smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1Nc2ccccc2/C1=C\c1cccc([N+](=O)[O-])c1 12339631 BZWZITZVOQYHCA-UKTHLTGXSA-N 266.256 3.088 5 30 CGBC O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1 75392 HPMTYFVWXRMHNF-UHFFFAOYSA-N 290.363 3.366 5 30 CGBC Cc1nn(-c2cccc([N+](=O)[O-])c2)c2ccccc12 21988227 CRSIFRAIZXAGMW-UHFFFAOYSA-N 253.261 3.242 5 30 CGBC Cc1ccc(COc2ccc(C)nc2[N+](=O)[O-])cc1 92857 FNTJGBKHWFZRNH-UHFFFAOYSA-N 258.277 3.186 5 30 CGBC COc1cc(C)c2c(Cl)c(OC)cc([N+](=O)[O-])c2n1 90516619 VZVNAHCSVNVONJ-UHFFFAOYSA-N 282.683 3.122 5 30 CGBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCCO 4300292 RYKSPRRYHUUNOH-UHFFFAOYSA-N 292.257 3.188 5 30 CGBC O=[N+]([O-])c1c(CO)ccc2nc(-c3ccccc3)ccc12 44138476 LYSYVQCSDCTILU-UHFFFAOYSA-N 280.283 3.302 5 30 CGBC O=C(O)c1ccccc1-c1cc2cc([N+](=O)[O-])ccc2[nH]1 221622582 FWRLCHVRJNDZQB-UHFFFAOYSA-N 282.255 3.441 5 30 CGBC COC(=O)c1cc([N+](=O)[O-])cc2cc(C(C)(C)C)[nH]c12 71625043 CAMMTUHPGSXTMO-UHFFFAOYSA-N 276.292 3.160 5 30 CGBC O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1 2144056 FFRJGIKSSJBQSU-ZZXKWVIFSA-N 260.205 3.266 5 30 CGBC COc1c(O)cc2c3c(cc4ccccc4c13)NC2=O 1612828 ZEKAIRFOYPDZNC-UHFFFAOYSA-N 265.268 3.273 5 30 CGBC biogenic,in-vitro Cc1ccc(-c2cc([N+](=O)[O-])cc(-c3ccccn3)n2)nc1 35654099 CMHMHIQQUZIFAG-UHFFFAOYSA-N 292.298 3.422 5 30 CGBC COc1cc([N+](=O)[O-])c(Cl)cc1Nc1ccccn1 33609428 REVBFPFZYQRHLX-UHFFFAOYSA-N 279.683 3.395 5 30 CGBC Cc1ccc2ncnc(Oc3ncccc3[N+](=O)[O-])c2c1 78970 QDMUXDRMXGMWJX-UHFFFAOYSA-N 282.259 3.034 5 30 CGBC O=C(Nc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1O 5785081 VUEHVDVDVUINBO-UHFFFAOYSA-N 292.678 3.206 5 30 CGBC C[N@+]1([O-])CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 248082404 VVDXWJOYXVNLLQ-ICSRJNTNSA-N 280.371 3.097 5 30 CGBC CCSc1ccc([N+](=O)[O-])cc1Br 141060595 DCOKGIXQAXVHPU-UHFFFAOYSA-N 262.128 3.469 5 30 CGBC COc1cccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1 92318 WOAJNSQSBDMZEM-UHFFFAOYSA-N 297.270 3.320 5 30 CGBC O=C(O)c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl 39001598 UOQMZLWWBAJQSL-UHFFFAOYSA-N 270.455 3.253 5 30 CGBC COc1cc(C=O)c([N+](=O)[O-])cc1Oc1ccccc1 238730463 DKCRVZJZZNDDAX-UHFFFAOYSA-N 273.244 3.208 5 30 CGBC CN(C)C(=O)Sc1cc([N+](=O)[O-])ccc1Cl 238850820 CVHAQCTZCITUBH-UHFFFAOYSA-N 260.702 3.022 5 30 CGBC Cc1ccc([N+](=O)[O-])c2c1N(C(=O)OC(C)(C)C)CC2 34761568 GPIHXWKIJSWGLX-UHFFFAOYSA-N 278.308 3.201 5 30 CGBC CCCCSc1ccc([N+](=O)[O-])cc1C(=O)O 35161621 UUMXEJUGKWJNLN-UHFFFAOYSA-N 255.295 3.185 5 30 CGBC C[n+]1ncc(/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc21 34064999 OMGPAJAOIAGOOP-MDZDMXLPSA-N 292.318 3.138 5 30 CGBC C[N@+]1([O-])CCN2c3ccccc3Cc3ccccc3[C@H]2C1 248082409 VVDXWJOYXVNLLQ-QUCCMNQESA-N 280.371 3.097 5 30 CGBC O=C(CSC1=NCCCCC1)c1cccc([N+](=O)[O-])c1 