smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCc1ccc(-c2ccccc2)cc1 1689978 SRQOBNUBCLPPPH-UHFFFAOYSA-N 182.266 3.916 0 50 AHAA in-vitro CCCc1cccc(-c2ccccc2)n1 3107420 MKPHUNGESDHDMR-UHFFFAOYSA-N 197.281 3.701 0 50 AHAA CCC[C@@H](C)C[C@@H]1CCCCC1=O 1601462 ZVRSOCMHASJQCU-MNOVXSKESA-N 182.307 3.572 0 50 AHAA Clc1ccc(-c2ccco2)cc1 116295923 VKGLKWKQBWOENE-UHFFFAOYSA-N 178.618 3.600 0 50 AHAA C=CC1=CC[C@H](C(C)(C)C)CC1 71786918 BSWOCVZUNJOCPD-NSHDSACASA-N 164.292 3.945 0 50 AHAA CCCCCCOCc1ccccc1 2167288 CBXXPNJELNWJCH-UHFFFAOYSA-N 192.302 3.784 0 50 AHAA Fc1cccc(Nc2ccccc2)c1 2243137 YALRBUHWXPELQP-UHFFFAOYSA-N 187.217 3.569 0 50 AHAA in-vitro Cc1ccc2c(Cl)ccc(C)c2n1 32099500 JGBOIEOODHFKIM-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro CC[C@@H](C)c1ccc(Cl)cc1 80401453 MXMVMPVERANRST-MRVPVSSYSA-N 168.667 3.854 0 50 AHAA C[C@@]12CCC[C@]1(C)[C@H]1CC[C@@H]2C1 71785828 ZHFYGOWNPVBAAC-IWDIQUIJSA-N 164.292 3.613 0 50 AHAA CC1=CC(C)(C)Nc2c(C)cccc21 5218699 IDFVSRHOUFJATJ-UHFFFAOYSA-N 187.286 3.602 0 50 AHAA CCCCCOc1cccc(Cl)c1 82865257 KESDBEGYAQDHHZ-UHFFFAOYSA-N 198.693 3.909 0 50 AHAA CC1=C[C@]23C=CC[C@@]2(CCCC3)C1 104293684 VFFWSRFGGCENST-STQMWFEESA-N 174.287 3.843 0 50 AHAA CSc1ccc(F)c2ccccc12 4290656 RRYPUEQOPVEUHM-UHFFFAOYSA-N 192.258 3.701 0 50 AHAA CC(C)(C)C(=O)c1ccc(Cl)cc1 2514234 DKFLDXIDGFZMCL-UHFFFAOYSA-N 196.677 3.569 0 50 AHAA in-vitro CC[C@H](C)[C@H](C)N[C@@H]1CCCC[C@H]1C 238853102 IKGBTZCFPXXLIW-QNWHQSFQSA-N 197.366 3.589 0 50 AHAA c1ccc(-c2cc3ccccc3[nH]2)cc1 1021978 KLLLJCACIRKBDT-UHFFFAOYSA-N 193.249 3.835 0 50 AHAA in-vitro O=NN(c1ccccc1)c1ccccc1 3875600 UBUCNCOMADRQHX-UHFFFAOYSA-N 198.225 3.506 0 50 AHAA in-vitro Cc1cc(C)cc(-c2cccc(N)c2)c1 38068905 TURLSKOYQKDDNX-UHFFFAOYSA-N 197.281 3.553 0 50 AHAA in-vitro C1CCCC2(CC2)C2(CC1)CC2 71786029 YRJUSPHJSULFNE-UHFFFAOYSA-N 164.292 3.901 0 50 AHAA FC(F)c1ccc(C(F)(F)F)cc1 66318841 SRDXTGYFMWYYMJ-UHFFFAOYSA-N 196.118 3.643 0 50 AHAA Cc1cc(C(C)(C)C)ccc1S 19798433 DUZJXKYBSMFDIU-UHFFFAOYSA-N 180.316 3.581 0 50 AHAA Cc1ccc(-c2ccc(O)cc2)c(C)c1 65339924 IOVOZYYPEJNCNV-UHFFFAOYSA-N 198.265 3.676 0 50 AHAA C1=CC=CC(C2C=CC=CC=C2)C=C1 71782924 DMVKBMNNLFFZBY-UHFFFAOYSA-N 182.266 3.583 0 50 AHAA c1ccc2c(C3CC3)cccc2c1 78239350 VZZBXOLWBXJHEK-UHFFFAOYSA-N 168.239 3.717 0 50 AHAA in-vitro CCCCC[C@@H](O)/C=C/C(C)(C)C 3132868 YGHBZKOPXCIYSG-PBQZMEPESA-N 184.323 3.530 0 50 AHAA CC(C)(C)[C]1[CH][CH][C](C(C)(C)C)[CH]1 103688002 PUTACDLTIFUMGX-UHFFFAOYSA-N 177.311 3.854 0 50 AHAA CCCCn1c(C)cc2ccccc21 2539043 OPAHUBUOHKIOOL-UHFFFAOYSA-N 187.286 3.750 0 50 AHAA in-vitro C[Si](C)(C)C1=C[C@H]2CC[C@@H](C1)C2 169828449 SXXLCOBDYHGUDD-VHSXEESVSA-N 180.367 3.610 0 50 AHAA CC(C)c1cccc(C(C)(C)C)c1O 5761672 LBLLGKZRDSWOJS-UHFFFAOYSA-N 192.302 3.813 0 50 AHAA C1=Cc2ccccc2Oc2ccccc21 3051878 QQQCGYCZORNOOS-UHFFFAOYSA-N 194.233 3.963 0 50 AHAA CCCC(C)(C)Nc1cccc(C)c1 526058846 LWYUMIBLENTGQP-UHFFFAOYSA-N 191.318 3.986 0 50 AHAA CCC[C@H](C)c1ccccc1 2011549 LTHAIAJHDPJXLG-JTQLQIEISA-N 148.249 3.590 0 50 AHAA CC[C@H](C)c1ccc(Cl)cc1 80401455 MXMVMPVERANRST-QMMMGPOBSA-N 168.667 3.854 0 50 AHAA CCC[C@](C)(CC)c1ccc(O)cc1 71773079 OJWSGKXEVFIBNL-ZDUSSCGKSA-N 192.302 3.860 0 50 AHAA CSc1cc(Cl)ccc1Cl 394211 NEUFJYUCEJEKET-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA CC(C)(c1ccccc1)C(F)(F)F 71791912 IYRICGSWUCMDOP-UHFFFAOYSA-N 188.192 3.527 0 50 AHAA Cc1cc(Cl)c(Cl)cc1Cl 1733812 ZCXHZKNWIYVQNC-UHFFFAOYSA-N 195.476 3.955 0 50 AHAA CCC[C]1[C](C)[C](C)[C](C)[C]1C 100132035 FYKFLHHOXHTQMO-UHFFFAOYSA-N 163.284 3.752 0 50 AHAA Cc1ccc(SC(F)(F)F)cc1 153625 IAOHBKBYKBEMSM-UHFFFAOYSA-N 192.205 3.607 0 50 AHAA in-vitro CC(C)(C)C1CCCCC1 1699277 XTVMZZBLCLWBPM-UHFFFAOYSA-N 140.270 3.613 0 50 AHAA in-vitro C[C@H]1CCCC=C1[Si](C)(C)C 169827611 TYTMQOHKNHZAAE-VIFPVBQESA-N 168.356 3.610 0 50 AHAA C[C@@H]1C=CC[C@@]23C=C[C@@]12CCCC3 71785753 TUPWZUFFKJELOE-AGIUHOORSA-N 174.287 3.699 0 50 AHAA CCCCCOc1ccc(S)cc1 36533045 WCNYVNGKHVOZMS-UHFFFAOYSA-N 196.315 3.544 0 50 AHAA Fc1ccc(Oc2ccccc2)cc1 1682864 AODSTUBSNYVSSL-UHFFFAOYSA-N 188.201 3.618 0 50 AHAA in-vitro CCCCCCc1ccc(O)cc1 2036134 SZWBRVPZWJYIHI-UHFFFAOYSA-N 178.275 3.515 0 50 AHAA in-vitro Cc1cccc(/C=C\c2ccccc2)n1 4522653 SISOFUCTXZKSOQ-KHPPLWFESA-N 195.265 3.560 0 50 AHAA in-vitro CC[C@@H](C)c1ccc([C@H](N)CC)cc1 2549356 ZWAQCNBCIIPMGA-ZWNOBZJWSA-N 191.318 3.610 0 50 AHAA Fc1cccc(Oc2ccccc2)c1 34099878 WQXIFDPMJPHDPE-UHFFFAOYSA-N 188.201 3.618 0 50 AHAA in-vitro Cc1ccc(Cc2cccc(C)c2)cc1 137015839 DEGFPRMMRHFIBG-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA in-vitro Cc1cc(O)c(C(C)(C)C)cc1Cl 2034080 PDCFFHOQPXOVDC-UHFFFAOYSA-N 198.693 3.652 0 50 AHAA in-vitro CC(C)=CCSc1ccccc1 1569320 NYZWUNJQCIIVSA-UHFFFAOYSA-N 178.300 3.745 0 50 AHAA CCCC[C@@H](CC)C[C@@H]1CCCCN1 15442170 JLEAVHHJWCJOCO-OLZOCXBDSA-N 197.366 3.735 0 50 AHAA CC(C)(C)c1cccc(Cl)c1F 146044136 KEFLKJGTIALRGK-UHFFFAOYSA-N 186.657 3.777 0 50 AHAA C=Cn1c2ccccc2c2ccccc21 1599516 KKFHAJHLJHVUDM-UHFFFAOYSA-N 193.249 3.895 0 50 AHAA CCCOc1c(C)cc(Cl)cc1C 261494251 STGUQNKFMZOCFF-UHFFFAOYSA-N 198.693 3.746 0 50 AHAA CC[C@H](N)c1ccc([C@H](C)CC)cc1 2732127 ZWAQCNBCIIPMGA-MFKMUULPSA-N 191.318 3.610 0 50 AHAA OCC1CCCCCCCCCCC1 4975106 JQYWAZNRRQRPNN-UHFFFAOYSA-N 198.350 3.900 0 50 AHAA in-vitro CC1=Nc2ccccc2C12CCCCC2 5757860 ZUGVGHVFSDZSNW-UHFFFAOYSA-N 199.297 3.995 0 50 AHAA Clc1cccc(Cl)c1Cl 404471 RELMFMZEBKVZJC-UHFFFAOYSA-N 181.449 3.647 0 50 AHAA in-vitro CC1CCC(c2ccc(O)cc2)CC1 143215618 NLMVQZFBRACNBU-UHFFFAOYSA-N 190.286 3.686 0 50 AHAA CC[C@H](C)Sc1ccccc1 5599295 YKLUJQMOFAXHHI-VIFPVBQESA-N 166.289 3.577 0 50 AHAA Cc1cc(C)cc(-c2ccc(O)cc2)c1 65339927 XOFCSEHNWYJNIO-UHFFFAOYSA-N 198.265 3.676 0 50 AHAA in-vitro Cc1ccc(C2CCCCC2)c(O)c1 1467749 SRGATTGYDONWOU-UHFFFAOYSA-N 190.286 3.748 0 50 AHAA biogenic,in-vitro Cc1cc(Cl)c(S)c(Cl)c1 263625199 XQLBSMCTOSMFNS-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA CCC(=O)[C@@H]1C[C@H](C(C)C)CC=C1C 1589957 DZSVIVLGBJKQAP-VXGBXAGGSA-N 194.318 3.594 0 50 AHAA biogenic Fc1ccccc1-c1ccccc1F 394617 PXFIPIAXFGAEMJ-UHFFFAOYSA-N 190.192 3.632 0 50 AHAA in-vitro Cc1cc2nccc(Cl)c2cc1C 32099447 CAQMLALPIYZLFE-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Clc1ccc(Cl)c(Cl)c1 388208 PBKONEOXTCPAFI-UHFFFAOYSA-N 181.449 3.647 0 50 AHAA in-vitro CCCCCCc1ccc(O)cc1C 71773014 ILJQXAGGBZMJNW-UHFFFAOYSA-N 192.302 3.823 0 50 AHAA CSCc1ccc2ccccc2c1 2172928 CJDCACAMTBETRY-UHFFFAOYSA-N 188.295 3.703 0 50 AHAA CCCSc1ccc(Cl)cc1 96024730 UIVFJAFRNBDAEM-UHFFFAOYSA-N 186.707 3.842 0 50 AHAA CCCCC[C@@]1(C)CCC(C)(C)C1=O 2565569 PUKWIVZFEZFVAT-ZDUSSCGKSA-N 196.334 3.962 0 50 AHAA CC(C)(C)c1ccc2ncccc2c1 13282445 JHAWWJQGHKGXHA-UHFFFAOYSA-N 185.270 3.532 0 50 AHAA C(=C/c1ccccc1)\c1ccccc1 1577148 PJANXHGTPQOBST-VAWYXSNFSA-N 180.250 3.857 0 50 AHAA in-vitro CCCC/C=C/CCCC 1615760 UURSXESKOOOTOV-MDZDMXLPSA-N 140.270 3.923 0 50 AHAA O=C(C1CCCCC1)C1CCCCC1 1681578 TWXWPPKDQOWNSX-UHFFFAOYSA-N 194.318 3.716 0 50 AHAA in-vitro CCC(=O)c1ccc([C@@H](C)CC)cc1 2757367 VWABVQRCRFXTAT-JTQLQIEISA-N 190.286 3.793 0 50 AHAA in-vitro c1ccc2c(c1)[C@H]1CC[C@H]2[C@H]2CC[C@H]12 104279496 MHNIEDDUHWIPMI-AAVRWANBSA-N 184.282 3.687 0 50 AHAA CCC(=O)[C@@H]1C[C@@H](C(C)C)CC=C1C 1589955 DZSVIVLGBJKQAP-NWDGAFQWSA-N 194.318 3.594 0 50 AHAA biogenic CC1=CC[C@]23C=C[C@@]2(CCCC3)C1 101047338 WESISSVEUIEEDI-OLZOCXBDSA-N 174.287 3.843 0 50 AHAA Clc1ccc2ccc(Cl)nc2c1 34477957 VOGBOMUONXLUTI-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCCC[C@@H](CC)CC[C@H](O)CC 1655697 ZFVYZHDDIOBINE-VXGBXAGGSA-N 186.339 3.754 0 50 AHAA in-vitro c1ccc(NCC2CCCCC2)cc1 19879260 HXKFBZNJRZNEMJ-UHFFFAOYSA-N 189.302 3.679 0 50 AHAA Cc1ccc2c(c1)NC(C)(C)C[C@@H]2C 2569935 NRWNXIXJZMSDAU-JTQLQIEISA-N 189.302 3.693 0 50 AHAA Cc1[nH]c2ccccc2c(=S)c1C 65364443 KPKHVDKASNLIGU-UHFFFAOYSA-N 189.283 3.514 0 50 AHAA