smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(C=O)c1ccc(Cl)cc1 166661 AJNZQFLAIQZRTJ-UHFFFAOYSA-N 183.638 2.323 0 40 AEAB C[C@H]1C[C@H](C)OC(c2ccco2)O1 1693609 ARWKUHMKSAPOHT-YUMQZZPRSA-N 182.219 2.492 0 40 AEAB CCCc1cccc(N)c1 2041348 IPWGAPCYYMTTLT-UHFFFAOYSA-N 135.210 2.221 0 40 AEAB CC(=O)[C@H]1C[C@@H]2C=C[C@H]1CC2 4964163 QPPGEPODNBLBTG-KXUCPTDWSA-N 150.221 2.178 0 40 AEAB ONc1cccc2cccc(NO)c12 6222178 YGVBOSKBWAMEBP-UHFFFAOYSA-N 190.202 2.442 0 40 AEAB C[C@@H]1CCC[C@@H](N(C)CCN(C)C)C1 19636771 ZAVFRUYUJHWKFT-VXGBXAGGSA-N 198.354 2.059 0 40 AEAB Cc1coc2ccc(O)cc12 34085856 CFWUXOWTWHWMSB-UHFFFAOYSA-N 148.161 2.447 0 40 AEAB CC(=O)Oc1ccc2[nH]ccc2c1 35635748 QHPPUHQLQLSMHC-UHFFFAOYSA-N 175.187 2.093 0 40 AEAB Cc1cc(C2OCCO2)ccc1F 44228723 UYHGGUWCYMZZFA-UHFFFAOYSA-N 182.194 2.180 0 40 AEAB C[C@@]1(c2c(F)cccc2F)CCNC1 51955022 OOKXCWYOWWCFGF-LLVKDONJSA-N 197.228 2.216 0 40 AEAB Cc1cc(N)nc2ccc(F)cc12 72206418 DLMQWFDOVKWPNU-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Cc1nc(Cl)ccc1[C@@H](C)N 72225912 HTZIKCRHQAGWKG-RXMQYKEDSA-N 170.643 2.063 0 40 AEAB Fc1ccc2c(c1)CCCO2 75882903 AADYIFLRRCYLRF-UHFFFAOYSA-N 152.168 2.151 0 40 AEAB in-vitro Cn1ccnc1-c1cc(Cl)ccn1 82164046 BQXMQDPWFYARFQ-UHFFFAOYSA-N 193.637 2.136 0 40 AEAB in-vitro CCNCc1csc(C)c1C 85396613 HJKDAKWNPOULHD-UHFFFAOYSA-N 169.293 2.474 0 40 AEAB Cc1cc(F)cc(Cl)n1 169214510 FOKZWTOZJMKKOZ-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB CC(C)Oc1cc(F)ccc1C=O 208358842 IBGSIPOIZNQXPJ-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB Cc1c(N)c(C(F)F)nn1C(C)C 408717249 XLDPOCYOAZRJMU-UHFFFAOYSA-N 189.209 2.292 0 40 AEAB C=CC(=O)OCC(C)(C)C(F)(F)F 1083809191 WCHQUHALCGGZMK-UHFFFAOYSA-N 196.168 2.304 0 40 AEAB CCCCCC[C@](N)(CC)C(=O)O 2547631 NKBJUCYPZSRVDF-SNVBAGLBSA-N 187.283 2.149 0 40 AEAB COCSc1ccc(N(C)C)cc1 4718412 BEJQZMXHPMXCPS-UHFFFAOYSA-N 197.303 2.449 0 40 AEAB CCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2 4803451 SUZLEUJZPDELFR-UTLUCORTSA-N 180.247 2.152 0 40 AEAB Cc1ccc(/C=C\C(=O)O)cc1 4974621 RURHILYUWQEGOS-SREVYHEPSA-N 162.188 2.093 0 40 AEAB CSc1ccco1 6019899 QNQUVXCNWQTHHY-UHFFFAOYSA-N 114.169 2.002 0 40 AEAB CC(C)N(C)c1ccccc1N 19260006 GFFGORNOYSSDGC-UHFFFAOYSA-N 164.252 2.113 0 40 AEAB NCc1cccc(-c2ccncc2)c1 33428441 BNBPIAMMLAHLAM-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB Cc1ccc(-c2cnon2)cc1 36624784 CAAXAYBYQGQGFA-UHFFFAOYSA-N 160.176 2.045 0 40 AEAB CC(C)C[C@@H](C)NC1CCN(C)CC1 37264410 YRADOXUTPGRSEU-LLVKDONJSA-N 198.354 2.105 0 40 AEAB CC(C)C[C@H](C(=O)O)C(C)C 40377878 FVTYKVHAFJRVJE-QMMMGPOBSA-N 158.241 2.389 0 40 AEAB CC(C)(C)c1csc(C(=O)O)n1 40435376 CLYPCQOVDDPODX-UHFFFAOYSA-N 185.248 2.139 0 40 AEAB Cc1ccc(CCCO)cc1C 44396241 OHJUXULNCIDDJM-UHFFFAOYSA-N 164.248 2.228 0 40 AEAB CNC[C@@H]1C[C@H]1c1cc(F)ccc1F 54588965 OJWLYYFSZAXEQL-IONNQARKSA-N 197.228 2.288 0 40 AEAB O=C(O)c1cnc(-c2ccoc2)s1 63046721 SUETYXKNGRYXIQ-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro CCCOc1ccc(C)cc1CO 70955893 OZVKDDFJFZIIAX-UHFFFAOYSA-N 180.247 2.276 0 40 AEAB N=C(N)C[C@@H]1CCCc2ccccc21 75607143 VGPUCWWLOXZNBC-JTQLQIEISA-N 188.274 2.433 0 40 AEAB in-vitro Cc1ncccc1C1CC1 91365474 LREIJCYCOLPRQF-UHFFFAOYSA-N 133.194 2.267 0 40 AEAB in-vitro O=C1C[C@H]2CCC[C@H](C1)C2 1714493 ANFLIDKLELMAAQ-YUMQZZPRSA-N 138.210 2.156 0 40 AEAB CC1(C)[C@@H]2CC[C@@H](CN)[C@H]1C2 3861324 SYJBFPCQIJQYNV-DJLDLDEBSA-N 153.269 2.017 0 40 AEAB Nc1ccc2c(c1)[C@@H]1C=C[C@H]2C1 5162070 IVJVBCKECSDPQU-JGVFFNPUSA-N 157.216 2.410 0 40 AEAB COCCCOc1ccccc1 5997836 BNBJSIGRGDMPEZ-UHFFFAOYSA-N 166.220 2.102 0 40 AEAB CCCOCc1cccc(C(=O)O)c1 8730758 NKTJEFINYQMVCN-UHFFFAOYSA-N 194.230 2.311 0 40 AEAB Clc1cccc2nccnc12 14982497 OKPVFVMARCHULN-UHFFFAOYSA-N 164.595 2.283 0 40 AEAB CC(C)c1ccc(OCC(=N)N)cc1 19486300 RQPAFJZCGIGOLM-UHFFFAOYSA-N 192.262 2.125 0 40 AEAB in-vitro Clc1ncc(-c2ccncc2)[nH]1 22126112 YHYURPXAYUJPPO-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB CC(C)S(=O)(=O)Cc1ccccc1 34406409 MKQGTJLOHXQRMF-UHFFFAOYSA-N 198.287 2.010 0 40 AEAB C[C@@H](N)c1nc2c(Cl)cccc2[nH]1 37443686 ZPVCOMBCOFNOPF-RXMQYKEDSA-N 195.653 2.236 0 40 AEAB C=CC(=O)N[C@H](CC)c1ccccc1 51627403 CPAPKLJUFRMRMB-LLVKDONJSA-N 189.258 2.440 0 40 AEAB C1CCC(SC2CNC2)CC1 54931809 NKKJBZJFZWIVFM-UHFFFAOYSA-N 171.309 2.024 0 40 AEAB CN(C(=O)C1CC1)c1ccc(F)cc1 70227278 QLSICMZNIPRYLZ-UHFFFAOYSA-N 193.221 2.199 0 40 AEAB CCCCN[C@@H](C)c1ccn(C)c1 78406040 QNQRRMVXNRNCCC-JTQLQIEISA-N 180.295 2.476 0 40 AEAB CC(C)c1ccccc1CC(=N)N 84288678 FIDILEJURWYXSC-UHFFFAOYSA-N 176.263 2.288 0 40 AEAB c1cc2c(cc1C1CC1)CNCC2 87013351 LYNHWTWCNPMHOX-UHFFFAOYSA-N 173.259 2.210 0 40 AEAB CCc1ccc2c(c1)CC(=O)N2CC 96026252 HZDQGJUYDLSVLR-UHFFFAOYSA-N 189.258 2.158 0 40 AEAB OCC1(Oc2ccc(Cl)cc2)CC1 96511780 WYMTUCKXGXTCTA-UHFFFAOYSA-N 198.649 2.244 0 40 AEAB CCCc1ccc(F)c(O)c1 96524223 OGFARSXTFCOUAQ-UHFFFAOYSA-N 154.184 2.484 0 40 AEAB CC(F)(F)COc1cccc(O)c1 213328488 AEXZYDJDOINJKB-UHFFFAOYSA-N 188.173 2.426 0 40 AEAB CCn1ccc(CNCCC(C)C)n1 256054276 VRHIHZIAQVZBLF-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB Cc1sc(N)nc1C1CCC1 258615810 WGGSVUFHXVAWIF-UHFFFAOYSA-N 168.265 2.301 0 40 AEAB CC(C)(C)OC(=O)NC12CC(C1)C2 575441182 UANAVNVJNKGXCF-UHFFFAOYSA-N 183.251 2.064 0 40 AEAB C[C@H]1Cc2cc3c(c(N)c2C1)CCC3 2113474304 QQYJMBAAQVMOJN-QMMMGPOBSA-N 187.286 2.492 0 40 AEAB CCCCCSCCC(=O)O 1586795 GHSWLGUUCRYSIR-UHFFFAOYSA-N 176.281 2.385 0 40 AEAB C=CC(=O)Nc1ccc(F)c(F)c1 5517433 IKLGLEYKCHMFPV-UHFFFAOYSA-N 183.157 2.089 0 40 AEAB CN[C@H](C)CCc1ccccc1 6036494 PUAUJIPHHQUZGF-SNVBAGLBSA-N 163.264 2.227 0 40 AEAB Cn1cccc1-c1ccccn1 16382586 YRMIZZHAGCDHTG-UHFFFAOYSA-N 158.204 2.087 0 40 AEAB O=C1CCC[C@H]2C[C@H]2CC1 18745015 UDHNUIAVTOMCDR-JGVFFNPUSA-N 138.210 2.156 0 40 AEAB CC(C)CCO[C@@H]1CCCC[C@@H]1N 19393251 KWILWIZPUZMBKC-WDEREUQCSA-N 185.311 2.319 0 40 AEAB CCOC(=O)C1=C[C@@H]2C=CC=CC2=C1 22996569 XSFUVXFWCOXDQT-VIFPVBQESA-N 188.226 2.158 0 40 AEAB Cc1cc(N)c2ccc(F)cc2n1 32099431 CPLVVEIHDBEPGG-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB in-vitro CCCCN[C@@H]1CCCC[C@H]1OC 37198013 MCSKHMANTFPMAO-GHMZBOCLSA-N 185.311 2.334 0 40 AEAB CO[C@@H](C)c1ccc([C@@H](C)CN)cc1 72220211 WJQYIXDNEULABV-UWVGGRQHSA-N 193.290 2.456 0 40 AEAB Cc1cc([C@@H](C)O)cnc1NC(C)C 72221964 AJONHQIDHRPVOP-SECBINFHSA-N 194.278 2.264 0 40 AEAB CCCNc1ncc([C@@H](C)O)cc1C 72222171 KWICTJZBRQZLHO-SECBINFHSA-N 194.278 2.265 0 40 AEAB Nc1ccc(C(F)(F)F)cc1C=O 79700681 MBAZNCYHVGXQLH-UHFFFAOYSA-N 189.136 2.100 0 40 AEAB C[C@@H](O)c1ccc2cccnc2c1 82778670 IUFUXVOQKLIIQL-MRVPVSSYSA-N 173.215 2.288 0 40 AEAB CC(=O)c1cccc2ccn(C)c12 82868010 XMJJWHPXKCRESE-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB CC[C@H](O)Cc1ccc(OC)c(C)c1 96543558 PAQVPXCSQKDPFZ-NSHDSACASA-N 194.274 2.317 0 40 AEAB Fc1cccc([C@@H]2C[C@H](F)CN2)c1 107261338 LQUSSLCDEQYRKO-UWVGGRQHSA-N 183.201 2.198 0 40 AEAB Clc1cc2c(Cl)ncnn2c1 199840169 MJGNAKMZKBUOLA-UHFFFAOYSA-N 188.017 2.036 0 40 AEAB O=C(O)c1cc(C2CC2)n2c1CCC2 218298021 NILMFIFPXPCAKS-UHFFFAOYSA-N 191.230 2.010 0 40 AEAB COC(=O)[C@@H]1CC[C@H](C(F)(F)F)C1 256053983 ULEQXLLQKPYDSY-RITPCOANSA-N 196.168 2.138 0 40 AEAB CCC1(Nc2cc(C)ncn2)CC1 306525144 AITJTDGPXVDPFX-UHFFFAOYSA-N 177.251 2.140 0 40 AEAB CC(C)Oc1cc(C(=O)O)ccc1F 306940433 PHETVLCLIWNJAB-UHFFFAOYSA-N 198.193 2.311 0 40 AEAB CCCC(=O)N1CCC[C@@H](C)C1 1733515 UPYIVMOCCVOGRZ-SECBINFHSA-N 169.268 2.045 0 40 AEAB O=C(O)CCCOc1ccccc1F 4992793 IDSIMWLXSYHZKA-UHFFFAOYSA-N 198.193 2.069 0 40 AEAB in-vitro C[C@H]1C[C@@H](C(=O)O)[C@H]2CCC[C@H]12 5211808 ALROYFVGHBWREY-UYXSQOIJSA-N 168.236 2.143 0 40 AEAB OCC[C@H]1CCc2ccccc2C1 6117240 SNGODQVIALHLFA-SNVBAGLBSA-N 176.259 2.174 0 40 AEAB Nc1cc2c(cc1Cl)OCCCO2 8037141 XUCSCYDXCNOSIK-UHFFFAOYSA-N 199.637 2.084 0 40 AEAB in-vitro C/C(=C/[C@H](C)O)c1ccccc1 12402998 DRMHGFSCWAEOSK-QROTZFDESA-N 162.232 2.471 0 40 AEAB C[C@H]1NCCc2cc(F)ccc21 34604244 KTNPPQVJTQBKFY-SSDOTTSWSA-N 165.211 2.032 0 40 AEAB in-vitro CCNc1ccc(NC(=O)CC)cc1 37068464 LECAZWNYQVQOSC-UHFFFAOYSA-N 192.262 2.467 0 40 AEAB O[C@H]1CC/C=C\CC/C=C\CC[C@@H]1O 38654559 BHYILZSOXKSYCF-KXNKHNQQSA-N 196.290 2.175 0 40 AEAB Cc1ccc2c(N)csc2n1 39324712 HTKCURPLDBMGLS-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB Fc1ccc(F)c(-c2cc[nH]n2)c1 42415029 SBSIJHAAEYQRHD-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB C=Cc1nc(C)cs1 59191578 FGAITABUZKUUED-UHFFFAOYSA-N 125.196 2.095 0 40 AEAB CSc1ncccc1[C@H]1CCCN1 72216924 MZHHUKCIKIWZHY-SECBINFHSA-N 194.303 2.228 0 40 AEAB CCCn1cc(CC)cc1C(=O)O 78405048 SORQDNVDZBISEV-UHFFFAOYSA-N 181.235 2.159 0 40 AEAB CC1(C)[C@@H]2CC[C@@](C)(O)[C@@H]1C2 100099503 YYWZKGZIIKPPJZ-NQMVMOMDSA-N 154.253 2.194 0 40 AEAB Cc1cccc2c1SCCO2 204476853 MYAAUEGVOARUCA-UHFFFAOYSA-N 166.245 2.480 0 40 AEAB FC(F)c1cncs1 575629478 YVTPUFGQUPXEBB-UHFFFAOYSA-N 135.138 2.081 0 40 AEAB CCNC(=O)CCC1CCCC1 505429 DJCLNHOZASRPFI-UHFFFAOYSA-N 169.268 2.093 0 40 AEAB C[C@@H]1CC(=O)c2ccccc2O1 1640622 NCDSEQNSIBPEKG-SSDOTTSWSA-N 162.188 2.040 0 40 AEAB in-vitro C[C@@]1(c2ccccc2)CCC(=O)O1 2487526 JIJBMROEIDUWCW-NSHDSACASA-N 176.215 2.239 0 40 AEAB CCC[C@H](C)C[C@H](C)O 5841345 GUHWHNUGIGOSCN-YUMQZZPRSA-N 130.231 2.194 0 40 AEAB endogenous,in-man CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N 7996704 SHXVJSFOJHMEEQ-SGIHWFKDSA-N 153.269 2.016 0 40 AEAB C1CCC(CCO[C@@H]2CCNC2)CC1 14631995 UFSRMGOWOSUGOH-GFCCVEGCSA-N 197.322 2.335 0 40 AEAB Cc1cc(C)cc(-c2cc(N)[nH]n2)c1 19422876 GKZKLQLTKBJEHC-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB in-vitro CNc1ccc(C)cc1F 20359878 KICWBKWNKZINLP-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB CCC[C@@H](C(=O)O)N1CCCC[C@@H]1C 22122632 SAJAZRYEAVPKJA-UWVGGRQHSA-N 199.294 2.114 0 40 AEAB CCn1c(Cl)nc2c1CCC2 22126199 CMFKNEJOGJQBLM-UHFFFAOYSA-N 170.643 2.045 0 40 AEAB CCN(CC)c1ccc(N)cc1F 26516086 OQXJVTVTMQSLEO-UHFFFAOYSA-N 182.242 2.254 0 40 AEAB CCCCN[C@H]1CCCC[C@H]1OC 37198014 MCSKHMANTFPMAO-WDEREUQCSA-N 185.311 2.334 0 40 AEAB C[C@@H](NN)c1ccc2c(c1)CCCC2 60157413 ZKUFQYSXNALYCN-SECBINFHSA-N 190.290 2.090 0 40 AEAB Cc1c(F)cccc1[C@@H]1C[C@@H]1CO 70452849 GYAGFOMMRGRJMV-PSASIEDQSA-N 180.222 2.230 0 40 AEAB CC(=O)[C@@H](C)CCCCCC(=O)O 71617454 WLOWLIHIXWSNBM-QMMMGPOBSA-N 186.251 2.247 0 40 AEAB COc1ccc(SC)cc1C=O 75576022 SZMHHOXQGOWVRX-UHFFFAOYSA-N 182.244 2.230 0 40 AEAB Fc1ccc2[nH]c3c(c2c1)COCC3 83728680 IOGVQVXCXPDCTF-UHFFFAOYSA-N 191.205 2.380 0 40 AEAB COc1cc([C@@H](C)O)ccc1Cl 86698544 CIYGEXKRGLWWAO-ZCFIWIBFSA-N 186.638 2.402 0 40 AEAB CSc1cc(CO)ccc1F 90413795 WKUSNYBWKHNEBO-UHFFFAOYSA-N 172.224 2.040 0 40 AEAB CCC[C@@H](C)CC(=O)CC(C)=O 101446631 NWFKJTHARDWYII-MRVPVSSYSA-N 170.252 2.361 0 40 AEAB CC[C@@H](C)NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102181499 RAFFKKVCWYQIGG-GWOFURMSSA-N 195.306 2.337 0 40 AEAB COC(=O)C1(C)CCC(F)(F)CC1 112955884 AKSHOCABCYYRSX-UHFFFAOYSA-N 192.205 2.375 0 40 AEAB Fc1ccccc1-c1csnn1 145964053 MTWPCVCOKUKQEM-UHFFFAOYSA-N 180.207 2.344 0 40 AEAB CC[N+]1=C(C)c2ccccc2C[C@@H]1C 1477280 HXESDSZDUPIEER-JTQLQIEISA-N 188.294 2.473 0 40 AEAB COc1ccc2c(C=O)ccnc2c1 1526905 YYLHSPVDJPDPDM-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB CCN(CC)[C@@H]1C=CCCC1 4900998 NHPLRFBWGDLKLD-SNVBAGLBSA-N 153.269 2.437 0 40 AEAB CC(=O)[C@@H]1C[C@H]1c1cccs1 5383376 KQFRWDSOHCFHFQ-JGVFFNPUSA-N 166.245 2.441 0 40 AEAB in-vitro CC(C)(C)CC(=O)N1CCCC1 5496007 RIPLUUVSBPGPMS-UHFFFAOYSA-N 169.268 2.045 0 40 AEAB CSC1=N[C@@H](C)CN1CC(C)C 5533922 MIPYOPKWHUFCBM-QMMMGPOBSA-N 186.324 2.066 0 40 AEAB C[C@@H](CCN)c1ccc(F)cc1 11629504 ICXARZKEXDHBDX-QMMMGPOBSA-N 167.227 2.278 0 40 AEAB C1CCSCSC1 15042512 WUEVTTISRIDODU-UHFFFAOYSA-N 134.269 2.204 0 40 AEAB CC1(C)COc2c(C(=O)O)cccc21 19911624 ZLDFSCLOHGEFAD-UHFFFAOYSA-N 192.214 2.055 0 40 AEAB in-vitro CC(C)c1cccc(CC(=O)O)c1 34405640 HKHSMVNJOVGOCD-UHFFFAOYSA-N 178.231 2.437 0 40 AEAB in-vitro Cc1ccc(NC2CCNCC2)cc1 38040608 RUDYFATVFHYYBS-UHFFFAOYSA-N 190.290 2.159 0 40 AEAB in-vitro C=Cc1cccc(C(=O)OC)c1 39244551 MBKUHNGECMPIHH-UHFFFAOYSA-N 162.188 2.116 0 40 AEAB CC(C)(C)c1nsc(Cl)n1 39418699 UYKIHTIBSFJBND-UHFFFAOYSA-N 176.672 2.489 0 40 AEAB in-vitro CCCNCc1cnn(C(C)C)c1C 42355943 BCMWJSCWUYYHMJ-UHFFFAOYSA-N 195.310 2.272 0 40 AEAB C[C@@]1(c2ccc(F)cc2)C[C@H]1C(=O)O 49807322 JACNEHLMYZUPJD-ONGXEEELSA-N 194.205 2.188 0 40 AEAB Cc1ccc2occ(C(=O)O)c2c1 59541065 ZTOSOLQWPWTEEA-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB Cc1noc(-c2ccc[nH]c2=S)n1 67172461 CERYQFXHZFTJCH-UHFFFAOYSA-N 193.231 2.103 0 40 AEAB Cc1ccccc1[C@H]1CN[C@@H](C)C1 68576630 TZDTZINRPCSMRZ-WDEREUQCSA-N 175.275 2.460 0 40 AEAB in-vitro NC1CC2(CCCCC2)C1 83171497 DRQKGOCDHAIHQV-UHFFFAOYSA-N 139.242 2.058 0 40 AEAB CCOC(=O)[C@H](F)c1cccs1 86242900 BPMOPOUKDAVRGR-SSDOTTSWSA-N 188.223 2.322 0 40 AEAB CC(C)CCCN1CCCC[C@@H]1CN 96523620 LWYDUQJHLXBBKT-GFCCVEGCSA-N 198.354 2.236 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)OC(=O)C2 100071089 AXRMSBLBSHJLGO-XCBNKYQSSA-N 168.236 2.128 0 40 AEAB endogenous,in-man CCC[C@@H](C)NC(=O)c1ccccn1 521218415 GOFFWSVWOZUBEJ-SECBINFHSA-N 192.262 2.000 0 40 AEAB Cc1nsc(OC2CCCC2)n1 585652689 SLRINNLSWBFNEF-UHFFFAOYSA-N 184.264 2.168 0 40 AEAB CC(C)c1ccc(CC(=N)N)cc1 1439381 RHWQBFAWGGPCGQ-UHFFFAOYSA-N 176.263 2.288 0 40 AEAB CC(C)[N+]1=C[C@@H]2CCC[C@@H](C2)C1 1609962 VNLFIFJCQMZIPB-MNOVXSKESA-N 166.288 2.298 0 40 AEAB C/C(=C\[C@@H](C)O)c1ccccc1 1696850 DRMHGFSCWAEOSK-AAXQSMANSA-N 162.232 2.471 0 40 AEAB CN1C(=S)Cc2ccccc21 2019527 GBSPZRWQIJCQQB-UHFFFAOYSA-N 163.245 2.006 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N 8580511 RBMUAGDCCJDQLE-UTLUCORTSA-N 155.285 2.406 0 40 AEAB in-vitro CSc1ccc(C)c(C(=O)O)c1 12505805 YPEAAKCPIGTZNU-UHFFFAOYSA-N 182.244 2.415 0 40 AEAB CC(C)NN[C@@H](C)Cc1ccccc1 19172985 XFCDHFGTGWBPIE-NSHDSACASA-N 192.306 2.120 0 40 AEAB Nc1ccc2nc(C3CC3)oc2c1 20423976 ZXHKSGMKRLUKHC-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB in-vitro COc1cccc([C@H]2C[C@@H]2[C@H](C)O)c1 34702401 HENGGWOFOKVLCL-XXILOJSOSA-N 192.258 2.180 0 40 AEAB Cc1ccc2c(c1)[C@H](N)CCS2 36928848 TZWIMFKGHRPBNI-SECBINFHSA-N 179.288 2.491 0 40 AEAB in-vitro OCc1cc(-c2ccccc2)ccn1 38890836 QPHORUBQDRBJEZ-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB O=Cc1csc2ccccc2c1=O 39242440 UBHXHANDDCHPTQ-UHFFFAOYSA-N 190.223 2.074 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccccc1 45506021 MSKJTQHAEVRFRN-GHMZBOCLSA-N 161.248 2.010 0 40 AEAB CC(C)(CN)Cc1cccc(F)c1 49804195 RQQFJQQYIIKUOL-UHFFFAOYSA-N 181.254 2.353 0 40 AEAB CNC[C@@H]1C[C@H]1c1c(F)cccc1F 54588342 UMWZJOCZKBTCFX-JGVFFNPUSA-N 197.228 2.288 0 40 AEAB Cc1cc(Cl)ncc1[C@@H]1CCCN1 72217822 SKKVDYIZHRKDFX-VIFPVBQESA-N 196.681 2.468 0 40 AEAB CCN(CC)c1ncc(C=O)cc1C 72221124 MVEAUQHKINNFNE-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB Cc1[nH]c2ccc(O)cc2c1[C@H](C)N 82883400 ZKXMSARZFIHMTB-LURJTMIESA-N 190.246 2.202 0 40 AEAB CC[C@@H](CCOC)CNCC1CCC1 85396316 VUKXWGANXRIKGV-NSHDSACASA-N 199.338 2.439 0 40 AEAB Cc1c(O)ccc2c1CCCN2 85398956 CLWUUYWYHMZAKG-UHFFFAOYSA-N 163.220 2.059 0 40 AEAB C[C@@H]1CCC[C@@H]([C@H](F)C(=O)O)C1 88157242 JJBXTLYMUAZMTR-PRJMDXOYSA-N 174.215 2.235 0 40 AEAB CC1(C)[C@@H]2C[C@@H]1CC=C2CCO 100225688 ROKSAUSPJGWCSM-VHSXEESVSA-N 166.264 2.361 0 40 AEAB endogenous,in-man O[C@H]1C[C@H]2c3ccccc3[C@H]1[C@H]1C[C@@H]12 101046404 RVKLCRLOJBMQHT-MOLYVOAJSA-N 186.254 2.268 0 40 AEAB CNCC1CCC(F)(F)CC1 108285114 NCLAVXGJPNRUEN-UHFFFAOYSA-N 163.211 2.031 0 40 AEAB CN(C)c1cc[n+](CC(C)(C)C)cc1 2528008 QUDKJBUXGWPZMW-UHFFFAOYSA-N 193.314 2.086 0 40 AEAB in-vitro C/C=C\C=C\COC(=O)CC 15274140 ZVBREIRNEOXCKQ-AIJKMKQJSA-N 154.209 2.072 0 40 AEAB Nc1ccccc1NC(=O)C1CCC1 20156970 AJPBZKNVJOOOBU-UHFFFAOYSA-N 190.246 2.007 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)O 20392092 JLTWVSDENGCCEJ-UWVGGRQHSA-N 176.215 2.183 0 40 AEAB C[C@H]1C[C@@H]1C(=O)N(C)c1ccccc1 33019599 WSVMPHNRSCTNCA-ONGXEEELSA-N 189.258 2.305 0 40 AEAB NN[C@H](c1ccc(Cl)cc1)C1CC1 37677927 XTTPXYXFXQVISX-JTQLQIEISA-N 196.681 2.254 0 40 AEAB CCNCc1cccn1C(C)C 45205846 VOSVDUWCXKJQPL-UHFFFAOYSA-N 166.268 2.179 0 40 AEAB NN[C@H]1CCCC[C@@H]1c1ccccc1 62567510 NSYGJTNLXWPPCJ-NEPJUHHUSA-N 190.290 2.176 0 40 AEAB CC1(C)CNc2ccc(C(=O)O)cc21 98091114 JTHAVFSKYSOVRA-UHFFFAOYSA-N 191.230 2.088 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]2C(=O)O 100503155 FYOAMBSBKRDLQN-BYULHYEWSA-N 168.236 2.143 0 40 AEAB CN(C)c1cc(C(F)(F)F)ccn1 115919182 UYZSRXRDFRAJHC-UHFFFAOYSA-N 190.168 2.166 0 40 AEAB C[C@]1(F)CCC[C@H](CC(=O)O)C1 212584547 GQBHXKWYXVXZQQ-APPZFPTMSA-N 174.215 2.380 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1cccc(F)c1 242463430 DBBABYOHPNDKJL-XROYCOCOSA-N 179.238 2.276 0 40 AEAB Clc1ccn([C@@H]2CCCCO2)n1 953057337 AEUOWZZZKITXBA-QMMMGPOBSA-N 186.642 2.236 0 40 AEAB CC(C)C[C@@H]1[C@@H](CN)C1(C)C 1296870 UVHHBKLXNSWEDM-RKDXNWHRSA-N 155.285 2.263 0 40 AEAB C1CCC2(CC1)CCCO2 1724972 RNXNMGPFJLESKN-UHFFFAOYSA-N 140.226 2.500 0 40 AEAB CCNC(=O)OCc1ccc(F)cc1 16681724 XTHFHZDADQPUKS-UHFFFAOYSA-N 197.209 2.072 0 40 AEAB CCCC(=O)NCc1ccccc1F 21269833 PZDIXNPPLJJGJJ-UHFFFAOYSA-N 195.237 2.242 0 40 AEAB CC(=O)[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 24716973 GAFUMFKPSJECBC-LNLATYFQSA-N 194.274 2.217 0 40 AEAB CCOC(=O)c1cnc2ccoc2c1 34284907 SHKCCWMNQHRENO-UHFFFAOYSA-N 191.186 2.005 0 40 AEAB in-vitro CCCCNCc1ccoc1 35572363 BURNHSDLPJIFID-UHFFFAOYSA-N 153.225 2.169 0 40 AEAB Cc1ccc(N)cc1OCC(F)F 37755398 WYTQHCQAWMMFDL-UHFFFAOYSA-N 187.189 2.221 0 40 AEAB in-vitro CCO[C@@H]1CCCCCC[C@@H]1NC 44046089 CWWVXBUSBXXSAY-WDEREUQCSA-N 185.311 2.334 0 40 AEAB Brc1cncc(C2CC2)n1 44119931 KLEHUUBSDHUBQU-UHFFFAOYSA-N 199.051 2.117 0 40 AEAB Fc1ccc(-c2cnc[nH]2)c(F)c1 60232444 QPDVKSVOSNHLIA-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB O=C(O)c1coc2c(F)cc(F)cc12 75882415 OTPQOPLHCGEGSD-UHFFFAOYSA-N 198.124 2.409 0 40 AEAB O[C@@H](c1ccc(F)cc1)C(F)F 83137758 PRJOFDKFNPJZOJ-ZETCQYMHSA-N 176.137 2.124 0 40 AEAB C[C@@H]1C[C@@H]1COc1ccccc1N 85391662 CCAJOEYWJTYVPA-RKDXNWHRSA-N 177.247 2.304 0 40 AEAB CSc1nc(Cl)ncc1C 85788702 DYYRBQZEBNOILZ-UHFFFAOYSA-N 174.656 2.160 0 40 AEAB in-vitro CC(=O)OC[C@@H]1C[C@H]2C=C[C@@H]1CC2 138836329 JXDQGPOVAYXKBT-AXFHLTTASA-N 180.247 2.152 0 40 AEAB c1csc(OC[C@H]2CCCCO2)n1 585651874 QZTHRAJBVIIWSR-MRVPVSSYSA-N 199.275 2.091 0 40 AEAB OC[C@@H]1CCC[C@@H](OC(F)(F)F)C1 953119726 LSZIYBRZAOUUQD-RNFRBKRXSA-N 198.184 2.074 0 40 AEAB Cc1ccc2cc(O)ccc2n1 158027 USSQQASIZNTRAJ-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@H]2C(=O)O)cc1 4294545 GAGYDDATWSBNEG-NXEZZACHSA-N 176.215 2.183 0 40 AEAB in-vitro CC(C)(Nc1cccc(F)c1)C(=O)O 8730718 KOHYRBNFBPMTFW-UHFFFAOYSA-N 197.209 2.101 0 40 AEAB Fc1cc2c(c(F)c1F)NCCC2 19261220 SBSKUFPXZLFLMW-UHFFFAOYSA-N 187.164 2.462 0 40 AEAB COc1cccc([C@H]2NCCS2)c1 33855257 MAZFHPGDLDKIHS-JTQLQIEISA-N 195.287 2.030 0 40 AEAB CCOC(=O)[C@@](C)(F)c1ccccc1 34311072 UFQRMTWDXIONOA-NSHDSACASA-N 196.221 2.434 0 40 AEAB C=Cc1ncccc1C 39238675 VBXYZOUPVPNERZ-UHFFFAOYSA-N 119.167 2.033 0 40 AEAB O=Cc1cnc2[nH]cc(Cl)c2c1 44712787 ZZSBTLHSBKQATF-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro CC(C)CCC(=O)Nc1cccnc1 58405926 XTZFGSGYKMFJNQ-UHFFFAOYSA-N 192.262 2.456 0 40 AEAB Cc1cc(S)ncc1[C@@H]1CCCN1 72218302 LXGQBUMTQMDGLB-VIFPVBQESA-N 194.303 2.103 0 40 AEAB Nc1ccc(CCc2ccccc2)cn1 74237681 KYHSWNKQZCPYIJ-UHFFFAOYSA-N 198.269 2.449 0 40 AEAB O=C(O)c1cc(C2CC2)cs1 82402002 JQLHUXQOTDLSQY-UHFFFAOYSA-N 168.217 2.324 0 40 AEAB CC[C@@H](C)c1ccncc1N 82408331 WEDNJGNGLSYPPJ-SSDOTTSWSA-N 150.225 2.177 0 40 AEAB Cc1c(F)cc2cccnc2c1N 85399608 YNVDULVQLPRSEC-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Cc1cc(F)cc(CC(C)(C)O)c1 95729142 YYAUIUIIQSPRPV-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB Cc1cccc2c1N(C1CC1)CCN2 95883673 VSJIFSLMUQAXHK-UHFFFAOYSA-N 188.274 2.389 0 40 AEAB in-vitro C[C@@H]1[C@H](N)C[C@H]2C[C@H]1C2(C)C 100444619 VPTSZLVPZCTAHZ-JQCXWYLXSA-N 153.269 2.016 0 40 AEAB O[C@@H]1CCCC[C@H]1c1ccccn1 167463 FXDOJMNHOBMMAH-GXSJLCMTSA-N 177.247 2.100 0 40 AEAB C[C@@H]1CCCC[C@@H]1NC(=O)C1CCC1 355216 HQKHWVQFMVJVBS-KOLCDFICSA-N 195.306 2.481 0 40 AEAB CCCCN(CCCC)[C@H](C)CO 1648228 OBMOTNPABSFLBC-LLVKDONJSA-N 187.327 2.269 0 40 AEAB Cc1ccc(N)c(C)c1C 2003997 RLIPQCDHACHPJW-UHFFFAOYSA-N 135.210 2.194 0 40 AEAB Cc1ccc2sc(NN)nc2c1C 2455671 MQWWXUWDOBGVOZ-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB CC1=[N+](C)c2ccc(N)cc2C1(C)C 3165005 RHDIRMGBGJQVKJ-UHFFFAOYSA-N 189.282 2.295 0 40 AEAB C1CCC(NC2=NCCC2)CC1 3189276 SOWFKTZXDMOVMZ-UHFFFAOYSA-N 166.268 2.101 0 40 AEAB c1ccc(OC[C@@H]2CS2)cc1 5604095 AJSVLJJVMLIBOZ-SECBINFHSA-N 166.245 2.181 0 40 AEAB CCNc1ccc(NC(C)=O)cc1 19885925 QYVFNLGWYAKQJD-UHFFFAOYSA-N 178.235 2.077 0 40 AEAB Cc1ccc(F)c2c1CCCN2 22161786 SGGORHQRUFFGCA-UHFFFAOYSA-N 165.211 2.492 0 40 AEAB in-vitro CNC(=O)c1cc2ccccc2s1 32736134 NHDCKWXGHIGQDS-UHFFFAOYSA-N 191.255 2.261 0 40 AEAB Cc1cccc(-c2n[nH]c(C)n2)c1 36960833 CCVMJBLNXASLGB-UHFFFAOYSA-N 173.219 2.089 0 40 AEAB COCC(=O)c1ccccc1SC 43504931 ZYJIEWBVFQIJJZ-UHFFFAOYSA-N 196.271 2.238 0 40 AEAB NC1C[C@@H]2CCCCC[C@H]2C1 76589846 JCGCPPRVIBZTNS-IUCAKERBSA-N 153.269 2.304 0 40 AEAB COC(=O)[C@@]12CC[C@@](C)(C1)C2(C)C 85398859 OHDQOYATFQAQKB-WDEREUQCSA-N 182.263 2.376 0 40 AEAB O=C1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 100008440 OMIDXVJKZCPKEI-BGZDPUMWSA-N 150.221 2.012 0 40 AEAB C1=C[C@@H]2CC[C@@H](C1)C2 100024802 YEHSTKKZWWSIMD-HTQZYQBOSA-N 108.184 2.363 0 40 AEAB C[C@H](N)[C@@H]1[C@H]2C[C@@H]3C[C@@H]2CC[C@@H]1C3 100474909 CRBXGHPKJQFTOK-IWTNGPMKSA-N 179.307 2.406 0 40 AEAB Cc1cc(C)c2c(c1)C(=O)[C@H](C)O2 105738321 GXMKKWHWGDCHSC-QMMMGPOBSA-N 176.215 2.267 0 40 AEAB CC(C)(F)c1cccc(N)c1 107271720 SEUJQDMPJFPUIW-UHFFFAOYSA-N 153.200 2.473 0 40 AEAB Nc1cnc2[nH]cc(C(F)F)c2c1 575629131 JXKJUQJLPVWYRP-UHFFFAOYSA-N 183.161 2.083 0 40 AEAB C[C@@H](CN)c1c[nH]c2ccc(F)cc12 1627084 MKFCBKITBDKMET-ZETCQYMHSA-N 192.237 2.369 0 40 AEAB CC(C)(C)NCCCNC(C)(C)C 2557117 NIMAFSFVBYEOTB-UHFFFAOYSA-N 186.343 2.153 0 40 AEAB in-vitro CCC[C@H](C)OCC 2584503 XFKPOLRDQWCGPV-ZETCQYMHSA-N 116.204 2.212 0 40 AEAB COc1cc(C)cc(C)c1C(=O)O 3847161 PAPFFSFFZKEPTP-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB O=C(O)c1ccn(C2CCCCC2)n1 11920477 MTOAXJFDFRWWSF-UHFFFAOYSA-N 194.234 2.087 0 40 AEAB in-vitro COc1cccc(CN2CCCC2)c1 14193452 CRNUGDRGRSACGY-UHFFFAOYSA-N 191.274 2.291 0 40 AEAB Cc1ccc(O[C@@H]2CCNC2)cc1C 14632200 XIZPWTBSTQBDRF-GFCCVEGCSA-N 191.274 2.044 0 40 AEAB S=c1[nH]cnc(S)c1Cl 17302178 SSEDFFZYYGZDLE-UHFFFAOYSA-N 178.669 2.081 0 40 AEAB Cc1ccc(C)c(N)c1C 19801475 FHMPFSKGDPKPDJ-UHFFFAOYSA-N 135.210 2.194 0 40 AEAB COc1cccc(SCC(C)=O)c1 35230618 JKFJOJZEGULZFY-UHFFFAOYSA-N 196.271 2.376 0 40 AEAB C=CC(=O)N[C@H](C)c1cccs1 36334787 FPXHYUPQEIHCAE-SSDOTTSWSA-N 181.260 2.111 0 40 AEAB C[C@@H](C(=O)O)c1ccc(N)c(Cl)c1 39385246 KLLHOJJBWVFBDF-RXMQYKEDSA-N 199.637 2.110 0 40 AEAB CCC(=O)NCc1ccc(F)c(C)c1 40024198 MPVOYTNZAKTJQJ-UHFFFAOYSA-N 195.237 2.160 0 40 AEAB CC(=O)c1ccc2oc(CO)cc2c1 40166159 KEPARJSNCSKESV-UHFFFAOYSA-N 190.198 2.128 0 40 AEAB CCC(CC)CN[C@@H]1CCCC[C@H]1O 51991049 QSPAKKYQNKQQKS-VXGBXAGGSA-N 199.338 2.316 0 40 AEAB C[C@H]1CCc2nc(C=O)sc2C1 61798409 NEIWVXBOWGZVAZ-LURJTMIESA-N 181.260 2.080 0 40 AEAB in-vitro Cc1cnn(-c2ccnc(Cl)c2)c1 68577314 DFCOBHSRCIIZQG-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB in-vitro CC[C@@H](C)c1ncccc1N 82408326 QQMMBEBWHBBPSC-SSDOTTSWSA-N 150.225 2.177 0 40 AEAB Cc1ccc2c(c1)[C@H](C)C(=O)O2 137343101 LUNLYCSGQMMIMI-ZETCQYMHSA-N 162.188 2.018 0 40 AEAB CCc1cccc2c1NC(=O)C2(F)F 242495717 GNSFATYUGOLHFW-UHFFFAOYSA-N 197.184 2.293 0 40 AEAB CC(=O)c1cc(N)ccc1Cl 1420573 OFXIFGBYOCETDW-UHFFFAOYSA-N 169.611 2.125 0 40 AEAB Cc1cc([C@H](C)N)c(C)s1 3705316 FCVVALGYYCPMEM-LURJTMIESA-N 155.266 2.385 0 40 AEAB in-vitro C/C(=C\c1ccc(F)cc1)C(=O)O 5808005 AQQMERSMRLTKCK-VOTSOKGWSA-N 180.178 2.314 0 40 AEAB in-vitro CCCOC(=O)c1cccc(OC)c1 6880598 UNMOSDXZVXPNFI-UHFFFAOYSA-N 194.230 2.262 0 40 AEAB CC(C)c1cc([C@H]2CCCN2)on1 12397622 AOVXBLGZZGFZSD-MRVPVSSYSA-N 180.251 2.223 0 40 AEAB N[C@H]1CCC[C@@H]1Cc1ccccc1 22129949 HZWLOFAMCMRCCI-NEPJUHHUSA-N 175.275 2.357 0 40 AEAB in-vitro CCc1ccc([C@H]2C[C@H]2C(=O)O)cc1 31829263 SALSHFOAPVYIEB-GHMZBOCLSA-N 190.242 2.437 0 40 AEAB CNc1cccc(F)c1C 36533409 BIZQGLCQKSJCKO-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB Cc1cc(C)cc(C[C@@H](C)N)c1 38077370 GQTBQUZZFQMYHK-SNVBAGLBSA-N 163.264 2.193 0 40 AEAB in-vitro C[C@@H](NC(=O)C1CCCCC1)C1CC1 39985013 XWLITZKNASMRPX-SECBINFHSA-N 195.306 2.481 0 40 AEAB CN[C@@H]1CCc2c(F)cccc21 42405205 IUOQQOTZXJNEJR-SNVBAGLBSA-N 165.211 2.032 0 40 AEAB CC(C)[C@@H](CO)c1ccc(N)cc1 57348559 DXIGCFGWSZPFNC-LLVKDONJSA-N 179.263 2.001 0 40 AEAB CSc1cscc1C=O 59294846 LIQJRMOUFAPWAS-UHFFFAOYSA-N 158.247 2.283 0 40 AEAB NNc1ccc2cc(Cl)ccc2n1 70008624 JJQFWCVYYJQQPG-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB Cc1cc([C@H](C)N)cnc1Cl 72225867 GVTWDUHLSPMPQD-LURJTMIESA-N 170.643 2.063 0 40 AEAB NCc1cncc(-c2ccccc2)c1 82635604 HGZDYYSMCSCHRZ-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB Cc1cnc2cc(O)ccc2c1 83253484 WFWZSRNZPYATLK-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB C[C@H]1C[C@H]1CNCC1CCC1 96528541 LHIFDTUNRJEKBC-WPRPVWTQSA-N 153.269 2.032 0 40 AEAB CC(=O)O[C@@H]1CC/C=C/CCC1 100227614 QWGXPNSOYZOCHH-VMZHVLLKSA-N 168.236 2.438 0 40 AEAB CCN1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825943 WIOQZWZXRPTPGU-DTWKUNHWSA-N 178.279 2.342 0 40 AEAB CCn1nc(C)c(C(F)F)c1C 1857793697 NDFFKQGZQLNQNL-UHFFFAOYSA-N 174.194 2.457 0 40 AEAB CC(C)C(=O)C(F)(F)C(F)(F)F 1675534 FCVMAXTWQAFQPW-UHFFFAOYSA-N 190.111 2.409 0 40 AEAB CCOc1ccc(/C=C\C(=O)O)cc1 5023677 DZLOUWYGNATKKZ-YVMONPNESA-N 192.214 2.183 0 40 AEAB CN(C)c1cc(Cl)cc(Cl)n1 13349871 OLPGWKZDLXKYCP-UHFFFAOYSA-N 191.061 2.454 0 40 AEAB CC(=O)N1CCC[C@H]1c1cccs1 33028505 VDUZVAPWBYNJGX-VIFPVBQESA-N 195.287 2.432 0 40 AEAB Fc1cccc([C@@H]2NCCS2)c1 33855253 ANEUIKFKIJGTQX-SECBINFHSA-N 183.251 2.161 0 40 AEAB CC(=O)c1cccc(-n2ccnc2)c1 34265176 KGYWVEACRHBHPR-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB CNc1nccc2sccc12 35687681 SJCKRQKPUREAFK-UHFFFAOYSA-N 164.233 2.338 0 40 AEAB CC(C)c1sccc1N 39118722 DFWKOTSWTNHSJX-UHFFFAOYSA-N 141.239 2.454 0 40 AEAB CC(=O)Cc1cc(F)cc(F)c1F 43502165 NMQNVEYESYZLGB-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB Fc1cccc(NCc2ncc[nH]2)c1 49714560 BUNYIPDYQNIIMV-UHFFFAOYSA-N 191.209 2.161 0 40 AEAB in-vitro Cc1cc(C)cc([C@@H]2C[C@@H]2CN)c1 54588253 ZKURLBGWPAWODG-NEPJUHHUSA-N 175.275 2.366 0 40 AEAB CC(=O)Nc1ccc2c(c1)C=CCO2 62702034 FQVASEXOGYUJCE-UHFFFAOYSA-N 189.214 2.051 0 40 AEAB COc1cccc2ncc(Cl)nc12 95097337 JSVCPIOLVZAREV-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB C[C@H](O)[C@H]1[C@H]2CC[C@H](C2)C1(C)C 95891428 DLLWYTGUPJUVGW-QEYWKRMJSA-N 168.280 2.440 0 40 AEAB O[C@@H]1CC[C@H]2Cc3ccccc3N=C21 101213809 MIZSFZKQXWERSO-GXSJLCMTSA-N 187.242 2.086 0 40 AEAB CC1(C)[C@@H]2CC[C@@]13CC(=O)O[C@@H]3C2 103851851 FJRJQACZNTVQCN-XLDPMVHQSA-N 180.247 2.128 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(O)[C@H]1C2 104996569 YYWZKGZIIKPPJZ-OYNCUSHFSA-N 154.253 2.194 0 40 AEAB CCCc1ccc(C=O)n1CC 226025586 WMRSZCKHQJHOGM-UHFFFAOYSA-N 165.236 2.273 0 40 AEAB C[C@@H](F)CNc1ccccc1O 1083811774 OBTWMSOUGLLUTM-SSDOTTSWSA-N 169.199 2.162 0 40 AEAB CC(C)[C@@H]1[C@@H](N)[C@H]2CC[C@@H]1C2 2379521 SHXVJSFOJHMEEQ-KATARQTJSA-N 153.269 2.016 0 40 AEAB in-vitro CC(C)[C@@H](O)C1=CC[C@H](C)C1 4691887 SXZWBJOPTVLRJQ-WCBMZHEXSA-N 154.253 2.360 0 40 AEAB C[C@H](Cc1ccccc1F)C(=O)O 11976460 JDWUYNKWOVASPA-SSDOTTSWSA-N 182.194 2.089 0 40 AEAB in-vitro Oc1cccc(-c2cccnc2)c1 29245348 RFCXGTDHKLXNER-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB Nc1ncc(Cl)c2ccccc12 31769555 AFKQABNNIRMZSJ-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB C[C@@H]1CCCCN1Cc1ccncc1 32627096 DPAXLMQSSWVKQW-LLVKDONJSA-N 190.290 2.456 0 40 AEAB in-vitro CC(C)(C)Oc1cccc(CCN)c1 33424921 ILMSOOJTIOITBK-UHFFFAOYSA-N 193.290 2.365 0 40 AEAB C/C=C\CCCC(C)=O 33839816 FPXPWFLCGOFSTQ-ARJAWSKDSA-N 126.199 2.322 0 40 AEAB O[C@H]1CCC[C@H]1Nc1cccc(F)c1 37689870 LUBDYIFNLGNYFQ-MNOVXSKESA-N 195.237 2.151 0 40 AEAB CCC(CC)n1cc(C=O)c(C)n1 40931713 XLJLCGLHEUFHQB-UHFFFAOYSA-N 180.251 2.365 0 40 AEAB Clc1n[nH]c2c(Cl)nccc12 45067957 IXYZBPCFBOKPNI-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB Cc1csc(CNC(C)(C)C)n1 49805929 ZUIYCDHHOJYXSK-UHFFFAOYSA-N 184.308 2.340 0 40 AEAB Cc1cc(F)cc2[nH]c(C(=O)O)cc12 50568849 IUUOGPKUINKWJC-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB in-vitro Cc1c(Cl)ncnc1C(F)(F)F 95756173 HXNLVHINCRXDJU-UHFFFAOYSA-N 196.559 2.457 0 40 AEAB COc1cc2ccccc2nc1C=O 145706901 NEDJHAIGMHDEFU-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB C=C/C=C\CCC(=O)OCC 195757660 XUAMCTUAMASMMX-WAYWQWQTSA-N 154.209 2.072 0 40 AEAB CCCCNc1cn(CC)nc1C 256050903 GXXZMLBWWOGKSQ-UHFFFAOYSA-N 181.283 2.423 0 40 AEAB CC1(CNc2ccon2)CCC1 306370451 ITHYOLFNJYWELE-UHFFFAOYSA-N 166.224 2.277 0 40 AEAB c1cncc(COc2nccs2)c1 585650552 BHLSOPCHNFHALR-UHFFFAOYSA-N 192.243 2.117 0 40 AEAB CC[n+]1cccc2cccc(C)c21 967303 YZIXCIFVWLODNR-UHFFFAOYSA-N 172.251 2.456 0 40 AEAB Cc1cc2nnc(C)n2c2ccccc12 971285 UZKVTJNMCRNIDU-UHFFFAOYSA-N 197.241 2.499 0 40 AEAB in-vitro O=C1CC[C@H]2CCC[C@@H]1C2 1714621 JTYKTCBMGNIYBC-HTQZYQBOSA-N 138.210 2.156 0 40 AEAB CC(C)OC(=O)Nc1ccccn1 13281591 FPRYAYYONDOGNO-UHFFFAOYSA-N 180.207 2.039 0 40 AEAB C[C@](O)(c1ccccc1)c1ccncc1 17288388 NUTBZVHSUMWDCM-ZDUSSCGKSA-N 199.253 2.337 0 40 AEAB CC(C)OCc1ccc(CN)cc1 19389411 ILTZJELFPWVQJJ-UHFFFAOYSA-N 179.263 2.070 0 40 AEAB in-vitro Cc1ccccc1[C@@H](O)C1CC1 37465592 KNIQSIAZIIYPCG-NSHDSACASA-N 162.232 2.438 0 40 AEAB Nc1nc2c(F)c(F)ccc2s1 40230883 SNFPJGYGBQVSDJ-UHFFFAOYSA-N 186.186 2.157 0 40 AEAB in-vitro Cc1csc(C2CCN(C)CC2)n1 72381214 CWWPYHKCTSQHHV-UHFFFAOYSA-N 196.319 2.261 0 40 AEAB C[C@@]1(O)CCC[C@@H](C(F)(F)F)C1 82863074 JMPWQCUTPMHHRL-RNFRBKRXSA-N 182.185 2.490 0 40 AEAB in-vitro CC(C)(C)COc1ccncc1N 95098142 LRMPQHMKPWWTGA-UHFFFAOYSA-N 180.251 2.089 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2CCO)cc1 217823862 QFEXYWKVZDHTOE-NWDGAFQWSA-N 176.259 2.481 0 40 AEAB NCC1C[C@H]2CCC[C@H](C1)C2F 225799333 ANGOBKURUPZDPT-DSAQSWLYSA-N 171.259 2.110 0 40 AEAB Cc1ccc(C(=O)NC(C)C)s1 356011 YEUOMMZWUOBJMF-UHFFFAOYSA-N 183.276 2.195 0 40 AEAB O=C(Nc1ccccc1O)C1CCC1 363729 ZIOFZOGDWUYFKH-UHFFFAOYSA-N 191.230 2.131 0 40 AEAB CC(=O)c1sc(NC(C)C)nc1C 574028 QTMPHSNPKAJPKT-UHFFFAOYSA-N 198.291 2.474 0 40 AEAB COCC(=O)c1ccc(Cl)cc1 1557322 DFVRECUTZCVSSA-UHFFFAOYSA-N 184.622 2.169 0 40 AEAB in-vitro Cc1ccc2c(CCCN)c[nH]c2c1 2030303 QQOQGZDOZHUIIN-UHFFFAOYSA-N 188.274 2.368 0 40 AEAB O[C@]1(c2ccccc2)C[C@@H]2C=C[C@H]1C2 5046001 FKVIKTMLTIPULX-WXHSDQCUSA-N 186.254 2.470 0 40 AEAB O[C@@H](Cc1ccccc1)c1ccncc1 5331693 LXDIZPZKXYHNNI-ZDUSSCGKSA-N 199.253 2.358 0 40 AEAB CCCC(=O)N1CCCC[C@@H]1C 5456125 NYKALPCOAFLXAI-VIFPVBQESA-N 169.268 2.188 0 40 AEAB CN[C@@H](C)CCc1ccc(F)cc1 11631381 ASDULZHHTPAZHV-VIFPVBQESA-N 181.254 2.366 0 40 AEAB c1ccc(CC[C@@H]2NCCS2)cc1 33825008 GDAXTEJEEKLPPO-LLVKDONJSA-N 193.315 2.282 0 40 AEAB CC(=O)[C@@H]1C[C@H]1c1ccc(C)o1 34972966 LBSTUAAXJRDIMZ-DTWKUNHWSA-N 164.204 2.281 0 40 AEAB O=C(O)[C@H]1Cc2c(Cl)cccc21 38434405 HICLKCKBGFUQCW-ZETCQYMHSA-N 182.606 2.064 0 40 AEAB CCc1ccc(N)c(S)c1 38665312 DABRWGYFMWOSNL-UHFFFAOYSA-N 153.250 2.120 0 40 AEAB Cc1cc2[nH]c(=O)sc2cc1C 45237226 NXFZVNGILJWVEL-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB C[C@@H]1NCC[C@H]1Cc1ccccc1 51957211 POPKDHUVIWNVDS-JQWIXIFHSA-N 175.275 2.227 0 40 AEAB in-vitro CNC[C@@H]1C[C@H]1c1ccc(F)cc1F 54588475 LMMSSTZDXUMAQW-OIBJUYFYSA-N 197.228 2.288 0 40 AEAB CC(C)c1ccc2oc(NN)nc2c1 62521114 YGZOTAYGRIZTNY-UHFFFAOYSA-N 191.234 2.237 0 40 AEAB Nc1cc(F)ccc1C1CC1 84238499 KXJWWNLGOYGWJA-UHFFFAOYSA-N 151.184 2.285 0 40 AEAB CCC(CC)CCCNC 87174632 FKGWFWDQBCHHOA-UHFFFAOYSA-N 143.274 2.422 0 40 AEAB CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 104184499 KJKODDSNIDHCKV-BIIVOSGPSA-N 168.236 2.143 0 40 AEAB CCC[C@@H]1C[C@@H](OCC(C)C)CN1 217857661 UQTHKWQLOJEZHN-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB Cc1cc(NC(C)C)nc(C2CC2)n1 306491478 NLQFNAKYGMGVJR-UHFFFAOYSA-N 191.278 2.483 0 40 AEAB O=C(Nc1cc(Cl)ccn1)C1CC1 2772429 BURPEGYULPECNQ-UHFFFAOYSA-N 196.637 2.084 0 40 AEAB O=C1CCCCc2ccc(O)cc21 4429777 HLXSWBJLBDPTAV-UHFFFAOYSA-N 176.215 2.301 0 40 AEAB CCn1cc2c(C)cc(Cl)nc2n1 12398543 OQSODQIZOCJEFC-UHFFFAOYSA-N 195.653 2.413 0 40 AEAB CC(C)OC(=O)C1CCCC1 32216716 KDEHXGMNPBCMKK-UHFFFAOYSA-N 156.225 2.128 0 40 AEAB Cc1cccc(CCCC(=O)O)c1 36179698 ZSWOPPIBUSNCLN-UHFFFAOYSA-N 178.231 2.402 0 40 AEAB NC[C@@H]1C[C@@H]1c1ccc(Cl)cc1 41201885 DIYMKPLIASICGD-WCBMZHEXSA-N 181.666 2.402 0 40 AEAB COC(C)(C)C1(C)CC1 45070336 CIWCHYJXCKKONC-UHFFFAOYSA-N 128.215 2.212 0 40 AEAB Cc1cccc2c1NC(=O)CCS2 45946623 GRZOWGKQDXEPRN-UHFFFAOYSA-N 193.271 2.429 0 40 AEAB Nc1ccc(OC2CCC2)c(F)c1 50519024 ZMWLFXGBUMIXQI-UHFFFAOYSA-N 181.210 2.339 0 40 AEAB in-vitro O=C(O)c1[nH]c2ccccc2c1F 71790068 NBRNUWKLKQQDQS-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB Cc1cc(Cl)cc2c1NC(=O)C2 78676526 RWQFWPNJGLJEGP-UHFFFAOYSA-N 181.622 2.143 0 40 AEAB N[C@@H](CC1CCC1)c1ccccn1 83840993 ORPCKTFHUPYIKD-JTQLQIEISA-N 176.263 2.272 0 40 AEAB COCc1ccn(C2CCCC2)n1 85020319 HFDLLRIRBDPVDL-UHFFFAOYSA-N 180.251 2.145 0 40 AEAB COc1nc(N)c(C)c2ccccc12 95628568 SZBIVZONPJSIJP-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB CCc1cc(C(F)(F)F)ncc1O 199562220 PUOAUUKPHXDQCQ-UHFFFAOYSA-N 191.152 2.368 0 40 AEAB O[C@H]1CC[C@@H]2Cc3ccccc3N=C12 113257 MIZSFZKQXWERSO-KOLCDFICSA-N 187.242 2.086 0 40 AEAB C[C@@H]1CCc2c(O)ccc(O)c21 4962357 IYHCRXBWKIDLGE-ZCFIWIBFSA-N 164.204 2.148 0 40 AEAB CC(=O)c1ccccc1N1CCCC1 8701849 WILVJAAEZPIEIJ-UHFFFAOYSA-N 189.258 2.489 0 40 AEAB CCc1ccc([C@@H](C)C(=O)O)cc1 19726353 VGMCZELQCNPMQV-MRVPVSSYSA-N 178.231 2.437 0 40 AEAB in-vitro Cc1cccc(OCCCCO)c1 35650244 RVOTUUDTILWOPR-UHFFFAOYSA-N 180.247 2.146 0 40 AEAB Oc1cc(O)cc(N2CCCCC2)c1 40166200 TVAXHZFAJHFMHA-UHFFFAOYSA-N 193.246 2.088 0 40 AEAB O=C(O)C[C@@H]1C[C@H]1c1ccccc1 41199480 XOZFZEMSIZMNAD-UWVGGRQHSA-N 176.215 2.265 0 40 AEAB CC(C)[C@H](CO)c1ccc(N)cc1 57348563 DXIGCFGWSZPFNC-NSHDSACASA-N 179.263 2.001 0 40 AEAB Cc1cccc2ncoc12 62498427 JEMHCGAIQBUYDF-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB Cn1c(C=O)nc2cccc(Cl)c21 74245606 FERLZOCYNUMGHQ-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB COc1cccc(SC(C)=O)c1 95730905 BSUMOLODBDMGEB-UHFFFAOYSA-N 182.244 2.334 0 40 AEAB C[Si](C)(C)CCSCC(=O)O 196431600 WDZDMCOHOFKYKV-UHFFFAOYSA-N 192.356 2.142 0 40 AEAB CCc1ccc(CNCC(C)C)n1C 226019465 YNXDEIPDLJOQKF-UHFFFAOYSA-N 194.322 2.333 0 40 AEAB CCc1ccc(CNC2CC2)n1CC 226019777 HBPALLQTPKLHOX-UHFFFAOYSA-N 192.306 2.322 0 40 AEAB C[C@]1(CF)[C@H]2CC[C@@]1(CF)C(=O)C2 242722755 XUAKXQHLGHEVBE-UJNFCWOMSA-N 188.217 2.301 0 40 AEAB O[C@H]1CSCCc2ccccc21 1706544 BUNCZBIAEHQTPX-JTQLQIEISA-N 180.272 2.009 0 40 AEAB Cc1nc(N)sc1Cc1ccco1 3888717 FLGXEJHFTPXBSW-UHFFFAOYSA-N 194.259 2.218 0 40 AEAB Cc1c(C)n(C)c2ccc(N)cc12 6674775 QDLZBJGHQYCOQO-UHFFFAOYSA-N 174.247 2.377 0 40 AEAB CC12C[C@@H]3C[C@H](C1)CC(C(N)=O)(C3)C2 12410078 SRVYEMCYTRBUNY-LRSDLPTKSA-N 193.290 2.078 0 40 AEAB Cc1cccc(C(=O)N2CCC2)c1C 12973877 YWSBAOFIDYTDOK-UHFFFAOYSA-N 189.258 2.149 0 40 AEAB Cc1cc(C)c([C@@H](C)NN)c(C)c1 19272120 LPZQBOTUIUBIBP-SNVBAGLBSA-N 178.279 2.136 0 40 AEAB Cn1c(Cl)nnc1-c1ccccc1 19821668 GGJVSXOUFLUSKM-UHFFFAOYSA-N 193.637 2.136 0 40 AEAB in-vitro Clc1ccc([C@@]23CNC[C@@H]2C3)cc1 27554053 VLWYROJLUFPLPC-GXSJLCMTSA-N 193.677 2.201 0 40 AEAB CSc1cccnc1Cl 39240342 BJUKNAFHUOPAPJ-UHFFFAOYSA-N 159.641 2.457 0 40 AEAB in-vitro Cn1ccc(=O)c2cc(Cl)ccc21 40164085 AFQMRDXTNSITQC-UHFFFAOYSA-N 193.633 2.192 0 40 AEAB C=C(C(=O)O)c1ccc(Cl)cc1 41669276 IAXZBSWYBYZRQZ-UHFFFAOYSA-N 182.606 2.438 0 40 AEAB O=C(c1ccccc1)c1cscn1 62354407 AMCLLNBFQNCVJN-UHFFFAOYSA-N 189.239 2.374 0 40 AEAB Cc1coc(-c2cccc(N)c2)n1 70622234 LSVNEULSHINZKC-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB CSc1ncnc(Cl)c1C 82573257 RRJACBXMCOBFBI-UHFFFAOYSA-N 174.656 2.160 0 40 AEAB Cc1cc(Cl)nc(-n2cccc2)n1 95919684 WZMTWZSRVXQOHT-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB C[C@@H](O)c1cccc(C(F)(F)F)n1 218993307 RKWWXCVMKXCMKZ-RXMQYKEDSA-N 191.152 2.154 0 40 AEAB CC(C)[C@H](C)CC(C)(C)N 225947223 KIMDILAHTSEKKF-MRVPVSSYSA-N 143.274 2.406 0 40 AEAB Cc1cccc([C@@H]2C[C@@H]2[C@H](C)O)c1 242687529 ULKRSZQLEFDKMZ-WCQGTBRESA-N 176.259 2.479 0 40 AEAB c1csc(N2OC3CCC2CC3)n1 895043537 ITHZWIPXPJNSTF-UHFFFAOYSA-N 196.275 2.206 0 40 AEAB CCOC(=O)[C@@H]1C[C@@H]1c1ccccc1 330078 SRGUIJLJERBBCM-GHMZBOCLSA-N 190.242 2.353 0 40 AEAB C[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C 1672057 MNYARIILPGRTQL-SCZZXKLOSA-N 191.230 2.198 0 40 AEAB biogenic,in-vitro C[C@]12CO[C@@H]3C[C@H]1CC[C@@]32C 2566702 YYHDKTIFENWCAS-IMSYWVGJSA-N 152.237 2.212 0 40 AEAB CC1(C)Cc2c(cccc2C(=O)O)O1 4100633 NVTPSSIGWHVYGN-UHFFFAOYSA-N 192.214 2.098 0 40 AEAB in-vitro C[C@@H]1CC[C@@H](CO)[C@H](C)C1 4365438 DGEPZINOUXMMAS-HLTSFMKQSA-N 142.242 2.051 0 40 AEAB C[C@H]1CCO[C@H]([C@H]2CC=CCC2)O1 4530948 ZDSGJKVTZYQEGZ-DCAQKATOSA-N 182.263 2.494 0 40 AEAB Cc1nc(=S)[nH]c(C)c1C 6681339 WBHYXTQPYHIWBO-UHFFFAOYSA-N 154.238 2.064 0 40 AEAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1N 8602880 RBMUAGDCCJDQLE-BBBLOLIVSA-N 155.285 2.406 0 40 AEAB in-vitro Oc1nc(Cl)ccc1Cl 16123752 UGPDKBDRRLFGFD-UHFFFAOYSA-N 163.991 2.094 0 40 AEAB C/C=C\C=C\COC(=O)C(C)C 17022371 CVYBRMSQMLJGOI-SCFJQAPRSA-N 168.236 2.318 0 40 AEAB CCc1cc2c(NC)ncnc2s1 19926677 MBONDSHUFIQSSJ-UHFFFAOYSA-N 193.275 2.295 0 40 AEAB Cc1nn(-c2ccccc2)c2oncc12 32131627 AYUDUEURYQTTTB-UHFFFAOYSA-N 199.213 2.322 0 40 AEAB CC[C@H](O)c1cc(OC)cc(OC)c1 32824418 KVVMCOXXZIIDGN-NSHDSACASA-N 196.246 2.147 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1 32975898 NSASXFCSZAZNRE-XCBNKYQSSA-N 193.221 2.420 0 40 AEAB CCCCN(C)c1cc(Cl)ncn1 40431934 NXDRFPYPPUYHEG-UHFFFAOYSA-N 199.685 2.366 0 40 AEAB COc1ccc(-c2cocn2)cc1 58518696 RDTKGSYKMUXXSY-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB O=C(O)[C@@H]1C[C@H]1c1cccc(F)c1F 71372562 DMOJFERUHBBKLX-NKWVEPMBSA-N 198.168 2.153 0 40 AEAB in-vitro CC(C)(C)OC(=O)c1ccncc1 82671145 ZXAPIQZSJHLLDS-UHFFFAOYSA-N 179.219 2.037 0 40 AEAB N[C@H](CC1CCC1)c1ccccn1 83840992 ORPCKTFHUPYIKD-SNVBAGLBSA-N 176.263 2.272 0 40 AEAB Cc1cc(C=O)cnc1C1CC1 90413708 WAXLBTVLYVPUBA-UHFFFAOYSA-N 161.204 2.080 0 40 AEAB OCC(F)(F)c1ccc(Cl)cc1 95470340 KNXSIHRPENLRSE-UHFFFAOYSA-N 192.592 2.424 0 40 AEAB C1=C[C@H]2C[C@H]1[C@@H]1C=C[C@@H]2C1 104952381 BTABMLNUVPIXEM-BECAKDQMSA-N 132.206 2.385 0 40 AEAB CC(C)[C@@H](F)[C@@H]1CCCCN1 107273031 IHJCSGGPIRLABR-DTWKUNHWSA-N 159.248 2.123 0 40 AEAB Oc1cc(-c2cc(F)ccc2F)no1 157427911 KUDKHFHWAUOASD-UHFFFAOYSA-N 197.140 2.325 0 40 AEAB CC(C)(C)[C@H](O)C12CC(C1)C2 238178797 WAYNMPHDWHSQEB-ZCUBBSJVSA-N 154.253 2.194 0 40 AEAB NNc1cc2ccccc2cc1S 575444801 QZTYYLNCFLLNGT-UHFFFAOYSA-N 190.271 2.414 0 40 AEAB COCOc1c(F)cc(F)cc1F 1083799936 ASSUFLLUELDJKV-UHFFFAOYSA-N 192.136 2.087 0 40 AEAB CC(C)=C[C@H]1[C@@H](C(=O)O)C1(C)C 402760 XLOPRKKSAJMMEW-YUMQZZPRSA-N 168.236 2.309 0 40 AEAB biogenic,in-vitro c1cncc(CNC2CCCC2)c1 570736 UDEXMRQTOXSRFR-UHFFFAOYSA-N 176.263 2.114 0 40 AEAB CCOCCN[C@@H](C)[C@H](C)CC 36228318 GCCLZTSNJSKUKK-ZJUUUORDSA-N 173.300 2.047 0 40 AEAB CCc1cccc(C)c1CO 57935314 IGUNVYYAGUAHOO-UHFFFAOYSA-N 150.221 2.050 0 40 AEAB CC[C@H](O)c1ccc(=S)[nH]c1 72225675 XAMXSQLYJVNOMI-ZETCQYMHSA-N 169.249 2.188 0 40 AEAB CC(C)(C)c1csc(N)c1C(=O)O 82383684 KMCJAASYHCTLBC-UHFFFAOYSA-N 199.275 2.326 0 40 AEAB CC1(C)[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 105334369 KJKODDSNIDHCKV-FXQIFTODSA-N 168.236 2.143 0 40 AEAB FC(F)c1cc(NC2CCC2)ncn1 585384855 ZIOYTZUITBASTN-UHFFFAOYSA-N 199.204 2.379 0 40 AEAB Cc1ccn(C(C)(C)C)[o+]1 392020 ZQFPHQHAADNTGN-UHFFFAOYSA-N 140.206 2.426 0 40 AEAB CCOc1ccc(CC(C)=O)cc1 2558098 QFAYQKVAKVNBNG-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB in-vitro CCCCN1CCCC[C@@H]1CNCC 22073480 GVQCJDFKZPQIGK-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB C[C@H](N)CCc1ccccc1F 28313695 PCVGTQIIFTVRGT-QMMMGPOBSA-N 167.227 2.106 0 40 AEAB CCCCN(C)CCC1CCNCC1 34972493 OHNUDOJFMVSBKE-UHFFFAOYSA-N 198.354 2.108 0 40 AEAB CC[C@@H](O)Cc1cccc(OC)c1 40907561 SZOSMILTMGAHRJ-SNVBAGLBSA-N 180.247 2.009 0 40 AEAB CC(C)C(=O)c1ccc(C(=O)O)cc1 49806814 FLICZDVBYUMMAS-UHFFFAOYSA-N 192.214 2.224 0 40 AEAB C[C@]1(c2ccccc2F)C[C@H]1C(=O)O 52126666 YLVZNENRYLPASX-GZMMTYOYSA-N 194.205 2.188 0 40 AEAB in-vitro OC[C@H]1C[C@@H]1c1ccc(F)c(F)c1 62720251 FAUOPHWOFWXVJE-HTQZYQBOSA-N 184.185 2.061 0 40 AEAB Nc1ncc(-c2ccccc2)n1C1CC1 66111731 TVEWLQKQZJCCPB-UHFFFAOYSA-N 199.257 2.467 0 40 AEAB CC(C)CCC(=O)N1CCCCC1 70218543 OLEKOHZAOLNNGQ-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB C/C=C\C(F)(F)F 71617446 ICTYZHTZZOUENE-IHWYPQMZSA-N 110.078 2.125 0 40 AEAB Cc1cc([C@@H]2CCCCN2)ccn1 72219469 CBVOXNPYCRARBJ-NSHDSACASA-N 176.263 2.205 0 40 AEAB CC[C@H](OC)c1ccc(N)cc1 72220301 YIBAOXMFAKENBE-JTQLQIEISA-N 165.236 2.366 0 40 AEAB Cc1cc(F)ccc1C1(C(=O)O)CC1 84454569 VOOGUHAJAHPDQQ-UHFFFAOYSA-N 194.205 2.250 0 40 AEAB O=C(O)c1c[nH]c2c(F)ccc(F)c12 98091076 ZXIIHGVVOKTBED-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB CCCCN1CCCCC1 1556128 AXWLKJWVMMAXBD-UHFFFAOYSA-N 141.258 2.272 0 40 AEAB C1=CC2CCC1CC2 2040157 VIQRCOQXIHFJND-UHFFFAOYSA-N 108.184 2.363 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@@H](O)C1 3846060 ULJXKUJMXIVDOY-AEJSXWLSSA-N 156.269 2.440 0 40 AEAB endogenous,in-man CC(C)NCc1ccccc1F 10436209 KECOIFWUUTVTTN-UHFFFAOYSA-N 167.227 2.324 0 40 AEAB in-vitro Cc1nc(-c2ccccc2)oc1C=O 14988993 NIYJTYPVRBYCEZ-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB in-vitro N[C@H]1CCc2cccc(Cl)c2C1 19795705 BDYUNBDBBMNAPJ-QMMMGPOBSA-N 181.666 2.156 0 40 AEAB Nc1cc(F)ccc1OCC(F)F 20352137 UJKALWFKXCBHHF-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB Cc1sc(=O)[nH]c1-c1ccccc1 34669875 CBXOJJSMKBDRCX-UHFFFAOYSA-N 191.255 2.412 0 40 AEAB in-vitro Cc1[nH]c2ccc(F)cc2c(=O)c1C 35064862 CUARCPQOSINOMX-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB in-vitro C=CC(=O)N1CCCc2ccccc21 35092512 JYOFGCWMMXFROS-UHFFFAOYSA-N 187.242 2.152 0 40 AEAB in-vitro C[C@H](NCc1cccc(O)c1)C1CC1 35136511 BCRVUHIMXVHONU-VIFPVBQESA-N 191.274 2.280 0 40 AEAB COc1ccc(CCC(C)(C)O)cc1 39201081 SXANWNMSNYRJCK-UHFFFAOYSA-N 194.274 2.399 0 40 AEAB in-vitro Cc1cccc(C)c1SCC(=O)O 75599447 XZQUGPBWUXQQBB-UHFFFAOYSA-N 196.271 2.480 0 40 AEAB Cc1cccc([C@@H](F)C(=O)O)c1 83823235 ZERGETLUHPLMRE-MRVPVSSYSA-N 168.167 2.090 0 40 AEAB CCOc1ccc(C2CC2)cn1 90413852 BNLVXFWCNVWNRF-UHFFFAOYSA-N 163.220 2.358 0 40 AEAB COc1ccc(-n2cnc(C)c2)cc1 90547810 TVVZGOFMEFAFPH-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB Fc1cccc(F)c1Cn1ccnc1 95731874 GYGOWZFSCJIBJM-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB CCN[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@]3(CC)C2 100720801 JXABZUKPGATLHK-VPJKUYQRSA-N 165.280 2.031 0 40 AEAB CC(C)c1noc(-c2ccccn2)n1 200685280 SCXPMXLNIZJWOW-UHFFFAOYSA-N 189.218 2.255 0 40 AEAB CC(C)[C@@H]1N[C@@H](C)Cc2[nH]ccc21 223709172 WQXKMSMPJKPBFU-KWQFWETISA-N 178.279 2.246 0 40 AEAB Cc1cnn(Cc2ccccc2F)c1 335991035 GNKAWDKBPXBSOF-UHFFFAOYSA-N 190.221 2.379 0 40 AEAB CCCCOCc1ccn(CC)n1 408715357 KTKKDLONBDJYQU-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB c1csc(OC2CCCC2)n1 585651415 LVPPQUCHCMNFDQ-UHFFFAOYSA-N 169.249 2.465 0 40 AEAB CCC(=O)c1ccc(OC(C)=O)cc1 1674872 NSNRHFOGRGMKDN-UHFFFAOYSA-N 192.214 2.205 0 40 AEAB CCC[C@H](C)C(=O)CC 2034152 MVLRILUUXLBENA-ZETCQYMHSA-N 128.215 2.402 0 40 AEAB CC(C)CNc1ccc(Cl)nn1 2551032 WWKAEZGQGBNFMV-UHFFFAOYSA-N 185.658 2.198 0 40 AEAB in-vitro CO[C@@H]1C[C@@H](C)SC(SC)=N1 4491743 FYPYZXQTOXNOFP-PHDIDXHHSA-N 191.321 2.203 0 40 AEAB CC(C)(C)NC(=O)Nc1ccccn1 13281660 PWUQDQFFMPDWKB-UHFFFAOYSA-N 193.250 2.002 0 40 AEAB COc1ccc([C@@H]2C[C@@H]2[C@@H](C)O)cc1 20391949 UJVCTYJMLWDKTK-FXAINCCUSA-N 192.258 2.180 0 40 AEAB c1ccc(C[C@@H]2CCCO2)cc1 22113307 LBHBYZMERVVPBK-NSHDSACASA-N 162.232 2.408 0 40 AEAB CCn1c(=N)sc2ccccc21 32190641 JELNETBMNHYVQV-UHFFFAOYSA-N 178.260 2.202 0 40 AEAB CC(C)NC(=O)c1ccc(Cl)o1 32726831 BPZNILOGLXDTKH-UHFFFAOYSA-N 187.626 2.071 0 40 AEAB CC(=O)[C@H](C)C12CC(C1)C2 39068877 QBWCTAVXFSAWLR-GVWIPJJGSA-N 138.210 2.012 0 40 AEAB CC1(N)C2CC3CC(C2)CC1C3 40865734 ISCRIAGJXHTUGT-UHFFFAOYSA-N 165.280 2.160 0 40 AEAB c1coc(CSC2CCNCC2)c1 43501270 WJPGEJUBVSWBGV-UHFFFAOYSA-N 197.303 2.265 0 40 AEAB Fc1cnccc1-c1ccncc1 47213729 FOMVPQHAAWLPMH-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB CCCCc1nc(C(=O)OCC)co1 59101865 UCKXJFDBWVPXIC-UHFFFAOYSA-N 197.234 2.194 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1cccc(F)c1 62713963 CGKNOLNKJQLLMN-AVPPRXQKSA-N 180.222 2.310 0 40 AEAB CC1CC(N)(c2ccccc2F)C1 70068684 KDTDXWAAAUSSIU-UHFFFAOYSA-N 179.238 2.410 0 40 AEAB O=Cc1nc2cc(F)ccc2s1 74302825 OIPIPWSTKLCZOS-UHFFFAOYSA-N 181.191 2.248 0 40 AEAB in-vitro Fc1cnc(Cl)nc1C1CC1 85789039 UZJYZAYUNDJTTM-UHFFFAOYSA-N 172.590 2.147 0 40 AEAB Cc1cc(C(=O)NC2CCC2)c(C)o1 334417990 RJFYEPULJSECCL-UHFFFAOYSA-N 193.246 2.179 0 40 AEAB O=Cc1c(F)cc2cccnc2c1F 1772716629 KJTFVXVXQSJTQQ-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB C[C@H]1CC(=O)Oc2ccccc21 4530513 KMCGEYKRTBLDNR-ZETCQYMHSA-N 162.188 2.099 0 40 AEAB CCOC(=O)[C@H](C)Nc1ccccc1 5499761 FMFDWCAQDWISCD-VIFPVBQESA-N 193.246 2.050 0 40 AEAB Cc1cccc(C)c1[C@H](C)O 5782683 BFLGMBBJIHKTAY-VIFPVBQESA-N 150.221 2.357 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)NCc1cccs1 12884407 OZBMSIXVNJJSCK-APPZFPTMSA-N 195.287 2.020 0 40 AEAB Fc1nc(F)c(F)c(Cl)c1F 16159839 LLHMNSNECXJBQY-UHFFFAOYSA-N 185.507 2.291 0 40 AEAB in-vitro OCC[C@H]1C[C@@H]1c1ccccc1 38973118 IVRVDDJTISEWSZ-WDEREUQCSA-N 162.232 2.173 0 40 AEAB CC[C@H](CN)c1ccccc1F 41168129 PQKJTFFFGQSLKL-MRVPVSSYSA-N 167.227 2.278 0 40 AEAB NC[C@@H](Cc1ccccc1)C1CC1 41199277 VHPKDXJFGDKQKV-GFCCVEGCSA-N 175.275 2.214 0 40 AEAB Cc1cc(C)c2c(O)noc2c1 72209022 ZNEUIEKGLYGUKC-UHFFFAOYSA-N 163.176 2.150 0 40 AEAB Nc1cccc(C(=O)C(F)(F)F)c1 75855055 VWZINROLVVODOZ-UHFFFAOYSA-N 189.136 2.014 0 40 AEAB COc1ccccc1C1([C@@H](C)O)CC1 84352673 LPZOBHVSBFSYLV-SECBINFHSA-N 192.258 2.108 0 40 AEAB Cc1ccccc1[S@@](C)(=N)=O 138177657 YXYQWKDOYMFWKK-NSHDSACASA-N 169.249 2.030 0 40 AEAB CC(C)C1=N[C@@H](C)Cc2[nH]ccc21 223707787 NGLWOGPJZOBROM-QMMMGPOBSA-N 176.263 2.404 0 40 AEAB COc1cccc(CCF)c1OC 225741823 CHCQPKGNXQSBLC-UHFFFAOYSA-N 184.210 2.216 0 40 AEAB CC1=CC[C@H](C2OCCO2)[C@@H](C)C1 2589682 BXFGKPXLIYETAH-UWVGGRQHSA-N 182.263 2.352 0 40 AEAB C[C@H]1NC(=O)O[C@@]1(C)c1ccccc1 5064353 BMVOTYCYYDLWOF-LDYMZIIASA-N 191.230 2.030 0 40 AEAB Cc1cnc2cc(F)c(F)cc2n1 5748673 GXWLPJIHJFOSQC-UHFFFAOYSA-N 180.157 2.216 0 40 AEAB C/C(=C/[C@@H](C)O)c1ccccc1 12402999 DRMHGFSCWAEOSK-HSTULFTRSA-N 162.232 2.471 0 40 AEAB Cc1cc(CO)ccc1Cl 15441128 ZVUKRMJKVDIQAC-UHFFFAOYSA-N 156.612 2.141 0 40 AEAB in-vitro Cc1cccc2cc(C=O)n(C)c12 16941670 TVTBOKKHQFWRKY-UHFFFAOYSA-N 173.215 2.299 0 40 AEAB Cc1cccc([C@H]2C[C@H]2[C@@H](C)N)c1 20392034 CVLBTLKIZRFOFZ-ADEWGFFLSA-N 175.275 2.446 0 40 AEAB COc1ccccc1[C@H]1C[C@H]1C(C)=O 20594373 SWFLCIUKEMWHPD-WDEREUQCSA-N 190.242 2.388 0 40 AEAB CCn1ccc(=O)c2cc(F)ccc21 40164115 UOWWUCLWDXYWLJ-UHFFFAOYSA-N 191.205 2.161 0 40 AEAB COc1cc(F)c(F)cc1C(C)=O 43502060 XUEZTIPMERNXKC-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB CCc1cccc(C)c1CC(=O)O 57936097 QAWYZDHDVDZFRE-UHFFFAOYSA-N 178.231 2.185 0 40 AEAB Cc1ccccc1-c1cc(CN)on1 58520697 WVMGVFWZPDICRK-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB CNc1cccc2cc[nH]c12 71617467 LYOYVUJDZOTVSM-UHFFFAOYSA-N 146.193 2.210 0 40 AEAB NC[C@H](CC(=O)O)C1CCCCCC1 85114089 RLEOSWLJODDSMF-JTQLQIEISA-N 199.294 2.006 0 40 AEAB Cc1sc(C(=O)O)cc1Cl 85393266 QMWGBBDFKNSQIY-UHFFFAOYSA-N 176.624 2.408 0 40 AEAB O=C(O)CCCSC(F)(F)F 95918280 MLOGLRNUTMXSEX-UHFFFAOYSA-N 188.170 2.104 0 40 AEAB COc1ccccc1-c1cc(O)no1 96529640 JREYUKQZTSKKAQ-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB O=C1[C@H]2CC3C[C@H]1CC(F)(C3)C2 100258710 ZBDVRJNXUKDRAZ-VHSUDJNHSA-N 168.211 2.104 0 40 AEAB O=C1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 247813139 BYLLPDFBHUIPKF-XSPKLOCKSA-N 150.221 2.012 0 40 AEAB in-vitro CCCC[C@H](CC)CNC(C)=O 1583165 JEDBAYWLBQPWKB-JTQLQIEISA-N 171.284 2.339 0 40 AEAB CC(C)(C)[C@H]1CCC(=O)C1 2032338 YNZLLBXTQLRISL-ZETCQYMHSA-N 140.226 2.402 0 40 AEAB in-vitro CC(=O)[C@@H]1C[C@H]2CC(C)(C)[C@@H]1CC2=O 4141251 VQLRIBXOLZWCTH-LPEHRKFASA-N 194.274 2.217 0 40 AEAB CSC1=N[C@@H](C)CC=C1C 5723335 VSJKRKIVXQQEFM-ZETCQYMHSA-N 155.266 2.486 0 40 AEAB CCOc1ccc(CC[C@H](C)N)cc1 9280637 OSURPOXGUBEEER-JTQLQIEISA-N 193.290 2.365 0 40 AEAB NCc1ccccc1-c1nccs1 11886340 SOPXHMDTSKNCPC-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB Cc1cc2ccncc2o1 32155449 CNBASZQNOKRYDU-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB