c(ccc4ccccc43)cc21 2045425 ZGXFGMPELSAHGR-HNNXBMFYSA-N 290.362 4.888 5 40 CJBB Cc1cc(/C=C\[N+](=O)[O-])c(C)c2c1sc1ccccc12 5029629 SJPGWIJLMNKWQH-FPLPWBNLSA-N 283.352 4.919 5 40 CJBB Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1 226249689 GEPVEOPANPWUNG-BQYQJAHWSA-N 294.310 4.523 5 40 CJBB O=Cc1c2ccccc2c(C=O)c2cc3ccccc3cc12 15020903 RXDJVBXMOZKSHS-UHFFFAOYSA-N 284.314 4.771 5 40 CJBB CC[N@+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 254478299 DBWXSURAVUSBEJ-MRXNPFEDSA-N 282.498 4.973 5 40 CJBB O=[N+]([O-])c1ccc(-c2cc3cc(Cl)ccc3o2)cc1 73800 JZUAXCGNUXEFCF-UHFFFAOYSA-N 273.675 4.661 5 40 CJBB Cc1cccc2c3nc4ccccc4nc3n(C(C)C)c12 531256 BLYDLZITDXBZEG-UHFFFAOYSA-N 275.355 4.627 5 40 CJBB CCSc1ncnc2c1sc1nc3ccccc3cc12 35313204 UQSHDJGYJOWLHC-UHFFFAOYSA-N 297.408 4.505 5 40 CJBB c1ccc2c(c1)c1c(c3ccccc32)CN2CCC[C@@H]2C1 4945812 BDTAOXSJTPSFQD-CQSZACIVSA-N 273.379 4.514 5 40 CJBB Cc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(C)o2)o1 3848480 BRZPYEQKKPNOFG-UHFFFAOYSA-N 297.310 4.578 5 40 CJBB biogenic CCCc1c2ccccc2nc2ccc(Cl)cc12 4661577 RWVIFKGSOCUUAR-UHFFFAOYSA-N 255.748 4.994 5 40 CJBB CC(C)(C)c1ccc2[nH]c3nc4ccccc4nc3c2c1 96319289 HOYSWDLUDXCUCK-UHFFFAOYSA-N 275.355 4.562 5 40 CJBB C[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1Cl 24107407 DAUMNJHWCLMXPO-SECBINFHSA-N 294.713 4.560 5 40 CJBB O=[N+]([O-])c1ccc(/C=C\C=C/c2ccccc2)cc1Cl 17040393 COWFKHXDGCIUBE-XEQVNJCQSA-N 285.730 4.975 5 40 CJBB CCCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 252462835 WRPNTURHPQHBSJ-ATZDWAIDSA-N 262.461 4.676 5 40 CJBB biogenic CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@H](C)CCC[C@H]1C 226315662 ASEJLIARIPBGRZ-GHMZBOCLSA-N 296.798 4.578 5 40 CJBB CCCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 252462185 QMNMZJRFPDFCHX-ATZDWAIDSA-N 262.461 4.676 5 40 CJBB biogenic Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 5156819 QHKWEWOQKHPRFM-UHFFFAOYSA-N 296.351 4.694 5 40 CJBB O=[N+]([O-])c1cccc(C(c2ccccc2)c2ccccc2)c1 4726200 NTQGBQMMQUOCEF-UHFFFAOYSA-N 289.334 4.775 5 40 CJBB CCc1ccc(-c2nc3cc([N+](=O)[O-])cc(CC)c3o2)cc1 73641660 RXJYQWMTDMTZPI-UHFFFAOYSA-N 296.326 4.528 5 40 CJBB O=C(O)c1cc2c3ccccc3sc2c2ccccc12 1607739 SYJUHUVLKNKMHZ-UHFFFAOYSA-N 278.332 4.906 5 40 CJBB O=c1[nH]c2ccc(Cl)cc2c2c1sc1ccccc12 10493977 YZSKTPQEGSCKAI-UHFFFAOYSA-N 285.755 4.549 5 40 CJBB O=[N+]([O-])c1ccc(/C=C/C=C\c2ccccc2)cc1Cl 17040395 COWFKHXDGCIUBE-MVTUOISNSA-N 285.730 4.975 5 40 CJBB Cc1nc2c(ccc3c2ccc2sc(C)nc23)s1 3163707 