smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)c1cc2ccccc2c2ccc3ccccc3c12 1841998 BTMIXCXECURAKO-UHFFFAOYSA-N 286.330 4.933 5 1 CJBF Cc1ccc(Sc2c([N+](=O)[O-])cnc3ccccc23)cc1 72138278 YYSJFKDWIKXUPG-UHFFFAOYSA-N 296.351 4.603 5 1 CJBF Cc1cccc2c1[nH]c1c3c4ccccc4nc-3c[nH]c12 100660563 WHEUGJHMVJCNEP-UHFFFAOYSA-N 271.323 4.611 5 1 CJBF O=[N+]([O-])c1c(Nc2ccccc2)sc2ccccc12 4132188 KKHINCWOAVUQBV-UHFFFAOYSA-N 270.313 4.553 5 1 CJBF CC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21 13780967 RPMPNSIAJLJJTG-UHFFFAOYSA-N 294.354 4.869 5 1 CJBF O=c1cc(-c2ccc(F)cc2)oc2ccc3ccccc3c12 169482072 RFPDEKVGEQJZQX-UHFFFAOYSA-N 290.293 4.752 5 1 CJBF C[n+]1c2ccc(Cl)cc2cc2sc3ccccc3c21 28641923 YBFURPMXVSXEEK-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF CCCC(CCC)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279004 CUJALBUVBYPXAN-UHFFFAOYSA-N 289.331 4.740 5 1 CJBF CCCc1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587646297 ZMZLQTNETITBGT-UHFFFAOYSA-N 298.317 4.835 5 1 CJBF Cn1c2ccccc2c(=Nc2ccccc2)c2ccccc21 5161551 QHOFMRHCWSWZSG-UHFFFAOYSA-N 284.362 4.564 5 1 CJBF Cc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1 39024120 HTQOUKGHDBLEQZ-UHFFFAOYSA-N 286.330 4.922 5 1 CJBF O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12 13608131 PBCBXDLSTLVGDE-UHFFFAOYSA-N 290.293 4.752 5 1 CJBF in-vivo CC(C)[C@@H](O)c1cc2ccccc2c2ccccc12 39079046 BDWPZLXMZFOVRU-GOSISDBHSA-N 250.341 4.682 5 1 CJBF COc1ccc2cc3c(ccc4oc([N+](=O)[O-])cc43)cc2c1 6018994 NKJWFDBNFXTQJC-UHFFFAOYSA-N 293.278 4.656 5 1 CJBF CN1CC=C(Oc2cc3ccccc3c3ccccc23)CC1 13651688 MMYSJJSSAXKJIM-UHFFFAOYSA-N 289.378 4.591 5 1 CJBF Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1 169544890 RWQVIQMXRRUCCE-UHFFFAOYSA-N 284.382 4.793 5 1 CJBF COC(=O)c1cc2ccccc2c2ccc3c(c12)CCCC3 1841996 LDZINQZRRQEZSW-UHFFFAOYSA-N 290.362 4.658 5 1 CJBF O=[N+]([O-])c1ccc(-c2cc3ccccc3o2)c2ncccc12 1857642668 OPOGVMVCLIOJQM-UHFFFAOYSA-N 290.278 4.556 5 1 CJBF c1coc(-c2nc3c4ccccc4c4occc4c3[nH]2)c1 45348846 KVKQKVAKCXJGRP-UHFFFAOYSA-N 274.279 4.722 5 1 CJBF C[n+]1ccc(/C=C/c2cc3ccccc3c3ccccc23)cc1 26837034 CUIDVHMKFCRIHY-ZHACJKMWSA-N 296.393 4.988 5 1 CJBF O=[N+]([O-])c1ccccc1-c1c(C2CC2)[nH]c2cccc(F)c12 587636117 RABVLHPWSVFHJU-UHFFFAOYSA-N 296.301 4.760 5 1 CJBF CC(C)[C@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1 587259235 ROKPQBJMFYGKBR-INIZCTEOSA-N 289.382 4.525 5 1 CJBF CC(C)=CCC/C(C)=C/c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587969562 ZKRGOXLLAJEHMD-XYOKQWHBSA-N 299.374 4.929 5 1 CJBF CC1(C)C(/C=C/c2ccccc2[N+](=O)[O-])=Nc2ccccc21 96934721 QLBDBWAZLVBJNV-VAWYXSNFSA-N 292.338 4.672 5 1 CJBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1cccc(Cl)c1 587644749 MJLMQYFTQQQJBF-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cc1ccc2nc3n(C)c4ccc(C)cc4c(C)c-3c2c1 100888841 YPFMIJKDSYHEFH-UHFFFAOYSA-N 274.367 4.757 5 1 CJBF O=[N+]([O-])c1cccc2[nH]c(C(F)F)c(-c3ccccc3)c12 587645817 DUBLOWQDYPAMFR-UHFFFAOYSA-N 288.253 4.681 5 1 CJBF O=[N+]([O-])c1ccccc1-c1c(C2CC2)[nH]c2cc(F)ccc12 587634965 