CC1[C@H]2c3cccc4cccc(c34)[C@H]12 101048373 OTVNHVPGRNPJRQ-STQMWFEESA-N 180.250 3.670 0 50 AHAA CC1=CCCC(C)(C)[C@@]12CC[C@H](C)O2 1850501 GYUZHTWCNKINPY-WCQYABFASA-N 194.318 3.690 0 50 AHAA endogenous,in-man Clc1ccc(C2=CCCC2)cc1 113993679 KTZIPCPREYNZEG-UHFFFAOYSA-N 178.662 3.907 0 50 AHAA Cc1ccc2nc(Cl)cc(C)c2c1 3163109 UPMJOZIDQGBLDI-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro CC1=CC(C)(C)Nc2ccc(C)cc21 4003344 DTMCOYOYXVFCKJ-UHFFFAOYSA-N 187.286 3.602 0 50 AHAA CC1=CC(C)=C[C@@]2(C)C[C@H]2C(C)=C1 254705613 DOSXFOBGTRDGGU-STQMWFEESA-N 174.287 3.865 0 50 AHAA C1CCCCCCCCC1 71613926 LMGZGXSXHCMSAA-UHFFFAOYSA-N 140.270 3.901 0 50 AHAA Sc1ccc(-c2ccccc2)cc1 4269988 KRVHFFQFZQSNLB-UHFFFAOYSA-N 186.279 3.642 0 50 AHAA in-vitro Fc1c(Cl)cc(Cl)cc1Cl 66325555 NCPNJBWUNXRYGW-UHFFFAOYSA-N 199.439 3.786 0 50 AHAA CCCCC[C@@]1(C)CCC(C)(C)[C@@H]1O 1857787699 VEJWTFLUHCZQDG-AAEUAGOBSA-N 198.350 3.754 0 50 AHAA C=COC(=O)C(C)(C)CCCCCC 2020140 ZHXNRJQVYHYIMK-UHFFFAOYSA-N 198.306 3.670 0 50 AHAA CCc1ccc(Cl)cc1Cl 111343952 MJTYPPBFTMKLGA-UHFFFAOYSA-N 175.058 3.556 0 50 AHAA in-vitro Cc1cc(Cl)cc(C)c1Cl 114543144 NUXAUCXMSVFGME-UHFFFAOYSA-N 175.058 3.610 0 50 AHAA C1CC[C@H]2C(=C3[C@H]4CCCC[C@@H]34)[C@H]2C1 216366809 PGJOOQCXPNHXDI-BKUVIOGVSA-N 188.314 3.923 0 50 AHAA CCCC[C@H](CC)CC[C@@H](O)CC 1655700 ZFVYZHDDIOBINE-RYUDHWBXSA-N 186.339 3.754 0 50 AHAA in-vitro CCC[C@@H](C)C[C@H]1CCCCC1=O 1601460 ZVRSOCMHASJQCU-GHMZBOCLSA-N 182.307 3.572 0 50 AHAA CC1=CCCC(C)(C)[C@]12CC[C@H](C)O2 1850504 GYUZHTWCNKINPY-AAEUAGOBSA-N 194.318 3.690 0 50 AHAA endogenous,in-man c1ccc2c(c1)Cc1ccccc1S2 1847607 PQJUJGAVDBINPI-UHFFFAOYSA-N 198.290 3.742 0 50 AHAA in-vitro CCCC[C@H](C)CCC 1602832 DOGIHOCMZJUJNR-SECBINFHSA-N 128.259 3.613 0 50 AHAA CC(C)(C)Nc1ccc(Cl)cc1 32153624 BWQVJYBZWVXQPE-UHFFFAOYSA-N 183.682 3.550 0 50 AHAA C=Cc1cccc(-c2ccccc2)c1 114444224 ZMXAHWXPRKVGCM-UHFFFAOYSA-N 180.250 3.997 0 50 AHAA CC1=C(C)C[C@H]2C(C)=C(C)[C@H]2C1 71785758 ZPMICGYRHAYQRE-TXEJJXNPSA-N 162.276 3.699 0 50 AHAA C1=C[C@@]23CCCC[C@@]2(CC1)CC3 104282272 VFZCWMZBYVJJNC-RYUDHWBXSA-N 162.276 3.677 0 50 AHAA Clc1csc2ccccc12 1690435 VURMGNDSRHGHQN-UHFFFAOYSA-N 168.648 3.555 0 50 AHAA CC(=O)CC[C@@H]1[C@H](C)CCCC1(C)C 6030814 PQCDGQHNORPNBR-ZYHUDNBSSA-N 196.334 3.818 0 50 AHAA CCCC[C@H](CC)CC[C@H](O)CC 1655698 ZFVYZHDDIOBINE-NWDGAFQWSA-N 186.339 3.754 0 50 AHAA in-vitro CC1=CC=C[C@@]23C=C[C@@]12CCCC3 71785763 PUWVMJMRPWLAGZ-STQMWFEESA-N 172.271 3.619 0 50 AHAA CCCCSc1ccc(C)cc1 1733404 FUYIIAJEXUJNFA-UHFFFAOYSA-N 180.316 3.887 0 50 AHAA biogenic,in-vitro CCC1C(C)=C(C)C(C)=C1C 2539433 MXYDFFLUOPTQFI-UHFFFAOYSA-N 150.265 3.699 0 50 AHAA CP(C(C)(C)C)C(C)(C)C 2559504 JURBTQKVGNFPRJ-UHFFFAOYSA-N 160.241 3.695 0 50 AHAA in-vitro Fc1ccc(F)c(-c2ccsc2)c1 217506245 SVOFVWKBUALCOH-UHFFFAOYSA-N 196.221 3.693 0 50 AHAA Cc1ccccc1C1=CCCCC1 1674684 CVNBWDMYHUGFDG-UHFFFAOYSA-N 172.271 3.952 0 50 AHAA CCCCCOc1ccc(Cl)cc1 39189053 KMJKRZURJKJWSC-UHFFFAOYSA-N 198.693 3.909 0 50 AHAA Clc1cc2ccccc2nc1Cl 14982639 KWVNKWCJDAWNAE-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA O=Cc1ccc(C2CCCCC2)s1 19088282 PKJNSTIWWCVZRG-UHFFFAOYSA-N 194.299 3.608 0 50 AHAA in-vitro Cc1ccc2c(c1)-c1ccccc1C2 1841179 GVSRMRNALQEEEI-UHFFFAOYSA-N 180.250 3.566 0 50 AHAA in-vitro CCCCCCc1cccs1 2164365 QZVHYFUVMQIGGM-UHFFFAOYSA-N 168.305 3.871 0 50 AHAA endogenous,in-man Clc1ccc2c(Cl)cccc2n1 39758 RVLOQSXPPSJIMX-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro Cc1ccccc1Cc1ccccc1 1674256 PQTAUFTUHHRKSS-UHFFFAOYSA-N 182.266 3.586 0 50 AHAA in-vitro Cc1cc(C(F)(F)F)ccc1Cl 63361055 ZIWHJZAPIYYSPN-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA in-vitro CCCCCc1cc(F)cc(F)c1 59291015 YDJZPOPHPSWRQV-UHFFFAOYSA-N 184.229 3.698 0 50 AHAA in-vitro CC1=C[C@]23C=CC[C@]2(CCCC3)C1 104293693 VFFWSRFGGCENST-QWHCGFSZSA-N 174.287 3.843 0 50 AHAA c1csc(-c2cc3ccccc3[nH]2)c1 66217 YKSQPGLJCBOZNG-UHFFFAOYSA-N 199.278 3.896 0 50 AHAA Cc1ccc(C)c2c1[nH]c1ccccc12 1867846 APYQRKDHRDGCBK-UHFFFAOYSA-N 195.265 3.938 0 50 AHAA in-vitro CC(C)c1cccc(C(C)C)c1N 2014547 WKBALTUBRZPIPZ-UHFFFAOYSA-N 177.291 3.516 0 50 AHAA CCCCCc1nc2ccccc2o1 2029694 VRDOVQBUTHQKPS-UHFFFAOYSA-N 189.258 3.561 0 50 AHAA O=C(O)/C1=C\CCCCCCCCC1 4786787 VIOUXKOATDSRRK-LUAWRHEFSA-N 196.290 3.522 0 50 AHAA CC(C)(C)c1ccc(Cl)cc1F 116862049 OBAZLGMXGSDTTG-UHFFFAOYSA-N 186.657 3.777 0 50 AHAA CCO[C@H](C)C1[C@@]2(C)CCCC[C@]12C 104281696 YFVNZQFNMOENJU-RAIGVLPGSA-N 196.334 3.628 0 50 AHAA CCC(CC)CCC(=O)CC(C)C 1690312 UBIMOXFYWOEJRG-UHFFFAOYSA-N 184.323 3.818 0 50 AHAA in-vitro Fc1cc(Cl)cc(Cl)c1Cl 67794441 YWAPLKKUGFDKQY-UHFFFAOYSA-N 199.439 3.786 0 50 AHAA CCCSc1cccc(Cl)c1 96024749 BCYBNWJILXCCIF-UHFFFAOYSA-N 186.707 3.842 0 50 AHAA CCCC(CCC)c1ccccn1 15781584 ZQEAUDWGKFSWMA-UHFFFAOYSA-N 177.291 3.765 0 50 AHAA CC1=CCCC(C)(C)[C@]12CC[C@@H](C)O2 1850505 GYUZHTWCNKINPY-YPMHNXCESA-N 194.318 3.690 0 50 AHAA endogenous,in-man Cc1ccc(C(F)(F)F)cc1Cl 66330506 DPBMOEZTWZVXLL-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA C1=CC[C@@]23CCCC[C@@]2(C1)CSC3 100991022 LPZHLGIDTACMCQ-RYUDHWBXSA-N 194.343 3.630 0 50 AHAA CCc1cccc(CC)c1-n1cccc1 4237695 RLCCEPOQBMABIB-UHFFFAOYSA-N 199.297 3.602 0 50 AHAA CC(C)c1cccc(Cl)c1F 143264764 YCKRJNYTGWQAON-UHFFFAOYSA-N 172.630 3.603 0 50 AHAA P#CC12CC3CC(CC(C3)C1)C2 57988473 PEMKIUPAYNEFGZ-UHFFFAOYSA-N 178.215 3.573 0 50 AHAA C[C@]12CCCCC1=Nc1ccccc12 4532291 QUAWBDFZLBLKCC-CYBMUJFWSA-N 185.270 3.604 0 50 AHAA C1=C[C@H]([C@@H]2C=CCCC2)CCC1 71785529 HFROTUORNFZKSE-TXEJJXNPSA-N 162.276 3.699 0 50 AHAA C[C@@]12CCCCC1=Nc1ccccc12 4532290 QUAWBDFZLBLKCC-ZDUSSCGKSA-N 185.270 3.604 0 50 AHAA Clc1ccc2c(Cl)nccc2c1 36257949 JTCCQIDTKFGEQY-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro Cc1cccc(C)c1-c1cccc(O)c1 149626220 VWYFGPJCFHOXMK-UHFFFAOYSA-N 198.265 3.676 0 50 AHAA in-vitro CCC[C@@](C)(CC)c1ccc(O)cc1 71773078 OJWSGKXEVFIBNL-CYBMUJFWSA-N 192.302 3.860 0 50 AHAA CCCCCCC(C)C 1602836 ZUBZATZOEPUUQF-UHFFFAOYSA-N 128.259 3.613 0 50 AHAA endogenous,in-man CC(C)=C1[C@H]2CC[C@H]1c1ccccc12 100349948 LKPODQYMUXPGQW-STQMWFEESA-N 184.282 3.998 0 50 AHAA CC(C)(C)OCc1cccc(Cl)c1 142057350 JMZVLYTZQLUJLH-UHFFFAOYSA-N 198.693 3.655 0 50 AHAA CCCCCn1ccc2ccccc21 5309013 QWLCOOAYMQWDPR-UHFFFAOYSA-N 187.286 3.832 0 50 AHAA in-vitro CC(C)[Si](C(C)C)C(C)C 195814983 ZGYICYBLPGRURT-UHFFFAOYSA-N 157.353 3.711 0 50 AHAA C=Cc1ccc(-c2ccc(C)nc2)cc1 143070146 RGNFKXGUGAHQCU-UHFFFAOYSA-N 195.265 3.700 0 50 AHAA CCCCC[C@]1(C)CCC(C)(C)[C@@H]1O 1857787701 VEJWTFLUHCZQDG-WCQYABFASA-N 198.350 3.754 0 50 AHAA Cc1cnccc1/C=C/c1ccccc1 1234101 YGRDOWVSTTUUHR-BQYQJAHWSA-N 195.265 3.560 0 50 AHAA Cc1ccccc1-c1ccccc1C 1580986 ABMKWMASVFVTMD-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro CCCCCCC(=O)CCCC 1606035 WENNKWXPAWNIOO-UHFFFAOYSA-N 170.296 3.716 0 50 AHAA CCCCCC[C@H](CO)CCCC 2038253 XMVBHZBLHNOQON-GFCCVEGCSA-N 186.339 3.756 0 50 AHAA endogenous,in-man CCC(C)(C)c1ccc(O)c(Cl)c1 394938 UKTIQCCWPKUZKD-UHFFFAOYSA-N 198.693 3.733 0 50 AHAA in-vitro FC(F)c1ccccc1C(F)(F)F 1847592 LYADDKODNUCIMF-UHFFFAOYSA-N 196.118 3.643 0 50 AHAA CC(C)c1cccc(Br)c1 1651944 GBSGGFCCQZUXNB-UHFFFAOYSA-N 199.091 3.573 0 50 AHAA in-vitro ClC1(Sc2ccccc2)CC1 95627044 DSEAFJGJJYHERW-UHFFFAOYSA-N 184.691 3.508 0 50 AHAA CC[Si](CC)(CC)CC 169746808 VCZQFJFZMMALHB-UHFFFAOYSA-N 144.334 3.515 0 50 AHAA in-vitro CC[C@H](C)[C@H](C)N[C@H]1CCCC[C@@H]1C 238853101 IKGBTZCFPXXLIW-CYDGBPFRSA-N 197.366 3.589 0 50 AHAA CC1(c2ccc(O)cc2)CCCCC1 39369361 UOQFNJRFWDXINJ-UHFFFAOYSA-N 190.286 3.614 0 50 AHAA Cc1cc(C)c2nc(Cl)ccc2c1 65337475 RTTGIGZPZSOSRA-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro C[Si](C)(C)Sc1ccccc1 169746869 VJMQFIRIMMSSRW-UHFFFAOYSA-N 182.364 3.614 0 50 AHAA in-vitro O=C(O)CCCCCC1CCCCC1 1577187 FIDNHQYXZUPELG-UHFFFAOYSA-N 198.306 3.602 0 50 AHAA in-vitro