YRLDJGQKOFZMBP-UHFFFAOYSA-N 270.382 4.676 5 40 CJBB CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)[C@H](C)[C@@H]2C1 4728948 RGEUPYOVGJGCEF-BTYIYWSLSA-N 292.446 4.827 5 40 CJBB O=[N+]([O-])c1cccc2c1C1c3ccccc3C2c2ccccc21 4945994 DHXMOTPZFJLSFZ-UHFFFAOYSA-N 299.329 4.582 5 40 CJBB CCCCCC1=C(C)C=C(C)C[C@]1(C)C[N+](C)(C)C 4769231 QMWBTVWZANJNAN-GOSISDBHSA-N 264.477 4.946 5 40 CJBB O=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 2565481 TYCSUDQYQORVGV-UHFFFAOYSA-N 284.098 4.694 5 40 CJBB O=Cc1ccc2c3ccccc3c3ccccc3c2c1 39628202 NXDGVEYXRSKONY-UHFFFAOYSA-N 256.304 4.959 5 40 CJBB in-vitro O=C(O)/C=C/c1c2ccccc2c(Cl)c2ccccc12 44201194 SQUSETPFBSFUSQ-MDZDMXLPSA-N 282.726 4.744 5 40 CJBB CC[C@@H](C)NCc1c2ccccc2cc2ccccc12 67799648 FOUYQUPTLCKCKY-CQSZACIVSA-N 263.384 4.881 5 40 CJBB CCc1cc([N+](=O)[O-])cc(Cl)c1N(C)C1CCCCC1 216788439 IKGYBIWVEDXCDS-UHFFFAOYSA-N 296.798 4.580 5 40 CJBB C[N+]1(C)Cc2cc3ccc4ccccc4c3c(Cl)c2C1 346428 FYDIXUNYNYAJKH-UHFFFAOYSA-N 282.794 4.736 5 40 CJBB CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4029972 QMNMZJRFPDFCHX-APBAKZIRSA-N 262.461 4.676 5 40 CJBB Cc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2c1 6912813 LYECLGKYALSACZ-XVNBXDOJSA-N 290.322 4.622 5 40 CJBB CCc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCCC1 216788376 LOGMOICIIKAGNT-UHFFFAOYSA-N 282.771 4.555 5 40 CJBB CCc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 6872222 HLYQUDIDHWRXNQ-UHFFFAOYSA-N 276.723 4.554 5 40 CJBB Cc1[nH]c2ccccc2c1CSc1ccc([N+](=O)[O-])cc1 59417513 GNXNGMUZVHKTAT-UHFFFAOYSA-N 298.367 4.677 5 40 CJBB O=[N+]([O-])c1ccccc1Oc1cccc2ccccc12 2243473 VIDIKVBBTTXDOH-UHFFFAOYSA-N 265.268 4.540 5 40 CJBB CCCCC(=O)Nc1ccnc2c1ccc1ccccc12 40384257 BWNPGAFBHWITBA-UHFFFAOYSA-N 278.355 4.517 5 40 CJBB CCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 5591179 ZLSCIZSNUQIPAJ-UHFFFAOYSA-N 255.317 4.604 5 40 CJBB COC(=O)c1cccc2c3ccccc3c3ccccc3c12 1618285 MESYQSUJXFZPJM-UHFFFAOYSA-N 286.330 4.933 5 40 CJBB CCc1cc([N+](=O)[O-])cc(Cl)c1N(C)c1ccccc1 226316186 BFNOFPPTRZWKQH-UHFFFAOYSA-N 290.750 4.579 5 40 CJBB Cc1cc([N+](=O)[O-])ccc1Nc1cccc(Cl)c1C 5813431 XQLQHCFPOVDLAK-UHFFFAOYSA-N 276.723 4.609 5 40 CJBB O=C(O)c1cc(-c2ccccc2)nc2c1ccc1ccccc12 1703597 DULGCYHBYNNEPB-UHFFFAOYSA-N 299.329 4.753 5 40 CJBB COc1ccc(Nc2ccc([N+](=O)[O-])c3ccccc23)cc1 60326567 DGOXUBUIEDJIRD-UHFFFAOYSA-N 294.310 4.500 5 40 CJBB Cc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 5002821 JYYZOLCVLGHSNW-UHFFFAOYSA-N 296.248 4.666 5 40 CJBB