172018 PEJBRULAMRRRSS-UHFFFAOYSA-N 292.360 3.483 5 30 CGBC CC[N+](C)(C)CCCO[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265339980 CQWULUCFCVCCRH-DSPLQEQRSA-N 266.449 3.458 5 30 CGBC O=[N+]([O-])c1ccc(NCC2CCCCC2)c([N+](=O)[O-])c1 22007708 HOIXDOCOXWSDJL-UHFFFAOYSA-N 279.296 3.495 5 30 CGBC O=[N+]([O-])c1ccc(-c2cncn2-c2ccccc2)cc1 5729112 ZSJKEZJWFBXQDZ-UHFFFAOYSA-N 265.272 3.448 5 30 CGBC O=[N+]([O-])c1ccc(Cl)nc1-c1ccc(F)cc1 91659580 UKNRYBDXVQWJAL-UHFFFAOYSA-N 252.632 3.449 5 30 CGBC COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1Cl 5701254 BLVSIGRJPXXNPD-UHFFFAOYSA-N 281.588 3.028 5 30 CGBC Cc1nn(C)c(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] 79543 LNSQLXRGOAOYMI-UHFFFAOYSA-N 283.740 3.441 5 30 CGBC CCOc1cc(Cl)c2cc([N+](=O)[O-])ccc2n1 607716083 CCMNHGWSWYCYGH-UHFFFAOYSA-N 252.657 3.195 5 30 CGBC COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cn2)c1 138848 ODPUVQGDMZPTLJ-UHFFFAOYSA-N 292.316 3.158 5 30 CGBC NC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 118709 LAISWSJYBIMFCI-UHFFFAOYSA-N 292.678 3.139 5 30 CGBC Nc1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23 13234058 WYSXICZXHJMYOM-UHFFFAOYSA-N 285.306 3.174 5 30 CGBC O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccc(O)cc12 2387200 GKCGOBHFOXZJDK-UHFFFAOYSA-N 283.239 3.074 5 30 CGBC in-vitro O=C1OC(=CNc2ccc([N+](=O)[O-])cc2)c2ccccc21 2265278908 WLDWUVWFUYZBFP-UHFFFAOYSA-N 282.255 3.176 5 30 CGBC O=[N+]([O-])c1ccc(-c2csc(-c3cnccn3)n2)cc1 112745 PFNIIQCRTBGMRE-UHFFFAOYSA-N 284.300 3.175 5 30 CGBC O=[N+]([O-])c1ccc(Oc2ccccc2Cl)nc1 5510692 AOOKUBCOZVYNBA-UHFFFAOYSA-N 250.641 3.436 5 30 CGBC C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1 1666 LTWUEHSXIKQTIK-UHFFFAOYSA-N 270.396 3.499 5 30 CGBC in-man CC(C)CSc1ccc([N+](=O)[O-])cc1C(=O)O 34937251 NUYDWBFHNODZQP-UHFFFAOYSA-N 255.295 3.041 5 30 CGBC Cc1ccc(Br)c(Br)c1[N+](=O)[O-] 306548225 BMJNMLJUVINYSL-UHFFFAOYSA-N 294.930 3.428 5 30 CGBC O=[N+]([O-])c1cnc2c(OC(F)F)cccc2c1Cl 98061823 NOZOELMIWKDMGT-UHFFFAOYSA-N 274.610 3.398 5 30 CGBC CC(C)(CCO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4300266 IHWOXOLBDFASSQ-UHFFFAOYSA-N 292.257 3.187 5 30 CGBC CCOC(=O)c1cc2cc([N+](=O)[O-])c(C)cc2s1 34399020 KXVNMLGGASMUOZ-UHFFFAOYSA-N 265.290 3.295 5 30 CGBC Cc1cccc(C(=O)Oc2ccccc2[N+](=O)[O-])c1C 48540202 XNFMTTJDASIWNW-UHFFFAOYSA-N 271.272 3.431 5 30 CGBC CSN(C)C(=S)Sc1ccccc1[N+](=O)[O-] 1997972 NYDUHPSZYOMTRJ-UHFFFAOYSA-N 274.392 3.182 5 30 CGBC O=[N+]([O-])c1ccc([C@H]2Nc3ccc(F)cc3N2)s1 94489 OGIOMNBTFYEIKM-NSHDSACASA-N 265.269 3.332 5 30 CGBC O=C(O)c1cccc2c(=O)c3ccccc3sc12 5410956 OTPIPHJWVKNZOA-UHFFFAOYSA-N 256.282 3.113 5 30 CGBC Cc1cccc(Cl)c1Oc1c([N+](=O)[O-])c(C)nn1C 79551 SWERPQGNCCWTCE-UHFFFAOYSA-N 281.699 3.391 5 30 CGBC CC(C)Oc1cc(Br)ccc1[N+](=O)[O-] 142284918 PRDMZNDYNNMIGZ-UHFFFAOYSA-N 