smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CSc1cccc(-c2ccccc2)c1 34604520 PLVZFEDCBAPFKS-UHFFFAOYSA-N 200.306 4.076 0 40 BIAB Cc1cccc([C@H](O)c2ccc(C(C)C)cc2)c1 37532412 XHNMCGVATKCLNC-QGZVFWFLSA-N 240.346 4.200 0 40 BIAB O=C(O)c1cc(-c2ccccc2)c2ccccc2c1 39439480 BRIQVMVBEYRTPX-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CC1(C)C[C@]2(C)C[C@@H]1C[C@H]2c1ccccc1O 100769973 UGYSOVIDVBTDPO-RBOXIYTFSA-N 230.351 4.322 0 40 BIAB c1ccc2c(c1)C1[C@H]3[C@@H]4c5ccccc5[C@@H](C24)[C@H]13 104104922 MKSHBBWNSZNYCZ-YETLZGHKSA-N 230.310 4.008 0 40 BIAB Cc1ccc(C(C)(C)C[C@@](C)(N)CC(C)C)cc1 223764670 KMHZWGHDKCICJR-KRWDZBQOSA-N 247.426 4.426 0 40 BIAB CC1(C)[C@@H]2C[C@@H]1C[C@H]1C2=CCc2ccccc21 245240722 SBDXVJPBINELBA-APHBMKBZSA-N 224.347 4.319 0 40 BIAB CC(C)c1c[nH]c2cc(-c3ccccn3)ccc12 1888962000 GFWUDROHAAPFBV-UHFFFAOYSA-N 236.318 4.353 0 40 BIAB CCCCCC(=O)OC1CCC(C(C)C)CC1 1615212 KFWOYSPIXGRHQI-UHFFFAOYSA-N 240.387 4.325 0 40 BIAB Clc1ccccc1-c1ccc2[nH]ccc2c1 3817626 INEDHQBEXZCAPI-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB CC[C@@H](c1ccc(C)o1)c1cc(C)ccc1O 5468140 ROIGLSDWYGFXKW-GFCCVEGCSA-N 230.307 4.144 0 40 BIAB biogenic C1=CCC(C(C2=CC=CC2)C2=CC=CC2)=C1 98074329 UMFKMUODDYFPQA-UHFFFAOYSA-N 208.304 4.262 0 40 BIAB CC1(C)O[C@@H]2c3ccccc3[C@@]3(C)CC[C@@H]1C[C@@H]23 100742218 IKOLIGYNXYWECM-HVDRQEDPSA-N 242.362 4.224 0 40 BIAB Fc1ccc(-c2cc(-c3cccs3)no2)cc1 216666893 VJWYFBWDGIECEW-UHFFFAOYSA-N 245.278 4.209 0 40 BIAB Fc1ccc(CNc2ccccc2Cl)cc1 19942522 CVEIHFFBWNNUJV-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB Cc1c(C)c(C)c(C(=O)C(C)(C)C)c(C)c1C 36940148 OFHCDSZWNDYIPB-UHFFFAOYSA-N 232.367 4.458 0 40 BIAB CCCCCC(=O)c1cccc(C)c1C 95916807 VLDXDEMEFUEGAF-UHFFFAOYSA-N 204.313 4.066 0 40 BIAB CCCCOc1ccccc1[C@H](C)N[C@@H](C)CC 225159868 ZFKOFKNSFUULNQ-KBPBESRZSA-N 249.398 4.315 0 40 BIAB CCCC[C@H](CC)COC(=N)Nc1ccccc1 4705681 DLEBDJHILKQZMF-ZDUSSCGKSA-N 248.370 4.266 0 40 BIAB CC12C[C@@H]3C[C@H](C1)CC(c1ccc(O)cc1)(C3)C2 12603478 GWLXAUXBXRXKAV-ZPVISIIKSA-N 242.362 4.250 0 40 BIAB O=C(CCC1CCCC1)c1ccc(F)c(F)c1 34976625 CWNSQWFEUCYOBJ-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB O=C(c1ccc(-c2ccccc2)cc1)c1ccco1 35368587 HAAWFUBFMALZPG-UHFFFAOYSA-N 248.281 4.178 0 40 BIAB CC1=Nc2c(ccc3c2C(C)(C)C(C)=N3)C1(C)C 983311 MQGVMJNKQKNAAA-UHFFFAOYSA-N 240.350 4.454 0 40 BIAB Cc1cccc(-c2cc3ccccc3[nH]2)c1 1519023 FDMNCWSEDSYGND-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB Cc1cc(C)c(Cc2ccccc2)c(C)c1 1715601 WUOUGWUVWNZBIU-UHFFFAOYSA-N 210.320 4.203 0 40 BIAB CCCCC[C@@H](C)NCc1sccc1C 6651012 DSACYTXUPCJUEN-GFCCVEGCSA-N 225.401 4.115 0 40 BIAB CCc1ccc(NCc2cccc(F)c2)cc1 19955094 BWSJQBHJGAMYGK-UHFFFAOYSA-N 229.298 4.000 0 40 BIAB in-vitro C=C/C=C/CCCCCC(=O)OCCCC 22115212 IAJMFWMUVKHKLG-FNORWQNLSA-N 224.344 4.022 0 40 BIAB C=Cc1c(Cl)cc(Cl)cc1Cl 113563378 TXFONIGDXLPYOB-UHFFFAOYSA-N 207.487 4.290 0 40 BIAB CC(C)=CCC/C(C)=C\C(=O)OCCC(C)C 1843654 UYYJNVGFCCTXSK-KAMYIIQDSA-N 238.371 4.268 0 40 BIAB O=C(CCc1cccc(Cl)c1)C1CCCC1 2517262 WIWQKTYEGQBXTD-UHFFFAOYSA-N 236.742 4.032 0 40 BIAB CC(C)c1cccc2cc([C@@H](C)O)c(Cl)nc12 11727546 GKYGMJSXWHEHGX-SECBINFHSA-N 249.741 4.065 0 40 BIAB Fc1cccc(CNc2ccccc2Cl)c1 19942534 ZVPCHWGHTAGBBD-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CCCN(Cc1ccccc1)Cc1ccccc1 21988932 UUCKZASIGJZKDT-UHFFFAOYSA-N 239.362 4.099 0 40 BIAB CC[C@H](C)C(=O)c1ccc(Cl)c(Cl)c1 37377518 FQXAJPMDRHRVFS-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB C[C@@H](N)c1cccc(-c2cccc(Cl)c2)c1 44367334 WMALXQVUNPHXRD-SNVBAGLBSA-N 231.726 4.027 0 40 BIAB CCCCC(=O)c1cccc(Cl)c1Cl 86315021 ZVILRYREELYAFH-UHFFFAOYSA-N 231.122 4.366 0 40 BIAB Cc1cc(C(=O)CC(C)C)cc(C)c1Cl 95739483 XPWRYAWGPGXGMH-UHFFFAOYSA-N 224.731 4.186 0 40 BIAB COc1ccc(/C=C/c2ccccc2C)cc1 1000281 AFYNTLAMSUGEQO-JXMROGBWSA-N 224.303 4.174 0 40 BIAB Cc1ccc2nc(-c3ccccc3Cl)oc2c1 6523009 AMNTWRAMQCZJPH-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB CCCOc1ccc2c(c1)C(C)=CC(C)(C)N2 38843583 YVRQRTVYFHIYAE-UHFFFAOYSA-N 231.339 4.083 0 40 BIAB [C-]#[N+]c1ccc(-c2ccccc2[N+]#[C-])cc1 255189718 RPOPZNFMPKLDII-UHFFFAOYSA-N 204.232 4.455 0 40 BIAB CC[C@@H](Cl)C(=O)c1cccc(C(C)(C)C)c1 382673267 FRKRQQBXHUXDER-GFCCVEGCSA-N 238.758 4.184 0 40 BIAB ClC(Cl)=Cc1nc2ccccc2s1 86291 JZLMQOVEVLRRFX-UHFFFAOYSA-N 230.119 4.072 0 40 BIAB Cc1ccc(NCc2ccccc2F)cc1C 360558 SWYXEQBAKGYUGM-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Cc1ccc2c(c1)Oc1ccccc1S2 1730237 KULZSEHSBJKPDU-UHFFFAOYSA-N 214.289 4.252 0 40 BIAB c1ccc([C@@H]2CC[C@H]2c2ccccc2)cc1 2381590 AERGGMDNGDDGPI-HOTGVXAUSA-N 208.304 4.348 0 40 BIAB endogenous,in-man CSc1cccc(Nc2ccccc2)c1 5319705 NGTRZJDYCCOXBA-UHFFFAOYSA-N 215.321 4.152 0 40 BIAB Cc1cc(NCc2ccc(F)cc2)ccc1Cl 73631054 ZXLIQOFMLTYXKN-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccc2c(c1)C(C)(C)[C@@H](C)C2(C)C 84403421 PMJHCUHTUTVMDB-NSHDSACASA-N 202.341 4.200 0 40 BIAB c1ccc(-c2nc(C3CCC3)cs2)cc1 393671331 PRTVEUAFXDSKNH-UHFFFAOYSA-N 215.321 4.078 0 40 BIAB CCC(=O)c1ccc(-c2ccccc2)s1 480886 WHSCVUWMHJAJOB-UHFFFAOYSA-N 216.305 4.008 0 40 BIAB Cc1ccccc1C(=O)c1ccc2ccccc2c1 1599929 HGGDDLVVCMOUCP-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB Cc1ccc(-c2ccc(OC(F)F)cc2)cc1 2650294 DSTNCORKMCDXLR-UHFFFAOYSA-N 234.245 4.263 0 40 BIAB CSc1cc(/C=C\c2ccccc2)ccc1N 4984628 MFYSESRESRXWBF-FPLPWBNLSA-N 241.359 4.161 0 40 BIAB CCCC[C@H](CC)Oc1ccc(Cl)cc1N 8730357 WUWOWYSYQHLXEL-NSHDSACASA-N 241.762 4.270 0 40 BIAB Cc1ccc([C@@H](O)c2cccc(Cl)c2)cc1C 40241698 BHHHQWCGTKLRPP-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB CC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 100057283 OQIHEFMTIUJJET-KPWCQOOUSA-N 238.371 4.094 0 40 BIAB CCCCCC[C@@H](C)C(=O)Nc1ccccc1 2042948 WKGWCIVABWKKRS-CYBMUJFWSA-N 233.355 4.232 0 40 BIAB C=Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1 4520914 GBSLUFZHJQCOMV-UHFFFAOYSA-N 217.356 4.320 0 40 BIAB CCCCC(=O)c1ccc(CC(C)C)cc1 34597586 LYTGASAOAHKORG-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB CC(=O)[C@H](C)Sc1cc(Cl)ccc1Cl 35184941 IIMHMOLRGQJPEL-ZETCQYMHSA-N 249.162 4.063 0 40 BIAB Cc1cc(C(=O)c2ccccc2F)ccc1Cl 41144710 VLVWCWXFVWCZQO-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCc1ccc2oc(-c3ccccc3)nc2c1 62528638 VREZZWABVBIHEA-UHFFFAOYSA-N 223.275 4.057 0 40 BIAB Cc1ccc([C@H](O)c2cccc(C(C)C)c2)s1 95727980 YLVPLBGFIGUTAA-OAHLLOKOSA-N 246.375 4.262 0 40 BIAB CC(C)(C)C1CCC(O)(c2ccccc2)CC1 1612968 ZNRSAQUSEPSLQP-UHFFFAOYSA-N 232.367 4.111 0 40 BIAB CCCC[C@@H](CC)[C@H]1O[C@@H](C)CC(C)(C)O1 13563783 RNNZTHKVAQBLJZ-XQQFMLRXSA-N 228.376 4.133 0 40 BIAB Clc1cccc2c1ccn2Cc1ccccc1 39334252 CEVSDITYZCPHRU-UHFFFAOYSA-N 241.721 4.343 0 40 BIAB CC(C)c1ccc(-c2nc3ncccc3o2)cc1 73638990 KSCGAYJZEPRIDT-UHFFFAOYSA-N 238.290 4.013 0 40 BIAB Fc1ccc(CNc2ccccc2)cc1Cl 88040962 UAFCNTRZEPTKCM-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CC(C)CSc1ccccc1Br 95915306 QRAVGYAJPVYHCU-UHFFFAOYSA-N 245.185 4.197 0 40 BIAB CCCCCC(=O)c1ccccc1CC 95916908 KYUGBTPRLDSFQP-UHFFFAOYSA-N 204.313 4.012 0 40 BIAB CCCCOc1ccc([C@@H](C)NCC(C)C)cc1 225168602 TXZWIIMPCAJQEC-CQSZACIVSA-N 249.398 4.172 0 40 BIAB CCCCCC(=O)O[C@H](C)CCCCC 1684745 PPQPRIGCIRJGJH-GFCCVEGCSA-N 214.349 4.079 0 40 BIAB Cc1ccc2nc(-c3ccccc3F)sc2c1 45923422 SAFSFVGSZNBCKI-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB CC(=O)O[C@H](C)/C=C\C1=C(C)CCCC1(C)C 31331680 WODKSVNXBYBTQC-JLVNDZCYSA-N 236.355 4.021 0 40 BIAB CCSCc1ccc(Cl)c(Cl)c1 95740287 FOIFGUKONHCYOR-UHFFFAOYSA-N 221.152 4.247 0 40 BIAB c1ccc2[nH]c(-c3c[nH]c4ccccc34)cc2c1 392643 KWGGLCJWTVNIAO-UHFFFAOYSA-N 232.286 4.316 0 40 BIAB Cc1cc(C)cc(C(=O)CCc2ccccc2)c1 2516333 LEUDXBDQVFAKCH-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC(C)c1ccc(NCC(C)(C)C)cc1 41051097 RLZITPODSYCYPE-UHFFFAOYSA-N 205.345 4.268 0 40 BIAB CC(C)[C@@H]1CC[C@H](C)[C@@H](Cc2ccccc2)C1=O 3846068 ZUEWPKYPDLURNO-CWRNSKLLSA-N 244.378 4.117 0 40 BIAB biogenic CC(C)CC(=O)c1ccc(CC(C)C)cc1 36159777 HMYLKGVKVCFRKH-UHFFFAOYSA-N 218.340 4.114 0 40 BIAB Cc1cc(C)c2nc(-c3ccccc3C)[nH]c2c1 70462748 PLBCHFZLNHRCMR-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB CCCCC[C@@H](OC)c1ccc(S)cc1 72220242 DLGWDBLKGHDYKO-CYBMUJFWSA-N 224.369 4.243 0 40 BIAB C1=Cc2ccccc2/C1=C\c1ccccc1 104033192 SJWIOZSGMUJDFJ-QINSGFPZSA-N 204.272 4.254 0 40 BIAB CC[C@H](C)N[C@H](C)c1cccc(OCC(C)C)c1 225165811 ZGUFLFKKDYJOLA-UONOGXRCSA-N 249.398 4.171 0 40 BIAB CCC[C@@H](OC(=O)CC)c1ccc(Cl)cc1 1566539 IUDSOPQUQXCOGA-GFCCVEGCSA-N 240.730 4.134 0 40 BIAB CCCCCCC1CCC(OC(C)=O)CC1 1577481 OVRBCELCLADWAC-UHFFFAOYSA-N 226.360 4.079 0 40 BIAB C[C@@H]1CCC2=C(C1)c1ccc(O)cc1OC2(C)C 5763538 PHCFWLPTJLDXID-SNVBAGLBSA-N 244.334 4.137 0 40 BIAB CC(C)CC(=O)N[C@@H](C)c1ccc(C(C)C)cc1 40159967 UHEKEANHIDPZFJ-ZDUSSCGKSA-N 247.382 4.033 0 40 BIAB ClC1(Cl)[C@@H]2C[C@@H]3CC=CC[C@H](C3)C[C@H]21 71785612 FCRZEMDJEUJEDT-GWOFURMSSA-N 231.166 4.173 0 40 BIAB ClC(Cl)(Cl)[C@@H]1CC[C@H]2CCC[C@H]21 104050579 ALVRJPFFWYTSIS-BWZBUEFSSA-N 227.562 4.183 0 40 BIAB CCCC(CCC)C(=O)c1cc(F)cc(F)c1 165300284 UQAROSCWXAJVBS-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB Cc1ccc(C)c(Sc2ccc(N)cc2)c1 3331316 UWKDGHXHOROFIZ-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CC[C@@H](C)c1ccc([C@@H](N)c2cccs2)cc1 4218254 VBDAKYDKBDGKNF-IAQYHMDHSA-N 245.391 4.310 0 40 BIAB CC(=O)c1cc2c(cc1C)C(C)(C)CC[C@H]2C 8612715 IVCNLZBNXHUKOZ-SNVBAGLBSA-N 230.351 4.373 0 40 BIAB CC1(C)[C@H]2C[C@@H]3C(=CCc4ccccc43)[C@@H]1C2 68568911 SBDXVJPBINELBA-RCBQFDQVSA-N 224.347 4.319 0 40 BIAB CSc1ccc(CNc2ccc(C)cc2)cc1 360551 WTRDKFMBIJAZHH-UHFFFAOYSA-N 243.375 4.329 0 40 BIAB Fc1ccccc1-c1ncc(-c2ccccc2)o1 1580787 AUVBTYHBLOKUTN-UHFFFAOYSA-N 239.249 4.148 0 40 BIAB CCCCCC12CCC(CC(=O)O)(CC1)CC2 2049193 RTSAZTBJPPHZDK-UHFFFAOYSA-N 238.371 4.382 0 40 BIAB CC[C@@H](C)Sc1ccc(Br)cc1 143640208 XSVNJUPEGJXBKX-MRVPVSSYSA-N 245.185 4.340 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccc(OC)c1 164052240 QXTNRKYFVJOBIY-LBPRGKRZSA-N 234.339 4.094 0 40 BIAB Nc1ccccc1Oc1cccc2ccccc12 2243472 XGFJMWKZGVEFBI-UHFFFAOYSA-N 235.286 4.214 0 40 BIAB Cc1ccc(CNC(C)(C)CC(C)(C)C)cc1 7520615 VVLDFVWRMVVASJ-UHFFFAOYSA-N 233.399 4.299 0 40 BIAB CC[C@H](NCC(C)C)c1ccccc1Cl 222635418 MCLIAPKOPIPAKF-ZDUSSCGKSA-N 225.763 4.037 0 40 BIAB C[C@]12C[C]3C[C@](C)(C1)C[C@@](Br)(C3)C2 1560408738 JZXHRGZRYHBKIP-GDNZZTSVSA-N 242.180 4.089 0 40 BIAB CC[C@H](C)c1ccccc1NC(=O)C1CCCC1 1017156 PNNXHUWKLBFNGF-LBPRGKRZSA-N 245.366 4.329 0 40 BIAB Cc1c(Cl)ccc2c3c([nH]c12)CCCC3 6921196 JSUCWHCAQGCQRN-UHFFFAOYSA-N 219.715 4.009 0 40 BIAB Cc1cc(Oc2ccccc2N)cc(C)c1Cl 14629163 COKNAUCWDWFUKM-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCNc1ccc2c(c1)oc1ccccc12 19866024 JEBWWAUAOAJKBX-UHFFFAOYSA-N 211.264 4.018 0 40 BIAB CCCCOc1cccc([C@@H](C)N[C@H](C)CC)c1 225164815 WFPNBRCZWNXCNI-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB O=C(c1cc(F)cc(Cl)c1)C1CCCCC1 2514423 PBNNQZATDOBFDF-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CCCCCn1c(C)cc(=S)cc1C 16756344 SDDAUDISGRBFGG-UHFFFAOYSA-N 209.358 4.025 0 40 BIAB CCC(CC)[C@H](NC)c1ccc(Cl)cc1 35464722 QMGXLQIXKCWDIA-ZDUSSCGKSA-N 225.763 4.037 0 40 BIAB in-vitro Fc1ccc2[nH]cc(C3CCCCC3)c2c1 79162853 FCOHNWVSUIFHGR-UHFFFAOYSA-N 217.287 4.355 0 40 BIAB CC[C@H](C)Oc1ccc([C@H](C)N[C@H](C)CC)cc1 225169321 FTOHQJDYBGJLKN-RDBSUJKOSA-N 249.398 4.313 0 40 BIAB O=C1CCCC[C@H]1c1cccc2ccccc12 1000257 AETOCTWURFLYKR-HNNXBMFYSA-N 224.303 4.067 0 40 BIAB CC(C)=CCC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100193754 KWFJIXPIFLVMPM-KSDPFWLUSA-N 204.357 4.415 0 40 BIAB endogenous,in-man COc1ccc(C2=CCCCCC2)cc1 1715786 SUPFQJZEBVQIKT-UHFFFAOYSA-N 202.297 4.043 0 40 BIAB CC(C)[C@H](C)N[C@H](C)c1ccc(Cl)s1 35286385 ZZXWEAKMCJTKTI-DTWKUNHWSA-N 231.792 4.097 0 40 BIAB O=C(O)c1cc(C2CC2)cc2ccc(Cl)cc12 36636029 VQLGEEGNTLZUTG-UHFFFAOYSA-N 246.693 4.069 0 40 BIAB CCCCN1CCC[C@@H]1c1ccc2[nH]ccc2c1 72221737 YQAKHGLJLHMBDQ-MRXNPFEDSA-N 242.366 4.105 0 40 BIAB CCCc1ccccc1Nc1cc(C)ccn1 196745788 GXBUSGKHWIDKFJ-UHFFFAOYSA-N 226.323 4.086 0 40 BIAB CCCC(CCC)C(=O)c1ccc(OC)c(C)c1 211871484 CZCYZBVUBFCAKO-UHFFFAOYSA-N 248.366 4.403 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(C)cc1Cl 233326589 RORFFLKAESZKKF-JTQLQIEISA-N 224.731 4.267 0 40 BIAB Fc1cccc(-c2nc(Cl)c(Cl)s2)c1 72220930 NPEQFKYVINOBDB-UHFFFAOYSA-N 248.109 4.256 0 40 BIAB CC(C)COC(c1ccccc1)c1ccccc1 1627295 RAHYGYAUZXSCRM-UHFFFAOYSA-N 240.346 4.449 0 40 BIAB O=C(Cc1ccccc1)c1ccc2ccccc2c1 3844974 FKBYIMMMZSGHHV-UHFFFAOYSA-N 246.309 4.265 0 40 BIAB biogenic FC(F)(F)c1cccc(-c2ccsc2)c1 4299224 WZCAVDBDBUCKQN-UHFFFAOYSA-N 228.238 4.434 0 40 BIAB CC(C)CCC[C@@H](C)Cc1ccc(O)cc1 13319944 QFMWIQGYVNZXKN-CYBMUJFWSA-N 220.356 4.397 0 40 BIAB COc1ccc(/C=C2/C=Cc3ccccc32)cc1 17354424 GESIZRSIANBQLM-QINSGFPZSA-N 234.298 4.263 0 40 BIAB Cc1ccc(Sc2ncccc2Cl)cc1 25066890 XSSPWJPUUOLSQL-UHFFFAOYSA-N 235.739 4.195 0 40 BIAB O=C(c1ccc(Oc2ccccc2)cc1)C1CC1 37354525 YSRHGBNNEAGDLO-UHFFFAOYSA-N 238.286 4.072 0 40 BIAB CCC(=O)Nc1ccc(SC2CCCC2)cc1 40072094 DQPAYEAQPBYYQA-UHFFFAOYSA-N 249.379 4.070 0 40 BIAB CCc1ccccc1NCc1ccccc1F 19956831 MIQVCEDOLWFINR-UHFFFAOYSA-N 229.298 4.000 0 40 BIAB CCCCC(=O)c1ccc(SCC)cc1 58016010 BKYXQYPQSIPCMI-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB C[C@H]1CC=C2C=C(Cl)C=C[C@]2(C)[C@@H]1C 90483505 PTTIUGBTIBUEMF-OPQQBVKSSA-N 208.732 4.288 0 40 BIAB CC[C@@H](C)Sc1ccccc1Br 306927308 SYGXKOQKKSMDKS-MRVPVSSYSA-N 245.185 4.340 0 40 BIAB Cc1ccc(CCC(=O)c2ccccc2)cc1C 2517627 GVXMPQSGOCWYDY-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1ccc(NCc2cccc(Cl)c2)cc1 8412057 GKVZQJMHJRZNJU-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CC[C@H](C)N[C@@H](CC)c1cccc(Cl)c1 19882232 XKZMPUJCUOIJAE-GWCFXTLKSA-N 225.763 4.179 0 40 BIAB Nc1cccc2c(-c3ccccc3)cccc12 59684658 UREANSLTQZCJLI-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CCC(CC)C(=O)c1ccccc1SC 229216048 NAUAQCCPXPKYIZ-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB C[C@@H](NCc1cccc(Cl)c1)c1ccccc1 6779846 JIWZHCWGNLVRCG-GFCCVEGCSA-N 245.753 4.191 0 40 BIAB CCC(C)(C)c1ccc(O)c(C(C)(C)C)c1 34361623 NZRSIUKTGLRKIQ-UHFFFAOYSA-N 220.356 4.377 0 40 BIAB CCCCOc1ccc(Cl)cc1SC 95740068 BFCIVXJCHRMDHH-UHFFFAOYSA-N 230.760 4.241 0 40 BIAB Oc1cccc(O)c1/N=N/c1cccc(Cl)c1 107781735 NXPRINLLENARDX-CCEZHUSRSA-N 248.669 4.167 0 40 BIAB CCC/C=C(\CC)COC(=O)Nc1ccccc1 1577876 OIFLMEJKLXXBJL-UKTHLTGXSA-N 247.338 4.372 0 40 BIAB Nc1c(-c2ccccc2)ccc2ccccc12 1720491 BBCLXYJRPRRZQW-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CC(C)CO[C@@H](CC(C)C)c1ccc(N)cc1 72220307 KWEXQSHVAQXJBY-HNNXBMFYSA-N 235.371 4.029 0 40 BIAB CCCC(CCC)C(=O)c1ccccc1OC 164108004 FEDXKDCZGNTUBK-UHFFFAOYSA-N 234.339 4.094 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1 165323262 UTXZMCIRIQMTHF-SECBINFHSA-N 244.256 4.324 0 40 BIAB Cc1ccc2c(c1)C=Cc1ccccc1O2 968712 KHBOTBWWFUPYDQ-UHFFFAOYSA-N 208.260 4.271 0 40 BIAB O=Cc1ccc(-c2c(Cl)cccc2Cl)o1 2510907 ZZKLPZGLXLERDB-UHFFFAOYSA-N 241.073 4.066 0 40 BIAB CCC[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 4023802 OBNQXLKCOCUQDR-VGWMRTNUSA-N 234.383 4.471 0 40 BIAB c1ccc2cc(-c3nc4ccccc4[nH]3)ccc2c1 6188444 UACFCMJTOGOMCK-UHFFFAOYSA-N 244.297 4.383 0 40 BIAB Cc1cc2ccccc2cc1CC(F)(F)F 68568836 DYBHRERTMSGQMJ-UHFFFAOYSA-N 224.225 4.253 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc2ccccc12 79903997 SGQYPNORSXZABK-GFCCVEGCSA-N 226.319 4.459 0 40 BIAB CCC(CC)C(=O)c1ccc2ccccc2c1 94676233 AGSGNCIMRWGUEH-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB Cc1cc(C)cc(CCC(=O)c2ccccc2)c1 2517679 INDOBHNSXIZSKK-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CCCC[C@@H](CC)[C@@H]1O[C@@H](C)CC(C)(C)O1 13563779 RNNZTHKVAQBLJZ-YNEHKIRRSA-N 228.376 4.133 0 40 BIAB CCCN[C@@H](C)c1ccc(OC2CCCC2)cc1 34819758 BGXGQHVSLSJEKO-ZDUSSCGKSA-N 247.382 4.069 0 40 BIAB Nc1cc(-c2cccc(C(F)(F)F)c2)cs1 102217799 ULKPEMGOFCZUBG-UHFFFAOYSA-N 243.253 4.016 0 40 BIAB CC(C)=C1[C@H]2C=C[C@H]1c1c(Cl)cccc12 166127652 YATVCKRTKSTTRC-WDEREUQCSA-N 216.711 4.427 0 40 BIAB C1CC[C@@H]2[C@H](C1)C21CC12[C@H]1CCCC[C@H]12 1058184 MYPLXQOKAVQVOZ-GPSXFKRZSA-N 202.341 4.003 0 40 BIAB CCC[C@@H]1O[C@](C)(c2ccccc2)OC[C@H]1CC 1874406 HAYVOSGEKWGTKM-VNQPRFMTSA-N 248.366 4.101 0 40 BIAB Cc1ccc(CNc2cc(C)cc(C)c2)cc1 22151502 WMBDIOMXRYHYCT-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB Fc1cc(F)cc(C(F)(F)c2ccccc2)c1 66330565 GHZCSGQJEJTWCP-UHFFFAOYSA-N 240.199 4.105 0 40 BIAB FC(F)(F)Sc1ncc(Cl)cc1Cl 91252784 FBASVBCZILPMGA-UHFFFAOYSA-N 248.056 4.000 0 40 BIAB CC1(C)[C@@H]2C[C@H]3C(=CCc4ccccc43)[C@@H]1C2 100355766 SBDXVJPBINELBA-WQVCFCJDSA-N 224.347 4.319 0 40 BIAB Fc1cc(F)cc(-c2cc(F)c(F)c(F)c2)c1 212640034 ZITJVQINFHRXTK-UHFFFAOYSA-N 244.162 4.049 0 40 BIAB Cc1cc2c(cc1C)CSC(C)SC2 261745 KVQRRTGJIVOWNW-UHFFFAOYSA-N 224.394 4.129 0 40 BIAB Cc1cc(C)cc(CCC(=O)C2CCCCC2)c1 2517730 RFGHDZQGEWKVAU-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB CCC(=O)c1c2c(cc3ccccc13)CCCC2 4900971 RUVLRVULEAKSHG-UHFFFAOYSA-N 238.330 4.311 0 40 BIAB Cc1ccc(Cl)cc1NCc1ccccc1F 20559507 YWDNDVICIZDAMN-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CCc1cccc(C(=O)CCc2ccccc2)c1 167991243 JQGSNXWYKNXMSI-UHFFFAOYSA-N 238.330 4.065 0 40 BIAB CSc1ccc2c(Cl)csc2c1 228940027 WZWVLCAPQBZSIN-UHFFFAOYSA-N 214.742 4.277 0 40 BIAB Cc1cc(C(=O)CCCCCl)ccc1Cl 382693686 JUABKXDRSUAHOY-UHFFFAOYSA-N 245.149 4.240 0 40 BIAB Cc1ccc(C)c([C@H](C)c2ccc(C)nc2)c1 3094620 PJZNPNOOUIVWDW-CQSZACIVSA-N 225.335 4.159 0 40 BIAB CCCC[C@H](CC)COc1ccc(C(C)=O)cc1 3887433 YUMOBFWFAISUNO-AWEZNQCLSA-N 248.366 4.484 0 40 BIAB in-vitro C=C1C=C2SC(C)=CCN2c2ccccc21 495237 GMOVLQWMBJDJLC-UHFFFAOYSA-N 227.332 4.012 0 40 BIAB CCCCc1ccc(C(=O)c2ccccc2)cc1 2387223 AWWLSUFHHFWRRD-UHFFFAOYSA-N 238.330 4.260 0 40 BIAB Cc1c(Cl)cccc1NC[C@@H]1CC[C@@H]1C 256052869 OZERIEQKELDJTM-ONGXEEELSA-N 223.747 4.106 0 40 BIAB C/C=C(\C)C(=O)OC/C=C(/C)CCC=C(C)C 2036791 OGHBUHJLMHQMHS-FVJRQPFYSA-N 236.355 4.189 0 40 BIAB C/C=C(/C)C(=O)OC/C=C(/C)CCC=C(C)C 2036792 OGHBUHJLMHQMHS-FKVVRQRCSA-N 236.355 4.189 0 40 BIAB CC(C)c1cccc(Oc2ccccc2N)c1 14629159 FOLLCODFGLJPIV-UHFFFAOYSA-N 227.307 4.185 0 40 BIAB CN(C)c1c(O)cc(C(C)(C)C)cc1C(C)(C)C 96316030 AOAWLGGPFMUUFV-UHFFFAOYSA-N 249.398 4.053 0 40 BIAB CCCCCCC(=O)N(CC(C)C)CC(C)C 1733540 UTUYHQHHRVKQDW-UHFFFAOYSA-N 241.419 4.097 0 40 BIAB CCOC(=O)/C(C)=C/C=C(/C)CCC=C(C)C 1737216 HXSODUMDSWIBOR-FXYWYECCSA-N 236.355 4.189 0 40 BIAB Cc1cc(Sc2ccc(Cl)cc2)ccc1N 35278526 ZXTTWTYTCXCSCU-UHFFFAOYSA-N 249.766 4.382 0 40 BIAB CC(C)CC(=O)c1cccc(C(C)(C)C)c1 95739482 ZLRVBMSIZOBNEX-UHFFFAOYSA-N 218.340 4.213 0 40 BIAB CC1(C)c2ccc(F)cc2C(C)(C)C1(C)C 96171923 VHMNPVFCCPUERT-UHFFFAOYSA-N 220.331 4.421 0 40 BIAB CCC(CC)C(=O)c1cccc(F)c1Cl 229214670 GIFVREQNRRWFHC-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1 1306 XPINIPXARSNZDM-VAWYXSNFSA-N 240.302 4.048 0 40 BIAB in-vitro CCCCC[C@@]1(C)OC[C@@H](c2ccccc2)O1 1677454 LVPFLTBHVPIDSH-GJZGRUSLSA-N 234.339 4.071 0 40 BIAB FC(F)c1cc(Cl)cc(Br)c1 74938395 XMJIWSRAQNODED-UHFFFAOYSA-N 241.462 4.040 0 40 BIAB Cc1ccc(C(=O)c2ccc(Cl)c(F)c2)cc1 95916249 AVTDVZREZPZUMT-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCOc1cccc([C@@H](C)NCC(C)C)c1 225164119 GHYAXKXGIBQGBS-CQSZACIVSA-N 249.398 4.172 0 40 BIAB CCCCC(=O)c1cccc(C(F)(F)F)c1C 575243009 RZYPBSVFNXOAIL-UHFFFAOYSA-N 244.256 4.387 0 40 BIAB O=C(c1ccc(F)c(Cl)c1)C1CCCCC1 2514415 KBGWYVPUBRDMRL-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB O[C@@H](c1ccc(F)c(Cl)c1)C1CCCCC1 62791945 ARVWPBDVVDBZKO-CYBMUJFWSA-N 242.721 4.093 0 40 BIAB C(=C\c1cc2ccccc2[nH]1)\c1ccccc1 80856443 IINBTRZAAVTTRD-KHPPLWFESA-N 219.287 4.338 0 40 BIAB Fc1ccc(-c2cccc(S)c2)cc1Cl 95738973 AGNVENKGUPHAPX-UHFFFAOYSA-N 238.714 4.435 0 40 BIAB c1ccc2c(SCCC3CC3)ccnc2c1 548477133 SFXSTRSWQRTCRW-UHFFFAOYSA-N 229.348 4.127 0 40 BIAB O=C(CCc1ccccc1)c1cccc(Cl)c1 2516325 DVVILMJBYSLZBJ-UHFFFAOYSA-N 244.721 4.156 0 40 BIAB CCO[C@H](C)n1c2ccccc2c2ccccc21 3121912 AOOCJLHLWQANCE-GFCCVEGCSA-N 239.318 4.350 0 40 BIAB CC1(C)Cc2ccccc2/C1=C\c1ccccn1 13220372 XLBLHMCLOLUFNH-LFIBNONCSA-N 235.330 4.205 0 40 BIAB CC[C@H](C)[C@H](C)Nc1ccc(SC)cc1 21794016 LXLZUHOKIOLBRJ-QWRGUYRKSA-N 223.385 4.255 0 40 BIAB CCCC[C@@H](CC)COC(=O)[C@H](C)CCC 1768551 URLXXEYFQAJCPZ-CHWSQXEVSA-N 228.376 4.182 0 40 BIAB Cc1cc(N)ccc1Oc1ccc(Cl)cc1 14630545 HXKWDWOOSGDLGO-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Cc1ccc(C(=O)c2ccccc2F)cc1Cl 95916389 LOCJIJRQJNUPEG-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCC(=O)[C@H]1CCS[C@@](C)(CC)C1 2372344 DWJUDPYNGIAEQK-AAEUAGOBSA-N 228.401 4.058 0 40 BIAB CC1(C)CC[C@H](C(=O)Nc2ccccc2)C1(C)C 3845993 YIGPVNZCAUKVRG-CYBMUJFWSA-N 245.366 4.088 0 40 BIAB biogenic CC[C@H](C)C(=O)c1ccc(Cl)cc1Cl 40930104 QJIGAGRWYLROSI-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB Cc1cc(Br)ccc1-c1ccccc1 2598113 ZBNARPVMXYNXQQ-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB c1ccc(CN2CCC[C@@H]2c2cccs2)cc1 61780965 IDPGHBMSPZYCNK-CQSZACIVSA-N 243.375 4.085 0 40 BIAB Cc1ccc(C(=O)CC(C)C)c2ccccc12 79904078 UGTCAGHYQBZNFB-UHFFFAOYSA-N 226.319 4.377 0 40 BIAB S=c1sc2c(s1)SC=CS2 3209760 WQONZXWCDCVDBO-UHFFFAOYSA-N 222.406 4.208 0 40 BIAB CCCC[C@H](CC)COc1ccccc1 85149546 GNHHTMCCZGLPPY-ZDUSSCGKSA-N 206.329 4.282 0 40 BIAB in-vitro Cc1ccccc1Oc1ccc(N)cc1Cl 8730339 HNXNCAAQPCGIOH-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC(=O)c1ccc(Oc2ccccc2Cl)cc1 19871494 KWDAQPLGCBVMSA-UHFFFAOYSA-N 246.693 4.335 0 40 BIAB Cc1ccc(Nc2nc(C(C)(C)C)cs2)cc1 409058207 SELPTLQCLRLBBL-UHFFFAOYSA-N 246.379 4.493 0 40 BIAB CC1=Nc2ccccc2[C@@]1(C)c1ccccc1 3847650 ZUHNSWMMTIAOSC-MRXNPFEDSA-N 221.303 4.099 0 40 BIAB biogenic CC(C)(C)CC(=O)c1cc(F)ccc1Cl 164390506 ALGZMFWGZPXPHS-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCc1c(C)nc2c(Cl)cccc2c1Cl 553127 DWMPQXINJJRHOZ-UHFFFAOYSA-N 240.133 4.412 0 40 BIAB Cc1cc2c(c3c1C(=O)CC3)[C@@H](C)CCC2(C)C 1868450 VGFDTOJAQGMLRM-JTQLQIEISA-N 242.362 4.299 0 40 BIAB CC(C)[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 4025887 WUODFZJMRMJWIS-YHUYYLMFSA-N 234.383 4.327 0 40 BIAB CC(C)/C=C1/CCCC[C@@H]1O[C@H]1CCCCO1 31829093 JFHLPXDPWAQDCB-QNCSTDJMSA-N 238.371 4.055 0 40 BIAB CCCCc1ccc([C@H](O)c2ccsc2)cc1 40254138 ZLGVPPYGXBUCBY-HNNXBMFYSA-N 246.375 4.172 0 40 BIAB Cc1ccc(C(C)(C)C[C@@](C)(O)C(C)C)cc1 1602722 WYOWCXVAPQXMQW-MRXNPFEDSA-N 234.383 4.070 0 40 BIAB CCCCC[C@@H](C)Oc1ccc(Cl)cc1N 8730354 MRHLFJWBNFPBHN-SNVBAGLBSA-N 241.762 4.270 0 40 BIAB CCC[C@@H](NCc1cccs1)c1ccccc1 10435780 VUPSBMKQTDSJCU-OAHLLOKOSA-N 245.391 4.379 0 40 BIAB CC(C)(C)CC(C)(C)NCCc1ccccc1 10475344 OBQLXWFEWQFQKR-UHFFFAOYSA-N 233.399 4.034 0 40 BIAB C[C@@H]1CC[C@@H](CCOC(=O)C(C)(C)C)C1(C)C 22339223 SEABTGACPZKEQW-NEPJUHHUSA-N 240.387 4.038 0 40 BIAB Clc1ccc2nc(-c3cccnc3)sc2c1 73638650 NPLPPIKBJXSOSA-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB Cc1cccc(Cc2nc3cc(C)ccc3o2)c1 199796937 RRCZMKPBFZYFCR-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB Cc1cc(C)c2c(n1)c(C)cc1[nH]c(C)c(C)c12 105140 XMGAHFZCSUENMZ-UHFFFAOYSA-N 238.334 4.258 0 40 BIAB Fc1ccc(CNc2ccc(Cl)cc2)cc1 874255 GHZMAHWNLUETDK-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CC[C@H](C)[C@H](C)Nc1cccc(SC)c1 21796635 UTEWWPYTTMHTSN-QWRGUYRKSA-N 223.385 4.255 0 40 BIAB [C-]#[N+]c1ccc(Cc2ccc([N+]#[C-])cc2)cc1 95851468 SYRYWPVKZTYAFV-UHFFFAOYSA-N 218.259 4.379 0 40 BIAB CCCC(CCC)C(=O)c1ccccc1C 167794598 MWKFBYJRVXXSEW-UHFFFAOYSA-N 218.340 4.394 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(C)c1Cl 233326708 GNRCLWBWJVTAJC-JTQLQIEISA-N 224.731 4.267 0 40 BIAB CC(C)=C[C@H]1CC(=O)[C@]1(C)Sc1ccccc1 1630005 NQSBNNWHZPHDBL-SWLSCSKDSA-N 246.375 4.093 0 40 BIAB CCCCC/C=C\CCC(OCC)OCC 33955262 PJGNMGFVWOAXQU-KHPPLWFESA-N 228.376 4.302 0 40 BIAB CCCCc1ccc([C@H](O)c2ccc(C)o2)cc1 40254142 YSSSNGMXNHOURZ-INIZCTEOSA-N 244.334 4.012 0 40 BIAB CCCC[C@@H](CCC)OCC(=O)c1ccccc1 71615012 MJBFLVDBEWBJNM-OAHLLOKOSA-N 248.366 4.245 0 40 BIAB CC[C@H](C(=O)O)c1cccc2c(C)ccc(C)c12 1600743 YWAXWSWHSPTJDZ-LBPRGKRZSA-N 242.318 4.035 0 40 BIAB CCCCCC(=O)O[C@@H]1CCCC[C@@H]1C(C)C 1615221 BXKYTQKOQIKRJL-ZIAGYGMSSA-N 240.387 4.325 0 40 BIAB Cc1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1 5322628 VOKPSQHLZIPXKB-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCCCC/C=C/CCC(OCC)OCC 5820014 PJGNMGFVWOAXQU-ZHACJKMWSA-N 228.376 4.302 0 40 BIAB CCCc1ccc(C(=O)Cc2ccccc2)cc1 15441658 LOBLWOYNOUKTAC-UHFFFAOYSA-N 238.330 4.065 0 40 BIAB CCCCc1ccc(C(=O)[C@@H](C)CC)cc1 34976550 BHSAYVBRWBPFFU-LBPRGKRZSA-N 218.340 4.258 0 40 BIAB O[C@@H](c1ccc(Cl)cc1Cl)C1CCCC1 40941068 NTHAGJUPESUNEZ-GFCCVEGCSA-N 245.149 4.217 0 40 BIAB Cc1cccc2sc(-c3cccc(F)c3)nc12 45946754 NNAGCBILIUHBMI-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB CC(C)C[C@@H](C)Nc1ccc2[nH]ccc2c1 20132446 DCFMXSPWJPISNJ-LLVKDONJSA-N 216.328 4.014 0 40 BIAB in-vitro Cc1cccc([C@@H](O)c2ccc(C(C)C)cc2)c1 37532413 XHNMCGVATKCLNC-KRWDZBQOSA-N 240.346 4.200 0 40 BIAB Cc1ccccc1C12CC3CC(CC(C3)C1)C2 57469869 WVOPSKXMUDUNBF-UHFFFAOYSA-N 226.363 4.463 0 40 BIAB CCCCCCc1ccc(O)c(Cl)c1 1700234 CILHYLRKAGMYJB-UHFFFAOYSA-N 212.720 4.168 0 40 BIAB CC(C)(C)c1ccc(NC2CCCC2)cc1 21811814 IZHIGQINZBPTRR-UHFFFAOYSA-N 217.356 4.339 0 40 BIAB CC(C)(C)c1ccc([C@H](O)c2cccs2)cc1 40247611 NPWFBYQNNJARAY-AWEZNQCLSA-N 246.375 4.127 0 40 BIAB CC(C)c1ccc(COc2ccccc2)cc1 70238306 CQEDQJALAJFGKW-UHFFFAOYSA-N 226.319 4.389 0 40 BIAB Cc1ccc(C(=O)c2ccc(Cl)cc2C)cc1 95916433 CGYUWOXQBABPGD-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1cccc(C(=O)c2ccc(Cl)c(C)c2)c1 95916497 ALOILICSMASIKW-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1cccc(Cl)c1C(=O)CCCCCl 379983409 TVSNMMRAIPREDT-UHFFFAOYSA-N 245.149 4.240 0 40 BIAB CCC(=O)Oc1c(C(C)C)cccc1C(C)(C)C 1600269 IDDTXRDFNGOQRB-UHFFFAOYSA-N 248.366 4.423 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@@]3(C)CC[C@@H]1C[C@@H]23 4026095 IKOLIGYNXYWECM-DUUDNCRHSA-N 242.362 4.224 0 40 BIAB CCc1cccc2c(-c3csc(C)n3)c[nH]c12 7763292 AZWJQJZATBYUOJ-UHFFFAOYSA-N 242.347 4.162 0 40 BIAB CCC1=C(C)/C(=C/c2[nH]c(C)c(C)c2C)N=C1C 8654117 MNSKCAYVWQSOEZ-PXNMLYILSA-N 242.366 4.482 0 40 BIAB biogenic CCCC[C@H](CC)Oc1ccc(N)cc1Cl 8730327 BBXZYIIBUMLXIX-NSHDSACASA-N 241.762 4.270 0 40 BIAB CC(C)c1ccccc1Oc1ccc(F)cc1N 14629885 SZPNJRARXMRWJX-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB Cc1ccccc1N[C@H](C)c1cccs1 19964992 GRVDJDQGLYOQOV-LLVKDONJSA-N 217.337 4.230 0 40 BIAB Cc1ccc(-c2csc(-c3ccco3)n2)cc1 25204405 NVWSJJBSXZYPKB-UHFFFAOYSA-N 241.315 4.379 0 40 BIAB CC1=C(c2ccccc2)c2ccccc2C1 68568807 QKHLPHHONOGUMI-UHFFFAOYSA-N 206.288 4.065 0 40 BIAB Cc1cccc2c1C1(CC2)CCc2cccc(C)c21 197973703 CLWUGGRICMQYTH-UHFFFAOYSA-N 248.369 4.482 0 40 BIAB Cc1ccc(C(C)C)cc1OC(=O)C1CCCC1 364979 QNAGGYKGESUJAF-UHFFFAOYSA-N 246.350 4.214 0 40 BIAB CCCCN(CCCC)C(=O)c1ccc(C)cc1 1570933 FSLKSAINLFCHGA-UHFFFAOYSA-N 247.382 4.037 0 40 BIAB Cc1cc(Cl)ccc1C(=O)C1CCCC1 49819057 RSIJFFNWKLZYGB-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB CC/C=C/CCCCCCCCCCO 2009890 YGHAIPJLMYTNAI-ONEGZZNKSA-N 212.377 4.456 0 40 BIAB biogenic,in-vitro CC(C)[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 4025888 WUODFZJMRMJWIS-VGWMRTNUSA-N 234.383 4.327 0 40 BIAB Cc1c2c(nc3ccccc13)-c1ccccc1CC2 12929607 NIDFKJVXKOWDBC-UHFFFAOYSA-N 245.325 4.309 0 40 BIAB C[C@@H](N)c1ccc(-c2ccc(Cl)cc2)s1 36924238 UIYCHXWDEXLYLO-MRVPVSSYSA-N 237.755 4.088 0 40 BIAB in-vitro CCCC[C@@H](CC)[C@H]1O[C@H](C)CC(C)(C)O1 4124620 RNNZTHKVAQBLJZ-UPJWGTAASA-N 228.376 4.133 0 40 BIAB C(/C=C\c1ccccc1)=C/c1ccccc1 13319956 JFLKFZNIIQFQBS-PVRNWPCDSA-N 206.288 4.413 0 40 BIAB O[C@@H](CCc1ccc(Cl)cc1)c1ccccc1 16923707 UTHFKEGAABJFEP-HNNXBMFYSA-N 246.737 4.006 0 40 BIAB Clc1ccc2c(-c3ccccc3)onc2c1 96306112 NUTYACOPMRCCDT-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]21C 104292774 PTZXKJVXMGQINX-FIDHJVLJSA-N 226.363 4.400 0 40 BIAB [C-]#[N+]c1ccc2c(c1)c1ccccc1n2CC 95686591 BRPASVPFNMEUQZ-UHFFFAOYSA-N 220.275 4.365 0 40 BIAB Cc1ccc([C@@H](O)c2ccccc2C(C)C)s1 95727989 LYYYZRFAAZALRA-HNNXBMFYSA-N 246.375 4.262 0 40 BIAB C[C@@H](NCc1ccccc1)c1ccccc1Cl 4240683 XVZGYZCGLRIDQA-GFCCVEGCSA-N 245.753 4.191 0 40 BIAB CCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 5046080 LCJPVSLESAPYMK-MJBXVCDLSA-N 240.387 4.181 0 40 BIAB CC[C@@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@]12c1ccccc1 71785935 PTZXKJVXMGQINX-QUSNUVHPSA-N 226.363 4.400 0 40 BIAB Fc1ccccc1-c1cc(-c2cccs2)on1 216666109 LNEZSVITBJLQRD-UHFFFAOYSA-N 245.278 4.209 0 40 BIAB FC(F)(F)Sc1cc(Cl)cnc1Cl 242614822 PIOKMMGSTKIEHZ-UHFFFAOYSA-N 248.056 4.000 0 40 BIAB Cc1ccccc1NCc1ccccc1Cl 1873325 ZSCKQDIDYHJRDQ-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB Clc1cccc(Cl)c1CNC1CCCC1 4657432 XXMKJVVTWIVCCD-UHFFFAOYSA-N 244.165 4.026 0 40 BIAB aggregator C[C@@H](N[C@H](C)c1ccccc1F)c1ccccc1 19878317 ZZXAHUZHXSXCSK-CHWSQXEVSA-N 243.325 4.238 0 40 BIAB CC(C)c1ccc([C@@H](O)c2cccc(F)c2)cc1 37532421 AXYUTFPLBPZYSW-MRXNPFEDSA-N 244.309 4.031 0 40 BIAB C=Cc1cnc(SCc2ccccc2)cc1C 72223460 NWOPHHSGJPSZHJ-UHFFFAOYSA-N 241.359 4.325 0 40 BIAB O=C(c1c(F)cccc1F)C1CCCCCC1 87946528 RZDVEUYXZBFMTH-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB C1CCCCC2=NCC[C@H](CCCC1)C2 1584179 QOZANFYSPRQUCK-ZDUSSCGKSA-N 207.361 4.362 0 40 BIAB Cc1cc2cc(C(F)(F)F)ccc2nc1Cl 2577918 NVPRGXXLPNNCND-UHFFFAOYSA-N 245.631 4.215 0 40 BIAB Cc1ccc([C@@H](N)c2ccccc2Cl)c(C)c1 19971349 PZYAFQCJQOCVGQ-OAHLLOKOSA-N 245.753 4.005 0 40 BIAB in-vitro Cc1cc(C)cc(Nc2nc3ccccc3o2)c1 32686271 NZTUCJMQWLJZAY-UHFFFAOYSA-N 238.290 4.188 0 40 BIAB Cc1ccc2nc3c(c(Cl)c2c1)CCCC3 34483079 WTHWSNJNZUUKBX-UHFFFAOYSA-N 231.726 4.075 0 40 BIAB Fc1ccc(C(F)(F)c2ccc(F)cc2)cc1 66330604 YMCGUEMTJIVPGA-UHFFFAOYSA-N 240.199 4.105 0 40 BIAB Cc1ccc2ccccc2c1C(F)(F)F 72265659 QJFQFTLZVOINSD-UHFFFAOYSA-N 210.198 4.167 0 40 BIAB Cc1ccc(-c2ccc(Cl)cc2)cc1 82166167 XYOKCUNCQZYSPK-UHFFFAOYSA-N 202.684 4.315 0 40 BIAB Cc1cccc(C(=O)C(C)(C)CCl)c1Cl 379785445 ABIPWJUBFYTOPS-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB Cc1ccc(OC/C=C/c2cccc(C)c2)cc1 1556280 IPSDSSNTWQMSFX-QPJJXVBHSA-N 238.330 4.396 0 40 BIAB C[C@@H]1Sc2ssc(=S)c2S1 5920900 JBMJUOWOTAHBHM-REOHCLBHSA-N 224.422 4.083 0 40 BIAB Cc1cc(C)c(C(=O)C2CCCCC2)c(C)c1 36162328 RGRRJUHUJDHUEA-UHFFFAOYSA-N 230.351 4.375 0 40 BIAB CCCCOc1ccccc1[C@@H](C)N[C@H](C)CC 225159904 ZFKOFKNSFUULNQ-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB COc1ccccc1C1=CCCc2ccccc21 1663980 AJVVSOMTVJHDOV-UHFFFAOYSA-N 236.314 4.073 0 40 BIAB CCCC/C=C/CCCCCCOC(C)=O 2018958 MUZGQHWTRUVFLG-VOTSOKGWSA-N 226.360 4.246 0 40 BIAB N#[N+]c1cc(-c2ccccc2)nn1-c1ccccc1 5667434 MLZSUQRRWGISHZ-UHFFFAOYSA-N 247.281 4.024 0 40 BIAB C1=C[C@@H](c2cnc3ccccc3c2)CCC1 34160833 ZGYHMYVTIXYATQ-GFCCVEGCSA-N 209.292 4.059 0 40 BIAB CC[C@H](C)Oc1ccc(Cl)c2cccnc12 225388928 JTIYIDXUPJGAOY-VIFPVBQESA-N 235.714 4.066 0 40 BIAB C1C[C@H]2C[C@H]1C[C@H]2P[C@@H]1C[C@H]2CC[C@H]1C2 256684039 HTYNGYAEADUMOE-SNIKSBKOSA-N 222.312 4.042 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1cc(C)cc(C)c1 2069651 OZNDLKHRIHLHHN-AWEZNQCLSA-N 247.382 4.458 0 40 BIAB CCCCCC(=O)Oc1cccc2ccccc12 2169452 KTEVDMGPKQVXDF-UHFFFAOYSA-N 242.318 4.326 0 40 BIAB CCCCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5046079 LCJPVSLESAPYMK-BFHYXJOUSA-N 240.387 4.181 0 40 BIAB biogenic CCOC(=O)/C(C)=C\C=C(/C)CCC=C(C)C 8642266 HXSODUMDSWIBOR-MBGGJNPXSA-N 236.355 4.189 0 40 BIAB c1coc(-c2ccc(-c3ccco3)s2)c1 16430305 YTVIBEGICXWLGM-UHFFFAOYSA-N 216.261 4.268 0 40 BIAB Cc1ccc(CNc2ccccc2Cl)cc1 20019070 YFTWRXCZRIAONE-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB Cc1ccc2c3cc(-c4ccccc4)cn3ccn12 276932 AGOGIBZDLLYUGV-UHFFFAOYSA-N 246.313 4.167 0 40 BIAB biogenic CC(C)CCOC(=O)c1ccc(C(C)C)cc1 1570926 CWHGLUSAELHATO-UHFFFAOYSA-N 234.339 4.013 0 40 BIAB FC(F)(F)c1cccc(-c2ccccc2)c1 2580797 IEEZJIBNKVIUBD-UHFFFAOYSA-N 222.209 4.372 0 40 BIAB in-vitro CCCCC[C@H](CC)c1ccccc1O 5513431 WBQRXJLVMAWCMN-LBPRGKRZSA-N 206.329 4.466 0 40 BIAB C1=C[C@H](c2cncc3ccccc23)CCC1 34160834 MIWJYLFRRZNJFA-LBPRGKRZSA-N 209.292 4.059 0 40 BIAB in-vitro C/C=C\C/C=C\CCCCCCCCO 38614685 IHRPKOQVBCPMQH-QFBDUHRLSA-N 210.361 4.232 0 40 BIAB CC[C@@H]1CC[C@@H](CC)P1C1C=CC=C1 98074349 KJMUNFXZZYMRPL-VXGBXAGGSA-N 208.285 4.314 0 40 BIAB Clc1ccc2c(c1)N=Cc1ccccc1O2 365745 RTQDEGQPODPWJO-UHFFFAOYSA-N 229.666 4.196 0 40 BIAB C[C@H](O)c1ccc2c(c1)C(C)(C)CCC2(C)C 42920622 BLYVFGQOFUGFPX-NSHDSACASA-N 232.367 4.089 0 40 BIAB Cc1cc(F)cc(C(=O)c2ccccc2Cl)c1 43210176 VMZHKYDXYGGTLC-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB C=C(C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 381093016 VRXYGYIJQRNDCC-UHFFFAOYSA-N 248.631 4.118 0 40 BIAB COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 36941968 MFTFOPILXIUDHC-GFCCVEGCSA-N 248.366 4.340 0 40 BIAB CCC[C@H](C)C(=O)c1ccccc1OC(C)C 169284469 FMNOWGCYSLVTOL-LBPRGKRZSA-N 234.339 4.093 0 40 BIAB Cc1ccccc1NCc1ccc2[nH]ccc2c1 15424272 CRKJMXLQKKOJGB-UHFFFAOYSA-N 236.318 4.088 0 40 BIAB Fc1ccc(-c2nc(Cl)c(Cl)s2)cc1 72220931 PLUSKJOWMDHBMG-UHFFFAOYSA-N 248.109 4.256 0 40 BIAB Clc1csc2cc(Br)ccc12 82212106 SASFKCMCNKCEQJ-UHFFFAOYSA-N 247.544 4.317 0 40 BIAB CCCCCCC(=O)c1ccc(F)cc1C 87548160 KMTZYXPKMGKKOV-UHFFFAOYSA-N 222.303 4.287 0 40 BIAB FC(F)(F)[C@H]1C[C@@H]1c1cccc(Cl)c1 95628887 FPLLSSUBYCLEBB-BDAKNGLRSA-N 220.621 4.006 0 40 BIAB CC(C)[C@H](C)c1ccc(Br)cc1 143415762 JQMDGXALDXNSBS-VIFPVBQESA-N 227.145 4.209 0 40 BIAB CCCC(=O)c1cc(Cl)cc(F)c1Cl 307522524 HVIHYAJMGGCULL-UHFFFAOYSA-N 235.085 4.115 0 40 BIAB CC(C)c1ccccc1C(=O)CC(C)(C)C 309315040 NMLQINNVAYMUQH-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB Oc1ccc(C2(c3ccccc3)CCCC2)cc1 1467793 PNYGZLDEFPPDPC-UHFFFAOYSA-N 238.330 4.252 0 40 BIAB CCc1cc(CC)c(Br)c(CC)c1 1848545 GYPGUOPEQLYKQZ-UHFFFAOYSA-N 241.172 4.136 0 40 BIAB CC(=O)[C@@H](Cc1ccc(C(C)C)cc1)C(C)C 5458432 BNPNCAUNUDPUTD-INIZCTEOSA-N 232.367 4.214 0 40 BIAB CCn1c(C2CCCCC2)nc2ccccc21 6871245 MGXQWJZKEXAQFC-UHFFFAOYSA-N 228.339 4.104 0 40 BIAB CC(C)=CCC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C 64634147 KWFJIXPIFLVMPM-PEGGXJLSSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CC[C@@H](C(=O)c1ccccc1C)c1ccccc1 164126898 HXULKIJASIZJHS-OAHLLOKOSA-N 238.330 4.372 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccc(N(C)C)c1 575358121 CWVQRIOIMZSKNE-ZDUSSCGKSA-N 247.382 4.152 0 40 BIAB CCCCCCOc1ccc(Cl)cc1C=O 11888998 QYPRVXXGIXGBAT-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB C/C=C\COc1c(C)cc(C)cc1/C=C\C 17003588 LSTGLRBHALRHEI-SFECMWDFSA-N 216.324 4.291 0 40 BIAB CC[C@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 19882860 DQJVZIILUSGFCK-IUCAKERBSA-N 246.181 4.443 0 40 BIAB c1ccc([C@H]2CCc3[nH]c4ccccc4c3C2)cc1 35874866 VUSVQQBDPWCLNQ-AWEZNQCLSA-N 247.341 4.440 0 40 BIAB biogenic FC(F)(F)c1cc(C2CC2)ccc1Cl 166205896 FGWXVPCFKQNDQE-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB CCC(CC)C(=O)c1ccc(N(CC)CC)cc1 575358116 KCTWZFNSFBPPQH-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@@H]([C@H]1CCCCC1=O)C2 100768256 HSJYMPWZFSRNHA-VPWBDBDCSA-N 234.383 4.208 0 40 BIAB c1ccc(N2CCS[C@@H]2c2cccs2)cc1 268986 KOWJXPWQMLKOMV-CYBMUJFWSA-N 247.388 4.000 0 40 BIAB O=C(O)c1cccc(-c2cccc3ccccc23)c1 2379995 IYQDJFVETWHCEV-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CC(=O)O/C1=C/CCCCCCCCCC1 5663730 MVDXLMZXIHINTD-SDNWHVSQSA-N 224.344 4.348 0 40 BIAB CCC[C@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12653686 OBNQXLKCOCUQDR-KLHDSHLOSA-N 234.383 4.471 0 40 BIAB Cc1cc(C)c(-c2ccc(C=O)cc2)c(C)c1 33427525 JLDBSMXBIZECPU-UHFFFAOYSA-N 224.303 4.091 0 40 BIAB CC(C)=CCC/C(C)=C\C[C@H]1CCCC1=O 44710091 ZNSALEJHPSBXDK-QLKUMGTLSA-N 220.356 4.438 0 40 BIAB FC(F)(F)c1sccc1-c1ccccc1 165298 CWWIZEPMWOUWRN-UHFFFAOYSA-N 228.238 4.434 0 40 BIAB COc1ccccc1/C=C1\C=Cc2ccccc21 1556093 OBWYFXPPDTYSBV-WYMLVPIESA-N 234.298 4.263 0 40 BIAB CCCOc1ccc(CNc2ccccc2)cc1 20553749 DQEOWQFUQDRIAS-UHFFFAOYSA-N 241.334 4.088 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cc(F)ccc1F 34976474 YCILTOXPBJOGKH-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB Clc1ccc(CSC2CCCCC2)cn1 37492179 PJVRLRFXJOPUFK-UHFFFAOYSA-N 241.787 4.301 0 40 BIAB CCSc1ccc(C(=O)CC(C)C)cc1 58017462 TYPFGWHXPIRIMW-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB CC(C)(C)C(=O)c1cccc(C(C)(C)C)c1 169268778 ZCLUZOFJDNRKHB-UHFFFAOYSA-N 218.340 4.213 0 40 BIAB CC(=O)c1cccc(-c2ccc(Cl)cc2)c1 2525611 MWSJRNGQNFLJTM-UHFFFAOYSA-N 230.694 4.210 0 40 BIAB CC(C)Cc1ccc(C(=O)C2CCCC2)cc1 34976588 WULJNWHOQWSVOT-UHFFFAOYSA-N 230.351 4.258 0 40 BIAB O=Cc1cccc2c(-c3ccccc3)cccc12 71256898 QTFPPAFLRGMJAY-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CCC(=O)c1ccc(SC2CCCCC2)nc1 72225717 MYVUMBFXCUOTGI-UHFFFAOYSA-N 249.379 4.099 0 40 BIAB O=C(c1cc(Cl)ccc1F)C1CCCCC1 84546325 FEQAAYRWOFRLOY-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CCCCC(=O)c1ccc(F)c(C(F)(F)F)c1 164719504 DBJDNPXOOLYJLI-UHFFFAOYSA-N 248.219 4.217 0 40 BIAB O=C(O)c1ccccc1-c1cccc2ccccc12 1632832 ADNOPNXFSTUXOC-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB in-vitro Cc1ccc(Sc2ccc(C)cc2)cc1 1845943 NRXWFTYEJYEOGW-UHFFFAOYSA-N 214.333 4.455 0 40 BIAB CCc1ccccc1NCc1ccc(C)cc1 20022669 OTQOBUVIJDGGKW-UHFFFAOYSA-N 225.335 4.170 0 40 BIAB CCCCc1ccc(C(=O)C(F)(F)Cl)cc1 95916143 FPWZRQDVISEGLM-UHFFFAOYSA-N 246.684 4.044 0 40 BIAB CC(C)(C)C(=O)c1ccc(F)c(C(F)(F)F)c1 165473383 SKUOJPNOXNYQBJ-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccc(N(C)C)c1 575358120 CWVQRIOIMZSKNE-CYBMUJFWSA-N 247.382 4.152 0 40 BIAB Cc1ccc(CCC(=O)c2cccc(C)c2)cc1 2516427 VHYSZBPJEXTRBB-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC(=O)c1cccc(-c2cccc(Cl)c2)c1 2525610 HCCWWQZOBHDZBW-UHFFFAOYSA-N 230.694 4.210 0 40 BIAB Nc1ccc(-c2ccc3ccccc3c2)cc1 2529018 UDDATXIGLCWITG-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB COc1ccc(/C=C\C=C\c2ccccc2)cc1 17299341 SFIQYOQIQVZENR-POQLCMLLSA-N 236.314 4.422 0 40 BIAB CC(=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 22054324 VCGYUAQMIROOQM-UHFFFAOYSA-N 243.693 4.177 0 40 BIAB in-vitro c1cc([C@H]2CCCN2CC2CCCCC2)cs1 40105873 VBCQOFHOTDTCSP-OAHLLOKOSA-N 249.423 4.465 0 40 BIAB CCCc1ccc(-c2ccc(C=O)cc2)cc1 1260281 UDGPSHSBKWDBIJ-UHFFFAOYSA-N 224.303 4.119 0 40 BIAB O=C(c1cccs1)c1cccc2ccccc12 15780085 HMUQMAGZVBAOHP-UHFFFAOYSA-N 238.311 4.132 0 40 BIAB C[C@H]1C(c2ccccc2)=Cc2ccccc21 68568795 SOKYZLBJLDLMTR-GFCCVEGCSA-N 206.288 4.344 0 40 BIAB Nc1ccc(Cl)cc1-c1ccc(Cl)cc1 88123284 IGUSYGKTIXSBBV-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB in-vitro c1ccc2c(c1)N=C1CCC[C@H]1C1(CCCC1)N2 288945 ZMAQKOYZRKTVQG-GFCCVEGCSA-N 240.350 4.298 0 40 BIAB Cc1ccc2[nH]c(-c3ccc(F)cc3)cc2c1 1519630 AMSSUBJBWKGNOX-UHFFFAOYSA-N 225.266 4.282 0 40 BIAB CCCCN[C@@H](C)c1ccccc1OCCCC 66181948 NWIMAMHHDUDWGO-AWEZNQCLSA-N 249.398 4.316 0 40 BIAB Oc1ccc2ccccc2c1C1SCCS1 166002 NPUDWXFFNTZTMS-UHFFFAOYSA-N 248.372 4.024 0 40 BIAB in-vitro CC(=O)[C@@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 1589970 MUOGGUQEQVKTFQ-GUTXKFCHSA-N 222.372 4.208 0 40 BIAB Cc1ccc(SCCOc2ccccc2)cc1 3470123 ISZIUYSZSKGNLP-UHFFFAOYSA-N 244.359 4.166 0 40 BIAB C1=C[C@H](c2cnc3ccccc3c2)CCC1 34160832 ZGYHMYVTIXYATQ-LBPRGKRZSA-N 209.292 4.059 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cc(C)ccc1OC 36822688 KOQAXINORALIFG-CYBMUJFWSA-N 248.366 4.403 0 40 BIAB Fc1ccc2nc(Cc3ccccc3)sc2c1 45920116 JNJAUGMLQCIFPZ-UHFFFAOYSA-N 243.306 4.026 0 40 BIAB Cc1csc2nc(-c3ccc(Cl)cc3)cn12 151892 AWUGHKJQEZQSHE-UHFFFAOYSA-N 248.738 4.025 0 40 BIAB CCCCC[C@]1(C)OC[C@@H](c2ccccc2)O1 1677455 LVPFLTBHVPIDSH-LSDHHAIUSA-N 234.339 4.071 0 40 BIAB CCC(CC)NCc1ccc(Cl)c(Cl)c1 6584738 RGVOLMWGPLGXFB-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB CC(C)(C)c1ccc([C@@H](N)c2cccs2)cc1 19841947 ADERWJMDIQNWIG-CQSZACIVSA-N 245.391 4.094 0 40 BIAB Cc1ccc2c(c1)Nc1ccccc1S2 32249836 BXXQZMJEARUBHO-UHFFFAOYSA-N 213.305 4.203 0 40 BIAB CCCN[C@H](C)c1ccc(OC2CCCC2)cc1 34819760 BGXGQHVSLSJEKO-CYBMUJFWSA-N 247.382 4.069 0 40 BIAB Cc1c(C)c(C)c(C(=O)CC(C)C)c(C)c1C 36940186 HJOUIMKMUTWODK-UHFFFAOYSA-N 232.367 4.458 0 40 BIAB C[C@H](N)c1cccc(-c2cccc(Cl)c2)c1 44367330 WMALXQVUNPHXRD-JTQLQIEISA-N 231.726 4.027 0 40 BIAB Cc1cccc(-c2ccc(Br)cc2)c1 1694414 AGEVVNFQGNTFFA-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CC[C@@]1(C)CC(C)(C)c2ccc(C)cc21 1747510 PLILRPNRIQSPRZ-HNNXBMFYSA-N 202.341 4.344 0 40 BIAB Cc1cccc(Oc2c(N)cccc2Cl)c1C 14629244 TUMSDHHHJQPWSZ-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CC[C@@H](C(=O)c1sccc1C)c1ccccc1 42728609 VBUAXXHLXCLLIN-CYBMUJFWSA-N 244.359 4.433 0 40 BIAB Cc1cccc2nc(-c3ccccc3Cl)oc12 73639032 RYXIDDIBGORYLB-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB Clc1cccc(/C=C/COc2ccccc2)c1 17005679 CUFOLRVQQDUPKV-FNORWQNLSA-N 244.721 4.432 0 40 BIAB CCC(CC)C(=O)c1ccccc1OC(C)C 169282714 ANKIKFPRODNERG-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB Oc1c(-c2ccccc2Cl)[nH]c2ccccc12 5948678 KJCBFUKSKPTMDR-UHFFFAOYSA-N 243.693 4.194 0 40 BIAB CCCNc1ccccc1Oc1ccccc1 20554476 WKFFAFXYFUWVNH-UHFFFAOYSA-N 227.307 4.301 0 40 BIAB C1CCC(c2noc(C3CCCCC3)n2)CC1 22109081 SODOCFPIOAUEDG-UHFFFAOYSA-N 234.343 4.165 0 40 BIAB Cc1ccc(-c2csc(-c3ccco3)n2)s1 25204712 PXKPNRBCXSHGJL-UHFFFAOYSA-N 247.344 4.440 0 40 BIAB CC1(C)CC2(CCCCC2)NCc2ccccc21 2134137 GQVKSTMGJSYOTF-UHFFFAOYSA-N 243.394 4.160 0 40 BIAB biogenic C[C@H]1CCC2=C(C1)c1ccc(O)cc1OC2(C)C 4900580 PHCFWLPTJLDXID-JTQLQIEISA-N 244.334 4.137 0 40 BIAB Fc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 21005473 NLZSFSBKUPVQAA-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CC(=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 34283900 KEKVDFRIGRPWHT-UHFFFAOYSA-N 244.721 4.139 0 40 BIAB Clc1ccc2cccc(Br)c2c1 71256611 DVVPHXPGHQNPNW-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB c1ccc(CN2CCCC[C@H]2c2ccoc2)cc1 72221623 VTLBGUCBZSHKNY-INIZCTEOSA-N 241.334 4.007 0 40 BIAB CCCCC(O)(CCCC)C(C)(C)C 1587729 VWJMMYAEFAFWEJ-UHFFFAOYSA-N 200.366 4.144 0 40 BIAB C[C@@H]1CC[C@@](C)(C(=O)Cc2ccccc2)C1(C)C 3845938 HIAZWIMMBMMADB-DYVFJYSZSA-N 244.378 4.261 0 40 BIAB biogenic Cc1c(Cl)cc(Cl)c2c1CC(C)(C)O2 4974913 VWHROUMDUGPWIP-UHFFFAOYSA-N 231.122 4.015 0 40 BIAB Cc1ccc(C(=O)CCC2CCCC2)s1 36942604 ONKBSFMBGTUSBK-UHFFFAOYSA-N 222.353 4.210 0 40 BIAB CC1CC(CNc2cccc3ccccc23)C1 85393810 CMFUBVQTIAWWHX-UHFFFAOYSA-N 225.335 4.298 0 40 BIAB CC(C)[C@@H]1C=C[C@](C)(/C=C/N2CCCC2)CC1 104097643 DPFLGQOTXRIKNK-FCEHDVOZSA-N 233.399 4.224 0 40 BIAB CC1=CCC[C@@H](C)C=C[C@@H](C(C)(C)O)CC1 709941484 ZVZPKUXZGROCDB-KGLIPLIRSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro Cc1cc2ccccc2cc1C(=O)c1ccccc1 1602472 FHRVZEAHNWZGRW-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB Cc1nc(C23CC4CC(CC(C4)C2)C3)c(C)s1 3900097 YWROOVRVXMYNHZ-UHFFFAOYSA-N 247.407 4.228 0 40 BIAB Cc1cc(Cl)c2ccc3c(c2n1)CCCC3 37507597 KMABJVOCKJADAB-UHFFFAOYSA-N 231.726 4.075 0 40 BIAB COc1ccc2c(Cl)c(C(C)C)c(C)nc2c1 95534970 AJTKCDJINCVZJC-UHFFFAOYSA-N 249.741 4.329 0 40 BIAB Cc1ccc2nc(-c3cc4ccccc4o3)cn2c1 489919 QGCQVVQGCAULAW-UHFFFAOYSA-N 248.285 4.056 0 40 BIAB biogenic CCCCN(CCCC)C(=O)c1ccccc1C 1768561 WCIGOPWNVVZWOT-UHFFFAOYSA-N 247.382 4.037 0 40 BIAB CCCC[C@H](CC)C(=O)Oc1cc(C)ccc1C 2061740 SAIRMMIMGALNLQ-AWEZNQCLSA-N 248.366 4.425 0 40 BIAB Cc1nc(-c2ccccc2Cl)sc1C 34583835 HHJXCIMZYVQSKP-UHFFFAOYSA-N 223.728 4.080 0 40 BIAB Cc1cc(C)c(C(=O)C2CCCCC2)cc1C 84511446 OYABAUWXXBKUMP-UHFFFAOYSA-N 230.351 4.375 0 40 BIAB Cc1cc2c(cc1C)[C@H]1c3ccccc3[C@@H]3[C@@H]2[C@H]31 104253675 YTEILTGOYVJAMB-TVFCKZIOSA-N 232.326 4.260 0 40 BIAB C/C=C/C(=O)c1ccc(C(F)(F)F)c(Cl)c1 381557839 PGYYPHRBZAJVNP-NSCUHMNNSA-N 248.631 4.118 0 40 BIAB Cc1cccc(CCC(=O)c2cccc(C)c2)c1 2516412 ZWHNVGZNCZXIPT-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC(C)c1cccc2cc([C@H](C)O)c(Cl)nc12 11727547 GKYGMJSXWHEHGX-VIFPVBQESA-N 249.741 4.065 0 40 BIAB Fc1ccccc1NCc1ccc(Cl)s1 20052468 OHTZGGJUAVUTDH-UHFFFAOYSA-N 241.718 4.153 0 40 BIAB CC[C@H](C)C(=O)c1c(Cl)cccc1Cl 229249160 IQHBKNZCPHHICE-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB CC(C)c1ccc([C@@H](CC(=O)O)C(C)C)cc1 11628849 NHFNNNYLINKQKW-AWEZNQCLSA-N 234.339 4.024 0 40 BIAB in-vitro CC(C)c1ccc(Oc2ccccc2N)cc1 14629171 KYLGUIZJNDRKKH-UHFFFAOYSA-N 227.307 4.185 0 40 BIAB Cc1ccc(C(=O)CC(C)(C)C)c(Cl)c1 389369635 KEUSEVJOCKMMEG-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCCCCCC(=O)Nc1c(C)cccc1C 5978085 GRCOAEGUMJPTQI-UHFFFAOYSA-N 233.355 4.212 0 40 BIAB CC(C)CCOc1ccc(Cl)cc1S 95740019 KVXCMPPOUDINGV-UHFFFAOYSA-N 230.760 4.054 0 40 BIAB CCCCC[C@H]1CC[C@H](CCC(=O)O)CC1 100074503 CWOFWNKARJIFNI-BETUJISGSA-N 226.360 4.238 0 40 BIAB CCCCCc1ccc(C)cc1OC(=O)CC 1866932 SKLNERWNXPYZHO-UHFFFAOYSA-N 234.339 4.043 0 40 BIAB Cc1ccc(-c2nc3ccc(C)c(C)c3o2)cc1 62532488 KSKCOVQBVBHVGC-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CCO[C@H](CC(C)C)c1ccc(S)cc1 72220252 CCJVXLYTDZNMQN-CYBMUJFWSA-N 224.369 4.099 0 40 BIAB CC1=CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C 100300972 IRAQOCYXUMOFCW-BHPKHCPMSA-N 204.357 4.415 0 40 BIAB biogenic,in-vitro CC1=CCC[C@@H](C)C=C[C@H](C(C)(C)O)CC1 255287919 ZVZPKUXZGROCDB-ZIAGYGMSSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro CCCC[C@H](CC)OC(=O)c1ccccc1C 1670481 KTSONXCVSPUHDX-ZDUSSCGKSA-N 234.339 4.121 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1cccc(C)c1 2057789 DKVPUDJGBIFWOX-ZDUSSCGKSA-N 233.355 4.150 0 40 BIAB Fc1ccc(-c2nc3ccccc3s2)cc1 507650 MWIDLEVLPMTJDU-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CC(C)N[C@@H](C)c1cc(Cl)ccc1Cl 19880627 GILSBDGKPHUJOW-QMMMGPOBSA-N 232.154 4.052 0 40 BIAB Clc1csc(CNc2ccccc2)c1 86331983 BTNGWOFUSZMGOX-UHFFFAOYSA-N 223.728 4.014 0 40 BIAB CC(C)c1nc(Cl)c2cccc(Cl)c2n1 90766528 SCXYSNWDGBRDGO-UHFFFAOYSA-N 241.121 4.060 0 40 BIAB CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)c1ccccc1O 4023027 LIZPVLROUSCWGB-WQGACYEGSA-N 230.351 4.106 0 40 BIAB C[C@H]1CCCCCCCCCCCOC1=O 4026626 XAWSKPSSJADZMX-ZDUSSCGKSA-N 226.360 4.080 0 40 BIAB biogenic CC[C@H](C)C(=O)c1cc(Cl)ccc1Cl 37378207 HUOLPQHZKGGWHG-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB Cc1cc(C=O)c(C)c2c1sc1ccccc12 1707255 XQJKKQKGRYUDDQ-UHFFFAOYSA-N 240.327 4.484 0 40 BIAB CCCOC(=O)/C=C\CCCC1CCCCC1 31773103 IWGVUQBRKNWJCG-WQLSENKSSA-N 238.371 4.246 0 40 BIAB CC(C)c1csc2nc(Cl)nc(Cl)c12 41582561 ZMWIFZKOLAALJS-UHFFFAOYSA-N 247.150 4.122 0 40 BIAB Cc1ccccc1C(=O)[C@@H]1CCC[C@@H](C)C1 44979746 YVACPWCVELGCKB-DGCLKSJQSA-N 216.324 4.004 0 40 BIAB in-vitro Cc1cccc(-c2cccc(C(F)(F)F)c2)n1 98095447 PWWSLTGKRGOQGI-UHFFFAOYSA-N 237.224 4.076 0 40 BIAB in-vitro C/C1=C\CC[C@@H](C)/C=C/[C@@H](C(C)(C)O)CC1 105574220 ZVZPKUXZGROCDB-PPJZYAMESA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro C(=C/c1cccs1)\c1ccc2ccccc2n1 5127912 MDOIVCTVWNZGGC-MDZDMXLPSA-N 237.327 4.467 0 40 BIAB CCCCC(=O)c1cc(Cl)ccc1C 95916603 ZHKPQRUJHYEAMC-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB FC(F)c1ccc(C(F)(F)F)c(Cl)c1 112731837 RMCKMDQLGUIEBR-UHFFFAOYSA-N 230.563 4.296 0 40 BIAB CC(C)(C)c1ccc(Cl)c(Cl)c1 114615791 ATUOYXFVUMWRHF-UHFFFAOYSA-N 203.112 4.291 0 40 BIAB CC[C@@H](OC(C)=O)[C@H]1C[C@H](C(C)C)CC[C@@H]1C 4705622 BNFRVZOBLFVTBY-PMOUVXMZSA-N 240.387 4.037 0 40 BIAB CCCCN[C@H](C)c1ccc(O[C@@H](C)CC)cc1 66181897 ZDYKFYCFYGRERS-UONOGXRCSA-N 249.398 4.315 0 40 BIAB C1=CCC(c2ccccc2)(c2ccccc2)C=C1 68568672 KCFUWVJMZHVDAY-UHFFFAOYSA-N 232.326 4.489 0 40 BIAB CCCCN[C@@H](C)c1cccc(OCC(C)C)c1 225163744 VIKRRBSENRUNFO-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB c1ccc2c(c1)Cc1ccc3ccccc3c1-2 1570221 FRIJWEQBTIZQMD-UHFFFAOYSA-N 216.283 4.411 0 40 BIAB biogenic,in-vitro CC(C)=CCC/C(C)=C/C[C@H]1CCCC1=O 5158603 ZNSALEJHPSBXDK-JWAFFJSPSA-N 220.356 4.438 0 40 BIAB endogenous,in-man CC[C@@H](C)C(=O)c1cccc2ccccc12 70650520 FYDBDMBLJKKIKJ-LLVKDONJSA-N 212.292 4.069 0 40 BIAB CCC[C@H]1O[C@](C)(c2ccccc2)OC[C@@H]1CC 4410464 HAYVOSGEKWGTKM-NUEKZKHPSA-N 248.366 4.101 0 40 BIAB CCCCO[C@@H](C1=CCCCC1)C(C)C 4863052 OVZPRUORQDKLAY-CQSZACIVSA-N 210.361 4.328 0 40 BIAB Cc1nc(-c2oc3ccccc3c2C)cs1 7763311 QWGJVLNDLMXAPQ-UHFFFAOYSA-N 229.304 4.173 0 40 BIAB CC(C)[C@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12655924 WUODFZJMRMJWIS-LVQVYYBASA-N 234.383 4.327 0 40 BIAB CC(C)(C)c1ccc(Oc2ccccc2N)cc1 14629169 YGZXSSOPRWYUMO-UHFFFAOYSA-N 241.334 4.359 0 40 BIAB CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O 1531959 ZSCRTFONTNMQBL-NTUHNPAUSA-N 246.350 4.333 0 40 BIAB in-man CCCC(=O)O[C@@H]1CCCC[C@@H]1c1ccccc1 1695534 QSNMQQDVFWNDNI-HUUCEWRRSA-N 246.350 4.056 0 40 BIAB c1ccc(CCc2ccnc3ccccc23)cc1 1706342 JGVZDKXJGZQANY-UHFFFAOYSA-N 233.314 4.020 0 40 BIAB CC1=CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C 3120911 IRAQOCYXUMOFCW-KYEXWDHISA-N 204.357 4.415 0 40 BIAB CO[C@H](c1ccccc1)[C@@H](C)c1ccccc1 4600353 RCMWOKYADLDSPX-BBRMVZONSA-N 226.319 4.178 0 40 BIAB Cc1ccc(C)c([C@@H](O)c2ccccc2Cl)c1 48453702 NYYKGLXTYCNILZ-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB CSc1cccc(C(=O)C2CCCCC2)c1 382676653 USNDMOOPDVKRLA-UHFFFAOYSA-N 234.364 4.172 0 40 BIAB CCCCC/C(=C\c1ccccc1)C1OCCO1 4692665 QRLVASUEHQEDHE-FYWRMAATSA-N 246.350 4.023 0 40 BIAB c1ccc2oc(-c3cnc4ccccc4n3)cc2c1 16525746 VWCZNJVJXRSRQD-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB CC(C)(C)CNc1cccc2c(O)cccc12 41120722 BFAYNLLUHPESNU-UHFFFAOYSA-N 229.323 4.003 0 40 BIAB COc1ccc(OC)c(C2=CCCCCC2)c1 1727804 HVZCBFKJALTTRH-UHFFFAOYSA-N 232.323 4.051 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@@H](C)[C@H](C)[C@@H]2C 4539112 OQUVPHSQQNFIRQ-DCAQKATOSA-N 216.324 4.054 0 40 BIAB CCCCN[C@H](C)c1ccc(OCC(C)C)cc1 21016973 JKKNCVJKWPIUHY-CQSZACIVSA-N 249.398 4.172 0 40 BIAB CCCCCCOc1cccc(N(CC)CC)c1 59159108 SIKHCVBXOVKOTL-UHFFFAOYSA-N 249.398 4.492 0 40 BIAB C=Cc1cnc(SCc2ccccc2)c(C)c1 72222421 YVMAXZVNZVFGRM-UHFFFAOYSA-N 241.359 4.325 0 40 BIAB CC(C)Cn1c(=S)[nH]c2ccc(Cl)cc21 95532038 JGHBVWDDKGPIQA-UHFFFAOYSA-N 240.759 4.008 0 40 BIAB CC[C@@H](C)N[C@@H](C)c1cccc(OCC(C)C)c1 225165700 ZGUFLFKKDYJOLA-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB CCCCC[C@@]1(C)OC[C@H](c2ccccc2)O1 1677456 LVPFLTBHVPIDSH-CABCVRRESA-N 234.339 4.071 0 40 BIAB CC(=O)O[C@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C 6037501 OAKWLQFVIYUNRW-SCRDCRAPSA-N 240.387 4.181 0 40 BIAB CCNCc1ccc(-c2cccc(Cl)c2C)o1 7539002 MBHHFCINVYUUCL-UHFFFAOYSA-N 249.741 4.018 0 40 BIAB c1ccc2c(-c3csc(C4CC4)n3)c[nH]c2c1 28334799 OMMXMHMAAFACTM-UHFFFAOYSA-N 240.331 4.169 0 40 BIAB Cc1ccc(N)c(Sc2ccc(Cl)cc2)c1 87150566 HGHGMHDBLQMWLU-UHFFFAOYSA-N 249.766 4.382 0 40 BIAB Cc1ccc(F)cc1-c1cccc(S)c1 95728346 XGEGAQROHLVUDZ-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CC1=C[C@@H](C)[C@H](CNc2ccccc2)[C@@H](C)C1 4718864 SMWWVQKQXJKMRK-YCPHGPKFSA-N 229.367 4.337 0 40 BIAB N#[N+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 5749186 OBUHATYQFHFCRT-UHFFFAOYSA-N 241.114 4.209 0 40 BIAB CC(C)CN[C@H](C)c1cccc(OCC(C)C)c1 225164328 PFVKEPCIMNGEBL-CQSZACIVSA-N 249.398 4.028 0 40 BIAB Cc1cc(F)ccc1C(=O)c1ccccc1Cl 55200406 FRNNRRYMKZVMPB-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCC(CC)C(=O)c1cccc(Cl)c1C 220278403 RCCUAFXHIDDGAM-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCn1c2ccccc2c2ccc(C(C)=O)cc21 1710638 DYGPYWZPEAPNNU-UHFFFAOYSA-N 237.302 4.017 0 40 BIAB Cc1ccc(-c2nc3ccccc3o2)cc1Cl 20154432 XRUXDHOCEXKNMT-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(C)c2ccccc12 79904084 NXDYXAVLLDSQQR-LLVKDONJSA-N 226.319 4.377 0 40 BIAB CCN(Cc1ccccc1)[C@@H](C)c1ccccc1 95964668 QACKVCDKCRTLIK-HNNXBMFYSA-N 239.362 4.270 0 40 BIAB CC(C)(C)c1cc(N)c(-c2ccccc2)s1 2577971 KLTAGHODUCDSBZ-UHFFFAOYSA-N 231.364 4.295 0 40 BIAB CCCCc1ccc(-c2ccccc2)nc1 3108580 NHAVSAOASSCFES-UHFFFAOYSA-N 211.308 4.091 0 40 BIAB Cc1cc(Oc2cccc(C(C)C)c2)ccc1N 14630847 SOIPIEDAWLMXIZ-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1 1695532 QSNMQQDVFWNDNI-LSDHHAIUSA-N 246.350 4.056 0 40 BIAB c1ccc2c(c1)N=C1CCC[C@@H]3CCCC[C@]123 5029391 JTCMWTJKOOOHCD-BLLLJJGKSA-N 225.335 4.385 0 40 BIAB Cc1cc2c(c(C)n1)Cc1ccc3ccccc3c1-2 5337060 BJBXGNJUUOBXHI-UHFFFAOYSA-N 245.325 4.423 0 40 BIAB Cc1ccc(SCc2cccc(F)c2)cc1 6923573 WBZIASFKRYIKMU-UHFFFAOYSA-N 232.323 4.426 0 40 BIAB CC(C)c1ccccc1Oc1ccccc1CO 20435440 PPMFMDVFWHTDLF-UHFFFAOYSA-N 242.318 4.095 0 40 BIAB CC1=C[C@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 71785868 BYUGMMVWPCHDPA-RQJHMYQMSA-N 242.215 4.164 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccc(F)c1F 165699682 LYZDFDPSLDPKNJ-JTQLQIEISA-N 240.293 4.364 0 40 BIAB COc1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C 39338689 JTILSNFKCZCROG-UHFFFAOYSA-N 248.366 4.103 0 40 BIAB CC(C)c1cc(O)c(C(C)(C)C)cc1Cl 1687213 ARJNEDGSQOIUDC-UHFFFAOYSA-N 226.747 4.467 0 40 BIAB CC(C)(C)c1ccc([C@H](N)c2cccs2)cc1 19841950 ADERWJMDIQNWIG-AWEZNQCLSA-N 245.391 4.094 0 40 BIAB CC(C)c1ccc(Oc2ccc(C=O)o2)cc1 20274328 OGWPQDINOXDPFK-UHFFFAOYSA-N 230.263 4.008 0 40 BIAB CCCOc1cccc(CNc2ccccc2)c1 33469452 DCHULDYOFNYJOO-UHFFFAOYSA-N 241.334 4.088 0 40 BIAB COc1ccc2cc(C(=O)CC(C)C)ccc2c1 49955618 IEPMHNCIEFEXJE-UHFFFAOYSA-N 242.318 4.077 0 40 BIAB Cc1cccc(C(=O)c2ccc(C)c(Cl)c2)c1 95916388 YOOJKTRENOVEQP-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Clc1ccc(CSc2ccccc2)cn1 19845468 LDCJMNOYLQUVEL-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB CC(C)[C@H](C)NCc1ccc(Cl)cc1Cl 20306212 ULWXAPWNOKBCDI-VIFPVBQESA-N 246.181 4.128 0 40 BIAB COc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C 164105205 GYADTWLGMFGFMN-GFCCVEGCSA-N 248.366 4.340 0 40 BIAB c1ccc([C@H]2CC[C@H]2c2ccccc2)cc1 2384326 AERGGMDNGDDGPI-IYBDPMFKSA-N 208.304 4.348 0 40 BIAB endogenous,in-man Cc1ccc(Sc2ccc(N)cc2)cc1C 3317437 VSXXNOFOEFIDMW-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CC(C)c1ccc(NCc2ccco2)cc1 19912352 MFVIWPOSNPUNBZ-UHFFFAOYSA-N 215.296 4.015 0 40 BIAB O=Cc1ccc(Sc2ccc(Cl)cc2)cc1 4550882 FIARHGLPZDXHLJ-UHFFFAOYSA-N 248.734 4.304 0 40 BIAB Fc1ccc(NCCc2ccccc2)cc1Cl 19738011 ACQQPRRJBRWVNO-UHFFFAOYSA-N 249.716 4.134 0 40 BIAB Clc1ccc2cc(-c3ccccc3)[nH]c2c1 39076540 OBCVUTCTTKCQRR-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB CC(C)c1ccccc1C(=O)Cc1ccccc1 385676788 FRZKYBRUJWKMEF-UHFFFAOYSA-N 238.330 4.235 0 40 BIAB CSCCC(=O)c1c(C)ccc2ccccc12 575358615 WNNIYISWQNDTIE-UHFFFAOYSA-N 244.359 4.084 0 40 BIAB CCOc1ccccc1C1=CCCCCC1 1727805 JBFJMGAAEMDYPH-UHFFFAOYSA-N 216.324 4.433 0 40 BIAB Cc1ccc(C(C)c2ccc(C)cc2)cc1 1846579 IDONYCOFOUUWLB-UHFFFAOYSA-N 210.320 4.455 0 40 BIAB CCCCCC[C@H](C)Oc1ccccc1N 8702411 UUHFCEOPYMHCEI-LBPRGKRZSA-N 221.344 4.007 0 40 BIAB C/C=C\c1cc(C)cc(C)c1OC/C=C/C 17003591 LSTGLRBHALRHEI-YMBWGVAGSA-N 216.324 4.291 0 40 BIAB CC1=C(CC[C@@H](C)O)[C@H](/C(C)=C\C(C)C)CC1 17300433 BPJQMTYSVLGTTB-LPIOIXHQSA-N 236.399 4.476 0 40 BIAB CC(C)c1ccc(NCc2ccccc2)cc1 21012229 QIVZRQIPXLIZCN-UHFFFAOYSA-N 225.335 4.422 0 40 BIAB CC(C)(C)c1ccc2[nH]c3cnccc3c2c1 38417562 FHKNSIAQCKKBLY-UHFFFAOYSA-N 224.307 4.014 0 40 BIAB CCCC(CCC)C(=O)Nc1cccc(C)c1 8714268 FTXMUGLJIKSYQK-UHFFFAOYSA-N 233.355 4.150 0 40 BIAB CCCN[C@H](C)c1ccc(Cl)cc1Cl 19807396 SRYYAZUDCVNILD-MRVPVSSYSA-N 232.154 4.054 0 40 BIAB Cc1cc(C)c2oc(-c3ccccc3F)nc2c1 22337787 ZETGUOSPCLPVEV-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CCc1csc(C(C)(C)c2ccccc2)n1 95455748 DEVGLMYNZMCUND-UHFFFAOYSA-N 231.364 4.031 0 40 BIAB CSc1cccc(-c2cccc(C)c2)c1 95729831 PDDBFXMWLRKIIF-UHFFFAOYSA-N 214.333 4.384 0 40 BIAB Cc1cccc(Oc2ccc(Cl)cc2N)c1 3886702 KBUUENZGTGZADQ-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB FCCCOc1ccc(-c2ccccc2)c(F)c1 4013948 OUBQHDCAGIVXTI-UHFFFAOYSA-N 248.272 4.231 0 40 BIAB Cc1cccc(C(=O)c2cc(C)c(C)cc2C)c1 84536528 TXMBZLMOGDSCIA-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB C[C@@H]1CC=C2C=C(Cl)C=C[C@]2(C)[C@@H]1C 90483504 PTTIUGBTIBUEMF-GIPNMCIBSA-N 208.732 4.288 0 40 BIAB Fc1cc(Cl)c(OC(F)(F)F)c(Cl)c1 95215757 QYLAKTXSONCQBV-UHFFFAOYSA-N 248.990 4.031 0 40 BIAB CCn1c(C)c(C)c2c3ccccc3ccc21 96346798 KYAIGICLCJJTBA-UHFFFAOYSA-N 223.319 4.431 0 40 BIAB Cc1c(C(=O)C(F)F)cccc1-c1ccccc1 575243166 UXTOJCLYGBNYKV-UHFFFAOYSA-N 246.256 4.110 0 40 BIAB CC(C)c1cc2cc(Br)ccc2o1 1705282 YNDKQFKOMRVQAC-UHFFFAOYSA-N 239.112 4.319 0 40 BIAB CC(C)/C=C1\CCCC[C@H]1NC1CCCCC1 2271580 NAEBAWFRAHQZMM-WCRPCQDQSA-N 235.415 4.434 0 40 BIAB CC[C@@H](C(=O)c1cccs1)c1ccccc1 3846959 CMCPLBLWTDAHEW-GFCCVEGCSA-N 230.332 4.125 0 40 BIAB biogenic CCCCC[C@H](C)Oc1ccc(Cl)cc1N 8730355 MRHLFJWBNFPBHN-JTQLQIEISA-N 241.762 4.270 0 40 BIAB CCC(CC)(CN)c1ccc(Cl)c(Cl)c1 37934543 JZTBHJVBWOYXCN-UHFFFAOYSA-N 246.181 4.010 0 40 BIAB in-vitro FC(F)c1cccc(C(F)(F)F)c1Cl 66323210 IWONFAWJWQBNGY-UHFFFAOYSA-N 230.563 4.296 0 40 BIAB C1=C(c2ccccc2)CCc2ccccc21 1689882 CGCRJJZWGYGLHB-UHFFFAOYSA-N 206.288 4.173 0 40 BIAB O=Cc1ccc2cccc(-c3ccccc3)c2c1 38889959 XVFWRNCOMRDLHK-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB FC(F)=C(c1ccccc1)c1ccc(F)cc1 66055345 ANXOZOZWHNFHPZ-UHFFFAOYSA-N 234.220 4.482 0 40 BIAB Cc1cccc(C(=O)CC(C)(C)C)c1Cl 389362009 FATBIILTIIRKPV-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCc1c(-c2ccccc2)n(C)c2ccccc12 39617991 AAFIOVQSKWLCRQ-UHFFFAOYSA-N 235.330 4.408 0 40 BIAB Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1 98175332 BTRFHTVZJXLSIM-UHFFFAOYSA-N 237.224 4.076 0 40 BIAB Fc1ccccc1-c1nc2ccccc2s1 19638 IGKJUTSXNFGQOX-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CC(C)=CCC/C(C)=C\C1OCC(C)(C)CO1 4727115 SWMSVAUOTBOQRU-LCYFTJDESA-N 238.371 4.078 0 40 BIAB CC1(C2=NO[C@@H](c3ccccc3)C2)CCCCC1 5303003 OMRKIXUIRDJQTA-CQSZACIVSA-N 243.350 4.474 0 40 BIAB C[C@@H](CC(=O)c1cccs1)CC(C)(C)C 36942497 AIDJUBJDYKFNRW-JTQLQIEISA-N 224.369 4.393 0 40 BIAB CCCC[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O 95864334 KJVLOGOYRVZZRZ-RFQIPJPRSA-N 238.371 4.094 0 40 BIAB Cc1ccc([C@@H]2OCC(C)(C)[C@@H](C(C)C)O2)cc1 1628429 KQGDOXCJKILOGL-HUUCEWRRSA-N 248.366 4.091 0 40 BIAB Cc1cc2c(cc1C)CN(c1ccccc1C)C2 6334577 DADSFEZJPMDMLK-UHFFFAOYSA-N 237.346 4.132 0 40 BIAB Cc1cc(C)cc(Nc2nc(C)c(C)s2)c1 8133596 OUBIXXJKBVTWEW-UHFFFAOYSA-N 232.352 4.120 0 40 BIAB Cc1cc(Oc2ccccc2Cl)ccc1N 14630807 XFSBIDDVDYJUBI-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Cc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 