O=[N+]([O-])c1ccc(/C=C\C=C\c2ccccc2)cc1Cl 17040398 COWFKHXDGCIUBE-HXGSSHHBSA-N 285.730 4.975 5 40 CJBB CCCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 252462838 WRPNTURHPQHBSJ-LZQZEXGQSA-N 262.461 4.676 5 40 CJBB biogenic CCCCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 4551401 QKVRDCWCPJHWOD-UHFFFAOYSA-N 283.327 4.635 5 40 CJBB CC(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 73640016 BZGXKWKKXKIKGI-UHFFFAOYSA-N 282.299 4.526 5 40 CJBB Cc1ccc2sc(/C=C/c3cccc([N+](=O)[O-])c3)nc2c1 7716543 GFFGMEASLZCNLI-SOFGYWHQSA-N 296.351 4.683 5 40 CJBB O=[N+]([O-])c1ccccc1Sc1c(O)ccc2ccccc12 344144 ZKAJKWFOUDSKBM-UHFFFAOYSA-N 297.335 4.605 5 40 CJBB Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2c1 7586273 WMUIPIGTNMQLTN-SOFGYWHQSA-N 290.322 4.622 5 40 CJBB O=c1[nH]c2c(Cl)cc(Cl)c(Cl)c2c2ccccc12 8627964 UIKLYMJUADDOCW-UHFFFAOYSA-N 298.556 4.642 5 40 CJBB CCC[N+](C)(CCC)Cc1cc2ccccc2c2c1COC2 1250303 UZBAKEGHFJQVOX-UHFFFAOYSA-N 298.450 4.637 5 40 CJBB Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl 1707128 NMCOVSLCEMGHKK-UHFFFAOYSA-N 288.137 4.571 5 40 CJBB Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 71971759 DTHXXNBAWFKDCT-UHFFFAOYSA-N 296.351 4.694 5 40 CJBB Cc1cc(C)c(-c2c(C)cc(C)c([N+](=O)[O-])c2C)c(C)c1N 1610572 LOVAKFLMFLVAHH-UHFFFAOYSA-N 298.386 4.695 5 40 CJBB COc1cc2c(O)c3ccccc3cc2c2ccccc12 1661490 ZLFCZSVADPENLR-UHFFFAOYSA-N 274.319 4.860 5 40 CJBB Cn1c2ccc(C(C)(C)C)cc2c2nc3ccccc3nc21 96026324 XOGSBNVPWJAAKS-UHFFFAOYSA-N 289.382 4.572 5 40 CJBB Cc1ccc(C(c2ccc(C)o2)c2ccccc2[N+](=O)[O-])o1 3846762 KTYHJKVESMAXPY-UHFFFAOYSA-N 297.310 4.578 5 40 CJBB biogenic O=C(O)c1cc(-c2ccccc2)nc2ccc3ccccc3c12 349484 LVGBEBWTJLZXJN-UHFFFAOYSA-N 299.329 4.753 5 40 CJBB O=c1[nH]c2cc(Cl)c(Cl)cc2c2ccc(Cl)cc12 8627896 LNRLWKRWHZSQIM-UHFFFAOYSA-N 298.556 4.642 5 40 CJBB CCC(CC)C(=O)Nc1ccnc2c1ccc1ccccc12 40384300 BAZXSAVGBMXZTM-UHFFFAOYSA-N 292.382 4.763 5 40 CJBB CN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Cl 226316980 WEDOZSBEFSWUJB-UHFFFAOYSA-N 297.141 4.670 5 40 CJBB CCCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 252462837 WRPNTURHPQHBSJ-KFKAGJAMSA-N 262.461 4.676 5 40 CJBB biogenic C[C@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1Cl 24107409 DAUMNJHWCLMXPO-VIFPVBQESA-N 294.713 4.560 5 40 CJBB CC(C)(C)c1ccc2oc3c4ccccc4c(=O)oc3c2c1 19941811 FJPDRTZEFRDSQC-UHFFFAOYSA-N 292.334 4.990 5 40 CJBB CCCC[n+]1c2ccccc2c(C)c2c3ccccc3[nH]c21 5421364 LGAINZCYCPIALC-UHFFFAOYSA-O 289.402 4.870 5 40 CJBB CC(C)c1cccc2sc3ccccc3c(=O)c12 33962480 