Cc1ccc2sc(CCN)nc2c1 37204432 KFDHRTHLDZZVBT-UHFFFAOYSA-N 192.287 2.106 0 40 AEAB Cc1ccc(C[C@@H](C)C(=O)O)s1 39247268 XZWLIJWZLVOVSJ-ZCFIWIBFSA-N 184.260 2.320 0 40 AEAB COc1ccc(C(F)F)cc1C=O 40449173 UXFCUJAEFTZBMO-UHFFFAOYSA-N 186.157 2.445 0 40 AEAB CC(=O)c1cnc(C2CC2)s1 54159106 SBBIVEIUMGKIQH-UHFFFAOYSA-N 167.233 2.223 0 40 AEAB in-vitro CC(C)C(=O)N(C)C1CCCC1 58277840 SRZMTORSYKRRIZ-UHFFFAOYSA-N 169.268 2.043 0 40 AEAB F/C=C(/F)Br 64370193 YQPBMUIOKYTYDS-OWOJBTEDSA-N 142.930 2.119 0 40 AEAB CCC[C@H](CCCNC1CC1)OC 85396492 SJUNZCWXCVXGNI-LLVKDONJSA-N 185.311 2.334 0 40 AEAB Cc1cc(F)c2ocnc2c1 97463384 WSACHCLCAIROOL-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB NCC1(COCC2CCCCC2)CC1 217798222 PVVNIFQYTVXLDL-UHFFFAOYSA-N 197.322 2.322 0 40 AEAB CC(C)=CCN[C@@H]1CSC1(C)C 306225065 DXBJRFOSQBCGGN-SECBINFHSA-N 185.336 2.436 0 40 AEAB CCc1nn2c(C)cc(C)nc2c1C 237626 YZCCTZFECDDPKL-UHFFFAOYSA-N 189.262 2.217 0 40 AEAB Fc1ccc(-c2csnn2)cc1 1383126 WNOHTWCWFQFJIO-UHFFFAOYSA-N 180.207 2.344 0 40 AEAB O=C(O)c1c(Cl)nsc1Cl 1737194 WKAITTMZJQQYEI-UHFFFAOYSA-N 198.030 2.148 0 40 AEAB FC(F)(Cl)Cl 8214541 PXBRQCKWGAHEHS-UHFFFAOYSA-N 120.913 2.014 0 40 AEAB endogenous,in-man COc1ccc(CC2(N)CCC2)cc1 16916798 BEEXFDLLLPAPKD-UHFFFAOYSA-N 191.274 2.119 0 40 AEAB C[C@@H](NC1CC1)c1ccco1 22219554 KKEABNOYKSGCRM-SSDOTTSWSA-N 151.209 2.093 0 40 AEAB in-vitro C/C=C(\C)c1cc(OC)cc(=O)o1 34382841 HOXZLCMLRLXRIN-QPJJXVBHSA-N 180.203 2.072 0 40 AEAB O=C1CCCCC[C@@H]1Cn1ccnc1 34927162 WYLQXPPYMXYHKB-SNVBAGLBSA-N 192.262 2.033 0 40 AEAB in-vitro CCOc1ccc(C2(N)CCC2)cc1 36906461 RDRYLPTTWVMTSF-UHFFFAOYSA-N 191.274 2.423 0 40 AEAB CCC[C@@H](C)CNC1CCN(C)CC1 37267039 KSSGNUFDNXJFKB-LLVKDONJSA-N 198.354 2.106 0 40 AEAB CCC(CC)C[C@@H]1CCNC1 42784159 OQHVZYFLWMHQSX-JTQLQIEISA-N 155.285 2.422 0 40 AEAB Cc1c[nH]c2c(C)cccc2c1=O 71489928 KLHHEEHMFWOUKR-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB in-vitro COc1cc([C@H](C)O)cc(F)c1F 95729040 UWLUXYSJFGYCQU-YFKPBYRVSA-N 188.173 2.027 0 40 AEAB C=Cc1cnn2ccc(C)cc12 96509228 XRCXGTXGUASEOQ-UHFFFAOYSA-N 158.204 2.286 0 40 AEAB F[C@@H]1CNCC[C@@H]1c1ccccc1 107275006 RTERFKJZGYQKJT-GHMZBOCLSA-N 179.238 2.102 0 40 AEAB Clc1ccc2[nH]nc(Cl)c2n1 1690141696 QEJQTCFSLYQMJT-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB O=C1CC[C@@H](c2ccccc2)CCN1 1593274 STAHPHVAVALBIH-LLVKDONJSA-N 189.258 2.070 0 40 AEAB in-vitro CCCCC(N)(CO)CCCC 2599117 RDEFHGRTIKHVTK-UHFFFAOYSA-N 173.300 2.057 0 40 AEAB in-vitro c1csc(CNC[C@@H]2CCCO2)c1 4206580 XLBLINMXRABVKF-VIFPVBQESA-N 197.303 2.017 0 40 AEAB in-vitro COC1=CCC=C(C)C1 5457411 JHXCCDQIOYRZIM-UHFFFAOYSA-N 124.183 2.257 0 40 AEAB O=C1COc2ccc3ccccc3c2N1 5935182 PWEJJSREWZMHGC-UHFFFAOYSA-N 199.209 2.171 0 40 AEAB Cc1ccc(Cl)cc1NCC(=O)O 8730571 SKJKWPINWABDJK-UHFFFAOYSA-N 199.637 2.145 0 40 AEAB Oc1ccc2[nH]c3cnccc3c2c1 14684212 ZJFQROWBHQUHHK-UHFFFAOYSA-N 184.198 2.422 0 40 AEAB CCCCNC(=O)Nc1cccnc1 15554562 FTSUPWZVICMCHA-UHFFFAOYSA-N 193.250 2.003 0 40 AEAB [O-][n+]1cc2ccccc2cc1Cl 22114779 IAZNEBKJQPVSHO-UHFFFAOYSA-N 179.606 2.127 0 40 AEAB Cc1ccc2c(C=O)cn(C)c2c1 30714360 VFOVAOMIZCNUDY-UHFFFAOYSA-N 173.215 2.299 0 40 AEAB in-vitro NCCCCOC1CCCCCC1 40227854 IAVVRCMXODKEKL-UHFFFAOYSA-N 185.311 2.465 0 40 AEAB in-vitro C1CCC(C2CCNCC2)C1 62951090 FIRPDCXAJWUFOK-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB in-vitro COC1=N[C@@H]2C=C[C@H]1CC[C@@H]1C[C@H]21 71785482 ZRFHWTXEWCKCIP-DOLQZWNJSA-N 177.247 2.016 0 40 AEAB Cc1ccc2c(C)c(C(=O)O)[nH]c2c1 82588268 HHRRYJZOCLMVHF-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB in-vitro CCC/C=C\OCC 83315739 CAZZAKUBLDUZNK-SREVYHEPSA-N 114.188 2.337 0 40 AEAB O=C(O)c1ccc2c(F)cccc2n1 85399054 RTVUNKIAMQMWTL-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB Nc1cc(Cl)ccc1OCCF 87774120 RPGXWEWPNSSLNK-UHFFFAOYSA-N 189.617 2.271 0 40 AEAB COC(=O)c1ccc(F)c(F)c1C 95932068 RKSMUWMDZDLGGA-UHFFFAOYSA-N 186.157 2.060 0 40 AEAB in-vitro C[C@@H]1C[C@H](N[C@H](C)CO)CC(C)(C)C1 101592998 SSQNAQHRWHEJPL-MXWKQRLJSA-N 199.338 2.172 0 40 AEAB CCC(=O)CC(=O)c1cccs1 104467516 CCIGLWJLWGCUMS-UHFFFAOYSA-N 182.244 2.300 0 40 AEAB CCCNCc1cc(C(C)C)nn1C 256050066 CMTMJFCNFZTGAW-UHFFFAOYSA-N 195.310 2.043 0 40 AEAB CC(C)[C@@H]1COC([C@H]2C=CCC2)=N1 1857524218 RZLWHQYOTDRMNX-UWVGGRQHSA-N 179.263 2.406 0 40 AEAB CCOc1ccc(OC)c(OC)c1 2567868 MNKBMHJHUPHFMR-UHFFFAOYSA-N 182.219 2.103 0 40 AEAB C[C@H](CN)Cc1ccc(Cl)cc1 11975030 NEHVJAIUVSDWOR-QMMMGPOBSA-N 183.682 2.477 0 40 AEAB CCCCOc1ccc(C(=N)N)cc1 19438487 SQOXELSMFMHGED-UHFFFAOYSA-N 192.262 2.150 0 40 AEAB CCOC(=O)c1cc2ncccc2o1 32302487 KTVMKZKEGWOHBO-UHFFFAOYSA-N 191.186 2.005 0 40 AEAB COc1ccccc1CCNC(C)C 36154506 UMHOMPHRASIYBE-UHFFFAOYSA-N 193.290 2.236 0 40 AEAB Fc1ccc(-c2cocn2)cc1 39088993 BYQONSONZKLLCH-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB Cc1ccc2c(N)c(F)ccc2n1 39289369 YOQADHGBMFCUMX-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB C1CCCC(OC2CCNCC2)CC1 40228099 MNWVIEQUJIVXMW-UHFFFAOYSA-N 197.322 2.478 0 40 AEAB in-vitro CCC(=O)[C@H]1CCCCCC1=O 43651196 VWTVVZPXOPVZGO-MRVPVSSYSA-N 168.236 2.115 0 40 AEAB CC(C)C1CCC(NC[C@H](C)O)CC1 54554806 LNYJHEBNKARSCJ-UNXYVOJBSA-N 199.338 2.172 0 40 AEAB NN[C@@H]1CCCC[C@H]1c1ccccc1 62567512 NSYGJTNLXWPPCJ-NWDGAFQWSA-N 190.290 2.176 0 40 AEAB Cc1cnn(-c2ccc(Cl)cn2)c1 85316428 ORDKCOSVKKZUCU-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB C[C@@H]1[C@H](N)C[C@@H]2C[C@H]1C2(C)C 90569193 VPTSZLVPZCTAHZ-RBXMUDONSA-N 153.269 2.016 0 40 AEAB in-vitro CC(C)(C)c1cnc(Cl)cn1 95761782 LXMMDWCXWMPCOQ-UHFFFAOYSA-N 170.643 2.428 0 40 AEAB CCCCCCOC1CC2(CNC2)C1 96509144 WTMNRBYVWOYKJH-UHFFFAOYSA-N 197.322 2.335 0 40 AEAB COc1cc2nc(N)sc2cc1F 165190082 GWFUCUXXHYVFKV-UHFFFAOYSA-N 198.222 2.026 0 40 AEAB CCCCNCc1ccc(C)[nH]1 226018698 IBVLTAKCRPDAAV-UHFFFAOYSA-N 166.268 2.213 0 40 AEAB Brc1c[nH]c(C2CC2)n1 237981440 RWFHKTLGXJYMKW-UHFFFAOYSA-N 187.040 2.050 0 40 AEAB Cc1nnc(N(C)CC2CCC2)s1 306820677 DSMWAADKJCQWEZ-UHFFFAOYSA-N 197.307 2.083 0 40 AEAB Cc1[nH]c2c(O)ccc(O)c2c1C 1686243 JXPBYUPGGBUHPU-UHFFFAOYSA-N 177.203 2.196 0 40 AEAB CC(=O)N(C)[C@H](C)Cc1ccccc1 2159862 XCLNTWGFRQKLDT-SNVBAGLBSA-N 191.274 2.096 0 40 AEAB CC[C@@H](C)[C@@H](CC)OC(C)=O 5922586 IAGFRJOWIZRHRV-VXNVDRBHSA-N 158.241 2.374 0 40 AEAB CC[C@H](O)c1nc2ccccc2[nH]1 8025681 VWVCKMRVMBKZSZ-VIFPVBQESA-N 176.219 2.006 0 40 AEAB in-vitro COc1cccc([C@@H]2C[C@H]2C(C)=O)c1 20594358 XUQUGMXSCIEFJG-RYUDHWBXSA-N 190.242 2.388 0 40 AEAB CCC1(CC)CCC1=O 34275930 QWJVGOPQOXGVSW-UHFFFAOYSA-N 126.199 2.156 0 40 AEAB CC(C)[C@]12CC[C@](C)(O)[C@H]1C2 44559473 KXSDPILWMGFJMM-KXUCPTDWSA-N 154.253 2.194 0 40 AEAB biogenic,in-vitro Cc1[nH]nc(-c2ccccc2)c1C=O 49806050 ZCXGFSPWJFVKHP-UHFFFAOYSA-N 186.214 2.198 0 40 AEAB COc1c(C)cc(C[C@H](C)O)cc1C 84286734 AHJCJFWXVQTYOQ-JTQLQIEISA-N 194.274 2.235 0 40 AEAB CNCc1ccc(C)cc1Cl 84442556 BOMSVYBUAAVQOJ-UHFFFAOYSA-N 169.655 2.368 0 40 AEAB O[C@@H]1CCC12CCCCC2 95836102 WLHWEINRWBMYSP-MRVPVSSYSA-N 140.226 2.092 0 40 AEAB C=C(OCC)[Si](C)(C)C 169956758 HOWKEIKHKKBKLE-UHFFFAOYSA-N 144.290 2.414 0 40 AEAB in-vitro CC[Si](C)CC 195814992 JQZUMFHYRULBEN-UHFFFAOYSA-N 101.245 2.151 0 40 AEAB CCCC[C@H]1C[C@H](O)CN1C(C)C 217880453 SIZFEMMXJFRNBW-QWRGUYRKSA-N 185.311 2.020 0 40 AEAB F[C@@H]1CCC[C@H]1Nc1ccccn1 585297916 MEEGZJLHSWLULV-RKDXNWHRSA-N 180.226 2.384 0 40 AEAB CSc1c(CO)ccc(C)c1F 725325983 NVKNRWCADITHBU-UHFFFAOYSA-N 186.251 2.348 0 40 AEAB O=C1C=CSc2ccccc2N1 1614187 PPQXADXGECUTFI-UHFFFAOYSA-N 177.228 2.245 0 40 AEAB CC(=O)Cc1c(C)cccc1C 2558095 SOHMASPUPRXIGJ-UHFFFAOYSA-N 162.232 2.435 0 40 AEAB Cc1cccc([C@H](C)O)c1C 6071660 WJDKWRSEFKVTIE-VIFPVBQESA-N 150.221 2.357 0 40 AEAB CCCNC(=O)CCc1ccccc1 6138657 IYWLQMRIMWEQQC-UHFFFAOYSA-N 191.274 2.145 0 40 AEAB C[C@@H]1C[C@H]1C(=O)NCC1CCCCC1 12972298 FLLVCMFAGYUFJG-MWLCHTKSSA-N 195.306 2.339 0 40 AEAB Nc1ccc(-c2cccnc2)s1 13607168 NQVNWLWVULSZAV-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro CCCC/C=C/C=C\CO 14614329 NCPWFIVLKCFWSP-MDAAKZFYSA-N 140.226 2.281 0 40 AEAB CCNCc1cccc2cccnc12 20084514 DPOGJBCGXUNDNM-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB C[C@@H]1CCCC[C@H]1NC1CC1 22144326 MQBABLCKMOESHI-PSASIEDQSA-N 153.269 2.317 0 40 AEAB Cc1cc(C(=O)O)c(C)n1CC1CC1 22212771 IRPSDSAYDMWHCN-UHFFFAOYSA-N 193.246 2.213 0 40 AEAB in-vitro Cc1cccc(-c2cc(CO)no2)c1 26547733 PMBXOQZLBHAHAR-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB CCN(CC)C(=O)c1cc(C)oc1C 32719822 SIDOLLMOSSHQGR-UHFFFAOYSA-N 195.262 2.378 0 40 AEAB CCC[C@H](C)N[C@H]1CCCC[C@@H]1O 37490775 CXBGJKXCXOOKHA-DCAQKATOSA-N 185.311 2.068 0 40 AEAB CC(C)COC(=O)c1ccco1 37625095 HREPSLLONKRVKD-UHFFFAOYSA-N 168.192 2.092 0 40 AEAB O=c1ccoc(-c2ccccc2)c1 39236198 UFECLJRYNAOWOI-UHFFFAOYSA-N 172.183 2.307 0 40 AEAB O[C@H]1CCCc2cc(F)ccc21 39269583 MGGXOEPZSHISLF-JTQLQIEISA-N 166.195 2.195 0 40 AEAB in-vitro C[C@@H]1CCCC[C@@]1(O)C(F)(F)F 43367809 OZRKZYZFYUFGLK-RQJHMYQMSA-N 182.185 2.490 0 40 AEAB COC(=O)[C@H](C)c1ccc(F)cc1 52233147 HRSNKYJSOMIHNH-SSDOTTSWSA-N 182.194 2.102 0 40 AEAB COc1ccc(F)c(C(C)=O)c1F 71867248 ABYCRPRVOGSMLF-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB O=Cc1cscc1C1CC1 82326634 LWMFOALMJRVKQG-UHFFFAOYSA-N 152.218 2.438 0 40 AEAB COc1cc2[nH]cc(C)c2cc1OC 82588453 UYHVUAGEHUNBHI-UHFFFAOYSA-N 191.230 2.494 0 40 AEAB Nc1cccc2oc(C(F)F)nc12 83137657 MZQCDABAAXPVMH-UHFFFAOYSA-N 184.145 2.348 0 40 AEAB CC(C)[C@@]12C[C@H](O)[C@@H](C)[C@H]1C2 100638523 DZVXRFMREAADPP-QCLAVDOMSA-N 154.253 2.049 0 40 AEAB in-man FC(F)c1cnc2ccccn12 107256329 NAXIHDIAFKGPBA-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]2CN 218262979 LOOLODWQRYYSIH-XKSSXDPKSA-N 153.269 2.017 0 40 AEAB COc1ccc(-c2cc[nH]n2)cc1C 225403047 ATWWEQZFMHSSMB-UHFFFAOYSA-N 188.230 2.394 0 40 AEAB CCOCc1ccn(CC(C)C)n1 408715470 QJOWTINEVWVJTM-UHFFFAOYSA-N 182.267 2.076 0 40 AEAB C[C@H]1CC[C@H](CO)[C@@H](C)C1 1295991 DGEPZINOUXMMAS-XHNCKOQMSA-N 142.242 2.051 0 40 AEAB O=C1C[C@@H]2CCc3ccccc3[C@@H]2O1 3848144 SPIQECUWVNSJAX-JOYOIKCWSA-N 188.226 2.237 0 40 AEAB CC/C(=C\c1ccco1)C(=O)O 8618556 LDXXMHPOEMZKRJ-VOTSOKGWSA-N 166.176 2.158 0 40 AEAB O=Cc1ccc(-c2cccnc2)o1 12480833 UAFODGXPXFMOJK-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB in-vitro CCCc1cc(OC)c(O)c(OC)c1 32162511 YHEWWEXPVKCVFY-UHFFFAOYSA-N 196.246 2.362 0 40 AEAB endogenous,in-man COc1ccc([C@H]2C[C@@H]2[C@H](C)N)cc1 36056693 JPCICFQEDATLIX-XXILOJSOSA-N 191.274 2.146 0 40 AEAB CCCC1(N)CCCC1 37376652 NGCNLWXCPKBKNN-UHFFFAOYSA-N 127.231 2.058 0 40 AEAB CC(C)O[C@@H](CO)c1ccccc1 38916367 FTWWTXHODUZHTI-NSHDSACASA-N 180.247 2.145 0 40 AEAB C[C@@H]1NCCc2ccc(F)cc21 39366072 BVLWMCKKBJGKBK-ZETCQYMHSA-N 165.211 2.032 0 40 AEAB in-vitro Cc1ccnc([C@@H]2CCCN2C)c1 72211171 VAKMILGVOAJOQL-NSHDSACASA-N 176.263 2.157 0 40 AEAB O=C(O)c1nccc2cccc(F)c12 74273696 SIOFYZBIFCNSBR-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CCCOc1ccc(C)cc1CCO 83231121 VFDMVSVRQSVYMM-UHFFFAOYSA-N 194.274 2.319 0 40 AEAB O=C(O)/C(S)=C/c1ccccc1 100101471 NAEHAPZYAHRUTE-VURMDHGXSA-N 180.228 2.042 0 40 AEAB CC(C)CCO[C@H]1CN[C@@H](C(C)C)C1 217860410 HSHYOSMDXKJTAL-VXGBXAGGSA-N 199.338 2.436 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2[C@@H](C)N1C 223714230 DBBXAJQGKRYZON-RKDXNWHRSA-N 178.279 2.342 0 40 AEAB CC(C)CNc1cc(C2CC2)nn1C 256054875 YDJOBIJODAOSER-UHFFFAOYSA-N 193.294 2.365 0 40 AEAB CC1(C)/C(=C/CO)[C@H]2CC[C@@H]1C2 1561963 JGDHOHFQJJATNG-MSQCDERJSA-N 166.264 2.361 0 40 AEAB COc1ccc2c(c1)C(=O)[C@H](C)C2 2041893 VXKMGRRBRAIZKF-SSDOTTSWSA-N 176.215 2.070 0 40 AEAB CC(C)CC(=O)Nc1nccs1 3079729 HVDIOPXCFGNGFE-UHFFFAOYSA-N 184.264 2.128 0 40 AEAB C[C@@H](F)C(=O)c1ccccc1 5751111 RWELYCYPEFUDEH-SSDOTTSWSA-N 152.168 2.227 0 40 AEAB Nc1cc(-c2c[nH]c3ccccc23)[nH]n1 11735097 KJDIPMWYSLNOSG-UHFFFAOYSA-N 198.229 2.140 0 40 AEAB NC[C@@H]1CCCC[C@H]1C1CC1 17918150 YELFOQKIAVXWPJ-UWVGGRQHSA-N 153.269 2.162 0 40 AEAB O=C(O)c1cccc2cccc(O)c12 32209210 SHOOSJLGRQTMFC-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB CCC1CCC(CO)CC1 33605234 YSQZCEWPPUAANL-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB Clc1nccc(-c2ccoc2)n1 34355165 BECZUXNGJBNYHP-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB C[C@@]1(c2ccccc2Cl)C[C@@H]1N 52126481 QKTFYTDULQXOHA-UWVGGRQHSA-N 181.666 2.329 0 40 AEAB in-vitro Oc1cc(-c2c(F)cccc2F)no1 71976586 ZCUSCQUEVZCQBZ-UHFFFAOYSA-N 197.140 2.325 0 40 AEAB Cc1cc([C@H](C)O)cnc1Cl 72225861 RHXBBKBHWLKUGY-LURJTMIESA-N 171.627 2.097 0 40 AEAB CO[C@@H](C)c1ncc(C)c(Cl)n1 96529024 CPRNECRKJKRDCA-LURJTMIESA-N 186.642 2.146 0 40 AEAB CC[C@@]12CC[C@H](CC1=O)C2 100158715 VNBUGZMWZGUKGH-APPZFPTMSA-N 138.210 2.156 0 40 AEAB Cc1cnccc1C(=O)C1CCC1 161305000 XVJFIWLPZJYQDO-UHFFFAOYSA-N 175.231 2.373 0 40 AEAB CC[C@H]1C[C@@H](OCCC(C)C)CN1 217859481 PIEKYRRNQAAQJE-WDEREUQCSA-N 185.311 2.190 0 40 AEAB O=C(O)C=C1CCC(F)(F)CC1 222368433 NFTAXPHUCUUMAL-UHFFFAOYSA-N 176.162 2.207 0 40 AEAB c1csc(-c2cn[nH]c2)c1 334183 KSBRNWDGHQJMGT-UHFFFAOYSA-N 150.206 2.138 0 40 AEAB CC(C)N1Cc2ccccc2C1 1995732 CASMFKWYZWCAOH-UHFFFAOYSA-N 161.248 2.411 0 40 AEAB CN(C)C[C@@]1(C)CC(=O)CC(C)(C)C1 2047904 RTUPOZBAQDNRBC-LBPRGKRZSA-N 197.322 2.334 0 40 AEAB CC1=[N+]2CCCC[C@@H]2CCC1 4958308 RVRAHASPZVFQFO-SNVBAGLBSA-N 152.261 2.196 0 40 AEAB Cc1ccc(C(=O)NCC2CC2)cc1 12937722 PWALCUPENMCSFE-UHFFFAOYSA-N 189.258 2.135 0 40 AEAB O=C1CCC[C@@H](C2CC2)C1 18880442 GJQMLFXHNWCZLS-MRVPVSSYSA-N 138.210 2.156 0 40 AEAB in-vitro O[C@@H]1CCc2ccc(Cl)cc21 19727073 IVDNEJBOKXINDZ-SECBINFHSA-N 168.623 2.320 0 40 AEAB in-vitro O=C(O)c1c[nH]cc1-c1ccsc1 20357778 OWHUOHUVAKSDDI-UHFFFAOYSA-N 193.227 2.441 0 40 AEAB Cc1cc2c(N(C)C)ncnc2s1 28162527 GNWUTLLNSLDIOJ-UHFFFAOYSA-N 193.275 2.066 0 40 AEAB Cc1ccc([C@H]2C[C@H]2C(=O)O)s1 37381096 FQKROEPGEPPLKM-NKWVEPMBSA-N 182.244 2.245 0 40 AEAB Cc1oc2cc(C(=O)O)[nH]c2c1C 40834393 GLXWNFBYRBJQAP-UHFFFAOYSA-N 179.175 2.076 0 40 AEAB NCCCc1cc2ccccc2o1 44279520 XNKKWHQEZWRCQY-UHFFFAOYSA-N 175.231 2.324 0 40 AEAB Nc1cccc(-c2ccncc2)c1F 47212803 MROSAQJHFVTINQ-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CC(C)(C)c1cc(O)ccc1C(=O)O 59561002 KWUPBWNLCARUJV-UHFFFAOYSA-N 194.230 2.388 0 40 AEAB OC[C@@H]1C[C@H]1c1ccc(F)c(F)c1 62720253 FAUOPHWOFWXVJE-YUMQZZPRSA-N 184.185 2.061 0 40 AEAB CCCN[C@H]1C[C@H](OCC)C1(C)C 68577429 LWQXKQVCJVERMY-UWVGGRQHSA-N 185.311 2.190 0 40 AEAB in-vitro Cc1cc([C@@H]2CCCN2)cnc1Cl 72217763 AQRIGFVIKRKWKK-VIFPVBQESA-N 196.681 2.468 0 40 AEAB CC(=O)c1sc(Cl)nc1C 82021182 JBKAOWGYPFNURU-UHFFFAOYSA-N 175.640 2.308 0 40 AEAB in-vitro C[C@H]1CCN(Cc2ccccc2)C1=O 82074635 KHABMOXCEDCYAU-JTQLQIEISA-N 189.258 2.055 0 40 AEAB CCOc1cc(C)ccc1[C@H](C)N 82501950 SKKQILPEWAAZTP-VIFPVBQESA-N 179.263 2.413 0 40 AEAB O=C(O)c1cccc(C2CCC2)n1 95483719 AHWPLVADYFRELA-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB CC(C)Oc1cccc(C[C@H](C)O)c1 96543455 VLMVCTASYCFQAZ-JTQLQIEISA-N 194.274 2.397 0 40 AEAB CC(C)(C)OC(=O)C1CC(F)(F)C1 97758731 OZPULKRYCWPXKS-UHFFFAOYSA-N 192.205 2.373 0 40 AEAB O=C1[C@@H]2CC[C@@H]1Cc1ccccc1C2 100455955 CMCAOQYLMULHEZ-VXGBXAGGSA-N 186.254 2.381 0 40 AEAB Nc1cc(-c2cc3ccccc3[nH]2)n[nH]1 225970690 LTPHMFIISMQQGX-UHFFFAOYSA-N 198.229 2.140 0 40 AEAB CC(C)=CCOc1ccncc1 306541967 UNIRBWAKMRMIDR-UHFFFAOYSA-N 163.220 2.427 0 40 AEAB O=C(C1CC=CC1)N1CCC=C(F)C1 334310509 JIORCRBZMXRWQM-UHFFFAOYSA-N 195.237 2.038 0 40 AEAB C[C@H]1OC(Cc2ccccc2)O[C@@H]1C 1622033 VMVFTCHLZRRVDJ-NXEZZACHSA-N 192.258 2.379 0 40 AEAB endogenous,world CC1=C[C@](C)(O)c2ccccc21 3848256 OLTGBBZNDCRRFH-NSHDSACASA-N 160.216 2.311 0 40 AEAB Cc1n[nH]c2cc(F)ccc12 3913595 JTHZUSWLNCPZLX-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB in-vitro CC[C@@H](NN)c1cccc(Cl)c1 19266804 JCROPCLFINEKQL-SECBINFHSA-N 184.670 2.254 0 40 AEAB CC[C@@H](C)n1ncc(N)c1C1CC1 20314701 ARUDVOYVLYHRHZ-SSDOTTSWSA-N 179.267 2.314 0 40 AEAB in-vitro CC(C)O[C@H]1CCCCC[C@@H]1N 54036221 BAVZGQJPMLRYFK-UWVGGRQHSA-N 171.284 2.071 0 40 AEAB Clc1ccc(SC2CNC2)cc1 54931744 ZUJQOVITJCKCGM-UHFFFAOYSA-N 199.706 2.404 0 40 AEAB COc1ccc(C)c(C(=O)O)c1C 59034105 BBGIKTJUEZDSSP-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB OCCCCc1cccc(F)c1 70769924 LMFAMMHYNBXWBC-UHFFFAOYSA-N 168.211 2.141 0 40 AEAB Nc1ccc2c(C(=O)O)cccc2c1 71256624 CKSZZOAKPXZMAT-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB FC(F)=CC(F)F 71617791 BNYODXFAOQCIIO-UHFFFAOYSA-N 114.041 2.032 0 40 AEAB in-vitro NC1C[C@H]2CCCCC[C@@H]2C1 76589849 JCGCPPRVIBZTNS-RKDXNWHRSA-N 153.269 2.304 0 40 AEAB c1cncc(NCC2CCC2)c1 87584444 XOPXNEFSDYILQD-UHFFFAOYSA-N 162.236 2.294 0 40 AEAB CC1(C)CC(=O)CC1(C)C 140098819 DEMDAOTZMLQKIF-UHFFFAOYSA-N 140.226 2.402 0 40 AEAB OC(C1CC1)(C1CC1)C(F)(F)F 306204597 QDSWYZPZBZHRHZ-UHFFFAOYSA-N 180.169 2.100 0 40 AEAB C/C=C/C1N(C)c2ccccc2N1C 392394 DJLPQRFPSAZDPN-QPJJXVBHSA-N 188.274 2.475 0 40 AEAB CCCCCC[C@@H](O)CC(C)=O 2045225 RXHDNXZELWCLRL-SNVBAGLBSA-N 172.268 2.297 0 40 AEAB COc1nccnc1CCCC(C)C 5759053 HQNJHPJFKOLFHC-UHFFFAOYSA-N 194.278 2.464 0 40 AEAB CCN[C@@H]1CCCC[C@@H]1C 19479331 UCFBHIZLPWZXBO-DTWKUNHWSA-N 141.258 2.175 0 40 AEAB in-vitro Fc1ccccc1CNCC1CC1 19885055 SPZLDRRWVOAIGP-UHFFFAOYSA-N 179.238 2.325 0 40 AEAB Cc1cc2ccccc2c(N)n1 34278378 SXNUAJKLSKTYGC-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CC(C)(C)OC(=O)NCC(F)(F)F 39091239 HUOHQSNLKZABKZ-UHFFFAOYSA-N 199.172 2.073 0 40 AEAB in-vitro CC(C)O[C@H](CN)c1ccccc1 42899863 LWUHIUROKGIFQY-LLVKDONJSA-N 179.263 2.111 0 40 AEAB CCN[C@H]1CCCCCC[C@@H]1OC 44043515 UWGMQUHLDFSERW-QWRGUYRKSA-N 185.311 2.334 0 40 AEAB CCOc1ccc([C@H]2C[C@H]2CO)cc1 70453314 HSFPALAWKRAGOX-CMPLNLGQSA-N 192.258 2.181 0 40 AEAB Cc1coc(C=O)c1Br 82391156 LLKOTOMTOMSINN-UHFFFAOYSA-N 189.008 2.163 0 40 AEAB Cc1ccc(OC(F)(F)F)c(N)c1 84845552 INWQECYURRPKAN-UHFFFAOYSA-N 191.152 2.476 0 40 AEAB CCn1cccc1CNCC(C)C 85584156 QQHPYGVPQSBPKT-UHFFFAOYSA-N 180.295 2.254 0 40 AEAB Cc1ccccc1CO[C@H]1CCOC1 146737747 DYWNQCAULOLFBK-LBPRGKRZSA-N 192.258 2.301 0 40 AEAB C[C@@]12CC[C@@H](C[C@H]1O)[C@@]2(C)CF 252499928 SJFZVYNLPRTAHB-SGIHWFKDSA-N 172.243 2.143 0 40 AEAB CCCN1CCc2[nH]ccc2[C@H]1C 260825739 AXQNHABAKVDLJB-SECBINFHSA-N 178.279 2.344 0 40 AEAB CCCOCc1ccnn1CC(C)C 408717404 ZQQQEOIMPGLMSR-UHFFFAOYSA-N 196.294 2.466 0 40 AEAB CC(=O)CSc1cccs1 156217 YZNDRLAITXPMSG-UHFFFAOYSA-N 172.274 2.429 0 40 AEAB O[C@H]1CNc2c(ccc3ccccc23)C1 266664 WKJMQLMWPMZUQH-LLVKDONJSA-N 199.253 2.169 0 40 AEAB in-vitro CCO[C@H]1CC[C@H](O)[C@H]2CCCC[C@H]12 394580 DWEQNXAAGHLGJK-BJDJZHNGSA-N 198.306 2.353 0 40 AEAB CNCc1ccc([C@H]2C[C@@H]2C)o1 4219170 MYVUMGMKLHZXHI-CBAPKCEASA-N 165.236 2.122 0 40 AEAB in-vitro CCCc1nnc(SCC)o1 7605418 DPVYVUYFZHWEOR-UHFFFAOYSA-N 172.253 2.134 0 40 AEAB CC[C@H](Nc1ccc(F)cc1)C(=O)O 8730608 ZANLKJWVOMTEOC-VIFPVBQESA-N 197.209 2.101 0 40 AEAB CCCN[C@H](C)[C@@H](C)CC 20084299 XIGAQVHJQKWWCO-DTWKUNHWSA-N 143.274 2.421 0 40 AEAB CC(=O)c1ccc(-c2cccnc2)nc1 40448155 ZZNWAIHWRAHJQJ-UHFFFAOYSA-N 198.225 2.346 0 40 AEAB COc1ccc(Cl)c(S)c1N 82728874 GBFSJYIWDNQZQP-UHFFFAOYSA-N 189.667 2.220 0 40 AEAB Cc1c[nH]c2ccc([C@@H](C)N)cc12 82868319 YUDUPHYYPOGHAX-MRVPVSSYSA-N 174.247 2.496 0 40 AEAB CCN(CC)c1ccccc1CCO 84283473 VNJTZTSENOWOIU-UHFFFAOYSA-N 193.290 2.068 0 40 AEAB CSc1cccc(O)c1F 90411456 SKDFOGGOMUVFED-UHFFFAOYSA-N 158.197 2.253 0 40 AEAB in-vitro Fc1ccc(-c2csnn2)cc1F 253572033 PRRNNBQQTDABCD-UHFFFAOYSA-N 198.197 2.483 0 40 AEAB Clc1cnc(OC2CCC2)nc1 585650663 DBXPZTBINHGUSI-UHFFFAOYSA-N 184.626 2.061 0 40 AEAB c1ccc2[nH]c(-c3cnccn3)nc2c1 1456631 RUDHSKFULPGCLM-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB CCC[C@@H](C)[C@@H](O)C(C)C 1680044 PSCLFHNWSAXNJL-BDAKNGLRSA-N 144.258 2.440 0 40 AEAB O=C(O)CCCC1CCC(=O)CC1 1734380 BABZRFJCUNJVFI-UHFFFAOYSA-N 184.235 2.001 0 40 AEAB COc1cccc(C(=O)C2CC2)c1 2514265 DRJNYGMCZQPJDC-UHFFFAOYSA-N 176.215 2.288 0 40 AEAB in-vitro CC(C)[C@@H](O)C1=CC[C@@H](C)C1 4691886 SXZWBJOPTVLRJQ-PSASIEDQSA-N 154.253 2.360 0 40 AEAB CCCCNCCOCCCC 5419890 WEXIFQLXEKYMOG-UHFFFAOYSA-N 173.300 2.193 0 40 AEAB C1CCC(COCC2CCNCC2)C1 19735442 PNSKOMYBVAGDKM-UHFFFAOYSA-N 197.322 2.193 0 40 AEAB in-vitro CC(C)[C@@H](N)CN1CCCCCCC1 20266221 VBTBOHXJGWUTJU-LBPRGKRZSA-N 198.354 2.236 0 40 AEAB O=C(Cc1ccsc1)C(F)(F)F 34288302 RPXYULFGPUFVPH-UHFFFAOYSA-N 194.177 2.422 0 40 AEAB CN(C)C(=O)Sc1ccccc1N 38220926 RODWWMKTZUHSQP-UHFFFAOYSA-N 196.275 2.043 0 40 AEAB in-vitro CCCN1Cc2ccccc2C1 39593585 YUSVWJSGRJUVLY-UHFFFAOYSA-N 161.248 2.412 0 40 AEAB CC(C)[C@H]1CCC[C@H](N)C1 57218648 LTCDIKCILSGJJD-IUCAKERBSA-N 141.258 2.160 0 40 AEAB in-vitro OC[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 62720257 FAUOPHWOFWXVJE-JGVFFNPUSA-N 184.185 2.061 0 40 AEAB Cn1cc(C(=O)O)c2cc(F)ccc21 71492541 DYVWOGCIQANCRE-UHFFFAOYSA-N 193.177 2.016 0 40 AEAB in-vitro CCOc1ccc([C@@H](O)CC)c(C)n1 72224173 KUAQEMRNYHLKJQ-JTQLQIEISA-N 195.262 2.232 0 40 AEAB NCC1(c2ccccc2)CC2(CC2)C1 83174323 IKJQPANXIKAQIY-UHFFFAOYSA-N 187.286 2.457 0 40 AEAB O=C(c1ccc(O)c(F)c1F)C1CC1 88120940 SZQSSMFRKLWAEV-UHFFFAOYSA-N 198.168 2.263 0 40 AEAB Cc1nccc2cccc(C=O)c12 95631046 PBLGIWCJSDVGAL-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB C[C@H](O)C1(c2cc(F)cc(F)c2)CC1 95739144 ZGBWYHQMSGLJNO-ZETCQYMHSA-N 198.212 2.377 0 40 AEAB CCCCNc1ccc(C=O)cn1 95830590 FWNQVXVCCKYTFU-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB in-vitro Cc1ccc([C@@H]2CCCN2C)nc1 95935365 HHULDGOGAKFHFK-NSHDSACASA-N 176.263 2.157 0 40 AEAB Cc1ccc(Cn2cccc2C=O)o1 223231416 DFQAKBDVZATIKT-UHFFFAOYSA-N 189.214 2.250 0 40 AEAB Nc1ccc(C2CC(F)C2)cc1 259895794 ZIJQOGGDKIKABJ-UHFFFAOYSA-N 165.211 2.484 0 40 AEAB CCS(=O)(=O)c1ccc(C)c(C)c1 225591 UMBOATFOHPLRMN-UHFFFAOYSA-N 198.287 2.097 0 40 AEAB c1ccc([C@@H]2CN3CCC2CC3)cc1 1245021 RAOXQTRNOCTXKZ-ZDUSSCGKSA-N 187.286 2.496 0 40 AEAB CCC[C@@](C)(O)Cc1cccnc1 1675446 LWDIDFHSUOSYRK-LLVKDONJSA-N 179.263 2.175 0 40 AEAB CC1=CC[C@H](CC(=O)O)C1(C)C 1676577 RKLDHGIEBMSKAK-MRVPVSSYSA-N 168.236 2.454 0 40 AEAB O=NNc1nc2ccccc2s1 6584373 ZGGPYVRPUSNLPB-UHFFFAOYSA-N 179.204 2.390 0 40 AEAB CN(C[C@@H]1CCCN1)C1CCCCC1 20073144 KZPKUUYAVVQCJN-NSHDSACASA-N 196.338 2.003 0 40 AEAB COc1ccc(OC)c(SC)c1 21988682 VDHGQPCJOZRMTC-UHFFFAOYSA-N 184.260 2.426 0 40 AEAB CCCCn1nc(C)cc1C 26547565 CHDNZIRREFRIJW-UHFFFAOYSA-N 152.241 2.300 0 40 AEAB CCn1c(C(=O)O)cc2sccc21 32500841 URYHKRSVVAJTCH-UHFFFAOYSA-N 195.243 2.421 0 40 AEAB CCOCCN[C@H]1CCCC[C@H]1C 35098275 CRWGJOOJJNFSOM-MNOVXSKESA-N 185.311 2.191 0 40 AEAB O=C(CF)C1CCCCC1 39054731 YZUNZSDSNNZRPC-UHFFFAOYSA-N 144.189 2.105 0 40 AEAB Cc1nc2cc(N)ccc2n1C1CC1 52842060 XDLAXLPJBVEQCU-UHFFFAOYSA-N 187.246 2.262 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccc(OC)cc1 54588749 NRJRHIFPCSORHT-ZYHUDNBSSA-N 191.274 2.018 0 40 AEAB Cc1ccc(C2(N)CC=CC2)cc1 74309502 WNOAXNXCZLDQDM-UHFFFAOYSA-N 173.259 2.499 0 40 AEAB Cc1cccc2[nH]cc(CCO)c12 77596289 KZXCULTUCGGPEW-UHFFFAOYSA-N 175.231 2.011 0 40 AEAB CCc1cc(C(=O)O)n(C(C)C)c1 78405053 NTMKQBDBBIOXME-UHFFFAOYSA-N 181.235 2.330 0 40 AEAB Cc1cc(CO)cc2cccnc12 82779047 RXICFWJXDPDTGD-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB CCC[C@H]1NCCc2[nH]ccc21 84427790 MJOBJQKWEDUPCF-SECBINFHSA-N 164.252 2.002 0 40 AEAB C1C[C@@H]2N=N[C@@H]1C2C1[C@H]2CC[C@H]1N=N2 100350324 WFGKJPCBBAJVGT-ODANAHCNSA-N 190.250 2.212 0 40 AEAB Fc1ccc(Nc2cnccn2)cc1 163778081 DZUUPVOENRDKHW-UHFFFAOYSA-N 189.193 2.359 0 40 AEAB Cc1ccc(Cl)c2c1CC(=O)N2 199805352 ALIPALYNUQIUGQ-UHFFFAOYSA-N 181.622 2.143 0 40 AEAB FC(F)COc1ccc2[nH]cnc2c1 258837483 SGDZBMVUCHWCMF-UHFFFAOYSA-N 198.172 2.207 0 40 AEAB C=C(c1ccccc1O)n1ccnc1 141499 AHQLCEQBXIBHHO-UHFFFAOYSA-N 186.214 2.108 0 40 AEAB in-vitro c1ccc(Nc2nccs2)nc1 563305 GYVUGWTVTJMFLI-UHFFFAOYSA-N 177.232 2.282 0 40 AEAB in-vitro CCOC(=O)N1CCCC[C@@H]1C 5575049 MTQFKNKMVINULH-QMMMGPOBSA-N 171.240 2.017 0 40 AEAB Cc1cccc(CCCCN)c1 11596927 NLLKACGYTNMXNA-UHFFFAOYSA-N 163.264 2.276 0 40 AEAB C[C@H]1CCC[C@H](N(C)CCN(C)C)C1 19636782 ZAVFRUYUJHWKFT-RYUDHWBXSA-N 198.354 2.059 0 40 AEAB c1csc(CCNC2CC2)c1 36947972 NXUHRMPTEYCZCD-UHFFFAOYSA-N 167.277 2.043 0 40 AEAB C[C@H](N)CCc1ccc(F)cc1F 50885183 VXBZPPLZAPPEAX-ZETCQYMHSA-N 185.217 2.245 0 40 AEAB O[C@@H](c1ccccc1)C1CCOCC1 61673162 DAXAFMSSNPTLPA-LBPRGKRZSA-N 192.258 2.147 0 40 AEAB O=C(O)c1ccc(Cc2ccco2)o1 75253875 ZOKXRULIMRIEDF-UHFFFAOYSA-N 192.170 2.162 0 40 AEAB O=C(O)c1ccc(-c2ccsc2)[nH]1 75581218 ANHBXSDONFXAEI-UHFFFAOYSA-N 193.227 2.441 0 40 AEAB CN1ONc2c1ccc1c2CCN=N1 90505199 CHXBLACOAOWUPK-UHFFFAOYSA-N 190.206 2.035 0 40 AEAB Oc1cccnc1SC(F)(F)F 95918498 KJPATPPBYJJNFR-UHFFFAOYSA-N 195.165 2.399 0 40 AEAB Cc1c(N(C)C)cccc1N(C)C 96319122 PISBZNJNESFTAI-UHFFFAOYSA-N 178.279 2.127 0 40 AEAB CC[C@@H](O)Cc1ccc(F)cc1C 96543515 ZZGHAWJMJNIIIU-LLVKDONJSA-N 182.238 2.448 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N)C2 100385880 MDFWXZBEVCOVIO-KHQFGBGNSA-N 153.269 2.160 0 40 AEAB CCCCC[C@@H](NN)c1ccco1 104560944 BVYNECBDFPNKPI-SECBINFHSA-N 182.267 2.364 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1ccsc1 242592174 OKWLSGLYGFANEW-XVYDVKMFSA-N 167.277 2.199 0 40 AEAB CC[C@@H](C)OC[C@H](C)F 1083806330 JTGLOSYRKNDLMN-NKWVEPMBSA-N 134.194 2.160 0 40 AEAB CC1(C)C[C@@H](C(N)=S)CCS1 432779 KBEVUYSLWGAHFM-LURJTMIESA-N 189.349 2.194 0 40 AEAB CC1(C)C[C@H](C(N)=S)CCS1 432780 KBEVUYSLWGAHFM-ZCFIWIBFSA-N 189.349 2.194 0 40 AEAB C[C@H]1CCCC(C)(C)C1=O 1594272 ZPVOLGVTNLDBFI-ZETCQYMHSA-N 140.226 2.402 0 40 AEAB endogenous,in-man Clc1ccccc1COC[C@H]1CO1 3389558 QIGRNFRVHVCFEF-VIFPVBQESA-N 198.649 2.255 0 40 AEAB in-vitro C/C=C(/C)C(=O)OCCCC 20231080 RBGFLIOXJWFKKX-YVMONPNESA-N 156.225 2.296 0 40 AEAB Cc1ccc2[nH]cc(CCCO)c2c1 20417218 GROWWSKGUNRXTI-UHFFFAOYSA-N 189.258 2.401 0 40 AEAB Nc1cc(Cl)ccc1NC1CC1 26516123 QELFMJJQKBPITL-UHFFFAOYSA-N 182.654 2.497 0 40 AEAB in-vitro Cc1ccc(-c2nsc(N)n2)s1 28290683 BQWKKLSJRZRHII-UHFFFAOYSA-N 197.288 2.157 0 40 AEAB CC(=O)c1c(O)ccc2ncccc12 32501145 JXZOOKJEOOJODX-UHFFFAOYSA-N 187.198 2.143 0 40 AEAB CC(=O)c1ccccc1S 38233997 BUTXTARTNBKCLG-UHFFFAOYSA-N 152.218 2.178 0 40 AEAB in-vitro C/C(=C/CO)COCc1ccccc1 38325170 XMVUEHYAOORWLV-XFFZJAGNSA-N 192.258 2.142 0 40 AEAB in-vitro C[C@@H](CN)c1ccccc1Cl 39474699 SBSAWWPYDYYBSA-ZETCQYMHSA-N 169.655 2.402 0 40 AEAB Cc1nc2c(O)cccc2s1 45237021 VMCGTNGBEAOSOJ-UHFFFAOYSA-N 165.217 2.310 0 40 AEAB C[C@](O)(C1CCCC1)C(F)(F)F 54082332 PHTLESUHKPGVFJ-ZETCQYMHSA-N 182.185 2.490 0 40 AEAB CNC[C@@H]1C[C@H]1c1cccc(F)c1 54588305 GLCNHYBSONZVCV-ONGXEEELSA-N 179.238 2.149 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccc(F)cc1C 54589096 CHCZDPAMGOUJMJ-JOYOIKCWSA-N 193.265 2.457 0 40 AEAB CNCc1cc(C)c(OC)cc1C 58519399 KXKHZTBQGTVWPL-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB O=C1CCCC[C@H]1C1CC1 70736215 SLWWSVMYVPWUEA-QMMMGPOBSA-N 138.210 2.156 0 40 AEAB CCc1cc(C(=O)O)n(CC(C)C)c1 78405060 STJOUJXQUMLVIU-UHFFFAOYSA-N 195.262 2.405 0 40 AEAB COc1cccc(C(=O)C(F)F)c1 95917155 NDHALOPRIRDGPQ-UHFFFAOYSA-N 186.157 2.143 0 40 AEAB COC(=O)[C@@H]1[C@H]2CC/C=C/CC[C@H]21 102204569 FAFSGOKBSYIHAD-UBMOQFHHSA-N 180.247 2.152 0 40 AEAB CC[C@H](C)OCC(F)F 225864448 VABOZRZCYFUDHO-YFKPBYRVSA-N 138.157 2.067 0 40 AEAB CC1(c2ccccc2)OCCCO1 227418 LRWANTYTQLCKAR-UHFFFAOYSA-N 178.231 2.296 0 40 AEAB C[C@@H]1CCO[C@H](c2ccc(O)cc2)O1 1679894 RPFVSEYEVXVMEL-KCJUWKMLSA-N 194.230 2.216 0 40 AEAB C[C@H]1CN=C(c2ccc(O)cc2)S1 1725069 BZEQCNXLPPWGPG-ZETCQYMHSA-N 193.271 2.274 0 40 AEAB CC(C)CCCCCO 2039356 BWDBEAQIHAEVLV-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB in-vitro,metabolite O=C(c1cc[nH]c1)c1ccccc1F 6745402 PNCPLSQYXAEWCK-UHFFFAOYSA-N 189.189 2.385 0 40 AEAB CC1CCC(NC(=O)C2CCC2)CC1 12986350 ZPXAXEZDONLDOO-UHFFFAOYSA-N 195.306 2.481 0 40 AEAB COC(=O)/C=C(\C)CC[C@@H]1OC1(C)C 16954794 PXUXWXTUDYATST-FLOXNTQESA-N 198.262 2.063 0 40 AEAB CCCC(=O)Nc1ccc(N)cc1F 20157242 JWPDBBZGFKGQJC-UHFFFAOYSA-N 196.225 2.147 0 40 AEAB CNc1ncccc1C(F)(F)F 20562827 KGRWGMCELOEAAF-UHFFFAOYSA-N 176.141 2.142 0 40 AEAB Cn1ccc(C(=O)c2ccccc2)c1 34534306 SUBYPQWCOVUWJI-UHFFFAOYSA-N 185.226 2.256 0 40 AEAB Fc1ccc(CCNC2CC2)cc1 36947971 NJDGRXSBVMPMQX-UHFFFAOYSA-N 179.238 2.120 0 40 AEAB in-vitro C=Cc1cnc(N(C)C)cc1C 72223116 FYZHMKCTXYEXCF-UHFFFAOYSA-N 162.236 2.099 0 40 AEAB CC(C)(O)c1ccc(CN)c(Cl)c1 72233300 CZJYWWCSHWRFME-UHFFFAOYSA-N 199.681 2.026 0 40 AEAB CC(=O)c1ccnn1-c1ccccc1 75619282 VOEPLNUVMOGCDS-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB in-vitro O=C(c1ccc(O)c(F)c1)C1CC1 88120949 RRNLLJMYMDTEST-UHFFFAOYSA-N 180.178 2.124 0 40 AEAB O=c1cc[nH]c2cccc(Cl)c12 91301694 ZCEBTEWGAPZZPJ-UHFFFAOYSA-N 179.606 2.182 0 40 AEAB Nc1ccc(C2CC2)s1 103624536 QSDSHPFMGSZHAI-UHFFFAOYSA-N 139.223 2.208 0 40 AEAB Oc1cc(C(F)F)nc2ccncc12 242548684 LTLCFEXQOIQTDM-UHFFFAOYSA-N 196.156 2.273 0 40 AEAB O=C(O)[C@H](F)CC1CC2(CCC2)C1 575623330 JGVBIYRCSJQKFK-MRVPVSSYSA-N 186.226 2.380 0 40 AEAB CCCCC[C@H]1NC(C)(C)CO1 1582655 YCKKOUMMRBIREM-VIFPVBQESA-N 171.284 2.291 0 40 AEAB C[C@@](O)(c1ccccc1)c1ccncc1 1663855 NUTBZVHSUMWDCM-CYBMUJFWSA-N 199.253 2.337 0 40 AEAB C[C@H](N)c1ccc(-n2cccc2)cc1 2534293 LMLXFODTRVVPKY-JTQLQIEISA-N 186.258 2.497 0 40 AEAB in-vitro O=C(/C=C/c1cccs1)NC1CC1 2621785 WUKRWUFGDTZLJP-AATRIKPKSA-N 193.271 2.040 0 40 AEAB c1cc2c(s1)CCN[C@H]2C1CC1 4218411 YLISNFNPLLPBMW-JTQLQIEISA-N 179.288 2.345 0 40 AEAB in-vitro CC[C@H](C)NC(=O)c1ccoc1C 6121010 AVVFGZWOUUYPNU-ZETCQYMHSA-N 181.235 2.116 0 40 AEAB COc1cc(C)ccc1C(C)=O 8037260 WZHJIIIJSONKDI-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB in-vitro N#CNc1nc2ccccc2s1 13638834 RRXIAUKIBJSIDJ-UHFFFAOYSA-N 175.216 2.189 0 40 AEAB CCCNCc1ccc(F)cc1F 19424713 KPVAIUHSMFTAJU-UHFFFAOYSA-N 185.217 2.464 0 40 AEAB c1ccc(CCNCC2CC2)cc1 19884695 PJBAOQPVKJPENU-UHFFFAOYSA-N 175.275 2.229 0 40 AEAB Fc1ccc(F)c(CNC2CC2)c1 36947947 ZYKQWILYFGTECA-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB CC(C)C[C@H](N)c1ccccc1N 65734252 SDYJLRMNAPWVII-NSHDSACASA-N 178.279 2.315 0 40 AEAB in-vitro Oc1cc(C(F)(F)F)cc(Cl)n1 66323338 JZOPIRBGKBVIEO-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB in-vitro Fc1cccc(OC[C@H]2CCOC2)c1 70234579 IWGBCTIRBYNTSR-VIFPVBQESA-N 196.221 2.241 0 40 AEAB CC(=O)[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 103209721 GAFUMFKPSJECBC-KBVBSXBZSA-N 194.274 2.217 0 40 AEAB N=c1sc2cccc3c2n1CCC3 137614829 JHKKLXTWYNAHPM-UHFFFAOYSA-N 190.271 2.128 0 40 AEAB CCNSc1ccccc1 1563330 WVWUYHNEQQWRPL-UHFFFAOYSA-N 153.250 2.303 0 40 AEAB C[C@@H]1CC[C@H](C(C)(C)N2CC2)C(=O)C1 1667843 JBBCTJASLDOQOA-ZJUUUORDSA-N 195.306 2.086 0 40 AEAB CCCOC(=O)Cc1ccccc1 1693657 GXXFZZLGPFNITM-UHFFFAOYSA-N 178.231 2.182 0 40 AEAB endogenous,in-man CNC(=O)Nc1cc(C)ccc1Cl 1740943 AWIMPQMYKPDOSW-UHFFFAOYSA-N 198.653 2.400 0 40 AEAB CCC[C@@H](C)CCCO 2528261 LLUQZGDMUIMPTC-MRVPVSSYSA-N 130.231 2.195 0 40 AEAB biogenic,in-vitro NC1=Nc2ccc(Cl)cc2SC1 2529831 FWGQBKOXYSUCIW-UHFFFAOYSA-N 198.678 2.434 0 40 AEAB Cc1ccc(N2CCCC2)c(C=O)c1 8702894 FGRCSIZGFUFPPO-UHFFFAOYSA-N 189.258 2.408 0 40 AEAB FC(F)(F)Cn1ccc(C2CC2)n1 12398988 PYTDDFWDRFTXQK-UHFFFAOYSA-N 190.168 2.323 0 40 AEAB C[C@@H](N)Cc1ccc2ccccc2n1 26516253 HQWPUEXBWBCCAS-SECBINFHSA-N 186.258 2.125 0 40 AEAB CCC[C@@H](O)c1ccc2c(c1)OCO2 36156920 JDNZZHLJFNDNMX-SECBINFHSA-N 194.230 2.249 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 54588347 XYVBZBFLBWPKQW-DTWKUNHWSA-N 197.228 2.288 0 40 AEAB CC[C@H](O)c1ccc(NC2CC2)nc1 72225698 XGOWUWVEJVBSGJ-JTQLQIEISA-N 192.262 2.099 0 40 AEAB Cc1ccc2c(F)ccc(N)c2n1 85399550 VROVVZGUDJDSOR-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Cc1ccc(C(C)(C)O)cc1F 86336368 FYYCHCQKJPTKKJ-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB CCCc1cc(OC)ccc1CN 95935626 IEENWMBKQRHEJF-UHFFFAOYSA-N 179.263 2.106 0 40 AEAB NCc1ccc(C2CCC2)cc1 98095454 PKIOIODUNLLKMU-UHFFFAOYSA-N 161.248 2.413 0 40 AEAB in-vitro C[C@]12C(=O)C[C@@H]3C[C@@H]1C[C@]32C 104100436 FHHIHJMGXTYPGG-MVHNUAHISA-N 150.221 2.012 0 40 AEAB CC(C)C[C@H](C)N[C@H]1CCCC[C@H]1O 238857058 XYFRSYHQRYEORU-SDDRHHMPSA-N 199.338 2.314 0 40 AEAB C=COC(=O)C(Cl)(Cl)Cl 2572056 HDSFLVZBTRAEEM-UHFFFAOYSA-N 189.425 2.043 0 40 AEAB Nc1ccccc1Oc1ccncc1 5331505 NIRPDVZBDYXCSS-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB Oc1ccc(NC(=S)S)cc1 5841350 RAKAYNJIIQDVAR-UHFFFAOYSA-N 185.273 2.019 0 40 AEAB OCc1ccccc1-c1ccco1 12370318 NBLMKRIYULDNBF-UHFFFAOYSA-N 174.199 2.439 0 40 AEAB in-vitro C[C@@H]1C[C@H]1C(=O)Nc1ccccc1F 12986639 PTVDUAQCIPTYKM-HTQZYQBOSA-N 193.221 2.420 0 40 AEAB O=[N+]([O-])/C=C\c1ccccc1F 17001716 NKZSNHAEWKEFNE-WAYWQWQTSA-N 167.139 2.073 0 40 AEAB CC(=O)c1ccc2c(c1)C[C@H](C)N2 31947570 BCKBBHGWLPJPJH-ZETCQYMHSA-N 175.231 2.246 0 40 AEAB O=Cc1ccc(-c2ccc(C=O)o2)o1 32224110 ZTHGULBLQLJTSW-UHFFFAOYSA-N 190.154 2.165 0 40 AEAB Oc1ccc(F)c(F)c1Cl 36533694 KVRNOHNVBCQESA-UHFFFAOYSA-N 164.538 2.324 0 40 AEAB COCCSc1ccc(N)cc1 37182283 MXBPRIALOVTHRD-UHFFFAOYSA-N 183.276 2.007 0 40 AEAB in-vitro Nc1cc(F)c(OCC2CC2)c(F)c1 38040336 AENATKWCMKKWPK-UHFFFAOYSA-N 199.200 2.336 0 40 AEAB C[C@H]1C[C@H]1C(=O)N(C)C1CCCCC1 40161639 RPDVHKWYANXMRJ-GXSJLCMTSA-N 195.306 2.434 0 40 AEAB CC(C)n1c(N)nc2ccc(F)cc21 52122755 VNNRWCLRWOTCAC-UHFFFAOYSA-N 193.225 2.339 0 40 AEAB CCS[C@H]1CCC[C@@H](N)C1 72292133 VOKGEDJHMODUIZ-SFYZADRCSA-N 159.298 2.009 0 40 AEAB in-vitro Cc1cc(F)cc2[nH]cnc12 97442121 NDBUAGHVBXQVAV-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CC[C@]12CC[C@@H](CC1=O)C2 100158713 VNBUGZMWZGUKGH-IONNQARKSA-N 138.210 2.156 0 40 AEAB C[C@@H](N)c1cc(Cl)ccc1C(=O)O 104504988 HVMJDKZHGJDTEU-RXMQYKEDSA-N 199.637 2.058 0 40 AEAB CC[C@](C)(C(=O)O)N1CCCC[C@H]1C 248253233 SZVRAUQPCWMMOW-MWLCHTKSSA-N 199.294 2.114 0 40 AEAB c1cncc(-c2nc(C3CC3)no2)c1 336351822 NNLHYXDONFUOFA-UHFFFAOYSA-N 187.202 2.009 0 40 AEAB C[C@H](Oc1nccs1)C1CC1 585651966 TUMUWWYDBDIAKJ-LURJTMIESA-N 169.249 2.320 0 40 AEAB COc1ccccc1OC(=O)C(C)C 364009 YXJFCJJDNPANPU-UHFFFAOYSA-N 194.230 2.257 0 40 AEAB PCc1ccccc1 1691053 RQBJDYBQTYEVEG-UHFFFAOYSA-N 124.123 2.062 0 40 AEAB CCN(CCN(C)C)c1ccccc1 2012331 FWAWELGQRMERND-UHFFFAOYSA-N 192.306 2.075 0 40 AEAB O=C1[C@H]2CCC[C@H]2[C@@H]2CCC[C@@H]12 17005210 VQZFBLSCFTYXLF-AATLWQCWSA-N 164.248 2.402 0 40 AEAB CC(C)COc1ccccc1CN 19257871 KJYRIJFDSZQEHR-UHFFFAOYSA-N 179.263 2.180 0 40 AEAB in-vitro CN[C@H]1C[C@H](C)CC(C)(C)C1 19271945 DBIKWHSBKVRPBS-IUCAKERBSA-N 155.285 2.421 0 40 AEAB NC(=S)CC1CCCCC1 19471362 OEUGOZGOSIBTRU-UHFFFAOYSA-N 157.282 2.243 0 40 AEAB in-vitro CCOc1c(C)cc(C(=O)O)cc1C 20120515 WVLFTCXAAYHPNE-UHFFFAOYSA-N 194.230 2.400 0 40 AEAB O=C(O)c1ncc(-c2cccs2)o1 36156998 VZYKOVDKEXMHRD-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB Cc1ccccc1[C@@H](N)c1ccccn1 37466348 YASIJBZPJZUSNT-CYBMUJFWSA-N 198.269 2.438 0 40 AEAB CCc1cc(CC)cc(CC(=O)O)c1 44375616 LPODTDWZOOGKTC-UHFFFAOYSA-N 192.258 2.439 0 40 AEAB Cc1ccc(OCC(F)(F)F)cn1 87493649 IODBYQLNMHFIQR-UHFFFAOYSA-N 191.152 2.331 0 40 AEAB CCc1cc(CO)ccc1Cl 95728968 KPJSMQQOOCEUKC-UHFFFAOYSA-N 170.639 2.395 0 40 AEAB in-vitro O=C(O)c1ccc(F)c(OC2CC2)c1 95735073 QRALSLXLEAHCKY-UHFFFAOYSA-N 196.177 2.065 0 40 AEAB COc1ccccc1[C@@H]1C[C@H]1[C@H](C)N 108019060 JDWXHVHRWUWYGK-LSJOCFKGSA-N 191.274 2.146 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@H](CC)N1 223713549 JVSKIOUDWHSWBS-WPRPVWTQSA-N 178.279 2.390 0 40 AEAB CCc1ccc(C(=O)OC)n1C(C)C 226022269 UOVUGZXICAUBKK-UHFFFAOYSA-N 195.262 2.418 0 40 AEAB CC[C@H](C)CC[C@@H](C)O 2003102 FYMBAYNKBWGEIK-JGVFFNPUSA-N 130.231 2.194 0 40 AEAB in-vitro CC(=O)Nc1cc(Cl)c(C)cc1N 2505766 VQQZAOUJOJMUSA-UHFFFAOYSA-N 198.653 2.189 0 40 AEAB CC1=CC[C@H](C(C)C)C[C@@H]1O 3070139 FZXLDENMTYEVAD-UWVGGRQHSA-N 154.253 2.360 0 40 AEAB CNC[C@@H](O)[C@@]1(C)CC[C@@H](C)C1(C)C 3846191 GNYKHQJGTQHNQT-CKYFFXLPSA-N 199.338 2.029 0 40 AEAB CCn1c(C)cc(C(C)=O)c1C 15014459 WJTMHUVDHZYLDW-UHFFFAOYSA-N 165.236 2.327 0 40 AEAB CNc1ccc(C(=O)OC)c(Cl)c1 21983688 GOXHKOANZONQCT-UHFFFAOYSA-N 199.637 2.168 0 40 AEAB Cc1ccc([C@H]2CNC[C@H](C)O2)cc1 32008418 HPWKEMXFKJMAMD-CMPLNLGQSA-N 191.274 2.044 0 40 AEAB COc1ccc2nc(C=O)sc2c1 34328207 OKHUCLUQYGGJFA-UHFFFAOYSA-N 193.227 2.117 0 40 AEAB in-vitro CCC[C@H](C)CC(=O)OCC 39193942 QQEFHYCDPYOFIH-QMMMGPOBSA-N 158.241 2.376 0 40 AEAB CN(CC1CCCCC1)C(=O)C1CC1 40060465 INLDNPVRVQGKJE-UHFFFAOYSA-N 195.306 2.435 0 40 AEAB CC[C@@H](Cc1ccsc1)C(=O)O 40377782 WNGRFTBLLRZJSR-QMMMGPOBSA-N 184.260 2.401 0 40 AEAB CC(C)C(=O)N[C@H](C)c1ccco1 48343767 RIJRPNKFAKJTFA-MRVPVSSYSA-N 181.235 2.113 0 40 AEAB O=C(O)c1cc(C2CCCC2)no1 51690273 BARRKOGFPADROJ-UHFFFAOYSA-N 181.191 2.030 0 40 AEAB in-vitro Cc1cc(F)ccc1[C@H]1C[C@@H]1CN 54587151 WJMIKVCEQHTAPZ-KCJUWKMLSA-N 179.238 2.196 0 40 AEAB CNc1nc2c(s1)C[C@@H](C)CC2 61714310 DRTSTFCUQXKGRM-LURJTMIESA-N 182.292 2.310 0 40 AEAB Cc1ccccc1[C@@]1(C)C[C@@H]1CO 70453389 MJPDROUBWDXWKE-PWSUYJOCSA-N 176.259 2.265 0 40 AEAB O=C(O)C[C@@H]1CCNc2ccccc21 71482024 MHDIRUQQZMBVIU-QMMMGPOBSA-N 191.230 2.061 0 40 AEAB Clc1nc(Cl)nc(C2CC2)n1 72193476 RHYYBHZFUCSINS-UHFFFAOYSA-N 190.033 2.056 0 40 AEAB OC1(C(F)F)CCCCCC1 87686746 AWISADJTUQUGIN-UHFFFAOYSA-N 164.195 2.337 0 40 AEAB in-vitro Clc1ccc2c(n1)NCCC2 98179077 KGTIRHSHTITULA-UHFFFAOYSA-N 168.627 2.093 0 40 AEAB in-vitro C1C[C@@H]2N=N[C@@H]1C2C1[C@@H]2CC[C@H]1N=N2 100350327 WFGKJPCBBAJVGT-CHQMNHBWSA-N 190.250 2.212 0 40 AEAB CC(C)(C)N1N=C[C@H]2C=CCC[C@H]21 252484157 FQCSCKXXMITUBH-NXEZZACHSA-N 178.279 2.421 0 40 AEAB CC1(C2(Nc3cnccn3)CC2)CC1 307170599 NRICIRRTMKVJTF-UHFFFAOYSA-N 189.262 2.221 0 40 AEAB CCC(=O)N[C@@H](C)c1ccccc1 578591 QWPVLMCETGYBKC-VIFPVBQESA-N 177.247 2.274 0 40 AEAB CCCC[C@H](C(=O)O)n1cccc1 2493497 SDGVPSSJMSATMT-SECBINFHSA-N 181.235 2.304 0 40 AEAB CC(C)(C)CCCC(=O)O 2508030 VBHRLSQLJDHSCO-UHFFFAOYSA-N 144.214 2.287 0 40 AEAB in-vitro C[C@H](N)c1ccccc1OC(F)F 3184549 XZXJJKFVKBSRME-LURJTMIESA-N 187.189 2.308 0 40 AEAB in-vitro CCC[C@]1(C(=O)OCC)CCCC1=O 4962172 BPGJLUDRCMKYMP-NSHDSACASA-N 198.262 2.089 0 40 AEAB C[C@H]1CCc2ccccc2O1 5954493 KGALVPYTKQIBAA-QMMMGPOBSA-N 148.205 2.400 0 40 AEAB CC[C@@H](Cc1ccccc1F)C(=O)O 11976736 ZBJJFDFYZOWNCT-QMMMGPOBSA-N 196.221 2.479 0 40 AEAB CCCCNC[C@@H]1CCCN1CCC 22073435 OJMXYHBJAVUENL-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CNc1ccc(C=O)cc1Cl 36381077 FETMENOHIJLLQZ-UHFFFAOYSA-N 169.611 2.194 0 40 AEAB CC(C)(C)[C@@H]1CCCCC(=O)N1 36458852 MQPUJBKRHRLGRF-QMMMGPOBSA-N 169.268 2.091 0 40 AEAB in-vitro O=Cc1cccc(OCC(F)F)c1 37756012 MBMWQKCLNFZJSF-UHFFFAOYSA-N 186.157 2.143 0 40 AEAB Cc1cnc([C@H]2CCCCN2)s1 54158978 XCHXNLPEYKHWFK-MRVPVSSYSA-N 182.292 2.266 0 40 AEAB Cc1ccc([C@H]2C[C@H]2CN)cc1C 54586915 IISDSVXMEHMWAL-NWDGAFQWSA-N 175.275 2.366 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 62713997 JYBMGPAFOYLXTI-WHFVKQHSSA-N 198.212 2.449 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)NC1 70632241 UOYFVVSPLYUTDU-RKDXNWHRSA-N 141.258 2.031 0 40 AEAB CCCNc1ccc([C@@H](O)CC)cn1 72225220 FJAKXYKEWTZSHW-JTQLQIEISA-N 194.278 2.347 0 40 AEAB Cc1cc(OC(F)F)cc(C)c1N 89261729 DFBFJAHDOGROAV-UHFFFAOYSA-N 187.189 2.487 0 40 AEAB O=Cc1ncc(F)cc1C(F)(F)F 95830043 LYPZLTYKRVUCOU-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB C[C@@H]1CC[C@H]1COc1ccc(N)cn1 96526313 ATVGBQCBXDOQDB-BDAKNGLRSA-N 192.262 2.089 0 40 AEAB OS1(O)C=C[C@H]2C=CC=C[C@@H]21 100839590 JFAPINWTWUVAKL-SFYZADRCSA-N 170.233 2.375 0 40 AEAB CC1(C)[C@H]2CC[C@H]1[C@H](CO)C2 104146002 CXFIRPMLQGWKPT-CIUDSAMLSA-N 154.253 2.051 0 40 AEAB COc1ccc(Cl)c([C@@H](C)O)c1 107996403 FIVZXXWAGWYUJR-ZCFIWIBFSA-N 186.638 2.402 0 40 AEAB CCC(=O)c1ccc(C(=O)OC)s1 261196075 SINZEHXJEDLTGB-UHFFFAOYSA-N 198.243 2.127 0 40 AEAB CC/C=C/CC(=O)N1CCCCC1 409376096 UHTVCOKCFHWDNZ-HWKANZROSA-N 181.279 2.355 0 40 AEAB C[C@H](O)COc1ccc(Cl)cc1 1641215 UYVYYJPYMOXMKC-ZETCQYMHSA-N 186.638 2.100 0 40 AEAB in-vitro CCCC1(CCC)CC(=O)NC(=O)C1 1671600 NUOUMXJKIOPNQM-UHFFFAOYSA-N 197.278 2.010 0 40 AEAB c1cc([C@H]2CCCN2)cs1 3732486 XXZBVULUYZUNDS-MRVPVSSYSA-N 153.250 2.173 0 40 AEAB in-vitro CC[n+]1cccc2cc(C)ccc21 4556303 WWLSTUHZJJDJJY-UHFFFAOYSA-N 172.251 2.456 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](CO)C2 5046131 BHBAWDLBEMVNAQ-YWVKMMECSA-N 168.280 2.441 0 40 AEAB CNC(=S)c1ccc(Cl)cc1 5566438 FRTOGKFMOBQKIJ-UHFFFAOYSA-N 185.679 2.235 0 40 AEAB COc1cccc([C@@H]2CCC[C@H]2O)c1 15440862 ZZJSHOVKTLXTJB-NWDGAFQWSA-N 192.258 2.324 0 40 AEAB Clc1cccc2c1CCO2 21989390 NLPBTJNIFVSZLK-UHFFFAOYSA-N 154.596 2.275 0 40 AEAB C[C@H](CO)CCOCc1ccccc1 34183557 OSQNEAVQIKPMKL-NSHDSACASA-N 194.274 2.222 0 40 AEAB CCOc1ccc(N)c2ncccc12 35340850 VFWGSTJBADWOAX-UHFFFAOYSA-N 188.230 2.216 0 40 AEAB in-vitro O=c1cc[nH]c2c(F)cc(Cl)cc12 35731146 VCGIIXCIJBHNIW-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB CC[C@H](O)c1sccc1C 42730794 DLPDTEIDWPIYIB-ZETCQYMHSA-N 156.250 2.500 0 40 AEAB CC[C@H](O)Cc1ccc(OC)c(F)c1 53784328 DQDWILJYRKHDEN-VIFPVBQESA-N 198.237 2.148 0 40 AEAB CNC(=O)c1cc(SC)ccc1C 65592776 UHEDLEGKRUZENV-UHFFFAOYSA-N 195.287 2.077 0 40 AEAB CC[C@@H](N)COCc1ccccc1F 68954278 YHZPGDKPWMMHAT-SNVBAGLBSA-N 197.253 2.080 0 40 AEAB C[C@@H](O[C@H]1CCNC1)c1ccccc1 70191566 RDUNDBCHKJYIPN-PWSUYJOCSA-N 191.274 2.126 0 40 AEAB CC(=O)N1CC(C)(C)c2ccccc21 74597250 PYWPWPPRAYOLIB-UHFFFAOYSA-N 189.258 2.331 0 40 AEAB CCCCn1c(CC)ccc1CCN 78405723 FLOYYYDUJPICBV-UHFFFAOYSA-N 194.322 2.352 0 40 AEAB C=Cc1nccc(C(F)(F)F)n1 85397215 QJNZDHVYCZGBHX-UHFFFAOYSA-N 174.125 2.138 0 40 AEAB C[C@H]1[C@@H](O)C[C@@H]2C[C@@H]1C2(C)C 100058454 REPVLJRCJUVQFA-XGEHTFHBSA-N 154.253 2.049 0 40 AEAB CCCc1ccnc2nc(O)ccc12 1911918477 BOOIILGKQNYDMA-UHFFFAOYSA-N 188.230 2.288 0 40 AEAB ClC1(Cl)C[C@H]1CN1CCCC1 159503 HOZDTKKBQIMQPJ-ZETCQYMHSA-N 194.105 2.276 0 40 AEAB CC(C)CNC(=O)c1cccs1 362027 PQGUJYPJCCMYFG-UHFFFAOYSA-N 183.276 2.134 0 40 AEAB CCCCCC[C@H](C)NC[C@@H](C)O 1717253 DISHBGSVLCFKEG-WDEREUQCSA-N 187.327 2.316 0 40 AEAB O[C@@H]1CSCCc2ccccc21 5004876 BUNCZBIAEHQTPX-SNVBAGLBSA-N 180.272 2.009 0 40 AEAB CCCCN(CCC)N=O 5513597 SVTBQUKRCVPUHS-UHFFFAOYSA-N 144.218 2.180 0 40 AEAB CC[C@@H]1CCCCN1C(=O)C1CC1 5953955 LNDWJWKMCZQHGC-SNVBAGLBSA-N 181.279 2.188 0 40 AEAB CCCCC(=O)NCc1ccco1 6039702 OVHXHYVZKKGNQT-UHFFFAOYSA-N 181.235 2.086 0 40 AEAB CCNCc1cccc2[nH]ccc12 15423548 HIBJZFFYONQAOO-UHFFFAOYSA-N 174.247 2.277 0 40 AEAB in-vitro CCO[C@@H]1CCCCCC[C@@H]1N 19258812 MSLJTLCLIZJEOU-VHSXEESVSA-N 171.284 2.073 0 40 AEAB O=Cc1ccc(-c2cnco2)cc1 20446352 GDXLZBAOBKGCEK-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB CN1CCO[C@@H]1c1ccc(Cl)cc1 31343124 LSROOTUHGJDDFX-SNVBAGLBSA-N 197.665 2.301 0 40 AEAB Cc1oc(C=O)cc1Br 32302092 ABSGBYBACFSCEK-UHFFFAOYSA-N 189.008 2.163 0 40 AEAB CCCCOc1ccc(CO)cc1F 37093676 VEQHHVOTLWTYDH-UHFFFAOYSA-N 198.237 2.497 0 40 AEAB Cc1cc(CC(=O)O)cc(C)c1F 38530051 KVZWAVFWDGHWDQ-UHFFFAOYSA-N 182.194 2.070 0 40 AEAB in-vitro Cc1c(F)c(F)c(N)c(F)c1F 39247493 CQJIBKOEKYHHCC-UHFFFAOYSA-N 179.116 2.134 0 40 AEAB Cc1ccc2c(c1)C[C@H](C)N2 41167071 MVEUSNIEJOXRAO-QMMMGPOBSA-N 147.221 2.352 0 40 AEAB in-vitro CCOC(=O)Cc1ccc(F)c(C)c1 43503574 FTFNIMWGBIKQOT-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB O=C(C[C@@H]1CCCN1)c1cccs1 72312126 PYYRIZPEPKWFCQ-QMMMGPOBSA-N 195.287 2.073 0 40 AEAB in-vitro Cc1c(C)c(C)c(CNN)c(C)c1C 83295064 UBXJUPRAABUBQC-UHFFFAOYSA-N 192.306 2.192 0 40 AEAB CCOc1ccc(NC(C)=O)c(F)c1 138229862 INUNFPSGZPROTD-UHFFFAOYSA-N 197.209 2.183 0 40 AEAB C[C@@H]1CCC[C@H](CO)C1(C)C 217626160 QYYSLEUISLROLS-RKDXNWHRSA-N 156.269 2.441 0 40 AEAB FC1(F)CCN(c2ccccn2)CC1 226232337 GILDLGCWJJAODW-UHFFFAOYSA-N 198.216 2.317 0 40 AEAB O=C(O)c1ccc(C23CC(C2)C3)cc1 238687650 RLBULJYSXOZSPR-UHFFFAOYSA-N 188.226 2.436 0 40 AEAB CC(C)(C)c1cc(O)nnc1Cl 642882906 ORNNBLFPNMBQLG-UHFFFAOYSA-N 186.642 2.133 0 40 AEAB CC[C@H](OC(N)=O)C1CCCCC1 660 IGISNRIWPJVXDB-VIFPVBQESA-N 185.267 2.441 0 40 AEAB in-man O[C@H]1CCCC[C@H]1c1ccccn1 167473 FXDOJMNHOBMMAH-ONGXEEELSA-N 177.247 2.100 0 40 AEAB Nc1ccc([C@@H](O)c2ccccc2)cc1 1682009 MLALGQXFSSDNGB-ZDUSSCGKSA-N 199.253 2.351 0 40 AEAB in-vitro CC[C@H]1OCCN1c1ccccc1 2036435 QIICZNOTHCHIRD-LLVKDONJSA-N 177.247 2.259 0 40 AEAB CCC(=O)NCc1ccccc1Cl 5950687 WJPQWWMWVNNVOG-UHFFFAOYSA-N 197.665 2.366 0 40 AEAB CCCCNC1(C(=O)O)CCCCC1 8698549 DYEIIOOFPVEYOZ-UHFFFAOYSA-N 199.294 2.164 0 40 AEAB Cc1cncc(C)c1CCCCO 8701058 JCNASDOOWHYKNA-UHFFFAOYSA-N 179.263 2.013 0 40 AEAB Cc1ccc(C(=S)N(C)C)cc1 9188223 WZADGDPHGLPABW-UHFFFAOYSA-N 179.288 2.232 0 40 AEAB c1ccc2c(NCC3CC3)ncnc2c1 12951569 DXKQBBGQJDMOOR-UHFFFAOYSA-N 199.257 2.452 0 40 AEAB CCC1CCC(NC)CC1 21959835 QMMUYVTYTBICLS-UHFFFAOYSA-N 141.258 2.175 0 40 AEAB in-vitro O=C(O)[C@H](Cc1ccccc1)C1CC1 26746819 VKKCXEZHVZXEJS-LLVKDONJSA-N 190.242 2.340 0 40 AEAB C[C@H]1CC[C@@H](C)CC1=O 32156856 LUGFNAYTNQMMMY-RQJHMYQMSA-N 126.199 2.012 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@H]1[C@H](C)N 36056694 JDWXHVHRWUWYGK-INTQDDNPSA-N 191.274 2.146 0 40 AEAB Cc1nc(N)oc1-c1ccccc1 38886822 BZRYIDFKJRJMFJ-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB Cc1cc2c(O)cccc2cn1 38949131 SRXHHRCNCNTDAM-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CCC(CC)NCCN1CCCCC1 42222444 CCJDOFZVEJOYMF-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB COC(=O)c1ccc(C)c(F)c1F 44199597 YCFUSIDKEYANIW-UHFFFAOYSA-N 186.157 2.060 0 40 AEAB in-vitro Cc1cc(Cl)cc2[nH]c(=O)oc12 52066125 WBBSTFQOSDNXDO-UHFFFAOYSA-N 183.594 2.083 0 40 AEAB in-vitro O=Cc1c(F)cc(F)c(F)c1F 59656916 XONVPSZUROJHEQ-UHFFFAOYSA-N 178.084 2.056 0 40 AEAB FC(F)(F)[C@@H]1CCCCCN1 60280099 LUTXSAOOFHCLRO-LURJTMIESA-N 167.174 2.081 0 40 AEAB CC(C)[C@](C)(O)c1ccccc1N 75569476 RQNYNFHAVYYSQB-NSHDSACASA-N 179.263 2.132 0 40 AEAB C[C@H](O)c1ccc2cccnc2c1 82778669 IUFUXVOQKLIIQL-QMMMGPOBSA-N 173.215 2.288 0 40 AEAB CCN(CC)c1ccc(C=N)c(O)c1 102452456 PRDARADWHDJXRP-UHFFFAOYSA-N 192.262 2.236 0 40 AEAB CN[C@H]1C[C@H]1c1cccc(F)c1C 218695171 QLFZZAOXVWVQMX-ONGXEEELSA-N 179.238 2.209 0 40 AEAB CC[C@H](N)CCCC[C@H](N)CC 226106028 FLGFTNZDECGPIR-AOOOYVTPSA-N 172.316 2.021 0 40 AEAB CC(C)(O)C1CCC(F)CC1 584905864 QMQXIRBRDMQNBD-UHFFFAOYSA-N 160.232 2.286 0 40 AEAB Cn1c(=O)cc(Cl)c2ccccc21 269839 DCBIIUKJSLGVIH-UHFFFAOYSA-N 193.633 2.192 0 40 AEAB in-vitro COc1ccc2[nH]ccc2c1OC 2348515 XLORFNDUOILHCM-UHFFFAOYSA-N 177.203 2.185 0 40 AEAB in-vitro Cn1cccc1CNC1CCCCC1 4657544 HRDRHDWQTTTYAN-UHFFFAOYSA-N 192.306 2.447 0 40 AEAB Cc1ccc([C@@H]2CCCN2C)cn1 13444117 SWNIAVIKMKSDBJ-NSHDSACASA-N 176.263 2.157 0 40 AEAB in-vitro Cc1cc(Cl)ccc1CCO 15441153 IKVBPXIVSGVNFZ-UHFFFAOYSA-N 170.639 2.183 0 40 AEAB CCCN[C@H](C)[C@H](C)CC 20084305 XIGAQVHJQKWWCO-RKDXNWHRSA-N 143.274 2.421 0 40 AEAB c1nc2c(s1)CCCC2 34136080 RMFVVPBBEDMZQI-UHFFFAOYSA-N 139.223 2.022 0 40 AEAB C=Cc1cc(OC)ccc1OC 35962234 HBZNAZRMQALFLI-UHFFFAOYSA-N 164.204 2.347 0 40 AEAB C=CC(=O)N[C@H](C)c1ccccc1F 36334381 UELFMYCVZLSWME-MRVPVSSYSA-N 193.221 2.189 0 40 AEAB CCOC(=N)c1cccs1 37928009 IJMOMMSECUQUFV-UHFFFAOYSA-N 155.222 2.110 0 40 AEAB C[C@@H](O)c1ccc(NC(C)(C)C)nc1 72225830 ZYKDARRKBFHRFB-MRVPVSSYSA-N 194.278 2.345 0 40 AEAB O=Cc1cc(C(F)(F)F)co1 82404446 HZXKGUWZFQJRBG-UHFFFAOYSA-N 164.082 2.111 0 40 AEAB CC(C)c1cncc(C=O)c1 82408613 YCXLDSHGHNLZAS-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB CCCOc1cc(F)cc(CCO)c1 95732086 UOOSCPFRCKGXKV-UHFFFAOYSA-N 198.237 2.149 0 40 AEAB CC(=O)c1cc(C)c(Cl)cn1 95763791 WDSYAMVNTIPSRE-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB O=C1CCc2cc(OC(F)F)ccc21 104487493 QRUCUZLKONANKP-UHFFFAOYSA-N 198.168 2.417 0 40 AEAB CCCCCC1=C[C@H](O)[C@@H](O)CC1 221787916 XRHUKZJFVJUFDC-QWRGUYRKSA-N 184.279 2.009 0 40 AEAB biogenic,in-vitro Oc1cc(F)cc(OC(F)(F)F)c1 306719235 KBUMJMMCKJGFDU-UHFFFAOYSA-N 196.099 2.430 0 40 AEAB CCOC(=O)[C@@H](C)Nc1ccccc1 1649076 FMFDWCAQDWISCD-SECBINFHSA-N 193.246 2.050 0 40 AEAB Nc1cc(-c2cc(F)ccc2F)no1 3704528 XKSKXFAPWXTKAB-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB COc1cccc(C=O)c1OC(C)C 3887543 JRUKQVINIBATNZ-UHFFFAOYSA-N 194.230 2.295 0 40 AEAB CC[C@@H](NC)c1ccc(F)cc1 11757537 SORDPUKBFPOPMY-SNVBAGLBSA-N 167.227 2.496 0 40 AEAB in-vitro Cc1cccc(CNc2ncccn2)c1 12989390 CUWZFPRVRFEYDC-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CSC[C@@H](N)c1ccccc1 34079401 XWLILOASTKRWJX-SECBINFHSA-N 167.277 2.049 0 40 AEAB in-vitro CCOc1ccc2c(c1)[C@@H](N)CC2 42405059 OBOXJVBCBSBVRP-NSHDSACASA-N 177.247 2.031 0 40 AEAB CC[C@H](CN)Oc1ccccc1Cl 49834096 QKADNCAHLNNHCV-MRVPVSSYSA-N 199.681 2.456 0 40 AEAB in-vitro C=Cc1ccc(N(C)CC)nc1 72225249 YXUBRIRXJGBECT-UHFFFAOYSA-N 162.236 2.181 0 40 AEAB O=C(O)c1nccc2ccc(F)cc12 74273693 QOEOGRISHUBJEK-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CCc1c(Cl)ncnc1SC 82573264 TWNSRLUPJHPCBH-UHFFFAOYSA-N 188.683 2.414 0 40 AEAB CC1(C)C[C@@H]2C[C@](C)(CN2)C1 100070187 FRAKHUZTNLUGPB-SCZZXKLOSA-N 153.269 2.175 0 40 AEAB CCCCC(=O)c1cc(C)nn1C 159182168 SUPPJHCICWAZTG-UHFFFAOYSA-N 180.251 2.101 0 40 AEAB CCCC[C@H]1C[C@@H](O)CN1CCCC 217879862 WGIMVCXZMNMXLW-NWDGAFQWSA-N 199.338 2.412 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]2CN 218262928 LOOLODWQRYYSIH-MRTMQBJTSA-N 153.269 2.017 0 40 AEAB Nc1cc(OC(F)F)ccc1F 238705911 DJYZBFXGMCLFDO-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB CCc1cccc(CC)c1C1CNC1 