22334525 NFXBGEBXDTYVKL-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CC(=O)O[C@@H](C)/C=C\C1=C(C)CCCC1(C)C 31331685 WODKSVNXBYBTQC-LAUAKBEESA-N 236.355 4.021 0 40 BIAB CC(C)=C[C@@H]1CC(=O)[C@]1(C)Sc1ccccc1 1630006 NQSBNNWHZPHDBL-IUODEOHRSA-N 246.375 4.093 0 40 BIAB CCC[C@@H](C)C(=O)c1cc(F)c(Cl)c(F)c1 382677449 YPFGSHWXMCVLLA-SSDOTTSWSA-N 246.684 4.237 0 40 BIAB ClC12CCC(c3ccccc3)(CC1)CC2 1872308 ZHWPZWVGLRJGPD-UHFFFAOYSA-N 220.743 4.270 0 40 BIAB Cc1ccc(C)c(C(=O)c2cccc(Cl)c2)c1 11631604 IIHJSZYDAHAITL-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1cc(Cl)ccc1NCc1ccccc1F 20552158 XRAFEGNVWVMSIR-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC(C)(C)SCC(=O)c1cccc(Cl)c1 34981022 MLCYGURCOXURRV-UHFFFAOYSA-N 242.771 4.054 0 40 BIAB CC(C)(C)c1ccc(CC(F)(F)F)cc1 66329343 STPMICGFHGLCSI-UHFFFAOYSA-N 216.246 4.089 0 40 BIAB O=PCC(c1ccccc1)c1ccccc1 81198497 DZHVIIBRUKMVIB-UHFFFAOYSA-N 228.231 4.110 0 40 BIAB Fc1ccc(-c2cc(-c3cccs3)on2)cc1 216666177 SILJOKUNBGYBJR-UHFFFAOYSA-N 245.278 4.209 0 40 BIAB CC[C@@H](C)C[C@@H](C)C1=NC(C)(C)C[C@H](C)O1 5160879 JHSZTBDCSDUEOJ-UTUOFQBUSA-N 225.376 4.045 0 40 BIAB CCC(C)(C)NCc1ccc(Cl)cc1Cl 13717882 OFLCYJYBXSEIIF-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB CC1=Nc2ccccc2N=C2C[C@H](C)CC(O)=C12 18222697 OWYBVSCMIYKEGQ-VIFPVBQESA-N 240.306 4.107 0 40 BIAB Cc1cc(Cl)c2[nH]c(-c3ccccc3)cc2n1 34522321 SKEPJLRNZROUFQ-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(F)c1Cl 233326729 SLEMVBMOXWWIOW-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CC(C)c1ccccc1NC(=O)c1cccs1 904141 BGXORENMMDLXAM-UHFFFAOYSA-N 245.347 4.124 0 40 BIAB CCCC[C@@H](CC)Oc1c(N)cccc1Cl 8730290 SQTHXQVCFGIRBJ-SNVBAGLBSA-N 241.762 4.270 0 40 BIAB O=C(CCC1CCCC1)c1ccc(Cl)cc1 35966143 SOWQNBFLAFMYDN-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB CCCc1ccc([C@H](O)c2ccc(C)s2)cc1 40255857 VIXUFZHGVFPIMV-HNNXBMFYSA-N 246.375 4.091 0 40 BIAB Nc1ccc(Cl)cc1-c1cccc(Cl)c1 88123346 AZRQVVVFCJYESL-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB CC1=C[C@@H](C)[C@@H](CNc2ccccc2)[C@H](C)C1 101125782 SMWWVQKQXJKMRK-IIAWOOMASA-N 229.367 4.337 0 40 BIAB Cc1c(-c2nc3ccccc3[nH]2)[nH]c2ccccc12 35326 UMLBDNDVEDWOLM-UHFFFAOYSA-N 247.301 4.020 0 40 BIAB CCCC[C@@H](CC)C/C=C(/C)OC(C)=O 1562435 AWJAMHMDEHFHNX-PRWOLLLXSA-N 212.333 4.060 0 40 BIAB CC(C)N(c1ccc(O)c2ccccc12)C(C)C 1589002 VUFSEYPWJZQJGX-UHFFFAOYSA-N 243.350 4.169 0 40 BIAB CCCC[C@@H](CC)COc1ccc(C(C)=O)cc1 3887432 YUMOBFWFAISUNO-CQSZACIVSA-N 248.366 4.484 0 40 BIAB in-vitro CC(C)C(=N)Nc1ccc(Cl)c(Cl)c1 31624045 ISLCBLITDVRXMY-UHFFFAOYSA-N 231.126 4.039 0 40 BIAB Cc1nc(NC(C)C)ccc1SC(C)(C)C 72224059 MPFHGMLYXNTHNI-UHFFFAOYSA-N 238.400 4.101 0 40 BIAB CC1(C)CCc2[nH]c3ccc(Cl)cc3c2C1 83728661 WCHYQRUEDNZBFT-UHFFFAOYSA-N 233.742 4.336 0 40 BIAB COc1ccc(C(=O)CCC2CCCC2)c(C)c1 164550848 VBDGCDVQZRWEHF-UHFFFAOYSA-N 246.350 4.157 0 40 BIAB CCc1cc(C(=O)[C@@H](Cl)CC)ccc1Cl 382714357 JELKUYDAJOOMSG-JTQLQIEISA-N 245.149 4.103 0 40 BIAB Cc1cccc2c1NC1(CCCC1)C[C@@H]2C 1026028 MWSHMMNSPIRFFL-LBPRGKRZSA-N 215.340 4.227 0 40 BIAB CCCc1cccc(-c2ccccc2)c1O 1717267 HTGAGCRYUWWPNB-UHFFFAOYSA-N 212.292 4.012 0 40 BIAB c1ccc2c(c1)N=C1CCC[C@H]3CCCC[C@]123 5029387 JTCMWTJKOOOHCD-MLGOLLRUSA-N 225.335 4.385 0 40 BIAB CCCN[C@@H](C)c1ccccc1OC1CCCC1 34821298 BFULSYFYJFFEFX-ZDUSSCGKSA-N 247.382 4.069 0 40 BIAB FC(F)c1ccccc1OCc1ccccc1 90557563 KTMMTXOXSXLMJK-UHFFFAOYSA-N 234.245 4.203 0 40 BIAB CC(C)[C@@H]1CC[C@H](C)[C@H](Cc2ccccc2)C1=O 103211683 ZUEWPKYPDLURNO-BPUTZDHNSA-N 244.378 4.117 0 40 BIAB Cc1ccnc(Nc2ccc(C(C)(C)C)cc2)c1 199720503 XHAURAVDNDOSEO-UHFFFAOYSA-N 240.350 4.431 0 40 BIAB CCCCOc1ccc([C@@H](C)N[C@@H](C)CC)cc1 225168976 MMYLJSXKCLQHPH-UONOGXRCSA-N 249.398 4.315 0 40 BIAB CC(C)(C)c1[nH]c2ccccc2c1C(F)F 575629124 JWNVIFJCMHLKCP-UHFFFAOYSA-N 223.266 4.403 0 40 BIAB CCCCC[C@H](C)NC(=O)CCC1CCCC1 2744301 JXODAYBHLJGKHW-ZDUSSCGKSA-N 239.403 4.042 0 40 BIAB CCC[C@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12653690 OBNQXLKCOCUQDR-FPCVCCKLSA-N 234.383 4.471 0 40 BIAB Cc1cc(Cl)ccc1C(=O)C1CCCCC1 49828402 QMCFTWPFEOOBPK-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB CC1=C2[C@H](CC1)[C@H](C)CC[C@@H]1[C@@H]2C1(C)C 71618019 SPCXZDDGSGTVAW-LHMODEAPSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CC(C)(C)C(=O)c1cc(Cl)cc(F)c1Cl 308840184 YITOBVBMLMBDGW-UHFFFAOYSA-N 249.112 4.361 0 40 BIAB CCCCCC(=O)O[C@H](CC)CCCC 1874353 KDHWURFMXQEFPK-GFCCVEGCSA-N 214.349 4.079 0 40 BIAB CCC[C@@H]1OC2(CCC(C)CC2)OC[C@@H]1CC 4783390 KNEXJUKDVBTYRE-GQKFXUNGSA-N 240.387 4.135 0 40 BIAB c1ccc(C2=N[C@@H](c3ccccc3)CC2)cc1 16932112 PKUTWPCFQQEADZ-OAHLLOKOSA-N 221.303 4.011 0 40 BIAB c1ccc2c(c1)CCc1ccccc1N=N2 18120631 FKXNWSFIEGEDQM-UHFFFAOYSA-N 208.264 4.201 0 40 BIAB CCN(CC)c1ccc2c(=S)cc(C)oc2c1 218892407 PSRAGUPFMDXQHG-UHFFFAOYSA-N 247.363 4.317 0 40 BIAB CCCCCCc1ccc(C(=O)C(F)F)cc1 575243002 NZVDHZLUWKELSR-UHFFFAOYSA-N 240.293 4.257 0 40 BIAB CC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 29124468 VBAQVFCZCXSCIR-DZGCQCFKSA-N 232.367 4.003 0 40 BIAB in-vitro CCC(C)(C)C(=O)c1ccc(Cl)c(F)c1 43210803 TVYROUZNQKPRKZ-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CC[C@@H](C)C(=O)c1ccc2ccccc2c1 82561402 HEMUHXVZXGLBLY-LLVKDONJSA-N 212.292 4.069 0 40 BIAB CC=C1[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 101049844 UAZKUESGXACAKI-BQBZGAKWSA-N 242.215 4.164 0 40 BIAB CC(C)c1cc2nc(Cl)nc(Cl)c2s1 257890806 GPPOZDRAOJOQEB-UHFFFAOYSA-N 247.150 4.122 0 40 BIAB CC(C)(C)c1ccc(NC(=O)C2CCCC2)cc1 6846667 QSOSPBJYSIISQL-UHFFFAOYSA-N 245.366 4.113 0 40 BIAB Cc1ccc(C)c(Nc2nc(C)c(C)s2)c1 8164231 UFNNUNMDTNEDPY-UHFFFAOYSA-N 232.352 4.120 0 40 BIAB CNc1ccc(CSCc2ccccc2)cc1 1575390 CENCTNQZMLRKJP-UHFFFAOYSA-N 243.375 4.162 0 40 BIAB CCc1ccc(CN[C@H](C)c2ccccc2)cc1 6543138 YMPFNUWAZAMABC-CQSZACIVSA-N 239.362 4.100 0 40 BIAB CC(C)c1ccc(NCc2cccs2)cc1 19912346 XRWJLVUOMSXKHP-UHFFFAOYSA-N 231.364 4.484 0 40 BIAB CCC(CC)C(=O)c1ccc(SC)cc1 58016748 WZTYCTRJABVFNI-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB CC1=CC[C@H]2[C@@]3(C)CC[C@]2(C(C)C)[C@@H]1C3 102918410 DDCJLJFWJSAFEV-QPSCCSFWSA-N 204.357 4.415 0 40 BIAB Cc1ccccc1-c1ncc(-c2ccccc2)o1 1581021 WUKKEHCYQNLZRO-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB CC1=C[C@@H](C)[C@H](CNC2CCCCC2)[C@H](C)C1 4844017 SCIDAAFYEQBFPN-FMKPAKJESA-N 235.415 4.147 0 40 BIAB Cc1cc(OCc2ccccc2)cc2cc[nH]c12 14985855 BQXGEFUVJSBEIY-UHFFFAOYSA-N 237.302 4.055 0 40 BIAB Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1F 36941709 XSIVZXLALDIFMI-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C 968464 IRAQOCYXUMOFCW-ABHRYQDASA-N 204.357 4.415 0 40 BIAB O=C1c2sccc2-c2cccc3cccc1c23 1734667 ASKVIPVMVGMOAM-UHFFFAOYSA-N 236.295 4.113 0 40 BIAB Cc1ccc(Oc2ccc(C(C)C)cc2)c(N)c1 14629639 BPANWOBXECXEJG-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCCCC(=O)c1cc(Cl)cc(Cl)c1 95916676 SYGVMLCNWJGYMU-UHFFFAOYSA-N 231.122 4.366 0 40 BIAB Cc1ccc(N(N=O)c2ccc(C)cc2)cc1 4726660 DLTUUQHYSNVKPR-UHFFFAOYSA-N 226.279 4.123 0 40 BIAB Cc1ccc(C)c(-c2nc3ccc(C)cc3o2)c1 59431915 NMIYFALLFRPSBX-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(SC)cc1 144350614 HBLJXFWOBRYJMT-SNVBAGLBSA-N 222.353 4.027 0 40 BIAB CC1=Nc2ccccc2SC(C)(C)C1 4863876 JMTVJFGDWULNMH-UHFFFAOYSA-N 205.326 4.053 0 40 BIAB CC(C)c1ccc(CNC2CCCCC2)cc1 6377438 ZCSVEPSCIIXQGK-UHFFFAOYSA-N 231.383 4.232 0 40 BIAB CCc1ccc(C(=O)c2ccccc2Cl)cc1 36941829 UNGPISHBPOQJDW-UHFFFAOYSA-N 244.721 4.133 0 40 BIAB Cc1cc(C)c(C(=O)CC(C)(C)C)cc1C 71520855 BAARTTRCHJWOLE-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB Cc1cccc2cc(-c3ccccc3)[nH]c12 1518909 APHLLJOCDFBTGO-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB C=COP(OCCCC)OCCCC 1737406 KHLZDFFUDWGHBB-UHFFFAOYSA-N 220.249 4.007 0 40 BIAB CC(C)C[C@H](C)OC(=O)CCC1CCCCC1 1696927 LNJXHLJCYJPFEN-ZDUSSCGKSA-N 240.387 4.325 0 40 BIAB Clc1cccc2c1Oc1ccccc1O2 2007516 VGGGRWRBGXENKI-UHFFFAOYSA-N 218.639 4.238 0 40 BIAB CCSCCCCCCSCC 2573083 DGWHERIHGCCUJL-UHFFFAOYSA-N 206.420 4.053 0 40 BIAB Cc1ccc(-c2csc(NC3CC3)n2)cc1C 14182504 WEDVPQQKTHRDFX-UHFFFAOYSA-N 244.363 4.001 0 40 BIAB CCc1cccc2ccn(Cc3ccccc3)c12 4710097 XOPFKKCKIZSSOU-UHFFFAOYSA-N 235.330 4.252 0 40 BIAB Cc1cc2nc(-c3cccc(F)c3)oc2cc1C 62533394 OJFHVXFOWAVHGY-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB C=Cc1cnc(Sc2ccccc2)c(C)c1 72222156 RKUJTFOWBQHGLF-UHFFFAOYSA-N 227.332 4.184 0 40 BIAB O[C@H]1C[C@H]2CCCC[C@@H]2C[C@H]1C1CCCCC1 104198065 PEYQURPOCQODNT-WCVJEAGWSA-N 236.399 4.144 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(F)c(C(F)(F)F)c1 169157125 SEYRGDLWUIBZSW-SSDOTTSWSA-N 248.219 4.073 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(Cl)cc1C 233326625 UTRWLLDMVOFGTM-VIFPVBQESA-N 224.731 4.267 0 40 BIAB CCCCc1ccc(-c2ccnc(Cl)n2)cc1 1772715296 QTEOWVLQBXDDQO-UHFFFAOYSA-N 246.741 4.140 0 40 BIAB Fc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 1518212 ROTWOQCTFKUDEK-UHFFFAOYSA-N 229.229 4.113 0 40 BIAB Cc1ccc(Nc2nc3ccccc3o2)cc1F 3418649 ANARPTWYEYUFMO-UHFFFAOYSA-N 242.253 4.019 0 40 BIAB CCC(C)(C)C(=O)c1c(C)cccc1Cl 379905530 HXXYQEDJPLDHHF-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB COc1ccc(Nc2ccc(SC)cc2)cc1 1173803501 NNAVRCIAUVILJA-UHFFFAOYSA-N 245.347 4.161 0 40 BIAB CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C 100042009 IRAQOCYXUMOFCW-CXTNEJHOSA-N 204.357 4.415 0 40 BIAB biogenic,in-vitro CC(C)(C)c1cccc(C(=O)C2CCCC2)c1 575357796 REYMNXBBCHNMTA-UHFFFAOYSA-N 230.351 4.357 0 40 BIAB Cc1ccc(Cl)cc1N1Cc2ccccc2C1 559642 IOTULQKBBBGBSD-UHFFFAOYSA-N 243.737 4.169 0 40 BIAB CN1CCCC(c2ccccc2)=C1c1ccccc1 1667031 DTDLEZNRCYAQOB-UHFFFAOYSA-N 249.357 4.281 0 40 BIAB CC(C)(C)CC(C)(C)NCc1ccccc1F 6857435 UNSVFSNYBSKAHZ-UHFFFAOYSA-N 237.362 4.130 0 40 BIAB CCCc1ccc(-c2ccc(O)cc2)cc1 26893586 OUXLUHHXKDPSOZ-UHFFFAOYSA-N 212.292 4.012 0 40 BIAB O=C(O)c1c(-c2ccccc2)ccc2ccccc12 34552326 RIVYMJURAWANIZ-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CCCCc1ccc([C@H](O)c2cccs2)cc1 40254105 LKBKSVCZGBRERN-HNNXBMFYSA-N 246.375 4.172 0 40 BIAB CC1=C2[C@H](CC1)[C@H](C)CC[C@H]1[C@@H]2C1(C)C 71618023 SPCXZDDGSGTVAW-WUWHUORYSA-N 204.357 4.415 0 40 BIAB endogenous,in-man O[C@H](c1ccccc1Cl)C1CCCCCC1 83779236 BGHUVVAGPAJRIX-AWEZNQCLSA-N 238.758 4.344 0 40 BIAB Fc1c(Cl)cc(C2CC2)cc1Cl 224184891 SRLPBUSRPIUXKE-UHFFFAOYSA-N 205.059 4.010 0 40 BIAB c1ccc2c(c1)[C@H]1CCC[C@@H]3CCC[C@@H]2[C@H]13 253588613 KGAWXQOQEZMKII-OQAATAQQSA-N 212.336 4.468 0 40 BIAB CCC(CC)C(=O)c1ccccc1C(C)C 382576067 VTTJPXVTVZZKNJ-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB Cc1cccc(-c2nc3c(C)cc(C)cc3[nH]2)c1 70462749 QXPHMMVUAZIRRP-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccncc1Cl 91677888 PXVKDFCYTXKPMU-JTQLQIEISA-N 239.746 4.134 0 40 BIAB CC[C@H](C)Oc1ccc([C@H](C)NCC(C)C)cc1 225168908 LZQCSRWKJBIUSH-KBPBESRZSA-N 249.398 4.171 0 40 BIAB Brc1cscc1-c1ccccc1 480726 VECCHZOLKULHGZ-UHFFFAOYSA-N 239.137 4.178 0 40 BIAB CSc1cc(/C=C/c2ccccc2)ccc1N 1723767 MFYSESRESRXWBF-BQYQJAHWSA-N 241.359 4.161 0 40 BIAB Nc1cc(Cl)ccc1Sc1ccccc1 2572353 RIEQPYFIRMWZRX-UHFFFAOYSA-N 235.739 4.073 0 40 BIAB C[C@@H]1C(c2ccccc2)=Cc2ccccc21 68568797 SOKYZLBJLDLMTR-LBPRGKRZSA-N 206.288 4.344 0 40 BIAB Cc1cccc(C(=O)c2ccc(Cl)cc2C)c1 95916435 SAUIVEYKNCDQQU-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CC1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@@H]12 101036439 GYHRZNBLOQTVRQ-SDADXPQNSA-N 240.350 4.172 0 40 BIAB Cc1ccc(-c2csc(NC3CC3)n2)c(C)c1 7274631 JKRFMHVXRJULFN-UHFFFAOYSA-N 244.363 4.001 0 40 BIAB CCn1c(C)c2ccc(=S)ccc2c1C 218891617 BJWQIDQSLFJXOI-UHFFFAOYSA-N 217.337 4.008 0 40 BIAB Cc1ccc(Cl)c(C(=O)C2CCCC2)c1 306994815 ONUFWAQODIPGIM-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB CC(C)=CC(=O)c1cc(C)c(Cl)c(C)c1 382692736 JIHSOPRDMVTTNR-UHFFFAOYSA-N 222.715 4.106 0 40 BIAB CC(C)[C@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12655918 WUODFZJMRMJWIS-KLHDSHLOSA-N 234.383 4.327 0 40 BIAB Clc1ccc(NC2CCCC2)cc1Cl 21803939 DMWOSVGJUHLSPN-UHFFFAOYSA-N 230.138 4.348 0 40 BIAB Cc1cc(C)cc(C(=O)c2ccccc2Cl)c1 43210134 NXBWAKJENKNNLJ-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc(C(=O)C2CCCCC2)c(Cl)c1 235855065 VHVDTFYXHXJUOF-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB Cc1cc2ccccc2nc1-c1ccccc1 1395230 BUYMQKLWDAVPNE-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB Cc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 39242806 GOCGURGVWYWMOY-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1sc2cc(-c3ccccc3)cn2c1C 386977 BCBNOWVYBBSKRJ-UHFFFAOYSA-N 227.332 4.285 0 40 BIAB Cc1cc(C(C)(C)C)cc(C)c1Br 1666518 HAIGIJCTBFVMEP-UHFFFAOYSA-N 241.172 4.363 0 40 BIAB C1=C(Oc2ccccc2)[C@@H]2C[C@H]1[C@H]1CCC[C@@H]12 4758516 NYMHXOYFUFISIS-REBRKWNGSA-N 226.319 4.015 0 40 BIAB CC[C@H](c1ccc(C)o1)c1cc(C)ccc1O 5468975 ROIGLSDWYGFXKW-LBPRGKRZSA-N 230.307 4.144 0 40 BIAB biogenic CCc1ccccc1C(=O)c1ccccc1Cl 43210146 RXGLIKOEPUAYSM-UHFFFAOYSA-N 244.721 4.133 0 40 BIAB O=C(O)CCCC[C@@H]1CCC[C@@H]2CCCC[C@H]21 299803461 RLAVNPUUZIACES-BFHYXJOUSA-N 238.371 4.238 0 40 BIAB Cc1ccc2nc(-c3ccc(F)cc3)oc2c1C 62533432 MSGMBEMTCVRYGW-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CC1=CC(C)(C)Nc2ccc(C(F)(F)F)cc21 199742195 LQXMJHRKFSWSHA-UHFFFAOYSA-N 241.256 4.313 0 40 BIAB CCC[C@@H](C)C(=O)c1ccccc1SC 233272600 GWTRGRYPIMFDIE-SNVBAGLBSA-N 222.353 4.027 0 40 BIAB CCC[C@H](C)C(=O)c1ccccc1C(C)C 309186802 AFROYXOOPHPFTH-LBPRGKRZSA-N 218.340 4.429 0 40 BIAB Nc1ccccc1-c1cc(Cl)ccc1Cl 32003107 MDZFZLHCINJNRC-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB Cc1ccsc1-c1nc(C(F)(F)F)cs1 95942021 UCUVPXKBEJIWDX-UHFFFAOYSA-N 249.282 4.199 0 40 BIAB CCCC[C@@H](CC)C(=O)Oc1cc(C)ccc1C 2061739 SAIRMMIMGALNLQ-CQSZACIVSA-N 248.366 4.425 0 40 BIAB CCCCCCC1OCC(C)(CCC)CO1 4792515 OWXIHERLFLAGCP-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB CCCCOC(CCCC)OCCCC 95618256 LDJYPEMHNQONGS-UHFFFAOYSA-N 216.365 4.136 0 40 BIAB endogenous,in-man O=C(Oc1cccc2ccccc12)c1ccccc1 88393 KZWCTFLBFSWYHS-UHFFFAOYSA-N 248.281 4.059 0 40 BIAB biogenic CC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1 1848581 RZULFCXKNQZRLL-UHFFFAOYSA-N 248.366 4.326 0 40 BIAB CCc1c(C)[nH]c2c(C)cccc2c1=S 6519492 DQKLACQSFYFTLR-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB CC(C)(C)CC(C)(C)NCc1ccsc1 6857445 MJRSTKNRGQDFPF-UHFFFAOYSA-N 225.401 4.053 0 40 BIAB CC[C@@H](C)CN[C@@H](C)c1cc2ccccc2o1 37070851 FEVSNISPYSCSHC-NEPJUHHUSA-N 231.339 4.130 0 40 BIAB CCCN(CCC)c1cccc2ccccc12 39320475 CZMVATBYRWGFRA-UHFFFAOYSA-N 227.351 4.466 0 40 BIAB CC(=O)Nc1cccc(C(C)(C)C)c1C(C)(C)C 96319136 ULRYTVRERIEDEV-UHFFFAOYSA-N 247.382 4.240 0 40 BIAB FC(F)(F)Sc1ccc(Cl)nc1Cl 252508174 XFKHRRUENFWVDS-UHFFFAOYSA-N 248.056 4.000 0 40 BIAB CCCCCNCc1ccc(Cl)c(Cl)c1 7261273 WITCRVIPSYYZSY-UHFFFAOYSA-N 246.181 4.273 0 40 BIAB Cc1ccc(NCc2ccccc2F)c(C)c1 19877526 JSJIMQYIPPFWTM-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC[C@H](Nc1ccc(SC)cc1)C(C)C 37197610 PLDBUIGIXFJMIW-ZDUSSCGKSA-N 223.385 4.255 0 40 BIAB Cc1cccc(C(=O)C2CCCC2)c1Cl 167753342 NGVZQJITTAGIFL-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB Cc1nc(-c2ccc3ccccc3c2)cs1 281172 YCTUEHYQMRRBAS-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB CCCCCNc1cccc2ccccc12 4244891 LMCSPPLUDMMAQY-UHFFFAOYSA-N 213.324 4.442 0 40 BIAB CC(C)(C)c1cccc(Oc2ccccc2N)c1 14629158 HRVBIEDGMMFZHG-UHFFFAOYSA-N 241.334 4.359 0 40 BIAB CC(C)(C)c1ccc(-c2cccc(C=O)c2)cc1 16947842 LGCFXYBKJMFGJC-UHFFFAOYSA-N 238.330 4.464 0 40 BIAB Cc1ccc(Sc2ccc(Cl)cc2)c(N)c1 37401642 LCJOUJHCHRNRJI-UHFFFAOYSA-N 249.766 4.382 0 40 BIAB C[C@@H](N)c1ccccc1-c1ccc(Cl)cc1 38069958 SLHJBVKZPIIYPO-SNVBAGLBSA-N 231.726 4.027 0 40 BIAB in-vitro C=Cc1ccc(C(=O)C2CCCCC2)cc1 382700247 NUHDUVLJYFUJRE-UHFFFAOYSA-N 214.308 4.093 0 40 BIAB Clc1ccc(C2=NO[C@@H]3CCCCC[C@H]23)cc1 3849388 DVZFAPMNLBLVRC-QWHCGFSZSA-N 249.741 4.023 0 40 BIAB biogenic CCCC[C@H](CC)C(=O)N(CC)c1ccccc1 5591089 CEVWQUJTTFKYAT-AWEZNQCLSA-N 247.382 4.256 0 40 BIAB O=C(O)c1ccc2cccc(-c3ccccc3)c2c1 71256856 UNWRVSJGUWJCNQ-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CCCCc1cc2c(Cl)cccc2o1 90429211 NJXYELLUALOLLF-UHFFFAOYSA-N 208.688 4.429 0 40 BIAB Cc1ccc(C(=O)c2cc(F)cc(Cl)c2)cc1 95916191 BHRPBJKSLSAFBQ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC1=CC(C)(C)Nc2c(C)cc(Cl)cc21 199798944 ZHBINEPTQQHWJT-UHFFFAOYSA-N 221.731 4.256 0 40 BIAB Cc1ccc(Cl)cc1NC[C@H]1CC[C@H]1C 256051264 ILONYZBMWRLLEA-MWLCHTKSSA-N 223.747 4.106 0 40 BIAB Cc1ccc2oc3c(-c4ccccc4)n[nH]c3c2c1 8716865 RFQUNSJNGYJDMD-UHFFFAOYSA-N 248.285 4.285 0 40 BIAB Cc1cc(C)c(C=O)c(OCC2CCCCC2)c1 96526228 AGJWCPPHYNDVLW-UHFFFAOYSA-N 246.350 4.075 0 40 BIAB CC1=CC(C)(C)Nc2c(F)cc(Cl)cc21 199799031 DAEDPUGIMUHFES-UHFFFAOYSA-N 225.694 4.087 0 40 BIAB CC(=O)c1ccccc1/C=C\c1ccccc1 4567180 CVXNFZXOZQEBQD-QXMHVHEDSA-N 222.287 4.060 0 40 BIAB Fc1cccc(Cl)c1CNc1ccccc1 8701718 FRXVJNYPRPXKNK-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CC[C@H](C)CC(C)(C)c1ccc(O)cc1 16610157 NLYOCNJZTAZOEY-NSHDSACASA-N 206.329 4.106 0 40 BIAB Cc1c(-c2ccc(O)cc2)nc2ccccc2c1C 32666061 KUFHKNKJUVIGEL-UHFFFAOYSA-N 249.313 4.224 0 40 BIAB CC(C)(C)C(=O)c1csc2ccccc12 36944879 SXMHCXQNNRYZND-UHFFFAOYSA-N 218.321 4.130 0 40 BIAB CCc1ccc2oc(-c3ccc(C)cc3)nc2c1 62532461 NGIFCBXWEVUZEK-UHFFFAOYSA-N 237.302 4.366 0 40 BIAB Clc1ccc2ccnc(Cl)c2c1Cl 85386217 FHMNQHZKSJQGNT-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CC1=Nc2ccc(C(F)(F)F)cc2C1(C)C 338547 MXLQKRMDHCPJLJ-UHFFFAOYSA-N 227.229 4.089 0 40 BIAB c1ccc(NC2=Nc3ccccc3CS2)cc1 3885635 SBKNNFLJGWHKMG-UHFFFAOYSA-N 240.331 4.033 0 40 BIAB aggregator Cc1cc(C(=O)c2cccc(Cl)c2)ccc1F 11631607 ZBGKBQRDYCQWEM-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCC[C@H](C)NN[C@@H](C)CCCCC 19167522 MDZLHCJCSRUVGL-KBPBESRZSA-N 228.424 4.018 0 40 BIAB CCC(CC)CNc1ccc(Cl)cc1 21800383 BYPBGHHJHIWAFD-UHFFFAOYSA-N 211.736 4.188 0 40 BIAB CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@@H]12 44607970 YPZUZOLGGMJZJO-XOUADPBQSA-N 236.399 4.408 0 40 BIAB endogenous,in-man CCCCN[C@H](C)c1ccc(O[C@H](C)CC)cc1 66181899 ZDYKFYCFYGRERS-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB COc1ccc(-c2csc(Cl)c2)cc1 480792 KIUCLGVNQHROIZ-UHFFFAOYSA-N 224.712 4.077 0 40 BIAB Cc1ccc(C)n1CCc1ccc(Cl)cc1 2637995 ISVHKCFYWDHWGJ-UHFFFAOYSA-N 233.742 4.001 0 40 BIAB C[C@@H](Oc1ccccc1)n1ccc2ccccc21 5336195 IMMRQLUFVALVAE-CYBMUJFWSA-N 237.302 4.239 0 40 BIAB CC(C)/C=C1/CCCC[C@H]1O[C@@H]1CCCCO1 31829092 JFHLPXDPWAQDCB-MKQVVRHOSA-N 238.371 4.055 0 40 BIAB CSc1ccc(OCCC(C)C)c(Cl)c1 95733013 QTXNQEUGFKOVSI-UHFFFAOYSA-N 244.787 4.487 0 40 BIAB CCCCc1ccc2cc(OC)ccc2c1 96307267 BJLRUUACNLOUQG-UHFFFAOYSA-N 214.308 4.191 0 40 BIAB CSc1ccccc1CCC(=O)C1CCCC1 2516642 FCCJHIMOZQSWLD-UHFFFAOYSA-N 248.391 4.100 0 40 BIAB CCCCCOc1ccc(F)cc1SC 95732863 RFVNKIRNKLRMKA-UHFFFAOYSA-N 228.332 4.117 0 40 BIAB C[C@@H]1CC[C@H](CCOC(=O)C(C)(C)C)C1(C)C 22339230 SEABTGACPZKEQW-VXGBXAGGSA-N 240.387 4.038 0 40 BIAB CC(C)OC(=O)/C=C\CCCC1CCCCC1 31773106 PMEJSWKRYCOGFU-WQLSENKSSA-N 238.371 4.245 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(Cl)c(Cl)c1 37377515 FQXAJPMDRHRVFS-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB O=C(c1ccccc1Cl)C1CCCCCC1 83779138 FPBVJNWMTNRMHA-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB CC[C@@H](C)C(=O)c1c(C)ccc2ccccc12 142675242 DVLAFSUXZZUPKX-LLVKDONJSA-N 226.319 4.377 0 40 BIAB Cc1cc(Oc2ccc(Cl)cc2)ccc1N 14630858 KYZMHOKELOMGHH-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Cc1cc(Cl)ccc1NCc1ccc(F)cc1 21007994 CYUBYUVQPNJDHU-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccc(C)c([C@@H](O)c2ccc(Cl)cc2)c1 42352040 NSIJSLCRBPRHTR-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB Cc1ccc(Sc2cc(C)ccc2N)cc1 87150576 VIFQQYAGFRMKJF-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB Cc1cc(C)c(-c2ccsc2C(=O)O)c(C)c1 104296662 JPXKSHHYXHNECI-UHFFFAOYSA-N 246.331 4.039 0 40 BIAB COc1ccc(NCC2CCCCCCC2)cc1 199571015 MXLFBUUMUBYMMG-UHFFFAOYSA-N 247.382 4.468 0 40 BIAB Cc1ccc(Cl)cc1NCc1cccc(F)c1 20555223 RKYJBBCPUMROKY-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC[C@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@]12C 104292776 PTZXKJVXMGQINX-SMLCLMEVSA-N 226.363 4.400 0 40 BIAB CSc1ccc(NCc2cccs2)cc1 19906337 YWFVDDLTOQWBFM-UHFFFAOYSA-N 235.377 4.082 0 40 BIAB Cc1cc2nc(/C=C/c3ccccc3)[nH]c2cc1C 4073726 QGGGLPCASLWQFW-CMDGGOBGSA-N 248.329 4.350 0 40 BIAB CCCCN[C@@H](C)c1ccccc1OCC(C)C 66181958 XKHCGNUOXYROSL-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB CCCc1ccc2c(c1)C(C)=CC(C)(C)N2 143412631 WCPXSWAJRNMVCJ-UHFFFAOYSA-N 215.340 4.247 0 40 BIAB Cc1cccc(Cl)c1C(=O)C1CCCCC1 381057635 JWOSSWGZFGREJK-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB CC(C)OC(=O)CCCCCC1CCCCC1 1566576 PQISHKNEBVDERB-UHFFFAOYSA-N 240.387 4.469 0 40 BIAB CC1=C(CC[C@@H](C)O)[C@H](/C(C)=C/C(C)C)CC1 4783322 BPJQMTYSVLGTTB-QCIVWTMKSA-N 236.399 4.476 0 40 BIAB CC(C)[C@@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12655921 WUODFZJMRMJWIS-WCVJEAGWSA-N 234.383 4.327 0 40 BIAB Cc1cc(C)cc(NCc2cccc(F)c2)c1 19952554 HSUMEUUGVWDLPQ-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC[C@H](C)SCC(=O)c1ccc(Cl)cc1 35182650 DYLXBHNQZNMJJX-VIFPVBQESA-N 242.771 4.054 0 40 BIAB CC(C)c1ccc([C@H](O)c2ccccc2F)cc1 40263803 MGFNYTQWCISSKA-INIZCTEOSA-N 244.309 4.031 0 40 BIAB CCCC(=O)c1cc(-c2ccccc2)ccc1O 52068493 USYACLAKYKDPIB-UHFFFAOYSA-N 240.302 4.042 0 40 BIAB Oc1ccccc1/C=C\c1ccc2ccccc2n1 53178300 NXNDEWNGCMCWMA-BENRWUELSA-N 247.297 4.111 0 40 BIAB in-vitro Cc1cccc(C(=O)c2ccc(F)cc2Cl)c1 61845558 DUULQQATRUWPIW-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Fc1cc(Cl)ccc1C(Cl)(Cl)Cl 71244891 ACYJYVSUQNUQDV-UHFFFAOYSA-N 247.911 4.306 0 40 BIAB Cc1cc(Oc2cccc(N)c2)ccc1C(C)C 89064965 REQHGIFVBPBZIH-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB Nc1cc(-c2ccccc2)c2ccccc2c1 39076072 AAXFDFZAYLVYGE-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CC(C)Oc1cccc(C(=O)C2CCCCC2)c1 94834349 PDYAQQCETUYYAJ-UHFFFAOYSA-N 246.350 4.237 0 40 BIAB Cc1ccccc1-c1nccc2ccccc12 969247 PCVCHIVLKSOTJT-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB biogenic C/C=C/C=C/C(=O)Nc1c(C)cccc1C(C)C 12805966 OFQWLCLUJUJMDR-LCAICKDSSA-N 243.350 4.189 0 40 BIAB Cc1ccc(N)c(Oc2cccc(Cl)c2)c1 14629747 WNDCYTHUWRVHOW-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Fc1ccc(SCc2cccc(F)c2)cc1 95733186 RHLULVBBHZINOL-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C 100018627 IRAQOCYXUMOFCW-XFMPKHEZSA-N 204.357 4.415 0 40 BIAB biogenic CC[C@H](C)Oc1ccccc1[C@H](C)N[C@H](C)CC 225160332 NWYCVQYCPIWDNB-RDBSUJKOSA-N 249.398 4.313 0 40 BIAB Oc1c(-c2ccccc2)ccc2ccccc12 39253406 AVVFSYNLQVDQID-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB Cc1csc(SCC2CCCCC2)n1 60385662 HZBLTPBLUZGBTP-UHFFFAOYSA-N 227.398 4.124 0 40 BIAB CCC(F)(F)c1cccc(C(F)(F)F)c1 66330596 QZZAGBTXNHCGCM-UHFFFAOYSA-N 224.172 4.207 0 40 BIAB CC[C@@H](C)Oc1ccc([C@@H](C)NCC(C)C)cc1 225168797 LZQCSRWKJBIUSH-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB CC1(C)[C@H]2C[C@H]3C(=CCc4ccccc43)[C@@H]1C2 68568910 SBDXVJPBINELBA-MAZHCROVSA-N 224.347 4.319 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(N(CC)CC)cc1 575358002 AAUPRHRLHHEBJX-ZDUSSCGKSA-N 247.382 4.152 0 40 BIAB CC(=O)c1ccc2c(c1)C(C)(C)[C@H](C)CC2(C)C 2042117 MATRNOYZWNTCIC-LLVKDONJSA-N 244.378 4.484 0 40 BIAB O=C(c1cc(Cl)ccc1Cl)C1CCCC1 2514384 ANOKAZMIUAFKFI-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB CO[C@@H](c1ccccc1)[C@@H](C)c1ccccc1 4600355 RCMWOKYADLDSPX-XJKSGUPXSA-N 226.319 4.178 0 40 BIAB CSc1ccc(N[C@@H](C)CC(C)C)cc1 19906373 ZNWSNMLFMBDUMK-NSHDSACASA-N 223.385 4.255 0 40 BIAB CC[C@@H](C)C(=O)c1csc2ccccc12 36944909 HMRZPXYCEBCCLP-SECBINFHSA-N 218.321 4.130 0 40 BIAB CCCC[C@@]1(c2ccc(Cl)cc2Cl)CO1 38272761 SBPUYQOPWLYDBB-LBPRGKRZSA-N 245.149 4.409 0 40 BIAB in-vitro Fc1ccc(-c2nc3ccc(F)cc3s2)cc1 45920100 JILVXEXTSXUBOX-UHFFFAOYSA-N 247.269 4.242 0 40 BIAB CCc1ccc2cc(Cl)c(Cl)nc2c1 4618769 BJDQRDZPCKXDSQ-UHFFFAOYSA-N 226.106 4.104 0 40 BIAB c1ccc(C(=C2CCCO2)c2ccccc2)cc1 1662643 LSEOCBIMLPWHPQ-UHFFFAOYSA-N 236.314 4.256 0 40 BIAB CC(C)(C)CC(C)(C)NCc1cccs1 6857444 XMKCPHFVXDZNHO-UHFFFAOYSA-N 225.401 4.053 0 40 BIAB Clc1ccccc1CNC1CCCCCC1 16449624 RGYATTFAPBBWTL-UHFFFAOYSA-N 237.774 4.152 0 40 BIAB Fc1cccc(F)c1CSc1ccccc1 95733140 VCGSYAMHZDUYAF-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Cc1ccc(Cl)cc1C(=O)Cc1ccccc1 213242087 VPIIDVDJHMOQMT-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB CCCCC(=O)c1cccc(F)c1C(F)(F)F 575242930 MKUVFBQUWGXULH-UHFFFAOYSA-N 248.219 4.217 0 40 BIAB FC1(F)C[C@H]1c1ccc(-c2ccccc2)cc1 2362801743 PWYKRSSWWICHJZ-AWEZNQCLSA-N 230.257 4.476 0 40 BIAB CC[C@@H](NCC(C)C)c1ccccc1Cl 222635363 MCLIAPKOPIPAKF-CYBMUJFWSA-N 225.763 4.037 0 40 BIAB CC(C)CC(=O)c1c[nH]c2cc(Cl)ccc12 34977561 PLWFTNLYDYQTSZ-UHFFFAOYSA-N 235.714 4.050 0 40 BIAB CCCc1ccc(C(=O)[C@H](C)CCC)cc1 36941145 KHIJGLJUUQGEDE-GFCCVEGCSA-N 218.340 4.258 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccccc1OC 164102871 XALYNYDUZPEELU-GFCCVEGCSA-N 234.339 4.094 0 40 BIAB CSc1ccc(CNc2ccccc2)cc1 360563 NAHINYKYEWBCMA-UHFFFAOYSA-N 229.348 4.021 0 40 BIAB c1ccc2cc(S[C@H]3CCCCN3)ccc2c1 1688804 SSDJCPZDKFJSKF-HNNXBMFYSA-N 243.375 4.032 0 40 BIAB CCCCCC(=O)Nc1cc(Cl)ccc1C 5859929 JPTLKIZWUUBPQR-UHFFFAOYSA-N 239.746 4.167 0 40 BIAB CCCCCc1ccc(C(=O)[C@@H](C)Cl)cc1 394705118 DPQFJZJAFSJSKW-LLVKDONJSA-N 238.758 4.229 0 40 BIAB Cc1cccc2c(=O)c(C(C)C)c(C(C)C)[nH]c12 685938699 RRSPWMWEEPDRKP-UHFFFAOYSA-N 243.350 4.083 0 40 BIAB FC(F)(c1ccccc1)C(Cl)(Cl)Cl 1706178 YYGATSUMHBONFA-UHFFFAOYSA-N 245.483 4.149 0 40 BIAB CCCCCCC(OCCC)OCCC 1874354 NBPQSTOYCABCNH-UHFFFAOYSA-N 216.365 4.136 0 40 BIAB C/C=C\COc1cc(C)c(Cl)cc1Cl 4974914 XRYBWUFYBYJOQT-ARJAWSKDSA-N 231.122 4.257 0 40 BIAB CC(C)/C=C1/CCCC[C@@H]1O[C@@H]1CCCCO1 31829091 JFHLPXDPWAQDCB-WJAHIIFUSA-N 238.371 4.055 0 40 BIAB CC(C)Cc1ccc(C2(N)CCCCC2)cc1 71535637 DRWAZYRXAHFATD-UHFFFAOYSA-N 231.383 4.003 0 40 BIAB CC(C)CCSc1cccc(S)c1 95731647 XRTIBADHMFWTOG-UHFFFAOYSA-N 212.383 4.114 0 40 BIAB O=C(O)CCCC[C@@H]1CCC[C@H]2CCCC[C@H]12 299803462 RLAVNPUUZIACES-MCIONIFRSA-N 238.371 4.238 0 40 BIAB CCc1cc2c(cc1O)C(C)(C)CCC2(C)C 1758699 GURWNDPNKLLSCV-UHFFFAOYSA-N 232.367 4.304 0 40 BIAB c1ccc(-c2ccc(-c3ccncc3)cc2)cc1 16123618 HJWMXGICVAFMLG-UHFFFAOYSA-N 231.298 4.416 0 40 BIAB Clc1ccc(Nc2nc3ccccc3o2)cc1 26479821 DVWWGAYDBQNYTG-UHFFFAOYSA-N 244.681 4.225 0 40 BIAB CC(C)(C)CC(=O)c1ccc2ccccc2c1 34482814 YCMCTMFAMQMLLD-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB CCCCOC1(OCCCC)CCCCC1 1684792 JIIZXZFZZLOMMR-UHFFFAOYSA-N 228.376 4.280 0 40 BIAB CC[C@@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 19882859 DQJVZIILUSGFCK-BDAKNGLRSA-N 246.181 4.443 0 40 BIAB Fc1cccc(CNc2ccc(Cl)cc2)c1 19921021 RNETVBPXXOXBKH-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CCc1ccccc1C(=O)c1cccc(C)c1C 95916890 NUACHMLQKCGOJQ-UHFFFAOYSA-N 238.330 4.097 0 40 BIAB CCc1nc2cc3nc(CC)sc3cc2s1 5508727 NIHZZVXMJSAHRN-UHFFFAOYSA-N 248.376 4.031 0 40 BIAB CC[C@H](C(=O)c1ccccc1F)c1ccccc1 164608089 VFZAVOKSHPHIOF-ZDUSSCGKSA-N 242.293 4.202 0 40 BIAB Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 1508901 BEBJOHXTHXVKKG-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCCc1ccc(/C=C/c2ccccc2)nc1 4126516 JBVQZKJYRUGFHT-PKNBQFBNSA-N 223.319 4.205 0 40 BIAB Clc1ccc(NC2CCCCC2)cc1 19772234 KIVYZWBTCVCAMG-UHFFFAOYSA-N 209.720 4.085 0 40 BIAB in-vitro CCCN[C@@H](C)c1ccc(Cl)cc1Cl 19807395 SRYYAZUDCVNILD-QMMMGPOBSA-N 232.154 4.054 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccncc1Cl 91677886 PXVKDFCYTXKPMU-SNVBAGLBSA-N 239.746 4.134 0 40 BIAB CC(C)Cn1c(C=O)ccc1CC1CCCCC1 226023761 VAZCMHUFIMQRRE-UHFFFAOYSA-N 247.382 4.079 0 40 BIAB CCC(C)(C)C(=O)c1ccc(C)c(Cl)c1 231997072 GSIUEQDRPFFCPT-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCCCCC[C@H](C)c1ccccc1O 1609605 YENLEHMSMBFUTB-LBPRGKRZSA-N 206.329 4.466 0 40 BIAB CC1(C)C(c2ccccc2)=Nc2ccccc21 1681679 OVNJGKSNDVAJHA-UHFFFAOYSA-N 221.303 4.099 0 40 BIAB biogenic Cc1c(Cl)cccc1C(=O)C(C)(C)CCl 382679719 ACHKBPIGMFHPEG-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB CCc1ccccc1Oc1c(N)cccc1Cl 14629254 SBRDQRFRTFCIBM-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB C[C@H](CC(=O)c1ccccc1)CC(C)(C)C 36941613 HJLBGQMRBAZRMO-GFCCVEGCSA-N 218.340 4.332 0 40 BIAB CC[C@H](C)C(=O)c1csc2ccccc12 36944911 HMRZPXYCEBCCLP-VIFPVBQESA-N 218.321 4.130 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccc(O[C@@H](C)CC)cc1 225169430 FTOHQJDYBGJLKN-MELADBBJSA-N 249.398 4.313 0 40 BIAB c1ccc(N2CCS[C@H]2c2cccs2)cc1 268981 KOWJXPWQMLKOMV-ZDUSSCGKSA-N 247.388 4.000 0 40 BIAB CCC[C@H](C)Nc1ccc(SC)cc1 19906482 IONVKMBHIHNSST-JTQLQIEISA-N 209.358 4.009 0 40 BIAB CCCCCCC(=O)c1ccc(Cl)cc1 39240018 RTZHOKLTFCLVKN-UHFFFAOYSA-N 224.731 4.493 0 40 BIAB Cc1cccc(C(=O)c2cccc(Cl)c2)c1C 53328773 BFSDDSZHPNLZHT-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CC1=C2[C@@H](CC1)[C@@H](C)CC[C@H]1[C@@H]2C1(C)C 59200504 SPCXZDDGSGTVAW-HVTMNAMFSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CCC[C@@H](C)C(=O)c1cc(F)ccc1Cl 164578037 DHKAGCPSHYWXRK-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB Clc1csc2ccc3cc[nH]c3c12 228926563 VVJXKQMELPJNOV-UHFFFAOYSA-N 207.685 4.036 0 40 BIAB Cc1ccc(N2Cc3ccccc3C2)cc1Cl 559643 UFWBUNUSKBEKMY-UHFFFAOYSA-N 243.737 4.169 0 40 BIAB Cc1cc(C)c(SCN2CCCCC2)c(C)c1 1688805 KFKSYDSVYUWMHK-UHFFFAOYSA-N 249.423 4.147 0 40 BIAB CC(C)N1CCCC[C@@H]1c1ccc2[nH]ccc2c1 72221752 FFOJICNBMZFVQU-MRXNPFEDSA-N 242.366 4.103 0 40 BIAB CCCCCSc1ccc(S)cc1 95739508 SVLDWYJZJUQCMV-UHFFFAOYSA-N 212.383 4.258 0 40 BIAB O=C(CCCCCl)c1cc(F)ccc1Cl 389358191 CFFHTELZVBCYIL-UHFFFAOYSA-N 249.112 4.071 0 40 BIAB CSc1cccc(C(=O)CC(C)(C)C)c1 394501353 AZSKLGPFCFPVCV-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB [N-]=[N+]=NCCCCCCCCCCCC(=O)O 3776168 HYSGAVCDGKGYSZ-UHFFFAOYSA-N 241.335 4.282 0 40 BIAB C[C@H](c1cccc(O)c1)[C@H](C)c1cccc(O)c1 5572805 NVDZTIMKHYWAEW-RYUDHWBXSA-N 242.318 4.005 0 40 BIAB FC(F)(F)c1ccc(-c2cccs2)cc1 16947515 LPKSCZAYYGRIOE-UHFFFAOYSA-N 228.238 4.434 0 40 BIAB CC1=CC[C@H]([C@@H](C)C[C@H]2CCCC2=O)CC1 31494663 KNHGOYVXAHUDHP-MELADBBJSA-N 220.356 4.128 0 40 BIAB CC(C)[C@@H](C)N[C@H](C)c1ccc(Cl)s1 35286384 ZZXWEAKMCJTKTI-RKDXNWHRSA-N 231.792 4.097 0 40 BIAB CCC[C@@H](C)C(=O)c1ccccc1OC(C)C 169284402 FMNOWGCYSLVTOL-GFCCVEGCSA-N 234.339 4.093 0 40 BIAB Cc1cc(C(=O)CCCCl)cc(C)c1Cl 382694926 KHHWMJUBOCKJAE-UHFFFAOYSA-N 245.149 4.159 0 40 BIAB CCCCCCNCc1cccc(Cl)c1 7261064 DPYLXRZTWZZOCH-UHFFFAOYSA-N 225.763 4.010 0 40 BIAB CCc1ccc(-c2ccc(C(C)=O)cc2)cc1 26893683 JVHINSBYQLJNIW-UHFFFAOYSA-N 224.303 4.119 0 40 BIAB Cc1ccc(Cl)cc1C(=O)c1ccccc1F 75872272 ATYXUIDDMJXHQS-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccc2c3c(cccc13)-c1ccccc1C2=O 4416258 XYHDOOKVEKKVFS-UHFFFAOYSA-N 244.293 4.360 0 40 BIAB Clc1cccc(Nc2nc3ccccc3o2)c1 32686258 NDNDQNKPPDRRCP-UHFFFAOYSA-N 244.681 4.225 0 40 BIAB CC(C)c1cccc(Oc2cccc(N)c2)c1 38254489 YEPXVNWZIXFZLZ-UHFFFAOYSA-N 227.307 4.185 0 40 BIAB CCCCCC(=O)c1ccc(Cl)c(C)c1 95916539 XHTLWYLXYQZEAE-UHFFFAOYSA-N 224.731 4.411 0 40 BIAB Cc1cc(OCc2ccccc2)c2ccccc2n1 116531925 SZCDRKCTMCDYIN-UHFFFAOYSA-N 249.313 4.122 0 40 BIAB C(/C=C/c1ccccc1)=C1SCCCS1 1558212 OSTIIRQAHQIHNO-XBXARRHUSA-N 234.389 4.411 0 40 BIAB Cc1ccc2oc(/C=C/c3ccccc3)nc2c1 71621571 PUHLHLQBIFRKRD-CSKARUKUSA-N 235.286 4.307 0 40 BIAB CCCC(CCC)C(=O)c1cccc(F)c1F 165706675 ZGVLTWYECINLAH-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB Cc1ccc([C@@H](O)c2ccc(C(C)C)cc2)s1 40242213 RSVVQNGXKQKJSJ-HNNXBMFYSA-N 246.375 4.262 0 40 BIAB Cc1ccccc1-c1nc2cccc(C)c2o1 73639598 WKGVNRBVQHRKHT-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB CCO[C@@H](C)n1c2ccccc2c2ccccc21 391033 AOOCJLHLWQANCE-LBPRGKRZSA-N 239.318 4.350 0 40 BIAB CC(C)CC(=O)Cc1ccc(Cl)cc1Cl 32101937 IQHWIWHGDOAUCE-UHFFFAOYSA-N 245.149 4.151 0 40 BIAB in-vitro c1ccc(-c2c[nH]cc2-c2ccccc2)cc1 39210027 YWPLWDGXYMKCJR-UHFFFAOYSA-N 219.287 4.349 0 40 BIAB in-vitro CC(=O)O[C@@H](C)C(CC=C(C)C)CC=C(C)C 2099626 AYRLXIFWRSBIRI-ZDUSSCGKSA-N 238.371 4.267 0 40 BIAB biogenic C[C@H](CC(=O)c1cccs1)CC(C)(C)C 36942499 AIDJUBJDYKFNRW-SNVBAGLBSA-N 224.369 4.393 0 40 BIAB CC(C)CSc1ccc(Br)cc1 39241310 MAWUDDUCAJYPPS-UHFFFAOYSA-N 245.185 4.197 0 40 BIAB C[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4310949 DNISYQIZVIFCRA-JTQLQIEISA-N 249.398 4.007 0 40 BIAB CC(C)N[C@@H](C)c1ccc(Cl)cc1Cl 19880632 RJQDPGQDNFLUQP-QMMMGPOBSA-N 232.154 4.052 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cc(F)cc(F)c1 165294834 KCLTYEZCFSMXKM-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB CCC(CC)C(=O)c1ccc(Cl)c(F)c1 232843485 COOUKFKMMGYZJJ-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB FC(F)c1cc(Br)c(Cl)s1 575628841 CQYCPANNUWICFP-UHFFFAOYSA-N 247.491 4.102 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1cc(C)cc(C)c1 2069650 OZNDLKHRIHLHHN-CQSZACIVSA-N 247.382 4.458 0 40 BIAB Cc1cccc([C@@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)c1O 100769262 SIGXUQHUFHAALO-NEBZKDRISA-N 244.378 4.486 0 40 BIAB biogenic Cc1ccc([C@H]2OCC(C)(C)[C@H](C(C)C)O2)cc1 1628430 KQGDOXCJKILOGL-GJZGRUSLSA-N 248.366 4.091 0 40 BIAB Cc1ccc(Cl)c(Oc2ccc(N)cc2C)c1 14630499 KKGWOZLHVFFAJD-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CC(C)(C)CC(C)(C)c1ccc(C(=O)O)cc1 1684122 HXFGZQYTVLANQR-UHFFFAOYSA-N 234.339 4.099 0 40 BIAB CC(C)c1ccc(Oc2ccc(CO)cc2)cc1 20435305 LJDSIIBEHAJZMY-UHFFFAOYSA-N 242.318 4.095 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@@]3(C)CC[C@H]1C[C@H]23 101120287 IKOLIGYNXYWECM-MQVNZCODSA-N 242.362 4.224 0 40 BIAB O=C(c1cc(Cl)cc(F)c1Cl)C1CCC1 308833553 VEANQFUVSSITDZ-UHFFFAOYSA-N 247.096 4.115 0 40 BIAB Cc1cccc(Sc2ccccc2)c1 2558913 ZJVTUKZKUYWJLL-UHFFFAOYSA-N 200.306 4.146 0 40 BIAB CCCCO[C@H](C)n1cccc1-c1ccccc1 5420466 DEHXNEKJYPTJNI-CQSZACIVSA-N 243.350 4.490 0 40 BIAB CCc1cc2ccc(C)c(C)c2nc1Cl 13535006 ZYHSPFGLRVSVKY-UHFFFAOYSA-N 219.715 4.067 0 40 BIAB C[C@@H](CCc1ccccc1)Nc1ccccc1 19879284 VRJWIGOUCFASPV-AWEZNQCLSA-N 225.335 4.120 0 40 BIAB CCCCCC(=O)c1ccc(C)c(C)c1 36944790 WBAYOHQUOKPYOS-UHFFFAOYSA-N 204.313 4.066 0 40 BIAB CCCCN[C@H](C)c1ccccc1O[C@H](C)CC 66181957 JZXFIVKTRXUSJS-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB CC(C)(C)CC(=O)c1cc(F)c(Cl)c(F)c1 382672816 CTLJJLQENNOEQH-UHFFFAOYSA-N 246.684 4.237 0 40 BIAB CC(C)Oc1ccc(Nc2ccccc2)cc1 410254 CVVFFUKULYKOJR-UHFFFAOYSA-N 227.307 4.217 0 40 BIAB CC1(C)CCC(C)(C)c2cc(Cl)c(O)cc21 1758675 YUESNYSOWGZFHM-UHFFFAOYSA-N 238.758 4.395 0 40 BIAB CC(=O)[C@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 4429390 MUOGGUQEQVKTFQ-GZBFAFLISA-N 222.372 4.208 0 40 BIAB CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C)OCC[C@@H]12 4556062 YPZUZOLGGMJZJO-SJXGUFTOSA-N 236.399 4.408 0 40 BIAB in-man CCCNCc1ccc(-c2ccc(Cl)cc2)o1 7262390 DMTITNUXDJOJSL-UHFFFAOYSA-N 249.741 4.100 0 40 BIAB Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 20156644 WHXNLZYJAWLDPQ-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCc1cccc(Nc2nc3ccccc3o2)c1 48544337 XJRDYQSCINUHGO-UHFFFAOYSA-N 238.290 4.134 0 40 BIAB CCC(C)(C)C(=O)c1c(C)cc(C)cc1C 54402061 ASSTYDBYEMIRKD-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB CC1=CC[C@@]23[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@H]13 100201505 XUEHVOLRMXNRKQ-FQKPHLNHSA-N 204.357 4.271 0 40 BIAB in-vitro CCCC[C@H](CC)C(=O)c1ccccc1OC 164102997 XALYNYDUZPEELU-LBPRGKRZSA-N 234.339 4.094 0 40 BIAB CCCCC(=O)c1cccc(Cl)c1C 95916381 FJJJWLSGAKSBNL-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CC(C)C1=Cc2cccc(Br)c2C1 147440879 UPYYOTKNVMQERO-UHFFFAOYSA-N 237.140 4.045 0 40 BIAB CC(C)c1ccc(C(=O)c2cccc(F)c2)cc1 11631580 MMKCQVIDFFPIMH-UHFFFAOYSA-N 242.293 4.180 0 40 BIAB CC[C@H](C)CN[C@H](C)c1cc2ccccc2o1 37070854 FEVSNISPYSCSHC-NWDGAFQWSA-N 231.339 4.130 0 40 BIAB CCC(=O)Oc1ccccc1C1CCCCC1 1687409 RLHLGBYRGBCTAN-UHFFFAOYSA-N 232.323 4.050 0 40 BIAB Clc1ccc(CCc2ccccc2)cc1 1712733 WZTJFRVXSHGGEF-UHFFFAOYSA-N 216.711 4.125 0 40 BIAB C(=C\c1ccccc1)\C=C\c1ccccc1 17860395 JFLKFZNIIQFQBS-MFUUIURDSA-N 206.288 4.413 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(C)s1 36942620 WXCMCMMTAAZISZ-LLVKDONJSA-N 224.369 4.456 0 40 BIAB CCCCN1CCCC[C@H]1c1ccccc1OC 72221484 PEYMSWGWPMFSPP-HNNXBMFYSA-N 247.382 4.022 0 40 BIAB CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CO)CC2)CC1 100057552 ALAOSSIICXVRMS-RUPPMWDTSA-N 238.415 4.392 0 40 BIAB FC(F)c1cc(Cl)sc1Br 575629343 RHIWEXOAEQCMPI-UHFFFAOYSA-N 247.491 4.102 0 40 BIAB Cc1cc([C@]2(O)CCCC[C@@H]2C)cc(C)c1C 1027406 ZTLWFAJSDPJAGV-BBRMVZONSA-N 232.367 4.010 0 40 BIAB CCC(CC)COC(=O)c1ccc(C(C)C)cc1 1570930 AVPXJPWCHRWRFW-UHFFFAOYSA-N 248.366 4.403 0 40 BIAB CCCOC(=O)C(CC(C)(C)C)CC(C)(C)C 1587691 XZLWJDVVGHYHCT-UHFFFAOYSA-N 242.403 4.428 0 40 BIAB Cc1cc2c3c(cccc3c1)C(=O)c1ccccc1-2 4769285 KZVJTAYLEAJHMU-UHFFFAOYSA-N 244.293 4.360 0 40 BIAB CCCC[C@@H](CC)C(=O)c1sccc1C 42728620 ZWIPALTZKRZOST-LLVKDONJSA-N 224.369 4.456 0 40 BIAB CC1(C)CCC[C@@]2(C)[C@H]3C[C@H]4[C@@H]([C@H]31)[C@]42C 109609671 WCEIQUQVIOGRBF-ZVOPPPCBSA-N 204.357 4.105 0 40 BIAB Fc1cccc(-c2ncc(-c3ccccc3)o2)c1 393702 JZLKUOILTZUDBI-UHFFFAOYSA-N 239.249 4.148 0 40 BIAB C1CCCCC[C@@H]2COC[C@H]2CCCC1 2116083 ZOMKNVYKXOZLFE-ZIAGYGMSSA-N 210.361 4.164 0 40 BIAB biogenic Cc1cccc(NCc2ccccc2Cl)c1 19737943 AVPBTKHRIVLGST-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CC[C@H](C)Sc1ccc(N)c(C(F)(F)F)c1 19869624 AOEHQUVZVOVLRM-ZETCQYMHSA-N 249.301 4.178 0 40 BIAB in-vitro C[C@H](Sc1ccccc1)c1ccc(N)cc1 40909244 VKYWQQYOUXGYRB-NSHDSACASA-N 229.348 4.122 0 40 BIAB CCN[C@@H](CC)c1cccc(Cl)c1Cl 55224085 UOCISACWJPFRPS-JTQLQIEISA-N 232.154 4.054 0 40 BIAB Cc1ccn2cc(-c3ccc(F)cc3)cc2c1 89771 RTBSSFWVTZMMHF-UHFFFAOYSA-N 225.266 4.054 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1cccc(C)c1C 2057781 ALLUOZWDPFVPOO-AWEZNQCLSA-N 247.382 4.458 0 40 BIAB CCCC[C@](c1ccccc1)(C(C)C)N(C)C 5554653 GUJGJZGGYMAVLI-MRXNPFEDSA-N 233.399 4.290 0 40 BIAB CC[C@@H](Nc1ccc(SC)cc1)C(C)C 37197611 PLDBUIGIXFJMIW-CYBMUJFWSA-N 223.385 4.255 0 40 BIAB CC1=C[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 71785869 BYUGMMVWPCHDPA-NKWVEPMBSA-N 242.215 4.164 0 40 BIAB CC1=CC[C@@H]2[C@]3(C)CC[C@]2(C(C)C)[C@@H]1C3 102918406 DDCJLJFWJSAFEV-TUVASFSCSA-N 204.357 4.415 0 40 BIAB c1ccc2cc(-c3nc4cnccc4o3)ccc2c1 226281564 ICYJHXPLIJGBCX-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB c1ccc(-c2cc3nc4ccccc4nc3o2)cc1 1653848 SUFMUKBWDBALLJ-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB CCCC[C@@H](CC)CNCc1ccc(OC)cc1 5553638 QXOKWSXHRCGVFX-CQSZACIVSA-N 249.398 4.001 0 40 BIAB Fc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 6622645 QWFFULZVXNTEMO-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB Cc1ccc(C(C)(C)C[C@](C)(O)C(C)C)cc1 8613692 WYOWCXVAPQXMQW-INIZCTEOSA-N 234.383 4.070 0 40 BIAB CCCC(CCC)Oc1c(N)cccc1Cl 8730292 QVNVNLKFTBOGNP-UHFFFAOYSA-N 241.762 4.270 0 40 BIAB CC1=C(CC[C@@H](C)O)[C@@H](/C(C)=C\C(C)C)CC1 17300435 BPJQMTYSVLGTTB-YYKIQEHNSA-N 236.399 4.476 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccccc1N(C)C 575358256 MNHCZZPZSHKWRF-CYBMUJFWSA-N 247.382 4.152 0 40 BIAB CCOc1ccccc1/C=C1\C=Nc2ccccc21 1735996 IREBAQXMBBRIFR-SDNWHVSQSA-N 249.313 4.342 0 40 BIAB Cc1cc2nc(-c3ccccc3F)oc2cc1C 62533397 SWQMQPNHJATQIQ-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CC[C@@H](Cl)C(=O)c1ccccc1C(C)C 382673963 IGTJTUBPWJROSH-GFCCVEGCSA-N 224.731 4.010 0 40 BIAB CCCCCc1c(Cl)c(O)cc(O)c1Cl 1857780014 ULYOMVHNDNWPMK-UHFFFAOYSA-N 249.137 4.137 0 40 BIAB CC/C(=C\c1ccc(Cl)c(Cl)c1)[N+](=O)[O-] 17284698 IOAJWDUHRZDCAJ-VMPITWQZSA-N 246.093 4.021 0 40 BIAB CC(C)CC[C@H](O)c1ccc(C(F)(F)F)cc1 45328602 PMBZJKZBSCOAEQ-LBPRGKRZSA-N 246.272 4.175 0 40 BIAB CCCCC(=O)c1c(Cl)cccc1Cl 107711006 AMCIYVHHSBVTPZ-UHFFFAOYSA-N 231.122 4.366 0 40 BIAB CCOc1ccc(-c2cc3ccccn3c2)cc1 493991 JXRXDMSHMFFLCW-UHFFFAOYSA-N 237.302 4.005 0 40 BIAB CCC/C=C(/CC)COC(=O)Nc1ccccc1 1577877 OIFLMEJKLXXBJL-LCYFTJDESA-N 247.338 4.372 0 40 BIAB Cc1c(Cl)c(N)c(Cl)c(Cl)c1Cl 1610417 RDEMJDSJUBOSLQ-UHFFFAOYSA-N 244.936 4.191 0 40 BIAB CCCCCC(=O)O[C@H]1CCCC[C@@H]1C(C)C 1615220 BXKYTQKOQIKRJL-KGLIPLIRSA-N 240.387 4.325 0 40 BIAB Cc1cc2c(cc1C)C(C)(C)CC2(C)C 1747507 SXYSHLLLLRYPIB-UHFFFAOYSA-N 202.341 4.262 0 40 BIAB Clc1cccc2c1Nc1ccccc1O2 5517634 ZFNHVQFLFYDPCY-UHFFFAOYSA-N 217.655 4.189 0 40 BIAB CC[C@H](C)C(=O)c1cc(C)c(Cl)c(C)c1 382703614 QPEXQBQGESYAEN-QMMMGPOBSA-N 224.731 4.186 0 40 BIAB CC(=O)c1cc2c(cc1F)C(C)(C)CCC2(C)C 1758684 IEUHBZDFJKSUPI-UHFFFAOYSA-N 248.341 4.377 0 40 BIAB S=c1[nH]c(C2CCCCC2)nc2ccccc12 5757271 ACXXUPKPZYJCCP-UHFFFAOYSA-N 244.363 4.340 0 40 BIAB Cc1ccc(NCc2cccc(F)c2)cc1Cl 19998249 LXEIZKAUDCMUCI-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccc(NCc2ccccc2F)cc1Cl 20556984 LSKYBTVQTBWICU-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Nc1ccccc1-c1ccc(Cl)c(Cl)c1 21950973 IYVFZLUOEPWZSC-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB CCCCC(=O)c1cccc2ccccc12 54438502 UNHVTPJHHPGYQZ-UHFFFAOYSA-N 212.292 4.213 0 40 BIAB Cc1ccc2nc(-c3cccc(F)c3)oc2c1C 62533424 PKWPLYCUQNPRRF-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB Cc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1 70238370 AUJQCVRZIYXDMY-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CC(C)c1ccc2ccc(Cl)nc2c1 575422071 FKTUGWOVQMSCTH-UHFFFAOYSA-N 205.688 4.012 0 40 BIAB CC1=Cc2cccc(-c3ccccc3)c2C1 2568262 JQCCMEDYANGBOG-UHFFFAOYSA-N 206.288 4.313 0 40 BIAB N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 16283848 OVRCVYIHGIEHHY-UHFFFAOYSA-N 247.750 4.489 0 40 BIAB CC(=O)c1cc2c3c(c1)CCCCC3CCCC2 36377919 QIPXCFRQLDJRKH-UHFFFAOYSA-N 242.362 4.426 0 40 BIAB CC(F)(F)c1ccc(Cl)c(Cl)c1 72265651 MQZFHEVMCSILDA-UHFFFAOYSA-N 211.038 4.105 0 40 BIAB CCCCC(=O)c1cc(F)cc(C(F)(F)F)c1 575242852 LRFTVWODZBQJAE-UHFFFAOYSA-N 248.219 4.217 0 40 BIAB Cc1[nH]c2ccccc2c1-c1ccccc1 1722225 FLOZFGKBZCCIHS-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB biogenic CCCCCNCc1cccc(Cl)c1Cl 7261340 CJSNMTHTLKTACO-UHFFFAOYSA-N 246.181 4.273 0 40 BIAB Clc1cc2ccccc2cc1Br 71256774 UCEGSRIJXCCEST-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB CC1=C2[C@H](CC1)[C@@H](C)CC[C@H]1[C@@H]2C1(C)C 248339274 SPCXZDDGSGTVAW-TWJQMWNJSA-N 204.357 4.415 0 40 BIAB CC[C@H](C)c1ccccc1NC(=O)C(C)(C)C 568843 SKINEMPYRAMZSX-NSHDSACASA-N 233.355 4.185 0 40 BIAB Clc1ccccc1Cn1ccc2ccccc21 581671 ZDPABBCSBXKBNH-UHFFFAOYSA-N 241.721 4.343 0 40 BIAB CC(C)(C)CCC[C@H](C(=O)O)c1ccccc1 1648376 FQCFANBTMWZHEX-ZDUSSCGKSA-N 234.339 4.071 0 40 BIAB CSc1ccc2cc(SC)ccc2c1 6019887 KRDUPYZJDYFJOC-UHFFFAOYSA-N 220.362 4.284 0 40 BIAB Clc1ccc(-c2ccc(Cl)nc2)cc1 34117123 AHHKONLQEWVLGR-UHFFFAOYSA-N 224.090 4.055 0 40 BIAB in-vitro COc1ccc(Nc2ccccc2C)c(C)c1 59434182 TWTVEAVLDYMIHG-UHFFFAOYSA-N 227.307 4.056 0 40 BIAB CC1(C)Cc2ccccc2/C1=C/c1ccccn1 5549415 XLBLHMCLOLUFNH-WJDWOHSUSA-N 235.330 4.205 0 40 BIAB COc1ccccc1N[C@@H](C)c1ccc(F)cc1 19901901 LVSHCBJXSMBUIN-NSHDSACASA-N 245.297 4.007 0 40 BIAB CCC(CC)C(=O)c1ccc(Cl)s1 34976870 LXGVINILYKWEFU-UHFFFAOYSA-N 216.733 4.020 0 40 BIAB FC(F)(F)c1ccc2c(c1)CCCC=C2 71259672 JUFADTNPMDPPFN-UHFFFAOYSA-N 212.214 4.055 0 40 BIAB CCCCCC(=O)c1cc(Cl)ccc1OC 79429392 IDNVNSHOPYNSQY-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(C(F)(F)F)cc1 165323396 UTXZMCIRIQMTHF-VIFPVBQESA-N 244.256 4.324 0 40 BIAB CC(C)(C)[C@@H]1C[C@@H](C(=O)O)C[C@H](C(C)(C)C)C1 245230455 SDBIAEILEIYIMG-CNDDSTCGSA-N 240.387 4.196 0 40 BIAB CCOc1ccc(CNc2ccc(C)cc2)cc1 516845 NIXXCXQRKKZLCM-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB O=Nc1c(Cl)cc(Cl)cc1Cl 5783931 ASVJEKOYAPBKKG-UHFFFAOYSA-N 210.447 4.045 0 40 BIAB Clc1ccc2nc3c(c(Cl)c2c1)CCC3 11763846 DSAXMSKPQOLUOU-UHFFFAOYSA-N 238.117 4.030 0 40 BIAB O=C(CCC1CCCC1)c1cc(F)ccc1F 36940212 QKCBZIQJWZIYAN-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB C/C1=C\CC[C@@H](C)/C=C/[C@H](C(C)(C)O)CC1 39076272 ZVZPKUXZGROCDB-ZFQZWWLUSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro Cc1ccccc1C(=O)c1cc(F)cc(Cl)c1 95916228 YSQAMBWAJMHIFY-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1cc(C(=O)c2ccccc2C)ccc1Cl 95916532 GHEYKLHRAOUXPL-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)c1ccccc1O 100740550 LIZPVLROUSCWGB-HSMVNMDESA-N 230.351 4.106 0 40 BIAB Cc1cc([C@@]2(O)CCCC[C@H]2C)cc(C)c1C 1027400 ZTLWFAJSDPJAGV-CZUORRHYSA-N 232.367 4.010 0 40 BIAB Cc1ccc2ccc(-c3ccccc3)nc2c1 1729416 MXYQBWLLLVCZLN-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB CCCCCC(=O)c1ccc(C)cc1C 26479459 VQMOWNRIZOITBN-UHFFFAOYSA-N 204.313 4.066 0 40 BIAB CCC(=O)c1ccc(-c2cccc(C)c2)cc1 26544131 AGDDVVBNDSWTBG-UHFFFAOYSA-N 224.303 4.255 0 40 BIAB CC1(C)[C@@]2(C)[C@H]3CC[C@@H]3[C@@]12c1ccccc1 71785937 ZJXXAOMDVFFYIE-UGQVUOCMSA-N 212.336 4.010 0 40 BIAB c1ccc(CN2CCC[C@H]2c2cccs2)cc1 72221642 IDPGHBMSPZYCNK-AWEZNQCLSA-N 243.375 4.085 0 40 BIAB CC(C)c1c[nH]c2cc([C@H]3CCCCN3)ccc12 1857786907 MFZWGBYIARBOPC-OAHLLOKOSA-N 242.366 4.106 0 40 BIAB Cc1cccc(C(=O)CCc2ccccc2C)c1 2516360 FTLWJJHYWFMCDP-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB C[C@]1(CO)CCC[C@@]2(C)C3=C(CCCC3)CC[C@H]12 5004479 FRRWKLFACRBDGO-ZACQAIPSSA-N 248.410 4.456 0 40 BIAB Cc1ccc(-c2nc3ccc(C)cc3o2)c(C)c1 6522308 MYZFYEGPZUACTN-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CCC[C@H](N)c1ccc(Oc2ccccc2)cc1 21507151 CHDHZIACYPQLDY-INIZCTEOSA-N 241.334 4.279 0 40 BIAB CCCSc1cccc2ccccc12 34129843 NREKZWPYGVASKZ-UHFFFAOYSA-N 202.322 4.342 0 40 BIAB CC(C)(C)C(=O)CSc1ccc(Cl)cc1 34410267 YAMGGOCRPIXGTG-UHFFFAOYSA-N 242.771 4.047 0 40 BIAB O=C1CCCc2ccc(C3CCCCC3)cc21 34530025 KOBCCFWRXKRBJZ-UHFFFAOYSA-N 228.335 4.253 0 40 BIAB CC[C@@H](C)C(=O)c1cc(Cl)ccc1Cl 37378204 HUOLPQHZKGGWHG-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB CCCCS[C@](C)(CC(=O)C1CC1)C1CC1 40166285 ICKHTZCUBFLNDT-CQSZACIVSA-N 240.412 4.058 0 40 BIAB Cc1cc(Cl)ccc1NC[C@H]1CC[C@H]1C 256050723 GFZPHJUYKOIYKO-MWLCHTKSSA-N 223.747 4.106 0 40 BIAB Cc1cccc(C)c1CCC(=O)c1ccccc1 2517575 VGYTXHCUZHLCJO-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB C(=C/c1ccnc2ccccc12)\c1cccs1 7366929 YKAFOBODZFZHQY-BQYQJAHWSA-N 237.327 4.467 0 40 BIAB Fc1cccc(-c2cc3ccccc3o2)c1 196311888 GHJNBTLOOLFKGU-UHFFFAOYSA-N 212.223 4.239 0 40 BIAB CC[C@H](C)Oc1ccccc1[C@H](C)NCC(C)C 225159603 KAQOLNJUJXJJMK-KBPBESRZSA-N 249.398 4.171 0 40 BIAB Cc1cc(Cl)cc(Cl)c1OC(C)(C)C 2362804898 PRBPNGQRPHARCH-UHFFFAOYSA-N 233.138 4.479 0 40 BIAB C[C@@H](O)c1cc(C(C)(C)C)cc2c1CCC2(C)C 2290965 OCTKYYGGDRLTPB-LLVKDONJSA-N 246.394 4.261 0 40 BIAB Clc1nc(-c2cccs2)nc2ccccc12 2628639 XBTCAVUUTNKLJG-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CC(C)(C)CC(C)(C)NC(=O)Nc1ccccc1 16322828 NRVNNVIUQDDVEY-UHFFFAOYSA-N 248.370 4.023 0 40 BIAB O=Cc1ccc(C2CCCCC2)c(Cl)c1 22012334 CPMNCPJGQAMUGN-UHFFFAOYSA-N 222.715 4.200 0 40 BIAB Cc1c(Cl)cccc1C(=O)c1ccc(F)cc1 75872169 CRZWVUUBPITGFQ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCc1ccc(Nc2cc(C)ccn2)cc1 196745825 ZHNJALGDFQWEMJ-UHFFFAOYSA-N 226.323 4.086 0 40 BIAB CCCCC[C@H](C)Oc1c(N)cccc1Cl 8730289 UFDIZBXZEAAVQB-JTQLQIEISA-N 241.762 4.270 0 40 BIAB Cc1cc(N)ccc1Oc1cccc(C(C)C)c1 14630533 UHQLCQMKGVULDA-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCCCCCC(=O)c1ccccc1C 53765453 OLRWECDRQKACLW-UHFFFAOYSA-N 204.313 4.148 0 40 BIAB CC1=C[C@@H](C)[C@@H](CNC2CCCCC2)[C@H](C)C1 102674531 SCIDAAFYEQBFPN-IIAWOOMASA-N 235.415 4.147 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccc(OC)c1 164052135 QXTNRKYFVJOBIY-GFCCVEGCSA-N 234.339 4.094 0 40 BIAB CCc1c(C)nc2ccc(C)cc2c1Cl 291374 RWDBYGDBQICAGI-UHFFFAOYSA-N 219.715 4.067 0 40 BIAB CCCCCc1cc(Cl)cc(Cl)c1O 1687203 HGARNIXVUPDCTH-UHFFFAOYSA-N 233.138 4.432 0 40 BIAB CCC(C)(C)C(=O)c1cccc(C(F)(F)F)c1 2514206 YBIVHTILZQHMCA-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB CC[C@H](C)[C@H]1CCC[C@H]([C@H](C)CC)C1=O 4774887 DAHPLMKJYAYVAZ-YVECIDJPSA-N 210.361 4.064 0 40 BIAB c1cncc(-c2nc3c(ccc4ccccc43)o2)c1 73638609 WLMYNXSKKRQDSI-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB Clc1ccc(-c2ccccn2)cc1Cl 95728159 GTUGQMGQIBYDDV-UHFFFAOYSA-N 224.090 4.055 0 40 BIAB Clc1nc2cc(Cl)c(Cl)cc2s1 95755887 WNVSIKFDDOOWGR-UHFFFAOYSA-N 238.526 4.257 0 40 BIAB CCCCC[C@H]1CC[C@H](CCC(=O)O)CC1 247634411 CWOFWNKARJIFNI-JOCQHMNTSA-N 226.360 4.238 0 40 BIAB CCCCCOC(=O)CCCC1CCCCC1 1696925 PSCZPAALAWVVKQ-UHFFFAOYSA-N 240.387 4.470 0 40 BIAB CCCCC[C@H](CCC)COC(=O)C(C)C 2048602 IGZVCPHKPFWBBP-ZDUSSCGKSA-N 228.376 4.182 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1ccc(C)c(C)c1 2061716 OTDYHUFOLWOYRA-CQSZACIVSA-N 247.382 4.458 0 40 BIAB CCCCCC[C@H](C)NCc1ccccc1OC 20305265 ZIYFDXCYNVGUMZ-AWEZNQCLSA-N 249.398 4.144 0 40 BIAB C1CCC(C2=N[C@@H]3CCCC[C@@H]3SC2)CC1 31949060 RGGMMNHBCJTBMQ-OCCSQVGLSA-N 237.412 4.066 0 40 BIAB O=[PH](OC1CCCCC1)OC1CCCCC1 150467430 BKIHABIKDJAKKT-UHFFFAOYSA-N 246.287 4.075 0 40 BIAB CC(=O)c1ccc2c3c(cc(C)c2c1)CCCC3 1641713 SCQBZCGEYWNZBR-UHFFFAOYSA-N 238.330 4.230 0 40 BIAB CCCC(=O)Oc1ccc(C2CCCCC2)cc1 1866944 YAKYRBDAOSFFGI-UHFFFAOYSA-N 246.350 4.440 0 40 BIAB FC1(F)S[C@@H]2CCC=CCC[C@H]2C1(F)F 8642308 CACOAUUEYJRRHA-HTQZYQBOSA-N 240.265 4.076 0 40 BIAB CCCC[C@]1(c2ccc(Cl)cc2Cl)CO1 38272760 SBPUYQOPWLYDBB-GFCCVEGCSA-N 245.149 4.409 0 40 BIAB in-vitro Clc1cccc2sc(-c3cccnc3)nc12 45920960 BMGHLWKXHXKALR-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CC(C)CC(=O)c1cccc2ccccc12 54438550 HJCQECPIMVMCSN-UHFFFAOYSA-N 212.292 4.069 0 40 BIAB c1ccc2c(c1)C1[C@H]3c4ccccc4[C@H]1[C@@H]1C2[C@@H]31 104104926 MKSHBBWNSZNYCZ-WAGLDWSNSA-N 230.310 4.008 0 40 BIAB C[C@@]1(CO)CCC[C@@]2(C)C3=C(CCCC3)CC[C@H]12 5004480 FRRWKLFACRBDGO-IKGGRYGDSA-N 248.410 4.456 0 40 BIAB CCCCCNCc1ccc(-c2ccccc2)o1 7261330 BRYKQONBEHOQRY-UHFFFAOYSA-N 243.350 4.226 0 40 BIAB Cc1ccc(N[C@@H](C)c2cccs2)cc1 19964435 GEOGSTNUFKJGHC-NSHDSACASA-N 217.337 4.230 0 40 BIAB Cc1cccc2sc(-c3ccc(F)cc3)nc12 45946725 DTWFFVBYMSSYGY-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB CCSc1nccn1-c1ccccc1C(C)C 58537211 MLZCLEGILZEVNI-UHFFFAOYSA-N 246.379 4.108 0 40 BIAB Cc1cc(S)cc(C)c1OCCC(C)C 95731711 UYPUGMAUFLUPGR-UHFFFAOYSA-N 224.369 4.017 0 40 BIAB Cc1ccc(C(=O)C(C)(C)CCl)c(Cl)c1 389355517 ATDTXKYBTSXANN-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB Cc1ccccc1CNC1CCCCCCC1 7523568 SCDVHQOGNIWJKK-UHFFFAOYSA-N 231.383 4.198 0 40 BIAB CC(C)[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1 21506908 VNLSLDIFZLYNTO-MNOVXSKESA-N 225.763 4.035 0 40 BIAB Sc1ccc(COCC2CCCCC2)cc1 95738828 NGTFJNZUQHJQHU-UHFFFAOYSA-N 236.380 4.072 0 40 BIAB CCCCCC[C@H](C)Oc1ccccc1C=O 1695519 UKFLFKORKJLMNO-ZDUSSCGKSA-N 234.339 4.237 0 40 BIAB CCCCC(=O)c1ccc(C(C)C)cc1 5417702 TXRYRRIGBQLQIZ-UHFFFAOYSA-N 204.313 4.183 0 40 BIAB C[C@@H](NC1CCCCCC1)c1cccs1 20561438 MICKHYSRVOEHEO-LLVKDONJSA-N 223.385 4.122 0 40 BIAB CCCCCCC1(O)C2CC3CC(C2)CC1C3 66352065 DSLBNHBYHWTJGP-UHFFFAOYSA-N 236.399 4.144 0 40 BIAB CC(=O)[C@@]1(C)CCC2=C(C1)C(C)(C)CCC2 1589967 FYVIXTXWYBVEME-HNNXBMFYSA-N 220.356 4.272 0 40 BIAB Oc1ccc(/C=C\c2ccc(Cl)cc2)cc1 17145812 MYQBBEYFTBZYRE-UPHRSURJSA-N 230.694 4.216 0 40 BIAB Fc1ccc(NCc2ccc(Cl)cc2)cc1 19941955 PYPLTHRBFCMNSK-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CCCCCC(=O)c1cccc(Cl)c1 38350946 ZUONRLGIIPKQFH-UHFFFAOYSA-N 210.704 4.103 0 40 BIAB CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)c1ccccc1O 100740549 LIZPVLROUSCWGB-MKBNYLNASA-N 230.351 4.106 0 40 BIAB biogenic CC(C)c1ccc([C@@H]2O[C@H](C)CC(C)(C)O2)cc1 1677969 PDVNVZULPFBIIB-IUODEOHRSA-N 248.366 4.413 0 40 BIAB C[C@@H]1CC[C@@](C)(C(=O)c2ccccc2)C1(C)C 3845924 LJOUNTJHVBFYHE-WBMJQRKESA-N 230.351 4.332 0 40 BIAB biogenic Cc1ccccc1[C@@H](O)c1cccc2ccccc12 4072047 WHJQHVRFSBBAJH-GOSISDBHSA-N 248.325 4.230 0 40 BIAB CC(C)(C)Cc1ccc(Br)cc1 71869700 WTZCNAALDORGPB-UHFFFAOYSA-N 227.145 4.038 0 40 BIAB Cc1ccnc(Nc2cc(C)ccc2Cl)c1 228952973 ZKTCTUBYUIFAFM-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@@H]2C 6202159 NNHYOOCXPLESAS-SGXQQNEYSA-N 242.362 4.222 0 40 BIAB biogenic Cc1ccc([C@@H](C)Nc2ccccc2)s1 19879652 IDEDNQUTYIMLTQ-LLVKDONJSA-N 217.337 4.230 0 40 BIAB CSc1ccc(CNc2ccccc2F)cc1 21500958 DRPRIYGNOWIROR-UHFFFAOYSA-N 247.338 4.160 0 40 BIAB CC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 29124380 VBAQVFCZCXSCIR-UKRRQHHQSA-N 232.367 4.003 0 40 BIAB in-vitro CC(C)(C)C(=O)c1cc(F)cc(C(F)(F)F)c1 197965386 YFNFKPWCWZPAAU-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB CC[C@H](C)Oc1cccc([C@H](C)N[C@H](C)CC)c1 225165873 XMCYJFZFXLYUIP-RDBSUJKOSA-N 249.398 4.313 0 40 BIAB CC[C@H](Cl)C(=O)c1cccc2ccccc12 382697302 LOHNDWVYRIIGIQ-ZDUSSCGKSA-N 232.710 4.040 0 40 BIAB CC1=C[C@H](C)[C@H](CNC2CCCCC2)[C@H](C)C1 4844015 SCIDAAFYEQBFPN-LZWOXQAQSA-N 235.415 4.147 0 40 BIAB CC[C@@H](C)[C@H](C)Nc1ccc(SC)cc1 21794012 LXLZUHOKIOLBRJ-MNOVXSKESA-N 223.385 4.255 0 40 BIAB Clc1cccc2sc(-c3ccncc3)nc12 45920957 MYRRCLWWMUUGOR-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB Cc1cc(C)cc(-c2nc3ccc(C)cc3o2)c1 73639600 MMZYXZSTHVVZCA-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CCCCc1ccc([C@H](O)c2ccccc2)cc1 41066638 BTLNDVZCFWAXAP-QGZVFWFLSA-N 240.346 4.111 0 40 BIAB COC(=O)CCCCCCCCc1ccccc1 72194234 QIDSVRONUDDBDA-UHFFFAOYSA-N 248.366 4.133 0 40 BIAB biogenic,in-vitro Cc1cc(F)cc(C(=O)CCC2CCCC2)c1 169074147 CMCHSNULJXDZIX-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB FC(F)(F)c1c(Cl)cccc1C1CC1 1857793516 DMNKPGNXYADGCG-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB CCCC(=O)O[C@H]1CCCC[C@@H]1c1ccccc1 1695533 QSNMQQDVFWNDNI-CABCVRRESA-N 246.350 4.056 0 40 BIAB CC(C)CNc1ccc(OC(F)F)c(Cl)c1 21008158 BKHFPVDHHVGNIL-UHFFFAOYSA-N 249.688 4.009 0 40 BIAB Cc1cccc(Cc2nc3ccc(C)cc3o2)c1 199803259 RAYKJVSTXPEWIB-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB O[C@@H](CCc1ccccc1)c1ccc(Cl)cc1 1686432 DBGJHSSLHOMBQQ-HNNXBMFYSA-N 246.737 4.006 0 40 BIAB CC(C)(C)CC(=O)c1cccc(C(F)(F)F)c1 2514159 RADFQZAHBGMHQW-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB CC(C)c1cc(C(C)C)c(C(N)=O)c(C(C)C)c1 32255940 VKVQHDYFWXJVHI-UHFFFAOYSA-N 247.382 4.156 0 40 BIAB Cc1ccccc1-c1ccc(Cl)c(C(=O)O)c1 38068280 YNWTZXXKFXJCND-UHFFFAOYSA-N 246.693 4.014 0 40 BIAB in-vitro C=Cc1ccc(C(=O)/C=C/c2ccccc2)cc1 39201125 JKESDTZAZJPCHW-JLHYYAGUSA-N 234.298 4.226 0 40 BIAB CC[C@@H](OCC(C)C)c1ccc(S)cc1 72220256 HWEUGZLPDPBYGK-CYBMUJFWSA-N 224.369 4.099 0 40 BIAB Cc1ccc(C(=O)c2ccccc2C)cc1Cl 95916417 QHHGZIMCNQEXKM-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc2c(c1)Cc1cc3ccccc3nc1-2 1434588 ZYFLMAUAHMVVKS-UHFFFAOYSA-N 231.298 4.114 0 40 BIAB CCCC[C@@H](CC)[C@@H]1O[C@H](C)CC(C)(C)O1 4124618 RNNZTHKVAQBLJZ-JHJVBQTASA-N 228.376 4.133 0 40 BIAB Cc1cc(C)c2oc(-c3cccc(F)c3)nc2c1 22336883 FYNHTDKFGRANIT-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CC[C@H](C(=O)c1sccc1C)c1ccccc1 42728607 VBUAXXHLXCLLIN-ZDUSSCGKSA-N 244.359 4.433 0 40 BIAB CCc1ccc2oc(-c3ccc(F)cc3)nc2c1 62533388 PAMYTSYTLCLVQO-UHFFFAOYSA-N 241.265 4.196 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccccc1N(C)C 575358257 MNHCZZPZSHKWRF-ZDUSSCGKSA-N 247.382 4.152 0 40 BIAB Cc1ccc(C(=O)c2cccc(Cl)c2)c(C)c1 1691204 COFUWPXPXNYUOV-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB C=Cn1ccc(CCC)c1-c1ccccc1 5714816 LSBFZZMULJLKEW-UHFFFAOYSA-N 211.308 4.208 0 40 BIAB C[C@@H](CNC1CCCCCCC1)c1ccccc1 10475360 SQDIZYCQZMOBTK-HNNXBMFYSA-N 245.410 4.493 0 40 BIAB CCOc1ccccc1/C=C1/C=Nc2ccccc21 17023424 IREBAQXMBBRIFR-KAMYIIQDSA-N 249.313 4.342 0 40 BIAB c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1 78740435 OFLIQILVJSTLDM-UHFFFAOYSA-N 226.363 4.446 0 40 BIAB CC(C)(C)c1ccc(-c2ccco2)cc1 11565673 DRFTWAOIXAHSQD-UHFFFAOYSA-N 200.281 4.244 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](c1ccc(O)cc1)C2 100716291 DUDPYRGZUMHGFQ-NOLJZWGESA-N 230.351 4.322 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(Cl)c(C)c1 233272406 JIGXWNAELPQAGX-SECBINFHSA-N 224.731 4.267 0 40 BIAB CCCC[C@@H](CC)Cc1ccc(C=O)s1 1776010954 LATRVZULALXVCR-LLVKDONJSA-N 224.369 4.320 0 40 BIAB CC1=Nc2cc3ccccc3cc2C1(C)C 4151159 OOBXMOUQHBICOQ-UHFFFAOYSA-N 209.292 4.223 0 40 BIAB CC(=O)c1ccc(-c2ccccc2Cl)s1 6159120 BFYUAUAWCRMZSS-UHFFFAOYSA-N 236.723 4.271 0 40 BIAB CSc1ccc(NC2CCCCC2)cc1 19906480 CVGXYNBRERUJQJ-UHFFFAOYSA-N 221.369 4.153 0 40 BIAB Cc1ccc(N[C@H](C)c2cccs2)cc1 19964434 GEOGSTNUFKJGHC-LLVKDONJSA-N 217.337 4.230 0 40 BIAB Cc1cc(Cl)c(Cl)cc1C(F)(F)F 55161685 OARYHYOOIUIKFZ-UHFFFAOYSA-N 229.028 4.321 0 40 BIAB in-vitro Cc1cccc(C(=O)Cc2ccccc2)c1Cl 113416030 NYLOSCNXUBTRCU-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB CC(=O)CCCCSc1ccccc1Cl 37331238 VZDULMRNVBVMND-UHFFFAOYSA-N 242.771 4.191 0 40 BIAB Cc1ccc2nc(Cc3ccccc3)oc2c1C 73638738 COLOGAGLLOZNLF-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB CCC(C)(C)C(=O)c1ccc2ccccc2c1 147049208 HOXJBKDKHLUSIK-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB Cc1nc(-c2ccccc2)cc(-c2ccccc2)n1 331554 WMVXYAZRLQCIMW-UHFFFAOYSA-N 246.313 4.119 0 40 BIAB c1ccc2c(c1)CSc1ccccc1N2 347227 JVWKQCOSIPNOKD-UHFFFAOYSA-N 213.305 4.036 0 40 BIAB Nc1ccc(Cl)cc1CSc1ccccc1 1869923 PUAHYGGTRIREJM-UHFFFAOYSA-N 249.766 4.215 0 40 BIAB CC(C)c1ccc(C(=O)CC(C)(C)C)cc1 36819440 ZCXYAHXXMCPBCT-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB CCCCN1CCCC[C@@H]1c1ccccc1OC 72221483 PEYMSWGWPMFSPP-OAHLLOKOSA-N 247.382 4.022 0 40 BIAB Cc1ccc(CCC(=O)C2CCCCC2)cc1C 2517678 FDYZSNMDQDCAET-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB CCCC(CCC)C(=O)Nc1c(C)cccc1C 3642187 JUYZPNJGFNHTAW-UHFFFAOYSA-N 247.382 4.458 0 40 BIAB Cc1ccc(-c2cc3ccccc3n2C)cc1 4748287 SXWZSHQOHDXKMX-UHFFFAOYSA-N 221.303 4.154 0 40 BIAB CC[C@@H](C)C(=O)c1c(C)c(C)cc(C)c1C 34976453 ZBWXNCMGMWDXCF-SECBINFHSA-N 218.340 4.149 0 40 BIAB CC(C)=CCC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C 70451064 KWFJIXPIFLVMPM-BSMMKNRVSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CC(C)CN1CCCC[C@H]1c1ccc(F)cc1 72221851 ADLZENUUNMHKFE-HNNXBMFYSA-N 235.346 4.009 0 40 BIAB COc1ccc(/C2=C\CCCCCC2)cc1 104130227 ARPAWHNHIRNOOK-QPEQYQDCSA-N 216.324 4.433 0 40 BIAB C[C@H](CC(=O)c1cccc(F)c1)CC(C)(C)C 164095176 PTSBMXOUOXZNIA-LLVKDONJSA-N 236.330 4.471 0 40 BIAB