YIKSHDNOAYSSPX-UHFFFAOYSA-N 254.354 4.538 5 40 CJBB CN(C)CCCc1c2ccccc2nc2ccc(Cl)cc12 3954431 DVKMCJHBYZIKOL-UHFFFAOYSA-N 298.817 4.536 5 40 CJBB in-vitro O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccccc2)cc1 4416862 PYIFQWWZCFQJQJ-UHFFFAOYSA-N 289.334 4.775 5 40 CJBB Cc1ccc(Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] 254934 BMPVGFBKCWHCEX-UHFFFAOYSA-N 278.311 4.800 5 40 CJBB c1ccc2c(c1)c1c(c3ccccc32)CN2CCC[C@H]2C1 1668091 BDTAOXSJTPSFQD-AWEZNQCLSA-N 273.379 4.514 5 40 CJBB CCN(CC)CC(=O)c1ccc2c(ccc3ccccc32)c1 1569698 KSUNUYKECWULSC-UHFFFAOYSA-N 291.394 4.518 5 40 CJBB CCCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4023478 WRPNTURHPQHBSJ-AOQMIGQVSA-N 262.461 4.676 5 40 CJBB O=[N+]([O-])c1ccc(-c2ccccc2-c2ccccc2)cc1 1603310 KZFBUSIWPWBNHD-UHFFFAOYSA-N 275.307 4.929 5 40 CJBB Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(Cl)cc12 1622745 VGJDFFFWUKUMJT-UHFFFAOYSA-O 295.793 4.569 5 40 CJBB O=[N+]([O-])c1ccc(-c2cc(Cl)ccc2Cl)cc1F 514282272 KQRAVCKZIADSOA-UHFFFAOYSA-N 286.089 4.708 5 40 CJBB O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1Cl 265030 UZUWTTGSBGJFLV-UHFFFAOYSA-N 284.098 4.694 5 40 CJBB O=[N+]([O-])c1cc(Cl)ccc1SCc1ccccc1F 6549584 VFZUNDYAUZODFC-UHFFFAOYSA-N 297.738 4.680 5 40 CJBB Nc1cc2c3ccccc3c(F)cc2c2ccccc12 398858 GMJWUOVMDJKMKA-UHFFFAOYSA-N 261.299 4.868 5 40 CJBB CCC1(CC)c2ccccc2C(CC)(CC)[N+]1(C)C 1703531 QNUWDGZRXFIIEA-UHFFFAOYSA-N 260.445 4.807 5 40 CJBB Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(C)C 205538 AMTIAWGJQQXAGT-UHFFFAOYSA-N 289.382 4.702 5 40 CJBB CC[N+](C)(C)Cc1ccccc1SCc1ccccc1 1691046 AOPCVUOSNPUTSF-UHFFFAOYSA-N 286.464 4.575 5 40 CJBB O=C(c1cc2ccccc2c2ccccc12)C(F)(F)F 2378605 CTTFSYLJTVALDE-UHFFFAOYSA-N 274.241 4.738 5 40 CJBB CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 252462186 QMNMZJRFPDFCHX-IPELMVKDSA-N 262.461 4.676 5 40 CJBB biogenic Cc1c2c(cc3c1ccc1ccccc13)C[N+]1(CCCC1)C2 1059799 ATVIGBASFYKFNS-UHFFFAOYSA-N 288.414 4.926 5 40 CJBB O=C(O)Cc1c2ccccc2cc2c1ccc1ccccc12 44374338 MSKUXZMLVIOBEL-UHFFFAOYSA-N 286.330 4.773 5 40 CJBB in-vitro O=[N+]([O-])c1cc(Cl)cc(Cl)c1NC1CCCCC1 45958938 VMFXSRZBJSYSPX-UHFFFAOYSA-N 289.162 4.646 5 40 CJBB O=[N+]([O-])c1ccc(-c2cc3ccc4ccccc4n3c2)cc1 199407556 YITZKMKDIHJBQV-UHFFFAOYSA-N 288.306 4.668 5 40 CJBB Brc1cccc2ccc3ccccc3c12 96336224 NJESAUCSIMQRGL-UHFFFAOYSA-N 257.130 4.756 5 40 CJBB Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 1689068 AWDZSOFOSCNUAA-UHFFFAOYSA-N 297.232 4.714 5 40 CJBB O=[N+]([O-])c1ccc2nc(-c3ccc4ccccc4c3)oc2c1 