1857794073 IFBMURWMQIECCT-UHFFFAOYSA-N 189.302 2.498 0 40 AEAB CC(C)c1cn2cccc(O)c2n1 337796 XXTKYABHCAKLFJ-UHFFFAOYSA-N 176.219 2.163 0 40 AEAB CCC[C@@H](C)NC(=O)c1cccnc1 4666531 DDBANNHSXARQEV-SECBINFHSA-N 192.262 2.000 0 40 AEAB Cc1ccc(C2=NN(N=O)CC2)cc1 4728812 MSFIKYRSOXZBHD-UHFFFAOYSA-N 189.218 2.086 0 40 AEAB Cc1ccncc1[C@H]1CCCN1C 4774060 COIKDFOCBSAINO-LLVKDONJSA-N 176.263 2.157 0 40 AEAB C=C[S@](=O)Cc1ccccc1 5158028 SMWJPJLZIVEXKQ-LLVKDONJSA-N 166.245 2.079 0 40 AEAB C[C@H](N)c1ncc(-c2ccccc2)o1 11587048 ZMYNPJZRCCAZCT-QMMMGPOBSA-N 188.230 2.361 0 40 AEAB in-vitro c1cn(CC2CCCCC2)cn1 13580720 KMPWYLDBCZNFAK-UHFFFAOYSA-N 164.252 2.463 0 40 AEAB CC(C)Cc1ccc(CCN)cc1 19780115 QQNHRVKUNBTYKN-UHFFFAOYSA-N 177.291 2.386 0 40 AEAB CC[C@@H](C)NC(=O)[C@@H]1CC=CCC1 32873702 OWSASHNLPPVCHT-NXEZZACHSA-N 181.279 2.257 0 40 AEAB CC(C)(C)c1ccc(N)c(O)c1 34526784 HFCOMOKKPQIADM-UHFFFAOYSA-N 165.236 2.272 0 40 AEAB in-vitro Fc1cccc(C2CCNCC2)c1F 38539100 NCLIFCTURKFISK-UHFFFAOYSA-N 197.228 2.432 0 40 AEAB in-vitro Cc1cc2oc(=O)[nH]c2cc1Cl 44672248 ORIHCLDAKSYERG-UHFFFAOYSA-N 183.594 2.083 0 40 AEAB N[C@H](CC1CCCC1)c1ncccn1 53820579 QRFMJIWTYOQQOK-SNVBAGLBSA-N 191.278 2.057 0 40 AEAB Cc1cc(NC(C)C)ncc1C=O 72222992 KAXVPUXLPSOAAV-UHFFFAOYSA-N 178.235 2.023 0 40 AEAB CC[C@@H]1[C@H](C)[C@@H]1C(=O)NC(C)(C)C 85430889 JEACVTHLHUIHCL-YIZRAAEISA-N 183.295 2.193 0 40 AEAB OC1(CC(F)(F)F)[C@H]2CCC[C@@H]21 100469819 VMQQIDUFHDDRRC-WDSKDSINSA-N 180.169 2.100 0 40 AEAB in-vitro CC(=O)OC[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100645083 MICUVFFRQQCBES-GJIXENTOSA-N 194.274 2.232 0 40 AEAB Cc1ccc(C(F)F)nc1 113222468 FVKGPHBNUKKAOZ-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB CCOCc1ccn([C@@H](C)CC)n1 408715468 QJKMIWVIAWYYQD-VIFPVBQESA-N 182.267 2.391 0 40 AEAB CC1CCC2(CC1)OCCCO2 4410694 JRRUILAUVAMODP-UHFFFAOYSA-N 170.252 2.330 0 40 AEAB Cc1cc(O)c(N)c(C)c1Cl 4428553 NMAZQRPNNZAYIW-UHFFFAOYSA-N 171.627 2.245 0 40 AEAB in-vitro C[C@@H]1[C@H](c2ccccc2)N1C 4775899 MKCZABZZOZOQTK-TZIJJQLOSA-N 147.221 2.062 0 40 AEAB CC(C)c1nc2ccccc2[nH]c1=O 12866610 CWFPSKVBKAPBPV-UHFFFAOYSA-N 188.230 2.047 0 40 AEAB C[C@@H]1C[C@H]1C(=O)NC1CCCCCC1 12884486 OUBJXQMRUAPSHZ-MWLCHTKSSA-N 195.306 2.481 0 40 AEAB O=C(C[C@H]1C=CCC1)NC1CCCC1 12984289 OXQMLPBNPLRBLH-JTQLQIEISA-N 193.290 2.402 0 40 AEAB CCC/C=C/[C@H]1OC[C@H](C)O1 33844135 WMWBRDXHCMVBJG-MUNZNRDXSA-N 156.225 2.104 0 40 AEAB O=CN1CCCC[C@H]1c1cccs1 39320357 BYIAOHWOVZELOT-VIFPVBQESA-N 195.287 2.432 0 40 AEAB CCc1ccc2[nH]c(=O)sc2c1 45236949 YDSXLCGOBXZYOK-UHFFFAOYSA-N 179.244 2.152 0 40 AEAB Cc1ccc(/C=C/CC(=O)O)o1 62710476 XIXQJFHTZOMTQI-NSCUHMNNSA-N 166.176 2.076 0 40 AEAB CC[C@@H](N)c1cnc(Cl)cc1C 72225892 FKFWRAPGNRRECY-MRVPVSSYSA-N 184.670 2.453 0 40 AEAB FC(F)c1cc(Cl)[nH]n1 85018748 UCLPOVPAYBMAGI-UHFFFAOYSA-N 152.531 2.001 0 40 AEAB Cc1c[nH]c2c(F)nccc12 96379319 WIFIWQRKGAGVEL-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CC(=O)CC(=O)c1ccc(F)c(F)c1 101835825 GNUUSLNYLJCTMP-UHFFFAOYSA-N 198.168 2.127 0 40 AEAB Fc1ccccc1CO[C@@H]1CCOC1 146710962 QGLNSUZBQMYCSY-SNVBAGLBSA-N 196.221 2.131 0 40 AEAB CCOC(=O)[C@]12CCCC[C@H]1C2 196700341 KVTJUYZGMNWRCR-WPRPVWTQSA-N 168.236 2.130 0 40 AEAB CC[C@H](C)C(=O)Nc1nccs1 30518 KVESYUWYOZVDBZ-LURJTMIESA-N 184.264 2.128 0 40 AEAB CC(C)[C@@H]1CCCC[C@H]1O 1640836 IXVGVVQGNQZQGD-DTWKUNHWSA-N 142.242 2.194 0 40 AEAB in-vitro CCCCO[C@@H](C)CC(C)(C)O 2250342 BUWVHGLDWMJNFI-VIFPVBQESA-N 174.284 2.353 0 40 AEAB C=CC(F)=C(F)F 2526257 FWTUDISDSYABRU-UHFFFAOYSA-N 108.062 2.250 0 40 AEAB O=C(NCl)OCc1ccccc1 3851755 AKOKZPSUQUNCPZ-UHFFFAOYSA-N 185.610 2.067 0 40 AEAB Cc1cc(NN)nc2c(C)cccc12 3887695 IDGTZROMJOZLQC-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB in-vitro Nc1ccc2c(c1)[C@H](N)c1ccccc1-2 4707287 AKTKXGABFWDIPW-CYBMUJFWSA-N 196.253 2.297 0 40 AEAB CC(=O)[C@@H]1C[C@@H]1c1cccs1 5383374 KQFRWDSOHCFHFQ-YUMQZZPRSA-N 166.245 2.441 0 40 AEAB COc1ccccc1NC(=S)S 6485125 PXJTZLRCBFFFLR-UHFFFAOYSA-N 199.300 2.322 0 40 AEAB Cc1cccc2c(C(=O)O)coc12 15017032 OJZFKUVTMWYITA-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB Cc1cc(C=O)cc(F)c1F 38529969 JYJHDXILRBVZBI-UHFFFAOYSA-N 156.131 2.086 0 40 AEAB CC(C)Nc1ccc(CCO)cc1 40738333 MMZMQBGNWKUYAA-UHFFFAOYSA-N 179.263 2.042 0 40 AEAB CC(C)CO[C@H]1CC(=O)C1(C)C 68576686 XWHNGZJGGCPHFF-VIFPVBQESA-N 170.252 2.027 0 40 AEAB in-vitro CCO[C@H]1C[C@@H](NC)C1(CC)CC 72302615 OBFBZFQVRPRNHC-ZJUUUORDSA-N 185.311 2.190 0 40 AEAB in-vitro Brc1cc2cnccc2[nH]1 82385402 QSQRGOAGPBBQFB-UHFFFAOYSA-N 197.035 2.325 0 40 AEAB C[C@@H]1N[C@H](C)Cc2cc(F)ccc21 82785487 RFUYINIEGOHIAM-SFYZADRCSA-N 179.238 2.421 0 40 AEAB C[C@H](N)[C@@H]1CCC[C@@H](C)C1 82815835 DJOVWJMYDZPCSB-HRDYMLBCSA-N 141.258 2.160 0 40 AEAB CC(C)C[C@@H](Cc1ccccc1)NN 104570042 WQIVVFZCTUKFTP-LBPRGKRZSA-N 192.306 2.107 0 40 AEAB CC(C)n1cc([C@H]2CCCCN2)cn1 107182411 NZYSNZMSNVADLS-LLVKDONJSA-N 193.294 2.279 0 40 AEAB COc1cc(F)c(C)cc1C(C)=O 147546896 UHWDTQUHYBBVIH-UHFFFAOYSA-N 182.194 2.345 0 40 AEAB Oc1c(F)cc(C(F)F)c(O)c1F 575629315 PTJDRVPXZFNVLY-UHFFFAOYSA-N 196.099 2.314 0 40 AEAB C[C@@H]1CCC[C@@H](C)N1C(=S)S 1675170 CNYKJEKABIZVOX-RNFRBKRXSA-N 189.349 2.464 0 40 AEAB O=Nc1ccc(/C=C/C(=O)O)cc1 4962253 SMYFBUJZRBVRHQ-ZZXKWVIFSA-N 177.159 2.182 0 40 AEAB COc1ccc2c(c1)[C@@H](O)CCC2 13683726 NKFNEIYWSQIOLY-NSHDSACASA-N 178.231 2.065 0 40 AEAB CCCOc1ccc(OC)cc1N 22161538 NYOFHPHWNWJULD-UHFFFAOYSA-N 181.235 2.066 0 40 AEAB Cc1ccc2ccc(C(=O)O)nc2c1 26441109 GPSSUARWYWJXCZ-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB C/C=C\[C@@H](CCC)C(=O)O 30731335 WTMAHJABDOHPDJ-GLCRXLCDSA-N 142.198 2.063 0 40 AEAB endogenous,world CCCCCNCCN[C@H](C)CC 39712257 GFVFDGKAMHTYHM-LLVKDONJSA-N 186.343 2.154 0 40 AEAB CCN[C@@H](C)c1nc2ccccc2[nH]1 49754105 QQFBWKHCQKMZBX-QMMMGPOBSA-N 189.262 2.233 0 40 AEAB COc1ccc(CC(C)(C)O)cc1C 57489421 LXKZLKQUUBJHFB-UHFFFAOYSA-N 194.274 2.317 0 40 AEAB CCNc1cc(Cl)ccc1C(=O)O 62787298 VYPGPUCXQSDVFK-UHFFFAOYSA-N 199.637 2.470 0 40 AEAB Cc1ccc2[nH]ccc2c1C(=O)O 89204311 RXUCBSBKXSNLIR-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB Cc1ccc(CNCc2ccco2)[nH]1 226018775 ZMWVHJXLBUCDRE-UHFFFAOYSA-N 190.246 2.206 0 40 AEAB O=C1CCCC(F)(F)CC1 231446955 RKIWUWZJHFDJCC-UHFFFAOYSA-N 148.152 2.155 0 40 AEAB CC1(C)OC(=O)[C@H]2CCCC[C@H]21 1725755 UPMLSDVHIQUHDV-JGVFFNPUSA-N 168.236 2.128 0 40 AEAB CCCCC[C@@H]1CCCN1 3732230 LVLVZGGJJOWJSU-SECBINFHSA-N 141.258 2.319 0 40 AEAB in-vitro Nc1cccc2c1[C@@H]1C=C[C@H]2C1 5162039 RRCPJARHHBDAEN-JGVFFNPUSA-N 157.216 2.410 0 40 AEAB C[C@H]1C[C@H]1C(=O)N[C@@H]1CCCC[C@H]1C 5662522 URSHPEXHKVYLIY-LMLFDSFASA-N 195.306 2.337 0 40 AEAB C1=CC=C2C=CC=CC(=C1)O2 6118954 JHMIUVIYZGGKFX-UHFFFAOYSA-N 144.173 2.467 0 40 AEAB C[C@@H](CN)Cc1ccc(Cl)cc1 11975022 NEHVJAIUVSDWOR-MRVPVSSYSA-N 183.682 2.477 0 40 AEAB O=C(O)/C=C\c1ccc2ccccc2n1 12410253 QHJIDQGIAPCVMU-FPLPWBNLSA-N 199.209 2.333 0 40 AEAB O=C(Nc1cc(F)ccc1F)C1CC1 19935155 JHPZXURYURCBAV-UHFFFAOYSA-N 197.184 2.313 0 40 AEAB Cc1ccc(C)c(CCC(=O)O)c1 32138418 YJUKGBIRIXQUJY-UHFFFAOYSA-N 178.231 2.321 0 40 AEAB in-vitro Cc1ccc([C@@H]2C[C@H]2[C@@H](C)N)cc1 36056701 ZANPYCAOZGHCPT-USWWRNFRSA-N 175.275 2.446 0 40 AEAB CC[C@H](O)c1ccc(F)c(F)c1 36156244 YODCHFWWRFXLGD-VIFPVBQESA-N 172.174 2.408 0 40 AEAB Clc1nccc(C2CC2)n1 38580155 QILQSGMEWRSKHW-UHFFFAOYSA-N 154.600 2.007 0 40 AEAB in-vitro CCC(=O)c1cnc(N(C)C)c(C)c1 72222062 ZSDKNECZKWZMNK-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB Cc1ccc(Cl)c(O)c1C=O 83137548 LPMXSVMNUSEYPY-UHFFFAOYSA-N 170.595 2.167 0 40 AEAB CC(=O)C1CC(C(F)(F)F)C1 575441165 NGRGOFUGJBZRPI-UHFFFAOYSA-N 166.142 2.164 0 40 AEAB CCSc1cccnc1C(C)=O 1857788524 QSYSNLFAGWSYID-UHFFFAOYSA-N 181.260 2.396 0 40 AEAB Cc1cc(/C=C/C(=O)O)ccc1F 2504952 JYOBWKXNZLNLRY-HWKANZROSA-N 180.178 2.232 0 40 AEAB in-vitro CNc1sc(C(C)=O)cc1C 4506052 ABBGEWMUTUQRTK-UHFFFAOYSA-N 169.249 2.301 0 40 AEAB Clc1ccccc1O[C@@H]1CCNC1 14632091 APUWIMBTIDIKKZ-MRVPVSSYSA-N 197.665 2.081 0 40 AEAB in-vitro CN1CCC(=O)C[C@H]1c1ccccc1 22004215 FPQMUDFTSPDPCD-LBPRGKRZSA-N 189.258 2.022 0 40 AEAB CC(=O)C(F)(F)C(=O)c1ccccc1 22004324 BAMPPWBGPVMCLP-UHFFFAOYSA-N 198.168 2.094 0 40 AEAB CC(C)c1ncc(C=O)s1 39062732 AQUYPRJMFNPTGE-UHFFFAOYSA-N 155.222 2.079 0 40 AEAB in-vitro CC[C@H](C)c1nc(C)cnc1OC 39114263 VPZHXSRAUPOUQO-ZETCQYMHSA-N 180.251 2.307 0 40 AEAB CCC(=O)CCCCCC(=O)O 43769254 BMDUEIZQNLDNCI-UHFFFAOYSA-N 172.224 2.001 0 40 AEAB Cc1ccc(-n2nc(N)cc2C)cc1 54404731 RCTWHQCHWFMGQL-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB in-vitro NC[C@@H]1C[C@H]1C1CCCCC1 54587110 WYPPRMHABPCGAL-UWVGGRQHSA-N 153.269 2.162 0 40 AEAB O[C@H](c1ccccc1)C1CCOCC1 61673163 DAXAFMSSNPTLPA-GFCCVEGCSA-N 192.258 2.147 0 40 AEAB Cc1cccc([C@H]2C[C@H]2CO)c1 70453133 BVBZFGOPWRCASY-WDEREUQCSA-N 162.232 2.091 0 40 AEAB CNC/C=C/c1cccc(C)c1 70453134 RXTFKKUTZZBKGT-QPJJXVBHSA-N 161.248 2.228 0 40 AEAB CC[C@@H](OCCN)c1ccc(C)cc1 72220037 ATTXLEHAASECGR-GFCCVEGCSA-N 193.290 2.421 0 40 AEAB CCOc1cccc(C)c1C(=O)OC 72226036 OBRYYRXKXANKBV-UHFFFAOYSA-N 194.230 2.180 0 40 AEAB C1=C(c2ccccc2)CNCC1 75544140 ZKGZDIKALAEIGH-UHFFFAOYSA-N 159.232 2.063 0 40 AEAB in-vitro CC(C)N1CCc2cc(N)ccc2C1 82789876 UBNPILZOPCTZKF-UHFFFAOYSA-N 190.290 2.035 0 40 AEAB C[C@@H](c1ccccc1)C1(N)CC1 82850375 XQWXIBXLOSAGPW-VIFPVBQESA-N 161.248 2.281 0 40 AEAB O[C@H](c1ncc[nH]1)C1CCCCC1 83824388 VOPMKFZJCMHEAD-VIFPVBQESA-N 180.251 2.023 0 40 AEAB CC(C)COc1cc(F)cc(CO)c1 95739742 RNZVARNNJZSBOI-UHFFFAOYSA-N 198.237 2.353 0 40 AEAB Cc1cc(F)c(Cl)cc1C(=O)O 108300143 BEABJMMELPCZAP-UHFFFAOYSA-N 188.585 2.486 0 40 AEAB CN(C)c1cccc(C(=O)C(F)F)c1 306187558 BDIYROXUXXDQRH-UHFFFAOYSA-N 199.200 2.200 0 40 AEAB CC(C)(C)[C@H]1C[C@H](CCO)C1 1542984480 JINQBBRIWBLMIS-KYZUINATSA-N 156.269 2.441 0 40 AEAB CCOP(=O)(OCC)[C@H](C)OC 1565079 RQGYURRQCBNYMR-SSDOTTSWSA-N 196.183 2.245 0 40 AEAB CC(C)C(=O)OC1CCCC1 1693586 MKIBNFZXBZAOJL-UHFFFAOYSA-N 156.225 2.128 0 40 AEAB Cc1ccc(F)c2cc(C(=O)O)[nH]c12 3748664 OVWFILNRMAXMMM-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB CC1=C[C@H](O)c2ccccc21 3848269 GSQPELZRDBGGHB-JTQLQIEISA-N 146.189 2.137 0 40 AEAB CSC1=N[C@H](C)CN1CC(C)C 5530105 MIPYOPKWHUFCBM-MRVPVSSYSA-N 186.324 2.066 0 40 AEAB CCC(=O)Nc1cc(N)ccc1Cl 20342965 DRKPNFLCKKITDO-UHFFFAOYSA-N 198.653 2.271 0 40 AEAB Cc1cc2c(c(=O)o1)C=CC(C)(C)O2 26897664 HXXIFLAWGKQKAG-UHFFFAOYSA-N 192.214 2.132 0 40 AEAB Cc1cccc(Cn2ccnc2)c1 35143441 QAHKQESOBNRNSZ-UHFFFAOYSA-N 172.231 2.240 0 40 AEAB CCC[C@@H](N)CN(C)C1CCCCC1 36873559 ODTRPPIQUKAVJU-LLVKDONJSA-N 198.354 2.378 0 40 AEAB O=C(O)[C@@H]1CC12CCCCCC2 38415999 FOBZAFPBSOXPSX-QMMMGPOBSA-N 168.236 2.432 0 40 AEAB CC(C)=C1CCC(=O)CC1 39269168 UJYNKPIXFNHCOE-UHFFFAOYSA-N 138.210 2.466 0 40 AEAB O[C@@H]1CCCc2cc(F)ccc21 39269584 MGGXOEPZSHISLF-SNVBAGLBSA-N 166.195 2.195 0 40 AEAB in-vitro CNC[C@@H]1C[C@]1(C)c1ccccc1C 54589983 RIJAIMIEOIZJQV-AAEUAGOBSA-N 189.302 2.492 0 40 AEAB CCOc1c(C)cccc1CNC 95094829 FYDJPXKKPFASBR-UHFFFAOYSA-N 179.263 2.113 0 40 AEAB O=C(O)c1cnc(Cl)c(C2CC2)c1 95883925 VDVBTAOLRWLUMM-UHFFFAOYSA-N 197.621 2.311 0 40 AEAB in-vitro C1=C[C@@H]2C=C[C@H]3[C@@H]4[C@@H]5N=N[C@@H]4[C@H]2[C@H]5[C@@H]13 104289462 UARVSLBIPQYALF-VIXLETMSSA-N 184.242 2.053 0 40 AEAB CNc1ncc(Cl)cc1C 146193467 ZNBPMMOKGXCIKP-UHFFFAOYSA-N 156.616 2.085 0 40 AEAB O=C(O)C1=CCCc2ccc(F)cc21 4886837 VTTFPHRFOCQTCD-UHFFFAOYSA-N 192.189 2.240 0 40 AEAB ClC1(Cl)C[C@H]1Cn1ccnc1 7343679 FCQUAWKZVJVDDW-LURJTMIESA-N 191.061 2.077 0 40 AEAB CN[C@@H](C)CCc1ccc(OC)cc1 11631387 DZWSRSUTTSTGNU-JTQLQIEISA-N 193.290 2.236 0 40 AEAB O=C(O)C(F)(F)C1CCCCC1 31829507 CYEMJDCNRYXDDT-UHFFFAOYSA-N 178.178 2.287 0 40 AEAB Cc1ccc(O[C@@H]2CCC[C@H]2O)cc1 37694716 SAXJCPXPQBVTTD-VXGBXAGGSA-N 192.258 2.287 0 40 AEAB O=C(O)c1ccc2c(O)cccc2c1 38234801 SMAMQSIENGBTRV-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB Cc1ccc2c(c1)CCCO2 39274658 IBUHLIDJSRXQFP-UHFFFAOYSA-N 148.205 2.320 0 40 AEAB in-vitro C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1 68576305 NEEWUTFVPCPKGE-PSASIEDQSA-N 179.238 2.291 0 40 AEAB Fc1ccccc1OC[C@@H]1CCOC1 70234442 UMBKXHVVJBKMRH-SECBINFHSA-N 196.221 2.241 0 40 AEAB CC(C)c1nc2c(s1)[C@H](C)NCC2 75397540 LYUIEVRHMQYKKN-ZETCQYMHSA-N 196.319 2.473 0 40 AEAB C[C@@H](CO)c1ccccc1Cl 78946175 XQTCGNGYRGOUJB-ZETCQYMHSA-N 170.639 2.436 0 40 AEAB COc1c(Cl)csc1C(=O)O 84227789 QKQILOFGDVQQJE-UHFFFAOYSA-N 192.623 2.108 0 40 AEAB CO[C@H](C)c1ccc([C@@H](C)N)cc1 85391656 UDLWBUQDBYNUCX-RKDXNWHRSA-N 179.263 2.414 0 40 AEAB Cc1cc(NCC(C)C)ccn1 97162103 OKAKQPDYLWIOFL-UHFFFAOYSA-N 164.252 2.458 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)OC(=O)C2 100071097 AXRMSBLBSHJLGO-OIBJUYFYSA-N 168.236 2.128 0 40 AEAB endogenous,in-man CCc1nc(C)cc2[nH]ccc12 223716738 XZLKTVBWAXZTHC-UHFFFAOYSA-N 160.220 2.434 0 40 AEAB CC(C)(C)OC(=O)NC[C@H]1C=CCC1 225750706 LGWBUAVHKWISNZ-VIFPVBQESA-N 197.278 2.477 0 40 AEAB CCCn1ncc2ccc(C=O)cc21 242538749 JECMALCTRIJNFU-UHFFFAOYSA-N 188.230 2.259 0 40 AEAB CC(C)Oc1ncc(Cl)cc1C=O 242677133 SZMLAVICIIFRQI-UHFFFAOYSA-N 199.637 2.335 0 40 AEAB in-vitro Cc1ccc([C@@H]2C[C@H]2[C@H](C)O)cc1 242750330 ZLPZLCQXJTVCKY-DLOVCJGASA-N 176.259 2.479 0 40 AEAB COc1ccccc1[C@@H]1OC[C@H](C)O1 1677472 BCDSZJULBLLRHS-GZMMTYOYSA-N 194.230 2.129 0 40 AEAB c1csc(-c2ccon2)c1 2539766 IWMABJZZIWFKGH-UHFFFAOYSA-N 151.190 2.403 0 40 AEAB CCCOc1ccc(NC(C)=O)cc1 3164281 WDRXFPOGKSGHFM-UHFFFAOYSA-N 193.246 2.434 0 40 AEAB CC1(C)/C(=C/C(=O)O)[C@H]2CC[C@@H]1C2 4701667 XXBXCBIFNWCCMR-HNEQRXQUSA-N 180.247 2.454 0 40 AEAB CC[C@H](C)CNCc1ccco1 20084021 HXJPXIFVFIFERZ-VIFPVBQESA-N 167.252 2.415 0 40 AEAB Cc1ccc(C[C@H](O)C2CC2)cc1 32006931 OBGVNAJPYDPQPG-LBPRGKRZSA-N 176.259 2.308 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)N(C)c1ccccc1 33019596 WSVMPHNRSCTNCA-KOLCDFICSA-N 189.258 2.305 0 40 AEAB Cc1ccc2c(c1)[C@@H](C)C(=O)O2 34075657 LUNLYCSGQMMIMI-SSDOTTSWSA-N 162.188 2.018 0 40 AEAB c1ccc2oc(NC3CC3)nc2c1 37979800 RBWTZZBBNZQPIN-UHFFFAOYSA-N 174.203 2.402 0 40 AEAB in-vitro CCn1ccc(=O)c2ccccc21 39220706 DKWDDXCZKFLKQJ-UHFFFAOYSA-N 173.215 2.021 0 40 AEAB CC(C)[C@@H](CN)Cc1ccccc1 41200006 HJKKLLPDJVIPSF-GFCCVEGCSA-N 177.291 2.460 0 40 AEAB in-vitro Cc1cc(C)c2c(c1)C(=O)[C@@H](C)O2 43633209 GXMKKWHWGDCHSC-MRVPVSSYSA-N 176.215 2.267 0 40 AEAB CC(C)Nc1ncccc1F 54700466 LNFQEBRELITQNC-UHFFFAOYSA-N 154.188 2.041 0 40 AEAB Fc1cccc(OC[C@@H]2CCCO2)c1 70233549 YYJJQRCUOAWUSZ-NSHDSACASA-N 196.221 2.384 0 40 AEAB Fc1ccccc1OC[C@@H]1CCCO1 70233612 XSFNXWWJWSBZMF-VIFPVBQESA-N 196.221 2.384 0 40 AEAB C1=C[C@H]2C[C@H]1CN2Cc1ccccc1 100058625 LXICLGVNNWLLTE-STQMWFEESA-N 185.270 2.447 0 40 AEAB in-vitro Cc1[nH]c(=O)c2ccccc2c1C 142913741 JQLJFGGQVGOMCJ-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB N[C@@H](CCCC[C@@H](N)C1CC1)C1CC1 1857794185 LLMQKDGPJAFCAU-TXEJJXNPSA-N 196.338 2.021 0 40 AEAB CC(C)NC(=O)C(C(C)C)C(C)C 1599879 NYDOVGRKWFWMDH-UHFFFAOYSA-N 185.311 2.439 0 40 AEAB C[C@@H]1CCO[C@H](Cc2ccccc2)O1 1622039 BKOLAFYRIGGULV-PWSUYJOCSA-N 192.258 2.381 0 40 AEAB CC(C)[C@@H](CO)c1ccccc1 3075579 CFBBCIIDENOGQU-LLVKDONJSA-N 164.248 2.419 0 40 AEAB C[C@@H](N)CSCc1ccccc1 3631185 YBXUPVOPTJSFNL-SECBINFHSA-N 181.304 2.267 0 40 AEAB CCN[C@H](C)c1cccc(O)c1 19476234 NTFSLRLKYHBFPY-MRVPVSSYSA-N 165.236 2.063 0 40 AEAB in-vitro C[C@H](N)Cc1nc2ccccc2s1 26516477 KMRRDPCZPJICFO-ZETCQYMHSA-N 192.287 2.186 0 40 AEAB OCc1ccc2cc(O)ccc2c1 34484457 KROVHQCEBMIYGB-UHFFFAOYSA-N 174.199 2.038 0 40 AEAB CN[C@@H]1CCOc2c(C)cccc21 35652687 VAFODZCPNWYTNE-SNVBAGLBSA-N 177.247 2.038 0 40 AEAB Fc1ccc(OC(F)F)cc1 41167737 YCHCTKYETOOKMH-UHFFFAOYSA-N 162.110 2.427 0 40 AEAB in-vitro Cc1ccc(F)cc1[C@H](C)O 52138563 LJXLBNVJZYRSMC-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB in-vitro O=Cc1c[nH]c(-c2ccccc2F)n1 71500572 UQUCXRMOQAAHEU-UHFFFAOYSA-N 190.177 2.028 0 40 AEAB c1ncc(C2CCCC2)[nH]1 164715621 CGIMMBYSEYEURG-UHFFFAOYSA-N 136.198 2.067 0 40 AEAB COC(=O)/C(C)=C\c1ccccc1 1707194 QILOUBBQVGUFNG-HJWRWDBZSA-N 176.215 2.263 0 40 AEAB CCCCC(=O)c1ccc(O)cc1O 2191375 VSJCHGYLCJUPRX-UHFFFAOYSA-N 194.230 2.471 0 40 AEAB c1cnc2ccc3[nH]cnc3c2c1 6094302 UYVFEZBIQHCLBF-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB O=C(Nc1cccnc1)c1ccccc1 11535723 BBTGWRLIETYEJO-UHFFFAOYSA-N 198.225 2.334 0 40 AEAB CC(C)Cc1cccnc1 12358983 DEGXTCKEZCCZOP-UHFFFAOYSA-N 135.210 2.280 0 40 AEAB endogenous,in-man CCCCCc1cn[nH]c1 13547568 WLLPPYCYEXLVGO-UHFFFAOYSA-N 138.214 2.142 0 40 AEAB CC[C@@H](NN)c1ccc(Cl)cc1 19393466 KSVGNPQMNDMHSF-SECBINFHSA-N 184.670 2.254 0 40 AEAB CC(C)COc1cncc(Cl)n1 19415948 SDCKYWPFPKFGLU-UHFFFAOYSA-N 186.642 2.165 0 40 AEAB in-vitro CCCOc1ccccc1CNC 19776909 KFYHGXRLXSJBJL-UHFFFAOYSA-N 179.263 2.195 0 40 AEAB CCN(CC)C(=O)NC(C)(C)CC 20573141 IHNMADRVDSNVQR-UHFFFAOYSA-N 186.299 2.226 0 40 AEAB CCOCc1ccc(OC)cc1 33604977 MAJJDGWXCUOAJY-UHFFFAOYSA-N 166.220 2.232 0 40 AEAB in-vitro O=CN1CCC[C@@H]1c1ccc(F)cc1 72221830 NQTWAPPUGHHOOE-LLVKDONJSA-N 193.221 2.119 0 40 AEAB C[C@H](O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C 95891427 DLLWYTGUPJUVGW-AXTSPUMRSA-N 168.280 2.440 0 40 AEAB C[C@@H]1[C@@H](C(=O)O)C[C@@H]2C[C@@H]1C2(C)C 100813965 YCJJWXPLEWSYFQ-HXFLIBJXSA-N 182.263 2.389 0 40 AEAB O=C1CCc2ccc(OC(F)F)cc21 104516026 IIFUKOKDTFTKCA-UHFFFAOYSA-N 198.168 2.417 0 40 AEAB CC(C)(C)OC(=O)/C=C\C(F)(F)F 140521315 AMBVAEUIRPBJOA-PLNGDYQASA-N 196.168 2.447 0 40 AEAB CC1C[C@H](F)C[C@@H](F)C1 142520300 VYSGGVJZZXNONI-BQBZGAKWSA-N 134.169 2.483 0 40 AEAB CCC[C@@H]1c2cc[nH]c2CCN1C 223709574 ZLTMWVLRFIXYPG-LLVKDONJSA-N 178.279 2.344 0 40 AEAB Cc1ccc([S@](C)(=N)=O)cc1C 256053967 UJWPRSQSHOXBTK-GFCCVEGCSA-N 183.276 2.339 0 40 AEAB COc1ccc(C2CC2)c(CO)c1 1250034751 AGYZJXVRQNVPSW-UHFFFAOYSA-N 178.231 2.065 0 40 AEAB COC(=O)Nc1ccc(F)cc1F 6126169 DREYKINMQVKMMQ-UHFFFAOYSA-N 187.145 2.143 0 40 AEAB COc1ccc(C(=O)C2CC2)cc1F 15014317 DLFQTVCPWYICRF-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB CC[C@@H](C(=N)N)c1ccccc1 33640804 QFQGEGZHVVKSEK-SECBINFHSA-N 162.236 2.116 0 40 AEAB Cc1ccc(CCC[C@@H](C)N)cn1 34317319 QNGUGCYSWLIGCT-SECBINFHSA-N 178.279 2.060 0 40 AEAB Fc1ccc(C2=NCCC2)cc1 38301544 RWAFNYAXDUXSKI-UHFFFAOYSA-N 163.195 2.409 0 40 AEAB CC[C@H]1Oc2ccccc2C1=O 39136408 DDIIPWRNYXSFPL-MRVPVSSYSA-N 162.188 2.040 0 40 AEAB C[C@H]1C[C@@]1(CN)c1ccc(F)cc1F 76637187 KZDOWKNIVNQAPR-CPCISQLKSA-N 197.228 2.201 0 40 AEAB C=Cc1ncccc1Br 82046637 DOCFMUXZWGZPIM-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB CCOC(=O)c1coc2c1CCCC2 85399214 KBXPYTFLPGGHSD-UHFFFAOYSA-N 194.230 2.335 0 40 AEAB O=Cc1cc(Cl)cc2[nH]ncc12 89196484 SHIGJAXFNBIZHA-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB Cc1ccc(C(=O)O)c(C(C)C)n1 95949945 ZATYBJLZVBGRRG-UHFFFAOYSA-N 179.219 2.212 0 40 AEAB in-vitro CC[C@H](O)Cc1ccc(F)c(C)c1 96543516 FFZYHSMPTIZXIE-JTQLQIEISA-N 182.238 2.448 0 40 AEAB O=C(O)[C@H]1C[C@@H]1c1cc(F)cc(F)c1 166798503 HTBFXVSSTRTNEA-BDAKNGLRSA-N 198.168 2.153 0 40 AEAB CC(=O)c1ccn(CC2CC(C)C2)n1 575410932 RTVFEKYISOHEMX-UHFFFAOYSA-N 192.262 2.132 0 40 AEAB c1cc(COc2nccs2)ccn1 585650904 HRADGBQDYCHNQT-UHFFFAOYSA-N 192.243 2.117 0 40 AEAB c1cncc(COC2CCC2)c1 1206318333 RKARFMSHKPFBQR-UHFFFAOYSA-N 163.220 2.151 0 40 AEAB CSC(=C[n+]1ccccc1)SC 386944 CTIPHILMYHRASM-UHFFFAOYSA-N 198.336 2.456 0 40 AEAB CC(=O)CCSc1ccc(O)cc1 1679642 ZXMUNHIUNYUTTH-UHFFFAOYSA-N 196.271 2.463 0 40 AEAB Cc1cc(C)n(-c2cccc(F)n2)n1 3128509 NMKINQOWTXJIJH-UHFFFAOYSA-N 191.209 2.023 0 40 AEAB Cc1cc(C)c2c(c1C)C(=O)C2 3847812 OXVFHTGEKIPSRS-UHFFFAOYSA-N 160.216 2.351 0 40 AEAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@H]12 5409748 TYYHLWAJCCMWCH-UTLUCORTSA-N 168.236 2.128 0 40 AEAB CCOC(=O)c1ccc(N=O)cc1 5701089 QKVJSTCHTZXKHI-UHFFFAOYSA-N 179.175 2.261 0 40 AEAB Cc1cc(CO)c(C)n1C(C)C 8727868 OOVMVXKRTGXHDG-UHFFFAOYSA-N 167.252 2.178 0 40 AEAB CCOc1ccc(OC)cc1C(C)=O 20133918 QHIFTBHIWLURKI-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB Cc1cc2nc(NN)sc2cc1C 22124887 QNPPOSLNDDRPTR-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB in-vitro c1nc(NC2CC2)c2ccsc2n1 36803822 WUKKJPSLDUVLPZ-UHFFFAOYSA-N 191.259 2.266 0 40 AEAB CC[C@H](O)c1ccc(N(C)C)cc1 38350466 FRDORHHXSGBNCP-NSHDSACASA-N 179.263 2.196 0 40 AEAB CC[C@@]1(C)Oc2ccc(N)cc2O1 39253581 ZFOWCCGICLWLGD-JTQLQIEISA-N 179.219 2.166 0 40 AEAB in-vitro Cc1cccc([C@H]2C[C@@H]2CN)c1 40829566 PDGGJTWTUULHJG-GHMZBOCLSA-N 161.248 2.057 0 40 AEAB CCOc1ccc([C@H](C)O)cc1C 41201399 VMXCCALCSCINAE-VIFPVBQESA-N 180.247 2.447 0 40 AEAB CCOC(=O)Cc1ccc(CC)cc1 43503540 WKGJQUDONDDASX-UHFFFAOYSA-N 192.258 2.355 0 40 AEAB OCCCc1ccc2ccccc2n1 44396285 SZMLTFOLQWEQFJ-UHFFFAOYSA-N 187.242 2.160 0 40 AEAB in-vitro Cc1ccccc1CC1(C(=O)O)CC1 49806588 AIKRTHLZCJHDIM-UHFFFAOYSA-N 190.242 2.402 0 40 AEAB COC(=O)[C@@H](C)c1ccc(F)cc1 52233144 HRSNKYJSOMIHNH-ZETCQYMHSA-N 182.194 2.102 0 40 AEAB C[C@@H]1SCCN[C@H]1c1ccccc1 68575710 YLKRSWDSQCVVGY-GXSJLCMTSA-N 193.315 2.453 0 40 AEAB in-vitro Clc1nccc2c1NCCC2 88189361 CTVWMAXLCADLIO-UHFFFAOYSA-N 168.627 2.093 0 40 AEAB in-vitro C/C(N)=C/C(=S)Nc1ccccc1 104194455 IHBKCGKWJRNERI-FPLPWBNLSA-N 192.287 2.288 0 40 AEAB CC(=O)OCC(C)(C)C(F)(F)F 114396807 DPNVKTGJZXZCSS-UHFFFAOYSA-N 184.157 2.138 0 40 AEAB CC1(C)CNc2ccnc(Cl)c21 953057615 BYEDKZNTARHLSO-UHFFFAOYSA-N 182.654 2.438 0 40 AEAB CN(C)[C@@H]1CCc2ccccc2C1 4721150 WGCDXGZYCIMFTN-GFCCVEGCSA-N 175.275 2.106 0 40 AEAB CCCC(=O)c1c(C)n[nH]c1C 26438656 ALDVFRVUYOBKBT-UHFFFAOYSA-N 166.224 2.009 0 40 AEAB COc1ccccc1-n1ccnc1C 39292748 KQYGIUJRZOLGBH-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB C[C@@H](O)c1nc(C2CC2)cs1 68911680 VXRSKOZTZBUVAA-RXMQYKEDSA-N 169.249 2.074 0 40 AEAB in-vitro Cc1ccc(C(=O)N(C)C)c(C)c1 70223098 LSRGKRNRJCBSCK-UHFFFAOYSA-N 177.247 2.005 0 40 AEAB Cc1nc(NC(C)C)ccc1[C@@H](C)O 72224045 ZIFCUXFHOTWKME-SECBINFHSA-N 194.278 2.264 0 40 AEAB Cc1cc(C[C@H](C)O)ccc1F 84286698 GWNFJRDHUXYVLE-QMMMGPOBSA-N 168.211 2.057 0 40 AEAB CCN1C(=O)Cc2cc(Cl)ccc21 96026262 WWCWTUYWYOALRP-UHFFFAOYSA-N 195.649 2.249 0 40 AEAB CC(C)Oc1c(F)cccc1C=O 144124368 VVGQDLBDQLYWJB-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB CC[Si](C)(C)CCC(=O)O 195760927 RUFZEAJSWQNOTH-UHFFFAOYSA-N 160.289 2.189 0 40 AEAB C[Si]1(C)CCCC(=O)CC1 195765361 BBDSTPXFTIJXPJ-UHFFFAOYSA-N 156.301 2.448 0 40 AEAB CCCC[C@H]1C[C@@H](OC(C)C)CN1 217856020 HTJGPNSRBQDNTF-WDEREUQCSA-N 185.311 2.332 0 40 AEAB CC[C@@H]1N[C@H](C)Cc2[nH]ccc21 223708767 WLPLOGZYKCBALW-APPZFPTMSA-N 164.252 2.000 0 40 AEAB Fc1ccc(CNC2CC2)s1 238852631 GRGLWCSTPQMDPM-UHFFFAOYSA-N 171.240 2.139 0 40 AEAB COC(=O)c1c(C)cc(OC)cc1C 3847169 HBCCJANLIBHNEU-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB in-vitro CCC(CC)[C@@H](O)CCCN(C)C 5498176 CDNULJYYRLQZOV-NSHDSACASA-N 187.327 2.125 0 40 AEAB Cc1cnc2c(O)cccc2c1 6266418 LHPOFWYKNOUJJN-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB Cc1cc2ccccc2nc1C=O 14983293 PJEIWNDQRUDUBL-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CNc1ccc(F)c(F)c1F 20044785 XTUWTPWTMLHWQF-UHFFFAOYSA-N 161.126 2.146 0 40 AEAB O[C@H]1CCCC[C@H]1NC1CCCCC1 37490594 TYGHMBIHLZRATP-NEPJUHHUSA-N 197.322 2.212 0 40 AEAB CCCc1nccnc1Cl 39306384 QWXNQYXBZDNOSP-UHFFFAOYSA-N 156.616 2.083 0 40 AEAB Cc1cccc2c1NC(=O)CS2 45946619 ZBVNTKPPYLNWHH-UHFFFAOYSA-N 179.244 2.039 0 40 AEAB Fc1cc2ncoc2cc1F 62498468 WYHGCOVBXUPAES-UHFFFAOYSA-N 155.103 2.106 0 40 AEAB Cc1ccc2nc(N)cc(C)c2c1 72206411 IURYDWROUORCKH-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CC[C@H](N)c1ccc(S)nc1C 72224833 GWBGTOLWNSDYNJ-QMMMGPOBSA-N 182.292 2.089 0 40 AEAB Cc1ccc(Br)nc1F 79007088 GQJQOJQNLCYCMS-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB in-vitro CC(C)(C)O[S@](=O)C(C)(C)C 95918022 LZLVXMOSYMJIGJ-LLVKDONJSA-N 178.297 2.264 0 40 AEAB COC(=O)Cc1coc2ccccc12 114478541 FFHBYAVHTPAMRB-UHFFFAOYSA-N 190.198 2.148 0 40 AEAB CCCC[C@H](C)C(C)=O 1693962 UHRZLJZZZDOHEX-ZETCQYMHSA-N 128.215 2.402 0 40 AEAB in-vitro NNc1nc2c(Cl)cccc2s1 2455649 VATAQQYXLCOZEX-UHFFFAOYSA-N 199.666 2.235 0 40 AEAB in-vitro Fc1ccccc1C1OCC=CCO1 4002193 MUKUVLLEECHYEK-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB C[C@@H]1C(=O)CCN(C(C)(C)C)[C@@H]1C 4127217 IIDIYWNNDKQFOZ-DTWKUNHWSA-N 183.295 2.084 0 40 AEAB C=CC(=O)Nc1ccc(C(C)=O)cc1 5438814 DZFGSPKLORYTIN-UHFFFAOYSA-N 189.214 2.014 0 40 AEAB CC[C@H](C)[C@H](CNN)c1ccccc1 19273805 HGXBOHRKCFEWCV-JQWIXIFHSA-N 192.306 2.280 0 40 AEAB Cc1cncc(CCC(C)C)n1 32134634 OESNKUIGZMJYKH-UHFFFAOYSA-N 164.252 2.374 0 40 AEAB Cc1cc(C)c2[nH]c(=O)sc2c1 33877594 LYSKATDZHMEORB-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB N#CNc1ccc(Br)cc1 39203588 NVLHAYLAMNTZNY-UHFFFAOYSA-N 197.035 2.342 0 40 AEAB FC(F)Oc1ncccc1Cl 91365442 WYGSVBFZOHJLEB-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB N[C@]12CCC[C@H]3C[C@@H](CC=C31)C2 100354343 KQUZWVOKRNDSPI-YWVKMMECSA-N 163.264 2.224 0 40 AEAB COC(=O)C(SC)=C1CCCC1 104516203 ZSPDOQSFFQYXHL-UHFFFAOYSA-N 186.276 2.351 0 40 AEAB CC[C@@H](C)n1ccc(CNC)c1 223692511 WTOZFWGKTXTJSM-SECBINFHSA-N 166.268 2.179 0 40 AEAB COC(=O)c1cc(C)n(C(C)C)c1 223749376 OFWDWQKPCBAPLP-UHFFFAOYSA-N 181.235 2.164 0 40 AEAB CCCCn1cnc2ccc(N)cc21 223766991 XHSVHLJOBHZGKH-UHFFFAOYSA-N 189.262 2.419 0 40 AEAB CCn1cc(C)c(NCC(C)C)n1 256050960 HEUQWTJXIMJCSO-UHFFFAOYSA-N 181.283 2.279 0 40 AEAB O[C@@H]1CC[C@H]1Nc1cccc(Cl)c1 575544499 DWENPKZECXWRCE-NXEZZACHSA-N 197.665 2.275 0 40 AEAB CCCOC(=O)OCC(C)(F)F 1083809138 LJOBKECEIYFIRT-UHFFFAOYSA-N 182.166 2.205 0 40 AEAB Nc1ccc2c(c1)[C@H](O)c1ccccc1-2 404285 TWLNNLHYUBGLHG-CYBMUJFWSA-N 197.237 2.331 0 40 AEAB in-vitro Cc1cc2cccc(N)c2cc(C)c1=O 1631100 SCQBJEGRVLHANP-UHFFFAOYSA-N 199.253 2.399 0 40 AEAB O=C(O)c1cc2cc(O)ccc2s1 1701101 FPPLUUPWGRRIIN-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB in-vitro CCCCNC1CCC(C(=O)O)CC1 19075695 VFEVKXDARMWLAP-UHFFFAOYSA-N 199.294 2.020 0 40 AEAB Cc1ccccc1C(C)(C)N 19682468 SVHFBAAZRDCASE-UHFFFAOYSA-N 149.237 2.189 0 40 AEAB in-vitro O=C(O)[C@H]1CC=Cc2ccccc21 34540297 XEKCTIFQAYFUSM-JTQLQIEISA-N 174.199 2.272 0 40 AEAB COCCNCc1cc(C)ccc1C 36094862 MOBSQWFZLSGYGV-UHFFFAOYSA-N 193.290 2.039 0 40 AEAB CC(C)CC[C@H](C)N[C@H]1CCN(C)C1 42544758 KPINEYCCNGEYIN-RYUDHWBXSA-N 198.354 2.105 0 40 AEAB CC(C)O[C@H](CN)c1ccccc1F 43047679 RFKDHKFUALWOTR-LLVKDONJSA-N 197.253 2.251 0 40 AEAB CCC/C(C)=C\C(=O)OCC 44029786 HDCPOYMRKNZICF-FPLPWBNLSA-N 156.225 2.296 0 40 AEAB Cc1ccc([C@@H]2CCCC[C@H]2O)cn1 62950541 QPFDXEBJHGELBE-NWDGAFQWSA-N 191.274 2.409 0 40 AEAB C[C@@H](O)c1c(Cl)nc2ccccn12 68575271 MFKWBQKSSHBRSN-ZCFIWIBFSA-N 196.637 2.041 0 40 AEAB in-vitro Cc1ccc([C@@H](N)[C@]2(C)CCCO2)o1 87229923 YSSOSLLMPJZTLY-MNOVXSKESA-N 195.262 2.157 0 40 AEAB CC(C)(C)c1ccc2c(c1)C(=O)NC2 95635287 LQYQSZCUZSBNNP-UHFFFAOYSA-N 189.258 2.228 0 40 AEAB in-vitro Nc1c(Cl)ccc(Cl)c1CO 98210084 QAVNEBUUYUMIRD-UHFFFAOYSA-N 192.045 2.068 0 40 AEAB in-vitro C[C@@H]1[C@@H]2C[C@H](C[C@@H]2O)C1(C)C 102985563 ZNJAOWQZASKQNE-HXFLIBJXSA-N 154.253 2.049 0 40 AEAB CC(C)Nc1ncc(F)cc1F 147388761 NMPYFOHSBXRRSC-UHFFFAOYSA-N 172.178 2.180 0 40 AEAB Oc1ccccc1NCCCF 1083811670 AUJWMQVLEFOUPM-UHFFFAOYSA-N 169.199 2.164 0 40 AEAB c1ccc([C@H]2N[C@H]2c2ccccn2)cc1 1611059 KNCKOQMZGIMLHA-OLZOCXBDSA-N 196.253 2.467 0 40 AEAB CC(=O)N(C)c1cc(Cl)ccc1O 1615439 VFSVTOMCPJWTQN-UHFFFAOYSA-N 199.637 2.028 0 40 AEAB CCOC(=O)CCC(=O)C1CCCC1 2379028 CGGDTMPBLMPVPC-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB C[C@]12C[C@@H]3C[C@H]1CC(=O)[C@@]32C 5031404 FHHIHJMGXTYPGG-ZRUAGYDASA-N 150.221 2.012 0 40 AEAB N[C@@H]1CCC[C@@H]1Cc1ccccc1 6780114 HZWLOFAMCMRCCI-VXGBXAGGSA-N 175.275 2.357 0 40 AEAB in-vitro C[C@H]1Cc2ccccc2N1N=O 13462974 KBCZSFIDYXEMTH-ZETCQYMHSA-N 162.192 2.119 0 40 AEAB in-vitro O=C(O)[C@H](F)c1ccccc1Cl 34493940 LZKZUNHVKBWTJU-SSDOTTSWSA-N 188.585 2.435 0 40 AEAB COc1cccc([C@H]2C[C@@H]2[C@H](C)N)c1 36056703 XCWKUMHYYMEJEJ-XXILOJSOSA-N 191.274 2.146 0 40 AEAB O[C@H](C1CCCCC1)C(F)(F)F 43367826 WDWKMZMIJJTUES-SSDOTTSWSA-N 182.185 2.490 0 40 AEAB CC[C@H](O)Cc1ccc(F)cc1F 50885783 YYEXOBWXMCDDFU-VIFPVBQESA-N 186.201 2.278 0 40 AEAB c1cc([C@H]2CSCCN2)cs1 70588021 BTNWDWRCGPFNQY-MRVPVSSYSA-N 185.317 2.126 0 40 AEAB CC(C)n1nc(C=O)cc1C1CC1 72209630 PHHJXZMAETUPHD-UHFFFAOYSA-N 178.235 2.154 0 40 AEAB Cc1cccn1-c1ccccn1 78582799 OROHUFRMWLEMON-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB Oc1cnc(Cl)cc1C(F)(F)F 95763662 NDEQLMZELUMVHO-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB C1CC(N2CCC3(CC2)CC3)CCO1 96051090 CAMAADDZWSZCPY-UHFFFAOYSA-N 195.306 2.041 0 40 AEAB CCCCn1cccc1C(=O)OC 223719555 GDBGRQKSFRHYSE-UHFFFAOYSA-N 181.235 2.075 0 40 AEAB CC[C@@H](C)n1nccc1COC 408715286 AOIWELVNANKJLV-MRVPVSSYSA-N 168.240 2.001 0 40 AEAB CCc1ncn(CC2CC(C)(C)C2)n1 530172235 WSALQFVCNYCGJA-UHFFFAOYSA-N 193.294 2.277 0 40 AEAB Nc1c(C2CC2)cnn1-c1ccccc1 642882949 YTHTZIVOFABRRB-UHFFFAOYSA-N 199.257 2.332 0 40 AEAB Sc1nccn1Cc1cccs1 2698 LUZIZYOYWXEFRG-UHFFFAOYSA-N 196.300 2.282 0 40 AEAB CCCOC(=O)c1ccc(OC)cc1 1684875 WEHMFTWWOGBHCR-UHFFFAOYSA-N 194.230 2.262 0 40 AEAB CC(=O)S[C@@H]1C[C@H]2CC[C@@H]1C2 4786479 AKEZPHRQPYDGQV-DJLDLDEBSA-N 170.277 2.455 0 40 AEAB O=C(O)CS/C=C\c1ccccc1 5278499 IUEVBKDVPSQVLM-SREVYHEPSA-N 194.255 2.475 0 40 AEAB CCC(=O)[C@H](C)CC 5651050 ULPMRIXXHGUZFA-ZCFIWIBFSA-N 114.188 2.012 0 40 AEAB CC12CCC(C(=O)O)(CC1)CC2 5765992 VAIOYMYTWWCODC-UHFFFAOYSA-N 168.236 2.432 0 40 AEAB Cc1nonc1-c1ccccc1 6069105 NJFVZLLKYNGWAE-UHFFFAOYSA-N 160.176 2.045 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)C1CCCCC1 6116038 YWLBYFUOLHHWTR-SECBINFHSA-N 183.295 2.481 0 40 AEAB Cc1c2cnnc(Cl)c2c(C)n1C 12505260 RIVWEUYBKRJSIF-UHFFFAOYSA-N 195.653 2.239 0 40 AEAB C[C@@H]1CCc2ccccc2[C@H]1N 34277066 UOTBRMOSRTZZGB-KCJUWKMLSA-N 161.248 2.269 0 40 AEAB in-vitro Cc1cccc2c(C(=O)O)cn(C)c12 34370440 APPWFMRYUFVLLS-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB CCCNC(=O)Cc1ccccc1C 40161965 KGBNYVZFQOCENB-UHFFFAOYSA-N 191.274 2.064 0 40 AEAB CC(=O)Cc1ccc(C)c(F)c1 43502104 DCQSPJHUPFCYNT-UHFFFAOYSA-N 166.195 2.266 0 40 AEAB CCc1nc2c(s1)[C@H](NC)CCC2 50330046 CMHADCHORCQGAC-SSDOTTSWSA-N 196.319 2.302 0 40 AEAB c1cc2c(cc1C1CC1)OCO2 60248952 HQKFWAYVOSZCJS-UHFFFAOYSA-N 162.188 2.293 0 40 AEAB FC(F)(F)/C=C\Br 72232641 XRZHWZVROHBBAM-UPHRSURJSA-N 174.947 2.457 0 40 AEAB in-vitro O=C(O)c1[nH]ccc1-c1ccccc1 74279576 JKPQOHQTACWXPF-UHFFFAOYSA-N 187.198 2.380 0 40 AEAB in-vitro FC(F)(F)SC[C@@H]1CCCCN1 91252753 KQWWXKNNXQPJLT-LURJTMIESA-N 199.241 2.382 0 40 AEAB Cn1cccc1[C@H](O)c1cccs1 95727683 PHYURWBZEQIEFK-JTQLQIEISA-N 193.271 2.168 0 40 AEAB COc1cc(N)ccc1C1CC1 167071292 WVKRRCJBTMWVPT-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB Cc1oc(-c2ccsc2)nc1CO 409423497 RZCVAHGAHUTMSE-UHFFFAOYSA-N 195.243 2.204 0 40 AEAB CC[C@H](NC(C)=O)c1ccccc1 296157 GSESMFNMAPJWLM-NSHDSACASA-N 177.247 2.274 0 40 AEAB CCC(=O)Nc1ccc(C)cc1O 1017099 VFXXPGGIPBIYCC-UHFFFAOYSA-N 179.219 2.049 0 40 AEAB C/C=C/c1cc2c(cc1C=O)OCO2 1711247 JHEDJOQAAQOWFF-NSCUHMNNSA-N 190.198 2.261 0 40 AEAB CC(C)(C)C1CCC(C(N)=O)CC1 1720553 REWBHMUNYHZCKJ-UHFFFAOYSA-N 183.295 2.324 0 40 AEAB O=Cc1ccc(C=O)c2ccccc12 2386134 XUFLAVKRRLBIMV-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB Cc1cccc(NC(C)(C)C(=O)O)c1 4244886 JMKSEZZOUCYQRF-UHFFFAOYSA-N 193.246 2.270 0 40 AEAB C[C@H]1CCCC(=O)CC1 4684342 WXVNSHRGPVHBPD-ZETCQYMHSA-N 126.199 2.156 0 40 AEAB CCN(CC)CCCNC1CCCC1 6651025 KOVVWSCRCHWJPH-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB Cc1ccc([C@@H](N)c2cccnc2)cc1 6677931 AKNMQRAKXSIYTE-CYBMUJFWSA-N 198.269 2.438 0 40 AEAB OCc1csc2c1CCCC2 6857746 WTAPYBKGPRPQHV-UHFFFAOYSA-N 168.261 2.119 0 40 AEAB Cc1c2cn[nH]c(=S)c2c(C)n1C 14163113 WTAGVWQSFFPINR-UHFFFAOYSA-N 193.275 2.248 0 40 AEAB in-vitro CCOc1c(C)cc(CO)cc1C 20425087 UOOGLSVZYTVPBS-UHFFFAOYSA-N 180.247 2.194 0 40 AEAB in-vitro CC[C@@H](Cc1cccc(F)c1)C(=O)O 37653598 NPMKYDLIOYTWOS-VIFPVBQESA-N 196.221 2.479 0 40 AEAB COc1cccc(-c2ncc[nH]2)c1 37974130 RHAXDUJFRIRFLY-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB Cc1cc(N)cc(OC(F)(F)F)c1 38529752 NCXWNLUZPMBTHX-UHFFFAOYSA-N 191.152 2.476 0 40 AEAB O=Cc1cnc(-c2ccco2)s1 40996437 UYZBMUFPDLVHSA-UHFFFAOYSA-N 179.200 2.216 0 40 AEAB in-vitro Cc1cccc([C@@H]2C[C@H]2C(=O)O)c1C 43314414 RQHJBMMNVBUAHV-WDEREUQCSA-N 190.242 2.492 0 40 AEAB CCOc1cc(C)c(CCO)c(C)c1 83224907 DCKFSKWTUNICFY-UHFFFAOYSA-N 194.274 2.237 0 40 AEAB Fc1cccc(-c2ccccn2)n1 91368497 HAVPRINSIVTMIX-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB CC1=C[C@@H]2C(=O)N(C)[C@@H]1c1ccccc12 103909909 FJNKRZASRUTEKU-RYUDHWBXSA-N 199.253 2.243 0 40 AEAB Nc1cc(Cl)c(CO)c(Cl)c1 306962654 KPOABRZNUIHHQC-UHFFFAOYSA-N 192.045 2.068 0 40 AEAB CCC1(C(=O)O)CCCCC1 4458643 QRRSHRVKVLSFQS-UHFFFAOYSA-N 156.225 2.432 0 40 AEAB in-vitro O=C(O)/C=C\c1cccc(Cl)c1 12358730 FFKGOJWPSXRALK-PLNGDYQASA-N 182.606 2.438 0 40 AEAB CCCCOC(=O)Nc1ccccn1 13281594 HRSCLEZCZXOTTN-UHFFFAOYSA-N 194.234 2.430 0 40 AEAB CCC(CC)NCC(F)(F)F 19502610 XEJNAPLYVAVCRW-UHFFFAOYSA-N 169.190 2.327 0 40 AEAB in-vitro CCOCc1ccc(C(=O)OC)cc1 20433330 OCVXHGXTIDKNMC-UHFFFAOYSA-N 194.230 2.010 0 40 AEAB O=C(O)c1sccc1OC(F)F 34541803 ACQJRBMWSRPAPD-UHFFFAOYSA-N 194.158 2.048 0 40 AEAB in-vitro CCc1ccc([C@H]2C[C@H]2CN)cc1 41199262 ZFTAIGQLZUTXHM-NWDGAFQWSA-N 175.275 2.311 0 40 AEAB CC(C)CC1(C)CCNCC1 62951013 QSOXOPSZVWZXTR-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB in-vitro CCN1CCC[C@H]1c1ccccn1 72210969 RZHVSIIDDCZIBQ-NSHDSACASA-N 176.263 2.238 0 40 AEAB CCC[C@H](N)C1(O)CCC(C)CC1 74280869 BPXDQIDXBCXVOZ-YVNMAJEFSA-N 185.311 2.055 0 40 AEAB Cc1cccc2sc(C=O)nc12 82398291 FYSATIARVGZPLD-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB CC[C@@](C)(O)c1ccccc1N(C)C 95739094 VSLIXIOYZVFBOP-GFCCVEGCSA-N 193.290 2.370 0 40 AEAB OCc1ccc(C(F)(F)F)s1 95762205 INNKKSJCGPMIIL-UHFFFAOYSA-N 182.166 2.259 0 40 AEAB C=Cc1cccc(C)c1O 114184968 BKNHBPOZNKMOTO-UHFFFAOYSA-N 134.178 2.344 0 40 AEAB C[Si](C)(C)C(F)(F)n1ccnc1 195756221 CBVMMZMOIUOTPA-UHFFFAOYSA-N 190.269 2.310 0 40 AEAB Cc1c(C=O)cc(Cl)c(O)c1F 199795923 VCXKVNSLLGVUTG-UHFFFAOYSA-N 188.585 2.306 0 40 AEAB Fc1ccc(C(F)F)nc1 211824435 JYKKQQOJCGGSKW-UHFFFAOYSA-N 147.099 2.158 0 40 AEAB C[C@H]1CCC[C@@H](C)[C@@H]1CN 251560537 AGZXAVWILUZMEB-BRPSZJMVSA-N 141.258 2.017 0 40 AEAB CC(C)=CCOc1ccnc(C)n1 1775973061 GKYBTHMCSXJLBJ-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB Cc1[nH]c(C)c2ccc(=O)ccc12 1590667 INRROICIHSZSAW-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB C[C@H](N)c1cc2ccccc2o1 3705342 KJCGVGWCEJJQSW-ZETCQYMHSA-N 161.204 2.453 0 40 AEAB in-vitro CC1=C[C@@H](O)c2ccccc21 3848270 GSQPELZRDBGGHB-SNVBAGLBSA-N 146.189 2.137 0 40 AEAB CC(C)(C)C(=O)N1CCCCCC1 5379500 NIFWLYJQPQIVCV-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB CCCC[C@@H](CC)CNC(C)=O 5784268 JEDBAYWLBQPWKB-SNVBAGLBSA-N 171.284 2.339 0 40 AEAB CC1(C)/C(=C/CO)[C@@H]2CC[C@H]1C2 11535538 JGDHOHFQJJATNG-BUDQVDAVSA-N 166.264 2.361 0 40 AEAB CCC1CCC(N[C@H](CC)CO)CC1 20194507 BWCOCVYNWMHCME-MOENNCHZSA-N 199.338 2.316 0 40 AEAB C[C@@H](N)c1nc(C2CCCCC2)no1 21512045 BZZVOBFGQOVPFS-SSDOTTSWSA-N 195.266 2.137 0 40 AEAB in-vitro COc1cc(C)nc2ccc(N)cc12 34476186 HJGREUUTQZOVTH-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB OCCCCC(F)=C(F)F 39074204 JKJYTVVZZVWJQL-UHFFFAOYSA-N 154.131 2.227 0 40 AEAB CNC[C@@H]1C[C@H]1c1cccs1 54588743 JPOMUJAMULOCAF-JGVFFNPUSA-N 167.277 2.071 0 40 AEAB Cc1cncc(C(F)F)c1 77012105 RJKGKVXVLUTGBI-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB NC1(c2ccc(F)cc2F)CCC1 80961634 LHOZEQMKAXACTN-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB COc1cnc2ccc(F)c(C)c2n1 95093234 AXIUVAVROPTREG-UHFFFAOYSA-N 192.193 2.086 0 40 AEAB C[C@H](Oc1ccccc1N)C1CC1 96526656 DGZNFTQNTCBLAF-QMMMGPOBSA-N 177.247 2.446 0 40 AEAB CC1(C)CCc2[nH]c(C(=O)O)cc2C1 108269120 AAUXQHMWSUZWAR-UHFFFAOYSA-N 193.246 2.228 0 40 AEAB CCc1nc(C)nc(Cl)c1F 108368719 OPAHCJUCTQQWEK-UHFFFAOYSA-N 174.606 2.140 0 40 AEAB Nc1cccc(COCC(F)F)c1 130434872 PFTZFXUQMBVJIO-UHFFFAOYSA-N 187.189 2.051 0 40 AEAB O=C(O)C(F)(F)[C@H]1CCC[C@H](F)C1 219875395 OAYVGSBFGNIIKJ-WDSKDSINSA-N 196.168 2.235 0 40 AEAB Cc1cc(Cl)cc2ccnn12 238507923 OHITUWRBACBGKS-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB Cc1cncc(N(C)CC2CCC2)n1 335435825 INMGIYFZBGTEBF-UHFFFAOYSA-N 191.278 2.021 0 40 AEAB CCc1ccc(O)c(C)c1 1841361 QDQMEHXIUFCIGR-UHFFFAOYSA-N 136.194 2.263 0 40 AEAB endogenous,in-man O[C@H]1CCC[C@@H]2CCCC[C@@H]12 4368158 NDZOISQLWLWLEW-AEJSXWLSSA-N 154.253 2.338 0 40 AEAB Cc1cc(/C=C2/C=CC(=O)O2)oc1C 12410463 AWXKFNPXAGLHMQ-TWGQIWQCSA-N 190.198 2.350 0 40 AEAB Cn1cc(NCc2ccccc2)cn1 20350259 QDUCPXNGCBOOQB-UHFFFAOYSA-N 187.246 2.032 0 40 AEAB Oc1cc(F)cc2ccoc12 21985391 WUXXSCOCIVMVEM-UHFFFAOYSA-N 152.124 2.278 0 40 AEAB CCCCCC[C@@H](C)N1CCNCC1 38086598 BKGJIPVPTRWBSR-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB Clc1cccc(C[C@@H]2CO2)c1 39222396 BGNAIHASVGIGDQ-SECBINFHSA-N 168.623 2.281 0 40 AEAB in-vitro FC1(F)C=C[C@](F)(C(F)(F)F)O1 39264238 FYVNUWRNSNXSRE-GSVOUGTGSA-N 192.058 2.394 0 40 AEAB O=Cc1ncc(-c2ccccc2)o1 39616955 GJRAYWVAZQGENN-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB Cc1ccc(/C=C/C(=O)O)c(F)c1 44214494 AXAVMGOLZVYDBF-SNAWJCMRSA-N 180.178 2.232 0 40 AEAB Nc1cccc(C2CCOCC2)c1 72193172 LRCBWZYCGVEGAR-UHFFFAOYSA-N 177.247 2.163 0 40 AEAB CCOc1cc(C)ccc1[C@@H](C)N 82501948 SKKQILPEWAAZTP-SECBINFHSA-N 179.263 2.413 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)C[C@H]2O 95627342 PTRMHRHSDMENOG-MRTMQBJTSA-N 154.253 2.194 0 40 AEAB CCC(=O)c1nc(C)cs1 96332051 UKIXHMCTJKJFEA-UHFFFAOYSA-N 155.222 2.044 0 40 AEAB CCCCN(C)CC[C@@H](N)C(C)C 96523807 OPSNCHQWKASKBJ-LLVKDONJSA-N 186.343 2.092 0 40 AEAB CC(=O)c1cc(Cl)c(C#N)cc1O 150317522 ICCVJMOTCWNRCT-UHFFFAOYSA-N 195.605 2.120 0 40 AEAB C1C[C@H]2[C@H]3CCCN2[C@H](C1)C3 225801168 QZXWEASDKDYXCK-AEJSXWLSSA-N 151.253 2.023 0 40 AEAB CC(C)NCc1cccs1 3078797 SUZIRJQKJYVJCT-UHFFFAOYSA-N 155.266 2.246 0 40 AEAB in-vitro NCCCc1cccc(Cl)c1 11596878 DWCPCBZNAUDRIX-UHFFFAOYSA-N 169.655 2.231 0 40 AEAB in-vitro CCC[C@H](CC)OC(C)=O 16637435 RTIAQOLKVLAEAU-QMMMGPOBSA-N 144.214 2.128 0 40 AEAB CC(C)NN[C@H](C)Cc1ccccc1 19167379 XFCDHFGTGWBPIE-LLVKDONJSA-N 192.306 2.120 0 40 AEAB C[C@@H]1CCc2c(CN)csc2C1 19754960 MAMOZWJWEDPVHV-SSDOTTSWSA-N 181.304 2.332 0 40 AEAB Cc1ccc(OCCCO)cc1C 19786159 ZFFGBFYEZKNTFF-UHFFFAOYSA-N 180.247 2.065 0 40 AEAB Cc1cccc(C(F)(F)C(=O)O)c1 20213093 GIIJCWPTHZQTEA-UHFFFAOYSA-N 186.157 2.171 0 40 AEAB c1ccc([C@@H]2CCO2)cc1 23894410 CCHJOAVOTFFIMP-VIFPVBQESA-N 134.178 2.148 0 40 AEAB CC[C@H](O)Cc1cccc(F)c1 32006507 FTBZBGSGZFPJEF-JTQLQIEISA-N 168.211 2.139 0 40 AEAB CN(C)C(=O)c1ccc(Cl)s1 33026285 CDISMUAEFLKTDV-UHFFFAOYSA-N 189.667 2.103 0 40 AEAB Cc1oc2nc(=S)[nH]c(O)c2c1C 36644069 TYRKFXSLWNFTQE-UHFFFAOYSA-N 196.231 2.208 0 40 AEAB CSc1ccsc1C(=O)O 39644195 XQKCWVLJMUAEPF-UHFFFAOYSA-N 174.246 2.168 0 40 AEAB CCCCCOC[C@H]1CCCNC1 42775956 KVVOVNZLQKYITG-NSHDSACASA-N 185.311 2.193 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccc(F)c(F)c1 54588350 XYVBZBFLBWPKQW-IUCAKERBSA-N 197.228 2.288 0 40 AEAB Cn1c(Cl)c(C=O)c2cnccc21 66346059 YPOMNDMIFJMLDH-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB CC(=O)C(=S)Nc1ccc(C)cc1 68572171 NYQSPAZVUBSNQO-UHFFFAOYSA-N 193.271 2.323 0 40 AEAB Clc1ccc2c(c1)C1(CC1)CNC2 91368476 BFUQHDHREDLEPH-UHFFFAOYSA-N 193.677 2.475 0 40 AEAB C1=CC2=C(C1)[C@@H]1C=C[C@H]2C1 1560411740 LRKSXVUVCBHRRO-JGVFFNPUSA-N 130.190 2.449 0 40 AEAB Clc1ccoc1C1OCCCO1 1772715149 KJVLOHONHGVQEQ-UHFFFAOYSA-N 188.610 2.369 0 40 AEAB COc1ccc([C@@H](C)OC)cc1OC 1594208 NBDNNPPRXVKOJV-MRVPVSSYSA-N 196.246 2.411 0 40 AEAB CC(C)CC(CC(C)C)NCCO 1716816 UYYVEDXAVYXJER-UHFFFAOYSA-N 187.327 2.029 0 40 AEAB Fc1ccccc1-c1ccno1 2578084 MPGCKXHQIAUHAX-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB CC(C)(C)Oc1ccc(CCO)cc1 2579280 OKZWTCSMYPNPCS-UHFFFAOYSA-N 194.274 2.399 0 40 AEAB Nc1cccnc1-c1cccc(F)c1 4244137 SOSJMLGDJWWLJJ-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB Nc1cccc(-n2cc[nH]c2=S)c1 12522337 SCIVPQIWAHBYRB-UHFFFAOYSA-N 191.259 2.117 0 40 AEAB in-vitro CC1(C)/C(=C\CO)[C@H]2CC[C@@H]1C2 17148413 JGDHOHFQJJATNG-BWGNNSGVSA-N 166.264 2.361 0 40 AEAB CCCc1cc(O)ccc1O 19075680 NJRNUAVVFBHIPT-UHFFFAOYSA-N 152.193 2.050 0 40 AEAB CC[C@H](O)c1cccc(OC)c1 33823524 OTBXPRJLIYBQHF-JTQLQIEISA-N 166.220 2.139 0 40 AEAB in-vitro CC1(C)CC(=O)c2sccc2O1 34616401 NGCQGLVSMGNFAB-UHFFFAOYSA-N 182.244 2.492 0 40 AEAB in-vitro C[C@@H](O)CCCOCc1ccccc1 36404745 MQAOYJYQYFYYIE-LLVKDONJSA-N 194.274 2.364 0 40 AEAB in-vitro CCN[C@H](c1cccnc1)C(C)C 37467563 HRQKFYCBEGUAMO-NSHDSACASA-N 178.279 2.388 0 40 AEAB in-vitro CC(=O)Cc1ccc(C)c(F)c1F 43502062 QYESSKJLHRIZOC-UHFFFAOYSA-N 184.185 2.405 0 40 AEAB OC[C@H]1C[C@@H]1c1c(F)cccc1F 64874395 GJYQJRNWBGZKMK-RQJHMYQMSA-N 184.185 2.061 0 40 AEAB O=C(O)c1cc2cnsc2s1 75576848 MUQRVGJQBPBUQQ-UHFFFAOYSA-N 185.229 2.056 0 40 AEAB C[C@@]12CC[C@@H]3C[C@@H]1OC[C@]32C 253597015 YYHDKTIFENWCAS-UTINFBMNSA-N 152.237 2.212 0 40 AEAB CC(C)CO[C@@H](C)CC(C)(C)O 2293892 KDLLOUBKJIAASK-VIFPVBQESA-N 174.284 2.209 0 40 AEAB CCOC(=O)N1CCCC[C@H]1CC 4901277 UTQIRVRQVWXHED-SECBINFHSA-N 185.267 2.407 0 40 AEAB CCC[C@H]1OC[C@H](C)[C@H](C)O1 5052120 BVHDQWOKDXHWOK-CIUDSAMLSA-N 158.241 2.184 0 40 AEAB Cc1ccc2c(c1)OCCCC2=O 5747495 QDASTOAATNRTDG-UHFFFAOYSA-N 176.215 2.350 0 40 AEAB in-vitro c1ccc(Sc2ncccn2)nc1 13282591 MKSOZMCQINVWAZ-UHFFFAOYSA-N 189.243 2.023 0 40 AEAB C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)O 26516241 RTRWVORBUYECTG-HRDYMLBCSA-N 186.251 2.055 0 40 AEAB in-vitro COCCc1ccc(C(C)=O)cc1 32007107 YJCWZCFEJYVSDU-UHFFFAOYSA-N 178.231 2.078 0 40 AEAB CC1(C)CCC[C@](C)(N)C1 34413804 QTXWDXKTMLBHIW-VIFPVBQESA-N 141.258 2.304 0 40 AEAB CCN[C@@H](CC)c1ccncc1 37467642 AMLONKVNYUAMSB-JTQLQIEISA-N 164.252 2.142 0 40 AEAB in-vitro O=C(O)C1(c2cccs2)CCC1 52902389 ZSEXSJBRGWJIBW-UHFFFAOYSA-N 182.244 2.254 0 40 AEAB FC(F)(F)[C@H]1CCc2cn[nH]c2C1 75945087 ZLMGFGQJKLKEFO-LURJTMIESA-N 190.168 2.077 0 40 AEAB NCc1ccc(Nc2ccncc2)cc1 82638465 RSKLQAKKLSQDJI-UHFFFAOYSA-N 199.257 2.284 0 40 AEAB CC[C@H](CCOC)CNCC1CCC1 85396319 VUKXWGANXRIKGV-LLVKDONJSA-N 199.338 2.439 0 40 AEAB Oc1ccc(SC(F)(F)F)nc1 91252888 DLZQBNJNAXUCCW-UHFFFAOYSA-N 195.165 2.399 0 40 AEAB CCOC(=O)Cc1cccc(F)c1C 114826624 BIUREEQNRBPATK-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB CCOC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1CC2 169795921 INGCFUDUPJPKMI-OPRDCNLKSA-N 180.247 2.152 0 40 AEAB C[C@H]1CCCN(Cc2ccccn2)C1 200873604 AWGFYHPTHGCSDM-NSHDSACASA-N 190.290 2.314 0 40 AEAB Cc1ccc2c(c1C)NC(=O)OC2 953104668 XQFXPHQUIADQRO-UHFFFAOYSA-N 177.203 2.366 0 40 AEAB Cc1[nH]cnc1-c1ccccc1 330583 KYKQVLBOPNFHSV-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB in-vitro COc1ccc2nc(C)c(C)nc2c1 1683802 QWGMPWRVGQLNHK-UHFFFAOYSA-N 188.230 2.255 0 40 AEAB Cc1nn(-c2ccccc2)c(C)c1N 3133952 FDTJXJNAWWVIKC-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB in-vitro C[C@H]1CCCC[C@@H]1NC1=NCCS1 3259306 AFOLMFKYZXWSRG-IUCAKERBSA-N 198.335 2.258 0 40 AEAB CSc1ccc([C@@H](C)N)cc1 3705321 YOYGMCGRAMSGSR-SSDOTTSWSA-N 167.277 2.428 0 40 AEAB in-vitro CC[C@@H](CC(C)C)C(=O)O 5922842 XTCNGAJYWUIFFB-ZETCQYMHSA-N 144.214 2.143 0 40 AEAB in-vitro Clc1ccc(C[C@H]2CO2)cc1 6092952 ZPEVFFRSZBVWGB-VIFPVBQESA-N 168.623 2.281 0 40 AEAB C[C@H](N)[C@H]1C[C@@H]1c1ccc(F)cc1 20392340 DGSJYFZPAXUHCL-WHGOUJPWSA-N 179.238 2.276 0 40 AEAB c1ncc(C2CCCCC2)[nH]1 34087573 AMRXZUUMLCJZFY-UHFFFAOYSA-N 150.225 2.457 0 40 AEAB Cc1ccc(N2CCC(=O)C2)c(C)c1 37240004 QGSVTWKFSYAEPY-UHFFFAOYSA-N 189.258 2.083 0 40 AEAB O=C(O)CC1(c2ccccc2F)CC1 41206585 BYRMXDOGVHAACJ-UHFFFAOYSA-N 194.205 2.332 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccc(C)cc1 54588558 VGQGBZHDCGMTKZ-VXGBXAGGSA-N 175.275 2.318 0 40 AEAB CC1(C)CNCc2cc(F)ccc21 58519339 YSFMMYRGACQSHQ-UHFFFAOYSA-N 179.238 2.207 0 40 AEAB CO[C@@H](C)c1ccc(CC(=O)O)cc1 72219887 MVULYKKJRUKKFM-QMMMGPOBSA-N 194.230 2.021 0 40 AEAB N[C@@H](c1ccc(Cl)cn1)C1CC1 82707489 SSHASSTUUGRIFR-SECBINFHSA-N 182.654 2.145 0 40 AEAB CC(C)(C)n1nc2c(c1N)CCCC2 83740277 QDKPHIPOEPLGFW-UHFFFAOYSA-N 193.294 2.099 0 40 AEAB Nc1nc(-c2ccccc2Cl)c[nH]1 83824321 HBEKPJHSRZRPFM-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB CC(C)OC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 100940174 BNXQSAVKKDIKRX-GUBZILKMSA-N 180.247 2.150 0 40 AEAB O=C1C[C@@H]2C=C[C@@H]1c1ccccc12 101036822 NHAOLWOGCMUCPT-GZMMTYOYSA-N 170.211 2.396 0 40 AEAB Cc1nc2c(c(NC(C)C)n1)CCC2 114626842 YZPPYJJFSMPWOF-UHFFFAOYSA-N 191.278 2.094 0 40 AEAB CCOC(=O)c1cc(Cl)oc1C 144373221 CAMFMLZFRFESSD-UHFFFAOYSA-N 188.610 2.418 0 40 AEAB OCCCCOCCc1ccccc1 166584668 SOLTWBQQYFMWSX-UHFFFAOYSA-N 194.274 2.018 0 40 AEAB O=c1cc2c(c(C3CC3)[nH]1)CCCC2 225739318 YDLGUNMZYOCDIL-UHFFFAOYSA-N 189.258 2.131 0 40 AEAB COC(=O)c1ccc2ccsc2n1 260845834 ZQDQVUNOIGRUQC-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB O[C@@H]1Oc2c(Cl)cccc2S1 521825134 SNBXXORDPJODIH-SSDOTTSWSA-N 188.635 2.100 0 40 AEAB Cc1ccc([C@H](C)O)s1 4234605 HEXKZGQLEUXLFN-LURJTMIESA-N 142.223 2.110 0 40 AEAB C[C@H](c1ccccc1)N1CCCC1=O 5374068 NEGMKRHJNDHTOS-SNVBAGLBSA-N 189.258 2.370 0 40 AEAB COc1ccc(CC[C@@H](C)O)cc1 6036487 UOACSUDCGMMDFW-SECBINFHSA-N 180.247 2.009 0 40 AEAB Cc1cccc(C)c1NO 6071714 YFVSZHCWKQTSGT-UHFFFAOYSA-N 137.182 2.105 0 40 AEAB Nc1ccc(-n2cccn2)c(Cl)c1 12395371 XXJNXGKJWVBKPG-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB CSCc1cccc(N)c1 32500881 XLTWZLHQZGDKBF-UHFFFAOYSA-N 153.250 2.132 0 40 AEAB in-vitro OC[C@@H]1Cc2cccc3cccc1c23 34410454 SPRDAJDGCYLENH-NSHDSACASA-N 184.238 2.472 0 40 AEAB CNCCSCc1ccc(F)cc1 36720705 GVBYAPUMBNGLGJ-UHFFFAOYSA-N 199.294 2.278 0 40 AEAB CC(C)c1nc([C@@H]2CCCCN2)no1 38342009 HISNAURVVNFZSI-QMMMGPOBSA-N 195.266 2.008 0 40 AEAB in-vitro Cc1c(CO)oc2ccccc12 38415927 BPIHBHUOKWCMGZ-UHFFFAOYSA-N 162.188 2.234 0 40 AEAB OCC1(c2cccc(Cl)c2)CC1 59508649 XLVSRCZMJAGGES-UHFFFAOYSA-N 182.650 2.364 0 40 AEAB Fc1cc(F)c(F)c(N2CC2)c1F 71256934 FRHLLIOBKOVUMP-UHFFFAOYSA-N 191.127 2.063 0 40 AEAB Cc1cc(C(=O)O)c(O)cc1Cl 75852043 KMYFAUXQTBBMQU-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB CC(=O)[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 103209717 GAFUMFKPSJECBC-VDDIYKPWSA-N 194.274 2.217 0 40 AEAB O=C(O)C[C@H]1CCCC(F)(F)C1 108291785 FSVIPQWQGWXNKS-ZCFIWIBFSA-N 178.178 2.287 0 40 AEAB Cc1ccn(C(F)F)c(=O)c1Cl 252510301 ZGMQPYHUNGCKJN-UHFFFAOYSA-N 193.580 2.205 0 40 AEAB Cc1cc2nc(C)c(Cl)c(C)n2n1 1394530 PFQLHGAFXJLZPY-UHFFFAOYSA-N 195.653 2.308 0 40 AEAB c1cc([C@@H]2CCCN2)cs1 3732487 XXZBVULUYZUNDS-QMMMGPOBSA-N 153.250 2.173 0 40 AEAB in-vitro CC1(C)COC2(CCCC2)OC1 4410691 JOXSTTXXTNBJRU-UHFFFAOYSA-N 170.252 2.330 0 40 AEAB CC(C)c1ccc(C(=O)O)cc1O 5761640 GBNCQQKBWZJIGX-UHFFFAOYSA-N 180.203 2.214 0 40 AEAB CC(C)[C@@H]1Nc2ccccc2NC1=O 19046367 KPOFXHDNGBIGTF-JTQLQIEISA-N 190.246 2.075 0 40 AEAB C[C@H]1CC(C)(C)NC2(CCCC2)N1 19319415 JSXFRWBNGSXOKE-VIFPVBQESA-N 182.311 2.007 0 40 AEAB CCNCc1cccc2ncccc12 20412675 KHSJNCURPOGJTR-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB C[C@H]1C[C@H]1C(=O)N(C)c1ccccc1 33019604 WSVMPHNRSCTNCA-GXSJLCMTSA-N 189.258 2.305 0 40 AEAB O[C@H](C(F)F)C1CCCCC1 34599159 XQWBMOVANRFWLI-ZETCQYMHSA-N 164.195 2.193 0 40 AEAB Cc1ccccc1N[C@H]1CCC[C@H]1O 37689976 YPPKVEUMNCXZCR-NWDGAFQWSA-N 191.274 2.320 0 40 AEAB O[C@@H](c1ccsc1)C(F)(F)F 43367798 YNLGHNBARVKRRO-YFKPBYRVSA-N 182.166 2.344 0 40 AEAB CC[C@@H]1C[C@H](C)CCC1=O 44468462 JLDKNBCKXFZIQO-HTQZYQBOSA-N 140.226 2.402 0 40 AEAB in-vitro C[C@@H](O)C1(c2cc(F)cc(F)c2)CC1 95739145 ZGBWYHQMSGLJNO-SSDOTTSWSA-N 198.212 2.377 0 40 AEAB CC(C)C(NC(=O)C1CC1)C(C)C 225382584 YVLFAICOVZURKL-UHFFFAOYSA-N 183.295 2.193 0 40 AEAB CCC[C@@H]1CC[C@@H]2C[C@H]2C1=O 242687477 UHIUJVJOGYJBSY-IWSPIJDZSA-N 152.237 2.402 0 40 AEAB CC(C)(F)[C@H]1CC[C@H](N)CC1 606301546 IPLKPYNDISCADV-ZKCHVHJHSA-N 159.248 2.252 0 40 AEAB Nc1ccccc1Nc1ccccn1 202968 SMNUYINHUNGHMQ-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB COc1cccc(C)c1[C@H](C)C(=O)O 17380352 JRUDPROTHBYBPD-QMMMGPOBSA-N 194.230 2.192 0 40 AEAB CN(C)Cn1ccc2ccccc21 26522521 YIMPWIJIKJBRDM-UHFFFAOYSA-N 174.247 2.160 0 40 AEAB Clc1ccc([C@]23CNC[C@H]2C3)cc1 27554055 VLWYROJLUFPLPC-KOLCDFICSA-N 193.677 2.201 0 40 AEAB CC(C)(N)c1ccc(F)c(F)c1 36156242 BKEJWQVDJHFFAD-UHFFFAOYSA-N 171.190 2.159 0 40 AEAB in-vitro COc1ccc([C@@H](C)O)cc1Cl 36156514 NVMUIQOGSCVYJM-ZCFIWIBFSA-N 186.638 2.402 0 40 AEAB in-vitro CC[C@H](C)Nc1ncc(C)cc1N 36226339 ILABLAFLIVYWED-QMMMGPOBSA-N 179.267 2.183 0 40 AEAB Fc1cnc(Cl)c(F)c1 39050259 CELIMIZLAZTVEG-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB in-vitro NC[C@H]1C[C@@H]1c1ccc(F)cc1F 40951681 BMWZKXDXLODUFV-MUWHJKNJSA-N 183.201 2.027 0 40 AEAB O=C1C[C@H]2CCNc3cccc1c32 71495123 FMXVLRBRIZTKBV-SSDOTTSWSA-N 173.215 2.172 0 40 AEAB CSc1ccc(F)c(C=O)c1 75914815 QKEKNNARIRBOMF-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB CCNCc1cccn1CC(C)C 85583257 LKXVGFYJQKCSJT-UHFFFAOYSA-N 180.295 2.254 0 40 AEAB C[C@]1(Cc2cccs2)CCCN1 85698629 JVHLGGIGJVJWOZ-SNVBAGLBSA-N 181.304 2.433 0 40 AEAB