Cc1cccc2cc(C(F)F)c(Cl)nc12 575629362 SMEQAAGYKDHNCL-UHFFFAOYSA-N 227.641 4.134 0 40 BIAB CC1(C)Sc2ssc(=S)c2S1 5705951 AQXFCHWNEOZONC-UHFFFAOYSA-N 238.449 4.473 0 40 BIAB CC(C)c1cccc(C(C)C)c1NC(=O)C1CC1 8383056 MJJXUWDRBGXULN-UHFFFAOYSA-N 245.366 4.282 0 40 BIAB Cc1cc(C(=O)C2CCCCC2)ccc1Cl 82722048 ZUISOUKEANZJAF-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB COc1cc(C)c2c(Cl)csc2c1C 228941502 ZFDJAKRDOABRIW-UHFFFAOYSA-N 226.728 4.180 0 40 BIAB CC/C=C\CCCCCCCCOC(C)=O 15146264 MFFQOUCMBNXSBK-PLNGDYQASA-N 226.360 4.246 0 40 BIAB in-vitro Cc1cc2nc(-c3ccccc3)oc2cc1C 59092217 VWFPWLFSBSOZMN-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB Oc1cccc2c(-c3ccccc3)cccc12 71256729 XKWJZKRUCUZDHV-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB Cn1c2ccccc2c2cc3c(cc21)CCCC3 1722653 JCNYHZHJUTZAGL-UHFFFAOYSA-N 235.330 4.210 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1ccc(C)c(C)c1 2061717 OTDYHUFOLWOYRA-AWEZNQCLSA-N 247.382 4.458 0 40 BIAB CC(C)(C)c1ccc(-c2ccccc2N)cc1 16947780 LBDDWXMDUAOXFF-UHFFFAOYSA-N 225.335 4.233 0 40 BIAB Cc1ccc(C)c(NCc2ccc(F)cc2)c1 19964567 JBRRBQDWZGRMTE-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Cc1ccc([C@H](O)c2ccc(Cl)cc2)cc1C 42351939 FIIKVSVCOKUBEK-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CCCC[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O 256080743 KJVLOGOYRVZZRZ-REWJHTLYSA-N 238.371 4.094 0 40 BIAB Clc1ccccc1-c1cc2ccccc2[nH]1 72423 LZJWKDHFCALIGX-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB Cc1cc2ccccc2c(-c2ccccc2)n1 3848049 ZNJILORVTKIZNP-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB biogenic CC1=Nc2ccccc2N=C(c2ccccc2)C1 5232461 NXJLWNIHIMTUKO-UHFFFAOYSA-N 234.302 4.304 0 40 BIAB CC(C)c1ccc2c(Cl)nccc2c1 36257961 NZWSRHJSXZLLJC-UHFFFAOYSA-N 205.688 4.012 0 40 BIAB Cc1ccc2c(c1)C=Cc1ccccc1N2 39238166 KBHZSHJGMSCTKN-UHFFFAOYSA-N 207.276 4.222 0 40 BIAB in-vitro CCN(Cc1ccccc1)Cc1ccc(C)cc1 6654774 MLWOJFNGMQEFCG-UHFFFAOYSA-N 239.362 4.017 0 40 BIAB Fc1ccc(-c2nc3ccccc3[nH]2)cc1Cl 57351569 LLARXNQVVRTWIH-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CC(C)c1ccccc1C(=O)Cc1cccs1 310468541 YEEKSNLPKXYSJB-UHFFFAOYSA-N 244.359 4.297 0 40 BIAB CCCCCCNC(=O)Nc1cccc(C)c1C 16638010 GIBHKODCOFGKEY-UHFFFAOYSA-N 248.370 4.005 0 40 BIAB Cc1cc2ccccc2c(Br)c1C 1576847 NQNVWRGMNVCCFA-UHFFFAOYSA-N 235.124 4.219 0 40 BIAB biogenic Cc1cc2c(cc1C=O)C(C)(C)CCC2(C)C 1758691 JEJZFUVABODMHT-UHFFFAOYSA-N 230.351 4.157 0 40 BIAB in-vitro Cc1ccc(C(=O)c2ccccc2Cl)cc1F 38078365 DOSHNXMJRCHRPJ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCOc1ccc([C@H](C)N[C@@H](C)CC)cc1 225169012 MMYLJSXKCLQHPH-KBPBESRZSA-N 249.398 4.315 0 40 BIAB COc1ccccc1C/C=C/c1cccs1 1384327 QUXWGVIXVIAHFT-XBXARRHUSA-N 230.332 4.013 0 40 BIAB CC(=O)c1ccc2c(c1)sc1ccccc12 1555502 OYNXXWUYUGWMGP-UHFFFAOYSA-N 226.300 4.257 0 40 BIAB CCCCC(=O)Nc1c(Cl)cccc1Cl 2054195 RGLLOFLNQXGALY-UHFFFAOYSA-N 246.137 4.122 0 40 BIAB CCC/C=C/CCCCCCCOC(C)=O 2169912 SUCYDSJQVVGOIW-AATRIKPKSA-N 226.360 4.246 0 40 BIAB in-vitro O=C(c1ccc(Cl)c(F)c1)C1CCCCC1 2514414 GLPTZUKTNSLLIM-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CO[C@@H](c1ccccc1)[C@H](C)c1ccccc1 4600356 RCMWOKYADLDSPX-CZUORRHYSA-N 226.319 4.178 0 40 BIAB CSc1cccc(N[C@@H](C)CC(C)C)c1 19900568 DLQJXLHNGUCTKJ-NSHDSACASA-N 223.385 4.255 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(C(C)C)cc1 36819443 OPQFEOPQRFCHCM-LBPRGKRZSA-N 218.340 4.429 0 40 BIAB CCCC(CCC)C(=O)c1ccc(C)s1 132901444 BVXWSZZAFBQJKM-UHFFFAOYSA-N 224.369 4.456 0 40 BIAB Cc1cc(Cl)ccc1NC[C@@H]1CC[C@H]1C 256050722 GFZPHJUYKOIYKO-KOLCDFICSA-N 223.747 4.106 0 40 BIAB CC[C@H](C)N[C@H](C)c1cccc(O[C@H](C)CC)c1 260574396 XMCYJFZFXLYUIP-BFHYXJOUSA-N 249.398 4.313 0 40 BIAB Fc1ccc(NCc2ccccc2)cc1Cl 571390 PQTQKALIODTVOC-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CCCCc1ccc(C(=O)C2CCC2)cc1 34976554 PCQFIKJKQIXGHN-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB C[C@@]1(c2ccccc2)C=Cc2ccccc2N1 1621780 LEHSYLLKPBZUFE-INIZCTEOSA-N 221.303 4.041 0 40 BIAB CC(C)(C)CC(C)(C)NCc1ccc(F)cc1 6857383 OHWDTLGMZSPINZ-UHFFFAOYSA-N 237.362 4.130 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@@]3(C)CC[C@H]1C[C@@H]23 100529058 IKOLIGYNXYWECM-JIRONKKISA-N 242.362 4.224 0 40 BIAB biogenic O=C(O)CCCC[C@@H]1CCC[C@H]2CCCC[C@@H]12 299803463 RLAVNPUUZIACES-MGPQQGTHSA-N 238.371 4.238 0 40 BIAB CC(C)=C[C@@H]1CCCC[C@@H]1NC1CCCCC1 2275476 ZKPJTWZLPBQWMW-HOCLYGCPSA-N 235.415 4.434 0 40 BIAB Clc1ccc2[nH]c(Cc3ccccc3)cc2c1 14982455 FIYMNUNPPYABMU-UHFFFAOYSA-N 241.721 4.412 0 40 BIAB CCCCCCC(=O)c1cccc(Cl)c1 71085040 SSTYNRBDEIESJS-UHFFFAOYSA-N 224.731 4.493 0 40 BIAB CCCN1CCCC[C@H]1c1ccc2[nH]ccc2c1 72221751 RSEOKTINZOIUGR-INIZCTEOSA-N 242.366 4.105 0 40 BIAB FC(F)Oc1cc(Cl)c(Cl)cc1Cl 95215486 JSCVSZZRTYGNGK-UHFFFAOYSA-N 247.455 4.248 0 40 BIAB CC(C)CC(=O)c1ccc(F)cc1C(F)(F)F 382641321 OLMQZNIZKRRKDI-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB CSC1c2ccccc2-c2ccccc21 1704644 QQTVCJWGUHEGGV-UHFFFAOYSA-N 212.317 4.119 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](c1ccccc1O)C2 2128880 XBIZMMUVXBULNU-DETPVDSQSA-N 230.351 4.322 0 40 BIAB O=C(c1ccccc1C(F)(F)F)C1CCCC1 2514375 PDYIDWQRBBRPBZ-UHFFFAOYSA-N 242.240 4.078 0 40 BIAB Cc1cccc(C)c1C(=O)CCc1ccccc1 2516331 MQWMCBZHQCMTPJ-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CCCCC(=O)Nc1ccc(Cl)cc1Cl 4666279 KCZMYGSWSXZZEL-UHFFFAOYSA-N 246.137 4.122 0 40 BIAB Cc1cccc(Nc2nc(C(C)(C)C)cs2)c1 36159723 JCIZSRYCZWHMQK-UHFFFAOYSA-N 246.379 4.493 0 40 BIAB in-vivo CCCC[C@H](CC)C(=O)c1c(F)cccc1F 165638396 IHTYMBJRSKDQEJ-JTQLQIEISA-N 240.293 4.364 0 40 BIAB CCC[C@@H](C)C(=O)c1ccccc1C(C)C 309186801 AFROYXOOPHPFTH-GFCCVEGCSA-N 218.340 4.429 0 40 BIAB CCCCCC(=O)c1ccc(CC)cc1 2572905 PPGYZBZOOKQNGT-UHFFFAOYSA-N 204.313 4.012 0 40 BIAB CC(C)c1ccc(NC2=NCCCCC2)cc1 3183530 XSSWOQRQYYXANA-UHFFFAOYSA-N 230.355 4.194 0 40 BIAB CCCCNCc1ccc(-c2ccccc2)cc1 7261703 OLVPJPWEIMFIGH-UHFFFAOYSA-N 239.362 4.243 0 40 BIAB N[C@@H](CCCCc1ccccc1)c1ccccc1 49258668 KIASLMCWDJBDHO-KRWDZBQOSA-N 239.362 4.099 0 40 BIAB CCCCCCC(=O)c1cccc(C)c1C 95916808 XKQSKDGEUBLUCG-UHFFFAOYSA-N 218.340 4.457 0 40 BIAB CC[C@H](C)N[C@@H](C)c1cccc(O[C@H](C)CC)c1 260574400 XMCYJFZFXLYUIP-MJBXVCDLSA-N 249.398 4.313 0 40 BIAB c1ccc2c(C3SCCCS3)ccnc2c1 1719824 CGWOJVINZIQCPP-UHFFFAOYSA-N 247.388 4.104 0 40 BIAB CC(=O)[C@]1(C)CCC2=C(C1)C(C)(C)CCC2 4429388 FYVIXTXWYBVEME-OAHLLOKOSA-N 220.356 4.272 0 40 BIAB CCCCCCNCc1ccc(Cl)cc1 6427144 JCCNMXXJQVTHHG-UHFFFAOYSA-N 225.763 4.010 0 40 BIAB CC(C)c1ccc(NC(=O)[C@H]2CC=CCC2)cc1 14905975 VVQHKCMUKZFSJB-AWEZNQCLSA-N 243.350 4.105 0 40 BIAB Cc1ccc(/C=C/COc2ccc(C)cc2)cc1 17005693 VTBYRBZQRGRDBE-ONEGZZNKSA-N 238.330 4.396 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(OC)c(C)c1 37289049 UNUZSCMROWVZII-ZDUSSCGKSA-N 248.366 4.403 0 40 BIAB Clc1ccc2[nH]cc(-c3ccccc3)c2c1 60020856 QWCNAXBXVVZXGZ-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB CCCC(=O)Oc1ccccc1C1CCCCC1 1597238 GHQKLECEXMUAHE-UHFFFAOYSA-N 246.350 4.440 0 40 BIAB CC(C)c1ccccc1NC(=O)CC1CCCC1 17154594 AIEXNAXKPAOZKY-UHFFFAOYSA-N 245.366 4.329 0 40 BIAB CCCCOc1ccc(C(=O)CC)cc1Cl 95739979 JDMSKNIUSWKSGI-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB CC(C)=C[C@@H]1CC(=O)[C@@]1(C)Sc1ccccc1 1630008 NQSBNNWHZPHDBL-DOMZBBRYSA-N 246.375 4.093 0 40 BIAB Clc1ccc(C2=NO[C@H]3CCCCC[C@H]23)cc1 3849385 DVZFAPMNLBLVRC-STQMWFEESA-N 249.741 4.023 0 40 BIAB biogenic CC(C)CC(=O)c1cc(Cl)cc(Cl)c1 49821882 ISMFMDKZLODEQJ-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB Brc1ccc(C2CC2)c2ccccc12 196129551 GXWZSHOVWDCGQD-UHFFFAOYSA-N 247.135 4.480 0 40 BIAB C=CCCC(=O)c1ccc(Cl)c(CC)c1 382704853 FATDRTXPXOJTEZ-UHFFFAOYSA-N 222.715 4.051 0 40 BIAB Cc1ccc(C)c(Oc2ccc(N)cc2Cl)c1 14630047 XEMUBLNKRNLDBO-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Cc1ccc(C)c(CSCc2cc(C)on2)c1 72277328 RNQCQGJEBUQCPJ-UHFFFAOYSA-N 247.363 4.033 0 40 BIAB Cc1cc2nc(Cc3ccccc3)oc2cc1C 73638725 XKZJMTRLPWCDEO-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB CCCCC(=O)c1ccc(C)c(Cl)c1 95916425 PGCPURQQZKXFJU-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CCC(CC)C(=O)c1cccc(OC(C)C)c1 168665927 WRNYOFGQKHFYPV-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB CC1=Cc2ccccc2[C@H]1[Si](C)(C)C 169748311 YGJQQDPQBLYNAU-ZDUSSCGKSA-N 202.373 4.065 0 40 BIAB CC[C@H](C)N[C@@H](C)c1cccc(O[C@@H](C)CC)c1 225165909 XMCYJFZFXLYUIP-IHRRRGAJSA-N 249.398 4.313 0 40 BIAB CCCCCC[C@@]1(C)OCC(C)(C)[C@@H](C)O1 1682260 IIOJQWBKVMRFQC-OCCSQVGLSA-N 228.376 4.135 0 40 BIAB S=c1nc(-c2cccs2)[nH]c2ccccc12 6508713 KTXUBQWPDGKIIM-UHFFFAOYSA-N 244.344 4.021 0 40 BIAB CC(C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 19881051 DTVPPCOPGHYXIZ-QMMMGPOBSA-N 232.154 4.052 0 40 BIAB Cc1ccccc1CNc1ccc(Cl)cc1 20012800 NYPBDERYRVSFFM-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CCC[C@@H](N)c1ccc(Oc2ccccc2)cc1 21507149 CHDHZIACYPQLDY-MRXNPFEDSA-N 241.334 4.279 0 40 BIAB CCCCCOc1ccc(C)cc1SC 95733007 DRQWASDWPMLTMB-UHFFFAOYSA-N 224.369 4.286 0 40 BIAB c1ccc(-c2cc(-c3cccs3)on2)cc1 138074617 WOSHDWCUWJXVHN-UHFFFAOYSA-N 227.288 4.070 0 40 BIAB CCCCOc1ccccc1[C@@H](C)NCC(C)C 225159208 DQTXEUKLSHAJCQ-CQSZACIVSA-N 249.398 4.172 0 40 BIAB CC[C@@H](C)C(=O)c1c(Cl)cccc1Cl 229249146 IQHBKNZCPHHICE-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB Cc1ccc(C)c(Oc2ccc(Cl)cc2N)c1 14629374 WSSFUGYFLOPZBO-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCc1ccccc1Oc1ccc(N)cc1Cl 14630052 OKWUVSMEYJVUEO-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB C(=C/c1cc2ccccc2[nH]1)\c1ccccc1 14651789 IINBTRZAAVTTRD-ZHACJKMWSA-N 219.287 4.338 0 40 BIAB Cc1cc(OCCC(C)C)cc(C)c1S 95732584 QTYIQWAVBRZDFJ-UHFFFAOYSA-N 224.369 4.017 0 40 BIAB CCCCCOc1cc(SC)ccc1F 95732951 FKAOHGXVNSNDQD-UHFFFAOYSA-N 228.332 4.117 0 40 BIAB CCCC[P@](=O)(O)C[C@H](C)CC(C)(C)C 627276256 SBKLSRKVNQCPKF-LLVKDONJSA-N 234.320 4.129 0 40 BIAB CN(C)CCC=C1c2ccccc2-c2ccccc21 1670034 VEZSADRTEPJSMU-UHFFFAOYSA-N 249.357 4.050 0 40 BIAB C1=Nc2ccccc2/C1=C/c1c[nH]c2ccccc12 1708071 DBWOMMLCMHIBTN-UKTHLTGXSA-N 244.297 4.424 0 40 BIAB Cc1cccc(C)c1CCC(=O)C1CCCCC1 2517626 QQIOWPWDAJJBDN-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB CC(=O)O[C@H](C)CC[C@H]1[C@H](C)CCCC1(C)C 6030826 OAKWLQFVIYUNRW-BZPMIXESSA-N 240.387 4.181 0 40 BIAB Cc1onc(-c2ccccc2)c1Cc1ccccc1 77312346 SIXLWQCEAXLZHT-UHFFFAOYSA-N 249.313 4.241 0 40 BIAB in-vitro Cc1ccc(C(=O)Cc2ccccc2)c(Cl)c1 235872519 NZPSBJBKHJYKMU-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB Cn1cc(-c2ccccc2)cc1-c1ccccc1 1722216 VMNZGQMXJWSPLX-UHFFFAOYSA-N 233.314 4.359 0 40 BIAB CCCCSc1ccc(SC)cc1 2572620 IJRQDINAERPCOH-UHFFFAOYSA-N 212.383 4.301 0 40 BIAB C[C@@H]1CC2(CCCCC2)Nc2ccccc21 3637946 ANOYUMWWPGMFRH-GFCCVEGCSA-N 215.340 4.309 0 40 BIAB biogenic Cc1cc(Oc2ccc(N)cc2C)ccc1Cl 14630547 IRCXCJLIFRGBDA-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CC[C@@H](C(=O)c1ccc(C)s1)c1ccccc1 36942640 KNDZNFCBLBZXNW-CYBMUJFWSA-N 244.359 4.433 0 40 BIAB C=C(C)CCCc1ccc(Br)cc1 137043608 DOCXKRJUEXJZQA-UHFFFAOYSA-N 239.156 4.348 0 40 BIAB CC(C)=CC(=O)c1cccc(C(C)(C)C)c1 382672468 ATSQVNBWEMVZGU-UHFFFAOYSA-N 216.324 4.133 0 40 BIAB Clc1ccc([C@@H]2CC2(Cl)Cl)cc1 162178 YOTVMUGBFWLTAS-QMMMGPOBSA-N 221.514 4.001 0 40 BIAB CC[C@H](C)[C@H]1CCC[C@H]([C@@H](C)CC)C1=O 4774888 DAHPLMKJYAYVAZ-WUHRBBMRSA-N 210.361 4.064 0 40 BIAB CCCCc1ccc2nc(Cl)c(C=O)cc2c1 13941815 HTRICIGQZPKKSP-UHFFFAOYSA-N 247.725 4.043 0 40 BIAB O=Cc1cc(Cl)c(Cl)c(Cl)c1Cl 51943788 PPOLBGVKMILZNX-UHFFFAOYSA-N 243.904 4.113 0 40 BIAB CCCCCCOC(=O)CC1CCCCC1 1696909 ZHEYXSINOCVHLD-UHFFFAOYSA-N 226.360 4.080 0 40 BIAB CC(C)[C@@H](N)c1ccc(C2CCCCC2)cc1 4207405 DESGYLVMFUBARC-MRXNPFEDSA-N 231.383 4.390 0 40 BIAB in-vitro Cc1ccc(Cl)cc1NCc1cccs1 8550894 KJBSOFBEIUBOKX-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB Cc1cc(N)ccc1Oc1ccc(C(C)C)cc1 14630562 OZWWNMRWNLYBTM-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB Cc1ccc(N[C@H]2CCCc3ccccc32)cc1 19233068 LFAMLJVLIKAENV-KRWDZBQOSA-N 237.346 4.485 0 40 BIAB CC(C)[C@@H](C)NCc1cccc(Cl)c1Cl 20306214 WQFPNHFLHKBJRC-SECBINFHSA-N 246.181 4.128 0 40 BIAB CC(C)CO[C@H](c1ccc(S)cc1)C(C)C 72220258 CFJJQWCUTDQYFL-AWEZNQCLSA-N 238.396 4.345 0 40 BIAB CC(C)CCSc1ccc(S)cc1 95731642 ZCSAXWAZDXQWSO-UHFFFAOYSA-N 212.383 4.114 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(OC)cc1C 164533592 SILNSDGXLDPISJ-ZDUSSCGKSA-N 248.366 4.403 0 40 BIAB Cc1cc(Cl)ccc1C(=O)C(C)(C)CCl 382680624 AQIXFGVYHWUGGW-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB C[C@@]1([C@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 162218 MCBKMXZCZYBXDU-WDSKDSINSA-N 247.980 4.154 0 40 BIAB Cc1cc(Cl)ccc1NCc1cccc(F)c1 19998113 YJSMSGLPRTXGGX-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB c1ccc2[nH]c(CCC3CCCCC3)nc2c1 1480394 CAMVEIFINOXKGZ-UHFFFAOYSA-N 228.339 4.076 0 40 BIAB Cc1ccccc1CNC(C)(C)CC(C)(C)C 7521679 PJNXUJCUYWVSSF-UHFFFAOYSA-N 233.399 4.299 0 40 BIAB Clc1cc(SCc2ccccc2)ccn1 32627857 GDFNNSRGEYSAOZ-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB Cc1cccc(C(=O)c2cccc(C)c2C)c1C 34513890 NJQWTNSSQVRUPB-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB CCc1cc2cc(Br)ccc2s1 35898539 MZUYWVIIKVDXOS-UHFFFAOYSA-N 241.153 4.226 0 40 BIAB CC(C)Oc1ccccc1C(=O)C1CCCCC1 129558983 HEVREICFIZVPOB-UHFFFAOYSA-N 246.350 4.237 0 40 BIAB C[Si](C)(C)n1c2ccccc2c2ccccc21 195786394 RDYMCVFFTBXZPJ-UHFFFAOYSA-N 239.394 4.478 0 40 BIAB CCC[C@@](C)(N)CC(C)(C)c1ccc(C)cc1 223764516 BWUNTWAHSMNCAD-MRXNPFEDSA-N 233.399 4.180 0 40 BIAB COc1ccc(C(=O)CCC2CCCC2)cc1C 37289039 CKJRUJSMIJQSNS-UHFFFAOYSA-N 246.350 4.157 0 40 BIAB c1ccc2c(c1)ccc1c3c(oc12)CCCC3 1700994 DJPFEQDYYUSZPZ-UHFFFAOYSA-N 222.287 4.465 0 40 BIAB CC(C)/C=C1\CCCC[C@@H]1NC1CCCCC1 2271582 NAEBAWFRAHQZMM-GRNBYLDVSA-N 235.415 4.434 0 40 BIAB Fc1ccc(/C=C/c2onc3ccccc23)cc1 3016284 STTYQDVAHLNHRP-JXMROGBWSA-N 239.249 4.137 0 40 BIAB CC1=C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@H]2C 4024520 NNHYOOCXPLESAS-BAZWHKJHSA-N 242.362 4.222 0 40 BIAB biogenic C/C1=C\CC(C)(C)/C=C/C/C(C(=O)O)=C/CC1 14441755 SKLVDHKDDUKBHT-BNJDSQILSA-N 234.339 4.100 0 40 BIAB biogenic,in-vitro CCCCc1ccc([C@@H](O)c2ccc(C)o2)cc1 40254144 YSSSNGMXNHOURZ-MRXNPFEDSA-N 244.334 4.012 0 40 BIAB CC(C)(C)CC(=O)c1ccc(OC(C)(C)C)cc1 71563386 MKAUKXWTAUWDNF-UHFFFAOYSA-N 248.366 4.483 0 40 BIAB CCCNc1cc(C)c(SC(C)(C)C)cn1 72223221 MKBFRWDDWYVDLB-UHFFFAOYSA-N 238.400 4.103 0 40 BIAB CCC(C)(C)C(=O)c1cc(F)ccc1Cl 164572479 UYTJMHOPXOGBLX-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccc(F)c1 167778002 NMNKCCGVOCHLDW-LLVKDONJSA-N 222.303 4.225 0 40 BIAB CCCC(CCC)C(=O)c1ccc2c(c1)CCO2 211778489 JPWVGWJPACVVHI-UHFFFAOYSA-N 246.350 4.021 0 40 BIAB O=C(CCCCCl)c1cc(F)cc(Cl)c1 382691718 IXMDBYNGQZYLPN-UHFFFAOYSA-N 249.112 4.071 0 40 BIAB CC(=O)OCCC/C=C(\C)CCC=C(C)C 2090441 PLVUZLFGBFWHDU-UKTHLTGXSA-N 224.344 4.022 0 40 BIAB biogenic Cc1ccc(CCC(=O)c2ccc(C)cc2)cc1 2516428 OSYISYRTPBXJFH-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 16348399 HIUGKQQPQABHME-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1ccc2cc(-c3ccccc3)oc2c1 39381406 HJSFCNGTAMLHDP-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB CC1(C)C[C@@]2(C)C[C@H]1C[C@H]2c1ccccc1O 100769976 UGYSOVIDVBTDPO-PVXIVEMSSA-N 230.351 4.322 0 40 BIAB biogenic CN(c1ccc(C(F)(F)F)cc1)C1CCCC1 115637811 HVHGASGWVWUHIL-UHFFFAOYSA-N 243.272 4.084 0 40 BIAB CCCC(CCC)C(=O)c1cc(F)ccc1F 211818420 JXWVBPKYVFBVSO-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB CCC(C)(C)C(=O)c1cccc(OC(C)C)c1 229273271 TZKZGVJZHGBQFN-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(Cl)c(C)c1 233326615 JIGXWNAELPQAGX-VIFPVBQESA-N 224.731 4.267 0 40 BIAB Cc1ccc2c(c1)-c1nc3ccccc3cc1CO2 482021 HUZQRVKNJHIMEP-UHFFFAOYSA-N 247.297 4.103 0 40 BIAB c1ccc2c(c1)Oc1cc3cc[nH]c3cc1S2 535113 KZRTYHJZUCYDQA-UHFFFAOYSA-N 239.299 4.425 0 40 BIAB CC1=CC[C@@H]2[C@@]3(C)CC[C@]2(C(C)C)[C@@H]1C3 1564962 DDCJLJFWJSAFEV-KBXIAJHMSA-N 204.357 4.415 0 40 BIAB CCCCn1c(C=O)ccc1CC1CCCCC1 226023965 GJHKVPWWGLOKFK-UHFFFAOYSA-N 247.382 4.224 0 40 BIAB CCCCC(=O)c1csc2ccccc12 34977075 KCESHMGWLPAUBN-UHFFFAOYSA-N 218.321 4.274 0 40 BIAB C[C@H]1CCC[C@@H](C)C1C(F)(F)C(F)(F)F 71790034 SBISJDQLAJADKX-DHBOJHSNSA-N 230.220 4.256 0 40 BIAB CCCCC(O)(c1ccccc1)c1ccccc1 1675357 LEFRVARJLJJKPV-UHFFFAOYSA-N 240.346 4.113 0 40 BIAB CSc1ccccc1C(=O)C1CCCCC1 2514401 MXGUWSTWWGNBGK-UHFFFAOYSA-N 234.364 4.172 0 40 BIAB Cc1cc(C)cc(Oc2ccc(N)cc2Cl)c1 14630070 IGHAJZIUNPDUBQ-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB COc1ccc2cc(C(=O)C(C)(C)C)ccc2c1 49955611 GBTRRXFPXLQRNW-UHFFFAOYSA-N 242.318 4.077 0 40 BIAB CCCCCSc1cccc(C(C)=O)c1 82761273 QGEMTLRXHPPSJE-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB FC(F)c1c(-c2ccccn2)[nH]c2ccccc12 575629297 OXGVWUHBIUBQJL-UHFFFAOYSA-N 244.244 4.168 0 40 BIAB Cc1cc(C)c(C2CCCCC2)c(O)c1 1482016 ZEEKNRMEDJKDMO-UHFFFAOYSA-N 204.313 4.057 0 40 BIAB biogenic,in-man CC1=CC(C)(C)Nc2cc(C(F)(F)F)ccc21 78582745 DYILTNAOXLSDBW-UHFFFAOYSA-N 241.256 4.313 0 40 BIAB Fc1ccc(CSc2cccc(F)c2)cc1 95733232 BKJDGMMDSXOIHT-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Oc1ccc(-c2ccc(C(F)F)s2)c(F)c1 575629260 NSQKDQJCHREKCI-UHFFFAOYSA-N 244.237 4.197 0 40 BIAB COc1cccc(OC)c1C1=CCCCCC1 1715788 NSICDCPFKVYPFN-UHFFFAOYSA-N 232.323 4.051 0 40 BIAB CC1=C[C@H](C)[C@@H](CNC2CCCCC2)[C@H](C)C1 2275018 SCIDAAFYEQBFPN-SQWLQELKSA-N 235.415 4.147 0 40 BIAB Cc1ccc([C@@H]2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)c(O)c1 4083450 GAFLGZGJEOWWEJ-MXYBEHONSA-N 244.378 4.486 0 40 BIAB C[C@H]1CCCC[C@H]1CNC[C@@H]1CCCC[C@H]1C 4777882 BJKMDPNFQQLFEU-FZKCQIBNSA-N 237.431 4.229 0 40 BIAB Fc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 13285082 VLFATAJMXVYYSC-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CC(C)Sc1ccc2ccccc2c1 34764986 ABXFDDBFNPHUJX-UHFFFAOYSA-N 202.322 4.340 0 40 BIAB Cc1ccnc(Nc2ccccc2C(C)(C)C)c1 228966219 GSMRMVDKONCOAX-UHFFFAOYSA-N 240.350 4.431 0 40 BIAB c1ccc(-c2nc3ccc4ccccc4c3[nH]2)cc1 5888601 FRVKSWQZQPSSJX-UHFFFAOYSA-N 244.297 4.383 0 40 BIAB Cc1ccc(OCCCCSC(C)C)cc1 22782082 LWNVTZZVBLERJG-UHFFFAOYSA-N 238.396 4.296 0 40 BIAB FC(F)(F)CCc1cccc(C(F)(F)F)c1 66329418 LBDFRHGHZRVAPO-UHFFFAOYSA-N 242.162 4.200 0 40 BIAB C/C=C(/C)C(=O)OCC[C@@H](C)CCC=C(C)C 5132510 UCFQYMKLDPWFHZ-LNYFCXHSSA-N 238.371 4.268 0 40 BIAB CCCC[C@@H](CC)COCc1cccc(N)c1 20507552 NNDQLCOUJBVGNL-CYBMUJFWSA-N 235.371 4.002 0 40 BIAB in-vitro CC1(C)[C@@H]2CC[C@]1(C)[C@H](Oc1ccccc1)C2 104393046 OYPGSSINLUSXOL-XNRPHZJLSA-N 230.351 4.280 0 40 BIAB CC(C)(C)C(=O)c1ccc(F)cc1C(F)(F)F 382640443 NCEJGXODWVIILJ-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB FC(F)c1cc2c(Cl)cccc2nc1Cl 685937360 QNIRQQJXTOYTIT-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB Cc1ccc(-c2csc(C3CC3)n2)s1 32808930 FOPPSLAZJXXOJT-UHFFFAOYSA-N 221.350 4.057 0 40 BIAB CC(C)(C)Nc1ccc(SC(C)(C)C)cn1 72225843 ZUGGGDUWWDUROW-UHFFFAOYSA-N 238.400 4.183 0 40 BIAB CCCCCCSc1cccc(C=O)c1 84194158 WCFYXXYWDCMNBS-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB CCCCOc1ccccc1[C@@H](C)N[C@@H](C)CC 225159844 ZFKOFKNSFUULNQ-UONOGXRCSA-N 249.398 4.315 0 40 BIAB C1C[C@H]2C[C@H]1C[C@@H]2P[C@H]1C[C@H]2CC[C@H]1C2 256684033 HTYNGYAEADUMOE-LHEWDLALSA-N 222.312 4.042 0 40 BIAB C1CCCCC[C@H]2COC[C@@H]2CCCC1 2116082 ZOMKNVYKXOZLFE-KBPBESRZSA-N 210.361 4.164 0 40 BIAB biogenic COc1ccc(Nc2ccccc2Cl)cc1 3162436 VXZVBUXLBNJONY-UHFFFAOYSA-N 233.698 4.092 0 40 BIAB c1ccc2c(-c3ccc4c(c3)OCO4)cccc2c1 22015771 VCUMUWMSRRJRGQ-UHFFFAOYSA-N 248.281 4.236 0 40 BIAB CSc1ccc(-c2ccc(F)cc2)cc1 28359776 QSZNZRPQPFXSEM-UHFFFAOYSA-N 218.296 4.215 0 40 BIAB c1ccc2c(c1)CCc1cc3ccccc3nc1-2 1395489 UYDRVNADJTZXEM-UHFFFAOYSA-N 231.298 4.000 0 40 BIAB C(=C\c1cccc2ccccc12)\c1ccncc1 4963663 FLKDRTOVVLNOLV-HJWRWDBZSA-N 231.298 4.405 0 40 BIAB CC(C)(C)OC(=O)Nc1ccc2ccccc2c1 13627251 AZFIXUGFEFRFQJ-UHFFFAOYSA-N 243.306 4.187 0 40 BIAB in-vitro CCCC[C@H](CC)C(=O)c1ccnc(Cl)c1 43210645 IETJMRHUVWBNTJ-JTQLQIEISA-N 239.746 4.134 0 40 BIAB CCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 100057269 AHAZEMSUUYFDMM-BETUJISGSA-N 218.340 4.466 0 40 BIAB Cc1cccc([C@H]2C[C@H]3C[C@H]2[C@@H](C)C3(C)C)c1O 105377768 SIGXUQHUFHAALO-RJZRQDKASA-N 244.378 4.486 0 40 BIAB biogenic CC[C@H](C)N[C@@H](C)c1ccc(O[C@@H](C)CC)cc1 225169357 FTOHQJDYBGJLKN-IHRRRGAJSA-N 249.398 4.313 0 40 BIAB CC(C)C[C@@H](C)Oc1nc2ccccc2s1 405645 NPDQWUXWQAEKDO-SNVBAGLBSA-N 235.352 4.110 0 40 BIAB Cc1cccc(NCc2ccc(F)cc2)c1C 6632448 NLYLNBIGTHQBKL-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC[C@H](C)CCCCCCCCC(=O)O 14591141 YETWOCQNUTWSQA-LBPRGKRZSA-N 214.349 4.238 0 40 BIAB biogenic,in-vitro FC(F)=C(c1ccsc1)c1cccs1 26897490 ABWGFRJALIZBNA-UHFFFAOYSA-N 228.288 4.466 0 40 BIAB Fc1ccc(Sc2ncccc2Cl)cc1 32853412 KSJRDYBLUMVKLK-UHFFFAOYSA-N 239.702 4.025 0 40 BIAB Oc1ccc(Cl)cc1C1=CCCCC1 62701922 JMZPPCQYLMRLSE-UHFFFAOYSA-N 208.688 4.003 0 40 BIAB FC(F)c1nc2ccccc2c(Cl)c1Cl 96529346 BCSPYTKHJYGSPT-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB CC1(C)CCC[C@@]2(C)[C@@H]3CCO[C@]3(C)CC[C@H]12 100781166 YPZUZOLGGMJZJO-OCVGTWLNSA-N 236.399 4.408 0 40 BIAB endogenous,in-man CCCC(CCC)C(=O)c1cccc(C)c1 167775810 UARZSZPATGYUHI-UHFFFAOYSA-N 218.340 4.394 0 40 BIAB CC[C@@H](C)Oc1cccc([C@H](C)NCC(C)C)c1 225164450 YACGLVOIRPEMTC-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB CCC[C@H]1CCC[C@]12CCc1ccccc1C2=O 1600813 YIJHUFFRQGRDNY-YOEHRIQHSA-N 242.362 4.402 0 40 BIAB Cc1cc2c(c3c1C(=O)CC3)C(C)(C)CC2(C)C 1868449 DZRDMDNAYMNQNW-UHFFFAOYSA-N 242.362 4.083 0 40 BIAB CCCCOc1ccccc1[C@H]1C=CCC1 3204632 NEGWINZALDFNIK-ZDUSSCGKSA-N 216.324 4.299 0 40 BIAB Cc1ccccc1NC1C2CC3CC(C2)CC1C3 4546308 NEVVDPUXHDBBKE-UHFFFAOYSA-N 241.378 4.232 0 40 BIAB CCCCC(=O)c1cccc(C(C)(C)C)c1 390231335 DBZCNSSVRBUBSY-UHFFFAOYSA-N 218.340 4.357 0 40 BIAB Cc1ccc(N)c(Oc2ccc(Cl)cc2)c1 14629769 RTYTYJAUNOZUAG-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CSc1ccccc1SCC(C)C 95740094 DADJZWCTIULKBF-UHFFFAOYSA-N 212.383 4.157 0 40 BIAB CC[C@H](C(=O)c1cccc(C)c1)c1ccccc1 164081833 VOTCURKVNDONHN-INIZCTEOSA-N 238.330 4.372 0 40 BIAB Cc1cc(F)ccc1C(=O)CCC1CCCC1 165344334 VAJWDHKOUGNNGQ-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB CCCCN[C@H](C)c1cccc(O[C@H](C)CC)c1 225163942 WWGPCOQYEKHXCG-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB c1cc(C2CCCCC2)ccc1-c1csnn1 1775967766 CFRRETDMTVTJTB-UHFFFAOYSA-N 244.363 4.253 0 40 BIAB Cc1ccc(C(=O)c2ccc(Cl)cc2)c(C)c1 32237617 ADLCXUPBYIVLRD-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccccc1[C@@H](O)c1ccc(C(C)C)cc1 37532427 ARSFAKSPGXCTGM-KRWDZBQOSA-N 240.346 4.200 0 40 BIAB CCc1cc2cc(C)c(C)cc2[nH]c1=S 13535010 GEVPWCXJEDWXAY-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB Cc1ccc(N)c(Oc2ccc(Cl)c(C)c2)c1 14629771 QGCNDIGYRXSCEX-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCCCN[C@H](C)c1ccccc1O[C@@H](C)CC 66181955 JZXFIVKTRXUSJS-UONOGXRCSA-N 249.398 4.315 0 40 BIAB C=Cc1cnc(Sc2ccccc2)cc1C 72223192 KIBCAPUGQQUASX-UHFFFAOYSA-N 227.332 4.184 0 40 BIAB CC(=O)C1CCC(CCCC(C)C)CC1 1589958 CJLUBNOVIWCYAV-UHFFFAOYSA-N 210.361 4.208 0 40 BIAB Cc1c2c(nc3ccccc13)-c1ccccc1OC2 13282555 ZSOVDEWVPJSHDQ-UHFFFAOYSA-N 247.297 4.103 0 40 BIAB FC1(F)S[C@@H]2CC/C=C/CC[C@@H]2C1(F)F 31720237 CACOAUUEYJRRHA-PPYPBTKYSA-N 240.265 4.076 0 40 BIAB CCN[C@H](CC)c1cccc(Cl)c1Cl 55224087 UOCISACWJPFRPS-SNVBAGLBSA-N 232.154 4.054 0 40 BIAB CCCCOc1ccc([C@H](C)NCC(C)C)cc1 225168640 TXZWIIMPCAJQEC-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB CC(C)P(=O)(C(C)(C)C)C(C)(C)C 953000500 OAOAUKCSLAJAIS-UHFFFAOYSA-N 204.294 4.355 0 40 BIAB Cc1cc(Cl)c2cc(C(C)C)ccc2n1 37507598 PNTGYTWEANQQSF-UHFFFAOYSA-N 219.715 4.320 0 40 BIAB CC[C@@H](C)Oc1ccc([C@H](C)NCC(C)C)cc1 225168872 LZQCSRWKJBIUSH-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB Fc1cccc(CCNc2ccc(Cl)cc2)c1 2599295 FLQGWJRKAYAPEB-UHFFFAOYSA-N 249.716 4.134 0 40 BIAB CCO[C@@H](CC(C)C)c1ccc(S)cc1 72220251 CCJVXLYTDZNMQN-ZDUSSCGKSA-N 224.369 4.099 0 40 BIAB Cc1nc2ccccc2cc1OCc1ccccc1 4051031 QCEYXLPBTZCAKG-UHFFFAOYSA-N 249.313 4.122 0 40 BIAB CC(C)[C@@H](C)N[C@H](C)c1ccc(Cl)cc1 21506911 VNLSLDIFZLYNTO-GHMZBOCLSA-N 225.763 4.035 0 40 BIAB Cc1cc(C)c2oc(-c3ccccc3)nc2c1 22330289 LGLCJQDPIJFZSM-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB O=C(c1cc(F)ccc1Cl)C1CCCCC1 95731425 FQKYGZGIKSYYAJ-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CCc1c(-c2ccccc2)ncc2ccccc12 95887331 GFEFQZJGUGZSIB-UHFFFAOYSA-N 233.314 4.464 0 40 BIAB CC(C)N(c1ccccc1)c1ccc(C=O)cc1 261507034 DQMSGHHIXURECA-UHFFFAOYSA-N 239.318 4.046 0 40 BIAB C[C@H](N)c1ccc(-c2cccc(Cl)c2)cc1 20391208 ABMOZZKERFDBJV-JTQLQIEISA-N 231.726 4.027 0 40 BIAB Fc1ccc(F)c(CSc2ccccc2)c1 95733152 UPWWUIIJANXSCJ-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB CC[C@@H](Cl)C(=O)c1cccc2ccccc12 382697287 LOHNDWVYRIIGIQ-CYBMUJFWSA-N 232.710 4.040 0 40 BIAB CCc1ccc(C(=O)C2CCCCC2)cc1 970332 QGBBABKHNMOQTA-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB biogenic CCCCCCC1OCC(CC)(CC)CO1 4792302 PCWFBIUMTGUNPT-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB CC(=O)c1ccc([C@@H]2C[C@H]2c2ccccc2)cc1 4900454 RGLSLMAODDWWGI-IRXDYDNUSA-N 236.314 4.160 0 40 BIAB Cc1cccc(NCc2ccc(Cl)cc2)c1 8701749 DYFARMSYQPTVPI-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CCCCC(=O)c1cc(Cl)ccc1Cl 37116931 KIXMUVGFXXWIHG-UHFFFAOYSA-N 231.122 4.366 0 40 BIAB O=C(CCCc1ccccc1)c1ccc(F)cc1 38237525 DNEYYPWBDDXFEK-UHFFFAOYSA-N 242.293 4.031 0 40 BIAB CC1(C)C[C@@]2(C)C[C@H]1C[C@@H]2c1ccccc1O 106911655 UGYSOVIDVBTDPO-AXAPSJFSSA-N 230.351 4.322 0 40 BIAB biogenic FC(F)c1ccccc1-c1ccccc1 140078865 AMSVWDFSTNMNTP-UHFFFAOYSA-N 204.219 4.291 0 40 BIAB COc1ccc(C2CCCCCC2)cc1 79872650 WEXBCIAKNJEPAY-UHFFFAOYSA-N 204.313 4.133 0 40 BIAB Cc1ccccc1C(=O)c1cccc(F)c1Cl 95917161 MDMCQXDLEIGLOH-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(SCC)cc1 233326689 AYTBDRWHHLVYIY-NSHDSACASA-N 236.380 4.418 0 40 BIAB CCC(CC)C(=O)c1ccc(F)c(Cl)c1 87169241 MDKNBIOYRNXKGA-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CSc1cc2sc(C)nc2c2ccccc12 318020 KYPZRZURYUVSMP-UHFFFAOYSA-N 245.372 4.480 0 40 BIAB CC1(C)C(Cl)(Cl)C(C)(C)C1(Cl)Cl 1722290 GRGGZBVSKCXMAV-UHFFFAOYSA-N 249.996 4.400 0 40 BIAB C1=Cc2ccccc2[C@H](c2ccccc2)S1 2035086 WHNBHTVEMIWTJH-HNNXBMFYSA-N 224.328 4.494 0 40 BIAB Fc1ccc([C@H]2C[C@@H]2c2ccccc2)cc1 3163546 GFSDVNWJHOWQDT-HUUCEWRRSA-N 212.267 4.097 0 40 BIAB biogenic CC(C)=CCC[C@@H](C)CCN1CCCCC1 4023984 IMLLYBOTKNGIAF-OAHLLOKOSA-N 223.404 4.245 0 40 BIAB biogenic CCOc1ccccc1-c1cncc2ccccc12 32581834 VTNGDEHAYNVMBV-UHFFFAOYSA-N 249.313 4.301 0 40 BIAB CCC/C=C/c1ccc(NC(C)=O)c(CC)c1 67847068 BMELGEBIYGCUHU-BQYQJAHWSA-N 231.339 4.021 0 40 BIAB CC(C)CC(=O)c1ccc(F)c(C(F)(F)F)c1 164042833 INJQSVAKYOATIX-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB CCCC[C@H](CC)CSCN(CC)CC 1568276 MAOWBFZBZDYSTL-ZDUSSCGKSA-N 231.449 4.235 0 40 BIAB CCC(C)(C)OC(=O)Nc1cccc(Cl)c1 1689078 PXKLJLHBYKBEHS-UHFFFAOYSA-N 241.718 4.077 0 40 BIAB CCc1ccccc1NCc1cccc(F)c1 19956341 WOOLUICQZIBMSX-UHFFFAOYSA-N 229.298 4.000 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccccc1O[C@H](C)CC 260572325 NWYCVQYCPIWDNB-BFHYXJOUSA-N 249.398 4.313 0 40 BIAB Cc1c(C(=O)C(C)(C)C)cccc1C(F)(F)F 575242946 NWGHXABBIRCTED-UHFFFAOYSA-N 244.256 4.243 0 40 BIAB Cc1ncc(-c2cccc([C@@H](C)C(F)F)c2)o1 854186309 XJOKEYMGORUETM-MRVPVSSYSA-N 237.249 4.019 0 40 BIAB Oc1ccc(/C=C/c2ccc(Cl)cc2)cc1 1712748 MYQBBEYFTBZYRE-OWOJBTEDSA-N 230.694 4.216 0 40 BIAB CCn1c2sc(C)nc2c2cc(C)cc(C)c21 2217829 UIYHJYUZZGRFRW-UHFFFAOYSA-N 244.363 4.196 0 40 BIAB Cc1cc(C)cc(OC/C=C\c2ccccc2)c1 4900518 ULRPLXHFYLEEAX-TWGQIWQCSA-N 238.330 4.396 0 40 BIAB CC(C)CCN(CCC(C)C)[C@@H]1C=CCCC1 4901008 YDRUFCDYIGHFFY-MRXNPFEDSA-N 237.431 4.489 0 40 BIAB CCCCNCc1ccc(OCCC(C)C)cc1 19737887 XRHOYPSBPALZDN-UHFFFAOYSA-N 249.398 4.001 0 40 BIAB CC(C)c1ccc(Oc2ccccc2C=O)cc1 20017881 QVYKSNLEECHNNO-UHFFFAOYSA-N 240.302 4.415 0 40 BIAB Clc1cnc2c(Cl)cccc2c1Cl 41702327 MWSSGTREQLOARH-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB Oc1ccc2c(-c3ccccc3)cccc2c1 71256861 PJIOGCUUYOZUFU-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB Cc1cc(Cl)c2nc(-c3ccccc3)[nH]c2c1 73633924 IZDLBSPCYGSLHE-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB c1ccc2c(c1)C1[C@@H]3[C@@H]1[C@H]1c4ccccc4[C@H]3C21 100957331 MKSHBBWNSZNYCZ-UQGLQJOZSA-N 230.310 4.008 0 40 BIAB Clc1nc2c(Cl)c(Cl)ccc2s1 2455706 NRSPQUJKJPNTOY-UHFFFAOYSA-N 238.526 4.257 0 40 BIAB c1ccc(CCc2nccc3ccccc23)cc1 13283080 FERCLXHDANFYLI-UHFFFAOYSA-N 233.314 4.020 0 40 BIAB C[C@@H](N)c1ccc(Oc2cccc(Cl)c2)cc1 19873702 OTINHVYFTYXIRI-SNVBAGLBSA-N 247.725 4.152 0 40 BIAB C[C@@H]1CCC[C@@H](C)C1C(F)(F)C(F)(F)F 71790036 SBISJDQLAJADKX-RNFRBKRXSA-N 230.220 4.256 0 40 BIAB Cc1ccc(NCc2c[nH]c3ccccc23)cc1 531138 STRKAUOQYQSHBD-UHFFFAOYSA-N 236.318 4.088 0 40 BIAB Cc1cc(Cl)nc2c(C(C)C)cccc12 2654586 IQCLKXIOPHJAIT-UHFFFAOYSA-N 219.715 4.320 0 40 BIAB in-vitro CCCCCCn1c(=S)[nH]c2ccccc21 6245947 WFWILCAZZKHLLP-UHFFFAOYSA-N 234.368 4.279 0 40 BIAB Cc1cccc(-c2ccc(CNC(C)C)s2)c1 34670761 DFYFUZLNYGZPQN-UHFFFAOYSA-N 245.391 4.222 0 40 BIAB in-vitro CC(C)C(=O)c1ccc(Oc2ccccc2)cc1 37354503 OLOTVKNXNCCNFO-UHFFFAOYSA-N 240.302 4.318 0 40 BIAB CCC[C@](C)(O)c1ccc(Cl)c(Cl)c1 86336408 BIGAGDINIRPMIV-NSHDSACASA-N 233.138 4.001 0 40 BIAB CSc1ccc(C)c(OCCC(C)C)c1 95732988 JSOAYBXLRXGSJI-UHFFFAOYSA-N 224.369 4.142 0 40 BIAB CCC(CC)C(=O)Nc1ccc(C(C)C)cc1 1016947 ISDOADKOWWBZSF-UHFFFAOYSA-N 233.355 4.185 0 40 BIAB Cc1ccc2sc3c(c2c1)CC[C@@H](C)C3 2036214 VEXIWSNTPSMCIN-SNVBAGLBSA-N 216.349 4.335 0 40 BIAB Cc1ccccc1Nc1cccc(C)c1C 200199102 PZOGNAYSGQHCPC-UHFFFAOYSA-N 211.308 4.355 0 40 BIAB Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 8699771 RMTHXJMUEHILKB-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB Cc1ccc(NCc2ccc(Cl)cc2)cc1 571329 DIMKSNBGRJOBGN-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB Fc1cc(C(F)(F)F)c(Cl)cc1Cl 2540232 DMBPTCKJFRNICI-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB in-vitro CC1=C[C@H](C)[C@H](CNC2CCCCC2)[C@@H](C)C1 4844016 SCIDAAFYEQBFPN-DZKIICNBSA-N 235.415 4.147 0 40 BIAB CSc1ccc(Oc2ccccc2)cc1 38952494 UUARPXBISZERMQ-UHFFFAOYSA-N 216.305 4.201 0 40 BIAB Brc1cccc(C2CCCCC2)c1 72193170 KTNLLCDOFZYDDH-UHFFFAOYSA-N 239.156 4.497 0 40 BIAB CCC(CC)N[C@H](C)c1ccccc1Cl 19883848 OBVDJDYBTAYTME-SNVBAGLBSA-N 225.763 4.179 0 40 BIAB COc1c(C(C)(C)C)cccc1C(C)(C)C 37626010 OGIJRUWUWSZKAV-UHFFFAOYSA-N 220.356 4.290 0 40 BIAB CC[C@H](C)C(=O)c1cc(Cl)cc(Cl)c1 229249256 IJWLPLUKCWOISM-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB c1ccc2cc(S[C@@H]3CCCCN3)ccc2c1 2044393 SSDJCPZDKFJSKF-OAHLLOKOSA-N 243.375 4.032 0 40 BIAB C(=C/c1ccccc1)\CSc1ccccc1 2166093 FEHPZIJSLMHZSJ-JXMROGBWSA-N 226.344 4.492 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 19882863 DQJVZIILUSGFCK-DTWKUNHWSA-N 246.181 4.443 0 40 BIAB CC(C)N[C@@H](C)c1ccc(OC2CCCC2)cc1 225168162 ABHQPHKTSKKTPK-ZDUSSCGKSA-N 247.382 4.067 0 40 BIAB CC[C@@H](C)C(=O)c1cc(Cl)cc(F)c1Cl 308792466 DSYVQHJPDFTCML-ZCFIWIBFSA-N 249.112 4.361 0 40 BIAB CC/C(=C\c1ccccc1OC)c1ccncc1 4691858 XAUMDPDPGJCWDR-OUKQBFOZSA-N 239.318 4.041 0 40 BIAB CCc1ccc2nc(Cl)cc(Cl)c2c1 22010365 LCFURDAYWVZACV-UHFFFAOYSA-N 226.106 4.104 0 40 BIAB C=Cc1ccc(SC2CCCCC2)nc1C 72224890 QIBJZXDWCNZMKZ-UHFFFAOYSA-N 233.380 4.458 0 40 BIAB CC1=C2CC[C@H](C)[C@H]2[C@H]2[C@@H](CC1)C2(C)C 2584364 WGTRJVCFDUCKCM-IGHBBLSQSA-N 204.357 4.415 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@@H](C)[C@@H](C)[C@H]2C 4539107 OQUVPHSQQNFIRQ-OUAUKWLOSA-N 216.324 4.054 0 40 BIAB Cc1ccc(CNc2ccc(C)cc2C)cc1 20556787 CHXXOZAYUGTTAT-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB C1=CC=C2CC(=C1)C=CC=C2c1ccccc1 68568423 LZCZLAUBKGZQLS-UHFFFAOYSA-N 218.299 4.453 0 40 BIAB CC1CC(CNc2ccc3ccccc3c2)C1 85393806 AHKCXIIHHXSUEJ-UHFFFAOYSA-N 225.335 4.298 0 40 BIAB Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1 1555264 YHGIBJZESOLKPH-UHFFFAOYSA-N 238.330 4.037 0 40 BIAB Clc1ccccc1CSc1ccccn1 5394978 ALCJQEZDOIZODJ-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB Fc1ncc(Cl)cc1-c1ccc(Cl)cc1 90413194 IAUJJOARAUNLGB-UHFFFAOYSA-N 242.080 4.195 0 40 BIAB CC(C)CC(=O)c1cccc(F)c1C(F)(F)F 575243011 SACHQGPHQOXSRO-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB CC(C)CCCCCCCCCCO 2012426 XUJLWPFSUCHPQL-UHFFFAOYSA-N 200.366 4.146 0 40 BIAB in-vitro Nc1ccccc1OCc1cccc2ccccc12 14629120 TUGVMEJBZBPMKF-UHFFFAOYSA-N 249.313 4.001 0 40 BIAB Cc1ccc(NCCc2ccc(Cl)cc2)cc1 19737826 XSCKVULEQJONOE-UHFFFAOYSA-N 245.753 4.303 0 40 BIAB CCC[C@H](C)C(=O)c1c(C)cc(C)cc1C 34976490 IXOZUKVFLDADGN-NSHDSACASA-N 218.340 4.231 0 40 BIAB Cc1cc(-c2ccc(S)cc2)ccc1F 95728337 PEPQXAICCJWLOM-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CCC(C)(C)C(=O)c1cc(C)c(C)cc1C 168457995 AYNBAPKBJWAUEN-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB Cc1ccc(C(=O)Cc2ccccc2)cc1Cl 81481 CXYRKOYHAVMOTJ-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB Cc1ccc(NCCCc2ccccc2)cc1 5160603 HGBZCNSJZRBAFV-UHFFFAOYSA-N 225.335 4.040 0 40 BIAB CC(C)CN[C@H](C)c1ccc(OCC(C)C)cc1 20547056 HONDBVPQFINYPK-CQSZACIVSA-N 249.398 4.028 0 40 BIAB c1cc2c(cc1-c1csc(C3CC3)n1)CCC2 28334960 LBWFBJDDAFSWGI-UHFFFAOYSA-N 241.359 4.176 0 40 BIAB CC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)cc1 80476444 VBAQVFCZCXSCIR-ZFWWWQNUSA-N 232.367 4.003 0 40 BIAB in-vitro Cc1cc([C@]2(O)CCCC[C@H]2C)cc(C)c1C 1027403 ZTLWFAJSDPJAGV-CJNGLKHVSA-N 232.367 4.010 0 40 BIAB CCCCN[C@@H](C)c1ccc(OCC(C)C)cc1 21016970 JKKNCVJKWPIUHY-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB Cc1ccccc1-c1ccccc1Br 95470400 IQFMWNQKBVBYKC-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CCCCCC(=O)c1cc(F)cc(Cl)c1 95916235 VSPNQZGNIAANHB-UHFFFAOYSA-N 228.694 4.242 0 40 BIAB Cc1cc(C)cc(OC/C=C/c2ccccc2)c1 1556278 ULRPLXHFYLEEAX-RMKNXTFCSA-N 238.330 4.396 0 40 BIAB C[C@]12CCC[C@@](C)(CO)[C@H]1CCC1=C2CCCC1 5004482 FRRWKLFACRBDGO-IXDOHACOSA-N 248.410 4.456 0 40 BIAB CCCCO[C@@H](C)n1cccc1-c1ccccc1 5420454 DEHXNEKJYPTJNI-AWEZNQCLSA-N 243.350 4.490 0 40 BIAB Cc1ccccc1C(=O)c1cccc(Cl)c1C 95916373 UVCIDSSDDGHIEL-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1cc(C(=O)C2CCCC2)cc(C)c1Cl 382711055 YMBHRUGKJKEOEG-UHFFFAOYSA-N 236.742 4.330 0 40 BIAB Cc1cccc(N2Cc3cc(C)c(C)cc3C2)c1 976803 KPJGFHNSWFWNQR-UHFFFAOYSA-N 237.346 4.132 0 40 BIAB Cc1ccc(C(=O)C2CCCCC2)cc1C 2514411 HTOCYRCZQZGTDV-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB Cc1ccccc1C(=O)[C@H]1CCC[C@H](C)C1 44979743 YVACPWCVELGCKB-AAEUAGOBSA-N 216.324 4.004 0 40 BIAB in-vitro C1=Cc2ccccc2C=Cc2ccccc21 68565001 VGQWCQNHAMVTJY-UHFFFAOYSA-N 204.272 4.341 0 40 BIAB in-vitro CCc1ccc2cc(-c3ccc(F)cc3)cn2c1 89774 VCEXLRIHEABTGG-UHFFFAOYSA-N 239.293 4.308 0 40 BIAB CCC[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 1233749 OBNQXLKCOCUQDR-QXSJWSMHSA-N 234.383 4.471 0 40 BIAB C/C=C1/CCCCN(Cc2ccccc2)CCC1 1720364 WPKSKDIAJLAAMQ-CFZMTHNTSA-N 243.394 4.399 0 40 BIAB Cc1ccc(CNC2CCCCCCC2)s1 7523300 YBVFOZHUKMENHI-UHFFFAOYSA-N 237.412 4.259 0 40 BIAB Cc1ccc(Cl)c(Oc2ccc(N)c(C)c2)c1 14630809 UODWUWOUMAGPKC-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB O=PN(c1ccccc1)c1ccccc1 82004912 ICOSMNPNFLEEAS-UHFFFAOYSA-N 215.192 4.031 0 40 BIAB Cc1ccc(-c2cccc(S)c2)cc1F 95728328 SJMVHSYENBLJRW-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CCc1ccc2cc(-c3ccccc3)cn2c1 1001647 ZOTZLJLIJRDAKW-UHFFFAOYSA-N 221.303 4.169 0 40 BIAB biogenic Clc1cc2[nH]c3c(c2cc1Cl)CCCC3 1428728 VNVPZRJNKJKRAQ-UHFFFAOYSA-N 240.133 4.354 0 40 BIAB CCCc1c(C)[nH]c2ccccc2c1=S 6533508 BPUUPWMFDWBSCX-UHFFFAOYSA-N 217.337 4.158 0 40 BIAB c1coc(CNc2cccc3ccccc23)c1 19900808 FGPVWGQTMJIUSK-UHFFFAOYSA-N 223.275 4.045 0 40 BIAB Cc1cc(C)c(C)c(Oc2ccccc2C=O)c1 20425637 NIPZFJNQGFACGD-UHFFFAOYSA-N 240.302 4.217 0 40 BIAB CCCCCCC(=O)c1cccc(C)c1 53765549 IMWRXCDYBWOZTQ-UHFFFAOYSA-N 204.313 4.148 0 40 BIAB COc1ccc(-c2cc3ccccc3o2)cc1 34416284 UKHHJBHJLJNZRN-UHFFFAOYSA-N 224.259 4.108 0 40 BIAB CSc1ccc(SCC(C)C)cc1 95740090 ADZOORQZJKRBEC-UHFFFAOYSA-N 212.383 4.157 0 40 BIAB CC[C@@H](C)Oc1ccc(Cl)c2cccnc12 225388881 JTIYIDXUPJGAOY-SECBINFHSA-N 235.714 4.066 0 40 BIAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](Cc2ccccc2)C1=O 3846067 ZUEWPKYPDLURNO-VNQPRFMTSA-N 244.378 4.117 0 40 BIAB biogenic CC[C@@H]1CCc2[nH]c3c(Cl)cccc3c2C1 83728863 NLUXIIMMMLHNGZ-SECBINFHSA-N 233.742 4.336 0 40 BIAB CC[C@H](C)C(=O)c1c(C)ccc2ccccc12 142675455 DVLAFSUXZZUPKX-NSHDSACASA-N 226.319 4.377 0 40 BIAB CCCC(CCC)C(=O)c1ccc(N(C)C)cc1 575358178 GAVDHKPKCJZUJM-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB FC(F)(F)c1cc(Cl)ccc1C1CC1 1250034832 FZDIDVVXRKAQCZ-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB Cc1cc2ccccc2nc1-c1ccc(F)cc1 1386546 RJIIIMSZBCOOOD-UHFFFAOYSA-N 237.277 4.349 0 40 BIAB Cc1cccc([C@H]2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)c1O 2161122 SIGXUQHUFHAALO-CTHBEMJXSA-N 244.378 4.486 0 40 BIAB Cc1ccc(C)n1C12CC3CC(CC(C3)C1)C2 7141472 BCVIQUVDLMTYFS-UHFFFAOYSA-N 229.367 4.030 0 40 BIAB CC(C)(C)c1ccc(-c2ccncc2)cc1 13281608 FIDJLZPIZGTDKT-UHFFFAOYSA-N 211.308 4.046 0 40 BIAB Cc1ccc([C@H](O)[C@H]2C=CCCCCC2)cc1 13409873 KKOFXMDIPJQVRI-GOEBONIOSA-N 230.351 4.165 0 40 BIAB biogenic Fc1ccc(Cl)c(Cl)c1C(F)(F)F 72265662 XBZXZWUMNNFIIJ-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB CCCN1c2ccc(C=O)cc2[C@H](C)CC1(C)C 113801304 KWBDTUGXLGHDLB-GFCCVEGCSA-N 245.366 4.001 0 40 BIAB CCCCCCOC(=O)[C@H](CC)CCCC 1586522 HGJAQCVKJLUCKW-CYBMUJFWSA-N 228.376 4.326 0 40 BIAB CCCCCC(=O)O[C@@H]1CCCC[C@H]1C(C)C 1615219 BXKYTQKOQIKRJL-UONOGXRCSA-N 240.387 4.325 0 40 BIAB Cn1c(=S)sc2ccc3ccccc3c21 1709597 NPDUDUAXKVYXFJ-UHFFFAOYSA-N 231.345 4.122 0 40 BIAB Cc1ccc(C)c(NCc2ccccc2F)c1 19964672 SMNVWDKLHAXRQU-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC(C)c1cc(Cl)cc(C(C)C)c1N 136304099 KVCOLLORJVMSTQ-UHFFFAOYSA-N 211.736 4.169 0 40 BIAB CCC(CC)C(=O)c1ccc(OC(C)(C)C)cc1 575357506 HQJAIQBNYMOQCY-UHFFFAOYSA-N 248.366 4.483 0 40 BIAB CCCCC[C@H](C)c1ccc(O)c(C)c1 1598544 ZMAWSFRVKHOOJU-NSHDSACASA-N 206.329 4.384 0 40 BIAB CC(C)[C@H]1CC[C@H](C)[C@@H](Cc2ccccc2)C1=O 3846066 ZUEWPKYPDLURNO-NUEKZKHPSA-N 244.378 4.117 0 40 BIAB C[C@H](NCc1cccc(Cl)c1)c1ccccc1 8534267 JIWZHCWGNLVRCG-LBPRGKRZSA-N 245.753 4.191 0 40 BIAB Cc1ccc(C(=O)CCC2CCCC2)cc1 34976807 RJIFJNOJQLAWDK-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB CCCN[C@@H](CC)c1cccc(Cl)c1Cl 55224107 OLJGPGLNCCOAJP-NSHDSACASA-N 246.181 4.444 0 40 BIAB F[C@H](c1ccccc1)[C@H](F)c1ccccc1 80352182 GQOQTUOLCZOXSN-ZIAGYGMSSA-N 218.246 4.408 0 40 BIAB Cc1cc(OCc2ccccc2)cc2[nH]ccc12 147930214 BLPSMLLPUJSKTH-UHFFFAOYSA-N 237.302 4.055 0 40 BIAB CCCC[C@@H](CC)C(=O)c1c(F)cccc1F 165638276 IHTYMBJRSKDQEJ-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB C[C@H](NCc1ccccc1)C1C[C@H](C)C[C@@H](C)C1 521398310 GTQFWBBRMLLMNF-KFWWJZLASA-N 245.410 4.237 0 40 BIAB Cc1ccc2sc3c(c2c1)CC[C@H](C)C3 1631106 VEXIWSNTPSMCIN-JTQLQIEISA-N 216.349 4.335 0 40 BIAB CCCCCC(=O)OCC(C)(C)CC(C)C 1685981 OEQUKIDANQYMON-UHFFFAOYSA-N 228.376 4.182 0 40 BIAB CC[C@H](C)c1ccc([C@@H](N)c2cccs2)cc1 4218255 VBDAKYDKBDGKNF-XHDPSFHLSA-N 245.391 4.310 0 40 BIAB CSc1cc(F)c(OCCC(C)C)c(F)c1 95732893 NNKIMWDSPZOCFA-UHFFFAOYSA-N 246.322 4.112 0 40 BIAB CC(C)CC(=O)c1cccc(C(C)C)c1 95739863 PAHXVBIQLABHDN-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB Fc1cccc2c1oc1cccc(Cl)c12 1857794354 KFFJESFQFFREHN-UHFFFAOYSA-N 220.630 4.379 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1cccc(C)c1 2057788 DKVPUDJGBIFWOX-CYBMUJFWSA-N 233.355 4.150 0 40 BIAB CCCCC(=O)OC/C=C(/C)CCC=C(C)C 5510222 CVSWGLSBJFKWMW-KAMYIIQDSA-N 238.371 4.413 0 40 BIAB endogenous,in-man CCc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 41005836 DIHBVZFOGTZOQN-UHFFFAOYSA-N 236.318 4.101 0 40 BIAB CC(=O)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C 95611789 XLZRGEMIZGXMQK-UHFFFAOYSA-N 244.378 4.484 0 40 BIAB Cc1cc(Cl)ccc1C(=O)CCCCCl 382710754 YGAAULLKYNDLFW-UHFFFAOYSA-N 245.149 4.240 0 40 BIAB Cc1ccc(CCC(=O)C2CCCCC2)c(C)c1 2517522 LZWHAMVGCFTGLE-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB CCCCN[C@H](C)c1ccccc1OCC(C)C 66181959 XKHCGNUOXYROSL-CQSZACIVSA-N 249.398 4.172 0 40 BIAB COc1ccc(-c2cc3cc(C)ccc3[nH]2)cc1 1519608 ZQEQVVRCPHFXHT-UHFFFAOYSA-N 237.302 4.152 0 40 BIAB CCCC(C)(CCC)C1CCC(O)CC1 1698358 ILOOFLFTKSEQSO-UHFFFAOYSA-N 212.377 4.144 0 40 BIAB c1ccc(COc2ccc3ccoc3c2)cc1 13835573 MWFQJVIPVPMOKH-UHFFFAOYSA-N 224.259 4.012 0 40 BIAB Cc1cc(Oc2ccc(C(C)C)cc2)ccc1N 14630874 YGJDIESBWPUBBC-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB Cc1ccc(C)c(NCc2cccc(F)c2)c1 19964572 SOLROZQWKXMIIZ-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC(C)[C@@H]1CC[C@@H](C)[C@H](Cc2ccccc2)C1=O 103211690 ZUEWPKYPDLURNO-KBMXLJTQSA-N 244.378 4.117 0 40 BIAB Cc1nc2ccccc2n1CCC1CCCCC1 552976 VWVXZQZOFJTVSB-UHFFFAOYSA-N 242.366 4.315 0 40 BIAB CC[C@H](OC(C)=O)[C@H]1C[C@H](C(C)C)CC[C@@H]1C 4705621 BNFRVZOBLFVTBY-ATGSNQNLSA-N 240.387 4.037 0 40 BIAB O=Cc1cc(Cl)ccc1Nc1ccccc1F 8732612 JCXKLNDTSKEFCG-UHFFFAOYSA-N 249.672 4.035 0 40 BIAB Cc1ccc(Oc2ccccc2C(C)C)c(N)c1 14629596 GHYLEDYXNFJQNX-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCSc1ccc(C(=O)C(C)(C)CC)cc1 382711323 YWTCFZKKDZWUAA-UHFFFAOYSA-N 236.380 4.418 0 40 BIAB CC1=C[C@H](C)[C@H](CNc2ccccc2)[C@@H](C)C1 4718862 SMWWVQKQXJKMRK-DZKIICNBSA-N 229.367 4.337 0 40 BIAB Clc1ccc2oc(-c3cccnc3)cc2c1 211846359 GKBXCEIEFHIMFB-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CCCCOc1ccccc1[C@H](C)NCC(C)C 225159248 DQTXEUKLSHAJCQ-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB c1ccc2c(c1)oc1ccc(C3CC3)cc12 1857793585 WAEKKVGVKXAGHE-UHFFFAOYSA-N 208.260 4.463 0 40 BIAB CCCCCc1ccc(C(=O)CC)cc1 12505498 GQKXWKNBTSSVEL-UHFFFAOYSA-N 204.313 4.012 0 40 BIAB in-vitro Cc1nc2cc(Cl)ccc2c(Cl)c1C 35064785 OCRPLLPPZVGPRX-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB CCc1ccc2oc(-c3cccc(F)c3)nc2c1 62533382 HEXXGFVGZJXITE-UHFFFAOYSA-N 241.265 4.196 0 40 BIAB CC1(C)CC2=Nc3ccccc3SC2=C(O)C1 100640062 WDQZUWAXBBYAAL-UHFFFAOYSA-N 245.347 4.454 0 40 BIAB Cc1c2c(c(C)c3c1[C@@H]1CC[C@H]3O1)[C@@H]1CC[C@@H]2O1 101016364 RZIPUSJQIRJCFU-FIQHERPVSA-N 242.318 4.116 0 40 BIAB FC(F)(F)c1cc(Cl)ccc1-n1cccc1 159482 AOVXYABAQIPZPY-UHFFFAOYSA-N 245.631 4.150 0 40 BIAB O=C1c2ccccc2-c2cc(Cl)c(Cl)cc21 1698814 YQRYRVGSDLKUCM-UHFFFAOYSA-N 249.096 4.205 0 40 BIAB Cc1ccc(OCc2ccc(Cl)cc2)cc1 1712849 BLUAIEPXNSNKBF-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB CCCC[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 256080741 KJVLOGOYRVZZRZ-CRWXNKLISA-N 238.371 4.094 0 40 BIAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](c1ccc(O)cc1)C2 2506116 DUDPYRGZUMHGFQ-INWMFGNUSA-N 230.351 4.322 0 40 BIAB c1ccc2c(CNC3CCCCC3)cccc2c1 4695044 UJBGPGGAPUZPGI-UHFFFAOYSA-N 239.362 4.262 0 40 BIAB Cc1ccc(C)c([C@H](N)c2ccccc2Cl)c1 19971503 WVAHUVMSUQOYMH-OAHLLOKOSA-N 245.753 4.005 0 40 BIAB in-vitro CC(C)/C=C1/CCCC[C@H]1O[C@H]1CCCCO1 31829094 JFHLPXDPWAQDCB-ZDZFUCEFSA-N 238.371 4.055 0 40 BIAB CCCC(=O)c1c(C)ccc2ccccc12 36197221 ZFUTZPAWXQKJDR-UHFFFAOYSA-N 212.292 4.131 0 40 BIAB CCCn1c(C2CCCCC2)nc2ccccc21 54153391 JAFPCWYMNMNKBC-UHFFFAOYSA-N 242.366 4.494 0 40 BIAB CCc1ccc2oc(-c3ccccc3F)nc2c1 62533386 RMEGTFDRGDPFIM-UHFFFAOYSA-N 241.265 4.196 0 40 BIAB C[C@@H](NCc1ccc(Cl)cc1)c1ccccc1 251200 OQLCAYPQNQXBKW-GFCCVEGCSA-N 245.753 4.191 0 40 BIAB Cc1c2c(nc3ccccc13)-c1ccccc1C2 7847450 CEWSJQVTZMJUQK-UHFFFAOYSA-N 231.298 4.114 0 40 BIAB CCCCCC(=O)[C@H]1CCSC(C)(C)C1 2372525 UNXQTYVLXGJFSK-NSHDSACASA-N 228.401 4.058 0 40 BIAB CCCCCCc1ccc2cccnc2c1O 5393198 CMEILHIPZBFZRC-UHFFFAOYSA-N 229.323 4.063 0 40 BIAB Cc1ccccc1C(=O)c1cc(Cl)ccc1C 95916595 WUTZAMRFUMDFTH-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB C[C@H](/C=C\Nc1ccccc1)Nc1ccccc1 104353697 IGLZZKLIVBIROU-WUFNSSIPSA-N 238.334 4.113 0 40 BIAB C(=C/c1ccccc1)\CNC1CCCCCCC1 7522863 RRCKEIJROOEXCP-FMIVXFBMSA-N 243.394 4.402 0 40 BIAB CC(C)(C)c1ccc(C(=O)c2cccs2)cc1 11631546 SUVKBUAHCWNCLL-UHFFFAOYSA-N 244.359 4.277 0 40 BIAB CC(=O)c1cc2cccc(C(C)C)c2nc1Cl 11727598 CQISFPWRKDVAKM-UHFFFAOYSA-N 247.725 4.214 0 40 BIAB CCCC[C@H](CC)COCc1cccc(N)c1 20507553 NNDQLCOUJBVGNL-ZDUSSCGKSA-N 235.371 4.002 0 40 BIAB in-vitro CCCCC(=O)c1ccc(F)cc1C(F)(F)F 382646353 YRRNMHUYPCNMKE-UHFFFAOYSA-N 248.219 4.217 0 40 BIAB CCSc1ccc(-c2ccccc2)cc1 1653862 IELCDFRYXZMNMG-UHFFFAOYSA-N 214.333 4.466 0 40 BIAB CC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21 13135519 QSEPLPNAUQAMQQ-UHFFFAOYSA-N 240.759 4.008 0 40 BIAB C[C@H](Nc1ccc(N)cc1Cl)c1ccccc1 20381946 CLZDEJWNOZKAPN-JTQLQIEISA-N 246.741 4.095 0 40 BIAB in-vitro CC[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 83728640 ZPXHMZGVNLBNBT-VIFPVBQESA-N 233.742 4.336 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccccc1C 167791654 VTYNRCAJXWQTDJ-ZDUSSCGKSA-N 218.340 4.394 0 40 BIAB CCc1cccc(C(=O)CCC2CCCC2)c1 229265723 LWBQVUHJLNEVLH-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB FC(F)c1ccc(-c2ccccc2)s1 1857793725 WOWBZSMEYQMCBH-UHFFFAOYSA-N 210.248 4.353 0 40 BIAB CC(C)=CCC[C@H](C)CC1OCC(C)(C)CO1 525422 NBRLPXWLGXAHBK-ZDUSSCGKSA-N 240.387 4.158 0 40 BIAB biogenic CC(C)c1ccc(C(=O)OC2CCCCC2)cc1 1570929 UBFDTSRRVIOENL-UHFFFAOYSA-N 246.350 4.300 0 40 BIAB O=C(c1ccc(Cl)cc1F)C1CCCCC1 2514424 LICGCLBTRKIORN-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CC(=O)CC(C)(C)c1ccc(C(C)C)cc1 11631284 WCCPIVLQIABURI-UHFFFAOYSA-N 218.340 4.067 0 40 BIAB CSc1ccc2ccc(SC)cc2c1 14628775 SHZPAHLHBNVKJI-UHFFFAOYSA-N 220.362 4.284 0 40 BIAB in-vitro Cc1cccc(CNc2ccc(C)c(C)c2)c1 19738419 XWPMHYDHNYPSRE-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB CCC(F)(F)c1ccc(F)c(C(F)(F)F)c1 66330587 XMWMPCNTJXSYQU-UHFFFAOYSA-N 242.162 4.346 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccc(F)c1F 165699556 LYZDFDPSLDPKNJ-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB CCCCCCOc1ccc(C)cc1C(C)=O 35629099 ZRCZPGQTQPDKAA-UHFFFAOYSA-N 234.339 4.157 0 40 BIAB Fc1ccc([C@H]2C[C@H]2c2ccccc2)cc1 3163547 GFSDVNWJHOWQDT-LSDHHAIUSA-N 212.267 4.097 0 40 BIAB biogenic CCc1cc2cc(C)cc(C)c2[nH]c1=S 5678090 MEFZBLBOHIQDAY-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB CCC(=O)c1ccc(Oc2ccccc2)cc1 19803169 NFDZCBGGPZINEI-UHFFFAOYSA-N 226.275 4.072 0 40 BIAB in-vitro Clc1ccc2cc(Cl)nc(Cl)c2c1 143911161 QGFGUSGNXGWHNY-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CCN(CC)c1ccc(C(=O)CC(C)(C)C)cc1 202928072 XLIAVMCDSHBWSZ-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB CCC[C@H](C)C(=O)c1c(C)cccc1Cl 308787561 GXZXENGWQJVWGX-JTQLQIEISA-N 224.731 4.267 0 40 BIAB CCCCOP(=O)(OCCCC)C(F)F 2540649 TZLDWFKMUSEOSL-UHFFFAOYSA-N 244.218 4.036 0 40 BIAB Cc1ccc2occ(-c3ccccc3)c2c1 6521510 UKKONLKKCGGMHF-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB CCCCSc1cc(C)nc2ccccc12 13281611 FARHOHOZBREWNK-UHFFFAOYSA-N 231.364 4.435 0 40 BIAB CC[C@@H](C)CC(C)(C)c1ccc(O)cc1 16610155 NLYOCNJZTAZOEY-LLVKDONJSA-N 206.329 4.106 0 40 BIAB CC(C)(C)c1ccc(Oc2ccc(C=O)o2)cc1 20274330 VJDYFXHMQOABIV-UHFFFAOYSA-N 244.290 4.182 0 40 BIAB CCSc1nccn1-c1ccc(C(C)C)cc1 58584162 CFPHPIOCAPHUGL-UHFFFAOYSA-N 246.379 4.108 0 40 BIAB CC(C)(C)c1c[nH]c2ccc(Cl)cc12 59145216 FDCMHFASALOYTC-UHFFFAOYSA-N 207.704 4.119 0 40 BIAB Cc1cc(Cl)ccc1C(Cl)(Cl)Cl 64370202 DSAHJVCZRSZMLG-UHFFFAOYSA-N 243.948 4.475 0 40 BIAB CC1=C2[C@@H](CC1)[C@H](C)CC[C@H]1[C@@H]2C1(C)C 70455110 SPCXZDDGSGTVAW-XVSYOHENSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CCCCCN(CCCC)Cc1ccccc1 1631377 HCVAJNPFOLKUHG-UHFFFAOYSA-N 233.399 4.479 0 40 BIAB CCCNCc1ccc(-c2ccccc2Cl)o1 20876024 AJKSSEMGNBWGSR-UHFFFAOYSA-N 249.741 4.100 0 40 BIAB CCCC(CCC)C(=O)c1ccc(F)cc1 132900111 YBFFOJFOEWAPCI-UHFFFAOYSA-N 222.303 4.225 0 40 BIAB Cc1cc(C)c2c(c1)Cc1cc3ccccc3nc1-2 1434550 RMZPBQHOHJUQJK-UHFFFAOYSA-N 245.325 4.423 0 40 BIAB CCCCC(C)(CCCC)CCN(C)C 1730868 ZSHPWFXXTMSIFS-UHFFFAOYSA-N 213.409 4.325 0 40 BIAB C[C@H](NCc1ccccc1)c1ccccc1Cl 4240682 XVZGYZCGLRIDQA-LBPRGKRZSA-N 245.753 4.191 0 40 BIAB CC(C)c1ccc(Oc2nccnc2Cl)cc1 43536764 FYHDLVSBZNHMIK-UHFFFAOYSA-N 248.713 4.046 0 40 BIAB Cc1cc2c3c(c1)CCc1cc(C)cc(c1-3)CC2 68568362 KDYUKHLSKNHFSO-UHFFFAOYSA-N 234.342 4.168 0 40 BIAB C=Cc1ccc(SCc2ccccc2)nc1 72225420 HNUPRDJQXTYRBB-UHFFFAOYSA-N 227.332 4.017 0 40 BIAB CC(=O)c1cc2c(cc1C)C(C)=C(C)C2(C)C 1747514 QFPLWWORSCITJD-UHFFFAOYSA-N 228.335 4.282 0 40 BIAB Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)n1 4733368 FPELLEONDDDRGL-UHFFFAOYSA-N 241.378 4.166 0 40 BIAB CCCCCCc1ccc2ccc(C)nc2c1O 5393196 HZDCFWAIEZPBLH-UHFFFAOYSA-N 243.350 4.372 0 40 BIAB Cc1ccc(Oc2ccccc2Cl)c(N)c1 8702622 PYVDQRNGHKDDPJ-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC[C@@H](C)C(=O)c1c(C)c(C)c(C)c(C)c1C 34976467 CICFGQSTKOPQGR-SECBINFHSA-N 232.367 4.458 0 40 BIAB Cc1cc(F)ccc1C(=O)c1cccc(Cl)c1 55199115 OOFCUHAWXWYXFU-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB FC(F)(F)c1ccccc1-c1ccccc1 77011809 LRYZJEXQHWCLJY-UHFFFAOYSA-N 222.209 4.372 0 40 BIAB CC(C)=CCc1ccc2ccccc2c1O 87493003 UEMWMIJHPZVYLT-UHFFFAOYSA-N 212.292 4.054 0 40 BIAB biogenic CCC[C@](C)(O)c1cc(Cl)cc(Cl)c1 95739306 NYXAKQPGKUWOOW-NSHDSACASA-N 233.138 4.001 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(Cl)cc1C 233272417 UTRWLLDMVOFGTM-SECBINFHSA-N 224.731 4.267 0 40 BIAB Cc1ccc(C)c(C2CCC(C)(C(=O)O)CC2)c1 5542431 ZDIKMMQMWZYCGX-UHFFFAOYSA-N 246.350 4.052 0 40 BIAB Cc1ccc(C(=O)C2CCCC2)cc1Cl 49819058 OQTDEADNDZYCFQ-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB FC(F)(c1ccccc1)c1ccc(Cl)cc1 59246373 KMSOPMHLUSDYJQ-UHFFFAOYSA-N 238.664 4.480 0 40 BIAB C[C@@H](c1ccc(Cl)cc1)C(F)(F)F 72265648 BIEMRWJSSKSJEW-LURJTMIESA-N 208.610 4.006 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(C)c(Cl)c1 231997193 CYCZMSBVYAHQOP-JTQLQIEISA-N 224.731 4.267 0 40 BIAB S=c1[nH]nc(-c2cccs2)c2ccccc12 137383 MSDJWJQTAWTVLE-UHFFFAOYSA-N 244.344 4.021 0 40 BIAB F/C(=C(/F)c1ccccc1)c1ccccc1 1420522 VIWUJKBBJRFTMC-BUHFOSPRSA-N 216.230 4.451 0 40 BIAB CCCCCCOC(=O)c1ccccc1Cl 1586514 LWXVSNHMEABLCY-UHFFFAOYSA-N 240.730 4.077 0 40 BIAB c1c2c(nc3c1CCC3=C1CCCC1)CCCC2 2268007 SIJRKQYQMZDBRQ-UHFFFAOYSA-N 239.362 4.234 0 40 BIAB Cc1cccc(-c2nc3cccc(C)c3o2)c1 62528644 GRPQVQKMBCNNCL-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB CCCCC(=O)c1ccccc1C(F)(F)F 86315082 HBEXQIRQRKAXDH-UHFFFAOYSA-N 230.229 4.078 0 40 BIAB Fc1cc(C(F)(F)F)c2nccc(Cl)c2c1 102006347 BWYYKCNVQKBBGM-UHFFFAOYSA-N 249.594 4.046 0 40 BIAB Clc1ccc(-c2cc(-c3ccco3)on2)cc1 216697804 GEURNNALZCSPFW-UHFFFAOYSA-N 245.665 4.255 0 40 BIAB CC(C)(C)C(=O)c1ccc(C(C)(C)C)cc1 2584499 ZISXBXYWRHTLEN-UHFFFAOYSA-N 218.340 4.213 0 40 BIAB CCc1cc(C(=O)C(C)C)c(O)c(C(C)(C)C)c1 104017471 WHLRBNKXVZRLJK-UHFFFAOYSA-N 248.366 4.091 0 40 BIAB CCCCOC(=O)CCCC1CCCCC1 1696907 WPKKCMUANBXSFF-UHFFFAOYSA-N 226.360 4.080 0 40 BIAB CC(C)(C)Oc1ccc(C(=O)C2CCCC2)cc1 71560948 FVIWCDZNCNWIOD-UHFFFAOYSA-N 246.350 4.237 0 40 BIAB C[C@H](O)C1CCCCCCCCCCC1 5442930 FTDVAAYUCUQLAU-ZDUSSCGKSA-N 212.377 4.288 0 40 BIAB Cc1ccc(Oc2c(N)cccc2Cl)cc1C 14629270 MQTHUCYRMKCCGX-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Clc1cc2c(s1)C=Cc1ccccc1C2 480865 UKKJMTLMLGKFDO-UHFFFAOYSA-N 232.735 4.476 0 40 BIAB Cc1cccc(C(=O)C2CCCCC2)c1C 2514408 DTBVCMBEIHFYBA-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB Clc1ccc(NCC2CCCCC2)cc1 19738303 OFTJFQASRVCXBE-UHFFFAOYSA-N 223.747 4.332 0 40 BIAB CC(=O)c1ccc(O[C@@H](C)c2ccccc2)cc1 19871303 OYPWLCWDEWZANV-ZDUSSCGKSA-N 240.302 4.029 0 40 BIAB Cc1cccc(C(=O)c2ccccc2Cl)c1C 53328839 ZTMSEKGVYMIHNF-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 62532465 BBZSAKLNSYRINY-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB FC(F)(F)CCc1ccc(Cl)cc1Cl 66330488 WDIXWWOSKOFIEO-UHFFFAOYSA-N 243.055 4.488 0 40 BIAB CC1=CC(C)(C)Nc2cc(Cl)c(C)cc21 199805230 OEKJJKHPGWCNQE-UHFFFAOYSA-N 221.731 4.256 0 40 BIAB CC[C@H](C)N[C@H](CC)c1cccc(Cl)c1 19882237 XKZMPUJCUOIJAE-GXFFZTMASA-N 225.763 4.179 0 40 BIAB S=C(Sc1ccccc1)c1ccccc1 34416652 NYTCMYDFBKNQBL-UHFFFAOYSA-N 230.357 4.154 0 40 BIAB CC1(C)CC(=O)c2cc(-c3ccccc3)oc2C1 34428876 AWHNEQOLCZUGLU-UHFFFAOYSA-N 240.302 4.102 0 40 BIAB Cc1nc2c(Cl)cccc2c(Cl)c1C 37947796 MUSOIOGNAHLZDF-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB in-vitro ClC1(Cl)[C@@H]2C[C@@H]3CC=CC[C@@H](C3)C[C@H]21 71785613 FCRZEMDJEUJEDT-LMLFDSFASA-N 231.166 4.173 0 40 BIAB CC(C)CCN1CCC2(CCCCC2)CC1 1670897 XKFMSDCSNRXHIE-UHFFFAOYSA-N 223.404 4.079 0 40 BIAB CC[C@H](C(=O)c1cccs1)c1ccccc1 3846958 CMCPLBLWTDAHEW-LBPRGKRZSA-N 230.332 4.125 0 40 BIAB biogenic CSc1cccc(SCC(C)C)c1 95740092 DOXPNZLEBQUUNY-UHFFFAOYSA-N 212.383 4.157 0 40 BIAB CCCC(CCC)C(=O)c1ccc(F)cc1F 211858533 SDQKYIVLDYWNTF-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB Cc1ccnc(Nc2cccc(Cl)c2C)c1 199713270 HGVLRPXEINJNTL-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CC(C)=CC(=O)c1c(C)c(C)cc(C)c1C 382680704 AVWFYHFHUICWBR-UHFFFAOYSA-N 216.324 4.069 0 40 BIAB O=C(CCC1CCCCC1)OC1CCCCC1 1586579 KJOBIESDZPSOTP-UHFFFAOYSA-N 238.371 4.223 0 40 BIAB Cc1cccc(C)c1/C=C/c1ccccc1 2187248 IPLYZSMSIDWHMI-VAWYXSNFSA-N 208.304 4.474 0 40 BIAB FC(F)(F)Oc1ccc(-c2ccccc2)cc1 2529930 BANUTYPBALYVJT-UHFFFAOYSA-N 238.208 4.252 0 40 BIAB C=Cc1ccc2noc(-c3ccccc3)c2c1 96306125 GLAWGXBHAIOINJ-UHFFFAOYSA-N 221.259 4.138 0 40 BIAB CCCCCCC(=O)N([C@H](C)CC)[C@H](C)CC 2772444 LEPQLARCLKOINL-ZIAGYGMSSA-N 241.419 4.382 0 40 BIAB CC[C@@H](C)C(=O)Nc1c(C)cccc1C(C)C 12985277 XXZWQEWMXZNGIL-LLVKDONJSA-N 233.355 4.103 0 40 BIAB CC(=O)c1sc2c(Cl)cccc2c1C 36928907 JTVIOSNFWXXECZ-UHFFFAOYSA-N 224.712 4.066 0 40 BIAB CCC[C@@H](C)C(=O)c1cc(Cl)ccc1C 233272236 JOASEXOVUXUBHW-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB O=C(CCCCCl)c1ccc(Cl)c(F)c1 394686965 IKSJWVZPGNNCQZ-UHFFFAOYSA-N 249.112 4.071 0 40 BIAB CCCC1=C(CCC)C(F)(F)C1(F)F 1713069 PSMONAUPDZJRAH-UHFFFAOYSA-N 210.214 4.167 0 40 BIAB Cc1ccc2nc(C3CCCCC3)oc2c1 48743 QXMBKFWGTVPSFX-UHFFFAOYSA-N 215.296 4.184 0 40 BIAB CC(=O)c1ccc(/C=C/c2ccccc2)cc1 1440490 IGSGJMNWNNQRFJ-BQYQJAHWSA-N 222.287 4.060 0 40 BIAB Cc1c(Cl)cccc1NCc1cccs1 8548487 KPSDLKURGRNKNB-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB COc1ccc(-c2ccc(SC)cc2)cc1 15441407 SQDSGTZGUFKSOD-UHFFFAOYSA-N 230.332 4.084 0 40 BIAB CCNCc1ccc(-c2ccc(C)c(Cl)c2)o1 20876591 XXYKUPVGSHSEBW-UHFFFAOYSA-N 249.741 4.018 0 40 BIAB FC(F)(F)c1cc2cc(Cl)ccc2o1 30714966 KEDGIJUWFIFHQA-UHFFFAOYSA-N 220.577 4.105 0 40 BIAB Cc1ccccc1C(=O)C1CCC(C)CC1 44983382 NUFYZNGYEULLKC-UHFFFAOYSA-N 216.324 4.004 0 40 BIAB in-vitro CCCCN[C@@H](C)c1ccc(OCCCC)cc1 66181890 IGHOACSYQZHKQS-AWEZNQCLSA-N 249.398 4.316 0 40 BIAB C/C=C/C1(NCCc2ccccc2)CCCCC1 3629122 YUIMDBRBPZGHLI-SWGQDTFXSA-N 243.394 4.098 0 40 BIAB c1ccc(-c2csc(NC3CCCC3)n2)cc1 7843294 JAIPJMAQFWRLON-UHFFFAOYSA-N 244.363 4.165 0 40 BIAB C[C@@H](Nc1ccc(N)cc1Cl)c1ccccc1 20381942 CLZDEJWNOZKAPN-SNVBAGLBSA-N 246.741 4.095 0 40 BIAB in-vitro CCCN[C@H](CCC)Cc1cc2ccccc2o1 33994665 LJHIBIVAYHQPBT-CQSZACIVSA-N 245.366 4.144 0 40 BIAB Cc1cc2cc(OCc3ccccc3)ccc2[nH]1 34489896 VMPPPYLQGQTGBO-UHFFFAOYSA-N 237.302 4.055 0 40 BIAB CC[C@@H](C)C(=O)c1c(OC)ccc2ccccc12 575358666 YCVIDKUREKXHCJ-LLVKDONJSA-N 242.318 4.077 0 40 BIAB CN(C)c1ccc(C[C@H]2C=Cc3ccccc32)cc1 1705639 MOFIHOSUCYJVEX-MRXNPFEDSA-N 249.357 4.106 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1cccc(C)c1C 2057780 ALLUOZWDPFVPOO-CQSZACIVSA-N 247.382 4.458 0 40 BIAB Cc1ccc(NC(=O)CCC2CCCCC2)cc1 3127771 FKIQEDWDCPXFQU-UHFFFAOYSA-N 245.366 4.294 0 40 BIAB Cc1ccsc1CNC1CCCCCCC1 7523316 FJKFGRAKVPAMDT-UHFFFAOYSA-N 237.412 4.259 0 40 BIAB Cc1c(Cl)cccc1NCc1ccc(F)cc1 19737801 NMNSWQZZGNCVRN-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccccc1NCc1ccc2ccccc2n1 20246342 OXUZBOCOHMEECZ-UHFFFAOYSA-N 248.329 4.155 0 40 BIAB CCCCc1ccc(-c2ccc(O)cc2)cc1 26893690 OACHBIGUVRUHBJ-UHFFFAOYSA-N 226.319 4.402 0 40 BIAB C[C@]1([C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 162216 MCBKMXZCZYBXDU-PHDIDXHHSA-N 247.980 4.154 0 40 BIAB Cl/C(=C/c1ccccc1)c1ccccc1 2039545 VVFIZEWCXRQNGK-SDNWHVSQSA-N 214.695 4.424 0 40 BIAB CCc1ccc(Oc2c(N)cccc2Cl)cc1 14629296 FDDPADJXWSMTGF-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB CSc1cccc(NCc2cccs2)c1 19900529 UMVKSQHQIRFRFH-UHFFFAOYSA-N 235.377 4.082 0 40 BIAB CCOc1ccc(CNc2ccccc2C)cc1 19964923 DVBKZDNAOGVSST-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB Cc1ccc2nc(/C=C/c3ccccc3)[nH]c2c1 35445099 KGOSFVPDSCMHNT-CSKARUKUSA-N 234.302 4.042 0 40 BIAB FC(F)(F)C1(c2ccccc2)CCCC1 77011825 AZJIMADXRINDHB-UHFFFAOYSA-N 214.230 4.061 0 40 BIAB CCCCCSc1cccc([C@@H](C)O)c1 82761818 XBOJWZGYLFKEOY-LLVKDONJSA-N 224.369 4.022 0 40 BIAB CC(C)CCSc1ccccc1S 95731650 OHUDDWVYHFQYRK-UHFFFAOYSA-N 212.383 4.114 0 40 BIAB CCCCC(=O)c1ccc(Cl)c(CC)c1 379957667 LYVMAFYCHWGSCP-UHFFFAOYSA-N 224.731 4.275 0 40 BIAB CCC[C@@H]1CCC[C@@]12CCc1ccccc1C2=O 1600816 YIJHUFFRQGRDNY-RHSMWYFYSA-N 242.362 4.402 0 40 BIAB Cc1cccc(/C=C/c2nc3ccccc3o2)c1 6788722 KNWSNUXRPMNYEL-MDZDMXLPSA-N 235.286 4.307 0 40 BIAB COc1ccccc1/C=C1/C=Cc2ccccc21 17354999 OBWYFXPPDTYSBV-OWBHPGMISA-N 234.298 4.263 0 40 BIAB Nc1ccccc1-c1ccc(Cl)cc1Cl 40940975 JHEBVXZGMJNMPR-UHFFFAOYSA-N 238.117 4.243 0 40 BIAB CCCNc1ncc(SC(C)(C)C)cc1C 72222185 XBEBGDCWWLTBCS-UHFFFAOYSA-N 238.400 4.103 0 40 BIAB Clc1cc(C2CCC2)nc(-c2ccccc2)n1 96524132 FVUMSKQVRBMHRK-UHFFFAOYSA-N 244.725 4.065 0 40 BIAB C[C@H]1SC[C@@]23CC=CC[C@]12CCCC3 104285104 SRWYIEUTFKSUCL-AGIUHOORSA-N 208.370 4.019 0 40 BIAB CC(C)CC(=O)c1cc(F)cc(C(F)(F)F)c1 575243090 XVANAVZQLZRCNZ-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB Cc1cccc(C(=O)c2ccc(F)c(Cl)c2)c1 62791762 JWZIHGXXNDKQDX-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB c1c[nH]c([C@@H]2CCCN2CC2CCCCCC2)c1 95972227 WBXZSGZZBOEADC-INIZCTEOSA-N 246.398 4.122 0 40 BIAB O=C(c1ccc(Cl)cc1Cl)C1CCCC1 2514383 UCMDVNAKOGRENU-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB Cc1ccc([C@@H](O)c2ccccc2Cl)cc1C 40451643 YLAIRZAHNCMNJB-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(SC)c1 382675358 NVSKVYFDLWYLGS-SNVBAGLBSA-N 222.353 4.027 0 40 BIAB Cc1ccc(Cl)cc1NC[C@H]1CC[C@@H]1C 256051262 ILONYZBMWRLLEA-GXSJLCMTSA-N 223.747 4.106 0 40 BIAB O=C(Nc1ccccc1)SC1CCCCC1 1641230 