CCCCCCC(=O)CC(C)C 1690301 QNIWMSRDAQBYHO-UHFFFAOYSA-N 170.296 3.572 0 50 AHAA Cc1ccc2c(Cl)ccnc2c1C 19721836 JVVPYRJTPJOCFZ-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro CC1=CCCC[C@@H]1Oc1ccccc1 5179825 LHPLJTSPFYQKRM-ZDUSSCGKSA-N 188.270 3.564 0 50 AHAA Fc1ccc(Cl)c(Cl)c1Cl 111340357 BJVGXXXWPQLLLP-UHFFFAOYSA-N 199.439 3.786 0 50 AHAA in-vitro C1=C[C@@]23CCCC[C@]2(C=C1)CCC3 71785755 PLSCXTPOROOUAJ-BETUJISGSA-N 174.287 3.843 0 50 AHAA Cc1cc(S)c(Cl)c(Cl)c1 238503643 JPUNCMTVSFCRHJ-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA Cc1cc(C)c2cccc-2c(C)c1 1511770 RUNBRXWUHPOTOO-UHFFFAOYSA-N 170.255 3.717 0 50 AHAA biogenic,in-vitro FC(F)(F)c1ccc2ccccc2c1 77011900 PKMYQFCVFSVGAT-UHFFFAOYSA-N 196.171 3.859 0 50 AHAA C[C@@H]1CC[C@@H]2CCCC[C@H]2C1 136742033 GREARFRXIFVLGB-VWYCJHECSA-N 152.281 3.613 0 50 AHAA c1ccc2c(c1)Nc1ccccc1O2 120208 TZMSYXZUNZXBOL-UHFFFAOYSA-N 183.210 3.536 0 50 AHAA in-vitro Cc1cc(Cl)ccc1C(F)(F)F 66329434 RWXLVNJPMZXECS-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA CCN(CC)c1cccc2ccccc12 1693413 XLEMRIJDZGESRG-UHFFFAOYSA-N 199.297 3.686 0 50 AHAA CSc1ccc(C(C)(C)C)cc1 1699350 JNMLIYFMOVEXEV-UHFFFAOYSA-N 180.316 3.706 0 50 AHAA CC1=CCCC[C@H]1Oc1ccccc1 1711583 LHPLJTSPFYQKRM-CYBMUJFWSA-N 188.270 3.564 0 50 AHAA Cc1cc(Cl)c(Cl)cc1S 238497738 VCBVJTRZJQCNOE-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA Cc1ccc2c(c1)NC(C)(C)C[C@H]2C 4521004 NRWNXIXJZMSDAU-SNVBAGLBSA-N 189.302 3.693 0 50 AHAA C1=C[C@H]2C3=CCC=C3[C@H]1C21CCCC1 101081599 MJZCJZDEOFVTRM-STQMWFEESA-N 184.282 3.619 0 50 AHAA CCC(=O)[C@H]1C[C@H](C(C)C)CC=C1C 1589956 DZSVIVLGBJKQAP-NEPJUHHUSA-N 194.318 3.594 0 50 AHAA biogenic Cc1cccc(/C=C/c2ccccc2)n1 3941522 SISOFUCTXZKSOQ-ZHACJKMWSA-N 195.265 3.560 0 50 AHAA in-vivo Cc1cc(C)c(Cl)cc1Cl 393289 SFPXVPWDXSCTBK-UHFFFAOYSA-N 175.058 3.610 0 50 AHAA CC(=O)c1cccc(-c2ccccc2)c1 1562199 HUHQPWCDGRZWMH-UHFFFAOYSA-N 196.249 3.556 0 50 AHAA Cc1cc(C)c2c(Cl)ccnc2c1 19721832 DEARECYODQYXRO-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Clc1ccc2ccnc(Cl)c2c1 32299962 NRBSVPXPMBQUGX-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro C1=CCC2=C(C1)CCCCCC2 59075584 OPFURNJQAXMCAO-UHFFFAOYSA-N 162.276 3.987 0 50 AHAA CCCCCSc1ccccc1 32135461 DUGRRXREOWMDFE-UHFFFAOYSA-N 180.316 3.969 0 50 AHAA Cc1cc(C)cc(NC(C)(C)C)c1 33796370 HMWHVIXDKZHDEO-UHFFFAOYSA-N 177.291 3.514 0 50 AHAA in-vitro CC1=CC[C@@]23C=C[C@]2(CCCC3)C1 101047341 WESISSVEUIEEDI-QWHCGFSZSA-N 174.287 3.843 0 50 AHAA CCCOc1ccc2ccccc2c1 2046112 UEXFDEKTELCPNF-UHFFFAOYSA-N 186.254 3.629 0 50 AHAA in-vitro CCC[C@H](C)C[C@@H]1CCCCC1=O 1601463 ZVRSOCMHASJQCU-QWRGUYRKSA-N 182.307 3.572 0 50 AHAA CCCCc1ccc(Cl)cc1 2510144 SKNUPXIXICTRJE-UHFFFAOYSA-N 168.667 3.683 0 50 AHAA in-vitro CCC[C@@H](C)c1ccccc1 2011547 LTHAIAJHDPJXLG-SNVBAGLBSA-N 148.249 3.590 0 50 AHAA CC(C)(C)Oc1ccc(Cl)cc1 2525320 NEJWTQIEQDHWTR-UHFFFAOYSA-N 184.666 3.517 0 50 AHAA in-vitro Cc1ccc(-c2cccc(N)c2)cc1C 2529007 HDZFUSLSIHQFOF-UHFFFAOYSA-N 197.281 3.553 0 50 AHAA C[C@H]1CCC[C@@]1(C)c1ccccc1 71786477 OQWVSBQJVFKBCG-WCQYABFASA-N 174.287 3.764 0 50 AHAA c1ccc(Sc2ccsc2)cc1 156694 WQYNBKIZHCGYCV-UHFFFAOYSA-N 192.308 3.899 0 50 AHAA in-vitro C[C@@H]1CCCC=C1[Si](C)(C)C 169827608 TYTMQOHKNHZAAE-SECBINFHSA-N 168.356 3.610 0 50 AHAA C=Cc1ccc(Cl)c(Cl)c1 1852610 BJQFWAQRPATHTR-UHFFFAOYSA-N 173.042 3.636 0 50 AHAA [C-]#[N+]c1cc(Cl)ccc1Cl 59544404 XWTFRFDJAYBRHE-UHFFFAOYSA-N 172.014 3.544 0 50 AHAA in-vitro CCCCCC(=O)c1ccc(F)cc1 36940515 OLVHMSHRQVRWGR-UHFFFAOYSA-N 194.249 3.589 0 50 AHAA in-vitro Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2 1076068 GEQCFTHAGHLACO-JTQLQIEISA-N 189.302 3.693 0 50 AHAA C1=C(c2ccccc2)CCCC1 1677082 WCMSFBRREKZZFL-UHFFFAOYSA-N 158.244 3.644 0 50 AHAA in-vitro Cc1cccc(Cc2ccccc2)c1 95803229 KSYQGOYOIKQFNA-UHFFFAOYSA-N 182.266 3.586 0 50 AHAA in-vitro CCC(=O)c1ccc(C(C)(C)C)cc1 2144724 AQNYEAINONORRY-UHFFFAOYSA-N 190.286 3.577 0 50 AHAA in-vitro Clc1cc2ccccc2c(Cl)n1 331717 BRGZEQXWZWBPJH-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCc1ccc2c(c1)Cc1ccccc1-2 1038919 IAGPYKKRRMNDCQ-UHFFFAOYSA-N 194.277 3.820 0 50 AHAA Cc1ccc(-c2ccccc2)cc1 1095292 ZZLCFHIKESPLTH-UHFFFAOYSA-N 168.239 3.662 0 50 AHAA endogenous,in-man CCCCCC(=O)[C@H](C)CCC 2167281 PIUWBTOTJSRZPB-SNVBAGLBSA-N 170.296 3.572 0 50 AHAA CC(C)P([C]1[CH][CH][CH][CH]1)C(C)C 100009662 CJJIMUPPOJYGQH-UHFFFAOYSA-N 181.239 3.648 0 50 AHAA CCCP(CCC)CCC 1081139 KCTAHLRCZMOTKM-UHFFFAOYSA-N 160.241 3.698 0 50 AHAA Cl/C=C/CSc1ccccc1 1704969 PZAMCTNORLOJBE-QPJJXVBHSA-N 184.691 3.531 0 50 AHAA CCCC(=O)c1ccc(C(C)C)cc1 5417428 WDWDBWNIZNPCQN-UHFFFAOYSA-N 190.286 3.793 0 50 AHAA Cc1ccc(-c2cccs2)cc1 6814964 DKFPQCUHILRPNN-UHFFFAOYSA-N 174.268 3.724 0 50 AHAA in-vitro CCCNc1cccc2ccsc12 307229386 ZOVLDXNCKJNDKN-UHFFFAOYSA-N 191.299 3.723 0 50 AHAA C1=C[C@]23CCCC[C@]2(C=C1)CCC3 101047353 PLSCXTPOROOUAJ-CHWSQXEVSA-N 174.287 3.843 0 50 AHAA Cc1c(Cl)ccc(S)c1Cl 71792190 GMTRCIAYQIOAQG-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA CCC(CC)Nc1ccc(C)c(C)c1 2546115 ZOTRFGNOTDLOAU-UHFFFAOYSA-N 191.318 3.904 0 50 AHAA CCc1ccc(-c2ccc(O)cc2)cc1 12649743 MVHOIHXEJQPTQT-UHFFFAOYSA-N 198.265 3.622 0 50 AHAA in-vitro Cc1cccc(-c2ccccc2)c1 2031557 NPDIDUXTRAITDE-UHFFFAOYSA-N 168.239 3.662 0 50 AHAA in-vitro CC(=O)CCC1=C(C=C(C)C)CCC1 45071597 JKSIJPPWLUWMHV-UHFFFAOYSA-N 192.302 3.802 0 50 AHAA CCCCCC[C@@H]1CCCCC1=O 5820480 UVYQGAQIYBOCMD-LLVKDONJSA-N 182.307 3.716 0 50 AHAA Cc1ccc(OCc2ccccc2)cc1 1691448 CHBXCQHBCCLICW-UHFFFAOYSA-N 198.265 3.574 0 50 AHAA CC1=CC(C)(C)Nc2cc(C)ccc21 4003347 FUAAZWAMEVOHDT-UHFFFAOYSA-N 187.286 3.602 0 50 AHAA Cc1c(Cl)cc(S)cc1Cl 146734569 PTOWMBZMVLLOOY-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA Cc1ccc2[nH]c3ccccc3c2c1 1869244 PHKYYUQQYARDIU-UHFFFAOYSA-N 181.238 3.630 0 50 AHAA in-vitro FC(F)=C(F)C1=CCCCC1 64220167 UIYQTTDUBGCJOQ-UHFFFAOYSA-N 162.154 3.564 0 50 AHAA in-vitro CCCCCc1ccc(F)cc1 2571863 UUAAALCIWZDBDT-UHFFFAOYSA-N 166.239 3.558 0 50 AHAA C/C=C/C(C)=C/c1ccc(OC)cc1 498049465 VZWIJSKUHMHFMT-PMXBNEBOSA-N 188.270 3.675 0 50 AHAA [C-]#[N+]c1ccc(Cl)c(Cl)c1 95698202 FBWBBYHSAMAHNQ-UHFFFAOYSA-N 172.014 3.544 0 50 AHAA in-vitro C1=C[C@@]23CCCC[C@]2(CC1)CC3 104282282 VFZCWMZBYVJJNC-NWDGAFQWSA-N 162.276 3.677 0 50 AHAA CC1(C)CCC=C(c2cccnc2)C1 725245975 NQCIOJFXLYHURN-UHFFFAOYSA-N 187.286 3.675 0 50 AHAA CSc1ccc(Cl)c(Cl)c1 397775 LOGKWMUUIKKPJB-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA CC1=C[C@@]23C=C[C@@]2(C=C1)CCCC3 101047414 OWFRDTWTUCDKLJ-QWHCGFSZSA-N 172.271 3.619 0 50 AHAA CC(C)CCCC(=O)c1ccccc1 37117010 GDLHZUSLTJYZFX-UHFFFAOYSA-N 190.286 3.696 0 50 AHAA in-vitro C1=C[C@]23CCCC[C@@]2(CC1)CC3 104282277 VFZCWMZBYVJJNC-NEPJUHHUSA-N 162.276 3.677 0 50 AHAA Cc1ccccc1NCc1ccccc1 1586388 QFRIIGBAHKSVIU-UHFFFAOYSA-N 197.281 3.607 0 50 AHAA Cc1cccc2c1NC(C)(C)C[C@H]2C 33947724 QCPHCTXGGHZXHS-SNVBAGLBSA-N 189.302 3.693 0 50 AHAA in-vitro CC/C(C)=C/O/C=C(\C)CC 1534067589 FIZSRNKOOKMZMJ-FIFLTTCUSA-N 154.253 3.631 0 50 AHAA CC(C)(C)c1cc2cc(F)ccc2[nH]1 1518242 ZNVBYUBGAKSMIV-UHFFFAOYSA-N 191.249 3.605 0 50 AHAA in-vitro Cc1ccc(-c2cccc(C)c2)cc1 2040357 RBIDPZJTXCPESJ-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro Cc1cccc2cc(C(C)(C)C)[nH]c12 1518962 WVIIEDLFBUMOFH-UHFFFAOYSA-N 187.286 3.774 0 50 AHAA in-vitro c1ccc(-c2ccc3[nH]ccc3c2)cc1 16946102 LPYXADUZSWBHCT-UHFFFAOYSA-N 193.249 3.835 0 50 AHAA in-vitro O=Cc1ccccc1C1CCCCC1 12649586 SFNWXOPQLKYXHN-UHFFFAOYSA-N 188.270 3.547 0 50 AHAA in-vitro C[C@H](Nc1ccccc1)c1ccccc1 3075599 IUERBKSXAYWVGE-LBPRGKRZSA-N 197.281 3.860 0 50 AHAA in-vitro CCCCCC(=O)CCCCC 2040174 ZPQAKYPOZRXKFA-UHFFFAOYSA-N 170.296 3.716 0 50 AHAA endogenous,in-man Cc1cc(C)c2c(C)cccc2c1 72099276 XYTKCJHHXQVFCK-UHFFFAOYSA-N 170.255 3.765 0 50 AHAA CC(C)CC1CCCCC1 1566661 FFROMNOQCNVNIH-UHFFFAOYSA-N 140.270 3.613 0 50 AHAA