260.087 3.145 5 30 CGBC O=c1c2cc(-n3cccc3)ccc2oc2ncccc12 90635 FTZKSIMECLSDJF-UHFFFAOYSA-N 262.268 3.132 5 30 CGBC CCN(CC)C(=O)Sc1ccc([N+](=O)[O-])cc1 21990821 VERWNCMJAPQFRV-UHFFFAOYSA-N 254.311 3.149 5 30 CGBC Nc1ccccc1S[C@H](C[N+](=O)[O-])c1ccccc1 100417 DWNNEKXCXZHDQF-CQSZACIVSA-N 274.345 3.379 5 30 CGBC C=CC(=O)O[C@H](C)C[N+](CC)(CC)Cc1ccccc1 33611135 ZWVGEBFPTITWQD-OAHLLOKOSA-N 276.400 3.161 5 30 CGBC Cc1cc(N2CCC[C@H](C)C2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4305243 XNHNSVRIODMEBZ-VIFPVBQESA-N 279.296 3.048 5 30 CGBC Cc1cc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4305249 XNHNSVRIODMEBZ-SECBINFHSA-N 279.296 3.048 5 30 CGBC O=[N+]([O-])c1c(Nc2ccccc2)ccc2nsnc12 4347577 ZCTSOZPVFJMOQS-UHFFFAOYSA-N 272.289 3.343 5 30 CGBC CC(=O)Nc1c([N+](=O)[O-])cc(Cl)cc1C(F)(F)F 14984257 PIOFBQYLNVJKCT-UHFFFAOYSA-N 282.605 3.225 5 30 CGBC CC[Si](C)(CC)CCC[N+](C)(C)CCOC(C)=O 195785246 LKOACZCKZHEAHB-UHFFFAOYSA-N 274.501 3.134 5 30 CGBC O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1cccc([N+](=O)[O-])c1 2579667 DUHMXOBTXXLZLS-PWSUYJOCSA-N 291.303 3.059 5 30 CGBC CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccn1 145462 CRRVTNJSTAOLIW-UHFFFAOYSA-N 274.301 3.344 5 30 CGBC O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1cccs1 100129 XLVNDDXFQRTQKA-ZDUSSCGKSA-N 259.286 3.499 5 30 CGBC O[C@@H]1C=Cc2c(ccc3cc4ccccc4cc23)[C@H]1O 1996340 KUBYVPFVNKJERF-QZTJIDSGSA-N 262.308 3.414 5 30 CGBC O=[N+]([O-])c1sc(Br)cc1Br 97758961 RQCAGOBHFYBFNT-UHFFFAOYSA-N 286.932 3.181 5 30 CGBC Cc1ccc(NC(=O)c2cc(N)ccc2[N+](=O)[O-])cc1C 4306889 FVMVNCIOBNWYOS-UHFFFAOYSA-N 285.303 3.046 5 30 CGBC N#CN1c2ccccc2C=C([N+](=O)[O-])c2ccccc21 38634537 HENMVDHJHVQKCQ-UHFFFAOYSA-N 263.256 3.394 5 30 CGBC O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc(Cl)c1O 201205890 XAWBDNLAFSUZNU-UHFFFAOYSA-N 292.678 3.206 5 30 CGBC Cc1noc(/C=C/c2ccc(F)cc2F)c1[N+](=O)[O-] 106397 WADJFVSCYHIXIK-HWKANZROSA-N 266.203 3.340 5 30 CGBC COc1ccc(Oc2sccc2[N+](=O)[O-])cc1 149634 DVGAMLAKDMJDNO-UHFFFAOYSA-N 251.263 3.457 5 30 CGBC C[C@@H]1C[C@@H](C)CN(c2cc(N(C)C)c([N+](=O)[O-])cc2F)C1 4300032 JAHUOBQQBWGLIM-GHMZBOCLSA-N 295.358 3.282 5 30 CGBC CC(C)(C)c1cc2cc([N+](=O)[O-])cc(C(=O)O)c2[nH]1 71625042 ZXRVTTQBJADJPU-UHFFFAOYSA-N 262.265 3.072 5 30 CGBC CCn1c2cc(=N)ccc-2c2ccc(N)cc2c1C 606573808 DINQFGXYZLYRRH-UHFFFAOYSA-N 251.333 3.136 5 30 CGBC C[C@@H](Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O 81377 AMGDAWCPIHWVDF-RXMQYKEDSA-N 295.238 3.179 5 30 CGBC O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccc([N+](=O)[O-])cc1 2579668 OUMGDKNJBOQXND-PWSUYJOCSA-N 291.303 3.059 5 30 CGBC O=c1oc2c3ccccc3c(=O)oc2c2ccccc12 38192439 PUEBMSMWFQISJS-UHFFFAOYSA-N 264.236 3.053 5 30 CGBC O=[N+]([O-])c1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])s1)O2 