CDBXNKCQJQWABD-UHFFFAOYSA-N 296.301 4.760 5 1 CJBF COc1cc2ccc3c4ccccc4cnc3c2cc1OC 13220557 HDKHMMXHQADIIP-UHFFFAOYSA-N 289.334 4.558 5 1 CJBF COc1cc2cnc3c4ccccc4ccc3c2cc1OC 1629516 HRZKEZNXDUQWDZ-UHFFFAOYSA-N 289.334 4.558 5 1 CJBF O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2 1841943 QUPDTYKBWONTFE-UHFFFAOYSA-N 298.081 4.800 5 1 CJBF Cn1c2c3ccc(F)cc3nc-2c(Cl)c2ccccc21 203806657 LJAREKAMSPEGNP-UHFFFAOYSA-N 284.721 4.624 5 1 CJBF FC(F)(F)c1ccc2c(c1)[nH]c1cc3[nH]ccc3cc12 72110438 HCDAKMLCGAHVQH-UHFFFAOYSA-N 274.245 4.821 5 1 CJBF Cc1c2cccc-2c(N(C)C)cc2c1[nH]c1ccccc12 1662097 XDGBBAWNKTVSFH-UHFFFAOYSA-N 274.367 4.800 5 1 CJBF CCCCCc1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12 26961368 TYFVZMKTSFPUAE-UHFFFAOYSA-N 296.366 4.693 5 1 CJBF O=c1cc(-c2cccc(F)c2)oc2c1ccc1ccccc12 13608134 PJCRQJRMDLDKLR-UHFFFAOYSA-N 290.293 4.752 5 1 CJBF in-vivo CCOc1c2ccccc2nc2oc3ccccc3c12 45287944 ZPGCYPDDVDIZHC-UHFFFAOYSA-N 263.296 4.533 5 1 CJBF O=c1cc(Nc2ccccc2)c2ccc3ccccc3c2o1 53276420 IZXZXXZSJOGPSU-UHFFFAOYSA-N 287.318 4.690 5 1 CJBF Cc1c2ccn(C)cc2c(C)c2c1nc1cc(F)ccc12 377815990 RRCYBUUOGCVENA-UHFFFAOYSA-N 278.330 4.636 5 1 CJBF C[n+]1c2ccccc2c(Cl)c2sc3ccccc3c21 13555511 PBNDNRCHTBPHMM-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF CN1CC=C(Cc2cc3ccccc3c3ccccc23)CC1 13651687 HOFDIVDAVZWECB-UHFFFAOYSA-N 287.406 4.797 5 1 CJBF CC(C)c1c2nc3ccccc3c-2n(C)c2ccccc12 100991162 SJPBNUIPWOHEAC-UHFFFAOYSA-N 274.367 4.955 5 1 CJBF CN[C@@H](C)/C=C/c1c2ccccc2cc2ccccc12 103228102 KZDVSOVJHXRRTO-GETOMWPZSA-N 261.368 4.614 5 1 CJBF Cc1ccc(-c2ccc3c(c2)c2ccccc2c[n+]3C)cc1 1857538534 PIIARNMPBGKYIW-UHFFFAOYSA-N 284.382 4.793 5 1 CJBF Cc1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12 587644742 MBLMPHZQJPBUSV-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cc1cc(/C=C2\C=Cc3ccccc32)cc(C)c1[N+](=O)[O-] 36381102 GHKIVLHWRRGJGB-LFIBNONCSA-N 277.323 4.779 5 1 CJBF CC(C)Nc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12 587647067 OMNMHIHBRUZMFJ-UHFFFAOYSA-N 295.342 4.563 5 1 CJBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1Cl 587644381 ADXXOFYGLUDMGM-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF CCCCCC[n+]1cc2ccccc2c2ccccc21 137445844 DCINUNVUCRUUEH-UHFFFAOYSA-N 264.392 4.861 5 1 CJBF O=c1c(-c2ccccc2)coc2c1ccc1ccccc12 136582082 WPZTUVYCRSZREL-UHFFFAOYSA-N 272.303 4.613 5 1 CJBF CN[C@H](C)/C=C/c1c2ccccc2cc2ccccc12 103228106 KZDVSOVJHXRRTO-GCZGRYASSA-N 261.368 4.614 5 1 CJBF CCCC[C@@H](CC)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279928 VATNDMVMOZJFPR-LLVKDONJSA-N 289.331 4.740 5 1 CJBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1Cl 587644382 AEEYSMHHHGMWIL-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Oc1ccc2cc3c(ccc4cc(O)ccc43)cc2c1 2002371 CQTBIAMUVNXBKY-UHFFFAOYSA-N 260.292 4.557 5 1 CJBF C1=Cc2c3cccc4ccc5c(c6c(ccc(c26)C1)CC=5)c43 72172199 DJYKZORGJBMJLZ-UHFFFAOYSA-N 278.354 4.771 5 1 CJBF c1ccc2c(c1)c1ccccc1c1[nH]c(CC3CC3)nc21 587963533 ODHHKTQGZCUFAT-UHFFFAOYSA-N 272.351 4.822 5 1 CJBF CC(C)=CCC/C(C)=C/c1nc2cccc([N+](=O)[O-])c2[nH]1 