in-vitro Cc1ccc(Nc2ccccc2)cc1 968704 AGHYMXKKEXDUTA-UHFFFAOYSA-N 183.254 3.739 0 50 AHAA in-vitro Clc1ccc2sccc2c1 16697568 SNYURIHMNFPQFL-UHFFFAOYSA-N 168.648 3.555 0 50 AHAA in-vitro CCCCc1ccc(CC)s1 2510289 ORAPMLHUSQJCQH-UHFFFAOYSA-N 168.305 3.653 0 50 AHAA Cc1ccc(C)c2c(C)cccc12 2038871 FSAWRQYDMHSDRN-UHFFFAOYSA-N 170.255 3.765 0 50 AHAA in-man Cc1cc(C)c(C(F)(F)F)c(C)c1 66383336 VDEYYSZYUVCKJS-UHFFFAOYSA-N 188.192 3.631 0 50 AHAA C[C@@H]1CC[C@@H](C)P1C1CCCC1 60290893 WRXBGOZPYWMDEO-NXEZZACHSA-N 184.263 3.982 0 50 AHAA Cc1ccc2[nH]c3ccc(C)cc3c2c1 32233372 HNACKJNPFWWEKI-UHFFFAOYSA-N 195.265 3.938 0 50 AHAA in-vitro CCCCCC[C@H](O)CCCC 2508102 PCFOZHPCKQPZCN-LLVKDONJSA-N 172.312 3.508 0 50 AHAA CCCCCCNCCCCCC 1683599 PXSXRABJBXYMFT-UHFFFAOYSA-N 185.355 3.737 0 50 AHAA in-vitro CC(=O)CC[C@@H]1[C@@H](C)CCCC1(C)C 6037492 PQCDGQHNORPNBR-CMPLNLGQSA-N 196.334 3.818 0 50 AHAA c1ccc2c(c1)[C@H]1CC[C@H]2[C@@H]2CC[C@@H]12 230109826 MHNIEDDUHWIPMI-MQYQWHSLSA-N 184.282 3.687 0 50 AHAA C1=C[C@H]2O[C@H]1c1cc3ccccc3cc12 100807345 HGJPEPUVSFPTMJ-ZIAGYGMSSA-N 194.233 3.522 0 50 AHAA CSc1ccc(Cl)cc1Cl 2570859 NPJIKKXEAPKKFT-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA CC(C)P(C(C)C)C(C)C 1765050 IGNTWNVBGLNYDV-UHFFFAOYSA-N 160.241 3.694 0 50 AHAA CCC12CC3CC(CC(C3)C1)C2 59681824 LXTHCCWEYOKFSR-UHFFFAOYSA-N 164.292 3.613 0 50 AHAA CC1=CC=C[C@]23C=C[C@]12CCCC3 71785764 PUWVMJMRPWLAGZ-CHWSQXEVSA-N 172.271 3.619 0 50 AHAA CSc1cc(Cl)cc(Cl)c1 404113 PSSCMQMQOXVMFG-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA in-vitro CC(=O)c1ccc(-c2ccccc2)cc1 1504550 QCZZSANNLWPGEA-UHFFFAOYSA-N 196.249 3.556 0 50 AHAA biogenic,in-vitro CNc1cccc(Oc2ccccc2)c1 2513111 FKZGXKPPJDVPEP-UHFFFAOYSA-N 199.253 3.521 0 50 AHAA in-vitro Clc1cc(Cl)c2ccccc2n1 331138 QNBJYUUUYZVIJP-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA CCC[C@H](C)C[C@H]1CCCCC1=O 1601461 ZVRSOCMHASJQCU-WDEREUQCSA-N 182.307 3.572 0 50 AHAA CC1[C@@H]2c3cccc4cccc(c34)[C@@H]12 101048377 OTVNHVPGRNPJRQ-CHWSQXEVSA-N 180.250 3.670 0 50 AHAA CC(C)c1cccc(C(C)C)c1C=O 114911634 GZFISEJDSZLVPS-UHFFFAOYSA-N 190.286 3.746 0 50 AHAA in-vitro CC1=C[C@@H]2[C@H]3C=C[C@@H](c4ccccc43)[C@H]12 253592448 WBOCXLAEZXUHRP-XQLPTFJDSA-N 194.277 3.630 0 50 AHAA CC(C)(C)[Si](C)(C)[Si](C)(C)C 169794789 HYUFQBUTGKQBOB-UHFFFAOYSA-N 188.463 3.912 0 50 AHAA C[C@@H]1C=CC[C@]23C=C[C@@]12CCCC3 101047344 TUPWZUFFKJELOE-UPJWGTAASA-N 174.287 3.699 0 50 AHAA CC(C)(C)c1cccc(Cl)c1 111341171 KYXNATZCTBFSTH-UHFFFAOYSA-N 168.667 3.638 0 50 AHAA CCC(C)(C)Nc1cccc(C)c1 257373359 XYYZLLUWABZPRL-UHFFFAOYSA-N 177.291 3.596 0 50 AHAA CCCC(CC)CCC 2038775 XMROPFQWHHUFFS-UHFFFAOYSA-N 128.259 3.613 0 50 AHAA C[C@@H](Nc1ccccc1)c1ccccc1 1643339 IUERBKSXAYWVGE-GFCCVEGCSA-N 197.281 3.860 0 50 AHAA in-vitro Cc1cccc2c1-c1c(C)cccc1C2 80687043 HMXJAHRAHSSFMI-UHFFFAOYSA-N 194.277 3.875 0 50 AHAA Cc1ccc(Cl)cc1C(F)(F)F 66329439 WGBKESSICUWUHH-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA in-vitro C(=C\c1ccccc1)\c1ccccc1 8585877 PJANXHGTPQOBST-QXMHVHEDSA-N 180.250 3.857 0 50 AHAA in-vitro C=Cc1cc(Cl)cc(Cl)c1 66367963 RVZNTKZAFRNXIK-UHFFFAOYSA-N 173.042 3.636 0 50 AHAA CCCCOc1ccc(Cl)cc1 1732341 HYGHLCXEDCMMHU-UHFFFAOYSA-N 184.666 3.519 0 50 AHAA Cc1cc(C)c2ccc(Cl)cc2n1 38148210 ZUQZYIPMTITDFX-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Cc1ccc(C2=CCCCC2)cc1 1674682 YAOVYZVTIFLTSH-UHFFFAOYSA-N 172.271 3.952 0 50 AHAA C[C@@H]1CCC[C@@]1(C)c1ccccc1 71786476 OQWVSBQJVFKBCG-DGCLKSJQSA-N 174.287 3.764 0 50 AHAA CCC(CC)c1cc(F)ccc1F 146654190 SKZJABFMGRBNJW-UHFFFAOYSA-N 184.229 3.868 0 50 AHAA c1ccc2sc(C3CCC3)nc2c1 66324320 SDVSGZYYDRMSJJ-UHFFFAOYSA-N 189.283 3.564 0 50 AHAA Cc1ccc(Cl)c(C(F)(F)F)c1 2243599 CMXLWMLABMJODV-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA CC(C)(C)c1cc(Cl)ccc1F 144655702 AFJMREJLTSVHIS-UHFFFAOYSA-N 186.657 3.777 0 50 AHAA Fc1c(Cl)cccc1C1CCC1 669379219 AIINQVRBKZVQQM-UHFFFAOYSA-N 184.641 3.747 0 50 AHAA C=Cc1ccc(-c2ccccc2)cc1 1688878 HDBWAWNLGGMZRQ-UHFFFAOYSA-N 180.250 3.997 0 50 AHAA in-vitro CCCCCC12CCC(O)(CC1)CC2 2471450 GXILFILMRJBMSD-UHFFFAOYSA-N 196.334 3.652 0 50 AHAA N#[N+]c1ccc(Nc2ccccc2)cc1 3954158 BIHDOXAXFMXYDF-UHFFFAOYSA-N 196.233 3.915 0 50 AHAA in-vitro c1ccc(-n2ccc3ccccc32)cc1 3083155 YBFCBQMICVOSRW-UHFFFAOYSA-N 193.249 3.631 0 50 AHAA CC(C)c1ccc(F)c(Cl)c1 75838897 PKJUHJHUTCAWSZ-UHFFFAOYSA-N 172.630 3.603 0 50 AHAA Clc1ccc2c(Cl)ccnc2c1 119471 HXEWMTXDBOQQKO-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA biogenic,in-vitro CC12CC3CC(C1)CC(C)(C3)C2 54962211 CWNOIUTVJRWADX-UHFFFAOYSA-N 164.292 3.613 0 50 AHAA in-vitro Cc1ccc(S)c(C(C)(C)C)c1 113601327 RSYJWXONDDMEST-UHFFFAOYSA-N 180.316 3.581 0 50 AHAA CCCCC[C@H](O)/C=C/C(C)(C)C 3132866 YGHBZKOPXCIYSG-USKTWTLRSA-N 184.323 3.530 0 50 AHAA CC(C)(C)c1ccc(F)c(Cl)c1 114037369 OQACSASKMDKOEA-UHFFFAOYSA-N 186.657 3.777 0 50 AHAA CCCCC[C@@H](C)CC 1602830 SEEOMASXHIJCDV-VIFPVBQESA-N 128.259 3.613 0 50 AHAA in-vitro CC(C)c1cccc(C(C)C)c1O 968303 OLBCVFGFOZPWHH-UHFFFAOYSA-N 178.275 3.639 0 50 AHAA fda CC(=O)CC(C)(C)C1CCCCC1 50934988 OAFJAALOFJVHMK-UHFFFAOYSA-N 182.307 3.572 0 50 AHAA CCN(CC)C(C)(C)CC(C)(C)C 2564785 FLAJMNUEEZPQCV-UHFFFAOYSA-N 185.355 3.543 0 50 AHAA C1=C[C@@]23CCCC[C@@]2(C=C1)CCC3 101047358 PLSCXTPOROOUAJ-STQMWFEESA-N 174.287 3.843 0 50 AHAA Cc1ccc(C(C)(C)C)cc1C 2390942 QRPPSTNABSMSCS-UHFFFAOYSA-N 162.276 3.601 0 50 AHAA C[C@]12CC=CC[C@@]1(C)CCCC2 71785760 ATKLFVAVYAUFOG-TXEJJXNPSA-N 164.292 3.923 0 50 AHAA OC(C1CCCCC1)C1CCCCC1 1689945 DEFUSPNGFCCTEU-UHFFFAOYSA-N 196.334 3.508 0 50 AHAA in-vitro CCC(C)(C)Nc1ccc(Cl)cc1 526058835 BDAKGUIJZLJJMM-UHFFFAOYSA-N 197.709 3.941 0 50 AHAA CCC[C@H](C)N[C@@H]1CCC[C@@H](C)[C@H]1C 238855109 QMPGOTADMWFLFP-YVECIDJPSA-N 197.366 3.589 0 50 AHAA Clc1ccc(SCC2CC2)cc1 204392896 UYEAAVHXIHNNNH-UHFFFAOYSA-N 198.718 3.842 0 50 AHAA C[C@@H]1C=CC[C@]23C=C[C@]12CCCC3 257358370 TUPWZUFFKJELOE-JHJVBQTASA-N 174.287 3.699 0 50 AHAA C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](Cl)(C3)C2 100231532 PXDRFQZLDWZHPX-CDECOKDKSA-N 198.737 3.974 0 50 AHAA in-vitro CC1=C[C@H]2[C@H]3C=C[C@@H](c4ccccc43)[C@H]12 253592440 WBOCXLAEZXUHRP-AJNGGQMLSA-N 194.277 3.630 0 50 AHAA CC1(C)CCC=C1[Si](C)(C)C 169827519 MNAKHBWHDQOSPX-UHFFFAOYSA-N 168.356 3.610 0 50 AHAA Cc1ccc(C)c(SC(C)C)c1 96024719 VBQQSEUKUSVPBL-UHFFFAOYSA-N 180.316 3.804 0 50 AHAA c1ccc2c(c1)CCc1ccccc1N2 1470731 ZSMRRZONCYIFNB-UHFFFAOYSA-N 195.265 3.529 0 50 AHAA in-vivo Fc1ccc(-c2ccc(F)cc2)cc1 404361 PZDAAZQDQJGXSW-UHFFFAOYSA-N 190.192 3.632 0 50 AHAA in-vitro Clc1ccc2ccncc2c1Cl 16124161 MYYHZQIWSAUHJB-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro Cc1cc(S)c(Cl)cc1Cl 2584568 SHBIPXMJAAVLGL-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA Fc1ccc(Cl)cc1C1CCC1 669380232 JZXYHJIHGBKVDD-UHFFFAOYSA-N 184.641 3.747 0 50 AHAA Cc1csc2ccc(Cl)cc12 162004 UWDQVEPXORTQFO-UHFFFAOYSA-N 182.675 3.863 0 50 AHAA in-vitro Cc1c(C)c(C)c(C)c(C)c1C 1672878 YUWFEBAXEOLKSG-UHFFFAOYSA-N 162.276 3.537 0 50 AHAA in-vitro Cc1ccccc1Cc1ccccc1C 78206064 ZZFUVPDOJGQTKI-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA in-vitro CCCCCc1ccc(C(C)=O)cc1 1697731 KBKGPMDADJLBEM-UHFFFAOYSA-N 190.286 3.622 0 50 AHAA in-vitro COc1ccc(C2=CCCCC2)cc1 1708376 UQWCOLCOFGGALX-UHFFFAOYSA-N 188.270 3.653 0 50 AHAA in-vitro CC(C)CC(=O)c1cccc(Cl)c1 36179736 YEWVALCFNNINPK-UHFFFAOYSA-N 196.677 3.569 0 50 AHAA COc1ccccc1[C@H]1C=CCCC1 2173792 LWSWLFKPLPVFBO-NSHDSACASA-N 188.270 3.519 0 50 AHAA CCCCC(=O)c1ccc(Cl)cc1 1707965 XMUGWCSIQUJOFA-UHFFFAOYSA-N 196.677 3.713 0 50 AHAA in-vitro C1=CCCCCCCCC1 1691774 UCIYGNATMHQYCT-UHFFFAOYSA-N 138.254 3.677 0 50 AHAA Cc1ccc(C(F)(F)F)c(Cl)c1 2556409 OHDYNLHQHOFWGR-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA in-vitro CCCCCCc1csc(C=O)c1 95830640 XZSDWKHOEIKBDB-UHFFFAOYSA-N 196.315 3.683 0 50 AHAA in-vitro