3134042 ARVMVJJYSIVYTJ-NSHDSACASA-N 293.260 3.068 5 30 CGBC O=c1cc(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12 5117433 KFCTXLVNHOGMHX-UHFFFAOYSA-N 266.256 3.103 5 30 CGBC O=[N+]([O-])c1cccc(-c2nc3c(Cl)nccc3[nH]2)c1 6092556 RXRRETAUSQGCQM-UHFFFAOYSA-N 274.667 3.187 5 30 CGBC O=[N+]([O-])C(CCCCCCCc1ccccc1O)[N+](=O)[O-] 103846315 PFZZBYIFMFYPOB-UHFFFAOYSA-N 296.323 3.155 5 30 CGBC CC(C)Oc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1 105797 FNZXOJFDNVERFA-UHFFFAOYSA-N 290.275 3.227 5 30 CGBC Cn1nc(C(F)(F)F)cc1-c1ccc([N+](=O)[O-])cc1 40435055 HMYMKPGZAHELHA-UHFFFAOYSA-N 271.198 3.014 5 30 CGBC C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccccc2)cc1 5764620 OEAYVBLRWAYXPE-ZHACJKMWSA-N 282.431 3.241 5 30 CGBC O=[N+]([O-])c1cc(C2CCCCC2)cc([N+](=O)[O-])c1O 2038098 FQTXZQQAXMVGTE-UHFFFAOYSA-N 266.253 3.256 5 30 CGBC Cc1ccc2c(c1)O[C@@H](c1ccc([N+](=O)[O-])s1)N2 94469 GPZDMWVKPJXJBS-LBPRGKRZSA-N 262.290 3.468 5 30 CGBC Cc1ccc(C)c(COc2ccc(C)nc2[N+](=O)[O-])c1 83209 GESSTSYPRBOICD-UHFFFAOYSA-N 272.304 3.494 5 30 CGBC Cc1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])s1)O2 94459 MRQKORNRKUHPBW-GFCCVEGCSA-N 262.290 3.468 5 30 CGBC CNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] 4362537 YMYWRDQTMJNXIP-UHFFFAOYSA-N 296.739 3.231 5 30 CGBC Cc1c(Br)cc(Br)cc1[N+](=O)[O-] 14909854 HTHSMVZFGLLQAH-UHFFFAOYSA-N 294.930 3.428 5 30 CGBC C=CC(=O)O[C@@H](C)C[N+](CC)(CC)Cc1ccccc1 33611136 ZWVGEBFPTITWQD-HNNXBMFYSA-N 276.400 3.161 5 30 CGBC Cc1ccc(Sc2c([N+](=O)[O-])c(C)nn2C)cc1 79538 BVLQJEDMJVEDCH-UHFFFAOYSA-N 263.322 3.096 5 30 CGBC CC1=CC(C)(C)N=C(S)N1c1cccc([N+](=O)[O-])c1 5138600 FPHPUXDLDLVQCI-UHFFFAOYSA-N 277.349 3.383 5 30 CGBC O=[N+]([O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1 35654097 CJCGAVXNUKYGHV-UHFFFAOYSA-N 278.271 3.114 5 30 CGBC CC(=O)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1 121685 MTPRVEKGIPJDCK-UHFFFAOYSA-N 264.262 3.046 5 30 CGBC O=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1[N+](=O)[O-] 83328470 DHPJGNQYQNOIGF-MNOVXSKESA-N 291.303 3.059 5 30 CGBC O=C(NCc1ccccc1)c1cc2cccc([N+](=O)[O-])c2[nH]1 4365084 UDBOPRXAOOINGA-UHFFFAOYSA-N 295.298 3.006 5 30 CGBC O=C(C[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1 2579656 ZBGLYSOHRIXRFD-AAEUAGOBSA-N 291.303 3.059 5 30 CGBC O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3N2)s1 94491 OGIOMNBTFYEIKM-LLVKDONJSA-N 265.269 3.332 5 30 CGBC O=[N+]([O-])c1ccc(N2CCC(n3cccc3)CC2)cc1 4347616 GEGCXQQZGYLISO-UHFFFAOYSA-N 271.320 3.238 5 30 CGBC COc1ccc(C)c2c(Cl)c([N+](=O)[O-])cnc12 98061860 INGOPGFZUUWOMQ-UHFFFAOYSA-N 252.657 3.113 5 30 CGBC COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 86863309 JMZYAYRTZVQYTJ-UHFFFAOYSA-N 263.274 3.110 5 30 CGBC CC(C)(C)OC(=O)N1CCCc2ccc([N+](=O)[O-])cc21 88259942 GDVQRCJULOFJNG-UHFFFAOYSA-N 