587967481 KHCMMTBTNXVHLS-ZRDIBKRKSA-N 285.347 4.621 5 1 CJBF Cc1c(-c2cccc(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12 587644606 HLCFPMWOFSZGHE-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF O=[N+]([O-])c1ccc2c3ccccc3n(-c3ccccc3)c2c1 1857618698 XWDCEGHBTBXAOF-UHFFFAOYSA-N 288.306 4.692 5 1 CJBF CC(C)=CCC/C(C)=C\c1nc2cccc([N+](=O)[O-])c2[nH]1 587967477 KHCMMTBTNXVHLS-BENRWUELSA-N 285.347 4.621 5 1 CJBF O=c1cc([C@H]2C[C@@H]3C=C[C@H]2C3)oc2c1ccc1ccccc12 1857592920 JYJCDLPKPQDUFG-IFIJOSMWSA-N 288.346 4.626 5 1 CJBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(Cl)cc1 587644427 CIHRPMDZZYZUMK-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF c1ccc2c(c1)ccn1ccc3c4ccccc4nc-3c21 1647056 ARFIULSVDJRUHR-UHFFFAOYSA-N 268.319 4.746 5 1 CJBF CCc1cccc2c1ccc1c3oc(C)cc3c(=O)oc21 45367063 AFEWJGDNZJGZEM-UHFFFAOYSA-N 278.307 4.563 5 1 CJBF Clc1cccc2c1[nH]c1c3c4ccccc4nc-3c[nH]c12 100660624 WRCWSIYNEBHMFP-UHFFFAOYSA-N 291.741 4.956 5 1 CJBF c1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3n[nH]cc3c21 653875538 QPVVONUJDZMFFK-UHFFFAOYSA-N 296.333 4.832 5 1 CJBF CNc1ccc2c(C)cc3[nH]c4ccc(OC)cc4c3c2c1 26178543 XSUGKVVJVNBOEB-UHFFFAOYSA-N 290.366 4.833 5 1 CJBF CCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21 35034116 MEEWKYUFROITOK-UHFFFAOYSA-N 278.307 4.563 5 1 CJBF Cn1c2ccccc2c2c1ccc1c3ccccc3n(C)c12 40974090 IOURCBZFFVDBMS-UHFFFAOYSA-N 284.362 4.976 5 1 CJBF Cc1c2ccccc2cc2ccc3oc([N+](=O)[O-])cc3c12 1616878 GHUHGLBIWSDWGG-UHFFFAOYSA-N 277.279 4.956 5 1 CJBF Cc1c2cnccc2c(C)c2c1c1ccc(F)cc1n2C 72114273 PAHILWLNVCSANG-UHFFFAOYSA-N 278.330 4.636 5 1 CJBF CCCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21 45356952 IVVFSFQMGXHHGW-UHFFFAOYSA-N 292.334 4.953 5 1 CJBF C[n+]1c2cccc(Cl)c2cc2sc3ccccc3c21 66156863 KXKYKZRBZQAXHI-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF O=c1c2cc(Cl)ccc2sc2cccc(Cl)c12 5891238 QTBGFMSSFSMNNB-UHFFFAOYSA-N 281.163 4.722 5 1 CJBF C/C(=C/c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C1CCCCC1 587968607 SMOKQABBDAVIPP-LUAWRHEFSA-N 299.374 4.763 5 1 CJBF c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1 169337949 NEXCBGNBHGCWAO-UHFFFAOYSA-N 284.382 4.523 5 1 CJBF O=c1cc([C@H]2CC=CCC2)oc2c1ccc1ccccc12 1857541703 XABBZMLHBFDOME-AWEZNQCLSA-N 276.335 4.770 5 1 CJBF CCn1c2cc(O)ccc2c2ccc3ccccc3c21 27306651 MKVHVCWIWFIJIP-UHFFFAOYSA-N 261.324 4.673 5 1 CJBF C1=C(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCO1 586912549 GRVCCYFDFAFVIM-UHFFFAOYSA-N 286.334 4.631 5 1 CJBF CC[N+](CC)(CC)CCCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 4223071 XIBXXUYZWIKLGL-OTWHNJEPSA-N 298.535 4.730 5 1 CJBF CCCCOc1c2ccccc2nc2ccccc12 5397815 SALFAEOTMZLWHI-UHFFFAOYSA-N 251.329 4.567 5 1 CJBF C[n+]1c2cc(Cl)ccc2cc2sc3ccccc3c21 66156865 UEZIWLBFWPSWCW-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF COCn1ccc2c(C)c3nc4ccccc4c3c(C)c2c1 377437667 FBUGIRDRYWCDEC-UHFFFAOYSA-N 290.366 4.563 5 1 CJBF Clc1ccc2nc3[nH]c4ccccc4c3cc2c1 13475317 QFJVQBSYMNGJNY-UHFFFAOYSA-N 252.704 4.523 5 1 