smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1cc2c3c(cccc3c1Nc1ccccc1)CC2 4983341 ZJJHXYANJHYDOF-UHFFFAOYSA-N 290.322 4.590 5 50 CJBA CN(C)c1ccc(-c2ncc3c(ccc4ccccc43)n2)cc1 275179 GBGROYFHCSRCGK-UHFFFAOYSA-N 299.377 4.516 5 50 CJBA O=[N+]([O-])c1cccc(NCc2ccc(Cl)cc2Cl)c1 34924907 ISZOLSBJININMM-UHFFFAOYSA-N 297.141 4.514 5 50 CJBA Cc1ccccc1Cn1c2ccccc2c(=O)c2ccccc21 4118913 IARPQKMXEGUHEC-UHFFFAOYSA-N 299.373 4.511 5 50 CJBA CC(C)c1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-] 4826064 WDERDZACFFXLJD-UHFFFAOYSA-N 298.367 4.995 5 50 CJBA O=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1Cl 454250 XPXYSCQMADQBFM-UHFFFAOYSA-N 290.731 4.525 5 50 CJBA O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCc1ccccc1 71772428 CVQQICIZHFVLCR-UHFFFAOYSA-N 297.141 4.514 5 50 CJBA CN(C)Cc1ccc2ccc3cccc4ccc1c2c34 3167966 UZKFVVJQBSFEFR-UHFFFAOYSA-N 259.352 4.646 5 50 CJBA O=C(O)c1cc2ccccc2c2cc3ccccc3cc12 1692861 FOKIYLUWFAOORZ-UHFFFAOYSA-N 272.303 4.844 5 50 CJBA O=[N+]([O-])c1ccccc1SCc1ccccc1Cl 1399490 DKFFQVOZCYLQNI-UHFFFAOYSA-N 279.748 4.541 5 50 CJBA CCc1cc(CC)c2c(=O)c3ccccc3sc2c1 5180053 AXJZBGQZEBRRKB-UHFFFAOYSA-N 268.381 4.540 5 50 CJBA Cc1ccc2sc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1 5710519 RMYYNDBNSAZYID-WEVVVXLNSA-N 296.351 4.683 5 50 CJBA O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34 1036884 QXYRRCOJHNZVDJ-UHFFFAOYSA-N 288.346 4.991 5 50 CJBA in-vitro Cc1ccc(Cl)cc1NSc1ccccc1[N+](=O)[O-] 337288 YQJZHIXSDXBQDM-UHFFFAOYSA-N 294.763 4.676 5 50 CJBA O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1 71446 XITQUSLLOSKDTB-UHFFFAOYSA-N 284.098 4.694 5 50 CJBA biogenic,in-man CC(=O)c1ccc2c(c1)c(Br)cc1ccccc12 4775011 PZVSCKHTIANUEP-UHFFFAOYSA-N 299.167 4.958 5 50 CJBA CCCCCOc1ccc2c(c1)oc(=O)c1ccccc12 1886826 AIQVBMWQFVETJL-UHFFFAOYSA-N 282.339 4.515 5 50 CJBA Cc1ccc2c(c1)c1nc3ccccc3nc1n2C(C)C 2486863 PMMXKXAMFPFJSQ-UHFFFAOYSA-N 275.355 4.627 5 50 CJBA O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(Cl)cc1 1683201 XEGBVDXTOVJCSJ-UHFFFAOYSA-N 284.098 4.694 5 50 CJBA C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1 170618827 QTIGKIDYIKWIDH-SEYXRHQNSA-N 290.322 4.704 5 50 CJBA O[C@@H](c1cc2ccccc2c2ccccc12)C(F)(F)F 6864872 RCCFBVURWYHUBW-HNNXBMFYSA-N 276.257 4.589 5 50 CJBA O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)cc1 2495595 CDGXAOCJQUZBID-UHFFFAOYSA-N 288.306 4.692 5 50 CJBA biogenic O[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F 4283648 ICZHJFWIOPYQCA-HNNXBMFYSA-N 276.257 4.589 5 50 CJBA in-vitro c1cncc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 2466123 KAENQGPBKYSFHB-UHFFFAOYSA-N 296.373 4.939 5 50 CJBA