278.308 3.283 5 30 CGBC Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccccc1 100420 DWNNEKXCXZHDQF-AWEZNQCLSA-N 274.345 3.379 5 30 CGBC O=[N+]([O-])c1cccnc1Sc1nc2cccnc2s1 79087 QGKNODODKURACC-UHFFFAOYSA-N 290.329 3.146 5 30 CGBC CNCCON=c1c2ccccc2ccc2ccccc12 1542913 SEDQWOMFMIJKCU-UHFFFAOYSA-N 278.355 3.045 5 30 CGBC world Cc1c2ccccc2nc2c3c(ccc12)[C@H](O)[C@@H](O)C=C3 39603901 FDRGZRMEGHZBID-WMZOPIPTSA-N 277.323 3.118 5 30 CGBC CC(C)(C)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl 4299950 NGPXLEDONSKGNP-UHFFFAOYSA-N 287.772 3.333 5 30 CGBC CN(C)Cc1cccc2c(=O)c3ccccc3oc12 5599732 OBVFCLYRXRAJAB-UHFFFAOYSA-N 253.301 3.008 5 30 CGBC O=[N+]([O-])c1cccc(-c2nnc(S)n2-c2ccccc2)c1 873856 NFRSZRQLYCBCKE-UHFFFAOYSA-N 298.327 3.131 5 30 CGBC O=[N+]([O-])c1ccccc1-n1nccc1-c1ccccc1 42188343 PKXNSITUBXLXMS-UHFFFAOYSA-N 265.272 3.448 5 30 CGBC CCC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1O 204970468 RGJZBSSSENZKIJ-UHFFFAOYSA-N 264.064 3.200 5 30 CGBC Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1656377 NJAHRSCGCZDFPB-UHFFFAOYSA-N 291.288 3.236 5 30 CGBC O=C(C[C@@H]1CCCC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1 2579655 MAUMNNKUSFXYAU-GWCFXTLKSA-N 291.303 3.059 5 30 CGBC O=C1CCC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 4300636 LPAPOIZBOGZANP-UHFFFAOYSA-N 295.298 3.126 5 30 CGBC Nc1nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1 109034 UMWNYCKZWIATOQ-UHFFFAOYSA-N 289.238 3.319 5 30 CGBC O=C(O)c1ccc2c(=O)c3ccccc3sc2c1 39043417 KAVCRNNWZSTKGM-UHFFFAOYSA-N 256.282 3.113 5 30 CGBC O=c1oc(C=Cc2cccc([N+](=O)[O-])c2)nc2ccccc12 2265272087 XBYFGHMONVRUBR-UHFFFAOYSA-N 294.266 3.267 5 30 CGBC Cc1ccc(NC(=O)c2ccccc2F)cc1[N+](=O)[O-] 101373 PCYAISWPKQACAH-UHFFFAOYSA-N 274.251 3.295 5 30 CGBC O=C(C[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1[N+](=O)[O-] 2579654 DHPJGNQYQNOIGF-QWRGUYRKSA-N 291.303 3.059 5 30 CGBC C[N@@+]1([O-])CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 248082399 VVDXWJOYXVNLLQ-AZUAARDMSA-N 280.371 3.097 5 30 CGBC OCCCNCc1c2ccccc2cc2ccccc12 21994729 PTTBVUCBACEVGV-UHFFFAOYSA-N 265.356 3.465 5 30 CGBC O=[N+]([O-])c1c(Br)cc(Cl)nc1Cl 716306988 OKSCYZTVDCGTTG-UHFFFAOYSA-N 271.885 3.059 5 30 CGBC O=C(Nc1ccccc1)c1cc([N+](=O)[O-])c(Cl)cc1O 201204317 QYSBPRXJHSACAY-UHFFFAOYSA-N 292.678 3.206 5 30 CGBC Cc1ccc(-n2cccc2C(=O)C(F)(F)F)c([N+](=O)[O-])c1 4364704 LOKLKUZLPWPJEP-UHFFFAOYSA-N 298.220 3.439 5 30 CGBC O=[N+]([O-])c1cc(C(F)(F)F)cc2c1nc1ccccn12 109903 RMSKLEBRMGSYJH-UHFFFAOYSA-N 281.193 3.415 5 30 CGBC COc1ccc(Br)cc1/C=C(\C)[N+](=O)[O-] 4697567 JOXODTLNVBXLET-FNORWQNLSA-N 272.098 3.095 5 30 CGBC O=C(Nc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1O 201204360 VAQXFZPDUGFVFE-UHFFFAOYSA-N 292.678 3.206 5 30 CGBC Cc1ccccc1NC(=O)NCc1ccccc1[N+](=O)[O-] 171124 RVIRFIYNSPUIGS-UHFFFAOYSA-N 