CJBF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc([N+](=O)[O-])cc1 27520234 URUUMTNSIBBIEH-ZWKOTPCHSA-N 299.370 4.988 5 1 CJBF O=c1cc(C2=CCCCC2)oc2c1ccc1ccccc12 1857556648 XYGWUIINENPFPN-UHFFFAOYSA-N 276.335 4.904 5 1 CJBF CCOc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 1632154 OZIZDISMPMNONO-UHFFFAOYSA-N 290.366 4.885 5 1 CJBF Cc1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587644439 CTSUAXVAIHEQDT-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cc1cccc(Nc2ncnc3c2ccc2ccccc23)c1 96914117 DETLIPTXUHSJRO-UHFFFAOYSA-N 285.350 4.835 5 1 CJBF O=c1cc(C2CCCC2)oc2c1ccc1ccccc12 58651073 HVDJNNQFTMYHMH-UHFFFAOYSA-N 264.324 4.604 5 1 CJBF CNc1ccc2ccc3[nH]c4ccc(OC)cc4c3c2c1 26179987 ZKDVHMQFQFCDRI-UHFFFAOYSA-N 276.339 4.525 5 1 CJBF O=c1oc2ccc3ccccc3c2cc1Cc1ccccc1 34419798 OOALWLFUSOVWMV-UHFFFAOYSA-N 286.330 4.537 5 1 CJBF in-vivo Cc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 200007035 RCJBVSDMTQRCFC-UHFFFAOYSA-N 286.330 4.922 5 1 CJBF Cc1coc2c1c(=O)oc1c3ccccc3c(Cl)cc21 35034118 RPJKZHMOOZBGNB-UHFFFAOYSA-N 284.698 4.654 5 1 CJBF CSc1ccc(/C=C2\C=Cc3cc([N+](=O)[O-])ccc32)cc1 36382757 AVTJNSZLRKHSTI-JLHYYAGUSA-N 295.363 4.884 5 1 CJBF COc1cc2ccc3cc(O)cc4ccc(c1C)c2c34 238775774 TWTAZQAHGAVWNP-UHFFFAOYSA-N 262.308 4.607 5 1 CJBF CC[C@@H](C)c1ccc2[nH]c(CC[C@H](C)[N+](=O)[O-])c(C)c2c1 587642596 NPQIXFVGBWMEIF-NEPJUHHUSA-N 288.391 4.588 5 1 CJBF CNc1cccc2c1ccc1[nH]c3ccc(OC)cc3c12 26177680 QFKYJESIXGCTGE-UHFFFAOYSA-N 276.339 4.525 5 1 CJBF CCc1c(CC)c2ccc(O)cc2c2cc(O)ccc12 13555433 IFQDWRWMEOQNNJ-UHFFFAOYSA-N 266.340 4.529 5 1 CJBF CC(C)[C@H](O)c1cc2ccccc2c2ccccc12 39079044 BDWPZLXMZFOVRU-SFHVURJKSA-N 250.341 4.682 5 1 CJBF CC1(C)C(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 96934716 DWYUAQGQIPDMSK-FMIVXFBMSA-N 292.338 4.672 5 1 CJBF CC[N+](CC)(CC)CCCO[C@H]1C[C@H](C)CC[C@@H]1C(C)C 3644935 XIBXXUYZWIKLGL-QRVBRYPASA-N 298.535 4.730 5 1 CJBF Brc1ccc2[nH]c3c(ccc4cc[nH]c43)c2c1 45300501 JRPUZUBQJFQSQO-UHFFFAOYSA-N 285.144 4.565 5 1 CJBF Clc1ccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c2c1 100660636 CVGQHOMKGUZXRM-UHFFFAOYSA-N 291.741 4.956 5 1 CJBF O=[N+]([O-])c1ccc2c(-c3ccccc3F)c(C3CC3)[nH]c2c1 587646155 VUXGIUOGXGUCRX-UHFFFAOYSA-N 296.301 4.760 5 1 CJBF CCCCNc1nnc(Cl)c2cc3ccccc3cc12 53243192 GLWFYUDBIDNXQB-UHFFFAOYSA-N 285.778 4.648 5 1 CJBF CNc1ccc2cc(C)c3[nH]c4ccc(OC)cc4c3c2c1 26172899 UMIVZOAXIJHCNT-UHFFFAOYSA-N 290.366 4.833 5 1 CJBF Cc1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1 95576296 BVTPLBHYWFRLMF-UHFFFAOYSA-N 299.373 4.511 5 1 CJBF c1ccc2c(c1)cc1c3[nH]c4ccccc4c3ccn21 1638133 UTUZVAKIUKPDGD-UHFFFAOYSA-N 256.308 4.727 5 1 CJBF Cc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12 100660562 YHNNMZUUFMJQQY-UHFFFAOYSA-N 271.323 4.611 5 1 CJBF CC(C)c1c2nc3ccccc3c-2[nH]c2ccccc12 101370128 BTDZNRFGSPVLMO-UHFFFAOYSA-N 260.340 4.944 5 1 CJBF Cc1c(Cl)c(=O)oc2cc3c(cc12)oc1ccccc13 299836191 MFCTVRFBTZXPII-UHFFFAOYSA-N 284.698 4.654 5 1 CJBF Cc1c(-c2cccc(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12 587644967 