CCn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 236451 PXDHHOACCBCZDR-UHFFFAOYSA-N 280.327 4.545 5 50 CJBA Nc1cccc(-c2ccc3c(ccc4ccccc43)n2)c1 324972 SGCRKQMREODFHJ-UHFFFAOYSA-N 270.335 4.637 5 50 CJBA OCCCCc1ccc2ccc3cccc4ccc1c2c34 2557069 MRENSFROWALQNU-UHFFFAOYSA-N 274.363 4.899 5 50 CJBA in-vitro O=[N+]([O-])c1ccc(CSc2ccc(Cl)cc2)cc1 4010651 AMENOOOERGYSAM-UHFFFAOYSA-N 279.748 4.541 5 50 CJBA Brc1c2ccccc2cc2ccccc12 1587601 ZIRVQSRSPDUEOJ-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA Cc1cc(Cl)ccc1NSc1ccc([N+](=O)[O-])cc1 2584074 KDFNFBJWWDTGSY-UHFFFAOYSA-N 294.763 4.676 5 50 CJBA O[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F 2242628 ICZHJFWIOPYQCA-OAHLLOKOSA-N 276.257 4.589 5 50 CJBA in-vitro O=[N+]([O-])c1ccc(Sc2ccc(-n3cccc3)cc2)cc1 454722 ZDBJVXVGTLOWLL-UHFFFAOYSA-N 296.351 4.537 5 50 CJBA O=[N+]([O-])c1cc(Cl)cc2c1[nH]c1ccc(Cl)cc12 346195 LXWDSXVKJLZCIO-UHFFFAOYSA-N 281.098 4.536 5 50 CJBA c1ccc(-n2c3nc4ccccc4c-3nc3ccccc32)cc1 725343221 ZMKJARDQVLZQJH-UHFFFAOYSA-N 295.345 4.679 5 50 CJBA O[C@H](c1cccc2c1ccc1ccccc12)C(F)(F)F 5739835 QLJGUIFMCLXIAY-OAHLLOKOSA-N 276.257 4.589 5 50 CJBA O=c1oc2cc3oc4c(c3cc2c2ccccc12)CCCC4 407869 BNSMRCMOJBAPPK-UHFFFAOYSA-N 290.318 4.571 5 50 CJBA biogenic CC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1 725269752 QFLDHEUSWPVNNY-UHFFFAOYSA-N 255.317 4.559 5 50 CJBA O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 57645 OUGIDAPQYNCXRA-UHFFFAOYSA-N 272.303 4.613 5 50 CJBA biogenic,in-vivo Cc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1 1131654 AVCQGCNOJZYRJO-UHFFFAOYSA-N 286.330 4.922 5 50 CJBA biogenic COc1ccc2ncc3sc4ccc(F)cc4c3c2c1 252494117 NLKAHEYMPMUROE-UHFFFAOYSA-N 283.327 4.750 5 50 CJBA O=C(Cc1c2ccccc2nc2ccccc12)c1ccccc1 3880706 WPMASNKNIMSMKB-UHFFFAOYSA-N 297.357 4.813 5 50 CJBA Cc1ccc(C(C)C)c(OCc2ccc([N+](=O)[O-])cc2)c1 122188 FDOUPKOYCQGJPR-UHFFFAOYSA-N 285.343 4.606 5 50 CJBA Brc1ccc2ccc3ccccc3c2c1 1569644 BNGNNFQSUWVWCW-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA in-vitro Cc1ccc2nc(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1 4894792 UJKFQZSNQANFHU-UHFFFAOYSA-N 293.326 4.503 5 50 CJBA O=[N+]([O-])c1ccccc1-n1c2ccccc2c2ccccc21 1706125 PKJSBKDIIGBJLF-UHFFFAOYSA-N 288.306 4.692 5 50 CJBA CN(C)c1c2ccccc2nc2c1sc1ccccc12 34510288 KKPFCCXFGNPMHZ-UHFFFAOYSA-N 278.380 4.669 5 50 CJBA CC(C)(C)c1ccc([C@@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 63997 PPMNBDHXQKWEDM-JTQLQIEISA-N 288.174 4.554 5 50 CJBA Cc1ccccc1Nc1c([N+](=O)[O-])sc2ccccc12 4018713 GMCLSSFWXJSDHO-UHFFFAOYSA-N 284.340 4.862 5 50 CJBA O=[N+]([O-])c1cccc(-c2cc(Cl)cc(Cl)c2)c1 82046445 XTBNXSKCTLZMHG-UHFFFAOYSA-N 268.099 4.569 5 50 CJBA