CCOC(=N)CCCc1ccccn1 89228991 RRCOIDCKUWLUKS-UHFFFAOYSA-N 192.262 2.418 0 40 AEAB CC(=O)OCCc1cc(C)ccc1C 95730014 SSSHGZWXXAFHLZ-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB CCCCCn1ccc([C@@H](C)N)n1 96524122 ACGODHFYPJUNHP-SECBINFHSA-N 181.283 2.093 0 40 AEAB Cc1cc(OC(C)C)cc(C(=O)O)c1 96529692 UMMMCBRYQUAOBV-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB CCCC[C@H](NN)c1ccccc1 104564514 ZNMIMCQIGXKVSU-NSHDSACASA-N 178.279 2.381 0 40 AEAB CC(C)C(=O)C(C)(C)C 1587677 OVCHQRXVZXVQNQ-UHFFFAOYSA-N 128.215 2.258 0 40 AEAB in-vitro CCSC(SCC)C(C)=O 1686211 ARHDCPQVWJPCIA-UHFFFAOYSA-N 178.322 2.408 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)OC(=O)C2 1710004 AXRMSBLBSHJLGO-XVKPBYJWSA-N 168.236 2.128 0 40 AEAB endogenous,in-man CC1=C(C)[C@@H](C)NC(=O)S1 2240073 LQJYOGKXRZHWCC-RXMQYKEDSA-N 157.238 2.125 0 40 AEAB CC(=O)Oc1cccc(Cl)c1 2512235 GQTKYLQYHPTULY-UHFFFAOYSA-N 170.595 2.265 0 40 AEAB CN(C)c1ccc(N)c2ccccc12 5115362 HLHYXKMOBCRCRR-UHFFFAOYSA-N 186.258 2.488 0 40 AEAB in-vitro CCCNC(=O)Nc1cccc(F)c1 5951924 NGIOBSYAEQSOPN-UHFFFAOYSA-N 196.225 2.357 0 40 AEAB Cc1nc(-c2ccccc2)c(C=O)o1 20357652 VPZWWYCPIFWEKE-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB CCCCCc1nnc(S)o1 20584072 XAYVOBTVZMWMCQ-UHFFFAOYSA-N 172.253 2.091 0 40 AEAB O=Cc1ccc2c(Cl)n[nH]c2c1 31776828 OSPONTVKJJKXLJ-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro C[C@@H]1CN[C@H]2CCCC[C@@H]2C1 34581464 GIYKGPCCXLXYND-AEJSXWLSSA-N 153.269 2.175 0 40 AEAB CC[C@H](C)C[C@H]1CCCNC1 36404145 RXLJWPBJOMNYEM-VHSXEESVSA-N 155.285 2.422 0 40 AEAB Cc1nc(-c2ccccc2C)n[nH]1 36960677 OQGCXQCOHCHBNB-UHFFFAOYSA-N 173.219 2.089 0 40 AEAB in-vitro CC[C@H](N)c1cccc(C)c1 37466902 SZJIHSSKEPYVBG-JTQLQIEISA-N 149.237 2.405 0 40 AEAB Fc1ccccc1C[C@@H]1CCCNC1 41206272 WYGWVPIQMBAOSW-JTQLQIEISA-N 193.265 2.368 0 40 AEAB CC(C)CC[C@@H](C)N[C@@H]1CCN(C)C1 42544754 KPINEYCCNGEYIN-VXGBXAGGSA-N 198.354 2.105 0 40 AEAB CCc1ccc(N)c(C)c1 44857561 AWFVTWKQFZGFDS-UHFFFAOYSA-N 135.210 2.140 0 40 AEAB CCC(CC)CN[C@@H]1CCCC[C@@H]1O 51991046 QSPAKKYQNKQQKS-NEPJUHHUSA-N 199.338 2.316 0 40 AEAB Nc1ccc(-c2ccc[nH]2)cc1 82143531 TUUPLQXULVWLHN-UHFFFAOYSA-N 158.204 2.264 0 40 AEAB in-vitro Nc1cccc(OC2CCC2)c1 83824786 BANWSGRMSKGROO-UHFFFAOYSA-N 163.220 2.200 0 40 AEAB Cc1cccc(C2(C(=O)O)CC2)c1C 84451948 JIRHWVZVXVFQSS-UHFFFAOYSA-N 190.242 2.420 0 40 AEAB CCCCc1cnco1 95619915 HVDQDMRCRULNJN-UHFFFAOYSA-N 125.171 2.017 0 40 AEAB endogenous,in-man O[C@H]1C[C@@H]2CCNc3cccc1c32 96345828 JJRKVDANLUQQAM-XVKPBYJWSA-N 175.231 2.023 0 40 AEAB CCC[Si](C)(C)COC(C)=O 195760946 KCRVGWBUIVATCR-UHFFFAOYSA-N 174.316 2.207 0 40 AEAB C[C@H]1CCc2cc(Cl)nnc2C1 217580936 ATRJOFOHHHBMQP-LURJTMIESA-N 182.654 2.255 0 40 AEAB Cc1cc(C)c2cnn(C)c2c1 261508489 TWLROHXGMYATPG-UHFFFAOYSA-N 160.220 2.190 0 40 AEAB in-vitro O=C1CCC2=C(CCCC2)O1 1845793 ODFRBYOJLDRSKF-UHFFFAOYSA-N 152.193 2.152 0 40 AEAB CCC[C@H](C)NC(=O)c1ccco1 5794041 DMLUALUNYKIZQP-QMMMGPOBSA-N 181.235 2.198 0 40 AEAB Cc1cc([C@H]2CCCCCN2)on1 19120085 RODQTVJRCZUBNX-SECBINFHSA-N 180.251 2.188 0 40 AEAB CC[C@@H](C)NCc1cccc(O)c1 19882751 KKMBOIDPPNELMX-SECBINFHSA-N 179.263 2.280 0 40 AEAB COc1cc(C)c([C@@H](C)O)cc1C 36156388 PVQULWFDRSTWTG-SECBINFHSA-N 180.247 2.365 0 40 AEAB in-vitro CCOc1ccc(C(OC)OC)cc1 39338522 HEHZSSHQBRAUBZ-UHFFFAOYSA-N 196.246 2.377 0 40 AEAB CCC(=O)[C@H]1C[C@@H](CC)CCC1=O 43651533 XNIXPHMLRMACEJ-DTWKUNHWSA-N 182.263 2.361 0 40 AEAB Cc1[nH]c2c(C)cccc2c1C(=O)O 71493477 CTDXVIHIVWNUNA-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB Cc1nsc2cc(N)ccc12 82851054 KEHVXLOEOJXRKL-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CCC(=O)Oc1ccc(OC)cc1 1687378 ZJTDCIZEZMJDEN-UHFFFAOYSA-N 180.203 2.011 0 40 AEAB CN(C)C1C2CC3CC(C2)CC1C3 2023234 LGQPYDNHZPYIRL-UHFFFAOYSA-N 179.307 2.373 0 40 AEAB CS[C@H]1C(=O)Nc2ccccc21 2041564 JTNQDMOMSQTYFZ-MRVPVSSYSA-N 179.244 2.043 0 40 AEAB C/C=C/C=C\C(=O)OCCCC 17148452 SCVZKPKDMFXESQ-AXDYLVROSA-N 168.236 2.462 0 40 AEAB Nc1cccc(Nc2ccncc2)c1 19470703 VVUXXNFYPNKDJY-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB in-vitro CC(C)c1cc(C(=O)O)c(N)s1 26545061 ASHBREDDKSMEBB-UHFFFAOYSA-N 185.248 2.152 0 40 AEAB CC(C)[C@H](O)Cc1ccc(F)cc1 32007598 NNBGDPFCOXYGCK-LLVKDONJSA-N 182.238 2.385 0 40 AEAB in-vitro CC[C@@H](O)c1ccc(OC)c(F)c1 36156448 QLBLYVMZUXIIGE-SECBINFHSA-N 184.210 2.278 0 40 AEAB CC(C)(C)c1c[nH]c([C@H]2CCCN2)n1 36874171 DRROYQUDAJNADV-MRVPVSSYSA-N 193.294 2.132 0 40 AEAB O=C(O)[C@H]1C[C@@H]1c1ccc(F)cc1F 37380745 RPXLAIOPAHDAFN-SFYZADRCSA-N 198.168 2.153 0 40 AEAB in-vitro Cc1c(C(=O)O)[nH]c2c(C)cccc12 58823607 PDIMPZYTLFMVNW-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB C[C@H]1CC[C@@H](C(=O)O)C1(C)C 59816316 LYJVKLGSDVKQPY-BQBZGAKWSA-N 156.225 2.143 0 40 AEAB CCc1c(N)cnn1C1CCCC1 85634616 RAIPXKISBFNRGA-UHFFFAOYSA-N 179.267 2.143 0 40 AEAB in-vitro CCC(=O)Cc1ccc(F)c(F)c1 87447173 BKYLKFAVPRQMMG-UHFFFAOYSA-N 184.185 2.486 0 40 AEAB CCCOc1cc(CCO)ccc1C 95732106 VLATVPLHPGBCFM-UHFFFAOYSA-N 194.274 2.319 0 40 AEAB O=C1OCc2c1cccc2-n1cccc1 98174886 KJAFNEQQNRJWFL-UHFFFAOYSA-N 199.209 2.148 0 40 AEAB OC[C@H](CC(F)(F)F)C(F)(F)F 104505531 BMCZIDHFVZJITJ-VKHMYHEASA-N 196.090 2.110 0 40 AEAB CC(C)[C@H]1CC[C@H](N)CC1 104558254 MFRKYEJMLQUSJX-DTORHVGOSA-N 141.258 2.160 0 40 AEAB CCCCc1ccc(C(=O)OC)[nH]1 226027239 NAGSYIUHUBFIHY-UHFFFAOYSA-N 181.235 2.144 0 40 AEAB O=C(Nc1ccc(F)cc1)NC1CC1 369651 MCZDWHZJEKCGOD-UHFFFAOYSA-N 194.209 2.110 0 40 AEAB Cc1cc(C)c(OCC(=O)O)cc1C 1605125 PXCBZRWWCXFYMS-UHFFFAOYSA-N 194.230 2.075 0 40 AEAB C[C@H]1C[C@@H](C)C[C@@H](CO)[C@H]1C 4403715 UDZLQNHNNJSRPL-KATARQTJSA-N 156.269 2.297 0 40 AEAB C[C@H]1[C@H]2C[C@H](C[C@@]2(C)O)C1(C)C 4837378 WBRVSUFURREMCX-YSSBGUOXSA-N 168.280 2.440 0 40 AEAB CCO[C@H](C)[C@H](O)C[C@H]1C=CCC1 5031472 QUQRWZAIMARMQA-OUAUKWLOSA-N 184.279 2.129 0 40 AEAB CCCOC1C[C@H](C)C(O)[C@H](C)C1 17967190 ZSBSCRJAILDMEV-IXBNRNDTSA-N 186.295 2.209 0 40 AEAB Cc1ccc(/C=C/CC(=O)O)cc1 20217014 PTWYCWPHQZDKMI-NSCUHMNNSA-N 176.215 2.483 0 40 AEAB in-vitro CCCC[C@H](CC)COCC(=O)O 20506609 JSKVIEVGEWNVBN-VIFPVBQESA-N 188.267 2.304 0 40 AEAB Cn1cc(C=O)c2c(Cl)nccc21 30678238 IPRPVCXXGYLMEM-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB CCOc1ccc([C@H](C)N)cc1C 34596032 HFCVAYXRVVDPJX-VIFPVBQESA-N 179.263 2.413 0 40 AEAB C=CC(=O)Nc1ccccc1OCC 36334188 OAZDASKNJKQZDV-UHFFFAOYSA-N 191.230 2.210 0 40 AEAB CC(C)C[C@@H](N)C(C)(C)C 37467015 IBHYHGVDWZMMOH-MRVPVSSYSA-N 143.274 2.406 0 40 AEAB in-vitro Fc1cccc(NCc2ccco2)n1 40711855 QUZATPANKHLPFD-UHFFFAOYSA-N 192.193 2.426 0 40 AEAB Cc1cc(C)c(C)c(CCO)c1C 41200565 YAAYQFCSKAKHNF-UHFFFAOYSA-N 178.275 2.455 0 40 AEAB CCN[C@H]1CCCC[C@@H]1OC(C)C 49894734 WRVDPTUDYRXYNW-QWRGUYRKSA-N 185.311 2.332 0 40 AEAB CNC[C@H]1C[C@@H]1c1cccs1 54588741 JPOMUJAMULOCAF-SFYZADRCSA-N 167.277 2.071 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccc(OC)cc1 54588747 NRJRHIFPCSORHT-CMPLNLGQSA-N 191.274 2.018 0 40 AEAB O=C(O)Cc1occ2ccccc12 59917639 XTVSVNDNDFORGK-UHFFFAOYSA-N 176.171 2.060 0 40 AEAB COc1cc(C)c2c(c1)[C@@H](C)C(=O)N2 82588460 XKKDDGZPUYRAOA-SSDOTTSWSA-N 191.230 2.059 0 40 AEAB Nc1cccnc1OCC1CCCC1 85486892 OMXIVSSQPKSWFU-UHFFFAOYSA-N 192.262 2.233 0 40 AEAB Cc1cc(C=O)c(C)c(C)c1O 88120891 LRRULYRVDZNOOF-UHFFFAOYSA-N 164.204 2.130 0 40 AEAB [C-]#[N+]c1ccccc1C(=O)OC 95686685 YPAUTDZXOQGPKG-UHFFFAOYSA-N 161.160 2.024 0 40 AEAB Cc1ccc2c(C(=O)O)coc2c1 108368889 LVFZGUWNGDFJPC-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB COc1cc(C2CC2)ccc1N 712372517 YLSYZFSTUMKKFP-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB CCCOC(=O)N1CCCCC1 1661110 ZWGMYSLDSCSTGG-UHFFFAOYSA-N 171.240 2.019 0 40 AEAB CC(=O)c1ccc2[nH]cc(C=O)c2c1 3163255 BVJBZYLQFLQSJS-UHFFFAOYSA-N 187.198 2.183 0 40 AEAB c1cc2cccc3[nH]nnc(c1)c23 4100870 JTCCAXGPZWYNEQ-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB CC(=O)[C@@H]1C[C@@H](CCC(=O)O)C1(C)C 5632187 XVSBNFDOWQPITI-BDAKNGLRSA-N 198.262 2.103 0 40 AEAB N=C1NC(=O)S/C1=C\c1ccco1 22608720 QONHYPMRDFNPSL-XQRVVYSFSA-N 194.215 2.054 0 40 AEAB Cc1cccc([C@H]2C[C@H]2C(=O)O)c1 31829259 UCXIWZIPSQJEPF-NXEZZACHSA-N 176.215 2.183 0 40 AEAB CN[C@@H](C)CCc1cccc(F)c1 37948083 YDDMSSJQEUPYGZ-VIFPVBQESA-N 181.254 2.366 0 40 AEAB C=Cc1cc(C)cnc1OC 39961317 WVBQUZUHAQVRQI-UHFFFAOYSA-N 149.193 2.042 0 40 AEAB CC(C)CSC[C@@H]1CCCN1 43497292 CFZLXYASMMWYHL-VIFPVBQESA-N 173.325 2.128 0 40 AEAB C[C@@H]1NCCc2c(F)cc(F)cc21 52095394 YKETUYYYFULJKA-LURJTMIESA-N 183.201 2.172 0 40 AEAB in-vitro CC(C)n1nc(C2CC2)cc1C=O 72209467 ABCLMLQHSGXKLX-UHFFFAOYSA-N 178.235 2.154 0 40 AEAB in-vitro CC[C@@H](O)c1ccc(Cl)nc1C 72225909 PFDWQYSLUDWTLM-MRVPVSSYSA-N 185.654 2.487 0 40 AEAB Nc1ncccc1SC(F)(F)F 91252764 HGWRAVLHAIJDSQ-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB in-vitro O=C(O)CCC1=CCc2ccccc21 108299931 CXELOVCQOUGAHE-UHFFFAOYSA-N 188.226 2.491 0 40 AEAB CCCCCC[C@H](C)OC(N)=O 1661531 VIZGCWHTMUXABY-QMMMGPOBSA-N 173.256 2.441 0 40 AEAB CCc1ccccc1NOC 1720935 KGUJTNCFTOLKKE-UHFFFAOYSA-N 151.209 2.222 0 40 AEAB O[C@]1(c2ccccc2)Cc2ccccc21 3847719 DDYFRAVEPRLDBS-AWEZNQCLSA-N 196.249 2.479 0 40 AEAB COc1ccc(F)cc1S 4255947 VXZCEQOKTGGBOB-UHFFFAOYSA-N 158.197 2.123 0 40 AEAB Cc1cc(C)c(NC(N)=S)cc1C 6484349 QVCQPIJMAAOGKX-UHFFFAOYSA-N 194.303 2.267 0 40 AEAB in-vitro c1ccc([C@H]2CCOC2)cc1 32137525 CQGVPYYFEIFRKZ-JTQLQIEISA-N 148.205 2.191 0 40 AEAB CCOCCNc1ccccc1 33506380 JLYJJRHBGXOWSQ-UHFFFAOYSA-N 165.236 2.135 0 40 AEAB OCc1cccc(-c2ccccn2)c1 39644573 ADFYDNFQSBMAMB-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB in-vitro COc1c(Cl)cc(C)cc1C=O 42784143 NYSLYFRBGINRNI-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB CO[C@@H](CN)c1ccc(Cl)s1 43254675 LKPFBNBOHDWZNQ-YFKPBYRVSA-N 191.683 2.048 0 40 AEAB CS[C@H](C(=O)O)c1cccs1 59802476 CLYKDQITNZFTRT-LURJTMIESA-N 188.273 2.237 0 40 AEAB Cc1cc(CO)c2cccc(C)c2n1 82464295 QCYYBACLTQVKNN-UHFFFAOYSA-N 187.242 2.344 0 40 AEAB c1ccc([C@@H]2CCNCCS2)cc1 90397203 SLJMKZMLABEZRD-NSHDSACASA-N 193.315 2.454 0 40 AEAB CC=C=COC(C)(C)OC 95611803 KYCBXYSVMXAPPL-UHFFFAOYSA-N 142.198 2.074 0 40 AEAB OCc1cccn1C1CCCC1 223720545 QFJSQEHVIKPDIW-UHFFFAOYSA-N 165.236 2.096 0 40 AEAB OC[C@@H]1CC12CCC(F)(F)CC2 642841855 QLSTVMUKZLCUSX-ZETCQYMHSA-N 176.206 2.194 0 40 AEAB C[C@@H](NC1CC1)c1ccccc1 1618858 IYKMJEUFFZDRLS-SECBINFHSA-N 161.248 2.500 0 40 AEAB in-vitro CNC(=S)SCc1ccccc1 5566435 BVBCEEGYULUZFK-UHFFFAOYSA-N 197.328 2.424 0 40 AEAB Cc1cccc2c(CCCO)c[nH]c12 20417205 SVUVHZLDRIDSQI-UHFFFAOYSA-N 189.258 2.401 0 40 AEAB CC(C)[C@H](O)c1cnccc1Cl 32911292 DXWYOYHEMLOWOZ-VIFPVBQESA-N 185.654 2.424 0 40 AEAB CC(C)(C)c1nc(CC(=O)O)cs1 36895565 AOJJREQRLZDBAA-UHFFFAOYSA-N 199.275 2.068 0 40 AEAB in-vitro C[C@@H](N)[C@@H]1C[C@@H]1c1cc(F)ccc1F 37228357 ZNUWJTXZLSUADO-YEPSODPASA-N 197.228 2.416 0 40 AEAB C[C@@]1(c2ccccc2)C[C@H]1C(=O)O 49805314 YQGDRMBKFXAICH-ONGXEEELSA-N 176.215 2.049 0 40 AEAB C[C@]1(c2ccccc2Cl)C[C@@H]1N 52126480 QKTFYTDULQXOHA-VHSXEESVSA-N 181.666 2.329 0 40 AEAB in-vitro CCc1ccccc1[C@H]1C[C@@H]1N 52204927 JKDFNNVANGLDOB-MNOVXSKESA-N 161.248 2.064 0 40 AEAB O=C1CCc2cc(F)c(F)c(F)c21 62706478 JIAZZRGVQRLEPU-UHFFFAOYSA-N 186.132 2.233 0 40 AEAB Oc1cc(-c2cccs2)no1 71976541 ZLZYRMZENONTFV-UHFFFAOYSA-N 167.189 2.109 0 40 AEAB Cc1cc(O)cc(C)c1F 79019717 OMLNGKIOQBMROL-UHFFFAOYSA-N 140.157 2.148 0 40 AEAB OCc1cc(O)c(Cl)cc1Cl 88240194 KRPMYQHSQJUIMW-UHFFFAOYSA-N 193.029 2.191 0 40 AEAB Oc1ccccc1-c1cnco1 95836910 QKNIWSVPXBPDDP-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB NC[C@@H](CC1CC1)C1CCC1 217693786 NVMGBKKLPYXQHF-SNVBAGLBSA-N 153.269 2.162 0 40 AEAB Cc1nccc(N(C)CC2CCC2)n1 336340299 KPXWJCVQPIUOGB-UHFFFAOYSA-N 191.278 2.021 0 40 AEAB Oc1c(F)cc(F)cc1-c1ccn[nH]1 140092 JUXBDWQXPZSIML-UHFFFAOYSA-N 196.156 2.061 0 40 AEAB Cc1cc2nccc(-c3ccco3)n2n1 153799 SFAFADYVDKLELO-UHFFFAOYSA-N 199.213 2.298 0 40 AEAB COc1ccc(CN)c2ccccc12 1852658 IVBVTJRJXOWINB-UHFFFAOYSA-N 187.242 2.307 0 40 AEAB CN(C)C[C@@H]1CCCCCCC1=O 6437129 ARYCMVUVDJSGNS-JTQLQIEISA-N 183.295 2.088 0 40 AEAB CCN[C@H](C)c1cccc(OC)c1 19476444 YJMLYZPWDDIIIM-SECBINFHSA-N 179.263 2.366 0 40 AEAB CCOc1ccc(C)cc1C(=O)O 31892990 LRLFEBJGOYSOFO-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB CN[C@@H](CO)c1ccc(C(C)C)cc1 38121322 JZNUQDPZYLWKMF-LBPRGKRZSA-N 193.290 2.063 0 40 AEAB CCCCOc1ccc(C=O)o1 85873959 MKOPEOKHXIVNMO-UHFFFAOYSA-N 168.192 2.271 0 40 AEAB Cc1c(O)ccc2[nH]ccc12 89204479 KFELHBGMNBHIHF-UHFFFAOYSA-N 147.177 2.182 0 40 AEAB CC(C)CCCOC1CC2(CNC2)C1 96509145 XIJWWMXHONFDBT-UHFFFAOYSA-N 197.322 2.191 0 40 AEAB COc1ncc(F)cc1C(F)F 238414568 PCSHRMCQELZJRY-UHFFFAOYSA-N 177.125 2.167 0 40 AEAB COCC(C(F)(F)F)C(F)(F)F 2516000 ZTVBEDJNUXEECS-UHFFFAOYSA-N 196.090 2.374 0 40 AEAB CCC[C@@H](C)CCC(=O)O 2578914 LXHFVSWWDNNDPW-SSDOTTSWSA-N 144.214 2.287 0 40 AEAB CCC(=O)CC(=O)c1ccccc1 4353336 NKXMBTKMOVMBPH-UHFFFAOYSA-N 176.215 2.239 0 40 AEAB in-vitro C[C@H]1CC[C@@H](CO)[C@H](C)C1 4365442 DGEPZINOUXMMAS-YIZRAAEISA-N 142.242 2.051 0 40 AEAB CC[C@@H]1C[C@H](O)[C@@H](C)[C@@H](C)S1 15240308 XRMIWNBIATYIHB-KDXUFGMBSA-N 174.309 2.287 0 40 AEAB CCC(CC)NNC(CC)CC 19167458 PSRVHVQHHTWICE-UHFFFAOYSA-N 172.316 2.458 0 40 AEAB Nc1ccc2oc(C3CC3)nc2c1 19511780 YDSNEXZZBXFWCT-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB in-vitro COC(=O)c1csc(C)c1C 32298857 KGRBMZZUBBZAPX-UHFFFAOYSA-N 170.233 2.152 0 40 AEAB Cc1cnc2cccc(N)c2c1 34424880 WHDZRMIOPJNBCW-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB Cc1ccc(N)cc1OC(F)F 35678250 YSPKMFVBKRHCMG-UHFFFAOYSA-N 173.162 2.179 0 40 AEAB in-vitro c1cc2occc2c(N2CCCC2)n1 39148224 PZBAPQNESREDMR-UHFFFAOYSA-N 188.230 2.428 0 40 AEAB C[C@@H]1CNc2nc3ccccc3n21 40175488 YISBYCPEDZEWRG-SSDOTTSWSA-N 173.219 2.023 0 40 AEAB Oc1nc(Cl)nc2sccc12 66055044 JVPPHJMCGXAADJ-UHFFFAOYSA-N 186.623 2.050 0 40 AEAB CCN(C(=O)[C@@H]1CC=CCC1)C1CC1 69351110 DZJILEHZMZVJMW-SNVBAGLBSA-N 193.290 2.354 0 40 AEAB CCCNCc1ccn(CC(C)C)n1 70709011 XIURDSGTICVYOO-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB NC(=S)c1ccc2c(c1)CSC2 72284283 JYHRSXCCUKWIAE-UHFFFAOYSA-N 195.312 2.068 0 40 AEAB CCNc1ccc(O)c(C)c1 77868337 NURKNCXNNBJSSZ-UHFFFAOYSA-N 151.209 2.132 0 40 AEAB O=C1O[C@@H]2C=C[C@@]34CCCC[C@]3(C2)[C@H]14 101037425 CXNXNXXGGPRISM-IQIPOGNMSA-N 190.242 2.048 0 40 AEAB COC1=N[C@@H]2C=C[C@@H]1CC[C@@H]1C[C@H]21 101137929 ZRFHWTXEWCKCIP-QCLAVDOMSA-N 177.247 2.016 0 40 AEAB CC(C)CO[C@H]1CN[C@@H](C(C)C)C1 217858471 JIFCDKXNNDWKEU-GHMZBOCLSA-N 185.311 2.046 0 40 AEAB CCCn1cnc2cc(C)c(N)cc21 223768537 MVTQHTVXNFERNX-UHFFFAOYSA-N 189.262 2.337 0 40 AEAB Cc1nc(NN)c2ccccc2c1C 225747307 YOTUSQRSFNPSQE-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB CCC(=O)Nc1ccc(N)cc1CC 226317164 RAURVOQFVLRCMW-UHFFFAOYSA-N 192.262 2.180 0 40 AEAB CC[C@H](C)C[C@@H](C)C(=O)O 2006402 GMWSHXONQKXRHS-NKWVEPMBSA-N 144.214 2.143 0 40 AEAB C=C/C(C)=C\C 2037738 BOGRNZQRTNVZCZ-WAYWQWQTSA-N 82.146 2.139 0 40 AEAB COC(=O)[C@H](C)Cc1ccc(C)cc1 3848647 JXVCUCUYPLYBJC-SNVBAGLBSA-N 192.258 2.347 0 40 AEAB Fc1ccc(-c2cc[nH]n2)cc1F 4348063 JCDZUGMQQWZARW-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB C=COC(=O)/C=C\c1ccccc1 14652222 WGXGKXTZIQFQFO-HJWRWDBZSA-N 174.199 2.387 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1cccs1 20594432 AQUJTLILNLTROE-PRJMDXOYSA-N 167.277 2.199 0 40 AEAB CN(C)c1cccc(S)c1 31829376 XYWGNQJVOOIWCL-UHFFFAOYSA-N 153.250 2.041 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)N)cc1 36056700 ZANPYCAOZGHCPT-JLLWLGSASA-N 175.275 2.446 0 40 AEAB Cc1ccccc1NC1CCNCC1 38040610 LADSWAXVIITUMG-UHFFFAOYSA-N 190.290 2.159 0 40 AEAB in-vitro O=C(O)[C@@H]1CCc2c(Cl)cccc21 39220493 WHLGNJGRUYRMNH-MRVPVSSYSA-N 196.633 2.454 0 40 AEAB in-vitro O=Cc1cc2ncccc2s1 39426220 BEDLZTHJABCULR-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB CCOc1ccc2c(c1)[C@H](NC)CC2 42405129 ANJQLGBZHTYSMB-GFCCVEGCSA-N 191.274 2.292 0 40 AEAB Cc1cc(NC(C)(C)C)ncc1CO 72223963 FKEFZRMCLJPDDL-UHFFFAOYSA-N 194.278 2.093 0 40 AEAB CSc1ccccc1[C@H](C)O 82617026 BZUCROKDRHBEBG-ZETCQYMHSA-N 168.261 2.462 0 40 AEAB in-vitro CCCCNCc1cccn1CC 85608280 LQDVIQJHPRLJBI-UHFFFAOYSA-N 180.295 2.398 0 40 AEAB O=C(CCc1ccccc1)C(F)F 95218234 BHMNKCWIONOLTE-UHFFFAOYSA-N 184.185 2.453 0 40 AEAB in-vitro N[C@@H](c1ccc(Cl)nc1)C1CC1 95663177 MWQALYAFCWBUPX-SECBINFHSA-N 182.654 2.145 0 40 AEAB CC1(C)[C@@H](OC=O)[C@]2(C)CC[C@@H]1C2 104331791 UXXVYTHORUZOJA-FXPVBKGRSA-N 182.263 2.374 0 40 AEAB c1ccc(COC2CCOCC2)cc1 203719295 GXFJIMLHHUKQJI-UHFFFAOYSA-N 192.258 2.382 0 40 AEAB CC(C)c1[nH]c(=O)cc2c1CCCC2 225739237 CUIGAXCHOTUYOI-UHFFFAOYSA-N 191.274 2.377 0 40 AEAB CCc1ccc(OCCC(=O)O)cc1 11797701 RIEODMMNMSIDTL-UHFFFAOYSA-N 194.230 2.103 0 40 AEAB in-vitro CC(=S)NCc1ccccc1 20130858 DAENMPDSCKPTEP-UHFFFAOYSA-N 165.261 2.124 0 40 AEAB CC(C)N(C)C(=O)c1ccccc1 32164855 PPFKFDRATGWCNU-UHFFFAOYSA-N 177.247 2.167 0 40 AEAB Cc1cc(F)ccc1[C@@H](C)N 39952078 PQULUYWADYJNDJ-SSDOTTSWSA-N 153.200 2.154 0 40 AEAB COc1cnc(Cl)cc1C 82163948 HZOALMODRBCKBL-UHFFFAOYSA-N 157.600 2.052 0 40 AEAB in-vitro OCCCc1ccc(Cl)cc1F 82703648 JMNOLSBYEFUKIB-UHFFFAOYSA-N 188.629 2.404 0 40 AEAB Cc1ccc(-n2ccc(C)n2)cc1 83141817 USEANDRCIDOMTG-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB CCOC(=O)c1oc(C2CC2)nc1C 84122850 QZWUXQYTUXMXPT-UHFFFAOYSA-N 195.218 2.037 0 40 AEAB in-vitro O[C@H]1CCCNc2ccc(F)cc21 95347975 JEOGIQMESBBOQT-JTQLQIEISA-N 181.210 2.065 0 40 AEAB in-vitro NCCC1=CCCCCC1 95829615 UVHFHVLJBYJTQD-UHFFFAOYSA-N 139.242 2.226 0 40 AEAB in-vitro CCN[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@]23CC 100720806 JXABZUKPGATLHK-ILAIQSSSSA-N 165.280 2.031 0 40 AEAB F/C=C(\F)C(F)F 113445434 ZUAQTIHDWIHCSV-UPHRSURJSA-N 114.041 2.032 0 40 AEAB Cc1cccnc1C1CC1 143683404 FTIDTCUBSMZHIP-UHFFFAOYSA-N 133.194 2.267 0 40 AEAB CCCCCC(=O)OCCCOC 1685812 WFNQLWVJQBNGTB-UHFFFAOYSA-N 188.267 2.146 0 40 AEAB CC[C@H]1O[C@H](C)CC(C)(C)O1 1871747 YSZNCAJEVNDWIO-SFYZADRCSA-N 158.241 2.327 0 40 AEAB CC(C)CN(C)CC(C)C 2560569 KEEXPDPBIQJVKK-UHFFFAOYSA-N 143.274 2.230 0 40 AEAB C[C@@H](NC(=O)N(C)C)c1ccccc1 5532899 ROJWQAWTWYXJNM-SECBINFHSA-N 192.262 2.019 0 40 AEAB CC(=O)NCCCc1cccc(C)c1 13647210 OUVQKDUZBFIUNV-UHFFFAOYSA-N 191.274 2.064 0 40 AEAB C[C@@H]1CCN[C@@H]2CCCC[C@H]12 34781441 WPBVRISDNZUAEU-OPRDCNLKSA-N 153.269 2.175 0 40 AEAB in-vitro CCCN(C)C[C@H](N)c1ccccc1 37098244 DHMHVRXMKOEJNE-LBPRGKRZSA-N 192.306 2.028 0 40 AEAB CN[C@H](C)/C=C/c1ccc(F)cc1 70453089 VRVLGJCQWVVCLZ-CDAZIORVSA-N 179.238 2.447 0 40 AEAB CCCN1CCNc2cc(F)ccc21 76926382 ZNHFWPJEBLWQJJ-UHFFFAOYSA-N 194.253 2.468 0 40 AEAB in-vitro COc1cc(C)cc(C)c1[C@H](C)O 77268406 YZSMIYSPCFLYBX-VIFPVBQESA-N 180.247 2.365 0 40 AEAB COc1ccc(C[C@@H](C)CO)cc1F 82764761 TTWJKCZDQUMIOP-MRVPVSSYSA-N 198.237 2.005 0 40 AEAB in-vitro Cc1cc(C(=O)C(C)C)c(N)s1 83744620 FPHYKADNQPQEDQ-UHFFFAOYSA-N 183.276 2.477 0 40 AEAB COc1ccc2[nH]ncc2c1Cl 89196443 SOUSCPKDJJZRHU-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB in-vitro CC(C)(O)C(C)(C)NCC1CCCC1 95459770 WBEKROZRSGIALW-UHFFFAOYSA-N 199.338 2.316 0 40 AEAB CC(=O)OCCc1ccc(C)c(F)c1 95729907 WKTHNSMQVZXDMU-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB Nc1cc2ccc(F)c(F)c2cn1 199565052 LPGVTCVYVDHNTM-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB CCn1c(C)cc(CN(C)C)c1C 226033128 BOSDQRKNNVMTRT-UHFFFAOYSA-N 180.295 2.186 0 40 AEAB CC[C@]1(C)CC(=O)[C@@](C)(CC)O1 1571237 ZRKCXPIUZAYNFE-NXEZZACHSA-N 170.252 2.313 0 40 AEAB Cc1cccc(OCCCC(=O)O)c1 1871364 DAEUMJMOLYOQFB-UHFFFAOYSA-N 194.230 2.239 0 40 AEAB in-vitro CNC(=O)Oc1ccccc1Cl 2038222 ZAGNMMRDHSEOPE-UHFFFAOYSA-N 185.610 2.058 0 40 AEAB C[C@H]1CC[C@@](C)(CO)[C@@H](C)C1 2145095 REGYHIGUVRNVAW-GUBZILKMSA-N 156.269 2.441 0 40 AEAB O=C(O)/C=C/c1cc(Cl)ccc1O 2504927 LRXNDAUSLCBSTK-DAFODLJHSA-N 198.605 2.143 0 40 AEAB in-vitro C=CC(=O)Nc1ccccc1C 5756261 RULNGIPWAOXQFQ-UHFFFAOYSA-N 161.204 2.120 0 40 AEAB in-vitro Clc1cn2nccc2nc1C1CC1 13642426 NQFXFYHTAOTBRY-UHFFFAOYSA-N 193.637 2.260 0 40 AEAB Cc1ccc2c(N)nccc2c1 32501162 KPFDDEKLIBIDOA-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB in-vitro Cc1cccc(CCC(=O)O)c1C 34160515 CUKGYBNTGJFOLQ-UHFFFAOYSA-N 178.231 2.321 0 40 AEAB CCSc1cncc(Cl)n1 37066174 OVGWHOVGCDJWLV-UHFFFAOYSA-N 174.656 2.242 0 40 AEAB in-vitro O[C@H]1CCC[C@@H]1Oc1cccc(F)c1 37695827 NMRAJBFDUFYELZ-QWRGUYRKSA-N 196.221 2.118 0 40 AEAB CCc1ccc(N)c(Cl)c1 40448987 IGZKDQMKUYWMOI-UHFFFAOYSA-N 155.628 2.485 0 40 AEAB Cc1ccccc1[C@H](C)CCN 41167804 GBAIUPFZFWEWHR-SNVBAGLBSA-N 163.264 2.447 0 40 AEAB Cc1ccccc1[C@@H](CN)OC(C)C 43039364 FADRVIMARSQYLU-GFCCVEGCSA-N 193.290 2.420 0 40 AEAB CNC[C@@H]1C[C@@H]1c1cc(F)ccc1F 54588961 OJWLYYFSZAXEQL-CBAPKCEASA-N 197.228 2.288 0 40 AEAB CN1CCCC[C@@H]1c1ccncc1 72211037 VTPZFHKUAXRISN-LLVKDONJSA-N 176.263 2.238 0 40 AEAB Nc1ccccc1OCCCF 88023967 JUUUIAVWFRRMMT-UHFFFAOYSA-N 169.199 2.007 0 40 AEAB CC(C)(C)c1cn(CC2CCC2)nn1 640947443 LYHWIUQHCFYUCF-UHFFFAOYSA-N 193.294 2.376 0 40 AEAB C[C@H]1C[C@H](OC=O)CC(C)(C)C1 158075 MTZUWXFUKUHVMV-IUCAKERBSA-N 170.252 2.374 0 40 AEAB COc1cc(C)c([C@@H](C)O)c(C)c1 330277 AGRUUJHVSXQVDI-SECBINFHSA-N 180.247 2.365 0 40 AEAB O=C1COc2c1ccc1ccccc21 1382849 DHQCVZQASJMVEQ-UHFFFAOYSA-N 184.194 2.415 0 40 AEAB C/C=C/[C@H](O)CCCC 1609512 WGDUEFYADBRNKG-JQTRYQTASA-N 128.215 2.114 0 40 AEAB endogenous,in-man COc1ccc(Cl)cc1[C@H](C)N 3705326 NDNZHQUDSYIJBX-LURJTMIESA-N 185.654 2.368 0 40 AEAB CCC(=O)Nc1ccccc1F 5416963 YUMWSAITHMEJKR-UHFFFAOYSA-N 167.183 2.174 0 40 AEAB C/C=C\C(=O)OCc1ccccc1 17313670 NCPTYZLUYHXITE-KXFIGUGUSA-N 176.215 2.306 0 40 AEAB C[C@H]1C[C@@H](NCCCO)CC(C)(C)C1 20188328 ZZUCXKPIAATZSQ-WDEREUQCSA-N 199.338 2.173 0 40 AEAB COc1cccc(/C(C)=C/C(=O)O)c1 20259881 GTVHLYBUAHVRRK-SOFGYWHQSA-N 192.214 2.183 0 40 AEAB in-vitro FC(F)n1cc(Br)cn1 26510703 YZFOWGPIDPASFC-UHFFFAOYSA-N 196.982 2.041 0 40 AEAB in-vitro CCC(=O)Cc1cccc(OC)c1 38125343 ZVXUYSSOGUAUNH-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB CC[C@@H](C)NC(=O)Nc1cccnc1 39971719 NSFXEGUDMYWGQC-MRVPVSSYSA-N 193.250 2.002 0 40 AEAB Cc1csc([C@@H]2CCCCN2)n1 52099713 YGWOBOKVVXFSGP-QMMMGPOBSA-N 182.292 2.266 0 40 AEAB in-vitro CCc1ccccc1[C@H]1C[C@@H]1C(=O)O 52204920 LZDFLLRAVJJAPA-MNOVXSKESA-N 190.242 2.437 0 40 AEAB CC(C)CCc1ccc(C=O)[nH]1 75425716 HIBWELDLDQUDEB-UHFFFAOYSA-N 165.236 2.416 0 40 AEAB C[C@H]1C(=O)C[C@@H]1c1ccccc1 79106449 UTWMSGSDWZDPOM-SCZZXKLOSA-N 160.216 2.379 0 40 AEAB in-vitro COC1=N[C@@H]2C=CC=C[C@@H]1C(C)=C2 101036192 BCBLVHGAUUJDKB-NXEZZACHSA-N 175.231 2.102 0 40 AEAB COC(=O)[C@@H]1CC/C=C/CCC1 104098286 NVLYMDYWKGWODU-GKQMSVHHSA-N 168.236 2.296 0 40 AEAB CC(C)[C@@H](C)NC(=O)C1CCCC1 225231287 DQYPEPPQRZSYLD-SECBINFHSA-N 183.295 2.337 0 40 AEAB Cc1cc2ncccc2cc1N 500365 KVQRYABFFFQRHE-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CCc1cccc(O)c1C 2004400 IVFJPARIJHUGPZ-UHFFFAOYSA-N 136.194 2.263 0 40 AEAB Cc1ccccc1CCCCO 2039634 DWZBSOVYCROKJR-UHFFFAOYSA-N 164.248 2.310 0 40 AEAB C[C@@H]1CC[C@@](C)(CO)C1(C)C 3846132 VEWDCYUJDMVTFQ-SCZZXKLOSA-N 156.269 2.441 0 40 AEAB Cc1cc(OCCN)cc(C)c1Cl 4227460 CTBYKMRXNNDNGF-UHFFFAOYSA-N 199.681 2.294 0 40 AEAB in-vitro CN1CC(C)(C)[C@@H](O)c2ccccc21 5011902 JECPRVKVRNBKAW-NSHDSACASA-N 191.274 2.196 0 40 AEAB COc1cc(OC)c2ccn(C)c2c1 8417832 ZTBQXHCHQUPVFZ-UHFFFAOYSA-N 191.230 2.196 0 40 AEAB Cc1cc(F)ccc1NC(=O)C1CC1 12976314 YRYJODNOJMURLY-UHFFFAOYSA-N 193.221 2.483 0 40 AEAB CSc1ccc(NC(N)=S)cc1 13571682 VOTIPAXVNVJEBE-UHFFFAOYSA-N 198.316 2.064 0 40 AEAB Cc1cc(C)c2c(c1)OCCC[C@@H]2N 36928585 QRLVZUGKQSDGCO-JTQLQIEISA-N 191.274 2.476 0 40 AEAB CC(C)CC1(N)CCCC1 37376656 QJYSLTRMLPSKJK-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB COC(=O)C1=Cc2ccccc2CC1 39235577 JNMHWOYCAMVQRH-UHFFFAOYSA-N 188.226 2.189 0 40 AEAB in-vitro CCn1c(C)nc2ccc(O)cc21 68591174 RSNDUSNTDLGWQM-UHFFFAOYSA-N 176.219 2.070 0 40 AEAB OC[C@@H]1C[C@@H]1c1cccc(Cl)c1 70452817 ZGRMQXFZBSCHKQ-WCBMZHEXSA-N 182.650 2.436 0 40 AEAB FC(F)C(F)(F)Br 71614754 MVVYPRYEJILXPT-UHFFFAOYSA-N 180.926 2.239 0 40 AEAB CCOCC[C@H](CC)CNCC1CC1 85396300 HKUPHUPYUDSKHU-NSHDSACASA-N 199.338 2.439 0 40 AEAB CCC1(CC)C(=O)[C@@H](C)[C@@H]1OC 88613808 FMUQKVHIGUGGFP-APPZFPTMSA-N 170.252 2.027 0 40 AEAB in-vitro COc1cccc(Cl)c1[C@@H](C)N 104503277 ZAPYWTYXWPYFBH-ZCFIWIBFSA-N 185.654 2.368 0 40 AEAB CCCn1c(C=O)ccc1CC 226021834 ZEIXNTMENQBDLF-UHFFFAOYSA-N 165.236 2.273 0 40 AEAB C=COCCSCCOC=C 5377578 WGNYQHCDZZAGSA-UHFFFAOYSA-N 174.265 2.040 0 40 AEAB COCC(F)(F)[C@H](F)C(F)(F)F 5997792 XHVKFIIHYDDMQB-VKHMYHEASA-N 196.090 2.169 0 40 AEAB CC(C)(C)Nc1nnc(S)s1 7786512 NXNOVKHNGVDGJG-UHFFFAOYSA-N 189.309 2.037 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)c1ccsc1 12976144 WVZZCSUXTQMDJM-SSDOTTSWSA-N 183.276 2.276 0 40 AEAB O=Cc1ccc(-c2ccco2)o1 22201052 FAGYPMBOOVLXAO-UHFFFAOYSA-N 162.144 2.352 0 40 AEAB Cc1ccc2c(N)nc(Cl)nc2c1 26899488 IZMTXNNIOHVPOV-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB N[C@@H]1CC[C@H](c2ccccc2)C1 33826172 ZNMXRCDHEJJIIK-WDEREUQCSA-N 161.248 2.281 0 40 AEAB CCCCCC[C@H]1CC(=O)O1 34273771 KOQFIIJKIQROOJ-QMMMGPOBSA-N 156.225 2.272 0 40 AEAB Oc1ccc2c(c1F)CCCC2 39127900 WYKAQAIVGBXRFH-UHFFFAOYSA-N 166.195 2.410 0 40 AEAB CC(C)CSC[C@H]1CCCN1 43497295 CFZLXYASMMWYHL-SECBINFHSA-N 173.325 2.128 0 40 AEAB CC(C)OCc1cccc(O)c1 72209355 ZCFOQLUAHHYQNU-UHFFFAOYSA-N 166.220 2.317 0 40 AEAB N[C@@H]1CCC[C@H](c2ccccn2)C1 77266480 MIVIOGBMZKVVIU-VHSXEESVSA-N 176.263 2.067 0 40 AEAB C[C@H](N)c1ccc2cnccc2c1 82777794 MLVOENRZMIIHLI-QMMMGPOBSA-N 172.231 2.255 0 40 AEAB C[C@@H]1CC[C@@H]1COc1ncccc1N 96526341 INMYZQIUPCKCHW-RKDXNWHRSA-N 192.262 2.089 0 40 AEAB C[C@@H]1[C@@H](O)C[C@@H]2C[C@@H]1C2(C)C 100058452 REPVLJRCJUVQFA-JBDRJPRFSA-N 154.253 2.049 0 40 AEAB CC(C)(C)OC(=O)OCCCF 169795775 UBWMXSRJZWDQDV-UHFFFAOYSA-N 178.203 2.298 0 40 AEAB CC(=O)Nc1cc(C)c(C)cc1C=O 238073152 ZGSDKOSEWRHRAC-UHFFFAOYSA-N 191.230 2.074 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@H]2O)c(C)c1 585298939 TYWJYVDOSSBSCM-VXGBXAGGSA-N 191.274 2.239 0 40 AEAB Cc1ccc2cccc3c2[n+]1CCC3 1017375 NXPVGVBRHDIJSV-UHFFFAOYSA-N 184.262 2.382 0 40 AEAB Cc1c(C(N)=O)sc2ccccc12 1700962 URMHRWPZTABVNB-UHFFFAOYSA-N 191.255 2.309 0 40 AEAB CCOC(=O)Nc1cccc(F)c1 1706185 RDCNKBVMLNCTEV-UHFFFAOYSA-N 183.182 2.394 0 40 AEAB CC[C@H]1CC[C@H](CC)C1O 1758466 HHEOJCPIEOFCDC-YUMQZZPRSA-N 142.242 2.194 0 40 AEAB CC(C)OC(C)(C)C 2018045 HNFSPSWQNZVCTB-UHFFFAOYSA-N 116.204 2.210 0 40 AEAB in-vitro CCN(CC)Cc1ccc(C=O)cc1 20608625 RXQRWFHYALUBCC-UHFFFAOYSA-N 191.274 2.341 0 40 AEAB CC(C)C[C@@H](N)[C@@H](O)c1cccs1 32009796 WCWGGHDZPYNFMJ-PSASIEDQSA-N 199.319 2.155 0 40 AEAB in-vitro Cc1cc(/C=C\[N+](=O)[O-])cc(C)c1O 35363111 ULOPZCZOKDOQOX-ARJAWSKDSA-N 193.202 2.256 0 40 AEAB COc1cccc2c(C(=O)O)coc12 39311087 LBIXZQALKDMTIT-UHFFFAOYSA-N 192.170 2.140 0 40 AEAB in-vitro C[C@@H]1CNc2cccc(F)c2O1 62498551 RFIWEHRGSCISHJ-ZCFIWIBFSA-N 167.183 2.019 0 40 AEAB in-vitro CO[C@](C)(CN)c1cccc(Cl)c1 82638660 ZQXVEMAMCXHECD-SNVBAGLBSA-N 199.681 2.160 0 40 AEAB CO[C@@H](C)c1ccc([C@H](C)N)cc1 85391657 UDLWBUQDBYNUCX-IUCAKERBSA-N 179.263 2.414 0 40 AEAB CC[C@H](N)COCc1cccc(C)c1 89262631 LBJAGIHRCYYGHL-LBPRGKRZSA-N 193.290 2.249 0 40 AEAB COc1cccc2c1CCC(=O)CC2 95831226 VCBHBCOEOVZWMA-UHFFFAOYSA-N 190.242 2.143 0 40 AEAB OCC1([C@H](O)C2CCCCC2)CCC1 96527282 XIVCESQJQDTPHN-LLVKDONJSA-N 198.306 2.090 0 40 AEAB Fc1cccc([C@H]2C[C@H](F)CN2)c1 107261340 LQUSSLCDEQYRKO-VHSXEESVSA-N 183.201 2.198 0 40 AEAB Cc1cccnc1C(F)F 222240410 JZCCSNDHXWMNMH-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB CC(C)(CC(N)=O)C1CCCCC1 307606151 DEYWVUMZQFVWBP-UHFFFAOYSA-N 183.295 2.468 0 40 AEAB O=C1Nc2c(F)cc(F)cc2CO1 669376815 UXXZOKFKACJTON-UHFFFAOYSA-N 185.129 2.027 0 40 AEAB CCN(CC)C(=O)Cc1cccs1 30609 ZMAQIQBYMVBUDC-UHFFFAOYSA-N 197.303 2.159 0 40 AEAB CC(=O)Oc1c(C)cc(O)c(C)c1C 166102 JFNARRJEBQBMJF-UHFFFAOYSA-N 194.230 2.243 0 40 AEAB CC(C)=C[C@H]1[C@@H](C(=O)N(C)C)C1(C)C 478226 UFASWCQBRHQPBJ-UWVGGRQHSA-N 195.306 2.313 0 40 AEAB Cc1nc2scc(C)[n+]2c(C)c1C 549685 FZXDYSGQAHHEDG-UHFFFAOYSA-N 193.295 2.115 0 40 AEAB CCOP(CC)OCC 1445006 YBXFAVVDFPWMPR-UHFFFAOYSA-N 150.158 2.391 0 40 AEAB CC(C)(C)CC(=O)NCc1ccco1 2772726 DRPABGGVESFESX-UHFFFAOYSA-N 195.262 2.332 0 40 AEAB CC(C)CO[C@H]1CCC=CO1 5454127 WGSGJOWWPBIGTI-VIFPVBQESA-N 156.225 2.309 0 40 AEAB C[C@H](N)c1ccc2c(c1)CCCO2 11729974 WLBMOPWNFNFERN-QMMMGPOBSA-N 177.247 2.031 0 40 AEAB C[C@H]1CCC[C@@H](C)C1CO 14807075 PYXCSABYHVRYEK-JVHMLUBASA-N 142.242 2.051 0 40 AEAB Cc1cc2nc(N)oc2cc1C 20136392 YZDVZQFHTJZZIJ-UHFFFAOYSA-N 162.192 2.027 0 40 AEAB COc1cc(F)ccc1S 39088751 ZQZQPQBXQIUSOT-UHFFFAOYSA-N 158.197 2.123 0 40 AEAB Cc1ccc([C@@H](C)C(=O)O)s1 41062091 PYNXIAVBRFOPJD-ZCFIWIBFSA-N 170.233 2.245 0 40 AEAB in-vitro CCc1ncc(Br)s1 44119626 PMLOCJDQVWVTPZ-UHFFFAOYSA-N 192.081 2.468 0 40 AEAB in-vitro Fc1cccnc1NC1CCC1 54700929 VXPCOGVHUPPTPH-UHFFFAOYSA-N 166.199 2.185 0 40 AEAB CC[C@H](O)Cc1ccc(N(C)C)cc1 58002606 JOENEEOGJHFETD-LBPRGKRZSA-N 193.290 2.066 0 40 AEAB CCNCc1ccccc1OCCF 87774242 JAJHRONVLQMIQJ-UHFFFAOYSA-N 197.253 2.144 0 40 AEAB Fc1nccnc1SC(F)(F)F 91252761 VTGGSJSUVIIIAE-UHFFFAOYSA-N 198.144 2.228 0 40 AEAB CC(=O)c1nccc(Cl)c1F 95768703 NPIWWBQSXWWVQE-UHFFFAOYSA-N 173.574 2.077 0 40 AEAB CCNCc1ccn(C(C)(C)C)c1 223695383 MXZRRMQGKRUBFY-UHFFFAOYSA-N 180.295 2.353 0 40 AEAB CC(C)(O)[C@H]1CCC[C@@H](F)C1 584905815 CYHDTGZPXYZGOK-JGVFFNPUSA-N 160.232 2.286 0 40 AEAB Cc1ccc(N[C@H]2CC[C@H]2O)cc1C 585298734 AUBUCXPCPBHVIF-NWDGAFQWSA-N 191.274 2.239 0 40 AEAB CC(C)C[C@H]1[C@@H](CN)C1(C)C 1296869 UVHHBKLXNSWEDM-DTWKUNHWSA-N 155.285 2.263 0 40 AEAB CC[C@@]1(O)c2ccccc2N=NN1C 1563183 WOIPHSBDCSCGMM-SNVBAGLBSA-N 191.234 2.186 0 40 AEAB CCCCSc1cc(C)nc(N)n1 1674943 JUUPMMRKSVNKCU-UHFFFAOYSA-N 197.307 2.259 0 40 AEAB CC1(C)[C@H]2CC[C@](C)(O)[C@@H]1C2 5497257 YYWZKGZIIKPPJZ-XKSSXDPKSA-N 154.253 2.194 0 40 AEAB Nc1c(F)ccc(F)c1Cl 12359296 LRONWWATBDXKNX-UHFFFAOYSA-N 163.554 2.200 0 40 AEAB CC[C@H](C)n1nccc1C 12398991 RRTKBYNZIKPNGU-ZETCQYMHSA-N 138.214 2.163 0 40 AEAB Clc1c[nH]c2ccncc12 14985673 SMQIJLFZFORHTQ-UHFFFAOYSA-N 152.584 2.216 0 40 AEAB in-vitro CCN[C@H](C)c1ccc(F)cc1 19471830 BENUOBWNUKJFTR-MRVPVSSYSA-N 167.227 2.496 0 40 AEAB in-vitro CC(=O)c1cnn(C(C)(C)C)c1C 20216598 UXHKMSRSRUECNA-UHFFFAOYSA-N 180.251 2.149 0 40 AEAB O=Cc1ccc(-c2cocn2)cc1 33414758 HBWLOCQUWHHKJT-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB CCOc1ccc(F)cc1C=O 34102012 IKVQETBZMVZUIL-UHFFFAOYSA-N 168.167 2.037 0 40 AEAB CC(C)(C)C1CC(=O)C1 34566582 DUGBXGJNDWCDTG-UHFFFAOYSA-N 126.199 2.012 0 40 AEAB in-vitro CC1(C)CCc2ccc(N)cc2O1 39651691 XDAJHJKOMORXGM-UHFFFAOYSA-N 177.247 2.372 0 40 AEAB Cc1ccc(C[C@H](C)O)cc1C 49669344 OSVSOXRGOITGRX-JTQLQIEISA-N 164.248 2.227 0 40 AEAB Cc1cc(C)c2ncn(C)c2c1 59556589 ZBCWVHBEYMITKC-UHFFFAOYSA-N 160.220 2.190 0 40 AEAB C=Cc1ccc(N2CCCC2)nc1 72225440 DJDNRNWGYHVGEK-UHFFFAOYSA-N 174.247 2.325 0 40 AEAB CCCC[C@@H](C(=O)O)C1CC1 78501732 IOUOMCFNGAEUAS-MRVPVSSYSA-N 156.225 2.287 0 40 AEAB Cc1ccc2c(O)ccc(F)c2n1 85399547 NQLZMZUHESIKLL-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB CCN(CC)c1cccc(C)n1 90450199 BHFANSXFGLZTLN-UHFFFAOYSA-N 164.252 2.236 0 40 AEAB N[C@H]1CCC[C@@H](C(F)F)CC1 95829115 RJACPYJEYMIIAL-RQJHMYQMSA-N 163.211 2.159 0 40 AEAB CC[C@H](O)Cc1ccc(C)c(F)c1 96543512 FVXSXKWAUGJQDL-JTQLQIEISA-N 182.238 2.448 0 40 AEAB C1[C@@H]2C3C4C([C@@H]12)[C@@H]1C[C@@H]1C4[C@@H]1C[C@H]31 101048301 WXIRUUWLUXCNHW-HZYCFSBCSA-N 172.271 2.400 0 40 AEAB CC1(C)CCc2ncccc2C1=O 107407628 QGJSKZRBNAABTG-UHFFFAOYSA-N 175.231 2.237 0 40 AEAB COc1cccc2onc(Cl)c12 205341874 QATBLVDAQNRBGQ-UHFFFAOYSA-N 183.594 2.490 0 40 AEAB CC(C)CC(=O)[C@H]1CCC[C@@H]1C(=O)O 218824823 MANQEMJWNLPFRQ-IUCAKERBSA-N 198.262 2.103 0 40 AEAB ClC1=CC[C@H]2COC[C@H]2C1 494811 CHYOPPGETPVSCJ-NKWVEPMBSA-N 158.628 2.166 0 40 AEAB O=C(Oc1ccccc1)c1ccncc1 2169640 RGQQGHGIUCRECH-UHFFFAOYSA-N 199.209 2.301 0 40 AEAB in-vitro COc1ccc(Cl)cc1[C@@H](C)N 3705327 NDNZHQUDSYIJBX-ZCFIWIBFSA-N 185.654 2.368 0 40 AEAB C1CC[C@H](O[C@@H]2CCCCO2)OC1 12341543 HUHXLHLWASNVDB-AOOOYVTPSA-N 186.251 2.056 0 40 AEAB O=[N+]([O-])/C=C\c1ccc(F)cc1 16921618 VRFSQVFSQAYHRU-WAYWQWQTSA-N 167.139 2.073 0 40 AEAB C[C@@H](CN)C1CCCCC1 19726349 CDIYOXVOAKRWQT-QMMMGPOBSA-N 141.258 2.162 0 40 AEAB in-vitro COCCN[C@H](C)c1cccc(F)c1 19881701 HWRXDERWODBZLZ-SECBINFHSA-N 197.253 2.123 0 40 AEAB CC(C)CC[C@H]1CCCN1 20251805 OYHNQRWWFPHQPL-SECBINFHSA-N 141.258 2.175 0 40 AEAB S=C1N=NC2(CCCC2)N=N1 27027744 UJPOVQJJIOBJHK-UHFFFAOYSA-N 168.225 2.460 0 40 AEAB C[C@H]1C[C@H]1C(=O)N(C)C1CCCC1 32901611 GEVXQPZOCJDSQG-WCBMZHEXSA-N 181.279 2.043 0 40 AEAB COCCCC(=O)c1ccc(F)cc1 37329910 FHVFOXDMGYCEID-UHFFFAOYSA-N 196.221 2.435 0 40 AEAB in-vitro CCc1ccc(C(=O)N2CCCC2)o1 40082016 SPONLMQFRUMIMN-UHFFFAOYSA-N 193.246 2.078 0 40 AEAB CO[C@@H](CN)c1cc2ccccc2o1 59433301 RZLALHVLHAHUEX-NSHDSACASA-N 191.230 2.079 0 40 AEAB O=C(O)[C@@H]1CC[C@@H]1c1ccccc1 71617221 NYTUABLWSVGNGV-NXEZZACHSA-N 176.215 2.265 0 40 AEAB Cc1cc(Cl)cc(F)n1 82046642 JEHVOZRHAXDMPS-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB CCc1c(N)ccc2[nH]ccc12 82405266 ACUVBIOHALDWQL-UHFFFAOYSA-N 160.220 2.313 0 40 AEAB Cc1cccc2[nH]cc(N)c12 82408950 GMXUAIMVHVXKAT-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB O=C(c1ncc[nH]1)C1CCCCC1 83823860 XHRORDHYYBFCFC-UHFFFAOYSA-N 178.235 2.173 0 40 AEAB in-vitro Nc1ccc(C2CC2)c(F)c1 84887930 XGGDMIHKUNLGQE-UHFFFAOYSA-N 151.184 2.285 0 40 AEAB in-vitro COc1cc(CO)cc2ccccc12 96527815 OMXZTWAMZQABHT-UHFFFAOYSA-N 188.226 2.341 0 40 AEAB C[C@H](N)c1cc(Cl)ccc1C(=O)O 104504981 HVMJDKZHGJDTEU-YFKPBYRVSA-N 199.637 2.058 0 40 AEAB Nc1ccccc1C(=O)C1CCC1 121944408 DXOMNZSXVZXSIE-UHFFFAOYSA-N 175.231 2.252 0 40 AEAB CCCNCCC[C@@H]1CCCN1CC 218326740 YTHMHBHHVIWIFN-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB CC(C)CCc1ccc(C(=O)O)[nH]1 219597967 MOJMRRCCNFVZQH-UHFFFAOYSA-N 181.235 2.302 0 40 AEAB Cc1cc2c(N)cc(F)cc2cn1 226076559 ITBASDGXZPQGRL-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB CCCCNCc1ccnn1C(C)C 256050844 GSEKVXPJRDNVIN-UHFFFAOYSA-N 195.310 2.354 0 40 AEAB Cc1nccc(OC2CCCC2)n1 585651224 BCRRNRKXDHBPSQ-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB C[C@H]1C[C@H](F)C[C@H](F)C1 2060993570 VYSGGVJZZXNONI-POBXSPIYSA-N 134.169 2.483 0 40 AEAB CNc1nc(=S)[nH]c2ccccc12 4204626 LKPDAYQNHFAZDW-UHFFFAOYSA-N 191.259 2.334 0 40 AEAB in-vitro CCCCNC[C@@H]1CCCN1C(C)C 22073444 VEWMNYXUKIDWSO-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB CCOCCc1scnc1C 26893284 BUWIEFPZTJPFAZ-UHFFFAOYSA-N 171.265 2.031 0 40 AEAB Cc1ccsc1C(C)(C)O 69637269 NONPCJGVRPQUDS-UHFFFAOYSA-N 156.250 2.284 0 40 AEAB Cc1nc(C(=O)O)c(C(C)C)s1 72220553 AJPHVIIYUJWTMG-UHFFFAOYSA-N 185.248 2.273 0 40 AEAB in-vitro O=CN1CCC[C@@H]1c1ccsc1 72221676 NILCHPIWQQJEJV-SECBINFHSA-N 181.260 2.041 0 40 AEAB CC(C)c1cc([C@H]2CCCNC2)n[nH]1 74941700 GYWURNRSYQPZNC-VIFPVBQESA-N 193.294 2.000 0 40 AEAB NCC1(c2ccc(F)c(F)c2)CCC1 82910006 CMSHMWHKHCDSBD-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB Cc1ccccc1NC[C@@H]1C[C@H]1CN 96509415 FFEBSNNTMFKYMO-QWRGUYRKSA-N 190.290 2.002 0 40 AEAB Clc1cccc2c1C[C@H]1O[C@H]21 100235003 FGNKVFCETNRQAB-RKDXNWHRSA-N 166.607 2.336 0 40 AEAB FC(F)(F)CCC1CCNCC1 107459749 KELABAWMRUGVFF-UHFFFAOYSA-N 181.201 2.329 0 40 AEAB CCc1ccc(CNC(C)C)[nH]1 226019255 XWVGWBJGMRGCFM-UHFFFAOYSA-N 166.268 2.075 0 40 AEAB CC(C)[C@H]1CC[C@@H](C)[C@H]1C(=O)O 3846061 NZTAYUZDCFZKGA-IWSPIJDZSA-N 170.252 2.389 0 40 AEAB Cc1cc(C)n(C(C)C)n1 3848383 AIUVAZQMVWSJEN-UHFFFAOYSA-N 138.214 2.081 0 40 AEAB CCC(=O)N[C@H]1CCc2ccccc21 12945611 RZBLQFKQMMGHSQ-NSHDSACASA-N 189.258 2.200 0 40 AEAB Cc1ccccc1C1=CCNCC1 19811424 FXAXMQLMMSURHQ-UHFFFAOYSA-N 173.259 2.372 0 40 AEAB in-vitro CCc1ccc2c(c1)CCN2 19948015 DWLKQZKMPDGRNB-UHFFFAOYSA-N 147.221 2.217 0 40 AEAB O=C(O)[C@@H]1C[C@@H]1C1CCCCC1 34088554 OMTOEUCUCXPIED-RKDXNWHRSA-N 168.236 2.287 0 40 AEAB in-vitro Cc1ccccc1[C@@H](C)CN 37245701 QVOBWGRFQSLGEN-VIFPVBQESA-N 149.237 2.057 0 40 AEAB CC[C@@H](C)[C@H](C)NC1CCN(C)CC1 37267018 BSNNOZDHAUFZCB-MNOVXSKESA-N 198.354 2.105 0 40 AEAB Cc1ccc(C)c(C[C@@H](C)O)c1 49257844 HTWOELUGJNXJKV-SNVBAGLBSA-N 164.248 2.227 0 40 AEAB OC[C@H]1C[C@@H]1c1ccc(F)cc1F 64874387 PFEIHLBZJKLYJS-MUWHJKNJSA-N 184.185 2.061 0 40 AEAB FC1(c2ccccc2)CCNCC1 67176142 QRBGAMBDTXIHBZ-UHFFFAOYSA-N 179.238 2.235 0 40 AEAB in-vitro Oc1cccc([C@H]2CCCCN2)c1 82869902 DHLQLVALWZRDJK-LLVKDONJSA-N 177.247 2.207 0 40 AEAB CCOc1cc(C(=O)O)cc(F)c1C 95095504 QVDJRNUSWQSAGL-UHFFFAOYSA-N 198.193 2.231 0 40 AEAB CCC[C@H](C)NC[C@H]1CCCN1CC 96319828 LTXCEJDUXAAADL-NWDGAFQWSA-N 198.354 2.249 0 40 AEAB N[C@H](c1ccnc(Cl)c1)C1CC1 104669742 BIRRNNURRYIDRN-VIFPVBQESA-N 182.654 2.145 0 40 AEAB in-vitro CC(=O)Nc1ncc(C(C)(C)C)s1 372374 MVKCFSNPZPHMME-UHFFFAOYSA-N 198.291 2.399 0 40 AEAB CCCCOc1ccc(CCO)cc1 1599435 OGDHARHCLWPETP-UHFFFAOYSA-N 194.274 2.400 0 40 AEAB in-vitro CCC[N+]1=C[C@@H](C)C[C@@H](C)C1 1662136 UQJLKGSFWNNCRU-VHSXEESVSA-N 154.277 2.156 0 40 AEAB CCC(=O)Oc1cccc(C)c1 1687377 BWVHRHNRHJKPAH-UHFFFAOYSA-N 164.204 2.310 0 40 AEAB COc1cc(C(C)=O)cc(C)c1OC 3048144 AAJMKJQJIZCONC-UHFFFAOYSA-N 194.230 2.215 0 40 AEAB CC1(C)Cc2cc(O)ccc2O1 4758199 SQYKKVNYUCVHOT-UHFFFAOYSA-N 164.204 2.106 0 40 AEAB CN1CCC[C@@H]2CCCC[C@@H]21 5699435 AAARTTJTRNAYHQ-UWVGGRQHSA-N 153.269 2.271 0 40 AEAB CN(C1CCCCC1)C1CCNCC1 19437779 HKZNMTVJBSCTBY-UHFFFAOYSA-N 196.338 2.003 0 40 AEAB O=Cc1cccn1Cc1cccs1 35431335 DTVPJDHHPRORAV-UHFFFAOYSA-N 191.255 2.410 0 40 AEAB in-vitro N[C@@H]1C[C@H]1c1ccc(OC(F)F)cc1 37381571 SMNZDNYMLPJBCK-DTWKUNHWSA-N 199.200 2.103 0 40 AEAB Cc1ccc2c(c1)C[C@@H](C)N2 41167073 MVEUSNIEJOXRAO-MRVPVSSYSA-N 147.221 2.352 0 40 AEAB in-vitro O=C(O)c1nc2ccc(F)cc2s1 45235958 ZKNFXQMRRWKBQB-UHFFFAOYSA-N 197.190 2.134 0 40 AEAB in-vitro NC[C@@H]1C[C@H]1c1cc(F)ccc1F 54587029 NCNHJACANKYZCI-POYBYMJQSA-N 183.201 2.027 0 40 AEAB CCOc1cc(F)ccc1[C@@H](C)O 62749025 VPAOOZGZZYZNRG-SSDOTTSWSA-N 184.210 2.278 0 40 AEAB Cc1c(F)cccc1/C=C/CO 70452862 YIDMLGHBFZDESJ-HWKANZROSA-N 166.195 2.140 0 40 AEAB C1=C[C@H]2CC[C@H]3C=CC1C23 71785746 WFYJSBGFDIPAEJ-XWJSGITJSA-N 132.206 2.385 0 40 AEAB C=Cc1ccc(Br)nc1 72225038 VMGANZBLZKPJME-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB CC[C@H]1Oc2c(F)cc(F)cc2C1=O 82759550 BUHIZQWVQHMSDS-MRVPVSSYSA-N 198.168 2.319 0 40 AEAB C1CCC(NCC2CCCC2)=NC1 86454566 ZEUSMXSJMWQMCD-UHFFFAOYSA-N 180.295 2.349 0 40 AEAB Cc1ccc(C[C@H](C)O)cc1F 96543445 QNRUVNUTCHGUTG-QMMMGPOBSA-N 168.211 2.057 0 40 AEAB COC1=N[C@H]2C=CC(C)=C[C@@H]1C=C2 104278405 MHHLDORIHKKQQA-UWVGGRQHSA-N 175.231 2.102 0 40 AEAB Oc1ccc(OC(F)F)cc1F 238721427 XCZAFMAVEKQTEC-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB in-vitro O[C@H]1Oc2c(Cl)cccc2S1 521825135 SNBXXORDPJODIH-ZETCQYMHSA-N 188.635 2.100 0 40 AEAB Cc1ccc(CC(=O)NC(C)C)cc1 578078 CGQGIPHPIDQWFR-UHFFFAOYSA-N 191.274 2.062 0 40 AEAB Nc1cccc2ccc(Cl)nc12 1597597 IFHMCZLKPVRCEK-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB C[C@@H](c1cccs1)n1nccc1N 3440467 CPVPMUSLZDTBPE-ZETCQYMHSA-N 193.275 2.136 0 40 AEAB O=C1Cc2cccc(Cl)c21 3847842 MRSHZFYWLHRVTR-UHFFFAOYSA-N 152.580 2.079 0 40 AEAB COc1ccc(CCF)cc1OC 6018577 VFJLARDTKZAYEK-UHFFFAOYSA-N 184.210 2.216 0 40 AEAB Cc1ccc(N2CCCC2)c(N)c1 8701842 AWUZKEGYCANZSN-UHFFFAOYSA-N 176.263 2.177 0 40 AEAB in-vitro CC(C)CN1Cc2ccc(N)cc2C1 11731036 RHQMBQAUVIBVSH-UHFFFAOYSA-N 190.290 2.240 0 40 AEAB CCCn1ccc(C2CC2)n1 12396650 LLEMASLDBSOQSD-UHFFFAOYSA-N 150.225 2.171 0 40 AEAB CCc1ccc([C@H]2C[C@H]2N)cc1 32006071 VMADEOCZHZVLMV-GHMZBOCLSA-N 161.248 2.064 0 40 AEAB O=C(O)CC=C1CCCCC1 34200223 CQWYENLYFVSGRS-UHFFFAOYSA-N 154.209 2.352 0 40 AEAB COCCC(=O)c1ccc(F)cc1 36180232 HAGQPYCYYAFTDJ-UHFFFAOYSA-N 182.194 2.045 0 40 AEAB in-vitro CC[C@H](C)Nc1cc(Cl)ncn1 42783873 BGOBVPIEXJLMHR-LURJTMIESA-N 185.658 2.340 0 40 AEAB Fc1cc2c(c(F)c1F)CCCN2 61117948 HQDHYPSZWXNVRE-UHFFFAOYSA-N 187.164 2.462 0 40 AEAB C[C@H]1C[C@@H](c2ccc(F)cc2)CN1 68576308 NEEWUTFVPCPKGE-WCBMZHEXSA-N 179.238 2.291 0 40 AEAB CN[C@H]1C[C@H](C)c2ccccc21 70453385 OIBYJAOBRKQJEL-KWQFWETISA-N 161.248 2.454 0 40 AEAB CNc1ccc(C2=NCCCC2)cn1 72212487 BBVIYIAZMRXWIZ-UHFFFAOYSA-N 189.262 2.096 0 40 AEAB CC(C)n1ccc([C@H](C)N)c1 78405761 ZHIXBJCYOUMCRY-QMMMGPOBSA-N 152.241 2.089 0 40 AEAB Cc1ccc2[nH]c3c(c2c1)CC[C@H]3N 82392122 JMYXAMYQWGWWJJ-SNVBAGLBSA-N 186.258 2.422 0 40 AEAB CC(=O)O[C@H]1/C=C/CCC=CC1 104101029 VMVVNNQXNCQADS-UBCBRPIRSA-N 166.220 2.214 0 40 AEAB c1c2c(cc3c1CC3)CCC2 104926281 MJAGWIHRUOVQJZ-UHFFFAOYSA-N 144.217 2.274 0 40 AEAB O=C1c2ccccc2NCC12CCC2 168017298 YNWKAYQDTJQMKN-UHFFFAOYSA-N 187.242 2.465 0 40 AEAB CC(C)CC[C@H]1CNCC(C)(C)O1 242649339 SBIYEMURGJOSAM-JTQLQIEISA-N 185.311 2.190 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2[C@H](C)N)cc1 245229490 ZANPYCAOZGHCPT-WCQGTBRESA-N 175.275 2.446 0 40 AEAB CCn1ncc(C)c1C(F)F 408716877 SDZGGIHNNSDEAG-UHFFFAOYSA-N 160.167 2.149 0 40 AEAB CC(C)c1nc(-c2ccccn2)no1 92021 YPKNOOHWPOVIQH-UHFFFAOYSA-N 189.218 2.255 0 40 AEAB CC[C@H](C)C[C@H](C)C(=O)O 2006404 GMWSHXONQKXRHS-BQBZGAKWSA-N 144.214 2.143 0 40 AEAB CC[C@H](C)NCc1ccco1 8326798 ARIPWNULFVPJQJ-QMMMGPOBSA-N 153.225 2.168 0 40 AEAB CC(C)c1ccc(NCC(=O)O)cc1 8702686 IETTYBURIXFNJZ-UHFFFAOYSA-N 193.246 2.307 0 40 AEAB CC(=O)C1(c2ccccc2)CC1 11833032 DNHJMKJKWIOTNT-UHFFFAOYSA-N 160.216 2.307 0 40 AEAB Fc1cccc(-c2ncc[nH]2)c1 13283575 JAHNSTQSQJOJLO-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB c1ccc2ncc(-n3ccnc3)cc2c1 13674486 SRUVTPIFNUPTIR-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB in-vivo O=C1CCC[C@@H]2Nc3ccccc3[C@H]12 14983938 NHZRIEOWXAIDKA-JQWIXIFHSA-N 187.242 2.317 0 40 AEAB CCN[C@H]1CCCC[C@H]1C 19479336 UCFBHIZLPWZXBO-BDAKNGLRSA-N 141.258 2.175 0 40 AEAB in-vitro Nc1ccc(OC2CCCCC2)nc1 19754119 XIABZTVVPNRPAT-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB Nc1cccc(NC(=O)C2CCC2)c1 22150091 FEWPZRRWPBKTBO-UHFFFAOYSA-N 190.246 2.007 0 40 AEAB Cc1ccc([C@H](C)NC2CC2)o1 22174886 LDPCGLJPVDMZDK-QMMMGPOBSA-N 165.236 2.401 0 40 AEAB CC(C)C[C@H](C(=O)O)n1cccc1 22210849 CCIUIWFXXDCCOJ-SECBINFHSA-N 181.235 2.160 0 40 AEAB NC(=O)c1occc1-c1ccccc1 32905162 NSYQSHFVAUTBDK-UHFFFAOYSA-N 187.198 2.046 0 40 AEAB CC[C@H](C)CC[C@@H](C)CO 33609254 ZEIZTVAKJXMCSQ-DTWKUNHWSA-N 144.258 2.441 0 40 AEAB Oc1ccccc1-c1ccncc1 34593587 SEIUJHIHBPGGDJ-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB O=c1[nH]cc(-c2ccccc2)s1 34669968 JGLDQLVRYJRBBW-UHFFFAOYSA-N 177.228 2.103 0 40 AEAB in-vitro CCc1ccc([C@@H]2C[C@H]2CO)cc1 70452916 ZXSWMHLVERLSCQ-RYUDHWBXSA-N 176.259 2.345 0 40 AEAB Cc1ccccc1-c1nc(Cl)n[nH]1 72323993 MGKKFFQSTHXYFW-UHFFFAOYSA-N 193.637 2.434 0 40 AEAB COC(=O)c1nc(C)sc1C(C)C 72323999 MKJCOXGLPJXAOZ-UHFFFAOYSA-N 199.275 2.362 0 40 AEAB COC(=O)c1ccc2[nH]cc(F)c2c1 98177787 COWVGMFOJZFBLI-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB O[C@]1(c2ccccc2)C[C@H]2C=C[C@H]1C2 104145715 FKVIKTMLTIPULX-DRZSPHRISA-N 186.254 2.470 0 40 AEAB CC[C@H](C)n1cccc1C(=O)OC 223719943 XWRXMWMVZISXHG-QMMMGPOBSA-N 181.235 2.246 0 40 AEAB Cc1cc(=S)cc(C)n1CCCO 1795630 MKIJWMJHJIOYQH-UHFFFAOYSA-N 197.303 2.217 0 40 AEAB O=C(O)CCCCCCC(=O)C1CC1 2243660 KQOVMVZQORRTLN-UHFFFAOYSA-N 198.262 2.391 0 40 AEAB CC(=O)CCC(=O)c1cccs1 4390585 MGGPWPWKYSAFQM-UHFFFAOYSA-N 182.244 2.300 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@@H]1[C@H](SC(=N)N)C2 5497195 HPARQUVJTVLUJC-XLPZGREQSA-N 198.335 2.438 0 40 AEAB CC[C@]1(O)CCCC[C@H]1C 5923967 YIXMIPVWEWDXSJ-BDAKNGLRSA-N 142.242 2.338 0 40 AEAB Cc1ccc2nc3n[nH]c(N)c3cc2c1 6493807 RKOSJFGLKQAHTK-UHFFFAOYSA-N 198.229 2.002 0 40 AEAB c1ccc2c(c1)CCCCNC2 13757902 QLEFVMRRZCGFFA-UHFFFAOYSA-N 161.248 2.113 0 40 AEAB in-vivo Cc1ccnc(C2CC2)c1 18899203 NXQKQOFRFFZSAF-UHFFFAOYSA-N 133.194 2.267 0 40 AEAB NCCCc1c[nH]c2cccc(F)c12 20269187 NFBKXAMRMDBALT-UHFFFAOYSA-N 192.237 2.198 0 40 AEAB CCNCc1cccc2cnccc12 20412676 MFEDNLUPRNCVEH-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB C[C@@H]1CCC[C@H](NC2CC2)C1 21956793 CMLXXGUQXTZGFC-SCZZXKLOSA-N 153.269 2.317 0 40 AEAB CCC(CC)CCCO 34560239 RLGDVTUGYZAYIX-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB Cc1cc(NC2CCCC2)nc(C)n1 37498419 PHAYWIGAQHFSPK-UHFFFAOYSA-N 191.278 2.448 0 40 AEAB Cc1cc(C=O)c2c(c1O)CCC2 39114823 TWBNYDUVWAPGJT-UHFFFAOYSA-N 176.215 2.002 0 40 AEAB Cc1ccccc1C[C@H]1CCNC1 40442970 JJELETAWVRDDPP-LLVKDONJSA-N 175.275 2.147 0 40 AEAB in-vitro Oc1cccc2ncsc12 45236747 KTOZFOSNJSZJTD-UHFFFAOYSA-N 151.190 2.002 0 40 AEAB in-vitro Cc1cc(NC(C)C)ncc1[C@@H](C)N 72223009 PTGMEGASUMBJIF-SECBINFHSA-N 193.294 2.230 0 40 AEAB CSc1ccc(F)c(F)c1C=O 90413640 OIDNBGLLNBBUEP-UHFFFAOYSA-N 188.198 2.499 0 40 AEAB CC(=O)OC1=C[C@H]2C[C@@H]1[C@@H]1CC=C[C@@H]21 95863193 NCAKJDRPFIITTK-LMLFDSFASA-N 190.242 2.275 0 40 AEAB O[C@H](Cc1ccccc1)c1ccncc1 5331714 LXDIZPZKXYHNNI-CYBMUJFWSA-N 199.253 2.358 0 40 AEAB CN[C@@H](C)Cc1ccccc1C 11596712 IXEBWNOSEOYATJ-JTQLQIEISA-N 163.264 2.145 0 40 AEAB in-vitro C[C@@H]1CNc2ccc(F)cc2C1 11987296 GJXCOGKUTDSRAG-ZETCQYMHSA-N 165.211 2.430 0 40 AEAB Cc1cc(F)cc2[nH]ncc12 14984651 PSCCMBDKQNEINU-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB C[C@@H]1C[C@@H](NCCCO)CC(C)(C)C1 20188326 ZZUCXKPIAATZSQ-GHMZBOCLSA-N 199.338 2.173 0 40 AEAB O=C1CC[C@H](c2ccccc2)CO1 34104287 BRYIUUALAMTDIM-JTQLQIEISA-N 176.215 2.107 0 40 AEAB CCOc1c(C)cc(C)cc1C(=O)O 36199338 JKUIFTNWFPHFAX-UHFFFAOYSA-N 194.230 2.400 0 40 AEAB Cc1cc(Cl)c(C(=O)O)cc1O 45328587 IRZZOGNDMVHPOS-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB in-vitro CC(=O)N1CCC[C@@H]1c1ccsc1 70226874 TUMQMGTUFNRFJY-SNVBAGLBSA-N 195.287 2.432 0 40 AEAB C[C@H]1CCNC[C@H]1c1ccccc1 83823780 UIDLQAWMPWRZCF-CMPLNLGQSA-N 175.275 2.400 0 40 AEAB Nc1ccc2c(cnn2C(F)F)c1 84459504 QJXBGEXVNVGQTE-UHFFFAOYSA-N 183.161 2.014 0 40 AEAB CC(C)(CN)CC1CCC1 98214103 ITIMXMRRSJOWAE-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB CCO[P@@H](=O)CC(C)C 114447012 QFHLYCIKQUJPEN-UHFFFAOYSA-N 150.158 2.154 0 40 AEAB CC(C)(C)N1N=C[C@H]2C=CCC[C@@H]21 252484160 FQCSCKXXMITUBH-ZJUUUORDSA-N 178.279 2.421 0 40 AEAB C[C@H]1Cc2ccccc2CN1C 1667096 OSHNQAZTSFMABP-VIFPVBQESA-N 161.248 2.063 0 40 AEAB COc1c[nH]c2ccccc12 12957986 CKDZUORTXOCQNI-UHFFFAOYSA-N 147.177 2.177 0 40 AEAB CCC[C@H](C)NN[C@@H](C)CCC 19167444 SAWUZIDHLBHWDT-UWVGGRQHSA-N 172.316 2.458 0 40 AEAB NCc1c[nH]c2cc(Cl)ccc12 20269176 NQOGRCNBNZOBAV-UHFFFAOYSA-N 180.638 2.280 0 40 AEAB c1ccc(CNc2nccs2)nc1 20566414 VSEIGLQZSAJZBJ-UHFFFAOYSA-N 191.259 2.150 0 40 AEAB Cc1cccc2ccn(C)c12 32188811 DQQBLGJGQJEAAQ-UHFFFAOYSA-N 145.205 2.487 0 40 AEAB Nc1ccc(F)cc1CN1CCCC1 35308360 OTKNIWUFVLBRDV-UHFFFAOYSA-N 194.253 2.004 0 40 AEAB Cc1ccc(N2CCC(=O)C2)cc1C 37240006 HTFLNIRHOZIGRF-UHFFFAOYSA-N 189.258 2.083 0 40 AEAB Fc1cccc(Cl)c1CC1CNC1 49812083 VUTCBOLQNNESMH-UHFFFAOYSA-N 199.656 2.241 0 40 AEAB in-vitro CC(C)(N)Cc1ccc(F)cc1F 50885607 ZAWIHARPILBRQM-UHFFFAOYSA-N 185.217 2.245 0 40 AEAB CCCCCNCC1CCOCC1 52171718 FXLGQTNSANAYOV-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB F/C=C(/F)C(F)(F)F 63148507 DMUPYMORYHFFCT-OWOJBTEDSA-N 132.031 2.329 0 40 AEAB C[C@@H]1CCC[C@@H](N)C1(C)C 79554171 RGBPUTXZYPQFKM-HTQZYQBOSA-N 141.258 2.160 0 40 AEAB C=CC(=O)N[C@H]1CCC[C@H](CC)C1 82848301 IXDCQHMHKNLNOK-UWVGGRQHSA-N 181.279 2.257 0 40 AEAB O=C(O)[C@]12CCCC[C@@H](CCC1)C2=O 101036845 KBCVEEISAMARTH-GZMMTYOYSA-N 196.246 2.001 0 40 AEAB CN1[C@H]2CC[C@H]1CC(n1cccc1)C2 102978529 JLKRZBJGSNPXQG-QWRGUYRKSA-N 190.290 2.286 0 40 AEAB CCCSc1ccc(N)c(N)c1 2576816 YXXYBJDTATZCOJ-UHFFFAOYSA-N 182.292 2.353 0 40 AEAB in-vitro O=c1[nH]c2cc3ccccc3cc2o1 3897648 JDUCEMZGKRKKOW-UHFFFAOYSA-N 185.182 2.274 0 40 AEAB Fc1cccc2[nH]nc(Cl)c12 14985898 JLJQBQRJMZSFQZ-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro O=Cc1ccnc2[nH]cc(Cl)c12 19046137 ACESLXZSSPOILO-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro c1cncc(CNc2ccncc2)c1 19996967 VPXKMWXEJMXJII-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB in-vitro C[C@@H](N)[C@H]1C[C@@H]1c1ccc(F)cc1F 20594528 PYWFRYSSAZWFMH-BDODKLCJSA-N 197.228 2.416 0 40 AEAB CC[C@H](O)c1ccc(OC)cc1OC 33822593 ZYLSKDHGILYGGF-JTQLQIEISA-N 196.246 2.147 0 40 AEAB CC[C@H](O)c1ccccc1C 33822829 BYEMOPAVGULHAT-JTQLQIEISA-N 150.221 2.438 0 40 AEAB COc1ccccc1-c1csnn1 33836277 MHCLTNOIEMSMPG-UHFFFAOYSA-N 192.243 2.214 0 40 AEAB Cc1ccc2c(c1C)C(=O)CCO2 68576703 XHHYWVTVTKSSSE-UHFFFAOYSA-N 176.215 2.269 0 40 AEAB in-vitro Fc1ccc(F)c(Cn2ccnc2)c1 70162749 SIKCAZFSUIKQAA-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB CC(C)(O)CCC(F)(F)F 70916891 CDAWNBYHTARKTE-UHFFFAOYSA-N 156.147 2.100 0 40 AEAB in-vitro CCNC(=O)N(C)[C@@H](C)C(C)(C)C 71805125 LPXHNQIEMGLNCG-QMMMGPOBSA-N 186.299 2.082 0 40 AEAB C=Cc1cnc(OC)cc1C 72222989 MKOVKUQQHFKTFP-UHFFFAOYSA-N 149.193 2.042 0 40 AEAB CC(=O)[C@H](C)C(=O)c1ccc(F)cc1 77278650 AFQIVNXEPBPZJZ-ZETCQYMHSA-N 194.205 2.234 0 40 AEAB Cc1occc1CNCC1CCC1 85396551 JYNZNQLMFIQCED-UHFFFAOYSA-N 179.263 2.478 0 40 AEAB Cc1[nH]c(C(C)C)c2c(O)ncnc12 256049558 AKXMBZBXFTYURV-UHFFFAOYSA-N 191.234 2.095 0 40 AEAB CCn1ncc2c1[C@H]1CC[C@H]2C1 575424496 LTDDODIFGZRYPY-YUMQZZPRSA-N 162.236 