CRHJWMVJRUJZQI-UHFFFAOYSA-N 235.352 4.284 0 40 BIAB CC(C)c1ccc([C@H]2O[C@@H](C)CC(C)(C)O2)cc1 1677966 PDVNVZULPFBIIB-WFASDCNBSA-N 248.366 4.413 0 40 BIAB Cc1ccc(C)c(CCC(=O)c2ccccc2)c1 2517523 VHIPONPZAJDSSB-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1cccc([C@@H]2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)c1O 4083073 SIGXUQHUFHAALO-MXYBEHONSA-N 244.378 4.486 0 40 BIAB CCCc1ccc([C@@H](O)c2ccc(C)s2)cc1 40255858 VIXUFZHGVFPIMV-OAHLLOKOSA-N 246.375 4.091 0 40 BIAB Cc1ccc(-c2ccccc2)c(Br)c1 90413300 XDYCDJHYKHJOQA-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CCCC(=O)c1ccc(SC(F)(F)F)cc1 95740143 SJKCWOLVGFHJCT-UHFFFAOYSA-N 248.269 4.281 0 40 BIAB CCCCC(=O)c1cccc(C(C)C)c1 203266385 MOHFGZMHUNFCHG-UHFFFAOYSA-N 204.313 4.183 0 40 BIAB C[C@@H](c1cccc(O)c1)[C@@H](C)c1cccc(O)c1 5572802 NVDZTIMKHYWAEW-VXGBXAGGSA-N 242.318 4.005 0 40 BIAB Clc1ccccc1NCc1cccs1 19772611 PWNSADYKEKTOCQ-UHFFFAOYSA-N 223.728 4.014 0 40 BIAB in-vitro CCC1(C(=O)O)CCC(C2CCCCC2)CC1 39953672 VUDVBUKNQRSSFU-UHFFFAOYSA-N 238.371 4.238 0 40 BIAB Cc1ccc([C@H]2C[C@@H]3C[C@@H]2[C@H](C)C3(C)C)c(O)c1 100038829 GAFLGZGJEOWWEJ-DDHJSBNISA-N 244.378 4.486 0 40 BIAB CC[C@H](C)Sc1cccc(Br)c1 303846361 MTBXOHMCZZCFJA-QMMMGPOBSA-N 245.185 4.340 0 40 BIAB CC[C@@H](C)CCCCCCCCC(=O)O 2564579 YETWOCQNUTWSQA-GFCCVEGCSA-N 214.349 4.238 0 40 BIAB biogenic,in-vitro CCCCC(=O)c1ccc(Cl)cc1C 95916487 DDUUJJDDNYPLJF-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CCCCCC(=O)c1cc(C)cc(C)c1 95916871 OJTVBBMLYMREOP-UHFFFAOYSA-N 204.313 4.066 0 40 BIAB Clc1ccc2c(c1)ncc1ccccc12 200133236 BMSQOMUFUFJDQM-UHFFFAOYSA-N 213.667 4.041 0 40 BIAB CCCCc1ccc([C@@H](O)c2cccs2)cc1 40254107 LKBKSVCZGBRERN-OAHLLOKOSA-N 246.375 4.172 0 40 BIAB FC(F)(F)CCc1ccc(Cl)c(Cl)c1 66330484 VXQTUEFTNTYYHW-UHFFFAOYSA-N 243.055 4.488 0 40 BIAB O[C@H](c1ccc(Cl)c(F)c1)C1CCCCC1 82677782 GVKNYYICRQXPQE-ZDUSSCGKSA-N 242.721 4.093 0 40 BIAB CC[C@@H](C)C(=O)c1cc(F)cc(C(F)(F)F)c1 575361215 SYDLIAZMOUOGNB-SSDOTTSWSA-N 248.219 4.073 0 40 BIAB Cc1c(-c2ccccc2)c2ccccc2n1C 1713275 KAHXOUCASDDHSW-UHFFFAOYSA-N 221.303 4.154 0 40 BIAB biogenic Cc1ccc(Oc2ccc(Cl)cc2N)c(C)c1 14629370 NMMSDCGRGSGISH-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Oc1cc2ccccc2cc1-c1ccccc1 71256619 MWQOAVCLNQKMSH-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB CC(C)(O)c1cccc2c1sc1ccccc12 96179326 NWWKGGIZAYIYSN-UHFFFAOYSA-N 242.343 4.282 0 40 BIAB CCCCC[C@@H](C)Oc1c(N)cccc1Cl 8730288 UFDIZBXZEAAVQB-SNVBAGLBSA-N 241.762 4.270 0 40 BIAB CC[C@H](C(=O)c1ccsc1)c1ccccc1 168426322 QRLDBBYKEFNMQP-ZDUSSCGKSA-N 230.332 4.125 0 40 BIAB CCN(Cc1ccccc1)c1ccccc1C 1648329 SURLPGUFELTBMY-UHFFFAOYSA-N 225.335 4.022 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@@H]([C@@H]1CCCCC1=O)C2 4082363 HSJYMPWZFSRNHA-BCUIYNNISA-N 234.383 4.208 0 40 BIAB Clc1ccc(-c2cc[s+]s2)cc1 5217856 UNIQYAOWNXHSET-UHFFFAOYSA-N 213.734 4.411 0 40 BIAB Cc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 31943796 JDJSPQLJMCMXAV-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB Nc1ccc(OCc2ccccc2)c2ccccc12 59613846 DQDSECJYWOSGGA-UHFFFAOYSA-N 249.313 4.001 0 40 BIAB Cc1cc2c(cc1O)C(C)(C)CCC2(C)C 1758680 DKYWLVQIIIGFIB-UHFFFAOYSA-N 218.340 4.050 0 40 BIAB CCC[C@@H](O)CC[C@H]1[C@H](C)CCCC1(C)C 2289039 BVDMQAQCEBGIJR-MCIONIFRSA-N 226.404 4.390 0 40 BIAB Cc1ccc(C)c(Oc2c(N)cccc2Cl)c1 14629250 WYZICDJWUSDNRO-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Clc1cc(Cl)c2nccc(Cl)c2c1 32099383 GPQJXRMSGNYOTB-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CCC[C@@H](C)C(=O)c1cc(C)ccc1Cl 308819089 XEEXUPAGHKXUEK-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB CC(C)SC(=S)Nc1ccc(Cl)cc1 5732980 VQKXEEQGTLISPX-UHFFFAOYSA-N 245.800 4.178 0 40 BIAB Fc1ccc(-n2ccc3cc(Cl)ccc32)cc1 22010803 JYEKQDWSLSXYTJ-UHFFFAOYSA-N 245.684 4.423 0 40 BIAB in-vitro CCc1ccc(-c2nc3cccc(C)c3o2)cc1 73639596 FEXWSLDAHOGVCU-UHFFFAOYSA-N 237.302 4.366 0 40 BIAB Cc1ccccc1CN[C@@H]1CCCC(C)(C)C1 79977545 UNGKPMGQHFGHPI-OAHLLOKOSA-N 231.383 4.053 0 40 BIAB Cc1ccc(Sc2cc(C)c(N)c(C)c2)cc1 223775182 GGNRDUVVNUPMBI-UHFFFAOYSA-N 243.375 4.345 0 40 BIAB CCC(=O)c1csc(-c2ccccc2)c1 480887 NJIYBEFDKBEZDC-UHFFFAOYSA-N 216.305 4.008 0 40 BIAB CCc1nc2cc3sc(CC)nc3cc2s1 3655160 QCLWSMWNICTVEL-UHFFFAOYSA-N 248.376 4.031 0 40 BIAB CC1=CC[C@H]([C@H](C)C[C@@H]2CCCC2=O)CC1 5767140 KNHGOYVXAHUDHP-RDBSUJKOSA-N 220.356 4.128 0 40 BIAB CCc1nn(C2CCCCC2)c2cc(F)ccc12 33994692 AFCMOJDLYLBPOS-UHFFFAOYSA-N 246.329 4.243 0 40 BIAB C[C@@H](CC(=O)c1ccccc1)CC(C)(C)C 36941611 HJLBGQMRBAZRMO-LBPRGKRZSA-N 218.340 4.332 0 40 BIAB C1CC[C@H]2[C@H](C1)C21CC12[C@@H]1CCCC[C@H]12 100056583 MYPLXQOKAVQVOZ-KVVVAFMNSA-N 202.341 4.003 0 40 BIAB Cc1cc(C(=O)CC(C)(C)C)ccc1Cl 382687986 GVTJNZNVEKMEIC-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB C[C@H]1C[C@@H](C)C[C@H]([C@H](C)NCc2ccccc2)C1 521398311 GTQFWBBRMLLMNF-QSJFSLAZSA-N 245.410 4.237 0 40 BIAB O=C(Nc1ccccc1)c1cccc2ccccc12 83792 CIPHTOQKGSLCLV-UHFFFAOYSA-N 247.297 4.092 0 40 BIAB O=C(c1cccc(Cl)c1)C1CCCCC1 2514405 UCXGEGZHQMRFHV-UHFFFAOYSA-N 222.715 4.103 0 40 BIAB in-vitro Cc1ccc(C(=O)C2CCCCC2)c(C)c1 2514409 KEAJJDPQXMGWQK-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB Cc1ccsc1-c1nc2ccccc2s1 8131745 JCYCMDHCPZAWMX-UHFFFAOYSA-N 231.345 4.333 0 40 BIAB CCC1(C)c2ccccc2Nc2ccccc21 38337751 ZICOGRWYQRIGEF-UHFFFAOYSA-N 223.319 4.460 0 40 BIAB CSc1cc(SC)cc(C(F)(F)F)c1 90413714 WQPKIUZCYBZCLO-UHFFFAOYSA-N 238.299 4.149 0 40 BIAB CCC(CC)COC(=O)CCC1CCCCC1 1696926 IIKCORASWDVHFR-UHFFFAOYSA-N 240.387 4.326 0 40 BIAB CCCCn1c(CC(C)C)nc2ccccc21 2713291 TVRXCNRCIAZPBM-UHFFFAOYSA-N 230.355 4.035 0 40 BIAB FC(F)(F)c1cccc(NC2CCCCC2)c1 19772294 WSBHTBQLKSLILD-UHFFFAOYSA-N 243.272 4.450 0 40 BIAB C/C=C\CC(C/C=C/C)c1ccncc1 31302593 ABNCIWHCOXTEEZ-CIIODKQPSA-N 201.313 4.098 0 40 BIAB CC(C)SCc1ccc(Br)cc1 42205697 XZSHURYYLLFBGI-UHFFFAOYSA-N 245.185 4.091 0 40 BIAB in-vitro CC(C)C(Sc1ccccc1)C(C)C 224245603 DBOXSQUBSAIJAG-UHFFFAOYSA-N 208.370 4.459 0 40 BIAB Cc1c(Cl)cccc1C(=O)CCCCCl 382702484 PQGACNFDRKOPKO-UHFFFAOYSA-N 245.149 4.240 0 40 BIAB CCCCCC(=O)Oc1ccc2ccccc2c1 2169369 RTDRPSPCMLAZQP-UHFFFAOYSA-N 242.318 4.326 0 40 BIAB CC(C)=CCC/C(C)=C\Cc1cc(O)ccc1O 31460630 ZSCRTFONTNMQBL-QPEQYQDCSA-N 246.350 4.333 0 40 BIAB CCOc1cccc(CNc2ccc(C)cc2)c1 33469308 YQSASWCAJKRQBV-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB Cc1ccc(C(=O)c2cc(Cl)ccc2C)cc1 95916550 NYCVYXWNZKGDMC-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CC(C)c1cccc(C(=O)Cc2ccccc2)c1 575358231 DBKHMRJTMOBSDW-UHFFFAOYSA-N 238.330 4.235 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=Cc1ccccc1 4017665 OIQXFRANQVWXJF-WMLDXEAASA-N 240.346 4.095 0 40 BIAB biogenic CCCCCCNC(=O)Nc1ccc(C)cc1C 16637996 RVZLWXSJKQARRQ-UHFFFAOYSA-N 248.370 4.005 0 40 BIAB Cc1cc(C)cc(-c2cccc(Cl)n2)c1 84025057 NXIPGYOOVOFLLE-UHFFFAOYSA-N 217.699 4.019 0 40 BIAB CCc1ccccc1C(=O)C1CCCCC1 95933843 GXZCQJFJGAHAPE-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(Cl)c(F)c1 233326618 FCZDSVWZWNCIKL-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CC(C)[C@H]1CC=C(C(=O)Nc2ccccc2)CC1 4416926 GMLMDGSGBXLZKA-ZDUSSCGKSA-N 243.350 4.008 0 40 BIAB CCCc1c(C)[nH]c2ccc(C)cc2c1=S 6493343 TXRABAHZSPNBQJ-UHFFFAOYSA-N 231.364 4.467 0 40 BIAB Cc1ccc([C@@H](O)[C@@H]2C=CCCCCC2)cc1 13409877 KKOFXMDIPJQVRI-ZBFHGGJFSA-N 230.351 4.165 0 40 BIAB biogenic CCc1ccc(NCc2ccccc2F)cc1 19955548 SSTWUCUWRUAVBR-UHFFFAOYSA-N 229.298 4.000 0 40 BIAB CCCCCCC(=O)c1cc(C)ccc1C 38325599 WJGWUCWDNFBQEA-UHFFFAOYSA-N 218.340 4.457 0 40 BIAB O=C(O)c1ccc2cc(-c3ccccc3)ccc2c1 44672411 BNMIGHLFXDYZGD-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB ClC1(Cl)C[C@H]1Cc1cccc(C2CC2)c1 76258 KLMAHWDEZDUWHP-GFCCVEGCSA-N 241.161 4.300 0 40 BIAB C[C@H](Nc1cccc(F)c1)c1cccs1 19920720 HKSRQZGKQKMXAH-VIFPVBQESA-N 221.300 4.060 0 40 BIAB CSc1ccc(-c2ccccc2)cc1 47212123 LXINKRZIJMGCDO-UHFFFAOYSA-N 200.306 4.076 0 40 BIAB C(/C=C/c1cccs1)=C\c1ccccc1 2669815 RIMBSRCIJXOICH-LUZURFALSA-N 212.317 4.475 0 40 BIAB CCCCC[C@@H](C)Oc1ccc(N)cc1Cl 8730324 VLHOUKUGOXYECR-SNVBAGLBSA-N 241.762 4.270 0 40 BIAB CCCC(CCC)Oc1ccc(Cl)cc1N 8730358 RPIWBWVPUOSZEF-UHFFFAOYSA-N 241.762 4.270 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccc(C)c1 167772526 MSEYQVSHFCHVDW-CYBMUJFWSA-N 218.340 4.394 0 40 BIAB Cc1cc(Cl)ccc1C(=O)CC(C)(C)C 382693012 JNAIFQPTSTVZHQ-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB C=C(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 390507593 XLAJEXHKOKKQMY-UHFFFAOYSA-N 248.631 4.118 0 40 BIAB Cc1ccccc1-c1ccc(CNC(C)C)s1 34671051 MWKHXBIMPVVKRG-UHFFFAOYSA-N 245.391 4.222 0 40 BIAB in-vitro CCC[C@@H](C)C(=O)c1ccc(N(CC)CC)cc1 575358001 AAUPRHRLHHEBJX-CYBMUJFWSA-N 247.382 4.152 0 40 BIAB CC(C)(C)c1cc(C(C)(C)C)c2onc(O)c2c1 1857794639 FLVOFMICOVGDSM-UHFFFAOYSA-N 247.338 4.128 0 40 BIAB CCCC1CCC(c2ccc(C(=O)O)cc2)CC1 2022905 VACLULPMEXHBMD-UHFFFAOYSA-N 246.350 4.459 0 40 BIAB Clc1ccc(NCc2ccsc2)cc1 4488472 SATIMQUVKUHHRT-UHFFFAOYSA-N 223.728 4.014 0 40 BIAB CCCCC1(O)c2ccccc2-c2ccccc21 32221792 MMPYXMNCSDWAGE-UHFFFAOYSA-N 238.330 4.093 0 40 BIAB CCC(CC)NCc1cc(Cl)cc(Cl)c1 37423285 OYIFNRSXPYRDFN-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB Cc1cc(C)c(-c2ccc(C)c(N)c2)c(C)c1 38069206 WRFWCQNKEFQKKL-UHFFFAOYSA-N 225.335 4.169 0 40 BIAB Cc1ccc2nc(Cl)c(C(F)F)cc2c1 575629264 OACGFWAWHIRACG-UHFFFAOYSA-N 227.641 4.134 0 40 BIAB CCC[C@H]1OC2(CCC(C)CC2)OC[C@@H]1CC 1670463 KNEXJUKDVBTYRE-RAFNIBEQSA-N 240.387 4.135 0 40 BIAB Oc1cccc(-c2ccc3ccccc3c2)c1 29056253 FQDQJXSIUCYJDC-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB in-vivo CC(C)CO[C@H](CC(C)C)c1ccc(N)cc1 72220308 KWEXQSHVAQXJBY-OAHLLOKOSA-N 235.371 4.029 0 40 BIAB FC(F)(CCc1ccccc1)c1ccccc1 77011747 AXLZISRMDBEUDI-UHFFFAOYSA-N 232.273 4.411 0 40 BIAB Fc1cc2ccc(C(F)(F)F)cc2c(Cl)n1 97446413 DQOLJQQCBFYBQB-UHFFFAOYSA-N 249.594 4.046 0 40 BIAB O[C@H]1C[C@H]2CCCC[C@H]2C[C@@H]1C1CCCCC1 104198060 PEYQURPOCQODNT-JJXSEGSLSA-N 236.399 4.144 0 40 BIAB [C-]#[N+]c1ccc(-c2ccc([N+]#[C-])cc2)cc1 104899829 SFCYOMWDNMIMEQ-UHFFFAOYSA-N 204.232 4.455 0 40 BIAB CCC(C)(C)C(=O)c1cccc(F)c1Cl 308834220 VPGUQXIWECHCSQ-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CC(=O)c1ccccc1/C=C/c1ccccc1 1000283 CVXNFZXOZQEBQD-VAWYXSNFSA-N 222.287 4.060 0 40 BIAB O=C(Cc1ccccc1)c1cccc2ccccc12 3844973 MIWBWVYSHZGCDQ-UHFFFAOYSA-N 246.309 4.265 0 40 BIAB biogenic CCC(=O)NC1CCCCCCCCCCC1 3957226 WYQNQDNIYYYTBT-UHFFFAOYSA-N 239.403 4.186 0 40 BIAB Fc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 20156688 LWFTYPIFIPLKMG-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CC[C@H](C)[C@@H](C)Nc1ccc(SC)cc1 21794008 LXLZUHOKIOLBRJ-WDEREUQCSA-N 223.385 4.255 0 40 BIAB CC(C)c1ccc(C(=O)c2ccccc2F)cc1 36819383 DTOWUTINRPLBND-UHFFFAOYSA-N 242.293 4.180 0 40 BIAB CCC(CC)C(=O)c1ccc(Cl)c(C)c1 229216720 CNVBJZMBFHZILF-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Cc1cc(C)cc(CSc2nc(C)cs2)c1 47823226 DLTUBGLFICNCOE-UHFFFAOYSA-N 249.404 4.361 0 40 BIAB Cc1cc(O)ccc1NCC1CCCCCC1 89065081 VJGPFCZRKYOYJP-UHFFFAOYSA-N 233.355 4.083 0 40 BIAB CCCCc1ccc([C@](C)(O)CCC)cc1 95739022 FRAFDTANMMNOKI-OAHLLOKOSA-N 220.356 4.037 0 40 BIAB CCc1nccc2c(Cl)cc(Cl)cc12 1535642551 OFLUKPYNOVNRBB-UHFFFAOYSA-N 226.106 4.104 0 40 BIAB Cc1ccc(-c2oncc2-c2ccccc2)cc1 387779 JLRNBINXIZENAO-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB C[C@H](O)c1cc(C(C)(C)C)cc2c1CCC2(C)C 2290964 OCTKYYGGDRLTPB-NSHDSACASA-N 246.394 4.261 0 40 BIAB C/C=C/C=C/C(=O)OC/C=C(\C)CCC=C(C)C 4567053 XEVVGWKLMQRRPZ-UAAUQNKISA-N 248.366 4.355 0 40 BIAB ClC(Cl)(Cl)[C@@H]1CC[C@@H]2CCC[C@H]21 104050583 ALVRJPFFWYTSIS-XLPZGREQSA-N 227.562 4.183 0 40 BIAB c1ccc(-n2c3c(c4ccccc42)CCC3)cc1 1021779 JZQZATJZVUWISV-UHFFFAOYSA-N 233.314 4.119 0 40 BIAB Cc1ccc(OC/C=C/c2ccccc2)cc1 1556267 XUFCFCRCYPEQDF-VMPITWQZSA-N 224.303 4.087 0 40 BIAB C(=C/c1ccccc1)\CNC1CCCCCC1 16450929 SMIJINSOASOJSU-DHZHZOJOSA-N 229.367 4.012 0 40 BIAB Cc1ccc(Sc2cc(C)cc(C)c2N)cc1 223779133 NCCUMQDYNLCBFU-UHFFFAOYSA-N 243.375 4.345 0 40 BIAB CCC[C@H](OC(=O)CC)c1ccc(Cl)cc1 5560820 IUDSOPQUQXCOGA-LBPRGKRZSA-N 240.730 4.134 0 40 BIAB CCCCC(=O)c1ccc(CCCC)cc1 36159763 PJAUURZZWGCIIG-UHFFFAOYSA-N 218.340 4.402 0 40 BIAB Clc1ccc2ccccc2c1Br 71256772 NDXQDKJSFNZMJK-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB CCCCCC(=O)c1cc(Cl)ccc1C 95916601 HKDZUNZVBDNFLE-UHFFFAOYSA-N 224.731 4.411 0 40 BIAB Cc1ccc(Cl)cc1NC[C@@H]1CC[C@H]1C 256051263 ILONYZBMWRLLEA-KOLCDFICSA-N 223.747 4.106 0 40 BIAB CC[C@@H](C)C(=O)c1cc(C)c(Cl)c(C)c1 382703603 QPEXQBQGESYAEN-MRVPVSSYSA-N 224.731 4.186 0 40 BIAB CCCC(CCC)C(=O)Nc1ccccc1C 8714265 SADLGVPJJBVJCT-UHFFFAOYSA-N 233.355 4.150 0 40 BIAB c1ccc2c(c1)CCc1c-2oc2ccccc12 138902691 QZSIVUHQPIWNED-UHFFFAOYSA-N 220.271 4.198 0 40 BIAB CCCCCC(=O)Nc1ccc2ccccc2c1 2181315 ARKRUZMYMZTIKI-UHFFFAOYSA-N 241.334 4.359 0 40 BIAB biogenic O=C(c1ccc(F)cc1Cl)C1CCCCC1 2514422 LCJAULSUTIFVSH-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB Cc1cccc(C(C)C)c1NC(=O)C1CCCC1 3592085 GHQARWMZPREJML-UHFFFAOYSA-N 245.366 4.247 0 40 BIAB Brc1ccccc1-c1ccsc1 4299213 AJIVFWXOCKNDAY-UHFFFAOYSA-N 239.137 4.178 0 40 BIAB Cc1ccc(-c2cc(C)c3ccccc3n2)o1 7718847 XVQDTVZYQKIXHD-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB C[C@H](N)c1ccccc1-c1ccc(Cl)cc1 38069957 SLHJBVKZPIIYPO-JTQLQIEISA-N 231.726 4.027 0 40 BIAB in-vitro c1ccc2c(c1)CCC1=C2CCc2ccccc21 85562304 NYZDIQPEOJSBLZ-UHFFFAOYSA-N 232.326 4.490 0 40 BIAB CSc1ccc(SC(F)(F)F)cc1 95740330 PKYYFRFNTTXQHC-UHFFFAOYSA-N 224.272 4.020 0 40 BIAB Oc1ccc2occ(-c3ccc(Cl)cc3)c2c1 96224061 DLAYGSXBOGEOOF-UHFFFAOYSA-N 244.677 4.459 0 40 BIAB Cc1cccc(-c2nc3ccccc3s2)c1 506694 WPKWWUOUYBJTGE-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB in-vitro Fc1ccc2nc(-c3ccccc3F)sc2c1 45920098 JRINWLQLIWQCAS-UHFFFAOYSA-N 247.269 4.242 0 40 BIAB FC(F)(F)c1ccc(Cc2ccccc2)cc1 71261645 CBGATXAZTATZRF-UHFFFAOYSA-N 236.236 4.296 0 40 BIAB CCCCC(=O)OC/C=C(\C)CCC=C(C)C 2569299 CVSWGLSBJFKWMW-SDNWHVSQSA-N 238.371 4.413 0 40 BIAB CC1=Nc2cc(C(F)(F)F)ccc2C1(C)C 5232454 GTPAPXQKEDMCIM-UHFFFAOYSA-N 227.229 4.089 0 40 BIAB Cc1ccc([C@H](O)c2cccc(Cl)c2)cc1C 40241697 BHHHQWCGTKLRPP-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CCCCN[C@@H](C)c1ccc(O[C@H](C)CC)cc1 66181898 ZDYKFYCFYGRERS-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB CC[C@H](C)Oc1c(Cl)ccc2cccnc12 225389357 PGKHHISOMZOVBH-VIFPVBQESA-N 235.714 4.066 0 40 BIAB COc1ccc2ccc(OC(C)(C)C)cc2c1 2362804895 PGSYELFQSIESLS-UHFFFAOYSA-N 230.307 4.026 0 40 BIAB Cc1cccc(C)c1C(=O)C1CCCCC1 2514410 UZTFYRZZWCIVSC-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB CC[C@@H](C)c1cc(C(C)(C)C)ccc1O 2556750 JKFZLMPBXBMSPD-SNVBAGLBSA-N 206.329 4.203 0 40 BIAB in-vitro Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1 2559793 RYAQAOLNUHTJAJ-UHFFFAOYSA-N 207.337 4.464 0 40 BIAB Cc1ccc([C@@H](C)NC2CCCCC2)s1 19879188 GYXQCAHQQILOBE-LLVKDONJSA-N 223.385 4.040 0 40 BIAB O[C@H](c1ccc(F)c(Cl)c1)C1CCCCC1 62791946 ARVWPBDVVDBZKO-ZDUSSCGKSA-N 242.721 4.093 0 40 BIAB Clc1cccc(-c2cc(-c3ccco3)on2)c1 216697744 VICOOPPTBHTVQI-UHFFFAOYSA-N 245.665 4.255 0 40 BIAB CC(=O)c1ccc(CCCC2CCCC2)cc1 1697871 PCLVBIPPFLSAJR-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB Fc1ccccc1-c1nc2c(Cl)cccc2[nH]1 20156650 XVNSRYWQXDSHPY-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB c1ccc([C@@H]2CCc3[nH]c4ccccc4c3C2)cc1 35874865 VUSVQQBDPWCLNQ-CQSZACIVSA-N 247.341 4.440 0 40 BIAB biogenic C[C@@]1(c2ccccc2)C=Cc2ccccc21 68568806 XMOYMVWGEIECMM-INIZCTEOSA-N 206.288 4.019 0 40 BIAB Cc1cccc2sc(-c3ccccc3)nc12 39212519 LAUXSEHDCLXEPU-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB CCC(C)(C)C(=O)c1ccc(Cl)s1 54402082 FHVDTICLKKPIHE-UHFFFAOYSA-N 216.733 4.020 0 40 BIAB FC(F)(F)[C@@H]1C[C@H]1c1cccc(Cl)c1 98091171 FPLLSSUBYCLEBB-DTWKUNHWSA-N 220.621 4.006 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1ccc(C)cc1C 2057657 MLTKJVPYVDKLDA-CQSZACIVSA-N 247.382 4.458 0 40 BIAB CC(C)(C)CC(=O)c1ccc(C(F)(F)F)cc1 2514160 AQWNDPCLGNOSKF-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB CC[C@@H](C)NCc1ccc(-c2ccccc2)cc1 8326002 LOZIZVAUFWEWGC-CQSZACIVSA-N 239.362 4.242 0 40 BIAB c1ccc(S[C@@H]2CCCc3ccccc32)nc1 32931586 OIHJCNDKFAFROW-CQSZACIVSA-N 241.359 4.251 0 40 BIAB CCc1c(CC)c2cccn2c2ccccc12 35976150 VIWZIAKANJDFOG-UHFFFAOYSA-N 223.319 4.217 0 40 BIAB O=C(Nc1ccccc1)O[C@@H]1CC/C=C/CCC1 101043149 SRUBMSPCARYMFS-VSZDKKFSSA-N 245.322 4.124 0 40 BIAB COc1ccc2c3c(c(=S)oc2c1)CCCC3 11867375 OPDYEUNLLZLPBU-UHFFFAOYSA-N 246.331 4.050 0 40 BIAB Oc1ccc2ccccc2c1Cc1ccccc1 1727348 MWXRIKYCKQGVRD-UHFFFAOYSA-N 234.298 4.136 0 40 BIAB CCCCCC(=O)O[C@@H](C)CCCCC 2046099 PPQPRIGCIRJGJH-LBPRGKRZSA-N 214.349 4.079 0 40 BIAB CC(C)(C)c1ccc([C@@H]2CCCC[C@H]2O)cc1 4071946 MHRLTLNZXOWQOX-LSDHHAIUSA-N 232.367 4.003 0 40 BIAB CSc1ccsc1Nc1ccccc1 5393990 NCCWZBADSNBRNJ-UHFFFAOYSA-N 221.350 4.214 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(OC)cc1 36941974 MEUIGVIZYNSTCX-LBPRGKRZSA-N 234.339 4.094 0 40 BIAB CCOC(CC[C@@H](C)CC(C)(C)C)OCC 43503377 GPMMLQNQQNAQSC-GFCCVEGCSA-N 230.392 4.238 0 40 BIAB Fc1cc(Cl)cc(-c2cccc(S)c2)c1 95738975 PYTRTFRAWAIYAT-UHFFFAOYSA-N 238.714 4.435 0 40 BIAB CCCCC(=N)[C@](CC)(c1ccccc1)N(C)C 1686785 QOLTUJLLBNSSLN-INIZCTEOSA-N 246.398 4.063 0 40 BIAB CNc1c(Cl)c(Cl)cc(Cl)c1Cl 1734478 BZWKPFBBTRGILQ-UHFFFAOYSA-N 244.936 4.342 0 40 BIAB CCCCSCCSCCCC 6397831 XWSGNTUQOOIDKG-UHFFFAOYSA-N 206.420 4.053 0 40 BIAB CCCCC[C@H](C)N(N)[C@@H](C)CCCCC 19167500 LFAWSNLCLAWVDE-KBPBESRZSA-N 228.424 4.100 0 40 BIAB CC(C)(C)CNc1cccc(C(F)(F)F)c1 19737617 BAQHZTYHDQQGIR-UHFFFAOYSA-N 231.261 4.163 0 40 BIAB Cc1nc2ccccc2c(Cl)c1C(C)C 19958477 KPJBXWZOABNBLN-UHFFFAOYSA-N 219.715 4.320 0 40 BIAB in-vitro CC(C)Oc1ccccc1C(=O)CC(C)(C)C 149235792 GQEVCKMQJCUEGV-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB Cc1ccnc(Nc2cccc3c2CCCC3)c1 199720293 HRZKKHFRMMJPRE-UHFFFAOYSA-N 238.334 4.012 0 40 BIAB CCCCCC[C@](C)(CC)CCN(C)C 2036618 OXOUHJVTHJMKLS-AWEZNQCLSA-N 213.409 4.325 0 40 BIAB CCc1cc(C(=O)CC(C)C)ccc1Cl 95739490 GVJXBAJEHVECRZ-UHFFFAOYSA-N 224.731 4.131 0 40 BIAB COc1ccccc1/C1=C\CCCCCC1 104130221 XQKPIWPHBHSQEY-LCYFTJDESA-N 216.324 4.433 0 40 BIAB c1ccc(SCCCCNC2CCCC2)cc1 2191178 FSEKCPHVZIYIFF-UHFFFAOYSA-N 249.423 4.091 0 40 BIAB C(=C/c1ccc2ccccc2n1)\c1ccsc1 5127939 XYUNKJVCUWCFHM-FNORWQNLSA-N 237.327 4.467 0 40 BIAB CCc1ccc(-c2nc3ccccc3o2)cc1 6168894 PWDRABLQVUHYAE-UHFFFAOYSA-N 223.275 4.057 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(Cl)cc1F 229342482 HMVXCPUJNUMGBG-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB Fc1ccc2nc(Nc3ccccc3)sc2c1 4061299 LPCVVVLTUPKXIU-UHFFFAOYSA-N 244.294 4.179 0 40 BIAB O=C(O)c1cccc2c(-c3ccccc3)cccc12 71256871 ZZFBVPFKVSEWNH-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CC[C@H](C)N[C@@H](C)c1ccccc1OCC(C)C 225160200 BAUDCTWFOULCNY-KBPBESRZSA-N 249.398 4.171 0 40 BIAB CC[C@H](C)Sc1ccccc1Br 306927309 SYGXKOQKKSMDKS-QMMMGPOBSA-N 245.185 4.340 0 40 BIAB CCc1cc(C(=O)[C@H](Cl)CC)ccc1Cl 382714358 JELKUYDAJOOMSG-SNVBAGLBSA-N 245.149 4.103 0 40 BIAB CC(C)=CCC(C)(C)CNC1CCCCC1 2273373 WWBSEVNFESOZFY-UHFFFAOYSA-N 223.404 4.291 0 40 BIAB Cc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1 2486692 OSQBQMVEFWDRKO-UHFFFAOYSA-N 237.346 4.132 0 40 BIAB O=C(c1cccc(Cl)c1Cl)C1CCCC1 2514382 QFUMUKCHMKLPAE-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB CC1=CC[C@H]([C@@H]2OC[C@@H]3CC=C(C)[C@H]2C3)CC1 4026927 NFUGWSRCZPQFDC-QXSJWSMHSA-N 232.367 4.104 0 40 BIAB biogenic Cc1csc(Sc2ccc(Cl)cc2)n1 12739696 AUELIHUPWNBSEL-UHFFFAOYSA-N 241.768 4.256 0 40 BIAB NC1(c2ccc(-c3ccccc3)cc2)CCCC1 71548435 PODSZGFVXIEKEQ-UHFFFAOYSA-N 237.346 4.082 0 40 BIAB Cc1ccc(N)cc1Oc1ccc(Cl)cc1 85344198 CCOFNKUNVRWJRM-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Cc1ccc(S[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 104253777 GKSINZIJUQNPOG-BZPMIXESSA-N 218.365 4.276 0 40 BIAB CCCOc1ccc(/C=C/c2ccccc2)nc1 256050558 FNBANVSDHIZJLZ-CMDGGOBGSA-N 239.318 4.041 0 40 BIAB O=C(c1ccc(F)cc1F)C1CCCCCC1 53713784 BZVULKFSSYRSTI-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB CCc1ccc2oc(-c3ccccc3C)nc2c1 73639658 OCNJUIOMDJJTLY-UHFFFAOYSA-N 237.302 4.366 0 40 BIAB CCCCc1ccc(-c2ccccn2)cc1 90428886 ICLWPUMWHYNPFP-UHFFFAOYSA-N 211.308 4.091 0 40 BIAB CO[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C 253591726 HRGPYCVTDOECMG-RDUHTLEXSA-N 236.399 4.264 0 40 BIAB CC(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C 345601 UUFNFDXJKUYFJH-UHFFFAOYSA-N 247.382 4.240 0 40 BIAB CCOC(OCC)c1c(Cl)cccc1Cl 1623507 AJZKBWSOBBTKRY-UHFFFAOYSA-N 249.137 4.065 0 40 BIAB Cc1ccc(CCC(=O)c2ccccc2C)cc1 2516426 NPEUBUNZTJKBHR-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC(=O)c1ccc([C@H]2C[C@H]2c2ccccc2)cc1 6761660 RGLSLMAODDWWGI-DLBZAZTESA-N 236.314 4.160 0 40 BIAB O=C(Nc1ccccc1)O[C@@H]1CC=CCCCC1 18175809 BUMNXLQIAHTLSM-CQSZACIVSA-N 245.322 4.124 0 40 BIAB CC(C)N[C@@H](C)c1cccc(OC2CCCC2)c1 225163018 HVGOVBSNKFIVCD-ZDUSSCGKSA-N 247.382 4.067 0 40 BIAB CCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 334139388 QOZUCKRESJUVAW-NVNXTCNLSA-N 248.329 4.075 0 40 BIAB CCCCc1ccc(C(=O)[C@@H](Cl)CC)cc1 382674442 KIOYDEQFYVWDSD-ZDUSSCGKSA-N 238.758 4.229 0 40 BIAB CCCCCCc1ccc(C(=O)C2CC2)cc1 575357309 ALFAOYXVFDMNNJ-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB CCCCNc1ccccc1OCCCC 19738482 CIIMSKHNGXEMSO-UHFFFAOYSA-N 221.344 4.078 0 40 BIAB C[C@H](N[C@@H](C)c1ccc(F)cc1)c1ccccc1 19878327 VUKXJACOTHKDES-STQMWFEESA-N 243.325 4.238 0 40 BIAB ClN(C1CCCCC1)C1CCCCC1 39269907 FDBSRZMPVJHVAC-UHFFFAOYSA-N 215.768 4.108 0 40 BIAB CCSc1ccc(C(=O)C(CC)CC)cc1 58016746 WGLDCMGOWWSGMS-UHFFFAOYSA-N 236.380 4.418 0 40 BIAB Cc1ccc(-c2nc3cccc(C)c3o2)cc1C 73639591 KTKDKKKDQVYQGZ-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1ccc(C)c(OC(Cl)(Cl)Cl)c1 95215492 MZFRESWCGJHKMR-UHFFFAOYSA-N 239.529 4.010 0 40 BIAB CC(C)CC(C)(C)[C@](C)(O)c1cccc(F)c1 158091 WVHFVFPSAPKFIM-OAHLLOKOSA-N 238.346 4.106 0 40 BIAB CCC(CC)C(=O)O[C@@H]1CCCC[C@@H]1C(C)C 1583811 BCXOJVNKKKQSOK-ZIAGYGMSSA-N 240.387 4.181 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1ccccc1C 2057613 JYKAFSPZDYPNPY-CYBMUJFWSA-N 233.355 4.150 0 40 BIAB Cc1cc2nc(-c3ccccc3C)[nH]c2cc1C 31943794 FNFJHPDKEUBXRG-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB C[C@H]1[C@@H]2C[C@@H](C[C@H]2c2ccccc2O)C1(C)C 100770311 RJZHQMOKFMOSQY-IMIFBBOLSA-N 230.351 4.178 0 40 BIAB CC(C)c1c[nH]c2cc(Br)ccc12 258430122 GZMKASXCYXQRHM-UHFFFAOYSA-N 238.128 4.054 0 40 BIAB CCCCCC[C@@H](C)OC(=O)CCCC 1684892 QLUDFRTWDGSCRJ-GFCCVEGCSA-N 214.349 4.079 0 40 BIAB biogenic Cc1cccc(Nc2nc3ccccc3s2)c1 20284874 DUCLWWDKHUISQK-UHFFFAOYSA-N 240.331 4.348 0 40 BIAB Cc1cccc(C(=O)c2cc(Cl)ccc2F)c1 84574953 SULMEZZGJCFOJC-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB O=C(CCC1CCCC1)c1cc(F)cc(F)c1 165303176 ODBMGVKPKWLPQY-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB COc1ccc(Cl)c2scc(Cl)c12 228924379 JFZIRNIYFMIEGS-UHFFFAOYSA-N 233.119 4.217 0 40 BIAB Cc1cc(Cl)ccc1NC[C@H]1CC[C@@H]1C 256050721 GFZPHJUYKOIYKO-GXSJLCMTSA-N 223.747 4.106 0 40 BIAB CCCCCCNCc1c(F)cccc1Cl 2178097 IAUFVOKMWCLFLH-UHFFFAOYSA-N 243.753 4.149 0 40 BIAB Cc1cc2ccccc2cc1CN1CCCCC1 2227881 XFFWFHZKQYRQNR-UHFFFAOYSA-N 239.362 4.134 0 40 BIAB CSc1ccsc1N(C)c1ccccc1 5611323 GEJVWEDJAZIZHI-UHFFFAOYSA-N 235.377 4.238 0 40 BIAB CCCCC(=O)c1cccc(C(F)(F)F)c1 53763222 KBVQREWJMPESHT-UHFFFAOYSA-N 230.229 4.078 0 40 BIAB CCCCCc1ccc2onc(Cl)c2c1 1857794788 KICGDSVNQDCATJ-UHFFFAOYSA-N 223.703 4.214 0 40 BIAB CC(=O)c1c(C)sc(C)c1-c1ccccc1 480607 ZGXAPZMYLXKELG-UHFFFAOYSA-N 230.332 4.235 0 40 BIAB CCC(CC)Nc1cccc(SC)c1 19900586 ZIAZKGGAKFJUDE-UHFFFAOYSA-N 209.358 4.009 0 40 BIAB CC1(C)CCCC[C@@H]1C(F)(F)C(F)(F)F 64220333 ITLFPXOAYJVWJI-ZETCQYMHSA-N 230.220 4.400 0 40 BIAB Cc1ccc(C(F)(F)c2ccccc2)cc1C 72265627 MRMOJARJBMVIBG-UHFFFAOYSA-N 232.273 4.444 0 40 BIAB Cc1ccc([C@H](O)c2ccccc2C(C)C)s1 95727986 LYYYZRFAAZALRA-OAHLLOKOSA-N 246.375 4.262 0 40 BIAB Cc1ccc(Cl)c(C(=O)C(C)(C)CCl)c1 379927937 UUWCLSSLXRQLBH-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB CC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C 2566528 SOEPSVPGDRUGLS-UHFFFAOYSA-N 248.366 4.207 0 40 BIAB Fc1cccc(CSc2ccccc2)c1 6927606 LWWLUZKWDUKRET-UHFFFAOYSA-N 218.296 4.118 0 40 BIAB CC(C)[C@H](C)N[C@@H](C)c1ccc(Cl)cc1 21506910 VNLSLDIFZLYNTO-QWRGUYRKSA-N 225.763 4.035 0 40 BIAB COc1ccc(Nc2ccc(C)cc2C)c(C)c1 21992243 ICYDPYVGYFLVFS-UHFFFAOYSA-N 241.334 4.364 0 40 BIAB Cc1cc(Sc2ccccc2)cc(C)c1N 139043454 JBFMYGVVCUZAJE-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CCc1cc(C(=O)C(C)(C)C)ccc1Cl 308828578 SEXJVCGYCJRREU-UHFFFAOYSA-N 224.731 4.131 0 40 BIAB CC(C)c1cccc(C(=O)C2CCCC2)c1 382675857 PQOCLZFTVRFZTD-UHFFFAOYSA-N 216.324 4.183 0 40 BIAB Cc1ccc(CSc2ccc(N)cc2)c(C)c1 6626857 LGMRKVFZUDVPFF-UHFFFAOYSA-N 243.375 4.178 0 40 BIAB Fc1cccc2oc(-c3ccccc3)cc12 34546279 GZACZFRSOLDOFV-UHFFFAOYSA-N 212.223 4.239 0 40 BIAB c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1 407152 WOHXZRIXRLZSBI-UHFFFAOYSA-N 244.297 4.383 0 40 BIAB biogenic CSc1ccc(-c2cccc(F)c2F)cc1 1405428 ZQZPPHHBLZLAGC-UHFFFAOYSA-N 236.286 4.354 0 40 BIAB CCc1ccc(Nc2nc3ccccc3o2)cc1 32686273 KKIDKWUGBUWNPR-UHFFFAOYSA-N 238.290 4.134 0 40 BIAB in-vivo C[C@H](NC1CCCCC1)c1ccc(Cl)s1 35232561 IMWGOAJWIHFHJQ-VIFPVBQESA-N 243.803 4.385 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(OC)cc1 36941972 MEUIGVIZYNSTCX-GFCCVEGCSA-N 234.339 4.094 0 40 BIAB C1=C[C@@H]2CCC[C@@H](C=C1)C2c1ccccc1 101002593 JGLDFDBRZIAVTE-HUUCEWRRSA-N 210.320 4.313 0 40 BIAB FC(F)(F)CCCCCC(F)(F)F 169795115 ISMIYCUQQQLPBZ-UHFFFAOYSA-N 208.145 4.062 0 40 BIAB Oc1ccc2c(c1)Sc1cc(Cl)ccc1N2 504625231 XYVIDWXYLWNTJA-UHFFFAOYSA-N 249.722 4.254 0 40 BIAB in-vitro Cc1ncc(-c2cccc([C@H](C)C(F)F)c2)o1 854186310 XJOKEYMGORUETM-QMMMGPOBSA-N 237.249 4.019 0 40 BIAB CC(C)=C[C@H]1CCCC[C@@H]1NC1CCCCC1 2275475 ZKPJTWZLPBQWMW-ZBFHGGJFSA-N 235.415 4.434 0 40 BIAB CCC(C)(C)C(=O)c1ccc(Cl)cc1F 2514211 HXFVSVPUEDEXHZ-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCCO[C@@H](C)c1ccc(O)c2ccccc12 85391416 NYAJLGOTHJDFNJ-NSHDSACASA-N 230.307 4.033 0 40 BIAB CCCCCOc1ccc(C)cc1C(=O)CC 95739977 AGSKTNZWSABEQD-UHFFFAOYSA-N 234.339 4.157 0 40 BIAB Cc1ccc(CC(=N)Cc2ccc(C)cc2)cc1 169798051 TWOYZWWNMFQEJW-UHFFFAOYSA-N 237.346 4.108 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(C)cc1Cl 233272373 RORFFLKAESZKKF-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB CCCC[C@H](CC)COC(=O)[C@H](C)CCC 1768552 URLXXEYFQAJCPZ-OLZOCXBDSA-N 228.376 4.182 0 40 BIAB CCCCSc1nc2cc(C)c(C)cc2[nH]1 2072750 ATGQOUFKSQGANF-UHFFFAOYSA-N 234.368 4.072 0 40 BIAB CC(C)c1cc2ccccc2cc(C(C)C)c1=O 3847101 JBERDCLRLKCGIE-UHFFFAOYSA-N 240.346 4.447 0 40 BIAB biogenic Cc1ccc(NCc2ccc(F)cc2)c(C)c1 19877343 OKLMWIZFDHMEMW-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC(C)CC(=O)N[C@H](C)c1ccc(C(C)C)cc1 40159968 UHEKEANHIDPZFJ-CYBMUJFWSA-N 247.382 4.033 0 40 BIAB FC1(F)c2cccc3cccc(c23)C1(F)F 66383339 VHONCCUFZDSAGM-UHFFFAOYSA-N 226.172 4.037 0 40 BIAB Cc1cc(Cl)c(Br)c(Cl)c1 64219774 NLELAEOQIKWPNY-UHFFFAOYSA-N 239.927 4.064 0 40 BIAB O=C(CCC1CCCC1)c1c(F)cccc1F 165647982 FZCIYJVVMDFTEB-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB Fc1ccc(/C=C/c2nc3ccccc3o2)cc1 5705070 SXCDZRRNQFULCM-JXMROGBWSA-N 239.249 4.137 0 40 BIAB CC[C@@H](C)C(=O)c1cccc(C(F)(F)F)c1C 575360632 KHSDQFWVYSYTRY-MRVPVSSYSA-N 244.256 4.243 0 40 BIAB Cc1cc([C@@]2(O)CCCC[C@@H]2C)cc(C)c1C 1027405 ZTLWFAJSDPJAGV-XJKSGUPXSA-N 232.367 4.010 0 40 BIAB CCCCC(=O)OCC[C@@H](C)CCC=C(C)C 1850790 PFOJEJPZUVQHEH-AWEZNQCLSA-N 240.387 4.492 0 40 BIAB endogenous,in-man CCCCCCc1ccc(C(=O)CC)cc1 5418512 NRSLKKPSVPOIBM-UHFFFAOYSA-N 218.340 4.402 0 40 BIAB CCCO[C@@H](C)n1cccc1-c1ccccc1 5591289 DVRNIFZWILNUPY-ZDUSSCGKSA-N 229.323 4.100 0 40 BIAB C[C@H](NCc1ccccc1)C1CCCCCC1 34506233 FYVVNPUXKJHWQN-AWEZNQCLSA-N 231.383 4.135 0 40 BIAB CC(C)(C)c1ccc([C@H](O)c2ccsc2)cc1 40254288 AUPBYRNDDGALCJ-AWEZNQCLSA-N 246.375 4.127 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(Cl)c(F)c1 233272409 FCZDSVWZWNCIKL-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB Cc1ccccc1-c1cc(-c2ccccc2)[nH]n1 3848302 MBKXKNYVDJIIGU-UHFFFAOYSA-N 234.302 4.052 0 40 BIAB Cc1cc(-c2cccs2)nc2ccccc12 12929724 DGJMMOPOFFLFBC-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB CC[C@H](C)C(=O)c1ccc(F)c(C(F)(F)F)c1 169157206 SEYRGDLWUIBZSW-ZETCQYMHSA-N 248.219 4.073 0 40 BIAB CCc1ccc(-c2ccc(S)cc2)cc1 95728306 BCHGPNYORXLNRC-UHFFFAOYSA-N 214.333 4.205 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccccc1OCC(C)C 225160272 BAUDCTWFOULCNY-UONOGXRCSA-N 249.398 4.171 0 40 BIAB Cc1ccccc1-c1cc2ccccc2o1 39219266 GNTXQMPQHDATTO-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB Cc1csc(SCc2ccccc2C)n1 72099429 XMDGQKYQINFTQI-UHFFFAOYSA-N 235.377 4.052 0 40 BIAB CCCCC[C@H](CCC)COC(=O)CCC 2048604 XBJNEKPFIHOXGE-ZDUSSCGKSA-N 228.376 4.326 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1ccccc1CC 2057677 DCQMCRXJIOWOFU-AWEZNQCLSA-N 247.382 4.404 0 40 BIAB Clc1ccc2c(NC3CCCC3)ccnc2c1 20009100 ZVSVCLNPECDDKD-UHFFFAOYSA-N 246.741 4.243 0 40 BIAB Clc1ccc2c(Cl)csc2c1 59190181 YCXIPBPOPPOABP-UHFFFAOYSA-N 203.093 4.208 0 40 BIAB CC(F)(F)c1ccc(Cl)c(C(F)(F)F)c1 66330524 XXRFAXKQLBZEOB-UHFFFAOYSA-N 244.590 4.471 0 40 BIAB O=C(CCC1CCCC1)c1cccc(F)c1F 165711480 RRTMBESNXCREGI-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB CC1=CC[C@@H](C(C)(C)c2ccc(O)cc2)CC1 5022696 SEBWBEOHONFRHT-CYBMUJFWSA-N 230.351 4.416 0 40 BIAB CC1(C2=NO[C@H](c3ccccc3)C2)CCCCC1 5302999 OMRKIXUIRDJQTA-AWEZNQCLSA-N 243.350 4.474 0 40 BIAB Cc1ccc(Cl)cc1C(=O)CCCCCl 382695032 KHNGFWFZQPVLOO-UHFFFAOYSA-N 245.149 4.240 0 40 BIAB CSc1ccc(CNc2ccc(F)cc2)cc1 360531 WXPYBGTYDKSXMQ-UHFFFAOYSA-N 247.338 4.160 0 40 BIAB Clc1cccc(CNC2CCCC2)c1Cl 9850767 SQZSMMNAFPVLQS-UHFFFAOYSA-N 244.165 4.026 0 40 BIAB CCC(=O)c1cc(Cl)cc(Cl)c1Cl 307292442 BOMCCLSSGLKVSU-UHFFFAOYSA-N 237.513 4.240 0 40 BIAB CCc1cc(C(=O)[C@@H](C)CC)ccc1Cl 394690507 NNKFPYPXUFKSQQ-VIFPVBQESA-N 224.731 4.131 0 40 BIAB CSc1ccc(C(=O)C2CCCCC2)cc1 2514402 NDPAQSZECOHMLB-UHFFFAOYSA-N 234.364 4.172 0 40 BIAB CC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 3199371 WZSMQEXDKGEYOW-UHFFFAOYSA-N 232.367 4.484 0 40 BIAB Clc1ccc(Cn2ccc3ccccc32)cc1 581751 XWHLRMOIAGSFJN-UHFFFAOYSA-N 241.721 4.343 0 40 BIAB CCc1cc2cc(C)cc(C)c2nc1Cl 1360951 INQIOVBUHXYDQE-UHFFFAOYSA-N 219.715 4.067 0 40 BIAB c1ccc(-c2cnc(C3CCCCC3)o2)cc1 1580728 FAYWCJSYKSOODM-UHFFFAOYSA-N 227.307 4.389 0 40 BIAB CC[C@H](C)Oc1ccccc1[C@@H](C)NCC(C)C 225159532 KAQOLNJUJXJJMK-UONOGXRCSA-N 249.398 4.171 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(C(C)C)c1 382675214 NIGMARJPEXQJRL-LBPRGKRZSA-N 218.340 4.429 0 40 BIAB Brc1ccc(-c2ccsc2)cc1 4299215 RBDBKVLYNRHNAF-UHFFFAOYSA-N 239.137 4.178 0 40 BIAB Cc1ccc(CSc2ccc(F)cc2)cc1 5682854 FHWGCVQMPZDTBX-UHFFFAOYSA-N 232.323 4.426 0 40 BIAB C[C@H]1Sc2ssc(=S)c2S1 5920112 JBMJUOWOTAHBHM-UWTATZPHSA-N 224.422 4.083 0 40 BIAB Cc1ccc([C@@H](O)c2cccc(C(C)C)c2)s1 95727983 YLVPLBGFIGUTAA-HNNXBMFYSA-N 246.375 4.262 0 40 BIAB Cc1ccccc1-c1cc2ccccc2[nH]1 1519022 SUNOPHTUNNAFGB-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB c1ccc(CCc2cccc3ccccc23)nc1 1706343 ROZJEZYMTFDHOV-UHFFFAOYSA-N 233.314 4.020 0 40 BIAB N[C@H](Cc1ccccc1)c1cccc2ccccc12 6580784 PXMQLPWDLKAKAK-GOSISDBHSA-N 247.341 4.082 0 40 BIAB Cc1ccc(C(C)C)c(Oc2ccccc2N)c1 14629161 UTLCUMHCNDDQQH-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCOC(CC[C@H](C)CC(C)(C)C)OCC 43503379 GPMMLQNQQNAQSC-LBPRGKRZSA-N 230.392 4.238 0 40 BIAB CCC(CC)C(=O)c1cccc(C(F)(F)F)c1 94676228 GWGBZANQKDXWTR-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB O[C@H](CCc1ccc(Cl)cc1)c1ccccc1 1711967 UTHFKEGAABJFEP-OAHLLOKOSA-N 246.737 4.006 0 40 BIAB CCC(C)(C)C(=O)Nc1ccc(C)c(Cl)c1 5501269 QMXAIYJGHMKBLB-UHFFFAOYSA-N 239.746 4.023 0 40 BIAB Cc1ccc2[nH]c3c(c2c1)CCCCCC3 83728817 MLDOPYRPDXZNNY-UHFFFAOYSA-N 213.324 4.135 0 40 BIAB CCCCCOc1cc(C)c(S)c(C)c1 95732581 JEHGSBAYOQFSKQ-UHFFFAOYSA-N 224.369 4.161 0 40 BIAB CCC(O)(CC)c1cc(Cl)cc(Cl)c1 95739378 JLIYYHOMNHSGIY-UHFFFAOYSA-N 233.138 4.001 0 40 BIAB CCCCC(=O)[C@H]1CCS[C@](C)(CC)C1 2372340 DWJUDPYNGIAEQK-WCQYABFASA-N 228.401 4.058 0 40 BIAB O=C(c1cc(Cl)cc(Cl)c1)C1CCCC1 2514386 HZJNZRAECDDIDI-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB C1=C(Oc2ccccc2)[C@H]2C[C@H]1[C@H]1CCC[C@H]21 100211163 NYMHXOYFUFISIS-RZFFKMDDSA-N 226.319 4.015 0 40 BIAB Cc1ncc(CC(C)C)c2c1[nH]c1ccccc12 214834213 OUQDNEIBANSSCT-UHFFFAOYSA-N 238.334 4.223 0 40 BIAB CC(C)c1ccc([C@@H]2CCCCC2=O)cc1 1724291 ALUSOLIOHPWGNL-AWEZNQCLSA-N 216.324 4.037 0 40 BIAB CC1=C[C@@H](C)[C@H](CNc2ccccc2)[C@H](C)C1 4718863 SMWWVQKQXJKMRK-FMKPAKJESA-N 229.367 4.337 0 40 BIAB CC(C)c1ccc2nccc(Cl)c2c1 35731093 WNRAZTIGOCUROC-UHFFFAOYSA-N 205.688 4.012 0 40 BIAB CC(C)=C/C=C\c1ccccc1Br 95611642 IFVIFRGGIPNGKY-YVMONPNESA-N 237.140 4.429 0 40 BIAB Cc1c(-c2ccccc2)n(C)c2ccccc12 980087 CINHHVCRUDHEHC-UHFFFAOYSA-N 221.303 4.154 0 40 BIAB biogenic CCCc1ccc(-c2cccc(C=O)c2)cc1 1258534 KCBAXUJWKGKCTG-UHFFFAOYSA-N 224.303 4.119 0 40 BIAB CCCO[C@H](C)n1cccc1-c1ccccc1 5591292 DVRNIFZWILNUPY-CYBMUJFWSA-N 229.323 4.100 0 40 BIAB CC(C)=CCC[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100193759 KWFJIXPIFLVMPM-VCNCWYJPSA-N 204.357 4.415 0 40 BIAB endogenous,in-man CCCOc1ccc(NCc2cccs2)cc1 19738170 KPEUMRKEXBPOPG-UHFFFAOYSA-N 247.363 4.149 0 40 BIAB CCN(Cc1ccccc1)C1CCCCCC1 95468348 PJMZDNXRJCVQOK-UHFFFAOYSA-N 231.383 4.231 0 40 BIAB C[C@H]1CC(C)(C)Nc2ccc(Cl)cc21 142813061 VCTLDFGBJHDENN-QMMMGPOBSA-N 209.720 4.038 0 40 BIAB CCC(C)(C)C(=O)c1ccccc1OC(C)C 229259487 CMGYYSYRWKKWNF-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB CCN(CC)c1ccc(C(=O)C(C)(C)CC)cc1 575358039 FLMRTDBBSSQOJB-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB Cc1ccc(NCc2ccc(F)cc2)cc1C 505984 MSSXTOMJXLBWCP-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB C1=NC2(CCCC2)Cc2c1ccc1ccccc21 1249303 OBCPXMJVXDYXOY-UHFFFAOYSA-N 235.330 4.128 0 40 BIAB Cc1cc2ccccc2n1Cc1cccc(F)c1 6255686 VQLHWTOUBRVJNJ-UHFFFAOYSA-N 239.293 4.137 0 40 BIAB Cc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1 70462750 GVQYNYHYZXAXRJ-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB c1ccc2c(c1)-c1ccccc1C2c1ccncc1 4289307 QZQYNZZUBLVQAM-UHFFFAOYSA-N 243.309 4.242 0 40 BIAB O[C@@H](c1ccc(Cl)cc1)C1CCCCCC1 53715855 CGMDSXAOEJXCEE-CQSZACIVSA-N 238.758 4.344 0 40 BIAB CCc1c(C)nc2c(C)cccc2c1Cl 291373 SXSVJLZUHFLSOJ-UHFFFAOYSA-N 219.715 4.067 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1cc(C)ccc1C 2754093 DTOICEAICUKOKO-AWEZNQCLSA-N 247.382 4.458 0 40 BIAB CO[C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C 96336267 XSHVEMOQIUUEQH-QUEVPRLRSA-N 236.399 4.264 0 40 BIAB CC(C)(C)P(c1ccc[cH-]1)C(C)(C)C 100167756 KCSFXHZGIGZLRW-UHFFFAOYSA-N 209.293 4.110 0 40 BIAB C[C@H]1[C@@H]2C[C@H](C[C@H]2c2ccccc2O)C1(C)C 100770307 RJZHQMOKFMOSQY-XCCSTKFXSA-N 230.351 4.178 0 40 BIAB FCc1cc2ccc(Cl)cc2nc1Cl 685936911 CJDAXGGPNPFHER-UHFFFAOYSA-N 230.069 4.011 0 40 BIAB CN(C)c1ccc(CSc2ccccc2)cc1 1574975 GKZRKLAIOOGLFV-UHFFFAOYSA-N 243.375 4.045 0 40 BIAB CC(C)(C)C(=O)c1cc(Cl)ccc1Cl 2514255 OAWOHVUIEWEWHN-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CCCCCCC(=O)N([C@@H](C)CC)[C@@H](C)CC 2772441 LEPQLARCLKOINL-KBPBESRZSA-N 241.419 4.382 0 40 BIAB CC1=C[C@@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@@H]2C 6201199 NNHYOOCXPLESAS-COEWEUQVSA-N 242.362 4.222 0 40 BIAB PCCC(c1ccccc1)c1ccccc1 71621728 FCLFUHQYTNETJP-UHFFFAOYSA-N 228.275 4.084 0 40 BIAB CCCC[P@](=O)(O)C[C@@H](C)CC(C)(C)C 627276257 SBKLSRKVNQCPKF-NSHDSACASA-N 234.320 4.129 0 40 BIAB Clc1ccc([C@H]2CC2(Cl)Cl)cc1 162177 YOTVMUGBFWLTAS-MRVPVSSYSA-N 221.514 4.001 0 40 BIAB C1=Nc2ccccc2/C1=C/c1cccs1 1736002 SAXUTZHDWGHXBA-CSKARUKUSA-N 211.289 4.005 0 40 BIAB CN(c1ccccc1)c1ccccc1-n1cccc1 3844227 RJZMQWCDEYYNFA-UHFFFAOYSA-N 248.329 4.245 0 40 BIAB biogenic CCCc1ccc(-c2ccc(F)cc2)cc1 59213746 ODVKGGNHRSKARU-UHFFFAOYSA-N 214.283 4.445 0 40 BIAB CCCCN1CCCC[C@H]1c1cccs1 72221659 WYACNTGGCJTKBT-LBPRGKRZSA-N 223.385 4.075 0 40 BIAB Cc1[nH]c2ccccc2c1[C@@H]1Cc2ccccc2N1 1676217 KYYMMFFMIYBQGE-INIZCTEOSA-N 248.329 4.186 0 40 BIAB CC[C@@H](c1ccccc1)N(C)Cc1ccccc1 95956806 YCZQOYRWCQKHEW-KRWDZBQOSA-N 239.362 4.270 0 40 BIAB CC[C@@H](C)Oc1c(Cl)ccc2cccnc12 225389314 PGKHHISOMZOVBH-SECBINFHSA-N 235.714 4.066 0 40 BIAB CC[C@H](C)C(=O)c1cccc(F)c1C(F)(F)F 575360587 JHAPZKUDYJWDEK-ZETCQYMHSA-N 248.219 4.073 0 40 BIAB CC(C)c1cc(C(C)C)c(N)c(C(C)C)c1N 1646586 UCUPHRPMBXOFAU-UHFFFAOYSA-N 234.387 4.221 0 40 BIAB CC1(C)CCSC(/C=C/c2ccccc2)=N1 1761602 JNTQZYJXSXRQBP-CMDGGOBGSA-N 231.364 4.014 0 40 BIAB O=C(c1ccc(Cl)cc1)C1CCCCC1 2565557 PTYKBHNDBXPYKO-UHFFFAOYSA-N 222.715 4.103 0 40 BIAB CCCC(CCC)C(=O)Nc1ccccc1CC 8714236 PQXZWVHEPSKYKC-UHFFFAOYSA-N 247.382 4.404 0 40 BIAB CCCCCCC(=O)c1cc(C)cc(C)c1 95916872 SQHGWLXPWAWTHE-UHFFFAOYSA-N 218.340 4.457 0 40 BIAB CC(C)(C)[C@@H]1CC(C(=O)O)C[C@H](C(C)(C)C)C1 360332 SDBIAEILEIYIMG-YOGCLGLASA-N 240.387 4.196 0 40 BIAB CCCCC[C@H](CC)c1ccc(O)cc1 5820990 RVKRSEBIQIUEBD-LBPRGKRZSA-N 206.329 4.466 0 40 BIAB Clc1ccc(NCc2ccco2)cc1Cl 19737727 GEIYJLOHUNFXGV-UHFFFAOYSA-N 242.105 4.199 0 40 BIAB CC[C@H](C)SCC(=O)c1ccccc1Cl 35182574 IHRSVRSPNUTHOK-VIFPVBQESA-N 242.771 4.054 0 40 BIAB Cc1ccc(OC/C=C\c2ccccc2)cc1 4900511 XUFCFCRCYPEQDF-YVMONPNESA-N 224.303 4.087 0 40 BIAB CCCc1sc(C)nc1-c1ccccc1 32131489 DOSPYQJLGGLGIN-UHFFFAOYSA-N 217.337 4.071 0 40 BIAB CCCCc1ccc(C(=O)CCC)cc1 36157584 HNKQWTXHJLPORR-UHFFFAOYSA-N 204.313 4.012 0 40 BIAB O=C(c1c[nH]c2cc(Cl)ccc12)C1CCCC1 36947566 HQBBOEYVQWIDDJ-UHFFFAOYSA-N 247.725 4.194 0 40 BIAB Fc1cc(Cl)c(C(F)(F)F)cc1Cl 49952243 DXXZFKXKWLVECJ-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(OC(C)(C)C)cc1 575357851 WULIPRFWPBNHAG-GFCCVEGCSA-N 248.366 4.483 0 40 BIAB CCCCc1ccc(NC(=O)CC(C)C)cc1 2065084 QFHRERQUJXHXNQ-UHFFFAOYSA-N 233.355 4.014 0 40 BIAB CC[C@@H](C)C(=O)c1ccc2cc(OC)ccc2c1 49955633 LUGUWKYVZYNSOJ-LLVKDONJSA-N 242.318 4.077 0 40 BIAB c1cc([C@@H]2CCCN2)ccc1C1CCCCC1 57953383 CDDKGFWIDDKMTE-INIZCTEOSA-N 229.367 4.159 0 40 BIAB Cc1c(Cl)cccc1C(=O)CC(C)(C)C 382699941 NLRMJRKFURPNRJ-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CC(C)c1cccc(C(=O)Cc2cccs2)c1 575358640 XFRFMPUXQKDOIF-UHFFFAOYSA-N 244.359 4.297 0 40 BIAB Cc1cccc(C(=O)CCC2CCCC2)c1C 165231164 ICOIXFSWDFWSIX-UHFFFAOYSA-N 230.351 4.457 0 40 BIAB Cc1ccc(-c2ccc(CNC(C)C)s2)cc1 34670530 GSAXDTOPJUDVRD-UHFFFAOYSA-N 245.391 4.222 0 40 BIAB in-vitro CC(=O)c1ccc(SCCC(C)C)cc1 58018244 IMOLCQQKUIADLI-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB Fc1ccc(C(F)(F)F)c2c(Cl)ccnc12 102006442 FFBIOGSRWFJKJI-UHFFFAOYSA-N 249.594 4.046 0 40 BIAB CC[C@H]1c2ccccc2-c2ccc(C(C)=O)cc21 3132958 WDGCHFHRNUPSPU-ZDUSSCGKSA-N 236.314 4.412 0 40 BIAB CCCCCCNCc1ccc(SC)cc1 7261042 CTIWCDJIFKHICJ-UHFFFAOYSA-N 237.412 4.078 0 40 BIAB Cc1ccccc1C(=O)c1ccc(C(C)C)cc1 37409574 PKLYRFUSBJGAQL-UHFFFAOYSA-N 238.330 4.349 0 40 BIAB Fc1cccc(CSc2cccc(F)c2)c1 95733230 WLDHCPMGEHMVKR-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB c1ccc2c(c1)Nc1ccccc1[C@@H]1C[C@@H]21 1566277 FGIQVRDFRKFMLB-STQMWFEESA-N 207.276 4.015 0 40 BIAB C(=C/c1ccc2ccccc2n1)\c1ccccc1 3953247 RLGKSXCGHMXELQ-ZRDIBKRKSA-N 231.298 4.405 0 40 BIAB in-vitro CCC(C)(C)NCc1cccc(Cl)c1Cl 13718186 CWNDMJLQOCTIQO-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB Fc1cccc(SCc2ccccc2F)c1 95733252 RKCXYXBIKALESH-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Nc1cccc(-c2ccc3ccccc3c2)c1 2529019 RIAOTGZLDZOVGE-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CC[C@H](C)C(=O)Oc1cc(C)ccc1C(C)C 5924540 NBUBCJBQVQEAAC-LBPRGKRZSA-N 234.339 4.070 0 40 BIAB biogenic CC(C)c1ccccc1NC(=O)[C@H]1CC=CCC1 14909620 NXUCGESJMYRUMP-ZDUSSCGKSA-N 243.350 4.105 0 40 BIAB C=Cc1ccc(SC2CCCCC2)nc1 72225731 XXCMYBMSTNRODC-UHFFFAOYSA-N 219.353 4.149 0 40 BIAB CC[C@H]1CCc2[nH]c3c(Cl)cccc3c2C1 83728865 NLUXIIMMMLHNGZ-VIFPVBQESA-N 233.742 4.336 0 40 BIAB FC(F)(F)c1coc2cc(Cl)ccc12 95629922 MYGDDELQCZSGID-UHFFFAOYSA-N 220.577 4.105 0 40 BIAB CCC1(CC)c2ccccc2-c2ccc(N)cc21 205347034 OIJDTBQREORPJN-UHFFFAOYSA-N 237.346 4.355 0 40 BIAB Cc1ccc([C@@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)c(O)c1 100769616 GAFLGZGJEOWWEJ-NEBZKDRISA-N 244.378 4.486 0 40 BIAB biogenic CCN(Cc1ccc(Cl)cc1)c1ccccc1 165444263 FZCCLBDHCWDHNE-UHFFFAOYSA-N 245.753 4.367 0 40 BIAB CC[C@H](C)N[C@@H](C)c1ccccc1O[C@H](C)CC 260572330 NWYCVQYCPIWDNB-MJBXVCDLSA-N 249.398 4.313 0 40 BIAB Cc1c(Cl)cccc1C(=O)c1cccc(F)c1 95916340 VOPAIXZAZIJLHF-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCC(CC)C(=O)c1ccc(C)c(Cl)c1 229218272 JIJQBJXBGFBPGK-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(C(C)C)c1 382675213 NIGMARJPEXQJRL-GFCCVEGCSA-N 218.340 4.429 0 40 BIAB CC(C)OC(=O)CCC[C@H](C)C1CCCCC1 1696924 KRAPNYBNAQDAOU-ZDUSSCGKSA-N 240.387 4.325 0 40 BIAB O=C(CCc1ccc(Cl)cc1)C1CCCC1 2517313 JAZWZVIWCSORLF-UHFFFAOYSA-N 236.742 4.032 0 40 BIAB CC(C)Oc1cccc(C(=O)CC(C)(C)C)c1 94834386 CDYPHOAEHPFAEI-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB Cc1ccc(N)cc1-c1cccc2ccccc12 104056706 CESWIGJNQDHPMR-UHFFFAOYSA-N 233.314 4.397 0 40 BIAB CCCn1c(-c2cccs2)nc2ccccc21 109250 KVWROADNCYIZDV-UHFFFAOYSA-N 242.347 4.175 0 40 BIAB Fc1cccc(-c2ccc(Cl)cc2)c1F 1405426 SAYGSSNMVRBECO-UHFFFAOYSA-N 224.637 4.285 0 40 BIAB CCCCCOC(=O)c1ccc(C(C)C)cc1 1570925 LHPAFLZJGLAMFD-UHFFFAOYSA-N 234.339 4.157 0 40 BIAB CC(C)(c1ccc(O)cc1)c1ccc(Cl)cc1 2391986 DZFKBLCZKBTIAU-UHFFFAOYSA-N 246.737 4.372 0 40 BIAB C[C@]1(CO)CCC[C@]2(C)C3=C(CCCC3)CC[C@H]12 5004481 FRRWKLFACRBDGO-BRWVUGGUSA-N 248.410 4.456 0 40 BIAB CC(C)CN[C@@H](C)c1ccc(OCC(C)C)cc1 20547055 HONDBVPQFINYPK-AWEZNQCLSA-N 249.398 4.028 0 40 BIAB Cc1nc(-c2ccccc2)oc1-c1ccccc1 1712382 IMBZIEUTNYFSHV-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB Clc1ccc(C2=NO[C@@H]3CCCCC[C@@H]23)cc1 3849390 DVZFAPMNLBLVRC-CHWSQXEVSA-N 249.741 4.023 0 40 BIAB biogenic Cc1cc(N)ccc1Oc1cccc(Cl)c1 14630521 PCNFERMUXNNRSL-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC(C)[C@@H](C)Nc1ccnc2cc(Cl)ccc12 20298721 ZSBVDOWKCDSPBL-SNVBAGLBSA-N 248.757 4.345 0 40 BIAB in-vitro Cc1ccc(-c2ccccc2)cc1Br 90413438 BVTFEWBUBJTNHZ-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB Cc1cc(C)c(O)c(C2(C)CCCCC2)c1 2041277 MXSKJYLPNPYQHH-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB C[C@@H]1CC2(CCCCCC2)NCc2ccccc21 3882472 SCTQGWGHNXRRAS-CQSZACIVSA-N 243.394 4.376 0 40 BIAB biogenic Cc1ccc(F)cc1C(=O)c1cccc(Cl)c1 52138443 SRDTZCGMPWQMMN-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCc1cccc(C(=O)C2CCCCC2)c1 167989985 VIMCEWLUCWYUMN-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB CC(C)(C)OC(=O)Nc1ccsc1C(F)F 575629430 WVNYZPACEYZZPJ-UHFFFAOYSA-N 249.282 4.033 0 40 BIAB Clc1ccc([C@H]2CCCCCN2)cc1Cl 3735017 GCJBQLBLGXVIAK-GFCCVEGCSA-N 244.165 4.198 0 40 BIAB CCCC[C@H](CC)COc1ccccc1C=O 20517179 MNTJRIYRCNEAPV-ZDUSSCGKSA-N 234.339 4.094 0 40 BIAB O=C(O)CCCC[C@@H]1CCC[C@@H]2CCCC[C@@H]21 299803464 RLAVNPUUZIACES-MJBXVCDLSA-N 238.371 4.238 0 40 BIAB CCN(CC)c1ccc(-c2ccccc2)cc1 1693353 SKIRVNHOMHVGJO-UHFFFAOYSA-N 225.335 4.200 0 40 BIAB CC(C)CCN(CCC(C)C)[C@H]1C=CCCC1 5453553 YDRUFCDYIGHFFY-INIZCTEOSA-N 237.431 4.489 0 40 BIAB Cc1cccc(C(=O)c2cc(F)cc(Cl)c2)c1 95916192 YLCBKZZWTWEECZ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCC(CC)C(=O)c1cc(C)c(C)cc1C 168457299 FRSUHCXLKPAESQ-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB CC[C@@H](C)Oc1ccccc1[C@@H](C)NCC(C)C 225159495 KAQOLNJUJXJJMK-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB CC[C@H](C)N[C@@H](C)c1ccc(O[C@H](C)CC)cc1 260571958 FTOHQJDYBGJLKN-MJBXVCDLSA-N 249.398 4.313 0 40 BIAB C=Cc1ccc(C(=O)CCc2ccccc2)cc1 575359010 OAAPKGXCZLSXKX-UHFFFAOYSA-N 236.314 4.145 0 40 BIAB c1ccc2c(CN3CCCCCC3)cccc2c1 14194670 QNDZWZMLBSQXIX-UHFFFAOYSA-N 239.362 4.216 0 40 BIAB C[C@@H]1CC=C2C=C(Cl)C=C[C@@]2(C)[C@@H]1C 90483510 PTTIUGBTIBUEMF-BREBYQMCSA-N 208.732 4.288 0 40 BIAB CCCCCc1ccc(C(=O)CCC)cc1 223428510 XIQVJDZQMRQKHZ-UHFFFAOYSA-N 218.340 4.402 0 40 BIAB CC[C@H](C)NCc1ccc(-c2ccccc2)cc1 8326754 LOZIZVAUFWEWGC-AWEZNQCLSA-N 239.362 4.242 0 40 BIAB Cc1ccc([C@@H](O)c2ccc(Cl)cc2)c(C)c1 42352036 CATDEBPBPNUVOY-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB c1ccc(NCc2cccc3ccccc23)cc1 1043386 OPBAOMCCUSNABO-UHFFFAOYSA-N 233.314 4.452 0 40 BIAB COc1ccc(C(C)(C)c2ccccc2)cc1 1685900 QFRZPXZJXKYCIW-UHFFFAOYSA-N 226.319 4.021 0 40 BIAB CCCC[C@@H](CC)CNC(=O)Nc1ccccc1 3071616 HMIODTNWXCQHCF-CYBMUJFWSA-N 248.370 4.025 0 40 BIAB CO[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C 253591721 HRGPYCVTDOECMG-ABNPOPBRSA-N 236.399 4.264 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(OC(C)(C)C)cc1 575357852 WULIPRFWPBNHAG-LBPRGKRZSA-N 248.366 4.483 0 40 BIAB CCCC[C@@H](CC)OC(=O)c1cccc(C)c1 2046428 GMQQZPGPTGMTCR-CQSZACIVSA-N 234.339 4.121 0 40 BIAB CCCCc1ccc(NC(=O)CC(C)(C)C)cc1 2179131 LHRMJIAMEWRPOV-UHFFFAOYSA-N 247.382 4.404 0 40 BIAB CCCCCNCc1ccc(Cl)cc1Cl 7261313 JCMDHEQAKQDTBX-UHFFFAOYSA-N 246.181 4.273 0 40 BIAB CO[C@@H](C)c1cccc(NCc2ccsc2)c1 95428985 WBOMKCUPVSXGJC-NSHDSACASA-N 247.363 4.068 0 40 BIAB FCc1cc2c(Cl)cccc2nc1Cl 685936861 AWEOQXMDHYEUTG-UHFFFAOYSA-N 230.069 4.011 0 40 BIAB Cc1cc(Cl)c(Cl)c(C(F)(F)F)c1 2540237 DLESTTCLFWLCBX-UHFFFAOYSA-N 229.028 4.321 0 40 BIAB CCCCP(=O)(CCCC)N(CC)CC 2810082 CZKIEEUIXVRJPO-UHFFFAOYSA-N 233.336 4.207 0 40 BIAB CCc1ccc(C(=O)CCc2ccccc2)cc1 15205526 HEGQFJOJBBHKQY-UHFFFAOYSA-N 238.330 4.065 0 40 BIAB biogenic CCCOc1ccccc1CNc1ccccc1 33469450 AZOCQSQUJXVWMM-UHFFFAOYSA-N 241.334 4.088 0 40 BIAB CCCN[C@H](C)c1cccc(OC2CCCC2)c1 34822524 LFPIIPAZKNQOLP-CYBMUJFWSA-N 247.382 4.069 0 40 BIAB c1ccc2cc(NCC3CCCC3)ccc2c1 48732682 LQPJCTIONFNDGH-UHFFFAOYSA-N 225.335 4.442 0 40 BIAB Clc1ccc(C2=CSCCS2)cc1 1672025 WXUHLHBZAGARSN-UHFFFAOYSA-N 228.769 4.118 0 40 BIAB COc1ccsc1Nc1cccc(Cl)c1 5721262 WBPFZTBSJBDFSB-UHFFFAOYSA-N 239.727 4.154 0 40 BIAB CC1=Nc2ccccc2N=C2C[C@@H](C)CC(O)=C12 18222698 OWYBVSCMIYKEGQ-SECBINFHSA-N 240.306 4.107 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccccc1 36941617 HKVCSSWOJHLUQT-LBPRGKRZSA-N 204.313 4.086 0 40 BIAB Cc1c2c(c(C)c3c1[C@@H]1CC[C@@H]3O1)[C@@H]1CC[C@@H]2O1 101016362 RZIPUSJQIRJCFU-BJDJZHNGSA-N 242.318 4.116 0 40 BIAB CCCCN[C@H](C)c1cccc(OCC(C)C)c1 225163776 VIKRRBSENRUNFO-CQSZACIVSA-N 249.398 4.172 0 40 BIAB CSc1ccc2c(c1)[nH]c1ccccc12 242543508 KCWQYCUYCXHSBK-UHFFFAOYSA-N 213.305 4.043 0 40 BIAB C[C@H]1CC[C@@](C)(C(=O)c2ccccc2)C1(C)C 3845925 LJOUNTJHVBFYHE-LRDDRELGSA-N 230.351 4.332 0 40 BIAB biogenic Cc1ccc2nc(-c3cccc(Cl)c3)[nH]c2c1 5387311 MSUKFERSNAUONG-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB Cc1ccccc1C(=O)c1cc(Cl)ccc1F 95917169 VXHLCGRRZYFNTG-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB F[C@H](c1ccccc1)C(F)(F)c1ccccc1 96171857 DSSQFJAXTVBOCK-CYBMUJFWSA-N 236.236 4.489 0 40 BIAB CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@@H]1[C@@H]2C 105364061 NNHYOOCXPLESAS-POMUYXAESA-N 242.362 4.222 0 40 BIAB biogenic CCCC[C@H](CC)C(=O)c1ccccc1F 167933598 BVKDBXFFQUDCKD-NSHDSACASA-N 222.303 4.225 0 40 BIAB Cc1c(-c2ccccc2)[nH]c2ccccc12 1562178 KYAXCYQVBBQQHB-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB CCCCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5046076 LCJPVSLESAPYMK-MGPQQGTHSA-N 240.387 4.181 0 40 BIAB biogenic FC(F)c1cccc(Oc2ccccc2)c1 217073565 ZLNHPEUKXBABJW-UHFFFAOYSA-N 220.218 4.417 0 40 BIAB CC/C=C/C=C\CCCCCCOC(C)=O 4543843 LLRZUAWETKPZJO-DEQVHDEQSA-N 224.344 4.022 0 40 BIAB in-vitro CCC(C)(C)C(=O)Nc1ccc(C(C)C)cc1 5501283 SJHCXWJWFRBKNQ-UHFFFAOYSA-N 233.355 4.185 0 40 BIAB c1ccc2c(c1)CCC[C@@H]2NCC1CCCCC1 19994463 RTJGMJPNUAHVKE-KRWDZBQOSA-N 243.394 4.234 0 40 BIAB CC(F)(F)c1ccc(Cc2ccccc2)cc1 66330513 OFCSTHMABHFNFT-UHFFFAOYSA-N 232.273 4.389 0 40 BIAB CCCCN(CCCC)CCc1ccccc1 1632461 LEHSOUZQZPUDEC-UHFFFAOYSA-N 233.399 4.131 0 40 BIAB CCCCCC(=O)OCCC1CCCCC1 1874370 CEFRAJGVPLNXQF-UHFFFAOYSA-N 226.360 4.080 0 40 BIAB CC1(C)CC[C@@H](C(=O)Nc2ccccc2)C1(C)C 3845994 YIGPVNZCAUKVRG-ZDUSSCGKSA-N 245.366 4.088 0 40 BIAB biogenic CC(=O)c1cc2c(cc1C)C(C)(C)CC[C@@H]2C 4683424 IVCNLZBNXHUKOZ-JTQLQIEISA-N 230.351 4.373 0 40 BIAB CC1=C[C@H](C)[C@H](CNc2ccccc2)[C@H](C)C1 4718861 SMWWVQKQXJKMRK-LZWOXQAQSA-N 229.367 4.337 0 40 BIAB O=C(c1csc2ccccc12)C1CCCC1 36944929 QIQPVZVITJDODT-UHFFFAOYSA-N 230.332 4.274 0 40 BIAB CCC(F)(F)c1cccc(C(F)(F)F)c1F 66330585 ZCYKHGOKJJPQJC-UHFFFAOYSA-N 242.162 4.346 0 40 BIAB C=Cc1cnc(SC2CCCCC2)c(C)c1 72222804 ROPCCRNUPIMKTC-UHFFFAOYSA-N 233.380 4.458 0 40 BIAB Cc1ccccc1C(=O)c1c(F)cccc1Cl 95917157 CMBJXCSFUYTEEJ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC(C)(C)[C@@H]1CC(C(=O)O)C[C@@H](C(C)(C)C)C1 360335 SDBIAEILEIYIMG-VXGBXAGGSA-N 240.387 4.196 0 40 BIAB CCCCCC1(C)OCC(C)(CCC)CO1 1681902 LNIDCIVZQOJGJK-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB C[C@H]1CCCC[C@H]1CNC[C@@H]1CCCC[C@@H]1C 4777883 BJKMDPNFQQLFEU-VGWMRTNUSA-N 237.431 4.229 0 40 BIAB CC[C@@H](C(=O)O)c1cccc2c(C)ccc(C)c12 6003043 YWAXWSWHSPTJDZ-GFCCVEGCSA-N 242.318 4.035 0 40 BIAB CCCCCCC(=O)c1ccc(OCC)cc1 95916877 HFZHAAZGOUEFJR-UHFFFAOYSA-N 234.339 4.238 0 40 BIAB CCCC(=O)c1ccc(-c2ccccc2)c(F)c1 575242826 OHOYCOCCSABQFY-UHFFFAOYSA-N 242.293 4.476 0 40 BIAB CCCCP(=O)(CCC)CCCC 1756214 LTCLCSSQGUUTGC-UHFFFAOYSA-N 204.294 4.360 0 40 BIAB CCCCCC[C@@H](C)Oc1ccc(C)cc1N 8702574 BMIRPDQDKYFEIZ-CYBMUJFWSA-N 235.371 4.315 0 40 BIAB CC(C)c1ccccc1NC(=O)[C@@H]1CC=CCC1 14909621 NXUCGESJMYRUMP-CYBMUJFWSA-N 243.350 4.105 0 40 BIAB CCC(CC)C(=O)c1c(C)cc(C)cc1C 36940396 ZRXKOYDMBIBSFW-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB CCSc1ccc(Cl)c(CC)c1 95729753 VWLKUXIMOVXMEC-UHFFFAOYSA-N 200.734 4.014 0 40 BIAB Cc1cccc(C(=O)C2CCCCC2)c1Cl 167737565 IDMBTWWCHQXSLN-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB Cc1ccc(C2=NN=C3CCCC[C@H]3CC2)cc1 540738 FWSLTJIVGMNYCV-ZDUSSCGKSA-N 240.350 4.124 0 40 BIAB C1CCCCC2=NCC[C@@H](CCCC1)C2 5566848 QOZANFYSPRQUCK-CYBMUJFWSA-N 207.361 4.362 0 40 BIAB CCCC[C@H](CC)Oc1c(N)cccc1Cl 8730291 SQTHXQVCFGIRBJ-JTQLQIEISA-N 241.762 4.270 0 40 BIAB CC1=CCC[C@H](C)C=C[C@@H](C(C)(C)O)CC1 709941483 ZVZPKUXZGROCDB-KBPBESRZSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro Fc1cccc(Nc2nc3ccccc3s2)c1 20303612 SUJBFNFBFWRXNM-UHFFFAOYSA-N 244.294 4.179 0 40 BIAB CC(C)CCNCc1c(Cl)cccc1Cl 13717887 HAPMQZCQUYIELV-UHFFFAOYSA-N 246.181 4.129 0 40 BIAB CCC[C@@](C)(O)c1cc(Cl)cc(Cl)c1 95739307 NYXAKQPGKUWOOW-LLVKDONJSA-N 233.138 4.001 0 40 BIAB CCCCCC(=O)c1ccc(Cl)cc1C 95916485 DDFFJBHLTRFTEC-UHFFFAOYSA-N 224.731 4.411 0 40 BIAB CCCCCCC(=O)c1cc(C)cc(F)c1 95916987 JNYKPLHFYBDVHV-UHFFFAOYSA-N 222.303 4.287 0 40 BIAB Cc1ccc(S[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 104253773 GKSINZIJUQNPOG-YRGRVCCFSA-N 218.365 4.276 0 40 BIAB CC(C)N[C@H](C)c1ccccc1OC1CCCC1 225158646 FPVRKZTZXWVYBB-CYBMUJFWSA-N 247.382 4.067 0 40 BIAB CC1CC(CCCOCc2ccccc2)C1 242548260 LGFYAGGAOUXTCV-UHFFFAOYSA-N 218.340 4.030 0 40 BIAB CCCCCCOC(=O)OCCCCCC 32155810 OKQDSOXFNBWWJL-UHFFFAOYSA-N 230.348 4.300 0 40 BIAB Cc1cc2c(cc1C)[C@H]1[C@H]3c4ccccc4[C@H]2[C@@H]31 104253681 YTEILTGOYVJAMB-BDXSIMOUSA-N 232.326 4.260 0 40 BIAB CC1(C)CCc2[nH]c3c(Cl)cccc3c2C1 83728891 OQFPRYAHQNGOBS-UHFFFAOYSA-N 233.742 4.336 0 40 BIAB Fc1cccc2[nH]cc(C3CCCCC3)c12 96029505 SUVBINXIOACFLW-UHFFFAOYSA-N 217.287 4.355 0 40 BIAB CC1=CC(C)(C)Nc2c1ccc1c2CCCC1 228927001 IZIOBLHFTRNMEI-UHFFFAOYSA-N 227.351 4.173 0 40 BIAB FC(F)c1cc(Cl)c2ccc(Cl)cc2n1 242495124 FVPUHPDHRHPTEQ-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB Cc1cc(-c2ccc(F)cc2)nc2ccccc12 7847430 RIQFGXSMEPCXCI-UHFFFAOYSA-N 237.277 4.349 0 40 BIAB Clc1cc(Cl)cc(CNC2CCCC2)c1 37423283 AVPJOSOWOARGIA-UHFFFAOYSA-N 244.165 4.026 0 40 BIAB CCC[C@@H](C)C(=O)c1ccccc1C(F)(F)F 165443334 JFIIKCMKDIDJQV-SECBINFHSA-N 244.256 4.324 0 40 BIAB CCCCN[C@H](C)c1cccc(OCCCC)c1 225163578 ZIKPRDBAYXFHKB-CQSZACIVSA-N 249.398 4.316 0 40 BIAB C[C@H]1CCc2[nH]c3ccc4ccccc4c3c2C1 1701040 RVJBEUJBPNNMPB-NSHDSACASA-N 235.330 4.446 0 40 BIAB CN(C)c1ccc(C[C@@H]2C=Cc3ccccc32)cc1 1705640 MOFIHOSUCYJVEX-INIZCTEOSA-N 249.357 4.106 0 40 BIAB C1=Nc2ccccc2/C1=C\C=C/c1ccccc1 8642230 XECYSFBWKRFNAW-IAGWCDOLSA-N 231.298 4.499 0 40 BIAB CC/C(=C/c1ccccc1OC)c1ccncc1 13284100 XAUMDPDPGJCWDR-SEYXRHQNSA-N 239.318 4.041 0 40 BIAB Clc1ccc2oc(Cc3ccccc3)nc2c1 28814943 VGBHQZWWYLTLCB-UHFFFAOYSA-N 243.693 4.072 0 40 BIAB CCCCCCn1cc(C=O)c2ccccc21 33509202 OQXMGKDLNQYGLH-UHFFFAOYSA-N 229.323 4.034 0 40 BIAB Cc1cc(C(=O)C2CCCC2)ccc1Cl 167753094 TXBVEUXGVYOJSM-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB Cc1ccc2nc(Cc3ccccc3C)oc2c1 199803150 VBVFJRAFHMOOBR-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB COc1cc(C)ccc1C1=CCCCCC1 1725366 DOZVSOUSSWDZMM-UHFFFAOYSA-N 216.324 4.351 0 40 BIAB COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 36941966 MFTFOPILXIUDHC-LBPRGKRZSA-N 248.366 4.340 0 40 BIAB CC(C)CC(=O)c1ccc(Cl)c(Cl)c1 37377559 LVFRGLKZEAKCFE-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB Cc1ccc([C@@H](O)c2cccc(Cl)c2)c(C)c1 40245775 YXZPWTJWESKHMS-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB Cc1cccc([C@@H](O)c2cccc3ccccc23)c1 54438628 LRLYVSDOXZRAJY-GOSISDBHSA-N 248.325 4.230 0 40 BIAB C[C@@H]1CC(C)(C)Nc2ccc(Cl)cc21 142812849 VCTLDFGBJHDENN-MRVPVSSYSA-N 209.720 4.038 0 40 BIAB C1=Nc2ccccc2/C1=C/C=C/c1ccccc1 1735882 XECYSFBWKRFNAW-UJHPFZFGSA-N 231.298 4.499 0 40 BIAB CCCCC[C@H](OC)c1ccc(S)cc1 72220241 DLGWDBLKGHDYKO-ZDUSSCGKSA-N 224.369 4.243 0 40 BIAB CC1(C)O[C@@H]2c3ccccc3[C@@]3(C)CC[C@H]1C[C@H]23 101120284 IKOLIGYNXYWECM-LDXOSZSPSA-N 242.362 4.224 0 40 BIAB CC1=C[C@H](c2c(O)cccc2O)C(=C(C)C)CC1 1556788 RODXZXIPDTVWJY-ZDUSSCGKSA-N 244.334 4.258 0 40 BIAB CCC(CC)C(=O)O[C@H]1CCCC[C@@H]1C(C)C 1583810 BCXOJVNKKKQSOK-KGLIPLIRSA-N 240.387 4.181 0 40 BIAB CC(C)(C)C(=O)c1ccc(Cl)cc1Cl 2514254 MRWQVMZQYPUIRH-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB C/C=C/OCn1c2ccccc2c2ccccc21 4808840 OKOFUFYNZVCDOW-BIIKFXOESA-N 237.302 4.302 0 40 BIAB CC(=O)O[C@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C 6030816 OAKWLQFVIYUNRW-YRGRVCCFSA-N 240.387 4.181 0 40 BIAB ClC1=Nc2ccccc2Sc2ccccc21 21297881 ZFOZNNFYECYUQB-UHFFFAOYSA-N 245.734 4.468 0 40 BIAB in-vitro CCCCSc1cccc(SC)c1 95739528 UDTHJEAWFXDJFC-UHFFFAOYSA-N 212.383 4.301 0 40 BIAB CCC(CC)C(=O)c1ccc(C)cc1Cl 232843334 LGECWTLJVDNAGW-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CC1=CC[C@H]([C@H](C)C[C@H]2CCCC2=O)CC1 2567599 KNHGOYVXAHUDHP-HZSPNIEDSA-N 220.356 4.128 0 40 BIAB Cc1c(-c2cscn2)sc2ccccc12 16266685 SKQURCNMUYPWIC-UHFFFAOYSA-N 231.345 4.333 0 40 BIAB Cc1ccc(NCc2ccccc2Cl)cc1 19964361 NTGSVUKDKVWCDR-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CC[C@@H](Nc1cccc(SC)c1)C(C)C 37188314 GVMQXTPBQONWSQ-CYBMUJFWSA-N 223.385 4.255 0 40 BIAB CCCCn1c(Cl)c(C(C)=O)c2ccccc21 71464923 YWCOXWOOYBIQEO-UHFFFAOYSA-N 249.741 4.297 0 40 BIAB CCCCN1CCCC[C@@H]1c1ccc(F)cc1 72221852 ROUGWSQAKLPEIC-OAHLLOKOSA-N 235.346 4.153 0 40 BIAB Cc1ccc(-c2nc3ccccc3o2)c(C)c1 73639585 FKYUJHRYMKIKSO-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB CC(C)c1ccc(C(=O)c2ccccc2)cc1 4829188 CKFPWZPBRHQASN-UHFFFAOYSA-N 224.303 4.041 0 40 BIAB CC1=C(/C=C/C(C)=C/CO)C(C)(C)CCC1 22061499 VSMDCVLKAAVJFW-ANKZSMJWSA-N 220.356 4.008 0 40 BIAB in-vitro CCc1cc2ccc(Cl)cc2nc1Cl 32099696 CPMBFXPQWNYBMB-UHFFFAOYSA-N 226.106 4.104 0 40 BIAB c1ccc(CCCCNc2ccccc2)cc1 37927679 YZJSWWSDXDAMKJ-UHFFFAOYSA-N 225.335 4.121 0 40 BIAB CC(C)N[C@H](C)c1cccc(OC2CCCC2)c1 225163059 HVGOVBSNKFIVCD-CYBMUJFWSA-N 247.382 4.067 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@H]([C@H]1CCCCC1=O)C2 2127448 HSJYMPWZFSRNHA-RSUWNVLCSA-N 234.383 4.208 0 40 BIAB CC(C)=CCC(C)(C)C(=O)c1ccccc1 3123640 IFYMKKVSNAQEEX-UHFFFAOYSA-N 216.324 4.252 0 40 BIAB CC(=O)c1ccccc1Oc1cccc(Cl)c1 19871551 WDUPHSHNOOFKBU-UHFFFAOYSA-N 246.693 4.335 0 40 BIAB Clc1ccc2scc(Br)c2c1 34256472 VHNKCGJYSJENJZ-UHFFFAOYSA-N 247.544 4.317 0 40 BIAB CCCCC1=Cc2cccc(Cl)c2C1 71241969 JEVWWFHNDCXAIO-UHFFFAOYSA-N 206.716 4.470 0 40 BIAB CC(C)(C)[C@H]1CCc2[nH]c3ccccc3c2C1 1023907 IHQFCGFAJBMHHN-NSHDSACASA-N 227.351 4.319 0 40 BIAB Cc1ccc(Oc2c(N)cccc2Cl)cc1 8730309 KFPKMYNBTJDUJH-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC(F)(F)c1ccccc1OCc1ccccc1 35604916 RYNDVZOGRMAMSP-UHFFFAOYSA-N 248.272 4.377 0 40 BIAB Clc1cccc2ccc(Br)cc12 71256808 LOXWVAXWPZWIOO-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB CCCc1c(CC)c(Cl)nc2ccccc12 1700607 IDWUMOILKKQLAT-UHFFFAOYSA-N 233.742 4.403 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1ccccc1C 2057614 JYKAFSPZDYPNPY-ZDUSSCGKSA-N 233.355 4.150 0 40 BIAB Clc1ncc(-c2ccccc2)n1C1CCCC1 22126193 KRCTZVUGMWZHAC-UHFFFAOYSA-N 246.741 4.319 0 40 BIAB Cc1ccc(Sc2cccc(Cl)n2)cc1 58282930 UTJUSIURDBQOLV-UHFFFAOYSA-N 235.739 4.195 0 40 BIAB Cc1cccc(C)c1OC(Cl)(Cl)Cl 95215687 PYRIWWTZZITNJD-UHFFFAOYSA-N 239.529 4.010 0 40 BIAB CC(C)(C)C1CCC(O)(Cc2ccccc2)CC1 1585444 FWUPCORFXWRMBN-UHFFFAOYSA-N 246.394 4.197 0 40 BIAB CSCCOc1ccc(-c2ccccc2)cc1 6541684 LSJSXSARIVHUDA-UHFFFAOYSA-N 244.359 4.095 0 40 BIAB CC(=O)c1ccccc1SCc1ccccc1 19871707 MGMVOBIFEUMWBE-UHFFFAOYSA-N 242.343 4.182 0 40 BIAB CC(C)c1cccc(OCc2ccccc2)c1 39365417 HDFBFSAULZZLIL-UHFFFAOYSA-N 226.319 4.389 0 40 BIAB CCOc1ccccc1CNc1cccc(C)c1 19877050 WZZCWRYURWWJGQ-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB Cc1cccc2c1[nH]c1c(C)ccc(C)c12 32237725 DKMJSUBUAMUZAJ-UHFFFAOYSA-N 209.292 4.246 0 40 BIAB Cc1cc(=S)cc(C)n1CCc1ccccc1 101534 WKGXPNCQBDJXJM-UHFFFAOYSA-N 243.375 4.077 0 40 BIAB CCCCCC[C@@H](C)c1ccccc1O 1609604 YENLEHMSMBFUTB-GFCCVEGCSA-N 206.329 4.466 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1cc(C)ccc1C 2754092 DTOICEAICUKOKO-CQSZACIVSA-N 247.382 4.458 0 40 BIAB Cc1cc(C(=O)c2ccc(Cl)cc2)ccc1F 11631613 ORARFWXKHBAQIL-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccc(NCc2ccccc2F)c(Cl)c1 20361004 QNKSYBRZKQAFIG-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1cc(Oc2ccc(O)cc2)ccc1Cl 39282528 BSYQQEYCDVKPLD-UHFFFAOYSA-N 234.682 4.146 0 40 BIAB CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 100004127 VACLULPMEXHBMD-BETUJISGSA-N 246.350 