O=[N+]([O-])c1cc(C(F)(F)F)cc2c1Oc1ccccc1O2 8816503 YRHOHABEWDKYPS-UHFFFAOYSA-N 297.188 4.512 5 50 CJBA CCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 4865550 ZEUZIODUGWGGHQ-UHFFFAOYSA-N 285.387 4.625 5 50 CJBA COc1ccc(Cc2c3ccccc3nc3ccccc23)cc1 96028089 USNKTEVHGLOZIA-UHFFFAOYSA-N 299.373 4.987 5 50 CJBA C[N+](C)(C)CCP(C1CCCCC1)C1CCCCC1 2548242 OUXBXXSPQMGLJG-UHFFFAOYSA-N 284.448 4.840 5 50 CJBA c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13 1671067 YCPBCVTUBBBNJJ-UHFFFAOYSA-N 256.308 4.956 5 50 CJBA biogenic c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc12 35188591 KWRPLALZCYOWQM-UHFFFAOYSA-N 276.383 4.768 5 50 CJBA O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1689074 LKPLKUMXSAEKID-UHFFFAOYSA-N 295.336 4.862 5 50 CJBA in-vitro CC/C(=C\c1ccc(-c2cccc(Cl)c2)o1)[N+](=O)[O-] 4873189 RYXJPGBPMLYYSY-FMIVXFBMSA-N 277.707 4.628 5 50 CJBA CCCCn1c2ccccc2c2nc3ccccc3nc21 1825753 ANMMCAXLAPEYKR-UHFFFAOYSA-N 275.355 4.538 5 50 CJBA O=C(c1c2ccccc2cc2ccccc12)C(F)(F)F 2140839 MNCMBBIFTVWHIP-UHFFFAOYSA-N 274.241 4.738 5 50 CJBA in-vitro O=c1oc2ccc3ccccc3c2cc1-c1ccccc1 225692 PQXCUIMAWFHKHE-UHFFFAOYSA-N 272.303 4.613 5 50 CJBA biogenic COC(=O)c1ccc2c(ccc3ccc4ccccc4c32)c1 2143262 RHDNDKDYKMWIGB-UHFFFAOYSA-N 286.330 4.933 5 50 CJBA COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1 3882227 RYRNQWYNHLLOGX-UHFFFAOYSA-N 278.138 4.703 5 50 CJBA O=[N+]([O-])c1cccc(-c2ccc(Cl)c(Cl)c2)c1 85476997 JRUIENJXVUJBCT-UHFFFAOYSA-N 268.099 4.569 5 50 CJBA in-vitro c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1 500711 CJXRQYFQNGCDJA-UHFFFAOYSA-N 295.345 4.703 5 50 CJBA O=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(Cl)cc1 4599698 NRPGWEYVTLTLTL-UHFFFAOYSA-N 297.141 4.514 5 50 CJBA Clc1nc2ccccc2c2[nH]c3ccccc3c12 5175696 CDJUTKSWQRTRBZ-UHFFFAOYSA-N 252.704 4.523 5 50 CJBA Cc1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc12 4982211 MHNYHAMLKDIYGU-UHFFFAOYSA-N 292.338 4.669 5 50 CJBA Cc1oc2c(C)c3oc(=O)c4ccccc4c3cc2c1C 407868 BSLUPSSLVHTBRC-UHFFFAOYSA-N 278.307 4.618 5 50 CJBA biogenic O[C@H](c1cc2ccccc2c2ccccc12)C(F)(F)F 5739769 RCCFBVURWYHUBW-OAHLLOKOSA-N 276.257 4.589 5 50 CJBA Cc1cc(-c2ccc(N)cc2)nc2ccc3ccccc3c12 1232556 VARUDEHSJDLCGK-UHFFFAOYSA-N 284.362 4.946 5 50 CJBA CCCCC[N+]1(CC2CCCCC2)CCCCC1 1775977395 YLTXLMBHVAXIPQ-UHFFFAOYSA-N 252.466 4.758 5 50 CJBA O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2-c1ccccc1 196255610 DWBVPXSJQPWOTO-UHFFFAOYSA-N 288.306 4.692 5 50 CJBA O=[N+]([O-])/C=C\c1ccc(Sc2ccc(Cl)cc2)cc1 4739230 XLCNWPLNMRZQJD-KTKRTIGZSA-N 291.759 4.739 5 50 CJBA O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)c(Cl)c1 611608 SLMSKHKVYQEYIO-UHFFFAOYSA-N 284.098 4.694 5 50 