SHAPUNYJVOJVQL-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cc1cc2nc3c(C)c4ccccc4c(C)n3c2cc1C 1638779 HXHFKNUZGSZEQN-UHFFFAOYSA-N 274.367 4.874 5 1 CJBF CSc1ccc2c(c1)cc1c3ccccc3nc-1n2C 13475323 NMSGXLTVXZXDIA-UHFFFAOYSA-N 278.380 4.553 5 1 CJBF Cc1c(-c2ccccc2Cl)[nH]c2cc([N+](=O)[O-])ccc12 587644904 QPRVXYPWRYHPIX-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cn1c2ccccc2c2cc3[nH]c4ccccc4c3c(C=O)c21 1911583105 XGYBLMVBSSQZRI-UHFFFAOYSA-N 298.345 4.779 5 1 CJBF CCCC[C@H](CC)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279929 VATNDMVMOZJFPR-NSHDSACASA-N 289.331 4.740 5 1 CJBF Cc1cccc(Cn2c3ccccc3c(=O)c3ccccc32)c1 40413924 MMNBIXHVGGLNPO-UHFFFAOYSA-N 299.373 4.511 5 1 CJBF O=c1cc(C2CCCCC2)oc2c1ccc1ccccc12 58590652 RQNBFPHWLIDOBM-UHFFFAOYSA-N 278.351 4.994 5 1 CJBF O=c1c2ccc(Cl)cc2sc2c1[nH]c1ccccc12 42920802 GIDFADQXFYMSJX-UHFFFAOYSA-N 285.755 4.549 5 1 CJBF Oc1c2c3ccc4ccccc4c3[nH]nc-2c2ccccc12 169713702 BNNCPZXJCLHUHD-UHFFFAOYSA-N 284.318 4.680 5 1 CJBF CSc1ccc(/C=C2\C=Cc3ccc([N+](=O)[O-])cc32)cc1 36382756 HHOXGSRJQWXKQD-GXDHUFHOSA-N 295.363 4.884 5 1 CJBF CCn1c2ccc(O)cc2c2ccc3ccccc3c21 27305380 KLCUFFNICOJLTM-UHFFFAOYSA-N 261.324 4.673 5 1 CJBF CCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C 34518637 GEGYFWREURIDNR-UHFFFAOYSA-N 289.402 4.572 5 1 CJBF Cn1cc2c3cc(F)ccc3nc-2c2cc(Cl)ccc21 299864688 RVZBKBIYWNIAQA-UHFFFAOYSA-N 284.721 4.624 5 1 CJBF CCCC[n+]1c2ccccc2cc2[nH]c3ccccc3c21 13555482 UGUAQFWGPPUWQH-UHFFFAOYSA-O 275.375 4.562 5 1 CJBF O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]c(Cl)c1Cl 1625087 CZHPYSUGJMFCTC-UHFFFAOYSA-N 291.521 4.550 5 1 CJBF biogenic Cc1ccc(-c2coc3c(Cl)cc([N+](=O)[O-])cc23)cc1 1857559216 DQTZEOXVIIOMIL-UHFFFAOYSA-N 287.702 4.970 5 1 CJBF Cc1cnc(Cl)c2c1[nH]c1c3ccc(O)cc3ccc12 58638390 YHLDLIFRSUMEPD-UHFFFAOYSA-N 282.730 4.537 5 1 CJBF in-vitro Cc1ccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c2c1 100660595 YWCLXVVWMQVKRF-UHFFFAOYSA-N 271.323 4.611 5 1 CJBF C[C@@H](C[C@@H]1C=CC=CC1)[N+](C)(C)CCCc1ccccc1 28229368 XWDYEDYTJDVQAZ-AZUAARDMSA-N 284.467 4.607 5 1 CJBF CCCn1cnc2c3c(Cl)c4ccccc4nc3ccc21 103172538 FIPVTQBLWXTSAU-UHFFFAOYSA-N 295.773 4.801 5 1 CJBF O=c1c2ccccc2oc2ccc(Oc3ccccc3)cc12 15962548 UYUMGZVWMHSDDE-UHFFFAOYSA-N 288.302 4.739 5 3 CJBF CC(=O)Oc1ccc2[nH]c3c(C)c4cccc-4ccc3c2c1 1659268 QPDJTUJFZNDXCW-UHFFFAOYSA-N 289.334 4.660 5 1 CJBF Cc1c2cc[n+](C)cc2c(C)c2c1sc1ccccc12 1625409 LEUHODMFCTWTRH-UHFFFAOYSA-N 278.400 4.649 5 1 CJBF CC(C)c1c([N+](=O)[O-])oc2ccc3ccccc3c12 1999939 CMLAIHVKEIKZFF-UHFFFAOYSA-N 255.273 4.618 5 1 CJBF CNc1cccc2c1cc(C)c1[nH]c3ccc(OC)cc3c12 26171011 QKLGRGQUGOYZNE-UHFFFAOYSA-N 290.366 4.833 5 1 CJBF Cc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2 1857768194 OBYTUYAJTNNQDP-UHFFFAOYSA-N 298.345 4.651 5 1 CJBF Cn1c2c3c(F)cccc3nc-2c(Cl)c2ccccc21 203847606 XSVQCJPQQBYBLN-UHFFFAOYSA-N 284.721 4.624 5 1 CJBF CC(C)Nc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12 587647366 XBDMLYQYEXAUQQ-UHFFFAOYSA-N 295.342 4.563 5 1 CJBF CCCCc1c([N+](=O)[O-])oc2ccc3ccccc3c12 1999940 NEQZRASRDHGIAQ-UHFFFAOYSA-N 