4.459 0 40 BIAB CCC(=O)c1sc2ccc(Cl)cc2c1C 379981860 SOJSUQRMHSCILU-UHFFFAOYSA-N 238.739 4.456 0 40 BIAB CCC(CC)C(=O)Nc1ccccc1C(C)C 1016969 QFHFWAIBQPSXFD-UHFFFAOYSA-N 233.355 4.185 0 40 BIAB CCCC[C@@H](CC)C/C=C(\C)OC(C)=O 1562434 AWJAMHMDEHFHNX-YGNAEDSMSA-N 212.333 4.060 0 40 BIAB Cl/C=C(\Cl)CSc1ccccc1 1684057 RVUOHKSINRNDNY-VURMDHGXSA-N 219.136 4.098 0 40 BIAB Cc1cccc(NCc2cccc(F)c2)c1C 19964228 WFQUNGFSEUSIQG-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CCNCc1ccc(-c2cc(Cl)ccc2C)o1 20158640 AEEDSLJHIKZYJM-UHFFFAOYSA-N 249.741 4.018 0 40 BIAB CCCCCOc1ccc(C(=O)CC)cc1C 95739946 ZGMMELSNDVQBCE-UHFFFAOYSA-N 234.339 4.157 0 40 BIAB Cc1ccc(C)c2[nH]c(-c3ccccc3)cc12 1516910 JJWWQVJBQRMECC-UHFFFAOYSA-N 221.303 4.452 0 40 BIAB CCCCN1CCCC[C@H]1c1ccsc1 72221699 PTDZVVIUYKMVGV-ZDUSSCGKSA-N 223.385 4.075 0 40 BIAB CC(C)C[C@@](C)(N)CC(C)(C)c1ccccc1 223764230 XZIIFTHBWVEYQL-MRXNPFEDSA-N 233.399 4.118 0 40 BIAB CCCCC(O)(CCCC)CC(C)C 1694444 GMLGNXFZAPAVHK-UHFFFAOYSA-N 200.366 4.144 0 40 BIAB Nc1ccccc1Oc1ccc2ccccc2c1 3033060 KNYWJNQPNWFFHH-UHFFFAOYSA-N 235.286 4.214 0 40 BIAB OCCCCCCCCCCCc1ccccn1 8644730 OGMSADVUNADOQV-UHFFFAOYSA-N 249.398 4.127 0 40 BIAB Cc1cc(C(=O)c2cccc(F)c2)ccc1Cl 95916505 HTNGMYTUMHOEIE-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccccc1OCc1ccc(Cl)cc1 1712848 ATARAQVYZXRMCZ-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB Cc1ccc(Sc2ccc(C)cc2N)cc1 36964626 LEMSXGVTEKIYIG-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB Cc1ccccc1C(=O)c1ccc(F)cc1Cl 61845566 UQARJEVRYMBTFY-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCN[C@H](C)c1ccccc1OCCCC 66181949 NWIMAMHHDUDWGO-CQSZACIVSA-N 249.398 4.316 0 40 BIAB CCCCN1CCCC[C@H]1c1ccc(F)cc1 72221853 ROUGWSQAKLPEIC-HNNXBMFYSA-N 235.346 4.153 0 40 BIAB CCCCCC[C@H]1OCC(C)(C)[C@@H](C(C)C)O1 1672410 RRTCDNTVZHNNIU-UONOGXRCSA-N 242.403 4.381 0 40 BIAB c1ccc(Sc2nccc3ccccc23)cc1 32257258 PKUZEHOTWNOBQJ-UHFFFAOYSA-N 237.327 4.386 0 40 BIAB CCCC(CCC)C(=O)c1ccnc(Cl)c1 43210646 LCJVHHCESJBXEQ-UHFFFAOYSA-N 239.746 4.134 0 40 BIAB CC(C)=CCC/C(C)=C\C[C@@H]1CCCC1=O 44710090 ZNSALEJHPSBXDK-ZVHGMHCTSA-N 220.356 4.438 0 40 BIAB CCCCCCC(=O)c1ccc(CC)cc1 82434233 GLMFXLYMFLYPHE-UHFFFAOYSA-N 218.340 4.402 0 40 BIAB Cc1ccc(C(=O)c2cc(C)c(C)cc2C)cc1 84536529 FKMJVDOYOWZGGC-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB CCCCCOc1ccc(SC)cc1C 95732926 CMAQMTMDPCJMBH-UHFFFAOYSA-N 224.369 4.286 0 40 BIAB CC[C@H](Cl)C(=O)c1cc(C)c(Cl)c(C)c1 382711566 ZBVNNVFTKJSPDE-JTQLQIEISA-N 245.149 4.157 0 40 BIAB Cc1cccc(Oc2ccc(N)cc2Cl)c1C 14630041 KHZRTBBNWRNTRB-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB C1=C[C@@H](c2cncc3ccccc23)CCC1 34160835 MIWJYLFRRZNJFA-GFCCVEGCSA-N 209.292 4.059 0 40 BIAB in-vitro Cc1cc(-c2cccc(S)c2)ccc1F 95728340 LWFKXTILHQAMBY-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CC[C@@H](C(=O)c1cccc(C)c1)c1ccccc1 164081938 VOTCURKVNDONHN-MRXNPFEDSA-N 238.330 4.372 0 40 BIAB CCC(=O)Oc1ccc(C2CCCCC2)cc1 1600268 JREGERFNYLJOTA-UHFFFAOYSA-N 232.323 4.050 0 40 BIAB CCCCCCc1ccc2cccc(O)c2n1 5393197 JTCBICVOQWRGNR-UHFFFAOYSA-N 229.323 4.063 0 40 BIAB Cc1ccc(CNc2cc(C)ccc2C)cc1 21513371 BCYQUBREUCSJRZ-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB CCC1CCC(c2ccc(O)cc2)CC1 22008212 RGVBFENXGDCBAA-UHFFFAOYSA-N 204.313 4.076 0 40 BIAB O=Cc1c(-c2ccccc2)ccc2ccccc12 34474678 ZUJDQEYJDDBQEF-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB COc1cc(C)c(C(=O)C2CCCCC2)cc1C 36171530 JVYSWSFPAYJACR-UHFFFAOYSA-N 246.350 4.075 0 40 BIAB CCN(CC)P(C(C)(C)C)C(C)(C)C 36407878 AVZXMDPMXCRFOB-UHFFFAOYSA-N 217.337 4.322 0 40 BIAB Cc1ccc([C@@H]2C[C@@H]3C[C@@H]2[C@H](C)C3(C)C)c(O)c1 100038823 GAFLGZGJEOWWEJ-VIRABCJISA-N 244.378 4.486 0 40 BIAB Fc1cc(C(F)(F)F)cc2c(Cl)ccnc12 102006344 QCTOUQOFOSPPTG-UHFFFAOYSA-N 249.594 4.046 0 40 BIAB CCCCC/C=C\C(F)(F)C(F)(F)F 308466026 XCLGGUGYHZTBNB-SREVYHEPSA-N 216.193 4.321 0 40 BIAB CC(C)c1ccc(-c2cn3ccccc3n2)cc1 387443 NFYREUJELBVLEQ-UHFFFAOYSA-N 236.318 4.125 0 40 BIAB O=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 3864421 IYXCOHWIYKULSE-UHFFFAOYSA-N 240.346 4.086 0 40 BIAB CCCCCC(=O)OC[C@@H](CC)CCCC 5510892 QRNFTMKPBPCPJO-ZDUSSCGKSA-N 228.376 4.326 0 40 BIAB Cc1cc(C)c(NC(=O)CC2CCCC2)c(C)c1 5559697 FBLBYVYGJLMFGL-UHFFFAOYSA-N 245.366 4.131 0 40 BIAB CCC[C@@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12653687 OBNQXLKCOCUQDR-WCVJEAGWSA-N 234.383 4.471 0 40 BIAB Fc1cc(Cl)c2c(Cl)csc2c1 228963385 PHSOLFVOBPLXLN-UHFFFAOYSA-N 221.083 4.347 0 40 BIAB CC[C@H](C)c1ccc(NC(=O)[C@H](C)CC)cc1 373262 WEUXNLLTQIMZKE-NWDGAFQWSA-N 233.355 4.185 0 40 BIAB c1coc(-c2ccc(-c3ccco3)cc2)c1 6222017 UERAPMXGCDWZPD-UHFFFAOYSA-N 210.232 4.207 0 40 BIAB C[C@H](CNC1CCCCCCC1)c1ccccc1 10475361 SQDIZYCQZMOBTK-OAHLLOKOSA-N 245.410 4.493 0 40 BIAB CCCCc1ccc(C(=O)C(C)(C)C)cc1 34976549 TVIMWLQSKKTDGO-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB CC(C)CC(=O)c1cc(Cl)ccc1Cl 37378259 QOAXUGLQUPBIQX-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CC(C)Cc1ccc2c(Cl)nccc2c1 71482483 LOQKJPDNDUYUAT-UHFFFAOYSA-N 219.715 4.087 0 40 BIAB Cc1ccc(O)c(C(C)(C)c2ccccc2)c1 1680852 XNOWTXSDOVXNMA-UHFFFAOYSA-N 226.319 4.027 0 40 BIAB C[C@H](N[C@@H](C)c1cccc(F)c1)c1ccccc1 19878719 JGEBPQORUHCLCZ-STQMWFEESA-N 243.325 4.238 0 40 BIAB O=Cc1ccc(Oc2cccc3ccccc23)o1 20274361 GMOLLVJMSPNOJP-UHFFFAOYSA-N 238.242 4.038 0 40 BIAB CCCCCCC(=O)c1cc(F)ccc1C 53780438 YBVRCGIQVBJGQV-UHFFFAOYSA-N 222.303 4.287 0 40 BIAB Cc1ccc(SCc2ccccc2F)cc1 58835170 SIFHNNQAOGTFME-UHFFFAOYSA-N 232.323 4.426 0 40 BIAB CCCCc1cc(Cl)nc(-c2ccccc2)n1 96524131 PWZWEWJVWWIISB-UHFFFAOYSA-N 246.741 4.140 0 40 BIAB CCCC(CCC)C(=O)c1cccc(N(C)C)c1 575358170 FTGVVKWIHNJXGN-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB C[C@H]1CC2(CCCC2)Nc2ccc(F)cc21 209290 IFQKGVHXRFEMTP-JTQLQIEISA-N 219.303 4.058 0 40 BIAB CC[C@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 373255 WEUXNLLTQIMZKE-NEPJUHHUSA-N 233.355 4.185 0 40 BIAB Cc1ccc(-c2nc3cccc(C)c3o2)cc1 3958166 UVFKCICROXRSID-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB CC(C)c1ccc(C(=O)c2ccc(F)cc2)cc1 11631593 OJEIBTACJKPSNH-UHFFFAOYSA-N 242.293 4.180 0 40 BIAB C[C@H](Nc1ccccc1F)c1cccs1 19944393 NOIORNLTJDBVAA-VIFPVBQESA-N 221.300 4.060 0 40 BIAB Clc1ccc(SCc2ccccc2)cn1 39238786 XEVPYLMWONPKTE-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB Cc1ccc(-c2cc(Cl)nc(C(C)C)n2)cc1 78401133 JBBLXKCFCAQWGA-UHFFFAOYSA-N 246.741 4.229 0 40 BIAB CCCCCCSc1ccc(C=O)cc1 79097836 HLDSCVSXTUDAPX-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB c1ccc([C@@H]2CCN(C3CCCCCC3)C2)cc1 95981263 AUWQRQYTERAZOO-MRXNPFEDSA-N 243.394 4.199 0 40 BIAB CCCCOc1cccc([C@H](C)NCC(C)C)c1 225164158 GHYAXKXGIBQGBS-AWEZNQCLSA-N 249.398 4.172 0 40 BIAB Fc1ccc(NCc2cccs2)cc1Cl 575653 DZGFKJQWAKAQAM-UHFFFAOYSA-N 241.718 4.153 0 40 BIAB O=C1CCCC[C@@H]1c1cccc2ccccc12 1000256 AETOCTWURFLYKR-OAHLLOKOSA-N 224.303 4.067 0 40 BIAB COc1ccc(C)cc1C(=O)CCC1CCCC1 36822696 PDVGAMGPIPBVHQ-UHFFFAOYSA-N 246.350 4.157 0 40 BIAB CSc1cc(Cl)ccc1C(F)(F)F 90413794 FHCOODCYNHAVJZ-UHFFFAOYSA-N 226.650 4.081 0 40 BIAB in-vitro CC[Si](CC)(CC)Nc1ccccc1 199780154 SZXMTLJJOIUCEV-UHFFFAOYSA-N 207.393 4.104 0 40 BIAB C[C@H](c1cccc(O)c1)[C@@H](C)c1cccc(O)c1 17108000 NVDZTIMKHYWAEW-TXEJJXNPSA-N 242.318 4.005 0 40 BIAB CC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 157841 RUAPZRDWBZOYFZ-UHFFFAOYSA-N 248.366 4.190 0 40 BIAB CCCCCCOc1ccc(CNC(C)C)cc1 19737973 GKAHHXXTWYHPEM-UHFFFAOYSA-N 249.398 4.144 0 40 BIAB Clc1cnc2c(Cl)cc(Cl)cc2c1 95098168 WZVNDZMPHVYPBA-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB C1=C(Oc2ccccc2)[C@@H]2C[C@@H]1[C@H]1CCC[C@@H]12 100211159 NYMHXOYFUFISIS-PMOUVXMZSA-N 226.319 4.015 0 40 BIAB C[C@H]1CC([C@@H](C)NCc2ccccc2)C[C@H](C)C1 521398312 GTQFWBBRMLLMNF-RBSFLKMASA-N 245.410 4.237 0 40 BIAB CCc1cc2c(cc1CO)C(C)(C)CCC2(C)C 2556278 HKUURCYSZMVBKC-UHFFFAOYSA-N 246.394 4.090 0 40 BIAB CCc1cc2c(C)ccc(C)c2nc1Cl 13483196 FSOUKGUUTKMBCK-UHFFFAOYSA-N 219.715 4.067 0 40 BIAB C[C@H](N[C@H](C)c1cccc(F)c1)c1ccccc1 19878722 JGEBPQORUHCLCZ-QWHCGFSZSA-N 243.325 4.238 0 40 BIAB O=Cc1ccc2c(-c3ccccc3)cccc2c1 71256688 SRDOXEUKEDLUQG-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB COc1ccc(-c2nc3ccccc3cc2C)cc1 1395330 UBEPMLBCPNPDEJ-UHFFFAOYSA-N 249.313 4.219 0 40 BIAB O=Cc1ccc(-c2ccccc2)c2ccccc12 34446605 YNRYYBCXDSMIRQ-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB Cc1ccc(Cl)cc1C(=O)C(C)(C)CCl 382685746 FJQRNOMSCSXDLE-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB CC1(C)C[C@@]2(C)C[C@@H]1C[C@H]2c1ccccc1O 2131495 UGYSOVIDVBTDPO-DETPVDSQSA-N 230.351 4.322 0 40 BIAB CC(C)(C)SCC(=O)c1ccc(Cl)cc1 34981008 HGFBBWOKIYPFPN-UHFFFAOYSA-N 242.771 4.054 0 40 BIAB Cc1cc(C(F)(F)F)ccc1C(F)(F)F 116467268 SWMJCGNEIHSSAW-UHFFFAOYSA-N 228.135 4.033 0 40 BIAB CCSc1ccc(C(=O)C(C)(C)C)cc1 208413376 VGTMHVFQIBVTFE-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB Cc1ccc(C(=O)CCC2CCCC2)c(F)c1 304113531 JJNBYXHNSRYTKZ-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB Clc1sc2ccccc2c1Cl 1641178 ACKJNFZJNNOLCP-UHFFFAOYSA-N 203.093 4.208 0 40 BIAB in-vitro CC1=C(c2ccccc2)Cc2ccccc21 68568814 JKPZFTZOIXITST-UHFFFAOYSA-N 206.288 4.173 0 40 BIAB Cc1ccc(-c2ccc(S)cc2)cc1F 95728324 GNFLBFAEKJFCQH-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB Cc1ccnc(Nc2ccc(Cl)cc2C)c1 199716058 BLPFQJUUWPBTBR-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CC1(C)CCC(c2ccc(C=O)cc2)CC1 212111732 MUYPOAKOPXWLQW-UHFFFAOYSA-N 216.324 4.183 0 40 BIAB C[C@@H]1CC[C@@H]2[C@@H](C3=C1CC[C@H]3C)C2(C)C 256447323 NUQDPKOFUKFKFD-FTUHBYGFSA-N 204.357 4.415 0 40 BIAB CC1=CC[C@@H]([C@@H]2OC[C@@H]3CC=C(C)[C@H]2C3)CC1 4026928 NFUGWSRCZPQFDC-FPCVCCKLSA-N 232.367 4.104 0 40 BIAB biogenic CCC[C@H](NCc1cccs1)c1ccccc1 10435779 VUPSBMKQTDSJCU-HNNXBMFYSA-N 245.391 4.379 0 40 BIAB C[C@@]12CC3CC(Br)(C1)C[C@@](C)(C3)C2 100004494 QUCXLVDIVQWYJR-YECOWLKZSA-N 243.188 4.130 0 40 BIAB C[C@@H](CC(C)(C)C)C1=NC(C)(C)C[C@@H](C)O1 1761572 GCUOSXNJQNDJQT-WDEREUQCSA-N 225.376 4.045 0 40 BIAB CCCC[C@@H](CC)COC(=O)[C@@H](C)CCC 1768547 URLXXEYFQAJCPZ-QWHCGFSZSA-N 228.376 4.182 0 40 BIAB CCCCCC[C@H](C)C(=O)Nc1ccccc1 4416200 WKGWCIVABWKKRS-ZDUSSCGKSA-N 233.355 4.232 0 40 BIAB C[C@]1(c2ccccc2)C=Cc2ccccc2N1 4824543 LEHSYLLKPBZUFE-MRXNPFEDSA-N 221.303 4.041 0 40 BIAB COc1ccccc1C12CC3CC(CC(C3)C1)C2 39007980 HYSZKSPAPGPYFQ-UHFFFAOYSA-N 242.362 4.163 0 40 BIAB in-vitro Cc1cc(NC2CCCCC2)c2ccccc2n1 4503262 RGKKMWIEIJABEQ-UHFFFAOYSA-N 240.350 4.288 0 40 BIAB C=C(C)C(=O)c1cc(C(F)(F)F)ccc1Cl 385737248 ZGPFRIRUWVPSJS-UHFFFAOYSA-N 248.631 4.118 0 40 BIAB CCN(Cc1ccccc1Cl)c1ccccc1 408546585 FMOVIILFFRHDAD-UHFFFAOYSA-N 245.753 4.367 0 40 BIAB CCCc1ccc(-c2ccc(OCC)cc2)nc1 353519 VTJWVWHCJMWXHP-UHFFFAOYSA-N 241.334 4.100 0 40 BIAB COc1cccc(C2=CCCCCC2)c1OC 1727803 HXSQWDRFUMFHBY-UHFFFAOYSA-N 232.323 4.051 0 40 BIAB C[C@@H]1CC[C@](C)(C(=O)Cc2ccccc2)C1(C)C 3845940 HIAZWIMMBMMADB-CXAGYDPISA-N 244.378 4.261 0 40 BIAB biogenic CCCN[C@@H](C)c1ccc(Cl)c(Cl)c1 19807445 RKNSOENHWVYWHQ-QMMMGPOBSA-N 232.154 4.054 0 40 BIAB in-vitro Nc1cccc(Sc2ccc(Cl)cc2)c1 37668100 BPPXVZXOUSFCSI-UHFFFAOYSA-N 235.739 4.073 0 40 BIAB c1ccc2c(c1)CCc1ccccc1/N=N/2 100216496 FKXNWSFIEGEDQM-FOCLMDBBSA-N 208.264 4.201 0 40 BIAB c1ccc2c(c1)ccc1[nH]c3c(c12)CCCC3 1512655 FBIYLCTWYARPHI-UHFFFAOYSA-N 221.303 4.200 0 40 BIAB CC(C)CNCc1ccc(-c2ccccc2)cc1 6883610 IIIOXYPRJHEIFR-UHFFFAOYSA-N 239.362 4.099 0 40 BIAB CCCCCc1ccc(C(=O)C2CC2)cc1 12505497 NMKZOWGGPRIOJO-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB in-vitro CC(C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12655915 WUODFZJMRMJWIS-FPCVCCKLSA-N 234.383 4.327 0 40 BIAB biogenic CCCCCCNc1ccccc1OCC 19737991 CXHNMXGMQQUYCF-UHFFFAOYSA-N 221.344 4.078 0 40 BIAB CC(C)(C)COc1ccc(C=O)c2ccccc12 85391902 PJRYZPJTASJWDJ-UHFFFAOYSA-N 242.318 4.077 0 40 BIAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](c1ccc(O)cc1)C2 100716288 DUDPYRGZUMHGFQ-IVMMDQJWSA-N 230.351 4.322 0 40 BIAB CC(C)(C)P(N[Si](C)(C)C)C(C)(C)C 196018876 CYPVRGTXHCDMTI-UHFFFAOYSA-N 233.412 4.405 0 40 BIAB Cc1ccc(C23CC4CC(CC(C4)C2)C3)c(N)c1 3897083 CSOLZAGCAWJAFZ-UHFFFAOYSA-N 241.378 4.045 0 40 BIAB CC1=CC[C@H]([C@H]2OC[C@@H]3CC=C(C)[C@H]2C3)CC1 4026925 NFUGWSRCZPQFDC-QKPAOTATSA-N 232.367 4.104 0 40 BIAB biogenic C[C@@H]1CCc2[nH]c3ccc4ccccc4c3c2C1 4990928 RVJBEUJBPNNMPB-LLVKDONJSA-N 235.330 4.446 0 40 BIAB CC[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1 36940740 WJABJQOWEDFHJB-NSHDSACASA-N 218.340 4.213 0 40 BIAB CCCc1ccc(C(=O)C(C)(C)CC)cc1 54402065 AWUGLCKQYUYDER-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB FC(F)(F)Sc1cnc(Cl)c(Cl)c1 242463773 DKTOYIAZQSPAEQ-UHFFFAOYSA-N 248.056 4.000 0 40 BIAB CCCCC[C@@H](C)NC(=O)CCC1CCCC1 2744300 JXODAYBHLJGKHW-CYBMUJFWSA-N 239.403 4.042 0 40 BIAB CC(C)(C)c1ccc([C@@H](O)c2ccsc2)cc1 40254290 AUPBYRNDDGALCJ-CQSZACIVSA-N 246.375 4.127 0 40 BIAB O=Cc1cc(-c2ccccc2)c2ccccc2c1 71256910 ZZLPWPJDDFVZJI-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CCCCC(=O)c1c(C)cccc1Cl 308466098 XXXJZKVAQTVRID-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB FC(F)(F)c1ccc(Cl)c(-c2ccc[nH]2)c1 953057043 VFMIZOFEZURVIM-UHFFFAOYSA-N 245.631 4.354 0 40 BIAB Cc1cc(NCc2cccc(F)c2)ccc1Cl 73632217 CCGXAHIJYTZFOH-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccc(C(C)(C)C[C@](C)(N)CC(C)C)cc1 223764733 KMHZWGHDKCICJR-QGZVFWFLSA-N 247.426 4.426 0 40 BIAB CCCCOc1ccccc1[C@H](C)N[C@H](C)CC 225159943 ZFKOFKNSFUULNQ-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB CC(C)(C)c1ccc(Oc2ccc(O)cc2)cc1 34413486 PMVMAYXFFONRDY-UHFFFAOYSA-N 242.318 4.482 0 40 BIAB CC(=O)[C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C 87492648 KSLGINVMSDSASN-IMNPFHOJSA-N 248.410 4.454 0 40 BIAB CCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 334139389 QOZUCKRESJUVAW-OVCLIPMQSA-N 248.329 4.075 0 40 BIAB Cc1ccc(CSc2cccs2)cc1 160996 BCJOQYLNGMDXQS-UHFFFAOYSA-N 220.362 4.349 0 40 BIAB Cc1ccc([C@H]2OCC(C)(C)[C@@H](C(C)C)O2)cc1 1628428 KQGDOXCJKILOGL-CABCVRRESA-N 248.366 4.091 0 40 BIAB Cc1ccc(Oc2cccc(Cl)c2)c(N)c1 8702623 HRAVQNKEACEBQO-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(Cl)s1 36943063 HCBRTIUDJAGGPW-SSDOTTSWSA-N 216.733 4.020 0 40 BIAB Cc1cc(N(C)c2ccccc2)nc2ccccc12 40400858 VLRJYAGMXALSRC-UHFFFAOYSA-N 248.329 4.311 0 40 BIAB Cc1ccc(N)c(Oc2ccc(C(C)C)cc2)c1 14629784 CNWJVGULLBBVMA-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CC(C)(C)Cc1ccc(C(C)(C)C)cc1C(=O)O 19801576 ZILNRNCOCJFWOL-UHFFFAOYSA-N 248.366 4.271 0 40 BIAB Cc1cc(F)ccc1C(=O)c1ccc(Cl)cc1 55199075 YHYFLLPLTHENEK-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC[C@@](C)(CCC(C)C)c1ccncc1 5422738 QQXAIDLKQLNUEB-AWEZNQCLSA-N 205.345 4.186 0 40 BIAB CC(C)=CCC[C@H](C)CCNCCc1ccco1 6651159 XEORUHFQYVPPDF-HNNXBMFYSA-N 249.398 4.184 0 40 BIAB Cc1ccc([C@H](C)NC2CCCCC2)s1 19879190 GYXQCAHQQILOBE-NSHDSACASA-N 223.385 4.040 0 40 BIAB CC[C@@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 373260 WEUXNLLTQIMZKE-VXGBXAGGSA-N 233.355 4.185 0 40 BIAB C1CCCCC[C@H]2COC[C@H]2CCCC1 2116081 ZOMKNVYKXOZLFE-OKILXGFUSA-N 210.361 4.164 0 40 BIAB biogenic CCOc1ccc(/C=C2/C=Nc3ccccc32)cc1 17023434 YVZLCGZSTILDPD-KAMYIIQDSA-N 249.313 4.342 0 40 BIAB Cc1ccc(SCc2ccc(Cl)nc2)cc1 19845473 LGYMLTBNWSXKDM-UHFFFAOYSA-N 249.766 4.336 0 40 BIAB CC(C)(C)CC(=O)c1ccc(F)c(Cl)c1 43210793 NSLDELGSJBMJLR-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CC[C@H](N[C@H](C)CC)c1ccc(Cl)cc1 19882316 QCXFXHPFOMLTGF-MFKMUULPSA-N 225.763 4.179 0 40 BIAB CC(=O)Nc1ccc(C(C)(C)C)cc1C(C)(C)C 32153037 TZFVZDNVBBQUGM-UHFFFAOYSA-N 247.382 4.240 0 40 BIAB CC(F)(F)c1cc(F)c(Cl)cc1Cl 66330525 HQGKIBKSWQSHAD-UHFFFAOYSA-N 229.028 4.244 0 40 BIAB CCCCCSc1ccc([C@H](C)O)cc1 70652867 RRIJBAZDGIJFIO-NSHDSACASA-N 224.369 4.022 0 40 BIAB CC[C@@H](SC)c1ccc(Br)cc1 72210038 STTNAYHTBOPXRH-SNVBAGLBSA-N 245.185 4.263 0 40 BIAB CC[C@@H](C)C(=O)c1cc(Cl)cc(Cl)c1 229249241 IJWLPLUKCWOISM-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB c1ccc(-c2cc3cccc4ccc2n43)cc1 1017359 UULVKESUUNQWQS-UHFFFAOYSA-N 217.271 4.197 0 40 BIAB Cc1ccccc1OCc1cccc(Cl)c1 1712847 WYHVARQPJHATLP-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB CCCCCCOc1ccc(C=O)cc1Cl 44422265 UOABBEQQGXCWSG-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB Fc1ccc(-c2ccc(S)cc2)cc1Cl 95738977 OKEUEXJWKBPJAB-UHFFFAOYSA-N 238.714 4.435 0 40 BIAB CCCCC(=O)c1ccc(OC(C)(C)C)cc1 95916120 DPNMPESWWXXLQC-UHFFFAOYSA-N 234.339 4.237 0 40 BIAB CCCCn1c(=S)sc2ccccc21 1732687 JUNKOUAFTBWCIP-UHFFFAOYSA-N 223.366 4.232 0 40 BIAB c1ccc2cc(NC3CCCC3)ccc2c1 35732572 JMYRSXHSLTZGBK-UHFFFAOYSA-N 211.308 4.194 0 40 BIAB Cc1c(C)c(C)c(C(=O)C2CCC2)c(C)c1C 36940182 WIBJNRJPLGWPCL-UHFFFAOYSA-N 230.351 4.212 0 40 BIAB CCCCC(=O)c1c(C)c(C)cc(C)c1C 36940022 LRQJNRPVLXVCEF-UHFFFAOYSA-N 218.340 4.293 0 40 BIAB Clc1cc(Cl)c2ccnc(Cl)c2c1 82766606 XBYDBAMDAVQRCX-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CC[C@@H](C)N[C@@H](C)c1ccccc1OCC(C)C 225160161 BAUDCTWFOULCNY-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB CC[C@H](C)Oc1ccccc1[C@@H](C)N[C@H](C)CC 225160402 NWYCVQYCPIWDNB-HZSPNIEDSA-N 249.398 4.313 0 40 BIAB Cc1cc2c(c3c1C(=O)CC3)[C@H](C)CCC2(C)C 2046473 VGFDTOJAQGMLRM-SNVBAGLBSA-N 242.362 4.299 0 40 BIAB CC(C)(C)C(=O)c1cccc(Cl)c1Cl 2514253 HWMZHBFTGIGLBA-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB C[C@H]1SC[C@@]23CC=CC[C@@]12CCCC3 45027909 SRWYIEUTFKSUCL-FRRDWIJNSA-N 208.370 4.019 0 40 BIAB Cc1noc(C2CC2)c1N[C@H](C)CC1CCCC1 95945444 DCHSDZVCDLYYPL-SNVBAGLBSA-N 248.370 4.241 0 40 BIAB COc1ccc(C2=CCCCCC2)cc1OC 1715771 FHXYVYPBONNDDI-UHFFFAOYSA-N 232.323 4.051 0 40 BIAB CSc1ccc(C2=CCCCC2)cc1 1725369 VYWCMJMYKZAUEI-UHFFFAOYSA-N 204.338 4.366 0 40 BIAB O=Cc1cccc(-c2cccc3ccccc23)c1 2529011 CAXHDVXIZDLPBE-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CC[C@H](OC(C)=O)[C@@H]1C[C@H](C(C)C)CC[C@@H]1C 4705619 BNFRVZOBLFVTBY-MYPMTAMASA-N 240.387 4.037 0 40 BIAB CCCCC(=O)c1ccc(C(C)(C)C)cc1 21994168 XINBIABLBICLAL-UHFFFAOYSA-N 218.340 4.357 0 40 BIAB F[C@@H](c1ccccc1)C(F)(F)c1ccccc1 96171856 DSSQFJAXTVBOCK-ZDUSSCGKSA-N 236.236 4.489 0 40 BIAB CCCCO[C@H](C1=CCCCC1)C(C)C 4863053 OVZPRUORQDKLAY-AWEZNQCLSA-N 210.361 4.328 0 40 BIAB c1cnc2c(c1)Nc1cc3ccccc3cc1N2 5940433 GQWSJOKTZNIEOL-UHFFFAOYSA-N 233.274 4.035 0 40 BIAB COc1ccc2cc(-c3cccc(N)c3)ccc2c1 36532537 GFHSOUYENFJHAU-UHFFFAOYSA-N 249.313 4.098 0 40 BIAB CCCCc1ccc([C@@H](O)c2ccccc2)cc1 41066639 BTLNDVZCFWAXAP-KRWDZBQOSA-N 240.346 4.111 0 40 BIAB O/C(=C(\Cl)c1ccccc1)c1ccccc1 104358467 ZBVKLMLESVDJIH-YPKPFQOOSA-N 230.694 4.309 0 40 BIAB Clc1cccc(C(Cl)(Cl)Cl)c1 1689767 ZVPXXRHACIEOFJ-UHFFFAOYSA-N 229.921 4.167 0 40 BIAB CCCCc1ccc(NCc2ccco2)cc1 21036228 HPGYQKWFIMRKMH-UHFFFAOYSA-N 229.323 4.234 0 40 BIAB Fc1cccc(Cl)c1-c1nc2ccccc2[nH]1 37400362 ZLRTXCHFIYZEMI-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB Fc1ccccc1CNc1ccc(Cl)cc1 360557 QCLJXZCWBRKJHD-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CCCCCc1cc(O)c(CCCC)c(O)c1 1730183 CZZVTNRWOQFMEU-UHFFFAOYSA-N 236.355 4.173 0 40 BIAB biogenic,in-vitro CC1=Nc2ccccc2Sc2ccccc21 6158388 XKMKBZPDWXGXMA-UHFFFAOYSA-N 225.316 4.292 0 40 BIAB CC[C@H](c1ccccc1)N(C)Cc1ccccc1 95956807 YCZQOYRWCQKHEW-QGZVFWFLSA-N 239.362 4.270 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@@H]23 100529062 IKOLIGYNXYWECM-SIUGBPQLSA-N 242.362 4.224 0 40 BIAB biogenic CCNc1ccccc1Sc1ccccc1 62796980 KWWHTOLMWMUILY-UHFFFAOYSA-N 229.348 4.270 0 40 BIAB Cc1cccc2sc(Cc3ccccc3)nc12 73638819 OMFHNMAENBEZFC-UHFFFAOYSA-N 239.343 4.196 0 40 BIAB CC(C)C(=O)c1ccc(-c2ccccc2)cc1 1615294 FZSKUIANBTUIJW-UHFFFAOYSA-N 224.303 4.192 0 40 BIAB C[C@H](CC1CCCCC1)NCc1ccccc1 1634309 HRXZWFXAEWDQQO-CQSZACIVSA-N 231.383 4.135 0 40 BIAB Clc1ccc2c(c1)Oc1ccccc1O2 2007515 GIUGGRUEPHPVNR-UHFFFAOYSA-N 218.639 4.238 0 40 BIAB CC[C@H](C(=O)c1ccc(C)s1)c1ccccc1 36942638 KNDZNFCBLBZXNW-ZDUSSCGKSA-N 244.359 4.433 0 40 BIAB Cc1ccc(C)c(NC(=O)CCC2CCCC2)c1 484471 BXHPPMFQFBNWLM-UHFFFAOYSA-N 245.366 4.212 0 40 BIAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccccc1)C2 4334086 GQQDHADMSIWBFT-XPKDYRNWSA-N 229.367 4.313 0 40 BIAB CC(C)c1ccc(Oc2ccc(N)cc2F)cc1 14630716 XUHMPBSXTLVSNX-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB O=C(c1ccc(Cl)s1)C1CCCCC1 34976881 GXDSVKLYRWIHGC-UHFFFAOYSA-N 228.744 4.165 0 40 BIAB C/C1=C\CC[C@H](C)/C=C/[C@@H](C(C)(C)O)CC1 39170110 ZVZPKUXZGROCDB-ZURMEKEDSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro O=C(c1cccc2ccccc12)C1CCCC1 54438556 FWOLEVFHBYPLAG-UHFFFAOYSA-N 224.303 4.213 0 40 BIAB CC[C@H](C)C(=O)c1ccccc1C(C)C 379890777 ADPKKEPNPRLUIQ-NSHDSACASA-N 204.313 4.039 0 40 BIAB Cc1cccc(-c2ncc(-c3ccccc3)o2)c1 1581010 XLNVPEWXHRZTBP-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB Oc1cc(-c2ccccc2)c2ccccc2c1 2199940 UHEFACWYBYZURZ-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB c1ccc2[nH]c(-c3cc4ccccc4[nH]3)cc2c1 19735931 FFBLFXFOMFDJLS-UHFFFAOYSA-N 232.286 4.316 0 40 BIAB CCCCCCC(=O)c1cc(F)c(F)c(F)c1 53779449 SITOPNHWRUCFKC-UHFFFAOYSA-N 244.256 4.257 0 40 BIAB Fc1ccc(CSc2ccccc2)cc1F 95733144 UYAIGDNXYOSXOT-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12 39646577 MWUGZZPQJQFYRE-UHFFFAOYSA-N 245.322 4.041 0 40 BIAB CC[C@H](C)Sc1ccc(Br)cc1 143640403 XSVNJUPEGJXBKX-QMMMGPOBSA-N 245.185 4.340 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(N(C)C)cc1 575358111 CIMFRGYWJBJRFZ-ZDUSSCGKSA-N 247.382 4.152 0 40 BIAB CC(=O)Oc1c(C(C)C)cccc1C(C)(C)C 1866934 MAGZUTJPBFAAQS-UHFFFAOYSA-N 234.339 4.033 0 40 BIAB CC1CCN(Cc2cccc3ccccc23)CC1 4575768 ZJGIOIRWZBZLEU-UHFFFAOYSA-N 239.362 4.072 0 40 BIAB CO[C@H](C)c1cccc(NCc2ccsc2)c1 95428986 WBOMKCUPVSXGJC-LLVKDONJSA-N 247.363 4.068 0 40 BIAB CSc1nc2ccccc2n1C1CCCCC1 32584 CFHMQUPENSXIPB-UHFFFAOYSA-N 246.379 4.263 0 40 BIAB Cc1ccc(C)c2c3c(sc12)CCCC3 1704350 QJMMCOXITGQXHY-UHFFFAOYSA-N 216.349 4.397 0 40 BIAB CCCCCC(CCCCC)CC(=O)O 2392141 WWMSFXCFODNXQS-UHFFFAOYSA-N 214.349 4.238 0 40 BIAB Cc1cccc2c(C(F)(F)F)cc(Cl)nc12 5620014 PJNCPHQUNQNOBA-UHFFFAOYSA-N 245.631 4.215 0 40 BIAB COc1cccc(C2=CCCCCCC2)c1 16954595 WFESVSNXBREZRF-UHFFFAOYSA-N 216.324 4.433 0 40 BIAB CC[C@@H](C)[C@@H](C)Nc1ccc(SC)cc1 21794005 LXLZUHOKIOLBRJ-GHMZBOCLSA-N 223.385 4.255 0 40 BIAB Cc1cc(Cl)ccc1C(=O)c1ccc(F)cc1 95916432 IRQZRSNYDHKUJB-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCC[C@H](C)C(=O)c1cc(F)cc(Cl)c1 382682804 CFMWDRVCIVTBMF-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CC(C)(C)c1ccc(C(=O)C2CCCC2)cc1 11631676 FYOCFOKRMRZKQQ-UHFFFAOYSA-N 230.351 4.357 0 40 BIAB Cc1cc(F)cc(C(=O)c2ccc(Cl)cc2)c1 43210178 JRQKXWFHWCEFRI-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCN(/C=C/[C@@H](C)CCC=C(C)C)CC 100253376 ZOFWBOFWZMFYCB-GETOMWPZSA-N 209.377 4.224 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@@]3(C)CC[C@@H]1C[C@H]23 100742215 IKOLIGYNXYWECM-FIUQPQMISA-N 242.362 4.224 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@@H](C)[C@@H](C)[C@@H]2C 1641516 OQUVPHSQQNFIRQ-VWYCJHECSA-N 216.324 4.054 0 40 BIAB CCCCC/C(=C/c1ccccc1)C(OC)OC 1850064 QCHZKUPVENJLAW-SQFISAMPSA-N 248.366 4.269 0 40 BIAB endogenous,in-man CC(C)c1ccc([C@H]2CCCCC2=O)cc1 2036377 ALUSOLIOHPWGNL-CQSZACIVSA-N 216.324 4.037 0 40 BIAB CN(C)/C=C/c1cc(=S)c2ccccc2s1 55129448 XXMHOTFWWYDGLO-BQYQJAHWSA-N 247.388 4.163 0 40 BIAB CCC(C)(C)C(=O)c1cc(F)c(Cl)c(F)c1 382672983 DQVTWKYKLROUNP-UHFFFAOYSA-N 246.684 4.237 0 40 BIAB CCC(C)(CC)c1ccc(C)cc1OC 1656094 DYEVMEGPKDQSSI-UHFFFAOYSA-N 206.329 4.081 0 40 BIAB O[C@H](c1ccc(Cl)cc1)C1CCCCCC1 53715857 CGMDSXAOEJXCEE-AWEZNQCLSA-N 238.758 4.344 0 40 BIAB Cc1cccc2c1NC1(CCCC1)C[C@H]2C 1026026 MWSHMMNSPIRFFL-GFCCVEGCSA-N 215.340 4.227 0 40 BIAB CCS/C(Cl)=C(\Cl)SCC 1628324 QCKFNNDRLZVRNO-AATRIKPKSA-N 217.186 4.097 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cc(C)ccc1O 5420872 HKZGAZISYMZEHZ-GFCCVEGCSA-N 234.339 4.100 0 40 BIAB CC(=O)c1ccc(CCCc2ccccc2)cc1 1720928 CLSAWEVFOVGWAI-UHFFFAOYSA-N 238.330 4.065 0 40 BIAB Cc1ccc(Nc2nc3ccccc3s2)cc1 3623896 BZPQYMXZWLYUEY-UHFFFAOYSA-N 240.331 4.348 0 40 BIAB Cc1ccc(CNCCC2=CCCCC2)s1 13717939 UICJJKYELQRTOV-UHFFFAOYSA-N 235.396 4.037 0 40 BIAB CC(C)CC(=O)c1ccc(C(C)(C)C)cc1 32013336 LOYAKVHTCSTTAA-UHFFFAOYSA-N 218.340 4.213 0 40 BIAB CC(C)[C@H](C)N[C@@H](C)c1ccc(Cl)s1 35286383 ZZXWEAKMCJTKTI-IUCAKERBSA-N 231.792 4.097 0 40 BIAB Cc1ccc2oc(/C=C\c3ccccc3)nc2c1 71621570 PUHLHLQBIFRKRD-NTMALXAHSA-N 235.286 4.307 0 40 BIAB Cc1ccc2ccccc2c1C(=O)CC(C)C 123204156 BKWLXSVRDAHYGG-UHFFFAOYSA-N 226.319 4.377 0 40 BIAB CC(C)=C1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1 2048880 STRABSCAWZINIF-KKUMJFAQSA-N 222.372 4.064 0 40 BIAB biogenic Cc1sc(C(C)(C)C)cc1Br 39642451 LDKHHEHPRRQODD-UHFFFAOYSA-N 233.174 4.117 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccccc1)C2 104393052 OYPGSSINLUSXOL-BJJXKVORSA-N 230.351 4.280 0 40 BIAB Cc1ccc([C@H]2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)c(O)c1 2130649 GAFLGZGJEOWWEJ-CTHBEMJXSA-N 244.378 4.486 0 40 BIAB CC[C@@H](C)NC(=O)Nc1c(C)cccc1C(C)C 39971549 RFRCGADNABFMRF-GFCCVEGCSA-N 248.370 4.038 0 40 BIAB Cc1ccc2nc(-c3ccc(Cl)cc3)oc2c1 6216619 RDBAHYHARLPLHU-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB C[C@H]1Cc2ccccc2C(CCc2ccccc2)=N1 37865627 BNTLTMLDYJYRTH-AWEZNQCLSA-N 249.357 4.053 0 40 BIAB biogenic CC[C@H](OCC(C)C)c1ccc(S)cc1 72220255 HWEUGZLPDPBYGK-ZDUSSCGKSA-N 224.369 4.099 0 40 BIAB CCc1ccc(-c2ccccc2)cc1CC 80389651 ZTLWBQOFTIFRHI-UHFFFAOYSA-N 210.320 4.478 0 40 BIAB CC(C)n1cc(-c2cccc3ccccc23)cn1 85391781 ZWQMGQIRXYBNAU-UHFFFAOYSA-N 236.318 4.284 0 40 BIAB CCCCCC(=O)c1ccc(Cl)c(F)c1 95916290 KPNMFJKNYUWBNE-UHFFFAOYSA-N 228.694 4.242 0 40 BIAB O=Cc1ccc(-c2ccc3ccccc3c2)cc1 2529016 RAFWJQNKRADSQD-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CC[C@@H](C)N[C@H](CC)c1ccc(Cl)cc1 19882318 QCXFXHPFOMLTGF-ZWNOBZJWSA-N 225.763 4.179 0 40 BIAB CC(C)c1ccc(Oc2cccc(N)c2)cc1 89064964 RLEVVSQFSPHWBN-UHFFFAOYSA-N 227.307 4.185 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(OC(C)(C)C)cc1 204900497 PHBLORRGHPCJOJ-LLVKDONJSA-N 234.339 4.093 0 40 BIAB Cc1c(Cl)cccc1NC[C@H]1CC[C@@H]1C 256052866 OZERIEQKELDJTM-GXSJLCMTSA-N 223.747 4.106 0 40 BIAB CC(C)c1ccc(-c2nc3ccccc3[nH]2)cc1 151883 KZLWMCPIYIDTTK-UHFFFAOYSA-N 236.318 4.353 0 40 BIAB C[C@H]1CC2(CCCN2Cc2ccccc2)C[C@@H]1C 1003729 VZWDJLJYGNRZGP-GJZGRUSLSA-N 243.394 4.087 0 40 BIAB Cc1ccc(Nc2nc(C)c(C)s2)cc1C 9515389 HPBHPERJWMYVNI-UHFFFAOYSA-N 232.352 4.120 0 40 BIAB CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 100026920 IRAQOCYXUMOFCW-UKTARXLSSA-N 204.357 4.415 0 40 BIAB CCC(CC)C(=O)c1cc(F)ccc1Cl 164573875 FBSDKPSEHDNNNR-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB N[C@@H](Cc1ccccc1)c1cccc2ccccc12 1594040 PXMQLPWDLKAKAK-SFHVURJKSA-N 247.341 4.082 0 40 BIAB CCCC(=O)c1ccc(C)c2ccccc12 36182887 OUTPPTBWARDWCE-UHFFFAOYSA-N 212.292 4.131 0 40 BIAB CCCCc1ccc([C@@H](O)c2ccsc2)cc1 40254140 ZLGVPPYGXBUCBY-OAHLLOKOSA-N 246.375 4.172 0 40 BIAB Cc1cc(F)ccc1-c1ccc(S)cc1 95728331 DXKUIXXUDMZIBO-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CCCC(=O)c1cc(C(C)(C)CC)ccc1O 104015536 PFFXXJKEIHBUNE-UHFFFAOYSA-N 234.339 4.063 0 40 BIAB CCc1cc(C(=O)C2CCCC2)ccc1Cl 382714824 JKLDXPXNXTXURM-UHFFFAOYSA-N 236.742 4.275 0 40 BIAB CCc1cc(C(=O)CCCCl)ccc1Cl 382728589 SJORIRVHOACSDQ-UHFFFAOYSA-N 245.149 4.104 0 40 BIAB CCCCCC(=O)O[C@H]1CCCC[C@H]1C(C)C 1615218 BXKYTQKOQIKRJL-KBPBESRZSA-N 240.387 4.325 0 40 BIAB CC(C)c1ccccc1Oc1ccccc1N 14629138 IJZLSIFLBLAVNT-UHFFFAOYSA-N 227.307 4.185 0 40 BIAB CC[C@H](C)C(=O)c1ccc(C)c2ccccc12 79904085 NXDYXAVLLDSQQR-NSHDSACASA-N 226.319 4.377 0 40 BIAB CCc1nc(C)cc2c1sc1ccccc12 500572 LPNXTVHVCAXAAD-UHFFFAOYSA-N 227.332 4.320 0 40 BIAB Clc1nc(-c2ccccc2)nc2ccsc12 1399277 CXDKDIMCVLMEDW-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB O[C@@H](c1ccsc1)c1cc2ccccc2s1 1638757 LTDKXUBOSWUYBZ-ZDUSSCGKSA-N 246.356 4.045 0 40 BIAB CCCCC(=O)Nc1ccc(CCCC)cc1 3175709 GDFUGEUIPYLDLT-UHFFFAOYSA-N 233.355 4.158 0 40 BIAB c1ccc2c(c1)N=C1CCC[C@@H]3CCCC[C@@]123 5029392 JTCMWTJKOOOHCD-LRDDRELGSA-N 225.335 4.385 0 40 BIAB Oc1c(Cl)ccc2c1sc1ccccc12 480809 TUJSFQIUMPETCR-UHFFFAOYSA-N 234.707 4.414 0 40 BIAB CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2 1747527 AZFAOTYMIGLAPZ-UHFFFAOYSA-N 230.351 4.066 0 40 BIAB CCc1cccc(C)c1NC(=O)C1CCCCC1 2737815 NKJSVPACGWMMGE-UHFFFAOYSA-N 245.366 4.076 0 40 BIAB CCCc1sc(C)nc1-c1ccc(OC)cc1 6138991 FHZXZNLDXGBHLO-UHFFFAOYSA-N 247.363 4.080 0 40 BIAB Clc1cccc(NC2CCCCC2)c1 19772240 ULFKZCXJMXVRKJ-UHFFFAOYSA-N 209.720 4.085 0 40 BIAB CCCc1ccc(C(=O)C2CCCC2)cc1 36159445 ONEITUNGCYTICD-UHFFFAOYSA-N 216.324 4.012 0 40 BIAB CCC(C)(C)C(=O)c1ccc(F)c(Cl)c1 43210804 GZEYWSQVKUFRDD-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB C[Si](C)(C)C12CC3CC(CC(C3)C1)C2 169806144 OFWQUFUVGXLEME-UHFFFAOYSA-N 208.421 4.295 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](Nc1ccccc1)C2 1240811 GQQDHADMSIWBFT-JGGQBBKZSA-N 229.367 4.313 0 40 BIAB CC(C)CC(=O)c1ccc(Cl)cc1Cl 40930110 UFXOVCMSAOTSRL-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CSc1cccc(-c2ccc(C)cc2)c1 95729823 IRVQPKMTXHJORN-UHFFFAOYSA-N 214.333 4.384 0 40 BIAB CCCCC(=O)c1cc(C)ccc1Cl 107997192 CJBZTJMADFKBBO-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB O=C(CCCCCl)c1ccc(F)cc1Cl 389385179 SCVQJFRTCGPVSH-UHFFFAOYSA-N 249.112 4.071 0 40 BIAB Cc1cccc(NCc2ccccc2F)c1C 19964343 TUEXLXHAYUHPTR-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CC(C)c1ccc2oc(-c3ccncc3)nc2c1 73635966 SKRPLUZLOGOARK-UHFFFAOYSA-N 238.290 4.013 0 40 BIAB CC1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@@]12c1ccccc1 104292801 ZJXXAOMDVFFYIE-SDADXPQNSA-N 212.336 4.010 0 40 BIAB Cc1c(C(=O)C2CC2)cccc1-c1ccccc1 575358336 HICVOMOIEJEFDG-UHFFFAOYSA-N 236.314 4.255 0 40 BIAB CC(C)(C)Oc1cc(C(F)(F)F)ccc1F 2362804945 XRGBGOUZUIEKFB-UHFFFAOYSA-N 236.208 4.022 0 40 BIAB CC1=C[C@H](C)[C@@H](CNc2ccccc2)[C@H](C)C1 2275278 SMWWVQKQXJKMRK-SQWLQELKSA-N 229.367 4.337 0 40 BIAB CCCCCC(=O)[C@@H]1CCSC(C)(C)C1 2372527 UNXQTYVLXGJFSK-LLVKDONJSA-N 228.401 4.058 0 40 BIAB CSc1ccc(CNC2CCCCCC2)cc1 8496848 FNLZOTQYSLUEBR-UHFFFAOYSA-N 249.423 4.221 0 40 BIAB CCCCCOc1ccc(CNC(C)(C)C)cc1 19737844 WAODAQFHVVMIBB-UHFFFAOYSA-N 249.398 4.144 0 40 BIAB Fc1ccc2c(c1)Oc1ccccc1S2 60116266 CUKQYCCSGWUSNV-UHFFFAOYSA-N 218.252 4.083 0 40 BIAB FC(F)c1sccc1Oc1ccccc1 575628824 BAJTXELLBYSLBM-UHFFFAOYSA-N 226.247 4.478 0 40 BIAB CCCCc1cc2ccccc2c(O)c1C(C)=O 3847967 GBRKDGMBUKXXKR-UHFFFAOYSA-N 242.318 4.091 0 40 BIAB biogenic CC/C=C\CCCCCCCCCCO 4528909 YGHAIPJLMYTNAI-ARJAWSKDSA-N 212.377 4.456 0 40 BIAB in-vitro C/C=C/C/C=C/CCCCCCCCO 33838292 IHRPKOQVBCPMQH-ZIMISOLQSA-N 210.361 4.232 0 40 BIAB CC(C)(C)c1ccc([C@@H](O)c2cccs2)cc1 40247612 NPWFBYQNNJARAY-CQSZACIVSA-N 246.375 4.127 0 40 BIAB CC=C1[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 71785916 UAZKUESGXACAKI-KNVOCYPGSA-N 242.215 4.164 0 40 BIAB CC(C)c1ccccc1C(=O)C(C)(C)C 75855034 HYFRNZDZMVSWPQ-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB CCCC(CCC)C(=O)c1cc(C)ccc1OC 211915502 DTRJVBKLKIDTAK-UHFFFAOYSA-N 248.366 4.403 0 40 BIAB CCCc1ccc(-c2nc(NC)sc2C)cc1 6558490 XGMZAKRXAHYXLH-UHFFFAOYSA-N 246.379 4.113 0 40 BIAB Fc1ccccc1CNC1CCCCCCC1 7523564 MATNBKUOUAZTFH-UHFFFAOYSA-N 235.346 4.028 0 40 BIAB CCCCCOc1cc(F)cc(SC)c1 95732966 LPFDZSGCCXCAPS-UHFFFAOYSA-N 228.332 4.117 0 40 BIAB Cc1cccc([C@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)c1O 100769261 SIGXUQHUFHAALO-MYZSUADSSA-N 244.378 4.486 0 40 BIAB biogenic CC[C@@H](C)C[C@H](C)C1=NC(C)(C)C[C@H](C)O1 5160885 JHSZTBDCSDUEOJ-WOPDTQHZSA-N 225.376 4.045 0 40 BIAB CC12C[C@@H]3C[C@H](C1)CC(c1ccccc1O)(C3)C2 12603469 HTMBGEUPOCHPFK-ZPVISIIKSA-N 242.362 4.250 0 40 BIAB Cc1cc2c(C(C)C)ccc(C)c2cc1O 13381371 RIWNMJBJRPCUBX-UHFFFAOYSA-N 214.308 4.286 0 40 BIAB biogenic,in-vitro CC(=O)c1cccc(SCCC(C)C)c1 82761258 YWUAEYYDKVMHKZ-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB CC1=C(C)c2c(C)c(C)c(C)c(C)c2C1 136509012 PWQNWOARCLGOMJ-UHFFFAOYSA-N 200.325 4.270 0 40 BIAB O=C(c1cccc(F)c1Cl)C1CCCCC1 167732279 LWKSUABVQSIMPV-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB C[C@H]1CCC2=C1[C@@H]1[C@@H](CC[C@H]2C)C1(C)C 256447326 NUQDPKOFUKFKFD-JCRCQARHSA-N 204.357 4.415 0 40 BIAB CC(C)(C)C(=O)c1cc(Cl)cc(Cl)c1 2514257 VFRLXTNREOXDJW-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB NCc1ccc(Oc2cccc3ccccc23)cc1 19865545 YFGVGUIWRKZTKO-UHFFFAOYSA-N 249.313 4.091 0 40 BIAB in-vitro CCCCc1ccc([C@@](C)(O)CCC)cc1 95739023 FRAFDTANMMNOKI-HNNXBMFYSA-N 220.356 4.037 0 40 BIAB CNc1nc(-c2ccc(C(C)(C)C)cc2)cs1 6883087 BPOQRBVPZVNKRJ-UHFFFAOYSA-N 246.379 4.149 0 40 BIAB Cc1ccccc1Oc1c(N)cccc1Cl 8730307 PIVCOECYKJYEIF-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB C(=C/c1ccnc2ccccc12)\c1ccccc1 12612150 LAAWYSBJZGYHRT-ZHACJKMWSA-N 231.298 4.405 0 40 BIAB Cc1sc2[nH]c(C(C)C)nc(=S)c2c1C 13535218 JSSHMJWHTSTMMK-UHFFFAOYSA-N 238.381 4.094 0 40 BIAB C[C@@H](Nc1ccc(F)cc1)c1cccs1 19942153 ONJVGPSUVIERAU-SECBINFHSA-N 221.300 4.060 0 40 BIAB FC(F)c1cc2cccc(Cl)c2nc1Cl 685936980 GRHGBMRYNIELRS-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB Cc1ccc(Nc2nc3c(s2)CCCC3)cc1 574109 OABLXCQVLYAATF-UHFFFAOYSA-N 244.363 4.074 0 40 BIAB CC1C[C@@H](C(C)(C)C)C(=O)[C@@H](C(C)(C)C)C1 18142695 LDPDMUPXRDWOPE-YOGCLGLASA-N 224.388 4.310 0 40 BIAB c1cc([C@H]2CCCN2)ccc1C1CCCCC1 57953385 CDDKGFWIDDKMTE-MRXNPFEDSA-N 229.367 4.159 0 40 BIAB Cc1ccc([C@@H](O)[C@H]2C=CCCCCC2)cc1 13409869 KKOFXMDIPJQVRI-HOCLYGCPSA-N 230.351 4.165 0 40 BIAB biogenic CC(C)c1cccc(Oc2ccc(N)cc2F)c1 14630687 LKUIFBXSNWIBEU-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB C[C@@H](N)c1ccc(-c2cccc(Cl)c2)cc1 20391205 ABMOZZKERFDBJV-SNVBAGLBSA-N 231.726 4.027 0 40 BIAB CC1(C)CCSc2ccc(Cl)cc21 71973415 OOINUIHPTRTFAE-UHFFFAOYSA-N 212.745 4.113 0 40 BIAB CC(C)C(=O)c1ccccc1-c1ccccc1 80222246 SGVYTXVLLZZEEI-UHFFFAOYSA-N 224.303 4.192 0 40 BIAB Cc1noc(C)c1-c1ccc(Cl)c(Cl)c1 858501 WHQFNEZGZDDXNW-UHFFFAOYSA-N 242.105 4.265 0 40 BIAB CC1CCC2(CC1)C[C@@H](C)c1ccccc1CN2 1822551 UITAOUZBUTUXDC-XOYHFGRZSA-N 243.394 4.232 0 40 BIAB biogenic CCCCCC[C@@H](C)NC(=O)c1ccccc1C 4690967 GYVHGRPQKFUYER-CQSZACIVSA-N 247.382 4.084 0 40 BIAB CSc1cc(F)c(F)c(OCCC(C)C)c1 95732877 FDEGAIVJFBYKMP-UHFFFAOYSA-N 246.322 4.112 0 40 BIAB C[C@@]1([C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 162215 MCBKMXZCZYBXDU-OLQVQODUSA-N 247.980 4.154 0 40 BIAB CCCC/C=C/CCCCCCCCO 2009358 GSAAJQNJNPBBSX-AATRIKPKSA-N 212.377 4.456 0 40 BIAB in-vitro C[C@@H]1CC2(CCCN2Cc2ccccc2)C[C@H]1C 4168820 VZWDJLJYGNRZGP-HUUCEWRRSA-N 243.394 4.087 0 40 BIAB CCc1ccc(-c2nc3cc(C)ccc3o2)cc1 6225522 NWVHFDCSTYMVKT-UHFFFAOYSA-N 237.302 4.366 0 40 BIAB O=C(O)CCCc1ccc(C2CCCCC2)cc1 20017563 ZSAFGAFKVCMCIQ-UHFFFAOYSA-N 246.350 4.142 0 40 BIAB CC(C)(C)C(=O)c1c[nH]c2cc(Cl)ccc12 36947540 ACMQARARTMIAQL-UHFFFAOYSA-N 235.714 4.050 0 40 BIAB Cc1cccc(NC(=O)CCC2CCCCC2)c1 39396323 BCQIUDQWFWKKPU-UHFFFAOYSA-N 245.366 4.294 0 40 BIAB CC[C@H]1CC[C@H](CC)P1C1C=CC=C1 98074353 KJMUNFXZZYMRPL-RYUDHWBXSA-N 208.285 4.314 0 40 BIAB CC1(C)O[C@@H]2c3ccccc3[C@@]3(C)CC[C@@H]1C[C@H]23 100742216 IKOLIGYNXYWECM-BNGXUDDSSA-N 242.362 4.224 0 40 BIAB COc1ccc(OC)c2c1[C@H]1CC[C@@H]2C1=C(C)C 5158473 ZYHCGEIBMBRTPC-PHIMTYICSA-N 244.334 4.015 0 40 BIAB CC(C)c1ccc(Oc2ccccc2CO)cc1 20435307 DGHXAYSSJOHUDZ-UHFFFAOYSA-N 242.318 4.095 0 40 BIAB Cc1cccc(-c2nc3cc(C)c(C)cc3[nH]2)c1 31943795 CKNQKXSHINNBNN-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB CCC[C@@H](C)C(=O)c1c(C)cc(C)cc1C 34976488 IXOZUKVFLDADGN-LLVKDONJSA-N 218.340 4.231 0 40 BIAB CCCC/C=C/[C@](F)(Cl)C(F)(F)Cl 71610508 NEFLHKGXWFDDQU-WEWAHIQMSA-N 235.076 4.469 0 40 BIAB CO[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C 199877258 HRGPYCVTDOECMG-GADBESIXSA-N 236.399 4.264 0 40 BIAB CCCC[C@@H](CC)COC(=N)Nc1ccccc1 8617713 DLEBDJHILKQZMF-CYBMUJFWSA-N 248.370 4.266 0 40 BIAB CCCCCCOc1cc(F)cc(S)c1 95732625 AKQFXSCFOGKCFU-UHFFFAOYSA-N 228.332 4.074 0 40 BIAB CCCc1ccc(C(=O)C2CCCCC2)cc1 32015956 LZOVTWRMLMEIES-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(C)s1 36942622 WXCMCMMTAAZISZ-NSHDSACASA-N 224.369 4.456 0 40 BIAB Cc1nc2ccc(Cl)cc2c(Cl)c1C 37947782 SMWVRUQLBQMJQL-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB Cc1cc(C(=O)c2ccccc2Cl)ccc1F 38078371 DGGVFSJQDNUMIP-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCC/C(=C/c1ccccc1)C1OCCO1 1583854 QRLVASUEHQEDHE-SQFISAMPSA-N 246.350 4.023 0 40 BIAB C/C=C/C=C/CCCCCCCOC(C)=O 2090729 NTKDSWPSEFZZOZ-VNKDHWASSA-N 224.344 4.022 0 40 BIAB Cc1csc(Nc2cccc3ccccc23)n1 5730833 QNKLFDFMOINNIW-UHFFFAOYSA-N 240.331 4.348 0 40 BIAB in-vivo C[C@@H](O)c1ccc2c(c1)C(C)(C)CCC2(C)C 42920623 BLYVFGQOFUGFPX-LLVKDONJSA-N 232.367 4.089 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccccc1F 167933493 BVKDBXFFQUDCKD-LLVKDONJSA-N 222.303 4.225 0 40 BIAB CC1CCC2(CC1)C[C@H](C)c1ccccc1CN2 1822552 UITAOUZBUTUXDC-UUCFBXCCSA-N 243.394 4.232 0 40 BIAB biogenic CCCCCCP(=O)(O)CCCCCC 2023373 NGKCHGKFHQDOPZ-UHFFFAOYSA-N 234.320 4.417 0 40 BIAB Cc1ccc(C)c(C(=O)c2ccc(Cl)cc2)c1 11631611 XXBWDBGTGJWMQG-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB C[C@@H](Sc1ccccc1)c1ccc(N)cc1 40909245 VKYWQQYOUXGYRB-LLVKDONJSA-N 229.348 4.122 0 40 BIAB Cc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1C 42351941 FIIKVSVCOKUBEK-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB Cc1ccc(C(=O)c2cccc(Cl)c2)cc1F 43210170 UFGXDWJYTLVWMV-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC[C@@H](C)n1c(C=O)ccc1CC1CCCCC1 226023835 HBYNOQCZCNNBNT-CYBMUJFWSA-N 247.382 4.394 0 40 BIAB CCSc1ccc(C(=O)[C@@H](C)CC)cc1 233867164 UNGGLZWZGXNENB-JTQLQIEISA-N 222.353 4.027 0 40 BIAB CCCCC[C@@H](C)C1=NC(C)(C)C[C@@H](C)O1 1619055 HVKSXNJMEPSHCB-VXGBXAGGSA-N 225.376 4.189 0 40 BIAB Brc1ccc2c(c1)-c1ccccc1C2 55351995 NJJDBOFDNCZGSP-UHFFFAOYSA-N 245.119 4.020 0 40 BIAB CNc1cc(Cl)ccc1Oc1ccccc1 224980337 DEUVJXZYKSDXDR-UHFFFAOYSA-N 233.698 4.174 0 40 BIAB CCC(C)(C)C(=O)c1cccc(Cl)c1C 394615300 KJDPTZDVIQKDEB-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB c1ccc2c(c1)ccc1oc(-c3ccncc3)nc12 3157057 HFHPTZHBPCXDLA-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB Cc1cccc(Oc2ccc(Cl)cc2N)c1C 14629368 OGJWLTHVSIELFN-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB O=C(c1ccccc1)[C@@H]1CCC=C1c1ccccc1 100476062 MLJGTOVDVQNNRY-QGZVFWFLSA-N 248.325 4.363 0 40 BIAB CCNc1ccc(-c2ccc(NCC)cc2)cc1 1641075 FSSYNTJUYWSXFS-UHFFFAOYSA-N 240.350 4.217 0 40 BIAB C/C(=C(\C)c1ccc(O)cc1)c1ccc(O)cc1 2034791 XPINIPXARSNZDM-QXMHVHEDSA-N 240.302 4.048 0 40 BIAB S=C(Nc1ccccc1)c1ccc(Cl)cc1 5331828 YNKJKAJUCJLCLE-UHFFFAOYSA-N 247.750 4.128 0 40 BIAB COc1ccccc1Nc1c(C)cc(C)cc1C 34827840 YCTRYPSBCOUXEV-UHFFFAOYSA-N 241.334 4.364 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(F)cc1F 36940627 UNNGGHBCCXXPEY-JTQLQIEISA-N 240.293 4.364 0 40 BIAB Cc1cc(Oc2ccc(C=O)o2)ccc1C(C)C 72228398 SSTYGWSOJHUBAM-UHFFFAOYSA-N 244.290 4.316 0 40 BIAB Fc1ccc(SCc2ccccc2F)cc1 95733207 OKMOOOCIMTUWCA-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Clc1cccc(-c2ccc3[nH]ccc3c2)c1 16947392 FUONSKISNBOHTN-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB CCc1ccc(C(=O)c2cccc(C)c2C)cc1 36941813 ZZSODLGYUMWFMY-UHFFFAOYSA-N 238.330 4.097 0 40 BIAB c1ccc(CN2CCC[C@@H]2c2ccsc2)cc1 46088116 ZBSPDJYGNYFPGE-OAHLLOKOSA-N 243.375 4.085 0 40 BIAB CC[C@@H](C)C(=O)c1cccc(Cl)c1Cl 82561386 MUCURQVBLRBJCK-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 32515 RLCMKNKDDGFULL-UHFFFAOYSA-N 235.286 4.038 0 40 BIAB C[C@H]1CCCC[C@@H]1CNC[C@@H]1CCCC[C@@H]1C 4777881 BJKMDPNFQQLFEU-YHUYYLMFSA-N 237.431 4.229 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(CC(C)C)cc1 36941299 XFFGZIUHJMIKJA-GFCCVEGCSA-N 218.340 4.114 0 40 BIAB Cc1ccc2nc(-c3ccccc3)oc2c1C 62528641 MSISBIOTGNZQNK-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB Sc1ccccc1COCC1CCCCC1 95738830 JBISBPDXNIUIRK-UHFFFAOYSA-N 236.380 4.072 0 40 BIAB CSc1cc(C)c(OCC(C)C)c(C)c1 95740098 FNLXYLOCFQKATN-UHFFFAOYSA-N 224.369 4.060 0 40 BIAB Cc1ccc2oc(-c3cccc(Cl)c3)nc2c1 105136 IEAFYCBGSWUVQT-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB Cc1ccc(C)c(CSc2ccc(N)cc2)c1 6714783 SNNNOBWXKPTTRH-UHFFFAOYSA-N 243.375 4.178 0 40 BIAB O=Cc1cc(-c2ccccc2)oc1-c1ccccc1 48643428 AOJDLUITXVHUQE-UHFFFAOYSA-N 248.281 4.426 0 40 BIAB CC[C@H](C)Oc1cccc([C@@H](C)NCC(C)C)c1 225164412 YACGLVOIRPEMTC-UONOGXRCSA-N 249.398 4.171 0 40 BIAB Cc1ccc(N)c(C23CC4CC(CC(C4)C2)C3)c1 3897103 JSWBNYYGVYDUFW-UHFFFAOYSA-N 241.378 4.045 0 40 BIAB CCC[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 4023799 OBNQXLKCOCUQDR-UGUYLWEFSA-N 234.383 4.471 0 40 BIAB CC(=O)[C@]1(C)CC[C@H]2CCCC(C)(C)[C@@H]2C1 4429391 MUOGGUQEQVKTFQ-UMVBOHGHSA-N 222.372 4.208 0 40 BIAB Cc1cc(C(=O)Cc2ccccc2)ccc1Cl 15441673 VIWXBMJLBNKEKQ-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB CCCCCOc1c(F)cc(SC)cc1F 95732899 GUUUWHRMLSJQIC-UHFFFAOYSA-N 246.322 4.256 0 40 BIAB CC(C)[C@@H](C)c1ccc(Br)cc1 143416614 JQMDGXALDXNSBS-SECBINFHSA-N 227.145 4.209 0 40 BIAB CC(C)C12CCC(Br)(CC1)CC2 258524598 GPFSUUPTALCWAH-UHFFFAOYSA-N 231.177 4.130 0 40 BIAB Cc1c(-c2ccccc2O)nc2ccccc2c1C 15453933 UCJSPJOOEVCOSL-UHFFFAOYSA-N 249.313 4.224 0 40 BIAB CC(C)c1ccc(C2(C(=O)O)CCCCC2)cc1 21952570 XEXNEGRLRCSPEI-UHFFFAOYSA-N 246.350 4.097 0 40 BIAB CCCC[C@H](CC)C(=O)c1cc(F)ccc1F 34976476 YCILTOXPBJOGKH-JTQLQIEISA-N 240.293 4.364 0 40 BIAB c1ccc(CN2CCCC[C@H]2c2ccco2)cc1 72221568 IOYNNNOSETYQLH-HNNXBMFYSA-N 241.334 4.007 0 40 BIAB FC(F)(F)C1(c2ccccc2)CCCCC1 77011851 CQQFKSLZDWPPLZ-UHFFFAOYSA-N 228.257 4.451 0 40 BIAB FC(F)(F)c1cc(Cl)cc(C2CC2)c1 116792605 LPQGLBHZIKDZNT-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB CC(=O)c1ccc2c(c1)C(C)(C)[C@@H](C)CC2(C)C 1758705 MATRNOYZWNTCIC-NSHDSACASA-N 244.378 4.484 0 40 BIAB c1ccc(CSc2cc3ccccc3[nH]2)cc1 2171442 OYWSFDODGRIYQV-UHFFFAOYSA-N 239.343 4.460 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](c1ccccc1O)C2 100473329 XBIZMMUVXBULNU-GHJWDPDVSA-N 230.351 4.322 0 40 BIAB biogenic C[C@H](N)c1ccc(-c2ccc(Cl)cc2)s1 36924236 UIYCHXWDEXLYLO-QMMMGPOBSA-N 237.755 4.088 0 40 BIAB in-vitro C=C(C(=C)c1ccccc1)c1ccccc1 2584410 LGLDSEPDYUTBNZ-UHFFFAOYSA-N 206.288 4.413 0 40 BIAB C=Cn1c([C@H](C)c2cc(C)c(C)[nH]2)cc(C)c1C 16266788 XCHPTBAFJIGZKK-GFCCVEGCSA-N 242.366 4.302 0 40 BIAB C=CC(=O)O[C@H](C)CC[C@H](CC)CCCC 1698718 VVLHWRBFHSDCKY-CHWSQXEVSA-N 226.360 4.101 0 40 BIAB O=C(CCc1ccccc1)c1ccccc1Cl 2516337 VEBPLXKYCMXYBW-UHFFFAOYSA-N 244.721 4.156 0 40 BIAB ClC1=C[C@@H](c2ccccc2)c2ccccc21 68568788 DSXVOIWYZFIYHS-AWEZNQCLSA-N 226.706 4.412 0 40 BIAB CCC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 1045406 QUUCNKWMKRZRGC-ZYANWLCNSA-N 243.188 4.130 0 40 BIAB CN(CCC1CCCCC1)Cc1ccccc1 1672196 ZEJJOTXFCWMIPX-UHFFFAOYSA-N 231.383 4.089 0 40 BIAB CCCC1CCC(C2CCC(=O)CC2)CC1 2525464 AKCZQKBKWXBJOF-UHFFFAOYSA-N 222.372 4.352 0 40 BIAB Cc1cc(C)cc(NCc2ccccc2C)c1 19737747 DCRKUQMMZIFKQM-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB Cc1ccc(Sc2ccc(N)c(C)c2)cc1 35278545 MWRHKLCKEOMOLU-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CCC(CC)C(=O)c1ccc(C(C)C)cc1 36819409 RKZHWFRQWUVARR-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(C)cc1 36942784 SJYGVYGQHJSFPO-ZDUSSCGKSA-N 218.340 4.394 0 40 BIAB CCCCN1CCC[C@H]1c1ccc2[nH]ccc2c1 72221738 YQAKHGLJLHMBDQ-INIZCTEOSA-N 242.366 4.105 0 40 BIAB COc1c(C)cc(C(=O)C2CCCCC2)cc1C 84565423 PEICPMFQZDLVRJ-UHFFFAOYSA-N 246.350 4.075 0 40 BIAB CCC(=O)c1ccc(OCCC(C)C)c(C)c1 95739947 SVZHLBBZNGCYJZ-UHFFFAOYSA-N 234.339 4.013 0 40 BIAB CC(=O)c1ccc2c(c1)C(C)(C)c1ccccc1-2 95933667 OIJLIPUKPVAPCP-UHFFFAOYSA-N 236.314 4.196 0 40 BIAB Cc1cc2c(cc1C)[C@H](C)CC(C)(C)N2 971868 ZHYQUVAZTCEITH-LLVKDONJSA-N 203.329 4.001 0 40 BIAB Cc1cc2ccccc2n1Cc1ccccc1F 6964452 SHIPPMNUFXCQSZ-UHFFFAOYSA-N 239.293 4.137 0 40 BIAB Cc1c2c(nc3c1oc1ccccc13)CCCC2 8718033 AUMPXDWQTGJSRD-UHFFFAOYSA-N 237.302 4.168 0 40 BIAB CCC(C)(C)C(=O)c1ccc(Cl)c(C)c1 382695255 KKTZZEKHABEKTE-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB C[C@H]1CC[C@H]2[C@@H](C3=C1CC[C@H]3C)C2(C)C 584577629 NUQDPKOFUKFKFD-QPPBUOOMSA-N 204.357 4.415 0 40 BIAB CCCCC[C@H](C)C1=NC(C)(C)C[C@@H](C)O1 1619056 HVKSXNJMEPSHCB-NWDGAFQWSA-N 225.376 4.189 0 40 BIAB O[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1C1CCCCC1 17106120 PEYQURPOCQODNT-FPCVCCKLSA-N 236.399 4.144 0 40 BIAB Nc1ccc2ccccc2c1-c1ccccc1 33753914 VFQLXEJMJXFMLY-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CCCCCCOCc1ccc(S)cc1 95738771 OSHNNEQYIRNMKH-UHFFFAOYSA-N 224.369 4.072 0 40 BIAB CCCCOc1cc(C)c(C(=O)CC)c(C)c1 95739943 CZOBOAJTGQVDFU-UHFFFAOYSA-N 234.339 4.075 0 40 BIAB CC1(C)[C@@H]2C[C@@H]3C(=CCc4ccccc43)[C@@H]1C2 100355772 SBDXVJPBINELBA-KCXAZCMYSA-N 224.347 4.319 0 40 BIAB CCCCC[C@H](C)N(N)[C@H](C)CCCCC 19167497 LFAWSNLCLAWVDE-OKILXGFUSA-N 228.424 4.100 0 40 BIAB C[C@H](CCc1ccccc1)Nc1ccccc1 19879286 VRJWIGOUCFASPV-CQSZACIVSA-N 225.335 4.120 0 40 BIAB Clc1ccc(CNC2CCCC2)c(Cl)c1 4657431 WSYWZWFOFJEFPE-UHFFFAOYSA-N 244.165 4.026 0 40 BIAB CN(CC(C)(C)C)CC12CC3CC(CC(C3)C1)C2 5043985 YAQLVFBVTMVAOW-UHFFFAOYSA-N 249.442 4.181 0 40 BIAB Cc1c(Cl)cccc1C(=O)Cc1ccccc1 219711669 UJXJBEZFVJTESO-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB CCCCSC(C)SCCCC 1621623 URMMUTKRIRGOBD-UHFFFAOYSA-N 206.420 4.399 0 40 BIAB Fc1cccc(/C=C/c2nc3ccccc3o2)c1 6431106 ZOHKKNGCLCLOLC-CMDGGOBGSA-N 239.249 4.137 0 40 BIAB Cc1ccc(NCc2ccc3[nH]ccc3c2)cc1 15424235 PULDCHMNCMGXOH-UHFFFAOYSA-N 236.318 4.088 0 40 BIAB Cc1cc(C)cc(-c2nc3ccccc3o2)c1 16052440 BIHLSRJPJFOESJ-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB in-vivo Clc1cc2ccnc(Cl)c2cc1Cl 85386210 KRZUSZVZKHXFQL-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CC(=O)c1ccc(-c2ccc3sccc3c2)o1 88126885 DQYZFDARYZDTHH-UHFFFAOYSA-N 242.299 4.364 0 40 BIAB in-vitro c1ccc2c(c1)oc1cc(-n3cccc3)ccc12 226275295 PSDKLJYFKRCCKX-UHFFFAOYSA-N 233.270 4.377 0 40 BIAB CCCC[C@H](CC)OC(=O)c1cccc(C)c1 1570924 GMQQZPGPTGMTCR-AWEZNQCLSA-N 234.339 4.121 0 40 BIAB CCCCCC1(C)OCC(CC)(CC)CO1 1681918 LLGALTIIPGGXPK-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB Oc1cccc2ccc(/C=C/c3ccccc3)nc12 4003372 BKVXKVKAUFFGAM-PKNBQFBNSA-N 247.297 4.111 0 40 BIAB Nc1cc(Cl)ccc1OC1CCCCCC1 8730370 KMDQYWVQPTZJSR-UHFFFAOYSA-N 239.746 4.024 0 40 BIAB CC(C)N1CCCC[C@H]1c1ccc2[nH]ccc2c1 72221753 FFOJICNBMZFVQU-INIZCTEOSA-N 242.366 4.103 0 40 BIAB CCCC[C@@H](CC)COc1ccccc1 85149545 GNHHTMCCZGLPPY-CYBMUJFWSA-N 206.329 4.282 0 40 BIAB in-vitro CC(C)[C@@H]1CC=C(C(=O)Nc2ccccc2)CC1 1718234 GMLMDGSGBXLZKA-CYBMUJFWSA-N 243.350 4.008 0 40 BIAB C[C@H]1CC2(CCCCCC2)NCc2ccccc21 2134151 SCTQGWGHNXRRAS-AWEZNQCLSA-N 243.394 4.376 0 40 BIAB biogenic Cc1ccc([C@H](O)c2cccc3ccccc23)cc1 34083806 LORGQLQYAZLTMF-SFHVURJKSA-N 248.325 4.230 0 40 BIAB CC[C@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@@]21c1ccccc1 71785934 PTZXKJVXMGQINX-ZOFXXKQRSA-N 226.363 4.400 0 40 BIAB CCC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1 1866940 YSDKJGIPGJKMSR-KBPBESRZSA-N 238.371 4.079 0 40 BIAB c1ccc(-c2nc3c(o2)-c2ccccc2CC3)cc1 4154965 NRKWAIUPDLGVLA-UHFFFAOYSA-N 247.297 4.107 0 40 BIAB CNc1ccc(/C=C2/C=Cc3ccccc32)cc1 17354169 NGLDRQSSOKKORP-QINSGFPZSA-N 233.314 4.296 0 40 BIAB CCC(CC)NCc1cccc(Cl)c1Cl 21518096 QUUGYXJISBCPOL-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(F)c1Cl 233272535 SLEMVBMOXWWIOW-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB Cc1ccccc1Nc1nc(C(C)(C)C)cs1 36159714 LGKMKCIPKKOAPX-UHFFFAOYSA-N 246.379 4.493 0 40 BIAB in-vivo CC[C@@H](C)C(=O)c1ccc(C(C)C)cc1 36819403 HTTFTSXFTMNFGG-LLVKDONJSA-N 204.313 4.039 0 40 BIAB CC(=O)c1cccc(-c2cccc3[nH]ccc23)c1 67691462 VHVWYWMZULWHIV-UHFFFAOYSA-N 235.286 4.038 0 40 BIAB CCCCCCOCc1ccc(S)cc1F 95738842 CTUGGNPKWZXCMG-UHFFFAOYSA-N 242.359 4.211 0 40 BIAB CC(C)c1nc2ccncc2c(Cl)c1Cl 242498650 HLJZDNWEMVBZFJ-UHFFFAOYSA-N 241.121 4.060 0 40 BIAB C1=Cc2ccccc2[C@@H](c2ccccc2)S1 1743783 WHNBHTVEMIWTJH-OAHLLOKOSA-N 224.328 4.494 0 40 BIAB CCCCCCc1ccc(/C(C)=C/C(=O)O)cc1 3108534 LSWGXOOSIAEHBE-OUKQBFOZSA-N 246.350 4.297 0 40 BIAB CC[C@H](Cl)C(=O)c1cccc(C(C)(C)C)c1 382673268 FRKRQQBXHUXDER-LBPRGKRZSA-N 238.758 4.184 0 40 BIAB CC/C=C\C/C=C\C/C=C\CCCC(=O)OC 2061000360 SFYRHMGXDWFTQW-YSTUJMKBSA-N 236.355 4.189 0 40 BIAB CCCCC1(CC)COC2(CCCCC2)OC1 1566575 MQMJSIDAUWCUJP-UHFFFAOYSA-N 240.387 4.280 0 40 BIAB Cc1ccc([C@H](C)c2ccccc2)cc1C 2034094 FLWSNJAEMMOZJG-CQSZACIVSA-N 210.320 4.455 0 40 BIAB CCC[C@H]1O[C@](C)(c2ccccc2)OC[C@H]1CC 4410462 HAYVOSGEKWGTKM-FVQBIDKESA-N 248.366 4.101 0 40 BIAB CCC[C@H](C)C(=O)c1ccc2ccccc2c1 165267996 DGMOSCSVJBTEOW-LBPRGKRZSA-N 226.319 4.459 0 40 BIAB C/C=C/COc1cc(C)c(Cl)cc1Cl 1657225 XRYBWUFYBYJOQT-ONEGZZNKSA-N 231.122 4.257 0 40 BIAB c1ccc(C2=N[C@H](c3ccccc3)CC2)cc1 4962269 PKUTWPCFQQEADZ-HNNXBMFYSA-N 221.303 4.011 0 40 BIAB CC(C)(C)c1cc(S)c(O)c(C(C)(C)C)c1 33756434 SEUXZGMOSAXITB-UHFFFAOYSA-N 238.396 4.276 0 40 BIAB in-vitro CC(C)c1cccc(C(=O)C(C)(C)C)c1 207748126 KJDQBNBPLCZYFT-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccc(O[C@H](C)CC)cc1 260571946 FTOHQJDYBGJLKN-BFHYXJOUSA-N 249.398 4.313 0 40 BIAB c1ccc(CCc2nc3ccccc3s2)cc1 1672443 VOSDXZQHHPRCQX-UHFFFAOYSA-N 239.343 4.082 0 40 BIAB CC1(C)C[C@]2(C)C[C@H]1C[C@H]2c1ccccc1O 2131493 UGYSOVIDVBTDPO-FFSVYQOJSA-N 230.351 4.322 0 40 BIAB CCC(CC)C(=O)c1cccc2ccccc12 83770628 ZFPHWQRHBWTCKI-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB c1ccc(C2S[C@H]3CCCC[C@@H]3S2)cc1 478238 AFPXBFSEOLWRLC-RYUDHWBXSA-N 236.405 4.476 0 40 BIAB CC(C)c1ccc([C@H](CC(=O)O)C(C)C)cc1 11628848 NHFNNNYLINKQKW-CQSZACIVSA-N 234.339 4.024 0 40 BIAB in-vitro O[C@H](c1ccc(Cl)cc1Cl)C1CCCC1 40941069 NTHAGJUPESUNEZ-LBPRGKRZSA-N 245.149 4.217 0 40 BIAB CCCCN[C@H](C)c1ccc(OCCCC)cc1 66181891 IGHOACSYQZHKQS-CQSZACIVSA-N 249.398 4.316 0 40 BIAB CC(F)(F)c1ccc(-c2ccccc2)cc1 77011744 GZTDCDZPTUSABU-UHFFFAOYSA-N 218.246 4.465 0 40 BIAB CCCOc1ccc2ccccc2c1SC 95740095 SNLLKIVGISNHNL-UHFFFAOYSA-N 232.348 4.351 0 40 BIAB CC1=CCC[C@H](C)C=C[C@H](C(C)(C)O)CC1 709941485 ZVZPKUXZGROCDB-UONOGXRCSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro c1ccc2cc(C3SCCS3)ccc2c1 1578976 JLPXZRUZXJIYSS-UHFFFAOYSA-N 232.373 4.318 0 40 BIAB Clc1nc2c(Cl)ccc(Cl)c2s1 2455708 SRXNPRKIHOXFEB-UHFFFAOYSA-N 238.526 4.257 0 40 BIAB Clc1cccc(CNC2CCCCCC2)c1 16398834 IHCGZVKDZYYTOC-UHFFFAOYSA-N 237.774 4.152 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@@H](C)CCC2(C)C 4683423 YLPKSUJWHRYFGX-JTQLQIEISA-N 230.351 4.373 0 40 BIAB C/C=C/n1c2ccccc2c2ccccc21 2101960 SFQDJUABNNSJHB-BIIKFXOESA-N 207.276 4.285 0 40 BIAB biogenic CCCCC[C@@H](C)N(N)[C@H](C)CCCCC 19167503 LFAWSNLCLAWVDE-ZIAGYGMSSA-N 228.424 4.100 0 40 BIAB CCCC(CCC)C(=O)c1ccccc1 132900568 XRBYJWLIACGTRW-UHFFFAOYSA-N 204.313 4.086 0 40 BIAB CCC(CC)C(=O)Oc1ccc2ccccc2c1 384174 JDKZXLBYHYCZKA-UHFFFAOYSA-N 242.318 4.181 0 40 BIAB CC(C)(C)c1ccc(C(C)(C)C)c2c1OCO2 500937 XHNZBOQQCNCBBC-UHFFFAOYSA-N 234.339 4.010 0 40 BIAB CCc1c(C)[nH]c2c(Cl)cccc2c1=S 1254227 BYBWJLRIDQXPKR-UHFFFAOYSA-N 237.755 4.422 0 40 BIAB Cc1ccc(C(=O)CCc2ccccc2)cc1C 2516332 VMAQVBNCVJRMAV-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CCCC(CCC)C(=O)N[C@H](C)c1ccccc1 8714252 XEXHDBWTRTWPQX-CYBMUJFWSA-N 247.382 4.080 0 40 BIAB O[C@@H](c1c(F)cccc1Cl)C1CCCCC1 41287607 QJPROXQPNAXCOW-CYBMUJFWSA-N 242.721 4.093 0 40 BIAB O=Cc1ccc2ccccc2c1-c1ccccc1 71256842 RNERVGPAUVLPSV-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CC(C)C(=O)c1ccc(SC(F)(F)F)cc1 309220988 PCTJRWUWWBNKKJ-UHFFFAOYSA-N 248.269 4.137 0 40 BIAB Cc1ccc2cc(-c3cccs3)[nH]c2c1 39121 IDRWNQWNBBLSOY-UHFFFAOYSA-N 213.305 4.205 0 40 BIAB CCCCC[C@H](C)NC(=O)c1ccc(C)c(C)c1 2088219 JYXQENDVZSKDHE-AWEZNQCLSA-N 247.382 4.002 0 40 BIAB Cc1ccc(-c2cc(-c3ccc(C)cc3)[nH]n2)cc1 2538934 RDOAURXSYJVQJE-UHFFFAOYSA-N 248.329 4.361 0 40 BIAB CCCC[C@@H](CC)C(=O)N(CC)c1ccccc1 5591023 CEVWQUJTTFKYAT-CQSZACIVSA-N 247.382 4.256 0 40 BIAB CCc1ccc(C(=O)CCC2CCCC2)cc1 36941825 GHDWTAWJGRFBMS-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB Cc1cc(C=O)cc(C)c1-c1ccc(F)cc1F 90413179 ZVQMAFXGZUNPGE-UHFFFAOYSA-N 246.256 4.061 0 40 BIAB C[C@H]1CCC2=C1[C@H]1[C@@H](CC[C@H]2C)C1(C)C 103579263 NUQDPKOFUKFKFD-IQOUGMIPSA-N 204.357 4.415 0 40 BIAB Cc1ccc([C@@H]2OCC(C)(C)[C@H](C(C)C)O2)cc1 1628431 KQGDOXCJKILOGL-LSDHHAIUSA-N 248.366 4.091 0 40 BIAB c1ccc(C(c2ccccc2)c2ccccn2)cc1 3860438 MMXYNKLYVRNTCK-UHFFFAOYSA-N 245.325 4.262 0 40 BIAB biogenic Cc1cccc(N[C@@H](C)c2cccs2)c1 19877133 AOEQLFYQSWXJFH-NSHDSACASA-N 217.337 4.230 0 40 BIAB Cc1cc(C)c(N)c(Sc2ccccc2)c1 223779057 LRZSKXMDJHDLPT-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CC(C)c1ccc(C(=O)Cc2ccccc2)cc1 15441655 IXQBDUBHYLQTOZ-UHFFFAOYSA-N 238.330 4.235 0 40 BIAB Cc1cccc2nc(-c3cccc(Cl)c3)oc12 62533964 YVTNIPBYVJGYIX-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB CC(C)(C)c1cccc(Oc2cccc(N)c2)c1 89064969 IRDTVVQCDYVOTR-UHFFFAOYSA-N 241.334 4.359 0 40 BIAB Cc1cccc(C(=O)c2ccc(Cl)c(F)c2)c1 95916250 LILGZMOBYCTEPN-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCCC(=O)c1cc(C)c(C)cc1C 95917402 OUABZJKVJGBSAO-UHFFFAOYSA-N 218.340 4.375 0 40 BIAB CCC(CC)C(=O)c1c(C)cccc1Cl 389366636 IAANUYGXXWKARG-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CC(C)C[C@@H](C)OC(=O)CCC1CCCCC1 2045229 LNJXHLJCYJPFEN-CYBMUJFWSA-N 240.387 4.325 0 40 BIAB CCC(C)(C)C(=O)c1ccc(F)cc1Cl 2514209 SOGFYJNRZWULAM-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CC[C@H](C)c1ccc([C@H](N)c2cccs2)cc1 4218253 VBDAKYDKBDGKNF-NHYWBVRUSA-N 245.391 4.310 0 40 BIAB O[C@H](c1ccsc1)c1cc2ccccc2s1 6576396 LTDKXUBOSWUYBZ-CYBMUJFWSA-N 246.356 4.045 0 40 BIAB COc1ccc(C2=Cc3ccccc3NC=C2)cc1 20248232 NZVGTIKSOVYJBC-UHFFFAOYSA-N 249.313 4.175 0 40 BIAB Cc1cc(SC2CCCCC2)ccc1N 37684921 OOGYGQCVDMVGCA-UHFFFAOYSA-N 221.369 4.002 0 40 BIAB in-vitro Cc1ccccc1-c1ccc(Br)cc1 59075632 WXRCHIFZEUELKP-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CC[C@H](C)N(C)c1ccc(N(C)[C@@H](C)CC)cc1 4715057 BJLNXEQCTFMBTH-KBPBESRZSA-N 248.414 4.156 0 40 BIAB Cc1c(Cl)cccc1SC(F)(F)F 15442345 OABCAEKFJVLYTI-UHFFFAOYSA-N 226.650 4.260 0 40 BIAB Cc1ccc(C)c(Sc2ccccc2N)c1 19845696 CRIVZUILMMIFGY-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB c1ccc([C@H]2CCN(C3CCCCCC3)C2)cc1 95981264 AUWQRQYTERAZOO-INIZCTEOSA-N 243.394 4.199 0 40 BIAB CC[C@@H](C(=O)c1ccccc1F)c1ccccc1 164608215 VFZAVOKSHPHIOF-CYBMUJFWSA-N 242.293 4.202 0 40 BIAB Cc1cccc(Oc2c(N)cccc2Cl)c1 8730308 ABWQBDAOTPRWSU-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccs1 1696875 USFKHHRZQVOPSU-JTQLQIEISA-N 210.342 4.147 0 40 BIAB Nc1ccc(SCc2ccccc2Cl)cc1 5571938 OHVBWTFTVVPMSU-UHFFFAOYSA-N 249.766 4.215 0 40 BIAB CCC(C)(C)NCc1cc(Cl)cc(Cl)c1 37423279 OXEDGOSAVXRIJI-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB C[C@@H]1Cc2ccccc2C(CCc2ccccc2)=N1 1433937 BNTLTMLDYJYRTH-CQSZACIVSA-N 249.357 4.053 0 40 BIAB biogenic CC1(C)CCC[C@@H]2C[C@@H]2CCC(C)(C)C1=O 1646807 IJLDONZBPOELHD-NEPJUHHUSA-N 222.372 4.208 0 40 BIAB CC(C)(C)c1ccc(CNC2CCCC2)cc1 19738125 PYPZMYBMLBUSCO-UHFFFAOYSA-N 231.383 4.016 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(OC)c(C)c1 37289048 UNUZSCMROWVZII-CYBMUJFWSA-N 248.366 4.403 0 40 BIAB Clc1ccc(-c2ccc(Cl)s2)cn1 45028343 ZIDLEGDUWNLHNW-UHFFFAOYSA-N 230.119 4.117 0 40 BIAB CC[C@@H](C)C(=O)c1cccc(F)c1C(F)(F)F 575360579 JHAPZKUDYJWDEK-SSDOTTSWSA-N 248.219 4.073 0 40 BIAB CC(C)O[C@H](C)n1cccc1-c1ccccc1 116041 QFFJOJMINLATAS-CYBMUJFWSA-N 229.323 4.099 0 40 BIAB CCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1 2514207 XDVKLTVIYMKNBE-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB CCCC[C@@H](CC)C[C@@H]1CCCC[C@@H]1O 4577500 NAPNXSKYWJFVIE-RDBSUJKOSA-N 212.377 4.144 0 40 BIAB c1ccc(C2S[C@@H]3CCCC[C@H]3S2)cc1 478239 AFPXBFSEOLWRLC-VXGBXAGGSA-N 236.405 4.476 0 40 BIAB Cc1c(Cl)cccc1NCc1cccc(F)c1 19996109 KWXXHYHEVBXRNP-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC(=O)[C@@H](C)Sc1cc(Cl)ccc1Cl 35184942 IIMHMOLRGQJPEL-SSDOTTSWSA-N 249.162 4.063 0 40 BIAB Cc1ccc(C(=O)c2ccccc2Cl)c(C)c1 36940969 WUIWHKKHOULZRK-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc(C)c([C@@H](O)c2cccc(Cl)c2)c1 40248250 GSICEIMJBDKPML-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1 59995513 ZLZIWTFMKQRYNZ-UHFFFAOYSA-N 228.135 4.033 0 40 BIAB in-vitro FC(F)(F)Cc1ccc(-c2ccccc2)cc1 72265637 PXSKQADLXIFXQR-UHFFFAOYSA-N 236.236 4.458 0 40 BIAB C[C@H]1CCC[C@@H](C)[C@@H]1C(F)(F)C(F)(F)F 242649334 SBISJDQLAJADKX-JIGDXULJSA-N 230.220 4.256 0 40 BIAB CCc1cc(-c2ccccc2)nc2ccccc12 3065429 HVHYDTQYPQCTBO-UHFFFAOYSA-N 233.314 4.464 0 40 BIAB C[C@H]1CC[C@](C)(C(=O)Cc2ccccc2)C1(C)C 3845941 HIAZWIMMBMMADB-SUMWQHHRSA-N 244.378 4.261 0 40 BIAB biogenic CC(C)NCc1ccc(-c2ccccc2F)s1 34652959 XQMDGFBBBFNLBS-UHFFFAOYSA-N 249.354 4.052 0 40 BIAB in-vitro Cc1ccc(C)c([C@H](O)c2ccc(Cl)cc2)c1 42352038 NSIJSLCRBPRHTR-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB O=C(c1c(F)cccc1Cl)C1CCCCC1 95731413 HFLLWHZNZUMRRP-UHFFFAOYSA-N 240.705 4.242 0 40 BIAB CC1=CC(C)(C)Nc2c1ccc(Cl)c2C 141505165 CBHIGFLCKFTNPN-UHFFFAOYSA-N 221.731 4.256 0 40 BIAB Fc1ccccc1-c1cc2ccccc2o1 149817249 PIIKJVRPOFDPQU-UHFFFAOYSA-N 212.223 4.239 0 40 BIAB Cc1ccc(C(=O)CCc2ccccc2)c(C)c1 2516329 BMOJWSFQOCHWCN-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CCSC(=S)c1ccc(-c2ccccc2)[nH]1 5718962 GHHUDMCROSHWRC-UHFFFAOYSA-N 247.388 4.110 0 40 BIAB Cc1c(Cl)cccc1N1Cc2ccccc2C1 6328838 WFKBONDITPVUPC-UHFFFAOYSA-N 243.737 4.169 0 40 BIAB Cc1cc(NCc2ccccc2)c2ccccc2n1 18192590 FLEGBCDPZDSBDH-UHFFFAOYSA-N 248.329 4.155 0 40 BIAB CCCC[C@H](CC)C(=O)c1cc(F)cc(F)c1 165294957 KCLTYEZCFSMXKM-JTQLQIEISA-N 240.293 4.364 0 40 BIAB CC[C@H](C)Oc1cccc([C@H](C)NCC(C)C)c1 225164487 YACGLVOIRPEMTC-KBPBESRZSA-N 249.398 4.171 0 40 BIAB C1=Nc2ccccc2/C1=C\C=C\c1ccccc1 1735885 XECYSFBWKRFNAW-ZLRVCTSNSA-N 231.298 4.499 0 40 BIAB CC(C)(C)CC(=O)c1c[nH]c2cc(Cl)ccc12 36947537 UJHCPAFHTBJSQF-UHFFFAOYSA-N 249.741 4.440 0 40 BIAB Cc1ccc2nc(-c3cccc(Cl)c3)oc2c1 73639027 AGOWEGGKTUCTFZ-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB Cc1cc(C(=O)c2ccc(F)cc2)ccc1Cl 95916495 OTDGHTMBFRVJQE-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB O=C(c1c[nH]c2ccc(F)cc12)C1CCCCC1 111683203 YYUAHCASZQTBKQ-UHFFFAOYSA-N 245.297 4.070 0 40 BIAB O=C1c2cccc3cccc(c23)N1c1ccccc1 