C1CCC([C@@H]2CCCSC2)CC1 22015961 PPUJJIBLCWDZDN-LLVKDONJSA-N 184.348 3.710 0 50 AHAA CC1=CC(C)=C[C@]2(C)C[C@@H]2C(C)=C1 254705610 DOSXFOBGTRDGGU-CHWSQXEVSA-N 174.287 3.865 0 50 AHAA CC1(C)CCC=C(c2ccncc2)C1 725246032 PKDRDGLBFAMMOP-UHFFFAOYSA-N 187.286 3.675 0 50 AHAA Cc1cccc(C)c1-c1ccc(O)cc1 33427267 MAFZFBHMTZMCID-UHFFFAOYSA-N 198.265 3.676 0 50 AHAA CCC(C)(C)C1CCC(OC)CC1 2163958 AJULSUVNFQEPHC-UHFFFAOYSA-N 184.323 3.628 0 50 AHAA C1=C[C@H](c2ccccc2)CCCC1 3075454 ZFBUBYLVRDQACY-LBPRGKRZSA-N 172.271 3.900 0 50 AHAA Fc1cc(Cl)ccc1C1CCC1 113826764 HOKCSPAKBCEWLR-UHFFFAOYSA-N 184.641 3.747 0 50 AHAA Clc1cc(Cl)c2ncccc2c1 1722852 LAHRXLPRNCGSAB-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro c1coc(-c2ccc(-c3ccco3)[nH]2)c1 2519527 LVNCAKWMHAWCCM-UHFFFAOYSA-N 199.209 3.535 0 50 AHAA CC1=C(C)C2(C)C(C)=C(C)C12C 2036866 RVNQQZMIWZPGNA-UHFFFAOYSA-N 162.276 3.699 0 50 AHAA NC1CCCCCCCCCCC1 3860297 HBGGBCVEFUPUNY-UHFFFAOYSA-N 183.339 3.618 0 50 AHAA CCCC[C@H](CC)C[C@H]1CCCCN1 15442175 JLEAVHHJWCJOCO-QWHCGFSZSA-N 197.366 3.735 0 50 AHAA CCCCC[C@@]1(C)CCC(C)(C)[C@H]1O 1857787702 VEJWTFLUHCZQDG-YPMHNXCESA-N 198.350 3.754 0 50 AHAA CCCCC(CCCC)C(C)=O 1598175 JTBWYOMMEUSFLO-UHFFFAOYSA-N 170.296 3.572 0 50 AHAA in-vitro CCC(C)(C)[C@H]1CC=CCC1 2162338 QHNHBWFHTRVZPZ-JTQLQIEISA-N 152.281 3.779 0 50 AHAA Cc1nc2ccc3ccccc3c2s1 155600 OCRIUIGNOKGMOR-UHFFFAOYSA-N 199.278 3.758 0 50 AHAA CCO[C@H](C)[C@H]1[C@]2(C)CCCC[C@]12C 253386833 YFVNZQFNMOENJU-LPWJVIDDSA-N 196.334 3.628 0 50 AHAA C=C(c1ccccc1)c1ccccc1 1688163 ZMYIIHDQURVDRB-UHFFFAOYSA-N 180.250 3.748 0 50 AHAA COc1ccc2ccccc2c1Cl 35822655 RPURXCRKUMBNJK-UHFFFAOYSA-N 192.645 3.502 0 50 AHAA COc1ccccc1[C@@H]1C=CCCC1 2173790 LWSWLFKPLPVFBO-LLVKDONJSA-N 188.270 3.519 0 50 AHAA Cc1c(C)c(C)c(Cl)c(C)c1C 3123623 GWKDRPNLSOEGRT-UHFFFAOYSA-N 182.694 3.882 0 50 AHAA c1ccc2c3c(ccc2c1)CCCC3 1758806 UXNCDAQNSQBHEN-UHFFFAOYSA-N 182.266 3.719 0 50 AHAA CCCC(C)(C)Nc1ccc(F)cc1 526058839 ILJTYSQGKHXPJR-UHFFFAOYSA-N 195.281 3.816 0 50 AHAA Cc1ccc(-c2cc(C)c(C)cn2)cc1 1239479367 ZXHGRQDLBQZPAP-UHFFFAOYSA-N 197.281 3.674 0 50 AHAA CC(C)Sc1ccc(Cl)cc1 33835179 ZWKPKISWPZWKLB-UHFFFAOYSA-N 186.707 3.841 0 50 AHAA CC(C)(C)OCc1ccc(Cl)cc1 79929931 GUGDVZNGVZOFGA-UHFFFAOYSA-N 198.693 3.655 0 50 AHAA C1=CC[C@]23CCCC[C@]2(C1)CSC3 100991026 LPZHLGIDTACMCQ-VXGBXAGGSA-N 194.343 3.630 0 50 AHAA C1=C[C@@H](c2ccccc2)CCCC1 3075453 ZFBUBYLVRDQACY-GFCCVEGCSA-N 172.271 3.900 0 50 AHAA Clc1cccc2nccc(Cl)c12 1734732 SNZMBGPVGUVXRP-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA CCCCC(C)(C)CC 2564085 BVAKDOXCVSMKHE-UHFFFAOYSA-N 128.259 3.613 0 50 AHAA in-vitro CCC[C@@H](C)C[C@@H](C)CC 72099237 VRHRGVJOUHJULC-VHSXEESVSA-N 142.286 3.859 0 50 AHAA in-vitro CC[C@H]1C([Si](C)(C)C)=CC[C@@H]1C 169829358 FEHSUWMODDIJKO-VHSXEESVSA-N 182.383 3.856 0 50 AHAA Cc1cc(C)cc(C(C)(C)C)c1 1712653 FZSPYHREEHYLCB-UHFFFAOYSA-N 162.276 3.601 0 50 AHAA Fc1ccc(Cl)c(F)c1C(F)F 66323203 GCPQAOPMSUCXSO-UHFFFAOYSA-N 198.546 3.556 0 50 AHAA CCCc1ccc(C(F)(F)F)cc1 59302226 OKXWTILSPGNEBA-UHFFFAOYSA-N 188.192 3.658 0 50 AHAA CC[Si](CC)(CC)C(F)(F)F 169806106 ZHSKFONQCREGOG-UHFFFAOYSA-N 184.277 3.596 0 50 AHAA in-vitro CCCCOc1cccc(Cl)c1 59784760 YWHVUFQZZLLMSR-UHFFFAOYSA-N 184.666 3.519 0 50 AHAA Fc1ccc(Cl)c2ccccc12 86485938 LVFMFXXIVHBEDF-UHFFFAOYSA-N 180.609 3.632 0 50 AHAA c1ccc(C2SCCCS2)cc1 393243 GXKPARDRBFURON-UHFFFAOYSA-N 196.340 3.555 0 50 AHAA CC[C@H](N[C@H]1CCCC[C@H]1C)C(C)C 238854031 MELKCMUIPDDVQW-AGIUHOORSA-N 197.366 3.589 0 50 AHAA CCC[C@H](C)C[C@@H](C)CC 72099238 VRHRGVJOUHJULC-UWVGGRQHSA-N 142.286 3.859 0 50 AHAA in-vitro CC(C)P(C(C)C)C1C=CC=C1 135937511 YUOOQBVHTZTXCN-UHFFFAOYSA-N 182.247 3.780 0 50 AHAA Clc1cccc2sccc12 89195313 YGYUMNQONHLLNC-UHFFFAOYSA-N 168.648 3.555 0 50 AHAA CC1=CC=C[C@]23C=C[C@@]12CCCC3 101047431 PUWVMJMRPWLAGZ-OLZOCXBDSA-N 172.271 3.619 0 50 AHAA C/C=C/CSc1ccccc1C 2165434 OWLXBWGXBBZSLQ-ONEGZZNKSA-N 178.300 3.663 0 50 AHAA Cc1ccccc1-c1ccccc1 1680848 ALLIZEAXNXSFGD-UHFFFAOYSA-N 168.239 3.662 0 50 AHAA CC[C@H](C)[C@H](C)N[C@H]1CCCC[C@H]1C 238853103 IKGBTZCFPXXLIW-RNJOBUHISA-N 197.366 3.589 0 50 AHAA CCCCCCc1ccccc1O 31623032 ABMULKFGWTYIIK-UHFFFAOYSA-N 178.275 3.515 0 50 AHAA CCCCC[C@]1(C)CCC(C)(C)C1=O 5820949 PUKWIVZFEZFVAT-CYBMUJFWSA-N 196.334 3.962 0 50 AHAA CCC(=O)c1ccc([C@H](C)CC)cc1 2576203 VWABVQRCRFXTAT-SNVBAGLBSA-N 190.286 3.793 0 50 AHAA in-vitro Cc1cc2c(C)nc3ccccc3c2o1 274923 ZFOCMWZKYXXLBD-UHFFFAOYSA-N 197.237 3.598 0 50 AHAA biogenic C1C[C@H]2CCC[C@@H]3CC[C@H](C1)[C@@H]23 299754673 FZDZWLDRELLWNN-HUVAQWKNSA-N 164.292 3.613 0 50 AHAA C[C@@H]1C=CC[C@@]23C=C[C@]12CCCC3 257358369 TUPWZUFFKJELOE-FRRDWIJNSA-N 174.287 3.699 0 50 AHAA CNC1CCCCCCCCCCC1 4782889 DPKGRPBHAYLZKC-UHFFFAOYSA-N 197.366 3.879 0 50 AHAA Cc1c(S)cc(Cl)cc1Cl 231270519 NZYVWDNAVCPIBL-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA c1ccc2c(c1)oc1ccccc12 3861058 TXCDCPKCNAJMEE-UHFFFAOYSA-N 168.195 3.586 0 50 AHAA biogenic,in-vitro CC1=CC[C@]23C=C[C@]2(CCCC3)C1 71785751 WESISSVEUIEEDI-CHWSQXEVSA-N 174.287 3.843 0 50 AHAA CCC[C@@H](C)C[C@H](C)CC 2564066 VRHRGVJOUHJULC-NXEZZACHSA-N 142.286 3.859 0 50 AHAA in-vitro CCCC[C@@H](CC)CC[C@@H](O)CC 1655699 ZFVYZHDDIOBINE-NEPJUHHUSA-N 186.339 3.754 0 50 AHAA in-vitro FC(F)c1cccc(Cl)c1Cl 112731853 BJKFJTBURVTRAE-UHFFFAOYSA-N 197.011 3.931 0 50 AHAA CCCCOc1cc(C)cc(Cl)c1 261493852 KSCNOVZQKYRRFT-UHFFFAOYSA-N 198.693 3.827 0 50 AHAA CCCCc1cc2ccccc2o1 2141025 OVJKFJDEVKABNF-UHFFFAOYSA-N 174.243 3.775 0 50 AHAA in-vitro CC(C)C(=O)c1cccc2ccccc12 39203327 DIANJNDWLUCSDF-UHFFFAOYSA-N 198.265 3.679 0 50 AHAA C/C(=C/C(C)C)c1ccccc1 71782929 ORWUYEJTGRNCKK-LUAWRHEFSA-N 160.260 3.746 0 50 AHAA c1cc2c3c(cccc3c1)CSC2 1721897 PIUJLKSYKOKWMI-UHFFFAOYSA-N 186.279 3.587 0 50 AHAA O=C(O)C1=CCCCCCCCCC1 254408414 VIOUXKOATDSRRK-UHFFFAOYSA-N 196.290 3.522 0 50 AHAA in-vitro C1=Cc2ccccc2Cc2ccccc21 1847609 QPJORFLSOJAUNL-UHFFFAOYSA-N 192.261 3.761 0 50 AHAA in-vitro Clc1ccc2ccsc2c1 89195397 APAMKXUATGRDBB-UHFFFAOYSA-N 168.648 3.555 0 50 AHAA C[C]1[CH][C](C)[C]2[C]1C[C@H]1C[C@H]2C1(C)C 104305698 WIIYQSIFOBKVQM-CMPLNLGQSA-N 187.306 3.608 0 50 AHAA CCCC1(CCC)CCC(=O)CC1 2562370 RPZMJERYWZOQJX-UHFFFAOYSA-N 182.307 3.716 0 50 AHAA Cc1ccccc1/C=C/c1ccncc1 169429696 WVDCCQYDLFTGGH-VOTSOKGWSA-N 195.265 3.560 0 50 AHAA CC(C)(Cl)CCC(C)(C)Cl 1600593 HSTAGCWQAIXJQM-UHFFFAOYSA-N 183.122 3.801 0 50 AHAA in-vitro Cc1[nH]c2ccc3ccccc3c2c1C 21982742 JLIDRDJNLAWIKT-UHFFFAOYSA-N 195.265 3.938 0 50 AHAA Clc1ccc2cccnc2c1Cl 38537521 BQNIWGUGRICGFJ-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCCCCCC(=O)c1ccccc1 1995239 UXMQORVHJMUQFD-UHFFFAOYSA-N 190.286 3.840 0 50 AHAA in-vitro C1CC[C@@H]2C(=C3[C@@H]4CCCC[C@@H]34)[C@H]2C1 100993740 PGJOOQCXPNHXDI-HUVAQWKNSA-N 188.314 3.923 0 50 AHAA Clc1cccc(SCC2CC2)c1 261494252 STXJNALCDRRCST-UHFFFAOYSA-N 198.718 3.842 0 50 AHAA C=Cc1ccc(C(C)(C)C)cc1 2039279 QEDJMOONZLUIMC-UHFFFAOYSA-N 160.260 3.627 0 50 AHAA in-vitro CC(=O)CCC1=C(C)CCCC1(C)C 2565574 QJJDNZGPQDGNDX-UHFFFAOYSA-N 194.318 3.882 0 50 AHAA endogenous,in-man CC(C)(C)C1=CCCCC1 57988182 GQBKAYONUCKYKT-UHFFFAOYSA-N 138.254 3.533 0 50 AHAA CC1=C(C)C=CC(C)=C(C)C=C1 71785759 ACZMPCLZOUDWJX-UHFFFAOYSA-N 160.260 3.785 0 50 AHAA C=Cc1c(Cl)cccc1Cl 404353 YJCVRMIJBXTMNR-UHFFFAOYSA-N 173.042 3.636 0 50 AHAA in-vitro ClC(Cl)(Cl)c1ccccc1 1653138 XEMRAKSQROQPBR-UHFFFAOYSA-N 195.476 3.513 0 50 AHAA in-vitro c1ccc2c(c1)CCC1=C2CCCC1 1711500 JPCYKCYTZCMDDD-UHFFFAOYSA-N 184.282 3.960 0 50 AHAA Fc1ccccc1Nc1ccccc1 2243136 VMEVTYCKTNNHIV-UHFFFAOYSA-N 187.217 3.569 0 50 AHAA in-vitro C1=C[C@@H]([C@@H]2C=CCCC2)CCC1 71785530 HFROTUORNFZKSE-VXGBXAGGSA-N 162.276 3.699 0 50 AHAA C=Cc1ccc(-c2cccnc2C)cc1 725241408 PXIWFYPEOIFENZ-UHFFFAOYSA-N 195.265 3.700 0 50 AHAA COc1ccc(C2CCCCC2)cc1 1693411 YJJPDZNZPQKZGC-UHFFFAOYSA-N 190.286 3.743 0 50 AHAA