CJBA CC(C)(C)c1cccc(-c2cc([N+](=O)[O-])ccc2F)c1 725269654 PCQXQSSLGINBPR-UHFFFAOYSA-N 273.307 4.698 5 50 CJBA O=C(O)c1ccc2c(ccc3ccc4ccccc4c32)c1 402502 QOXQIKFGEMNBJV-UHFFFAOYSA-N 272.303 4.844 5 50 CJBA CC(C)(C)c1ccccc1Nc1ccccc1[N+](=O)[O-] 4773839 ZSBWHKMZVWVYEU-UHFFFAOYSA-N 270.332 4.636 5 50 CJBA Cc1ccc2nc(C)cc(Oc3ccc([N+](=O)[O-])cc3)c2c1 142572 IOXKCKKASDYZOK-UHFFFAOYSA-N 294.310 4.552 5 50 CJBA O[C@H]1CCCc2c1cc1ccc3cccc4ccc2c1c34 1661409 VKUQFYXBPGXTKI-SFHVURJKSA-N 272.347 4.954 5 50 CJBA in-vitro O=c1oc2ccccc2c2nc3ccc4ccccc4c3cc12 2080385574 QUZOGGKKRWXKSF-UHFFFAOYSA-N 297.313 4.648 5 50 CJBA CC(C)(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1 3080646 OPTWPQCCDJOHII-UHFFFAOYSA-N 273.357 4.622 5 50 CJBA CCc1ccc2c(OC)c3ccccc3c(OC)c2c1 156075 SURWYRGVICLUBJ-UHFFFAOYSA-N 266.340 4.573 5 50 CJBA O[C@@H]1CCCc2c1cc1ccc3cccc4ccc2c1c34 2048573 VKUQFYXBPGXTKI-GOSISDBHSA-N 272.347 4.954 5 50 CJBA in-vitro CC[N+](CC)(CC)CCC1(c2ccccc2)CCCC1 1775970365 KVBPBYFFJUJZOV-UHFFFAOYSA-N 274.472 4.765 5 50 CJBA O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1Cl 2156181 UNTQTSVBNSRDTN-UHFFFAOYSA-N 297.141 4.514 5 50 CJBA Cc1ccc2cc(Oc3ccsc3[N+](=O)[O-])ccc2c1 1612946477 ZYDHKONGJUJODQ-UHFFFAOYSA-N 285.324 4.910 5 50 CJBA Cc1cccc(C)c1Nc1c(C)cc([N+](=O)[O-])cc1C 3880431 MYHPVSWZTLFFHL-UHFFFAOYSA-N 270.332 4.572 5 50 CJBA Cc1sc(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 71971752 RXSFBSYDSRINBI-UHFFFAOYSA-N 296.351 4.694 5 50 CJBA Oc1cccc(Cc2c3ccccc3nc3ccccc23)c1 96028080 KZGHOMZQPLUYSY-UHFFFAOYSA-N 285.346 4.684 5 50 CJBA c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3[nH]c21 6745008 NSNKTSSANPWFJA-UHFFFAOYSA-N 256.308 4.956 5 50 CJBA biogenic O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 38933 VFMMPHCGEFXGIP-UHFFFAOYSA-N 272.303 4.613 5 50 CJBA biogenic,in-vivo Cc1cccc(N=c2c3ccccc3c3ccccc3n2C)c1 334157343 GJNGKVRKPCPSGY-UHFFFAOYSA-N 298.389 4.872 5 50 CJBA CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34 334165 GJNGMQYHOZFQNX-UHFFFAOYSA-N 259.308 4.542 5 50 CJBA in-vitro O=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2)cc1 235378 ORYXOTYJSALBQZ-UHFFFAOYSA-N 265.268 4.540 5 50 CJBA Clc1c2ccccc2nc2c1oc1ccccc12 34436132 HRDMDJDWZDIBRL-UHFFFAOYSA-N 253.688 4.788 5 50 CJBA Cc1ccc(Cl)c(NSc2ccccc2[N+](=O)[O-])c1 337308 TXXLLAFVXUKCQT-UHFFFAOYSA-N 294.763 4.676 5 50 CJBA O=[N+]([O-])c1ccc(SCc2ccccc2Cl)cc1 1399493 HMJLAFGWFMNEPJ-UHFFFAOYSA-N 279.748 4.541 5 50 CJBA CC(C)(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 2878122 UQROZTVIFVCJMW-UHFFFAOYSA-N 296.326 4.701 5 50 CJBA CC(C)SCCCCCCOc1ccc([N+](=O)[O-])cc1 2885670 ARABGZNAVJLZRC-UHFFFAOYSA-N 297.420 4.676 5 50 CJBA