73640036 SADHZLZMYVPZHL-UHFFFAOYSA-N 290.278 4.556 5 40 CJBB O=[N+]([O-])c1cc(Cl)ccc1Oc1ccccc1Cl 3014185 AXWRVQCZOCJLFC-UHFFFAOYSA-N 284.098 4.694 5 40 CJBB O=C1CC[C@H]2CCc3c4ccccc4cc4ccc1c2c34 77319285 CXZLQXBUKJCILW-GFCCVEGCSA-N 272.347 4.999 5 40 CJBB in-vitro Clc1c2ccccc2nc2c1[nH]c1ccccc12 6583621 DUMZYVAZBKDIQG-UHFFFAOYSA-N 252.704 4.523 5 40 CJBB O=[N+]([O-])c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 73642144 IHAJMOJXJQOKFS-UHFFFAOYSA-N 290.278 4.556 5 40 CJBB O=Cc1c2ccccc2cc2c1ccc1ccccc12 1593361 PNJAZYMJSFCLFD-UHFFFAOYSA-N 256.304 4.959 5 40 CJBB CC(C)n1c2ccc(Cl)cc2c2nc3ccccc3nc21 1448954 IZGUCHYNUBYTBA-UHFFFAOYSA-N 295.773 4.972 5 40 CJBB CC(C)CNCc1c2ccccc2cc2ccccc12 5096940 KVXKTKVFKWYTPX-UHFFFAOYSA-N 263.384 4.739 5 40 CJBB O=[N+]([O-])c1ccc(/C=C\C=C/c2ccccc2)c(Cl)c1 16954287 TTXQOSGKOWCNMN-XEQVNJCQSA-N 285.730 4.975 5 40 CJBB O=Cc1c2ccccc2c(C=O)c2c1ccc1ccccc12 6118313 VUJRBHIBORKESK-UHFFFAOYSA-N 284.314 4.771 5 40 CJBB CCCCCC1=C(C)C=C(C)C[C@@]1(C)C[N+](C)(C)C 1664095 QMWBTVWZANJNAN-SFHVURJKSA-N 264.477 4.946 5 40 CJBB Cc1oc2c(C)c3o/c(=N/O)c4ccccc4c3cc2c1C 13689921 IAIMEVOITJVKBG-VHEBQXMUSA-N 293.322 4.547 5 40 CJBB O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2Cl)cc1 21800009 NGMWLDBWPWMOBL-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB O=C1CC[C@@H]2CCc3c4ccccc4cc4ccc1c2c34 77319287 CXZLQXBUKJCILW-LBPRGKRZSA-N 272.347 4.999 5 40 CJBB in-vitro CCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 2204216 QOSWGYZPJMXDCN-UHFFFAOYSA-N 289.382 4.846 5 40 CJBB O=[N+]([O-])/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 5567987 MFVOZHZUEAKVBU-AATRIKPKSA-N 284.098 4.501 5 40 CJBB CC(C)(C)c1coc2cc3oc(=O)c4ccccc4c3cc12 489349 ZSLJSDYXDQOLDG-UHFFFAOYSA-N 292.334 4.990 5 40 CJBB biogenic O=[N+]([O-])c1ccc2oc(-c3cccc4ccccc34)nc2c1 73642153 AYDIPHYIMJZKHK-UHFFFAOYSA-N 290.278 4.556 5 40 CJBB COc1cc2ncc3sc4ccccc4c3c2cc1OC 34203765 ZIQYKMOZTCMTCB-UHFFFAOYSA-N 295.363 4.620 5 40 CJBB Cc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 1653734 BYHFFXRDZVPQCW-UHFFFAOYSA-N 260.340 4.795 5 40 CJBB CC[N+](C)(C)[C@H](C)CC(c1ccccc1)c1ccccc1 1843042 JEJBJBKVPOWOQK-QGZVFWFLSA-N 282.451 4.693 5 40 CJBB world CN(C)CCc1ccc2ccc3cccc4ccc1c2c34 1570821 YEXZKCIRVXODIL-UHFFFAOYSA-N 273.379 4.688 5 40 CJBB Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)C)cc3)oc12 73639261 CVZIHQZSAJRIHL-UHFFFAOYSA-N 296.326 4.835 5 40 CJBB C[C@@H](CC[N+](C)(C)Cc1ccccc1)CC(C)(C)C 6487167 YCMMTGAHHZGYMC-INIZCTEOSA-N 262.461 