357890 JSFJWOHETIOYNN-UHFFFAOYSA-N 245.281 4.132 0 40 BIAB CC(C)[C@@H](NC1CCCCC1)c1ccccc1 2027711 BUNCMRCBZVMPEI-MRXNPFEDSA-N 231.383 4.306 0 40 BIAB CC/C(=C/c1cccc(OC)c1)c1ccncc1 13284103 FTSSJVKQVIXQEW-KAMYIIQDSA-N 239.318 4.041 0 40 BIAB CCN(CC)c1ssc(=S)c1Cl 15084435 ATHQGYRPAAQESM-UHFFFAOYSA-N 239.818 4.039 0 40 BIAB Cc1ccc(F)cc1C(=O)c1ccc(Cl)cc1 52138466 YEDGWNAZBDXYGJ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Fc1ccc([C@@H]2C[C@H]2c2ccccc2)cc1 3163543 GFSDVNWJHOWQDT-GJZGRUSLSA-N 212.267 4.097 0 40 BIAB biogenic CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@@H]1[C@H]2C 4024522 NNHYOOCXPLESAS-CTTHYATASA-N 242.362 4.222 0 40 BIAB biogenic Oc1cccc(/C=C/c2ccc3ccccc3n2)c1 5931239 RZENAZZCHMPRHI-CSKARUKUSA-N 247.297 4.111 0 40 BIAB CCCCC(=O)c1ccc2cc(OC)ccc2c1 26893802 ZYCPDYWEUPMTNT-UHFFFAOYSA-N 242.318 4.221 0 40 BIAB CC(C)c1ccc(C(=O)Cc2cccs2)cc1 38126034 HKMZLCGHFAPSNP-UHFFFAOYSA-N 244.359 4.297 0 40 BIAB CCCCc1ccc2nc(Cl)sc2c1 2455701 SSUPEVCQYJQGQC-UHFFFAOYSA-N 225.744 4.292 0 40 BIAB in-vitro FC(F)CSc1ccc2ccccc2c1 95951096 FOHLOOKPMQUXLN-UHFFFAOYSA-N 224.275 4.197 0 40 BIAB CCc1ccc(Oc2ccc(Cl)cc2N)cc1 14629421 DJOCMIYLDBQJBE-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB Cc1cc2c(cc1C)[C@@H]1[C@H]3[C@@H]2c2ccccc2[C@H]31 100821925 YTEILTGOYVJAMB-OWSLCNJRSA-N 232.326 4.260 0 40 BIAB CCCCN(CCCC)C(=N)c1ccccc1C 1583657 ZBNNRYQFELSKEJ-UHFFFAOYSA-N 246.398 4.223 0 40 BIAB CC(C)CCNCc1ccc(Cl)c(Cl)c1 13718191 MGPARZLCQFPJOU-UHFFFAOYSA-N 246.181 4.129 0 40 BIAB CCOC(=O)/C(C)=C\C=C(\C)CCC=C(C)C 17023612 HXSODUMDSWIBOR-WGYBXSNTSA-N 236.355 4.189 0 40 BIAB C[C@H](N[C@H](C)c1ccccc1)c1ccccc1F 19878313 ZZXAHUZHXSXCSK-OLZOCXBDSA-N 243.325 4.238 0 40 BIAB CCCCOc1ccc(-c2ccc(O)cc2)cc1 34514851 MWWKMFTXNBHVJT-UHFFFAOYSA-N 242.318 4.238 0 40 BIAB CCCCC[C@H](C)Nc1ncnc2ccccc12 42571844 GDAKJSLFNPESMT-LBPRGKRZSA-N 243.354 4.011 0 40 BIAB Cc1cc(C(=O)CCC2CCCC2)ccc1F 94073492 QBLFRUSJQCAMPT-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB CSC1=NC2(CCCCC2)Cc2ccccc21 191044 UZOCPHMRKUGGRG-UHFFFAOYSA-N 245.391 4.055 0 40 BIAB CCC(=O)OC1CCC(C2CCCCC2)CC1 1866939 WJMIVYUHVCNLKI-UHFFFAOYSA-N 238.371 4.079 0 40 BIAB C/C=C(/C)C(=O)OCC[C@H](C)CCC=C(C)C 5132512 UCFQYMKLDPWFHZ-KKMLBMJLSA-N 238.371 4.268 0 40 BIAB CCCc1c(C)[nH]c2c(C)cccc2c1=S 6533505 PQKMOSRCAMKYCP-UHFFFAOYSA-N 231.364 4.467 0 40 BIAB Cc1ccc(Oc2cc(C)ccc2Cl)c(N)c1 14629590 JVIOWJNYKUPPGP-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CC(C)[C@@H](C)NCc1ccc(Cl)c(Cl)c1 20305339 LERNFONGJWMQJN-SECBINFHSA-N 246.181 4.128 0 40 BIAB Cc1ccc(C(=O)c2cc3ccccc3o2)s1 20362300 YFNDWKGKIXYSIR-UHFFFAOYSA-N 242.299 4.034 0 40 BIAB CC[C@@H](C)[C@@H](C)Nc1cccc(SC)c1 21796623 UTEWWPYTTMHTSN-GHMZBOCLSA-N 223.385 4.255 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(C)c1Cl 233272509 GNRCLWBWJVTAJC-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB Cc1csc(-c2ccccc2)cc1=S 481507 CYVMCCCADPZRPX-UHFFFAOYSA-N 218.346 4.453 0 40 BIAB CCOC(/C=C(/C)CCC=C(C)C)OCC 2036970 NTXGFKWLJFHGGJ-QBFSEMIESA-N 226.360 4.078 0 40 BIAB endogenous,in-man CC(C)c1cccc(NC(=O)c2cccs2)c1 14597704 JIGHYAYCRYZTDK-UHFFFAOYSA-N 245.347 4.124 0 40 BIAB O=C(CCC1CCCC1)c1ccccc1Cl 167814166 QEKIKALXSZMGME-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB Cc1ccc(C(F)(F)c2ccccc2)cc1 1673739 XRPWOFFDNMCYGY-UHFFFAOYSA-N 218.246 4.135 0 40 BIAB CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)c1ccccc1O 4023028 LIZPVLROUSCWGB-OZVIIMIRSA-N 230.351 4.106 0 40 BIAB Fc1cccc(-c2cccc3ccccc23)n1 91364317 AZEZRGXXIDTPKE-UHFFFAOYSA-N 223.250 4.041 0 40 BIAB O[C@H]1C[C@H]2CCCC[C@H]2C[C@H]1C1CCCCC1 104198058 PEYQURPOCQODNT-FZKCQIBNSA-N 236.399 4.144 0 40 BIAB CCCC(CCC)C(=O)c1sccc1C 132903469 WWIFLWFSWQZAPL-UHFFFAOYSA-N 224.369 4.456 0 40 BIAB FC(F)c1cnc(-c2ccc(Cl)cc2)s1 575629270 OENYCWNNMJBAMN-UHFFFAOYSA-N 245.681 4.401 0 40 BIAB O=C(CCC1CCCCC1)OCc1ccccc1 1586583 JIKDSOVXTMTDKT-UHFFFAOYSA-N 246.350 4.090 0 40 BIAB CCC[C@@H]1OC2(CCC(C)CC2)OC[C@H]1CC 1670464 KNEXJUKDVBTYRE-FUUBYGMNSA-N 240.387 4.135 0 40 BIAB c1cnc2c(c1)CCCCCCCCCC2 2141030 KEOGXNQAWCDJJN-UHFFFAOYSA-N 217.356 4.301 0 40 BIAB Cc1cc(Oc2ccccc2C(C)C)ccc1N 14630816 FOYMWBDDKGZMLT-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCCN[C@H](C)c1ccccc1OC1CCCC1 34821300 BFULSYFYJFFEFX-CYBMUJFWSA-N 247.382 4.069 0 40 BIAB COc1cccc(/C2=C\CCCCCC2)c1 104130241 WFESVSNXBREZRF-JYRVWZFOSA-N 216.324 4.433 0 40 BIAB Cc1cc(Cl)ccc1C(=O)Cc1ccccc1 235737076 ZOZGFJYYLZPGMD-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB C=C(C)C(=O)c1ccc(C(F)(F)F)cc1Cl 390147324 RQTIOJLEIZVNLQ-UHFFFAOYSA-N 248.631 4.118 0 40 BIAB CC(C)=CCC/C(C)=C/C1OCC(C)(C)CO1 518935 SWMSVAUOTBOQRU-UKTHLTGXSA-N 238.371 4.078 0 40 BIAB biogenic CCC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1 1866941 YSDKJGIPGJKMSR-UONOGXRCSA-N 238.371 4.079 0 40 BIAB c1ccc(-c2ccncc2-c2ccccc2)cc1 14982774 WTWBOYYHZXYFER-UHFFFAOYSA-N 231.298 4.416 0 40 BIAB CCCCC[C@H](C)NN[C@H](C)CCCCC 19167519 MDZLHCJCSRUVGL-OKILXGFUSA-N 228.424 4.018 0 40 BIAB Cc1cc(C)c(C)c(C(=O)C(C)(C)C)c1C 34976451 WUQDZWBTTBPPDW-UHFFFAOYSA-N 218.340 4.149 0 40 BIAB Fc1ccc(-c2cc3ccccc3o2)cc1 36456472 NNKOXOJYMOLKIP-UHFFFAOYSA-N 212.223 4.239 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(F)cc1F 36940625 UNNGGHBCCXXPEY-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB CC(=S)Nc1csc(-c2ccccc2)c1 320887 UBHMUAYLQBVGEM-UHFFFAOYSA-N 233.361 4.174 0 40 BIAB CCNc1ccc2oc3ccccc3c2c1 3268039 CMCBTGFWBVZNEQ-UHFFFAOYSA-N 211.264 4.018 0 40 BIAB Fc1cccc(CNc2cccc(Cl)c2)c1 19920296 VIEWVAVVWXLPST-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB Cc1ccccc1C(=O)c1ccc(Cl)cc1C 78066653 VZIQDRZAQCBKLB-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc(OC2CCCCCCC2)c(N)c1 8702589 AXCNGRDLZWOROY-UHFFFAOYSA-N 233.355 4.069 0 40 BIAB CC[C@@H](C)CN[C@H](C)c1cc2ccccc2o1 37070853 FEVSNISPYSCSHC-VXGBXAGGSA-N 231.339 4.130 0 40 BIAB C[C@@H]1CC(C)(C)N=C([C@H](C)CC(C)(C)C)O1 1761576 GCUOSXNJQNDJQT-GHMZBOCLSA-N 225.376 4.045 0 40 BIAB CC(C)c1ccc(N2Cc3ccccc3C2)cc1 6317707 XWDDIRJJOUQOGF-UHFFFAOYSA-N 237.346 4.330 0 40 BIAB FC(F)(F)c1ccccc1-c1cccs1 16450638 NVBHGLPPUFLZJE-UHFFFAOYSA-N 228.238 4.434 0 40 BIAB Cc1cc(C)c2oc(-c3ccccc3C)nc2c1 22335587 RPLCJTJQCNXFRL-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CC(C)(C)CC(=O)c1ccc(Cl)c(F)c1 43210792 QFVHFSOEAYHAAG-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCC(O)(CC)c1ccc(Cl)c(Cl)c1 53146737 ZCMZSKSQVNYXDB-UHFFFAOYSA-N 233.138 4.001 0 40 BIAB C[C@@H](NCc1ccccc1)C1CCCCCC1 87492702 FYVVNPUXKJHWQN-CQSZACIVSA-N 231.383 4.135 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(C(F)(F)F)c1 165238218 JPQGKBQAFZSLIX-SECBINFHSA-N 244.256 4.324 0 40 BIAB COc1cccc2c1Nc1ccccc1C2(C)C 16605556 ZNOQJUUQBHQARO-UHFFFAOYSA-N 239.318 4.078 0 40 BIAB CCOc1cccc(CNc2ccccc2C)c1 33469305 FIOUJASJPCZIBX-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB CCCCN1CCCC[C@@H]1c1cccs1 72221658 WYACNTGGCJTKBT-GFCCVEGCSA-N 223.385 4.075 0 40 BIAB CCC[C@@](C)(O)c1ccc(Cl)c(Cl)c1 86336411 BIGAGDINIRPMIV-LLVKDONJSA-N 233.138 4.001 0 40 BIAB CC[C@@H](C)n1c(CO)ccc1CC1CCCCC1 226023851 OSTBUOBBPWRTPN-CYBMUJFWSA-N 249.398 4.074 0 40 BIAB Cn1c(-c2ccccc2)ccc1-c1ccccc1 4015314 CNXLEHWIVPHGNP-UHFFFAOYSA-N 233.314 4.359 0 40 BIAB O=C(c1ccc(-c2ccccc2)cc1)C1CCC1 36940705 WVMLPWATKCWICQ-UHFFFAOYSA-N 236.314 4.336 0 40 BIAB CCCC/C=C\[C@@](F)(Cl)C(F)(F)Cl 71610502 NEFLHKGXWFDDQU-RBSILHGTSA-N 235.076 4.469 0 40 BIAB C1CC[C@@H]2[C@H](C1)C21CC12[C@@H]1CCCC[C@H]12 169683781 MYPLXQOKAVQVOZ-PSSVGPPCSA-N 202.341 4.003 0 40 BIAB [CH2]/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C 223575535 PAULSORGBNHDDB-UHFFFAOYSA-N 229.343 4.414 0 40 BIAB CCC(CC)C(=O)c1cc(F)c(Cl)c(F)c1 382674005 IPXVMQMNIQGJMB-UHFFFAOYSA-N 246.684 4.237 0 40 BIAB Cc1cc(Cl)ccc1NCc1cccs1 8549196 UPWRZPHDHBHVEL-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB CCC(C)(C)C(=O)c1cccc2ccccc12 79904011 IKYXKYQUGNGESM-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB CCSc1cc(Cl)cc(Cl)c1 95729647 BKIFTVBHSIDEFO-UHFFFAOYSA-N 207.125 4.105 0 40 BIAB Clc1nc2ccccc2nc1-c1cccs1 160638 FBYUCZXMDOQOSS-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CCCCC(O)(CCCC)CCCC 1587722 RWKMYNWNESNJQQ-UHFFFAOYSA-N 200.366 4.288 0 40 BIAB CCCCCC[C@@H]1OCC(C)(C)[C@H](C(C)C)O1 1672413 RRTCDNTVZHNNIU-KGLIPLIRSA-N 242.403 4.381 0 40 BIAB CCCC[C@H](CC)C(=O)Nc1ccc(C)cc1C 2057658 MLTKJVPYVDKLDA-AWEZNQCLSA-N 247.382 4.458 0 40 BIAB CCCCC[C@@H](C)c1ccc(O)c(C)c1 5550877 ZMAWSFRVKHOOJU-LLVKDONJSA-N 206.329 4.384 0 40 BIAB CC[C@H](C)CCCCCCCCC(=O)OC 14591142 TXYNTTGOJGLDCB-ZDUSSCGKSA-N 228.376 4.326 0 40 BIAB biogenic Cc1ccc(Cl)c(Oc2ccccc2N)c1 14629131 YCSFYYBDZVSUCB-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC[C@H](C)C(=O)c1c(C)c(C)cc(C)c1C 34976454 ZBWXNCMGMWDXCF-VIFPVBQESA-N 218.340 4.149 0 40 BIAB Cc1ccccc1C(F)(F)c1ccccc1 77011770 GWCDDVVRTZXICP-UHFFFAOYSA-N 218.246 4.135 0 40 BIAB Cc1ccc(-c2ccc(S)cc2)cc1C 95728300 FAMDVCDHMWSFGV-UHFFFAOYSA-N 214.333 4.259 0 40 BIAB CSCCC(=O)c1ccc(C)c2ccccc12 382677353 XZENOMIUCDWFLE-UHFFFAOYSA-N 244.359 4.084 0 40 BIAB Fc1cc(C2CC2)ccc1-c1ccccc1 1857793647 REUWEKKHGVYJAO-UHFFFAOYSA-N 212.267 4.370 0 40 BIAB CC(=O)C1CCC(c2ccc(Cl)cc2)CC1 21985244 FLHSIPCMAJDSGB-UHFFFAOYSA-N 236.742 4.203 0 40 BIAB CCC[C@@H](C)C(=O)c1cc(C)c(C)cc1C 168457405 CJVGWQVUGVKITC-SNVBAGLBSA-N 218.340 4.231 0 40 BIAB CC[C@@H](C)C(=O)Oc1cc(C)ccc1C(C)C 5922055 NBUBCJBQVQEAAC-GFCCVEGCSA-N 234.339 4.070 0 40 BIAB biogenic Cc1ccc(Nc2ccc(C)cc2C)cc1 34546276 LAQZTCAFWPQEQO-UHFFFAOYSA-N 211.308 4.355 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(C(C)C)cc1 36819442 OPQFEOPQRFCHCM-GFCCVEGCSA-N 218.340 4.429 0 40 BIAB CC(C)CC(=O)c1cc(Cl)cc(F)c1Cl 389415735 UQSWRZHCOWQXKH-UHFFFAOYSA-N 249.112 4.361 0 40 BIAB Cc1cc2nc(SCCC(C)C)[nH]c2cc1C 483338 CNGOYWKPBXPKPJ-UHFFFAOYSA-N 248.395 4.318 0 40 BIAB C[C@H]1CC(C)(C)N=C([C@@H](C)CC(C)(C)C)O1 1761570 GCUOSXNJQNDJQT-QWRGUYRKSA-N 225.376 4.045 0 40 BIAB C(=C\c1ccc2ccccc2n1)\c1ccccc1 4774208 RLGKSXCGHMXELQ-BENRWUELSA-N 231.298 4.405 0 40 BIAB in-vitro C/C=C\C(=O)O[C@H](C)CC[C@@H](CC)CCCC 16892668 SCEAGJUTZZUFLO-CHOOUNKSSA-N 240.387 4.491 0 40 BIAB Cc1nc2ccccc2n1C/C=C\c1ccccc1 33316345 ASNMRXAYAVNIHS-YFHOEESVSA-N 248.329 4.058 0 40 BIAB CCCCN[C@@H](C)c1cccc(OCCCC)c1 225163540 ZIKPRDBAYXFHKB-AWEZNQCLSA-N 249.398 4.316 0 40 BIAB Nc1cc(-c2ccc(C(F)(F)F)cc2)cs1 242495960 GVCDGOIHDZHLMS-UHFFFAOYSA-N 243.253 4.016 0 40 BIAB CC(=O)c1ccc([C@H]2C[C@@H]2c2ccccc2)cc1 1556157 RGLSLMAODDWWGI-IAGOWNOFSA-N 236.314 4.160 0 40 BIAB CC(C)(C)Sc1nc2ccccc2s1 1736309 OBNJMMOIUUIFCV-UHFFFAOYSA-N 223.366 4.187 0 40 BIAB Cc1ccc(-c2nc3ccc(F)cc3s2)cc1 38675840 QGUVXHMDEXYTBL-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB CCC(CC)C(=O)c1ccc(C(F)(F)F)cc1 82072600 AWRWYXXYTNEINP-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB Cc1ccccc1-c1nc2ccccc2s1 2168721 AMWVFOHECZHTQT-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB in-vitro CC(=O)CCCCSc1cccc(Cl)c1 54185837 DUINQFPRGTWULD-UHFFFAOYSA-N 242.771 4.191 0 40 BIAB CCC[C@@H]1CCC[C@]12CCc1ccccc1C2=O 1600814 YIJHUFFRQGRDNY-PBHICJAKSA-N 242.362 4.402 0 40 BIAB Cc1cc(F)cc(C(=O)c2cccc(Cl)c2)c1 43210177 VBSJSSKSGVJLFF-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccccc1C(=O)C1CCCCCC1 82369549 AQFKPIGMEDYZPH-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB Cc1ccc(-c2cccc(S)c2)cc1C 95728303 HXAHIHPBVBIEGT-UHFFFAOYSA-N 214.333 4.259 0 40 BIAB CC(C)(C)[C@H]1CC(C(=O)O)C[C@H](C(C)(C)C)C1 360338 SDBIAEILEIYIMG-RYUDHWBXSA-N 240.387 4.196 0 40 BIAB Cc1ccc([C@H](C)Nc2ccccc2)s1 19879654 IDEDNQUTYIMLTQ-NSHDSACASA-N 217.337 4.230 0 40 BIAB Fc1ccc(SCCNc2ccccc2)cc1 48937093 FBPGBNZQLHKKLS-UHFFFAOYSA-N 247.338 4.030 0 40 BIAB in-vitro c1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1 71980946 JWLJTGBQLLUFIR-UHFFFAOYSA-N 226.323 4.124 0 40 BIAB CC[C@H](c1ccccc1)N1CCCCCC1 95957100 QVLRPASXKMKQHB-OAHLLOKOSA-N 217.356 4.014 0 40 BIAB CCC(C)(C)C(=O)c1ccccc1SC 2514186 PCAQAYJCAPMOCZ-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB Cc1cc(C)cc(C(=O)C2CCCCC2)c1 2514412 BPRJMVMGFVIHLK-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB Clc1ccc2oc(-c3cccs3)nc2c1 4546730 PSSAXTCZHXMOBW-UHFFFAOYSA-N 235.695 4.210 0 40 BIAB C[C@H]1C[C@H]2[C@@H](CC1=O)C(C)(C)CCC2(C)C 4578553 HAPDRSVNEVCRKW-SDDRHHMPSA-N 222.372 4.064 0 40 BIAB Clc1cccc(Cn2ccc3ccccc32)c1 6080280 MLPYRRKSOFSWLZ-UHFFFAOYSA-N 241.721 4.343 0 40 BIAB Fc1ccc2c(C3CCCCC3)c[nH]c2c1 98213764 DFLFYHOIFVTBOH-UHFFFAOYSA-N 217.287 4.355 0 40 BIAB Fc1ccc2sc3ccccc3c2c1 2539167 BPLYKMXTWAGZAL-UHFFFAOYSA-N 202.253 4.194 0 40 BIAB O=C(c1ccc2ccccc2c1)C1CCCC1 54439897 SXOAWTFLZSBXKD-UHFFFAOYSA-N 224.303 4.213 0 40 BIAB C[C@H]1CC[C@H]2[C@@H](C1)Nc1ccccc1C2(C)C 4729049 PIGHVUCWIPFICY-CORIIIEPSA-N 229.367 4.195 0 40 BIAB Clc1ccc(CNC2CCCCCC2)cc1 16401544 HHJKJKSKQZJOOI-UHFFFAOYSA-N 237.774 4.152 0 40 BIAB CCCC(CCC)C(=O)c1ccc(C)cc1 132901650 DIMIBGCMICYNSQ-UHFFFAOYSA-N 218.340 4.394 0 40 BIAB Cc1cc(Sc2ccccc2)c(C)cc1N 223782165 RZJOXYLTJVLFQS-UHFFFAOYSA-N 229.348 4.037 0 40 BIAB CC(C)C[C@H](C)Oc1nc2ccccc2s1 405646 NPDQWUXWQAEKDO-JTQLQIEISA-N 235.352 4.110 0 40 BIAB CCCCCCc1ccc(O)c2ncccc12 5463093 UPTMMTDUPRMBKO-UHFFFAOYSA-N 229.323 4.063 0 40 BIAB O/C(=C(/Cl)c1ccccc1)c1ccccc1 104358470 ZBVKLMLESVDJIH-BUHFOSPRSA-N 230.694 4.309 0 40 BIAB CC1=CC[C@]23[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@H]13 299888790 XUEHVOLRMXNRKQ-GZBLMMOJSA-N 204.357 4.271 0 40 BIAB FCc1cc2cc(Cl)ccc2nc1Cl 685937060 IFXWRTXVJDQRMK-UHFFFAOYSA-N 230.069 4.011 0 40 BIAB CC(=S)Nc1ccc(Nc2ccccc2)cc1 289529 UFDFASRPMMPFAC-UHFFFAOYSA-N 242.347 4.189 0 40 BIAB Clc1ccc(NCc2cccs2)cc1 814516 NOBLAMQSELKZSA-UHFFFAOYSA-N 223.728 4.014 0 40 BIAB COc1ccc2c(C)c(C3CCCC3)cnc2c1 1566864 ACDRFAUBBFRORF-UHFFFAOYSA-N 241.334 4.209 0 40 BIAB CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 5037446 STRABSCAWZINIF-RBSFLKMASA-N 222.372 4.064 0 40 BIAB biogenic,in-vitro CCCC(CCC)C(=O)Nc1ccc(C)cc1 8714266 NQXHQIJOUSXWHL-UHFFFAOYSA-N 233.355 4.150 0 40 BIAB CC[C@@H](C)N[C@H](C)c1ccc(Cl)c(Cl)c1 19882861 DQJVZIILUSGFCK-RKDXNWHRSA-N 246.181 4.443 0 40 BIAB CCCC(CCC)C(=O)c1ccc(F)c(F)c1 211736053 ZGIIVQNKBQYEDN-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB CCN(CC)c1ccc2c(Cl)csc2c1 228960359 GNGKGVXWPCMZRF-UHFFFAOYSA-N 239.771 4.401 0 40 BIAB Cc1ccc(C(=O)C(C)(C)CCl)cc1Cl 382696860 LDZZHXFGPGWNHQ-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB CC(C)OC(=O)/C=C/CCCC1CCCCC1 1596165 PMEJSWKRYCOGFU-XYOKQWHBSA-N 238.371 4.245 0 40 BIAB CCCCC[C@@H](C)NC(=O)c1ccc(C)c(C)c1 2088218 JYXQENDVZSKDHE-CQSZACIVSA-N 247.382 4.002 0 40 BIAB Cc1ccccc1NC(=O)C1=C(Cl)CCCC1 8757446 UGPFJASRWGOWJH-UHFFFAOYSA-N 249.741 4.000 0 40 BIAB C1=Nc2ccccc2/C1=C\c1cccs1 17023429 SAXUTZHDWGHXBA-NTMALXAHSA-N 211.289 4.005 0 40 BIAB CSc1cccc(-c2ccc(F)cc2)c1 28365221 DFJIDXPKQCOLEP-UHFFFAOYSA-N 218.296 4.215 0 40 BIAB CC1(C)CCSC(/C=C\c2ccccc2)=N1 29589907 JNTQZYJXSXRQBP-HJWRWDBZSA-N 231.364 4.014 0 40 BIAB O=C(O)c1cc(-c2ccccc2)cc2ccccc12 39020920 ODWRVCWITIGQHX-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CCCc1ccc(-c2cccc(F)c2)cc1 79629813 HBTYBYGYVNHHBF-UHFFFAOYSA-N 214.283 4.445 0 40 BIAB Cc1ccc2c(c1N)[C@@H](C)CC21CCCCC1 1308744 CAILETNEDRFLJN-LBPRGKRZSA-N 229.367 4.286 0 40 BIAB CCCC[C@H](CC)C/C=C(\C)OC(C)=O 1562436 AWJAMHMDEHFHNX-STRFDMGBSA-N 212.333 4.060 0 40 BIAB C[C@H](Oc1ccccc1)n1ccc2ccccc21 5335992 IMMRQLUFVALVAE-ZDUSSCGKSA-N 237.302 4.239 0 40 BIAB CCCCOc1ccc(Cl)c2cccnc12 6853560 FPVFAGBRVHMNGZ-UHFFFAOYSA-N 235.714 4.067 0 40 BIAB O=C(Nc1ccccc1)O[C@H]1CC=CCCCC1 17430117 BUMNXLQIAHTLSM-AWEZNQCLSA-N 245.322 4.124 0 40 BIAB CC[C@H](C)C(=O)c1ccc2cc(OC)ccc2c1 49955634 LUGUWKYVZYNSOJ-NSHDSACASA-N 242.318 4.077 0 40 BIAB Cc1ccc(C(=O)C(C)(C)C)c2ccccc12 79904051 FKGXGHMIXIWZHV-UHFFFAOYSA-N 226.319 4.377 0 40 BIAB CCCCCCC(=O)c1ccc(C)c(C)c1 95916845 LUJYPXPHXASELQ-UHFFFAOYSA-N 218.340 4.457 0 40 BIAB CC1(C)O[C@@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@H]23 2116351 IKOLIGYNXYWECM-OFSOMGBPSA-N 242.362 4.224 0 40 BIAB Cc1cccc(CCC(=O)C2CCCCC2)c1 2516424 CTBWFHKRYPYYBA-UHFFFAOYSA-N 230.351 4.077 0 40 BIAB C/C=C\C(=O)O[C@H](C)CC[C@H](CC)CCCC 16892666 SCEAGJUTZZUFLO-MVUUYHCISA-N 240.387 4.491 0 40 BIAB CCCCC[C@@H](C)NN[C@H](C)CCCCC 19167524 MDZLHCJCSRUVGL-ZIAGYGMSSA-N 228.424 4.018 0 40 BIAB Cc1ccc(NCc2cccc(F)c2)cc1C 19920064 DJRTUQJJFMHJHC-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Cc1ccc(F)cc1C(=O)c1ccccc1Cl 52138424 FGVRYFRPQWWUGA-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Clc1nc2ccccc2c(Cl)c1Cl 157946 OVAXVANZWJUQBI-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB Cc1cccc(C(=O)c2ccc(Cl)cc2)c1C 36941652 KDQAUGFBCQUWQB-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB FC(F)c1ccc(Cl)c(C(F)(F)F)c1 66323211 XZXGQGCDRSFMHU-UHFFFAOYSA-N 230.563 4.296 0 40 BIAB O=[PH](C1CCCCC1)C1CCCCC1 150339440 LMZHXYGJIFEDSC-UHFFFAOYSA-N 214.289 4.212 0 40 BIAB Clc1cccc2cc(-c3ccccc3)[nH]c12 1517160 KJCITCNQWWFFQM-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB Cc1sc2ccc(Br)cc2c1C 4610842 JURDOBDEMXJNMU-UHFFFAOYSA-N 241.153 4.281 0 40 BIAB O=C(CCCCC1CCCCC1)c1ccccn1 43210461 ZPPNNIFZKKXNHS-UHFFFAOYSA-N 245.366 4.405 0 40 BIAB CC(C)=CCC/C(C)=C/C(=O)OCCC(C)C 44710087 UYYJNVGFCCTXSK-SDNWHVSQSA-N 238.371 4.268 0 40 BIAB FC(F)(F)c1cccc(Cc2ccccc2)c1 77011727 SHNGXCGDFPNOCG-UHFFFAOYSA-N 236.236 4.296 0 40 BIAB CC1CCC(SCc2ccccc2)CC1 1686374 PNGGKUFOUMDKDM-UHFFFAOYSA-N 220.381 4.499 0 40 BIAB Cc1ccccc1OCc1ccccc1Cl 1712845 IHYZWWDNYHDOPZ-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB CC(C)(C)SCCSC(C)(C)C 2389854 HPSWXOHTKYJSJJ-UHFFFAOYSA-N 206.420 4.050 0 40 BIAB in-vitro Cc1ccc(N)c(Oc2ccccc2C(C)C)c1 14629731 IDMRWBNNBDTNBY-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB Cc1ccc(N)c(Oc2cccc(C(C)C)c2)c1 14629759 JENKAVGTMAXVPL-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB c1ccc2c(c1)[C@H]1CCCC3CCC[C@@H]2C31 54962130 KGAWXQOQEZMKII-ZDELEMRZSA-N 212.336 4.468 0 40 BIAB Fc1ccc(CCCCC(F)(F)F)cc1 66329359 ZDNVDNUPMPJJTI-UHFFFAOYSA-N 220.209 4.101 0 40 BIAB CCCCCSc1ccccc1S 95739510 FQUHUABRILBZCP-UHFFFAOYSA-N 212.383 4.258 0 40 BIAB c1ccc2c(c1)NC1(CCCCCC1)S2 62399 PKPWMKHYIZRSHT-UHFFFAOYSA-N 219.353 4.255 0 40 BIAB CC[C@@H](C)c1ccccc1NC(=O)CC(C)C 568868 WDTWQSWAMVBRHC-GFCCVEGCSA-N 233.355 4.185 0 40 BIAB CC1=NC2(CCCCCC2)Cc2ccccc21 1024352 SCPQSEUKSNMINR-UHFFFAOYSA-N 227.351 4.145 0 40 BIAB CC(=O)c1cc(-c2ccccc2)nc2ccccc12 1593686 OVNIWCRPJILPRK-UHFFFAOYSA-N 247.297 4.104 0 40 BIAB ClC(Cl)=C(Cl)c1ccccc1 1678642 SVHAMPNLOLKSFU-UHFFFAOYSA-N 207.487 4.029 0 40 BIAB c1ccc(CN2CCCCc3ccccc32)cc1 1728249 HAVYCYXLAGCLGF-UHFFFAOYSA-N 237.346 4.030 0 40 BIAB Cc1nc(NC(C)(C)C)sc1-c1ccccc1 6601186 YDXGEWYUIFCEIH-UHFFFAOYSA-N 246.379 4.329 0 40 BIAB CCCCC[C@H](C)Oc1ccc(N)cc1Cl 8730325 VLHOUKUGOXYECR-JTQLQIEISA-N 241.762 4.270 0 40 BIAB CCC(CC)Nc1ccc(SC)cc1 19906391 HEXYPRIUJCBVOI-UHFFFAOYSA-N 209.358 4.009 0 40 BIAB c1ccc(CN2CCC[C@H]2c2ccsc2)cc1 46088118 ZBSPDJYGNYFPGE-HNNXBMFYSA-N 243.375 4.085 0 40 BIAB CC1=CC(C(F)(F)F)(C(F)(F)F)CCC1 98174970 VJXOKVVSXAHCPK-UHFFFAOYSA-N 232.167 4.228 0 40 BIAB Cc1cc(Cl)ccc1N1Cc2ccccc2C1 559638 MEUIALNKJFWHSS-UHFFFAOYSA-N 243.737 4.169 0 40 BIAB C(=C/c1nc2ccccc2s1)\c1ccco1 4193824 AFRUGJJACMRIPF-BQYQJAHWSA-N 227.288 4.060 0 40 BIAB c1ccc(Oc2ccc(N3CCCC3)cc2)cc1 13945761 VQLFZBMWNNFMSS-UHFFFAOYSA-N 239.318 4.079 0 40 BIAB CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CC[C@@H]3C(C)C 103280903 VLXDPFLIRFYIME-ARILJUKYSA-N 204.357 4.271 0 40 BIAB CC1(C)CCC[C@H]2C[C@H]2CCC(C)(C)C1=O 1646804 IJLDONZBPOELHD-NWDGAFQWSA-N 222.372 4.208 0 40 BIAB CCCc1sc(C)nc1-c1ccc(F)cc1 6274365 KWGUTXSJNHPYEC-UHFFFAOYSA-N 235.327 4.210 0 40 BIAB CC(=O)CC(C)(C)c1ccc(C(C)(C)C)cc1 11631285 QICHWLSPYFBSHV-UHFFFAOYSA-N 232.367 4.241 0 40 BIAB Cc1cc(Oc2cccc(Cl)c2)ccc1N 14630834 BYZNLAUFYLGCOH-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB in-vitro CC[C@@H](C(=O)c1ccsc1)c1ccccc1 168426417 QRLDBBYKEFNMQP-CYBMUJFWSA-N 230.332 4.125 0 40 BIAB Cc1ccc(Cl)c(C(=O)CC(C)(C)C)c1 306863236 ILHIECMKBRZSHA-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB c1ccc(-c2cn3ccc4ccccc4c3n2)cc1 189087 LKENZGMGOAVEHZ-UHFFFAOYSA-N 244.297 4.155 0 40 BIAB C/C=C/C=C\CCCCCCCOC(C)=O 5823537 NTKDSWPSEFZZOZ-ICWBMWKASA-N 224.344 4.022 0 40 BIAB in-vitro Clc1ccc(CSCc2ccccc2)cn1 19845471 URJYNRQRCBILLP-UHFFFAOYSA-N 249.766 4.168 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(OC)cc1C 164533517 SILNSDGXLDPISJ-CYBMUJFWSA-N 248.366 4.403 0 40 BIAB Clc1nc(-c2ccsc2)nc2ccccc12 8155944 NFTIZFGLNIBYCF-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CC(C)(C)C(=O)CSc1ccccc1Cl 35182211 AUINXHJBIKLSTA-UHFFFAOYSA-N 242.771 4.047 0 40 BIAB C[C@@H]1[C@@H]2C[C@H](C[C@H]2c2ccccc2O)C1(C)C 100770308 RJZHQMOKFMOSQY-RFHZTLPTSA-N 230.351 4.178 0 40 BIAB CC(C)CN[C@@H](C)c1ccccc1OCC(C)C 225159394 XZUZMQOBMSKQOX-AWEZNQCLSA-N 249.398 4.028 0 40 BIAB CCC(C)(C)C(=O)c1cccc(SC)c1 382676900 VRXMVNJTHVIKBG-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB CCCC[C@H](CC)COC(=O)[C@@H](C)CCC 1768549 URLXXEYFQAJCPZ-STQMWFEESA-N 228.376 4.182 0 40 BIAB CCCCCn1c(C)cc2ccccc21 59623758 GBWXBGHPYIJYPV-UHFFFAOYSA-N 201.313 4.140 0 40 BIAB Cc1cccc(-c2cccc(Br)c2)c1 63457954 VIXCLEUVOBRQQI-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CC[C@H](C)C(=O)c1cc(Cl)cc(F)c1Cl 308792464 DSYVQHJPDFTCML-LURJTMIESA-N 249.112 4.361 0 40 BIAB O=C(Sc1ccccc1)c1ccccc1Cl 361484 WFXJPKKRXBIDGA-UHFFFAOYSA-N 248.734 4.273 0 40 BIAB c1ccc(CPCc2ccccc2)cc1 2559889 SBWJERDWKYNUFP-UHFFFAOYSA-N 214.248 4.065 0 40 BIAB Cc1cccc([C@@](C)(O)C(C)(C)CC(C)C)c1 3046223 SFHDMWNIGFLBIG-MRXNPFEDSA-N 234.383 4.275 0 40 BIAB CCSc1ccc(SC(F)(F)F)cc1 95740302 CYIYLWFUTMPBDG-UHFFFAOYSA-N 238.299 4.411 0 40 BIAB CC(C)OP(C[Si](C)(C)C)OC(C)C 196924997 IAOMEXMPXRUGIK-UHFFFAOYSA-N 236.368 4.026 0 40 BIAB Fc1ccccc1-c1nc2cc(Cl)ccc2o1 6258825 QUOYIGDZWJYLKS-UHFFFAOYSA-N 247.656 4.287 0 40 BIAB CCCCCOc1ccccc1Br 19806509 YSRFGWMXCZGDNQ-UHFFFAOYSA-N 243.144 4.018 0 40 BIAB CC(C)c1ccc([C@@H](O)c2ccccc2F)cc1 40263804 MGFNYTQWCISSKA-MRXNPFEDSA-N 244.309 4.031 0 40 BIAB CCC(C)(C)C(=O)c1ccc(C(C)C)cc1 54402178 TWGJKHCOINWVLT-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB Cc1ccccc1CCC(=O)C1CCCCC1 2516409 QTQMWLBLIXRJSW-UHFFFAOYSA-N 230.351 4.077 0 40 BIAB FC(F)Oc1ccc(Cl)c2ccccc12 2655730 QJUTVQAHUQPSGA-UHFFFAOYSA-N 228.625 4.095 0 40 BIAB CCc1cc2c(C)ccc(C)c2[nH]c1=S 5678041 BKNKTQJFMZPDAW-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB c1ccc2c(c1)NCC[C@H]2C1CCCCC1 82370157 XLUCLJICZLEGEQ-ZDUSSCGKSA-N 215.340 4.166 0 40 BIAB Cc1cccc(C(=O)CCC2CCCC2)c1 167776820 BDYCTLYTFNPQGJ-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB C[C@]1(c2ccccc2)Nc2ccccc2S1 1668395 XWYSBNDSEVDOIQ-AWEZNQCLSA-N 227.332 4.077 0 40 BIAB CCN(c1ccccc1)c1ccc(N)cc1Cl 20081253 UDBRZFRLJQBTJU-UHFFFAOYSA-N 246.741 4.080 0 40 BIAB Cc1c(Cl)cccc1C(=O)C1CCCCC1 49828400 WCNCFLYRIALJHT-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB CC1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@]12C 101037603 ZJXXAOMDVFFYIE-WMHQRMGPSA-N 212.336 4.010 0 40 BIAB Cc1ccc2ccc(C)c(Br)c2c1 148588735 GHLNJIORMHTAGI-UHFFFAOYSA-N 235.124 4.219 0 40 BIAB c1ccc(C[C@@H]2C[C@H]2c2ccccc2)cc1 1709878 ARBKNNZVMINNDZ-CVEARBPZSA-N 208.304 4.033 0 40 BIAB C[C@H](Oc1ccc(Cl)cc1)c1ccccc1 5763383 SKKWLUXEGPACDW-NSHDSACASA-N 232.710 4.480 0 40 BIAB CC1=C(/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 8613746 QPYAIIGNPFMEIE-QEFCTBRHSA-N 234.339 4.100 0 40 BIAB CCC(CC)C(=O)c1ccc(F)cc1Cl 87169230 NQAJUPNNCYWAEC-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCC(CC)C(=O)c1ccccc1C(F)(F)F 165442813 SLWRANJFMXODEI-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB FC(F)(F)c1cc(-c2ccc(Cl)cc2)no1 305170 SYHSLHSORXANMB-UHFFFAOYSA-N 247.603 4.014 0 40 BIAB Cc1ccc(C(=O)CCc2cccc(C)c2)cc1 2516413 WBHRBPUNRKJJEX-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC(C)NCc1ccc(-c2ccc(F)cc2)s1 34652666 BJTSVIXOWFBJRY-UHFFFAOYSA-N 249.354 4.052 0 40 BIAB in-vitro Cc1cccc(-c2cc(-c3ccccc3)n[nH]2)c1 95094724 FKXNTKZZUCPNBL-UHFFFAOYSA-N 234.302 4.052 0 40 BIAB CC(C)c1ccc(OC(=N)c2ccccc2)cc1 17060105 LOTJZKIXOSPMAR-UHFFFAOYSA-N 239.318 4.214 0 40 BIAB Cc1ccc2nc(-c3cccc(F)c3)sc2c1 45923441 SBQVISRFVKAVIC-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB Cc1ccc2ccccc2c1[C@@H](O)c1ccccc1 149967232 JECPBKTYUCQQRC-SFHVURJKSA-N 248.325 4.230 0 40 BIAB Fc1ccc(NCCc2cccc(Cl)c2)cc1 2599283 LSYDYNOCGKMHEN-UHFFFAOYSA-N 249.716 4.134 0 40 BIAB CCOc1ccccc1CNc1ccccc1C 19964922 ZNSPHPCSDUOWKF-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB CC(C)(C1CCCCC1)C1CCC(=O)CC1 36354314 RMMAZOYFZZIXAH-UHFFFAOYSA-N 222.372 4.352 0 40 BIAB C[C@H]1CCC[C@H](C)C1C(F)(F)C(F)(F)F 71790035 SBISJDQLAJADKX-BQBZGAKWSA-N 230.220 4.256 0 40 BIAB CCCC(CCC)C(=O)c1ccc(OC)cc1C 164543473 GIKHADBRFCWDOS-UHFFFAOYSA-N 248.366 4.403 0 40 BIAB C[C@H]1C[C@@H](C)C[C@H]([C@@H](C)NCc2ccccc2)C1 521398309 GTQFWBBRMLLMNF-DLTWYDFYSA-N 245.410 4.237 0 40 BIAB CC(C)c1ccc([C@H]2O[C@H](C)CC(C)(C)O2)cc1 1677967 PDVNVZULPFBIIB-DOMZBBRYSA-N 248.366 4.413 0 40 BIAB CC1CCC(C(C)(C)c2ccc(O)cc2)CC1 1697275 DQDLSNFQWYPAMO-UHFFFAOYSA-N 232.367 4.496 0 40 BIAB CC(C)[C@H](C)NCc1cccc(Cl)c1Cl 20306216 WQFPNHFLHKBJRC-VIFPVBQESA-N 246.181 4.128 0 40 BIAB FC(F)(F)c1cccc(Oc2ccccc2)c1 34120340 NCKLXFNNEBEKEA-UHFFFAOYSA-N 238.208 4.498 0 40 BIAB CCC[C@H](C)C(=O)c1cccc2ccccc12 79903998 SGQYPNORSXZABK-LBPRGKRZSA-N 226.319 4.459 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(C(F)(F)F)c1 165238321 JPQGKBQAFZSLIX-VIFPVBQESA-N 244.256 4.324 0 40 BIAB CC(C)c1ccc(-c2nc3cnccc3o2)cc1 226281344 WBKXFGCCAHMZLR-UHFFFAOYSA-N 238.290 4.013 0 40 BIAB Cc1cc(Oc2ccccc2N)ccc1Cl 409865 SJJGXFOVGIVWJL-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB in-vitro CC[C@H](C)C(=O)c1cccc(Cl)c1Cl 82561387 MUCURQVBLRBJCK-ZETCQYMHSA-N 231.122 4.222 0 40 BIAB Cc1ccc(/C=C\c2ccc(C)cc2)cc1 83319213 KINZBJFIDFZQCB-QXMHVHEDSA-N 208.304 4.474 0 40 BIAB Cc1cc(C(=O)C(C)(C)CCl)ccc1Cl 382707946 VJODKJHINIXVKN-UHFFFAOYSA-N 245.149 4.096 0 40 BIAB CCC(C)(C)C(=O)c1ccc(Cl)cc1C 394542501 URPXUOWJMNYPIN-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCC(C)(c1ccccc1)c1ccccc1 1712865 SGQUHMXHLSTYIH-UHFFFAOYSA-N 210.320 4.403 0 40 BIAB CCCc1sc(C)nc1-c1ccc(C)cc1 6415845 KLOSJMRVGLEFPL-UHFFFAOYSA-N 231.364 4.379 0 40 BIAB CC[C@H](C)C(=O)Nc1c(C)cccc1C(C)C 12985279 XXZWQEWMXZNGIL-NSHDSACASA-N 233.355 4.103 0 40 BIAB Brc1cccc(C2CCCC2)c1 72193162 JGDXDKHEWUGZPL-UHFFFAOYSA-N 225.129 4.107 0 40 BIAB F[C@@H](c1ccccc1)[C@@H](F)c1ccccc1 80352184 GQOQTUOLCZOXSN-KBPBESRZSA-N 218.246 4.408 0 40 BIAB C[C@H]1CC=C2C=C(Cl)C=C[C@@]2(C)[C@@H]1C 90483512 PTTIUGBTIBUEMF-CWSCBRNRSA-N 208.732 4.288 0 40 BIAB Fc1ccccc1CSc1ccccc1 95733167 WXKTZCZHCSYYPX-UHFFFAOYSA-N 218.296 4.118 0 40 BIAB Cc1cc(-n2cccc2)cc2nc(C(C)C)oc12 226247889 RCKGZIHXIONJDK-UHFFFAOYSA-N 240.306 4.050 0 40 BIAB C[C@@H](Oc1ccc(Cl)cc1)c1ccccc1 1627194 SKKWLUXEGPACDW-LLVKDONJSA-N 232.710 4.480 0 40 BIAB CC[C@H](C)CN[C@@H](C)c1cc2ccccc2o1 37070852 FEVSNISPYSCSHC-RYUDHWBXSA-N 231.339 4.130 0 40 BIAB CC(C)c1cc(O)ccc1OCc1ccccc1 95935534 JRXDSZKTLGMSIF-UHFFFAOYSA-N 242.318 4.095 0 40 BIAB CC1=Nc2ccccc2[C@]1(C)c1ccccc1 3847651 ZUHNSWMMTIAOSC-INIZCTEOSA-N 221.303 4.099 0 40 BIAB biogenic CCCCCCN(CCCC)CCCC 6655758 KFOQAMWOIJJNFX-UHFFFAOYSA-N 213.409 4.469 0 40 BIAB Cc1ccc(-c2nc(NC3CC3)sc2C)cc1 7274576 RVYCNLBTFJDKAE-UHFFFAOYSA-N 244.363 4.001 0 40 BIAB CC(C)c1ccc(NC(=O)[C@@H]2CC=CCC2)cc1 14905976 VVQHKCMUKZFSJB-CQSZACIVSA-N 243.350 4.105 0 40 BIAB c1cc(NC2CCCCCC2)c2cccnc2c1 20552392 FYQWYCVXMLARKY-UHFFFAOYSA-N 240.350 4.370 0 40 BIAB in-vitro CCCCCCSc1cccs1 32137250 JQTDBXKCLAEDHG-UHFFFAOYSA-N 200.372 4.421 0 40 BIAB CCC(CC)C(=O)c1cccc(C)c1Cl 229216775 GZOPVZMNXKBCFU-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CC(C)[C@H](NC1CCCCC1)c1ccccc1 2027709 BUNCMRCBZVMPEI-INIZCTEOSA-N 231.383 4.306 0 40 BIAB Cc1ccc(C)c([C@@H](C)c2ccc(C)nc2)c1 3094619 PJZNPNOOUIVWDW-AWEZNQCLSA-N 225.335 4.159 0 40 BIAB C[C@H](N)c1ccc(Oc2cccc(Cl)c2)cc1 19873703 OTINHVYFTYXIRI-JTQLQIEISA-N 247.725 4.152 0 40 BIAB CC(C)N[C@H](C)c1ccc(Cl)c(Cl)c1 19881053 DTVPPCOPGHYXIZ-MRVPVSSYSA-N 232.154 4.052 0 40 BIAB Clc1cc(Cl)cc(NCc2ccco2)c1 19910979 XZZHLZHQAKHVFV-UHFFFAOYSA-N 242.105 4.199 0 40 BIAB CC(C)(C)C(=O)CSc1cccc(Cl)c1 54185815 TVYKCPRDVWKBMI-UHFFFAOYSA-N 242.771 4.047 0 40 BIAB CCn1ccc(C(C)C)c1-c1ccccc1 1085037 SOOQYEUSGIYCDU-UHFFFAOYSA-N 213.324 4.298 0 40 BIAB CC(C)=Cc1cc(-c2cc(C=C(C)C)on2)no1 1588235 OIGJRTFTUQESGY-UHFFFAOYSA-N 244.294 4.176 0 40 BIAB Cc1ccc(CSc2ccccc2N)c(C)c1 6626859 RCRRASHJEUZUCR-UHFFFAOYSA-N 243.375 4.178 0 40 BIAB Cc1ccc(Oc2c(N)cccc2Cl)c(C)c1 14629246 RPAHTZZPAGNAOZ-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CC(C)[C@@H](C)NCc1cc(Cl)cc(Cl)c1 37423814 NNUMXYLWBIORQN-SECBINFHSA-N 246.181 4.128 0 40 BIAB CC1CCC(Nc2cccc(Cl)c2)CC1 19772241 AUEJMAXYLACLLC-UHFFFAOYSA-N 223.747 4.331 0 40 BIAB Cc1cccc(CSc2ccc(F)cc2)c1 255926440 GZGSAYVBULYCBM-UHFFFAOYSA-N 232.323 4.426 0 40 BIAB Cc1cccc(C(=O)CCc2ccccc2)c1C 2516328 GQKWAPVKCGUOOY-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC[C@H](C)N[C@@H](C)c1ccc(OCC(C)C)cc1 19981942 KUWSXZQQNOMBGA-KBPBESRZSA-N 249.398 4.171 0 40 BIAB CCCCCSc1ccccc1[C@H](C)O 95739437 ANEYFVLBWKOHQA-NSHDSACASA-N 224.369 4.022 0 40 BIAB CCCCCCC(F)(F)C(F)(F)F 98210375 PDNINSYYZYGZFZ-UHFFFAOYSA-N 204.182 4.154 0 40 BIAB CC(C)(C)CNc1cccc2ccc(O)cc12 504796350 YENSBRPWTOYVEU-UHFFFAOYSA-N 229.323 4.003 0 40 BIAB FC(F)(F)c1ccc(-c2ccc[nH]2)c(Cl)c1 953056836 WVRVUIQVVLUECN-UHFFFAOYSA-N 245.631 4.354 0 40 BIAB CCCCCCC1(C)OCC(C)(CC)CO1 1682264 UCYRKTZHUBFETH-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB Cc1sc2c(Br)cccc2c1C 15043091 ZWAGRKBMKKSXJN-UHFFFAOYSA-N 241.153 4.281 0 40 BIAB CCCc1ccc(C(=O)[C@@H](C)CCC)cc1 36941143 KHIJGLJUUQGEDE-LBPRGKRZSA-N 218.340 4.258 0 40 BIAB Cc1csc(Nc2ccccc2C(C)C)n1 72291858 YKYVOWHVDSBJOV-UHFFFAOYSA-N 232.352 4.319 0 40 BIAB CCCCCCOCc1cccc(S)c1 95738769 ASJJFPAUYDCRNL-UHFFFAOYSA-N 224.369 4.072 0 40 BIAB CCCCN[C@H](CC)c1ccccc1Cl 222635267 MOWVFIJUQDXRJM-CYBMUJFWSA-N 225.763 4.181 0 40 BIAB Cc1cccc(-c2nc3cc(C)ccc3o2)c1 105134 BNIGTUNMSKIXBQ-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB Cc1cc(C(=O)C(C)(C)C)cc(C)c1Cl 308817432 WJRNZPHSJXSSMK-UHFFFAOYSA-N 224.731 4.186 0 40 BIAB Fc1cccc2nc(-c3ccccc3)sc12 1596101 MBUNYSJTVNBMLL-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CC[C@](C)(CCC(C)C)c1ccncc1 13162908 QQXAIDLKQLNUEB-CQSZACIVSA-N 205.345 4.186 0 40 BIAB Cc1ccc(C(C)C)cc1Oc1ccccc1N 14629140 NSLQQZRRIDVDIQ-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CCC[C@@H](C)Nc1cccc(SC)c1 19900679 NDCVLWMQFCDVPI-SNVBAGLBSA-N 209.358 4.009 0 40 BIAB CCC/C=C\CCCCCCCOC(C)=O 31333921 SUCYDSJQVVGOIW-WAYWQWQTSA-N 226.360 4.246 0 40 BIAB in-vitro FC(F)(F)CCc1c(Cl)cccc1Cl 66330487 XITDEMGBNBNGIE-UHFFFAOYSA-N 243.055 4.488 0 40 BIAB CC(C)C(C(C)C)[S@@](=N)c1ccccc1 585145537 CFSBVIZGJJTRQQ-HNNXBMFYSA-N 223.385 4.107 0 40 BIAB FC(F)c1cc2cc(Cl)ccc2nc1Cl 685936981 GRSQUYMWFFBQRX-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB CC(C)=C[C@H]1CC(=O)[C@@]1(C)Sc1ccccc1 1630007 NQSBNNWHZPHDBL-WFASDCNBSA-N 246.375 4.093 0 40 BIAB C[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4310950 DNISYQIZVIFCRA-SNVBAGLBSA-N 249.398 4.007 0 40 BIAB Cc1ccc(OC/C=C\c2cccc(C)c2)cc1 4900519 IPSDSSNTWQMSFX-DAXSKMNVSA-N 238.330 4.396 0 40 BIAB CC(C)Cc1ccc(C(=O)C(C)(C)C)cc1 36941275 CZKKNWGFDTXIFQ-UHFFFAOYSA-N 218.340 4.114 0 40 BIAB CCCCN[C@@H](C)c1ccc(O[C@@H](C)CC)cc1 66181896 ZDYKFYCFYGRERS-KBPBESRZSA-N 249.398 4.315 0 40 BIAB CSc1cc(C)ccc1OCCC(C)C 95733001 AVXNFHOPIYMUKE-UHFFFAOYSA-N 224.369 4.142 0 40 BIAB CCCCCc1ccc(C(=O)[C@H](C)Cl)cc1 394705120 DPQFJZJAFSJSKW-NSHDSACASA-N 238.758 4.229 0 40 BIAB CC(C)c1ccc(C(=O)c2cccs2)cc1 11631545 DDCKELQUJFBVAR-UHFFFAOYSA-N 230.332 4.103 0 40 BIAB Cc1ccccc1NCc1cccc2[nH]ccc12 15423616 IQBFUKDDSHNZFE-UHFFFAOYSA-N 236.318 4.088 0 40 BIAB Cc1cc(Cl)cc2nc(-c3ccccc3)[nH]c12 73633908 CCGUEODVVUDRPJ-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB Clc1cc2cccc(Cl)c2nc1Cl 96511251 FAQSRXRZLHLJNN-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CC[C@H](C)Oc1cccc([C@@H](C)N[C@H](C)CC)c1 225165932 XMCYJFZFXLYUIP-HZSPNIEDSA-N 249.398 4.313 0 40 BIAB Cc1ccc2nc(Cl)cc(C(F)F)c2c1 225758626 DEXVUSRRGIMGNL-UHFFFAOYSA-N 227.641 4.134 0 40 BIAB CC(C)c1cccc2sc(Cl)nc12 6365202 ULNWYJCSPFDJHD-UHFFFAOYSA-N 211.717 4.073 0 40 BIAB in-vitro CCCN[C@@H](CCC)Cc1cc2ccccc2o1 33994664 LJHIBIVAYHQPBT-AWEZNQCLSA-N 245.366 4.144 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](c1ccccc1O)C2 2128879 XBIZMMUVXBULNU-NORZTCDRSA-N 230.351 4.322 0 40 BIAB CC[C@@H](C)CCCCCCCCC(=O)OC 2564580 TXYNTTGOJGLDCB-CYBMUJFWSA-N 228.376 4.326 0 40 BIAB biogenic Clc1ccc([C@@H]2CCCCCN2)cc1Cl 2582662 GCJBQLBLGXVIAK-LBPRGKRZSA-N 244.165 4.198 0 40 BIAB C=Cc1ccc(C(=O)CCC2CCCC2)cc1 575358809 DYQFGKUZQFRHLH-UHFFFAOYSA-N 228.335 4.483 0 40 BIAB CC(C)[C@H](C)NCc1ccc(Cl)c(Cl)c1 20305341 LERNFONGJWMQJN-VIFPVBQESA-N 246.181 4.128 0 40 BIAB CCSc1ccc(C(=O)C2CCCC2)cc1 82606079 DEDLDICUQVBMLF-UHFFFAOYSA-N 234.364 4.172 0 40 BIAB FC(F)c1cc2ccc(Cl)cc2nc1Cl 685937071 IOZMVVVQKKZOFD-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB Cc1cc(C)c2[nH]c(-c3ccccc3)cc2c1 1516814 BPIMTZKFJYRKCW-UHFFFAOYSA-N 221.303 4.452 0 40 BIAB c1ccc(-c2ccc(-c3ccc[nH]3)cc2)cc1 5738561 UOAAGYZRGAGSFC-UHFFFAOYSA-N 219.287 4.349 0 40 BIAB CCc1ccc(-c2cccc(F)c2)cc1 77028547 PPMFTZQIKICPIK-UHFFFAOYSA-N 200.256 4.055 0 40 BIAB CC1=C2CC[C@H](C)[C@@H]2[C@H]2[C@H](CC1)C2(C)C 104890302 WGTRJVCFDUCKCM-DOERSZECSA-N 204.357 4.415 0 40 BIAB C[C@H]1[C@H]2C[C@H](C[C@@H]2c2ccccc2O)C1(C)C 975899 RJZHQMOKFMOSQY-OIMNJJJWSA-N 230.351 4.178 0 40 BIAB Cc1cc(Cl)c2cc3c(cc2n1)CCCC3 1586097 MPAIWNSJTNVJHX-UHFFFAOYSA-N 231.726 4.075 0 40 BIAB CC[C@H](C)C(=O)c1ccc(F)c2ccccc12 70372662 IBRVVMBFDXRFLO-JTQLQIEISA-N 230.282 4.208 0 40 BIAB CCCCC(=O)c1cc(C)c(Cl)c(C)c1 389312109 CJMQTDFSFINUEM-UHFFFAOYSA-N 224.731 4.330 0 40 BIAB C=CC(=O)O[C@H](C)CC[C@@H](CC)CCCC 1698719 VVLHWRBFHSDCKY-OLZOCXBDSA-N 226.360 4.101 0 40 BIAB Cc1ccc(NC(=O)C2(C)CCCCC2)c(C)c1 2561662 PFFCXOGKMHEQCW-UHFFFAOYSA-N 245.366 4.212 0 40 BIAB Cc1cc(C)cc(OCc2ccc(F)cc2)c1 2627727 LXBWOWPXNWEHDC-UHFFFAOYSA-N 230.282 4.022 0 40 BIAB CCc1cc2c(C)cc(C)cc2[nH]c1=S 13483171 DTMNGKXMRQXCMK-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB C[C@H](O)[C@]1(C)C[C@@H]2[C@H](CCCC2(C)C)C[C@@H]1C 104185898 XDFUNZJKZIEFPV-ZHMBSYLPSA-N 238.415 4.246 0 40 BIAB biogenic Cc1ccccc1Oc1ccc(Cl)cc1N 8730372 NHNQSBYWVZPCLV-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC(C)(C)CC(=O)c1ccc(Cl)s1 36943075 YPAUXNKMONYHAG-UHFFFAOYSA-N 216.733 4.020 0 40 BIAB C1=C(c2ccccc2)N=N[C@H]1c1ccccc1 39566901 MGBDRVGRWZNCHG-CQSZACIVSA-N 220.275 4.235 0 40 BIAB Fc1c(Cl)ccc(Cl)c1C(F)(F)F 72265663 MHJSFLMWHRJYNP-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB Oc1ccc(NCC2CCCCCCC2)cc1 199561235 JPWSECJBEYHZPQ-UHFFFAOYSA-N 233.355 4.165 0 40 BIAB CCC(C)(C)c1ccc2oc(SC)nc2c1 199788856 NTJMJPVSZDZAQY-UHFFFAOYSA-N 235.352 4.237 0 40 BIAB CC1(C)CCCC[C@H]1C(F)(F)C(F)(F)F 64220334 ITLFPXOAYJVWJI-SSDOTTSWSA-N 230.220 4.400 0 40 BIAB c1ccc(CN2CCCC[C@@H]2c2ccco2)cc1 72221567 IOYNNNOSETYQLH-OAHLLOKOSA-N 241.334 4.007 0 40 BIAB Cc1cc(C)c(C(=O)Cc2ccccc2)cc1C 86493994 XBPSXLMQRJRFNJ-UHFFFAOYSA-N 238.330 4.037 0 40 BIAB CCCCCCOc1c(F)cc(S)cc1F 95732548 MKCZGGRGHUEALF-UHFFFAOYSA-N 246.322 4.213 0 40 BIAB CC(C)C[C@](C)(N)CC(C)(C)c1ccccc1 223764286 XZIIFTHBWVEYQL-INIZCTEOSA-N 233.399 4.118 0 40 BIAB S=c1sscc1-c1ccccc1 86451 UKPKVVDYQDZSTL-UHFFFAOYSA-N 210.348 4.206 0 40 BIAB CCCCCC[C@H](C)OC(=O)CCCC 2046073 QLUDFRTWDGSCRJ-LBPRGKRZSA-N 214.349 4.079 0 40 BIAB biogenic CC(C)=C[C@@H]1CCCC[C@H]1NC1CCCCC1 2275474 ZKPJTWZLPBQWMW-GOEBONIOSA-N 235.415 4.434 0 40 BIAB C[C@@]1(c2ccccc2)Nc2ccccc2S1 4522612 XWYSBNDSEVDOIQ-CQSZACIVSA-N 227.332 4.077 0 40 BIAB CCC[C@@H](O)CC[C@@H]1[C@@H](C)CCCC1(C)C 13511346 BVDMQAQCEBGIJR-BFHYXJOUSA-N 226.404 4.390 0 40 BIAB CC(C)CCNCc1ccc(Cl)cc1Cl 13717880 QTZPMTNIUBADCV-UHFFFAOYSA-N 246.181 4.129 0 40 BIAB CC(C)CC(=O)c1ccc(F)c2ccccc12 70372605 DQFUZWXIRAWPCJ-UHFFFAOYSA-N 230.282 4.208 0 40 BIAB C[Si](C)(C)c1ccc(Oc2ccccc2)cc1 195756271 YEDCRMMCRHFMFI-UHFFFAOYSA-N 242.394 4.024 0 40 BIAB CCC(C)(C)C(=O)c1ccc(C)cc1Cl 379959131 GQGRTCFUDHMLFU-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCCC(=O)Oc1ccc(-c2ccccc2)cc1 1621413 FRIJIOAJVPZPGI-UHFFFAOYSA-N 240.302 4.059 0 40 BIAB CCCC/C=C/[C@@](F)(Cl)C(F)(F)Cl 2530842 NEFLHKGXWFDDQU-XPPMVYLVSA-N 235.076 4.469 0 40 BIAB Clc1ncnc2c(-c3ccccc3)csc12 2541399 ALDQPDXWKBHOJU-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB Cc1ccc(NCc2cccs2)cc1Cl 8550848 AVWWLLATQUEOFR-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB C1CCC(C2=N[C@H]3CCCC[C@@H]3SC2)CC1 31949061 RGGMMNHBCJTBMQ-JSGCOSHPSA-N 237.412 4.066 0 40 BIAB Cc1cc(C)c(NCc2ccsc2)c(C)c1 37763581 PKMOPNQVVOQPJX-UHFFFAOYSA-N 231.364 4.285 0 40 BIAB CC(C)c1ccc(NC(=O)C2CCCCC2)cc1 383454 LWQONGPRJXYGRT-UHFFFAOYSA-N 245.366 4.329 0 40 BIAB CCCCCCNCc1ccccc1Cl 7261084 YCEOHTYLIBGWDM-UHFFFAOYSA-N 225.763 4.010 0 40 BIAB CC(C)c1cc2ccccc2nc1Cl 19721845 CBICQVIAVZYAIA-UHFFFAOYSA-N 205.688 4.012 0 40 BIAB Cc1ccc(Nc2nc3ccccc3o2)cc1C 32686252 PMXXPLOKBHZVAW-UHFFFAOYSA-N 238.290 4.188 0 40 BIAB C[C@@H](NC1CCCCC1)c1ccc(Cl)s1 35232563 IMWGOAJWIHFHJQ-SECBINFHSA-N 243.803 4.385 0 40 BIAB FC(F)(c1ccccc1)c1ccccc1Cl 72265645 XSCPBVGNIPLGJA-UHFFFAOYSA-N 238.664 4.480 0 40 BIAB FC(F)c1ccc(-c2ccccc2)cc1 166681451 BPLWLYWRZQYGSG-UHFFFAOYSA-N 204.219 4.291 0 40 BIAB COc1ccc(C2=CCCCCCC2)cc1 16954593 ARPAWHNHIRNOOK-UHFFFAOYSA-N 216.324 4.433 0 40 BIAB CC(C)c1ccccc1Oc1ccccc1C=O 20548540 ASUOGXVNYYLMCM-UHFFFAOYSA-N 240.302 4.415 0 40 BIAB CC(C)[C@H](C)N[C@H](C)c1ccc(Cl)cc1 21506913 VNLSLDIFZLYNTO-WDEREUQCSA-N 225.763 4.035 0 40 BIAB CCCC[C@H](CC)Cc1ccc(C=O)s1 1776010955 LATRVZULALXVCR-NSHDSACASA-N 224.369 4.320 0 40 BIAB CCCCC[C@@H](CCC)COC(=O)CCC 1652180 XBJNEKPFIHOXGE-CYBMUJFWSA-N 228.376 4.326 0 40 BIAB Cc1c(CN(C)C)cc(C(C)C)cc1C(C)C 1664080 YTMGQXBXBHSSDJ-UHFFFAOYSA-N 233.399 4.303 0 40 BIAB C/C=C/COc1c(C)cc(C)cc1/C=C/C 1702459 LSTGLRBHALRHEI-KQQUZDAGSA-N 216.324 4.291 0 40 BIAB C[C@@]12CCc3ccccc3C1=Nc1ccccc12 5519249 WFIZSUJJRAIXMS-KRWDZBQOSA-N 233.314 4.025 0 40 BIAB CCCN[C@H](C)c1cc(Cl)ccc1Cl 19807394 GYMCJVVQNGYUPB-MRVPVSSYSA-N 232.154 4.054 0 40 BIAB CC[C@@H](C)Sc1ccc(N)c(C(F)(F)F)c1 19869623 AOEHQUVZVOVLRM-SSDOTTSWSA-N 249.301 4.178 0 40 BIAB in-vitro Fc1ccccc1-c1nc(Cl)c(Cl)s1 72220929 KWUXLWDTUKSZON-UHFFFAOYSA-N 248.109 4.256 0 40 BIAB CCCCc1nc2cc(C(F)(F)F)ccc2o1 95631341 ZZSZNVZXGWBSBP-UHFFFAOYSA-N 243.228 4.189 0 40 BIAB CCC(C)(C)C(=O)c1ccc(OC(C)(C)C)cc1 203956956 AZXCLOBQHOCCNO-UHFFFAOYSA-N 248.366 4.483 0 40 BIAB Cc1cccc([C@H](O)c2cccc3ccccc23)c1 54438626 LRLYVSDOXZRAJY-SFHVURJKSA-N 248.325 4.230 0 40 BIAB CSc1cc(C)c(OCCC(C)C)c(C)c1 95740097 JFQBSFMELKIEPR-UHFFFAOYSA-N 238.396 4.450 0 40 BIAB CCOc1ccc2c(c1)C(C)(C)CCC2(C)C 1758702 HTQGKKAWAWJVKJ-UHFFFAOYSA-N 232.367 4.434 0 40 BIAB C/C=C/C(=O)O[C@H](C)CC[C@@H](CC)CCCC 1874394 SCEAGJUTZZUFLO-VVYAQTJFSA-N 240.387 4.491 0 40 BIAB CC(C)c1ccc(CNc2ccccc2)cc1 6317704 HQUPQNBGNMSILW-UHFFFAOYSA-N 225.335 4.422 0 40 BIAB CC[C@H](C)Oc1c(C)oc(C)c1O[C@H](C)CC 13610652 GVPWJTNXQIJGKP-AOOOYVTPSA-N 240.343 4.251 0 40 BIAB CCC(CC)N[C@H](C)c1ccc(Cl)s1 35285628 XKQDFFXHAXTNAA-MRVPVSSYSA-N 231.792 4.241 0 40 BIAB Fc1cccc(-c2cc(-c3cccs3)no2)c1 216666952 HYYCDFLPQSFGNE-UHFFFAOYSA-N 245.278 4.209 0 40 BIAB C1=Nc2ccccc2/C1=C/C=C\c1ccccc1 8642231 XECYSFBWKRFNAW-SYFSHSHVSA-N 231.298 4.499 0 40 BIAB Cc1cccc(Oc2ccc(N)cc2Cl)c1 8730340 ARCHJLIVYBAESJ-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB C=Cc1ncc(-c2ccc3c4c(cccc24)CC3)o1 85390723 VSFMXLCVCUPNQQ-UHFFFAOYSA-N 247.297 4.236 0 40 BIAB COc1cccc2c1sc1ccccc12 2173222 XISNFPLKXUIFRL-UHFFFAOYSA-N 214.289 4.063 0 40 BIAB c1ccc(CSc2c[nH]c3ccccc23)cc1 4088979 XIJAHRLASFMTGF-UHFFFAOYSA-N 239.343 4.460 0 40 BIAB c1ccc(SC23CC4CC(CC(C4)C2)C3)nc1 4775954 SVJWQEGMDZRYMP-UHFFFAOYSA-N 245.391 4.143 0 40 BIAB Cc1cccc(Cl)c1C(=O)Cc1ccccc1 575361676 DMENXLHHXXCDCU-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB FC(F)(F)Oc1ccc(C2CC2)c(Cl)c1 1857793608 ACHMEHRXFAEVEP-UHFFFAOYSA-N 236.620 4.116 0 40 BIAB C1=C2Sc3ccccc3N=C2c2ccccc2C1 1670106 RLVBYJHKSCWXMV-UHFFFAOYSA-N 249.338 4.353 0 40 BIAB CC/C=C/C=C/CCCCCCOC(C)=O 2139103 LLRZUAWETKPZJO-YTXTXJHMSA-N 224.344 4.022 0 40 BIAB CC(C)(C)c1csc(Nc2ccccc2)n1 2161671 OZPRKERRJSPXIW-UHFFFAOYSA-N 232.352 4.184 0 40 BIAB in-vivo CSc1cccc(-n2cc3ccsc3c2)c1 3041590 SRHVHVLKSDECRV-UHFFFAOYSA-N 245.372 4.414 0 40 BIAB C1=Cc2cccc3c2Cc2c1cccc2C=C3 68568448 JJYSIDOVPVKFTD-UHFFFAOYSA-N 216.283 4.245 0 40 BIAB Cc1ccc(NC2=NC(C)(C)C[C@@H](C)S2)cc1 1096831 KYRNRMWKAZNPHL-LLVKDONJSA-N 248.395 4.067 0 40 BIAB FC1(F)S[C@@H]2CCC=CCC[C@@H]2C1(F)F 1697831 CACOAUUEYJRRHA-JGVFFNPUSA-N 240.265 4.076 0 40 BIAB CCCCCSc1cccc([C@H](C)O)c1 82761819 XBOJWZGYLFKEOY-NSHDSACASA-N 224.369 4.022 0 40 BIAB Cc1ccccc1C(=O)c1ccc(Cl)c(F)c1 95916283 OUGUDFPTUHTQNB-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB C1CC[C@H]2[C@H](C1)C21CC12[C@H]1CCCC[C@@H]12 100056587 MYPLXQOKAVQVOZ-CYDGBPFRSA-N 202.341 4.003 0 40 BIAB Cc1ccc(C(=O)CCC2CCCC2)cc1F 224076674 LYFAAGBGYXAKIK-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB CCCC[C@H](CC)C/C=C(/C)OC(C)=O 1562437 AWJAMHMDEHFHNX-FUWURINLSA-N 212.333 4.060 0 40 BIAB CCC[C@H](NC(=O)CC(C)(C)C)c1ccccc1 39976509 AILPNGAUCXHKSK-AWEZNQCLSA-N 247.382 4.080 0 40 BIAB Cc1ccc(C)c(-c2nc3ccc(C)cc3[nH]2)c1 41066099 UHNRICNTRULRQU-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB CSc1cc(C)c(SC(C)(C)C)cn1 72223043 WUXFNKZUJQLNLA-UHFFFAOYSA-N 227.398 4.003 0 40 BIAB Cl/C=C(/Cl)CSc1ccccc1 17313234 RVUOHKSINRNDNY-SOFGYWHQSA-N 219.136 4.098 0 40 BIAB FC1(F)S[C@@H]2CC/C=C/CC[C@H]2C1(F)F 33849086 CACOAUUEYJRRHA-XLNBVVSQSA-N 240.265 4.076 0 40 BIAB C1CC[C@H]2[C@H](C1)C21CC12[C@H]1CCCC[C@H]12 100056584 MYPLXQOKAVQVOZ-BVIXPPBVSA-N 202.341 4.003 0 40 BIAB O=C(c1cccc(C(F)(F)F)c1)C1CCCC1 2514376 AVFDTWBLQYATME-UHFFFAOYSA-N 242.240 4.078 0 40 BIAB CCCC[C@@H](CC)Oc1ccc(Cl)cc1N 8730356 WUWOWYSYQHLXEL-LLVKDONJSA-N 241.762 4.270 0 40 BIAB CCC1=C(C)/C(=C/c2[nH]c(C)cc2C)N=C1C 31938520 JWZJUSFXXZXYIU-NVNXTCNLSA-N 228.339 4.173 0 40 BIAB CCC[C@@H](O)c1ccc(-c2ccccc2)cc1 33506250 WLYBMJTXHGJILP-MRXNPFEDSA-N 226.319 4.187 0 40 BIAB CC1=CC(C)(C)Nc2cc(Cl)c(F)cc21 199805665 INRJTNGBRWNTTC-UHFFFAOYSA-N 225.694 4.087 0 40 BIAB CN(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 492554 XHAYUUAFYPMOHE-UHFFFAOYSA-N 249.398 4.053 0 40 BIAB COc1ccc(CCc2ccc(Cl)cc2)cc1 1711966 HFQNDZAJKXVFNK-UHFFFAOYSA-N 246.737 4.134 0 40 BIAB CCCCCC(=O)OC[C@H](CC)CCCC 5510946 QRNFTMKPBPCPJO-CYBMUJFWSA-N 228.376 4.326 0 40 BIAB CC(C)c1ccccc1NCc1ccccc1 21511046 FIHCJWGOJHWOFE-UHFFFAOYSA-N 225.335 4.422 0 40 BIAB CCC[C@@H](NC(=O)CC(C)(C)C)c1ccccc1 39976511 AILPNGAUCXHKSK-CQSZACIVSA-N 247.382 4.080 0 40 BIAB C=Cc1ccc(Sc2ccccc2)nc1C 72224235 WEVDYAXEURSQTJ-UHFFFAOYSA-N 227.332 4.184 0 40 BIAB CCCC(=O)c1ccccc1-c1ccccc1 141484453 QFNBEXJEBVFJLI-UHFFFAOYSA-N 224.303 4.336 0 40 BIAB CC1=Cc2ccccc2[C@@H]1[Si](C)(C)C 169748310 YGJQQDPQBLYNAU-CYBMUJFWSA-N 202.373 4.065 0 40 BIAB FC(F)(F)c1ccc(Cl)c(C2CC2)c1 238588455 GYPRDCVTJMOKBY-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB Cc1ccc2ccccc2c1OC(C)(C)C 2362804872 OOUOETGCVSMKLB-UHFFFAOYSA-N 214.308 4.326 0 40 BIAB Cc1ccc(C2=CCCc3ccccc32)cc1 1669547 KOQPVVWMFYZGLR-UHFFFAOYSA-N 220.315 4.373 0 40 BIAB O=C(Nc1ccccc1)c1ccc2ccccc2c1 3157812 HUQXYRBOXDPXAI-UHFFFAOYSA-N 247.297 4.092 0 40 BIAB Cc1cc2[nH]c(-c3ccccc3)nc2cc1Cl 73639781 VNIHFIWDUVTTIN-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CC/C=C\C/C=C\C/C=C\CCCC(=O)O 219240038 OGNXSHDOHVRKCU-PDBXOOCHSA-N 222.328 4.100 0 40 BIAB CCCCOc1cccc([C@H](C)N[C@@H](C)CC)c1 225164778 WFPNBRCZWNXCNI-KBPBESRZSA-N 249.398 4.315 0 40 BIAB CC(=O)[C@H](Cc1ccc(C(C)C)cc1)C(C)C 1656098 BNPNCAUNUDPUTD-MRXNPFEDSA-N 232.367 4.214 0 40 BIAB Cc1cccnc1/C=C\c1ccccc1Cl 4824302 BIPZUVZMFNOAGK-HJWRWDBZSA-N 229.710 4.214 0 40 BIAB C[C@@H](CC1CCCCC1)NCc1ccccc1 6487064 HRXZWFXAEWDQQO-AWEZNQCLSA-N 231.383 4.135 0 40 BIAB Cc1ccccc1-c1noc(C2CCCCC2)n1 430482 WDPINVCMKXYEPX-UHFFFAOYSA-N 242.322 4.093 0 40 BIAB CC(C)OC(=O)CCC[C@@H](C)C1CCCCC1 2045230 KRAPNYBNAQDAOU-CYBMUJFWSA-N 240.387 4.325 0 40 BIAB Cc1cccc(NCCCc2ccccc2)c1C 19737961 USBPHLXGUACIGH-UHFFFAOYSA-N 239.362 4.348 0 40 BIAB CC[C@H](C)C(=O)c1cccc(C(C)C)c1 382675955 RATACTBVJXYSIM-NSHDSACASA-N 204.313 4.039 0 40 BIAB C[C@]12CCc3ccccc3C1=Nc1ccccc12 1584479 WFIZSUJJRAIXMS-QGZVFWFLSA-N 233.314 4.025 0 40 BIAB CC(C)Cc1ccc(C(=O)c2cccs2)cc1 4218170 BWWFWPJFTJDYID-UHFFFAOYSA-N 244.359 4.178 0 40 BIAB CCCCCC[C@H](C)Oc1ccc(C)cc1N 8702575 BMIRPDQDKYFEIZ-ZDUSSCGKSA-N 235.371 4.315 0 40 BIAB CC[C@H](C)SCC(=O)c1cccc(Cl)c1 35182682 OTVWTNVUEHIZPJ-VIFPVBQESA-N 242.771 4.054 0 40 BIAB NCCCC1c2ccccc2C=Cc2ccccc21 142623435 QPIUOIZCQUUQAW-UHFFFAOYSA-N 249.357 4.041 0 40 BIAB Fc1cc(-c2ccccc2)ccc1C(F)F 575628977 HGUZUEPNRVZOIR-UHFFFAOYSA-N 222.209 4.430 0 40 BIAB CC(C)c1c[nH]c2cc([C@@H]3CCCCN3)ccc12 1857786906 MFZWGBYIARBOPC-HNNXBMFYSA-N 242.366 4.106 0 40 BIAB O=Cc1ccc(Oc2ccc3ccccc3c2)o1 20274363 YXJYNOIZGLPVND-UHFFFAOYSA-N 238.242 4.038 0 40 BIAB CC(=O)CCSc1cc(Cl)ccc1Cl 35017706 JTKYSFXHPMTQDX-UHFFFAOYSA-N 249.162 4.065 0 40 BIAB CC(C)CC(=O)c1ccc2ccccc2c1 54439889 XMRQWSKNPWUIOT-UHFFFAOYSA-N 212.292 4.069 0 40 BIAB CC12CC3(C)CC(Cl)(C1)CC(Cl)(C2)C3 104157536 KWBBDTASCRWKEX-UHFFFAOYSA-N 233.182 4.336 0 40 BIAB Cc1ccc(Cl)cc1NC[C@@H]1CC[C@@H]1C 256051265 ILONYZBMWRLLEA-ONGXEEELSA-N 223.747 4.106 0 40 BIAB FC12CCC(c3ccccc3)(CC1)CC2 1872306 MGDUNIIVLIWNOL-UHFFFAOYSA-N 204.288 4.001 0 40 BIAB Cc1c(Cl)cccc1C(=O)c1ccccc1F 75872271 UHUMXTYYZMTBQB-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC[C@H](C)N[C@H](C)c1cccc(O[C@@H](C)CC)c1 225165974 XMCYJFZFXLYUIP-MELADBBJSA-N 249.398 4.313 0 40 BIAB C[C@H]1CC[C@](C)(C(=O)c2ccccc2)C1(C)C 3845927 LJOUNTJHVBFYHE-BLLLJJGKSA-N 230.351 4.332 0 40 BIAB biogenic CC(C)c1ccc(C(=O)C(C)(C)C)cc1 11631538 RWHOIJOZLFZBPM-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB O=C(Nc1ccccc1)OC1CCCCCCC1 16489689 VDCMKVOEFAUXAK-UHFFFAOYSA-N 247.338 4.348 0 40 BIAB CC(C)c1cccc(NCC2CCCC2)c1 71085708 MGSYQEFDMQDHNZ-UHFFFAOYSA-N 217.356 4.412 0 40 BIAB O=Cc1cccc2cccc(-c3ccccc3)c12 71256690 HTKBSWPBLHBFKU-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB CCCCC(=O)c1ccc(Cl)c(C)c1 95916541 LIAAGMSIFBEBMH-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CCOc1ccc(/C=C2\C=Nc3ccccc32)cc1 1736231 YVZLCGZSTILDPD-SDNWHVSQSA-N 249.313 4.342 0 40 BIAB Sc1ccc2c(c1)oc1cc(S)ccc12 20027279 MAGSMDACLZTBEP-UHFFFAOYSA-N 232.329 4.163 0 40 BIAB O=C(O)c1ccc2ccccc2c1-c1ccccc1 39377800 DPNWSDLFHDWHCV-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CCCCCC(=O)c1cccc(SC)c1 95917241 OIFLRQWZFVDHJU-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB CCC(C)(C)C(=O)c1cccc(C)c1Cl 379875120 SHFHNQUMWUGIDQ-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCCCCSc1ccccc1[C@@H](C)O 95739436 ANEYFVLBWKOHQA-LLVKDONJSA-N 224.369 4.022 0 40 BIAB Cc1ccccc1NCc1ccc(Cl)cc1 8701745 BWNAXEXEXDBGJE-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB Cc1ccc(Oc2ccc(Cl)cc2)c(N)c1 8702624 AEYIVXGBPZPOLU-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CCC1CCC(N[C@@H](C)c2ccc(F)cc2)CC1 20022265 LYBFTYWXDUXOFN-FUJMWEONSA-N 249.373 4.445 0 40 BIAB in-vitro Cc1ccc(Sc2cc(C)c(N)cc2C)cc1 223782237 GBTIZGPAYNVDHR-UHFFFAOYSA-N 243.375 4.345 0 40 BIAB CC(C)[C@@H]1CC(C)(C)Cc2ccccc21 1643358 ICEPCXIXWOSJPO-AWEZNQCLSA-N 202.341 4.399 0 40 BIAB CCCCSCC(=O)c1ccc(Cl)cc1 16639382 RLXBJJMGAVUYGO-UHFFFAOYSA-N 242.771 4.056 0 40 BIAB C[C@H]1CCCC[C@H]1CNC[C@H]1CCCC[C@H]1C 4777880 BJKMDPNFQQLFEU-GEEKYZPCSA-N 237.431 4.229 0 40 BIAB Nc1ccc(Sc2ccccc2)c(Cl)c1 19845494 CKRNYBQUMRCICU-UHFFFAOYSA-N 235.739 4.073 0 40 BIAB Cc1cccc(N[C@H](C)c2cccs2)c1 19877131 AOEQLFYQSWXJFH-LLVKDONJSA-N 217.337 4.230 0 40 BIAB Cc1ccc(NCc2cccc(F)c2)c(C)c1 19877353 LLZRRNVGXDSMLR-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Fc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 57557736 PEARESWMUKMNOF-UHFFFAOYSA-N 230.326 4.294 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(F)c(Cl)c1 233326641 ZLYPKJSLANBFLO-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB C=CCCC(=O)c1cc(C)c(Cl)c(C)c1 382700060 NSBRQBBHULHHQH-UHFFFAOYSA-N 222.715 4.106 0 40 BIAB CC(=O)c1ccc(-c2ccccc2Cl)cc1 339054 KQNNNDZVEYLTHF-UHFFFAOYSA-N 230.694 4.210 0 40 BIAB CC(C)N[C@H](C)c1ccc(Cl)cc1Cl 19880634 RJQDPGQDNFLUQP-MRVPVSSYSA-N 232.154 4.052 0 40 BIAB C=CCCC(=O)C=C[C@@H]1C(C)=CCCC1(C)C 20230821 FXCYGAGBPZQRJE-OAHLLOKOSA-N 232.367 4.460 0 40 BIAB Cc1cc(C)c(-c2ccc(C=O)s2)c(C)c1 82542576 FCFWQYJVMBWMQT-UHFFFAOYSA-N 230.332 4.153 0 40 BIAB CC(C)=CC(=O)c1ccc(CC(C)C)cc1 382676789 VCSUMQKVJGZTEF-UHFFFAOYSA-N 216.324 4.034 0 40 BIAB COc1ccc(C2CCCCC2)cc1Cl 409737 MXKRRTPWDFUSAJ-UHFFFAOYSA-N 224.731 4.396 0 40 BIAB COc1ccc(/C=C2\C=Cc3ccccc32)cc1 1730576 GESIZRSIANBQLM-NTCAYCPXSA-N 234.298 4.263 0 40 BIAB c1ccc2c(c1)CN(c1cccc3ccccc13)C2 5338623 IZYPNZAXWHHNNR-UHFFFAOYSA-N 245.325 4.360 0 40 BIAB C[C@H](Nc1ccc(F)cc1)c1cccs1 19942156 ONJVGPSUVIERAU-VIFPVBQESA-N 221.300 4.060 0 40 BIAB Clc1ccc2oc(-c3ccccc3)cc2n1 72284023 XPTZPTVRNMXQEA-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB Cc1cccc(C(=O)c2cccc(F)c2Cl)c1 95917175 GEQOJYBZCRJLOJ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB C=CC(=O)O[C@@H](C)CC[C@H](CC)CCCC 1698720 VVLHWRBFHSDCKY-QWHCGFSZSA-N 226.360 4.101 0 40 BIAB Cc1cccc(CCC(=O)C2CCCCC2)c1C 2517470 XZLUOTXRQAPORH-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB Clc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1 3849389 DVZFAPMNLBLVRC-OLZOCXBDSA-N 249.741 4.023 0 40 BIAB biogenic CC1=CC[C@@H]([C@H]2OC[C@@H]3CC=C(C)[C@H]2C3)CC1 4026926 NFUGWSRCZPQFDC-KLHDSHLOSA-N 232.367 4.104 0 40 BIAB biogenic CCCCSc1ccc(C(=O)CC)cc1 4659016 WPXXHOMEOUTVNI-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc2c(c1)CCO2 37358634 FOUVRJHHMBRXSF-GFCCVEGCSA-N 246.350 4.021 0 40 BIAB Cc1ccc(F)cc1-c1ccc(S)cc1 95728343 NTGIXIODTYAXEQ-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CC1=CC(C)(C)CC(=S)N1c1cccc(F)c1 124972 IWSPQMAWYVQBIO-UHFFFAOYSA-N 249.354 4.293 0 40 BIAB CCCCN(CCCC)C(=O)c1cccc(C)c1 1768562 FUSJFDNAAFTNNM-UHFFFAOYSA-N 247.382 4.037 0 40 BIAB CC[C@@H](C)SCC(=O)c1cccc(Cl)c1 35182681 OTVWTNVUEHIZPJ-SECBINFHSA-N 242.771 4.054 0 40 BIAB CCCC1CCC(C2CCC(CO)CC2)CC1 49588463 ALAOSSIICXVRMS-UHFFFAOYSA-N 238.415 4.392 0 40 BIAB Clc1ccc2nc(-c3ccncc3)sc2c1 73638665 QMBNWQNVYGTWGN-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CC1(C)CCCC(C)(C)N1c1ccccc1 95611852 RNJVWBFTXMDUBU-UHFFFAOYSA-N 217.356 4.234 0 40 BIAB CNc1ccc(/C=C2\C=Cc3ccccc32)cc1 1627415 NGLDRQSSOKKORP-NTCAYCPXSA-N 233.314 4.296 0 40 BIAB Clc1cccc(Sc2ccccc2)c1 1720841 YNJLAXHIFOICPE-UHFFFAOYSA-N 220.724 4.491 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(Cl)cc1Cl 40930101 QJIGAGRWYLROSI-SSDOTTSWSA-N 231.122 4.222 0 40 BIAB CCSc1ccc(C(=O)CC(C)(C)C)cc1 82607243 XWBRZXYLVHEGIZ-UHFFFAOYSA-N 236.380 4.418 0 40 BIAB Cc1ccn2cc(-c3ccc(Cl)s3)nc2c1 105757570 KRLJXPYGIAFSCO-UHFFFAOYSA-N 248.738 4.025 0 40 BIAB C=CCCC(=O)C=C[C@H]1C(C)=CCCC1(C)C 20230823 FXCYGAGBPZQRJE-HNNXBMFYSA-N 232.367 4.460 0 40 BIAB Cc1ccc(-c2c[nH]c(=S)n2CC(C)C)cc1 26423022 HXHBYPVIVKISPP-UHFFFAOYSA-N 246.379 4.177 0 40 BIAB CC[C@@H](C)SCC(=O)c1ccccc1Cl 35182573 IHRSVRSPNUTHOK-SECBINFHSA-N 242.771 4.054 0 40 BIAB CCC(CC)[C@@H](NC)c1ccc(Cl)cc1 35464725 QMGXLQIXKCWDIA-CYBMUJFWSA-N 225.763 4.037 0 40 BIAB in-vitro Cc1nc2c(F)cccc2c(Cl)c1C(C)C 61688961 RDFHWVKIABBZEX-UHFFFAOYSA-N 237.705 4.459 0 40 BIAB in-vitro CC[C@H](C)C(=O)c1c(OC)ccc2ccccc12 575358668 YCVIDKUREKXHCJ-NSHDSACASA-N 242.318 4.077 0 40 BIAB CC(C)c1ccc(NC(=O)CC(C)(C)C)cc1 382438 UHYHGYXIVRVNQH-UHFFFAOYSA-N 233.355 4.185 0 40 BIAB c1ccc(-c2cnoc2-c2ccccc2)cc1 1578966 PHHYPNOXXPWYII-UHFFFAOYSA-N 221.259 4.009 0 40 BIAB CCC(CC)C(=O)O[C@@H]1CCCC[C@H]1C(C)C 1583809 BCXOJVNKKKQSOK-UONOGXRCSA-N 240.387 4.181 0 40 BIAB CCC[C@H]1OC2(CCC(C)CC2)OC[C@H]1CC 1670465 KNEXJUKDVBTYRE-PIOWNMBXSA-N 240.387 4.135 0 40 BIAB COc1ccc(C(=C(F)F)c2ccccc2)cc1 26897471 XBZDGBXTUPBHDX-UHFFFAOYSA-N 246.256 4.351 0 40 BIAB Cc1noc(C2CC2)c1N[C@@H](C)CC1CCCC1 95945443 DCHSDZVCDLYYPL-JTQLQIEISA-N 248.370 4.241 0 40 BIAB C[C@@H]1CCC[C@@H](Nc2nc3ccccc3o2)[C@@H]1C 37980293 ZZSAEVPJQASIEZ-IJLUTSLNSA-N 244.338 4.064 0 40 BIAB CC[C@H](C)C(=O)c1ccc(CC(C)C)cc1 36941301 XFFGZIUHJMIKJA-LBPRGKRZSA-N 218.340 4.114 0 40 BIAB CCc1cc(CC)cc(Oc2cccc(N)c2)c1 90415449 AFWHPCWAPLZHEM-UHFFFAOYSA-N 241.334 4.186 0 40 BIAB CC(C)CN[C@@H](C)c1cccc(OCC(C)C)c1 225164298 PFVKEPCIMNGEBL-AWEZNQCLSA-N 249.398 4.028 0 40 BIAB c1ccc(C[C@H]2C[C@H]2c2ccccc2)cc1 1709877 ARBKNNZVMINNDZ-HOTGVXAUSA-N 208.304 4.033 0 40 BIAB CC[C@H](OC)n1c2ccccc2c2ccccc21 2111347 HIYAISWQVRVOGX-INIZCTEOSA-N 239.318 4.350 0 40 BIAB biogenic Cc1ccsc1C(=O)CCC1CCCC1 42728628 RKIAVIHVYXXBID-UHFFFAOYSA-N 222.353 4.210 0 40 BIAB O=C(O)c1cccc2cccc(-c3ccccc3)c12 71256850 MLIDMVMMZZFWFZ-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB CCCCN[C@@H](C)c1cccc(O[C@@H](C)CC)c1 225163826 WWGPCOQYEKHXCG-KBPBESRZSA-N 249.398 4.315 0 40 BIAB CC[C@H](Cl)C(=O)c1cccc(C(C)C)c1 382675239 NOJUAQBDCMRGOC-LBPRGKRZSA-N 224.731 4.010 0 40 BIAB CCC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1 1866942 YSDKJGIPGJKMSR-KGLIPLIRSA-N 238.371 4.079 0 40 BIAB C[C@H](NC1CCCCCC1)c1cccs1 20561441 MICKHYSRVOEHEO-NSHDSACASA-N 223.385 4.122 0 40 BIAB Cc1cc2nc(-c3ccccc3C)oc2cc1C 73639617 XYXVUBNCRGYLIY-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CCC[C@H](C)C(=O)c1cc(F)ccc1Cl 164578157 DHKAGCPSHYWXRK-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CCCOC(=O)CCCCCC1CCCCC1 1566577 NLMCOVQIBUWMNC-UHFFFAOYSA-N 240.387 4.470 0 40 BIAB c1ccc(COc2ccc(C3CC3)cc2)cc1 95830158 SARLPFLSHPDCIP-UHFFFAOYSA-N 224.303 4.143 0 40 BIAB O=C(CCCC1CCCCC1)OC1CCCC1 1566574 IKWKABHFKRBPOZ-UHFFFAOYSA-N 238.371 4.223 0 40 BIAB CC(=O)OC1CCCCCCCCCCC1 5437780 AWJATTSJDXARCL-UHFFFAOYSA-N 226.360 4.223 0 40 BIAB CC(C)N[C@H](C)c1cc(Cl)ccc1Cl 19880630 GILSBDGKPHUJOW-MRVPVSSYSA-N 232.154 4.052 0 40 BIAB CC(C)(C)c1ccc2c(Cl)nccc2c1 36257964 NNIVIJZETJEDMO-UHFFFAOYSA-N 219.715 4.186 0 40 BIAB CC(C)c1ccc([C@H](O)c2cccc(F)c2)cc1 37532420 AXYUTFPLBPZYSW-INIZCTEOSA-N 244.309 4.031 0 40 BIAB Cc1cc(NCc2ccccc2F)ccc1Cl 80053705 IAIYTMFFBNLXKV-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Oc1cccc(O)c1/N=N/c1ccc(Cl)cc1 110341814 NPUOQONPEVSDPV-CCEZHUSRSA-N 248.669 4.167 0 40 BIAB O=C(c1c(Cl)cccc1Cl)C1CCCC1 167749411 ZRHZZFPDXGNEQY-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB CCC[C@H](C)C(=O)c1cc(C)ccc1Cl 308819087 XEEXUPAGHKXUEK-JTQLQIEISA-N 224.731 4.267 0 40 BIAB S=c1sc2c(s1)SCCCS2 70390 DOEVIAQPIMUTRZ-UHFFFAOYSA-N 238.449 4.127 0 40 BIAB Cc1cc2c(cc1C)[C@@H](C)CC(C)(C)N2 971869 ZHYQUVAZTCEITH-NSHDSACASA-N 203.329 4.001 0 40 BIAB CCCCC(=O)[C@@H]1CCS[C@](C)(CC)C1 2372342 DWJUDPYNGIAEQK-DGCLKSJQSA-N 228.401 4.058 0 40 BIAB CC1=C[C@@H](C)[C@H](CNC2CCCCC2)[C@@H](C)C1 4844018 SCIDAAFYEQBFPN-YCPHGPKFSA-N 235.415 4.147 0 40 BIAB CC(=O)O[C@@H](C)/C=C/C1=C(C)CCCC1(C)C 5191517 WODKSVNXBYBTQC-BCPZQOPPSA-N 236.355 4.021 0 40 BIAB endogenous,in-man CCC[C@H](C)OC(=O)Nc1cccc(Cl)c1 5785581 NURAPFQDXWCCIJ-VIFPVBQESA-N 241.718 4.077 0 40 BIAB CC[C@@H](C)N[C@H](CC)c1cccc(Cl)c1 19882235 XKZMPUJCUOIJAE-ZWNOBZJWSA-N 225.763 4.179 0 40 BIAB Cc1ccc(Cl)cc1-c1ccccc1 81147555 XQPZIHBHSJMJDO-UHFFFAOYSA-N 202.684 4.315 0 40 BIAB Cc1cc2ccc(-c3ccccc3)cc2[nH]1 89203482 LUHAOVUAXLSXCG-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB C1=Cc2ccccc2/C1=C/c1ccccc1 1587622 SJWIOZSGMUJDFJ-NTCAYCPXSA-N 204.272 4.254 0 40 BIAB CC1=C[C@@H](c2c(O)cccc2O)C(=C(C)C)CC1 2031936 RODXZXIPDTVWJY-CYBMUJFWSA-N 244.334 4.258 0 40 BIAB Cc1cccc(Cn2c(C)cc3ccccc32)c1 6628066 KVMSZPPXZGJMBI-UHFFFAOYSA-N 235.330 4.306 0 40 BIAB CCCCOC(=N)N(CCCC)c1ccccc1 17300609 XOQLTAJYVBLFLC-UHFFFAOYSA-N 248.370 4.045 0 40 BIAB CCCCCCOc1ccc(F)cc1S 95732516 BQYHMRGVVGMROX-UHFFFAOYSA-N 228.332 4.074 0 40 BIAB CC(C)CCC[C@H](C)Cc1ccc(O)cc1 13319945 QFMWIQGYVNZXKN-ZDUSSCGKSA-N 220.356 4.397 0 40 BIAB CCCCc1ccc2nccc(Cl)c2c1 35731084 POECZPZPMZUISU-UHFFFAOYSA-N 219.715 4.231 0 40 BIAB CCC[C@H](C)C(=O)c1cc(F)c(Cl)c(F)c1 382677451 YPFGSHWXMCVLLA-ZETCQYMHSA-N 246.684 4.237 0 40 BIAB C[C@@]1(c2ccccc2)C[C@@]1(C)c1ccccc1 1024143 HXAAXPCCMXWUGY-IRXDYDNUSA-N 222.331 4.306 0 40 BIAB CC1(C)O[C@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@H]23 12656257 IKOLIGYNXYWECM-UTNFCUCBSA-N 242.362 4.224 0 40 BIAB CC(C)Oc1cccc(-c2cccc(S)c2)c1 95728356 UIYSIAXMIYZKOE-UHFFFAOYSA-N 244.359 4.430 0 40 BIAB Cc1ccc(Cl)cc1C(=O)c1cccc(F)c1 95916562 SSDAGHNNOLFARQ-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC1(C)c2ccc(C=O)cc2C(C)(C)C1(C)C 96171778 LXWCLPSORLDYAQ-UHFFFAOYSA-N 230.351 4.094 0 40 BIAB CC(C)(C)Cc1cssc1=S 1609026 BCEFZVIHOSVOJI-UHFFFAOYSA-N 204.385 4.128 0 40 BIAB C[C@H](N[C@H](C)c1ccc(F)cc1)c1ccccc1 19878331 VUKXJACOTHKDES-QWHCGFSZSA-N 243.325 4.238 0 40 BIAB CCC1CCC(N[C@H](C)c2ccc(F)cc2)CC1 20022268 LYBFTYWXDUXOFN-VEAWUBTESA-N 249.373 4.445 0 40 BIAB in-vitro CC(C)c1ccc([C@H](O)c2ccc(F)cc2)cc1 37532402 WIKWUDWJBLHYLW-INIZCTEOSA-N 244.309 4.031 0 40 BIAB c1ccc2c(NCC3CCC3)cccc2c1 83838192 MNCMDKFLUXZXRQ-UHFFFAOYSA-N 211.308 4.052 0 40 BIAB CC[C@H]1CC[C@H]([C@H]2CC[C@H](CO)CC2)CC1 299888658 SEEQJPDRIBEDIC-KTSLABGISA-N 224.388 4.002 0 40 BIAB Cc1cc(C=O)c2c(C)ccc(C(C)C)cc1-2 2564968 CDVRGGMPPUFSFH-UHFFFAOYSA-N 226.319 4.344 0 40 BIAB biogenic,in-vitro Cc1ccc(S[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 4799893 GKSINZIJUQNPOG-OUCADQQQSA-N 218.365 4.276 0 40 BIAB CC1(C)CCSc2c(C3CC3)cc(C=O)cc21 114357739 MOERXSYZVCFYFX-UHFFFAOYSA-N 246.375 4.150 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(OC(C)C)c1 229269643 WFMNEIBBSYBQSN-LBPRGKRZSA-N 234.339 4.093 0 40 BIAB