269.300 4.837 5 1 CJBF c1ccc(CC[n+]2cccc3c4ccccc4ccc32)cc1 169337960 TWQUTVCWRUVWTN-UHFFFAOYSA-N 284.382 4.523 5 1 CJBF Clc1cccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c12 100660570 BSEVRQDRIQMBCV-UHFFFAOYSA-N 291.741 4.956 5 1 CJBF CCCCCc1c(=O)c2cccc(Cl)c2n2ccccc12 377722211 GJYBXOAFPMLYDS-UHFFFAOYSA-N 299.801 4.839 5 1 CJBF O=[N+]([O-])CCCCCCCCCCCCc1cccnc1 14614094 QEQPRBFUZVBYEJ-UHFFFAOYSA-N 292.423 4.802 5 1 CJBF COc1ccc2c3csc4ccccc4c-3nc2c1 6484879 JJRIFITWFHTCFJ-UHFFFAOYSA-N 265.337 4.563 5 1 CJBF C[n+]1c2ccccc2cc2sc3c(Cl)cccc3c21 66157307 CIONRCJSEKSYPW-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF O=[N+]([O-])c1ccc(-c2cc3cc(F)cc(Cl)c3[nH]2)cc1 96908477 DIDXEXCGQATEEQ-UHFFFAOYSA-N 290.681 4.536 5 1 CJBF CCc1cccc2c1ccc1c3oc(C)c(C)c3c(=O)oc21 45367011 SQIQZPJNMKBFBH-UHFFFAOYSA-N 292.334 4.872 5 1 CJBF CC(C)c1cc2cc3cc(C(C)C)c(N)cc3nc2cc1N 5138431 AGCQQNCVKBSGAO-UHFFFAOYSA-N 293.414 4.799 5 1 CJBF c1ccc2c(c1)-c1ccnc3c4ncsc4c4ccn-2c4c13 2356795325 LVRYGDNPFFZFKY-UHFFFAOYSA-N 299.358 4.769 5 1 CJBF O/N=c1\cc(-c2ccccc2)oc2c1ccc1ccccc12 1857534148 YITNDIKCLAWTFT-LVZFUZTISA-N 287.318 4.543 5 1 CJBF CN1C=CC=C/C1=C/c1c2ccccc2nc2ccccc12 104704639 QSYXRVPWMBCROS-PFONDFGASA-N 284.362 4.744 5 1 CJBF O=c1cc([C@H]2C[C@H]3C=C[C@@H]2C3)oc2c1ccc1ccccc12 1857551419 JYJCDLPKPQDUFG-QEORTHHSSA-N 288.346 4.626 5 1 CJBF CC1(C)C(/C=C/c2cccc([N+](=O)[O-])c2)=Nc2ccccc21 96934719 SLJQIONPQDBPRH-ZHACJKMWSA-N 292.338 4.672 5 1 CJBF CCCn1c2cc(O)ccc2c2ccc3cc(O)ccc3c21 27301173 XIFAYQYXABPKIS-UHFFFAOYSA-N 291.350 4.769 5 1 CJBF C[n+]1c2ccccc2cc2sc3cc(Cl)ccc3c21 66156867 IAKFBEWKGNDVAH-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF CCc1coc2c1c(=O)oc1c3cccc(C)c3ccc21 45387882 TUPNVMUUCPUSLD-UHFFFAOYSA-N 278.307 4.563 5 1 CJBF CC[C@H](C)c1ccc2[nH]c(CC[C@@H](C)[N+](=O)[O-])c(C)c2c1 587642599 NPQIXFVGBWMEIF-NWDGAFQWSA-N 288.391 4.588 5 1 CJBF Cc1ccc2nc3[nH]c4ccc(C)cc4c3c(C)c2c1 27095649 BFACXJCYWOWCDA-UHFFFAOYSA-N 260.340 4.795 5 1 CJBF OCc1cc(-c2ccccc2)nc2c1ccc1ccccc12 473156154 SSKGARACRPSXPI-UHFFFAOYSA-N 285.346 4.547 5 1 CJBF CCn1c2ccccc2c2ccc3cc(O)ccc3c21 27301096 IQMOZRGYIIZRBV-UHFFFAOYSA-N 261.324 4.673 5 1 CJBF Cc1c(C)c(C)c2c(c(C(=O)O)cc3ccccc32)c1C 238754790 PCBAPRNSJZVPSI-UHFFFAOYSA-N 278.351 4.925 5 1 CJBF NCc1cc(-c2ccccc2)nc2c1ccc1ccccc12 473154954 NILJTPKQKIXYRP-UHFFFAOYSA-N 284.362 4.514 5 1 CJBF Cc1c(-c2ccccc2Cl)[nH]c2cccc([N+](=O)[O-])c12 587644463 DZXYUNLQLSAXEE-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF C[N@+]1(c2ccccc2)C=C(c2ccccc2)SC1=S 254141601 CSSKYFKCBGDURQ-QGZVFWFLSA-N 284.429 4.654 5 1 CJBF O=Cc1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 5594249 NSKFTNZGUJVDEK-UHFFFAOYSA-N 284.318 4.540 5 1 CJBF biogenic COc1cc2c(c3ccccc3n2C)c2c(Cl)nccc12 5932666 SUIXBFWLHOHWCT-UHFFFAOYSA-N 296.757 4.542 5 1 CJBF O=c1cc(-c2ccccc2F)oc2ccc3ccccc3c12 45357618 ZWMCNYORTGSOLV-UHFFFAOYSA-N 290.293 4.752 5 1 CJBF C/C(=C\c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C1CCCCC1 587968609 SMOKQABBDAVIPP-PKNBQFBNSA-N 299.374 4.763 5 1 