4.725 5 40 CJBB O=[N+]([O-])c1cccc(NCc2c(Cl)cccc2Cl)c1 34990129 OGJXCRPMOBNKPW-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB Cc1cccc(Sc2ccc([N+](=O)[O-])c3ncccc23)c1 59497590 NVRQBUPNKOCDDD-UHFFFAOYSA-N 296.351 4.603 5 40 CJBB O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2Cl)cc1 34979474 SAHLNXJLZQJBBH-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB CC(C)c1ccc2c(=O)c3ccccc3sc2c1 5294966 FBKCIXGXXJOPJS-UHFFFAOYSA-N 254.354 4.538 5 40 CJBB O=[N+]([O-])c1cc(Cl)c(Cl)cc1OC1CCCCC1 242400324 AUGKNOYOOIIVCD-UHFFFAOYSA-N 290.146 4.613 5 40 CJBB O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)cc1 166532 NCCRTWSKGUMZTF-UHFFFAOYSA-N 284.098 4.694 5 40 CJBB Cc1cc(NC(=O)CC(C)C)c2ccc3ccccc3c2n1 40384419 CVYCGBSKOKHCRQ-UHFFFAOYSA-N 292.382 4.681 5 40 CJBB CCCCCn1c2ccccc2c2nc3ccccc3nc21 1768978 LJLZGRZJMJALKP-UHFFFAOYSA-N 289.382 4.928 5 40 CJBB COc1ccc2ncc3sc4ccccc4c3c2c1 34188658 KILBRVYOEDVOGY-UHFFFAOYSA-N 265.337 4.611 5 40 CJBB C[N+](C)(Cc1ccccc1Cl)Cc1ccccc1Cl 1664076 CLJWHNAIUDQRCT-UHFFFAOYSA-N 295.233 4.770 5 40 CJBB Cc1ccsc1/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 5898696 QPXZHGQTFRJBMS-BQYQJAHWSA-N 296.351 4.683 5 40 CJBB C[N+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1 1308217 IBUMOKBVUFBEBE-UHFFFAOYSA-N 274.387 4.597 5 40 CJBB O=C(c1c2ccccc2cc2ccccc12)C1CCC1 575356873 JCHZABXHSSXZBE-UHFFFAOYSA-N 260.336 4.976 5 40 CJBB CC(=O)n1c2ccccc2c2nc3ccc(Cl)cc3cc21 517651 OCVDVAVDDKBZPM-UHFFFAOYSA-N 294.741 4.656 5 40 CJBB biogenic Cc1c(-n2cccc2)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C 138314 QBTFBQFAURJLIF-UHFFFAOYSA-N 298.386 4.653 5 40 CJBB O=[N+]([O-])c1ccc2[s+]cc3c4ccccc4[nH]c3c2c1 5105354 POIPWSDWSNRPNF-UHFFFAOYSA-N 281.316 4.725 5 40 CJBB CC1(C)C=Cc2cc3c(ccc4ccccc43)nc2C1 4708024 WXYWRPXDFOSTDH-UHFFFAOYSA-N 259.352 4.984 5 40 CJBB CCCSc1nc2ccccc2c2nc3ccccc3n12 12695602 ZZCAUBWZYHUQGC-UHFFFAOYSA-N 293.395 4.538 5 40 CJBB C[C@H](CC[N+](C)(C)Cc1ccccc1)CC(C)(C)C 1760478 YCMMTGAHHZGYMC-MRXNPFEDSA-N 262.461 4.725 5 40 CJBB CCCCCCn1c2ccccc2c(=O)c2ccccc21 4420582 DZDOJHWZERGMLO-UHFFFAOYSA-N 279.383 4.735 5 40 CJBB O=[N+]([O-])c1ccc(NCc2c(Cl)cccc2Cl)cc1 35018424 BCJMXZMGGGHCCC-UHFFFAOYSA-N 297.141 4.514 5 40 CJBB Cc1cccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)c1 6234359 SVJCJTSBHSXJLG-CMDGGOBGSA-N 290.322 4.622 5 40 CJBB CCn1c2ccccc2c2c3ncc4cccn4c3ccc21 1589497 BJSMVXRUORIPBE-UHFFFAOYSA-N 285.350 4.615 5 40 CJBB S=c1nc2oc3ccc4ccccc4c3cc-2s1 499804 YBKOVWVTABUHBC-UHFFFAOYSA-N 269.350 4.877 