285.303 3.225 5 30 CGBC C[C@H]1C[C@H](C)CN(c2cc(N(C)C)c([N+](=O)[O-])cc2F)C1 4300031 JAHUOBQQBWGLIM-QWRGUYRKSA-N 295.358 3.282 5 30 CGBC O=[N+]([O-])c1cc2c3c(c1)CCc1cc([N+](=O)[O-])cc(c1-3)CC2 6091369 NHUOEGBUOIDRLN-UHFFFAOYSA-N 296.282 3.367 5 30 CGBC O=[N+]([O-])c1cccc2c(O)c(Cl)c(Cl)c(O)c12 39123999 QFLXYTCSXISLNA-UHFFFAOYSA-N 274.059 3.466 5 30 CGBC CC[N+](C)(CC)CCSc1ccc(NC(C)=O)cc1 1852181 UTLYHTAGWAIBFV-UHFFFAOYSA-O 281.445 3.224 5 30 CGBC Cc1cc(C(C)(C)C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] 6069767 AOJWKPQIUREKNP-UHFFFAOYSA-N 252.270 3.417 5 30 CGBC biogenic O=[N+]([O-])c1ccc(Cl)nc1OCc1ccccc1 37331497 NVBPUWHAXMBULS-UHFFFAOYSA-N 264.668 3.222 5 30 CGBC Cc1ccc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2O)c1 1631023 ZHSZKAUBTWMIHX-UHFFFAOYSA-N 286.287 3.170 5 30 CGBC C[C@H]1C[C@@H](C)CN(c2cc(N(C)C)c([N+](=O)[O-])cc2F)C1 13463899 JAHUOBQQBWGLIM-PHIMTYICSA-N 295.358 3.282 5 30 CGBC O=[N+]([O-])c1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])s1)N2 4299809 IBYMEFQBLQFXCM-NSHDSACASA-N 292.276 3.101 5 30 CGBC Cc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])s1)O2 94464 MRQKORNRKUHPBW-LBPRGKRZSA-N 262.290 3.468 5 30 CGBC O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1 2265356134 ZRAHJSNRTQCTBP-UHFFFAOYSA-N 286.262 3.386 5 30 CGBC O=c1oc2ccccc2c2oc3ccc(O)cc3c12 39203778 GZDCGGXLMCSKQV-UHFFFAOYSA-N 252.225 3.398 5 30 CGBC CNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 36047439 UZPOATHCNGUSAZ-UHFFFAOYSA-N 288.328 3.106 5 30 CGBC O=[N+]([O-])c1cnc(C(F)(F)C(F)(F)F)cc1Cl 98095493 LFTFJADDBFHMQF-UHFFFAOYSA-N 276.548 3.297 5 30 CGBC CCC[C@@H](OC(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 96332257 AONOTTSSKBRIQE-SNVBAGLBSA-N 284.224 3.039 5 30 CGBC Cc1ccc2c(c1)O[C@H](c1ccc([N+](=O)[O-])s1)N2 94471 GPZDMWVKPJXJBS-GFCCVEGCSA-N 262.290 3.468 5 30 CGBC COc1ccc(/C=C2\OC(=O)c3cc([N+](=O)[O-])ccc32)cc1 12367620 OPTVQMNHHNNCPO-NVNXTCNLSA-N 297.266 3.272 5 30 CGBC Cc1ccccc1-c1nc2sccn2c1[N+](=O)[O-] 201340835 QIBBIMXADJSVKP-UHFFFAOYSA-N 259.290 3.279 5 30 CGBC CCOc1ccc(Br)cc1/C=C(\C)[N+](=O)[O-] 98065 CJHRHDHRCDOUFZ-SOFGYWHQSA-N 286.125 3.485 5 30 CGBC O=S(=O)(O)c1cccc2c1ccc1ccccc12 39368572 QFOYLCHPNNWUFY-UHFFFAOYSA-N 258.298 3.240 5 30 CGBC O=C(O)c1ccccc1CCc1ccccc1[N+](=O)[O-] 98209902 ZZLIJHXVHNIKHF-UHFFFAOYSA-N 271.272 3.078 5 30 CGBC O=Cc1c(Br)c(Cl)cc(Cl)c1[N+](=O)[O-] 2265381458 GCPPIOZAWUKDRZ-UHFFFAOYSA-N 298.907 3.477 5 30 CGBC O=[N+]([O-])c1cc(C(F)(F)F)cnc1C(F)(F)F 514282153 HEKZMPXEDDCQFN-UHFFFAOYSA-N 260.093 3.027 5 30 CGBC CC(C)(C)OC(=O)n1nc(Cl)c2c([N+](=O)[O-])cccc21 89195757 ZQFOFNFBKLSNIZ-UHFFFAOYSA-N 297.698 3.381 5 30 CGBC Cc1ccc([N+](=O)[O-])c(-c2nc3ccccc3c(=O)o2)c1 67344 PYVJIDZIDTXIKW-UHFFFAOYSA-N 282.255 3.072 5 30 CGBC O=C(O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 