CJBF Cc1c2ccc(O)cc2cc2ccc3cc(O)ccc3c12 1853427 WBTUTWXXSRRUDQ-UHFFFAOYSA-N 274.319 4.866 5 1 CJBF CCCN(CCC)c1cc(=O)oc2c1ccc1ccccc12 53298772 ZBZBVFCXRXEEIN-UHFFFAOYSA-N 295.382 4.573 5 1 CJBF O=[N+]([O-])C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1620130 UJJMCRNGTXQAGK-UHFFFAOYSA-N 294.137 4.659 5 1 CJBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1cccc(Cl)c1 587644792 ODIMAOYUMZBGCE-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF Cc1ccc(-c2cc3ccccc3s2)c([N+](=O)[O-])c1 45352805 XOYUWYKXXDDBLS-UHFFFAOYSA-N 269.325 4.785 5 1 CJBF CC(C)=CCC/C(C)=C\c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587969561 ZKRGOXLLAJEHMD-WQLSENKSSA-N 299.374 4.929 5 1 CJBF CC(C)c1nc2ccccc2c2c1[nH]c1ccccc12 299857512 FHFVCXOPDCYYIF-UHFFFAOYSA-N 260.340 4.993 5 1 CJBF CCC[C@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 587955312 MXOPOKQYVXTDJV-VIFPVBQESA-N 295.770 4.664 5 1 CJBF O=[N+]([O-])c1ccccc1C(c1ccccc1)c1ccccc1 5773036 MELAKKQWPKPSIU-UHFFFAOYSA-N 289.334 4.775 5 1 CJBF CNc1ccc2c(ccc3c2c2cc(OC)ccc2n3C)c1 26177686 VNDSFVBGHCEIHF-UHFFFAOYSA-N 290.366 4.535 5 1 CJBF Cc1ccc2nc3c(C)c4ccn(C)cc4c(C)c3c2c1 377437670 PIJUYOBCAZCMJB-UHFFFAOYSA-N 274.367 4.805 5 1 CJBF C[n+]1c2c(Cl)cccc2cc2sc3ccccc3c21 66157177 MAJRGOREHLYJRD-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF CC[C@H](C)c1ccc2[nH]c(CC[C@H](C)[N+](=O)[O-])c(C)c2c1 587642601 NPQIXFVGBWMEIF-RYUDHWBXSA-N 288.391 4.588 5 1 CJBF CC(C)=CCC/C(C)=C\c1nc2ccc([N+](=O)[O-])cc2[nH]1 587968583 SCJGLUQFZDIYBP-XFXZXTDPSA-N 285.347 4.621 5 1 CJBF CC[C@@H](C)c1ccc2[nH]c(CC[C@@H](C)[N+](=O)[O-])c(C)c2c1 587642604 NPQIXFVGBWMEIF-VXGBXAGGSA-N 288.391 4.588 5 1 CJBF O=c1cc(-c2ccccc2)oc2cc3ccccc3cc12 27894685 KUHLNOSGIHMGFS-UHFFFAOYSA-N 272.303 4.613 5 1 CJBF Cc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2 1857767773 OBYTUYAJTNNQDP-UHFFFAOYSA-N 298.345 4.651 5 1 CJBF O=[N+]([O-])c1ccc2c(-c3ccccc3)c(C(F)F)[nH]c2c1 587646614 XRMSXRDSPQDUDI-UHFFFAOYSA-N 288.253 4.681 5 1 CJBF O=c1oc2cccc3ccc4c5ccccc5cc1c4c32 1841995 XNMMIBUNQVKUQC-UHFFFAOYSA-N 270.287 4.690 5 1 CJBF CCc1cccc2c1ccc1c3occ(CC)c3c(=O)oc21 45357925 WZQPWXWOBJHHLI-UHFFFAOYSA-N 292.334 4.817 5 1 CJBF O=[N+]([O-])c1ccc(-c2cccc3c2[nH]c2ccccc23)cc1 1857604573 CPNRPXZGARJAOZ-UHFFFAOYSA-N 288.306 4.896 5 1 CJBF Clc1c(Cl)c2nccc(Cl)c2c2cccnc12 28713564 KNSLSRLGJQVLMS-UHFFFAOYSA-N 283.545 4.743 5 1 CJBF CCSc1c2cc(OC)ccc2nc2ccc(OC)cc12 5582568 PLLQIVPARRRCRU-UHFFFAOYSA-N 299.395 4.517 5 1 CJBF c1csc([N+]2(C3CCCCC3)CCCCC2)c1 28764232 AUBRYWWVYVMVNZ-UHFFFAOYSA-N 250.431 4.572 5 1 CJBF CNc1ccc2c(c1)cc(C)c1[nH]c3ccc(OC)cc3c12 26185049 RYZHGANBYQLBTL-UHFFFAOYSA-N 290.366 4.833 5 1 CJBF CCc1nc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12 13490702 YXRYUZWRAURKPJ-UHFFFAOYSA-N 285.350 4.913 5 1 CJBF Nc1ccc2c(c1)[nH]c1c3ccccc3nc3cccc2c31 5939933 GXWADFSJSNHDMM-UHFFFAOYSA-N 283.334 4.605 5 1 CJBF Cn1c2c3ccccc3nc-2c(Cl)c2cc(F)ccc21 203848083 APSQVPOVBBKPGM-UHFFFAOYSA-N 284.721 4.624 5 1 CJBF CC(C)=CCC/C(C)=C/c1nc2ccc([N+](=O)[O-])cc2[nH]1 587968582 