5 40 CJBB c1ccc2c(c1)[nH]c1cc3[nH]c4ccccc4c3cc12 16697844 UVHIWKCVGUMHNB-UHFFFAOYSA-N 256.308 4.956 5 40 CJBB in-vitro CC[N+](C)(C)[C@@H](C)CC(c1ccccc1)c1ccccc1 1481836 JEJBJBKVPOWOQK-KRWDZBQOSA-N 282.451 4.693 5 40 CJBB world NCCCCc1ccc2ccc3cccc4ccc1c2c34 2562399 BKRIEFUMDWSFKX-UHFFFAOYSA-N 273.379 4.865 5 40 CJBB in-vitro Clc1ccc2cc3c(cc2c1)C[N+]1(CCCCC1)C3 494851 YJQPIKAFBXTDFX-UHFFFAOYSA-N 272.799 4.508 5 40 CJBB CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)[C@@H](C)[C@@H]2C1 4728946 RGEUPYOVGJGCEF-VFNWGFHPSA-N 292.446 4.827 5 40 CJBB CC[N+]1(C2CCCCC2)SC(=S)C2=C1CCCC2 5477026 DBWXSURAVUSBEJ-UHFFFAOYSA-N 282.498 4.973 5 40 CJBB O=[N+]([O-])c1cc(C(F)(F)F)cc2sc3ccccc3c12 71790080 KJLDQWABBAPGSX-UHFFFAOYSA-N 297.257 4.982 5 40 CJBB CCOC(=O)c1ccc2ccc3cccc4ccc1c2c34 44144012 PPAOYTYKVATXSG-UHFFFAOYSA-N 274.319 4.761 5 40 CJBB CCCCn1c2ccc(F)cc2c2nc3ccccc3nc21 6629462 HZNFKWSUZUXNNB-UHFFFAOYSA-N 293.345 4.677 5 40 CJBB O=[N+]([O-])/C=C/c1ccc(Sc2ccc(Cl)cc2)cc1 465709 XLCNWPLNMRZQJD-MDZDMXLPSA-N 291.759 4.739 5 40 CJBB biogenic O=[N+]([O-])c1cccc(-c2ccc(-c3ccccc3)cc2)c1 339093 GFANQKAOTZTXLT-UHFFFAOYSA-N 275.307 4.929 5 40 CJBB CCCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 252462188 QMNMZJRFPDFCHX-LZQZEXGQSA-N 262.461 4.676 5 40 CJBB biogenic C[N@+]1(C2CCCCC2)SC(=S)C2=C1CCCCC2 254646403 SIJVTEWOMZQJIN-MRXNPFEDSA-N 282.498 4.973 5 40 CJBB CCCCCOc1ccc2c(oc(=O)c3ccccc32)c1C 1797664 CYLTUSYEFNEQDR-UHFFFAOYSA-N 296.366 4.824 5 40 CJBB C[N+]1(C2CCCCC2)SC(=S)C2=C1CCCCC2 5535270 SIJVTEWOMZQJIN-UHFFFAOYSA-N 282.498 4.973 5 40 CJBB O=[N+]([O-])c1ccc(SC2CCCCC2)c2cccnc12 59488856 SBMLZTOWALQIPU-UHFFFAOYSA-N 288.372 4.568 5 40 CJBB CSCCC(=O)c1c2ccccc2cc2ccccc12 575357050 TZQMQTXNQHENIN-UHFFFAOYSA-N 280.392 4.929 5 40 CJBB N[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F 72195726 KKAPHUQWVJTVRZ-HNNXBMFYSA-N 275.273 4.555 5 40 CJBB CN(C)c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 5520550 CABRGZMDAIIBRJ-UHFFFAOYSA-N 290.322 4.558 5 40 CJBB Cc1ccccc1-c1c2ccccc2c2ccccc2[n+]1[O-] 1556794 LRUGJQRGTMNCDA-UHFFFAOYSA-N 285.346 4.602 5 40 CJBB CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 3156694 ZWOYWHYRFBLDEV-UHFFFAOYSA-N 271.316 4.685 5 40 CJBB CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@@H](C)CCC[C@H]1C 226315657 ASEJLIARIPBGRZ-PHIMTYICSA-N 296.798 4.578 5 40 CJBB Nc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 22114913 FLHLXBLRKWVMSM-UHFFFAOYSA-N 290.322 4.511 5 40 CJBB Nc1ccc(-c2c3ccccc3nc3ccccc23)cc1 