2.268 0 40 AEAB Cc1cccc(F)c1-c1cc(N)on1 1535702271 BERYZCLAVGOBPU-UHFFFAOYSA-N 192.193 2.371 0 40 AEAB Cc1ccc(-c2cc(O)n[nH]2)c(C)c1 36300 OODUMHPKISUOEG-UHFFFAOYSA-N 188.230 2.399 0 40 AEAB CN(C)C(=O)OC1CCCCC1 1653109 MSLVDDNWZVDSHU-UHFFFAOYSA-N 171.240 2.017 0 40 AEAB C[C@@H]1CO[C@@](C)(c2ccccc2)O1 1693652 CIHKNVXTQCYONS-MWLCHTKSSA-N 178.231 2.295 0 40 AEAB COC(=O)[C@H]1C[C@]23CCC[C@]12CC3 1724963 GNGRRAWFNMELKJ-IEBDPFPHSA-N 180.247 2.130 0 40 AEAB CCC[C@H](C)C[C@@H](C)O 5841334 GUHWHNUGIGOSCN-JGVFFNPUSA-N 130.231 2.194 0 40 AEAB endogenous,in-man Cc1cc(Cl)sn1 15042084 XWGRBRWIOZDBMN-UHFFFAOYSA-N 133.603 2.105 0 40 AEAB Cc1ccc(-c2cc(O)on2)cc1 32220225 SHOIOSMHDCMLIJ-UHFFFAOYSA-N 175.187 2.356 0 40 AEAB c1ccc(Cc2ccco2)nc1 34088205 CWQZMVGMWNZGPX-UHFFFAOYSA-N 159.188 2.265 0 40 AEAB CCOCCN[C@H](C)c1cccs1 35141791 JDGOGDJQHVSFEI-SECBINFHSA-N 199.319 2.435 0 40 AEAB C[C@H](CCc1cccc(F)c1)C(=O)O 71790296 ILSDTZATDNBILC-MRVPVSSYSA-N 196.221 2.479 0 40 AEAB in-vitro CCNc1nc(C)c(C(C)=O)s1 75824909 WDQSJXGTBWEXCK-UHFFFAOYSA-N 184.264 2.086 0 40 AEAB c1ccc2c(c1)cc1n2CCCN1 82399979 LTTZCFVATZIRBL-UHFFFAOYSA-N 172.231 2.457 0 40 AEAB in-vitro Clc1cc(Cl)n2ncnc2c1 888084648 RIEQOYPBMKFGPN-UHFFFAOYSA-N 188.017 2.036 0 40 AEAB COc1ccc(CC[C@H](C)O)cc1 1599419 UOACSUDCGMMDFW-VIFPVBQESA-N 180.247 2.009 0 40 AEAB CCCCCCOCCC(=O)OC 1698690 JKGNYUOLVIUBHL-UHFFFAOYSA-N 188.267 2.146 0 40 AEAB O=C1C[C@@H]2CCC[C@@H](C1)C2 1714490 ANFLIDKLELMAAQ-HTQZYQBOSA-N 138.210 2.156 0 40 AEAB CC1(C)[C@@H]2CC[C@]13CC(=O)O[C@@H]3C2 1718615 FJRJQACZNTVQCN-SOCHQFKDSA-N 180.247 2.128 0 40 AEAB c1ccc(CNc2ccccn2)nc1 5338746 YPBOTAVQNGSFQS-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB CCOC(=O)c1ccc(F)cc1OC 15446157 UIBOSKHTUACCEL-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccccc1 20594630 VDXNKYRHOGJFPI-DVVUODLYSA-N 161.248 2.137 0 40 AEAB Cc1ccc(C[C@@H](O)C2CC2)cc1 32006929 OBGVNAJPYDPQPG-GFCCVEGCSA-N 176.259 2.308 0 40 AEAB in-vitro O=C(O)c1c(F)ccc2[nH]ccc12 38218621 WAEMHSZWSHYBDH-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB in-vitro O=C(O)C1(CC2CC2)CCC1 39066352 LPBPYHPNUCDBEV-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB Cc1ccc([C@H](C)C(=O)O)s1 41062092 PYNXIAVBRFOPJD-LURJTMIESA-N 170.233 2.245 0 40 AEAB in-vitro NC[C@H](Cc1ccccc1)C1CC1 41199274 VHPKDXJFGDKQKV-LBPRGKRZSA-N 175.275 2.214 0 40 AEAB CNC[C@@H]1C[C@@H]1c1cccc(OC)c1 54588647 QKLHEZFAYYRVSO-CMPLNLGQSA-N 191.274 2.018 0 40 AEAB O=Cc1nc(-c2ccccn2)cs1 59675656 AIWWZCLZWAVWKW-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB Clc1cccc([C@H]2CCN2)c1 78678127 UZXPZLUVQZPMRK-SECBINFHSA-N 167.639 2.374 0 40 AEAB CCNCc1cccc(OCCF)c1 87774259 QULXOEGTXUPVLW-UHFFFAOYSA-N 197.253 2.144 0 40 AEAB CC(=O)N[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100708640 PNZAEYAVGJMPAY-NHCYSSNCSA-N 195.306 2.337 0 40 AEAB NNc1cc(Cl)c2ccccc2n1 104567856 VJRPCDJMZKQFTR-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB CC(C)=C[C@H]1[C@H](C(=O)O)C1(C)C 402762 XLOPRKKSAJMMEW-JGVFFNPUSA-N 168.236 2.309 0 40 AEAB biogenic,in-vitro Cc1cccc(NCc2ccccn2)n1 1585272 BZTLJNLLULHSPF-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB C[C@@H](CN(C)C)C(=O)c1cccs1 1675332 BPSKXKLXZOORBQ-QMMMGPOBSA-N 197.303 2.129 0 40 AEAB O=C(O)[C@H]1C[C@H]2C=CC[C@H](C2)C1 2575331 FFRDKUOKEIXXRA-YIZRAAEISA-N 166.220 2.063 0 40 AEAB c1coc(CSc2cnccn2)c1 2576100 VICVSKQFQDAHAD-UHFFFAOYSA-N 192.243 2.362 0 40 AEAB c1c2c(cc3c1CCCN3)NCCC2 3844919 RLEKWCMLTLOJNL-UHFFFAOYSA-N 188.274 2.403 0 40 AEAB c1ccc(-c2cnoc2)cc1 3845453 KEVAZWIBJQZOHC-UHFFFAOYSA-N 145.161 2.342 0 40 AEAB in-vitro C[C@H]1[C@@H](c2ccccc2)N1C 4775901 MKCZABZZOZOQTK-AZXCQMJXSA-N 147.221 2.062 0 40 AEAB Clc1cc2n[nH]nc2cc1Cl 4878159 HHEBHJLYNLALHM-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB in-vitro COC(=O)/C=C\C=C\c1ccco1 8648963 ZFFDTLBWKHZCIF-BUSGPAIPSA-N 178.187 2.022 0 40 AEAB Nc1cnccc1NCc1ccccc1 19755374 OGXHMKKZMOZRQL-UHFFFAOYSA-N 199.257 2.276 0 40 AEAB O=C(O)c1ccccc1OCC1CC1 20080315 NZFRVQDXLBTTLZ-UHFFFAOYSA-N 192.214 2.174 0 40 AEAB in-vitro CSc1cccc(N(C)C#N)c1 22012206 MSHIIKXFGRGEHA-UHFFFAOYSA-N 178.260 2.326 0 40 AEAB in-vitro Cc1cccc2c1C(=O)C[C@H](C)O2 32171262 YFUMQFDXKKRKME-QMMMGPOBSA-N 176.215 2.349 0 40 AEAB biogenic Cc1cc(N)ccc1OC(F)F 39475961 YDSABVFETOCXQR-UHFFFAOYSA-N 173.162 2.179 0 40 AEAB Clc1nc(C2CC2)nc2c1CCC2 42400195 LZKKMLZMVNHKSE-UHFFFAOYSA-N 194.665 2.496 0 40 AEAB in-vitro Cc1nc2c(F)cc(N)cc2s1 75398070 DRJJOSJOJYWBQG-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB Fc1cccc2c1NCC21CC1 82850704 UHRUFLKWQXZJJM-UHFFFAOYSA-N 163.195 2.283 0 40 AEAB Nc1cccc(OCCCF)c1 88023968 UTOVCXNGDNIDNI-UHFFFAOYSA-N 169.199 2.007 0 40 AEAB COc1cccc2c1OC=C(O)C2 100185418 HGUZBEVOHBMKAV-UHFFFAOYSA-N 178.187 2.030 0 40 AEAB O=C(O)[C@@]12CCC[C@H]1[C@H]1CC[C@H]2C1 100485776 BPPVMMLQNBPNBD-FTYOSLGDSA-N 180.247 2.287 0 40 AEAB in-vitro C=Cc1ccc(F)c(C)n1 209764154 MIGDTMPPWKUKEV-UHFFFAOYSA-N 137.157 2.172 0 40 AEAB CN(C)c1nc(=S)ss1 1036037 IDRNGWAVAQNFSE-UHFFFAOYSA-N 178.307 2.000 0 40 AEAB Nc1cc2c3c(cccc3c1O)CC2 1628347 QPDGTECWOLXBBB-UHFFFAOYSA-N 185.226 2.226 0 40 AEAB CCC(CC)(CC)C(=O)O 4353103 GHXNRYVDXNZXID-UHFFFAOYSA-N 144.214 2.287 0 40 AEAB Nc1ccc(OCC2CC2)c(F)c1 12398088 VPVCNCVXXUJMLC-UHFFFAOYSA-N 181.210 2.197 0 40 AEAB Fc1ccc2[nH]nc(Cl)c2c1 14983570 QCTONHPGUDYART-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CCC(=O)[C@@H]1C[C@@H](CC)CCC1=O 43651529 XNIXPHMLRMACEJ-IUCAKERBSA-N 182.263 2.361 0 40 AEAB CCc1c(C)cccc1C(=O)O 44135166 STIPCWMMZXLLNI-UHFFFAOYSA-N 164.204 2.256 0 40 AEAB Fc1ccc2c(c1)NCC21CC1 82850700 NWQXJTWLHFVPRJ-UHFFFAOYSA-N 163.195 2.283 0 40 AEAB CC[C@@](C)(O)c1cc(F)ccc1OC 95739043 UCEDWUDJGRHMJX-LLVKDONJSA-N 198.237 2.452 0 40 AEAB NCCc1ccc(OC2CCC2)cc1 107135142 XBNJMWLAUJBFAZ-UHFFFAOYSA-N 191.274 2.119 0 40 AEAB NCCC12CC(C(F)(F)F)(C1)C2 953075731 MCUAAQKLMBYFTP-UHFFFAOYSA-N 179.185 2.068 0 40 AEAB NC[C@H]1CC[C@@H](OC(F)(F)F)CC1 953076385 YZSHRPNTMCGVOP-KNVOCYPGSA-N 197.200 2.040 0 40 AEAB CC(=Cc1ccc(F)cc1)C(=O)O 1857776706 AQQMERSMRLTKCK-UHFFFAOYSA-N 180.178 2.314 0 40 AEAB c1ccc(-c2cc[nH]c2)nc1 336755 ATBQNMCKZCSBEC-UHFFFAOYSA-N 144.177 2.077 0 40 AEAB in-vitro CCCCSCCCCO 1640793 JDJGCJOQZVATQU-UHFFFAOYSA-N 162.298 2.292 0 40 AEAB CC(=O)CC(=O)OC1CCC(C)CC1 1684777 VQISRCWWHKSFQD-UHFFFAOYSA-N 198.262 2.087 0 40 AEAB CNC(=O)[C@H](C)c1ccccc1Cl 4105682 QTPQQZQFIAUFCH-SSDOTTSWSA-N 197.665 2.190 0 40 AEAB CC[C@H](C)NC(=O)c1ccccc1F 5468641 QGBQWLSCSBDGOA-QMMMGPOBSA-N 195.237 2.354 0 40 AEAB CNC[C@@H](C)c1ccccc1OC 6491821 UEFYTJOXDDAYAC-SECBINFHSA-N 179.263 2.018 0 40 AEAB C/C=C\c1ccc(O)cc1 13526620 UMFCIIBZHQXRCJ-IHWYPQMZSA-N 134.178 2.425 0 40 AEAB endogenous,in-man C1CC[C@H]2CCNC[C@@H]2CC1 21376713 VDDWAXBJERNDGR-UWVGGRQHSA-N 153.269 2.176 0 40 AEAB CC(C)O[C@H](CO)c1ccccc1 38916369 FTWWTXHODUZHTI-LLVKDONJSA-N 180.247 2.145 0 40 AEAB COc1ccc([C@H]2CN[C@H](C)C2)cc1 68576668 QVGZCXWSVLIGDZ-MWLCHTKSSA-N 191.274 2.161 0 40 AEAB in-vitro CCCn1c(C)cc(CO)c1C 161236353 REZGXOKIXVGWCV-UHFFFAOYSA-N 167.252 2.007 0 40 AEAB CC[C@@H](C)OCC(F)F 225864433 VABOZRZCYFUDHO-RXMQYKEDSA-N 138.157 2.067 0 40 AEAB Cc1cc(O)cc2oc(=O)cc(C)c12 72761 NDDCAILIRQIWLR-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB CCCOC(=O)c1ccccc1C=O 1689235 JOOCKHMUTNPMHT-UHFFFAOYSA-N 192.214 2.066 0 40 AEAB CCCCC(=O)Nc1nccs1 2489527 JYXKOUCYGWQBTC-UHFFFAOYSA-N 184.264 2.272 0 40 AEAB COc1ccccc1[C@@H]1CCCNC1 2577397 AFHWNVZETLZAGN-SNVBAGLBSA-N 191.274 2.162 0 40 AEAB Cc1cc(N)c2ncccc2c1C 5159929 PCFUCAPVUDEZAR-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB Cc1ccc(C(=O)N=S(C)C)cc1 11536024 ASWGKHVVZVWQKT-UHFFFAOYSA-N 195.287 2.197 0 40 AEAB Fc1cccc(NC[C@@H]2CCOC2)c1 19920921 FWBDNCSMPCSCKD-VIFPVBQESA-N 195.237 2.274 0 40 AEAB CC(C)CNc1cccc(C(=O)O)c1 20284829 NIPXJBKVFPEHNL-UHFFFAOYSA-N 193.246 2.453 0 40 AEAB Cc1ccc2nc(Cl)nc(N)c2c1 26899485 WKXOWYNLARHKKF-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB CC(C)(C)Oc1ccc(CCN)cc1 33424964 GPKNHRSSJDAUGA-UHFFFAOYSA-N 193.290 2.365 0 40 AEAB O=C(O)[C@@H]1[C@H]2CCCCC=C[C@@H]21 33849094 IVLLSPWXSARWTH-CIUDSAMLSA-N 166.220 2.063 0 40 AEAB C=CC(=O)Nc1cc(C(C)(C)C)no1 36825359 XKXHBNPKDITVHU-UHFFFAOYSA-N 194.234 2.097 0 40 AEAB Clc1ccccc1[C@H]1CCN1 44257408 YJPLFSNTLPJFGS-SECBINFHSA-N 167.639 2.374 0 40 AEAB NCc1cc(F)c(F)c(Cl)c1 71654875 UIPPQUMJLKNZIK-UHFFFAOYSA-N 177.581 2.077 0 40 AEAB C[C@@H](O)c1nc2ccc(F)cc2s1 75852912 KMABBBXOJRAOKB-RXMQYKEDSA-N 197.234 2.489 0 40 AEAB CSc1cc(C(=O)O)ccc1F 83823266 LTEUSKDAVFRTPG-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB in-vitro Cc1noc2ccc(F)cc12 85221619 DEXSFBLLWZSENJ-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB CC(=O)c1cncc(C2CC2)c1 91356119 LQOWFPZJEOHITB-UHFFFAOYSA-N 161.204 2.162 0 40 AEAB Cc1ccc(F)c([C@@H](C)N)c1F 95668977 BQMQHQLWIVKOLZ-ZCFIWIBFSA-N 171.190 2.293 0 40 AEAB COc1cc([C@@H](C)O)cc(F)c1F 95729043 UWLUXYSJFGYCQU-RXMQYKEDSA-N 188.173 2.027 0 40 AEAB c1cc(CN2CCCC2)n(C2CC2)c1 225309079 IFWGTSTWRFSGIQ-UHFFFAOYSA-N 190.290 2.419 0 40 AEAB FC(F)(F)CCCNC1CSC1 308092400 UZXZRCRINJGVHC-UHFFFAOYSA-N 199.241 2.034 0 40 AEAB CN(C)C(=O)CCCC1CC=CC1 953088416 RYUNAIJITLBTJX-UHFFFAOYSA-N 181.279 2.211 0 40 AEAB CCc1ccccc1C(C)=O 2038866 VLILFBZIVHDKIJ-UHFFFAOYSA-N 148.205 2.452 0 40 AEAB CCCCN(C)c1ncc(C=O)s1 6592300 TVODAKRZHAPYHR-UHFFFAOYSA-N 198.291 2.192 0 40 AEAB CC(C)[C@@H](N)Cc1ccc(F)cc1 32007556 SVBWBZKWTWNCMI-NSHDSACASA-N 181.254 2.352 0 40 AEAB in-vitro CC[C@H](O)c1ccc(C)o1 34320097 QJZOGCHVKZBUBM-ZETCQYMHSA-N 140.182 2.031 0 40 AEAB COc1ccc(-c2ccccc2)nn1 35570388 NZEKNUOVEYRUFB-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB Fc1ccnc(-c2cc(F)ccn2)c1 35653908 MKQUGHDXOCXHMY-UHFFFAOYSA-N 192.168 2.422 0 40 AEAB C[C@@]1(CO)C[C@H]1c1ccccc1 39074300 YJTZNEKUPCCLIO-QWRGUYRKSA-N 162.232 2.173 0 40 AEAB Cc1oc(-c2cccs2)nc1CN 41206695 ROOOHWPUKORCIS-UHFFFAOYSA-N 194.259 2.170 0 40 AEAB CN(C(=O)C1CCC1)C1CCCC1 58290900 PWMCTTVQEROMJO-UHFFFAOYSA-N 181.279 2.188 0 40 AEAB Cc1ccc2c(c1)OC[C@H](C)N2 83823470 BFTIVVVZXIHRHZ-QMMMGPOBSA-N 163.220 2.188 0 40 AEAB C[C@H]1CCC[C@H](C)C1CN 85656934 AGZXAVWILUZMEB-YUMQZZPRSA-N 141.258 2.017 0 40 AEAB CCCCOc1cc(F)cc(CO)c1 95739736 PEIDZXJVLQMYHS-UHFFFAOYSA-N 198.237 2.497 0 40 AEAB CN(C)c1ccc(C(=O)C(F)F)cc1 95916784 YZOUDAPTBWZCKR-UHFFFAOYSA-N 199.200 2.200 0 40 AEAB Nc1ccncc1CCc1ccccc1 1684051 KJHJUZMABIVSMQ-UHFFFAOYSA-N 198.269 2.449 0 40 AEAB CCCC[C@@H](N)[C@@H](O)c1ccccc1 1706271 AHXZVAIUUQKGJE-NEPJUHHUSA-N 193.290 2.238 0 40 AEAB CSCc1cccc(C(=O)O)c1 4206409 OSXILDVPLLSASE-UHFFFAOYSA-N 182.244 2.248 0 40 AEAB in-vitro CCCC[C@@]1(O)C[C@@H](C)N(C)C[C@@H]1C 4611545 PPZFTLDTFSBLGL-QJPTWQEYSA-N 199.338 2.268 0 40 AEAB CC[C@@H](C)/C=C/C(C)(C)O 5240241 ODLPOOUSPUQLKI-HYDMIIDASA-N 142.242 2.360 0 40 AEAB CC(C)C(=O)[C@@H](C)c1ccccn1 13208929 DUZWTMFSROVUBR-VIFPVBQESA-N 177.247 2.410 0 40 AEAB C1CCC(OC[C@@H]2CCCNC2)CC1 19486430 KOJMRNSDZZBPQS-LLVKDONJSA-N 197.322 2.335 0 40 AEAB CCOC(=O)C1(Cl)CCCCC1 20160411 ZVGBGCMJIHETSI-UHFFFAOYSA-N 190.670 2.491 0 40 AEAB Cc1ccnc(NCc2ccccc2)n1 22126822 CZMJRTJCTRBBQN-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CCc1cccc2c(N)ccnc12 32099445 GUFXJONLMHAAEL-UHFFFAOYSA-N 172.231 2.379 0 40 AEAB C=CC(=O)N[C@H](C)c1ccccc1 34334235 RBVOJZBQNQTPRA-SECBINFHSA-N 175.231 2.050 0 40 AEAB CCOCCNCc1ccc(C)cc1 35098277 KAYSROMZQHKGBN-UHFFFAOYSA-N 193.290 2.121 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2N)cc1C 37381692 KNIOVMIFMGBHCG-MNOVXSKESA-N 161.248 2.118 0 40 AEAB CCN[C@@H](c1cccnc1)C(C)C 37467561 HRQKFYCBEGUAMO-LLVKDONJSA-N 178.279 2.388 0 40 AEAB in-vitro CCCN[C@H]1CCc2ncsc2C1 60206461 NHAJAABVIJADQA-QMMMGPOBSA-N 196.319 2.000 0 40 AEAB C[C@H]1CCC(C)(C)CNC1 77293149 IYYQARJZXVQRAB-QMMMGPOBSA-N 141.258 2.032 0 40 AEAB in-vitro Clc1ccccc1[C@]12CNC[C@@H]1C2 101804228 JADNXVNMVPSASU-GZMMTYOYSA-N 193.677 2.201 0 40 AEAB in-vitro OCc1ccc2c(O)cccc2c1 108368645 SRUQAVCJWMKRQG-UHFFFAOYSA-N 174.199 2.038 0 40 AEAB OCCOCCCCc1ccccc1 140774903 UELAMRJSOTWDOS-UHFFFAOYSA-N 194.274 2.018 0 40 AEAB Cc1cccc(OCC2CC2)n1 202621420 XXOAJXSDDMEETN-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB CCCO[C@H]1CN[C@H](CC(C)C)C1 217852769 OAIGCCXYCSJLSO-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB COC(=O)[C@H]1[C@H]2CC[C@@]1(C)C2(C)C 218260450 SKDVBEBVCJVCLK-SOCHQFKDSA-N 182.263 2.232 0 40 AEAB CSc1cc(F)cc(C=O)c1 235082820 RKVCGWLGLBNPSI-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB CC(C)c1cc(N)c2cnccc2n1 252510326 ZHLUTBBMJZKSHQ-UHFFFAOYSA-N 187.246 2.335 0 40 AEAB CCC(C)(C)C(=O)Nc1cccnc1 5501366 AORGWISEAHRPEG-UHFFFAOYSA-N 192.262 2.456 0 40 AEAB CC(C)OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 16575496 BNXQSAVKKDIKRX-KXUCPTDWSA-N 180.247 2.150 0 40 AEAB CCOc1ccccc1[C@H](C)NC 21965315 KBLKFEOMDOIWOH-VIFPVBQESA-N 179.263 2.366 0 40 AEAB CCCOc1ccc(C)cc1C(=O)O 31892986 AGFPDQMSANRAMF-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB CC[C@H]1CCCCN1C[C@@H]1CCCN1 37083510 FCJGOADSNIRJKH-RYUDHWBXSA-N 196.338 2.003 0 40 AEAB CSc1cccc(F)c1O 38949089 STCGISDXTCOTRG-UHFFFAOYSA-N 158.197 2.253 0 40 AEAB CC(=O)N1C[C@@H](C)Cc2ccccc21 39126483 VSGZAZYXPQOPLI-VIFPVBQESA-N 189.258 2.232 0 40 AEAB C[C@H](CN)c1ccccc1Cl 39474700 SBSAWWPYDYYBSA-SSDOTTSWSA-N 169.655 2.402 0 40 AEAB CCCCCCNCc1cncnc1 54767116 SEFAYUXCCKGJPV-UHFFFAOYSA-N 193.294 2.147 0 40 AEAB CN[C@@H](C)/C=C/c1ccccc1OC 70453111 CAYQFCGJQPNWJN-DDXVTDLHSA-N 191.274 2.316 0 40 AEAB Cc1cc([C@@H](C)O)c[nH]c1=S 72222739 JAHXTXPVGIOYID-ZCFIWIBFSA-N 169.249 2.106 0 40 AEAB Cc1cc(Cl)ncc1[C@H](C)O 72225884 XXIOXQZJAWDIBV-LURJTMIESA-N 171.627 2.097 0 40 AEAB Nc1cccc2nc(C(F)F)[nH]c12 82539461 SSQQCXRTSAGQLB-UHFFFAOYSA-N 183.161 2.083 0 40 AEAB O=C(CF)Cc1ccc(Cl)cc1 242464067 DUOXESINICRSFL-UHFFFAOYSA-N 186.613 2.421 0 40 AEAB Nc1c(C2CC2)cc(C2CC2)nc1O 256051258 ILAQEVJKLWNGAH-UHFFFAOYSA-N 190.246 2.124 0 40 AEAB CCCOc1ccc(N)cc1OC 1847085 PBSDUCLSAXJGLA-UHFFFAOYSA-N 181.235 2.066 0 40 AEAB CCC[C@@H](NC1CCCCC1)C(=O)O 8730678 LEEZSVGKJNHAFN-SNVBAGLBSA-N 199.294 2.162 0 40 AEAB Cc1ccc([C@H](C)C(=O)O)c(C)c1 36156332 LVVAPTNDJWXUDI-VIFPVBQESA-N 178.231 2.492 0 40 AEAB CCO/C=C/C(=O)c1ccccc1 39203103 PNIHBSLRGRTUAP-CMDGGOBGSA-N 176.215 2.420 0 40 AEAB Cc1ccccc1[C@@H](C)CCN 41167802 GBAIUPFZFWEWHR-JTQLQIEISA-N 163.264 2.447 0 40 AEAB Cc1ccc(O[C@H](C)CO)cc1C 41201387 SHWRVMFAFWFZKK-SNVBAGLBSA-N 180.247 2.063 0 40 AEAB Cc1nccn1Cc1ccccc1F 41204960 ARVURGWKGMCYKA-UHFFFAOYSA-N 190.221 2.379 0 40 AEAB CCC[C@@H]1NCCC[C@H]1C 58836624 YWONHAVCGANMBH-BDAKNGLRSA-N 141.258 2.175 0 40 AEAB in-vitro Cc1nc(C(C)C)ccc1C=O 82480669 PNJBKBBLEKRTQB-UHFFFAOYSA-N 163.220 2.326 0 40 AEAB O=Cc1cnc2cc(F)c(F)cc2c1 219502128 AEJUXMIUYWGAAZ-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1[C@H](C)N 245229161 PENZOSOLHRPJDU-WCQGTBRESA-N 175.275 2.446 0 40 AEAB CC(=O)OC1CCC(C)CC1 1684249 VJBFCCCTSQEGMH-UHFFFAOYSA-N 156.225 2.128 0 40 AEAB Cc1nc2c(ccc3[nH]c(C)nc32)[nH]1 4629511 UHKNZJPNBHKIMP-UHFFFAOYSA-N 186.218 2.056 0 40 AEAB CCCCOc1ccc(OC)cc1N 22211417 YNGOMJFBCQFZAQ-UHFFFAOYSA-N 195.262 2.456 0 40 AEAB in-vitro C[C@@H](O)Cc1ccc(Cl)cc1 32006602 NIMKQJOVJKIOPX-SSDOTTSWSA-N 170.639 2.263 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)O 34702396 WSUFSQLWBIDXMO-JLLWLGSASA-N 176.259 2.479 0 40 AEAB C[C@H](C(=O)O)c1cc(F)ccc1F 36156490 UAZZQZBWOSBFOW-YFKPBYRVSA-N 186.157 2.153 0 40 AEAB C[C@@H](/C=C/c1ccccc1)C(=O)O 39074581 WMNSNYYTGUANTL-FLOXNTQESA-N 176.215 2.421 0 40 AEAB O=[N+]([O-])/C=C/c1ccc(F)cc1F 42905152 CLHDUGLTLZYKRB-ONEGZZNKSA-N 185.129 2.212 0 40 AEAB in-vitro CC(=O)CCc1ccc(F)c(F)c1 57218467 ASSREUIIQDCZED-UHFFFAOYSA-N 184.185 2.486 0 40 AEAB in-vitro O=C(O)[C@H]1CCc2cc(Cl)ccc21 57490112 GIXZPVPZNKQOQV-VIFPVBQESA-N 196.633 2.454 0 40 AEAB in-vitro O=Cc1c(Cl)[nH]c2ncccc12 66346062 NUKYREQEVDCDRS-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB Cc1cc(N)c(N)c(Cl)c1Cl 70461519 ZRTBFMNWDJJPNG-UHFFFAOYSA-N 191.061 2.466 0 40 AEAB CCc1cc(N)cc2sc(N)nc12 226314773 DXXQJAVKPQUMNW-UHFFFAOYSA-N 193.275 2.023 0 40 AEAB C[C@@H]1Cc2c(O)ccc(Cl)c2O1 616567683 PKKINIAZCHVSLH-RXMQYKEDSA-N 184.622 2.369 0 40 AEAB CC1=CC[C@H](C2OCCO2)[C@H](C)C1 238624 BXFGKPXLIYETAH-ZJUUUORDSA-N 182.263 2.352 0 40 AEAB CCCC[C@H](N)[C@@H](O)c1ccccc1 1706270 AHXZVAIUUQKGJE-RYUDHWBXSA-N 193.290 2.238 0 40 AEAB S=C1SC(=S)C(=S)S1 2382900 JUQVDMLKRDJLKQ-UHFFFAOYSA-N 196.368 2.406 0 40 AEAB C[C@@H]1CCCN(C(=O)C(C)(C)C)C1 5528009 XZEROKBYBIJQBT-SECBINFHSA-N 183.295 2.291 0 40 AEAB COc1ccc(/C=C(\C)CO)cc1 16970694 KYXORSQDCSEJGP-VQHVLOKHSA-N 178.231 2.091 0 40 AEAB Nc1c[nH]c2c(Cl)cccc12 19772509 PNOPGPGEJQTQGD-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB Cc1ccc(-c2cc(N)on2)cc1F 20078698 HCITVOJHPPUQKK-UHFFFAOYSA-N 192.193 2.371 0 40 AEAB in-vitro Cc1cc2cc[nH]c2cc1C(=O)O 44185504 CROWWHBJJVXFRU-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB in-vitro O=C(C1CCCCC1)N1CCCC1 50100007 KDKGYXLLJLLXLN-UHFFFAOYSA-N 181.279 2.189 0 40 AEAB COc1ccc(C)cc1CC(C)(C)O 50705972 VSXBJHQKTCUXKX-UHFFFAOYSA-N 194.274 2.317 0 40 AEAB CCC(=O)Nc1c(C)cc(C)cc1N 70462803 KSOMHBFDYRJXRU-UHFFFAOYSA-N 192.262 2.234 0 40 AEAB CC[C@H](C)CC(C)(C)O 83503243 RTRZHEPXWQXCCI-ZETCQYMHSA-N 130.231 2.194 0 40 AEAB CC1CCN(CC2(O)CCCC2)CC1 83587739 UQFNDMUMJREFQX-UHFFFAOYSA-N 197.322 2.023 0 40 AEAB CCOc1cc(C)ccc1CC(=O)O 96295125 YLURJWUEDPUCGD-UHFFFAOYSA-N 194.230 2.021 0 40 AEAB Cc1cnc2cc(C)[nH]c2c1 96379119 LJNSPAJJBTXQEN-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB in-vitro CC1=CC[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3C)[C@H]12 251714976 JPUCFBUQBMPIGY-WGWHJZDNSA-N 178.275 2.216 0 40 AEAB NCC1=CC=C2CCCC[C@H]2C1 521824923 ZSXDPJFLCCKVCQ-NSHDSACASA-N 163.264 2.392 0 40 AEAB Cc1ccncc1NC(=O)C1CCC1 591239387 VQNGWZIYXGRSSE-UHFFFAOYSA-N 190.246 2.129 0 40 AEAB CSc1nc2cccnc2s1 79080 TVFORTZHGPWPAE-UHFFFAOYSA-N 182.273 2.413 0 40 AEAB CC(C)(CC(F)(F)F)C(=O)O 16158479 GCPLLNZGWOPZLF-UHFFFAOYSA-N 170.130 2.050 0 40 AEAB in-vitro CNCCCc1ccccc1C 19785234 BJUJXKPPOKQZSV-UHFFFAOYSA-N 163.264 2.147 0 40 AEAB CNc1cc(C)ccc1C 20056019 FLLXIDNFXBLBMT-UHFFFAOYSA-N 135.210 2.345 0 40 AEAB in-vitro O=C(O)CC[C@@H]1N=Cc2ccccc21 20506679 NSJYVKPNRKAYMU-JTQLQIEISA-N 189.214 2.025 0 40 AEAB CC(C)C(=O)NCC1CCCCC1 32666549 GIVBGUZGRBHPBR-UHFFFAOYSA-N 183.295 2.339 0 40 AEAB C[C@@H](NC(=O)c1ccsc1)C1CC1 32748169 WWNKMBKIJLEKBY-SSDOTTSWSA-N 195.287 2.276 0 40 AEAB CC1CCC(NC(=O)[C@@H]2C[C@H]2C)CC1 33029107 AEAQKGVDSZLKLM-VGRIYTJTSA-N 195.306 2.337 0 40 AEAB CCCCNc1cnn(CC)c1 35780301 NCAPLBUDZCRHRY-UHFFFAOYSA-N 167.256 2.115 0 40 AEAB COc1cccc(F)c1[C@@H]1CCCN1 40442593 URUJGNNLGRJZBR-VIFPVBQESA-N 195.237 2.259 0 40 AEAB CCOC(=O)c1cccc(C)c1F 47202851 WLYRVQPSKLRXRR-UHFFFAOYSA-N 182.194 2.311 0 40 AEAB C=COC(F)(F)C(F)(F)F 56958813 UVMBRRGVNABPCP-UHFFFAOYSA-N 162.057 2.302 0 40 AEAB Cc1cccc(-c2c[nH]cn2)c1 59356275 LJSOGDSGNLJAQX-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB O=C(c1nccs1)C1CCC1 95739871 HRQFTGAMHCMLNG-UHFFFAOYSA-N 167.233 2.126 0 40 AEAB COc1cccc2c1nc(Cl)n2C 95922667 FWANLBBVRAGPOC-UHFFFAOYSA-N 196.637 2.235 0 40 AEAB CCCCNCC1(COC)CCC1 96515651 DAFUPHGEALCHEF-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C 100472818 HRACNDLHPYGKSN-UHFFFAOYSA-N 183.271 2.421 0 40 AEAB CC(C)CC[C@@H](O)C(C)C 2016608 XZDMJRIWJSNEGC-SECBINFHSA-N 144.258 2.440 0 40 AEAB CC(=O)Oc1coc2ccccc12 2517079 XCBLZAJCKKRBED-UHFFFAOYSA-N 176.171 2.358 0 40 AEAB C[C@@H](O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C 2559067 DLLWYTGUPJUVGW-UTINFBMNSA-N 168.280 2.440 0 40 AEAB C[C@@H]1CCN[C@@H]1c1cccc(F)c1 3733792 IQQBNOLXXCPPQW-KCJUWKMLSA-N 179.238 2.496 0 40 AEAB in-vitro CCCCC[C@@H]1NC(C)(C)CO1 5496859 YCKKOUMMRBIREM-SECBINFHSA-N 171.284 2.291 0 40 AEAB C[C@@H](CN)Cc1ccccc1Cl 11975006 KBBKBWUBBFGUSL-MRVPVSSYSA-N 183.682 2.477 0 40 AEAB CCN[C@H]1CCCC[C@@H]1C 19479333 UCFBHIZLPWZXBO-IUCAKERBSA-N 141.258 2.175 0 40 AEAB in-vitro CCC[C@H](N)C(C)(C)C 34496804 JGIHOPRCMAKAIO-ZETCQYMHSA-N 129.247 2.160 0 40 AEAB O[C@@H]1CCC[C@@H]1Nc1cccc(F)c1 37689873 LUBDYIFNLGNYFQ-WDEREUQCSA-N 195.237 2.151 0 40 AEAB O=C(O)c1cnoc1-c1cccs1 39956282 ASSDHSCKHFBLII-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro NC[C@H]1C[C@@H]1c1cccc(Cl)c1 40956995 KCIZHIBGICXAIM-PSASIEDQSA-N 181.666 2.402 0 40 AEAB COc1ccc(CC(C)=O)c(Cl)c1 43502056 BOUFTQGHJLCNAJ-UHFFFAOYSA-N 198.649 2.480 0 40 AEAB CCc1ccc(C=O)cc1F 59574674 VWIXGSHCRPUMFL-UHFFFAOYSA-N 152.168 2.201 0 40 AEAB CCC(=O)N1CCc2sccc2C1 70225320 HGFMZFVGCCEQLQ-UHFFFAOYSA-N 195.287 2.043 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2CO)cc1 70452909 CWMCGMSXNIYQJJ-QWRGUYRKSA-N 162.232 2.091 0 40 AEAB Cc1ccccc1[C@H]1C[C@H]1CO 70453104 CVASUYDWRNVMAY-ONGXEEELSA-N 162.232 2.091 0 40 AEAB Cc1cc2ccc(O)cc2o1 71261203 ASUDREWVUSTLJP-UHFFFAOYSA-N 148.161 2.447 0 40 AEAB CCN1CCC[C@@H]1c1ccoc1 72221590 NWJFHBBCLCJSAI-SNVBAGLBSA-N 165.236 2.436 0 40 AEAB CCC(=O)c1ccc(NC)nc1C 72224096 ZVZWQLZPTCGELS-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB Oc1cc(F)cc(OC(F)F)c1 98096601 FUAPAEIUCUOWAV-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB in-vitro Clc1cccc2c1C[C@@H]1O[C@@H]21 100235008 FGNKVFCETNRQAB-IUCAKERBSA-N 166.607 2.336 0 40 AEAB CC1(C)/C(=C/C(=O)O)[C@@H]2CC[C@@H]1C2 100357029 XXBXCBIFNWCCMR-KCLFSUMYSA-N 180.247 2.454 0 40 AEAB CC(=O)OC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C 100645080 MICUVFFRQQCBES-QHTHRSRISA-N 194.274 2.232 0 40 AEAB CN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106220964 NWCJTLQAJMQXJP-KATARQTJSA-N 153.269 2.031 0 40 AEAB CCOc1nc(C)sc1C(C)=O 256054777 XSNHNUQOFSKKBJ-UHFFFAOYSA-N 185.248 2.053 0 40 AEAB CC(C)=CCN[C@H]1CSC1(C)C 306225070 DXBJRFOSQBCGGN-VIFPVBQESA-N 185.336 2.436 0 40 AEAB O=C1Nc2cc(F)c(F)cc2CO1 669375014 OUQHYBKOARTAHN-UHFFFAOYSA-N 185.129 2.027 0 40 AEAB Cln1cc2ccccc2n1 331522 RHXUWAXRJICVQX-UHFFFAOYSA-N 152.584 2.038 0 40 AEAB C[C@@H]1CCCC[C@H]1C(=O)N1CCCC1 1733484 IEEHWONKOQGQHW-GHMZBOCLSA-N 195.306 2.435 0 40 AEAB O=C(NC1CCCC1)[C@@H]1CC=CCC1 12894549 WGDFMVSVOGKGJH-SNVBAGLBSA-N 193.290 2.402 0 40 AEAB CC(=O)[C@H](C)CCc1ccccn1 15880090 JODIMRKXLIATKF-SECBINFHSA-N 177.247 2.239 0 40 AEAB NCCSCc1cccc(F)c1 19441115 BBQXJWALOWPPOB-UHFFFAOYSA-N 185.267 2.018 0 40 AEAB CN(C[C@H]1CCCN1)C1CCCCC1 20073146 KZPKUUYAVVQCJN-LLVKDONJSA-N 196.338 2.003 0 40 AEAB CCCN[C@@H](C)[C@@H](C)CC 20084296 XIGAQVHJQKWWCO-IUCAKERBSA-N 143.274 2.421 0 40 AEAB C[C@H](N)CCc1cccc(F)c1 28313704 CBTPZQTYRUCYFI-QMMMGPOBSA-N 167.227 2.106 0 40 AEAB in-vitro Cc1ccc(O)c(C(=O)C2CC2)c1 34101815 OOWXYSNUGDHGJZ-UHFFFAOYSA-N 176.215 2.293 0 40 AEAB NC[C@H]1Cc2cccc3cccc1c23 34135841 NWYAZKKOCBVCIC-LLVKDONJSA-N 183.254 2.438 0 40 AEAB CC[C@@H]1CCCC[C@@H]1C(=O)O 34214018 BYSURPXRUHUJMH-SFYZADRCSA-N 156.225 2.287 0 40 AEAB in-vitro CC1(C)CCOc2ccc(N)cc21 34245079 IEHSBENXKUTUSQ-UHFFFAOYSA-N 177.247 2.329 0 40 AEAB Nc1ncccc1Cc1ccccc1 34361418 OSTHFNZESSVNEZ-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB in-vitro Cc1ccccc1[C@@H]1C[C@H]1[C@@H](C)O 34702397 WSUFSQLWBIDXMO-USWWRNFRSA-N 176.259 2.479 0 40 AEAB Nc1ccc2ccccc2c1C(=O)O 39278276 CXOWHCCVISNMIX-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB CC(C)(CN)c1c(F)cccc1F 40447855 UEPVZYAFHJMXBL-UHFFFAOYSA-N 185.217 2.201 0 40 AEAB c1ccc2cc(OC3CNC3)ccc2c1 42770037 ZQXUEIDHHHQAEN-UHFFFAOYSA-N 199.253 2.190 0 40 AEAB CCOC(=O)c1c[nH]cc1C(F)F 95093010 LDZLDUKBPBJSRT-UHFFFAOYSA-N 189.161 2.129 0 40 AEAB COCCc1ccc(O)c(Cl)c1 96373608 GRXITKOCHGVOMH-UHFFFAOYSA-N 186.638 2.235 0 40 AEAB in-vitro CCCCOC[C@H](C)F 196048646 AQSHYTYXIDQRPZ-ZETCQYMHSA-N 134.194 2.161 0 40 AEAB Cc1cc(N)c(N)cc1C(F)(F)F 199782816 MGAWVLGFLJVJIK-UHFFFAOYSA-N 190.168 2.178 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1ccc(F)cc1F 242543360 JYBMGPAFOYLXTI-JUWDTYFHSA-N 198.212 2.449 0 40 AEAB C[C@H]1C[C@@H]1C(=O)NC1CCCCCC1 12884479 OUBJXQMRUAPSHZ-ONGXEEELSA-N 195.306 2.481 0 40 AEAB CC[C@@H]1CCCC[C@H]1OCC(=O)O 19519509 FHYDVIGWMAEWKW-RKDXNWHRSA-N 186.251 2.056 0 40 AEAB in-vitro C[C@H](NC(=O)c1ccsc1)C1CC1 32748170 WWNKMBKIJLEKBY-ZETCQYMHSA-N 195.287 2.276 0 40 AEAB CCC(=O)c1c(OC)cccc1OC 34383722 LKRFBILTXWYYQY-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB Cc1cc(N)c(Cl)nc1Cl 39193794 OWYDPZWYAJXJAP-UHFFFAOYSA-N 177.034 2.279 0 40 AEAB Cc1cc(C)n(-c2ccc(O)cc2)n1 39373515 JZZQDUBNKXYQED-UHFFFAOYSA-N 188.230 2.195 0 40 AEAB in-vitro CC1(C)CCC(CO)CC1 78210799 YVBPREWFXQYXFK-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB in-vitro OS1(O)C=C[C@@H]2C=CC=C[C@H]21 100839589 JFAPINWTWUVAKL-JGVFFNPUSA-N 170.233 2.375 0 40 AEAB OC12C([C@@H]3CC[C@H]1C3)[C@@H]1CC[C@@H]2C1 104293064 WNXBMIWAJUGGSN-NKIOINFDSA-N 178.275 2.194 0 40 AEAB N[C@H]1C[C@@H]1[C@@H]1C[C@@H]1c1ccccc1 110749003 SVBHPJJITICONB-KKOKHZNYSA-N 173.259 2.137 0 40 AEAB C[C@@H]1CCCN(c2ccncc2)C1 112940343 BUYZKMFJLPZKNA-SNVBAGLBSA-N 176.263 2.318 0 40 AEAB CN(Cc1ccccc1)c1cnccn1 166722256 OWORZOFAWZFESF-UHFFFAOYSA-N 199.257 2.113 0 40 AEAB CCCC[Si](C)(C)CO 195760933 AXQXWZJNYINFHW-UHFFFAOYSA-N 146.306 2.026 0 40 AEAB CCC1(C)CN(c2ncncc2C)C1 641622978 OYCZYRXDYGGENH-UHFFFAOYSA-N 191.278 2.021 0 40 AEAB CCCC[C@@H](CC)COC=O 1583953 SIZYAYFVBQLSJP-SECBINFHSA-N 158.241 2.376 0 40 AEAB CCCCOCCC1CCNCC1 1655613 JVSPINOXKQMDFN-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@H]21 4105276 BJLRAKFWOUAROE-RMPHRYRLSA-N 192.258 2.150 0 40 AEAB CN[C@H](C)c1ccccc1F 8698420 QEHQNPXQYYTODW-SSDOTTSWSA-N 153.200 2.106 0 40 AEAB in-vitro Cc1[nH]ncc1-c1cccs1 8729820 VMKBIVWGYKYTRT-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB in-vitro N[C@@H](Cc1ccccc1)c1ccncc1 34061393 NJLNPSNPLSKMMA-ZDUSSCGKSA-N 198.269 2.324 0 40 AEAB C[C@H]1Cc2cc(Cl)ccc2NC1=O 34501269 KZUUDKWKWNWYAX-LURJTMIESA-N 195.649 2.471 0 40 AEAB COc1ccc2c(c1)C[C@H](C)CC2=O 39343050 HKXQUGVXGVPRCV-QMMMGPOBSA-N 190.242 2.460 0 40 AEAB CCO[C@@H](CNC)c1ccccc1C 50482058 LTPSUIBRYHCLLH-LBPRGKRZSA-N 193.290 2.292 0 40 AEAB C[C@@H]1CCN(C)c2ccccc2N1 71372506 AGABNIRAYIUGKB-SECBINFHSA-N 176.263 2.327 0 40 AEAB in-vitro Cc1cc([C@@H](C)N)cnc1Cl 72225866 GVTWDUHLSPMPQD-ZCFIWIBFSA-N 170.643 2.063 0 40 AEAB CCCCO[C@H]1C[C@H](NC)C1(C)C 72266595 CEDKRBZVHVWKPM-UWVGGRQHSA-N 185.311 2.190 0 40 AEAB in-vitro CCc1n[nH]c2ccc(F)cc12 76190155 HVWGIWFGARNOCE-UHFFFAOYSA-N 164.183 2.264 0 40 AEAB in-vitro CC(C)N[C@H](C)c1cc[nH]c1 78405973 RSEKEWIHYCAYMG-MRVPVSSYSA-N 152.241 2.074 0 40 AEAB CC[C@@H](c1ccccc1)N(C)CCO 79421137 CKEYMYKJQYHCHW-LBPRGKRZSA-N 193.290 2.062 0 40 AEAB CC(C)N[C@H]1CCCc2cccnc21 85789434 MMIUIJWTEXAJOA-NSHDSACASA-N 190.290 2.457 0 40 AEAB in-vitro OCC12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 100055051 HSPPHIJMDJLXOW-NKVNRFPTSA-N 184.254 2.287 0 40 AEAB N=C1O[C@H](c2ccccc2)C(O)=C1O 100368200 GYGWXJUBOCGYDM-SECBINFHSA-N 191.186 2.063 0 40 AEAB C[C@]12CO[C@H]3C[C@H]1CC[C@@]32C 135887819 YYHDKTIFENWCAS-KATARQTJSA-N 152.237 2.212 0 40 AEAB COc1c(Cl)ccc2cn[nH]c12 238393143 BPDFBPMRJSAELH-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB N[C@]12CCC[C@H]3C[C@H](CC=C31)C2 258833558 KQUZWVOKRNDSPI-QXEWZRGKSA-N 163.264 2.224 0 40 AEAB Cc1cc(C)cc(C(=O)N(C)C)c1 496653 FKHDPPCXVFHOMW-UHFFFAOYSA-N 177.247 2.005 0 40 AEAB Cc1cc(C)c2c(c1)C[C@]2(C)O 3847721 FTMLYQUBUAEJDC-NSHDSACASA-N 162.232 2.067 0 40 AEAB C[C@H]1C[C@@H]1c1ccco1 4218793 FKLFCFZEGVKNCT-BQBZGAKWSA-N 122.167 2.403 0 40 AEAB in-vitro CCCCN[C@@H]1C=CCCC1 4900996 DONXITSEZSIQJU-SNVBAGLBSA-N 153.269 2.485 0 40 AEAB CCNCc1ccc2[nH]ccc2c1 15424224 MMFJXQBVMPJAPO-UHFFFAOYSA-N 174.247 2.277 0 40 AEAB in-vitro NC1(Cc2ccccc2F)CCC1 16771334 UGAORXKGTFUECB-UHFFFAOYSA-N 179.238 2.250 0 40 AEAB O=C(O)[C@@H]1C[C@H]1c1ccc(F)cc1F 37380748 RPXLAIOPAHDAFN-JGVFFNPUSA-N 198.168 2.153 0 40 AEAB in-vitro CCN[C@H](C)c1sc(C)nc1C 40517877 WFQKQSHAXAGPGF-ZCFIWIBFSA-N 184.308 2.430 0 40 AEAB CC(C)(C)OC(=O)c1cccc(F)n1 43179076 HUSBMKLNFMAIMJ-UHFFFAOYSA-N 197.209 2.176 0 40 AEAB in-vitro O[C@H](c1ccsc1)C(F)(F)F 43367799 YNLGHNBARVKRRO-RXMQYKEDSA-N 182.166 2.344 0 40 AEAB CCCC[C@@H](CC)CN1CCNCC1 43454330 QGFMMXCEQYFBAC-GFCCVEGCSA-N 198.354 2.108 0 40 AEAB CC(=O)Cc1cc(F)c(F)cc1F 43502169 DLLGEJVLRUMTMY-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB Cc1cc(C)cc([C@@H]2CCNC2)c1 50267072 WTMVNGMGSPDKIQ-LLVKDONJSA-N 175.275 2.380 0 40 AEAB in-vitro CNC[C@@H]1C[C@]1(C)c1ccccc1 54589875 UNCNDSKWLLHCIY-NWDGAFQWSA-N 175.275 2.184 0 40 AEAB O=Cc1cc2c(cc1O)CCCC2 75566338 PFNMQJSEHLYYLS-UHFFFAOYSA-N 176.215 2.084 0 40 AEAB Nc1ccc2[nH]ccc2c1Cl 82402786 NQIBGDLUKFCSFN-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB NCCCc1ccc2ncsc2c1 82636892 VODGZZWQRMPOOH-UHFFFAOYSA-N 192.287 2.188 0 40 AEAB COc1cccc2ncnc(Cl)c12 91692415 QKJXAHJHTGXCOB-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB in-vitro CSc1ccc2c(c1)[C@H](N)CCO2 95638999 OXMCIJLVHODKSN-SECBINFHSA-N 195.287 2.191 0 40 AEAB CC(=O)OCCc1ccc(C)c(C)c1 95729970 CMHVXSLYNOMDEI-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB Clc1ccccc1[C@@]12CNC[C@H]1C2 101804224 JADNXVNMVPSASU-KCJUWKMLSA-N 193.677 2.201 0 40 AEAB in-vitro Cc1c(Br)csc1N 106858166 RACLNCYZYBMVDH-UHFFFAOYSA-N 192.081 2.401 0 40 AEAB OCC1C[C@@H]2CCCC[C@H]2C1 142567744 FGVZKQNOUCXNMB-UWVGGRQHSA-N 154.253 2.195 0 40 AEAB COc1c(N)cccc1C1CC1 1857793579 UPFKVBIHVWVYOQ-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB CCOC(=O)[C@H]1CCCC=C1OCC 8729805 RBGVMRCJZCPBPB-VIFPVBQESA-N 198.262 2.270 0 40 AEAB CC(C)C(=O)NCc1ccsc1 13698141 PFXLTMBVSCYQAG-UHFFFAOYSA-N 183.276 2.020 0 40 AEAB CCOC(=O)/C=C\c1ccc(F)cc1 17197582 UNAXNPTZJKKUGO-YVMONPNESA-N 194.205 2.402 0 40 AEAB C[C@H]1CCC[C@@H](C)N1C(=S)S 17301896 CNYKJEKABIZVOX-KNVOCYPGSA-N 189.349 2.464 0 40 AEAB C[C@H](NN)c1cccc2ccccc12 19269099 PGNDPLOFVHCQTC-VIFPVBQESA-N 186.258 2.364 0 40 AEAB CC(C)N(C)c1ccccc1C=O 20079073 BZJBOXJGAXYGPC-UHFFFAOYSA-N 177.247 2.344 0 40 AEAB in-vitro Cc1ccc(F)cc1[C@H](C)N 21949458 GZYFDYOIBFQLDO-ZETCQYMHSA-N 153.200 2.154 0 40 AEAB CN[C@@H](C)c1c(F)cccc1F 21960656 PUOOAZHFWYJUNB-LURJTMIESA-N 171.190 2.245 0 40 AEAB in-vitro C[C@@H](Cc1nnc(N)o1)CC(C)(C)C 36889413 BSZZYLXEFCXXSZ-ZETCQYMHSA-N 197.282 2.267 0 40 AEAB in-vitro CC(=O)CCc1ccccc1F 37408491 GDRXVYJUCGIYLB-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB in-vitro COC(=O)c1csc2cccnc12 37593634 VONXLZSDTMCDLP-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB Cc1ccc([C@@H](O)c2ccccc2)cn1 62949559 CFLJCEXWXIQUDH-ZDUSSCGKSA-N 199.253 2.472 0 40 AEAB CN[C@H](C)/C=C/c1ccccc1OC 70453112 CAYQFCGJQPNWJN-AAXQSMANSA-N 191.274 2.316 0 40 AEAB CC(C)CCCNCC1(C)COC1 70616995 WVQCYNLGSJKFAF-UHFFFAOYSA-N 185.311 2.049 0 40 AEAB COc1cc(C)c(Cl)cc1CN 71454626 PPWSLWQPHJSNTB-UHFFFAOYSA-N 185.654 2.116 0 40 AEAB O=c1ccc2c([nH]1)CCCCCC2 96515766 UJBZOXAFZHLFJP-UHFFFAOYSA-N 177.247 2.034 0 40 AEAB CC(C)c1cc(CN)c2n1CCCC2 218298585 SRWHNAFRFRMMEF-UHFFFAOYSA-N 192.306 2.407 0 40 AEAB Oc1cc(Cl)ccc1-c1cn[nH]c1 218801804 OJFXWGYBSKHYPO-UHFFFAOYSA-N 194.621 2.436 0 40 AEAB CCNCc1ccc(CC(C)C)[nH]1 226019820 RXGSYCPYDMJKRW-UHFFFAOYSA-N 180.295 2.323 0 40 AEAB Cc1nnc(OCC2CCC2)s1 585652951 ZQFAQXUOJBDZEM-UHFFFAOYSA-N 184.264 2.025 0 40 AEAB C[C@H](Oc1ncccc1F)C1CC1 585654846 UOHSEBAPRGLSGE-ZETCQYMHSA-N 181.210 2.398 0 40 AEAB CN(C)c1c(F)cccc1F 165159 UXHVBVCJFYGKEN-UHFFFAOYSA-N 157.163 2.031 0 40 AEAB CC(C)C[C@@](N)(C(=O)O)C1CCCC1 2036580 HTLIDJMDVOHZGN-NSHDSACASA-N 199.294 2.005 0 40 AEAB CC1=CC[C@H]2CCC(=O)[C@H](O)[C@]2(C)C1 5743059 ZFDVZWPCVGPRIO-ZMLRMANQSA-N 194.274 2.073 0 40 AEAB c1cncc(CCc2ccncc2)c1 11535824 KGNKZFFMNQVXRU-UHFFFAOYSA-N 184.242 2.262 0 40 AEAB Cc1nc([C@H]2CCCN2)sc1C 11631960 CZVUSQZWKHWOLS-MRVPVSSYSA-N 182.292 2.184 0 40 AEAB CCN(CC)[C@H](CN)c1cccs1 19795689 BXFPJJOOGWGYJZ-SECBINFHSA-N 198.335 2.090 0 40 AEAB Cc1nn(C(C)C)c(C)c1[C@H](C)N 26545974 DYMFBDYKVZFBJH-ZETCQYMHSA-N 181.283 2.101 0 40 AEAB O=C(O)c1cnc(C2CCCC2)s1 37756656 XEXVBUGDRXZQCC-UHFFFAOYSA-N 197.259 2.499 0 40 AEAB Cc1cc(F)ccc1[C@H](C)N 39952077 PQULUYWADYJNDJ-ZETCQYMHSA-N 153.200 2.154 0 40 AEAB CCOc1ccc2c(c1)[C@@H](NC)CC2 42405131 ANJQLGBZHTYSMB-LBPRGKRZSA-N 191.274 2.292 0 40 AEAB Cc1c(N)ccc2scnc12 45236392 MJBMEEFJISBJIV-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB Cc1cc(F)ccc1/C=C/CN 69050308 FXJMXGNCXQRICF-NSCUHMNNSA-N 165.211 2.106 0 40 AEAB Cc1ccccc1COCC(C)(C)N 70837452 WUFFIISZDQPEFA-UHFFFAOYSA-N 193.290 2.249 0 40 AEAB COc1cccc2ccc(N)cc12 71256819 HPVYDSOJYTVLKV-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB Cc1c(CC(=O)O)oc2ccccc12 71452983 LPQFNKGQYUGWLO-UHFFFAOYSA-N 190.198 2.368 0 40 AEAB CCCNc1ncc(C=O)cc1C 72222160 FEYFITUHZPODNL-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB C[C@H]1[C@H](c2ccccc2)[C@@H]1C(=O)O 76601274 MRSGPOUTCALJOZ-FXBDTBDDSA-N 176.215 2.121 0 40 AEAB in-vitro C[C@@H]1C(=O)C[C@@H]1c1ccccc1 79106453 UTWMSGSDWZDPOM-WPRPVWTQSA-N 160.216 2.379 0 40 AEAB in-vitro CC1(COc2ccc(N)cn2)CCC1 95093849 BVLGJAFQOKRPCE-UHFFFAOYSA-N 192.262 2.233 0 40 AEAB CCCCN(CC)c1nc(N)cs1 103694463 AGUNPOCXORGGIX-UHFFFAOYSA-N 199.323 2.352 0 40 AEAB CCNc1cc(C)c(N)cc1C 223779308 KDOBAKSIGGZMCK-UHFFFAOYSA-N 164.252 2.317 0 40 AEAB O=Cc1cc(O)c(Cl)c(F)c1F 642814306 DXSDUISJPIECCG-UHFFFAOYSA-N 192.548 2.136 0 40 AEAB c1c(C2CC2)nnn1CC1CCCC1 656450711 BSABFTJQOVEMQZ-UHFFFAOYSA-N 191.278 2.346 0 40 AEAB COc1ccnc(-c2ccccc2)n1 331346 SDWDRRVMYUWAEY-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CCCOC(=O)C(CC)CC 1570868 KFDSUDXOCFQKIN-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB C[C@H]1CN[C@H](c2ccccc2F)C1 3704330 HMNRMNSUXLYVTH-KCJUWKMLSA-N 179.238 2.496 0 40 AEAB in-vitro Clc1nc2c(s1)CCC2 33966063 GDZIRWVWTKMWPH-UHFFFAOYSA-N 159.641 2.285 0 40 AEAB in-vitro Cc1cnn(-c2ccc(F)cc2)c1 37676749 STIYEEQXKPQPQG-UHFFFAOYSA-N 176.194 2.320 0 40 AEAB COc1ccc2c(c1)OCCC2 39189089 PPXSXRTVWVIXJR-UHFFFAOYSA-N 164.204 2.020 0 40 AEAB CC[C@H](C)CC[C@@H](C)N 44463401 IGELDTXGMACMRK-JGVFFNPUSA-N 129.247 2.160 0 40 AEAB Fc1cncc(F)c1-c1cccnc1 47212776 FOTHFQWKGYOVTP-UHFFFAOYSA-N 192.168 2.422 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1c(F)cccc1F 70452984 VYKUNZVDNCLMCD-RNJXMRFFSA-N 198.212 2.449 0 40 AEAB CCOC(=O)c1cnc(Cl)cc1C 71864390 LDGZDIKIHNPBKO-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB CC[C@H](O)c1ccc(NC(C)C)nc1 72225065 ZVHJDNDLKSJJAC-JTQLQIEISA-N 194.278 2.345 0 40 AEAB CC1(C)C[C@]1(N)Cc1ccccc1 84333078 SAJITYZBSVJUIL-GFCCVEGCSA-N 175.275 2.357 0 40 AEAB CC(C)NC[C@@H]1C[C@H]2C=C[C@H]1C2 100628093 IXTJHTQVQAKARN-DCAQKATOSA-N 165.280 2.197 0 40 AEAB in-vitro O=C(O)[C@@H]1C[C@@H]1Cc1ccc(F)cc1 216172283 ADXGKVJNWMMZSZ-WCBMZHEXSA-N 194.205 2.089 0 40 AEAB CCCCO[C@H]1CN[C@@H](CCC)C1 217853635 XNVFDPPEFDNWDR-WDEREUQCSA-N 185.311 2.334 0 40 AEAB Nc1c(Cl)cc(Cl)c(F)c1N 675082310 YCGAAMJPRYZCQB-UHFFFAOYSA-N 195.024 2.297 0 40 AEAB C[C](N)c1ccccc1Br 1560403729 ISQDVQXSUPXWDW-UHFFFAOYSA-N 199.071 2.308 0 40 AEAB C[C@@H]1CO[C@](C)(c2ccccc2)O1 1693650 CIHKNVXTQCYONS-KOLCDFICSA-N 178.231 2.295 0 40 AEAB CC(C)(C)[C@@H]1CCC(=O)C1 1765813 YNZLLBXTQLRISL-SSDOTTSWSA-N 140.226 2.402 0 40 AEAB in-vitro CCc1ccccc1O[C@H](C)C(=O)O 11952391 TTYJFBIZDVMEGK-MRVPVSSYSA-N 194.230 2.101 0 40 AEAB in-vitro C[C@@H]1CCC[C@H]2CCCN[C@H]21 19484828 UUNKAGONMZHCIP-UTLUCORTSA-N 153.269 2.175 0 40 AEAB in-vitro CC(C)NCCc1ccc(F)cc1 19904116 PUYBBEVWXQAXRH-UHFFFAOYSA-N 181.254 2.366 0 40 AEAB c1ccc(CCNC2CCCC2)nc1 19916411 CZDKWBHGWLHHOW-UHFFFAOYSA-N 190.290 2.156 0 40 AEAB O=C(O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 37380751 RPXLAIOPAHDAFN-HTQZYQBOSA-N 198.168 2.153 0 40 AEAB in-vitro CCC(CC)N[C@H]1CCCC[C@@H]1O 37490740 GGTMVHIRPRQMJX-QWRGUYRKSA-N 185.311 2.068 0 40 AEAB Clc1cccc(C[C@H]2CCNC2)c1 57937586 VVEHQTPUBNGBGN-SNVBAGLBSA-N 195.693 2.492 0 40 AEAB in-vitro Cc1[nH]c(C(C)(C)C)cc1C(=O)O 82395932 BZBWSWSZEONYDO-UHFFFAOYSA-N 181.235 2.319 0 40 AEAB C[C@H](O)C1(c2ccc(F)c(F)c2)CC1 95739135 CPNZKHVGTDZHAL-ZETCQYMHSA-N 198.212 2.377 0 40 AEAB Nc1ccc2c(c1)[C@H]1C[C@@H]3[C@@H]2[C@@H]13 101003211 WYFZPGGLEUCMFR-DBIOUOCHSA-N 157.216 2.099 0 40 AEAB CCOCCNc1cccc(OC)c1 2267914 MERNYWDEBNKKKZ-UHFFFAOYSA-N 195.262 2.144 0 40 AEAB Cc1cc(C)c2sc(NN)nc2c1 2455676 SDVJDYLEVAPBJM-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB CCCC[C@H](C)CCO 2507929 MUPPEBVXFKNMCI-QMMMGPOBSA-N 130.231 2.195 0 40 AEAB C[C@]12CCC(=O)C[C@H]1CCCC2=O 3108521 ZJSVCHHHFPMBHS-KCJUWKMLSA-N 180.247 2.115 0 40 AEAB C[C@@H]1[C@H]2C[C@H](CC2=O)C1(C)C 4277011 TZAXGXBLCOILBQ-BWZBUEFSSA-N 152.237 2.258 0 40 AEAB CCC[C@H]1OC[C@@H](C)[C@H](C)O1 5052123 BVHDQWOKDXHWOK-VGMNWLOBSA-N 158.241 2.184 0 40 AEAB C[C@@H]1COCc2ccccc21 6031277 KFOXDILMEHCWMS-MRVPVSSYSA-N 148.205 2.320 0 40 AEAB Cc1ccccc1C[C@H](C)CN 11974921 VLEMINLDVJRIHR-VIFPVBQESA-N 163.264 2.132 0 40 AEAB COCCN[C@H](C)c1ccc(C)cc1 15446546 BSZGDGNAHWJVFM-LLVKDONJSA-N 193.290 2.292 0 40 AEAB CCC(=O)Cc1ccccc1F 32006372 HPIQZKPBRZHYHR-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB CC[C@H](O)Cc1ccc(F)cc1 32006510 OOXQNMGUBAWLNM-JTQLQIEISA-N 168.211 2.139 0 40 AEAB CC[C@H](C)NC(=O)c1occc1C 32784325 CRSHBCQOILSACA-QMMMGPOBSA-N 181.235 2.116 0 40 AEAB CCc1ccccc1[C@H](C)O 34155963 DMVMHZNPYMZYBE-QMMMGPOBSA-N 150.221 2.302 0 40 AEAB Cc1nc(C(F)(F)F)c(C=O)s1 34936280 FBQFBBGXQZDOQV-UHFFFAOYSA-N 195.165 2.283 0 40 AEAB in-vitro C1CCCC(NC2CCOCC2)CC1 36304200 JCBOOGSXSYKLBO-UHFFFAOYSA-N 197.322 2.478 0 40 AEAB c1ccc(NCCc2ccncc2)nc1 39319981 WHLHVBUAGSDCEA-UHFFFAOYSA-N 199.257 2.131 0 40 AEAB CC[C@@H](C)C[C@H]1CCNC1 42784157 DYHKMQCTLRRARG-RKDXNWHRSA-N 141.258 2.032 0 40 AEAB CN[C@H](COC)c1ccc(Cl)cc1 49672320 GKYDRJUTIUGAKW-SNVBAGLBSA-N 199.681 2.247 0 40 AEAB in-vitro Cc1ccc2ncc(C=O)cc2c1 49805009 FUDSRWGZMQJKPV-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB Cc1ccc([C@@]2(C)CCNC2)cc1 51955275 FMQKRXSGCSHUJG-LBPRGKRZSA-N 175.275 2.246 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccc(F)cc1F 54588477 LMMSSTZDXUMAQW-GMSGAONNSA-N 197.228 2.288 0 40 AEAB Nc1cc(Cc2ccccc2)ccn1 59396958 USWDEKDRZVWZQY-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB CC(C)(C)O[C@H]1CCC[C@H](N)C1 66348049 QACQAAPXDRKMNZ-IUCAKERBSA-N 171.284 2.071 0 40 AEAB CCO[C@H]1C[C@H](NC)C1(CC)CC 72302616 OBFBZFQVRPRNHC-UWVGGRQHSA-N 185.311 2.190 0 40 AEAB in-vitro CC[C@H](C(=O)O)C1CCSCC1 82391195 VMSFREQCFNMBKB-QMMMGPOBSA-N 188.292 2.240 0 40 AEAB C[C@@H](N)COCc1ccc(Cl)cc1 82531299 DUEJKJUIBFUTCF-MRVPVSSYSA-N 199.681 2.204 0 40 AEAB Cc1ccc([C@H]2CCCC[C@H]2O)nc1 85400083 STHBATOZMFFLHB-ZYHUDNBSSA-N 191.274 2.409 0 40 AEAB CCCOc1ccc(CCO)cc1C 95732057 COWAYQFDQGJJGF-UHFFFAOYSA-N 194.274 2.319 0 40 AEAB Cc1c(O)nc2cccc(F)c2c1O 118095188 DVSVZEXQBAWTIK-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB O=C(O)c1c(F)c(F)cc2cc[nH]c12 140773012 USWILYKEHMIXBB-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB CCC[C@H](C)N[C@@H]1CCCC[C@H]1O 229584831 CXBGJKXCXOOKHA-HBNTYKKESA-N 185.311 2.068 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2[C@H](C)N1C 260825794 DBBXAJQGKRYZON-DTWKUNHWSA-N 178.279 2.342 0 40 AEAB Cn1nc(Cl)c(Cl)c1Cl 1387195 JMGHQYBWAVZGOB-UHFFFAOYSA-N 185.441 2.380 0 40 AEAB CC(C)C[C@@]1(C)OC[C@H](C)O1 1672371 MGSKUXCHQQINQP-IUCAKERBSA-N 158.241 2.184 0 40 AEAB CCCCCc1cnccn1 1675684 KNDDHUQSPNJCKY-UHFFFAOYSA-N 150.225 2.209 0 40 AEAB in-vitro C[C@@H](CCN)CC(C)(C)C 2036143 SIABJTQKCPDDKL-QMMMGPOBSA-N 143.274 2.408 0 40 AEAB in-vitro Cc1cn(CC(=O)O)c2ccccc12 37115702 POLWRCXHRFTJTO-UHFFFAOYSA-N 189.214 2.034 0 40 AEAB in-vitro Nc1c(F)c(F)c(Cl)c(F)c1F 39250790 KNRIBPGPMVZBDZ-UHFFFAOYSA-N 199.534 2.479 0 40 AEAB Cn1cc2cccc(Cl)c2n1 40448956 NZUUPXABAFLXFW-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB CC1(C)CCc2nc(CO)sc2C1 70655016 UKBIPTGYBYOBQV-UHFFFAOYSA-N 197.303 2.150 0 40 AEAB CCN(CC)c1ccc(C=O)c(C)n1 72224293 MADMBFZFACAQHY-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB O=C(O)c1cc2c(F)c(F)ccc2o1 75926862 ODDYTJUOEREEMY-UHFFFAOYSA-N 198.124 2.409 0 40 AEAB Oc1ccc(C[C@H]2CCCCN2)cc1 82389307 JWPJAOZGRNAHFQ-LLVKDONJSA-N 191.274 2.077 0 40 AEAB Cc1ccc([C@H]2CCCNC2)c(C)n1 82883913 JCOXAEDMWVZBOX-NSHDSACASA-N 190.290 2.165 0 40 AEAB CN(C)c1ccccc1C(=O)C1CC1 306521014 LZNRLFZLZSRAAN-UHFFFAOYSA-N 189.258 2.345 0 40 AEAB C[n+]1cccc2c3ccccc3[nH]c21 331541 OOMREJOXOCWRAS-UHFFFAOYSA-O 183.234 2.146 0 40 AEAB Cc1ccc2c(C=O)ccnc2c1 1526915 JENSOWTXGLCJNA-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CCCC(C)(C)[C@@H](C)O 2509966 LTTHCWFPLXSQOD-SSDOTTSWSA-N 130.231 2.194 0 40 AEAB FCC(F)(F)C(F)(F)F 2526240 SUAMPXQALWYDBK-UHFFFAOYSA-N 152.037 2.154 0 40 AEAB in-vitro CCSc1nc(C)cc(C)n1 8325749 BYFBBMJFLZJTIY-UHFFFAOYSA-N 168.265 2.205 0 40 AEAB CC/C=C/C/C=C\CCO 14614336 PICGPEBVZGCYBV-FDTUMDBZSA-N 140.226 2.281 0 40 AEAB O=C1[C@H]2CC[C@@H]1Cc1ccccc1C2 32915213 CMCAOQYLMULHEZ-TXEJJXNPSA-N 186.254 2.381 0 40 AEAB O=Cc1cc(C=O)c2ccccc2c1 34133202 MKCWDCITCTYJFW-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB C[C@@H]1N[C@@H](C)c2ccccc21 34305147 VNGGVSXGSNMCBG-YUMQZZPRSA-N 147.221 2.412 0 40 AEAB in-vitro C[C@H]1N[C@H](C)c2ccccc21 34305148 VNGGVSXGSNMCBG-HTQZYQBOSA-N 147.221 2.412 0 40 AEAB in-vitro Cc1cccc(C2(N)CCC2)c1 37382627 WYGNDYDYKIVPFG-UHFFFAOYSA-N 161.248 2.333 0 40 AEAB Nc1csc(Br)c1 44713518 PFLQHZKOOOGAPM-UHFFFAOYSA-N 178.054 2.093 0 40 AEAB in-vitro Cc1cccnc1[C@@H](N)C(C)C 49850123 UIAXRTSXHFFHTJ-VIFPVBQESA-N 164.252 2.046 0 40 AEAB in-vitro C1CCCC(N2CCOCC2)CCC1 55292545 VOJKDISWXZMEPW-UHFFFAOYSA-N 197.322 2.432 0 40 AEAB Cc1ccccc1[C@@H]1C[C@H]1CO 70453103 CVASUYDWRNVMAY-GXSJLCMTSA-N 162.232 2.091 0 40 AEAB COC(=N)c1ccnc2ccccc12 82665143 OVUIRXLEUFINBE-UHFFFAOYSA-N 186.214 2.207 0 40 AEAB C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)C1 83823145 IHRIEQDKBIYQBC-PRJMDXOYSA-N 156.225 2.143 0 40 AEAB Cc1c(N)noc1-c1ccccc1F 85278103 OIOGWZAQOHZMFT-UHFFFAOYSA-N 192.193 2.371 0 40 AEAB in-vitro NC[C@@H]1CCC=CCCC1 104634139 VVDVYPRTAZHSQZ-SECBINFHSA-N 139.242 2.082 0 40 AEAB CC(C)n1ncc2cc(C=O)ccc21 107349041 HTSOKASGXROAOS-UHFFFAOYSA-N 188.230 2.430 0 40 AEAB CC1(C)N[C@]1(C)c1ccccc1 169797862 CZMCGCBTVYYWHH-LLVKDONJSA-N 161.248 2.284 0 40 AEAB CC(C)CCc1ccc(C(=O)O)n1C 219864707 XEOAMBJCXLQSGG-UHFFFAOYSA-N 195.262 2.312 0 40 AEAB CC(C)(C)OC(=O)NC[C@@H]1C=CCC1 225750678 LGWBUAVHKWISNZ-SECBINFHSA-N 197.278 2.477 0 40 AEAB CC(=O)Nc1cc(Cl)ccc1F 1706180 UPSPWQXTRIIBEC-UHFFFAOYSA-N 187.601 2.438 0 40 AEAB CN(C)C(=N)Nc1cccc(Cl)c1 3098205 HNIDNQGBEAELQX-UHFFFAOYSA-N 197.669 2.248 0 40 AEAB O=c1nc(Cl)sc2ccccc12 3885901 JFMUGJSJQUMREY-UHFFFAOYSA-N 197.646 2.310 0 40 AEAB Cc1cncc([C@@H]2CCCN2C)c1 6792927 WPPLPODBERCBRQ-NSHDSACASA-N 176.263 2.157 0 40 AEAB in-vitro Cc1ccc(-c2nsc(N)n2)cc1 12336605 UBWGQGWNNMMYIW-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB C[C@H]1C[C@H]1C(=O)Nc1cccc(F)c1 12983857 IOSJNRJEZRBEIP-OIBJUYFYSA-N 193.221 2.420 0 40 AEAB NCC1(c2ccccc2Cl)CC1 13483662 CRWHSVSJTVKGCI-UHFFFAOYSA-N 181.666 2.330 0 40 AEAB in-vitro C[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 34581465 GIYKGPCCXLXYND-IVZWLZJFSA-N 153.269 2.175 0 40 AEAB Cc1ccc(NC(C)C)c(N)c1 37401205 ZIFHSQAMAOAJSS-UHFFFAOYSA-N 164.252 2.398 0 40 AEAB in-vitro Nc1cc(F)cc(Cl)c1F 38846994 VJSXRPWXXAHUFZ-UHFFFAOYSA-N 163.554 2.200 0 40 AEAB COC(=O)c1ccc2scnc2c1 45235960 UQGOTDUTYINDJD-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB in-vitro C=C/C=C/C=C/CC(=O)OCC 65748281 MWJNWMYLSXFICF-BSWSSELBSA-N 166.220 2.238 0 40 AEAB in-vitro CCS[C@H]1CCCC[C@H]1N 72291164 VCJOVLJFAWUNMO-SFYZADRCSA-N 159.298 2.009 0 40 AEAB in-vitro CCC[C@@H]1CCC[C@@H]1C(=O)O 75542824 JUMCIIRECKFOCL-SFYZADRCSA-N 156.225 2.287 0 40 AEAB CCCNCCSC(F)(F)F 91252554 JIUAWEUQLWOKQU-UHFFFAOYSA-N 187.230 2.239 0 40 AEAB C[C@]1(c2ccccc2)C=COCCO1 95611856 MZEIYNBDXRTJCX-GFCCVEGCSA-N 190.242 2.462 0 40 AEAB Fc1ccccc1OC1CC1 95713602 JCRZTLWMOUVTFO-UHFFFAOYSA-N 152.168 2.367 0 40 AEAB in-vitro COC(=O)[C@H]1C[C@@H]1c1cccc(C)c1 261302223 RIKRVONSHYCYON-MNOVXSKESA-N 190.242 2.272 0 40 AEAB Cc1ccc(N[C@H]2CC[C@H]2O)c(C)c1 585298937 TYWJYVDOSSBSCM-NWDGAFQWSA-N 191.274 2.239 0 40 AEAB Cc1csc(OC[C@@H]2CCCO2)n1 585652788 WPLKKLBHFAPLNQ-QMMMGPOBSA-N 199.275 2.009 0 40 AEAB COC1=CCc2ccccc21 3848308 XHAPGEZVAJXCTL-UHFFFAOYSA-N 146.189 2.230 0 40 AEAB O=C(O)C1=C(Cl)CCCC1 4107728 ZODRKAXSGHOHFF-UHFFFAOYSA-N 160.600 2.138 0 40 AEAB in-vitro CCn1c(C(=O)O)cc2ccccc21 9239702 FPVIIOSXSGECQO-UHFFFAOYSA-N 189.214 2.359 0 40 AEAB in-vitro C[C@H]1C[C@H]1C(=O)NC1CCCCCC1 12884488 OUBJXQMRUAPSHZ-GXSJLCMTSA-N 195.306 2.481 0 40 AEAB Cc1nc(N)c2sc(Cl)cc2n1 16696885 MQTXPHWVLXHLQC-UHFFFAOYSA-N 199.666 2.235 0 40 AEAB Cc1[nH]c2ccc(F)cc2c1C(=O)O 19724951 IPAYHXNJUDRPLR-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB in-vitro CC[C@@H]1NCc2ccccc21 24317780 CNFRAFYIBYMKHI-JTQLQIEISA-N 147.221 2.241 0 40 AEAB CNCc1cc(C)c(C)cc1C 35014584 VVXIJEQUGIMYQW-UHFFFAOYSA-N 163.264 2.331 0 40 AEAB c1cncc(-c2cn3ccccc3n2)c1 36459423 YBNZGRQBHXFHQD-UHFFFAOYSA-N 195.225 2.396 0 40 AEAB Nc1cc(F)cc(N2CCCC2)c1 37666497 SNPUUEFAXHZDGK-UHFFFAOYSA-N 180.226 2.008 0 40 AEAB in-vitro CC(=O)c1c(O)n(C)c2ccccc12 38301786 OVUBMWAMRAMELY-UHFFFAOYSA-N 189.214 2.087 0 40 AEAB CCCCc1ccc(N)cn1 39048685 SFDLGENZIBLWCA-UHFFFAOYSA-N 150.225 2.006 0 40 AEAB NC[C@H]1C[C@H]1c1cccc(Cl)c1 41201871 KCIZHIBGICXAIM-SCZZXKLOSA-N 181.666 2.402 0 40 AEAB CC(=O)[C@H](C)CCCCCC(=O)O 71617456 WLOWLIHIXWSNBM-MRVPVSSYSA-N 186.251 2.247 0 40 AEAB Cc1cc(C=O)cnc1NC(C)(C)C 72222915 HKNUYMPBGCJAEE-UHFFFAOYSA-N 192.262 2.413 0 40 AEAB CC[C@@H](O)Cc1ccc(F)cc1OC 96543553 YSEOOYLELKJGSP-SNVBAGLBSA-N 198.237 2.148 0 40 AEAB COc1cc(F)cc2c1C(=O)CCC2 104683973 FZQUGTADQKWNJS-UHFFFAOYSA-N 194.205 2.353 0 40 AEAB CC[C@@H]1C[C@@H](OCCC(C)C)CN1 217859365 PIEKYRRNQAAQJE-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB Cc1nsc(OCC2CCC2)n1 585652769 VWRXCKJWMDCVJH-UHFFFAOYSA-N 184.264 2.025 0 40 AEAB O[C@H](C1=CC=C[CH]1)c1ccccc1 1774020898 XMEVKPNYWMCDMS-LBPRGKRZSA-N 171.219 2.420 0 40 AEAB CCN(CC)C(=O)c1cccc(F)c1 573958 BENLJNOPBZWUCO-UHFFFAOYSA-N 195.237 2.308 0 40 AEAB CC(=O)N(C)c1ccc(C)cc1C 1670911 IHPBZSYDKRNSEN-UHFFFAOYSA-N 177.247 2.286 0 40 AEAB Cc1cccc2c1N(N=O)CCC2 4837302 FIUNMZYQFVTPMT-UHFFFAOYSA-N 176.219 2.429 0 40 AEAB CC1=CCC[P@@]1(C)=O 5497615 VLBFSRWBQYDYRF-MRVPVSSYSA-N 130.127 2.287 0 40 AEAB Cc1cccc(C)c1O[C@H](C)C(=O)O 6055960 YCBHDWAQGHERIL-SECBINFHSA-N 194.230 2.155 0 40 AEAB in-vitro N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1 19421871 JMAZFLXMFDYVDN-WDEREUQCSA-N 195.237 2.005 0 40 AEAB in-vitro CC(C)c1nc([C@H](C)N)cs1 20438858 LREHYSNVFRWIKM-LURJTMIESA-N 170.281 2.286 0 40 AEAB in-vitro c1ccc2[nH]c(-c3nnco3)cc2c1 26421519 QARIOLLWMOHNIC-UHFFFAOYSA-N 185.186 2.218 0 40 AEAB Nc1nc(Cl)nc2cccc(F)c12 26899448 RPIARPIILZFYLF-UHFFFAOYSA-N 197.600 2.005 0 40 AEAB Cc1ccc(F)c([C@@H](C)N)c1 39952073 UJADCEWRWSXHES-SSDOTTSWSA-N 153.200 2.154 0 40 AEAB CCOc1ccc([C@H]2C[C@@H]2CN)cc1 41205285 ATLDPPXBSALOLY-ZYHUDNBSSA-N 191.274 2.148 0 40 AEAB CC[C@H](O)Cc1cc(F)ccc1F 43459471 FXSZFUJYXDHELX-VIFPVBQESA-N 186.201 2.278 0 40 AEAB CCOc1ccc(C[C@H](O)CC)cc1 58002642 GEFAZDHOABJXRP-LLVKDONJSA-N 194.274 2.399 0 40 AEAB C=CC1=CC=CC1 71603357 QCNANSHOVAHMSD-UHFFFAOYSA-N 92.141 2.059 0 40 AEAB C=CC(=O)N[C@@H]1CCC[C@@H](CC)C1 82848302 IXDCQHMHKNLNOK-NXEZZACHSA-N 181.279 2.257 0 40 AEAB O=C(O)c1ccnc2cccc(F)c12 91692871 SJZCUKNHUFCCTJ-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB O=C1CCCCc2ccccc2N1 95743553 LROOVTDSEGKMHC-UHFFFAOYSA-N 175.231 2.352 0 40 AEAB in-vitro CCOc1cc(C)ccc1C=O 96295209 KNPACITYHAIVJC-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB COCc1c(C)cc(C)cc1OC 96526293 KIHIBXNDZIRIHW-UHFFFAOYSA-N 180.247 2.458 0 40 AEAB Nc1ccc(C2CC2)nc1C(F)F 96529429 XRJXPICSYCMAKW-UHFFFAOYSA-N 184.189 2.479 0 40 AEAB C[C@@H]1CC[C@@H]2NCCC[C@H]2C1 105342157 ROZZTFNAIYMQEK-UTLUCORTSA-N 153.269 2.175 0 40 AEAB in-vitro O[C@H]1CC[C@H]1Nc1cccc(Cl)c1 575594214 DWENPKZECXWRCE-ZJUUUORDSA-N 197.665 2.275 0 40 AEAB CCOC(=O)C=C1CCCC1 1995113 TXXWSOKUXUMWRZ-UHFFFAOYSA-N 154.209 2.050 0 40 AEAB C[C@H]1CN[C@@H](c2cccc(F)c2)C1 3704348 RIMKUHAYBHYAHQ-LDYMZIIASA-N 179.238 2.496 0 40 AEAB in-vitro CC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 4748356 HQFXOWPCBCGBCD-AEJSXWLSSA-N 152.237 2.402 0 40 AEAB CCOc1ccc(C[C@@H](C)CN)cc1 11975067 CRKVZBHKBHTAEX-SNVBAGLBSA-N 193.290 2.223 0 40 AEAB CC1=NC(C)(C)C[C@@H]2CC[C@@H](O)[C@H]12 31637282 VYWRHLTWKXDAGS-IVZWLZJFSA-N 181.279 2.017 0 40 AEAB CC/C(C)=C1\SC(=O)NC1=S 32598102 AYMCAAXMGMMERZ-PLNGDYQASA-N 187.289 2.454 0 40 AEAB C[C@@H]1NCCc2cc(F)ccc21 34604246 KTNPPQVJTQBKFY-ZETCQYMHSA-N 165.211 2.032 0 40 AEAB in-vitro NCCCn1ccc2ccc(F)cc21 36947631 DZSHACVEQDDGOD-UHFFFAOYSA-N 192.237 2.129 0 40 AEAB CCCOC1CCC(C(=O)O)CC1 39615316 WAXHPXXLQNAXIV-UHFFFAOYSA-N 186.251 2.056 0 40 AEAB in-vitro CC[C@@H]1CCCC[C@@H]1NC 42297093 JXVOCMMENPUMMV-BDAKNGLRSA-N 141.258 2.175 0 40 AEAB in-vitro O=C(O)[C@@H]1C[C@@H]1c1cccc(F)c1F 71372563 DMOJFERUHBBKLX-RNFRBKRXSA-N 198.168 2.153 0 40 AEAB in-vitro COc1ccc2c(c1)N[C@H](C)CC2 71479826 LPULBFXLOWGNEC-MRVPVSSYSA-N 