4202616 MFTDTPHRSRCPIZ-UHFFFAOYSA-N 273.675 3.033 5 30 CGBC O=C(NCc1cccs1)Nc1csc([N+](=O)[O-])c1 4389479 VGHSNVXMKCUUJP-UHFFFAOYSA-N 283.334 3.040 5 30 CGBC CCOc1cc([N+](=O)[O-])c(OCC)cc1N(CC)CC 5139375 WQOIVYJIJVSNFM-UHFFFAOYSA-N 282.340 3.238 5 30 CGBC Cc1cc(N2CCC(C)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4305241 SHSWJZIZVKBLJY-UHFFFAOYSA-N 279.296 3.048 5 30 CGBC CCn1c(C)nc2cc(C(F)(F)F)c([N+](=O)[O-])cc21 5317352 LAODWIJWEKBHTP-UHFFFAOYSA-N 273.214 3.292 5 30 CGBC CCSc1cc(Br)ccc1[N+](=O)[O-] 238293923 KGHZVSSMRYTLMF-UHFFFAOYSA-N 262.128 3.469 5 30 CGBC Cc1cccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)n1 171608 QCZQKCOTVKJJCO-UHFFFAOYSA-N 296.286 3.032 5 30 CGBC CNC(=O)Oc1cc(C)c([N+](C)(C)C)cc1C(C)C 5765132 RZKVFHAFCBUKMR-UHFFFAOYSA-O 265.377 3.033 5 30 CGBC CC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 80327 BWXYFHXXLNEBRI-UHFFFAOYSA-N 279.239 3.295 5 30 CGBC O=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1 83328498 ZBGLYSOHRIXRFD-YPMHNXCESA-N 291.303 3.059 5 30 CGBC O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCC2 164918 LGRAVNLVVOKVIQ-UHFFFAOYSA-N 267.284 3.315 5 30 CGBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1CC1 4300342 DOZXGGLGDWVNIX-UHFFFAOYSA-N 260.215 3.436 5 30 CGBC CCC[C@H](OC(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 96332256 AONOTTSSKBRIQE-JTQLQIEISA-N 284.224 3.039 5 30 CGBC O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1 96394972 ZKPIOCWAPFGAHW-UHFFFAOYSA-N 285.122 3.481 5 30 CGBC in-vitro COC(=O)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1 22003750 QLBQDTHLYXLDOV-UHFFFAOYSA-N 257.245 3.048 5 30 CGBC CC(C)(C)c1cc(Br)cc([N+](=O)[O-])c1O 95883651 IGYZKUXNIXAGHE-UHFFFAOYSA-N 274.114 3.360 5 30 CGBC O=[N+]([O-])c1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])s1)N2 4299808 IBYMEFQBLQFXCM-LLVKDONJSA-N 292.276 3.101 5 30 CGBC O=[N+]([O-])c1cccnc1Nc1ccc2[nH]ccc2c1 74259449 NHWANEINFVWOBK-UHFFFAOYSA-N 254.249 3.215 5 30 CGBC Cc1cc(C)c([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)c1 117244 YKDOWYPHXDELLS-UHFFFAOYSA-N 291.328 3.044 5 30 CGBC COc1cc(O)c2c(c1)oc1c3ccc(O)cc3oc(=O)c12 2392256 YFVNQUXNYCREJW-UHFFFAOYSA-N 298.250 3.112 5 30 CGBC endogenous,in-man Cc1cc2c(c3ccc4ccccc4c13)[C@@H]1O[C@@H]1[C@H](O)[C@@H]2O 39420003 LMQWCOZFQUNBGM-AKHDSKFASA-N 292.334 3.149 5 30 CGBC COc1ccc2cc3c4c(cc(O)c(OC)c4c2c1)C(=O)N3 14779348 XQTQPBAROQYWHN-UHFFFAOYSA-N 295.294 3.282 5 30 CGBC O=[N+]([O-])c1ccc(-c2csc(-c3ccno3)n2)cc1 114013 XZCVVNALYOJFCM-UHFFFAOYSA-N 273.273 3.373 5 30 CGBC O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c(F)cccc1F 75317 RYPANJAKUDUTDI-UHFFFAOYSA-N 292.241 3.054 5 30 CGBC O=[N+]([O-])c1ccc(OCC2CC2)c(Br)c1 124338491 QBQHBMLDRIHJAN-UHFFFAOYSA-N 272.098 3.146 5 30 CGBC O=[N+]([O-])c1ccc(-c2cnccc2Br)cc1 