4133098 FBYIXUGLBVYXGI-UHFFFAOYSA-N 270.335 4.637 5 40 CJBB c1ccc2c(c1)ccc1c2ccc2sc3ccccc3[n+]21 1870588 ZUEIVLCPSHAHSL-UHFFFAOYSA-N 286.379 4.946 5 40 CJBB Cc1ccccc1/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 6831939 UDLIELXAJGNCNT-PKNBQFBNSA-N 290.322 4.622 5 40 CJBB Cc1cccc(Nc2c3ccccc3c3ccccc3[n+]2C)c1 2272438 GJNGKVRKPCPSGY-UHFFFAOYSA-O 299.397 4.870 5 40 CJBB C[N+]1(CCCCCCCCCCCCCO)CCCC1 4184488 ZIMQSCPYBZPKEW-UHFFFAOYSA-N 284.508 4.510 5 40 CJBB CCCCCC(=O)Nc1ccnc2c1ccc1ccccc12 40384345 MPQFQHZTIJMTEM-UHFFFAOYSA-N 292.382 4.907 5 40 CJBB c1ccc2c(c1)c1ccccc1c1nc3c(nc21)CCCC3 1744561 MMPFZWXSTCVPMZ-UHFFFAOYSA-N 284.362 4.815 5 40 CJBB O=[N+]([O-])c1ccc(/C=C/C=C/c2ccccc2)cc1Cl 1750253 COWFKHXDGCIUBE-KBXRYBNXSA-N 285.730 4.975 5 40 CJBB c1ccc(-c2nnc3c4ccccc4c4ccccc4n23)cc1 500581 VLMOWHRXUYFIKX-UHFFFAOYSA-N 295.345 4.703 5 40 CJBB CC(C)c1cc(C(C)C)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-] 33608705 NGJYAFYAFKBGRH-UHFFFAOYSA-N 294.351 4.873 5 40 CJBB Clc1cc(Cl)c2[nH]c3nc4ccccc4nc3c2c1 8617465 YDUWMXJTLKWJGL-UHFFFAOYSA-N 288.137 4.571 5 40 CJBB O=c1[nH]c2c(Cl)cc(Cl)cc2c2ccc(Cl)cc12 8637595 RUKLFZUVASMGAA-UHFFFAOYSA-N 298.556 4.642 5 40 CJBB Cc1ccc2c(Nc3ccccc3)c([N+](=O)[O-])sc2c1 4622788 NAVSYLBAPWLGAG-UHFFFAOYSA-N 284.340 4.862 5 40 CJBB O=c1[nH]c2cc(Cl)cc(Cl)c2c2ccc(Cl)cc12 17021003 LUUVCQVSSQXFKV-UHFFFAOYSA-N 298.556 4.642 5 40 CJBB O=[N+]([O-])c1c(F)cccc1Nc1cccc2ccccc12 4933955 RNWVBLYAYGIPLI-UHFFFAOYSA-N 282.274 4.631 5 40 CJBB Clc1nc2ccc(Br)cc2c2ccccc12 1722490 KGKQZMKTBCDZCZ-UHFFFAOYSA-N 292.563 4.804 5 40 CJBB O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)c(Cl)c1 3157218 CGEZGBMNRWUEPG-UHFFFAOYSA-N 290.731 4.525 5 40 CJBB CCSc1c2ccccc2nc2c(OC)ccc(OC)c12 5499931 JMZRMPLYFBAQHM-UHFFFAOYSA-N 299.395 4.517 5 40 CJBB c1ccc2c(c1)ccc1c[n+]3c(ccc4ccccc43)cc12 1713774 BKTRZVAAEJONKK-UHFFFAOYSA-N 280.350 4.885 5 40 CJBB CCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 1448955 JLEULSBSALPCMP-UHFFFAOYSA-N 295.773 4.801 5 40 CJBB C[N@@+]1(C2CCCCC2)SC(=S)C2=C1CCCCC2 254646397 SIJVTEWOMZQJIN-INIZCTEOSA-N 282.498 4.973 5 40 CJBB C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1 5672393 OEUXANLCGPEYQZ-LLVKDONJSA-N 298.367 4.600 5 40 CJBB CCN(CC)CC(=O)c1cc2ccccc2c2ccccc12 1569699 YDRLNQJXCKGVSH-UHFFFAOYSA-N 291.394 4.518 5 40 CJBB O=[N+]([O-])/C(=C\Sc1ccc(Cl)cc1)c1ccccc1 6829374 VNGXCHFYDXWGMX-UVTDQMKNSA-N 291.759 4.707 5 40 CJBB O=c1cc(-c2ccccc2)c2cc3ccccc3cc2o1 384858 KFRRCRODXMKGEU-UHFFFAOYSA-N 272.303 4.613 5 40 CJBB