177.247 2.442 0 40 AEAB CCCCO[C@@H](C)OCC(F)F 72265704 ZUQWNGZVMCZEMT-SSDOTTSWSA-N 182.210 2.431 0 40 AEAB COC(=O)[C@]1(C)OC12CCCCCC2 85658007 ZLSGXPHRJGFEJC-JTQLQIEISA-N 198.262 2.041 0 40 AEAB CC[C@H](N[C@H]1CCCC[C@H]1O)C(C)C 238853330 JCQFWNVEAAJLPT-SDDRHHMPSA-N 199.338 2.314 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1cc(F)ccc1F 242750368 ZNUWJTXZLSUADO-NBEYISGCSA-N 197.228 2.416 0 40 AEAB C[C@H]1CC=CC[C@H]1C1OCCCO1 1615266 YCJBPOJOZQPIRP-VHSXEESVSA-N 182.263 2.352 0 40 AEAB CCCCC(=O)CCCC(=O)O 2378795 IOLZRTYKQAFXFB-UHFFFAOYSA-N 172.224 2.001 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CC=C[C@@H]21 16892623 RGVQNSFGUOIKFF-IYKVGLELSA-N 192.258 2.150 0 40 AEAB O=c1c(Cl)c[nH]c2ccccc12 19721866 GWCHTTSPSUWRBA-UHFFFAOYSA-N 179.606 2.182 0 40 AEAB Cc1cccc2[nH]c(C=O)cc12 39063426 CGUYNKDWQDSGJU-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB in-vitro CCC[C@@H](C)F 72265586 YHRLGIPTCSGMRF-RXMQYKEDSA-N 90.141 2.145 0 40 AEAB CC1=CC[C@@](C)(C(=O)O)CC1 75541110 HETMKSQFLULCKN-SECBINFHSA-N 154.209 2.208 0 40 AEAB Cc1ccc2cc(CCN)cnc2c1 83965677 ASFCVCIUKKPMKY-UHFFFAOYSA-N 186.258 2.044 0 40 AEAB CCOC(=O)/C=C1\C[C@H]2CCC[C@@H]12 96526791 XVKISQXABFNCPF-LYIYLLCESA-N 180.247 2.296 0 40 AEAB FC(F)COc1ccc2ocnc2c1 169804830 ZLPZKPWKRNVKLR-UHFFFAOYSA-N 199.156 2.472 0 40 AEAB CC12CCC(C(=O)O)(CC1)C2 202640207 JWDZCJZFEGWLQD-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB CC(C)(C)C(=O)Cc1ccncc1 1675438 LHLKBBIYRNFVSS-UHFFFAOYSA-N 177.247 2.239 0 40 AEAB in-vitro CC(C)[C@@H]1CC(=O)C[C@@H]1C 1707312 ZSJYDJKNHUAXRU-CBAPKCEASA-N 140.226 2.258 0 40 AEAB C[C@@H]1C[C@H]1c1ccco1 4218794 FKLFCFZEGVKNCT-RNFRBKRXSA-N 122.167 2.403 0 40 AEAB in-vitro C[C@H](SCCO)c1ccccc1 6437477 QQWIXUWVAPSCGT-VIFPVBQESA-N 182.288 2.473 0 40 AEAB Fc1cccc2cnccc12 15781179 YZPWGDDACXZRFI-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB in-vitro CC[C@H](N)c1cc(F)ccc1OC 20470550 VGBNOCWJQXZQGH-VIFPVBQESA-N 183.226 2.244 0 40 AEAB Cc1ccc(N)cc1OC(C)C 32006329 YBTSEOSALWHADB-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB Cc1cc(C)c(NO)c(C)c1 34085832 ZFYAPTBVXHEXOE-UHFFFAOYSA-N 151.209 2.413 0 40 AEAB CCOc1cnc(Cl)nc1Cl 34588443 LDWUISBWFCSUNG-UHFFFAOYSA-N 193.033 2.182 0 40 AEAB in-vitro CC(=O)c1cc(C(F)(F)F)ccn1 38523568 PCXNGQCPUYARKI-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB C[C@H](CC1CCCC1)C(=O)O 42011610 YOQLLMVFOYOIGG-SSDOTTSWSA-N 156.225 2.287 0 40 AEAB in-vitro Cc1cc(F)ccc1[C@H]1C[C@@H]1C(=O)O 50568871 RRCCHEZUYWTWOV-ZJUUUORDSA-N 194.205 2.322 0 40 AEAB CCc1cccc(N)c1CC 59235000 NBKTWPJEIBKCIB-UHFFFAOYSA-N 149.237 2.394 0 40 AEAB in-vitro F/C(Cl)=C/Cl 64370178 LWDGFGTYBDRKHU-OWOJBTEDSA-N 114.934 2.232 0 40 AEAB CC(C)c1cc(C(=O)O)ccc1O 71455724 HZRDEPDQYBDIPR-UHFFFAOYSA-N 180.203 2.214 0 40 AEAB O=Cc1cnc2ccc(F)cc2c1 74308972 PUMHTKUNRZZGSF-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB CC(C)c1nnc([C@@H]2CCCCN2)o1 83280472 DDTNAUIJCVFEJO-QMMMGPOBSA-N 195.266 2.008 0 40 AEAB N=C(N)SC/C=C\c1ccccc1 95095671 MUZDURCTSAPRBE-DAXSKMNVSA-N 192.287 2.326 0 40 AEAB OCCc1ccc(-c2ccncc2)cc1 238686486 CRHWPVWWFCMCJY-UHFFFAOYSA-N 199.253 2.283 0 40 AEAB Cc1cn(C2CCCC2)c(C=O)n1 408715164 LAWVNGSMLMLKRZ-UHFFFAOYSA-N 178.235 2.119 0 40 AEAB CNc1ccc(Cl)c(C)c1N 575435712 OCQCPICIZSQNEJ-UHFFFAOYSA-N 170.643 2.272 0 40 AEAB CCCOC[C@@H](O)c1ccccc1 2044431 MOIIMLOKLBXYSV-LLVKDONJSA-N 180.247 2.147 0 40 AEAB CCc1cccc(C(=O)OC)c1 2525101 YMVGYYSDIIIVKV-UHFFFAOYSA-N 164.204 2.036 0 40 AEAB C=Cc1ccc(COC(C)=O)cc1 2555294 LEIKPUSDAWATBV-UHFFFAOYSA-N 176.215 2.393 0 40 AEAB CCN(CC)c1cccc(C(=O)O)c1 2584006 FNCRWFSUYPEDSM-UHFFFAOYSA-N 193.246 2.231 0 40 AEAB C[C@H]1CC[C@](C)(CO)C1(C)C 3846135 VEWDCYUJDMVTFQ-WCBMZHEXSA-N 156.269 2.441 0 40 AEAB c1ccc2nc(-c3nnco3)ccc2c1 22114851 DVZBIWZRHQSNSI-UHFFFAOYSA-N 197.197 2.285 0 40 AEAB CC(C)(C)N1CCN(C(C)(C)C)CC1 22593303 SLRQZQPUXWCTDN-UHFFFAOYSA-N 198.354 2.201 0 40 AEAB NCCSc1ccc(F)cc1F 37114438 JJSHDGLWBKDDHE-UHFFFAOYSA-N 189.230 2.016 0 40 AEAB Cc1cc(CNC2CC2)ccc1F 38071661 GJMFIZDVTFMDIP-UHFFFAOYSA-N 179.238 2.386 0 40 AEAB COc1ccc(F)cc1C(C)(C)O 58520303 JQAYNMWHCKZLNL-UHFFFAOYSA-N 184.210 2.062 0 40 AEAB CC(C)(C)O[C@@H]1CCC[C@H](N)C1 66348045 QACQAAPXDRKMNZ-DTWKUNHWSA-N 171.284 2.071 0 40 AEAB O=C1Nc2c(Cl)cccc2C12CC2 85395687 FRCZUQVFAWMDIC-UHFFFAOYSA-N 193.633 2.324 0 40 AEAB [C-]#[N+]c1csc(Br)n1 97950167 GZFIGVRVBCMTKP-UHFFFAOYSA-N 189.037 2.456 0 40 AEAB COc1cc(Cl)cc2c1C(=O)CC2 104484106 KTWVPXXMTRMYIM-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB CC(C)Oc1nn(C)c2ccccc12 225770611 CUJCKQMILPBCQR-UHFFFAOYSA-N 190.246 2.361 0 40 AEAB CCSc1ccncc1 1512288 KTHHGWBSZFCEPT-UHFFFAOYSA-N 139.223 2.194 0 40 AEAB CCCCCCC1OCCO1 1687101 DDSSJDFXTAYRNO-UHFFFAOYSA-N 158.241 2.330 0 40 AEAB CC(C)(C)NC(=O)Nc1nccs1 1739892 FCUVDSPIAAYKHS-UHFFFAOYSA-N 199.279 2.063 0 40 AEAB CC[C@@]1(O)CCC[C@@H](C)C1 3846053 DWOSOCLEZSERQX-RKDXNWHRSA-N 142.242 2.338 0 40 AEAB CCOC(=O)/C=C\c1ccccc1 8580496 KBEBGUQPQBELIU-HJWRWDBZSA-N 176.215 2.263 0 40 AEAB endogenous,in-man Cc1ccc(C)c(O[C@H]2CCNC2)c1 14632147 ASLMJNHTVHRJGR-NSHDSACASA-N 191.274 2.044 0 40 AEAB in-vitro CC(=O)Nc1cccc2c1CCCN2 19274977 OPCOPOQVNHAIHJ-UHFFFAOYSA-N 190.246 2.003 0 40 AEAB in-vitro O=c1[nH]c(-c2cccs2)cs1 34652858 JZJPDCDDCMZHAM-UHFFFAOYSA-N 183.257 2.165 0 40 AEAB Fc1cc(F)cc([C@H]2CCCNC2)c1 38539172 WNZBTKIPUMKOPR-QMMMGPOBSA-N 197.228 2.432 0 40 AEAB Nc1cc(Cl)cc2cnccc12 39119707 YOMNAMATBRCQNB-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB O=Cc1nc2ccc(F)cc2s1 40538927 WCVMAFOZBTZBAO-UHFFFAOYSA-N 181.191 2.248 0 40 AEAB in-vitro CNC[C@H]1C[C@@H]1c1ccc(F)cc1 54588618 IYRRLASAFLFIDO-MWLCHTKSSA-N 179.238 2.149 0 40 AEAB CCC(=O)N1c2ccccc2C[C@@H]1C 59344853 KKCFSVPLGGTSCY-VIFPVBQESA-N 189.258 2.374 0 40 AEAB O=C(O)c1ccc(S)cc1Cl 61848765 YOYXYAGSKKRITO-UHFFFAOYSA-N 188.635 2.327 0 40 AEAB in-vitro C[C@@H]1CCc2c(F)cccc2[C@@H]1N 71489226 YELZVMJJCGQUGO-RDDDGLTNSA-N 179.238 2.408 0 40 AEAB in-vitro Oc1cc(-c2cccc(F)c2)no1 71976554 TZHZEYVSPHQDNZ-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB Cc1cccc2c1c(C(=O)O)cn2C 83277246 YQWLOKKAAGIMJI-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB O=Cc1cc2cnc(Cl)cc2[nH]1 95704967 UBBYJIAXBVACCI-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB FCc1c(F)cccc1F 95922812 OGSLHFGKUCWWIK-UHFFFAOYSA-N 146.111 2.434 0 40 AEAB C[C@@H](N)[C@H]1[C@H]2C[C@@H]3C[C@@H]2CC[C@@H]1C3 100474904 CRBXGHPKJQFTOK-XZPZHEHLSA-N 179.307 2.406 0 40 AEAB COC(=O)[C@H]1C[C@@]23CCC[C@]12CC3 103853770 GNGRRAWFNMELKJ-MIMYLULJSA-N 180.247 2.130 0 40 AEAB C[C@@H]1C(=O)Oc2ccc(Cl)cc21 205619576 RWGGSDAKLLJOAF-YFKPBYRVSA-N 182.606 2.363 0 40 AEAB Cc1cc2c(ccc3c2ccc[n+]3C)[nH]1 1713901 SAKUMUAGJZFIGP-UHFFFAOYSA-O 197.261 2.454 0 40 AEAB in-vivo CCC1CCN(CC)CC1 1748872 CKNFDJGHXOYYMR-UHFFFAOYSA-N 141.258 2.128 0 40 AEAB CC1(C)COC(C)(C)C1 2560517 FIDGQQIVMWAIAD-UHFFFAOYSA-N 128.215 2.212 0 40 AEAB CCc1cc(C(=O)O)sc1C 3394072 GSSWLCSRUGMXBK-UHFFFAOYSA-N 170.233 2.317 0 40 AEAB CC(C)[C@H]1CC=C([C@H](C)O)C1 4691893 XYPRAORYAAWJAI-IUCAKERBSA-N 154.253 2.360 0 40 AEAB O=C(O)c1ccnc(-c2ccco2)c1 20357746 RDJBDQGUVODXPZ-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CCNc1c(F)cccc1F 20359435 AGBOLUHHTNPORL-UHFFFAOYSA-N 157.163 2.397 0 40 AEAB CC[C@@H](C)NC(=O)N1CCC[C@H](C)C1 20573105 XQFKWJQUJNXCHG-VHSXEESVSA-N 198.310 2.226 0 40 AEAB CCOC(=CBr)OCC 34534640 YLLVBVCUIFAFMS-UHFFFAOYSA-N 195.056 2.253 0 40 AEAB O=c1[nH]c(-c2ccc(Cl)cc2)co1 34546051 CKBZKDNZRNRXGW-UHFFFAOYSA-N 195.605 2.288 0 40 AEAB in-vitro CCC[C@H](NC)c1ccccn1 37467444 VBLRXHGJUDACMA-VIFPVBQESA-N 164.252 2.142 0 40 AEAB in-vitro CN[C@@H]1CCc2c(C)cc(F)cc21 50568882 CLVUZZGPSWHMBV-LLVKDONJSA-N 179.238 2.341 0 40 AEAB CNC[C@H]1C[C@@H]1c1cccc(F)c1C 70452858 QDRDXYHZHXLWGU-KOLCDFICSA-N 193.265 2.457 0 40 AEAB CCOC(=N)CCCc1ccncc1 89228995 SBERRWIRCZHQSD-UHFFFAOYSA-N 192.262 2.418 0 40 AEAB N[C@H]1CC(F)(F)c2ccccc21 95347743 NLPCBZZHVKKYRP-QMMMGPOBSA-N 169.174 2.182 0 40 AEAB CCOc1cccc(C2(CO)CC2)c1 257826667 HEFAUGGFXFVUGC-UHFFFAOYSA-N 192.258 2.109 0 40 AEAB CCNC(=O)c1ccc(Cl)s1 27660 DSSUAHIECPEAEG-UHFFFAOYSA-N 189.667 2.151 0 40 AEAB CCC1CCC(NC(C)=O)CC1 1673699 MFETVAUSPGHYTH-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB CC1CCC2(CC1)OC[C@@H](C)O2 4410690 YKHKAOKXKOEKNF-HWOCKDDLSA-N 170.252 2.328 0 40 AEAB CC(=O)Nc1cc(C(C)C)ccc1O 5614039 TVWRZXRWIHBUMA-UHFFFAOYSA-N 193.246 2.474 0 40 AEAB CC[C@H]1C[C@H]1C 8100941 SAHWBARCQUAFSM-RITPCOANSA-N 84.162 2.052 0 40 AEAB CCCCCC[C@@H](C)OCCO 16637868 GQDCJNATAVGRFH-SNVBAGLBSA-N 174.284 2.354 0 40 AEAB CCCCCCOc1ccc(N)nn1 19872641 JAXRUELLOZOCKU-UHFFFAOYSA-N 195.266 2.018 0 40 AEAB CNc1c(F)cccc1F 20359426 FYRGAOZTXCHMGK-UHFFFAOYSA-N 143.136 2.007 0 40 AEAB in-vitro Cc1ccc2cc3c(N)[nH]nc3nc2c1 96129608 CCBBODGTIZUGKH-UHFFFAOYSA-N 198.229 2.002 0 40 AEAB O=C(O)c1ccc(C2CCCC2)[nH]1 108266333 UDQOXTJXKBEOBH-UHFFFAOYSA-N 179.219 2.371 0 40 AEAB CC1(C)N[C@@]1(C)c1ccccc1 166825516 CZMCGCBTVYYWHH-NSHDSACASA-N 161.248 2.284 0 40 AEAB CCCc1ccc(CO)n1CCC 226025674 CAVAPUZDMZTEJJ-UHFFFAOYSA-N 181.279 2.343 0 40 AEAB O=C1CCCCC(=O)CCCC1 1868566 KBSGQTAYVRWUEO-UHFFFAOYSA-N 168.236 2.259 0 40 AEAB CC[C@]1(O)CCC[C@H](C)C1 3846050 DWOSOCLEZSERQX-IUCAKERBSA-N 142.242 2.338 0 40 AEAB Cc1cc(F)cc2sc(N)nc12 11920257 WVUZNKAIMHUFCB-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB in-vitro Cc1c(C=O)c2ccccn2c1C 21948489 FNQSFWABEPSDFS-UHFFFAOYSA-N 173.215 2.369 0 40 AEAB C[C@@H](N)c1cccc(OC(F)F)c1 21949382 KXLKJIXCWFZYIE-ZCFIWIBFSA-N 187.189 2.308 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)N(C)C1CCCC1 32901608 GEVXQPZOCJDSQG-SCZZXKLOSA-N 181.279 2.043 0 40 AEAB CC(=O)c1c(C)cccc1C=O 39071171 KCZHSDDLRYALJK-UHFFFAOYSA-N 162.188 2.010 0 40 AEAB O=C1NCCCC[C@@H]1c1ccccc1 39212403 NLCYUUFUDKEHDA-LLVKDONJSA-N 189.258 2.070 0 40 AEAB CC[C@H](Cc1ccsc1)C(=O)O 40377783 WNGRFTBLLRZJSR-MRVPVSSYSA-N 184.260 2.401 0 40 AEAB N#CNc1cccc(Br)c1 52832177 INKUFJVBSFNXFI-UHFFFAOYSA-N 197.035 2.342 0 40 AEAB CC[C@H](N)c1cnc(Cl)c(C)c1 72225868 KKIGHTHXMGIIKQ-QMMMGPOBSA-N 184.670 2.453 0 40 AEAB CSc1c(F)cc(C=O)cc1F 82612919 PGMIRFQOAYOMFF-UHFFFAOYSA-N 188.198 2.499 0 40 AEAB C[C@H]1[C@H](N)C[C@H]2C[C@H]1C2(C)C 100086755 VPTSZLVPZCTAHZ-FNCVBFRFSA-N 153.269 2.016 0 40 AEAB Nc1cccc2c1[C@@H]1CC[C@@H]2O1 100154602 JHILHWLHCSISQQ-IUCAKERBSA-N 161.204 2.175 0 40 AEAB CC[C@H]1NCCc2nc(C)sc21 218330895 JRIAXZGVBBHEFU-SSDOTTSWSA-N 182.292 2.048 0 40 AEAB CC(C)n1ncc2ccsc2c1=O 713555803 MEFNCNMHKRCOFV-UHFFFAOYSA-N 194.259 2.039 0 40 AEAB CN(C)[C@H]1C[C@@H]1c1ccccc1 1692745 PDXXWTJRNAWRQW-MNOVXSKESA-N 161.248 2.104 0 40 AEAB Cc1cccc(C)c1/C=C/C(=O)O 2504958 PSYYWEOURRGKCD-VOTSOKGWSA-N 176.215 2.401 0 40 AEAB C/C=C\C=C/C=C\C=C/C(=O)O 4901041 XJMGDZBZBKBSLJ-FUKINOADSA-N 164.204 2.316 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1ccc(F)cc1 20392323 HDAPNNIUBGXYGN-PPKCKEKNSA-N 180.222 2.310 0 40 AEAB COc1cc(N)c2ccccc2c1 34752684 DWDXXQHBIDECOI-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB COc1ccc2c(c1)CC[C@H](C)C2=O 38266480 ZTZCDPZRYPANDJ-QMMMGPOBSA-N 190.242 2.460 0 40 AEAB COc1ccc(-c2ccncn2)cc1 48523467 ZNAYEYLTNPJXOZ-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CN[C@H](C)/C=C/c1ccccc1F 70452927 VLNPKTKFAVTXGA-FCZSHJHJSA-N 179.238 2.447 0 40 AEAB O=C(O)c1cc2c(cc1Cl)NCC2 72266633 OHHNBXMUBNBHFI-UHFFFAOYSA-N 197.621 2.006 0 40 AEAB in-vitro Cc1ccc2c(C)noc2c1 77050250 HKNZBOPOGJYIIO-UHFFFAOYSA-N 147.177 2.445 0 40 AEAB COc1cc(Cl)c(C)cc1C=O 83227912 WQNNXHAFWUONAU-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB CCOc1cc([C@@H](C)O)ccc1OC 95637109 HEODDLYXMFYQES-MRVPVSSYSA-N 196.246 2.147 0 40 AEAB Cc1cc(O)c(CO)c(C)c1Cl 104391342 JGTPISQWICCNRI-UHFFFAOYSA-N 186.638 2.155 0 40 AEAB COC(=O)[C@H]1CC[C@H](C(F)(F)F)C1 256053984 ULEQXLLQKPYDSY-WDSKDSINSA-N 196.168 2.138 0 40 AEAB CCOC(=O)[C@@H]1CCCSCC1 259903601 XWXVBHDJEGLHBZ-MRVPVSSYSA-N 188.292 2.083 0 40 AEAB Cc1cc(-c2ccsc2)n[nH]1 3884435 CCQFACBCHAPXJS-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB COc1ccc(OC(C)C)c(C=O)c1 5522644 RHPBEIFTLFTUQZ-UHFFFAOYSA-N 194.230 2.295 0 40 AEAB CCC[C@@H](C)C[C@H](C)O 5837961 GUHWHNUGIGOSCN-SFYZADRCSA-N 130.231 2.194 0 40 AEAB endogenous,in-man Cc1nn(C)c(N)c1C1=CCCCC1 21147959 HVJDFZVZLQKEQT-UHFFFAOYSA-N 191.278 2.268 0 40 AEAB CCOC(=O)c1nc(C(C)C)cs1 22112554 IYWKKZAAUKWYNT-UHFFFAOYSA-N 199.275 2.443 0 40 AEAB in-vitro CCn1c(Cl)nc(C)c1C 22126154 MIRMSSTWFDJLPY-UHFFFAOYSA-N 158.632 2.173 0 40 AEAB CC(C)(C)NC(=O)OCC(F)(F)F 34529488 QGWDNKBUZREYMF-UHFFFAOYSA-N 199.172 2.073 0 40 AEAB in-vitro c1ccc(CNC2CCC2)cc1 34539880 KCAPTTPXCZRLTD-UHFFFAOYSA-N 161.248 2.329 0 40 AEAB in-vitro CN1C(=O)[C@]2(C)C=C[C@H]1c1ccccc12 39647270 UJLYUVKEQNRKTP-WCQYABFASA-N 199.253 2.027 0 40 AEAB CC[C@@](C)(N)c1nc(C)cs1 41059531 IENJVAGPJNDVCO-MRVPVSSYSA-N 170.281 2.035 0 40 AEAB in-vitro CCOc1cccc2c1CCC2=O 42228622 XXTUPOKBPOXOON-UHFFFAOYSA-N 176.215 2.214 0 40 AEAB Fc1c(Cl)ccc2[nH]ncc12 43220565 ZDIFAUCPRJGIJW-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB Cc1cc2ocnc2c(C)c1N 62498492 AFSWPPJSEIOBJP-UHFFFAOYSA-N 162.192 2.027 0 40 AEAB CCCNc1cc(C)c([C@H](C)N)cn1 72223214 PDSDTRBVCGSFEM-VIFPVBQESA-N 193.294 2.232 0 40 AEAB O[C@@H]1C[C@H]2CCNc3cccc1c32 96345830 JJRKVDANLUQQAM-GMSGAONNSA-N 175.231 2.023 0 40 AEAB FC(F)(F)OCCOC(F)(F)F 97436593 TVMAVQHAYKJLPS-UHFFFAOYSA-N 198.062 2.059 0 40 AEAB C1C[C@@H]2N=N[C@@H]1C2C1[C@@H]2CC[C@@H]1N=N2 100350334 WFGKJPCBBAJVGT-XAMCCFCMSA-N 190.250 2.212 0 40 AEAB O=C(O)[C@@H]1[C@@H]2C=Cc3ccccc3[C@H]21 104188943 OTXCMHYEZWZTPS-GMTAPVOTSA-N 186.210 2.128 0 40 AEAB Cc1csc(OC[C@H]2CCCO2)n1 585652787 WPLKKLBHFAPLNQ-MRVPVSSYSA-N 199.275 2.009 0 40 AEAB CCCc1nc2ccccc2c(=O)o1 341795 UXLGTGPMUITKPA-UHFFFAOYSA-N 189.214 2.141 0 40 AEAB biogenic CC[C@@H](C)C1CC1 1602834 INSSHDIMRIMVLZ-ZCFIWIBFSA-N 98.189 2.443 0 40 AEAB C[C@H]1C[C@H](C)OC2(CCCC2)O1 1693617 MLRVHGZYWWKPPB-IUCAKERBSA-N 170.252 2.471 0 40 AEAB CCCOP(O)OCCC 1724274 HTVLPWAWIHDCNM-UHFFFAOYSA-N 166.157 2.059 0 40 AEAB O=C(O)Cc1cccc2c1CCCC2 3846889 HBYIJKKZLCCVML-UHFFFAOYSA-N 190.242 2.193 0 40 AEAB CO[P@@](C)(=O)C(=O)C(C)(C)C 3849366 APUXXENPAAJGBZ-LLVKDONJSA-N 178.168 2.113 0 40 AEAB COCCNCc1ccc(C)cc1C 19881092 XVBYEGSCCNVPJR-UHFFFAOYSA-N 193.290 2.039 0 40 AEAB O=C(O)c1ncc(-c2ccccc2)o1 26420180 YULGUYOVJXOPLU-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB in-vitro N#CNc1cccc(Cl)c1 34604203 DCMFSSNEAKEHAM-UHFFFAOYSA-N 152.584 2.233 0 40 AEAB CCOCCN[C@H](C)[C@H](C)CC 36228312 GCCLZTSNJSKUKK-NXEZZACHSA-N 173.300 2.047 0 40 AEAB CCOC(=N)Cc1ccccc1OC 40907429 IVPVMGALYXBWKV-UHFFFAOYSA-N 193.246 2.251 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2CN)cc1 41167682 LHTPQIPFVUFAOJ-MNOVXSKESA-N 161.248 2.057 0 40 AEAB CN[C@H]1CCCc2ccc(OC)cc21 54742153 BANZPNLDKYYYIN-LBPRGKRZSA-N 191.274 2.292 0 40 AEAB O=C(O)c1ccc(C2CCC2)nc1 82398432 SSLLIMVFGWNYMQ-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB Cc1ccccc1C1([C@H](C)O)CC1 84333237 XZIOAVRZDABYJG-JTQLQIEISA-N 176.259 2.407 0 40 AEAB CC(C)(C)C(C)(C)CO[N+](=O)[O-] 86865003 USRAVSDOQDCJAI-UHFFFAOYSA-N 175.228 2.267 0 40 AEAB CCCN1Cc2cc[nH]c2C[C@H]1C 260825806 DTPVFSSPKAZWFZ-SECBINFHSA-N 178.279 2.171 0 40 AEAB CC[C@H](C)OCc1ccnn1CC 408715823 FHKMDXXRIYXUNB-VIFPVBQESA-N 182.267 2.218 0 40 AEAB Cc1cc(C)cc(N[C@@H]2CC[C@H]2O)c1 585298891 QBSKZMSGKOVLCQ-VXGBXAGGSA-N 191.274 2.239 0 40 AEAB Cc1cc2cccc[n+]2cc1C 967222 QVNHAXUJQLMCQP-UHFFFAOYSA-N 158.224 2.042 0 40 AEAB Nc1ccc2c3c(ccc(N)c13)CC2 1510591 VIKZWLRCJKGXCK-UHFFFAOYSA-N 184.242 2.103 0 40 AEAB CCOC[C@@H](C)C(OCC)OCC 2046376 PUVORSXETVEDHG-SECBINFHSA-N 190.283 2.058 0 40 AEAB Cc1nnc(C)c2c(C)[nH]c(C)c12 2481904 NXUVOVYSWCEJGN-UHFFFAOYSA-N 175.235 2.192 0 40 AEAB OCCc1ccc(Cl)c(F)c1 15441145 RHMNOCNLOOZTDK-UHFFFAOYSA-N 174.602 2.014 0 40 AEAB Cc1ccc([C@H]2C[C@H]2[C@@H](C)N)cc1 20392256 ZANPYCAOZGHCPT-ADEWGFFLSA-N 175.275 2.446 0 40 AEAB Nc1cnccc1Nc1ccccc1 20584609 FVUVDAATDDOHKA-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB CCC(=N)NCc1ccccc1 39136018 CBOYJFTZBXFGRZ-UHFFFAOYSA-N 162.236 2.163 0 40 AEAB CCN[C@H](C)c1nc2ccccc2[nH]1 49754107 QQFBWKHCQKMZBX-MRVPVSSYSA-N 189.262 2.233 0 40 AEAB NCc1cc2ccc(Cl)cc2[nH]1 82635111 WWVAAHJCJQMGKD-UHFFFAOYSA-N 180.638 2.280 0 40 AEAB CCOC(=O)/C=C/c1ccc(CC)o1 84818075 HPGKTTBLGMWVCF-BQYQJAHWSA-N 194.230 2.418 0 40 AEAB Cc1ccc2cc(C)[nH]c(=O)c2c1 96509534 NRPABXWYNROARU-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB C[C@H](NN)c1cccc(Cl)c1F 104570094 ZIVKZLQLVJRQIG-YFKPBYRVSA-N 188.633 2.003 0 40 AEAB COc1c(C=O)ccc(Cl)c1F 108365994 CPTCARQGVGJMHA-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB O=C1CCCCC(O)CCCC1 393267 RTDSZYZNHUFABG-UHFFFAOYSA-N 170.252 2.051 0 40 AEAB O=C1OCC/C1=C/c1ccsc1 1715292 MKODOOPMMDQWPZ-YVMONPNESA-N 180.228 2.078 0 40 AEAB CC[C@H](CN(C)C)C(=O)c1ccco1 3954025 UWPCGWBXYXTHIU-SECBINFHSA-N 195.262 2.050 0 40 AEAB in-vitro Cc1ccccc1/C=C\C(=O)O 6090444 RSWBWHPZXKLUEX-SREVYHEPSA-N 162.188 2.093 0 40 AEAB O=C(O)CCCCCN1CCCCC1 34769375 LDZAHSDPMWUVET-UHFFFAOYSA-N 199.294 2.117 0 40 AEAB COc1cccc([C@@](C)(O)C2CC2)c1 37462804 SJBQIOXKBAENNG-LBPRGKRZSA-N 192.258 2.313 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1ccccc1 62713811 PLLJUHLZXFKICU-INTQDDNPSA-N 162.232 2.171 0 40 AEAB Fc1cccc(C[C@H]2CCCN2)c1F 69841684 JKXMEQNXDHFOQP-SECBINFHSA-N 197.228 2.259 0 40 AEAB Cc1cccc(/C=C/C(=O)O)c1F 75902117 HPEPIBONYYMQPS-AATRIKPKSA-N 180.178 2.232 0 40 AEAB C=CC(=O)N[C@H]1CCC[C@@H](CC)C1 82848300 IXDCQHMHKNLNOK-ZJUUUORDSA-N 181.279 2.257 0 40 AEAB Fc1cccc2scnc12 89195220 ALBKFIJBIPPCPS-UHFFFAOYSA-N 153.181 2.435 0 40 AEAB O=Cc1cc2nc(Cl)ccc2[nH]1 669370460 LDTSBVSPLUCNAJ-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB COc1cc2c(cc1OC)N=CCC2 1407182 HQQKWPCPZKVOKB-UHFFFAOYSA-N 191.230 2.352 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 4410312 RGVQNSFGUOIKFF-RMPHRYRLSA-N 192.258 2.150 0 40 AEAB CCCNC(=O)c1ccc(C)cc1 4671419 MEKGGTFUDJLKHR-UHFFFAOYSA-N 177.247 2.135 0 40 AEAB CC[C@H](C)C(=O)Nc1cccnc1 5569107 NRNOTFVMXALQDE-QMMMGPOBSA-N 178.235 2.066 0 40 AEAB CC[C@H](C)[C@H](CC)OC(C)=O 5925379 IAGFRJOWIZRHRV-CBAPKCEASA-N 158.241 2.374 0 40 AEAB CCOc1ccc(COC)cc1C=O 6677889 OFTZLKMSHWHVPO-UHFFFAOYSA-N 194.230 2.044 0 40 AEAB N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 12504797 FFROQSBSJYRALS-OPRDCNLKSA-N 153.269 2.304 0 40 AEAB in-vitro CNC[C@@H](OC(C)C)c1ccccc1 32628378 QRTAWUDOYVLNLY-GFCCVEGCSA-N 193.290 2.372 0 40 AEAB in-vitro CC(C)S[C@@H]1CCCC[C@H]1O 37697397 FWTVWXTZCDQSAU-RKDXNWHRSA-N 174.309 2.432 0 40 AEAB in-vitro Cc1cccc(OC[C@@H]2CCOC2)c1 70234488 CIPWNXFLCZBHPK-LLVKDONJSA-N 192.258 2.410 0 40 AEAB CCOC(=O)/C=C1\C[C@@H]2CCC[C@H]12 90463207 XVKISQXABFNCPF-CFHQGVHJSA-N 180.247 2.296 0 40 AEAB CC[C@@H](O)Cc1cccc(F)c1C 96543555 QIYIEWCVMLBTPE-SNVBAGLBSA-N 182.238 2.448 0 40 AEAB C[C@]1(C(=O)O)C[C@]12C[C@@]2(C)C1CC1 102667556 IPEYBUVMPMYREQ-AXFHLTTASA-N 180.247 2.287 0 40 AEAB CC1(C)CCc2ncccc2[C@@H]1N 107408557 QYEDVOBFRHTEKC-JTQLQIEISA-N 176.263 2.054 0 40 AEAB C[C@H]1Cc2c(N)ccc(Cl)c2O1 144956474 BAFBAZGENRDKRM-YFKPBYRVSA-N 183.638 2.246 0 40 AEAB Fc1cncnc1Nc1ccccc1 146298999 IDXXDNYBVUHCGP-UHFFFAOYSA-N 189.193 2.359 0 40 AEAB Cc1cncc(N[C@H]2CCC[C@H]2F)n1 307371501 UCSICDUSJMIXPM-BDAKNGLRSA-N 195.241 2.088 0 40 AEAB CCC(C)(CC)NC1CSC1 307638310 YBUTZGYKYXBWMR-UHFFFAOYSA-N 173.325 2.270 0 40 AEAB CCCOC(=O)CCSCC 1586802 IDFKQOMCLOEQBB-UHFFFAOYSA-N 176.281 2.083 0 40 AEAB CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1N 2572332 CBYXIIFIKSBHEY-QXFUBDJGSA-N 153.269 2.160 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)OC(=N)N1C 4777926 AINPTMZQNYUGDW-PSASIEDQSA-N 190.246 2.013 0 40 AEAB O=C(O)CCNc1cccc(Cl)c1 20133716 YHXKNYLHVMSFKC-UHFFFAOYSA-N 199.637 2.227 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1cccc(F)c1 20594612 DBBABYOHPNDKJL-AVPPRXQKSA-N 179.238 2.276 0 40 AEAB CCCCN(C)CC[C@@H]1CCCCN1 26516784 PSLHBKKHZKMUKL-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB C[C@H](C(=O)O)c1ccc(F)cc1F 40740229 MUQVSIADQYTHLW-YFKPBYRVSA-N 186.157 2.153 0 40 AEAB in-vitro CC[C@H](CN)c1cccc(F)c1 41168138 QFDWTWTWCORADZ-MRVPVSSYSA-N 167.227 2.278 0 40 AEAB CNC[C@@H]1C[C@]1(C)c1cccs1 54589247 SQENMZMZVXIFNY-WPRPVWTQSA-N 181.304 2.245 0 40 AEAB Cc1cc(F)ccc1[C@H]1C[C@@H]1CO 70452835 SKSAHXJEVOUDSU-KCJUWKMLSA-N 180.222 2.230 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@H]1CO 70452836 SKSAHXJEVOUDSU-GZMMTYOYSA-N 180.222 2.230 0 40 AEAB CC1(C)CN[C@@H]2CCCC[C@@H]21 76589737 FYIBXGADAOXNGQ-DTWKUNHWSA-N 153.269 2.175 0 40 AEAB Clc1ccnc(-c2cncs2)n1 87572379 PSWZKIHRSOFWEV-UHFFFAOYSA-N 197.650 2.254 0 40 AEAB FC(F)=C1OC(F)(F)C(F)(F)O1 113101139 FECGARFQHWWXCR-UHFFFAOYSA-N 194.030 2.284 0 40 AEAB Cc1cc(Cl)nc(Cl)c1O 167216762 OYZSJXBJSJATNS-UHFFFAOYSA-N 178.018 2.402 0 40 AEAB CC(C)CO[C@H]1CN[C@H](C(C)C)C1 217858278 JIFCDKXNNDWKEU-MNOVXSKESA-N 185.311 2.046 0 40 AEAB CCCCCC1=C[C@H](O)[C@H](O)CC1 221787813 XRHUKZJFVJUFDC-MNOVXSKESA-N 184.279 2.009 0 40 AEAB biogenic,in-vitro CCCCCC1=C[C@@H](O)[C@H](O)CC1 221787858 XRHUKZJFVJUFDC-GHMZBOCLSA-N 184.279 2.009 0 40 AEAB biogenic,in-vitro O[C@@H]1CNc2c(ccc3ccccc23)C1 266663 WKJMQLMWPMZUQH-NSHDSACASA-N 199.253 2.169 0 40 AEAB in-vitro c1ccc([C@@H]2N[C@@H]2c2ccccn2)cc1 1611056 KNCKOQMZGIMLHA-QWHCGFSZSA-N 196.253 2.467 0 40 AEAB CC(C)(C)[C@@H](C(=O)O)n1cccc1 5383697 RALVPYYBKMOWSL-MRVPVSSYSA-N 181.235 2.160 0 40 AEAB CCOc1ccc([C@@H](C)O)cc1 12506368 GKGQWBJLOYXULB-MRVPVSSYSA-N 166.220 2.139 0 40 AEAB in-vitro CCCC[C@@H](O)Cc1ccccn1 15781937 YSSBADNWEDTEEQ-LLVKDONJSA-N 179.263 2.175 0 40 AEAB in-vitro Cc1snc2sc(C(=O)O)cc12 20440015 QNXUMLLJJBBQOI-UHFFFAOYSA-N 199.256 2.364 0 40 AEAB CO[C@@H](C)c1ccc(O)cc1 39629414 LJZOJVVMYQTORT-ZETCQYMHSA-N 152.193 2.100 0 40 AEAB CCO[C@H](CN)c1ccccc1Cl 43053548 AGLPGTKYTBAJOZ-SNVBAGLBSA-N 199.681 2.376 0 40 AEAB Cc1cccc(-c2cc(O)on2)c1 71976575 BJXAOUHYLKREJY-UHFFFAOYSA-N 175.187 2.356 0 40 AEAB C[C@@H]1Cc2c(F)cc(F)cc2C1=O 83138123 VHFPRJDKCGMOCA-RXMQYKEDSA-N 182.169 2.340 0 40 AEAB CCCc1cccc(C(=O)O)c1 83962950 GIFHXKJTAILWRE-UHFFFAOYSA-N 164.204 2.337 0 40 AEAB C[C@H]1C[C@@H]1COc1cccc(N)c1 85391674 FGKSZIXQCKFVBB-DTWKUNHWSA-N 177.247 2.304 0 40 AEAB COc1cnc2ccnc(Cl)c2c1 95743278 WYWQIWOJVWQSHI-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB C[C@H](Oc1cccc(N)c1)C1CC1 96526660 ONVNCMSBFGYTAI-QMMMGPOBSA-N 177.247 2.446 0 40 AEAB CC(=O)[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100221026 GAFUMFKPSJECBC-SBMIAAHKSA-N 194.274 2.217 0 40 AEAB CCCCCC1=CCNCC1 104514698 CWOLDHVXMOYZHK-UHFFFAOYSA-N 153.269 2.486 0 40 AEAB C[C@H]1C=Nc2ccccc2C1=O 218604152 HBVLSOIOJIDYCK-ZETCQYMHSA-N 159.188 2.221 0 40 AEAB CCCCNCc1cn(CC)nc1C 256050561 FNGPSSDWJNETTE-UHFFFAOYSA-N 195.310 2.101 0 40 AEAB CC(C)[C@@H]1Nc2ccccc2C[C@@H]1O 257198111 TUSUGHVPMSUOEM-RYUDHWBXSA-N 191.274 2.040 0 40 AEAB CC(=O)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 1775995343 OYQOSXQLIUUDHJ-RYUDHWBXSA-N 191.274 2.250 0 40 AEAB Nc1[nH]nc(-c2ccccc2)c1Cl 376411 IOIPSHYTEXGVBT-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB CC(C)(C)CNC(C)(C)C 1698117 JPTZOFZNRFPMPG-UHFFFAOYSA-N 143.274 2.421 0 40 AEAB CCCCN(C=O)c1ccccc1 1717520 QPVBEECXBFAHRA-UHFFFAOYSA-N 177.247 2.450 0 40 AEAB CC[C@@H]1CC[C@@H](CC)C1=O 1758460 CIISROPQPGGRTG-HTQZYQBOSA-N 140.226 2.402 0 40 AEAB CC(=O)[C@@H](C)Oc1ccc(C)cc1 3134316 FKHUIFCJAZJDLS-SNVBAGLBSA-N 178.231 2.351 0 40 AEAB CCCCCNC(=O)c1ccco1 5308780 WOFOKONYZCFKNF-UHFFFAOYSA-N 181.235 2.200 0 40 AEAB CC[C@@H](N)c1ccc2c(c1)C[C@H](C)O2 11729952 ZZHKIYFEXZSVMA-GZMMTYOYSA-N 191.274 2.420 0 40 AEAB C/C=C\C(=O)OCCCCC 17313663 PWYYERNADDIMJR-DAXSKMNVSA-N 156.225 2.296 0 40 AEAB CC[C@@H]1S[C@H](C)C[C@@H](O)[C@@H]1C 22015459 DMTMCTVSIABXHQ-XAVMHZPKSA-N 174.309 2.287 0 40 AEAB Cc1ccc(-c2ncccn2)cc1 26544517 YQHSRAQHJSBAEO-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB C[C@@H]1C[C@@H](N[C@@H](C)CO)CC(C)(C)C1 35602585 SSQNAQHRWHEJPL-OUAUKWLOSA-N 199.338 2.172 0 40 AEAB FC(F)(F)c1nsc(Cl)n1 38540965 MCZJFFUPCJJZSD-UHFFFAOYSA-N 188.561 2.210 0 40 AEAB in-vitro Cc1cc2ccc(C=O)cc2[nH]1 45793644 JWNMCDWTLBJSSF-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB CC[C@H](OCCN)c1ccc(C)cc1 72220036 ATTXLEHAASECGR-LBPRGKRZSA-N 193.290 2.421 0 40 AEAB FC(F)(F)c1ncncc1Cl 82046512 WFWGCIMUOLNTDL-UHFFFAOYSA-N 182.532 2.149 0 40 AEAB NC1(c2cc(F)ccc2F)CCC1 82875500 KIIUOMSYACKKHJ-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB CCOC(=O)C=C(SC)SC 95829649 JJORKHOIYUBGBD-UHFFFAOYSA-N 192.305 2.117 0 40 AEAB CC(C)c1cnc(Cl)cc1N 96135470 JFCVXDAWPPGEQF-UHFFFAOYSA-N 170.643 2.441 0 40 AEAB COc1ccc(C(F)F)cn1 107267570 ARPUHBOIOOYJOY-UHFFFAOYSA-N 159.135 2.028 0 40 AEAB Oc1ccccc1NCC(F)(F)F 140465337 VSHULQHHEFRIQV-UHFFFAOYSA-N 191.152 2.366 0 40 AEAB Cc1cc(Cl)cnc1C(C)(C)O 213225552 DWIZMFMBGFWEFY-UHFFFAOYSA-N 185.654 2.271 0 40 AEAB C[C@H]1C[C@@H]2[C@@H](CC(=O)O)CCC[C@H]2O1 225763734 UUYDLYHIZPEQGQ-SGIHWFKDSA-N 198.262 2.055 0 40 AEAB CCOc1ccc2c(c1)nc(C)n2C 501050 YDZOOJXJCJIWRF-UHFFFAOYSA-N 190.246 2.280 0 40 AEAB CSc1ccccc1C(=O)N(C)C 571720 FKCGUXZUWNOYIP-UHFFFAOYSA-N 195.287 2.110 0 40 AEAB CCc1ccc(/C=C/C(=O)OC)cc1 1396172 QIOWPRYONMOYMW-CMDGGOBGSA-N 190.242 2.435 0 40 AEAB O=C(O)/C=C/Sc1ccccc1 1492968 QCLSYKCZWZYPIX-VOTSOKGWSA-N 180.228 2.377 0 40 AEAB in-vitro CCN(CC)CCCc1ccccn1 1675461 XRFFIVLATMDQQS-UHFFFAOYSA-N 192.306 2.356 0 40 AEAB c1ccc(-n2nnc3c2CCCC3)cc1 1720249 YYUSBJMBNSPUMN-UHFFFAOYSA-N 199.257 2.146 0 40 AEAB CC(=O)[C@H](C)Oc1ccc(C)cc1 3134315 FKHUIFCJAZJDLS-JTQLQIEISA-N 178.231 2.351 0 40 AEAB CC(C)(C)[C@@H]1C(=O)N1C(C)(C)C 5124865 CEPIDWHUQBLHJH-RGENBBCFSA-N 169.268 2.042 0 40 AEAB CC(=O)[C@@H]1CCCC[C@@H]1C 6037532 VZELQXKHIHNPLU-IONNQARKSA-N 140.226 2.402 0 40 AEAB O=C(NC1CCCCC1)C1CCC1 12921990 AGKWHGDRIIUSEI-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB Nc1ccccc1NCC(F)(F)F 34939600 NFSPFOSYVVXQNU-UHFFFAOYSA-N 190.168 2.243 0 40 AEAB in-vitro Cc1cc(Cl)c(O)c(C)n1 39125469 QWXYCUYAVXZWOW-UHFFFAOYSA-N 157.600 2.057 0 40 AEAB Nc1ccc(F)c(OC(F)F)c1 47203256 LCUDKUYPTGBBSC-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB O=C(O)[C@@H]1[C@@H](c2ccccc2)C1(F)F 68577138 ZJTJSILEHUGFMC-SFYZADRCSA-N 198.168 2.120 0 40 AEAB in-vitro Fc1ccc(C[C@@H]2CCCN2)c(F)c1 69841610 JGDPWTVQVLPFSB-JTQLQIEISA-N 197.228 2.259 0 40 AEAB CCOc1ccc(F)cc1[C@H](C)O 71464773 KHFZHSUGVWGZMW-ZETCQYMHSA-N 184.210 2.278 0 40 AEAB C=Cc1cnc(N(C)CC)c(C)c1 72222210 XLFRQECLAPOZBH-UHFFFAOYSA-N 176.263 2.489 0 40 AEAB CC(=O)O[C@H]1CC/C=C/CCC1 100227612 QWGXPNSOYZOCHH-PBKGFPTLSA-N 168.236 2.438 0 40 AEAB CCOc1cccc(O)c1C(=O)CC 106679940 KQXMMXQPMFRQSU-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB Oc1ccc(OCC(F)F)c(F)c1 169795932 IUDABIQTQFSZJK-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB Cn1c(C=O)cc2nc(Cl)ccc21 213812961 FBUHMLQRXYSRFU-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB CCn1c(C)nc2ccccc21 1473035 IPNPFISPYWNXBR-UHFFFAOYSA-N 160.220 2.365 0 40 AEAB CCC1=[N+](C)C(C)(C)C[C@H](C)O1 1619149 QDMMWWRVIYPKGP-QMMMGPOBSA-N 170.276 2.025 0 40 AEAB Cc1sc(C)c2c1CS(=O)C2 2026867 ATTIDGJEEJUUOF-UHFFFAOYSA-N 186.301 2.127 0 40 AEAB CC(=O)C(F)(F)[C@H](F)C(F)(F)F 2530869 XHYIGFFINCTUHK-VKHMYHEASA-N 194.074 2.111 0 40 AEAB O=c1cc[nH]c(-c2ccccc2)c1 2598990 HMNHOVLVFACRNY-UHFFFAOYSA-N 171.199 2.042 0 40 AEAB c1cncc([C@@H]2CCCCCN2)c1 3734849 BELIZRHOJQZKIU-NSHDSACASA-N 176.263 2.286 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@@H](CCO)[C@@H]1C2 4353215 RCRVMCSPZAMFKV-GUBZILKMSA-N 168.280 2.441 0 40 AEAB C/C(=C/CO)c1ccccc1 5132199 GASLYRXUZSPLGV-CLFYSBASSA-N 148.205 2.082 0 40 AEAB Cc1cc(N)n(CC2CCCCC2)n1 6645216 SOMBQJZNVNRUNK-UHFFFAOYSA-N 193.294 2.354 0 40 AEAB in-vitro CCN[C@@H](C)c1cccc(OC)c1 19476442 YJMLYZPWDDIIIM-VIFPVBQESA-N 179.263 2.366 0 40 AEAB c1nc2c([nH]1)CCCCCC2 21366447 NISVEPYYTRFJBN-UHFFFAOYSA-N 150.225 2.069 0 40 AEAB CCN(CC)[C@H](CN)c1ccsc1 22173553 LMACEHBBGMXZMU-SNVBAGLBSA-N 198.335 2.090 0 40 AEAB O=C(O)c1cc(O)cc2ccccc12 31517902 OCISOSJGBCQHHN-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB Cc1ccc(OC(C)C)cc1N 32006330 ZWCXUSBRKRTYFL-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB in-vitro C=CC(=O)Nc1ccc(F)cc1F 35219959 LYVPSMRHONPMRW-UHFFFAOYSA-N 183.157 2.089 0 40 AEAB Cn1cc(C=O)c(C2CCCCC2)n1 37367196 NHZZPDWAOXTGKW-UHFFFAOYSA-N 192.262 2.280 0 40 AEAB in-vitro O[C@H](Cc1ccccc1)c1cccnc1 37464739 JCSWRCJGPHOWJL-CYBMUJFWSA-N 199.253 2.358 0 40 AEAB in-vitro Cc1cc2c(F)nccc2[nH]1 44713108 NALARTQSVBBUQJ-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCCNCc1ccnn1CC(C)C 70708874 ZKEGRUHSOHGTGK-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB Cc1cc([C@@H](C)N)cc(C)c1F 71373473 MBSSBFUSRJJSCI-MRVPVSSYSA-N 167.227 2.462 0 40 AEAB in-vitro c1cnc2c(c1)CCC[C@H]2NC1CC1 83823713 DPCMPFLXANRCAX-LLVKDONJSA-N 188.274 2.211 0 40 AEAB CCCNC[C@H]1CC[C@@H]1C 85632522 MBISYTDUPYJITN-DTWKUNHWSA-N 141.258 2.032 0 40 AEAB CC[C@H](O)Cc1cc(F)ccc1OC 96543510 VPDVQNIMKPCOMW-JTQLQIEISA-N 198.237 2.148 0 40 AEAB CC[C@@H](O)Cc1cc(F)ccc1C 96543519 VXZICJMKRUDGJJ-LLVKDONJSA-N 182.238 2.448 0 40 AEAB Cc1scnc1C(F)(F)F 199563751 FKUNRNOGNUYOQJ-UHFFFAOYSA-N 167.155 2.470 0 40 AEAB FC1CCC2(CCCNC2)CC1 212488676 DNTQXWFIGPMCAF-UHFFFAOYSA-N 171.259 2.268 0 40 AEAB Cc1cccc(N[C@H]2CCC[C@@H]2N)c1 225719389 BCCXCFYFTDCMKA-RYUDHWBXSA-N 190.290 2.287 0 40 AEAB CCOC(=O)CC(C)(C)C1CC1 1691975 ACGQDBDPBDDCMH-UHFFFAOYSA-N 170.252 2.376 0 40 AEAB c1cncc(-c2nc3ncccc3o2)c1 16429968 UPOYWJHTVBIQTQ-UHFFFAOYSA-N 197.197 2.285 0 40 AEAB CCn1c(CC(C)C)n[nH]c1=S 18115386 DLSIJZNEPJMFIM-UHFFFAOYSA-N 185.296 2.159 0 40 AEAB C[C@@H](N)CCc1ccccc1F 28313691 PCVGTQIIFTVRGT-MRVPVSSYSA-N 167.227 2.106 0 40 AEAB C[N+](C)(C)/C=C\C(=O)c1ccccc1 31561201 PCFOCOYJFHTSOM-KTKRTIGZSA-N 190.266 2.089 0 40 AEAB CCC(CC)C(=O)c1ncco1 43210542 GYDJEWMQQJORFZ-UHFFFAOYSA-N 167.208 2.294 0 40 AEAB CCSc1ccnc(Cl)n1 51850480 ZWZJMYWIAWMFRC-UHFFFAOYSA-N 174.656 2.242 0 40 AEAB CC(C)(C)O[C@@H]1CCC[C@@H](N)C1 66348052 QACQAAPXDRKMNZ-RKDXNWHRSA-N 171.284 2.071 0 40 AEAB O=C(O)c1cc(C2CCCC2)on1 83822562 KGTFQUOPSNNCTE-UHFFFAOYSA-N 181.191 2.030 0 40 AEAB Cc1nn(C(C)C)c(C)c1S 95095578 OBFRPHJPWLEYDR-UHFFFAOYSA-N 170.281 2.370 0 40 AEAB Cc1cccc(Cl)c1CC(=O)O 95934366 DHGFNRCKKXLLDC-UHFFFAOYSA-N 184.622 2.276 0 40 AEAB in-vitro N[C@H]1C[C@H]1[C@@H]1C[C@@H]1c1ccccc1 96509515 SVBHPJJITICONB-WYUUTHIRSA-N 173.259 2.137 0 40 AEAB O=C1CCC[C@H]2c3ccccc3N[C@H]12 100491428 CQMLTSHTBPUSJD-CABZTGNLSA-N 187.242 2.317 0 40 AEAB NC[C@]12CCC[C@H]1[C@H]1CC[C@H]2C1 136614985 ARWZOMADXPOLDP-NAKRPEOUSA-N 165.280 2.162 0 40 AEAB COC(=O)c1c(C)csc1C 149782513 MUHOWMSOHAQHBH-UHFFFAOYSA-N 170.233 2.152 0 40 AEAB CCCC[C@H]1C[C@@H](OCC2CC2)CN1 217866357 RIUMMKKQAUUCDG-NWDGAFQWSA-N 197.322 2.334 0 40 AEAB CCCN1CCc2cc(C=O)ccc21 4384348 YLBBFZCHWQZXGQ-UHFFFAOYSA-N 189.258 2.272 0 40 AEAB CCn1c(C(C)=O)nc2ccccc21 5285551 ZJXRRZIIMLVQCB-UHFFFAOYSA-N 188.230 2.259 0 40 AEAB in-vitro CC(=O)[C@H]1C[C@H]1c1cccs1 5383405 KQFRWDSOHCFHFQ-HTQZYQBOSA-N 166.245 2.441 0 40 AEAB COc1ccc(N)cc1-n1cccc1 8701548 OYCBUKYFEQPYDF-UHFFFAOYSA-N 188.230 2.068 0 40 AEAB CCC[C@H](C)NN[C@H](C)CCC 19167442 SAWUZIDHLBHWDT-AOOOYVTPSA-N 172.316 2.458 0 40 AEAB C1CCN=C([C@H]2CCCNC2)CC1 22115652 RUDIERZPFTUEKK-JTQLQIEISA-N 180.295 2.001 0 40 AEAB COc1ccc([C@H](C)O)cc1C 32006380 NATDHZQROBIOSH-QMMMGPOBSA-N 166.220 2.057 0 40 AEAB C[C@H](N)c1nc2c(Cl)cccc2[nH]1 37443684 ZPVCOMBCOFNOPF-YFKPBYRVSA-N 195.653 2.236 0 40 AEAB CN[C@H](C)CCc1ccccc1F 38000986 MRLBCWSOGFGALZ-SECBINFHSA-N 181.254 2.366 0 40 AEAB CC(C)C[C@@H](N)c1ccccc1N 65734253 SDYJLRMNAPWVII-LLVKDONJSA-N 178.279 2.315 0 40 AEAB in-vitro CCc1ccc([C@H](C)OCCN)cc1 71506482 DJXCTWJHPLFFLI-JTQLQIEISA-N 193.290 2.285 0 40 AEAB C=Cc1ccc(NC2CC2)nc1 72225708 AZHRVRCGPBJNEC-UHFFFAOYSA-N 160.220 2.299 0 40 AEAB COc1ccc(OC)c2cnccc12 75251749 AFVZHJWOFYVPRE-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB Cc1cnc2cccc(F)c2n1 98175261 GAQOWEVHMNTXIE-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB CC(C)[C@]12CC(=O)[C@H](C)[C@@H]1C2 100582767 USMNOWBWPHYOEA-WEDXCCLWSA-N 152.237 2.258 0 40 AEAB endogenous,in-man Oc1cccc(F)c1OCC(F)F 169795931 IAKUWNPHPDZOHA-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB CCC[C@@H]1CC[C@H]2C[C@@H]2C1=O 213575285 UHIUJVJOGYJBSY-VGMNWLOBSA-N 152.237 2.402 0 40 AEAB CO/C=C\C(C)(C)C 225562076 SUWGYCDNYGAGKE-WAYWQWQTSA-N 114.188 2.193 0 40 AEAB CCn1ncc(NCC(C)C)c1C 256049722 BCZDBFDKSVGOTR-UHFFFAOYSA-N 181.283 2.279 0 40 AEAB CCCCNc1cn(CCF)nc1C 256053834 TVYJFYLOBRVYED-UHFFFAOYSA-N 199.273 2.373 0 40 AEAB c1cc2occc2c(N2CCC2)n1 1163532332 BOGROLSQMJRTMA-UHFFFAOYSA-N 174.203 2.038 0 40 AEAB Cc1ccc(-c2c(C)n[nH]c2N)cc1 12880096 FIQXGADANMRLKW-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB Clc1ccccc1[C@H]1CO1 19730649 RTPJBMWUVSTBPC-MRVPVSSYSA-N 154.596 2.411 0 40 AEAB in-vitro NCc1nc2cc(Cl)ccc2s1 19815126 VFULOPFTUQAWMP-UHFFFAOYSA-N 198.678 2.408 0 40 AEAB in-vitro CC(C)N1Cc2ccccc2C1=N 20078751 WCLXIOVCPOADEM-UHFFFAOYSA-N 174.247 2.236 0 40 AEAB CCC(=O)CC(=O)c1ccc(C)o1 20375694 KONCXSIPIVUEAA-UHFFFAOYSA-N 180.203 2.140 0 40 AEAB C[C@H]1[C@H](c2ccccc2)OCCN1C 22010387 MFOCDFTXLCYLKU-CMPLNLGQSA-N 191.274 2.078 0 40 AEAB fda O=C(NCc1ccsc1)C1CCC1 38586105 OGZBZCGMSUYZLC-UHFFFAOYSA-N 195.287 2.164 0 40 AEAB COc1ccc(-n2ccnc2C)cc1 39292744 GMTFWFRCTPYXAW-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB CC(C)Cc1ncc(C=O)s1 40996399 XUPKKEPKKCJOBI-UHFFFAOYSA-N 169.249 2.154 0 40 AEAB CC[C@H](C)CNCCN1CCCCC1 49574713 REGCCNXDSAKJHP-LBPRGKRZSA-N 198.354 2.108 0 40 AEAB CC(=O)Oc1c(C)[nH]c2ccccc12 68590574 QBVPAQSESBLZEM-UHFFFAOYSA-N 189.214 2.402 0 40 AEAB O=Cc1ccoc1C(F)(F)F 76594641 YXTDGHBAEUOQLG-UHFFFAOYSA-N 164.082 2.111 0 40 AEAB CN[C@@H](C)c1ccn(C(C)C)c1 78405838 ZBYPDMDKPJJTTM-VIFPVBQESA-N 166.268 2.349 0 40 AEAB C[C@H](CO)c1ccccc1Cl 78946178 XQTCGNGYRGOUJB-SSDOTTSWSA-N 170.639 2.436 0 40 AEAB Nc1ccccc1C(=O)CC1CC1 82999759 RDERVJPQAQMGIH-UHFFFAOYSA-N 175.231 2.252 0 40 AEAB CC1(C)C(=O)C[C@H]1Oc1ccccc1 85504114 RYZGTHNBUVZXMV-LLVKDONJSA-N 190.242 2.433 0 40 AEAB in-vitro C[C@H](C1CC1)n1ncc(N)c1Cl 95097511 WBLSBNNKJDVCED-RXMQYKEDSA-N 185.658 2.090 0 40 AEAB O=Cc1nc(-c2ccc(F)cc2)co1 108277617 BHXQNICBHOKMNM-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB in-vitro Cc1cc(CN)cn1C1CCCC1 223750541 ZIDZGWUCWWZDSY-UHFFFAOYSA-N 178.279 2.370 0 40 AEAB O=C1CCCC[C@@H]1C1(O)CCCCC1 6780609 AERVJOBGBMEFDV-JTQLQIEISA-N 196.290 2.441 0 40 AEAB Fc1ccnc(F)c1Cl 14982361 ALWGESCEYWGLQF-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB Cc1ccc(C)c(C(=O)N(C)C)c1 34382450 XSXQTEURGSBFRL-UHFFFAOYSA-N 177.247 2.005 0 40 AEAB Nc1ccc(NC2CCCC2)nc1 36047783 JHLKMVHFZJPVIA-UHFFFAOYSA-N 177.251 2.018 0 40 AEAB in-vitro CSc1ccc(N)cc1F 37194547 WVMOEJCBXYTAAU-UHFFFAOYSA-N 157.213 2.130 0 40 AEAB in-vitro Brc1ccnc(C2CC2)n1 44117042 ALAVWDPEXFVTEU-UHFFFAOYSA-N 199.051 2.117 0 40 AEAB O=C(O)C[C@H]1C=Cc2ccccc21 57935749 PTUSXMWNCXRKAX-SECBINFHSA-N 174.199 2.272 0 40 AEAB CC1=NC(C)(C)C[C@H]2CC[C@@H](O)[C@@H]12 61965904 VYWRHLTWKXDAGS-BBBLOLIVSA-N 181.279 2.017 0 40 AEAB Nc1nsc2cc(F)ccc12 67175719 JGMSSUGLZOIFAK-UHFFFAOYSA-N 168.196 2.018 0 40 AEAB CNCc1cc(Cl)ccc1C 82529193 OBSUTIHBJMOOTE-UHFFFAOYSA-N 169.655 2.368 0 40 AEAB Cc1cc(C)c([C@@H](C)NN)cc1C 82529532 OLBMMVGDWFEHAA-SNVBAGLBSA-N 178.279 2.136 0 40 AEAB CCNCC1CC2(CCC2)C1 83174170 SYTQVKOWJDDMDI-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB CN[C@H](CCc1ccccc1)C(F)F 87687494 FJVXBUJMBPHYDV-SNVBAGLBSA-N 199.244 2.472 0 40 AEAB Cc1ccccc1NC[C@@H]1C[C@@H]1CN 96509413 FFEBSNNTMFKYMO-MNOVXSKESA-N 190.290 2.002 0 40 AEAB C[C@H](O)Cc1cc(F)cc(Cl)c1 96543432 OAKQLZNSZVLFEH-LURJTMIESA-N 188.629 2.402 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(C2)[C@H]1O 100472315 IAIHUHQCLTYTSF-NRPADANISA-N 154.253 2.194 0 40 AEAB in-vitro N[C@H]1C[C@@H](Oc2ccc(Cl)cc2)C1 166491901 JZSIBYYNMOJMEQ-CZMCAQCFSA-N 197.665 2.209 0 40 AEAB CCn1nccc1COCC(C)C 408716546 OCMCWQJKLFGJIE-UHFFFAOYSA-N 182.267 2.076 0 40 AEAB CC1=Cc2ccccc2[C@H]1O 3848372 KESWHXSLZBSBCR-JTQLQIEISA-N 146.189 2.137 0 40 AEAB Cc1nc2n(n1)C=COc1ccccc1-2 4753520 AXVGNTOWBSRMGQ-UHFFFAOYSA-N 199.213 2.074 0 40 AEAB NC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]2C1 6499421 ARWZOMADXPOLDP-VPOLOUISSA-N 165.280 2.162 0 40 AEAB O=Nc1cc(Cl)c(O)cc1O 22054792 JVTXZVVELSONAM-UHFFFAOYSA-N 173.555 2.149 0 40 AEAB in-vitro CC(=O)CCc1ccsc1 37412273 RZIOPNWLBZGHAN-UHFFFAOYSA-N 154.234 2.270 0 40 AEAB in-vitro CCCCCNCCN[C@@H](C)CC 39712256 GFVFDGKAMHTYHM-NSHDSACASA-N 186.343 2.154 0 40 AEAB CN1CCCNc2ccc(F)cc21 68576760 QGEORXAKNXBRQA-UHFFFAOYSA-N 180.226 2.078 0 40 AEAB in-vitro CSc1ccc([C@H](C)O)c(C)n1 72224072 YRGGUNWGNJHCKD-ZETCQYMHSA-N 183.276 2.165 0 40 AEAB C(CNCC1CC1)CC1CC1 96528403 CTDAHQUDDAHXQG-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB COC1=N[C@@H]2C=CC(C)=C[C@@H]1C=C2 104278398 MHHLDORIHKKQQA-VHSXEESVSA-N 175.231 2.102 0 40 AEAB CC(C)C[C@H]1C[C@H](OCC2CC2)CN1 217866862 MYNQDHWWOYYIKI-RYUDHWBXSA-N 197.322 2.190 0 40 AEAB CC(C)[N+]1=C[C@@H]2CCC[C@H](C2)C1 1609961 VNLFIFJCQMZIPB-GHMZBOCLSA-N 166.288 2.298 0 40 AEAB CCCCCC[C@@H](CC)NCCO 1717268 ODJXRTQEBHYWIS-LLVKDONJSA-N 187.327 2.317 0 40 AEAB C[C@@H]1CC(=O)[C@H](CN(C)C)C(C)(C)C1 1717560 UHGNQEIPKRVXHF-ZJUUUORDSA-N 197.322 2.189 0 40 AEAB CC(C)C[C@H](O)CCN1CCCCC1 3163227 VWRNPOHBBAZHDJ-GFCCVEGCSA-N 199.338 2.269 0 40 AEAB CCC/C=C\COC(=O)CC 20231714 LPWKTEHEFDVAQS-SREVYHEPSA-N 156.225 2.296 0 40 AEAB Fc1cccc(-c2cnco2)c1 39089017 KJDYRUKFBPRWQZ-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB COc1nc2[nH]ccc2cc1Cl 44712685 LPOXALJAFJSYRZ-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB in-vitro C1=CC[C@H]([C@@H]2NCCS2)CC1 50522898 MIIPAWFUHXASAT-DTWKUNHWSA-N 169.293 2.005 0 40 AEAB CC(C)Cn1cnc2cc(N)ccc21 52842071 ZCMDWKVTOFZZEA-UHFFFAOYSA-N 189.262 2.275 0 40 AEAB CC(C)c1c(C2CC2)n[nH]c1C(=O)O 72220404 PGJVFOBPCJYZOX-UHFFFAOYSA-N 194.234 2.109 0 40 AEAB Clc1cnc2c(c1)CCC2 95093415 YIQNGDVIVYLVIZ-UHFFFAOYSA-N 153.612 2.224 0 40 AEAB c1ccc(SCc2cn[nH]n2)cc1 95562019 IEHAAJNQHNAQBA-UHFFFAOYSA-N 191.259 2.097 0 40 AEAB in-vitro O=C(O)C1(c2ccccc2)CC(F)C1 96509159 BHENDRRGGBDHDW-UHFFFAOYSA-N 194.205 2.141 0 40 AEAB c1ccc(OC[C@@H]2CCCCO2)nc1 98177375 AIEAYUBAIHFYTC-JTQLQIEISA-N 193.246 2.030 0 40 AEAB CCCC[C@H]1C[C@H](OCC2CC2)CN1 217866178 RIUMMKKQAUUCDG-RYUDHWBXSA-N 197.322 2.334 0 40 AEAB O=C1CCCCc2sccc2N1 28298 IIHIKGGLTXNOAN-UHFFFAOYSA-N 181.260 2.413 0 40 AEAB Cc1cc2nc(N)nc(C)c2cc1C 506445 JHVVHFUCCXBAKY-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB Cc1c(Cl)c(=O)[nH]c2ccccc12 8637135 HFQPRAUTGRWLBJ-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB COCCCN[C@H]1CCCC[C@@H]1C 20142173 YBADUSYXZKORGT-QWRGUYRKSA-N 185.311 2.191 0 40 AEAB CCCCN1CCC[C@H]1CNCCC 22073425 LEXHRVVPJVOMSZ-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB COC(=O)c1ccc(NC(C)C)cc1 34546023 FVJXVAFYHAMZOX-UHFFFAOYSA-N 193.246 2.294 0 40 AEAB COc1cc(C(C)=O)cc(F)c1F 43502005 AJHJJXGXPYLYDS-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB CCCc1ccccc1NC(N)=S 49558023 ZMXBZOYQCPSOHQ-UHFFFAOYSA-N 194.303 2.295 0 40 AEAB in-vitro CC[C@H](CN)Oc1cccc(Cl)c1 49834107 MXTOYOWIOYMYDL-SECBINFHSA-N 199.681 2.456 0 40 AEAB in-vitro O[C@H]1CCC[C@H]1c1ccc(F)cc1 53751765 HLSQYAFIFDWGKY-QWRGUYRKSA-N 180.222 2.454 0 40 AEAB N=C(N)C1(c2ccccc2)CCCC1 62782391 WBWQFFOAWDNSJW-UHFFFAOYSA-N 188.274 2.434 0 40 AEAB CCOc1cc(N)cc2occc12 72207425 UGURAFQLUGWJSZ-UHFFFAOYSA-N 177.203 2.414 0 40 AEAB Cc1c(F)ccc(Cl)c1N 75926521 VHOXXRPEIUNAAU-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB in-vitro NCC1(C(F)(F)F)CCCCC1 79874936 YSCQHUCCSWHDLL-UHFFFAOYSA-N 181.201 2.458 0 40 AEAB Cc1cc(C)c2ccc(O)c(N)c2n1 85385457 KSBRQHQMAGQECU-UHFFFAOYSA-N 188.230 2.139 0 40 AEAB CC1CC(COc2ncccc2N)C1 96511760 IUBNGAFSSPYMKE-UHFFFAOYSA-N 192.262 2.089 0 40 AEAB C[C@@]12C[C@@H]3C(=O)[C@]1(C)CC[C@H]32 100015334 GKZKZITYBMINAL-MBLNEYKQSA-N 150.221 2.012 0 40 AEAB O[C@@H]1C=CSc2sccc21 104518189 BHZGVRVKCXIISZ-ZCFIWIBFSA-N 170.258 2.401 0 40 AEAB CCCCC[C@H](NN)c1ccco1 104560940 BVYNECBDFPNKPI-VIFPVBQESA-N 182.267 2.364 0 40 AEAB Cc1ncsc1[C@H](O)C(F)(F)F 118862909 JVXJMZZYDSVHNK-YFKPBYRVSA-N 197.181 2.047 0 40 AEAB Cc1csc2c1C(=O)CC2 142236316 IFOPNNYCDHAGKN-UHFFFAOYSA-N 152.218 2.185 0 40 AEAB CC(C)n1ncc2c1N[C@@H](C)CC2 225813089 CCEALIQTYBVNQE-QMMMGPOBSA-N 179.267 2.211 0 40 AEAB CC(=O)[C@]1(O)C[C@H](C(C)C)CC[C@@H]1C 226337735 LOPUYORVLDMMJK-WCQGTBRESA-N 198.306 2.399 0 40 AEAB Cc1cc(O)c(Cl)c(F)c1 307108386 AWDGZEYAAQLXGU-UHFFFAOYSA-N 160.575 2.493 0 40 AEAB NC(=O)Oc1cccc2ccccc12 33825 RMBCQVQFRYIMFN-UHFFFAOYSA-N 187.198 2.297 0 40 AEAB CC/C=C(/C)C[C@H](C)O 1765765 PSRJBUWKUWPUQJ-TVSKSKRASA-N 128.215 2.114 0 40 AEAB CC(CO)(C(F)(F)F)C(F)(F)F 2560081 PDVIQMXPNJDUGQ-UHFFFAOYSA-N 196.090 2.110 0 40 AEAB CCC(=O)Nc1ccc([C@@H](C)N)cc1 22169131 BWTIUPUITBLRGP-MRVPVSSYSA-N 192.262 2.055 0 40 AEAB in-vitro COc1cc(C)c(C)cc1C(=O)O 36200984 HATRJAVAPAPTBH-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB CCC[C@@H](O)Cc1ccc(OC)cc1 42390225 OEUXAZRVDHRZSV-LLVKDONJSA-N 194.274 2.399 0 40 AEAB CC(C)N1CCc2c(N)cccc21 70614496 MMGFTZSEFIFJSJ-UHFFFAOYSA-N 176.263 2.040 0 40 AEAB CC[C@H]1CCCCCCN1 79848985 IRVASJSBQNYIBS-VIFPVBQESA-N 141.258 2.319 0 40 AEAB Nc1ccc([C@H]2CSN=N2)cc1 96102727 KYBNNUZOGROEHL-MRVPVSSYSA-N 179.248 2.424 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]2C(=O)O 242495187 FYOAMBSBKRDLQN-PJKMHFRUSA-N 168.236 2.143 0 40 AEAB C1C[C@H]2N=N[C@H]1C2C1[C@H]2CC[C@H]1N=N2 245241003 WFGKJPCBBAJVGT-WCTZXXKLSA-N 190.250 2.212 0 40 AEAB CC(C)(C)c1coc([C@@H]2CCCN2)n1 258233289 ZQVXKSLCFZMMNO-QMMMGPOBSA-N 194.278 2.397 0 40 AEAB Cc1c[nH]c2cc(F)cnc12 953064912 KVUIFSGIVAOMCT-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CC(C)(C)[C@H]1C(=O)N1C(C)(C)C 1579029 CEPIDWHUQBLHJH-DKSCNQEISA-N 169.268 2.042 0 40 AEAB CCCCNCc1ccc(C)o1 5309270 PUFZNUWUSWSNDA-UHFFFAOYSA-N 167.252 2.478 0 40 AEAB CC(C)(C)[C@H](C(=O)O)n1cccc1 5383743 RALVPYYBKMOWSL-QMMMGPOBSA-N 181.235 2.160 0 40 AEAB CCCCOCc1ccc(C=O)o1 7261777 NWUVZQXXWCYUHK-UHFFFAOYSA-N 182.219 2.409 0 40 AEAB CCOCCCNCc1ccccc1 8253211 CWBXZCGVPZNEIF-UHFFFAOYSA-N 193.290 2.203 0 40 AEAB CC(C)COc1ccc(F)cc1CO 37234995 SONKHGXSPZTJEV-UHFFFAOYSA-N 198.237 2.353 0 40 AEAB FC(F)(F)c1cscn1 39134770 PQTYVNMMIPPCGF-UHFFFAOYSA-N 153.128 2.162 0 40 AEAB in-vitro Cc1cc(C)cc([C@H]2CCNC2)c1 50267073 WTMVNGMGSPDKIQ-NSHDSACASA-N 175.275 2.380 0 40 AEAB in-vitro CCOC(=O)c1ccc2ccccn12 57354505 HTISETIWJXKYNV-UHFFFAOYSA-N 189.214 2.116 0 40 AEAB Cc1cc(C)c2c(c1)CNCCC2 57935910 ANRMJQJNSYRJNG-UHFFFAOYSA-N 175.275 2.339 0 40 AEAB NCc1cccc(-c2ccccc2)n1 71256088 KNIJLYUDLSFLDZ-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB CC[C@@H](N)c1ccc(Cl)nc1 72225851 DZSJJOYTFQQMIU-SSDOTTSWSA-N 170.643 2.145 0 40 AEAB COc1ccc(C)c(Cl)n1 80406210 JXPLDXFZARSBIO-UHFFFAOYSA-N 157.600 2.052 0 40 AEAB CC12CCC(N)(CC1)C2(C)C 85385100 ZFISSYVOOXOTCJ-UHFFFAOYSA-N 153.269 2.304 0 40 AEAB CC1(C)C[C@]2(C)C[C@@H]1C[C@@H]2O 102950825 QNNGNRWQCQDOMF-NRPADANISA-N 154.253 2.194 0 40 AEAB Clc1ncc2c(n1)CCCCC2 107171065 VTYCFJKSUOIBOT-UHFFFAOYSA-N 182.654 2.399 0 40 AEAB CCOc1ccc(F)c(C(C)=O)c1 107996604 KKIBXCMTNWZVLF-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Nc1cccc(F)c1OCC(F)F 163022849 IMCJTQGHKGPEEV-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB COc1cc(C(C)=O)c(Cl)cc1N 199544088 QXIIOUSSVLDJAL-UHFFFAOYSA-N 199.637 2.133 0 40 AEAB CCCCNCCC[C@H]1CCCN1C 218325807 KZNCUVMPXHGHOW-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB Oc1cc(OC(F)F)ccc1F 238708301 YXVJUQCWMJKKLS-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB CCCCN1C[C@@H](O)C[C@H]1CC(C)C 242390157 ABHXTRZCVLOGBB-NEPJUHHUSA-N 199.338 2.268 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]2CN 242548498 LOOLODWQRYYSIH-NRPADANISA-N 153.269 2.017 0 40 AEAB N[C@@H]1C[C@@H]1[C@H]1C[C@@H]1c1ccccc1 242677018 SVBHPJJITICONB-WRWGMCAJSA-N 173.259 2.137 0 40 AEAB O=C(NC1CCCCCC1)C1CC1 138480 ORHKHYYSHRINEX-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB O=C(O)/C=C/c1csc(Cl)c1 334170 MMAQJDKHULSJSH-OWOJBTEDSA-N 188.635 2.499 0 40 AEAB CC(=O)c1ccc2ccccc2n1 1557670 UCCQXCFFHYCLEC-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB in-vitro CC[C@@H]1CCCCC1=O 1640033 WKYYYUWKFPFVEY-SSDOTTSWSA-N 126.199 2.156 0 40 AEAB in-vitro CC1=C(C)[C@H](C)NC(=O)S1 2240072 LQJYOGKXRZHWCC-YFKPBYRVSA-N 157.238 2.125 0 40 AEAB CC(=O)[C@H]1CCC[C@H]1C 6030902 SIXBTZFYFSHXJI-SVRRBLITSA-N 126.199 2.012 0 40 AEAB CCC[C@H](C(=O)O)N1CCCC[C@@H]1C 22122628 SAJAZRYEAVPKJA-VHSXEESVSA-N 199.294 2.114 0 40 AEAB CCC[C@H](N)CN1CCCCCCC1 36873604 WTKPQDADVZMBLA-LBPRGKRZSA-N 198.354 2.380 0 40 AEAB CCCOc1ccc(F)cc1C=O 37235117 GOTIUHXSHBWTLI-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB CCc1ccc(C(=O)O)c(C)c1 38995757 JNNUZPKCLVIBMF-UHFFFAOYSA-N 164.204 2.256 0 40 AEAB in-vitro CC[C@@H](NC)c1ccccc1F 39957476 NGXDFLHOSGQZQP-SNVBAGLBSA-N 167.227 2.496 0 40 AEAB CCc1cc(N)c(C(C)=O)cc1OC 40441642 TXUDWKCWICMXSD-UHFFFAOYSA-N 193.246 2.042 0 40 AEAB Cc1c(N)cccc1-c1ncco1 42413546 OYEPBIQOXRWTHJ-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB N[C@@H]1CC[C@H](c2ccc(F)cc2)C1 58519363 UPLDSIAYBNJSTF-GXSJLCMTSA-N 179.238 2.421 0 40 AEAB CCc1ccc(C=O)c(C)c1 78563821 STDAPSJLHHSAPO-UHFFFAOYSA-N 148.205 2.370 0 40 AEAB C[C@H](N)c1ccc(Br)o1 83277435 OCIQPHWLYHBYNK-BYPYZUCNSA-N 190.040 2.062 0 40 AEAB OCc1cc2nccc(Cl)c2s1 117309287 SLHSIMWMMUCNQI-UHFFFAOYSA-N 199.662 2.442 0 40 AEAB CC(C)CCNc1cnn(CCF)c1 256052286 MRUMOWLUEPSDRS-UHFFFAOYSA-N 199.273 2.311 0 40 AEAB C[S@@](=N)(=O)Cc1cccc(F)c1 1565504756 BMXXFFRNASYTAD-GFCCVEGCSA-N 187.239 2.002 0 40 AEAB c1ccc2c(-c3nn[nH]n3)cccc2c1 382900 BWQPGBPTSZZQQV-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB CC(=O)N(CC(C)C)CC(C)C 1685099 RKORCSRHFXMGEL-UHFFFAOYSA-N 171.284 2.147 0 40 AEAB CC[C@@H](C)C(=O)OCC(C)C 2575202 NWZQCEQAPBRMFX-MRVPVSSYSA-N 158.241 2.232 0 40 AEAB CC(=O)[C@H]1C[C@@H](CCC(=O)O)C1(C)C 5632218 XVSBNFDOWQPITI-RKDXNWHRSA-N 198.262 2.103 0 40 AEAB COc1ccc2c(c1)C(=O)CCS2 20437154 ZOTKXOURMMKHFC-UHFFFAOYSA-N 194.255 2.374 0 40 AEAB in-vitro O=Cc1cc(Cl)cc(Cl)n1 34368228 VNSCIAVHRDIZMI-UHFFFAOYSA-N 176.002 2.201 0 40 AEAB CCc1cc(C)cc(N)c1 59209053 QKMJJTJWNQXNEH-UHFFFAOYSA-N 135.210 2.140 0 40 AEAB CC(C)(C)c1ccc(N)cc1O 88189868 WRTDVWHCSGVIOT-UHFFFAOYSA-N 165.236 2.272 0 40 AEAB ON/C(Cl)=C1\C=Nc2ccccc21 89203527 NDUNSCYMRSAIOO-VQHVLOKHSA-N 194.621 2.289 0 40 AEAB CC1CC(CNC2=NCCCC2)C1 96528498 JYAPJABQEWEKKF-UHFFFAOYSA-N 180.295 2.205 0 40 AEAB O=C1OCc2ccccc2-n2cccc21 98174901 WVLRADQGXAVDLP-UHFFFAOYSA-N 199.209 2.148 0 40 AEAB CC[C@@H]1c2cc[nH]c2CCN1CC 223709953 MHTLHGLURXGOCY-LLVKDONJSA-N 178.279 2.344 0 40 AEAB CC(=O)c1ccc(C2CC2)o1 242539039 JMOWLMTZUDIYKJ-UHFFFAOYSA-N 150.177 2.360 0 40 AEAB NC1([C@H]2CCCCC2=O)CCCCC1 322423 BIZJPDCHNWABJF-JTQLQIEISA-N 195.306 2.407 0 40 AEAB OCc1cnc2ccccc2c1Cl 1724681 NJXFOKUONAXUBE-UHFFFAOYSA-N 193.633 2.381 0 40 AEAB C=Cn1cccc1SC 5515333 XIXONRCAMTVVGC-UHFFFAOYSA-N 139.223 2.311 0 40 AEAB Cc1ccnc(C(C)(C)C)n1 19872701 WJXYODQMKYMABB-UHFFFAOYSA-N 150.225 2.083 0 40 AEAB CC[C@H](C)[C@@H](C)NC1CC1 20083081 WUJHOANSHGBYHT-JGVFFNPUSA-N 141.258 2.173 0 40 AEAB in-vitro c1ccc2c(c1)CC[C@@H]2NC1CC1 21959994 MTEKEZBZHMHEHF-LBPRGKRZSA-N 173.259 2.426 0 40 AEAB in-vitro Cc1ccc2cc(F)cc(N)c2n1 26507281 PFFKMHDCTZLCHU-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Cc1cccc2c(N)nc(Cl)nc12 26899481 PJDXRYRNPVTNQC-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB CC(C)COc1cccc(F)c1N 37420140 SJKPEBWLAZBQLO-UHFFFAOYSA-N 183.226 2.443 0 40 AEAB CC[C@@H](C)CC[C@H](C)N 44463402 IGELDTXGMACMRK-SFYZADRCSA-N 129.247 2.160 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@H]1C(=O)O 50568872 RRCCHEZUYWTWOV-VHSXEESVSA-N 194.205 2.322 0 40 AEAB CSC(=N)c1ccc(O)cc1 59497963 MPBXUQFPRXWWSU-UHFFFAOYSA-N 167.233 2.081 0 40 AEAB C[C@H]1C[C@H]1c1ncc(C=O)s1 82163876 VSACYAONIVUIDS-CAHLUQPWSA-N 167.233 2.079 0 40 AEAB in-vitro CCn1cc(-c2ccc(O)cc2)cn1 85391641 WKOYHSFVYXJRGP-UHFFFAOYSA-N 188.230 2.276 0 40 AEAB C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CF 136407744 PMNGZKXETNYOKB-FXBDTBDDSA-N 170.227 2.351 0 40 AEAB CCCCNc1cnn(CCF)c1C 256050409 DXFDMJNVPFGUDX-UHFFFAOYSA-N 199.273 2.373 0 40 AEAB CCCCC(=O)OCC(C)C 2015839 ADNADZOSMJDVIS-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB FC(F)OCC(F)(F)C(F)F 2560092 PCTQNZRJAGLDPD-UHFFFAOYSA-N 182.063 2.126 0 40 AEAB in-vitro CC[C@@H]1O[C@@H](C)CC(C)(C)O1 5052111 YSZNCAJEVNDWIO-JGVFFNPUSA-N 158.241 2.327 0 40 AEAB Oc1ccc2c(c1)[C@@H](O)CCCC2 5699689 BQGZNJIUDHUEQU-NSHDSACASA-N 178.231 2.152 0 40 AEAB O=C1CSc2ccc(Cl)cc2N1 5770898 CUAYHCBWNOSTBU-UHFFFAOYSA-N 199.662 2.384 0 40 AEAB CCCc1nnc(S)n1C(C)C 6400070 YAELVAHNFBHUOI-UHFFFAOYSA-N 185.296 2.100 0 40 AEAB COc1ccc(-c2c[nH]nc2C)cc1 15923411 GDIDPXZXNSRUFM-UHFFFAOYSA-N 