Cc1cccc(Cc2ccccc2C)c1 95934861 WUCBDTNUSSWFNZ-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA in-vitro FC(F)c1ccc(C(F)F)cc1 2379325 VWKMZVCSRVFUGW-UHFFFAOYSA-N 178.128 3.562 0 50 AHAA in-vitro C1=Cc2ccccc2Nc2ccccc21 1036792 LCGTWRLJTMHIQZ-UHFFFAOYSA-N 193.249 3.914 0 50 AHAA in-vitro CCCCN(CCCC)CCCC 1675345 IMFACGCPASFAPR-UHFFFAOYSA-N 185.355 3.689 0 50 AHAA in-vitro Cc1ccc(-c2ccc(C)cc2)cc1 8444949 RZTDESRVPFKCBH-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro c1ccc2c(c1)Nc1ccccc1S2 100009616 WJFKNYWRSNBZNX-UHFFFAOYSA-N 199.278 3.895 0 50 AHAA investigational CC1=CC(C)=C[C@@]2(C)C[C@@H]2C(C)=C1 254705611 DOSXFOBGTRDGGU-OLZOCXBDSA-N 174.287 3.865 0 50 AHAA CC[C@@H]1C[C@@H](CC)P1[C]1[CH][CH][CH][CH]1 100009727 JTEOORJNIYNXLT-GHMZBOCLSA-N 193.250 3.792 0 50 AHAA CC[C@@H](C)SCc1ccccc1 95147710 GUBFXXXZESLUIV-SNVBAGLBSA-N 180.316 3.718 0 50 AHAA C[Si](C)(C)CSc1ccccc1 170153466 UOQDIMYVQSHALM-UHFFFAOYSA-N 196.391 3.656 0 50 AHAA in-vitro CC(C)C(C)(C)Nc1ccc(F)cc1 526058837 CVAKBBIIFISBSR-UHFFFAOYSA-N 195.281 3.672 0 50 AHAA CC(C)c1ccc2ccccc2c1 1655712 TVYVQNHYIHAJTD-UHFFFAOYSA-N 170.255 3.963 0 50 AHAA CCCCC[C@]1(C)CCC(C)(C)[C@H]1O 1857787700 VEJWTFLUHCZQDG-DGCLKSJQSA-N 198.350 3.754 0 50 AHAA CC[C@H]1C[C@H](CC)P1[C]1[CH][CH][CH][CH]1 100009667 JTEOORJNIYNXLT-QWRGUYRKSA-N 193.250 3.792 0 50 AHAA CN(C1CCCCC1)C1CCCCC1 1720041 GSCCALZHGUWNJW-UHFFFAOYSA-N 195.350 3.584 0 50 AHAA Cc1cc(Cl)cc(Cl)c1S 36533094 GCHOVFPRKOSQCO-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA Cc1cc(S)cc(Cl)c1Cl 263625149 XEFXFNJAVBAVOJ-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA CCCCCCc1ccc(C=O)s1 43199410 VWCAHBARARIQLV-UHFFFAOYSA-N 196.315 3.683 0 50 AHAA in-vitro Cc1cc2cccc(C)c2nc1Cl 19721533 NVTHPPOUFJQHDY-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Cc1cccc(C)c1-c1ccccc1 111341176 BGXRAGCQZCSMOT-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro CC1=CC(C)=C[C@]2(C)C[C@H]2C(C)=C1 254705612 DOSXFOBGTRDGGU-QWHCGFSZSA-N 174.287 3.865 0 50 AHAA Cc1cccc(-c2cccc(C)c2)c1 1689951 GVEDOIATHPCYGS-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA Cc1ccc(Cc2ccc(C)cc2)cc1 49942698 HZAWPPRBCALFRN-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA in-vitro C1=CC[C@H](c2ccccc2)CC1 2037482 XWCWNUSFQVJNDI-LBPRGKRZSA-N 158.244 3.510 0 50 AHAA in-vitro CCCNc1cccc(C(C)C)c1 21515804 BSXFWWSEXZVIJI-UHFFFAOYSA-N 177.291 3.632 0 50 AHAA CC(C)(C)COc1cccc(Cl)c1 60309880 BIYRBZOSBHNURI-UHFFFAOYSA-N 198.693 3.765 0 50 AHAA Cc1ccc2ccc3c(c2c1)CC=C3 71787038 HTWFAAZXFVOPBB-UHFFFAOYSA-N 180.250 3.718 0 50 AHAA CC[C@@H](C)Sc1ccccc1 1712082 YKLUJQMOFAXHHI-SECBINFHSA-N 166.289 3.577 0 50 AHAA Cc1cc(Cl)cc(C(C)(C)C)c1 65337080 PGWGZYIVAPNUTH-UHFFFAOYSA-N 182.694 3.946 0 50 AHAA in-vitro Cc1c(Cl)ccc(Cl)c1Cl 394194 UZYYBZNZSSNYSA-UHFFFAOYSA-N 195.476 3.955 0 50 AHAA Cc1ccc(/C=C/c2ccccn2)cc1 15768251 HRBZKIXCQILVSA-MDZDMXLPSA-N 195.265 3.560 0 50 AHAA Cc1cc(Cl)cc(S)c1Cl 263623791 KSYHDNGCRSLDKL-UHFFFAOYSA-N 193.098 3.591 0 50 AHAA CC(C)c1ccc(C(C)C)cc1 1736679 SPPWGCYEYAMHDT-UHFFFAOYSA-N 162.276 3.933 0 50 AHAA Clc1cc(Cl)c2cccnc2c1 38537202 SOYGNPWMLQHOGD-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CC(C)c1ccccc1-n1cccc1 1519670 HWNVOWVFGGSCGG-UHFFFAOYSA-N 185.270 3.601 0 50 AHAA in-vitro Clc1cc2cccnc2cc1Cl 16677935 VOEBOQZMOGFLTJ-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCCC[C@H](CC)C[C@@H]1CCCCN1 15442172 JLEAVHHJWCJOCO-STQMWFEESA-N 197.366 3.735 0 50 AHAA Clc1ccc(SC2CC2)cc1 39309991 YZWUGIDGJVYFBH-UHFFFAOYSA-N 184.691 3.595 0 50 AHAA Oc1cccc(/C=C/c2ccccc2)c1 2566001 XBHJTSIYYWRJFQ-MDZDMXLPSA-N 196.249 3.563 0 50 AHAA in-vitro Cc1cc(Cl)cc(OCC(C)C)c1 261493767 IWDGQZLBHNFZAY-UHFFFAOYSA-N 198.693 3.683 0 50 AHAA C[Si](C)(C)[C@H]1CC2CCC1CC2 169828466 SSWJQACMWPBPLW-ILDUYXDCSA-N 182.383 3.905 0 50 AHAA CCC(C)(C)[C@@H]1CC=CCC1 2162337 QHNHBWFHTRVZPZ-SNVBAGLBSA-N 152.281 3.779 0 50 AHAA Cc1cc(C)cc(-c2ccccc2)c1 44404105 QUHIUAFQBFDMIQ-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro c1ccc2cc(-n3cccc3)ccc2c1 4677763 RZOKCPPMEHWLQH-UHFFFAOYSA-N 193.249 3.631 0 50 AHAA CC(C)(C)OCc1ccccc1Cl 200127984 YBHHVCGHCNVRJO-UHFFFAOYSA-N 198.693 3.655 0 50 AHAA C1CC[C@H]2C(=C3[C@@H]4CCCC[C@@H]34)[C@H]2C1 114638701 PGJOOQCXPNHXDI-KKOKHZNYSA-N 188.314 3.923 0 50 AHAA C[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 263584382 RHUNWKYRWMYYMP-XYPYZODXSA-N 194.318 3.572 0 50 AHAA CC(C)=CC/C(C)=C/N1CCCCC1 102315016 XIZIWDLCUJHWJK-ACCUITESSA-N 193.334 3.732 0 50 AHAA N#[N+]c1ccc2c(c1)Cc1ccccc1-2 4797499 DBHMTLFTDFKLRC-UHFFFAOYSA-N 193.229 3.742 0 50 AHAA Clc1ccc(C2CCCC2)cc1 75840536 XVNUHSLYUDNRPB-UHFFFAOYSA-N 180.678 3.998 0 50 AHAA Cc1ccc(Cc2ccccc2C)cc1 71787091 YSUXUWZNEAXNCX-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA in-vitro c1ccc(C2CCCCC2)cc1 1672037 IGARGHRYKHJQSM-UHFFFAOYSA-N 160.260 3.734 0 50 AHAA in-vitro CC=C1[C@H]2CC[C@H]1c1ccccc12 101037513 BQUSOZIIPPBKME-CHWSQXEVSA-N 170.255 3.608 0 50 AHAA CCCC/C=C\CCCC 72099247 UURSXESKOOOTOV-KTKRTIGZSA-N 140.270 3.923 0 50 AHAA in-vitro Clc1cccc2c(Cl)nccc12 1692678 IKLNCVLTIQMRDB-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA Clc1cccc2ccsc12 3199655 GKWIITWUDNYXMG-UHFFFAOYSA-N 168.648 3.555 0 50 AHAA Cc1cccc(Cl)c1C(F)(F)F 63361048 DRFZWZZCMLHZDO-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA CCCC[C@@H](C)CCC 2038773 DOGIHOCMZJUJNR-VIFPVBQESA-N 128.259 3.613 0 50 AHAA CC1=CCCC(C)(C)[C@@]12CC[C@@H](C)O2 1850503 GYUZHTWCNKINPY-DGCLKSJQSA-N 194.318 3.690 0 50 AHAA endogenous,in-man CC(C)(C)c1ccc(Cl)cc1 55161645 XRTANKYQJQXSFP-UHFFFAOYSA-N 168.667 3.638 0 50 AHAA CSC(C)(C)CC(C)(C)C 2141668 WEFWKNJJURMUEF-UHFFFAOYSA-N 160.326 3.564 0 50 AHAA CC(C)c1ccc(O)c(C(C)C)c1 2033144 KEUMBYCOWGLRBQ-UHFFFAOYSA-N 178.275 3.639 0 50 AHAA in-vitro Cc1ccc2nc(Cl)c(C)cc2c1 19721535 OVBZFZKRCZPILH-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Sc1ccccc1-c1ccccc1 4269985 UECUPGFJVNJNQA-UHFFFAOYSA-N 186.279 3.642 0 50 AHAA CC[C@H]1CCCCCCCCC1=O 45027654 LHFIUVYQEZZVQP-NSHDSACASA-N 182.307 3.716 0 50 AHAA CC1=CC([Si](C)(C)C)=CCC1 169828536 XOMJRDPXMOFUNY-UHFFFAOYSA-N 166.340 3.530 0 50 AHAA Fc1ccc(-c2cccs2)cc1 8764139 PURJRGMZIKXDMW-UHFFFAOYSA-N 178.231 3.554 0 50 AHAA CCCCCCc1ccccc1 1760823 LTEQMZWBSYACLV-UHFFFAOYSA-N 162.276 3.809 0 50 AHAA biogenic,in-vitro CC1=C[C@]23C=C[C@]2(C=C1)CCCC3 101047409 OWFRDTWTUCDKLJ-OLZOCXBDSA-N 172.271 3.619 0 50 AHAA C=Cc1ccc(OC(C)(C)C)cc1 2516976 GRFNSWBVXHLTCI-UHFFFAOYSA-N 176.259 3.507 0 50 AHAA CC[C@@H]1CCCCCCCCC1=O 45027653 LHFIUVYQEZZVQP-LLVKDONJSA-N 182.307 3.716 0 50 AHAA Cc1ccc(Oc2ccccc2)cc1 1736034 SSTNIXFHCIOCJI-UHFFFAOYSA-N 184.238 3.787 0 50 AHAA C[Si](C)(C)[C@@H]1CC2CCC1CC2 169828464 SSWJQACMWPBPLW-VQXHTEKXSA-N 182.383 3.905 0 50 AHAA CC1(C)c2ccccc2-c2ccccc21 1038917 ZHQNDEHZACHHTA-UHFFFAOYSA-N 194.277 3.993 0 50 AHAA in-vitro Cc1c(Cl)cccc1C(F)(F)F 66330469 FTRZFXRAAPUAQM-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA in-vitro ClC1(Cl)[C@H]2CCC=CCC[C@H]21 95892815 VBFIKNGERWOQMN-OCAPTIKFSA-N 191.101 3.537 0 50 AHAA CCC(CC)c1nc2ccccc2o1 1855250 RDAXMDUCABQPMT-UHFFFAOYSA-N 189.258 3.731 0 50 AHAA Cc1ccc(C)c(Cc2ccccc2)c1 66325005 LJBGURBFHJJQQU-UHFFFAOYSA-N 196.293 3.894 0 50 AHAA Cc1ccc2c(c1)Cc1ccccc1-2 1580786 RKJHJMAZNPASHY-UHFFFAOYSA-N 180.250 3.566 0 50 AHAA CC(=O)CC[C@@H]1C(C)=CCCC1(C)C 2010911 JHJCHCSUEGPIGE-GFCCVEGCSA-N 194.318 3.738 0 50 AHAA CC(C)c1cccc(C(C)C)c1 2041162 UNEATYXSUBPPKP-UHFFFAOYSA-N 162.276 3.933 0 50 AHAA endogenous,in-man CCC/C=C/CCCC 2166902 KPADFPAILITQBG-VQHVLOKHSA-N 126.243 3.533 0 50 AHAA CCC(CC)C(CC)CC 2564041 VBZCRMTUDYIWIH-UHFFFAOYSA-N 142.286 3.859 0 50 AHAA CCCNc1ccc(C(C)C)cc1 19912484 BCSSXBNFCNFXSD-UHFFFAOYSA-N 177.291 3.632 0 50 AHAA CC(=O)CC[C@H]1[C@@H](C)CCCC1(C)C 2507854 PQCDGQHNORPNBR-JQWIXIFHSA-N 196.334 3.818 0 50 AHAA CCCCc1ccc(-n2cccc2)cc1 