40435060 WULLARBEVOFIBH-UHFFFAOYSA-N 279.093 3.419 5 30 CGBC O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3CO)cc2c1 40875294 AEWWEYQTIRUIET-UHFFFAOYSA-N 268.272 3.235 5 30 CGBC CCN(CC)CCn1c2ccccc2c(=O)c2ccccc21 4522376 RINBNPPEMJIWTC-UHFFFAOYSA-N 294.398 3.497 5 30 CGBC O=[N+]([O-])c1c(Br)ccc(Cl)c1F 306349846 KWWWELWYCRMPPY-UHFFFAOYSA-N 254.442 3.150 5 30 CGBC O=C(NCc1ccccc1F)Nc1ccccc1[N+](=O)[O-] 4364464 QZBNLTJKVIQBSX-UHFFFAOYSA-N 289.266 3.056 5 30 CGBC Cc1cc(C)c([N+](=O)[O-])c(C)c1I 32272716 WVNAMCMHOHMVJD-UHFFFAOYSA-N 291.088 3.125 5 30 CGBC CC(C)Oc1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1 4217622 NYKPKXPWOWUPJV-UHFFFAOYSA-N 298.294 3.432 5 30 CGBC in-man O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 2038550 STOJWTVNHAJLBI-UHFFFAOYSA-N 265.578 3.143 5 30 CGBC CSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 3162359 AMQJAAFKRBXKNK-UHFFFAOYSA-N 282.199 3.244 5 30 CGBC Cc1nc([N+](=O)[O-])cn1CCCOc1ccc(Cl)cc1 4302069 LWKIFSOXPZZJOF-UHFFFAOYSA-N 295.726 3.222 5 30 CGBC C[N+](C)(Cc1ccccc1)[B-](Cl)(Cl)Cl 223467262 LKMHSFZIOPQRLU-UHFFFAOYSA-N 252.381 3.415 5 30 CGBC O=C(CSC1=NCCCC1)c1cccc([N+](=O)[O-])c1 172113 BLUHIQDRYIXECP-UHFFFAOYSA-N 278.333 3.093 5 30 CGBC CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C 113363 ZOFJPHGCPKKPJE-UHFFFAOYSA-N 275.260 3.340 5 30 CGBC O=[N+]([O-])c1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])s1)O2 3134041 ARVMVJJYSIVYTJ-LLVKDONJSA-N 293.260 3.068 5 30 CGBC CN(C(=O)OC(C)(C)C)c1cc(F)ccc1[N+](=O)[O-] 725326816 YKEKREVTAHXHFF-UHFFFAOYSA-N 270.260 3.105 5 30 CGBC CCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 2038092 UZZSJGULYYQOOY-UHFFFAOYSA-N 268.269 3.331 5 30 CGBC CCOC(=O)c1cc2c([N+](=O)[O-])c(Cl)ccc2o1 95936123 WVKSPFGGTPEWCU-UHFFFAOYSA-N 269.640 3.171 5 30 CGBC C[C@H](Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O 81375 AMGDAWCPIHWVDF-YFKPBYRVSA-N 295.238 3.179 5 30 CGBC COc1ccc(Nc2cc([N+](=O)[O-])ccc2C(=O)O)cc1 21995289 RLOAZCIVAAUHIC-UHFFFAOYSA-N 288.259 3.045 5 30 CGBC C[N@@+]1([O-])CCN2c3ccccc3Cc3ccccc3[C@H]2C1 248082415 VVDXWJOYXVNLLQ-UYAOXDASSA-N 280.371 3.097 5 30 CGBC O=C(O)CCCn1c2ccccc2c(=O)c2ccccc21 5162737 QXMSWLUVAGUMQV-UHFFFAOYSA-N 281.311 3.020 5 30 CGBC O=[N+]([O-])c1cc(CSc2ccccn2)cc([N+](=O)[O-])c1 4343562 OCOKWFMTTDFWLT-UHFFFAOYSA-N 291.288 3.190 5 30 CGBC O=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1 83328480 MAUMNNKUSFXYAU-MFKMUULPSA-N 291.303 3.059 5 30 CGBC O=[N+]([O-])c1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1 221261955 FXJGDAXNQKZKSB-UHFFFAOYSA-N 257.171 3.004 5 30 CGBC O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1cccs1 100132 XLVNDDXFQRTQKA-CYBMUJFWSA-N 259.286 3.499 5 30 CGBC CC(C)(C)OC(=O)N1CCCc2cc([N+](=O)[O-])ccc21 82586206 BWPXNUSEUAMUOF-UHFFFAOYSA-N 278.308 3.283 5 30 CGBC in-vitro