O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 77457 RTCVXHVOOYCYNA-UHFFFAOYSA-N 284.098 4.694 5 50 CJBA Cc1nc2ccc3c(ccc4nc(C)sc43)c2s1 189534 YEZCHAGYOHQXEJ-UHFFFAOYSA-N 270.382 4.676 5 50 CJBA Brc1ccc2c(ccc3ccccc32)c1 49588611 SQTPFYJEKHTINP-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA in-vitro CCOc1nc2ccccc2c2cc3ccccc3cc12 13217006 BRHZZHJJYVBMLW-UHFFFAOYSA-N 273.335 4.940 5 50 CJBA CCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)CC)c1 19898275 IAYZJMIHAWOMOQ-UHFFFAOYSA-N 279.380 4.676 5 50 CJBA Oc1ccc(Cc2c3ccccc3nc3ccccc23)cc1 96028081 CSSLQOODPJSLNU-UHFFFAOYSA-N 285.346 4.684 5 50 CJBA O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12 3871197 ZUDXFBWDXVNRKF-UHFFFAOYSA-N 284.318 4.768 5 50 CJBA in-vitro Cc1sc(-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 71971778 BXRAVDFIDAZYIH-UHFFFAOYSA-N 296.351 4.694 5 50 CJBA CC(C)SCCCCCCOc1ccccc1[N+](=O)[O-] 2880616 OMIFBNANNDRKII-UHFFFAOYSA-N 297.420 4.676 5 50 CJBA O=[N+]([O-])c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 1504386 IMMGNSJGTWWGJB-UHFFFAOYSA-N 275.307 4.929 5 50 CJBA in-vitro CC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])c(F)c2)c1 725269442 LCMZBYAHRXSEPF-UHFFFAOYSA-N 273.307 4.698 5 50 CJBA CC(C)(C)c1csc(/C=C/c2csc([N+](=O)[O-])c2)n1 225696231 DSBKXMPCQBFUEA-SNAWJCMRSA-N 294.401 4.581 5 50 CJBA CCc1cc(CC)c2sc3ccccc3c(=O)c2c1 4718909 BTJPUDCSZVCXFQ-UHFFFAOYSA-N 268.381 4.540 5 50 CJBA in-vitro O=C(O)c1cc2ccc3ccccc3c2c2ccccc12 402501 FQDOOXHGARCDRL-UHFFFAOYSA-N 272.303 4.844 5 50 CJBA Brc1cccc2cc3ccccc3cc12 71791196 XMWJLKOCNKJERQ-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA in-vitro CC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 2173336 SUXAMKBRCBZPNB-UHFFFAOYSA-N 273.357 4.869 5 50 CJBA O=[N+]([O-])c1ccc(-c2ccccc2)cc1-c1ccccc1 2156239 AIRKGZAPDMIDCS-UHFFFAOYSA-N 275.307 4.929 5 50 CJBA CC(C)(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 33639613 TYABARRZSWMSHQ-UHFFFAOYSA-N 255.317 4.559 5 50 CJBA CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1Cl 345904 UZECCLWNIAIEBB-UHFFFAOYSA-N 269.772 4.843 5 50 CJBA O=[N+]([O-])c1ccc(Oc2cccc3ccccc23)cc1 235381 SEGARSYGUBYPOK-UHFFFAOYSA-N 265.268 4.540 5 50 CJBA Cc1ccc2c(c1)c(=O)c1cc(C)ccc1n2-c1ccccc1 116661612 ZFGJBTQJOSUQPV-UHFFFAOYSA-N 299.373 4.761 5 50 CJBA Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1 4982089 RIBPITRBKUJJLS-UHFFFAOYSA-N 292.338 4.669 5 50 CJBA O=[N+]([O-])c1ccc(Sc2cccc(C(F)(F)F)c2)cc1 3111101 HYWHMWOLHGMXLY-UHFFFAOYSA-N 299.273 4.765 5 50 CJBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1 87840 UBCNQWMQLBEUOC-UHFFFAOYSA-N 299.273 4.765 5 50 CJBA O=[N+]([O-])c1cccc(/C=C/c2cccc3ccccc23)c1 