4237712 VRCZCKZILHBDEY-UHFFFAOYSA-N 199.297 3.820 0 50 AHAA in-vitro Cc1ccc2nc(C)cc(Cl)c2c1 320757 USUAZNLPQSKHJH-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA CC(C)=C1[C@H]2C=C[C@H]1c1ccccc12 100244500 RRINDAPCHOTJQK-STQMWFEESA-N 182.266 3.774 0 50 AHAA COc1ccc2cc(Cl)ccc2c1 33605573 DFJBXCAVJOGNDS-UHFFFAOYSA-N 192.645 3.502 0 50 AHAA Cc1cccc2c1Cc1c(C)cccc1-2 3130625 IJGGQBIUSGOOCA-UHFFFAOYSA-N 194.277 3.875 0 50 AHAA CCc1cc(C)cc(C(C)(C)C)c1 1689942 URDKTSKLGNWKDB-UHFFFAOYSA-N 176.303 3.855 0 50 AHAA CCCC[C@@H](CC)C[C@H]1CCCCN1 15442174 JLEAVHHJWCJOCO-CHWSQXEVSA-N 197.366 3.735 0 50 AHAA CCCCC1CCCCC1 1586760 GGBJHURWWWLEQH-UHFFFAOYSA-N 140.270 3.757 0 50 AHAA endogenous,in-man Cc1cccc2c1Cc1ccccc1-2 1724367 GKEUODMJRFDLJY-UHFFFAOYSA-N 180.250 3.566 0 50 AHAA in-vitro CC[C@H](C)SCc1ccccc1 95147711 GUBFXXXZESLUIV-JTQLQIEISA-N 180.316 3.718 0 50 AHAA CSc1cccc(Cl)c1Cl 2511087 YSQBVIAGPLXQJH-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA Clc1cc(Cl)cc(Cl)c1 391973 XKEFYDZQGKAQCN-UHFFFAOYSA-N 181.449 3.647 0 50 AHAA in-vivo C1CCC([C@H]2CCCSC2)CC1 22015966 PPUJJIBLCWDZDN-NSHDSACASA-N 184.348 3.710 0 50 AHAA C=CC1=C[C@]2(C(C)C)C[C@H]2C1(C)C 101142308 CBUYDNFUDVRELE-WCQYABFASA-N 176.303 3.801 0 50 AHAA Clc1cccc2ccnc(Cl)c12 71482439 SPANHWVVFLSTMH-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCc1ccc2[nH]c3ccccc3c2c1 2509970 DJMRXHOKZAERIV-UHFFFAOYSA-N 195.265 3.884 0 50 AHAA CC(C)(C)c1cccc(C(C)(C)C)n1 1716337 UWKQJZCTQGMHKD-UHFFFAOYSA-N 191.318 3.677 0 50 AHAA CC[C@H](C)CCCC(C)C 2168667 ZALHPSXXQIPKTQ-JTQLQIEISA-N 142.286 3.859 0 50 AHAA CC1=CC[C@@]23C=C[C@@]2(CCCC3)C1 71785750 WESISSVEUIEEDI-STQMWFEESA-N 174.287 3.843 0 50 AHAA Clc1ccc2cccc(Cl)c2n1 39759 VAXOCTXTVIVOQE-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CC(C)=Cc1ccc(Cl)cc1 2162084 WRALWKVPQMAMTI-UHFFFAOYSA-N 166.651 3.763 0 50 AHAA CC1=C[C@@]23C=CC[C@]2(CCCC3)C1 104293697 VFFWSRFGGCENST-CHWSQXEVSA-N 174.287 3.843 0 50 AHAA CCCP(CCC)c1ccccc1 1606008 OSRKWUXYLYWDOH-UHFFFAOYSA-N 194.258 3.614 0 50 AHAA CC1=C[C@@]23C=CC[C@@]2(CCCC3)C1 104293690 VFFWSRFGGCENST-OLZOCXBDSA-N 174.287 3.843 0 50 AHAA C=C/C=C/C=C/CCCCC 2560655 JQQDKNVOSLONRS-JEGFTUTRSA-N 150.265 3.865 0 50 AHAA biogenic,in-vitro CCCCCCNc1ccccc1 1813957 OXHJCNSXYDSOFN-UHFFFAOYSA-N 177.291 3.679 0 50 AHAA CC1=C[C@@H]2[C@H]1[C@H]1C=C[C@H]2c2ccccc21 253592452 WBOCXLAEZXUHRP-ZQDZILKHSA-N 194.277 3.630 0 50 AHAA CC1(C)CCC=C(c2ccoc2)C1 725246375 XDUPGEZJORYSCB-UHFFFAOYSA-N 176.259 3.873 0 50 AHAA c1csc(-c2cc3ccccn3c2)c1 388868 JVEJVHMWMFXRDM-UHFFFAOYSA-N 199.278 3.668 0 50 AHAA C1=C/CCCCCCCC/1 57988190 UCIYGNATMHQYCT-OWOJBTEDSA-N 138.254 3.677 0 50 AHAA CC1=C(C)CC2=C(CC=CC2)C1 71782938 FWLOQFXAPUFMRT-UHFFFAOYSA-N 160.260 3.763 0 50 AHAA c1ccc(-c2cc3ccccn3c2)cc1 1023862 JMCYJDYOEWQZDE-UHFFFAOYSA-N 193.249 3.606 0 50 AHAA in-vitro CC(C)C[C@@H]1CCC[C@@H](CC(C)C)N1 149896246 UMEAZVHLJSCGNV-STQMWFEESA-N 197.366 3.589 0 50 AHAA CCCCCC(=O)[C@@H](C)CCC 2167280 PIUWBTOTJSRZPB-JTQLQIEISA-N 170.296 3.572 0 50 AHAA [C-]#[N+]c1ccccc1[C@H](C)CC 100000332 WQJPMLMEUPMPRO-SECBINFHSA-N 159.232 3.751 0 50 AHAA in-vitro Cc1cc(C)c2nccc(Cl)c2c1 2575232 OREYGYAAYFXMIZ-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro C=CC1=CC[C@@H](C(C)(C)C)CC1 71786919 BSWOCVZUNJOCPD-LLVKDONJSA-N 164.292 3.945 0 50 AHAA C1CCC(PC2CCCC2)C1 2562320 OKMVYXTWPPPSIM-UHFFFAOYSA-N 170.236 3.550 0 50 AHAA Cc1cc(Cl)cc(C)c1OC(C)C 39642465 SKEDPOIIPGNKGX-UHFFFAOYSA-N 198.693 3.744 0 50 AHAA CCc1ccc(C)c2ccc(C)c-2c1 968466 GXGJIOMUZAGVEH-UHFFFAOYSA-N 184.282 3.971 0 50 AHAA endogenous,in-man CSc1ccc(NC(C)(C)C)cc1 238417221 QJHFHLUKKMNWHK-UHFFFAOYSA-N 195.331 3.619 0 50 AHAA Cc1cccc(-c2ccccc2)c1C 2012236 HCAHMRPMYBVHGU-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro CCCc1cccc(CCC)c1 3107134 GWTBXGSNWKXTPX-UHFFFAOYSA-N 162.276 3.592 0 50 AHAA [C-]#[N+]c1ccccc1[C@@H](C)CC 100000333 WQJPMLMEUPMPRO-VIFPVBQESA-N 159.232 3.751 0 50 AHAA in-vitro C/C=C/C12CC3CC(CC(C3)C1)C2 63767556 KJONNQZAPZNSNI-NSCUHMNNSA-N 176.303 3.779 0 50 AHAA CC(C)(C)SCc1ccccc1 79129312 HDIIUAPZHHLGMR-UHFFFAOYSA-N 180.316 3.718 0 50 AHAA [C-]#[N+]c1cccc(Cl)c1Cl 95698204 PCVRZLUZDSRYDM-UHFFFAOYSA-N 172.014 3.544 0 50 AHAA in-vitro ClC1(Cl)[C@@H]2CCC=CCC[C@H]21 104281828 VBFIKNGERWOQMN-HTQZYQBOSA-N 191.101 3.537 0 50 AHAA Cc1ccc(-c2ccccc2C)cc1 78637493 SHMKKPZGLDISGT-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro CNc1cccc(C2CCCCC2)c1 259121872 GLCPSYYOOQLZRR-UHFFFAOYSA-N 189.302 3.776 0 50 AHAA C1=CC2(CCCCC2)c2ccccc2N1 504491563 FRCVGWHZRMIXNA-UHFFFAOYSA-N 199.297 3.828 0 50 AHAA c1ccc2c(c1)C1CC2c2ccccc21 71785924 YEMCWAQXCZYBBW-UHFFFAOYSA-N 192.261 3.668 0 50 AHAA CCCOc1ccc(C(C)(C)C)cc1 26892037 SESHYPWSAOBSOY-UHFFFAOYSA-N 192.302 3.773 0 50 AHAA c1ccc2c(c1)[C@H]1CC[C@H]2[C@@H]2CC[C@H]12 216350439 MHNIEDDUHWIPMI-SYQHCUMBSA-N 184.282 3.687 0 50 AHAA CC(=O)CC[C@H]1C(C)=CCCC1(C)C 2010910 JHJCHCSUEGPIGE-LBPRGKRZSA-N 194.318 3.738 0 50 AHAA endogenous,in-man Cc1cccc(C2=CCCCC2)c1 1674683 WDIJGRJAKSMZRV-UHFFFAOYSA-N 172.271 3.952 0 50 AHAA Fc1ccc2c(c1)oc1ccccc12 4798629 CBVHWGKANITCQP-UHFFFAOYSA-N 186.185 3.725 0 50 AHAA CCc1cccc(-c2ccccc2)c1 1674255 HUXKTWJQSHBZIV-UHFFFAOYSA-N 182.266 3.916 0 50 AHAA in-vitro CC(=O)c1ccccc1-c1ccccc1 2515950 XZWYAMYRMMMHKM-UHFFFAOYSA-N 196.249 3.556 0 50 AHAA Cc1ccc2c(c1)[nH]c1cc(C)ccc12 5747656 ABYRPCUQHCOXMX-UHFFFAOYSA-N 195.265 3.938 0 50 AHAA c1ccc(Sc2ccccc2)cc1 1679972 LTYMSROWYAPPGB-UHFFFAOYSA-N 186.279 3.838 0 50 AHAA in-vitro CCc1ccc2cc(CC)ccc2c1 2583617 CJJFFBINNGWEBO-UHFFFAOYSA-N 184.282 3.965 0 50 AHAA CNc1ccc(Oc2ccccc2)cc1 15446555 QQSPSNFFTXUJOU-UHFFFAOYSA-N 199.253 3.521 0 50 AHAA CCCCCC(O)CCCCC 1605992 YBIXBBGRHOUVBB-UHFFFAOYSA-N 172.312 3.508 0 50 AHAA in-vitro CC1=C[C@]23C=C[C@@]2(C=C1)CCCC3 71785762 OWFRDTWTUCDKLJ-STQMWFEESA-N 172.271 3.619 0 50 AHAA Cc1ccc(C)c(-c2ccccc2O)c1 60159487 JYTQBTDWTJXTSS-UHFFFAOYSA-N 198.265 3.676 0 50 AHAA C1=C[C@]23CCCC[C@]2(CC1)CC3 104282285 VFZCWMZBYVJJNC-VXGBXAGGSA-N 162.276 3.677 0 50 AHAA FC(F)c1cccc(C(F)(F)F)c1 66323376 AERRYTMKZDHTNF-UHFFFAOYSA-N 196.118 3.643 0 50 AHAA in-vitro Cc1cc(Cl)c(C)cc1Cl 404355 UTGSRNVBAFCOEU-UHFFFAOYSA-N 175.058 3.610 0 50 AHAA in-vitro O=C1CCCCCCCCCCC1 3860296 SXVPOSFURRDKBO-UHFFFAOYSA-N 182.307 3.860 0 50 AHAA endogenous,in-man CC(C)c1ccccc1Br 2029638 LECYCYNAEJDSIL-UHFFFAOYSA-N 199.091 3.573 0 50 AHAA in-vitro Cc1cccc(Oc2ccccc2)c1 2025594 UDONPJKEOAWFGI-UHFFFAOYSA-N 184.238 3.787 0 50 AHAA Clc1ccc2nccc(Cl)c2c1 529910 JZGUMSTXLPEMFW-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro Cc1ccc(C2CCCC2)cc1 57606821 DXLNQBADBSYAHT-UHFFFAOYSA-N 160.260 3.653 0 50 AHAA in-vitro CC(C)=C/C=C/c1ccccc1 3075451 ZVNDSQGHZLPKQV-UXBLZVDNSA-N 158.244 3.666 0 50 AHAA CCCCCc1cccc(F)c1 91301297 WZCMASGAHPDHIG-UHFFFAOYSA-N 166.239 3.558 0 50 AHAA FC(F)c1cc(Cl)cc(Cl)c1 112731864 ABRDTDWKKHSCDE-UHFFFAOYSA-N 197.011 3.931 0 50 AHAA C1=C[C@H]([C@H]2C=CCCC2)CCC1 71785528 HFROTUORNFZKSE-RYUDHWBXSA-N 162.276 3.699 0 50 AHAA CCC(=O)[C@H]1C[C@@H](C(C)C)CC=C1C 1589954 DZSVIVLGBJKQAP-RYUDHWBXSA-N 194.318 3.594 0 50 AHAA biogenic Fc1ccc(-c2ccccc2)c(F)c1 2584348 JVHAJKHGPDDEEU-UHFFFAOYSA-N 190.192 3.632 0 50 AHAA in-vitro CCC(CC)N[C@@H](C)c1ccccc1 2389437 LYNMSGXKHJLNMD-NSHDSACASA-N 191.318 3.526 0 50 AHAA Cc1cc(C)cc(-c2ccc(N)cc2)c1 38068904 YJGQKYQHGKDPBF-UHFFFAOYSA-N 197.281 3.553 0 50 AHAA in-vitro CC1=C[C@H]2CC[C@H]1c1ccccc12 101037172 GVAVPDJCGOZHKU-GHMZBOCLSA-N 170.255 3.608 0 50 AHAA Cc1cc(Cl)nc2c(C)cccc12 938865 UAKXMKQZURGJKF-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro CCCCCC1CCCC1 1702378 HPQURZRDYMUHJI-UHFFFAOYSA-N 140.270 3.757 0 50 AHAA biogenic,in-vitro C1CC[C@@H]2C(=C3[C@H]4CCCC[C@@H]34)[C@H]2C1 100993748 PGJOOQCXPNHXDI-FIQHERPVSA-N 188.314 3.923 0 50 AHAA O=C(O)C1CCCCCCCCCC1 394615 BHECNPOVJVTHKS-UHFFFAOYSA-N 