CCCCC(=O)Nc1ccccc1[C@@H](C)CC 2052446 YKNZCTVSEHIFAQ-LBPRGKRZSA-N 233.355 4.329 0 40 BIAB CSc1cccc(NC2CCCCC2)c1 19900678 WWZFIELTHYZPHN-UHFFFAOYSA-N 221.369 4.153 0 40 BIAB CSc1cc(F)cc(F)c1OCCC(C)C 95732909 CCEJMJUUQMRVFI-UHFFFAOYSA-N 246.322 4.112 0 40 BIAB Cc1c(Cl)cccc1NC(=O)CC(C)(C)C 8300036 ALVRQBOMLKTPNI-UHFFFAOYSA-N 239.746 4.023 0 40 BIAB Nc1ccc(-c2ccccc2)c2ccccc12 39392019 HPNTZCAYLSSXRP-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB Cc1cc2nc(-c3ccc(F)cc3)oc2cc1C 62533401 RPAFPSPCOAUSMZ-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CCCCC[C@@H](C)C1=NC(C)(C)C[C@H](C)O1 1619057 HVKSXNJMEPSHCB-NEPJUHHUSA-N 225.376 4.189 0 40 BIAB CC/C=C/CCCCCCCCOC(C)=O 2009361 MFFQOUCMBNXSBK-SNAWJCMRSA-N 226.360 4.246 0 40 BIAB in-vitro Cc1n[nH]c(C)c1-c1ccc(-c2ccccc2)cc1 3848362 NGWYWFHMKAMCBI-UHFFFAOYSA-N 248.329 4.361 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(Cl)s1 36943065 HCBRTIUDJAGGPW-ZETCQYMHSA-N 216.733 4.020 0 40 BIAB CC(C)=CCC/C(C)=C/C[C@@H]1CCCC1=O 2384631 ZNSALEJHPSBXDK-UELRPHRMSA-N 220.356 4.438 0 40 BIAB endogenous,in-man CCCCCCC(=O)NC1CCCCCCC1 5460907 RFTQADRFAKDYMX-UHFFFAOYSA-N 239.403 4.186 0 40 BIAB C/C(=C\CC[C@@]1(C)CCCC(C)(C)C1)CO 98175140 NCERZFFKUDLZND-COSNYCCFSA-N 224.388 4.312 0 40 BIAB C[C@H]1CC2(CCCCC2)Nc2ccccc21 3637945 ANOYUMWWPGMFRH-LBPRGKRZSA-N 215.340 4.309 0 40 BIAB biogenic c1ccc2c(c1)N=C1CCC[C@H]3CCCC[C@@]123 5029390 JTCMWTJKOOOHCD-WBMJQRKESA-N 225.335 4.385 0 40 BIAB CCCC[C@H](CC)C(=O)c1sccc1C 42728622 ZWIPALTZKRZOST-NSHDSACASA-N 224.369 4.456 0 40 BIAB CCCCC1(O)C(C)(C)c2ccccc2C1(C)C 96171783 BIXDYDZCCTWISP-UHFFFAOYSA-N 246.394 4.177 0 40 BIAB CCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1 100014110 OQIHEFMTIUJJET-LLZFXZEUSA-N 238.371 4.094 0 40 BIAB CCCC[C@@H](CC)C(=O)c1cccs1 2045241 USFKHHRZQVOPSU-SNVBAGLBSA-N 210.342 4.147 0 40 BIAB Cc1ccc(C)c(-c2nc3cc(C)ccc3o2)c1 22334901 LKIDGGQTIUZBFC-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CC(C)[C@@H](C)N[C@@H](C)c1ccc(Cl)s1 35286382 ZZXWEAKMCJTKTI-BDAKNGLRSA-N 231.792 4.097 0 40 BIAB CCCc1ccc(C(=O)CC(C)(C)C)cc1 36941151 KSVOEMFVAXGDNB-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB Fc1ccc(SCc2ccccc2)cc1 97635328 HOYLCOGRUYQDJO-UHFFFAOYSA-N 218.296 4.118 0 40 BIAB Cc1ccc2c(c1N)[C@H](C)CC21CCCCC1 1308745 CAILETNEDRFLJN-GFCCVEGCSA-N 229.367 4.286 0 40 BIAB Fc1ccc(CNC2CCCCCCC2)cc1 7521912 UFRQKGYGCGFOJQ-UHFFFAOYSA-N 235.346 4.028 0 40 BIAB CCC(CC)C(=O)Nc1cc(Cl)ccc1C 361783 JEIACRICTDRCTF-UHFFFAOYSA-N 239.746 4.023 0 40 BIAB c1ccc2c(c1)ccc1c3c([nH]c12)CCCC3 1700934 BDYJXKZFVGDFNI-UHFFFAOYSA-N 221.303 4.200 0 40 BIAB CC(C)[C@H]1CC(C)(C)Cc2ccccc21 3122100 ICEPCXIXWOSJPO-CQSZACIVSA-N 202.341 4.399 0 40 BIAB CCCCCCOC(=O)[C@@H](CC)CCCC 5511824 HGJAQCVKJLUCKW-ZDUSSCGKSA-N 228.376 4.326 0 40 BIAB Clc1ccc(NC2CCCCCC2)cc1 19231197 IRIBKPCHNGKBLZ-UHFFFAOYSA-N 223.747 4.475 0 40 BIAB CC[C@@H](C(=O)c1ccc(C)cc1)c1ccccc1 34433511 AJJKBJGECVLVCP-MRXNPFEDSA-N 238.330 4.372 0 40 BIAB N#CC1(c2ccc3ccccc3c2)CCCC1 142365032 ROCIEOUYIMZFGP-UHFFFAOYSA-N 221.303 4.175 0 40 BIAB S=c1oc2ccccc2n1Cc1ccccc1 366298 RVWZYOIGLKPNDK-UHFFFAOYSA-N 241.315 4.012 0 40 BIAB Cc1cc(Cl)nc(-c2ccc(C(C)C)cc2)n1 37409234 VKOIZSIKTKBEIT-UHFFFAOYSA-N 246.741 4.229 0 40 BIAB Cc1cccc(Cl)c1C(=O)C1CCCC1 308818285 WPUWIRUVVQZYIH-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB Cc1cc2c(sc3ccccc32)c(C)n1 495248 NVHCMDGFGBAMIZ-UHFFFAOYSA-N 213.305 4.066 0 40 BIAB c1ccc(Oc2ccccc2-n2cccc2)cc1 1519673 FCNXRSOABQMHPR-UHFFFAOYSA-N 235.286 4.270 0 40 BIAB CCC(C)(C)C(=O)c1ccccc1C(F)(F)F 2514205 FOBZKAGFLOPEFI-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB Cc1ccc(C)c([C@H](O)c2cccc(Cl)c2)c1 40248249 GSICEIMJBDKPML-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CCCCCCC(=O)c1cc(F)cc(F)c1 53779382 GJEONRARHRCAHO-UHFFFAOYSA-N 226.266 4.118 0 40 BIAB CC(=O)O[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 6037494 OAKWLQFVIYUNRW-OUCADQQQSA-N 240.387 4.181 0 40 BIAB CC(C)c1ccc(Oc2ccc(C=O)cc2)cc1 11960878 CCHLJWKIPGOLAP-UHFFFAOYSA-N 240.302 4.415 0 40 BIAB Cc1ccc(C)c(C(=O)c2cccc(C)c2C)c1 37353523 WZGUPFRDHVAPFR-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB Clc1ccc2nc(Cl)cc(Cl)c2c1 82788806 ALESUIVUHLTNLB-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB CC(C)CCOc1ccc(S)cc1Cl 95732688 ZXESLCJYXJAJML-UHFFFAOYSA-N 230.760 4.054 0 40 BIAB COc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1 164054351 VLRZNXSVTDPZCG-GFCCVEGCSA-N 248.366 4.340 0 40 BIAB FC(F)c1c[nH]c2cc(Cl)cc(Cl)c12 575628840 COFHUEHLKNUYLV-UHFFFAOYSA-N 236.048 4.412 0 40 BIAB CCC(CC)C(=O)O[C@H]1CCCC[C@H]1C(C)C 1583808 BCXOJVNKKKQSOK-KBPBESRZSA-N 240.387 4.181 0 40 BIAB CCCC/C=C/C(Cl)(Cl)C(F)(F)F 2530843 WJOURPVKVDQPRH-AATRIKPKSA-N 235.076 4.469 0 40 BIAB Nc1cccc(Cl)c1OC1CCCCCC1 8730305 FAVDWIBQZSEJLE-UHFFFAOYSA-N 239.746 4.024 0 40 BIAB c1ccc2sc(NC3CCCCC3)nc2c1 15015192 UPWPIFMHSFSVLE-UHFFFAOYSA-N 232.352 4.041 0 40 BIAB biogenic Cc1ccc(C)c(-c2nc3cccc(C)c3o2)c1 73639587 HEMONNOSQSKEQR-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1ncc(-c2ccccc2)c2ccccc12 1065255 ACAMJWJNNOQKRZ-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB Cc1ccc(Cl)cc1C(=O)c1ccc(F)cc1 75872170 LNIFCFMZMGCAEM-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Fc1ccc(-c2c(F)cccc2Cl)cc1 81135182 AKGGBUWIEMZIDC-UHFFFAOYSA-N 224.637 4.285 0 40 BIAB Cc1cccc(C(=O)c2cccc(Cl)c2C)c1 95916329 MZXJCXDEGYBCHX-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CC1=CC[C@@H]2[C@H]3[C@H](C(C)C)CC[C@@]2(C)[C@@H]13 231223070 VLXDPFLIRFYIME-VYDRJRHOSA-N 204.357 4.271 0 40 BIAB CCCOc1ccc(-c2ccccc2)cc1 1605504 XZPRKBDNMQXKJB-UHFFFAOYSA-N 212.292 4.142 0 40 BIAB C/C=C(/C)C(=O)OC/C=C(\C)CCC=C(C)C 2036790 OGHBUHJLMHQMHS-NHXYFRIFSA-N 236.355 4.189 0 40 BIAB Nc1cc(-c2ccccc2)cc2ccccc12 34017292 UWJJPAPIXROBPH-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB Cc1ccccc1[C@H](O)c1ccc(C(C)C)cc1 37532426 ARSFAKSPGXCTGM-QGZVFWFLSA-N 240.346 4.200 0 40 BIAB Clc1ccccc1Nc1nc2ccccc2o1 110649 YCVGAYXIQCGTFE-UHFFFAOYSA-N 244.681 4.225 0 40 BIAB c1coc(-c2nc(-c3cccs3)cs2)c1 6744451 DLLHPFQXCUBVSZ-UHFFFAOYSA-N 233.317 4.132 0 40 BIAB C=Cn1c([C@@H](C)c2cc(C)c(C)[nH]2)cc(C)c1C 16266784 XCHPTBAFJIGZKK-LBPRGKRZSA-N 242.366 4.302 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](Oc1ccccc1)C2 1696669 OYPGSSINLUSXOL-JGGQBBKZSA-N 230.351 4.280 0 40 BIAB Cc1cc(Cl)c2c(Cl)ccc(C)c2n1 2564321 CPOIUXDRGLGBNU-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB Cc1ccccc1CNc1ccc(F)c(Cl)c1 20310598 HIIUSTSLOBXASR-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB [C-]#[N+]c1c(Cl)cc(Cl)cc1Cl 60195591 FXJGRGSNBWBJRZ-UHFFFAOYSA-N 206.459 4.198 0 40 BIAB [C-]#[N+]c1ccccc1-c1ccccc1[N+]#[C-] 255190516 XSWYHEZSIQEXMN-UHFFFAOYSA-N 204.232 4.455 0 40 BIAB S=c1c2ccccc2sn1-c1ccccc1 329431 GEXHAZFLFFICCA-UHFFFAOYSA-N 243.356 4.421 0 40 BIAB Cc1ccc(NC(=O)CCC2CCCC2)cc1C 505427 OUXFUTSZOONCRH-UHFFFAOYSA-N 245.366 4.212 0 40 BIAB Cc1cc(C)c(C)c(C(=O)OCC(C)(C)C)c1C 1600002 WVOJUBWOSLBWCW-UHFFFAOYSA-N 248.366 4.123 0 40 BIAB C1=Nc2ccccc2/C1=C\c1c[nH]c2ccccc12 1708072 DBWOMMLCMHIBTN-LCYFTJDESA-N 244.297 4.424 0 40 BIAB c1ccc2c(c1)Nc1ccccc1[C@@H]1C[C@H]21 17918043 FGIQVRDFRKFMLB-BETUJISGSA-N 207.276 4.015 0 40 BIAB CC(C)c1ccc([C@@H](O)c2ccc(F)cc2)cc1 37532403 WIKWUDWJBLHYLW-MRXNPFEDSA-N 244.309 4.031 0 40 BIAB O=C(O)c1ccc(C2CCCCC2)c(Cl)c1 59822957 WGHBJANAAQKWTJ-UHFFFAOYSA-N 238.714 4.086 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(N(C)C)cc1 575358110 CIMFRGYWJBJRFZ-CYBMUJFWSA-N 247.382 4.152 0 40 BIAB CC(C)(C)c1cc(C(=O)O)c(C(C)(C)C)s1 480972 GEQPOLMSSLZGMF-UHFFFAOYSA-N 240.368 4.041 0 40 BIAB CC1=C(/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 17284937 QPYAIIGNPFMEIE-LFOHPMNASA-N 234.339 4.100 0 40 BIAB C[C@H](N[C@H](C)c1ccccc1F)c1ccccc1 19878319 ZZXAHUZHXSXCSK-QWHCGFSZSA-N 243.325 4.238 0 40 BIAB Cc1ccc(C(=O)C2CCCCC2)cc1Cl 49828403 PIMGGOKAPKLTCZ-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB CSc1ccc2c(c1)C(C)=CC(C)(C)N2 197614851 QLTGXHLEUGNLBE-UHFFFAOYSA-N 219.353 4.016 0 40 BIAB Cc1cc(C)c(-c2cccc(C=O)c2)c(C)c1 33427524 SIAIYLSMIRVVMH-UHFFFAOYSA-N 224.303 4.091 0 40 BIAB Clc1cc(Cl)c2cccc(Cl)c2n1 82788805 JCRQKHXDOFFTDM-UHFFFAOYSA-N 232.497 4.195 0 40 BIAB Fc1ccc(CSc2ccccc2)c(F)c1 95733138 VIQWLTUNDHGGEJ-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB CCc1ccc(CNC2CCCCCC2)cc1 8337954 GISAAZGOHRLTDA-UHFFFAOYSA-N 231.383 4.061 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(F)cc1 36940517 XNJQNVHWEWFKGK-LLVKDONJSA-N 222.303 4.225 0 40 BIAB CCCN[C@H](CC)c1cccc(Cl)c1Cl 55224109 OLJGPGLNCCOAJP-LLVKDONJSA-N 246.181 4.444 0 40 BIAB CC(F)(F)c1c(Cl)ccc(F)c1Cl 66330526 WWTCPWNBAYCCDJ-UHFFFAOYSA-N 229.028 4.244 0 40 BIAB Cc1cccc(C)c1CNCCC1=CCCCC1 83372043 VVRPZACRCFMOBJ-UHFFFAOYSA-N 243.394 4.284 0 40 BIAB CSc1ccc(OCC(C)C)c(Cl)c1 95733016 DKEFKCXUKIYWOV-UHFFFAOYSA-N 230.760 4.097 0 40 BIAB CCCCCC(=O)c1ccc(C)c(Cl)c1 95916423 XJFUBSXCPVALSL-UHFFFAOYSA-N 224.731 4.411 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccccc1C 167791530 VTYNRCAJXWQTDJ-CYBMUJFWSA-N 218.340 4.394 0 40 BIAB c1ccc(C[C@@H]2C[C@@H]2c2ccccc2)cc1 1709880 ARBKNNZVMINNDZ-HZPDHXFCSA-N 208.304 4.033 0 40 BIAB CCCC[C@@H](CC)C(=O)CC(=O)c1ccccc1 38272818 GGQOYCFZZZEZMA-CYBMUJFWSA-N 246.350 4.045 0 40 BIAB c1cc([C@@H]2CCCN2CC2CCCCC2)cs1 40105872 VBCQOFHOTDTCSP-HNNXBMFYSA-N 249.423 4.465 0 40 BIAB Cc1ccccc1CN[C@H]1CCCC(C)(C)C1 79977546 UNGKPMGQHFGHPI-HNNXBMFYSA-N 231.383 4.053 0 40 BIAB Cc1ccc([C@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)c(O)c1 100769613 GAFLGZGJEOWWEJ-MYZSUADSSA-N 244.378 4.486 0 40 BIAB biogenic CCCCC(=O)c1ccccc1C(C)C 230474240 QKBRHLKVOFXZLL-UHFFFAOYSA-N 204.313 4.183 0 40 BIAB CCCCCN(C(=O)CCC)c1ccccc1 1693240 WRRDUYVTNRWZST-UHFFFAOYSA-N 233.355 4.010 0 40 BIAB c1ccc2cc(-c3cc4ccncc4[nH]3)ccc2c1 22015784 BTADNDQVZGYPID-UHFFFAOYSA-N 244.297 4.383 0 40 BIAB CC(C)=C[C@H]1CCCC[C@H]1NC1CCCCC1 2275473 ZKPJTWZLPBQWMW-GDBMZVCRSA-N 235.415 4.434 0 40 BIAB c1ccc2c(c1)CN(c1ccc3ccccc3c1)C2 6347181 ZAGJONPPZWBJDW-UHFFFAOYSA-N 245.325 4.360 0 40 BIAB Cc1ccc([C@H](O)c2cccc(Cl)c2)c(C)c1 40245774 YXZPWTJWESKHMS-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB Fc1ccc(F)c(C(F)(F)c2ccccc2)c1 66330567 FFWXLTKTKVPHNM-UHFFFAOYSA-N 240.199 4.105 0 40 BIAB Cc1ccc(S[C@H]2C[C@H]3CC[C@@H]2C3)cc1 4799895 GKSINZIJUQNPOG-SCRDCRAPSA-N 218.365 4.276 0 40 BIAB CCCCCOc1ccc(Cl)cc1C(C)=O 48087058 MCGMCVOOBCCCBW-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB CC[C@@H](C)c1ccccc1NC(=O)C(C)(C)C 568842 SKINEMPYRAMZSX-LLVKDONJSA-N 233.355 4.185 0 40 BIAB Fc1cccc2sc(-c3ccccc3)nc12 1682940 CDTAWXASQSOOJN-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CCCCC(=O)Nc1ccc(Cl)c(Cl)c1 2057793 BMSSRNRFXGWOEZ-UHFFFAOYSA-N 246.137 4.122 0 40 BIAB CC[C@@](C)(CC=C(C)C)c1ccncc1 5422737 RFIVXDQKLHDXSE-AWEZNQCLSA-N 203.329 4.106 0 40 BIAB CC(C)[C@@H](C)CC(C)(C)c1ccc(O)cc1 6364860 XEZVCVLCUIUUBX-LBPRGKRZSA-N 220.356 4.352 0 40 BIAB C[C@H](O)[C@]1(C)C[C@@H]2[C@@H](CCCC2(C)C)C[C@@H]1C 12296210 XDFUNZJKZIEFPV-GRYWWWGRSA-N 238.415 4.246 0 40 BIAB biogenic Cc1cccc2nc(-c3ccc(Cl)cc3)oc12 62533967 SRLWOXAUFCOWOZ-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB CCCC(CCC)C(=O)c1ccccc1F 167936758 QGWHLGQUKHUCAE-UHFFFAOYSA-N 222.303 4.225 0 40 BIAB Cc1ccc(CNc2ccc(C)c(C)c2)cc1 5895967 KEIDWOQVFXZPES-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB CC(C)=CCC[C@@H](C)CCNCCc1ccco1 6651164 XEORUHFQYVPPDF-OAHLLOKOSA-N 249.398 4.184 0 40 BIAB CCCCCSc1nc2c(C)cccc2[nH]1 35167660 YPIIQVRUTQBLMU-UHFFFAOYSA-N 234.368 4.154 0 40 BIAB CC(C)(C)CC(=O)c1cccc2ccccc12 70978801 QYCHKJIULXVQBJ-UHFFFAOYSA-N 226.319 4.459 0 40 BIAB Fc1cc(F)cc(CSc2ccccc2)c1 95733156 OEMYNIZQBUOLPW-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB Cc1ccc(-c2ccc(F)c(Cl)c2)o1 62719892 IIFWQIAMLZLGIW-UHFFFAOYSA-N 210.635 4.048 0 40 BIAB F/C(=C(\F)c1ccccc1)c1ccccc1 1420521 VIWUJKBBJRFTMC-YPKPFQOOSA-N 216.230 4.451 0 40 BIAB CC(=O)O[C@H](C)/C=C/C1=C(C)CCCC1(C)C 5191516 WODKSVNXBYBTQC-IDVQTMNDSA-N 236.355 4.021 0 40 BIAB endogenous,in-man Clc1ccc(-c2ccc3[nH]ccc3c2)cc1 16947390 WRCFPBZUXYWGPK-UHFFFAOYSA-N 227.694 4.488 0 40 BIAB Cc1ccc(C)c([C@@H](N)c2ccccc2Cl)c1 19971502 WVAHUVMSUQOYMH-HNNXBMFYSA-N 245.753 4.005 0 40 BIAB in-vitro c1ccc2c(c1)CCC[C@H]2NCC1CCCCC1 19994459 RTJGMJPNUAHVKE-QGZVFWFLSA-N 243.394 4.234 0 40 BIAB Cc1ccnc(Nc2ccc(C(C)C)cc2)c1 199716626 SYIVKIAXMLUXRW-UHFFFAOYSA-N 226.323 4.257 0 40 BIAB CCCCCC[C@@H]1OCC(C)(C)[C@@H](C(C)C)O1 4792301 RRTCDNTVZHNNIU-ZIAGYGMSSA-N 242.403 4.381 0 40 BIAB CCCCCCC(=O)Nc1ccc(C)cc1C 5297528 JKTLGOMNXAYPCS-UHFFFAOYSA-N 233.355 4.212 0 40 BIAB Cc1cc2c(c3ccccc13)[C@H](O)c1ccccc1-2 5733858 ABUOWKSXOCKYHI-GOSISDBHSA-N 246.309 4.210 0 40 BIAB c1ccc(-c2cc3cnsc3s2)cc1 6829710 QQVMRWOWTBMCSR-UHFFFAOYSA-N 217.318 4.025 0 40 BIAB CSc1ccccc1NCc1ccccc1 28188138 NGNOXKIZEXALGU-UHFFFAOYSA-N 229.348 4.021 0 40 BIAB CSc1ccc(-c2cccc(F)c2)cc1 47204949 KFZHWUBETRQPKM-UHFFFAOYSA-N 218.296 4.215 0 40 BIAB CC[C@]1(C)CC(C)(C)c2ccc(C)cc21 90414978 PLILRPNRIQSPRZ-OAHLLOKOSA-N 202.341 4.344 0 40 BIAB Fc1cc(-c2cccc(S)c2)cc(F)c1F 95728376 IYEKOFJJXOYNDN-UHFFFAOYSA-N 240.249 4.060 0 40 BIAB Clc1ccc(Cc2nc3ccccc3o2)cc1 1659636 VMQKODHMSRWEMH-UHFFFAOYSA-N 243.693 4.072 0 40 BIAB CCC[C@@H](O)CC[C@H]1[C@@H](C)CCCC1(C)C 2380007 BVDMQAQCEBGIJR-MJBXVCDLSA-N 226.404 4.390 0 40 BIAB C[C@H]1CC[C@@H](CCOC(=O)C(C)(C)C)C1(C)C 22339227 SEABTGACPZKEQW-RYUDHWBXSA-N 240.387 4.038 0 40 BIAB CCc1ccc2c(c1)c1nc(C)sc1n2CC 541418 QHGDVAVJDUCAQO-UHFFFAOYSA-N 244.363 4.142 0 40 BIAB CC[C@@H](C)c1ccc([C@H](N)c2cccs2)cc1 4218252 VBDAKYDKBDGKNF-ABAIWWIYSA-N 245.391 4.310 0 40 BIAB C/C=C(\C)C(=N)Nc1ccc(Cl)c(Cl)c1 31628386 CEPZRGMGLKSKKE-XVNBXDOJSA-N 243.137 4.349 0 40 BIAB Cc1ccc(-c2nc3cccc(C)c3o2)c(C)c1 73639589 TYOWSZUUNMKUAF-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1cccc(C(=O)C2CCCCCC2)c1 82369550 GFMJBWDZLQMTQZ-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB Cc1ccc(C(C)(C)C)c(O)c1C(C)(C)C 1684113 UHZLTTPUIQXNPO-UHFFFAOYSA-N 220.356 4.296 0 40 BIAB CCC1=C(C)/C(=C/c2cc(C)[nH]c2C)N=C1C 8465798 IZQVBSRUAQBLIT-NVNXTCNLSA-N 228.339 4.173 0 40 BIAB biogenic Cc1cc(C)cc(Oc2ccc(Cl)cc2N)c1 14629397 UMOPZIHSOAINHN-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCC1CCC(c2ccc(C(=O)O)cc2)CC1 16693664 DUJHWZDXZFNEKU-UHFFFAOYSA-N 232.323 4.069 0 40 BIAB Cc1c(Cl)cccc1NCc1ccccc1F 21805193 CBNMSRPPRZCPIO-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC(C)CCCCCCCC=CC(=O)O 27645793 SNTXNGAQYNSTHI-UHFFFAOYSA-N 212.333 4.014 0 40 BIAB CSc1ccc(N[C@H](C)CC(C)C)cc1 19906374 ZNWSNMLFMBDUMK-LLVKDONJSA-N 223.385 4.255 0 40 BIAB Fc1ccc2c(Cl)cc(C(F)(F)F)nc2c1 35940526 ZLFGESKLJIEVLM-UHFFFAOYSA-N 249.594 4.046 0 40 BIAB CCCC[C@H](CC)C(=O)CC(=O)c1ccccc1 38272819 GGQOYCFZZZEZMA-ZDUSSCGKSA-N 246.350 4.045 0 40 BIAB O[C@@H](c1ccc(Cl)c(F)c1)C1CCCCC1 82677781 GVKNYYICRQXPQE-CYBMUJFWSA-N 242.721 4.093 0 40 BIAB Cc1ccccc1CCC(=O)c1ccccc1C 2516359 QFPLZILGFSTKIQ-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1 5011804 NKOYQKQNTMZHRD-UHFFFAOYSA-N 227.351 4.067 0 40 BIAB Cc1ccc(C(=O)c2ccc(F)cc2Cl)cc1 36449905 PHOZNOJRBYUNPR-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCc1csc2ccc(Br)cc12 95935684 ZLCQJVURWZNGLK-UHFFFAOYSA-N 241.153 4.226 0 40 BIAB CC1=CC[C@H]2[C@]3(C)CC[C@]2(C(C)C)[C@@H]1C3 102918407 DDCJLJFWJSAFEV-BARDWOONSA-N 204.357 4.415 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc2ccccc2c1 165267888 DGMOSCSVJBTEOW-GFCCVEGCSA-N 226.319 4.459 0 40 BIAB CCc1cc(C(=O)C=C(C)C)ccc1Cl 382714276 JBIRMYBIBKINSG-UHFFFAOYSA-N 222.715 4.051 0 40 BIAB CC1=CCC(C)(C)C=CCC(C(=O)O)=CCC1 585660630 SKLVDHKDDUKBHT-UHFFFAOYSA-N 234.339 4.100 0 40 BIAB biogenic,in-vitro CCC(=O)c1cccc(-c2ccccc2)c1C 1724613 BUFFAJJFRQFFOW-UHFFFAOYSA-N 224.303 4.255 0 40 BIAB O=CNc1ccc2c3c(cccc13)-c1ccccc1-2 1730700 BKTGWQRJOHJHRK-UHFFFAOYSA-N 245.281 4.056 0 40 BIAB CCC[C@@H]1O[C@](C)(c2ccccc2)OC[C@@H]1CC 4410467 HAYVOSGEKWGTKM-CWRNSKLLSA-N 248.366 4.101 0 40 BIAB Cc1cc(N=Nc2ccccc2C)ccc1N 12359990 PFRYFZZSECNQOL-UHFFFAOYSA-N 225.295 4.301 0 40 BIAB biogenic Cc1cc2ccccc2nc1N(C)c1ccccc1 13214375 FODKOPFBMCXKDK-UHFFFAOYSA-N 248.329 4.311 0 40 BIAB Cc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 22334975 XAHPVOSIWOFJEM-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB C[C@H]1CC[C@H](CCOC(=O)C(C)(C)C)C1(C)C 22339233 SEABTGACPZKEQW-NWDGAFQWSA-N 240.387 4.038 0 40 BIAB CCCCn1c(SCC(C)C)nc(C)c1C 48422123 JWNVCCUHCAOIDU-UHFFFAOYSA-N 240.416 4.048 0 40 BIAB CC1=Nc2ccccc2NC(c2ccccc2)=C1 102590327 GPHXISKSQCTTGD-UHFFFAOYSA-N 234.302 4.246 0 40 BIAB C[C@@H](CC(=O)c1ccccc1F)CC(C)(C)C 164610029 AVIGYMKOEICPKH-NSHDSACASA-N 236.330 4.471 0 40 BIAB CCCCOc1c(Cl)ccc2cccnc12 225389254 PDFKQXOSPPSJGF-UHFFFAOYSA-N 235.714 4.067 0 40 BIAB CSC1=Nc2cc(Cl)ccc2SCC1 1405563 BWXCKIHJLACPGN-UHFFFAOYSA-N 243.784 4.229 0 40 BIAB CCCCCC[C@]1(C)OCC(C)(C)[C@H](C)O1 1682263 IIOJQWBKVMRFQC-GXTWGEPZSA-N 228.376 4.135 0 40 BIAB CO[C@H](c1ccccc1)[C@H](C)c1ccccc1 4600354 RCMWOKYADLDSPX-CJNGLKHVSA-N 226.319 4.178 0 40 BIAB CC(C)c1ccc(C(=O)C2CCCC2)cc1 11631675 DVZMNDUYSBACJV-UHFFFAOYSA-N 216.324 4.183 0 40 BIAB Cc1cccc(Sc2cccc(Cl)n2)c1 71257073 FXKGAVJBBGUZPF-UHFFFAOYSA-N 235.739 4.195 0 40 BIAB CCCC(CCC)C(=O)c1ccncc1Cl 91677889 GVGVMSYRTIOYHW-UHFFFAOYSA-N 239.746 4.134 0 40 BIAB O=C(CC1CCCCCC1)OCc1ccccc1 199812570 SDVKRPZPLYFDPG-UHFFFAOYSA-N 246.350 4.090 0 40 BIAB CCCNCc1cc(C)n(C2CCCCC2)c1C 223676757 KXSMWMZMXGADRA-UHFFFAOYSA-N 248.414 4.110 0 40 BIAB CC(C)(C)CC(=O)c1ccccc1C(F)(F)F 2514158 KRVKXVDPGHKAGY-UHFFFAOYSA-N 244.256 4.324 0 40 BIAB Cc1ccc(C(=O)CCc2ccccc2C)cc1 2516361 VUKGQZRKKYCKBL-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CC[C@H](C)C(=O)c1ccc(C(C)C)cc1 36819404 HTTFTSXFTMNFGG-NSHDSACASA-N 204.313 4.039 0 40 BIAB Clc1cccc(OC(Cl)(Cl)Cl)c1 91251980 SFTPDMXEKLOAAX-UHFFFAOYSA-N 245.920 4.047 0 40 BIAB Clc1ccc(Cl)c(Nc2nccs2)c1 12394434 VMVHCIJTZQXXJZ-UHFFFAOYSA-N 245.134 4.194 0 40 BIAB Fc1ccccc1-c1nc2cc(Cl)ccc2[nH]1 26440466 STQRCABNQRWHAF-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CC1(C)CCC[C@@]2(C)[C@@H]3CCO[C@@]3(C)CC[C@H]12 38198783 YPZUZOLGGMJZJO-CLWVCHIJSA-N 236.399 4.408 0 40 BIAB endogenous,in-man CC1CCC2(CC1)Nc1ccccc1S2 269306 CWYLIYLCWYJNJR-UHFFFAOYSA-N 219.353 4.111 0 40 BIAB CC(C)(C)c1cc2cc(Cl)ccc2[nH]1 1518067 BPYFHRKGIPRJMY-UHFFFAOYSA-N 207.704 4.119 0 40 BIAB in-vitro Cc1c(-c2ccccn2)ccc2ccccc12 13194382 PQJWHHKWBDMMFZ-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB C1=C[C@H]2CCC[C@H](C=C1)C2c1ccccc1 101002592 JGLDFDBRZIAVTE-GJZGRUSLSA-N 210.320 4.313 0 40 BIAB Cc1ccccc1C(=O)[C@@H]1CCC[C@H](C)C1 44979740 YVACPWCVELGCKB-WCQYABFASA-N 216.324 4.004 0 40 BIAB in-vitro CCCCCSc1ccc([C@@H](C)O)cc1 70652866 RRIJBAZDGIJFIO-LLVKDONJSA-N 224.369 4.022 0 40 BIAB C[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 527399762 HIBGOERYLMFOIG-MRVPVSSYSA-N 219.715 4.261 0 40 BIAB CC1=CC[C@H]([C@@H](C)C[C@@H]2CCCC2=O)CC1 5767123 KNHGOYVXAHUDHP-IHRRRGAJSA-N 220.356 4.128 0 40 BIAB CCc1ccc(CNC2CCCCCCC2)cc1 7523406 BQWSFLCRLFXKOH-UHFFFAOYSA-N 245.410 4.452 0 40 BIAB Cc1cc2nc(C)n(CCC(C)C)c2cc1C 7572536 LHTWGDQTHKFCCI-UHFFFAOYSA-N 230.355 4.008 0 40 BIAB O[C@H](c1c(F)cccc1Cl)C1CCCCC1 41287610 QJPROXQPNAXCOW-ZDUSSCGKSA-N 242.721 4.093 0 40 BIAB Cc1cc(SC(C)(C)C)cnc1NC(C)C 72221978 FXYBNVKNSNKUDF-UHFFFAOYSA-N 238.400 4.101 0 40 BIAB CCCCCCOc1cc(C)cc(C)c1C=O 96526254 QFNMPPJHOOPWDG-UHFFFAOYSA-N 234.339 4.075 0 40 BIAB N#CC1(c2cccc3ccccc23)CCCC1 142313409 PSUNHYLHPCPQLC-UHFFFAOYSA-N 221.303 4.175 0 40 BIAB C[C@@H](NC/C=C/c1ccccc1)c1ccccc1 4346203 NDGYDBMQLKJWKE-KUCQQTCKSA-N 237.346 4.051 0 40 BIAB CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)CCC1 15209449 WMOPMQRJLLIEJV-SWLSCSKDSA-N 222.372 4.064 0 40 BIAB biogenic,in-vitro CSc1cc(SC)c(C)c(SC)c1 77583 RUUDMWXVKJLEIE-UHFFFAOYSA-N 230.423 4.161 0 40 BIAB Cc1ccc([C@H](O)c2ccccc2Cl)cc1C 40451642 YLAIRZAHNCMNJB-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB C[C@@H](/C=C/Nc1ccccc1)Nc1ccccc1 104353695 IGLZZKLIVBIROU-FNDVETGQSA-N 238.334 4.113 0 40 BIAB CC(C)c1nc(Cl)c2oc3ccccc3c2n1 217687006 RWJUUNKXGJBSNP-UHFFFAOYSA-N 246.697 4.153 0 40 BIAB CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OCC[C@@H]12 2572845 YPZUZOLGGMJZJO-RRCSTGOVSA-N 236.399 4.408 0 40 BIAB endogenous,in-man CC[C@H](C)[C@H]1CCC[C@@H]([C@H](C)CC)C1=O 4774885 DAHPLMKJYAYVAZ-FNFFVJSTSA-N 210.361 4.064 0 40 BIAB CC(=O)CCCCSc1ccc(Cl)cc1 37331154 SODWIEOXCFQZAD-UHFFFAOYSA-N 242.771 4.191 0 40 BIAB Cc1ccc(C(=O)c2cccc(C)c2C)c(C)c1 37355196 CZXBZZADRBNTTK-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB Cc1cccc(C(F)(F)c2ccccc2)c1 77011740 ABOHJNVLGXIOFM-UHFFFAOYSA-N 218.246 4.135 0 40 BIAB CC1=C2CC[C@H](C)[C@@H]2[C@@H]2[C@H](CC1)C2(C)C 85615021 WGTRJVCFDUCKCM-PYJNHQTQSA-N 204.357 4.415 0 40 BIAB CC1=C(CC[C@@H](C)O)[C@@H](/C(C)=C/C(C)C)CC1 1670273 BPJQMTYSVLGTTB-RNTKJRCOSA-N 236.399 4.476 0 40 BIAB Cc1ccc(C)c(-c2nc3ccccc3o2)c1 5745072 YTZPCTWCQBQDGX-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB O=C(CC1CCCCC1)OCC1CCCCC1 8619328 LUUKEKQLAMFRFE-UHFFFAOYSA-N 238.371 4.080 0 40 BIAB Oc1ccc(/C=C\c2ccc3ccccc3n2)cc1 17311155 ZIZCWUNKNLIXMX-UITAMQMPSA-N 247.297 4.111 0 40 BIAB CC(C)=CCC/C(C)=C/COP(C)(C)=O 71404870 WXLGTMXMJLIEOL-FMIVXFBMSA-N 230.288 4.233 0 40 BIAB CCCCOc1ccc([C@@H](C)N[C@H](C)CC)cc1 225169052 MMYLJSXKCLQHPH-ZIAGYGMSSA-N 249.398 4.315 0 40 BIAB C[C@H]1CC[C@@H]2[C@@H](C1)Nc1ccccc1C2(C)C 4729046 PIGHVUCWIPFICY-NJZAAPMLSA-N 229.367 4.195 0 40 BIAB CC(=O)c1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1 6761659 RGLSLMAODDWWGI-SJORKVTESA-N 236.314 4.160 0 40 BIAB CC(=O)c1ccccc1SCCC(C)C 95731635 ONXUEOUICCZUPB-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB Cc1nc(-c2ccc(C)c(C)c2)c(C)s1 6449710 UUOKGWYQBCEDMA-UHFFFAOYSA-N 217.337 4.044 0 40 BIAB Cc1ccc(Cl)cc1C(=O)C1CCCC1 49819056 YGMFSSJQKDNIBM-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB Cc1cc(Oc2cccc(N)c2)ccc1Cl 84193546 IBOQURBNMQXFBS-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB C[C@@]12CC3CC(n4cccc4)(C1)C[C@](C)(C3)C2 94545054 SQPURFXVHYSYMD-IRHLINNNSA-N 229.367 4.194 0 40 BIAB CO[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C 199877286 HRGPYCVTDOECMG-QUEVPRLRSA-N 236.399 4.264 0 40 BIAB Cc1ccc(C)c(C(=O)CCc2ccccc2)c1 2516330 LLQPSTBCYXBCFO-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1ccc(C)c(C(=O)C2CCCCC2)c1 2565508 DIXWFRFVEACSLS-UHFFFAOYSA-N 216.324 4.066 0 40 BIAB Cc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1 63021138 ZIZXZVPHQDNPSE-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc(-c2cc(-c3ccccc3)no2)cc1 1660041 DTBZUMKAINUIIW-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB Cc1cc(C)c2nc(Cl)c(Cl)cc2c1 95098177 MKICMKQZYCGXBS-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB Cc1ccc(C(=O)c2cccc(F)c2)cc1Cl 95916395 WIEMWVBQWALCIM-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCc1ccc(NCc2ccc(C)s2)cc1 571467 LVGFANAILVSSMV-UHFFFAOYSA-N 231.364 4.231 0 40 BIAB in-vitro O=C(O)c1ccccc1-c1ccc2ccccc2c1 1579160 HMGCGUWFPZVPEK-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB COc1ccc2ccccc2c1C(=O)C(C)(C)C 3098744 JTPSSCLWFHCSSR-UHFFFAOYSA-N 242.318 4.077 0 40 BIAB CC(C)(C)c1cc(=S)c2ccccc2o1 27988509 FAJHMEZAZIEWKF-UHFFFAOYSA-N 218.321 4.460 0 40 BIAB Cc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 40810728 GRHHDIWOOHIBFT-UHFFFAOYSA-N 234.302 4.052 0 40 BIAB Cc1cc(C)c2oc(Cc3ccccc3)nc2c1 73638724 CRBSXHLLFASQAV-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB CCCOC(=O)/C=C/CCCC1CCCCC1 1596164 IWGVUQBRKNWJCG-XYOKQWHBSA-N 238.371 4.246 0 40 BIAB OCCCCCCCCCCc1ccccc1 2560503 WNFXODBOMMSELY-UHFFFAOYSA-N 234.383 4.342 0 40 BIAB CCCCCCC(=O)c1ccc(F)c(C)c1 53766639 UQDFVACCMMOMGJ-UHFFFAOYSA-N 222.303 4.287 0 40 BIAB CCN(Cc1ccccc1)[C@H](C)c1ccccc1 95964669 QACKVCDKCRTLIK-OAHLLOKOSA-N 239.362 4.270 0 40 BIAB CC(C)=CC(=O)c1cc(Cl)cc(F)c1Cl 379841972 DENQRXIEBTYVNT-UHFFFAOYSA-N 247.096 4.281 0 40 BIAB CCCC(CCC)C(=O)c1ccccc1N(C)C 575358295 PRGMTMYTERSFRD-UHFFFAOYSA-N 247.382 4.152 0 40 BIAB CCCCCOc1ccc2ccccc2c1 1627286 XMIYCZUIHNVBKA-UHFFFAOYSA-N 214.308 4.409 0 40 BIAB CCCC(CCC)C(=O)Nc1cc(C)ccc1C 3642188 NZJOPKCWWACEGM-UHFFFAOYSA-N 247.382 4.458 0 40 BIAB Cc1ccc(-c2nc3cc(C)ccc3o2)c(C)c1 6522307 DHZMXZUXCRYOPK-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Cc1ccc(Nc2ccc(Cl)cc2C=O)cc1 8732613 HONSOGZRCMWQIT-UHFFFAOYSA-N 245.709 4.205 0 40 BIAB CC1CCC(Nc2ccc(Cl)cc2)CC1 19772235 QEMKWGANODLPJX-UHFFFAOYSA-N 223.747 4.331 0 40 BIAB Cc1cc(=S)[nH]c2c(C)c(Cl)ccc12 41630245 BHIXLUSJCFBMJN-UHFFFAOYSA-N 223.728 4.168 0 40 BIAB O=C(c1cccc(Cl)c1)C1CCCCCC1 83779146 RNGPQOVNQHHDRB-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB CCC(CC)C(=O)c1cccc(C(C)C)c1 382676319 SLPPBGCVELUCJF-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB CCCCC(=O)Nc1cccc(Cl)c1Cl 2057648 BBKXFAJDCXLPPT-UHFFFAOYSA-N 246.137 4.122 0 40 BIAB CC1=CC(C)(C)Nc2c1ccc1ccccc21 2246573 MTVHFBTWLHMQCF-UHFFFAOYSA-N 223.319 4.447 0 40 BIAB C1=C(Oc2ccccc2)[C@H]2C[C@@H]1[C@H]1CCC[C@H]21 4758517 NYMHXOYFUFISIS-ATGSNQNLSA-N 226.319 4.015 0 40 BIAB CCCNc1ccc(SC(C)(C)C)c(C)n1 72224264 CJGGHFXKNNJRPK-UHFFFAOYSA-N 238.400 4.103 0 40 BIAB O[C@@H](c1cccc(Cl)c1)C1CCCCCC1 83779239 VVQNRDOOOBCANX-CQSZACIVSA-N 238.758 4.344 0 40 BIAB CC(C)c1nc2ccc(-c3ccccc3)cc2[nH]1 85399008 WPKTZLACGTWFIP-UHFFFAOYSA-N 236.318 4.353 0 40 BIAB CC[C@@H](C(=O)c1cccc(F)c1)c1ccccc1 164093199 RHHSPGNZPFEGNE-OAHLLOKOSA-N 242.293 4.202 0 40 BIAB CCCCC(=O)c1c(OC)ccc2ccccc12 575242723 FWWYENIJSMOQDA-UHFFFAOYSA-N 242.318 4.221 0 40 BIAB C=C1c2ccccc2C=Cc2ccccc21 1709154 CPXIITGGFGEJPB-UHFFFAOYSA-N 204.272 4.232 0 40 BIAB Cc1cc(C)cc(NC(=O)CCC2CCCC2)c1 6255506 ZDMKCWZSXQUZIK-UHFFFAOYSA-N 245.366 4.212 0 40 BIAB CCCCCNCc1c(Cl)cccc1Cl 6427681 IQXLPXDIVBLJGO-UHFFFAOYSA-N 246.181 4.273 0 40 BIAB CCC[C@H](O)c1ccc(-c2ccccc2)cc1 33506251 WLYBMJTXHGJILP-INIZCTEOSA-N 226.319 4.187 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccccc1 36941615 HKVCSSWOJHLUQT-GFCCVEGCSA-N 204.313 4.086 0 40 BIAB CC(C)[C@H]1C=C[C@](C)(/C=C\N2CCCC2)CC1 104097636 DPFLGQOTXRIKNK-UPUWXQQRSA-N 233.399 4.224 0 40 BIAB FCc1cc2cccc(Cl)c2nc1Cl 685937312 OPZKDCLFHLTOSJ-UHFFFAOYSA-N 230.069 4.011 0 40 BIAB Cc1cccc([C@](C)(O)C(C)(C)CC(C)C)c1 2567043 SFHDMWNIGFLBIG-INIZCTEOSA-N 234.383 4.275 0 40 BIAB C[C@@H]1CC[C@H]2[C@@H](C1)Nc1ccccc1C2(C)C 4729048 PIGHVUCWIPFICY-OSAQELSMSA-N 229.367 4.195 0 40 BIAB c1csc(-c2ccc3ccccc3[o+]2)c1 5604936 DGNKSGZXXPCCGQ-UHFFFAOYSA-N 213.281 4.442 0 40 BIAB CCCCCC(=O)c1cc(C)ccc1C 36939947 XWRCWIVFWVJHBN-UHFFFAOYSA-N 204.313 4.066 0 40 BIAB CC1=C[C@H](c2ccccc2)c2ccccc21 68568791 IDMJMCFZGJWXOE-MRXNPFEDSA-N 206.288 4.235 0 40 BIAB CC(C)[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 1233750 WUODFZJMRMJWIS-XUWVNRHRSA-N 234.383 4.327 0 40 BIAB Cc1ccc(Cn2c(C)cc3ccccc32)cc1 6966032 ILXONBXRWRWRHZ-UHFFFAOYSA-N 235.330 4.306 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(C)cc1 36942782 SJYGVYGQHJSFPO-CYBMUJFWSA-N 218.340 4.394 0 40 BIAB CCc1ccccc1C(=O)c1ccc(Cl)cc1 43210148 JMTVNRGQEAYCKL-UHFFFAOYSA-N 244.721 4.133 0 40 BIAB CCCCOc1cccc([C@@H](C)N[C@@H](C)CC)c1 225164745 WFPNBRCZWNXCNI-UONOGXRCSA-N 249.398 4.315 0 40 BIAB Cc1ccc2nc(/C=C/c3cccnc3)ccc2c1 7586269 UDHCJVXFGPIPNO-FNORWQNLSA-N 246.313 4.109 0 40 BIAB Cc1cc(C)c2c(Cl)ccc(Cl)c2n1 8782777 PNQHERGCFWOPEV-UHFFFAOYSA-N 226.106 4.158 0 40 BIAB Cc1cccc2[nH]c(-c3ccccc3)cc12 34632893 GBGAYLXUBDCFIL-UHFFFAOYSA-N 207.276 4.143 0 40 BIAB Cc1cc(C)c(C(=O)CC(C)(C)C)c(C)c1 36940376 ZLZRXWJEBVTYQS-UHFFFAOYSA-N 218.340 4.231 0 40 BIAB O=C(O)c1ccc2ccc(-c3ccccc3)cc2c1 71256874 VRVGOLSVORUBBJ-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB FC(F)c1cccc(-c2ccccc2)c1 116466904 VTTGFHYJTHPIQB-UHFFFAOYSA-N 204.219 4.291 0 40 BIAB Cc1cccnc1/C=C/c1ccccc1Cl 8618964 BIPZUVZMFNOAGK-CMDGGOBGSA-N 229.710 4.214 0 40 BIAB CCc1ccccc1C(=O)c1cccc(Cl)c1 43210147 ADPHPDCYFIYWBH-UHFFFAOYSA-N 244.721 4.133 0 40 BIAB CCCCN[C@@H](CC)c1ccccc1Cl 222635207 MOWVFIJUQDXRJM-ZDUSSCGKSA-N 225.763 4.181 0 40 BIAB CCCCC[C@H](C)C1=NC(C)(C)C[C@H](C)O1 1619058 HVKSXNJMEPSHCB-RYUDHWBXSA-N 225.376 4.189 0 40 BIAB CCC(C)(C)C(=O)c1cc(F)cc(Cl)c1 2514210 VZTVURXVCVIHAH-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCC[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 4023801 OBNQXLKCOCUQDR-JONQDZQNSA-N 234.383 4.471 0 40 BIAB c1ccc(C2S[C@H]3CCCC[C@H]3S2)cc1 17299331 AFPXBFSEOLWRLC-FUNVUKJBSA-N 236.405 4.476 0 40 BIAB Cc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1 62791765 WSFQKDMPXCXUQB-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Brc1cccc2c1-c1ccccc1C2 98179765 XFWGSCNZZYLJJG-UHFFFAOYSA-N 245.119 4.020 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccccc1O[C@@H](C)CC 225160440 NWYCVQYCPIWDNB-MELADBBJSA-N 249.398 4.313 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(SCC)cc1 233272487 AYTBDRWHHLVYIY-LLVKDONJSA-N 236.380 4.418 0 40 BIAB CCC(CC)C(=O)c1cccc(SC)c1 382676792 VDINZRMWVJVJLN-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB O=C(c1ccc(-c2ccccc2)c(F)c1)C1CC1 575357284 CECYBVXLJLATDU-UHFFFAOYSA-N 240.277 4.085 0 40 BIAB Cc1cc(C)c(C(=O)c2ccccc2C)cc1C 86494016 KIARKWUWFBUPEB-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB CNc1c(C(C)(C)C)cccc1C(C)(C)C 96316025 DXGLLLZYVFJGHX-UHFFFAOYSA-N 219.372 4.323 0 40 BIAB CC(C)N[C@H](C)c1ccc(OC2CCCC2)cc1 225168198 ABHQPHKTSKKTPK-CYBMUJFWSA-N 247.382 4.067 0 40 BIAB CCCCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C 5046078 LCJPVSLESAPYMK-MCIONIFRSA-N 240.387 4.181 0 40 BIAB Cc1cc(F)ccc1-c1cccc(S)c1 95728334 HLLHFEJXEUSXRU-UHFFFAOYSA-N 218.296 4.090 0 40 BIAB CO[C@H](C)c1cccc(NCc2cccs2)c1 95428990 PSWBEAPTIDTBDJ-LLVKDONJSA-N 247.363 4.068 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](c1ccc(O)cc1)C2 100965954 DUDPYRGZUMHGFQ-BJJXKVORSA-N 230.351 4.322 0 40 BIAB Cc1ccc2nc(-c3ccc(Cl)s3)cn2c1 105737249 NTKZUFCMDHNQRE-UHFFFAOYSA-N 248.738 4.025 0 40 BIAB CSc1ccc2c(c1)NC(C)(C)C=C2C 199742224 HZPFIWJXRWJGIU-UHFFFAOYSA-N 219.353 4.016 0 40 BIAB CCCCC(=O)[C@@H]1CCS[C@@](C)(CC)C1 2372345 DWJUDPYNGIAEQK-YPMHNXCESA-N 228.401 4.058 0 40 BIAB CCc1cccc(C)c1NC(=O)CC1CCCC1 8723316 SCFVNOXTANAESI-UHFFFAOYSA-N 245.366 4.076 0 40 BIAB CCc1cccc(Oc2ccc(C(C)=O)cc2)c1 21795077 DANPTARLXLRDQD-UHFFFAOYSA-N 240.302 4.244 0 40 BIAB c1ccc2c(c1)Nc1ccccc1[C@H]1C[C@H]21 1566280 FGIQVRDFRKFMLB-CHWSQXEVSA-N 207.276 4.015 0 40 BIAB Clc1cccc2cccc(Br)c12 59988061 JHZQEADUKRNQBX-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB CC[C@](C)(CC=C(C)C)c1ccncc1 13162907 RFIVXDQKLHDXSE-CQSZACIVSA-N 203.329 4.106 0 40 BIAB CC[C@@H](C)SCC(=O)c1ccc(Cl)cc1 35182649 DYLXBHNQZNMJJX-SECBINFHSA-N 242.771 4.054 0 40 BIAB Clc1c(Br)ccc2ccccc12 71256896 ORPYLLUOBDZSEX-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB Cc1cc(Cl)ccc1C(=O)c1cccc(F)c1 95916447 WHEVEIMAGGUKRC-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCCCCOC(=O)CCC1CCCCC1 1586580 QUFZKYVBQYQWPY-UHFFFAOYSA-N 240.387 4.470 0 40 BIAB CCN(CC)c1ccccc1-c1ccccc1 1693367 BLROTFZIXNUYOC-UHFFFAOYSA-N 225.335 4.200 0 40 BIAB Cc1ccc2c(c1)-c1cccc3cccc(c13)C2=O 4416257 YVAKKJSIBQTQMN-UHFFFAOYSA-N 244.293 4.360 0 40 BIAB Cc1ccc(Oc2ccc(N)cc2Cl)c(C)c1 14630043 NSSNSNCAIZKWKO-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCCC[C@H](CC)C(=O)c1cc(C)ccc1OC 36822689 KOQAXINORALIFG-ZDUSSCGKSA-N 248.366 4.403 0 40 BIAB CSc1cccc(-c2cccc(F)c2)c1 47204947 HRHBAMIJLWYBGZ-UHFFFAOYSA-N 218.296 4.215 0 40 BIAB CCN(/C=C/[C@H](C)CCC=C(C)C)CC 100253378 ZOFWBOFWZMFYCB-GCZGRYASSA-N 209.377 4.224 0 40 BIAB C[C@@H](/C=C\Nc1ccccc1)Nc1ccccc1 104353690 IGLZZKLIVBIROU-DINCDJDBSA-N 238.334 4.113 0 40 BIAB C/C=C/C(=O)c1ccc(Cl)c(C(F)(F)F)c1 390147556 RTEICDFSXCIRMU-NSCUHMNNSA-N 248.631 4.118 0 40 BIAB Fc1ccc(C(F)(F)c2ccccc2)cc1F 72265633 ZVMJWVKXJXYVTH-UHFFFAOYSA-N 240.199 4.105 0 40 BIAB CCCCCC[C@H]1OCC(C)(C)[C@H](C(C)C)O1 1672412 RRTCDNTVZHNNIU-KBPBESRZSA-N 242.403 4.381 0 40 BIAB CC[C@@H](OC)n1c2ccccc2c2ccccc21 2111348 HIYAISWQVRVOGX-MRXNPFEDSA-N 239.318 4.350 0 40 BIAB biogenic CC[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 37354540 DUHZVJGKMIADBE-OAHLLOKOSA-N 242.293 4.202 0 40 BIAB CCCCCC(=O)c1ccc(SC)cc1 95917273 LQLMRALVOIPABS-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB FC(F)(F)CCCCCCC(F)(F)F 169795124 KPSANHJVUYPELM-UHFFFAOYSA-N 222.172 4.452 0 40 BIAB CCCCCc1ccc(C(=O)C2CCC2)cc1 575358780 QSUFSDUWVFNZBQ-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB Cc1cc(C)c(C(=O)Cc2ccccc2)c(C)c1 1599575 ASRAXLRGELKLDQ-UHFFFAOYSA-N 238.330 4.037 0 40 BIAB Fc1ccc(CNc2cccc(Cl)c2)cc1 19920286 IAALBLSPXNWMLD-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB CC(C)(C)c1cc(F)cc(C(C)(C)C)c1 95611786 MEMSQLLRPZNCGR-UHFFFAOYSA-N 208.320 4.421 0 40 BIAB Cc1cc(Cl)ccc1C(=O)c1ccccc1F 95916436 ALYBFMSSSCURHA-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CCCC[C@@H](CC)C(=O)Nc1ccccc1CC 2057676 DCQMCRXJIOWOFU-CQSZACIVSA-N 247.382 4.404 0 40 BIAB CCC(CC)C(=O)Nc1ccc(C)c(Cl)c1 5454695 LRDABBCMAMRCPH-UHFFFAOYSA-N 239.746 4.023 0 40 BIAB Cc1ccc(SCc2ccc(F)cc2)cc1 5942435 IFCXSKUARAMGPR-UHFFFAOYSA-N 232.323 4.426 0 40 BIAB C[C@@H](Nc1ccccc1F)c1cccs1 19944389 NOIORNLTJDBVAA-SECBINFHSA-N 221.300 4.060 0 40 BIAB Clc1cccc(NC2CCCCCC2)c1 22148089 AYYXVTAROYMAKU-UHFFFAOYSA-N 223.747 4.475 0 40 BIAB CCCC[C@@H](CC)C(=O)c1ccc(F)c(F)c1 36941546 BIFUDWLAHWNLAC-SNVBAGLBSA-N 240.293 4.364 0 40 BIAB CC[C@H](C)NC(=O)Nc1c(C)cccc1C(C)C 39971550 RFRCGADNABFMRF-LBPRGKRZSA-N 248.370 4.038 0 40 BIAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](Nc1ccccc1)C2 101475288 GQQDHADMSIWBFT-XNRPHZJLSA-N 229.367 4.313 0 40 BIAB CC(C)[C@@H]1C=C[C@](C)(/C=C\N2CCCC2)CC1 104097641 DPFLGQOTXRIKNK-KLKKTORDSA-N 233.399 4.224 0 40 BIAB C[C@H]1CC[C@H]2[C@@H](C3=C1CC[C@@H]3C)C2(C)C 238754037 NUQDPKOFUKFKFD-WRZDFSGXSA-N 204.357 4.415 0 40 BIAB O=C(CCc1cccc(Cl)c1)c1ccccc1 47519 CADQEXRPDXILFP-UHFFFAOYSA-N 244.721 4.156 0 40 BIAB Brc1cccc(-c2ccsc2)c1 4299214 NLTNNCCVVGSEQK-UHFFFAOYSA-N 239.137 4.178 0 40 BIAB c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 4994383 BUZJEJJHMMLPDX-UHFFFAOYSA-N 228.335 4.034 0 40 BIAB Cc1ccc(CNC(C)(C)CC(C)(C)C)s1 7520682 MZTVJFCQTWTYOP-UHFFFAOYSA-N 239.428 4.361 0 40 BIAB C/C(=C/c1nc2ccccc2s1)C(C)C 31688972 RWIKWFAOCMEJBU-NTMALXAHSA-N 217.337 4.356 0 40 BIAB CSc1ncc(SC(C)(C)C)cc1C 72222004 HKRCYDUZZFNLQV-UHFFFAOYSA-N 227.398 4.003 0 40 BIAB CCC(C)(C)c1ccc2ccccc2c1O 90414080 MISYDQCMXAZGCE-UHFFFAOYSA-N 214.308 4.233 0 40 BIAB CC(C)(C)CC(=O)c1cccc(F)c1Cl 308826961 RSNJJKXHYDUYNH-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCC[C@@H](C)OC(=O)Nc1cccc(Cl)c1 1599678 NURAPFQDXWCCIJ-SECBINFHSA-N 241.718 4.077 0 40 BIAB Cc1cccc2sc(-c3ccccc3F)nc12 45946736 UXCSPIJVQVHFJI-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB c1cnc2c(Oc3ccsc3)cccc2c1 1565522904 BHWGVFAQKZWYMG-UHFFFAOYSA-N 227.288 4.089 0 40 BIAB CC[C@H](C)C[C@H](C)C1=NC(C)(C)C[C@H](C)O1 5160887 JHSZTBDCSDUEOJ-SRVKXCTJSA-N 225.376 4.045 0 40 BIAB Cc1cccc(C)c1NCc1ccc(F)cc1 19738033 GQDOWXYOOPOYLR-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Cc1cccc(CNc2ccc(Cl)cc2)c1 19738284 OVKUNKLMLXLBBJ-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB Cc1ccc(NCc2cccs2)c(Cl)c1 20359203 DESXHYCPTCNDIB-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB CCC(C)(C)c1ccc(Br)cc1 82164646 YCXZAZLODXDXSZ-UHFFFAOYSA-N 227.145 4.137 0 40 BIAB in-vitro Nc1cc(-c2ccccc2C(F)(F)F)cs1 256054693 XJVJFMGCYOTBAI-UHFFFAOYSA-N 243.253 4.016 0 40 BIAB Cc1ccc(Cl)cc1C(=O)CC(C)(C)C 382681907 BSBZWUDEPCKPMS-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Cn1c(-c2ccc(Cl)cc2)cc2ccccc21 829015 OWGLBEXZKLNFQK-UHFFFAOYSA-N 241.721 4.499 0 40 BIAB Cl/C(=C\c1ccccc1)c1ccccc1 1673875 VVFIZEWCXRQNGK-KAMYIIQDSA-N 214.695 4.424 0 40 BIAB COc1cc2c(cc1OC)C(C)(C)CCC2(C)C 1758704 PPLDTYXVLXUVSR-UHFFFAOYSA-N 248.366 4.053 0 40 BIAB CCCCCCNc1nc2ccccc2s1 3227147 HKMIIJUEEMKHRJ-UHFFFAOYSA-N 234.368 4.289 0 40 BIAB CCCC[C@@H](CC)c1nc2ccccc2[nH]1 5385583 VSMPBJCKGWINIB-LLVKDONJSA-N 216.328 4.247 0 40 BIAB Cc1ccccc1Nc1ccnc2ccccc12 13727176 GPNKVYNFZYRYAX-UHFFFAOYSA-N 234.302 4.287 0 40 BIAB CC(C)(C)Oc1ccc(C(=O)C(C)(C)C)cc1 95916121 KHWQSLIUDVQMCJ-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB C[C@H](/C=C/Nc1ccccc1)Nc1ccccc1 104353703 IGLZZKLIVBIROU-XTZCOPOCSA-N 238.334 4.113 0 40 BIAB CC[C@H](C)c1ccccc1NC(=O)CC(C)C 568869 WDTWQSWAMVBRHC-LBPRGKRZSA-N 233.355 4.185 0 40 BIAB O[C@H](CCc1ccccc1)c1ccc(Cl)cc1 17314505 DBGJHSSLHOMBQQ-OAHLLOKOSA-N 246.737 4.006 0 40 BIAB CC(C)c1ccc2oc(-c3cccnc3)nc2c1 73636031 YIMVWKFJOWPPAB-UHFFFAOYSA-N 238.290 4.013 0 40 BIAB c1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1 970847 ITGCDSKYSMPJRA-UHFFFAOYSA-N 245.325 4.378 0 40 BIAB aggregator Cc1ccc(Oc2ccc(Cl)c(C)c2)c(N)c1 14629629 HLVFCXAJRVFZEA-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB C=Cc1ccc2c(c1)c1ccccc1n2CC 16162850 RTLBWDBZMKHPPN-UHFFFAOYSA-N 221.303 4.457 0 40 BIAB CCCCCCOC(=O)CCCCCC 32147174 IFOGOHVJHKKYCT-UHFFFAOYSA-N 214.349 4.080 0 40 BIAB Cc1ccc(Cl)c(C(=O)Cc2ccccc2)c1 107997195 LXOQZFDPEXQAMU-UHFFFAOYSA-N 244.721 4.074 0 40 BIAB CCc1ccccc1C(=O)CCc1ccccc1 164114973 YQOCBYNFWBHLFO-UHFFFAOYSA-N 238.330 4.065 0 40 BIAB CCCCOc1ccccc1[C@@H]1C=CCC1 3204630 NEGWINZALDFNIK-CYBMUJFWSA-N 216.324 4.299 0 40 BIAB N#[N+]c1cc2c(cc1Cl)-c1ccccc1C2=O 4886846 VTVADVWQGXPSAH-UHFFFAOYSA-N 241.657 4.036 0 40 BIAB CCCCCC(=O)Nc1ccc(C)c(Cl)c1 5003665 ZZBBHLHOEVPZGU-UHFFFAOYSA-N 239.746 4.167 0 40 BIAB c1ccc(-c2cnc(-c3ccccc3)s2)cc1 33505778 XCAHNWGVQJYSLY-UHFFFAOYSA-N 237.327 4.477 0 40 BIAB C=Cc1cnc(SC2CCCCC2)cc1C 72223848 ZZHPYKRNRNNQRJ-UHFFFAOYSA-N 233.380 4.458 0 40 BIAB CCc1ccccc1C(=O)CCC1CCCC1 304163319 IGAXKLMWPNADKJ-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB C/C=C/C=C/C(=O)Nc1ccc(C(C)(C)C)cc1 6584979 YQEUQOFERFIUAA-BSWSSELBSA-N 243.350 4.055 0 40 BIAB CC(C)c1ccccc1Oc1ccc(N)cc1F 14630658 PHIZULLKOQGJTD-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB CC(C)CC(=O)c1csc2ccccc12 36944937 FLSDDPQOBVNEFH-UHFFFAOYSA-N 218.321 4.130 0 40 BIAB Cc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1C 95094725 YBLQVTWIKSVTSH-UHFFFAOYSA-N 248.329 4.361 0 40 BIAB C[C@@H]1[C@@H]2C[C@@H](C[C@H]2c2ccccc2O)C1(C)C 100770312 RJZHQMOKFMOSQY-XWUBHJNHSA-N 230.351 4.178 0 40 BIAB C[C@@H]1CCCCCCCCCCCOC1=O 5515797 XAWSKPSSJADZMX-CYBMUJFWSA-N 226.360 4.080 0 40 BIAB biogenic CCc1ccccc1Oc1ccc(Cl)cc1N 14629378 KPUIBLCZFJUEPP-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB COc1cccc(-c2cc(C)c3ccccc3n2)c1 16045154 XQKYOOALVSHFLC-UHFFFAOYSA-N 249.313 4.219 0 40 BIAB COc1cccc(-c2cc3ccccc3o2)c1 39219270 DEHOQZMRKOGOEZ-UHFFFAOYSA-N 224.259 4.108 0 40 BIAB CCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100015550 QUUCNKWMKRZRGC-QYNFOATHSA-N 243.188 4.130 0 40 BIAB in-vitro CCCCCCC(=O)c1ccc(C)cc1 34071123 CYZHVLKQVXBTCS-UHFFFAOYSA-N 204.313 4.148 0 40 BIAB Cc1cccc(-c2nc3ccc(F)cc3s2)c1 45919981 RCDGIWPXUSIYCE-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB ClC(Cl)(Cl)[C@H]1CC[C@H]2CCC[C@@H]12 104050570 ALVRJPFFWYTSIS-PRJMDXOYSA-N 227.562 4.183 0 40 BIAB CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 196649963 HNGLKIDHTGVKJX-UHFFFAOYSA-N 241.378 4.196 0 40 BIAB CC1(C)CCC[C@@H]2C[C@H]2CCC(C)(C)C1=O 1646806 IJLDONZBPOELHD-VXGBXAGGSA-N 222.372 4.208 0 40 BIAB CCCCCC[C@@H](C)NCc1ccccc1OC 20305263 ZIYFDXCYNVGUMZ-CQSZACIVSA-N 249.398 4.144 0 40 BIAB CCCCCOc1c(C)cc(S)cc1C 95731714 BLKKCDCILIJDGF-UHFFFAOYSA-N 224.369 4.161 0 40 BIAB CCc1ccc(NCc2ccc(F)cc2)cc1 874841 RHIGPGNSIIYTMU-UHFFFAOYSA-N 229.298 4.000 0 40 BIAB Cc1ccc(/C=C\COc2ccc(C)cc2)cc1 4900517 VTBYRBZQRGRDBE-ARJAWSKDSA-N 238.330 4.396 0 40 BIAB CC(C)(C)NCc1ccc(-c2ccccc2)cc1 6882555 FYPVQQFIHSICMZ-UHFFFAOYSA-N 239.362 4.242 0 40 BIAB Cc1c(OCc2ccccc2)ccc2cc[nH]c12 14985856 BRAUHJYZJVSEKR-UHFFFAOYSA-N 237.302 4.055 0 40 BIAB O=C(c1ccccc1-c1ccccc1)C1CCC1 575357414 CNBVYYXFBLZLQM-UHFFFAOYSA-N 236.314 4.336 0 40 BIAB Cc1cccn2cc(-c3ccc(F)cc3)cc12 202004 CNIVDJYOMJXRKT-UHFFFAOYSA-N 225.266 4.054 0 40 BIAB CC1=C[C@@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1[C@H]2C 4024519 NNHYOOCXPLESAS-NNCYVUHOSA-N 242.362 4.222 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@@H](C)[C@H](C)[C@H]2C 4539110 OQUVPHSQQNFIRQ-GARJFASQSA-N 216.324 4.054 0 40 BIAB CC[C@@H](C)Oc1c(C)oc(C)c1O[C@H](C)CC 13610649 GVPWJTNXQIJGKP-NXEZZACHSA-N 240.343 4.251 0 40 BIAB Cc1cc(C)c(C(=O)Cc2cccs2)c(C)c1 38126009 NZBDVUOUEAKAOI-UHFFFAOYSA-N 244.359 4.099 0 40 BIAB CCCCCCSc1ccccc1C=O 95731297 RUBSFJSAVGHPQE-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB Cc1ccccc1C(=O)CCC1CCCC1 167795641 HWYCHCZVTJGHOF-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB O=C(c1ccccc1Cl)C1CCCCC1 2514416 SPZGSLPBUYYITC-UHFFFAOYSA-N 222.715 4.103 0 40 BIAB CNc1cccc(-c2nc3ccccc3s2)c1 75825436 NKJCAXSFCUJJCR-UHFFFAOYSA-N 240.331 4.005 0 40 BIAB CC(C)CC(=O)c1ccccc1C(C)C 95739862 BRSQMNPRNFMOPF-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB CCC[C@](C)(N)CC(C)(C)c1ccc(C)cc1 223764577 BWUNTWAHSMNCAD-INIZCTEOSA-N 233.399 4.180 0 40 BIAB CCc1cccc(CC)c1NC(=O)C(CC)CC 370714 DOENCTODCYQUSJ-UHFFFAOYSA-N 247.382 4.186 0 40 BIAB CCCCNc1ccc2c(c1)Cc1ccccc1-2 1724417 JVNSWLPRFZRFOP-UHFFFAOYSA-N 237.346 4.470 0 40 BIAB Cc1ccc(C)c(CCC(=O)C2CCCCC2)c1 2517574 MSMCRAWBJAIJCZ-UHFFFAOYSA-N 244.378 4.385 0 40 BIAB NCc1ccc(Oc2ccc3ccccc3c2)cc1 11962925 FECRECSNUMCNBK-UHFFFAOYSA-N 249.313 4.091 0 40 BIAB Cc1ccc([C@H](N)c2ccccc2Cl)c(C)c1 19971350 PZYAFQCJQOCVGQ-HNNXBMFYSA-N 245.753 4.005 0 40 BIAB in-vitro CC(C)[C@H](C)Nc1ccnc2cc(Cl)ccc12 20298723 ZSBVDOWKCDSPBL-JTQLQIEISA-N 248.757 4.345 0 40 BIAB in-vitro O=Cc1ccc(-c2ccc(-c3ccccc3)cc2)o1 38272878 NLIWQGBZXVLRRA-UHFFFAOYSA-N 248.281 4.426 0 40 BIAB CC1=C2CC[C@H](C)[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C 85615005 WGTRJVCFDUCKCM-GHYVTOPFSA-N 204.357 4.415 0 40 BIAB Fc1cc(-c2ccc(S)cc2)cc(F)c1F 95728373 COVNVBYBOYAPQS-UHFFFAOYSA-N 240.249 4.060 0 40 BIAB Fc1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1 3163542 GFSDVNWJHOWQDT-CABCVRRESA-N 212.267 4.097 0 40 BIAB biogenic C[C@H]1C[C@@H]2[C@@H](CC1=O)C(C)(C)CCC2(C)C 4578551 HAPDRSVNEVCRKW-QJPTWQEYSA-N 222.372 4.064 0 40 BIAB C/C=C\COc1c(C)cc(C)cc1/C=C/C 5179612 LSTGLRBHALRHEI-CGXWXWIYSA-N 216.324 4.291 0 40 BIAB Cc1ccc2oc(-c3ccccc3C#N)cc2c1 34627504 OACAGQBRVQSDKA-UHFFFAOYSA-N 233.270 4.280 0 40 BIAB CCCC(CCC)C(=O)c1c(F)cccc1F 165644301 ZVSFCCRIYMEJLD-UHFFFAOYSA-N 240.293 4.364 0 40 BIAB CC(C)c1cccc2nc(Cl)ccc12 575424248 XSEOAPJVKRQYTI-UHFFFAOYSA-N 205.688 4.012 0 40 BIAB CC(C)C[C@H](C)OC(=O)c1ccc(C(C)C)cc1 1633961 SRGWCSYYSZDGLU-ZDUSSCGKSA-N 248.366 4.401 0 40 BIAB Clc1ccc2onc(Cc3ccccc3)c2c1 2579309 IHWWJTCVCNXVSR-UHFFFAOYSA-N 243.693 4.072 0 40 BIAB Cc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1 11631571 MQLAYMBTYFFFDV-UHFFFAOYSA-N 238.330 4.349 0 40 BIAB CC1=CC(C)(C)Nc2ccc(C(C)C)cc21 21997209 YQUFLVWOPAIRRB-UHFFFAOYSA-N 215.340 4.417 0 40 BIAB CC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 100040137 DUJHWZDXZFNEKU-TXEJJXNPSA-N 232.323 4.069 0 40 BIAB CCCC[C@@](c1ccccc1)(C(C)C)N(C)C 1632691 GUJGJZGGYMAVLI-INIZCTEOSA-N 233.399 4.290 0 40 BIAB Cc1c(C)c2c(c(C)c1Cl)CC2(Cl)Cl 1638517 CMAKOYVUTJAPNZ-UHFFFAOYSA-N 249.568 4.452 0 40 BIAB CCCCc1ccc([C@@H](N)c2cccs2)cc1 4207410 IGBPAJWKBSRXCL-OAHLLOKOSA-N 245.391 4.139 0 40 BIAB C/C(=C/c1ccccc1Cl)c1ccccn1 4365543 RJPYMWKBDVEOFY-KHPPLWFESA-N 229.710 4.296 0 40 BIAB CCc1cc2ccc(C)c(C)c2[nH]c1=S 13483176 GIFSGJWDOWKDNU-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB CC[C@H](C)Oc1ccc([C@@H](C)NCC(C)C)cc1 225168832 LZQCSRWKJBIUSH-UONOGXRCSA-N 249.398 4.171 0 40 BIAB Clc1ccc(-n2ccc3ccccc32)cc1 264448 KHYIDGIPLSNPHO-UHFFFAOYSA-N 227.694 4.284 0 40 BIAB CC(C)(C)[C@@H]1CCc2[nH]c3ccccc3c2C1 1023908 IHQFCGFAJBMHHN-LLVKDONJSA-N 227.351 4.319 0 40 BIAB Cc1cccc(CCC(=O)c2ccccc2)c1C 2517419 DPGWKIXDRXCBBD-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1[nH]c2ccccc2c1[C@H]1Cc2ccccc2N1 3589754 KYYMMFFMIYBQGE-MRXNPFEDSA-N 248.329 4.186 0 40 BIAB CCC(CC)NCc1ccc(Cl)cc1Cl 21818252 CHZQLWKLQIAOCA-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB CCCc1ccc(C(=O)C(CC)CC)cc1 34976582 RTMAECKSJBHTGG-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB CCCCCC(=O)c1ccc(F)c(Cl)c1 62791701 BQQNENBNQPAABQ-UHFFFAOYSA-N 228.694 4.242 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(F)cc1Cl 233326652 GEMNPINNWMGXEY-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CCN(CC)CC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 12311425 ZHWCFBQRLVTKEX-HPZPOOBXSA-N 249.442 4.325 0 40 BIAB Cc1ccc2nc(-c3ccccc3F)oc2c1C 62533428 UYAJTVOCQKDWNX-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB ClC(Cl)(Cl)[C@H]1CC[C@@H]2CCC[C@H]21 104050574 ALVRJPFFWYTSIS-RNJXMRFFSA-N 227.562 4.183 0 40 BIAB Fc1ccccc1-c1cc(-c2cccs2)no1 216667014 DEKTUAAFMNGLJK-UHFFFAOYSA-N 245.278 4.209 0 40 BIAB CC(C)(C)c1nc2cc(Cl)c(Cl)cc2[nH]1 1722352 LUSQPSALCXODDG-UHFFFAOYSA-N 243.137 4.167 0 40 BIAB Cc1ccc2c(c1)C(C)(C)[C@H](C)C2(C)C 1747505 PMJHCUHTUTVMDB-LLVKDONJSA-N 202.341 4.200 0 40 BIAB Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 3900087 PAOSMTQZMCUXNJ-UHFFFAOYSA-N 242.362 4.168 0 40 BIAB CC(C)CC[C@@H](O)c1ccc(C(F)(F)F)cc1 45328604 PMBZJKZBSCOAEQ-GFCCVEGCSA-N 246.272 4.175 0 40 BIAB CCCCCCOc1c(F)cc(F)cc1S 95732564 FVQSPRNJKGOYKY-UHFFFAOYSA-N 246.322 4.213 0 40 BIAB FC(F)(F)c1cc(-c2ccc[nH]2)ccc1Cl 953057068 CWWASCNXTTZQCB-UHFFFAOYSA-N 245.631 4.354 0 40 BIAB Cc1ccc2oc(-c3ccccc3)cc2c1 984713 KUGAFGBCCTXEHT-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB CCCCCC[C@@H](C)Oc1ccccc1C=O 2046742 UKFLFKORKJLMNO-CYBMUJFWSA-N 234.339 4.237 0 40 BIAB FC(F)(Cl)c1cccc(C(F)(F)Cl)c1 2510721 XRNGWKZQZMIHDA-UHFFFAOYSA-N 247.018 4.263 0 40 BIAB Cc1ccc(C2=Cc3ccccc3NC=C2)cc1 20366832 ZYVRMMQPDPVROC-UHFFFAOYSA-N 233.314 4.475 0 40 BIAB CC(C)NCc1ccc(-c2cccc(F)c2)s1 34670640 PHYQVSZTGVLQRN-UHFFFAOYSA-N 249.354 4.052 0 40 BIAB in-vitro Cc1cccc(-c2nc3ccc(C)c(C)c3o2)c1 62532485 XQPUCFUQCFEWDF-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB O=C(Nc1ccccc1)O[C@H]1CC/C=C/CCC1 101043147 SRUBMSPCARYMFS-YUKKFKLSSA-N 245.322 4.124 0 40 BIAB O=C(Nc1ccccc1)O[C@H]1C/C=C/CCCC1 104095318 BUMNXLQIAHTLSM-NOYTZHBZSA-N 245.322 4.124 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(F)cc1C(F)(F)F 382714367 JEQFITHMXGJFPI-SSDOTTSWSA-N 248.219 4.073 0 40 BIAB CCCCC1(CC)COC(c2ccccc2)OC1 1566580 VCDFNUIIOYASPX-UHFFFAOYSA-N 248.366 4.319 0 40 BIAB CC1=CC[C@H](C(C)(C)c2ccc(O)cc2)CC1 1635574 SEBWBEOHONFRHT-ZDUSSCGKSA-N 230.351 4.416 0 40 BIAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Oc1ccccc1)C2 4803560 OYPGSSINLUSXOL-XPKDYRNWSA-N 230.351 4.280 0 40 BIAB C[C@H](N[C@@H](C)c1ccccc1F)c1ccccc1 19878315 ZZXAHUZHXSXCSK-STQMWFEESA-N 243.325 4.238 0 40 BIAB Cc1ccccc1-c1nc2cc(Cl)ccc2[nH]1 70238367 UOASGQSYRLCRLB-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB O[C@H](c1cccc(Cl)c1)C1CCCCCC1 83779240 VVQNRDOOOBCANX-AWEZNQCLSA-N 238.758 4.344 0 40 BIAB CCc1cc(Oc2cccc(N)c2)ccc1Cl 89064970 WJMHXJNZWDUWCC-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB COc1ccc(OC)c2c1[C@@H]1CC[C@@H]2C1=C(C)C 100940750 ZYHCGEIBMBRTPC-GHMZBOCLSA-N 244.334 4.015 0 40 BIAB FC(F)c1ccc(Oc2ccccc2)cc1 1857793700 OOLVDGPKGLYEEH-UHFFFAOYSA-N 220.218 4.417 0 40 BIAB CC1(c2cc3ccccc3[nH]2)CCCCC1 2172357 CGESBQKRTQNAGL-UHFFFAOYSA-N 213.324 4.390 0 40 BIAB CCCC(CCC)C(=O)Nc1ccc(C)cc1C 3642190 DMJMAXVDYQZRKF-UHFFFAOYSA-N 247.382 4.458 0 40 BIAB Fc1ccccc1CNc1cccc(Cl)c1 19920486 RFPFHDNQARNYLO-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB Cc1ccc2[nH]c(-c3ccc(C)c(C)c3)nc2c1 21001598 DPSNRIIZATXLER-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB C[C@H](CC(=O)c1ccc(F)cc1)CC(C)(C)C 36940511 NKIWBLNBKTUXQK-LLVKDONJSA-N 236.330 4.471 0 40 BIAB O=C(CCCC1CCCCC1)c1ccccn1 43210460 OMFVGWJNWNMDKG-UHFFFAOYSA-N 231.339 4.015 0 40 BIAB O=C(c1ccc(F)c2ccccc12)C1CCCC1 70372709 NKYYPOPTSKMBGF-UHFFFAOYSA-N 242.293 4.352 0 40 BIAB Fc1c(Cl)ccc(C(F)(F)F)c1Cl 72265660 VBEOVOXDYKDHON-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB CCSC(=O)Nc1cccc2ccccc12 1691332 ISAATXSWQKLMLK-UHFFFAOYSA-N 231.320 4.125 0 40 BIAB O=C(Nc1ccccc1)Sc1ccccc1 1742316 UYPBGBOVAQEVJH-UHFFFAOYSA-N 229.304 4.011 0 40 BIAB O[C@@H](c1ccccc1Cl)C1CCCCCC1 83779235 BGHUVVAGPAJRIX-CQSZACIVSA-N 238.758 4.344 0 40 BIAB CC(C)N[C@@H](C)c1ccccc1OC1CCCC1 225158601 FPVRKZTZXWVYBB-ZDUSSCGKSA-N 247.382 4.067 0 40 BIAB CCCC[C@H](CC)CNCc1ccc(OC)cc1 1592379 QXOKWSXHRCGVFX-AWEZNQCLSA-N 249.398 4.001 0 40 BIAB Cc1cc2ccccc2n1Cc1ccc(F)cc1 5986734 MZJWCQYZGGMJOR-UHFFFAOYSA-N 239.293 4.137 0 40 BIAB CC(C)c1ccc(Oc2ccc(CN)cc2)cc1 11803039 BAFKWQXRPFPIMP-UHFFFAOYSA-N 241.334 4.061 0 40 BIAB CCC1=C(C)/C(=C\c2[nH]c(C)cc2C)N=C1C 31938523 JWZJUSFXXZXYIU-OVCLIPMQSA-N 228.339 4.173 0 40 BIAB CCc1ccc(-c2cccc(S)c2)cc1 95728310 KGMVDSRDXMFJFH-UHFFFAOYSA-N 214.333 4.205 0 40 BIAB CC1(C)[C@@H]2C[C@@H]1C[C@@H]1C2=CCc2ccccc21 103216135 SBDXVJPBINELBA-VBNZEHGJSA-N 224.347 4.319 0 40 BIAB CCC1(CC)COC(CC)(c2ccccc2)OC1 1664955 GEPJGFUWAZWPFO-UHFFFAOYSA-N 248.366 4.103 0 40 BIAB Cc1ccc(-c2cc(-c3cccs3)on2)cc1 3119494 LMTGDXOANNQIMK-UHFFFAOYSA-N 241.315 4.379 0 40 BIAB FC(F)(F)c1ccccc1-c1ccsc1 4299225 UEYWDJSTBLBKKP-UHFFFAOYSA-N 228.238 4.434 0 40 BIAB CC(C)c1ccc(NCC2CCCC2)cc1 41230507 XEQWESIECQPMNG-UHFFFAOYSA-N 217.356 4.412 0 40 BIAB CC[C@@H](C)Oc1ccccc1[C@H](C)NCC(C)C 225159567 KAQOLNJUJXJJMK-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB Cc1ccccc1Nc1nc2ccccc2s1 3243179 GYIPRXVZIKLZHP-UHFFFAOYSA-N 240.331 4.348 0 40 BIAB C[C@@H](O)C1CCCCCCCCCCC1 5442932 FTDVAAYUCUQLAU-CYBMUJFWSA-N 212.377 4.288 0 40 BIAB COC1=CCC2=C(C1)CC1=C(CC=C(OC)C1)C2 38885947 ZRFAIWUPQMWRGK-UHFFFAOYSA-N 244.334 4.022 0 40 BIAB Sc1cccc(COCC2CCCCC2)c1 95738829 KAPBCZJXXUZWRV-UHFFFAOYSA-N 236.380 4.072 0 40 BIAB CCCCCCC(=O)c1ccc(C)cc1C 95916822 JQOOWKNPFQPTKG-UHFFFAOYSA-N 218.340 4.457 0 40 BIAB CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C 2555253 IRAQOCYXUMOFCW-SFDCQRBFSA-N 204.357 4.415 0 40 BIAB CCC1CCC(C(=O)Nc2ccc(C)cc2)CC1 3159075 XAQXYECWPMEIRX-UHFFFAOYSA-N 245.366 4.150 0 40 BIAB Cc1ccc(CNC2CCCCCCC2)cc1 7521724 FEWRHWLIUXNKHW-UHFFFAOYSA-N 231.383 4.198 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(F)cc1 36940519 XNJQNVHWEWFKGK-NSHDSACASA-N 222.303 4.225 0 40 BIAB CC(C)(C)C(=O)c1ccc(F)c2ccccc12 78625875 PLULZEZPWMJZKX-UHFFFAOYSA-N 230.282 4.208 0 40 BIAB c1ccc2c(c1)NCC[C@@H]2C1CCCCC1 82370158 XLUCLJICZLEGEQ-CYBMUJFWSA-N 215.340 4.166 0 40 BIAB CN(c1ccc(N(C)C(C)(C)C)cc1)C(C)(C)C 345936 JIYMTJFAHSJKJZ-UHFFFAOYSA-N 248.414 4.156 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(F)cc1Cl 233272449 GEMNPINNWMGXEY-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB CC(C)c1ccc(CNCc2ccccc2)cc1 4240712 WXMQWRUCKUXXPJ-UHFFFAOYSA-N 239.362 4.100 0 40 BIAB CCC[C@H](C)C(=O)c1ccccc1SC 233326782 GWTRGRYPIMFDIE-JTQLQIEISA-N 222.353 4.027 0 40 BIAB CCC(C)(C)C(=O)c1cc(Cl)ccc1C 394597928 DPRNHKTYJRESIA-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CC(C)(C)CC(=O)c1ccc(F)cc1Cl 2514162 ZZKWVZILPHJHSO-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCCCCCSc1nc2ccccc2[nH]1 12419800 LFOFGGGRNCIICE-UHFFFAOYSA-N 234.368 4.235 0 40 BIAB CCS/C(Cl)=C(/Cl)SCC 17285815 QCKFNNDRLZVRNO-WAYWQWQTSA-N 217.186 4.097 0 40 BIAB C[C@]1(c2ccccc2)C=Cc2ccccc21 68568804 XMOYMVWGEIECMM-MRXNPFEDSA-N 206.288 4.019 0 40 BIAB O=C(O)c1ccc(-c2ccccc2)c2ccccc12 71256821 WQYUKAOSCJPKJB-UHFFFAOYSA-N 248.281 4.205 0 40 BIAB Cc1ccc(C(=O)C2CCC2)c2ccccc12 79904047 RIIUWVPDPKEXSX-UHFFFAOYSA-N 224.303 4.131 0 40 BIAB CC1=CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C 1081299 IRAQOCYXUMOFCW-RGCMKSIDSA-N 204.357 4.415 0 40 BIAB Oc1c(Cl)cccc1C1CCCCC1 1681252 RVZSBLFOFVODMM-UHFFFAOYSA-N 210.704 4.093 0 40 BIAB Cc1ccc(N)c(Oc2ccccc2Cl)c1 14629723 ZVPXHBGEONWGMV-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB Cc1ccc(NCc2cccc3[nH]ccc23)cc1 15423562 UGHQEMAWEGNAGS-UHFFFAOYSA-N 236.318 4.088 0 40 BIAB CC(C)CC(=O)c1cccc(Cl)c1Cl 49821883 SDNZYCRSQIOODN-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CCCc1c(C)[nH]c2c(OC)cccc2c1=S 1253597 PHQZCWARUOOANM-UHFFFAOYSA-N 247.363 4.167 0 40 BIAB CCCC(=O)O[C@H]1CCCC[C@H]1c1ccccc1 1695531 QSNMQQDVFWNDNI-GJZGRUSLSA-N 246.350 4.056 0 40 BIAB CCC(C)(C)C(=O)c1ccc(SC)cc1 2514187 CKRTZRDRIZZJAU-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB Cc1ccccc1[C@H](O)c1cccc2ccccc12 4072045 WHJQHVRFSBBAJH-SFHVURJKSA-N 248.325 4.230 0 40 BIAB CCC[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 12653683 OBNQXLKCOCUQDR-LVQVYYBASA-N 234.383 4.471 0 40 BIAB biogenic Cc1ccc(Cl)cc1Oc1ccccc1C=O 88730091 VAZSXXUSYOETOQ-UHFFFAOYSA-N 246.693 4.253 0 40 BIAB CC(C)C[C@@H](C)OC(=O)c1ccc(C(C)C)cc1 2041926 SRGWCSYYSZDGLU-CYBMUJFWSA-N 248.366 4.401 0 40 BIAB Brc1ccccc1C1CCCCC1 2389425 BXMDAGGQRIDSPA-UHFFFAOYSA-N 239.156 4.497 0 40 BIAB in-vitro CC[C@H](C)Oc1c(C)oc(C)c1O[C@@H](C)CC 13610646 GVPWJTNXQIJGKP-UWVGGRQHSA-N 240.343 4.251 0 40 BIAB Clc1ccccc1-c1nc2ccccc2o1 18173262 XFITVKFDHMNKSI-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]([C@H]1CCCCC1=O)C2 100768254 HSJYMPWZFSRNHA-VLXAULBPSA-N 234.383 4.208 0 40 BIAB biogenic CC(=O)c1cccc(/C=C/c2ccccc2)c1 2039629 VNUWQZDEKYVXSI-ZHACJKMWSA-N 222.287 4.060 0 40 BIAB CCC[C@@H](C)Nc1ccc(SC)cc1 19906481 IONVKMBHIHNSST-SNVBAGLBSA-N 209.358 4.009 0 40 BIAB Cc1ccc(C(=O)c2ccc(F)cc2)cc1Cl 63021118 XXJVLQUHHOOGFI-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 100059503 RGVBFENXGDCBAA-TXEJJXNPSA-N 204.313 4.076 0 40 BIAB O=C(CCC1CCCC1)c1cccc(Cl)c1 167852276 DKUIZMFJOZZQJW-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB CCC[C@H](C)C(=O)c1cc(Cl)ccc1C 233326476 JOASEXOVUXUBHW-JTQLQIEISA-N 224.731 4.267 0 40 BIAB CCC[C@@H](O)CC[C@@H]1[C@H](C)CCCC1(C)C 4764297 BVDMQAQCEBGIJR-MGPQQGTHSA-N 226.404 4.390 0 40 BIAB Cc1ccc(C)c(C(=O)c2ccccc2Cl)c1 36939945 JUVLZKBPCAPPMA-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccc(OCc2ccccc2Cl)cc1 1712846 RLMNRHGTGHEPAR-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB Cc1ccc(C(C)C)cc1NC(=O)OC(C)C 1730630 SPBXTROZFIPYFR-UHFFFAOYSA-N 235.327 4.075 0 40 BIAB CC(C)=CCC[C@H](C)CCN1CCCCC1 4023982 IMLLYBOTKNGIAF-HNNXBMFYSA-N 223.404 4.245 0 40 BIAB biogenic C/C(=C\c1ccccc1Cl)c1ccccn1 4824294 RJPYMWKBDVEOFY-ZHACJKMWSA-N 229.710 4.296 0 40 BIAB CCCC[C@H](C)Oc1nc2ccccc2s1 5591084 JFQIAUZUDUNEHG-JTQLQIEISA-N 235.352 4.254 0 40 BIAB CCCCc1ccc(C(O)(CC)CC)cc1 95739030 UCSITHJJSYEJLS-UHFFFAOYSA-N 220.356 4.037 0 40 BIAB CC(C)c1cccc(C(=O)CC(C)(C)C)c1 394547982 XXYZJEGRESFSJR-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB C[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 527399763 HIBGOERYLMFOIG-QMMMGPOBSA-N 219.715 4.261 0 40 BIAB CCCCc1ccc(C(=O)[C@H](C)CC)cc1 34976552 BHSAYVBRWBPFFU-GFCCVEGCSA-N 218.340 4.258 0 40 BIAB C[C@@]1(c2ccccc2)C[C@]1(C)c1ccccc1 1024140 HXAAXPCCMXWUGY-CALCHBBNSA-N 222.331 4.306 0 40 BIAB Cc1cc2c(c3ccccc13)[C@@H](O)c1ccccc1-2 1597684 ABUOWKSXOCKYHI-SFHVURJKSA-N 246.309 4.210 0 40 BIAB CC(=O)c1sc2c(C)cc(C)cc2c1C 36928912 UTXTVLXQRMVZQV-UHFFFAOYSA-N 218.321 4.029 0 40 BIAB CCCCN1CCCC[C@@H]1c1ccsc1 72221698 PTDZVVIUYKMVGV-CYBMUJFWSA-N 223.385 4.075 0 40 BIAB Cc1ccccc1-c1nc2ccc(F)cc2s1 45919979 GPUXVFCEMAEGHY-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB CC(C)(C)C(=O)c1c(Cl)cccc1Cl 75854832 HRHKSDUZLHROOZ-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CCCCCOc1ccc(Cl)cc1S 95740021 JUQGWZGZBRYCQH-UHFFFAOYSA-N 230.760 4.198 0 40 BIAB C1C[C@H]2C[C@H]1C[C@@H]2P[C@@H]1C[C@H]2CC[C@H]1C2 105467816 HTYNGYAEADUMOE-LQSBQDLSSA-N 222.312 4.042 0 40 BIAB Cc1cc2ccccc2nc1-c1ccccc1F 13283029 HECMNZNMEOFMGF-UHFFFAOYSA-N 237.277 4.349 0 40 BIAB Cc1ccc([C@H](O)c2ccc(Cl)cc2)c(C)c1 42352034 CATDEBPBPNUVOY-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(Cl)cc1F 229342493 HMVXCPUJNUMGBG-QMMMGPOBSA-N 228.694 4.098 0 40 BIAB CC[C@@H](C)C(=O)c1cccc(C(C)C)c1 382675954 RATACTBVJXYSIM-LLVKDONJSA-N 204.313 4.039 0 40 BIAB CC1C[C@@H](C(C)(C)C)C(O)[C@@H](C(C)(C)C)C1 3139059 OIXQKWDQCODZGF-UNTZMWQOSA-N 226.404 4.102 0 40 BIAB CC(C)[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 4025886 WUODFZJMRMJWIS-FZKCQIBNSA-N 234.383 4.327 0 40 BIAB CCCCC(=N)[C@@](CC)(c1ccccc1)N(C)C 31637610 QOLTUJLLBNSSLN-MRXNPFEDSA-N 246.398 4.063 0 40 BIAB CC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)cc1 80476439 VBAQVFCZCXSCIR-HIFRSBDPSA-N 232.367 4.003 0 40 BIAB in-vitro CC[C@H](C)N[C@@H](C)c1ccccc1O[C@@H](C)CC 225160364 NWYCVQYCPIWDNB-IHRRRGAJSA-N 249.398 4.313 0 40 BIAB CCC(C)(C)C(=O)c1cccc(C(C)C)c1 382677299 XNGNODMOKUVTPO-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB CCCCCC[C@@]1(C)OCC(C)(C)[C@H](C)O1 1682262 IIOJQWBKVMRFQC-JSGCOSHPSA-N 228.376 4.135 0 40 BIAB Cc1cc(-c2cc(C)c3ccccc3n2)c(C)o1 3427178 PIODNVRSPMISCF-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB Clc1ccc(Nc2nccs2)cc1Cl 12394438 ASPLOBWGHZSGOJ-UHFFFAOYSA-N 245.134 4.194 0 40 BIAB CCOc1cccc(CNc2cccc(C)c2)c1 33469306 VFVRVDASUKGCIT-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB c1ccc2c(c1)N=C1CCC[C@@H]1C1(CCCC1)N2 288943 ZMAQKOYZRKTVQG-LBPRGKRZSA-N 240.350 4.298 0 40 BIAB C[C@]1(c2ccccc2)C[C@]1(C)c1ccccc1 1024142 HXAAXPCCMXWUGY-IAGOWNOFSA-N 222.331 4.306 0 40 BIAB CCCCSCCn1ccc(CCC)c1C 5420828 YTGVKBBJNCGRKH-UHFFFAOYSA-N 239.428 4.282 0 40 BIAB CC(C)(C)c1ccc(-c2ccc(C=O)cc2)cc1 16947840 UHHXWGURHVEIFB-UHFFFAOYSA-N 238.330 4.464 0 40 BIAB Oc1ccc2c(c1)Sc1ccc(Cl)cc1N2 32265312 CIAFBHJSFCQEBJ-UHFFFAOYSA-N 249.722 4.254 0 40 BIAB in-vitro c1ccc(CN2CCCC[C@@H]2c2ccoc2)cc1 72221622 VTLBGUCBZSHKNY-MRXNPFEDSA-N 241.334 4.007 0 40 BIAB CC[P@@](C)(Cc1ccccc1)c1ccccc1 104073505 ZBXCZPGEAULHCN-UHFFFAOYSA-N 243.310 4.179 0 40 BIAB Cc1ccc(C(F)(F)F)c(Cl)c1Cl 55161351 NSMXZYCKOJMQON-UHFFFAOYSA-N 229.028 4.321 0 40 BIAB CCC(C)(C)C(=O)c1ccccc1C(C)C 309319310 OTIWRRHAIGTIFE-UHFFFAOYSA-N 218.340 4.429 0 40 BIAB Cc1ccc2cc3c(nc2c1)-c1ccccc1C3 1434606 KLTKFHUXBLAYSK-UHFFFAOYSA-N 231.298 4.114 0 40 BIAB CCCCOC(=O)N(CCCC)c1ccccc1 1687972 ACGUMJCTUKRBQF-UHFFFAOYSA-N 249.354 4.230 0 40 BIAB