3167917 MYGUMUDOJCEVOR-VAWYXSNFSA-N 275.307 4.918 5 50 CJBA O=[N+]([O-])c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1 37253642 YCXQKJXTGDYKIO-UHFFFAOYSA-N 291.306 4.634 5 50 CJBA FC(F)(F)c1ccc2nnc3ccc4ccccc4c3c2c1 252506327 VZGZXVZVXWQGAY-UHFFFAOYSA-N 298.267 4.955 5 50 CJBA O=[N+]([O-])c1ccc(Cl)c(Cl)c1NCc1ccccc1 4280434 QRMROQDRGPNPOF-UHFFFAOYSA-N 297.141 4.514 5 50 CJBA O[C@@H](c1cccc2c1ccc1ccccc12)C(F)(F)F 5739833 QLJGUIFMCLXIAY-HNNXBMFYSA-N 276.257 4.589 5 50 CJBA CC(C)(C)c1ccc([C@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 63995 PPMNBDHXQKWEDM-SNVBAGLBSA-N 288.174 4.554 5 50 CJBA Brc1cc2ccccc2c2ccccc12 1593477 RSQXKVWKJVUZDG-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA in-vitro CCCCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 5308797 ADKCMQFCGBUMEC-UHFFFAOYSA-N 285.343 4.831 5 50 CJBA Cc1cc(Cl)ccc1NSc1ccccc1[N+](=O)[O-] 2584073 CXIWYQXMQIXLKS-UHFFFAOYSA-N 294.763 4.676 5 50 CJBA O=[N+]([O-])c1ccc(Cl)c(-c2nc3ccccc3s2)c1 454093 NEYDHHYWRAYGQK-UHFFFAOYSA-N 290.731 4.525 5 50 CJBA O=C(Oc1ccccc1)c1c2ccccc2nc2ccccc12 4284460 QIYUZWMXMSNPRG-UHFFFAOYSA-N 299.329 4.607 5 50 CJBA CC(C)c1ccc2sc3ccccc3c(=O)c2c1 4018711 KTALPKYXQZGAEG-UHFFFAOYSA-N 254.354 4.538 5 50 CJBA biogenic,in-vitro O=C(O)c1cc2ccccc2c2c1ccc1ccccc12 402500 LYROTRITDRYLDI-UHFFFAOYSA-N 272.303 4.844 5 50 CJBA O=c1c2ccccc2c2ccccc2c2ccccc12 5948917 XJROVMTUTAVKMP-UHFFFAOYSA-N 256.304 4.506 5 50 CJBA O=c1c2cccc3ccc4ccc5cccc1c5c4c32 1621311 CLIKSBRDCNSYNO-UHFFFAOYSA-N 254.288 4.535 5 50 CJBA O=[N+]([O-])c1ccc2nc(SC3CCCCC3)sc2c1 40544629 QJLZIEQKECXJDF-UHFFFAOYSA-N 294.401 4.629 5 50 CJBA O=[N+]([O-])c1ccc(SC2CCCCC2)c2ncccc12 1161984716 MVYANCZCJKWCJR-UHFFFAOYSA-N 288.372 4.568 5 50 CJBA CC(C)c1cccc2c(=O)c3ccccc3sc12 5761680 IKVYHNPVKUNCJM-UHFFFAOYSA-N 254.354 4.538 5 50 CJBA CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 455102 VWQDSJKIOPTEMM-UHFFFAOYSA-N 296.326 4.701 5 50 CJBA O=[N+]([O-])c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 4256511 LMWPOPDXLNHLPY-UHFFFAOYSA-N 299.329 4.582 5 50 CJBA Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12 3080643 XVQJQTAPEOKREY-UHFFFAOYSA-N 293.322 4.635 5 50 CJBA CC(C)CCn1c2ccccc2c2nc3ccccc3nc21 119728 JFOIHAMZTXYQRB-UHFFFAOYSA-N 289.382 4.784 5 50 CJBA c1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCC3 2472723 UHOOCUWYLFQJEI-UHFFFAOYSA-N 296.373 4.939 5 50 CJBA Cc1cc([N+](=O)[O-])c(C)cc1SCc1ccccc1 584880182 DJGONJRZSRNFCC-UHFFFAOYSA-N 273.357 4.504 5 50 CJBA CC(C)=CCOc1ccc2c(oc(=O)c3ccccc32)c1C 403727 YTCREJZRKBSEGR-UHFFFAOYSA-N 294.350 4.600 5 50 CJBA biogenic Brc1ccc2cc3ccccc3cc2c1 32098668 PYXBCVWIECUMDW-UHFFFAOYSA-N 257.130 4.756 5 50 CJBA