198.306 3.602 0 50 AHAA in-vitro Cc1ccc(Cl)c2ccccc12 1565466 LQJHYFXSTUSHMQ-UHFFFAOYSA-N 176.646 3.802 0 50 AHAA [C-]#[N+]c1c(Cl)cccc1Cl 95698203 CLJHUVZJZKVHFQ-UHFFFAOYSA-N 172.014 3.544 0 50 AHAA in-vitro CC(=O)CC[C@H]1[C@H](C)CCCC1(C)C 6030824 PQCDGQHNORPNBR-PWSUYJOCSA-N 196.334 3.818 0 50 AHAA CC1=C[C@H]2[C@H]1[C@H]1C=C[C@H]2c2ccccc21 253592444 WBOCXLAEZXUHRP-BYNSBNAKSA-N 194.277 3.630 0 50 AHAA Cc1cccc(-c2ccccc2C)c1 1845981 UZQLBACCROFUKQ-UHFFFAOYSA-N 182.266 3.970 0 50 AHAA in-vitro CCCCCC[C@H]1CCCCC1=O 5820588 UVYQGAQIYBOCMD-NSHDSACASA-N 182.307 3.716 0 50 AHAA CC1=CC=C[C@@]23C=C[C@]12CCCC3 101047435 PUWVMJMRPWLAGZ-QWHCGFSZSA-N 172.271 3.619 0 50 AHAA c1ccc2c(c1)Oc1ccccc1O2 262400 NFBOHOGPQUYFRF-UHFFFAOYSA-N 184.194 3.585 0 50 AHAA in-vitro Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2 1076069 GEQCFTHAGHLACO-SNVBAGLBSA-N 189.302 3.693 0 50 AHAA C1=C2CCCCC2=CCCCC1 71785441 KJOKPIJWTVCBDI-UHFFFAOYSA-N 162.276 3.987 0 50 AHAA CCC(CC)c1ccccc1 1638530 PBWHJRFXUPLZDS-UHFFFAOYSA-N 148.249 3.590 0 50 AHAA biogenic,in-vitro ClC1(Cl)[C@H]2CCC=CCC[C@@H]21 71785531 VBFIKNGERWOQMN-YUMQZZPRSA-N 191.101 3.537 0 50 AHAA CCCCC[C@H](C)CC 2038774 SEEOMASXHIJCDV-SECBINFHSA-N 128.259 3.613 0 50 AHAA biogenic,in-vitro CC(C)(C)c1ccc2cnccc2c1 114532301 RQYSCFCTWZGMRU-UHFFFAOYSA-N 185.270 3.532 0 50 AHAA CC1c2ccccc2-c2ccccc21 1459890 ZVEJRZRAUYJYCO-UHFFFAOYSA-N 180.250 3.819 0 50 AHAA C[Si](C)(C)C1=CCCCCC1 169827698 MHUALYHCWLWJFD-UHFFFAOYSA-N 168.356 3.754 0 50 AHAA Fc1ccccc1Oc1ccccc1 2560299 PVFAQWWQJZQMBN-UHFFFAOYSA-N 188.201 3.618 0 50 AHAA CCCCc1ccc(C(=O)CC)cc1 19737278 HLYLZPUXULIVQP-UHFFFAOYSA-N 190.286 3.622 0 50 AHAA CC1=Nc2ccc(Cl)cc2C1(C)C 3957005 GSKATGIMEUGNJN-UHFFFAOYSA-N 193.677 3.724 0 50 AHAA in-vitro Fc1ccc(Nc2ccccc2)cc1 2244271 RBWCFTJQRDTIBX-UHFFFAOYSA-N 187.217 3.569 0 50 AHAA in-vitro CC1=C[C@@]23C=C[C@]2(C=C1)CCCC3 71785761 OWFRDTWTUCDKLJ-CHWSQXEVSA-N 172.271 3.619 0 50 AHAA CCCCCSc1cccc(N)c1 1601446 DVTPJWDTVVRYSA-UHFFFAOYSA-N 195.331 3.551 0 50 AHAA CCCCCCc1ccsc1 2512478 JEDHEMYZURJGRQ-UHFFFAOYSA-N 168.305 3.871 0 50 AHAA in-vitro CCCc1ccc(CCC)cc1 2037561 PHUANMGFAOCUOQ-UHFFFAOYSA-N 162.276 3.592 0 50 AHAA in-vitro COc1ccc(Cl)c2ccccc12 2510342 FKJJGFWMWLNSEG-UHFFFAOYSA-N 192.645 3.502 0 50 AHAA Clc1ccnc2c(Cl)cccc12 2571396 SDPCOMBBZFETLG-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro Cc1ccccc1Nc1ccccc1 34589521 JTMODJXOTWYBOZ-UHFFFAOYSA-N 183.254 3.739 0 50 AHAA CC(C)CCc1ccc(S)cc1 40571356 YZSLRTFZEUDLDQ-UHFFFAOYSA-N 180.316 3.564 0 50 AHAA C1=C(c2ccccc2)Cc2ccccc21 1607845 BSBXLZYWGGAVHD-UHFFFAOYSA-N 192.261 3.783 0 50 AHAA CC(C)c1cc(O)cc(C(C)C)c1 5761548 YYOQJBLGFMMRLJ-UHFFFAOYSA-N 178.275 3.639 0 50 AHAA Cc1ccc2cc(Cl)cc(C)c2n1 32099550 MVXUKVOJHFTFPP-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro CC(C)Sc1cccc(Cl)c1 39281428 IRFZMQFCTLYYHF-UHFFFAOYSA-N 186.707 3.841 0 50 AHAA C1=C\CCCCCCCC/1 57988186 UCIYGNATMHQYCT-UPHRSURJSA-N 138.254 3.677 0 50 AHAA Cc1cc(C2CCCCC2)ccc1O 1467748 YWCLFFKWGMUSPB-UHFFFAOYSA-N 190.286 3.748 0 50 AHAA Clc1cnc(Cl)c2ccccc12 2548208 HAOKHVBZPIURMZ-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCC(C)(C)c1cc2ccccc2[nH]1 204615558 XFESXIOSONIVKO-UHFFFAOYSA-N 187.286 3.856 0 50 AHAA CC[C@H](C)c1ccc([C@@H](N)CC)cc1 2732128 ZWAQCNBCIIPMGA-GWCFXTLKSA-N 191.318 3.610 0 50 AHAA Cc1cc(Cl)c(C)c(C)c1C 3121807 XBGOUJALJVZXEF-UHFFFAOYSA-N 168.667 3.574 0 50 AHAA Cc1ccc(Cc2ccccc2)cc1 1674257 SIYISNUJKMAQBV-UHFFFAOYSA-N 182.266 3.586 0 50 AHAA in-vitro Clc1ccc2nc(Cl)ccc2c1 2585381 LPDFGLZUUCLXGM-UHFFFAOYSA-N 198.052 3.542 0 50 AHAA in-vitro CCC[C@H](C)C[C@H](C)CC 72099239 VRHRGVJOUHJULC-ZJUUUORDSA-N 142.286 3.859 0 50 AHAA in-vitro Cc1ccc2scc(C)c2c1 2510249 UQJSHXYNNVEGMQ-UHFFFAOYSA-N 162.257 3.518 0 50 AHAA CC[C@H](C)c1ccc([C@H](N)CC)cc1 2732126 ZWAQCNBCIIPMGA-GXFFZTMASA-N 191.318 3.610 0 50 AHAA CCO[C@H](C)C1[C@]2(C)CCCC[C@@]12C 101036652 YFVNZQFNMOENJU-WXHSDQCUSA-N 196.334 3.628 0 50 AHAA Fc1ccc(C2CCC2)cc1Cl 224198233 NZUGYLLQKTVYKB-UHFFFAOYSA-N 184.641 3.747 0 50 AHAA Cc1ccc2cc(C)c(Cl)nc2c1 382908 VRCFMOSCDFQGJA-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro Cc1cccc(Nc2ccccc2)c1 2039769 TWPMMLHBHPYSMT-UHFFFAOYSA-N 183.254 3.739 0 50 AHAA in-vitro CCCCc1ccc2ccccc2n1 2173304 GMZLALYCWQSOQS-UHFFFAOYSA-N 185.270 3.577 0 50 AHAA Cc1cccc(C(F)(F)F)c1Cl 66330464 NJLAMXMEANIPBX-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA in-vitro CC[C@H](N[C@@H]1CCCC[C@H]1C)C(C)C 238854032 MELKCMUIPDDVQW-FRRDWIJNSA-N 197.366 3.589 0 50 AHAA CC1CCCCCCCC1 71785585 LFYYWGDFLAUSLV-UHFFFAOYSA-N 140.270 3.757 0 50 AHAA Cc1nc2c(ccc3ccccc32)s1 134498 OUXMJRMYZCEVKO-UHFFFAOYSA-N 199.278 3.758 0 50 AHAA in-vitro O=C1C[C@H]2CCCCCCC[C@@H](C1)C2 43763637 JZNIWTMEGLZEHZ-TXEJJXNPSA-N 194.318 3.716 0 50 AHAA CC(C)(C)P1CCC=CCC1 71769628 SEMABQMNYMZJFQ-UHFFFAOYSA-N 170.236 3.617 0 50 AHAA CCO[C@@H](C)[C@H]1[C@]2(C)CCCC[C@]12C 253386834 YFVNZQFNMOENJU-ZDEQEGDKSA-N 196.334 3.628 0 50 AHAA CC1(C)CCC=C(c2ccccn2)C1 725245057 FBXHGXYBVRCQKZ-UHFFFAOYSA-N 187.286 3.675 0 50 AHAA Cc1cccc2c1NC(C)(C)C[C@@H]2C 33947723 QCPHCTXGGHZXHS-JTQLQIEISA-N 189.302 3.693 0 50 AHAA in-vitro C1=CC[C@]23CCCC[C@@]2(C1)CSC3 5133978 LPZHLGIDTACMCQ-TXEJJXNPSA-N 194.343 3.630 0 50 AHAA CCCCCC[C@@H](O)CCCC 1606034 PCFOZHPCKQPZCN-NSHDSACASA-N 172.312 3.508 0 50 AHAA CCC(CC)N[C@H](C)c1ccccc1 5239987 LYNMSGXKHJLNMD-LLVKDONJSA-N 191.318 3.526 0 50 AHAA in-vitro Cc1cc(Cl)cc(C(F)(F)F)c1 67794493 ZZDQQODCOMDGAW-UHFFFAOYSA-N 194.583 3.667 0 50 AHAA CCn1c2ccccc2c2ccccc21 1690325 PLAZXGNBGZYJSA-UHFFFAOYSA-N 195.265 3.814 0 50 AHAA CC(C)c1ccc(Cl)cc1F 113079749 LNFBLPMQLGTYSB-UHFFFAOYSA-N 172.630 3.603 0 50 AHAA [C-]#[N+]c1ccc2c(c1)[nH]c1ccccc12 215974891 GVHHVRQOZDLNOF-UHFFFAOYSA-N 192.221 3.872 0 50 AHAA COc1cc(C)c(Cl)cc1C(C)C 398313 YNJGJMNRDOIOQS-UHFFFAOYSA-N 198.693 3.780 0 50 AHAA C1=CC[C@@H](c2ccccc2)CC1 2037481 XWCWNUSFQVJNDI-GFCCVEGCSA-N 158.244 3.510 0 50 AHAA in-vitro CC[C@@H](C)CCCC(C)C 1592368 ZALHPSXXQIPKTQ-SNVBAGLBSA-N 142.286 3.859 0 50 AHAA CSc1c(Cl)cccc1Cl 2511088 RRXLOEAZYVLTJP-UHFFFAOYSA-N 193.098 3.715 0 50 AHAA Cc1cc2cccc(C)c2cc1C 1575417 JBXULKRNHAQMAS-UHFFFAOYSA-N 170.255 3.765 0 50 AHAA in-man c1ccc(CCCc2ccccc2)cc1 1685159 VEAFKIYNHVBNIP-UHFFFAOYSA-N 196.293 3.862 0 50 AHAA endogenous,in-man Cc1ccc(Cl)c(Cl)c1Cl 398478 LHOGNQZQKDZOBP-UHFFFAOYSA-N 195.476 3.955 0 50 AHAA in-vitro CCCSc1ccccc1Cl 5837378 OZBYQKIAXXILTR-UHFFFAOYSA-N 186.707 3.842 0 50 AHAA CC(C)CC(=O)c1ccccc1Cl 36179731 KEWHTBBXJONIPM-UHFFFAOYSA-N 196.677 3.569 0 50 AHAA C[C@H]1[C@@H]2c3cccc4cccc(c34)[C@H]12 253591159 OTVNHVPGRNPJRQ-DCHINJLYSA-N 180.250 3.670 0 50 AHAA CC(C)CCSCCC(C)C 2034831 JWEWNTJADCWFRP-UHFFFAOYSA-N 174.353 3.812 0 50 AHAA CCC[C@H](C)N[C@@H]1CCC[C@H](C)[C@H]1C 238855107 QMPGOTADMWFLFP-WUHRBBMRSA-N 197.366 3.589 0 50 AHAA CCCCCC[C@@H](CO)CCCC 1640892 XMVBHZBLHNOQON-LBPRGKRZSA-N 186.339 3.756 0 50 AHAA endogenous,in-man Cc1ccc2c(c1)Cc1cc(C)ccc1-2 1600022 KRPHZIRPXLJJIZ-UHFFFAOYSA-N 194.277 3.875 0 50 AHAA in-vitro Cc1cccc(NC(C)(C)C(C)C)c1 257373302 UYDHLRPFUJRENV-UHFFFAOYSA-N 191.318 3.842 0 50 AHAA c1ccc(CC2CCCCC2)cc1 2037865 AHHIZGRCBJEBIX-UHFFFAOYSA-N 174.287 3.809 0 50 AHAA C=CC1=C[C@]2(C(C)C)C[C@@H]2C1(C)C 71786618 CBUYDNFUDVRELE-DGCLKSJQSA-N 176.303 3.801 0 50 AHAA Cc1cc(Cl)c2cccc(C)c2n1 320761 ILOAZUIOTZZIBK-UHFFFAOYSA-N 191.661 3.505 0 50 AHAA in-vitro FC(F)(F)c1cccc2ccccc12 2540448 GOBHSUAEQGWYBT-UHFFFAOYSA-N 196.171 3.859 0 50 AHAA in-vitro CCC(C)(C)c1cc(C)c(O)c(C)c1 3075551 AKIHZTRJDCMLGB-UHFFFAOYSA-N 192.302 3.697 0 50 AHAA C[C@@H]1CC[C@H]2CCCC[C@H]2C1 147010317 GREARFRXIFVLGB-MXWKQRLJSA-N 152.281 3.613 0 50 AHAA CC(C)c1ccc(Br)cc1 1627243 MOZHUOIQYVYEPN-UHFFFAOYSA-N 199.091 3.573 0 50 AHAA in-vitro Fc1cc(Cl)c(Cl)c(Cl)c1 59289217 DGWPPUWATNWMOW-UHFFFAOYSA-N 199.439 3.786 0 50 AHAA