CCCC[C@@H](CC)Oc1ccc(N)cc1Cl 8730326 BBXZYIIBUMLXIX-LLVKDONJSA-N 241.762 4.270 0 40 BIAB Cc1ccc(NCc2ccc(F)cc2)cc1Cl 19998984 HVVBFRRWRAXURB-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CSc1ccccc1C(=O)CC(C)(C)C 43210785 IZCPSCQROHEDCO-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB CCCCCc1ccc(C(F)(F)F)cc1 77011749 BDAHBUDJCWRIOJ-UHFFFAOYSA-N 216.246 4.438 0 40 BIAB CCCc1ccc(Oc2cccc(N)c2)cc1 80019330 MUGUJRSYUSHCBS-UHFFFAOYSA-N 227.307 4.014 0 40 BIAB CCCCCNCc1cccc2ccccc12 7261350 XKDXABOIIVPVIK-UHFFFAOYSA-N 227.351 4.120 0 40 BIAB CCCC[C@@H](CC)COc1ccccc1C=O 20517178 MNTJRIYRCNEAPV-CYBMUJFWSA-N 234.339 4.094 0 40 BIAB CCCCCOc1c(F)cc(F)cc1SC 95732915 VSCZNCFEWPBGLG-UHFFFAOYSA-N 246.322 4.256 0 40 BIAB Cc1ccc2c(=O)c(C(C)C)c(C(C)C)[nH]c2c1 685938536 NGMHJSTUMAVWRM-UHFFFAOYSA-N 243.350 4.083 0 40 BIAB Clc1ccc(SCc2ccncc2)cc1 5571750 GXFRMUDKHBPDAS-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB Nc1ccc(OC2CCCCCC2)c(Cl)c1 8730337 JEQBVKUTSFCCRM-UHFFFAOYSA-N 239.746 4.024 0 40 BIAB Clc1cccc2scc(Cl)c12 16757480 GDLPBYRHRAZTAK-UHFFFAOYSA-N 203.093 4.208 0 40 BIAB Cc1nc2cc(-c3ccccc3)ccc2s1 281242 KUZZADDAFBFKBN-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB C(/C=C\c1ccccc1)=C1SCCCS1 5437391 OSTIIRQAHQIHNO-YWEYNIOJSA-N 234.389 4.411 0 40 BIAB CCCCc1ccc(C(=O)[C@H](Cl)CC)cc1 382674441 KIOYDEQFYVWDSD-CYBMUJFWSA-N 238.758 4.229 0 40 BIAB CC(C)(C)Oc1ccc(F)cc1C(F)(F)F 2362804866 OBINIHRCHVYXKB-UHFFFAOYSA-N 236.208 4.022 0 40 BIAB C=CC(=O)O[C@@H](C)CC[C@@H](CC)CCCC 1698721 VVLHWRBFHSDCKY-STQMWFEESA-N 226.360 4.101 0 40 BIAB Cc1ccc(N[C@@H]2CCCc3ccccc32)cc1 19233067 LFAMLJVLIKAENV-QGZVFWFLSA-N 237.346 4.485 0 40 BIAB Cc1cc(O)c(C(C)C)cc1C(=O)C(C)(C)C 75854834 NLYJBYHEVHXRAR-UHFFFAOYSA-N 234.339 4.053 0 40 BIAB Cc1ccc(-c2ccccc2)c(Cl)c1 78100796 DGKCCWKKKJIEHA-UHFFFAOYSA-N 202.684 4.315 0 40 BIAB Fc1ccc(CSc2ccc(F)cc2)cc1 95733188 AOTPFBDCLQGDTH-UHFFFAOYSA-N 236.286 4.257 0 40 BIAB CCCCCC(=O)c1cccc(Cl)c1C 95916379 NNSMJGVNXOODJU-UHFFFAOYSA-N 224.731 4.411 0 40 BIAB Cc1ccc2oc(Cc3ccccc3C)nc2c1 199796843 AMHCEIFBNANUCI-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB Cc1c(Cl)cccc1NC[C@@H]1CC[C@H]1C 256052867 OZERIEQKELDJTM-KOLCDFICSA-N 223.747 4.106 0 40 BIAB CC[C@@H](C)C(=O)c1cccc(C(C)(C)C)c1 394657770 ZVPDVHRLBUTCKP-LLVKDONJSA-N 218.340 4.213 0 40 BIAB FC(F)(F)C(Cl)(Cl)C1CCCCC1 2530836 NCRRMHTVEHUXCF-UHFFFAOYSA-N 235.076 4.303 0 40 BIAB CC1=CC(C)(C)Nc2c(Cl)cc(C)cc21 199808474 HQGUWMSZRVGYFR-UHFFFAOYSA-N 221.731 4.256 0 40 BIAB Sc1nc2cc(-c3ccccc3)ccc2s1 177108 PNVQWHLXRYACFG-UHFFFAOYSA-N 243.356 4.252 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](c1ccc(O)cc1)C2 967184 DUDPYRGZUMHGFQ-DUVNUKRYSA-N 230.351 4.322 0 40 BIAB CCc1ccc(NCc2ccc(C)cc2)cc1 6319611 RANBQUSKDOSQIN-UHFFFAOYSA-N 225.335 4.170 0 40 BIAB O=C(c1ccc(Cl)cc1)C1CCCCCC1 53713790 GHAUZNRGVDSNRN-UHFFFAOYSA-N 236.742 4.493 0 40 BIAB Cc1ccccc1C(=O)c1cccc2ccccc12 54438539 KPGIOJKKLPOAGL-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB CCCC[C@@H]1CC[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 256080742 KJVLOGOYRVZZRZ-DGAVXFQQSA-N 238.371 4.094 0 40 BIAB c1ccc(Sc2c[nH]c3ccccc23)cc1 387468 VHEGBLPHXSCODD-UHFFFAOYSA-N 225.316 4.319 0 40 BIAB COP(Oc1ccccc1)Oc1ccccc1 2560542 NYCZNDFWFCCTPA-UHFFFAOYSA-N 248.218 4.018 0 40 BIAB in-vitro CCCCCC[C@H](C)NC(=O)c1ccccc1C 4690968 GYVHGRPQKFUYER-AWEZNQCLSA-N 247.382 4.084 0 40 BIAB COc1ccccc1C1=CCCCCCC1 18272624 XQKPIWPHBHSQEY-UHFFFAOYSA-N 216.324 4.433 0 40 BIAB Cc1ccc(-c2cccc(Br)c2)cc1 63339338 ZAZDXCNAQVUYEE-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB Clc1ccc2sc(Br)cc2c1 91363997 MMCOTLPKJZWVQI-UHFFFAOYSA-N 247.544 4.317 0 40 BIAB CC1=CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C 100018628 IRAQOCYXUMOFCW-JLNYLFASSA-N 204.357 4.415 0 40 BIAB biogenic CCC[C@H](C)C(=O)c1cccc(SC)c1 382675357 NVSKVYFDLWYLGS-JTQLQIEISA-N 222.353 4.027 0 40 BIAB Cc1cc(Oc2c(C)cccc2C)cc(C)c1O 1716982 BVJWEUYJIHKEJV-UHFFFAOYSA-N 242.318 4.418 0 40 BIAB Cc1cccc(CCC(=O)c2ccccc2C)c1 2516411 IUMFQOIVEUMHRG-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB CCC1CCC(C2CCC(C(=O)O)CC2)CC1 2559577 OQIHEFMTIUJJET-UHFFFAOYSA-N 238.371 4.094 0 40 BIAB CCC[C@H](C)Nc1cccc(SC)c1 19900680 NDCVLWMQFCDVPI-JTQLQIEISA-N 209.358 4.009 0 40 BIAB Cc1nc(-c2ccc(Cl)cc2)sc1C 41243727 GCNMLUBMFJDZID-UHFFFAOYSA-N 223.728 4.080 0 40 BIAB C=Cc1ccc(SCc2ccccc2)nc1C 72224502 SDXNIWOUGKIXJF-UHFFFAOYSA-N 241.359 4.325 0 40 BIAB S=c1cccccc1NCc1ccccc1 245221 AFMWRWOWBIJIAH-UHFFFAOYSA-N 227.332 4.028 0 40 BIAB CCCc1cc(Cl)c2cc(C)ccc2n1 2583917 GOSFFJBWOPYJOT-UHFFFAOYSA-N 219.715 4.149 0 40 BIAB CCCC[C@H](CC)c1nc2ccccc2[nH]1 5385593 VSMPBJCKGWINIB-NSHDSACASA-N 216.328 4.247 0 40 BIAB c1ccc(S[C@H]2CCCc3ccccc32)nc1 32931587 OIHJCNDKFAFROW-AWEZNQCLSA-N 241.359 4.251 0 40 BIAB CCCN1CCCC[C@@H]1c1ccc2[nH]ccc2c1 72221750 RSEOKTINZOIUGR-MRXNPFEDSA-N 242.366 4.105 0 40 BIAB CC[C@@H](Cl)C(=O)c1cccc(C(C)C)c1 382675238 NOJUAQBDCMRGOC-GFCCVEGCSA-N 224.731 4.010 0 40 BIAB CCCCCC(=O)O[C@@H](CC)CCCC 5523813 KDHWURFMXQEFPK-LBPRGKRZSA-N 214.349 4.079 0 40 BIAB CC1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@]12c1ccccc1 71785936 ZJXXAOMDVFFYIE-DARAHFNDSA-N 212.336 4.010 0 40 BIAB Cc1ccccc1-c1nc2ccc(C)c(C)c2o1 73639607 TUKDSKKMICDULQ-UHFFFAOYSA-N 237.302 4.420 0 40 BIAB CC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C 2510248 IHUSZOMIBSDQTB-UHFFFAOYSA-N 230.351 4.238 0 40 BIAB in-vitro CCCCCn1c(C(C)C)nc2ccccc21 2695480 QMROFSTYVMNTAM-UHFFFAOYSA-N 230.355 4.350 0 40 BIAB c1ccc([C@H]2CC[C@@H]2c2ccccc2)cc1 8437752 AERGGMDNGDDGPI-HZPDHXFCSA-N 208.304 4.348 0 40 BIAB endogenous,in-man CCCCc1ccc(C(=O)C2CCCC2)cc1 36162305 UGRCHMGWXMDEEC-UHFFFAOYSA-N 230.351 4.402 0 40 BIAB CC(C)n1c(C=O)ccc1CC1CCCCC1 226024052 KJFVHTAOXMYHMW-UHFFFAOYSA-N 233.355 4.004 0 40 BIAB Cc1cccc2nc(-c3ccccc3)ccc12 1729420 CVCZVHSUPWGXFL-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB CCCCc1ccc(NC(=O)[C@@H](C)CC)cc1 2065085 SKQZJRQMKZPVSO-LBPRGKRZSA-N 233.355 4.014 0 40 BIAB Cc1c2c(nc3ccccc13)CCc1ccccc1-2 12970460 HIGDNPPZNMGDPL-UHFFFAOYSA-N 245.325 4.309 0 40 BIAB Cc1ccc([C@H](O)[C@@H]2C=CCCCCC2)cc1 13409881 KKOFXMDIPJQVRI-GDBMZVCRSA-N 230.351 4.165 0 40 BIAB biogenic CC(C)Cc1nc2cc(Cl)c(Cl)cc2[nH]1 31943957 SMMZGKKLOBWIBI-UHFFFAOYSA-N 243.137 4.068 0 40 BIAB CC(C)Cn1c(=S)[nH]c2cccc(Cl)c21 36891278 QRMHYKCDPWGMGE-UHFFFAOYSA-N 240.759 4.008 0 40 BIAB CCCC/C=C\[C@](F)(Cl)C(F)(F)Cl 71610506 NEFLHKGXWFDDQU-KXTMECRCSA-N 235.076 4.469 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]([C@@H]1CCCCC1=O)C2 106910700 HSJYMPWZFSRNHA-QCQGSNGOSA-N 234.383 4.208 0 40 BIAB biogenic CC(C)CC(=O)c1c(Cl)cccc1Cl 167758842 UWLGHRULKGEYCX-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB CCC1(c2ccc(Cl)cc2)SCCS1 1672027 MVMVILNYGXUCCT-UHFFFAOYSA-N 244.812 4.383 0 40 BIAB C[C@H]1CC[C@@](C)(C(=O)Cc2ccccc2)C1(C)C 3845939 HIAZWIMMBMMADB-GUYCJALGSA-N 244.378 4.261 0 40 BIAB biogenic COc1ccc(-c2cc(C)c3ccccc3n2)cc1 13201509 JBZVOJLQMOIBRS-UHFFFAOYSA-N 249.313 4.219 0 40 BIAB CCCC(CCC)C(=O)c1cccc(F)c1 167781241 NOBSBYUKQAJEES-UHFFFAOYSA-N 222.303 4.225 0 40 BIAB CCCC(CCC)(CCC)CCN(C)C 1730894 IAOOYEHDQFPXTD-UHFFFAOYSA-N 213.409 4.325 0 40 BIAB Cc1ccc(CCC(=O)c2ccccc2)c(C)c1 2517471 VPEAIEHPQUJBMF-UHFFFAOYSA-N 238.330 4.119 0 40 BIAB Cc1cc(SC(F)(F)F)ccc1Cl 2540381 IGCKFIJRAFAEAW-UHFFFAOYSA-N 226.650 4.260 0 40 BIAB CCCCC[C@@H](C)Nc1ncnc2ccccc12 42571841 GDAKJSLFNPESMT-GFCCVEGCSA-N 243.354 4.011 0 40 BIAB CCC[C@H](C)C(=O)c1cc(C)c(C)cc1C 168457500 CJVGWQVUGVKITC-JTQLQIEISA-N 218.340 4.231 0 40 BIAB CC[C@@H](C)Oc1cccc([C@@H](C)NCC(C)C)c1 225164381 YACGLVOIRPEMTC-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB CCCCOc1cccc([C@H](C)N[C@H](C)CC)c1 225165468 WFPNBRCZWNXCNI-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB CC(C)=CC(=O)c1ccc(C)c2ccccc12 394642655 ULNCNTDTHXQUQC-UHFFFAOYSA-N 224.303 4.297 0 40 BIAB CC[C@H](C)C(=O)c1cccc(C(F)(F)F)c1C 575360633 KHSDQFWVYSYTRY-QMMMGPOBSA-N 244.256 4.243 0 40 BIAB Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1N 3897081 CFALXUTWUMWNAV-UHFFFAOYSA-N 241.378 4.045 0 40 BIAB CC/C(=C/c1ccc(Cl)c(Cl)c1)[N+](=O)[O-] 5459043 IOAJWDUHRZDCAJ-YVMONPNESA-N 246.093 4.021 0 40 BIAB Fc1cccc(-c2nc3c(Cl)cccc3[nH]2)c1 20156668 OZIOFVVOLBUOCQ-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB O=C(CCC1CCCC1)c1ccc(F)cc1F 34976522 DXFUGVOLGLTZIB-UHFFFAOYSA-N 238.277 4.118 0 40 BIAB CCCO[C@H](C)c1ccc(O)c2ccccc12 85391419 NYAJLGOTHJDFNJ-LLVKDONJSA-N 230.307 4.033 0 40 BIAB Nc1ccc(-c2cc3cc(Cl)ccc3o2)cc1 73804 LMYHEZAAULBYAQ-UHFFFAOYSA-N 243.693 4.335 0 40 BIAB Cc1cc(C)c2oc(-c3ccc(F)cc3)nc2c1 22336208 JCORMUIROFVHCH-UHFFFAOYSA-N 241.265 4.251 0 40 BIAB CCC/C(=C\n1ccnc1)c1ccccc1Cl 68728510 DYXGMRHQZNYYPK-ZRDIBKRKSA-N 246.741 4.335 0 40 BIAB CC(C)(C)Oc1ccc2c(Cl)nccc2c1 116463978 PQEAKIMPAGSEDA-UHFFFAOYSA-N 235.714 4.066 0 40 BIAB CCSc1ccc(C(=O)[C@H](C)CC)cc1 233867211 UNGGLZWZGXNENB-SNVBAGLBSA-N 222.353 4.027 0 40 BIAB COc1ccccc1C(C(C)C)C(C)C 1631429 LHPYTEBHOCGSCB-UHFFFAOYSA-N 206.329 4.091 0 40 BIAB CCCCCCC1(C)Oc2ccccc2O1 1696904 QFMCXXKXMZKMLW-UHFFFAOYSA-N 220.312 4.144 0 40 BIAB Cc1ccc([C@@H](C)c2ccccc2)cc1C 2034092 FLWSNJAEMMOZJG-AWEZNQCLSA-N 210.320 4.455 0 40 BIAB CCCCCC[C@@H](C)Oc1ccccc1N 8702410 UUHFCEOPYMHCEI-GFCCVEGCSA-N 221.344 4.007 0 40 BIAB c1ccc(COc2cccc(C3CC3)c2)cc1 98180319 RSGJXCRPBQHQLR-UHFFFAOYSA-N 224.303 4.143 0 40 BIAB CC(C)c1cc(Cl)ccc1Br 150254237 GJMDSQWPLYVMDU-UHFFFAOYSA-N 233.536 4.226 0 40 BIAB CC(C)c1ccccc1C(=O)C1CCCC1 309335836 VFXCEXBHOVFIOF-UHFFFAOYSA-N 216.324 4.183 0 40 BIAB COc1ccc2ccccc2c1C(=O)CC(C)C 575243126 RSZWBLARCKFZHS-UHFFFAOYSA-N 242.318 4.077 0 40 BIAB FC(F)C(F)(F)Oc1ccc2ccccc2c1 1841014 WIZIHZWINSXQHH-UHFFFAOYSA-N 244.187 4.077 0 40 BIAB CC1=C(/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 17284934 QPYAIIGNPFMEIE-NQLNTKRDSA-N 234.339 4.100 0 40 BIAB C1CCC(C2=N[C@@H]3CCCC[C@H]3SC2)CC1 31949063 RGGMMNHBCJTBMQ-TZMCWYRMSA-N 237.412 4.066 0 40 BIAB CC(C)Nc1ccccc1SC(C)C 150792003 JGVIEQFCQWMNBL-UHFFFAOYSA-N 209.358 4.007 0 40 BIAB Cc1ccc(F)cc1C(=O)CCC1CCCC1 165315734 VRRXAJJLNUJMDF-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB CCCCOc1ccc([C@H](C)N[C@H](C)CC)cc1 225169085 MMYLJSXKCLQHPH-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB Cc1cccc2[nH]c(C(C)C)c(C(C)C)c(=O)c12 685938561 ONYRPWAERKUPFG-UHFFFAOYSA-N 243.350 4.083 0 40 BIAB Cc1ccc(SC(=O)c2ccc(F)cc2)cc1 351865 DZSLSQJUCOMCHY-UHFFFAOYSA-N 246.306 4.067 0 40 BIAB CCCCC(=O)c1ccc2ccccc2c1 54439808 SNYBQYXAXAOSOF-UHFFFAOYSA-N 212.292 4.213 0 40 BIAB CCC[C@H](C)C(=O)c1ccccc1C(F)(F)F 165443460 JFIIKCMKDIDJQV-VIFPVBQESA-N 244.256 4.324 0 40 BIAB Cc1c(C(=O)CC(C)C)cccc1C(F)(F)F 575242812 JWOIKWRLIPUZOX-UHFFFAOYSA-N 244.256 4.243 0 40 BIAB CCCC1CCC(C2CCC(O)CC2)CC1 3042019 DFXWFFHIZJDOFZ-UHFFFAOYSA-N 224.388 4.144 0 40 BIAB Cc1ccc(CNc2cccc(C)c2C)cc1 6573436 WJQHPJUIHFCCNY-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB Cc1cc(C)c(-c2ccccc2C=O)c(C)c1 34478303 ROJKOPZQZIPZCV-UHFFFAOYSA-N 224.303 4.091 0 40 BIAB Cc1ccc(C(=O)C2CCCCCC2)cc1 53713811 FIOBOYXQDAEAFH-UHFFFAOYSA-N 216.324 4.148 0 40 BIAB CCCCc1ccc(C(=O)C=C(C)C)cc1 382675356 NVJAOMWKVYQODA-UHFFFAOYSA-N 216.324 4.178 0 40 BIAB CCCCN[C@@H](C)c1ccccc1O[C@@H](C)CC 66181954 JZXFIVKTRXUSJS-KBPBESRZSA-N 249.398 4.315 0 40 BIAB Cc1ccc(Cc2nc3cc(C)ccc3o2)cc1 90378268 JNKURWOTAFLTDT-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccc(C)c1 167772632 MSEYQVSHFCHVDW-ZDUSSCGKSA-N 218.340 4.394 0 40 BIAB O=Cc1ccccc1-c1ccc2ccccc2c1 38069684 HOLKGBDHPGLMNI-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB c1ccc(C2(CNC3CCCCCC3)CC2)cc1 57394817 QVRLTZOSMGSCOE-UHFFFAOYSA-N 243.394 4.031 0 40 BIAB CCCCN1CCCC[C@@H]1c1ccc(OC)cc1 72221519 YJVUIRBDIXKXLL-MRXNPFEDSA-N 247.382 4.022 0 40 BIAB Cc1cc(C)c(C(=O)Cc2cccs2)cc1C 86494074 JUZGJHGGMLXVOI-UHFFFAOYSA-N 244.359 4.099 0 40 BIAB Cc1ccc2[nH]c(C(C)C)c(C(C)C)c(=O)c2c1 685938225 GOSZMXFBZRWXTL-UHFFFAOYSA-N 243.350 4.083 0 40 BIAB Cc1cc(C)c(C(Cl)(Cl)Cl)c(C)c1 57211584 KJYSFXXGQXIPIG-UHFFFAOYSA-N 237.557 4.439 0 40 BIAB CCCCCOc1ccc(S)cc1Cl 95732692 OAGCIMOQKYZDCQ-UHFFFAOYSA-N 230.760 4.198 0 40 BIAB CC[C@H](C)n1c(CO)ccc1CC1CCCCC1 226023862 OSTBUOBBPWRTPN-ZDUSSCGKSA-N 249.398 4.074 0 40 BIAB CC[C@H](C)C(=O)c1cccc(C(C)(C)C)c1 394657771 ZVPDVHRLBUTCKP-NSHDSACASA-N 218.340 4.213 0 40 BIAB C[C@@H](CC(=O)c1ccc(F)cc1)CC(C)(C)C 36940510 NKIWBLNBKTUXQK-NSHDSACASA-N 236.330 4.471 0 40 BIAB Clc1cc(Cl)c2nc(Cl)sc2c1 2168786 VTCQHPHTMWSXKQ-UHFFFAOYSA-N 238.526 4.257 0 40 BIAB Cc1cc(N)ccc1Oc1ccccc1Cl 14630497 CWDBKDXOJHCDAS-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB CC1(C)CC2=Nc3ccccc3N=CC2=C(O)C1 18177676 XSJUZANHIQCRCG-UHFFFAOYSA-N 240.306 4.107 0 40 BIAB Cc1cc(C)c(C)c(C(=O)CC(C)C)c1C 36940072 GYMZOHNWSWZNHY-UHFFFAOYSA-N 218.340 4.149 0 40 BIAB Cc1ccc(CNc2ccc(F)c(Cl)c2)cc1 516832 OGGFYNVULZKFEY-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC(C)C(C)(C)C(=O)C(C)(C)C(C)(C)C 1587730 YKZLJNRFMQKDSK-UHFFFAOYSA-N 212.377 4.310 0 40 BIAB Fc1ccc2nc(-c3ccccc3)sc2c1 1682939 MBDZJNBYKCQZLG-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CCCCC(=O)Nc1ccccc1[C@H](C)CC 2052447 YKNZCTVSEHIFAQ-GFCCVEGCSA-N 233.355 4.329 0 40 BIAB Cc1ccccc1N[C@@H](C)c1cccs1 19964993 GRVDJDQGLYOQOV-NSHDSACASA-N 217.337 4.230 0 40 BIAB CC[C@H](C)c1cc(C(C)(C)C)ccc1O 32163947 JKFZLMPBXBMSPD-JTQLQIEISA-N 206.329 4.203 0 40 BIAB in-vitro CCCCN[C@@H](C)c1ccccc1O[C@H](C)CC 66181956 JZXFIVKTRXUSJS-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB CSc1ccc(OCCC(C)C)c(C)c1 95732929 QJSGSCNHGUDYEL-UHFFFAOYSA-N 224.369 4.142 0 40 BIAB Oc1cccc(O)c1/N=N/c1ccccc1Cl 107839878 SSJZFDCCNQBVBM-CCEZHUSRSA-N 248.669 4.167 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(C)c(Cl)c1 231997191 CYCZMSBVYAHQOP-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB CCCCC[C@@H](CC)c1ccc(O)cc1 5820854 RVKRSEBIQIUEBD-GFCCVEGCSA-N 206.329 4.466 0 40 BIAB CCCCCc1ccc(C(=O)C(C)C)cc1 12505499 JTUWJRNEYNBPMV-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB in-vitro c1ccc2c(c1)Cc1cc(C3CC3)ccc1-2 50004563 FTBYIPUFRWIZDJ-UHFFFAOYSA-N 206.288 4.135 0 40 BIAB CCCCCCOc1cc(S)ccc1F 95732610 OMKNVGHVHVIQJX-UHFFFAOYSA-N 228.332 4.074 0 40 BIAB CCCC[C@H](CC)CNC(=O)Nc1ccccc1 3071617 HMIODTNWXCQHCF-ZDUSSCGKSA-N 248.370 4.025 0 40 BIAB Cc1ccc(Oc2cccc(C(C)C)c2)c(N)c1 14629621 MDJVYTABSLSMOX-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB CC(C)c1cccc(Oc2ccc(F)cc2N)c1 14629919 RNDVIPLSCZYLDC-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB CC[C@H](C)[C@@H](C)Nc1cccc(SC)c1 21796627 UTEWWPYTTMHTSN-WDEREUQCSA-N 223.385 4.255 0 40 BIAB CCCn1c(-c2ccccc2)nc2ccccc21 1473065 HARLAWKYJLQWEE-UHFFFAOYSA-N 236.318 4.113 0 40 BIAB CCCCN1CCCC[C@H]1c1ccc(OC)cc1 72221520 YJVUIRBDIXKXLL-INIZCTEOSA-N 247.382 4.022 0 40 BIAB Cc1ccc2ccccc2c1C(=O)C1CCC1 160819053 AIRZOZLYNPLYEG-UHFFFAOYSA-N 224.303 4.131 0 40 BIAB CC[C@H](C)C(=O)c1cc(F)cc(C(F)(F)F)c1 575361216 SYDLIAZMOUOGNB-ZETCQYMHSA-N 248.219 4.073 0 40 BIAB CC(C)=C1CC[C@@H](C)C(=Cc2ccccc2)C1=O 4266760 JWNCZXHFZOKMGP-CYBMUJFWSA-N 240.346 4.405 0 40 BIAB biogenic CC[C@H](SC)c1ccc(Br)cc1 72210037 STTNAYHTBOPXRH-JTQLQIEISA-N 245.185 4.263 0 40 BIAB CCCCCN(CCCCC)C(=O)CCCC 1733530 LYDTYASGACOQJN-UHFFFAOYSA-N 241.419 4.386 0 40 BIAB CCCCc1nc2ccccc2n1CC(C)C 13799895 QWLUHGYYCWSIGG-UHFFFAOYSA-N 230.355 4.035 0 40 BIAB CCCN[C@H](C)c1ccc(Cl)c(Cl)c1 19807446 RKNSOENHWVYWHQ-MRVPVSSYSA-N 232.154 4.054 0 40 BIAB in-vitro C1CCC(C2=N[C@H]3CCCC[C@H]3SC2)CC1 31949065 RGGMMNHBCJTBMQ-GXTWGEPZSA-N 237.412 4.066 0 40 BIAB CC(C)(C)C1=C(C(C)(C)C)[C@H]2C=CC=C[C@@H]1C2=O 44143713 HYPGPOXYESEFBC-TXEJJXNPSA-N 244.378 4.316 0 40 BIAB O=C(Nc1ccccc1)O[C@@H]1C/C=C/CCCC1 104095322 BUMNXLQIAHTLSM-VXTUICGHSA-N 245.322 4.124 0 40 BIAB Cc1ccc2c(c1)Cc1cc3cccc(C)c3nc1-2 1432109 WFXVHBYCSVNSNY-UHFFFAOYSA-N 245.325 4.423 0 40 BIAB CCCc1ccc(-c2ncc(CCC)cn2)cc1 2569875 XWIJHTNJZNSLHB-UHFFFAOYSA-N 240.350 4.049 0 40 BIAB NC1(c2cc(Cl)cc(Cl)c2)CCCCC1 33487372 YGDWDZPEPPLZBM-UHFFFAOYSA-N 244.165 4.112 0 40 BIAB CC[C@H](C(=O)c1ccc(C)cc1)c1ccccc1 34433508 AJJKBJGECVLVCP-INIZCTEOSA-N 238.330 4.372 0 40 BIAB CC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1 409851 PWXBXAZNZMAXED-UHFFFAOYSA-N 247.382 4.240 0 40 BIAB Cc1ccc(O[C@H](C)c2ccccc2)cc1 1627195 PIRFAYGCNYJWRX-CYBMUJFWSA-N 212.292 4.135 0 40 BIAB Clc1ccc(SCc2cccnc2)cc1 5571785 NVXYSVDAIVLSLO-UHFFFAOYSA-N 235.739 4.027 0 40 BIAB CCC(=O)c1cc(C)ccc1OCCC(C)C 95739976 BATBXVAZLDUPCD-UHFFFAOYSA-N 234.339 4.013 0 40 BIAB C[C@H]1CC(C)(C)N=C([C@H](C)CC(C)(C)C)O1 1761574 GCUOSXNJQNDJQT-MNOVXSKESA-N 225.376 4.045 0 40 BIAB Cc1cccc(C)c1C(O)c1c(C)cccc1C 5782383 OKFOGGVYBGIWSE-UHFFFAOYSA-N 240.346 4.002 0 40 BIAB in-vitro CCOC(=O)/C(C)=C/C=C(\C)CCC=C(C)C 16911626 HXSODUMDSWIBOR-IFQMDVHZSA-N 236.355 4.189 0 40 BIAB CCCc1ccc(C(=O)Cc2cccs2)cc1 55241879 SGNKBLWOUVUGLH-UHFFFAOYSA-N 244.359 4.126 0 40 BIAB C/C(=C\CC[C@]1(C)CCCC(C)(C)C1)CO 98175139 NCERZFFKUDLZND-MYWXAZLQSA-N 224.388 4.312 0 40 BIAB Cc1c2c(c(C)c3c1[C@H]1CC[C@H]3O1)[C@@H]1CC[C@@H]2O1 101016366 RZIPUSJQIRJCFU-BKUVIOGVSA-N 242.318 4.116 0 40 BIAB Cc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 138298929 MNUWPQXCTILBIY-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB C#[N+]C1(c2ccccc2)C2CC3CC(C2)CC1C3 1563307 XNBAZPXDIBUOMI-UHFFFAOYSA-N 238.354 4.301 0 40 BIAB CC(C)=CCC[C@@H](C)CC1OCC(C)(C)CO1 2095067 NBRLPXWLGXAHBK-CYBMUJFWSA-N 240.387 4.158 0 40 BIAB biogenic CC[C@@H]1c2ccccc2-c2ccc(C(C)=O)cc21 3132959 WDGCHFHRNUPSPU-CYBMUJFWSA-N 236.314 4.412 0 40 BIAB Clc1nc(-c2ccccc2)nc2sccc12 35576353 BTXLJGJCKQEAGU-UHFFFAOYSA-N 246.722 4.012 0 40 BIAB CCCC1(CC)COC(c2ccc(C)cc2)OC1 1628427 HMRMKQIZXANUOJ-UHFFFAOYSA-N 248.366 4.237 0 40 BIAB CC(C)c1ccc(Oc2ccc(F)cc2N)cc1 14629951 RTSLEPXHEMMDLZ-UHFFFAOYSA-N 245.297 4.324 0 40 BIAB CC[C@H](C)N[C@H](CC)c1ccc(Cl)cc1 19882320 QCXFXHPFOMLTGF-GXFFZTMASA-N 225.763 4.179 0 40 BIAB FC(F)(F)c1ccccc1Oc1ccccc1 38525146 SMETWUJPGDWRTC-UHFFFAOYSA-N 238.208 4.498 0 40 BIAB Clc1cccc2nc(-c3ccccc3)oc12 62529788 ZBEIZCFCFFVNNE-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CO[C@@H](C)c1cccc(NCc2cccs2)c1 95428989 PSWBEAPTIDTBDJ-NSHDSACASA-N 247.363 4.068 0 40 BIAB Clc1cc(Br)cc2sccc12 166950387 MACCBQRXZUKMQO-UHFFFAOYSA-N 247.544 4.317 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(OC(C)C)c1 229269631 WFMNEIBBSYBQSN-GFCCVEGCSA-N 234.339 4.093 0 40 BIAB c1ccc(-c2ncsc2-c2ccccc2)cc1 365173 BGTVICKPWACXLR-UHFFFAOYSA-N 237.327 4.477 0 40 BIAB COc1ccc2c(c1)C(c1ccccc1)=CCC2 1668293 GYDWOGAVGLSTDL-UHFFFAOYSA-N 236.314 4.073 0 40 BIAB CSc1cccc(N[C@H](C)CC(C)C)c1 19900569 DLQJXLHNGUCTKJ-LLVKDONJSA-N 223.385 4.255 0 40 BIAB CC[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 37354538 DUHZVJGKMIADBE-HNNXBMFYSA-N 242.293 4.202 0 40 BIAB c1ccc2c(c1)[C@@H]1CCCC3CCC[C@@H]2C31 54962134 KGAWXQOQEZMKII-MOGXHWRCSA-N 212.336 4.468 0 40 BIAB FC(F)(F)c1ccc(C2CC2)cc1Cl 238587929 RMJDUTLSOKYCJI-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB Clc1cccc(-c2nc3ccccc3o2)c1 359229 YWFLVBNFDFMBIH-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CC1(C)CCC[C@H]2C[C@@H]2CCC(C)(C)C1=O 1646805 IJLDONZBPOELHD-RYUDHWBXSA-N 222.372 4.208 0 40 BIAB CC(C)(C)c1ccc(-c2ccc(C=O)o2)cc1 16947792 YTOKXAQEJOFNOU-UHFFFAOYSA-N 228.291 4.057 0 40 BIAB in-vitro CCSc1cccc(-c2ccccc2)c1 95731908 IEIOXPOFVRRURB-UHFFFAOYSA-N 214.333 4.466 0 40 BIAB COc1cc2c(cc1C)C(C)(C)CCC2(C)C 1758698 XVHMNFOYSORWCS-UHFFFAOYSA-N 232.367 4.353 0 40 BIAB Cc1ccc(NC2C3CC4CC(C3)CC2C4)cc1 6627355 UHOCKCORZDOIQC-UHFFFAOYSA-N 241.378 4.232 0 40 BIAB Cc1ccc(C(=O)c2c(F)cccc2Cl)cc1 36942798 UFPBKLHXIXDBMG-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccc(Br)cc1-c1ccccc1 140212411 WLUPXYLAXHKVKG-UHFFFAOYSA-N 247.135 4.425 0 40 BIAB CC[C@H](C)N[C@@H](CC)c1ccc(Cl)cc1 19882317 QCXFXHPFOMLTGF-GWCFXTLKSA-N 225.763 4.179 0 40 BIAB CCC(=O)c1ccc(-c2ccccc2)c(F)c1 34591406 XAURACZKHYGYKC-UHFFFAOYSA-N 228.266 4.085 0 40 BIAB CCCN(CCC)C(=O)c1ccc(C(C)C)cc1 1570935 NQSGFBBTWOGBHX-UHFFFAOYSA-N 247.382 4.072 0 40 BIAB c1ccc(-c2conc2-c2ccccc2)cc1 1593383 UAVZKRLWYOSHHP-UHFFFAOYSA-N 221.259 4.009 0 40 BIAB CCCCCC[C@]1(C)OCC(C)(C)[C@@H](C)O1 1682261 IIOJQWBKVMRFQC-TZMCWYRMSA-N 228.376 4.135 0 40 BIAB c1ccc2c(c1)[nH]c1cc3c(cc12)CCCC3 1722652 UGDMNHLHRPPNBC-UHFFFAOYSA-N 221.303 4.200 0 40 BIAB C(\c1ccccc1)=c1/oc2cccc3cccc1c32 8048255 WMLAESPGABWLLS-SFQUDFHCSA-N 244.293 4.134 0 40 BIAB Cc1ccc(OCCCSC(C)C)c(C)c1 23115352 LRUTWZFXNJYCLS-UHFFFAOYSA-N 238.396 4.214 0 40 BIAB C1=C(c2ccccc2)N=N[C@@H]1c1ccccc1 39566900 MGBDRVGRWZNCHG-AWEZNQCLSA-N 220.275 4.235 0 40 BIAB O=C(c1cc(Cl)cc(Cl)c1Cl)C1CC1 307745504 RZSIOPICBLMOET-UHFFFAOYSA-N 249.524 4.240 0 40 BIAB CCC(CC)C(=O)Nc1cccc(Cl)c1C 361768 AQOVFMDAIGSQKW-UHFFFAOYSA-N 239.746 4.023 0 40 BIAB CCCCC[C@]1(C)OC[C@H](c2ccccc2)O1 1677457 LVPFLTBHVPIDSH-HUUCEWRRSA-N 234.339 4.071 0 40 BIAB c1coc(-c2cscc2-c2ccco2)c1 2510166 IHDMPKLKNWGJMD-UHFFFAOYSA-N 216.261 4.268 0 40 BIAB CC(C)(C)SCC(=O)c1ccccc1Cl 34980990 QSEUXXBIPFJETF-UHFFFAOYSA-N 242.771 4.054 0 40 BIAB Cc1cccc(-c2cc3ccccc3o2)c1 145334016 NVBCRLXBEDANSW-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB CC(=O)[C@@]1(C)CC[C@H]2CCCC(C)(C)[C@@H]2C1 4429392 MUOGGUQEQVKTFQ-NFAWXSAZSA-N 222.372 4.208 0 40 BIAB C(=C\c1ccnc2ccccc12)\c1cccs1 4707563 YKAFOBODZFZHQY-FPLPWBNLSA-N 237.327 4.467 0 40 BIAB CCCN[C@@H](C)c1cccc(OC2CCCC2)c1 34822523 LFPIIPAZKNQOLP-ZDUSSCGKSA-N 247.382 4.069 0 40 BIAB Fc1ccc(C(Cl)(Cl)Cl)c(Cl)c1 59218246 VAHJAZWBSMAVQL-UHFFFAOYSA-N 247.911 4.306 0 40 BIAB Cc1cc2c(cc1C)-c1cc(C)c(C)cc1C2 59869954 NGSRPOQEQLWRAI-UHFFFAOYSA-N 222.331 4.491 0 40 BIAB CC[C@H](C)N[C@@H](C)c1cccc(OCC(C)C)c1 225165740 ZGUFLFKKDYJOLA-KBPBESRZSA-N 249.398 4.171 0 40 BIAB CC(C)[C@H](C)CC(C)(C)c1ccc(O)cc1 6364955 XEZVCVLCUIUUBX-GFCCVEGCSA-N 220.356 4.352 0 40 BIAB Cc1ccc2nc(-c3ccc(F)cc3)sc2c1 40848194 PQNMDYKEGIJCTR-UHFFFAOYSA-N 243.306 4.411 0 40 BIAB Cc1c(Cl)cccc1C(=O)C1CCCC1 49819055 RHEMKCLRSLLWIX-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB Cc1ccc(C(=O)c2ccc(Cl)c(C)c2)cc1 95916496 CNOPWJDLMIEPDV-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB O=C(CC1CCCC1)c1c[nH]c2ccc(F)cc12 104415733 RYCVXSHNACNTKG-UHFFFAOYSA-N 245.297 4.070 0 40 BIAB CCC[C@@H](C)C(=O)c1cccc(Cl)c1C 233272523 LFKUZQMVABTWEZ-SECBINFHSA-N 224.731 4.267 0 40 BIAB C/C=C/C(=O)c1ccc(CCCCC)cc1 381635770 ODYLTZJAOAWMDG-QPJJXVBHSA-N 216.324 4.178 0 40 BIAB C/C=C/C/C=C\CCCCCCCCO 33841521 IHRPKOQVBCPMQH-OHAITUNLSA-N 210.361 4.232 0 40 BIAB CCNc1ccc(C(C)C)cc1C(F)(F)F 199571414 CQDUKPQJNMQTKY-UHFFFAOYSA-N 231.261 4.261 0 40 BIAB CC[C@H](Cl)C(=O)c1ccccc1C(C)C 382673964 IGTJTUBPWJROSH-LBPRGKRZSA-N 224.731 4.010 0 40 BIAB Cc1ccc(NCc2c(F)cccc2Cl)cc1 572234 BGEVYNHOMRZHBW-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB Cc1ccc(C(=O)c2cccc3ccccc23)cc1 37359886 RVGZQUWVWRJVHK-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB CCC(C)(C)NCc1ccc(Cl)c(Cl)c1 13718193 HSTZZVVTCUDNDP-UHFFFAOYSA-N 246.181 4.272 0 40 BIAB CCCC[C@H](CCC)OCC(=O)c1ccccc1 71615013 MJBFLVDBEWBJNM-HNNXBMFYSA-N 248.366 4.245 0 40 BIAB Cc1ccnc(Nc2ccc(C)c(Cl)c2)c1 199713416 CRJJNIFLOZLGFC-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB Cc1ccnc(Nc2ccccc2C(C)C)c1 228966182 BLOVTBXRWRECEH-UHFFFAOYSA-N 226.323 4.257 0 40 BIAB CC[C@@H](C)Sc1cccc(Br)c1 303846358 MTBXOHMCZZCFJA-MRVPVSSYSA-N 245.185 4.340 0 40 BIAB O=C(c1ccc(Cl)c(Cl)c1)C1CCCC1 2514385 MUEMEOICNHKBDH-UHFFFAOYSA-N 243.133 4.366 0 40 BIAB Cc1ccc(O[C@@H](C)c2ccccc2)cc1 4530463 PIRFAYGCNYJWRX-ZDUSSCGKSA-N 212.292 4.135 0 40 BIAB Cc1cc(C)cc(Oc2c(N)cccc2Cl)c1 14629272 XAUCWMSZKYYXPK-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Clc1ccccc1NCC1CCCCC1 19738166 HGWBUQBMFNQEEC-UHFFFAOYSA-N 223.747 4.332 0 40 BIAB C[C@@H]1CCC[C@H](Nc2nc3ccccc3o2)[C@@H]1C 37980291 ZZSAEVPJQASIEZ-UTUOFQBUSA-N 244.338 4.064 0 40 BIAB CC[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 83728638 ZPXHMZGVNLBNBT-SECBINFHSA-N 233.742 4.336 0 40 BIAB CC1=C2CC[C@H](C)[C@@H]2[C@H]2[C@@H](CC1)C2(C)C 104890304 WGTRJVCFDUCKCM-AHLTXXRQSA-N 204.357 4.415 0 40 BIAB CC(=S)Nc1ccc(-c2ccccc2)cc1 4044572 CKLABWXWBJULPJ-UHFFFAOYSA-N 227.332 4.113 0 40 BIAB CC1=Nc2cc3ccccc3cc2N=C(C)C1 5232456 DCCWBZBEFBSUPY-UHFFFAOYSA-N 222.291 4.428 0 40 BIAB CC[C@H](N[C@H](C)CC)c1cccc(Cl)c1 19882231 XKZMPUJCUOIJAE-MFKMUULPSA-N 225.763 4.179 0 40 BIAB Cc1cc(C)c(C)c(C(=O)C2CCCC2)c1C 36940066 URECIAJAEUFMHA-UHFFFAOYSA-N 230.351 4.293 0 40 BIAB CC(C)c1ccc(CCC(F)(F)F)cc1 66329405 WPPSHGCIWDODJG-UHFFFAOYSA-N 216.246 4.305 0 40 BIAB CCCCCCOCc1ccccc1S 95738767 BKBFJAXOZZDTIQ-UHFFFAOYSA-N 224.369 4.072 0 40 BIAB FC1(F)C[C@@H]1c1ccc(-c2ccccc2)cc1 2362801744 PWYKRSSWWICHJZ-CQSZACIVSA-N 230.257 4.476 0 40 BIAB CCCC[C@@H](CC(=O)O)c1ccc(Cl)cc1 5784227 JWIVLQXWNSDPMJ-NSHDSACASA-N 240.730 4.089 0 40 BIAB CCc1ccc(CN[C@@H](C)c2ccccc2)cc1 6543128 YMPFNUWAZAMABC-AWEZNQCLSA-N 239.362 4.100 0 40 BIAB CCCCSc1ccccc1Br 39291483 FXQIDWFZSPDONW-UHFFFAOYSA-N 245.185 4.341 0 40 BIAB Cc1nc2ccc(SC(F)(F)F)cc2s1 86634 XTIWATOIDXLFQV-UHFFFAOYSA-N 249.282 4.217 0 40 BIAB c1ccc2c(c1)ccc[n+]2CCC1CCCCC1 1665301 UGXIVIZBOWKOEO-UHFFFAOYSA-N 240.370 4.098 0 40 BIAB C(=C\c1nc2ccccc2s1)\c1ccccc1 5053202 LCIISWPXOZNVIG-KHPPLWFESA-N 237.327 4.467 0 40 BIAB Cc1c(C)c(C)c(C(=O)C(C)C)c(C)c1C 34592674 HSXQISAVWRXORF-UHFFFAOYSA-N 218.340 4.067 0 40 BIAB CC(C)Oc1cccc(-c2ccc(S)cc2)c1 95728354 CNABREONCRQUDL-UHFFFAOYSA-N 244.359 4.430 0 40 BIAB CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C 107609008 IRAQOCYXUMOFCW-PWNZVWSESA-N 204.357 4.415 0 40 BIAB CCCC[C@@H](CC)CSCN(CC)CC 5784308 MAOWBFZBZDYSTL-CYBMUJFWSA-N 231.449 4.235 0 40 BIAB Cc1cc(C)cc(NCc2ccc(F)cc2)c1 19952530 CSGJHBRCKROCSA-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Fc1ccc(-c2ncc(-c3ccccc3)o2)cc1 1580788 LYJAYIOONPEHJW-UHFFFAOYSA-N 239.249 4.148 0 40 BIAB Cc1ccc(OCc2cccc(Cl)c2)cc1 1712770 VYGXRWGMEIKQHM-UHFFFAOYSA-N 232.710 4.227 0 40 BIAB Cc1ccc(CNc2ccc(Cl)cc2)s1 5019571 VDCSLJOVXPAQPB-UHFFFAOYSA-N 237.755 4.322 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1 36940738 WJABJQOWEDFHJB-LLVKDONJSA-N 218.340 4.213 0 40 BIAB Cc1cccc(Cl)c1C(=O)CC(C)(C)C 308800665 KTEPJZAJXWCMHL-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Clc1cccc(NCc2cccs2)c1 19772595 ACHOVMGNDFUXTD-UHFFFAOYSA-N 223.728 4.014 0 40 BIAB in-vitro CC(C)c1ccc(-c2ccccc2C(=O)O)cc1 34110160 ZTBDDZNRMUSDEN-UHFFFAOYSA-N 240.302 4.175 0 40 BIAB Cc1ccc(C(=O)c2cccc(Cl)c2C)cc1 95916327 WHGXBECLYGKQGJ-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CCCSc1ccc2ccccc2c1 143402969 COLCRCSUSPICGD-UHFFFAOYSA-N 202.322 4.342 0 40 BIAB C/C(=C\c1nc2ccccc2s1)C(C)C 5452570 RWIKWFAOCMEJBU-CSKARUKUSA-N 217.337 4.356 0 40 BIAB Cc1ccc(Cl)cc1C(=O)C1CCCCC1 49828401 ZXWJVESWDGRQPK-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB c1ccc2c(c1)[C@H]1CCCC3CCC[C@H]2C31 54962132 KGAWXQOQEZMKII-XYJYLCNOSA-N 212.336 4.468 0 40 BIAB CC(C)[C@H]1C=C[C@](C)(/C=C/N2CCCC2)CC1 104097638 DPFLGQOTXRIKNK-TZCWYCDXSA-N 233.399 4.224 0 40 BIAB CC[C@@H](C)c1ccccc1NC(=O)C1CCCC1 1017155 PNNXHUWKLBFNGF-GFCCVEGCSA-N 245.366 4.329 0 40 BIAB Cc1ccc([C@H](O)c2ccc(C(C)C)cc2)s1 40242212 RSVVQNGXKQKJSJ-OAHLLOKOSA-N 246.375 4.262 0 40 BIAB CCCn1cc(-c2cccc3ccccc23)cn1 85391787 OKJAHAHYMIUQFE-UHFFFAOYSA-N 236.318 4.113 0 40 BIAB CC(C)(C)CC(=O)c1cc(F)cc(Cl)c1 2514163 SFAQDFUOYKZARS-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCCC[C@@H](CC)C[C@H]1CCCC[C@@H]1O 2566225 NAPNXSKYWJFVIE-MCIONIFRSA-N 212.377 4.144 0 40 BIAB Cc1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1 4024464 QRGMAWITANWBEJ-UHFFFAOYSA-N 234.302 4.052 0 40 BIAB CC(C)[C@H](N)c1ccc(C2CCCCC2)cc1 4207404 DESGYLVMFUBARC-INIZCTEOSA-N 231.383 4.390 0 40 BIAB in-vitro CCCCCSc1cccc(S)c1 95739509 IRBNDDGPDQKFMT-UHFFFAOYSA-N 212.383 4.258 0 40 BIAB CCCC(CCC)C(=O)c1cccc(OC)c1 164057194 MWPIXIVNXTXFSF-UHFFFAOYSA-N 234.339 4.094 0 40 BIAB Fc1cccc(-c2nc3ccccc3s2)c1 163334 ZAQTYFFFIZOULO-UHFFFAOYSA-N 229.279 4.102 0 40 BIAB CCCCCCC(=O)N([C@@H](C)CC)[C@H](C)CC 16972634 LEPQLARCLKOINL-OKILXGFUSA-N 241.419 4.382 0 40 BIAB Cc1ccc2nc(Cc3ccccc3)sc2c1 45923524 NGHUIIVEGWGNHU-UHFFFAOYSA-N 239.343 4.196 0 40 BIAB Cc1ccc(-c2ccccc2)c2c1CC=C2 95922479 QXOGPQXNZYUHSF-UHFFFAOYSA-N 206.288 4.231 0 40 BIAB CCC(CC)C(=O)c1cc(Cl)ccc1C 229215948 HLTFIKJBONCBLY-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Cc1c(Br)cc(C(C)C)c(C)c1C 575423160 KRCCQFYFQNBBEG-UHFFFAOYSA-N 241.172 4.498 0 40 BIAB CCCC[C@H](CC(=O)O)c1ccc(Cl)cc1 1596981 JWIVLQXWNSDPMJ-LLVKDONJSA-N 240.730 4.089 0 40 BIAB CCCC(CCC)C(=O)N[C@@H](C)c1ccccc1 8714251 XEXHDBWTRTWPQX-ZDUSSCGKSA-N 247.382 4.080 0 40 BIAB CCC[C@@H](C)C(=O)c1ccc(F)c(Cl)c1 233272436 ZLYPKJSLANBFLO-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB CCCCOC(=O)Nc1ccc(C(C)C)cc1 1770650 ANEVNTVNBOUJDP-UHFFFAOYSA-N 235.327 4.159 0 40 BIAB CC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1 2514256 BFSZTHANSPDQNI-UHFFFAOYSA-N 231.122 4.222 0 40 BIAB Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1 3953498 ZIZCWUNKNLIXMX-WEVVVXLNSA-N 247.297 4.111 0 40 BIAB Clc1cccc(/C=C\COc2ccccc2)c1 4900507 CUFOLRVQQDUPKV-ALCCZGGFSA-N 244.721 4.432 0 40 BIAB C=C(Br)P(=O)(C(C)C)C(C)C 5381427 CBXZZZANSVNKLK-UHFFFAOYSA-N 239.093 4.032 0 40 BIAB C/C=C\CC(C/C=C\C)c1ccncc1 31302592 ABNCIWHCOXTEEZ-GLIMQPGKSA-N 201.313 4.098 0 40 BIAB COc1ccccc1C(=O)C[C@H](C)CC(C)(C)C 164105111 GYADTWLGMFGFMN-LBPRGKRZSA-N 248.366 4.340 0 40 BIAB O=[N+]([O-])c1cc2c(cc1Cl)oc1ccccc12 230631527 CSOGGDCOJGMXOV-UHFFFAOYSA-N 247.637 4.148 0 40 BIAB CCC[C@@H](C)C(=O)c1cc(F)cc(Cl)c1 382682803 CFMWDRVCIVTBMF-MRVPVSSYSA-N 228.694 4.098 0 40 BIAB Cc1ccccc1-c1ccc2ccccc2n1 970367 SLZKSEMOXRULHQ-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB Cn1c2c(c3ccccc31)CCCc1ccccc1-2 4114180 OYFVQMXQHKVXCK-UHFFFAOYSA-N 247.341 4.334 0 40 BIAB CCC(CC)N[C@@H](C)c1ccc(Cl)s1 35285627 XKQDFFXHAXTNAA-QMMMGPOBSA-N 231.792 4.241 0 40 BIAB CSc1cccc2c(SC)cccc12 62060 MAYVZUQEFSJDHA-UHFFFAOYSA-N 220.362 4.284 0 40 BIAB CC(C)CCNCc1cccc(Cl)c1Cl 13718184 LUTXVXWSLOFVOV-UHFFFAOYSA-N 246.181 4.129 0 40 BIAB CCCCc1ccc([C@@H]2CCCC[C@H]2O)cc1 15440934 UGSNDJFIMCVSKW-JKSUJKDBSA-N 232.367 4.048 0 40 BIAB Cc1ccc(C(=O)c2cc(Cl)ccc2F)cc1 36942788 KDLBYDOOSLGMEN-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC[C@H](C)C(=O)c1ccc(F)cc1C(F)(F)F 382714368 JEQFITHMXGJFPI-ZETCQYMHSA-N 248.219 4.073 0 40 BIAB Cc1cc(-c2csc(C3CC3)n2)c(C)s1 32808927 OBMINKQJLYZRGI-UHFFFAOYSA-N 235.377 4.366 0 40 BIAB CSc1ccc(C(=O)CC(C)(C)C)cc1 43210786 RZICHTKGCMCCRV-UHFFFAOYSA-N 222.353 4.027 0 40 BIAB ClC1=C[C@H](c2ccccc2)c2ccccc21 68568789 DSXVOIWYZFIYHS-CQSZACIVSA-N 226.706 4.412 0 40 BIAB CCCCOc1ccc(SC)cc1Cl 95733012 JWLYCDCCJINEPQ-UHFFFAOYSA-N 230.760 4.241 0 40 BIAB Cc1ccc(C(=O)c2cccc(F)c2Cl)cc1 95917184 SJHJEAZEOIFLCR-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]([C@H]1CCCCC1=O)C2 100768250 HSJYMPWZFSRNHA-ZWUHOBOKSA-N 234.383 4.208 0 40 BIAB biogenic C[C@H](CC(=O)c1ccccc1F)CC(C)(C)C 164610139 AVIGYMKOEICPKH-LLVKDONJSA-N 236.330 4.471 0 40 BIAB Cc1cc(-c2nc3ccccc3o2)ccc1Cl 216733223 YBQPGIBNCJEABD-UHFFFAOYSA-N 243.693 4.457 0 40 BIAB CC(C)C(=O)c1ccc(-c2ccccc2)c(F)c1 575242738 JGTMKIHUPCLPQS-UHFFFAOYSA-N 242.293 4.331 0 40 BIAB Oc1ccc(-c2ccc(C(F)F)s2)cc1F 575629466 YMLKZQUCQFLKHH-UHFFFAOYSA-N 244.237 4.197 0 40 BIAB CC(C)O[C@@H](C)n1cccc1-c1ccccc1 116039 QFFJOJMINLATAS-ZDUSSCGKSA-N 229.323 4.099 0 40 BIAB CCC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1 1866943 YSDKJGIPGJKMSR-ZIAGYGMSSA-N 238.371 4.079 0 40 BIAB CC(C)(C)CCC[C@@H](C(=O)O)c1ccccc1 2042949 FQCFANBTMWZHEX-CYBMUJFWSA-N 234.339 4.071 0 40 BIAB Fc1c(Cl)cc(Cl)cc1C(F)(F)F 165522 RIKXFMTXBHZZMV-UHFFFAOYSA-N 232.991 4.151 0 40 BIAB c1ccc(CNc2cccc3ccccc23)cc1 3160189 RBHDHUYOZLKADU-UHFFFAOYSA-N 233.314 4.452 0 40 BIAB CC[C@@H](OC(C)=O)[C@@H]1C[C@H](C(C)C)CC[C@@H]1C 4705620 BNFRVZOBLFVTBY-ZGKBOVNRSA-N 240.387 4.037 0 40 BIAB Cc1c(-c2ccco2)nc2ccccc2c1C 5587296 BHRZZVGGPJCYPI-UHFFFAOYSA-N 223.275 4.112 0 40 BIAB CCCc1ccc(-c2ccccc2C=O)cc1 1260149 AYWJNLUABAJPBV-UHFFFAOYSA-N 224.303 4.119 0 40 BIAB CCCCCC[C@@](C)(CC)CCN(C)C 1707988 OXOUHJVTHJMKLS-CQSZACIVSA-N 213.409 4.325 0 40 BIAB CCC[C@@H](C)C(=O)c1c(C)cccc1Cl 308787564 GXZXENGWQJVWGX-SNVBAGLBSA-N 224.731 4.267 0 40 BIAB C/C=C\C/C=C/CCCCCCCCO 14722273 IHRPKOQVBCPMQH-NDEAWQBTSA-N 210.361 4.232 0 40 BIAB in-vitro Cc1cc(C)c(C(=O)c2ccccc2C)c(C)c1 1600779 JOOQHQOBMYMPSM-UHFFFAOYSA-N 238.330 4.151 0 40 BIAB CC[C@H](C)C[C@@H](C)C1=NC(C)(C)C[C@H](C)O1 5160882 JHSZTBDCSDUEOJ-TUAOUCFPSA-N 225.376 4.045 0 40 BIAB C=C/C=C/CCCCCCCCOC(C)=O 5161300 ARPQLVHCERGNAB-SNAWJCMRSA-N 224.344 4.022 0 40 BIAB Cc1ccccc1C(=O)c1ccc(F)c(Cl)c1 62791767 IJUFJZHPCITMLE-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB Cc1ccc(Cl)c(C(=O)C2CCCCC2)c1 385476708 ASUQVORROUNCCF-UHFFFAOYSA-N 236.742 4.411 0 40 BIAB ClC1(Cl)C[C@@H]1Cc1cccc(C2CC2)c1 76254 KLMAHWDEZDUWHP-LBPRGKRZSA-N 241.161 4.300 0 40 BIAB CSc1ccc(CCC(=O)C2CCCC2)cc1 2516690 NLTXNOMHAOYRFO-UHFFFAOYSA-N 248.391 4.100 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc(F)c(F)c1 36941548 BIFUDWLAHWNLAC-JTQLQIEISA-N 240.293 4.364 0 40 BIAB CC(C)c1ccc(NCC2CCC2)cc1 83838246 XTRGCNCQRNMNEQ-UHFFFAOYSA-N 203.329 4.022 0 40 BIAB Cc1c(F)cccc1C(=O)CCC1CCCC1 382703126 QAFQTQKVLJKICH-UHFFFAOYSA-N 234.314 4.287 0 40 BIAB Cc1ccccc1-c1nc2c(Cl)cccc2[nH]1 20156642 NGCAQJCTQKDECK-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB C/C1=C\CC[C@H](C)/C=C/[C@H](C(C)(C)O)CC1 30730225 ZVZPKUXZGROCDB-IFRRKGDKSA-N 222.372 4.086 0 40 BIAB biogenic,in-vitro CC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@@H]1[C@H]2C 4024521 NNHYOOCXPLESAS-LHJKUJPLSA-N 242.362 4.222 0 40 BIAB Cc1cccc(-c2nc3c(Cl)cccc3[nH]2)c1 20156643 JGZRQCJVHVDYLY-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCCCc1ccc(C(=O)CC(C)C)cc1 36159767 CWLYDKAYPGYAEV-UHFFFAOYSA-N 218.340 4.258 0 40 BIAB CC(C)c1ccc([C@@H]2O[C@@H](C)CC(C)(C)O2)cc1 1677968 PDVNVZULPFBIIB-SWLSCSKDSA-N 248.366 4.413 0 40 BIAB Fc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1 26440531 DBSRTCNSHMMETR-UHFFFAOYSA-N 246.672 4.022 0 40 BIAB CCC(F)(F)c1ccc(C(F)(F)F)cc1 66330595 XIKSDVGFTYYPQH-UHFFFAOYSA-N 224.172 4.207 0 40 BIAB c1c[nH]c([C@H]2CCCN2CC2CCCCCC2)c1 95972228 WBXZSGZZBOEADC-MRXNPFEDSA-N 246.398 4.122 0 40 BIAB c1ccc2c(-c3nc4cnccc4o3)cccc2c1 226281533 VKVLDDWLWFVZPI-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB Clc1nc2ccc3ccccc3c2s1 481728 DNVYVEVOAYZZKE-UHFFFAOYSA-N 219.696 4.103 0 40 BIAB CC(C)(C)CNc1ccc(Cl)cc1Cl 19737851 LPSBLRANSRQOKY-UHFFFAOYSA-N 232.154 4.451 0 40 BIAB CC[C@H](C)N[C@H](C)c1ccc(OCC(C)C)cc1 19981951 KUWSXZQQNOMBGA-UONOGXRCSA-N 249.398 4.171 0 40 BIAB Cc1ccc(C(=O)CCC2CCCC2)c(C)c1 32170091 HBHSYTBGQDBFRT-UHFFFAOYSA-N 230.351 4.457 0 40 BIAB N[C@H](CCCCc1ccccc1)c1ccccc1 49258670 KIASLMCWDJBDHO-QGZVFWFLSA-N 239.362 4.099 0 40 BIAB CCCCC(=O)c1ccc(F)c2ccccc12 70372651 KUPIDEKZCWVPDJ-UHFFFAOYSA-N 230.282 4.352 0 40 BIAB C[C@]12CC3CC(Br)(C1)C[C@](C)(C3)C2 100004496 QUCXLVDIVQWYJR-BFUDSRACSA-N 243.188 4.130 0 40 BIAB Fc1ccc2c(c1)C=Cc1ccccc1S2 347336 FYQXZZSCLWPXFK-UHFFFAOYSA-N 228.291 4.461 0 40 BIAB Cc1ccc2nc(-c3cccs3)ccc2c1 1697176 WLVXMKSQUNNQIM-UHFFFAOYSA-N 225.316 4.272 0 40 BIAB CCC(=O)c1cc2c(c3c1CCCC3)CCCC2 5339509 LFXYAHIVCZZTOX-UHFFFAOYSA-N 242.362 4.037 0 40 BIAB CCC[C@H]1CCC[C@@]12CCc1ccccc1C2=O 1600815 YIJHUFFRQGRDNY-WMLDXEAASA-N 242.362 4.402 0 40 BIAB Cc1ccc(Cl)cc1NCCc1ccccc1 19738075 DVCBIDNEGLATHO-UHFFFAOYSA-N 245.753 4.303 0 40 BIAB Cc1cccc(C(=O)c2c(F)cccc2Cl)c1 95917172 ASKWZLDCTPCURI-UHFFFAOYSA-N 248.684 4.019 0 40 BIAB CC(C)(C)C1=C(C(C)(C)C)[C@@H]2C=CC=C[C@@H]1C2=O 101002579 HYPGPOXYESEFBC-RYUDHWBXSA-N 244.378 4.316 0 40 BIAB Cc1ccc(Oc2ccc(N)c(Cl)c2)cc1 228957578 OVGXKVKLMUAMTK-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB COc1ccccc1C1=CCCCCC1 1715779 NOVGSXWRXCMMMZ-UHFFFAOYSA-N 202.297 4.043 0 40 BIAB Cc1ccc(-c2ccc(Br)cc2)o1 39617620 YZZSMUMVAFOHPZ-UHFFFAOYSA-N 237.096 4.018 0 40 BIAB CCc1ccc(Oc2ccc(N)cc2Cl)cc1 14630097 KGAIMCPINNRCHS-UHFFFAOYSA-N 247.725 4.277 0 40 BIAB CC(C)CC(=O)c1ccc(OC(C)(C)C)cc1 82605984 XIPXZAWSQUYWQC-UHFFFAOYSA-N 234.339 4.093 0 40 BIAB CCc1ccc2[nH]c(-c3ccccc3)cc2c1 1518072 CTMJGKIBWKSOCV-UHFFFAOYSA-N 221.303 4.397 0 40 BIAB COc1cccc(NCC2CCCCCCC2)c1 199570989 ZEPCUJIFWGODOD-UHFFFAOYSA-N 247.382 4.468 0 40 BIAB Cc1ccc(C(=O)C2CCCC2)c(Cl)c1 235854959 DGTHDTHLNHJZIG-UHFFFAOYSA-N 222.715 4.021 0 40 BIAB CC(C)(C)C(=O)c1cccc(F)c1C(F)(F)F 575242614 ABTKKJNJORRLJI-UHFFFAOYSA-N 248.219 4.073 0 40 BIAB Cc1ccc(C(=O)CC(C)(C)C)cc1Cl 231983870 GWNWXVFHOWYNBQ-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Cc1ccc2ccccc2c1C(=O)c1ccccc1 2508007 FZDRTKCXVAUHJB-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB CCc1ccc2oc(-c3cccc(C)c3)nc2c1 62532458 UIJPMVAYPRJVNB-UHFFFAOYSA-N 237.302 4.366 0 40 BIAB Cc1ccc(N)c(Oc2cc(C)ccc2Cl)c1 14629725 HOAWVZLDZZSMOM-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB Cc1ccc(Cl)cc1NCc1ccc(F)cc1 21046668 BKBFFOLVACMYQV-UHFFFAOYSA-N 249.716 4.400 0 40 BIAB CC(C)c1ccc(-c2ccc(C=O)cc2)cc1 37995502 BODHEIQEYZEJHK-UHFFFAOYSA-N 224.303 4.290 0 40 BIAB CC[C@H](C)C(=O)c1ccc2ccccc2c1 82561403 HEMUHXVZXGLBLY-NSHDSACASA-N 212.292 4.069 0 40 BIAB CCC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100015546 QUUCNKWMKRZRGC-JYBOHDQNSA-N 243.188 4.130 0 40 BIAB CC[C@H](C)n1c(C=O)ccc1CC1CCCCC1 226023842 HBYNOQCZCNNBNT-ZDUSSCGKSA-N 247.382 4.394 0 40 BIAB CC[C@H](Nc1cccc(SC)c1)C(C)C 37188313 GVMQXTPBQONWSQ-ZDUSSCGKSA-N 223.385 4.255 0 40 BIAB CC(C)OC(=O)c1cccc2c(Cl)cccc12 40545751 JORVDGQROWUMHV-UHFFFAOYSA-N 248.709 4.058 0 40 BIAB CCC[C@H](C)C(=O)c1ccc(SC)cc1 144350810 HBLJXFWOBRYJMT-JTQLQIEISA-N 222.353 4.027 0 40 BIAB Cc1ccnc(Nc2ccc(C)cc2Cl)c1 228949294 VRHFNNUNAUDZIS-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CCCC/C=C\CCCCCCCCO 4528894 GSAAJQNJNPBBSX-WAYWQWQTSA-N 212.377 4.456 0 40 BIAB CCc1c(C)[nH]c2ccc(C)cc2c1=S 6519496 FJANDRQVMCBMTL-UHFFFAOYSA-N 217.337 4.077 0 40 BIAB c1ccc(OCc2cccc3ccccc23)cc1 7605130 KLMNNHJXPIJNGJ-UHFFFAOYSA-N 234.298 4.419 0 40 BIAB Cc1ccccc1-c1cc(-c2ccccc2C)[nH]n1 12357703 VLUUODWSPQPKIA-UHFFFAOYSA-N 248.329 4.361 0 40 BIAB Cc1cccc(C(=O)c2cccc3ccccc23)c1 34581359 QQOQOPICKRIWSV-UHFFFAOYSA-N 246.309 4.379 0 40 BIAB CC(C)CCNCc1cc(Cl)cc(Cl)c1 37423387 OQTPCFWSBRAFGR-UHFFFAOYSA-N 246.181 4.129 0 40 BIAB CCC(CC)C(=O)c1cc(F)cc(Cl)c1 382702432 PLPNDDAQVCMJFJ-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB Fc1ccccc1CNc1ccccc1Cl 19942744 FVGVXJQHOKMSMK-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB Clc1ncc(CSc2ccccc2)s1 1393651 HLBCBFMFCQTTPV-UHFFFAOYSA-N 241.768 4.089 0 40 BIAB CN(C)c1ccccc1C1=CCCCCC1 1715778 IYMPQJOSDNWSOP-UHFFFAOYSA-N 215.340 4.100 0 40 BIAB C[C@@H]1CC[C@](C)(C(=O)c2ccccc2)C1(C)C 3845926 LJOUNTJHVBFYHE-MLGOLLRUSA-N 230.351 4.332 0 40 BIAB biogenic C[C@H](NC/C=C/c1ccccc1)c1ccccc1 4346202 NDGYDBMQLKJWKE-SHQCLWGWSA-N 237.346 4.051 0 40 BIAB C/C=C/C(=O)O[C@H](C)CC[C@H](CC)CCCC 4410440 SCEAGJUTZZUFLO-VAIDBEGPSA-N 240.387 4.491 0 40 BIAB CCCC[C@@H](C)Oc1nc2ccccc2s1 5591018 JFQIAUZUDUNEHG-SNVBAGLBSA-N 235.352 4.254 0 40 BIAB Cc1ccc(Oc2ccc(N)cc2Cl)cc1 8730341 DDTQHROTTBWWTI-UHFFFAOYSA-N 233.698 4.023 0 40 BIAB in-vitro CC[C@H](C(=O)c1ccccc1C)c1ccccc1 164126781 HXULKIJASIZJHS-HNNXBMFYSA-N 238.330 4.372 0 40 BIAB CC[C@@H](C)N[C@@H](C)c1ccc(OCC(C)C)cc1 19981938 KUWSXZQQNOMBGA-KGLIPLIRSA-N 249.398 4.171 0 40 BIAB Cc1cccc2c(Cl)c3c(nc12)CCCC3 42403688 ZTLGFHXSSXULPP-UHFFFAOYSA-N 231.726 4.075 0 40 BIAB Cc1ccccc1C(=O)[C@H]1CCC[C@@H](C)C1 44979749 YVACPWCVELGCKB-YPMHNXCESA-N 216.324 4.004 0 40 BIAB in-vitro F[C@@H](c1ccccc1)[C@H](F)c1ccccc1 80352181 GQOQTUOLCZOXSN-OKILXGFUSA-N 218.246 4.408 0 40 BIAB CCCCCOc1cc(SC)cc(F)c1F 95732881 BHSYVNKDUUJSPZ-UHFFFAOYSA-N 246.322 4.256 0 40 BIAB CCCCC(=O)c1cccc(C)c1Cl 167950010 GZXFALQNHNLARF-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CCCCC(=O)c1ccc(C)cc1Cl 232914561 FFOHDEWOUHTDCT-UHFFFAOYSA-N 210.704 4.021 0 40 BIAB CCCNc1ccc(Oc2ccccc2)cc1 19990203 NNJYGZDTXMYPNO-UHFFFAOYSA-N 227.307 4.301 0 40 BIAB CCc1cc(Oc2ccccc2)ccc1F 96171912 IIBRNQWQNYXJHN-UHFFFAOYSA-N 216.255 4.180 0 40 BIAB Fc1ccc(-c2ccc3ccccc3n2)cc1 90777 KYNDIMNIIXRFAJ-UHFFFAOYSA-N 223.250 4.041 0 40 BIAB CCCCCCNCc1ccc(C(C)C)cc1 1998621 WTZWMWVWLKKOOX-UHFFFAOYSA-N 233.399 4.480 0 40 BIAB CCC(CC)N[C@@H](C)c1ccccc1Cl 19883846 OBVDJDYBTAYTME-JTQLQIEISA-N 225.763 4.179 0 40 BIAB CC(C)[C@@H](C)NCc1ccc(Cl)cc1Cl 20306211 ULWXAPWNOKBCDI-SECBINFHSA-N 246.181 4.128 0 40 BIAB CCCCS[C@@](C)(CC(=O)C1CC1)C1CC1 40166284 ICKHTZCUBFLNDT-AWEZNQCLSA-N 240.412 4.058 0 40 BIAB Cc1ccc(Cc2nc3ccc(C)cc3o2)cc1 199803365 YLSDYKNVTFHAOB-UHFFFAOYSA-N 237.302 4.035 0 40 BIAB CCCCSc1ccccc1SC 95739529 BXGHVQMKKGEGJV-UHFFFAOYSA-N 212.383 4.301 0 40 BIAB CCCCN[C@H](C)c1cccc(O[C@@H](C)CC)c1 225163865 WWGPCOQYEKHXCG-UONOGXRCSA-N 249.398 4.315 0 40 BIAB CC(=O)O[C@H](C)C(CC=C(C)C)CC=C(C)C 2099627 AYRLXIFWRSBIRI-CYBMUJFWSA-N 238.371 4.267 0 40 BIAB biogenic Cc1cc(C)cc(NCc2ccccc2F)c1 19953050 AQHRPCZUOIYUJC-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB Cc1ccc(-c2cc3ccccc3o2)cc1 32297398 DDOIJGSPRXCDLW-UHFFFAOYSA-N 208.260 4.408 0 40 BIAB CCCC(CCC)C(=O)c1ccc(OC)cc1 211778386 ZVZYTAKWFKYRDC-UHFFFAOYSA-N 234.339 4.094 0 40 BIAB Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1 478665 LTGNYHGEFNFIBD-UHFFFAOYSA-N 235.286 4.317 0 40 BIAB c1ccc2c(-c3nc4ccccc4[nH]3)cccc2c1 970106 PAOHHYDZFURJKA-UHFFFAOYSA-N 244.297 4.383 0 40 BIAB Fc1cccc(-c2nc3ccc(F)cc3s2)c1 45920084 ILOALIQAYJCTCY-UHFFFAOYSA-N 247.269 4.242 0 40 BIAB CCCCCCC(=O)c1ccccc1CC 95916909 WSNFHQHVLIMPDF-UHFFFAOYSA-N 218.340 4.402 0 40 BIAB Cc1ccc(Cl)cc1NCc1ccccc1 8728715 QYSCIEUYCPKLLT-UHFFFAOYSA-N 231.726 4.261 0 40 BIAB CC(C)c1ccccc1NCc1ccco1 19907199 ZQRBILXEYCDDRF-UHFFFAOYSA-N 215.296 4.015 0 40 BIAB CCc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 95094760 LAECQFSVGITUIM-UHFFFAOYSA-N 248.329 4.306 0 40 BIAB CCCCCn1c(CCC)nc2ccccc21 6564486 WPHFGOPQFDYMDB-UHFFFAOYSA-N 230.355 4.179 0 40 BIAB CC(C)C[C@H](C)Nc1ccc2[nH]ccc2c1 20132450 DCFMXSPWJPISNJ-NSHDSACASA-N 216.328 4.014 0 40 BIAB in-vitro CCCC[C@@H](CC)C(=O)c1ccnc(Cl)c1 43210644 IETJMRHUVWBNTJ-SNVBAGLBSA-N 239.746 4.134 0 40 BIAB Cc1ccc2[nH]c(-c3ccccc3)c(C)c2c1 4615937 ORDWCOIEZBYYQZ-UHFFFAOYSA-N 221.303 4.452 0 40 BIAB CC[C@@H](c1ccccc1)N1CCCCCC1 95957099 QVLRPASXKMKQHB-HNNXBMFYSA-N 217.356 4.014 0 40 BIAB Cc1c(Cl)cccc1NC[C@H]1CC[C@H]1C 256052868 OZERIEQKELDJTM-MWLCHTKSSA-N 223.747 4.106 0 40 BIAB O=C(c1ccc(C(F)(F)F)cc1)C1CCCC1 2514377 JOWBRWPITZSVFZ-UHFFFAOYSA-N 242.240 4.078 0 40 BIAB CCCCC[C@@H](CC)c1ccccc1O 5513265 WBQRXJLVMAWCMN-GFCCVEGCSA-N 206.329 4.466 0 40 BIAB O=Cc1ccccc1-c1cccc2ccccc12 34444922 STJQFERWDGKJOK-UHFFFAOYSA-N 232.282 4.319 0 40 BIAB in-vitro CC1=C[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 101049186 BYUGMMVWPCHDPA-BQBZGAKWSA-N 242.215 4.164 0 40 BIAB CC(=O)c1ccc(O[C@H](C)c2ccccc2)cc1 19871302 OYPWLCWDEWZANV-CYBMUJFWSA-N 240.302 4.029 0 40 BIAB Cc1ccc(C)c([C@H](O)c2ccccc2Cl)c1 48453700 NYYKGLXTYCNILZ-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB CC1(C)N=NC(C)(C)C1=C1C(C)(C)N=NC1(C)C 3852265 KJNFTKUBJOGSLE-UHFFFAOYSA-N 248.374 4.329 0 40 BIAB biogenic CCCc1[nH]c2ccc(Cl)cc2c1CC 37625203 MCQYJSDPIUDIJF-UHFFFAOYSA-N 221.731 4.336 0 40 BIAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](c1ccccc1O)C2 100473326 XBIZMMUVXBULNU-RBOXIYTFSA-N 230.351 4.322 0 40 BIAB biogenic Cc1cc(Oc2ccc(Cl)c(C)c2)ccc1N 14630860 BRZFEGUASMTPKB-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCCCCCC(=O)c1ccc(C)c(F)c1 53765754 SFBOBQBXNCRHHC-UHFFFAOYSA-N 222.303 4.287 0 40 BIAB CC1=C[C@@H](c2ccccc2)c2ccccc21 68568793 IDMJMCFZGJWXOE-INIZCTEOSA-N 206.288 4.235 0 40 BIAB CCCCC1(CC)COC(C)(CCC)OC1 1566569 LEHBTNZVURGGBF-UHFFFAOYSA-N 228.376 4.136 0 40 BIAB Cc1cc2cccc(C(F)(F)F)c2nc1Cl 19721854 ZHHRJCHOTKCNCO-UHFFFAOYSA-N 245.631 4.215 0 40 BIAB CC[C@@H](C)[C@H](C)Nc1cccc(SC)c1 21796631 UTEWWPYTTMHTSN-MNOVXSKESA-N 223.385 4.255 0 40 BIAB CCCCCOc1ccc(C(C)=O)cc1Cl 61695782 VWVTUXUCBDVKKW-UHFFFAOYSA-N 240.730 4.112 0 40 BIAB CC1=C2[C@H]3[C@H](CC[C@@H](C)[C@H]2CC1)C3(C)C 100200309 SPCXZDDGSGTVAW-SGESHTKJSA-N 204.357 4.415 0 40 BIAB endogenous,in-man Cc1ccc([C@@H](O)c2ccccc2Cl)c(C)c1 1654259 BOCMLVZHYOGLRN-OAHLLOKOSA-N 246.737 4.039 0 40 BIAB O=C(C=Cc1ccc(Cl)cc1)c1ccccc1 4403727 ABGIIXRNMHUKII-UHFFFAOYSA-N 242.705 4.236 0 40 BIAB biogenic FC(F)=C(c1ccccc1)c1cccs1 26897486 LIYXLGSLXKKYFR-UHFFFAOYSA-N 222.259 4.404 0 40 BIAB Clc1ccc(Cl)c2sccc12 37594149 JNIOIHBMZGPVRZ-UHFFFAOYSA-N 203.093 4.208 0 40 BIAB CCCCCSc1ccccc1C(C)=O 95739452 KVNGIITZGPOZAS-UHFFFAOYSA-N 222.353 4.172 0 40 BIAB CCC(C)(C)C(=O)c1cc(C)ccc1Cl 307155233 DRZMMFPMIQYTPW-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB Cc1cc(Nc2ccccc2)c2ccccc2n1 6645858 BCRJMTYTLWCQKO-UHFFFAOYSA-N 234.302 4.287 0 40 BIAB Cc1ccc(Oc2ccc(Cl)cc2N)cc1C 14629395 HAPYNLVJSKJMPW-UHFFFAOYSA-N 247.725 4.331 0 40 BIAB CCCCC/C=C/C(F)(F)C(F)(F)F 98210408 XCLGGUGYHZTBNB-VOTSOKGWSA-N 216.193 4.321 0 40 BIAB CC[C@H](C(=O)c1cccc(F)c1)c1ccccc1 164093082 RHHSPGNZPFEGNE-HNNXBMFYSA-N 242.293 4.202 0 40 BIAB Brc1cc(-c2ccccc2)cs1 480727 WLWHJGGGVGSHGM-UHFFFAOYSA-N 239.137 4.178 0 40 BIAB c1ccc2cc(-c3nc4ncccc4o3)ccc2c1 73639199 LFNGEXYNTZLTMS-UHFFFAOYSA-N 246.269 4.043 0 40 BIAB CC[C@H](C)N(C)c1ccc(N(C)[C@H](C)CC)cc1 104379647 BJLNXEQCTFMBTH-OKILXGFUSA-N 248.414 4.156 0 40 BIAB FC(F)(F)c1ccc(C2CC2)c(Cl)c1 238587902 LOELNDKNAPDBLY-UHFFFAOYSA-N 220.621 4.236 0 40 BIAB CC[C@@H](C)C(=O)c1ccccc1C(C)C 379890774 ADPKKEPNPRLUIQ-LLVKDONJSA-N 204.313 4.039 0 40 BIAB Cc1ccc(CCC(=O)C2CCCCC2)cc1 2516439 IFMXDJMFWRGPGZ-UHFFFAOYSA-N 230.351 4.077 0 40 BIAB CCC(CC)C(=O)Nc1ccc2ccccc2c1 3093905 VQZIMQRXPXMTBS-UHFFFAOYSA-N 241.334 4.215 0 40 BIAB Clc1cccc2oc3ccccc3c12 5935067 WRSMJZYBNIAAEE-UHFFFAOYSA-N 202.640 4.239 0 40 BIAB Cc1cccc(C(=O)c2ccc(C(C)C)cc2)c1 11631561 DKUNPFLBGINSRN-UHFFFAOYSA-N 238.330 4.349 0 40 BIAB Clc1cc(Br)cc2ccccc12 71256878 JVPDAEVSXKYYAS-UHFFFAOYSA-N 241.515 4.256 0 40 BIAB CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@H]3C 83920996 IRAQOCYXUMOFCW-COMQUAJESA-N 204.357 4.415 0 40 BIAB in-vitro C/C=C/C(=O)c1ccc(C(F)(F)F)cc1Cl 390492748 ASVFZSOINZSLQL-NSCUHMNNSA-N 248.631 4.118 0 40 BIAB CC/C(=C\c1ccc(C(C)(C)C)cc1)[N+](=O)[O-] 17284712 KPHAISJWZZJSQV-JLHYYAGUSA-N 233.311 4.012 0 40 BIAB CCCCC(=O)c1ccc(CCC)cc1 36157618 VNSZSRTXTOOBKJ-UHFFFAOYSA-N 204.313 4.012 0 40 BIAB C[C@@H](CC(=O)c1cccc(F)c1)CC(C)(C)C 164095075 PTSBMXOUOXZNIA-NSHDSACASA-N 236.330 4.471 0 40 BIAB c1ccc(C[C@H]2C[C@@H]2c2ccccc2)cc1 1709879 ARBKNNZVMINNDZ-JKSUJKDBSA-N 208.304 4.033 0 40 BIAB CCCC(CCC)Oc1ccc(N)cc1Cl 8730328 JYZPOLDHGRSXPW-UHFFFAOYSA-N 241.762 4.270 0 40 BIAB Cc1cc(N)ccc1Oc1ccccc1C(C)C 14630506 KQNMOTXZUZHXMQ-UHFFFAOYSA-N 241.334 4.493 0 40 BIAB Fc1ccc(NCc2ccccc2Cl)cc1 19941951 DYLHNBFNWGXIQQ-UHFFFAOYSA-N 235.689 4.091 0 40 BIAB Fc1ccc(-c2nc3ccccc3o2)cc1Cl 57351566 PEHBATMEVSPHSK-UHFFFAOYSA-N 247.656 4.287 0 40 BIAB Cc1cc(NC(C)C)ncc1SC(C)(C)C 72223017 BBXJFAJPRDRGKS-UHFFFAOYSA-N 238.400 4.101 0 40 BIAB Fc1ccccc1Nc1ccccc1Cl 1682862 BNIAQPIFKFDNOD-UHFFFAOYSA-N 221.662 4.223 0 40 BIAB CCCCCNc1nc(-c2ccccc2)cs1 3440513 WAYVWYUXTGEBNF-UHFFFAOYSA-N 246.379 4.412 0 40 BIAB CCCCN(CC)Cc1cccc2ccccc12 4695100 ZHNYVQPVNHESHP-UHFFFAOYSA-N 241.378 4.462 0 40 BIAB CCC(CC)C(=O)c1ccc(Cl)cc1C 232843614 JUGRXSUIPYQIMR-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB c1ccc2c(c1)-c1ccccc1C2N1CCCCC1 1724463 XYGGSRUVUSWAPK-UHFFFAOYSA-N 249.357 4.242 0 40 BIAB CCCN[C@@H](C)c1cc(Cl)ccc1Cl 19807393 GYMCJVVQNGYUPB-QMMMGPOBSA-N 232.154 4.054 0 40 BIAB CC[C@H](C)C(=O)c1ccc(OC(C)(C)C)cc1 204900522 PHBLORRGHPCJOJ-NSHDSACASA-N 234.339 4.093 0 40 BIAB CCC(CC)C(=O)c1cc(C)ccc1Cl 308795550 GUTZAQGDXHFVFJ-UHFFFAOYSA-N 224.731 4.267 0 40 BIAB CCCc1c(C)nc2c(C)cccc2c1Cl 290729 HHSLVBDBYQICDV-UHFFFAOYSA-N 233.742 4.458 0 40 BIAB CCCCCOC(=O)c1cccc2ccccc12 1689273 VPDHCZFQSHXEPN-UHFFFAOYSA-N 242.318 4.187 0 40 BIAB c1ccc2c(NC3CCCCCC3)nsc2c1 10276784 VNYDPVBNEQOYOR-UHFFFAOYSA-N 246.379 4.431 0 40 BIAB CC(C)CN1CCCC[C@@H]1c1ccc(F)cc1 72221850 ADLZENUUNMHKFE-OAHLLOKOSA-N 235.346 4.009 0 40 BIAB CCCCCC[C@H](C)OC(=O)c1ccccc1 1684896 WARXKCSTKHDFFE-ZDUSSCGKSA-N 234.339 4.202 0 40 BIAB biogenic C[C@@H]1CC[C@@H]2[C@@H](C1)Nc1ccccc1C2(C)C 4729044 PIGHVUCWIPFICY-UXIGCNINSA-N 229.367 4.195 0 40 BIAB CCSc1cc(C)c(Cl)c(C)c1 95729729 FHOHPPXSNQDFDT-UHFFFAOYSA-N 200.734 4.069 0 40 BIAB CCCCCCOCc1cc(F)ccc1S 95738855 AFMIAIWGLUQKDM-UHFFFAOYSA-N 242.359 4.211 0 40 BIAB Cc1ccnc(Nc2c(C)cccc2Cl)c1 228952816 DAHTWAXXSYCZBL-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CCC[C@H](C)C(=O)c1cccc(Cl)c1C 233326720 LFKUZQMVABTWEZ-VIFPVBQESA-N 224.731 4.267 0 40 BIAB CC[C@H](C)C(=O)Nc1ccc([C@@H](C)CC)cc1 373258 WEUXNLLTQIMZKE-RYUDHWBXSA-N 233.355 4.185 0 40 BIAB CC(=O)c1cc2c(cc1C)[C@H](C)CCC2(C)C 8612714 YLPKSUJWHRYFGX-SNVBAGLBSA-N 230.351 4.373 0 40 BIAB FC(F)(F)c1ccccc1NC1CCCCC1 22153528 ZLBNUURWCCACFK-UHFFFAOYSA-N 243.272 4.450 0 40 BIAB CC(C)CCCCCC(=O)c1ccc(O)cc1 1585104 DXNLTLLCJDZPSG-UHFFFAOYSA-N 234.339 4.181 0 40 BIAB O=C1c2cc(Cl)ccc2-c2c(Cl)cccc21 1592335 QQYLZHHHVHNCKA-UHFFFAOYSA-N 249.096 4.205 0 40 BIAB in-vitro O=C(CCc1ccccc1Cl)c1ccccc1 36683698 MGZQKFWHPLAJHS-UHFFFAOYSA-N 244.721 4.156 0 40 BIAB Cc1cc(Cl)ccc1NC[C@@H]1CC[C@@H]1C 256050724 GFZPHJUYKOIYKO-ONGXEEELSA-N 223.747 4.106 0 40 BIAB C[C@@H]1CC2(CCCC2)Nc2ccc(F)cc21 209292 IFQKGVHXRFEMTP-SNVBAGLBSA-N 219.303 4.058 0 40 BIAB CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)OCC[C@H]21 1043940 YPZUZOLGGMJZJO-LUYZLQTOSA-N 236.399 4.408 0 40 BIAB in-man C/C=C1\CCCCN(Cc2ccccc2)CCC1 1720363 WPKSKDIAJLAAMQ-APQPDGGLSA-N 243.394 4.399 0 40 BIAB CC[C@H](C)C(=O)c1c(C)c(C)c(C)c(C)c1C 34976469 CICFGQSTKOPQGR-VIFPVBQESA-N 232.367 4.458 0 40 BIAB CC(C)CC(C)(C)[C@@](C)(O)c1cccc(F)c1 158093 WVHFVFPSAPKFIM-HNNXBMFYSA-N 238.346 4.106 0 40 BIAB CC(C)(C)CC(=O)c1ccc(Cl)cc1F 2514164 HLBWXGPGWNWOKL-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CCCC[C@H](CC)C(=O)c1cc(C)ccc1O 5421116 HKZGAZISYMZEHZ-LBPRGKRZSA-N 234.339 4.100 0 40 BIAB Cc1ccsc1CNC(C)(C)CC(C)(C)C 7520729 DUSDAKHWWGUVHS-UHFFFAOYSA-N 239.428 4.361 0 40 BIAB CC[C@@H](C)C(=O)c1ccc(F)c2ccccc12 70372661 IBRVVMBFDXRFLO-SNVBAGLBSA-N 230.282 4.208 0 40 BIAB CC[C@H](C)C(=O)c1cccc2ccccc12 70650521 FYDBDMBLJKKIKJ-NSHDSACASA-N 212.292 4.069 0 40 BIAB CCCCN[C@@H](C)c1cccc(O[C@H](C)CC)c1 225163903 WWGPCOQYEKHXCG-KGLIPLIRSA-N 249.398 4.315 0 40 BIAB C[C@H](NCc1ccc(Cl)cc1)c1ccccc1 251195 OQLCAYPQNQXBKW-LBPRGKRZSA-N 245.753 4.191 0 40 BIAB COc1ccc2c(c1)C=Cc1ccccc1S2 347331 LBIWOXUIEQZZAZ-UHFFFAOYSA-N 240.327 4.330 0 40 BIAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](Nc1ccccc1)C2 2291810 GQQDHADMSIWBFT-DUVNUKRYSA-N 229.367 4.313 0 40 BIAB CCCCCCn1c(CC)nc2ccccc21 6564473 KBXRLVWGXGYLAA-UHFFFAOYSA-N 230.355 4.179 0 40 BIAB Oc1cccc2cccc(-c3ccccc3)c12 34723355 LUPPOYMDNZEHKT-UHFFFAOYSA-N 220.271 4.212 0 40 BIAB CSC(=N)N(c1ccccc1)c1ccccc1 137978398 HOBNKMICZGYSBW-UHFFFAOYSA-N 242.347 4.122 0 40 BIAB CCCCOC(=O)CCCCCC(C)(C)C 140275685 UMLINEOZDZDNPN-UHFFFAOYSA-N 228.376 4.326 0 40 BIAB CCCCc1ccc(NC(=O)[C@H](C)CC)cc1 2065086 SKQZJRQMKZPVSO-GFCCVEGCSA-N 233.355 4.014 0 40 BIAB CCCCCNCc1ccc(C(C)C)cc1 7261303 YVNAKUARJPZGDC-UHFFFAOYSA-N 219.372 4.090 0 40 BIAB CC(C)CC(=O)c1ccc(C(C)C)cc1 32010343 VLKAKEJEKNMMKV-UHFFFAOYSA-N 204.313 4.039 0 40 BIAB c1ccc(Nc2cc(-c3ccccc3)on2)cc1 367595 OGZZUGMALBWLFS-UHFFFAOYSA-N 236.274 4.085 0 40 BIAB CCCCCC[C@@H](C)OC(=O)c1ccccc1 2043540 WARXKCSTKHDFFE-CYBMUJFWSA-N 234.339 4.202 0 40 BIAB biogenic CSc1nc2ccccc2c(C(C)C)c1C 5394147 LHQUKFHCEXNSQD-UHFFFAOYSA-N 231.364 4.389 0 40 BIAB CCCCC[C@H](C)NCc1sccc1C 6651017 DSACYTXUPCJUEN-LBPRGKRZSA-N 225.401 4.115 0 40 BIAB Cc1ccc(C(=O)c2ccccc2Cl)cc1C 36944786 MHSUZDCWVXTKIE-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB CCCCCCC(=O)c1ccc(F)c(F)c1 53764249 INRBJQAWKBMNEZ-UHFFFAOYSA-N 226.266 4.118 0 40 BIAB Cc1cccc(C(=O)c2cc(Cl)ccc2C)c1 95916551 VIGNNPLCKJLBKO-UHFFFAOYSA-N 244.721 4.188 0 40 BIAB Cc1ccnc(Nc2cc(Cl)ccc2C)c1 199720682 WSNFCSZQGDSXHC-UHFFFAOYSA-N 232.714 4.095 0 40 BIAB CC(C)c1ccc(Cc2ccc(O)cc2)cc1 1681428 OOCPZPVFLUTEBN-UHFFFAOYSA-N 226.319 4.106 0 40 BIAB CC/C(=C\c1cccc(OC)c1)c1ccncc1 4691862 FTSSJVKQVIXQEW-SDNWHVSQSA-N 239.318 4.041 0 40 BIAB C[C@@H](Nc1cccc(F)c1)c1cccs1 19920717 HKSRQZGKQKMXAH-SECBINFHSA-N 221.300 4.060 0 40 BIAB Cc1ccc([C@@H](O)c2cccc3ccccc23)cc1 34083809 LORGQLQYAZLTMF-GOSISDBHSA-N 248.325 4.230 0 40 BIAB Cc1ccc(-c2nc3ccc(C)cc3[nH]2)c(C)c1 41066107 IKRLEYUTTLXWRG-UHFFFAOYSA-N 236.318 4.155 0 40 BIAB CC[C@@H](C)N[C@H](C)c1ccccc1OCC(C)C 225160235 BAUDCTWFOULCNY-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB Cc1ccc(NC2=NC(C)(C)C[C@H](C)S2)cc1 1096832 KYRNRMWKAZNPHL-NSHDSACASA-N 248.395 4.067 0 40 BIAB CC(C)c1ccc(NC(=O)CC2CCCC2)cc1 17154590 UECXVSQAWFCXSA-UHFFFAOYSA-N 245.366 4.329 0 40 BIAB Fc1ccc(C2=Cc3ccccc3NC=C2)cc1 20533655 OKAZJIMTDYEQMK-UHFFFAOYSA-N 237.277 4.306 0 40 BIAB CN(c1ccccc1)c1nc2ccccc2s1 59022946 HRLSYBFLKHAZBG-UHFFFAOYSA-N 240.331 4.064 0 40 BIAB Fc1c(Cl)cccc1OCc1ccccc1 84847482 SNZLTQDVJVQIBN-UHFFFAOYSA-N 236.673 4.058 0 40 BIAB CCc1cc(C(=O)[C@H](C)CC)ccc1Cl 394690506 NNKFPYPXUFKSQQ-SECBINFHSA-N 224.731 4.131 0 40 BIAB Fc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 104007 QHVWXKKGLRPBBC-UHFFFAOYSA-N 247.656 4.287 0 40 BIAB Fc1ccccc1Nc1nc2ccccc2s1 20303607 BDMNPDKKYKQYFD-UHFFFAOYSA-N 244.294 4.179 0 40 BIAB c1coc(CNc2ccc3ccccc3c2)c1 36951926 OQWJGBIZDAKOOA-UHFFFAOYSA-N 223.275 4.045 0 40 BIAB CC[C@@H](Cl)C(=O)c1cc(C)c(Cl)c(C)c1 382711567 ZBVNNVFTKJSPDE-SNVBAGLBSA-N 245.149 4.157 0 40 BIAB c1ccc(-c2cccnc2-c2ccccc2)cc1 13282580 WKAXDAMWMOBXMP-UHFFFAOYSA-N 231.298 4.416 0 40 BIAB CC[C@@H](C)N[C@H](C)c1ccc(OCC(C)C)cc1 19981947 KUWSXZQQNOMBGA-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB Nc1ccccc1-c1ccc2ccccc2c1 38069049 LHFDZIZVQQOQPR-UHFFFAOYSA-N 219.287 4.089 0 40 BIAB CCCCOc1c(C)cc(SC)cc1C 95740096 QAJZQZQCNHYAPK-UHFFFAOYSA-N 224.369 4.204 0 40 BIAB CCCN1c2ccc(C=O)cc2[C@@H](C)CC1(C)C 113801306 KWBDTUGXLGHDLB-LBPRGKRZSA-N 245.366 4.001 0 40 BIAB Cc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 513957 YYLKUPJJPUHTSI-UHFFFAOYSA-N 242.709 4.192 0 40 BIAB CCCCC[C@@H](CCC)COC(=O)C(C)C 1652184 IGZVCPHKPFWBBP-CYBMUJFWSA-N 228.376 4.182 0 40 BIAB Cc1ccc(C)c(Nc2ccccc2C)c1 91363891 QRKANGGXBGDSBC-UHFFFAOYSA-N 211.308 4.355 0 40 BIAB Cc1ccc2ccccc2c1[C@H](O)c1ccccc1 149967436 JECPBKTYUCQQRC-GOSISDBHSA-N 248.325 4.230 0 40 BIAB CC(C)Sc1cccc2ccccc12 101249206 VBTHYYOSIYAEPN-UHFFFAOYSA-N 202.322 4.340 0 40 BIAB COc1cc2scc(Cl)c2c(C)c1C 228951024 SGMVTZIJJMEOFE-UHFFFAOYSA-N 226.728 4.180 0 40 BIAB CCCC[C@@H](CC)OC(=O)c1ccccc1C 2043311 KTSONXCVSPUHDX-CYBMUJFWSA-N 234.339 4.121 0 40 BIAB CCCCc1ccc([C@H](N)c2cccs2)cc1 4207409 IGBPAJWKBSRXCL-HNNXBMFYSA-N 245.391 4.139 0 40 BIAB CC(C)[C@H](C)NCc1cc(Cl)cc(Cl)c1 37423816 NNUMXYLWBIORQN-VIFPVBQESA-N 246.181 4.128 0 40 BIAB CC(C)CO[C@@H](c1ccc(S)cc1)C(C)C 72220257 CFJJQWCUTDQYFL-CQSZACIVSA-N 238.396 4.345 0 40 BIAB Clc1cc(Cl)cc(-c2ccccn2)c1 95728162 IEGUMUFTRBXVTG-UHFFFAOYSA-N 224.090 4.055 0 40 BIAB CC(C)C(C(C)C)[S@](=N)c1ccccc1 585145538 CFSBVIZGJJTRQQ-OAHLLOKOSA-N 223.385 4.107 0 40 BIAB Cc1cc(-c2ccccc2)nc2ccccc12 1675598 LPDYVLMKILCHDE-UHFFFAOYSA-N 219.287 4.210 0 40 BIAB CC(C)[C@H]1CC[C@@H](C)[C@@H](Cc2ccccc2)C1=O 3846065 ZUEWPKYPDLURNO-FVQBIDKESA-N 244.378 4.117 0 40 BIAB O=C(c1ccccc1)[C@H]1CCC=C1c1ccccc1 4403782 MLJGTOVDVQNNRY-KRWDZBQOSA-N 248.325 4.363 0 40 BIAB CSc1ccc(SC(C)(C)C)c(C)n1 72224085 TVZWIJOKUGZWAT-UHFFFAOYSA-N 227.398 4.003 0 40 BIAB COc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1 164054253 VLRZNXSVTDPZCG-LBPRGKRZSA-N 248.366 4.340 0 40 BIAB Cc1cccc(C)c1NCc1ccccc1F 19738039 RRANXVUFSFDXHB-UHFFFAOYSA-N 229.298 4.055 0 40 BIAB CCOc1ccccc1CNc1ccc(C)cc1 19964369 LZEVQIHSXMWOSX-UHFFFAOYSA-N 241.334 4.006 0 40 BIAB Clc1nc2cc(-c3ccccc3)ccc2o1 33420158 BNXILSHVRIETJN-UHFFFAOYSA-N 229.666 4.148 0 40 BIAB CC[C@@H](C)N[C@H](C)c1cccc(OCC(C)C)c1 225165772 ZGUFLFKKDYJOLA-ZIAGYGMSSA-N 249.398 4.171 0 40 BIAB CC(=O)c1ccccc1-c1ccc(Cl)cc1 16947931 JMXLTGKPGGITEG-UHFFFAOYSA-N 230.694 4.210 0 40 BIAB Cc1cc(C)c(NCc2ccccc2)c(C)c1 19737713 JMUDYTLZQVUDLG-UHFFFAOYSA-N 225.335 4.224 0 40 BIAB CC[C@H](C)Oc1ccc([C@@H](C)N[C@H](C)CC)cc1 225169394 FTOHQJDYBGJLKN-HZSPNIEDSA-N 249.398 4.313 0 40 BIAB Cc1ccc2c3c(c(=S)[nH]c2c1)CCCC3 13535030 RDWMQQDKACUTSB-UHFFFAOYSA-N 229.348 4.085 0 40 BIAB Cc1ccc([C@H](O)c2ccccc2Cl)c(C)c1 17379643 BOCMLVZHYOGLRN-HNNXBMFYSA-N 246.737 4.039 0 40 BIAB CCCC(=O)c1c(C)c(C)c(C)c(C)c1C 36940150 YWRGQDXYEUHLMF-UHFFFAOYSA-N 218.340 4.212 0 40 BIAB Fc1cc(Cl)cc(-c2ccc(S)cc2)c1 95738978 POSMBKKVDMOCSA-UHFFFAOYSA-N 238.714 4.435 0 40 BIAB CC(C)Oc1ccc(/C=C/c2ccccc2)nc1 256054266 VQHQVRDBWGPRTN-CMDGGOBGSA-N 239.318 4.039 0 40 BIAB COc1cccc(C2=CCCCCC2)c1 1715780 VJFHEIQJVAKIKP-UHFFFAOYSA-N 202.297 4.043 0 40 BIAB C[C@H](c1ccc(Cl)cc1)C(F)(F)F 72265649 BIEMRWJSSKSJEW-ZCFIWIBFSA-N 208.610 4.006 0 40 BIAB CCC(CC)C(=O)c1ccc(Cl)cc1F 87169240 UFLZOYNDOZNLTF-UHFFFAOYSA-N 228.694 4.098 0 40 BIAB CC(C)CN[C@H](C)c1ccccc1OCC(C)C 225159435 XZUZMQOBMSKQOX-CQSZACIVSA-N 249.398 4.028 0 40 BIAB Cc1ccc(C2=NN=C3CCCC[C@@H]3CC2)cc1 540739 FWSLTJIVGMNYCV-CYBMUJFWSA-N 240.350 4.124 0 40 BIAB CCCCC(=O)OCC[C@H](C)CCC=C(C)C 1850792 PFOJEJPZUVQHEH-CQSZACIVSA-N 240.387 4.492 0 40 BIAB endogenous,in-man COc1ccccc1N[C@H](C)c1ccc(F)cc1 19901903 LVSHCBJXSMBUIN-LLVKDONJSA-N 245.297 4.007 0 40 BIAB CCCC[C@H](CC)C(=O)c1ccc2c(c1)CCO2 37358637 FOUVRJHHMBRXSF-LBPRGKRZSA-N 246.350 4.021 0 40 BIAB CC1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@H]12 104280281 GYHRZNBLOQTVRQ-VRKREXBASA-N 240.350 4.172 0 40 BIAB CCCC(CCC)C(=O)c1cccs1 132901195 QTKIMTBSFQTKFO-UHFFFAOYSA-N 210.342 4.147 0 40 BIAB CCCC[C@H](CC)C(=O)c1cccc(F)c1 167778127 NMNKCCGVOCHLDW-NSHDSACASA-N 222.303 4.225 0 40 BIAB FC(F)c1cc(Cl)nc2ccc(Cl)cc12 225758601 BIHNOCVBQYKKLG-UHFFFAOYSA-N 248.059 4.479 0 40 BIAB