SCJGLUQFZDIYBP-FMIVXFBMSA-N 285.347 4.621 5 1 CJBF Cn1c2ccccc2c2c(Cl)nc3ccccc3c21 169309470 WFOUTVMCHPRXCS-UHFFFAOYSA-N 266.731 4.533 5 1 CJBF Cc1cccc2[nH]c3c4c5ccccc5nc-4c[nH]c3c12 100660554 FLUGPFWFCCQUNR-UHFFFAOYSA-N 271.323 4.611 5 1 CJBF C[n+]1c2ccccc2cc2sc3ccc(Cl)cc3c21 66166238 PNPTZJHANUKNPJ-UHFFFAOYSA-N 284.791 4.686 5 1 CJBF CCOC(=O)/C=C/c1c2ccccc2cc2ccccc12 90461248 JVJXQLSMWPXJBD-VAWYXSNFSA-N 276.335 4.569 5 1 CJBF O=c1cc(NC2CCCCC2)c2ccc3ccccc3c2o1 53294978 NNLXYRJOKKURAJ-UHFFFAOYSA-N 293.366 4.691 5 1 CJBF O=Cc1ccc(Oc2c3ccccc3nc3ccccc23)cc1 5597198 VINJFCHLENRFGN-UHFFFAOYSA-N 299.329 4.993 5 1 CJBF CCCc1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587645847 MDJURRSLSAAIOL-UHFFFAOYSA-N 298.317 4.835 5 1 CJBF C[C@@H](C[C@H]1C=CC=CC1)[N+](C)(C)CCCc1ccccc1 28229364 XWDYEDYTJDVQAZ-ICSRJNTNSA-N 284.467 4.607 5 1 CJBF Cc1cc(=O)oc2c1cc1ccc3cccc4ccc2c1c34 1617539 LWOPPQJPSYURKO-UHFFFAOYSA-N 284.314 4.999 5 1 CJBF C1=Cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1 38190848 LYNARWYQOUZXDY-UHFFFAOYSA-N 298.349 4.696 5 1 CJBF in-vitro CC(Cl)=CCc1c(C)[nH]c2c(ccc3ccccc32)c1=O 1857593562 LZGLSNOSGGDQJB-UHFFFAOYSA-N 297.785 4.675 5 1 CJBF C[N@@+]1(c2ccccc2)C=C(c2ccccc2)SC1=S 254141600 CSSKYFKCBGDURQ-KRWDZBQOSA-N 284.429 4.654 5 1 CJBF CCCCn1c(=O)c2ccccc2c2cc(CC)ccc21 49070861 QWKLZIALZQJOSN-UHFFFAOYSA-N 279.383 4.517 5 1 CJBF O=c1cc([C@@H]2CC=CCC2)oc2c1ccc1ccccc12 1857541704 XABBZMLHBFDOME-CQSZACIVSA-N 276.335 4.770 5 1 CJBF Cc1c2ccncc2c(C)c2c1[nH]c1cc(F)ccc12 72113079 MQDHITIYIXDZGP-UHFFFAOYSA-N 264.303 4.625 5 1 CJBF CCCn1c2c3ccccc3nc-2cc2ccccc21 219037516 STNRCKNDRWBYOF-UHFFFAOYSA-N 260.340 4.704 5 1 CJBF Clc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12 100660639 ZWWXXHQAJKCRDM-UHFFFAOYSA-N 291.741 4.956 5 1 CJBF Cc1cc(-c2ccccc2)cc2c3ccccc3c[n+](C)c12 1857538096 BSFMUFVTVUDWSX-UHFFFAOYSA-N 284.382 4.793 5 1 CJBF COc1ccc2[nH]c3c(ccc4ccsc43)c2c1 29466724 BQHQXCDFUIJHAM-UHFFFAOYSA-N 253.326 4.544 5 1 CJBF O=c1cc(-c2ccc(F)cc2)oc2c1ccc1ccccc12 13608136 JAMZATGDOYWHQS-UHFFFAOYSA-N 290.293 4.752 5 1 CJBF O=[N+]([O-])c1cccc2[nH]c(C3CC3)c(-c3ccccc3F)c12 587645931 OZHVQQNPTJYIQJ-UHFFFAOYSA-N 296.301 4.760 5 1 CJBF CCC[C@@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 587955311 MXOPOKQYVXTDJV-SECBINFHSA-N 295.770 4.664 5 1 CJBF CNc1ccc2c(ccc3[nH]c4ccc(OC)cc4c32)c1 26177451 JXHQBABPIPMKJY-UHFFFAOYSA-N 276.339 4.525 5 1 CJBF C[n+]1c2ccccc2c(-c2cccs2)c2ccccc21 205026042 XTVPLWCXUPTVOE-UHFFFAOYSA-N 276.384 4.546 5 1 CJBF Brc1ccc2cc3c(nc2c1)[nH]c1ccccc13 103180587 CILNKBHFZYRUGO-UHFFFAOYSA-N 297.155 4.632 5 1 CJBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(Cl)cc1 587645117 WISKONRKVQJQPY-UHFFFAOYSA-N 286.718 4.705 5 1 CJBF CNc1ccc2ccc3c(c2c1)c1cc(OC)ccc1n3C 26177445 WMPMWRKHODPHQT-UHFFFAOYSA-N 290.366 4.535 5 1 CJBF CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc21 5140255 DKGCPHAMEBVMMG-UHFFFAOYSA-N 299.397 4.550 5 1 CJBF CC(C)(C)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1 103289951 TVSPXWPDNVOTNS-UHFFFAOYSA-N 271.316 4.685 5 1 CJBF