188.230 2.394 0 40 AEAB in-vitro C/C=C\C=C/C(=O)OCCCC 17148450 SCVZKPKDMFXESQ-OVRZELKPSA-N 168.236 2.462 0 40 AEAB c1ccc2c(c1)CCC[C@@]21CCNC1 23508959 QAQOIXBLPQERTB-ZDUSSCGKSA-N 187.286 2.254 0 40 AEAB Fc1cccc(-c2cccnc2)n1 47213698 QVGMTPBTGODDGK-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB CCC(CC)CN[C@H]1CCCC[C@@H]1O 51991048 QSPAKKYQNKQQKS-RYUDHWBXSA-N 199.338 2.316 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccsc1 54588316 AHJODIBMVKYYTI-DTWKUNHWSA-N 167.277 2.071 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1ccsc1 62713914 WWJFDQUTTSXRDD-FTLITQJKSA-N 168.261 2.232 0 40 AEAB C=CN(Cc1ccccc1)C(=O)O 66326030 WROIWMWUVXHFPO-UHFFFAOYSA-N 177.203 2.310 0 40 AEAB COc1ccccc1-c1cc(O)on1 71976568 QNSYRHMEKQAWDQ-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB Fc1ccc(F)c(C(F)F)n1 77012151 QIMRMWXRNIWBEX-UHFFFAOYSA-N 165.089 2.297 0 40 AEAB in-vitro CSc1cccc([C@H](C)N)c1 78678292 KVIZMMPDLWLVQE-ZETCQYMHSA-N 167.277 2.428 0 40 AEAB Cc1ccc([C@@H]2CCCNC2)c(C)n1 82883911 JCOXAEDMWVZBOX-LLVKDONJSA-N 190.290 2.165 0 40 AEAB Cc1ccc(Cl)c2c1NC(=O)C2 86569808 UWAIMYDWOOZYGR-UHFFFAOYSA-N 181.622 2.143 0 40 AEAB in-vitro Oc1ccc(CC(F)(F)F)cc1 88189337 HMEGMFBZSGWLGS-UHFFFAOYSA-N 176.137 2.497 0 40 AEAB Fc1ccc(N[C@H]2CCSC2)nc1 231357273 WMURPOCGSMJDPK-QMMMGPOBSA-N 198.266 2.138 0 40 AEAB C[C@H]1[C@@H](C)C(=O)CCN1C(C)(C)C 1076043 IIDIYWNNDKQFOZ-BDAKNGLRSA-N 183.295 2.084 0 40 AEAB C[C@@H](SCCO)c1ccccc1 1596265 QQWIXUWVAPSCGT-SECBINFHSA-N 182.288 2.473 0 40 AEAB Oc1cc2c3c(c1)CCCN3CCC2 3593534 WOHOVDCGGWSZAN-UHFFFAOYSA-N 189.258 2.091 0 40 AEAB CC1(C)CC(=O)c2cc[nH]c2C1 3847377 CMCYCCSCAZJCII-UHFFFAOYSA-N 163.220 2.170 0 40 AEAB CCCCCC[C@H](C)OCCO 16637871 GQDCJNATAVGRFH-JTQLQIEISA-N 174.284 2.354 0 40 AEAB CCCCN(CCCC)C[C@@H](C)N 20485088 LIVRFXLUVXRPEX-LLVKDONJSA-N 186.343 2.236 0 40 AEAB CCCc1cc(C(=O)NC)sc1C 32721900 DFPRQNCNUZTZTA-UHFFFAOYSA-N 197.303 2.369 0 40 AEAB C[C@@H](C1CC1)N(C)C(=O)c1ccoc1 32907091 OYOMQNHSLOLHFD-QMMMGPOBSA-N 193.246 2.150 0 40 AEAB CC(=O)[C@@H]1C[C@@H]1c1ccsc1 34973127 WNKJETIIERNVMD-DTWKUNHWSA-N 166.245 2.441 0 40 AEAB CCC(CC)CNC1CCN(C)CC1 37248642 CYCFRDMMLRBNDG-UHFFFAOYSA-N 198.354 2.106 0 40 AEAB O[C@@H](Cc1ccccc1)c1cccnc1 37464737 JCSWRCJGPHOWJL-ZDUSSCGKSA-N 199.253 2.358 0 40 AEAB in-vitro CCCOc1c(C)cccc1C(=O)O 37729609 ZRYITKACLUKMKY-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB CCC(=O)NCCc1ccccc1C 40162133 XZFHSWSSBZERLL-UHFFFAOYSA-N 191.274 2.064 0 40 AEAB CCCCNc1ncccc1F 54700498 CFFBFPIUCOQWND-UHFFFAOYSA-N 168.215 2.433 0 40 AEAB COc1ccc2c(c1)C1(CC1)CN2 82868551 FEOMQBMDJIFMLK-UHFFFAOYSA-N 175.231 2.152 0 40 AEAB CCOC(=N)CCc1ccccn1 89228988 XSESPVMOQAZBDI-UHFFFAOYSA-N 178.235 2.028 0 40 AEAB COc1ccc2cccc3c2c1C(=O)N3 91305980 PMJIGSUWSYHUDA-UHFFFAOYSA-N 199.209 2.414 0 40 AEAB CC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 100011228 NDZIFIKZHLSCFR-HLTSFMKQSA-N 138.210 2.012 0 40 AEAB C[C@]1(C(=O)O)C[C@@]12C[C@@]2(C)C1CC1 102667561 IPEYBUVMPMYREQ-HBNTYKKESA-N 180.247 2.287 0 40 AEAB Cc1ccc2[nH]cc(C[C@H](C)N)c2c1 204385 RFQYMARILQADNV-VIFPVBQESA-N 188.274 2.366 0 40 AEAB Cc1cccc(=O)n1Cc1ccccc1 1700605 JUONIFKOFHHEPK-UHFFFAOYSA-N 199.253 2.205 0 40 AEAB O=C(O)CCCCC(=O)C1CCCC1 2378771 IMEXAZLWJSUWAX-UHFFFAOYSA-N 198.262 2.391 0 40 AEAB C1=C(C2=CCCCO2)OCCC1 4521853 IEHGNSGJVJDXJT-UHFFFAOYSA-N 166.220 2.375 0 40 AEAB CCCCCNCc1ccccn1 6859310 CIWVNJSXVJQTKQ-UHFFFAOYSA-N 178.279 2.361 0 40 AEAB Cc1cc(C)cc(O[C@@H]2CCNC2)c1 14632204 LLHBTDHTSIXRDY-LLVKDONJSA-N 191.274 2.044 0 40 AEAB COc1cc(C)cc(OC)c1C 21298624 GIUXLBFXMAOOQJ-UHFFFAOYSA-N 166.220 2.321 0 40 AEAB COc1cc2sc(N)nc2cc1F 45235650 OIJIAORDLXFVKC-UHFFFAOYSA-N 198.222 2.026 0 40 AEAB NC[C@@H]1C[C@]12CCCc1ccccc12 54587393 VMSMCNSSOIREHC-WCQYABFASA-N 187.286 2.239 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccccc1OC 54588516 ZLQKMROILXEUJE-MWLCHTKSSA-N 191.274 2.018 0 40 AEAB NC/C=C/c1cccc(Cl)c1 69050278 KEGBSEYEDJNZLC-DUXPYHPUSA-N 167.639 2.312 0 40 AEAB CCC[C@H](C(N)=O)c1ccccc1 69349246 DFYXUKXLHGGUEC-JTQLQIEISA-N 177.247 2.056 0 40 AEAB CNCc1cccc(OC)c1Cl 84449676 JFUHHQIKKBDNKP-UHFFFAOYSA-N 185.654 2.068 0 40 AEAB CC[C@H]1[C@H](C)[C@@H]1C(=O)NC(C)(C)C 85430890 JEACVTHLHUIHCL-CIUDSAMLSA-N 183.295 2.193 0 40 AEAB Sc1ccncc1Cl 86832913 WOLJMFIAVKCWFE-UHFFFAOYSA-N 145.614 2.024 0 40 AEAB Cn1cccc1[C@@H](O)c1cccs1 95727685 PHYURWBZEQIEFK-SNVBAGLBSA-N 193.271 2.168 0 40 AEAB N[C@H]1CC[C@@H](C(F)(F)F)CC1 100638580 YCBWLMWEQURJHX-IZLXSQMJSA-N 167.174 2.066 0 40 AEAB in-vitro Cc1cccc2cccc(Cl)[n+]12 336865 UNZXIXHMLBHDMS-UHFFFAOYSA-N 178.642 2.387 0 40 AEAB C/C=C/C=C/C(=O)NCCCC 1589984 DOTGTWWLQRKSJA-VSAQMIDASA-N 167.252 2.035 0 40 AEAB CCOc1nc2ccc(N)cc2s1 1687198 QENBBSTUGOGZRU-UHFFFAOYSA-N 194.259 2.277 0 40 AEAB O=C(O)C1CC(Cc2ccccc2)C1 1845027 FUQDLNLCZMLBAD-UHFFFAOYSA-N 190.242 2.340 0 40 AEAB CCc1ccc(NC)cc1 2551265 YHWQJTNMKZWBBN-UHFFFAOYSA-N 135.210 2.291 0 40 AEAB CC[C@@H]1S[C@@H](C)CC(=O)[C@H]1C 4948167 QNNFEZMOBOWVAI-OOZYFLPDSA-N 172.293 2.496 0 40 AEAB in-vitro COc1ccc(CN2CCCC2)cc1 6585672 ITSWOQFBVVYVPT-UHFFFAOYSA-N 191.274 2.291 0 40 AEAB CCC(=O)Nc1noc2ccccc12 9667575 NTIZVTVOSJJSDB-UHFFFAOYSA-N 190.202 2.176 0 40 AEAB Cc1nc2c(N)cc(Cl)cc2[nH]1 13211691 MBRXTPLHDORLEE-UHFFFAOYSA-N 181.626 2.107 0 40 AEAB Cc1ccc2[nH]c(C)c(C)c(=O)c2c1 34236821 SNXBHMPKNBRNEJ-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB CC(C)C1CCC(CN)CC1 39103303 MYJPNHCIJWKLPL-UHFFFAOYSA-N 155.285 2.408 0 40 AEAB in-vitro Nc1ccc(Cl)c2ccncc12 39119727 JZNPXPCJZLGGEZ-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro CN[C@@H]1CCc2ccc(C)cc21 42405221 AGZXGACAPPOYJD-LLVKDONJSA-N 161.248 2.202 0 40 AEAB CO[C@H](CN)c1ccc(Cl)s1 43254677 LKPFBNBOHDWZNQ-RXMQYKEDSA-N 191.683 2.048 0 40 AEAB C[C@H](N)c1ccc(OCCF)cc1 72226507 GHDMZIRLVGKWIC-QMMMGPOBSA-N 183.226 2.055 0 40 AEAB N[C@@H]1CCCc2cccc(F)c21 75835057 QGWMJANWWZBAKE-SECBINFHSA-N 165.211 2.162 0 40 AEAB CCCN[C@@H](C)c1cc[nH]c1 78405910 NWVLPYBMYSLOOR-QMMMGPOBSA-N 152.241 2.075 0 40 AEAB CC[C@@H](C(=O)O)C1CCSCC1 82391196 VMSFREQCFNMBKB-MRVPVSSYSA-N 188.292 2.240 0 40 AEAB NC1(c2ccccc2)CC2(CC2)C1 83174384 BMPCYYWJUTZEMK-UHFFFAOYSA-N 173.259 2.415 0 40 AEAB Cc1ccc(CCN2CCCO2)cc1 96012781 ABQKVCLJAAVOJI-UHFFFAOYSA-N 191.274 2.175 0 40 AEAB CO/C=C(\F)C(=O)Nc1ccccc1 96171761 PYYCHBIBTXZWBV-CLFYSBASSA-N 195.193 2.082 0 40 AEAB C[C@H](NN)c1cc2ccccc2s1 104557734 LDUUUWRRLSUXRZ-ZETCQYMHSA-N 192.287 2.426 0 40 AEAB N[C@@H]1CCC[C@@H]1Nc1ccccc1F 218877762 UIMTURKBCWRJAM-KOLCDFICSA-N 194.253 2.117 0 40 AEAB CC(C)[C@H]1NC(=O)Cc2ccccc21 225784079 FXSXHCLSDOXMBE-GFCCVEGCSA-N 189.258 2.056 0 40 AEAB O=C1CCN2CCCc3cccc1c32 1704174 WQWGHSWSHDYPCY-UHFFFAOYSA-N 187.242 2.026 0 40 AEAB Cc1ccc(CC2OCCO2)cc1C 2529069 BFKURJQERUBPLF-UHFFFAOYSA-N 192.258 2.219 0 40 AEAB CNCc1ccccc1N1CCCC1 3888902 YQQVLJYISRREIO-UHFFFAOYSA-N 190.290 2.006 0 40 AEAB in-vitro Cc1cc(=S)n2ccsc2n1 8804386 OZJPPKSNBSVYLF-UHFFFAOYSA-N 182.273 2.434 0 40 AEAB CCOC(=O)c1ccc(OC)cc1C 20154684 OCVWTVSURRGDPJ-UHFFFAOYSA-N 194.230 2.180 0 40 AEAB in-vitro O=C(O)c1ccc(-c2ccccn2)o1 34924644 MDRFJTVNHCIWPT-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CC(C)=C1C(=O)Nc2ccccc21 39647580 YIZRTALPTXVUEL-UHFFFAOYSA-N 173.215 2.432 0 40 AEAB NCC[C@H]1CCc2ccccc2C1 43559457 LXOFPYYEFRMREV-SNVBAGLBSA-N 175.275 2.140 0 40 AEAB Cn1c(Cl)nc2cc(F)ccc21 45238444 ZOHVWGDSBHMZLO-UHFFFAOYSA-N 184.601 2.366 0 40 AEAB NC1CCC(Oc2ccccc2)CC1 55144003 WLFSMHCWFMCPKT-UHFFFAOYSA-N 191.274 2.335 0 40 AEAB CNc1nc2c(s1)C[C@H](C)CC2 61714309 DRTSTFCUQXKGRM-ZCFIWIBFSA-N 182.292 2.310 0 40 AEAB Cc1ccc(-c2ccc(N)nc2)cn1 62948306 PHBAFJUAPZSVHE-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB in-vitro CCCNCc1cn(C(C)C)nc1C 70631378 WVRFAHNCIGDABX-UHFFFAOYSA-N 195.310 2.272 0 40 AEAB CO[C@H](C)c1ccc(CC(=O)O)cc1 72219888 MVULYKKJRUKKFM-MRVPVSSYSA-N 194.230 2.021 0 40 AEAB Cc1cc(Cl)c(CO)cc1C 83230440 MCTLSMDJCOIKDF-UHFFFAOYSA-N 170.639 2.449 0 40 AEAB CCCCC1([C@H](C)N)CC1 85400112 ZFYOZBKANWHTBN-QMMMGPOBSA-N 141.258 2.304 0 40 AEAB Cc1ccc([C@H](N)[C@]2(C)CCCO2)o1 87229922 YSSOSLLMPJZTLY-QWRGUYRKSA-N 195.262 2.157 0 40 AEAB Cc1cc(OCC2CC2)ccc1O 95710997 DBEQHZFJJHKYET-UHFFFAOYSA-N 178.231 2.489 0 40 AEAB CC(C)CCCN1CCC(CN)CC1 96523645 VDURPKYPHBMPNX-UHFFFAOYSA-N 198.354 2.093 0 40 AEAB C[C@]12CO[C@@H]3C[C@H]1CC[C@]32C 100015367 YYHDKTIFENWCAS-KYXWUPHJSA-N 152.237 2.212 0 40 AEAB F[C@@H]1CCCCC12CCNCC2 953062721 AMEVJBGVUJSXOY-SECBINFHSA-N 171.259 2.268 0 40 AEAB C[C@@H](F)CNc1ccc(O)cc1 1083811671 AVCOVULLJNKIFD-SSDOTTSWSA-N 169.199 2.162 0 40 AEAB c1ccc2oc(-c3cn[nH]c3)nc2c1 484923 NSPKSLZVTSFHJT-UHFFFAOYSA-N 185.186 2.218 0 40 AEAB CCSC(C)C 1635599 NZUQQADVSXWVNW-UHFFFAOYSA-N 104.218 2.148 0 40 AEAB biogenic,in-vitro Cc1nnc2c3ccccc3ccn12 1680213 WADQLNMZPPBEDM-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB CCCN[C@H](C)C(=O)c1ccccc1 2000312 GXPFWFAQFTVCDU-SNVBAGLBSA-N 191.274 2.257 0 40 AEAB in-vitro CCCCN(C)CC1(N)CCCCC1 20072738 YXKIZTOGQDJPOD-UHFFFAOYSA-N 198.354 2.380 0 40 AEAB C[C@H](C1CC1)N(C)C(=O)c1ccoc1 32907092 OYOMQNHSLOLHFD-MRVPVSSYSA-N 193.246 2.150 0 40 AEAB CC[C@H](CO)N[C@H](C)C1CCCCC1 37238561 DOHZDLAMTALOCE-ZYHUDNBSSA-N 199.338 2.316 0 40 AEAB CCC(CC)N[C@@H]1CCCC[C@@H]1O 37490739 GGTMVHIRPRQMJX-MNOVXSKESA-N 185.311 2.068 0 40 AEAB CCOc1c(O)cc(F)cc1F 38529925 UHFIZGSKMAHTAJ-UHFFFAOYSA-N 174.146 2.069 0 40 AEAB Cc1cccc([C@H]2C[C@@H]2CO)c1 70453131 BVBZFGOPWRCASY-GHMZBOCLSA-N 162.232 2.091 0 40 AEAB CCCNc1ccc(C(=O)CC)cn1 72225215 RJRNOCLHQNZRDT-UHFFFAOYSA-N 192.262 2.496 0 40 AEAB Oc1ccc(NCCCF)cc1 72265904 NNCIUYQAIMNQSG-UHFFFAOYSA-N 169.199 2.164 0 40 AEAB CCCC[C@H](N)C1CCC1 75496557 QRSWOXYRCCGZKY-VIFPVBQESA-N 141.258 2.304 0 40 AEAB in-vitro CC1(C)CCC(=O)[C@H]2C[C@H]21 84325388 ABUIFBOQTQEYLB-NKWVEPMBSA-N 138.210 2.012 0 40 AEAB CC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 101640369 HQFXOWPCBCGBCD-GUBZILKMSA-N 152.237 2.402 0 40 AEAB in-vitro Nc1cc2c(F)cc(F)cc2cn1 199788710 DXOREKCFGPMFJN-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB O=C(O)c1cncc2c(F)cccc12 253532905 FHBNRTQVPCOTAZ-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC[C@@H](C)C(=O)NC1CCCCC1 6440033 NYVKCSZPZUODHW-SECBINFHSA-N 183.295 2.481 0 40 AEAB NCc1c[nH]c2cccc(Cl)c12 20269173 KDZZNYDPHJRGEA-UHFFFAOYSA-N 180.638 2.280 0 40 AEAB Cc1ccc2c(c1)C(F)(F)C(=O)N2 34752343 RXZJLMMQKSZWHH-UHFFFAOYSA-N 183.157 2.039 0 40 AEAB CCc1ccc([C@H](CC)NN)cc1 37224364 UXFXFLIHEYIWKY-NSHDSACASA-N 178.279 2.163 0 40 AEAB CCN(CC)Cc1ccc(CO)cc1 37631007 BCTQOKMMSCGSIZ-UHFFFAOYSA-N 193.290 2.021 0 40 AEAB CC(C)C[C@@H](CO)NC1CCCCC1 38111382 RULJEWDYVXBWDS-LBPRGKRZSA-N 199.338 2.316 0 40 AEAB CC[C@H](C)NC(=O)Nc1cccnc1 39971720 NSFXEGUDMYWGQC-QMMMGPOBSA-N 193.250 2.002 0 40 AEAB OC1CCN(CC2CCCCC2)CC1 39990610 KOPWAFHLXPKZFJ-UHFFFAOYSA-N 197.322 2.023 0 40 AEAB CC(C)O[C@@H](CN)c1cccc(F)c1 42973809 UGGRWQFPUDYILB-NSHDSACASA-N 197.253 2.251 0 40 AEAB COCC(=O)c1ccc(Cl)cc1C 43504748 YVHQLPHQAUCUGO-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB COc1cc2ccccc2[nH]1 55161104 IKCZUPRWPVLSLF-UHFFFAOYSA-N 147.177 2.177 0 40 AEAB Cc1ccc(-c2n[nH]c(Cl)n2)cc1 59386658 LLVDTLOGZVTGOX-UHFFFAOYSA-N 193.637 2.434 0 40 AEAB Nc1c(Cl)cnc(F)c1Cl 60032754 ZZYMGJQYSAXPER-UHFFFAOYSA-N 180.997 2.110 0 40 AEAB O=C(O)c1cncc(-c2ccoc2)c1 68978165 ORKJTTWXLFXXSW-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CC[C@@H](C)n1ccc(COC)n1 85020393 SRENJPVDNJECJY-MRVPVSSYSA-N 168.240 2.001 0 40 AEAB Nc1nccc(Cl)c1C1CC1 96135007 XZOZSWQGHOWOOD-UHFFFAOYSA-N 168.627 2.195 0 40 AEAB Cc1cc(F)cc(O)c1Cl 306746804 KHRWVGQACGJMOS-UHFFFAOYSA-N 160.575 2.493 0 40 AEAB CC(C)Nc1ccnc(C2CC2)n1 306952705 HIOQQPGVEMJPRU-UHFFFAOYSA-N 177.251 2.174 0 40 AEAB c1csc(N2CCCC2)c1 2512378 KTQSFEDQGUDURK-UHFFFAOYSA-N 153.250 2.348 0 40 AEAB CC[C@@H](Oc1cccc(C)c1)C(=O)O 2526145 IGGVSFFAZIAGTA-SNVBAGLBSA-N 194.230 2.237 0 40 AEAB in-vitro C1CCCSCC1 2560478 JWCVYQRPINPYQJ-UHFFFAOYSA-N 116.229 2.294 0 40 AEAB in-vitro C[C@@H]1CN[C@H](c2cccc(F)c2)C1 3704345 RIMKUHAYBHYAHQ-KWQFWETISA-N 179.238 2.496 0 40 AEAB in-vitro COc1cccc2cc([C@@H](C)N)oc12 3705351 PFEISIOSEZWORR-SSDOTTSWSA-N 191.230 2.461 0 40 AEAB in-vitro CCCCC[C@@H](C)NCC(C)(C)O 5550814 XKBSJZBIXNQSLV-SNVBAGLBSA-N 187.327 2.316 0 40 AEAB CCSc1nnc(C(C)C)o1 20034516 WYTADSBLUXPTJB-UHFFFAOYSA-N 172.253 2.305 0 40 AEAB Cc1ccc(CCC[C@H](C)N)cn1 34317320 QNGUGCYSWLIGCT-VIFPVBQESA-N 178.279 2.060 0 40 AEAB CCCCP(=O)(OC)OC 34327685 VGZFGWCRKIHMDM-UHFFFAOYSA-N 166.157 2.272 0 40 AEAB Cc1ccc(-c2ccccc2)nn1 34519018 ZFGVPRUDJBBCGH-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB NC1(c2ccc(OC(F)F)cc2)CC1 34963523 SKGCVNGTTQXVFI-UHFFFAOYSA-N 199.200 2.236 0 40 AEAB Cc1ccc(Cn2ccnc2)cc1 35143440 DQXGQHAFADWCKG-UHFFFAOYSA-N 172.231 2.240 0 40 AEAB in-vivo Nc1cnccc1SC(F)(F)F 36819368 BGRCSCKEDQZTQA-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB COC(=O)[C@H](C)C1CCCCC1 39017545 PITZXGQDFXAZIU-MRVPVSSYSA-N 170.252 2.376 0 40 AEAB OCCCc1cc(F)ccc1Cl 44396104 ACPATGAQGDJLIU-UHFFFAOYSA-N 188.629 2.404 0 40 AEAB CC1(NC2CC2)CCCCC1 72210166 NHMRWUJGJVUWFF-UHFFFAOYSA-N 153.269 2.461 0 40 AEAB CCOc1ccc([C@H](O)CC)c(C)n1 72224174 KUAQEMRNYHLKJQ-SNVBAGLBSA-N 195.262 2.232 0 40 AEAB O=C(O)CCc1ccsc1Cl 83277725 KWTQPYPJFXLDSH-UHFFFAOYSA-N 190.651 2.419 0 40 AEAB CCCNC[C@H]1CCCCN1CCC 84583125 UTCMMDRVXJOJHR-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB O=Cc1ccc(OC2CC2)cc1 90669205 YQJGBZSDKXLBIA-UHFFFAOYSA-N 162.188 2.040 0 40 AEAB Cc1ccc(NC(C)C)cn1 96033378 YVFFNDFBCDWFHR-UHFFFAOYSA-N 150.225 2.210 0 40 AEAB CC1=C[C@@H]2[C@@H](C[C@@H]1CO)C2(C)C 100062507 LUYUYAZOPRAIRX-OPRDCNLKSA-N 166.264 2.217 0 40 AEAB biogenic CC(C)[C@H](N)c1cc(Cl)ccn1 104497772 YOUDLLVSHDOEQG-VIFPVBQESA-N 184.670 2.391 0 40 AEAB CNC(=O)c1cc2cccc(C)c2o1 226043669 YGDFEDKQZBBYMD-UHFFFAOYSA-N 189.214 2.101 0 40 AEAB CCC[N+]1=C[C@H](C)C[C@@H](C)C1 1662138 UQJLKGSFWNNCRU-NXEZZACHSA-N 154.277 2.156 0 40 AEAB CC(=O)Oc1cc(C)ccc1C 1680835 SBOSLJVYJPZJNH-UHFFFAOYSA-N 164.204 2.229 0 40 AEAB CC[C@@]1(O)CCCC[C@@H]1C 2600042 YIXMIPVWEWDXSJ-DTWKUNHWSA-N 142.242 2.338 0 40 AEAB N[C@@H](c1ccc(F)c(F)c1)C1CC1 3739142 HSTXBPDMFUVKHT-SNVBAGLBSA-N 183.201 2.375 0 40 AEAB CC[C@@H]1c2ccccc2CC[C@H]1O 4759045 MZXUEGCVKCBYAR-ZYHUDNBSSA-N 176.259 2.487 0 40 AEAB CSc1snc(Cl)c1C#N 5746820 KHKJKNHZILWYOF-UHFFFAOYSA-N 190.680 2.390 0 40 AEAB CCn1cc(CO)c2ccccc21 8701651 STFQPSBXKZSHQS-UHFFFAOYSA-N 175.231 2.154 0 40 AEAB CC(C)c1nc([C@@H](C)N)cs1 20438854 LREHYSNVFRWIKM-ZCFIWIBFSA-N 170.281 2.286 0 40 AEAB in-vitro CCC[C@H]1CCCNCC1 35359199 ZCDGBJLOJKEZMZ-VIFPVBQESA-N 141.258 2.176 0 40 AEAB in-vitro Nc1c(Cl)nc(Cl)nc1Cl 39291698 FHBLBGKCJWORQJ-UHFFFAOYSA-N 198.440 2.019 0 40 AEAB in-vitro CCCCC[C@H](C)N[C@@H]1CCN(C)C1 42545150 JKYFTBWCBXJSBG-NWDGAFQWSA-N 198.354 2.249 0 40 AEAB c1ccc2c(CNC3CC3)nccc2c1 43512605 AZSFWYDHXVOVMC-UHFFFAOYSA-N 198.269 2.487 0 40 AEAB Cc1cccc2c1ncc1c(O)n[nH]c12 45928540 QDGGKVGKPQIGQT-UHFFFAOYSA-N 199.213 2.125 0 40 AEAB CCCCN1CCC[C@@H]1CCCO 52761806 HICTXNZGZKMWPL-LLVKDONJSA-N 185.311 2.023 0 40 AEAB Fc1ccc(C(F)F)cn1 77012088 MICLIDJPQBPTGR-UHFFFAOYSA-N 147.099 2.158 0 40 AEAB Cc1ccc(F)nc1Cl 79007098 LYNBFSRSJUHPCX-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB C[C@@H](N)[C@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 101191449 CRBXGHPKJQFTOK-HRSIUBJKSA-N 179.307 2.406 0 40 AEAB Cn1ccc2nccc(Cl)c21 107161367 LXOACAFBFHCWDX-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB N=[S@@](=O)(c1ccccc1)C1CC1 113935590 XQXOQPMWQULODK-GFCCVEGCSA-N 181.260 2.255 0 40 AEAB Cc1ccccc1CO[C@@H]1CCOC1 146737549 DYWNQCAULOLFBK-GFCCVEGCSA-N 192.258 2.301 0 40 AEAB CCCn1ccc(COC(C)C)n1 408715189 DYLPZAMQXJRVIL-UHFFFAOYSA-N 182.267 2.218 0 40 AEAB CC(=O)OCCc1ccccc1C 1732402 GGTMGKWSWNKDKS-UHFFFAOYSA-N 178.231 2.101 0 40 AEAB CC(=O)OCCc1ccc(C)cc1 1732411 SQLIRIQAWQKBFY-UHFFFAOYSA-N 178.231 2.101 0 40 AEAB CCOc1cc(OC)ccc1C(C)=O 3201730 BFIAYGHABUVBDH-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB CCC[C@@H](Nc1ccccc1)C(=O)O 8702779 UTZOCZZGSVUPBG-SNVBAGLBSA-N 193.246 2.352 0 40 AEAB Cc1cc2ccccc2nc1C(=O)O 14983296 PBCSDDOCZANXMI-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB COCCN[C@@H](C)c1ccc(C)cc1 15446544 BSZGDGNAHWJVFM-NSHDSACASA-N 193.290 2.292 0 40 AEAB CCc1ccc(CCCO)cc1 19729347 WDDCCPWCPMNHOC-UHFFFAOYSA-N 164.248 2.174 0 40 AEAB in-vitro Nc1ccc(Oc2ccccc2)cn1 19869095 YSBJQFDQHNMAMC-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro C[C@H](NC1CC1)c1ccco1 22219557 KKEABNOYKSGCRM-ZETCQYMHSA-N 151.209 2.093 0 40 AEAB in-vitro CCOC(=O)[C@]1(C)CC1(Cl)Cl 24737712 JLANRIUOWUAXPR-LURJTMIESA-N 197.061 2.133 0 40 AEAB CC1(C)C=Cc2cc(N)ccc2O1 34179676 RRJNLKVSQVLBFJ-UHFFFAOYSA-N 175.231 2.453 0 40 AEAB CC(=O)[C@H]1C[C@H]1c1ccsc1 34973133 WNKJETIIERNVMD-BDAKNGLRSA-N 166.245 2.441 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2N)cc1C 37381695 KNIOVMIFMGBHCG-WDEREUQCSA-N 161.248 2.118 0 40 AEAB CN[C@@H]1CCCc2nc(C)sc21 50329976 WQLOQZQVGNEGDS-SSDOTTSWSA-N 182.292 2.048 0 40 AEAB in-vitro Cc1cc(CNC(C)C)c(C)n1C 52789496 SXRDQIXBDLFMCG-UHFFFAOYSA-N 180.295 2.140 0 40 AEAB CCOc1ccc(C)c(C(=O)O)c1 58019609 UZZXWXJHPVZVFX-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB Nc1cccc2ccnc(Cl)c12 95628740 BNACUNUWDKVVMX-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB Nc1cnc(Cl)cc1C(F)(F)F 95763661 YAQCRBPWLAGKAC-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB in-vitro O=C(O)[C@@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 100485772 BPPVMMLQNBPNBD-WYOJIJJFSA-N 180.247 2.287 0 40 AEAB in-vitro CC(C)(C)N1CO[C@@H]2CCCC[C@@H]21 5567803 PNWPPABOZYUERH-VHSXEESVSA-N 183.295 2.386 0 40 AEAB CC(C)(CN)c1ccc(F)cc1 11885432 DHGRRSSFDBJARB-UHFFFAOYSA-N 167.227 2.062 0 40 AEAB in-vitro C[C@@H]1CCC[C@@H]2CCCN[C@@H]12 19484824 UUNKAGONMZHCIP-BBBLOLIVSA-N 153.269 2.175 0 40 AEAB in-vitro CCOc1ccc(C[C@@H](C)O)cc1 32134043 OACXFLLLFMDQAG-SECBINFHSA-N 180.247 2.009 0 40 AEAB CCc1cc(OC)c(C=O)cc1OC 32232976 IYHCILMQGOZLJN-UHFFFAOYSA-N 194.230 2.079 0 40 AEAB in-vitro C[C@@H]1CCC[C@H]2CCCN[C@@H]21 33801889 UUNKAGONMZHCIP-KXUCPTDWSA-N 153.269 2.175 0 40 AEAB in-vitro Fc1cc(F)cc([C@H]2CCNC2)c1 44135396 NSNPKCDGEORKKV-ZETCQYMHSA-N 183.201 2.042 0 40 AEAB Cc1cccc([C@@H](N)C(C)C)n1 74340029 MIFDVGNMGSYTRA-JTQLQIEISA-N 164.252 2.046 0 40 AEAB CO[C@@](C)(CN)c1cccc(Cl)c1 82638661 ZQXVEMAMCXHECD-JTQLQIEISA-N 199.681 2.160 0 40 AEAB C1=C[C@@H]2O[C@@H]1c1ccccc12 100019353 JWCGDNHAPBZVHD-UWVGGRQHSA-N 144.173 2.369 0 40 AEAB CCCn1c(CC)ccc1C(=O)O 226021891 AYOIGBZJSJTKGY-UHFFFAOYSA-N 181.235 2.159 0 40 AEAB CC1=Cc2ccccc2C=C[C@@H]1O 3847102 WTYSORVFVNMNPW-LBPRGKRZSA-N 172.227 2.478 0 40 AEAB C[C@@]1(O)Cc2cccc(Cl)c21 3848009 DZRZXHWANXITLM-SECBINFHSA-N 168.623 2.104 0 40 AEAB CCCCC(=O)Nc1ccccn1 4661192 ADVLXXUYKSRXMP-UHFFFAOYSA-N 178.235 2.210 0 40 AEAB CNCc1ccccc1OC(F)F 19274461 VLUDGNVGCUKISU-UHFFFAOYSA-N 187.189 2.007 0 40 AEAB CC(C)(C)CCCCN 32154901 GAHCNYHAKKGGHF-UHFFFAOYSA-N 129.247 2.162 0 40 AEAB in-vitro CNCc1ccc(SC)c(OC)c1 39947638 QUDHHRXRBPGKEA-UHFFFAOYSA-N 197.303 2.137 0 40 AEAB in-vitro CC1(C)C(C)(C)C1(C)C(=O)O 40845120 CULDOFBSBZAHMP-UHFFFAOYSA-N 156.225 2.143 0 40 AEAB Nc1ccc(-c2ccccc2F)nc1 41204075 QWCTWWKRVPOZFI-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CNc1cc(C)c(C2=NCCC2)cn1 72219021 LKYBFJZAUKZKGS-UHFFFAOYSA-N 189.262 2.015 0 40 AEAB CCN(C)C(=O)Nc1ccc(C)cc1 72270809 ZZXNIICWCPMGMU-UHFFFAOYSA-N 192.262 2.479 0 40 AEAB CCC[C@@H](N)c1cccc(C)n1 74340035 QRLWHOMNKCAALD-SECBINFHSA-N 164.252 2.190 0 40 AEAB COc1cccc2c1CCCN[C@@H]2C 84351968 MYNZGSWVASDPLG-SECBINFHSA-N 191.274 2.292 0 40 AEAB O=Cc1ccc(OCC2CCC2)nc1 96515711 LTIUXKGLBABVCS-UHFFFAOYSA-N 191.230 2.073 0 40 AEAB C[C@H]1[C@@H](c2ccccc2)C[C@H]1N 101701925 XQANGUZDPFHVLC-INTQDDNPSA-N 161.248 2.137 0 40 AEAB C[C@@H](F)COc1ccc(O)cc1 212427489 XZBVMRZUHXQNAG-SSDOTTSWSA-N 170.183 2.129 0 40 AEAB CC[C@H](C)OC[C@H](C)F 1083806329 JTGLOSYRKNDLMN-BQBZGAKWSA-N 134.194 2.160 0 40 AEAB C[C@@H](F)COC(=O)OC(C)(C)C 1083809749 COADIXGLKQJLNT-ZCFIWIBFSA-N 178.203 2.296 0 40 AEAB c1ccc([C@H]2CCOCO2)cc1 388145 RCJRILMVFLGCJY-SNVBAGLBSA-N 164.204 2.122 0 40 AEAB Cc1ccc([C@H]2OC[C@@H](C)O2)cc1 1628412 VPBUQMKUEPQXKR-KOLCDFICSA-N 178.231 2.429 0 40 AEAB Clc1cccc2nsnc12 1737180 IEKBSYUNNVXOCB-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB CCC[C@@H](C)C[C@@H](C)O 2528295 GUHWHNUGIGOSCN-HTQZYQBOSA-N 130.231 2.194 0 40 AEAB endogenous,in-man C[C@H]1[C@H](c2ccccc2)N1C 4775900 MKCZABZZOZOQTK-OZRKRLJNSA-N 147.221 2.062 0 40 AEAB CCOc1cc(C)nc(C)c1 5884444 BTBJFUURUASSPL-UHFFFAOYSA-N 151.209 2.097 0 40 AEAB Clc1ccc2nocc2c1 6414093 CVYGEOYCOCVPEQ-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB Cc1ccc(CNC2CC2)cc1 8550077 JRPNBGMYKFLJGJ-UHFFFAOYSA-N 161.248 2.247 0 40 AEAB in-vitro COc1ccc(CC(C)(C)O)cc1 19780394 UARSYQUQCPAGLB-UHFFFAOYSA-N 180.247 2.009 0 40 AEAB CN[C@@H](c1ccccc1)c1ccccn1 21966381 IEYJNWLSRVHHMZ-ZDUSSCGKSA-N 198.269 2.390 0 40 AEAB in-vitro O=C(NCC1CCCCC1)NC1CC1 32843694 NHQPIZBGITZNTO-UHFFFAOYSA-N 196.294 2.028 0 40 AEAB CC(=O)c1ccc(C(F)(F)F)cn1 33978575 WYRKSIGKZKKJAY-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB in-vitro CN[C@H]1CCc2c1ccc(F)c2C 70452865 MJGXQZRZJZCZNA-NSHDSACASA-N 179.238 2.341 0 40 AEAB Cc1cc(C)c(C)c([C@@H](C)NN)c1C 82530649 MMKBQGNWPVIPMI-LLVKDONJSA-N 192.306 2.445 0 40 AEAB Cc1cc(F)c2nccc(C=O)c2c1 85400027 HEOUIJQRACOMJI-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB O[C@H]1C[C@@H]2c3ccccc3[C@H]1[C@H]1C[C@H]21 101046412 RVKLCRLOJBMQHT-BNDIWNMDSA-N 186.254 2.268 0 40 AEAB FC(F)=CI 114117618 WSCRLFDLSFDDIS-UHFFFAOYSA-N 189.930 2.159 0 40 AEAB CC1(C)CC(C)(C)c2[nH]ncc21 200522822 LRIPMSCKGARNIH-UHFFFAOYSA-N 164.252 2.369 0 40 AEAB CCCCCN[C@@H]1CCCC[C@@H]1N 218851690 SMXLGAKWODYDAA-WDEREUQCSA-N 184.327 2.036 0 40 AEAB Cc1nn(CC2CC(C)C2)c(C)c1N 242648605 RDHGZZICESTLAN-UHFFFAOYSA-N 193.294 2.128 0 40 AEAB C[C@H](N)[C@H]1[C@H]2C[C@@H]3C[C@H]2CC[C@@H]1C3 245228094 CRBXGHPKJQFTOK-HDYISPSHSA-N 179.307 2.406 0 40 AEAB CC[C@@H](C)OCCCF 1083806272 CLJGQQUWOYQHNA-SSDOTTSWSA-N 134.194 2.161 0 40 AEAB Cc1cc(C)n(C)c2cc(=O)ccc1-2 63443 QUAYCGWNZSBYGK-UHFFFAOYSA-N 187.242 2.107 0 40 AEAB CC(C)C[C@@H]1[C@H](CN)C1(C)C 1296872 UVHHBKLXNSWEDM-BDAKNGLRSA-N 155.285 2.263 0 40 AEAB CCCCCCNC(=O)OCC 1634242 CTEPBUFYCZLELZ-UHFFFAOYSA-N 173.256 2.313 0 40 AEAB CCCC[C@@]1(CC)COCCO1 1677872 MJZQSSDXSZEHPN-JTQLQIEISA-N 172.268 2.372 0 40 AEAB CC(C)N(C(=S)S)C(C)C 1706845 GWXMDJKGVWQLBZ-UHFFFAOYSA-N 177.338 2.320 0 40 AEAB CCCC(=O)N1[C@H](C)CC[C@H]1C 1732447 PODLTVKZORJARV-RKDXNWHRSA-N 169.268 2.186 0 40 AEAB CCC(=O)Nc1ccc(F)c(F)c1 5916324 NOLXVEWJNSFXRE-UHFFFAOYSA-N 185.173 2.313 0 40 AEAB CCOC(=O)[C@@H]1CCCC=C1OCC 8729806 RBGVMRCJZCPBPB-SECBINFHSA-N 198.262 2.270 0 40 AEAB Cc1cc(C)cc(OCCCN)c1 11569593 FFFOYONQSCHDAL-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB CC1CCC(NCCCN(C)C)CC1 19958171 RCVBUUBUHZRFRX-UHFFFAOYSA-N 198.354 2.106 0 40 AEAB C[C@H](O)Cc1ccc(Cl)cc1 32006604 NIMKQJOVJKIOPX-ZETCQYMHSA-N 170.639 2.263 0 40 AEAB CCc1cc(C(=O)O)ccc1F 32914689 LUNPXEOUMUXBDU-UHFFFAOYSA-N 168.167 2.086 0 40 AEAB CC1(C)C(C(=O)O)=Nc2ccccc21 34173862 LZTJAXFZWVNSRF-UHFFFAOYSA-N 189.214 2.135 0 40 AEAB Cc1cccc([C@@H](O)C2CC2)c1 37465584 JDJOHEMCPDGCGY-NSHDSACASA-N 162.232 2.438 0 40 AEAB CC[C@H](C)c1csc(N)n1 37745302 UZWADJYISZVARR-YFKPBYRVSA-N 156.254 2.239 0 40 AEAB in-vitro CC(C)Cn1ncc(N)c1C(F)F 84575320 BFIPUBWCRSLMPN-UHFFFAOYSA-N 189.209 2.059 0 40 AEAB in-vitro O=C(O)c1ccc(-c2cscn2)o1 85392237 RKOYJHXYLNGBAB-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB CO[C@@H]1CC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 104068004 FGBYLGMWZWBXNN-ILAIQSSSSA-N 166.264 2.458 0 40 AEAB CC(C)n1cc([C@@H]2CCCCN2)cn1 107182409 NZYSNZMSNVADLS-NSHDSACASA-N 193.294 2.279 0 40 AEAB Fc1cccnc1Oc1cccnc1 1888870006 NZRIPGOYMGAURJ-UHFFFAOYSA-N 190.177 2.408 0 40 AEAB CSc1nnc(-c2ccco2)o1 73375 ZSXRLPLKYFHLDI-UHFFFAOYSA-N 182.204 2.052 0 40 AEAB O=C(Oc1ccccn1)c1ccccc1 331596 XUJGYIYLPXKHSJ-UHFFFAOYSA-N 199.209 2.301 0 40 AEAB S=C(S)c1ccccc1 1847768 ZGRWZUDBZZBJQB-UHFFFAOYSA-N 154.259 2.292 0 40 AEAB CCCCN1CCN(CCCC)CC1 19370498 GGCZTPHMPWVJEC-UHFFFAOYSA-N 198.354 2.204 0 40 AEAB CCc1ccc([C@H]2CCNC2)cc1 19785202 MIYWEAJLZPJRJE-LBPRGKRZSA-N 175.275 2.326 0 40 AEAB in-vitro CCC(CC)N1CCCC1 33835553 DBZMVMLDZKYIPG-UHFFFAOYSA-N 141.258 2.271 0 40 AEAB Cc1cccc2sc(C(=O)O)nc12 45238159 OGZSALMHZWEKSS-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB C[C@@H](O)Cc1ccc(F)cc1Cl 53784392 CRRAEWFPTCNONK-ZCFIWIBFSA-N 188.629 2.402 0 40 AEAB CNC[C@@H]1C[C@@H]1c1cccc(C)c1 54588314 HHEGRLGQMVFFGO-NWDGAFQWSA-N 175.275 2.318 0 40 AEAB CCOc1ccnc(C(F)(F)F)c1 82046783 IQRKPBKVUDQBAA-UHFFFAOYSA-N 191.152 2.499 0 40 AEAB Cc1c(F)cccc1C(C)(C)O 95739218 CGANATQFVFUQPZ-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB CC(C)=CN1CCCC1 100197111 PAXNHQZTZQFBPC-UHFFFAOYSA-N 125.215 2.006 0 40 AEAB C[Si](C)(C)c1cccc(F)c1 195756234 HREFXRBIIBMQEQ-UHFFFAOYSA-N 168.287 2.371 0 40 AEAB CCC(=O)c1cccc(Cl)n1 199546681 URKBEGOONOKUHZ-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB COC(=O)N1CCc2c(C)cccc21 204997557 GOBGURDACOQVNW-UHFFFAOYSA-N 191.230 2.124 0 40 AEAB C[C@]1(F)CCC[C@@H](CC(=O)O)C1 212584678 GQBHXKWYXVXZQQ-CBAPKCEASA-N 174.215 2.380 0 40 AEAB CCC(=O)Cc1ccc(OC)cc1 1574333 MUUSKLMAQKVLKY-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB CSCCCCSC 1690419 JTFIKVWEZAEFMN-UHFFFAOYSA-N 150.312 2.493 0 40 AEAB CCC[C@H](CC)CC(=O)O 2006815 UWWDUVVCVCAPNU-ZETCQYMHSA-N 144.214 2.287 0 40 AEAB CC[C@H](Nc1cccc(C)c1)C(=O)O 8702730 HEURZHYWCRCFGF-JTQLQIEISA-N 193.246 2.270 0 40 AEAB C[C@@H]1C[C@H]1C(=O)NC1CCCCC1 12986023 XQAWJZJWBWYTTG-PSASIEDQSA-N 181.279 2.091 0 40 AEAB Fc1ccccc1NC[C@H]1CCCO1 20052400 IHJZPTQQYOFETG-SECBINFHSA-N 195.237 2.417 0 40 AEAB Cc1c(Cl)c(N)nn1C(C)C 20313683 FMPUXDGSABDZKY-UHFFFAOYSA-N 173.647 2.008 0 40 AEAB C/C=C/C=C\COC(=O)CCC 31318326 PTJGYWXDEDRLPB-WZWXSLMZSA-N 168.236 2.462 0 40 AEAB Cc1cc(C(=O)N(C)C)sc1C 32721895 OXUPFPWGFMVIQO-UHFFFAOYSA-N 183.276 2.067 0 40 AEAB Cc1ccc2c(O)cc(=O)oc2c1C 38890325 DZGDYAJCQWPAKE-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB Fc1ccc(NC2CC2)cc1 39088463 JFDXGFOMBAHKCU-UHFFFAOYSA-N 151.184 2.400 0 40 AEAB Cc1cccc2cc(C=O)cnc12 49805008 QPNPPGOGYPAUJR-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB c1cc(C[C@@H]2CCCNC2)cs1 69975127 NECAXBAVAQAAJY-VIFPVBQESA-N 181.304 2.290 0 40 AEAB CC(C)(C)OC(=O)N[C@H]1CC1(C)C 83502385 KXWGTWHNXIPOPH-ZETCQYMHSA-N 185.267 2.310 0 40 AEAB Cc1cc(Cl)cc2c1OCN(C)C2 90505160 UIMANWLUQIKICA-UHFFFAOYSA-N 197.665 2.430 0 40 AEAB CC[C@@](C)(O)c1ccc(F)cc1OC 95739085 BZJSCWXNVBJZSS-LLVKDONJSA-N 198.237 2.452 0 40 AEAB CC(C)n1ncc2c1N[C@H](C)CC2 225813108 CCEALIQTYBVNQE-MRVPVSSYSA-N 179.267 2.211 0 40 AEAB CSc1cscc1C(=O)O 334141 RGNPAXORJCAQOD-UHFFFAOYSA-N 174.246 2.168 0 40 AEAB CCC[C@H]1CCCCN1C(=O)OC 1867661 HGSDQWNVTNZWTM-VIFPVBQESA-N 185.267 2.407 0 40 AEAB O=C(C#Cc1ccccc1)C1CCC1 2245593 SAZNGLWNQCAYFS-UHFFFAOYSA-N 184.238 2.407 0 40 AEAB O=Cc1ccc(N2CCCC2)cc1F 4245491 IWDBTRRKFABLOH-UHFFFAOYSA-N 193.221 2.238 0 40 AEAB Cc1nc2c(C)cccc2[nH]1 5200211 NYXKVDPOWQTTNC-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB CCCCCCN1CCC(=O)CC1 12336775 NUPCXPOFGHXLIZ-UHFFFAOYSA-N 183.295 2.232 0 40 AEAB in-vitro Cc1cccc(C)c1N[C@H](C)C(=O)O 16225665 WMSDRWJBTDSIQR-SECBINFHSA-N 193.246 2.188 0 40 AEAB CC(C)Cc1ccc([C@H](C)NN)cc1 19394248 HSOMDZVUZXOQLD-JTQLQIEISA-N 192.306 2.409 0 40 AEAB O=C(O)/C(O)=C/c1ccc(Cl)cc1 19958565 LJIZTSRZWZUBJE-YVMONPNESA-N 198.605 2.324 0 40 AEAB CCCNC(=O)c1ccc(F)cc1F 28210691 OWGMKEGCARVZQL-UHFFFAOYSA-N 199.200 2.105 0 40 AEAB Cc1cccc([C@@H](N)c2ccccn2)c1 37466323 WVFDOYUFYUNJTM-CYBMUJFWSA-N 198.269 2.438 0 40 AEAB in-vitro CCN(CCOC)Cc1ccccc1 48374229 ZINRDSIWJCSTBA-UHFFFAOYSA-N 193.290 2.155 0 40 AEAB Cc1ccc(C[C@@H](C)CN)cc1C 52946800 WWKQYQADNAZBBF-SECBINFHSA-N 177.291 2.441 0 40 AEAB F[C@H]1CCCC[C@H]1NC1CC1 72210144 YETLYOJUAKFJSN-DTWKUNHWSA-N 157.232 2.019 0 40 AEAB CC1(C)CCC[C@@H]1CC(=O)O 83823061 IAXZESAIRXYMDM-SSDOTTSWSA-N 156.225 2.287 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 95863207 YKFHIJHJBUDXFP-LZQZFOIKSA-N 194.274 2.374 0 40 AEAB Fc1ccc2nncc(Cl)c2c1 97758954 VFOBRNBIAYZTNM-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB CCCN[C@H]1C[C@H]2CC[C@H]1C2 101616777 BGQLAJSTSCIEMI-GUBZILKMSA-N 153.269 2.175 0 40 AEAB CC(C)OCC(C)(F)F 149473516 BXPGETNRXBIFLY-UHFFFAOYSA-N 138.157 2.067 0 40 AEAB Cc1ccc2cc(C3CNC3)ccc2n1 238496849 XHZGXDIHADYPOV-UHFFFAOYSA-N 198.269 2.230 0 40 AEAB C[C@@H]1CCC[C@@H](CC(N)=O)CC1 1562256 FTLIHYMVFALFGD-RKDXNWHRSA-N 169.268 2.078 0 40 AEAB CCCN(CCC)C(=O)CC 2004421 ARCMPHHHUFVAOI-UHFFFAOYSA-N 157.257 2.045 0 40 AEAB COc1c(F)ccc(C(C)=O)c1F 2579308 KTZOZLGEZVDGMS-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB N#[N+]c1ccccc1 3876128 CIZVQWNPBGYCGK-UHFFFAOYSA-N 105.120 2.171 0 40 AEAB in-vitro Cc1ccc2[nH]c(=O)cc(Cl)c2c1 5641853 UNZXYBPZCURJMK-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB NCc1cc2c(s1)CCCC2 12394573 ZPGXZQGGSZNSOI-UHFFFAOYSA-N 167.277 2.086 0 40 AEAB in-vitro C[C@@H](CC(=O)O)c1ccccc1F 20259957 FZHRPUPPBOTOHE-ZETCQYMHSA-N 182.194 2.404 0 40 AEAB in-vitro NNc1nc2cc(Cl)ccc2s1 20286059 MJAOIHNAUFRSRU-UHFFFAOYSA-N 199.666 2.235 0 40 AEAB in-vitro CC(=O)CC(=O)C1CCCCC1 26545014 GUHGBXKQVBLQGP-UHFFFAOYSA-N 168.236 2.115 0 40 AEAB O=C(O)/C=C/CCc1ccccc1 33842268 IATNQCGERGDVDN-WEVVVXLNSA-N 176.215 2.260 0 40 AEAB in-vitro CCc1cccc([C@H](C)O)c1 34155965 YZQJOFFFRWMDSY-QMMMGPOBSA-N 150.221 2.302 0 40 AEAB CC(C)OCc1ccccc1C(=O)O 35415231 UXBQRNVDYNZQMX-UHFFFAOYSA-N 194.230 2.310 0 40 AEAB CCC[C@H](C)CNC1CCN(C)CC1 37267040 KSSGNUFDNXJFKB-NSHDSACASA-N 198.354 2.106 0 40 AEAB CC(=O)c1cc(C)c(N)cc1C 39071448 RXQJGDKYXGBWOJ-UHFFFAOYSA-N 163.220 2.088 0 40 AEAB Cc1ccc(C(=O)c2ncco2)cc1 43210558 VJHXFYFKFOZIBS-UHFFFAOYSA-N 187.198 2.214 0 40 AEAB Nc1ccc(Cl)cc1/C=C/C(=O)O 44214793 ADGUBKZWNNXUNX-DAFODLJHSA-N 197.621 2.020 0 40 AEAB Cc1ccc(C2(CO)CC2)cc1 59508666 LKSHAZCGBYIWBR-UHFFFAOYSA-N 162.232 2.019 0 40 AEAB Cc1ccc(C(=O)CC(=O)C(C)C)o1 70953020 RLNQWMJJUUFLIF-UHFFFAOYSA-N 194.230 2.386 0 40 AEAB CC(C)(C)C1CCC(N)(CCO)CC1 83617870 MVYMRTNBGZLYOT-UHFFFAOYSA-N 199.338 2.303 0 40 AEAB OCC12C[C@@H]3C[C@H](CC(F)(C3)C1)C2 100055054 HSPPHIJMDJLXOW-SAAXCQNUSA-N 184.254 2.287 0 40 AEAB COC(=O)c1cscc1Cl 196812790 WEADXQWLGSEVJZ-UHFFFAOYSA-N 176.624 2.188 0 40 AEAB OC[C@H]1CCC[C@H](OC(F)(F)F)C1 953119724 LSZIYBRZAOUUQD-BQBZGAKWSA-N 198.184 2.074 0 40 AEAB CCOC(=O)SC(=S)OCC 1595490 SRMBUOSQQRRJRV-UHFFFAOYSA-N 194.277 2.198 0 40 AEAB CC(C)CCOC(=S)S 1680424 CONMNFZLRNYHIQ-UHFFFAOYSA-N 164.295 2.264 0 40 AEAB CC[C@@H](C)[C@@H]1CCCCN1 3734454 CGPFWODSWBWMPM-BDAKNGLRSA-N 141.258 2.175 0 40 AEAB in-vitro C=C1c2ccccc2NC(=S)N1C 3888786 UXGZBDWDJBBECB-UHFFFAOYSA-N 190.271 2.300 0 40 AEAB in-vitro CC(C)(C)c1ccccn1 13282446 UUIMDJFBHNDZOW-UHFFFAOYSA-N 135.210 2.379 0 40 AEAB in-vitro O=C(O)C=C1CCCCCC1 20259918 SGRBFWWZPBJZJS-UHFFFAOYSA-N 154.209 2.352 0 40 AEAB Clc1ccc(NC2CC2)nc1 20545208 DVUZRDVIBLEDDT-UHFFFAOYSA-N 168.627 2.309 0 40 AEAB CCc1ccc(C(=O)NC2CC2)s1 32820104 IBNIOLJYCYYZHI-UHFFFAOYSA-N 195.287 2.203 0 40 AEAB c1ccc2c3c(ccc2c1)CNCC3 34213042 RJAQRZMCFUMCIL-UHFFFAOYSA-N 183.254 2.486 0 40 AEAB CC[C@]1(C)Oc2ccc(N)cc2O1 39253580 ZFOWCCGICLWLGD-SNVBAGLBSA-N 179.219 2.166 0 40 AEAB in-vitro CCN1C(=O)[C@H]2C=CC=C3C=CC=C1[C@@H]32 76555297 NBGLXLSYTQCGCS-JQWIXIFHSA-N 199.253 2.031 0 40 AEAB CC(=O)[C@@H](C)C(=O)c1ccccc1F 77278658 HUVRBXXVGQUNIT-SSDOTTSWSA-N 194.205 2.234 0 40 AEAB C[C@H]1CCC[C@@H](N)C1(C)C 79554174 RGBPUTXZYPQFKM-JGVFFNPUSA-N 141.258 2.160 0 40 AEAB C[C@@]1(c2cccc(F)c2)CCCN1 82871526 JJKMTCQWFYVUEY-NSHDSACASA-N 179.238 2.424 0 40 AEAB Cc1c(Cl)cc(F)cc1C(=O)O 86472589 ZFQNTGJSHKQLOC-UHFFFAOYSA-N 188.585 2.486 0 40 AEAB Clc1ccnc(OC2CC2)c1 91366053 OIOLAOPZUUQFJR-UHFFFAOYSA-N 169.611 2.276 0 40 AEAB CCSCCN(C)[C@H](C)C1CC1 95960400 CBBQEAIEDSJTHR-SECBINFHSA-N 187.352 2.470 0 40 AEAB O=C1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 100008441 OMIDXVJKZCPKEI-XGEHTFHBSA-N 150.221 2.012 0 40 AEAB C1=C[C@H]2O[C@H]1c1ccccc12 100019356 JWCGDNHAPBZVHD-NXEZZACHSA-N 144.173 2.369 0 40 AEAB CC1(C)[C@@H]2CC[C@](C)(C2)[C@H]1O 100024359 IAIHUHQCLTYTSF-KHQFGBGNSA-N 154.253 2.194 0 40 AEAB in-vitro CC(C)(C)n1nc(C(F)F)cc1O 116396623 HNFLPKBIHSSYAL-UHFFFAOYSA-N 190.193 2.281 0 40 AEAB CCCCNCc1ccnn1CCC 164826813 SQGBUYXHBOPDQI-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB C[C@@H](N)Cc1c[nH]c2ccc(F)cc12 57323 CTGFDWBZMCPVED-SSDOTTSWSA-N 192.237 2.197 0 40 AEAB CC(=O)OCc1ccc(C)cc1C 1718926 IRJIWPLWQGRUAY-UHFFFAOYSA-N 178.231 2.367 0 40 AEAB OCC1(c2ccc(Cl)cc2)CC1 2539638 BGZFRSZKNNOKSW-UHFFFAOYSA-N 182.650 2.364 0 40 AEAB CN(C)[C@H]1CCc2ccccc2C1 5599758 WGCDXGZYCIMFTN-LBPRGKRZSA-N 175.275 2.106 0 40 AEAB CCCCN1CCC[C@@H]1CNCCC 22073423 LEXHRVVPJVOMSZ-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB Cc1c(O)cc2c(c1C)CCC2=O 33966129 MURNEXOTWXDESF-UHFFFAOYSA-N 176.215 2.138 0 40 AEAB CCCOc1ccc(C(=O)O)cc1C 36193813 IMZHJWBRKNYPHJ-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB CCOc1ccc(C(=O)O)c(C)c1C 36200616 ZMXIXQCNUQSDMX-UHFFFAOYSA-N 194.230 2.400 0 40 AEAB O[C@@H]1CCC[C@H]1Nc1ccccc1F 37689908 AIVZWMLWAYSUHL-GHMZBOCLSA-N 195.237 2.151 0 40 AEAB CN1CCC[C@@H]1c1ccco1 40861610 KMVFIIBYOFOADI-MRVPVSSYSA-N 151.209 2.046 0 40 AEAB CNC[C@H]1C[C@@]1(C)c1ccccc1 54589873 UNCNDSKWLLHCIY-NEPJUHHUSA-N 175.275 2.184 0 40 AEAB CCOC(=O)c1c(C)cc(C)nc1C 71255802 USUOSKHCRQMLKP-UHFFFAOYSA-N 193.246 2.184 0 40 AEAB O[C@@H]1C[C@@H]2C=C[C@@H]1c1ccccc12 101037029 PGMBBRDTYVLHNO-XXILOJSOSA-N 172.227 2.188 0 40 AEAB O=Cc1ccnn1C1CCCCC1 107337358 AUXHNVDWIMQORB-UHFFFAOYSA-N 178.235 2.201 0 40 AEAB Cc1ccc(OCC(F)F)cn1 256049494 AEPHVCGWHGTLDE-UHFFFAOYSA-N 173.162 2.034 0 40 AEAB CC[C@@H](C)OCc1ccnn1CC 408715822 FHKMDXXRIYXUNB-SECBINFHSA-N 182.267 2.218 0 40 AEAB C[C@@H](F)CNc1cccc(O)c1 1083811798 QCICRDKICRYXAU-SSDOTTSWSA-N 169.199 2.162 0 40 AEAB CSc1cc(C)nc(SC)n1 1674952 GYMNCTNUNURQSP-UHFFFAOYSA-N 186.305 2.229 0 40 AEAB O=C(O)/C=C/c1ccc(S)cc1 2389584 SLKXZKKNPSNVQO-ZZXKWVIFSA-N 180.228 2.073 0 40 AEAB in-vitro NC/C(=C\Cl)c1ccccc1 13534925 ZJFTZQUVVDDAGU-RMKNXTFCSA-N 167.639 2.225 0 40 AEAB C[C@@H]1CCCC[C@H]1NCCCN(C)C 19958224 KBRBFFKVRBYBAD-VXGBXAGGSA-N 198.354 2.106 0 40 AEAB C/C(=C\CO)c1ccccc1 21997069 GASLYRXUZSPLGV-VQHVLOKHSA-N 148.205 2.082 0 40 AEAB in-vitro C[C@H](O)Cc1cccc(Cl)c1 32006601 FTKJAJSPPQCNKZ-ZETCQYMHSA-N 170.639 2.263 0 40 AEAB COc1ccccc1-n1cnc(C)c1 34865790 CKMFTLUQZCIKFX-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB O=C(O)CCc1ccc2[nH]ccc2c1 35569698 QLLLZURKPNGXFF-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB in-vitro CCOc1cc(C)c(C(=O)O)c(C)c1 36199119 LILWNGGSLROPJC-UHFFFAOYSA-N 194.230 2.400 0 40 AEAB Cc1ccc2c(c1)C(C)(C)C(=O)N2 41199230 YISWZQCEBFLMEK-UHFFFAOYSA-N 175.231 2.225 0 40 AEAB in-vitro CCOc1ccc([C@@H]2C[C@H]2CN)cc1 41205287 ATLDPPXBSALOLY-JQWIXIFHSA-N 191.274 2.148 0 40 AEAB CC[C@H](C)CC[C@H](C)N 44463403 IGELDTXGMACMRK-YUMQZZPRSA-N 129.247 2.160 0 40 AEAB C[C@@H]1NCC[C@H]1c1ccc(F)c(F)c1 51953947 OTMSVRWOJMNAQZ-IONNQARKSA-N 197.228 2.430 0 40 AEAB CC(C)O[C@@H]1CCCCC[C@H]1N 54036222 BAVZGQJPMLRYFK-NXEZZACHSA-N 171.284 2.071 0 40 AEAB Oc1cc(-c2cc(F)cc(F)c2)no1 71976580 BXENWBJGZFQBKL-UHFFFAOYSA-N 197.140 2.325 0 40 AEAB CSc1ncccc1[C@@H]1CCCN1 72216923 MZHHUKCIKIWZHY-VIFPVBQESA-N 194.303 2.228 0 40 AEAB CO[C@H](c1ccc(CN)cc1)C(C)C 85391590 QAHSSTKFTHHBJX-LBPRGKRZSA-N 193.290 2.489 0 40 AEAB CC1(C)CNCc2c(F)cccc21 91368640 RMZHTVZPKNPNSE-UHFFFAOYSA-N 179.238 2.207 0 40 AEAB CC[C@](C)(O)c1cccc(N(C)C)c1 95739066 KMCXXYQZUPALSG-LBPRGKRZSA-N 193.290 2.370 0 40 AEAB CC(F)(F)c1ccccc1CN 96024898 NRWYQKMFOPAOQA-UHFFFAOYSA-N 171.190 2.257 0 40 AEAB CCCCN(C)CC[C@H](N)C(C)C 96523806 OPSNCHQWKASKBJ-NSHDSACASA-N 186.343 2.092 0 40 AEAB CC(C)n1nc(C2CCC2)cc1N 96525734 BEDPBIQHXZNEHM-UHFFFAOYSA-N 179.267 2.314 0 40 AEAB CSc1c(F)cc(O)cc1F 223316883 GDXZYGDCEFCNIM-UHFFFAOYSA-N 176.187 2.392 0 40 AEAB CC1=CC[C@@H](C2OCCO2)CC1 493982 AFEQYBMEZSFBMM-SECBINFHSA-N 168.236 2.106 0 40 AEAB CC1(C)[C@@H]2CC=C(CCO)[C@H]1C2 1087345 ROKSAUSPJGWCSM-NXEZZACHSA-N 166.264 2.361 0 40 AEAB endogenous,in-man CC(C)CC(=O)N1CCCC[C@@H]1C 1456497 JHSBCXDEYHDBAH-JTQLQIEISA-N 183.295 2.434 0 40 AEAB Cc1c(N)ncc2ccccc12 1565750 DWLVOLHIRQSGOK-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB COc1ccc(/C=C(/C)CO)cc1 1633877 KYXORSQDCSEJGP-CLFYSBASSA-N 178.231 2.091 0 40 AEAB CC1(C)[C@H]2CCC(=O)O[C@@H]1CC2 1702858 YHPHLLXOGWABGU-HTQZYQBOSA-N 168.236 2.128 0 40 AEAB CC[C@@H](C)CCC(=O)[C@@H](C)C(=O)O 1868399 YCBGDUYSSZBBNC-HTQZYQBOSA-N 186.251 2.103 0 40 AEAB c1ccc(CN[C@@H]2CCSC2)cc1 6784967 XDXHUSNUZZWGAJ-LLVKDONJSA-N 193.315 2.282 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2[C@@H](C)O)cc1 20392252 ZLPZLCQXJTVCKY-YUSALJHKSA-N 176.259 2.479 0 40 AEAB O=C(c1ccc(Cl)o1)N1CCCC1 32726868 GTRKIGKUQCHIPX-UHFFFAOYSA-N 199.637 2.169 0 40 AEAB O=C(c1ccc(O)cc1)c1cccnc1 33506306 FLWUMGDFGOLPGQ-UHFFFAOYSA-N 199.209 2.018 0 40 AEAB O=C(O)[C@H]1C[C@@H]1c1cc(F)ccc1F 37381135 JBZJYHGCTGBDMR-SVRRBLITSA-N 198.168 2.153 0 40 AEAB in-vitro C=Cc1cc(OC)ccc1F 39088501 PLJQGDFZDYGZBW-UHFFFAOYSA-N 152.168 2.477 0 40 AEAB NCCO[C@@H](c1ccccc1)C1CC1 71505861 KUGRVCVJUHWYPQ-LBPRGKRZSA-N 191.274 2.113 0 40 AEAB OCc1cccc(CC2CC2)c1 79006959 VSOHADOXOIPHSI-UHFFFAOYSA-N 162.232 2.131 0 40 AEAB COc1cc(Cl)c(C)cc1CO 83227913 PMBDVLQLGYJCFW-UHFFFAOYSA-N 186.638 2.149 0 40 AEAB O=C(O)[C@@H]1CCCC2(CC2)C1 84304477 ZOQQTCPUNHQTIR-SSDOTTSWSA-N 154.209 2.041 0 40 AEAB in-vitro NC[C@@H]1CCC[C@H](OC(F)(F)F)C1 953075482 JQJPUXVNCARTEE-RQJHMYQMSA-N 197.200 2.040 0 40 AEAB NC1(Cc2cccc(Cl)n2)CCC1 1857780054 DKVMNJCKXZXQKB-UHFFFAOYSA-N 196.681 2.159 0 40 AEAB Clc1ccc2cncnc2c1 392360 YAPDIXAODMCKCH-UHFFFAOYSA-N 164.595 2.283 0 40 AEAB C[n+]1ccsc1-c1ccccc1 1462958 LAVTXUMUPTWTSW-UHFFFAOYSA-N 176.264 2.240 0 40 AEAB c1ccc(OC[C@H]2CCCO2)cc1 1602673 LUHHWJOKWWYGBY-LLVKDONJSA-N 178.231 2.244 0 40 AEAB Cn1c(C2CC2)nc2ccccc21 5234778 KJTLXZRNCLNSDO-UHFFFAOYSA-N 172.231 2.451 0 40 AEAB CSC1=Nc2ccccc2CN1 5721304 HDLNONWNIUHXLP-UHFFFAOYSA-N 178.260 2.140 0 40 AEAB in-vitro CCCN[C@@H](C)[C@H](C)CC 20084302 XIGAQVHJQKWWCO-BDAKNGLRSA-N 143.274 2.421 0 40 AEAB COc1ccc2ncc(C=O)cc2c1 32099246 XUZDZJCVUKXINT-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB CC(C)c1ccc(C=O)cn1 34300098 JWIPUXPJHVUROQ-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB O=Cc1c[nH]nc1/C=C/c1ccccc1 34925443 KUFBNMYIOSTKQE-VOTSOKGWSA-N 198.225 2.393 0 40 AEAB C=Cc1ccc(F)c(OC)c1 39088466 DZLOHPHZZUACPX-UHFFFAOYSA-N 152.168 2.477 0 40 AEAB CC(C)CNc1cc(Cl)ncn1 40422366 PBOXDEVGXRUQJT-UHFFFAOYSA-N 185.658 2.198 0 40 AEAB in-vitro Cc1cccc([C@@H](C)CN)c1 41046989 HAAKRJFFUVWYAE-VIFPVBQESA-N 149.237 2.057 0 40 AEAB in-vitro CC(C)[C@@H](C)NCCN1CCCCC1 42223628 AJXZZIRCRXIVIR-GFCCVEGCSA-N 198.354 2.106 0 40 AEAB CCN(CCOC)C1CCCCC1 58166920 YEOPYIVQDOQBGU-UHFFFAOYSA-N 185.311 2.287 0 40 AEAB CC(=O)c1cnccc1C(F)(F)F 67172329 CLFZUPPNZLYDKP-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB N[C@H](c1ccccc1F)C(F)(F)F 72191394 OFKUROIPPDLIJP-SSDOTTSWSA-N 193.143 2.388 0 40 AEAB CC[C@@H]1CN(C)c2ccccc2CN1 74941940 ODVFFHXGAPVFAD-LLVKDONJSA-N 190.290 2.005 0 40 AEAB in-vitro CC(C)CCN(C)c1nc(N)cs1 103694473 SBTRMXIBRJDQAI-UHFFFAOYSA-N 199.323 2.208 0 40 AEAB CC[C@@H]1Cc2c(N)ccc(F)c2O1 616567657 JRIIUFWBNVGNBJ-ZCFIWIBFSA-N 181.210 2.121 0 40 AEAB Cc1cccc2c3c([nH]c12)CNCC3 20437 BTKJQUALQIBJKQ-UHFFFAOYSA-N 186.258 2.122 0 40 AEAB CC[C@@](C)(O)C(C)(C)C 2029323 KLIHWYNSISMOMR-MRVPVSSYSA-N 130.231 2.194 0 40 AEAB COc1[nH]c2ccccc2c1OC 2572393 NKROKGXCQINQQK-UHFFFAOYSA-N 177.203 2.185 0 40 AEAB Cc1cc2oc(=O)cc(C)c2cc1O 6281638 WPUXTFGYXNEYBJ-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB CC(C)(N)[C@@H](O)c1ccc(Cl)cc1 19684229 LAYFAMLFEOTQRU-VIFPVBQESA-N 199.681 2.111 0 40 AEAB CCN1CCCc2ccc(N)cc21 19779400 ZZPKINJWYKYTAC-UHFFFAOYSA-N 176.263 2.041 0 40 AEAB in-vitro CCCCCCNC1CCN(C)CC1 20143519 MHQGZPUZPBYBBU-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB Cc1ccc([C@@H](N)C(C)C)o1 21949414 XPZNSCFAWCDNPR-VIFPVBQESA-N 153.225 2.244 0 40 AEAB O=Cc1cc(C2CC2)cs1 22200620 JWHWSTFIAGUCEM-UHFFFAOYSA-N 152.218 2.438 0 40 AEAB Clc1ccc(C2=CCNCC2)cn1 27646752 HAYFKIUROKUGCU-UHFFFAOYSA-N 194.665 2.112 0 40 AEAB in-vitro COc1cccc([C@@H]2NCCS2)c1 33855255 MAZFHPGDLDKIHS-SNVBAGLBSA-N 195.287 2.030 0 40 AEAB O=C(O)C1(Cc2ccc(F)cc2)CC1 34425090 JESFUYHNUATMNP-UHFFFAOYSA-N 194.205 2.233 0 40 AEAB in-vitro CCCCn1cc[n+](CCCC)c1 34563024 NWXVIUBYBJUOAY-UHFFFAOYSA-N 181.303 2.376 0 40 AEAB CC(C)(C)N1Cc2ccccc2C1=O 34759690 AGFHSNBWCCFYKZ-UHFFFAOYSA-N 189.258 2.441 0 40 AEAB CC(=O)c1cc(OC(C)C)ccc1O 35970802 WUBUMWDDBZWMMS-UHFFFAOYSA-N 194.230 2.382 0 40 AEAB C[C@@H](O)Cc1nc2ccccc2s1 45236338 KYXMLFYNJMFUPZ-SSDOTTSWSA-N 193.271 2.220 0 40 AEAB in-vitro C[C@H]1NCC[C@H]1c1ccc(F)c(F)c1 51953945 OTMSVRWOJMNAQZ-VXNVDRBHSA-N 197.228 2.430 0 40 AEAB CC[C@H](C)CNCC1(O)CCCCC1 54471089 SJRZAXXCNYBNOM-NSHDSACASA-N 199.338 2.317 0 40 AEAB CC(C)Oc1ccccc1C[C@@H](C)O 58002635 OBYFDIBXMYEEBE-SNVBAGLBSA-N 194.274 2.397 0 40 AEAB CCCN[C@@H]1C[C@H](OCC)C1(C)C 68577428 LWQXKQVCJVERMY-ZJUUUORDSA-N 185.311 2.190 0 40 AEAB in-vitro CCc1ccc(/C=C/CN)cc1 69049890 BHCZLFVFYWWSEV-ONEGZZNKSA-N 161.248 2.221 0 40 AEAB CC(C)c1cccc(N(C)C(N)=O)c1 95955126 SUTSQCHNNZEQRE-UHFFFAOYSA-N 192.262 2.325 0 40 AEAB C[C@@H]1[C@@H](CN)C[C@@H]2C[C@@H]1C2(C)C 100386057 MUOITVAMHSVXLO-KYXWUPHJSA-N 167.296 2.263 0 40 AEAB Cc1nc(C(F)F)cs1 113626125 OMBKDUUBXSEKKU-UHFFFAOYSA-N 149.165 2.389 0 40 AEAB C[Si](C)(C)C/C=C\O 299888436 JKKTXDCTGMUFBS-PLNGDYQASA-N 130.263 2.396 0 40 AEAB Cc1cc(C)c(CC(=N)N)cc1C 1442851 AISKATNWBKCKBA-UHFFFAOYSA-N 176.263 2.090 0 40 AEAB Cn1cc(CNc2ccccc2)cn1 2536117 DEAJGUIHLOPJRC-UHFFFAOYSA-N 187.246 2.032 0 40 AEAB in-vitro Cc1cccc(C[C@@H](C)C(=O)O)c1 11976445 FNGLETXVZLYCIP-SECBINFHSA-N 178.231 2.258 0 40 AEAB O=c1oc(Cl)cc2ccccc12 13527036 ITVAVBDLYOFKIJ-UHFFFAOYSA-N 180.590 2.446 0 40 AEAB in-vitro C[C@H]1CCC[C@@H](NC2CC2)C1 21956789 CMLXXGUQXTZGFC-WCBMZHEXSA-N 153.269 2.317 0 40 AEAB CC1(C)NCCc2ccccc21 32189071 PJFODMSKYKYLCZ-UHFFFAOYSA-N 161.248 2.067 0 40 AEAB in-vitro CCN(CC)CCC[C@H]1CCCNC1 34449393 SVLZCQVQYAQJKI-GFCCVEGCSA-N 198.354 2.108 0 40 AEAB Cc1ccc(Cl)c(OC[C@H]2CO2)c1 36669645 DAGBZRAFMXTXNY-MRVPVSSYSA-N 198.649 2.426 0 40 AEAB in-vitro CSc1ccccc1[C@@H](C)N 38063743 NEDKHXZAHJNUOU-SSDOTTSWSA-N 167.277 2.428 0 40 AEAB Cc1ccc(C[C@H](C)N)cc1F 44460805 IXXIMMDKERISNO-QMMMGPOBSA-N 167.227 2.024 0 40 AEAB CNC[C@@H]1C[C@@]1(C)c1cccs1 54589249 SQENMZMZVXIFNY-WCBMZHEXSA-N 181.304 2.245 0 40 AEAB CCc1sc(C(=O)N(C)C)cc1C 58307759 CPPFDDLHBVNLQX-UHFFFAOYSA-N 197.303 2.321 0 40 AEAB CC[C@H](N)COCc1ccc(F)cc1 74496229 UXSVIVZVTUMMRF-NSHDSACASA-N 197.253 2.080 0 40 AEAB O=C(O)CC1(c2cccc(F)c2)CC1 84355192 NHHRFNOEENJVSI-UHFFFAOYSA-N 194.205 2.332 0 40 AEAB Nc1cccc(OC(F)F)c1F 95831374 CZRZXNSXNQBBCM-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB COC(=O)c1c[nH]cc1C(C)(C)C 199823208 VFUDFLXHEMZKAR-UHFFFAOYSA-N 181.235 2.099 0 40 AEAB Cc1cn2c3ccccc3n(C)c2n1 349592 DOOLMIOTDTWEMD-UHFFFAOYSA-N 185.230 2.134 0 40 AEAB CCOC(=O)[C@H](C)Oc1ccccc1 1459089 IQNBTWADYKHANG-VIFPVBQESA-N 194.230 2.017 0 40 AEAB CCN(CC)c1cccc(N)c1 1610350 KFSNHOUZAIGMAF-UHFFFAOYSA-N 164.252 2.115 0 40 AEAB CC[C@H](C(=O)O)C(C)(C)C 2046396 SGPSHLUFQAXIAO-ZCFIWIBFSA-N 144.214 2.143 0 40 AEAB CC[C@H](C)[C@@H](CC)OC(C)=O 5925327 IAGFRJOWIZRHRV-IONNQARKSA-N 158.241 2.374 0 40 AEAB CCC[C@H](NC1CCCCC1)C(=O)O 8730677 LEEZSVGKJNHAFN-JTQLQIEISA-N 199.294 2.162 0 40 AEAB CCC(=O)Oc1sc(C)nc1C 12358917 PEMGSWBNOOUPHK-UHFFFAOYSA-N 185.248 2.075 0 40 AEAB O=C(O)/C=C(/Cl)c1ccccc1 12495533 SYLUOHMELSXJDK-SOFGYWHQSA-N 182.606 2.351 0 40 AEAB C[C@H]1C[C@@H]1C(=O)Nc1ccccc1 12975033 BCXSTAHNWKWQEX-WPRPVWTQSA-N 175.231 2.281 0 40 AEAB CC1(C)CC(N)(C(F)(F)F)C1 17415341 MFXVQMQNQRCXSI-UHFFFAOYSA-N 167.174 2.066 0 40 AEAB Cc1ccc(C(=O)N2CCCC2)s1 33019287 ZXAZYQNOOORQPV-UHFFFAOYSA-N 195.287 2.293 0 40 AEAB CCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 33028608 QEONNNHTLGHNNF-KXUCPTDWSA-N 183.295 2.337 0 40 AEAB Clc1cncc([C@H]2CCCN2)c1 34179856 YEMCOBNEQWNDEO-SECBINFHSA-N 182.654 2.160 0 40 AEAB in-vitro Cc1ccc(-n2cc(C)cn2)c(N)c1 37676769 BHXHMUPTSIFQNH-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB in-vitro CC[C@@H](C)n1nc(C)c(C(=O)O)c1C 40930690 QVAIRZAEYQLBRJ-ZCFIWIBFSA-N 196.250 2.169 0 40 AEAB CCC(=O)c1cccc(F)c1O 41168158 YLYSQFQRSDBFLG-UHFFFAOYSA-N 168.167 2.124 0 40 AEAB in-vitro CSCC(=O)Nc1cccc(F)c1 58263851 BUMPQZLMVYDPNM-UHFFFAOYSA-N 199.250 2.127 0 40 AEAB C1=C[C@H]2C=C[C@@H]3CC=C1[C@H]32 71785626 RZYBQZRCZADBQO-FXBDTBDDSA-N 130.190 2.305 0 40 AEAB C[C@H]1CCC[C@H](N)C1(C)C 79554167 RGBPUTXZYPQFKM-YUMQZZPRSA-N 141.258 2.160 0 40 AEAB O=C(O)[C@H]1CCOCC12CCCCC2 82384487 LRAWSGKSYHZRJU-SECBINFHSA-N 198.262 2.058 0 40 AEAB Cc1c(C(=O)O)ccn1C(C)C 84428593 ZDPWRSPHMABPFD-UHFFFAOYSA-N 167.208 2.076 0 40 AEAB in-vitro CC(C)NC[C@@H](C)C1CC1 85393868 RECXEKUBWMPINT-MRVPVSSYSA-N 141.258 2.031 0 40 AEAB Cc1cc(Cl)nc(CC2CC2)n1 87580579 SWDXLKSMRZROJK-UHFFFAOYSA-N 182.654 2.391 0 40 AEAB Cc1cccc2ncc(Cl)n12 89201816 NTXUDLSLVUMIKK-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB Cc1cc2cc(C(=O)O)ccc2cn1 95630914 JFIANAOVVFQMDM-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1cccs1 242400209 AQUJTLILNLTROE-BIIVOSGPSA-N 167.277 2.199 0 40 AEAB CCCC(=O)Nc1ccc(C)cc1O 1017176 AKXXWOQIECWIEH-UHFFFAOYSA-N 193.246 2.439 0 40 AEAB N[C@H]1CC[C@@H]2CCCC[C@@H]2C1 4218862 FFROQSBSJYRALS-AEJSXWLSSA-N 153.269 2.304 0 40 AEAB CCOc1ccccc1[C@@H](C)NC 21965310 KBLKFEOMDOIWOH-SECBINFHSA-N 179.263 2.366 0 40 AEAB CC[C@@H]1CCCCN1C1CCNCC1 31992560 WKZIMNAVEOJMLB-LLVKDONJSA-N 196.338 2.003 0 40 AEAB CC(C)C(=O)CC[C@H](C)CC(=O)O 39205839 SCOSFCLSJUKLDZ-QMMMGPOBSA-N 186.251 2.103 0 40 AEAB NCCCCCOC1CCCCC1 49582101 JSYZYYRPCYNZCR-UHFFFAOYSA-N 185.311 2.465 0 40 AEAB in-vitro Fc1cccnc1NCC(F)(F)F 54700517 ZFBXGWWGNGGHDV-UHFFFAOYSA-N 194.131 2.195 0 40 AEAB FC1(F)CNc2ccccc2O1 90225683 JSHKEGBIEMCGIG-UHFFFAOYSA-N 171.146 2.084 0 40 AEAB in-vitro CC(=O)S[C@H]1C[C@@H]2CC[C@@H]1C2 100116992 AKEZPHRQPYDGQV-HLTSFMKQSA-N 170.277 2.455 0 40 AEAB O=C(c1c(F)cccc1F)C(F)F 157640203 DKKAOYUAVSGBSU-UHFFFAOYSA-N 192.111 2.413 0 40 AEAB CC(C)C(C)(C)CNC1CSC1 307954713 DIFBJQBARORCQW-UHFFFAOYSA-N 187.352 2.374 0 40 AEAB C[C@@H](CC(F)(F)F)NC1CSC1 308031517 JAOSDJOOYKGCRS-YFKPBYRVSA-N 199.241 2.032 0 40 AEAB O=C1CCC[C@@H](OC(F)(F)F)C1 953102143 KNPHTFJOLYCIOF-ZCFIWIBFSA-N 182.141 2.035 0 40 AEAB CC(C)=CC(=O)NCc1ccccc1 145630 KRPRWOXUFAQNOP-UHFFFAOYSA-N 189.258 2.269 0 40 AEAB CC1(C)C=CC=C(CO)C=C1 2508019 SUNFOPSZDVOZOS-UHFFFAOYSA-N 150.221 2.057 0 40 AEAB N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 4218860 FFROQSBSJYRALS-IVZWLZJFSA-N 153.269 2.304 0 40 AEAB in-vitro c1cncc(C2=NCCCC2)c1 14722833 AUBPMADJYNSPOA-UHFFFAOYSA-N 160.220 2.055 0 40 AEAB biogenic,in-vitro CCOC(=O)Nc1cccc(N)c1C 19395817 CUARKGNESAJPQR-UHFFFAOYSA-N 194.234 2.146 0 40 AEAB in-vitro CC(C)Cc1ccc(O)cc1O 34195613 IFVWLEMMYISKHW-UHFFFAOYSA-N 166.220 2.296 0 40 AEAB in-vitro CCn1ccc(=S)cc1 34266839 UEJVBEPNUJYJDF-UHFFFAOYSA-N 139.223 2.237 0 40 AEAB COCC(=O)c1ccc(C)cc1C 36180320 BJTQZKJEZATYQR-UHFFFAOYSA-N 178.231 2.133 0 40 AEAB CC(=O)[C@H]1CCCC[C@@H]1C 39276195 VZELQXKHIHNPLU-CBAPKCEASA-N 140.226 2.402 0 40 AEAB CC[C@@H](C)Nc1cncc(Cl)n1 42783874 ALXVKBWPBCONQO-ZCFIWIBFSA-N 185.658 2.340 0 40 AEAB C[C@H](CN)Oc1cccc(Cl)c1 49832506 OQUPPUVKQSGOEL-SSDOTTSWSA-N 185.654 2.066 0 40 AEAB in-vitro Fc1ccc(F)c(C[C@@H]2CCCN2)c1 69841727 SUMGGXXDCASROT-JTQLQIEISA-N 197.228 2.259 0 40 AEAB Nc1cncnc1C1CCCCC1 75461916 QIPUIFOBQRQACR-UHFFFAOYSA-N 177.251 2.107 0 40 AEAB CC(C)N[C@@H](C)c1ccn(C)c1 78405978 IZLCGGGBGWCWPJ-VIFPVBQESA-N 166.268 2.084 0 40 AEAB O=Cc1ccc2c(F)cccc2n1 85399051 GYKAXROZYJLSGO-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB O=C1[C@@H]2CC3C[C@@H]1CC(F)(C3)C2 100258705 ZBDVRJNXUKDRAZ-FATLICPNSA-N 168.211 2.104 0 40 AEAB CC1(C)[C@@H]2CC[C@@H]1[C@H](CO)C2 104145995 CXFIRPMLQGWKPT-DJLDLDEBSA-N 154.253 2.051 0 40 AEAB CC[C@@H]1N[C@@H](C)Cc2[nH]ccc21 223708661 WLPLOGZYKCBALW-CBAPKCEASA-N 164.252 2.000 0 40 AEAB FC(F)c1cnc(N2CCCC2)nc1 336185427 HZKNIHAGZPMIAE-UHFFFAOYSA-N 199.204 2.014 0 40 AEAB Cn1ncc2c1C1CCC2CC1 575425252 SALADFZJQDERQP-UHFFFAOYSA-N 162.236 2.175 0 40 AEAB CC(C)=CCOc1cc(C)ncn1 1775973089 HMJABYRIUKFIIV-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB O=C(OCCCF)c1ccccc1 2034422 FWFWAWNZMBTGHN-UHFFFAOYSA-N 182.194 2.203 0 40 AEAB NC(=O)c1ccc(-c2ccccc2)o1 3434851 ZNMIEYHOIRLLES-UHFFFAOYSA-N 187.198 2.046 0 40 AEAB Cc1ccc(-c2nc(CO)co2)cc1 36757624 HVGPWZHABSIURE-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB in-vitro CCC[C@@H](N)CN(CCC)CCC 36873515 YNIAYYDFMNIJJU-LLVKDONJSA-N 186.343 2.236 0 40 AEAB C[C@@H]1C[C@@H]1[C@H](N)c1ccccc1 36998892 BXYWWPNLOCZWIV-DVVUODLYSA-N 161.248 2.342 0 40 AEAB in-vitro Cc1cc(F)cc2c1CC[C@@H]2N 50568879 UBXRNRVDWIOOKP-JTQLQIEISA-N 165.211 2.080 0 40 AEAB NCC1(Cc2cccc(F)c2)CC1 74304931 BANHPWNNVJOTNQ-UHFFFAOYSA-N 179.238 2.107 0 40 AEAB O[C@@H]1CC=C(Cl)c2cccnc21 88466471 RWPWQYXFGFYJBA-MRVPVSSYSA-N 181.622 2.098 0 40 AEAB C[C@@H](F)COc1ccccc1O 212427646 SCGTYGZIYIRHPT-SSDOTTSWSA-N 170.183 2.129 0 40 AEAB NCc1cc(C2CC2)n2c1CCCC2 218298666 YVRQQMXUMHUQRX-UHFFFAOYSA-N 190.290 2.161 0 40 AEAB CCC/C=C/CCC(=O)O 2017352 PFHBCQFBHMBAMC-SNAWJCMRSA-N 142.198 2.208 0 40 AEAB endogenous,in-man Cc1cc(O)cc(O)c1Cl 5724881 VYGLBTZLOQTMBG-UHFFFAOYSA-N 158.584 2.060 0 40 AEAB Cc1csc(NC(=O)C(C)C)n1 5756469 WPYMXUMPYMCFRQ-UHFFFAOYSA-N 184.264 2.046 0 40 AEAB CC(=O)c1cccc2nc(C)oc12 12336424 QHKORIZTRRKXFC-UHFFFAOYSA-N 175.187 2.339 0 40 AEAB in-vitro CC(=O)[C@H](c1ccccn1)C(C)C 13208945 XVNHFLRKTXTGOP-LLVKDONJSA-N 177.247 2.410 0 40 AEAB Cc1c(Cl)cccc1C(N)=S 32138421 PEUCTISHCLIJNM-UHFFFAOYSA-N 185.679 2.283 0 40 AEAB O=Cc1ccccc1OCC(F)F 37756015 PGLAIFNZARLDOQ-UHFFFAOYSA-N 186.157 2.143 0 40 AEAB CSCc1ccccc1N 38063519 OKGQEPLDIUYWGI-UHFFFAOYSA-N 153.250 2.132 0 40 AEAB in-vitro COc1nc(Cl)nc2ccccc12 39268454 CIAADIPJOLLZFK-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB in-vitro Nc1ncc(C2CCCCC2)cn1 72192100 OXBJITNIEIJQGP-UHFFFAOYSA-N 177.251 2.107 0 40 AEAB CC[C@@H](C)[C@@H](N)C(C)C 72207919 IQQKAZBCYSDOLA-SFYZADRCSA-N 129.247 2.016 0 40 AEAB CSc1cc(C)c([C@@H](C)O)cn1 72223029 SCCXYFAYFLCYTP-SSDOTTSWSA-N 183.276 2.165 0 40 AEAB CCc1oc(C)c(C)c1C(=O)O 77088722 GUNFDMMGDIVDEM-UHFFFAOYSA-N 168.192 2.157 0 40 AEAB Cc1nnc(Cl)c(C)c1C 84025438 DEJQLXAFELDPEA-UHFFFAOYSA-N 156.616 2.055 0 40 AEAB in-vitro O=C(CC(=O)C1CC1)c1ccccc1 100621587 ZEPXXRGMHZRBKL-UHFFFAOYSA-N 188.226 2.239 0 40 AEAB in-vitro O=C(O)c1c(F)cccc1C(F)F 213442969 SNYHQQGAAXXMLX-UHFFFAOYSA-N 190.120 2.462 0 40 AEAB Cc1ccc(F)cc1N[C@@H]1CC[C@H]1O 585298996 YLQRYPIQQOMWKF-MWLCHTKSSA-N 195.237 2.069 0 40 AEAB O=C1CSCc2sccc21 1608423 CVHNXSJXGCMRKF-UHFFFAOYSA-N 170.258 2.178 0 40 AEAB Cc1nc2c(F)c(F)ccc2[nH]1 2567193 AHADTXWZEGNYPW-UHFFFAOYSA-N 168.146 2.150 0 40 AEAB in-vitro C[C@@]1(C(=O)Nc2ccccc2)CS1 5359674 PBMQUWGZTHEOCC-JTQLQIEISA-N 193.271 2.131 0 40 AEAB CC[C@H]1NCCc2cc(OC)ccc21 11598197 NKIYISHHCOUABG-GFCCVEGCSA-N 191.274 2.292 0 40 AEAB CC(C)c1cc([C@@H]2CCCN2)on1 12397620 AOVXBLGZZGFZSD-QMMMGPOBSA-N 180.251 2.223 0 40 AEAB Cc1ccc([C@@H](C)CN)cc1C 19726059 MVKGOFCVGFYCGT-JTQLQIEISA-N 163.264 2.366 0 40 AEAB C=CC(=O)Nc1ccccc1C(C)=O 34133699 LKKIPAQMAWIMLX-UHFFFAOYSA-N 189.214 2.014 0 40 AEAB Nc1cccc2c1[nH]c1c(N)cccc12 34236418 VWOQVBDUUDGYJA-UHFFFAOYSA-N 197.241 2.486 0 40 AEAB CCC[C@@H](N)CN1CCCCCCC1 36873605 WTKPQDADVZMBLA-GFCCVEGCSA-N 198.354 2.380 0 40 AEAB NCC1(Sc2ccccc2)CC1 62151967 XVHVQEQFDFBYTE-UHFFFAOYSA-N 179.288 2.270 0 40 AEAB in-vitro CNCc1csc2c1CCCC2 64874368 VLPHSBXYVBKWHZ-UHFFFAOYSA-N 181.304 2.346 0 40 AEAB COCc1cccc2cnccc12 72206979 KIMIAHLSBIVGGO-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB O=C(CC1CCCC1)Nc1cnoc1 75170795 FURAXVAYZWAUCO-UHFFFAOYSA-N 194.234 2.193 0 40 AEAB Oc1ccc([C@H]2CCCCN2)cc1 82869897 YDYOXZKGPNTYAV-LLVKDONJSA-N 177.247 2.207 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](CO)C2 101218524 BHBAWDLBEMVNAQ-QXEWZRGKSA-N 168.280 2.441 0 40 AEAB CO[C@H]1CC[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 104068000 FGBYLGMWZWBXNN-UVOCVTCTSA-N 166.264 2.458 0 40 AEAB Oc1cccc(-c2cocn2)c1 168899973 OEKYKXPWWDFBTP-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB C[Si](C)(C)CNC[Si](C)(C)C 195755272 BZJILDWKZIVTPE-UHFFFAOYSA-N 189.451 2.331 0 40 AEAB CSc1cc(F)c(O)cc1F 642814338 FQCJSMSGRIMBDI-UHFFFAOYSA-N 176.187 2.392 0 40 AEAB O=C(O)c1cncc(Cl)c1Cl 2386409 FLHXJEWJASHMBK-UHFFFAOYSA-N 192.001 2.087 0 40 AEAB in-vitro CCCCCC(=O)Nc1nncs1 3016651 IBFIPJSOPFUBSF-UHFFFAOYSA-N 199.279 2.057 0 40 AEAB C[C@H]1CO[C@@H]([C@@H]2CC=CC[C@H]2C)O1 4536134 FAIAUYJGTRXRIK-LMLFDSFASA-N 182.263 2.350 0 40 AEAB CCCC(=O)Nc1cc(N)ccc1C 8703448 ZJTNDVGGKGSTIB-UHFFFAOYSA-N 192.262 2.316 0 40 AEAB CCNc1ccc(OC)cc1OC 19903469 BLVFDQZIXJCJPX-UHFFFAOYSA-N 181.235 2.136 0 40 AEAB CCNc1cc(C)ccc1OC 19914543 YFUZGYMEYDWBTN-UHFFFAOYSA-N 165.236 2.435 0 40 AEAB CCCNC(=O)N1CCCCCCC1 20515172 PRSXIHQDJFLQGR-UHFFFAOYSA-N 198.310 2.372 0 40 AEAB CCCC[C@H]1CCC[C@@H]1N 42397749 SKBPHDIPQLGWNR-IUCAKERBSA-N 141.258 2.304 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccc(C)cc1 54588556 VGQGBZHDCGMTKZ-NEPJUHHUSA-N 175.275 2.318 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccccc1F 54588811 WLPJDPNIDHWQIC-SCZZXKLOSA-N 179.238 2.149 0 40 AEAB O=C(c1ccc(F)cc1F)C(F)F 59452304 UIGSQADPRICSOI-UHFFFAOYSA-N 192.111 2.413 0 40 AEAB CC(=O)[C@H](C)C(=O)c1ccccc1F 77278656 HUVRBXXVGQUNIT-ZETCQYMHSA-N 194.205 2.234 0 40 AEAB Nc1c(Cl)ccc(F)c1F 91252175 WBLYPLRDZHWMPV-UHFFFAOYSA-N 163.554 2.200 0 40 AEAB Nc1ccccc1-c1ccc(F)cn1 91362157 ITKSWSQUENSIEO-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CCCOc1cc(F)ccc1CO 95739754 DMOVGTQKYLRUHF-UHFFFAOYSA-N 184.210 2.107 0 40 AEAB CCC[C@](C)(CC)P(=O)(O)O 116192905 KYKQOFKLMXZCGS-ZETCQYMHSA-N 180.184 2.133 0 40 AEAB C[C@@H]1C[C@H](C(=O)O)C[C@H](C)C1 166417184 IBKKIFZBAGGCTR-RNLVFQAGSA-N 156.225 2.143 0 40 AEAB CC(C)CCO[C@H]1CN[C@H](C(C)C)C1 217860253 HSHYOSMDXKJTAL-NEPJUHHUSA-N 199.338 2.436 0 40 AEAB O[C@@H]1CC[C@H]1Nc1ccccc1Cl 575456136 HDRVGTCOQFBUQR-NXEZZACHSA-N 197.665 2.275 0 40 AEAB OC[C@H]1CC12CCC(F)(F)CC2 642841854 QLSTVMUKZLCUSX-SSDOTTSWSA-N 176.206 2.194 0 40 AEAB OC[C@@H]1CCC[C@H](OC(F)(F)F)C1 953119727 LSZIYBRZAOUUQD-RQJHMYQMSA-N 198.184 2.074 0 40 AEAB O=C(O)c1occ2ccccc12 290435 IAXHJVPHUODTTC-UHFFFAOYSA-N 162.144 2.131 0 40 AEAB CCC[C@@H](C)C(=O)Nc1ccncc1 477543 URYNWRIYQMXUID-SECBINFHSA-N 192.262 2.456 0 40 AEAB c1ccc2c(c1)CC(N1CCCC1)C2 3629843 PAOQQDSGNKTTRU-UHFFFAOYSA-N 187.286 2.250 0 40 AEAB Cc1cc2c(c(C)c1C)C(=O)C2 3847810 OXZOECWNPLRVGG-UHFFFAOYSA-N 160.216 2.351 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)[C@H](N)C2 4288254 MDFWXZBEVCOVIO-QXFUBDJGSA-N 153.269 2.160 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@@H](N)C1 4536494 OBRPUNUGMSQVTE-AEJSXWLSSA-N 155.285 2.406 0 40 AEAB CC[C@@H](Nc1ccc(F)cc1)C(=O)O 8730609 ZANLKJWVOMTEOC-SECBINFHSA-N 197.209 2.101 0 40 AEAB CC(C)Oc1ccc(C(N)=S)cc1 19518936 TYUMBOSCTNGSIR-UHFFFAOYSA-N 195.287 2.108 0 40 AEAB in-vitro Cc1cc(C)c(C=O)c(Cl)n1 38251240 KDBVHERPAPVWHV-UHFFFAOYSA-N 169.611 2.164 0 40 AEAB O=Cc1coc2ccc(F)cc12 39089048 LUAQHOIIXDJUOY-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB in-vitro COC(=O)c1coc2ccccc12 39284124 JBZWEVLMFYQKKZ-UHFFFAOYSA-N 176.171 2.219 0 40 AEAB in-vitro C[C@H]1SCCN[C@@H]1c1ccccc1 68575711 YLKRSWDSQCVVGY-KOLCDFICSA-N 193.315 2.453 0 40 AEAB in-vitro N[C@H]1CC[C@H](Cc2ccccc2)C1 70740935 XYBQISJWMAKZSH-NEPJUHHUSA-N 175.275 2.357 0 40 AEAB in-vitro CC1CC(CNC(C)(C)C)C1 72226615 HEUIKQAAXRQYEI-UHFFFAOYSA-N 155.285 2.421 0 40 AEAB COc1cccc(SC)c1C=O 75576024 ZEUBUEBAGODKNH-UHFFFAOYSA-N 182.244 2.230 0 40 AEAB CCN1C(=O)[C@@H]2C=CC=C3C=CC=C1[C@H]32 76555295 NBGLXLSYTQCGCS-ZYHUDNBSSA-N 199.253 2.031 0 40 AEAB c1ccc(O[C@@H]2CCCNCC2)cc1 76635204 HLVVZNUEBPUOMS-GFCCVEGCSA-N 191.274 2.208 0 40 AEAB Cc1n[nH]c(C)c1[C@@H]1CCCCCN1 83279188 QWQQOCFYULMGMI-JTQLQIEISA-N 193.294 2.231 0 40 AEAB in-vitro COc1ccccc1C1([C@H](C)O)CC1 84352669 LPZOBHVSBFSYLV-VIFPVBQESA-N 192.258 2.108 0 40 AEAB Cc1cc(F)cc(C(C)(C)O)c1 86336371 HOXUXBBQVBVVIB-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB CCOc1ccc(N=O)c(O)c1 90472311 QKSUTIDGHCYZAO-UHFFFAOYSA-N 167.164 2.189 0 40 AEAB CCCCNCc1cnn(CCC)c1 164102956 KPEIPJZUAYOQGE-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB Nc1cc(F)c(F)cc1-n1cccc1 215919942 BATANDLOUSRZJU-UHFFFAOYSA-N 194.184 2.338 0 40 AEAB O=Cc1nn(C2CC2)c2ccccc12 242543544 KEYOBTLNFBGVJF-UHFFFAOYSA-N 186.214 2.184 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2 968101 DTGKSKDOIYIVQL-OYNCUSHFSA-N 154.253 2.194 0 40 AEAB endogenous,in-man CC(C)C(=O)c1ccco1 1641349 IQSLUERCHTWGDH-UHFFFAOYSA-N 138.166 2.118 0 40 AEAB COc1ccc(C[C@@H](C)C(C)=O)cc1 1656076 NWOQMCFVOCINBU-SECBINFHSA-N 192.258 2.463 0 40 AEAB CCCC[C@]1(CC)COCCO1 2045102 MJZQSSDXSZEHPN-SNVBAGLBSA-N 172.268 2.372 0 40 AEAB O[C@@H](c1ccccc1)c1ccco1 3176026 FWIQIDYJWKRMFG-NSHDSACASA-N 174.199 2.361 0 40 AEAB in-vitro CC(C)(C)C(=O)CCN1CCCCC1 4363180 NMXXPJCNGVQNIB-UHFFFAOYSA-N 197.322 2.478 0 40 AEAB CC1=CC[C@H]([C@H](C)CO)CC1 4528591 ZTYHGIAOVUPAAH-ZJUUUORDSA-N 154.253 2.361 0 40 AEAB endogenous,in-man C[C@@H](Cc1cccc(F)c1)C(=O)O 15014783 ZNGQTWWSSQMYIO-ZETCQYMHSA-N 182.194 2.089 0 40 AEAB in-vitro Oc1ccccc1[C@H]1CCCO1 34213912 NGIMVPGMYWVCAE-SNVBAGLBSA-N 164.204 2.244 0 40 AEAB Cc1cc2ccc(O)cc2cn1 39208199 UWFGJQKHZPXWKV-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB C=Cc1cnc(NC)cc1C 72223068 DTMVGJCJSOBWGQ-UHFFFAOYSA-N 148.209 2.075 0 40 AEAB Cc1cc(F)cc(C2(C(=O)O)CC2)c1 84454579 GALIBOSYWHPXKB-UHFFFAOYSA-N 194.205 2.250 0 40 AEAB C[C@@H]1CN[C@H](C)[C@@H](c2ccccc2)O1 216006552 FZEIVUHEODGHML-FOGDFJRCSA-N 191.274 2.125 0 40 AEAB in-vitro COc1cccc(C(F)F)n1 238364169 LPQQFTGXBYJYJA-UHFFFAOYSA-N 159.135 2.028 0 40 AEAB Cc1ccc([C@@H](N)C2CC2)cc1 3739111 NDSBRDFZIHGLNI-LLVKDONJSA-N 161.248 2.405 0 40 AEAB CCSC(=N)Nc1ccc(O)cc1 13762673 IKMURRHSVREPAW-UHFFFAOYSA-N 196.275 2.492 0 40 AEAB Cc1noc(N)c1Cc1ccccc1 26512385 SDBKITDRHHUZCB-UHFFFAOYSA-N 188.230 2.156 0 40 AEAB C[C@H]1CCCCN1C(=O)C1CCC1 33028682 OGJSQRFPTONDOM-VIFPVBQESA-N 181.279 2.188 0 40 AEAB CCc1ccc(-c2n[nH]cc2N)cc1 42415062 SWLLVBPOYHCVRX-UHFFFAOYSA-N 187.246 2.221 0 40 AEAB CC(=O)CCCCC(=O)c1ncco1 43210521 SGAUMJBNQNYVAY-UHFFFAOYSA-N 195.218 2.007 0 40 AEAB CCC[C@@H]1CCC(=O)[C@@H](C(C)=O)C1 43651613 PYJLSHIZOKFPON-NXEZZACHSA-N 182.263 2.361 0 40 AEAB O[C@@H]1CCCc2ncc(Cl)cc21 85385187 CIRQRSNUIWJVEZ-SECBINFHSA-N 183.638 2.105 0 40 AEAB OCC12CCC(Cl)(CC1)CC2 224090268 PAGXPVRUGKFRPI-UHFFFAOYSA-N 174.671 2.311 0 40 AEAB c1ccc(OC[C@@H]2CCCOC2)cc1 336126424 SNOMCMVYBUAPGD-LLVKDONJSA-N 192.258 2.492 0 40 AEAB CC[C@H](C)NC(=O)c1ccc(F)cc1 146646 GNJFGXHAPGCBDY-QMMMGPOBSA-N 195.237 2.354 0 40 AEAB CC[C@](C)(CN)c1ccccc1 1670068 AIJJJDSZSFVICV-LLVKDONJSA-N 163.264 2.313 0 40 AEAB COc1ccc(C)cc1CCCCO 1722302 QHXDPPWKTUNXHT-UHFFFAOYSA-N 194.274 2.319 0 40 AEAB CC(C)(Cl)Br 1841319 YSQXISYCKHFJFJ-UHFFFAOYSA-N 157.438 2.356 0 40 AEAB CCCCN(C)C1CCN(CC)CC1 2499038 DCOHWNATZOGSIB-UHFFFAOYSA-N 198.354 2.203 0 40 AEAB CC(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 5046665 JSLXFGLQRVBWIS-IJLUTSLNSA-N 195.306 2.481 0 40 AEAB FC(F)(F)NNc1ccccc1 5224748 LJORWWOXCXNLOT-UHFFFAOYSA-N 176.141 2.123 0 40 AEAB C=CC(=O)Nc1cc(C)ccc1OC 5698239 XNTXXIIYLVHWNI-UHFFFAOYSA-N 191.230 2.128 0 40 AEAB Nc1cccc(-c2nccs2)c1 11632121 JPPYODFEZAMAQD-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro CCCCNC(=O)OCC(F)(F)F 12504804 LUKNAHZXMMZIRG-UHFFFAOYSA-N 199.172 2.075 0 40 AEAB in-vitro C[C@@H]1C[C@H]1C(=O)Nc1cccc(F)c1 12983856 IOSJNRJEZRBEIP-GMSGAONNSA-N 193.221 2.420 0 40 AEAB COc1ccc2[nH]nc(Cl)c2c1 14983631 YDJXBUPCNXRHCN-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB in-vitro CCc1ccc2c(c1)[C@@H](N)CC2 19727488 XQNMMHWBKPQNGK-NSHDSACASA-N 161.248 2.195 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1ccccc1F 20391990 JURZJMPVFVQRJY-SZEHBUNVSA-N 179.238 2.276 0 40 AEAB FC(F)(F)CNc1ccccn1 21794619 LZTQCRYXEBMFEX-UHFFFAOYSA-N 176.141 2.056 0 40 AEAB in-vitro C1CCCC(NC2CC2)CC1 22144776 RGRGJFYXZILMRB-UHFFFAOYSA-N 153.269 2.461 0 40 AEAB CN1CCO[C@H]1c1ccc(Cl)cc1 31343127 LSROOTUHGJDDFX-JTQLQIEISA-N 197.665 2.301 0 40 AEAB CC(C)c1ncc2ccccn12 32005974 UKNYBXYMVNUSCG-UHFFFAOYSA-N 160.220 2.458 0 40 AEAB CC(C)c1cc(=O)[nH]c(C(C)C)n1 36755235 RPMYUIAYOQWISA-UHFFFAOYSA-N 180.251 2.017 0 40 AEAB CCOc1c(F)cc(F)cc1C=O 38529915 RQGAAZRZCQTFPA-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB C1=CC[C@H]([C@H]2NCCS2)CC1 50522902 MIIPAWFUHXASAT-IUCAKERBSA-N 169.293 2.005 0 40 AEAB COc1ncccc1C1=NCCCC1 72211732 ZEBBIXSNNJRBJU-UHFFFAOYSA-N 190.246 2.063 0 40 AEAB Cc1c(Cl)ccc(N)c1F 75843647 AMZYGCDRRKZPRM-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB Oc1ccc(C[C@@H]2CCCCN2)cc1 82389306 JWPJAOZGRNAHFQ-NSHDSACASA-N 191.274 2.077 0 40 AEAB CC(C)c1nnc([C@H]2CCCCN2)o1 83280473 DDTNAUIJCVFEJO-MRVPVSSYSA-N 195.266 2.008 0 40 AEAB CC(=O)OCCc1ccc(F)c(C)c1 95729938 DUXQBYXLWUZGOB-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB CCCCn1cccc1CN(C)C 225308349 JBQRALFECXTWNO-UHFFFAOYSA-N 180.295 2.350 0 40 AEAB O=C(O)[C@@H](F)CC1CC2(CCC2)C1 575623331 JGVBIYRCSJQKFK-QMMMGPOBSA-N 186.226 2.380 0 40 AEAB CCOC(=O)OCCc1ccccc1 1737776 HPJTVWUFDOZSMI-UHFFFAOYSA-N 194.230 2.402 0 40 AEAB C[C@@H]1CC[C@@H]2NCCC[C@@H]2C1 1766324 ROZZTFNAIYMQEK-BBBLOLIVSA-N 153.269 2.175 0 40 AEAB in-vitro O=C1SCCN1c1ccccc1 4549213 BXZCEFSYLJKPNE-UHFFFAOYSA-N 179.244 2.360 0 40 AEAB Cc1nnc(-c2ccccc2)nc1C 14982740 KWMPLLFNYUPKDN-UHFFFAOYSA-N 185.230 2.155 0 40 AEAB CN(C)c1ccnc2ccccc12 21989499 SMNMEJQTBGWHLI-UHFFFAOYSA-N 172.231 2.301 0 40 AEAB Fc1cccc([C@H]2NCCS2)c1 33855254 ANEUIKFKIJGTQX-VIFPVBQESA-N 183.251 2.161 0 40 AEAB CCC(CC)N[C@H]1CCCC[C@H]1O 37490742 GGTMVHIRPRQMJX-WDEREUQCSA-N 185.311 2.068 0 40 AEAB O=C1CCC[C@@H](c2ccccn2)C1 39147873 BOUYKDHSCXCQCS-SECBINFHSA-N 175.231 2.308 0 40 AEAB CCN(Cc1cccs1)C(C)=O 39975972 BDRZCJGTFABPNV-UHFFFAOYSA-N 183.276 2.117 0 40 AEAB C[C@@H](O)Cc1ccc2ccccc2n1 63037817 DKGXPEAAAIRCLU-SECBINFHSA-N 187.242 2.158 0 40 AEAB in-vitro O=C(C[C@H]1CCCN1)c1cccs1 72312127 PYYRIZPEPKWFCQ-MRVPVSSYSA-N 195.287 2.073 0 40 AEAB in-vitro N[C@@H](c1ccsc1)c1ccccn1 83450953 OLMREPPHGOTEEZ-JTQLQIEISA-N 190.271 2.191 0 40 AEAB O=c1ccc2c[nH]ccc-2c1Cl 137949487 CNBOQLOJTVZSDP-UHFFFAOYSA-N 179.606 2.133 0 40 AEAB CC1(C)C[C@H]1C(=O)Nc1nccs1 306539348 NBNIFIDADJGOGH-LURJTMIESA-N 196.275 2.128 0 40 AEAB CC(C)Cn1ccc(COC(C)C)n1 408715308 HOVBHZDDBALPQX-UHFFFAOYSA-N 196.294 2.464 0 40 AEAB CCN1C(=O)CCCc2ccccc21 1386969 ITDSBKHGQYOLGO-UHFFFAOYSA-N 189.258 2.376 0 40 AEAB Cc1cc(=O)n(C)c2c(C)cccc12 1394028 ZBRYDEQMZONEKV-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB CCCCC[C@@H](O)C[C@@H](O)CCC 1696791 IAABKQHJKGRFAU-WDEREUQCSA-N 188.311 2.479 0 40 AEAB C[C@@H]1CSC(=S)S1 2042434 OVMVMMNHNMZUAS-GSVOUGTGSA-N 150.293 2.140 0 40 AEAB Cc1ccc([C@H](N)C2CC2)cc1 3739110 NDSBRDFZIHGLNI-NSHDSACASA-N 161.248 2.405 0 40 AEAB CCCOC(=O)N1CCCC[C@H]1C 4901260 KUWCTHKLLKWVPJ-SECBINFHSA-N 185.267 2.407 0 40 AEAB O=C(O)/C=C/C=C\c1ccccc1 6060495 FEIQOMCWGDNMHM-MVTUOISNSA-N 174.199 2.341 0 40 AEAB c1cncc(-c2cc[nH]c2)c1 7023180 NBJJEVNCMXOMFD-UHFFFAOYSA-N 144.177 2.077 0 40 AEAB in-vitro CC1(C)C[C@@]1(CO)c1cccs1 19089314 RVTAADFYFHVQGI-SNVBAGLBSA-N 182.288 2.408 0 40 AEAB in-vitro CCCOC(=O)CCC(C)C 32166129 SDINNSBZSSQXBH-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB in-vitro C=CC(=O)N(C)[C@@H]1CCCC[C@@H]1C 37830161 KWBIWTJWHDBCKF-VHSXEESVSA-N 181.279 2.210 0 40 AEAB O=Cc1c(F)ccc2ccoc12 39089059 XNOVXCXIFROOPP-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB CNc1ccccc1SC 39270910 PACLFTSARPNRHD-UHFFFAOYSA-N 153.250 2.450 0 40 AEAB in-vitro NC1(c2cc(F)cc(F)c2)CCC1 49350973 XNWWYYGSEBGGLW-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB CC(=O)N1CCCC[C@H]1c1ccco1 72221576 YGFUIDOHBBFKHX-JTQLQIEISA-N 193.246 2.353 0 40 AEAB COc1c[nH]c(-c2ccccc2)n1 79207499 IPNOPPNJLAZLGU-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB N[C@@H]1CCC[C@@H](C(F)F)CC1 95829113 RJACPYJEYMIIAL-RNFRBKRXSA-N 163.211 2.159 0 40 AEAB CC[C@@H](O)Cc1ccc(OC)c(C)c1 96543559 PAQVPXCSQKDPFZ-LLVKDONJSA-N 194.274 2.317 0 40 AEAB C[C@@H]1CCCCN1c1nc(N)cs1 102662922 REDLGCRMSLFKKV-SSDOTTSWSA-N 197.307 2.104 0 40 AEAB Cc1cc(C)n2c(=S)[nH]nc2c1 1699026 FMLYRANUGRIPLN-UHFFFAOYSA-N 179.248 2.009 0 40 AEAB CSc1ccc(C)cc1O 2015158 ICXVIPDBYKKWPO-UHFFFAOYSA-N 154.234 2.423 0 40 AEAB O=C(O)CCCCCC(=O)C1CCC1 2378777 GPEPRRMJQZGFFB-UHFFFAOYSA-N 198.262 2.391 0 40 AEAB CC[C@H](O)Cc1ccc(OC)cc1 4071922 ARRSWKWGQREELC-JTQLQIEISA-N 180.247 2.009 0 40 AEAB CNCCCc1ccc(Cl)cc1 5996330 RQPXUYVJBRRZGS-UHFFFAOYSA-N 183.682 2.492 0 40 AEAB Cc1nc2nc(N)ccc2c(C)c1C 8390399 ZZZNDZVOGHOUET-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB in-vitro CCNC(=O)CCc1ccc(C)cc1 10336032 HSSQVDAMPLXYCN-UHFFFAOYSA-N 191.274 2.064 0 40 AEAB CCCC(=O)Nc1ccc(Cl)cn1 11638350 VNGFAYBNZABZRA-UHFFFAOYSA-N 198.653 2.474 0 40 AEAB Cc1ccccc1C[C@@H](C)CN 11974913 VLEMINLDVJRIHR-SECBINFHSA-N 163.264 2.132 0 40 AEAB Cc1cc(C(=O)NC2CC2)sc1C 13015312 MCJXIIANURXPPB-UHFFFAOYSA-N 195.287 2.257 0 40 AEAB Nc1ccc2[nH]c(-c3ccoc3)nc2c1 19438311 ILODNRRMQAKBQX-UHFFFAOYSA-N 199.213 2.405 0 40 AEAB CC[C@H](N)Cc1ccc(F)cc1 32006462 ZMIKPURLVPIOCM-JTQLQIEISA-N 167.227 2.106 0 40 AEAB in-vitro C=CC(=O)Nc1ccc(C)c(F)c1 36334126 FHAMFCIQKOPBEN-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB in-vitro CC(C)CCOCC[C@@H]1CCCNC1 42771708 FURAEKKJNVYFPH-LBPRGKRZSA-N 199.338 2.439 0 40 AEAB CCCc1cc(C=O)ccc1OC 42784116 HNBBUYGDNRWFOE-UHFFFAOYSA-N 178.231 2.460 0 40 AEAB CCCn1nc(C)c(Cl)c1C=O 72209431 SVBROSXKQFJFEK-UHFFFAOYSA-N 186.642 2.067 0 40 AEAB C[C@H]1C(C)(C)[C@H]2CC[C@@]1(N)C2 169323243 KYIZMQGZWKMNGV-OYNCUSHFSA-N 153.269 2.160 0 40 AEAB C=CC(=O)OC1CCCCC1 1561529 KBLWLMPSVYBVDK-UHFFFAOYSA-N 154.209 2.048 0 40 AEAB in-vitro Cc1cc(C)c2c(c1O)C(=O)CC2 1679187 NHMFOWVPDZOLFP-UHFFFAOYSA-N 176.215 2.138 0 40 AEAB Nc1ccc2c(c1)-c1ccccc1[C@@H]2O 1688063 LTWIXHPGHKYEBE-ZDUSSCGKSA-N 197.237 2.331 0 40 AEAB CCOc1cc(OC)ccc1OC 1718912 ABSGQVROAPAVNF-UHFFFAOYSA-N 182.219 2.103 0 40 AEAB CCOc1ccc(C)cc1OC 2558119 QOFRRWWZQIIACS-UHFFFAOYSA-N 166.220 2.402 0 40 AEAB in-vitro CC(=O)OCC=C1CCCCC1 2566190 QHPMVXQQOYZWEY-UHFFFAOYSA-N 168.236 2.440 0 40 AEAB Cc1ccccc1-c1cc(N)on1 3715880 YEMOGLHFQCOBPV-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro CCN[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@@]23CC 4808793 JXABZUKPGATLHK-ISUQUUIWSA-N 165.280 2.031 0 40 AEAB c1ccc2c(c1)CSC2 6117338 KVRZARWOKBNZMM-UHFFFAOYSA-N 136.219 2.433 0 40 AEAB in-vitro Cc1ccccc1O[C@H]1CCCNC1 12359891 YJSMDJHWELLBBO-NSHDSACASA-N 191.274 2.126 0 40 AEAB in-vitro Fc1cc(Cl)c2cn[nH]c2c1 14983976 CIAYVQROVAHGDM-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro O=C1CCC[C@@H]2C[C@@H]2CC1 18745007 UDHNUIAVTOMCDR-SFYZADRCSA-N 138.210 2.156 0 40 AEAB CO[C@H]1CCC[C@@H](C)C1 19230178 YCPDYLJKHHAUBS-SFYZADRCSA-N 128.215 2.212 0 40 AEAB in-vitro Fc1cccc(C[C@H]2CCCN2)c1 19272460 MRXGOHHNQHZIDP-LLVKDONJSA-N 179.238 2.120 0 40 AEAB in-vitro C[C@H](N)[C@H]1C[C@@H]1c1cccs1 20594433 AQUJTLILNLTROE-RNJXMRFFSA-N 167.277 2.199 0 40 AEAB CC(C)c1ccc([S@@](=O)O)cc1 34099461 USFOIOIINOTRFD-UHFFFAOYSA-N 184.260 2.391 0 40 AEAB CC[C@H](C)[C@H](C)N[C@@H]1CCCC[C@@H]1O 42555535 JCLVWJRVXOQGIT-YFKTTZPYSA-N 199.338 2.314 0 40 AEAB N[C@@H]1CCc2cccc(Cl)c21 60261212 VXYUGWNYTPNBTR-MRVPVSSYSA-N 167.639 2.286 0 40 AEAB Cc1ccccc1OC[C@H]1CCOC1 70234510 ISWIZAZJXFKIDW-NSHDSACASA-N 192.258 2.410 0 40 AEAB Cc1cc(F)c2ncccc2c1N 85399705 YWINOHUKPDWRLE-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB O=C(O)c1ccc(-c2cocn2)cc1 91365918 YPFJJGYOOOKVFR-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB Nc1cccc2nccc(Cl)c12 95830428 ZPOLKEVIUAWSJE-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB OC[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 169795836 HSPRVWPULGKMRC-KJPMQGKISA-N 166.264 2.051 0 40 AEAB F[C@H]1CCC[C@H]1Nc1nccs1 585385928 LETVUIGJZVFTDI-NKWVEPMBSA-N 186.255 2.446 0 40 AEAB CCOCCc1ccccc1 1670362 YLQUZJVSFHZOBQ-UHFFFAOYSA-N 150.221 2.266 0 40 AEAB O=[N+]([O-])/C=C/c1ccc(O)c(Cl)c1 2519263 QCJDGHZPLSAQMQ-ONEGZZNKSA-N 199.593 2.293 0 40 AEAB CC(C)(C)c1cc(Cl)ncn1 6159358 ILJAKOSYYVOLQH-UHFFFAOYSA-N 170.643 2.428 0 40 AEAB in-vitro Cc1occc1C(=O)NC1CCCC1 6254708 ZJNGLYRSFJETLF-UHFFFAOYSA-N 193.246 2.260 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)O 13405155 NZTAYUZDCFZKGA-CIUDSAMLSA-N 170.252 2.389 0 40 AEAB COc1ccccc1[C@H]1C[C@@H]1[C@@H](C)O 20392003 QZIMTWPCOQXIKJ-FBIMIBRVSA-N 192.258 2.180 0 40 AEAB Cc1ccc(N2CCCC2)cc1N 32006932 NTNQDORDXJEARH-UHFFFAOYSA-N 176.263 2.177 0 40 AEAB O=C(Cc1cccc(F)c1)C1CC1 32007083 XYLIJFPNHKJLCB-UHFFFAOYSA-N 178.206 2.347 0 40 AEAB in-vitro O=C(O)c1cscc1Cl 34069391 QPYFNTQGFUWDDP-UHFFFAOYSA-N 162.597 2.100 0 40 AEAB in-vitro Cc1cc(C)n(C(=O)OC(C)(C)C)n1 34589971 XTBISQIOEDXGGJ-UHFFFAOYSA-N 196.250 2.283 0 40 AEAB Cc1cccc(N[C@H]2CCC[C@H]2O)c1 37689597 ZGYJEGZMIRVXIR-NWDGAFQWSA-N 191.274 2.320 0 40 AEAB Cc1nccnc1-c1ccccc1 39247671 WNRHHXGQGRJTFX-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB in-vitro CCOC(=O)c1cscc1C 47202921 ZNSIHGXAXBRNSW-UHFFFAOYSA-N 170.233 2.233 0 40 AEAB CC[C@H](C)[C@@H](N)C(C)C 72207920 IQQKAZBCYSDOLA-YUMQZZPRSA-N 129.247 2.016 0 40 AEAB CC(C)C(=N)NC(=O)OC(C)(C)C 82529959 SLHNJAWZWJZFEI-UHFFFAOYSA-N 186.255 2.144 0 40 AEAB O=C(O)[C@H]1C[C@@H]2CCCC[C@@H]2C1 242718323 XJRGQKRVTRCMKT-AYMMMOKOSA-N 168.236 2.287 0 40 AEAB CN(C)c1nccc2sccc12 306230207 JGSLEAWFHPVIEH-UHFFFAOYSA-N 178.260 2.362 0 40 AEAB N=C(N1CCCCC1)C(F)(F)F 675007743 MSYJYHWYZNJGFM-UHFFFAOYSA-N 180.173 2.012 0 40 AEAB CN(c1ccccc1)c1ncccn1 331363 YKXAYPNZEVBARS-UHFFFAOYSA-N 185.230 2.245 0 40 AEAB CCC(=O)Nc1cccc(F)c1 513651 GEUFVUSVQMPOMR-UHFFFAOYSA-N 167.183 2.174 0 40 AEAB c1ccc2c(-n3cccc3)n[nH]c2c1 1390571 KURSLJLBWXNMKQ-UHFFFAOYSA-N 183.214 2.354 0 40 AEAB CC(=O)O[C@H](C)Cc1ccccc1 1656273 LOHDWLZDQXQLJA-SECBINFHSA-N 178.231 2.181 0 40 AEAB Cc1cnc(NC(=O)C(C)(C)C)s1 13330239 WVHKGWAMWPBOPQ-UHFFFAOYSA-N 198.291 2.436 0 40 AEAB OCc1ccc(-c2cccnc2)s1 13607154 XBSQDYZSJJZBOS-UHFFFAOYSA-N 191.255 2.302 0 40 AEAB CCC(CC)CNC1CCC(O)CC1 19918567 LSCHZOYMECFQML-UHFFFAOYSA-N 199.338 2.316 0 40 AEAB CC(=O)N1CCC[C@H]2CCCC[C@H]21 32819468 ISGKWYUBDFRQKA-GHMZBOCLSA-N 181.279 2.188 0 40 AEAB CCC[C@H](CC)C(C)=O 38004181 NSYLUOVMDCLUAK-QMMMGPOBSA-N 128.215 2.402 0 40 AEAB COCC[C@@H](N)c1ccc(Cl)cc1 42436467 ZCVPGJGYVNMKAJ-SNVBAGLBSA-N 199.681 2.376 0 40 AEAB CNC[C@H]1C[C@@H]1c1cccc(F)c1 54588303 GLCNHYBSONZVCV-MWLCHTKSSA-N 179.238 2.149 0 40 AEAB C=Cc1ccc(CP(=O)(O)O)cc1 72193588 IJAOUFAMBRPHSJ-UHFFFAOYSA-N 198.158 2.007 0 40 AEAB Nc1cnccc1-c1ccc(F)cc1 74278074 GEHXHWPKFNEVFU-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB Cc1coc2ncnc(Cl)c12 91690706 BEWBKSZFUCZYQP-UHFFFAOYSA-N 168.583 2.185 0 40 AEAB c1c[nH]c(C2=NCCCCC2)c1 104068861 ATKBQRJESMHJRN-UHFFFAOYSA-N 162.236 2.378 0 40 AEAB c1ccc2c(c1)ncc1ncoc12 218355441 DXDWEWCJSQVBNV-UHFFFAOYSA-N 170.171 2.376 0 40 AEAB Nc1nsc2c(F)cccc12 228970032 LOYHDIWIJXZRAO-UHFFFAOYSA-N 168.196 2.018 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]2CO 242548103 LCVINNKALBVAIH-NRPADANISA-N 154.253 2.051 0 40 AEAB Clc1nc(Cl)c(Cl)[nH]1 1756167 KCUCKJJLMMZKBV-UHFFFAOYSA-N 171.414 2.370 0 40 AEAB CC[C@H]1CCCCC1=O 2037845 WKYYYUWKFPFVEY-ZETCQYMHSA-N 126.199 2.156 0 40 AEAB in-vitro CCCC[C@@H](CC)CNCCCN 2165178 XKXKBRKXBRLPNS-LLVKDONJSA-N 186.343 2.141 0 40 AEAB C[C@@H](O)c1cc2ccccc2o1 4206371 SCLFEKBHGKCUPA-SSDOTTSWSA-N 162.188 2.486 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@@H]1C[C@H]2CO 5046125 CXFIRPMLQGWKPT-YIZRAAEISA-N 154.253 2.051 0 40 AEAB COc1cc(O)c(Cl)c(OC)c1 5915308 UXZNREKNBHZYIT-UHFFFAOYSA-N 188.610 2.063 0 40 AEAB CSC(=S)Nc1cc(C)ccn1 13002344 MIUKIWQQPALDKI-UHFFFAOYSA-N 198.316 2.450 0 40 AEAB CCN[C@@H]1CCc2ccccc21 19479227 XUVBIVWKEVAUBX-LLVKDONJSA-N 161.248 2.283 0 40 AEAB in-vitro O[C@@H]1CCc2c(Cl)cccc21 19727089 IDHGYOQGMVANDO-SECBINFHSA-N 168.623 2.320 0 40 AEAB in-vitro Clc1cc2c(Cl)ncnc2[nH]1 35269910 CGTRULURZFVPIX-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB in-vitro C=Cc1ccccc1C(=O)OC 39244547 MPHUYCIKFIKENX-UHFFFAOYSA-N 162.188 2.116 0 40 AEAB Oc1ccc2nc(S)sc2c1 45237300 SZNXHOMOAFJDRV-UHFFFAOYSA-N 183.257 2.291 0 40 AEAB N#CNc1ccccc1Br 52832176 RUSQDYCVIFJQSH-UHFFFAOYSA-N 197.035 2.342 0 40 AEAB CC(C)N(C(=O)c1ccoc1)C1CC1 69326178 AESANQDPJVRFAL-UHFFFAOYSA-N 193.246 2.293 0 40 AEAB OC[C@H]1C[C@@H]1c1cccc(Cl)c1 70452815 ZGRMQXFZBSCHKQ-PSASIEDQSA-N 182.650 2.436 0 40 AEAB CSc1ccc([C@@H]2CCCN2)cn1 72216864 IKOSHAYTLYYNPA-VIFPVBQESA-N 194.303 2.228 0 40 AEAB FC(F)c1nccs1 79242778 YITLUDFHUMNDAX-UHFFFAOYSA-N 135.138 2.081 0 40 AEAB Cc1cnc(CO)c2ccccc12 82778911 BNFVEOHEPDSYKN-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB C[C@@]1(Cc2cccs2)CCCN1 85698633 JVHLGGIGJVJWOZ-JTQLQIEISA-N 181.304 2.433 0 40 AEAB Clc1cccnc1-c1cn[nH]c1 95092920 XUDUHJQVZMAOJV-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB Cc1cc(C)c(C(=O)C(C)C)c(N)n1 95097493 RFCXYLWDBKTRMH-UHFFFAOYSA-N 192.262 2.119 0 40 AEAB CC1(C)[C@@H](N)[C@]2(C)CC[C@@H]1C2 100011929 CBYXIIFIKSBHEY-NQMVMOMDSA-N 153.269 2.160 0 40 AEAB CC1(C)[C@H]2C[C@H]1CC[C@@H]2CCO 100529438 RCRVMCSPZAMFKV-BBBLOLIVSA-N 168.280 2.441 0 40 AEAB Fc1ccc2c(c1)NCCS2 107122004 YZGYGXCJXWQVRW-UHFFFAOYSA-N 169.224 2.343 0 40 AEAB CC(=O)c1cc(C)c(N)cc1Cl 199544111 BYWAKVMGDCXENX-UHFFFAOYSA-N 183.638 2.433 0 40 AEAB COC(=O)/C=C/C1CCCCC1 1656051 XKLAFWWDQPGTLE-BQYQJAHWSA-N 168.236 2.296 0 40 AEAB CCC[N+]1=C[C@@H](C)C[C@H](C)C1 1662137 UQJLKGSFWNNCRU-UWVGGRQHSA-N 154.277 2.156 0 40 AEAB CO[C@H](C)c1ccccc1 2038189 PLKSMSKTENNPEJ-MRVPVSSYSA-N 136.194 2.394 0 40 AEAB CC(=O)Cc1ccc(C)c(C)c1 2379525 ZUFLMKDOIMZOSA-UHFFFAOYSA-N 162.232 2.435 0 40 AEAB OCCCCSc1ccc(O)cc1 3163029 FFVLRAHCSDTMFQ-UHFFFAOYSA-N 198.287 2.257 0 40 AEAB O=C(O)CCc1cc2ccccc2o1 4218924 RSCSQNQHINMHDE-UHFFFAOYSA-N 190.198 2.450 0 40 AEAB in-vitro Cc1noc(-c2cccnc2Cl)n1 6658094 JFFDPZCKEBEAHQ-UHFFFAOYSA-N 195.609 2.093 0 40 AEAB in-vitro Cc1ccc(-c2cccnc2)nc1 13607105 GKRQVVOAAXTIGR-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB in-vitro CC(C)(CCN)c1ccccc1 20216518 QNJUGTYCIJYNTH-UHFFFAOYSA-N 163.264 2.313 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)N1CCC[C@@H](C)C1 20573101 XQFKWJQUJNXCHG-NXEZZACHSA-N 198.310 2.226 0 40 AEAB CC[C@H](Nc1ccccc1)C(=O)OC 37954129 SQLUKUXIOGDAKO-JTQLQIEISA-N 193.246 2.050 0 40 AEAB biogenic,in-vitro Cc1cc(C)cc([C@H]2C[C@H]2C(=O)O)c1 43393039 OPSVNKCRAMVFEI-GHMZBOCLSA-N 190.242 2.492 0 40 AEAB CC(=O)Cc1cc(F)ccc1C 43502108 IVWFDCSJCCHIIN-UHFFFAOYSA-N 166.195 2.266 0 40 AEAB CCOC(OCC)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 43503249 QRVRPEUGFRITMJ-BAUKGFNRSA-N 196.290 2.288 0 40 AEAB Cc1ccc2[nH]c(C)cc2n1 44712882 VUSHNSWLHPCLHI-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB in-vitro NN[C@H]1CCCC[C@H]1c1ccccc1 62567508 NSYGJTNLXWPPCJ-RYUDHWBXSA-N 190.290 2.176 0 40 AEAB CCOc1c(Cl)ncnc1Cl 63772312 MPEUOPDXDIBWED-UHFFFAOYSA-N 193.033 2.182 0 40 AEAB in-vitro c1ncc(CC2CCCC2)[nH]1 198447826 BNZCXWXVEOJYPQ-UHFFFAOYSA-N 150.225 2.142 0 40 AEAB COc1ccc(N=S(C)(C)=O)cc1 521400947 HSDMGJPHJHJPKM-UHFFFAOYSA-N 199.275 2.054 0 40 AEAB O=C(c1cccc(F)c1)N1CCCC1 3164328 WJSZXZVZJFVOPD-UHFFFAOYSA-N 193.221 2.062 0 40 AEAB OCC[C@@H]1CCc2ccccc2C1 4692103 SNGODQVIALHLFA-JTQLQIEISA-N 176.259 2.174 0 40 AEAB C/C=C/CC[C@@H]1CCCC(=O)O1 5132848 NBCMACYORPIYNY-GKQMSVHHSA-N 168.236 2.438 0 40 AEAB OCc1ccc(Cc2ccccc2)o1 5933718 PHXXNWVSXYIPEI-UHFFFAOYSA-N 188.226 2.363 0 40 AEAB CCc1cc2nc(C)nc(N)c2s1 16696892 KTTWLHBRXGKDSM-UHFFFAOYSA-N 193.275 2.144 0 40 AEAB CCN[C@@H]1CCC[C@H](C)[C@@H]1C 19963355 HPWAWIARLCZKBB-LPEHRKFASA-N 155.285 2.421 0 40 AEAB c1ccc(NC[C@@H]2CCCO2)cc1 20035786 MWKUECPGLXXAGM-NSHDSACASA-N 177.247 2.278 0 40 AEAB Cc1cccc2[nH]cc(CC(=O)O)c12 20269205 HCJHZUYDCZGMHA-UHFFFAOYSA-N 189.214 2.103 0 40 AEAB in-vitro O=C(O)/C=C/c1ccc2[nH]ccc2c1 21984025 XKDUSMDFTBTTGY-DUXPYHPUSA-N 187.198 2.266 0 40 AEAB in-vitro N[C@H](Cc1ccccc1)c1ccncc1 34061394 NJLNPSNPLSKMMA-CYBMUJFWSA-N 198.269 2.324 0 40 AEAB CCO/C=C(\C)C(=O)C(F)(F)F 34596737 MDSDQULKLSBZHK-SNAWJCMRSA-N 182.141 2.058 0 40 AEAB C[C@@H](NCc1cccc(O)c1)C1CC1 35136513 BCRVUHIMXVHONU-SECBINFHSA-N 191.274 2.280 0 40 AEAB CC(=O)N[C@@H](C)c1cccc(F)c1 40160055 UWBWRBZNEHMJOG-ZETCQYMHSA-N 181.210 2.023 0 40 AEAB CCOc1ccccc1[C@H]1C[C@H]1CN 41205274 RQEZVKHCDXBQPK-ONGXEEELSA-N 191.274 2.148 0 40 AEAB Cc1cc2c(N)cccc2[nH]1 59199953 AFDSHAHBYKPZHN-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB in-vitro CC1(C)CCCC[C@@H]1C(=O)O 59381198 JMJZUGIZIHRTFB-SSDOTTSWSA-N 156.225 2.287 0 40 AEAB in-vitro CC1CC(N)(c2ccccc2)C1 70068658 BWKNLOUMYHHAPS-UHFFFAOYSA-N 161.248 2.271 0 40 AEAB C[C@H](O[C@@H]1CCNC1)c1ccccc1 70191560 RDUNDBCHKJYIPN-CMPLNLGQSA-N 191.274 2.126 0 40 AEAB c1nc(-c2ccc3c(c2)OCO3)co1 73632985 QPFUPQXOIARBQC-UHFFFAOYSA-N 189.170 2.070 0 40 AEAB CCCCOCC1(C(=O)O)CCC1 85390425 JQXNZYJUMRNNFO-UHFFFAOYSA-N 186.251 2.058 0 40 AEAB CC[C@H](C)[C@@H]1CCCC[C@@H]1NN 104557672 FDSRJXWHIOLHDG-GUBZILKMSA-N 170.300 2.055 0 40 AEAB O=C(O)C(F)(F)[C@@H]1CCC[C@@H](F)C1 219875371 OAYVGSBFGNIIKJ-PHDIDXHHSA-N 196.168 2.235 0 40 AEAB CC(F)(F)COC(F)(F)F 222241338 YCGHIQQIJQZVQB-UHFFFAOYSA-N 164.073 2.178 0 40 AEAB NCC1([C@@H]2C=CC(Cl)=CC2)CC1 1857778660 GTKPVXKFOPIRKH-MRVPVSSYSA-N 183.682 2.424 0 40 AEAB Cc1cccc(C(=O)CCC(=O)O)c1 2378640 NZHPMZMVALJALH-UHFFFAOYSA-N 192.214 2.043 0 40 AEAB CC(=O)[C@@H]1N=NC[C@@H]1c1ccccc1 4726243 OYDZUFZRLNOFJY-MNOVXSKESA-N 188.230 2.194 0 40 AEAB O=C(O)C1[C@H]2CCCCCC[C@H]12 5201757 XUKCHICEVHGMOO-YUMQZZPRSA-N 168.236 2.287 0 40 AEAB CCc1cc(C=O)ccc1OC 12359035 SYSSIBOIEINVOP-UHFFFAOYSA-N 164.204 2.070 0 40 AEAB in-vitro Cc1ccc(C(=O)NC(C)C)cc1F 12973816 YOJGHFIKVBALPL-UHFFFAOYSA-N 195.237 2.272 0 40 AEAB COc1cccc([C@@H]2C[C@H]2[C@@H](C)N)c1 20392290 XCWKUMHYYMEJEJ-ZHAHWJHGSA-N 191.274 2.146 0 40 AEAB c1ccc(CCn2cccn2)cc1 38282343 JEXOBLNGJXHXPS-UHFFFAOYSA-N 172.231 2.126 0 40 AEAB in-vitro Cc1ccc2c(c1)COC(=O)N2 38862006 IPYJWOVWOSWWFN-UHFFFAOYSA-N 163.176 2.057 0 40 AEAB CC(C)[C@@H]1CCCC[C@@H]1N 39398640 IUUHHWALHWRYPY-IUCAKERBSA-N 141.258 2.160 0 40 AEAB in-vitro Cc1ccc2c(c1)[C@@H](N)[C@@H](C)C2 41167712 NMRCYNVWDPJOAC-KWQFWETISA-N 161.248 2.187 0 40 AEAB CCO[C@@H](CN)c1ccccc1Cl 43053546 AGLPGTKYTBAJOZ-JTQLQIEISA-N 199.681 2.376 0 40 AEAB CCC[C@@H](C)C(=O)c1ncco1 43210534 SDWUEGRLDHTQOQ-SSDOTTSWSA-N 167.208 2.294 0 40 AEAB CC(C)(CO)c1cccs1 58517733 IRJPDCQBUPZLAX-UHFFFAOYSA-N 156.250 2.018 0 40 AEAB Cc1cc(C)cc([C@@H]2C[C@@H]2CO)c1 70453144 NLJXUOBTFUHKBU-NEPJUHHUSA-N 176.259 2.399 0 40 AEAB Cc1ccc(/C=C\C(=O)O)c(C)c1 77047726 UFSZMHHSCOXWPC-WAYWQWQTSA-N 176.215 2.401 0 40 AEAB Oc1cccc(O[C@@H]2CCCCO2)c1 82184952 GJUOPDUXKZYZLB-LLVKDONJSA-N 194.230 2.298 0 40 AEAB CCOC(=O)c1cnc(Cl)c(C)c1 95929126 ARMQAPYXINXSLX-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB O=c1ccc2c(n1C(F)F)CCCC2 96510668 OJXBXQVYGLXMKF-UHFFFAOYSA-N 199.200 2.122 0 40 AEAB Oc1cc(O)c2ccc(Cl)cc2n1 100291119 XGNGQJXCUMPRHN-UHFFFAOYSA-N 195.605 2.299 0 40 AEAB C1CC[C@H]2[C@@H]3CC[C@H](O3)[C@H]2C1 103867433 GBDWDRSQMFHJRC-JXUBOQSCSA-N 152.237 2.354 0 40 AEAB COc1cc(C)c2c(c1)C(=O)CC2 104466031 YKKMPRDPHSDNOG-UHFFFAOYSA-N 176.215 2.133 0 40 AEAB F/C=C(/F)I 138025185 FEJGXYOLCAYRJW-UPHRSURJSA-N 189.930 2.159 0 40 AEAB in-vitro Cc1c[nH]c2ccc(F)nc12 140247748 QCIXZPPNPBDQJE-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCOc1cc(C(C)=O)c(C)cc1N 199544542 SRFVGNDAXIZUCP-UHFFFAOYSA-N 193.246 2.179 0 40 AEAB Cc1cc([C@H](N)C2CC2)cnc1C 242614823 PITIQOAIQBUMHB-LLVKDONJSA-N 176.263 2.108 0 40 AEAB CCOCc1ccnn1[C@H](C)CC 408715775 DNDJHSDFJZEKAN-SECBINFHSA-N 182.267 2.391 0 40 AEAB CC1(C(=O)O)CC(C(F)(F)F)C1 575631026 JAEBVDZABUUSIX-UHFFFAOYSA-N 182.141 2.050 0 40 AEAB CC[C@@H](C)NC(=O)c1ccc(F)cc1 146644 GNJFGXHAPGCBDY-MRVPVSSYSA-N 195.237 2.354 0 40 AEAB Cc1n[nH]c(C)c1C(C)C 1680182 NYRGQNFSWYXHKD-UHFFFAOYSA-N 138.214 2.150 0 40 AEAB COCC(F)(F)[C@@H](F)C(F)(F)F 5997793 XHVKFIIHYDDMQB-GSVOUGTGSA-N 196.090 2.169 0 40 AEAB CC[C@@H]1C(=O)N(C)[C@H]1c1ccccc1 25628755 CPRACZNLDSZARJ-QWRGUYRKSA-N 189.258 2.226 0 40 AEAB O=C(O)c1ccc(-c2cccs2)[nH]1 26459594 NAQHUJAGQIUAAR-UHFFFAOYSA-N 193.227 2.441 0 40 AEAB Cc1cc[nH]c1C(C)C 36455682 CQDMZZGWCIYVNH-UHFFFAOYSA-N 123.199 2.447 0 40 AEAB Cc1cc(C)c2sc(=O)[nH]c2c1 43220508 LNPKOQYYBVOYPD-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB CCOCCC1(C(=O)O)CCCC1 54632542 CIYRHNCLDWOXIA-UHFFFAOYSA-N 186.251 2.058 0 40 AEAB in-vitro Cc1cc(C)cc(/C=C/CN)c1 69049824 IGTCKZIZKOTPOV-ONEGZZNKSA-N 161.248 2.275 0 40 AEAB Nc1ccc(Cl)cc1-n1cccn1 74247361 OTUBGBQBWKWFDT-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro Fc1cc(C(F)F)c(F)c(F)n1 77012092 GLOPHCULLXILBW-UHFFFAOYSA-N 183.079 2.437 0 40 AEAB Cc1ccnc2scc(N)c12 82326726 XJQLKBBFENNDFG-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CNCc1cc(C)n(C(C)C)c1C 82589151 WUHQMJAXUYSJAK-UHFFFAOYSA-N 180.295 2.405 0 40 AEAB Cc1c(F)cccc1[C@@H](C)O 95729044 FMLJKRWSRPTIBR-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB NCC12CCCC(CC1)CC2 329780395 VMYYFOCRYKQXNO-UHFFFAOYSA-N 153.269 2.306 0 40 AEAB CC[C@H](C)CN1CCNCCC1(C)C 712541730 VMLOYRTVWZBHHA-NSHDSACASA-N 198.354 2.106 0 40 AEAB CC(C)(C)Oc1cccc(CO)c1 2579263 WYBRDFPJEYSLIA-UHFFFAOYSA-N 180.247 2.356 0 40 AEAB Cc1ccc(C)c([C@H](C)CN)c1 4206565 MXMUUCHDVKEPLH-SNVBAGLBSA-N 163.264 2.366 0 40 AEAB CCC[C@H](N)Cc1ccccc1 5310824 VXGQDFOHLMAZIV-NSHDSACASA-N 163.264 2.357 0 40 AEAB in-vitro CC(C)C12CCN(CC1)CC2 5359622 LWTAOQAZHABQRV-UHFFFAOYSA-N 153.269 2.128 0 40 AEAB CC/C=C\C/C=C\CCO 14614333 PICGPEBVZGCYBV-CWWKMNTPSA-N 140.226 2.281 0 40 AEAB endogenous,in-man COc1ccc([C@@H](C)O)cc1C 32006379 NATDHZQROBIOSH-MRVPVSSYSA-N 166.220 2.057 0 40 AEAB C[C@@](N)(Cc1ccccc1)C1CC1 37380492 FLLISMAOJRFEJL-GFCCVEGCSA-N 175.275 2.357 0 40 AEAB Cc1cc(N)cc(OC(C)C)c1 62701995 AUYQIQYVYHWNAK-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB CC[C@@H](OC)c1ccc(N)cc1 72220302 YIBAOXMFAKENBE-SNVBAGLBSA-N 165.236 2.366 0 40 AEAB Cc1[nH]c2ccc(O)cc2c1[C@@H](C)N 82883397 ZKXMSARZFIHMTB-ZCFIWIBFSA-N 190.246 2.202 0 40 AEAB C[C@@H]1CC[C@@H]2CCCN[C@@H]2C1 84328636 NTFIZKBFGDVPFN-KXUCPTDWSA-N 153.269 2.175 0 40 AEAB NCc1cc2ccccc2nc1Cl 89261642 USZRQTMFWBJHCM-UHFFFAOYSA-N 192.649 2.347 0 40 AEAB Cc1cc(CO)cc(C)c1Cl 95728963 NANAVHMIEOOELY-UHFFFAOYSA-N 170.639 2.449 0 40 AEAB CC1(C)C[C@@H]1C(=O)N[C@@H]1CCC[C@H]1F 1776001644 DSTBHPLFSQXVQI-IWSPIJDZSA-N 199.269 2.039 0 40 AEAB OCC=C1CCCCCC1 1562007 OVEOABNEDKAHFK-UHFFFAOYSA-N 140.226 2.259 0 40 AEAB CC[C@@H](C)OC(=S)S 1641151 WQIPONAWDJJUPQ-SCSAIBSYSA-N 150.268 2.016 0 40 AEAB Cc1cccc(C)c1N(C)C 1651881 SCVRZFQSPISLTD-UHFFFAOYSA-N 149.237 2.369 0 40 AEAB Cc1c(O)cc(O)c(C)c1C 1713888 KXAKDOWCKQHQIQ-UHFFFAOYSA-N 152.193 2.023 0 40 AEAB CN1C(=O)c2ccccc2CC1(C)C 4450917 PIUOLQWKPUKJSY-UHFFFAOYSA-N 189.258 2.093 0 40 AEAB CC(=O)N[C@@H]1CCC[C@H]2CCCC[C@@H]21 5046648 KNYLCEJDMWBEMQ-GRYCIOLGSA-N 195.306 2.481 0 40 AEAB C/C=C/C=C\C=C/C=C\C(=O)O 8618580 XJMGDZBZBKBSLJ-ALXZROPSSA-N 164.204 2.316 0 40 AEAB COc1cc2cccnc2cc1OC 13737717 PCDPMVJGEGAJBI-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB O=Cc1nc2c(s1)CCCCC2 20441880 CLVZYLOEIINUOV-UHFFFAOYSA-N 181.260 2.225 0 40 AEAB C[C@@H]1C[C@H]1C(=O)N(C)C1CCCC1 32901610 GEVXQPZOCJDSQG-PSASIEDQSA-N 181.279 2.043 0 40 AEAB NCc1ccc2cc(O)ccc2c1 36455945 SNMYVOUKVPUKIJ-UHFFFAOYSA-N 173.215 2.004 0 40 AEAB CC(C)(N)CCc1ccccc1 37463913 PRJWYFPDHWJLEV-UHFFFAOYSA-N 163.264 2.357 0 40 AEAB in-vitro C[C@@H]1C[C@H](C(C)(C)C)CCN1 39432049 CDJJBDNOINTHLQ-RKDXNWHRSA-N 155.285 2.421 0 40 AEAB CCOc1ccc(C=O)cc1CC 42784113 LJZPWQSFLONTKK-UHFFFAOYSA-N 178.231 2.460 0 40 AEAB in-vitro C[C@@](O)(C1CCCC1)C(F)(F)F 54082330 PHTLESUHKPGVFJ-SSDOTTSWSA-N 182.185 2.490 0 40 AEAB O=C1CCC2(CC1)SCCS2 71255388 QNSQPJVENZHPMB-UHFFFAOYSA-N 188.317 2.306 0 40 AEAB c1ccc(OCC2CCOCC2)cc1 79618224 PJHVRBHPCMRRFM-UHFFFAOYSA-N 192.258 2.492 0 40 AEAB CC[C@H](O)c1c(F)cccc1F 82676554 XZLYLAWFXAQBAR-QMMMGPOBSA-N 172.174 2.408 0 40 AEAB COc1cccc2c1NCC21CC1 82868552 KGDCMLSNGMQCLD-UHFFFAOYSA-N 175.231 2.152 0 40 AEAB O=C1N[C@@H](c2ccccc2Cl)CO1 83966073 YGPSSXIVJLVPMD-MRVPVSSYSA-N 197.621 2.121 0 40 AEAB CCOC1(CC)CCC(N)CC1 95095623 RNYPTWQYZBOLNJ-UHFFFAOYSA-N 171.284 2.073 0 40 AEAB Oc1cnc(C(F)(F)F)c(Cl)c1 95768342 QDXRDGJQXJFFGT-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB CCN[C@H]1[C@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106534197 JXABZUKPGATLHK-HPENLJRUSA-N 165.280 2.031 0 40 AEAB CC[Si](C)(C)C 169748472 UKAJDOBPPOAZSS-UHFFFAOYSA-N 102.253 2.345 0 40 AEAB in-vivo Nc1ccc2c(c1)[C@@H](O)c1ccccc1-2 404284 TWLNNLHYUBGLHG-ZDUSSCGKSA-N 197.237 2.331 0 40 AEAB in-vitro CCCCSCCC(=O)OCC 2025431 LVRFKDKDRMPZQF-UHFFFAOYSA-N 190.308 2.473 0 40 AEAB C[C@H](N)CC1=CCCCC1 4538763 YLEJNHKGVADOTF-QMMMGPOBSA-N 139.242 2.224 0 40 AEAB CCOC(=O)c1ccc([N+]#N)cc1 5160184 QMGOFPLWDCXBFN-UHFFFAOYSA-N 177.183 2.348 0 40 AEAB CCCn1nccc1C1CC1 12396697 NNCRLDCJMHATEV-UHFFFAOYSA-N 150.225 2.171 0 40 AEAB CC[C@H]1CC[C@@H](CC)O1 15042997 YKWLEIXVUHRKEF-OCAPTIKFSA-N 128.215 2.354 0 40 AEAB endogenous,in-man CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 31317934 YKFHIJHJBUDXFP-IYKVGLELSA-N 194.274 2.374 0 40 AEAB O=C(O)c1cc(Cl)c(Cl)o1 40848506 VTLYSVKHSBKBNC-UHFFFAOYSA-N 180.974 2.285 0 40 AEAB Cc1nc2cccc(O)c2s1 45236749 HYCUWTFDQWDODM-UHFFFAOYSA-N 165.217 2.310 0 40 AEAB CC(C)C(=O)N[C@@H](C)c1ccco1 48343765 RIJRPNKFAKJTFA-QMMMGPOBSA-N 181.235 2.113 0 40 AEAB C[C@@]1(c2ccccc2)C[C@@H]1C(=O)O 49805312 YQGDRMBKFXAICH-KOLCDFICSA-N 176.215 2.049 0 40 AEAB CCC(CC)CN[C@H]1CCCC[C@H]1O 51991051 QSPAKKYQNKQQKS-NWDGAFQWSA-N 199.338 2.316 0 40 AEAB Cc1cnc([C@@H]2CCCCN2)s1 54158977 XCHXNLPEYKHWFK-QMMMGPOBSA-N 182.292 2.266 0 40 AEAB CNC/C=C/c1ccc(C)cc1 70452911 VOLCIAOCOHONDM-ONEGZZNKSA-N 161.248 2.228 0 40 AEAB CC[C@@H](O)c1ccc(OCCF)cc1 72226512 TYQQJJCSCPVDDK-LLVKDONJSA-N 198.237 2.478 0 40 AEAB Cc1cccc([C@H](F)C(=O)O)c1 83823233 ZERGETLUHPLMRE-QMMMGPOBSA-N 168.167 2.090 0 40 AEAB CCc1cc(CCO)ccc1Cl 95728961 NFPOXMJSHHFWLB-UHFFFAOYSA-N 184.666 2.437 0 40 AEAB CC(C)[C@H]1CC[C@@H](N)CC1 100115437 MFRKYEJMLQUSJX-KYZUINATSA-N 141.258 2.160 0 40 AEAB CC(C)C[C@@H]1C[C@@H](O)CN1CC(C)C 225627452 NMCDIESYHZPPCS-VXGBXAGGSA-N 199.338 2.124 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@H](C)N1C 260825796 DBBXAJQGKRYZON-IUCAKERBSA-N 178.279 2.342 0 40 AEAB Cc1noc(-c2cccc(Cl)n2)n1 307475664 BPUXANUJCDPAJC-UHFFFAOYSA-N 195.609 2.093 0 40 AEAB CC(C)Oc1ccc(CO)c(F)c1 404138544 XNWIBLSBUUVHKW-UHFFFAOYSA-N 184.210 2.105 0 40 AEAB OCCC(C(F)(F)F)C(F)(F)F 2560304 QVBSTTDILOTTKQ-UHFFFAOYSA-N 196.090 2.110 0 40 AEAB Cc1nc(-c2ccc(CN)o2)cs1 4219162 KYUQAHJPQLLHQR-UHFFFAOYSA-N 194.259 2.170 0 40 AEAB in-vitro O=Nc1ccccc1N=O 5733483 XYLFFOSVQCBSDT-UHFFFAOYSA-N 136.110 2.482 0 40 AEAB CC(C)[C@@]12C[C@H](O)[C@@H](C)[C@@H]1C2 5742758 DZVXRFMREAADPP-AATLWQCWSA-N 154.253 2.049 0 40 AEAB in-man c1csc(C[C@H]2CCCNC2)c1 11630891 YDZUYYOGDFYGSX-SECBINFHSA-N 181.304 2.290 0 40 AEAB Cc1ccc(C(=O)N2CCC2)c(C)c1 12928539 JGNYAFSLSPTZMN-UHFFFAOYSA-N 189.258 2.149 0 40 AEAB OCc1cc2cnc3ccccc3c2o1 19721666 NTUJTRGKBLXZTK-UHFFFAOYSA-N 199.209 2.473 0 40 AEAB Nc1cccc(Cl)c1-n1cccn1 20353472 HGSSJLZIMKAPCI-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CC1=NC(C)(C)C[C@H]2CC[C@@H](O)[C@H]12 31637286 VYWRHLTWKXDAGS-OPRDCNLKSA-N 181.279 2.017 0 40 AEAB CC(=O)c1cccc2cnccc12 32501167 NPBRCLXBIDDEHK-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB COC(=O)c1ccc(O)c(C(C)C)c1 34133826 DHFMWYPCXCGJLR-UHFFFAOYSA-N 194.230 2.302 0 40 AEAB FC(F)(F)CNC1CCSCC1 35120844 QCBZFELAOGLNML-UHFFFAOYSA-N 199.241 2.034 0 40 AEAB Cc1ccc2c(c1)[C@H](N)C[C@@H](C)O2 35749122 ISBLLJBPRZDVGY-PSASIEDQSA-N 177.247 2.166 0 40 AEAB Nc1nc(-c2c(F)cccc2F)co1 50266257 GYGSNWVLTVNIKK-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccccc1OC 54588514 ZLQKMROILXEUJE-GXSJLCMTSA-N 191.274 2.018 0 40 AEAB COc1c(C)cccc1CNC1CC1 76635112 ADXOYOVCYXQIMO-UHFFFAOYSA-N 191.274 2.256 0 40 AEAB CCCCC1CC(C(=O)OC)C1 85392897 ADSLRPGEQLUFGR-UHFFFAOYSA-N 170.252 2.376 0 40 AEAB CNc1cncc(C(F)(F)F)c1 90505470 WPUCVVQMLKNGQC-UHFFFAOYSA-N 176.141 2.142 0 40 AEAB CCOC(=O)[C@H]1C[C@H]2C=C[C@H]1CC2 100012946 INGCFUDUPJPKMI-GUBZILKMSA-N 180.247 2.152 0 40 AEAB c1csc(N2C[C@H]3CCC[C@@H]3C2)n1 307637918 ZCKIASPGTRTKGY-RKDXNWHRSA-N 194.303 2.379 0 40 AEAB Cc1ccnc(NC(=O)CC(C)C)c1 5394658 NMCLEZCYRADFCJ-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB Fc1cc2cc[nH]c2nc1Cl 44712712 NYXAEXRADNADKD-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro CC(C)(C)C1(C(=O)O)CCC1 82845479 CZLFDPZHKQNBLJ-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB CN[C@@H](CCc1ccccc1)C(F)F 87687493 FJVXBUJMBPHYDV-JTQLQIEISA-N 199.244 2.472 0 40 AEAB COc1c(Cl)ccc(F)c1C=O 213370726 OPMSCXSRRGJFGB-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB in-vitro CCCN1CCC[C@H]1CCCNCC 218327778 YONSMELWDJRRDQ-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB Cc1csc(C(F)F)n1 575628820 ARASDGDMEORLSS-UHFFFAOYSA-N 149.165 2.389 0 40 AEAB C/C=C/C=C/C(=O)OCCCC 1562414 SCVZKPKDMFXESQ-VSAQMIDASA-N 168.236 2.462 0 40 AEAB in-vitro Cc1ccc(C)n1C[C@@H]1CCCO1 3259696 YPRWVXHWYZFLDR-NSHDSACASA-N 179.263 2.284 0 40 AEAB CCCC[C@@H]1CSC(N(C)C)=N1 5421042 HKKWJQQLAACQCG-MRVPVSSYSA-N 186.324 2.210 0 40 AEAB c1ccc(NCCN2CCCC2)cc1 11920351 NOJMAMCOSWQCTO-UHFFFAOYSA-N 190.290 2.194 0 40 AEAB in-vitro CC(C)(C)c1cc(N)cc(N)c1 14985985 XPHAFSOLRVPZIY-UHFFFAOYSA-N 164.252 2.149 0 40 AEAB N=C(N)CCOc1ccc(Cl)cc1 19514940 DBYJTALDHLQITP-UHFFFAOYSA-N 198.653 2.045 0 40 AEAB CC(C)Oc1ccc(C=O)cc1F 20079390 KKQXWQKNWPXKME-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB NCc1ncc(-c2ccccc2)s1 20441701 MMPGPTYOLQERSX-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB CNCc1c(C)cc(C)cc1C 21954655 WHBUJPLDRGYQDY-UHFFFAOYSA-N 163.264 2.331 0 40 AEAB Cc1cccc2c1OCCC2 24626215 BHMXTBDQYVVEDY-UHFFFAOYSA-N 148.205 2.320 0 40 AEAB COCCN1CCCc2ccccc21 32843143 MQJYTCKQAZQUGK-UHFFFAOYSA-N 191.274 2.086 0 40 AEAB Cc1n[nH]c(C)c1-c1ccc(O)cc1 33428490 YUGUKJRUXHGERV-UHFFFAOYSA-N 188.230 2.399 0 40 AEAB CSc1ccc(F)c(C(=O)O)c1 34467223 RLUKYSZMWGKZMQ-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB C=CC(=O)NC[C@@H](C)c1ccccc1 36334626 VPQRXNPZRKDWPR-SNVBAGLBSA-N 189.258 2.092 0 40 AEAB Fc1ccccc1-c1c[nH]cn1 39132754 PXQYPFPWPCQOTB-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB CC(=O)c1cc2c(s1)CCCC2=O 39255785 DZXNEBPTWWTEQG-UHFFFAOYSA-N 194.255 2.470 0 40 AEAB in-vitro Cc1cc2ncccc2cc1O 39310555 MRADETFICOBYSN-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB O=Cc1nc(Cl)sc1Cl 39934085 YIVYXRSWXPJLOH-UHFFFAOYSA-N 182.031 2.262 0 40 AEAB CCc1nc(C)c([C@@H](C)NC)s1 40994192 BXKICDINHVGKIJ-ZCFIWIBFSA-N 184.308 2.294 0 40 AEAB in-vitro CC(C)CSCC1CCNCC1 43498173 SHDNHIYWPZPXMZ-UHFFFAOYSA-N 187.352 2.375 0 40 AEAB O[C@@H]1C[C@H]2C=C[C@@H]1c1ccccc12 45027944 PGMBBRDTYVLHNO-GGZOMVNGSA-N 172.227 2.188 0 40 AEAB CC(C)(C)OC(=O)Nc1cnoc1 83502319 LGYVFOQYIYZATL-UHFFFAOYSA-N 184.195 2.022 0 40 AEAB in-vitro Nc1ccn(CCC2CCCCC2)n1 96524106 XSKVTRGPOBZFPC-UHFFFAOYSA-N 193.294 2.436 0 40 AEAB CC(C)(F)c1cc(Cl)ncn1 116795547 PJXUKTBMFMROAR-UHFFFAOYSA-N 174.606 2.335 0 40 AEAB CC1(C)OC(=O)c2ccc(F)cc2O1 953105903 XQSXMDGOZCINLG-UHFFFAOYSA-N 196.177 2.111 0 40 AEAB CN(C1CCCCC1)[C@H]1CC[C@]1(C)O 1775996295 RCZYMKGBYAXTGS-RYUDHWBXSA-N 197.322 2.164 0 40 AEAB Cc1cc(-c2cc(O)n[nH]2)c(C)s1 94781 ZMPTZBVGGPOUDL-UHFFFAOYSA-N 194.259 2.461 0 40 AEAB CC(F)(F)C(F)(F)F 2039231 FDOPVENYMZRARC-UHFFFAOYSA-N 134.047 2.204 0 40 AEAB O[C@H]1CC[C@@H]2CCCC[C@H]2C1 2242754 UPMAOXLCTXPPAG-GUBZILKMSA-N 154.253 2.338 0 40 AEAB C/C=C(/Cl)Br 2579133 XSOMCPNEAAAZNZ-NSCUHMNNSA-N 155.422 2.481 0 40 AEAB CC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 4748354 HQFXOWPCBCGBCD-IVZWLZJFSA-N 152.237 2.402 0 40 AEAB CNC[C@@H](C)C1CCCCC1 6036579 AGJJTKRYTPXPGM-SECBINFHSA-N 155.285 2.422 0 40 AEAB in-vitro CC[C@@H](Cc1ccc(F)cc1)C(=O)O 11976746 LIGMRXUABTVBFO-VIFPVBQESA-N 196.221 2.479 0 40 AEAB CO[C@](C)(CC(=O)O)c1ccccc1 16951463 VIUCZCCXBUYNMX-LLVKDONJSA-N 194.230 2.023 0 40 AEAB Cc1ccc(Cl)cc1C(N)=S 32138420 VRBFZACOOIIEFG-UHFFFAOYSA-N 185.679 2.283 0 40 AEAB C1=CC[C@@H]([C@H]2NCCS2)CC1 50522900 MIIPAWFUHXASAT-BDAKNGLRSA-N 169.293 2.005 0 40 AEAB Cc1cc(Cl)c(C=O)c(C)n1 71256443 RMQPPPQFPFUTDZ-UHFFFAOYSA-N 169.611 2.164 0 40 AEAB Cc1cc2cc[nH]c(=O)c2c(C)c1C 85388636 CHMNLTSJCLEUPI-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB CCC(=O)c1c(O)cccc1F 169795981 MNOPLQOXNMVKGO-UHFFFAOYSA-N 168.167 2.124 0 40 AEAB CC[C@H]1c2cc[nH]c2CCN1CC 223710002 MHTLHGLURXGOCY-NSHDSACASA-N 178.279 2.344 0 40 AEAB Cc1ccc(C(=O)NC(C)C)cc1 29525 LFFFXNFXLRVMDX-UHFFFAOYSA-N 177.247 2.133 0 40 AEAB CC[C@@]1(C)CC(=O)[C@@](C)(CC)O1 1571236 ZRKCXPIUZAYNFE-VHSXEESVSA-N 170.252 2.313 0 40 AEAB CCCCCOC(=O)c1cccnc1 1600129 SYIRQWIOOCVBTC-UHFFFAOYSA-N 193.246 2.429 0 40 AEAB CN(C)C(=O)Oc1cccc(Cl)c1 1653095 BLJYGSCKXITQSL-UHFFFAOYSA-N 199.637 2.400 0 40 AEAB CCC(=O)c1ccc(O)c(C)c1 1758837 ADTNKEULTSFHKS-UHFFFAOYSA-N 164.204 2.293 0 40 AEAB O=C(/C=C/c1ccccc1)n1cccn1 4671446 YMNOOBWWDQCLRP-BQYQJAHWSA-N 198.225 2.237 0 40 AEAB CC[C@@H]1Cc2ccccc2OC1=O 4691905 ZYRMAKJKMHWGCK-MRVPVSSYSA-N 176.215 2.174 0 40 AEAB CC[C@H](N)c1ccc2c(c1)C[C@@H](C)O2 11729955 ZZHKIYFEXZSVMA-KCJUWKMLSA-N 191.274 2.420 0 40 AEAB CC(=O)NCCCc1ccc(C)cc1 13668548 XUBMPDYYPYZSOI-UHFFFAOYSA-N 191.274 2.064 0 40 AEAB CCCc1cc(O)cc(O)c1 14680385 FRNQLQRBNSSJBK-UHFFFAOYSA-N 152.193 2.050 0 40 AEAB in-vitro COCc1nc2cc(C)c(C)cc2[nH]1 31943829 QMDDXEZOJUFUFK-UHFFFAOYSA-N 190.246 2.326 0 40 AEAB CNC(=O)Cc1cccc2ccccc12 33026337 SXGJUAYXRYWLTF-UHFFFAOYSA-N 199.253 2.128 0 40 AEAB COc1ccc(NC#N)cc1Cl 52832042 CKJVUZBCKFOFFO-UHFFFAOYSA-N 182.610 2.242 0 40 AEAB in-vitro O[C@@H]1CCC[C@H]1OC1CCCCC1 59625439 ARQPXNMITTVQLY-GHMZBOCLSA-N 184.279 2.249 0 40 AEAB CC(C)[C@H]1CC[C@H](C)NC1 70632240 UOYFVVSPLYUTDU-IUCAKERBSA-N 141.258 2.031 0 40 AEAB Cc1ccc(-c2nocc2N)cc1 74309268 MDSJASVUCXSSLC-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB COc1c[nH]c2ccc(F)cc12 78210745 SCRJASFKWSLXFS-UHFFFAOYSA-N 165.167 2.316 0 40 AEAB in-vitro COC(=O)c1cccc(OC2CC2)c1 79006998 NNZBLFVHSXYPEI-UHFFFAOYSA-N 192.214 2.014 0 40 AEAB NCC1(COc2ccccc2)CCC1 85390406 GGYYSSQOHRONJC-UHFFFAOYSA-N 191.274 2.194 0 40 AEAB CCOCC1(c2ccc(N)cc2)CC1 96515629 SXRSLIDDIHXOAA-UHFFFAOYSA-N 191.274 2.337 0 40 AEAB C[C@H](O)Cc1cc(F)c(F)c(F)c1 96543462 DCCJHEAWKASJBL-YFKPBYRVSA-N 190.164 2.027 0 40 AEAB CC[C@@H](N)c1ccnc(Cl)c1 104526369 NAEAXIYCMLCDSF-SSDOTTSWSA-N 170.643 2.145 0 40 AEAB N[C@H]1CCC[C@@H]1Nc1ccccc1F 218877832 UIMTURKBCWRJAM-ONGXEEELSA-N 194.253 2.117 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1cccc(F)c1 248376323 CGKNOLNKJQLLMN-SWPVVBRQSA-N 180.222 2.310 0 40 AEAB NCCCC12CC(C(F)(F)F)(C1)C2 953075768 AWWNNBAIEIBAGD-UHFFFAOYSA-N 193.212 2.458 0 40 AEAB CC(C)CNC(=O)c1ccc(F)cc1 29756 OTOMFRBOOFORRZ-UHFFFAOYSA-N 195.237 2.212 0 40 AEAB CC1=CC[C@@H](C2OCCO2)[C@H](C)C1 238621 BXFGKPXLIYETAH-NXEZZACHSA-N 182.263 2.352 0 40 AEAB O=C1OCC/C1=C/c1ccccc1 500031 TWDMVZSYTMJVEK-NTMALXAHSA-N 174.199 2.017 0 40 AEAB CCOP1(=O)OCC(C)(C)CO1 1705224 SEEAWQINQMEBPL-UHFFFAOYSA-N 194.167 2.204 0 40 AEAB O[C@H]1CC[C@H]2Cc3ccccc3N=C12 3947498 MIZSFZKQXWERSO-ONGXEEELSA-N 187.242 2.086 0 40 AEAB C1CCC(CNC[C@H]2CCCO2)CC1 5830088 FVMLUSPSOHJPPW-GFCCVEGCSA-N 197.322 2.335 0 40 AEAB in-vitro Cc1cc(C)c2cn[nH]c2c1 14984687 LLOIRKZANCKXOG-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB CCNCc1ccc(F)c(F)c1 19424659 PNIXDBFGGJQWOL-UHFFFAOYSA-N 171.190 2.074 0 40 AEAB in-vitro Cc1cnc(NCC(C)C)c(N)c1 36226348 KGMXWOYLLKADRN-UHFFFAOYSA-N 179.267 2.040 0 40 AEAB O=C1C[C@@H]2C=C[C@H]1c1ccccc12 39237306 NHAOLWOGCMUCPT-KWQFWETISA-N 170.211 2.396 0 40 AEAB O[C@H]1C[C@H]2C=C[C@@H]1c1ccccc12 45027943 PGMBBRDTYVLHNO-FXAINCCUSA-N 172.227 2.188 0 40 AEAB O=Cc1ccc2cccc(C=O)c2c1 71256825 OLSDXRNBPWAEDJ-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB CC(C)c1n[nH]c(C(=O)O)c1C(C)C 72220401 ZIWZMRBOXXNLOC-UHFFFAOYSA-N 196.250 2.355 0 40 AEAB Nc1ccccc1Cc1cccnc1 75576607 LFWROEKDZROIEU-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB CN1C(=O)c2cccc3c(N)ccc1c23 85344910 WFKGONPIMOLNNC-UHFFFAOYSA-N 198.225 2.012 0 40 AEAB O[C@H]1CCCC[C@@H]1[C@H]1CCCC[C@H]1O 105338645 YHGWPWYUVDZVEX-KKOKHZNYSA-N 198.306 2.089 0 40 AEAB FC(F)Oc1ccc2[nH]cnc2c1 118041702 PZEMYXZVTXEZOH-UHFFFAOYSA-N 184.145 2.164 0 40 AEAB CCCC[C@@H]1C[C@H](O)CN1CC(C)C 217880690 XQKHTYGYGDAATB-NEPJUHHUSA-N 199.338 2.268 0 40 AEAB CCO[P@@H](=O)Oc1ccccc1 1730980 WKYPRWOUPCMVMW-UHFFFAOYSA-N 186.147 2.492 0 40 AEAB Cc1cc(C)n(C(=O)C(C)(C)C)n1 3164567 RFKBERDBOSLFHS-UHFFFAOYSA-N 180.251 2.186 0 40 AEAB Cc1cccc2c1CCC(=O)C2 4202759 ISBHQRSVUQBOMI-UHFFFAOYSA-N 160.216 2.053 0 40 AEAB CCC(=O)N[C@@H](C)c1cccs1 4550776 BINJBKZVZGLFNS-ZETCQYMHSA-N 183.276 2.335 0 40 AEAB COc1ccc(C=O)c(OC(C)C)c1 5760979 BYJIIHCWYHPWQD-UHFFFAOYSA-N 194.230 2.295 0 40 AEAB in-vitro CCC(=O)NC1CCC(C)CC1 12886614 WHXKVCAIKPLDMY-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB Cc1cc([C@@H](C)O)ccc1F 32005733 GHRXLNXWGOFJJL-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB C[C@@H](O)Cc1cccc(Cl)c1 32006599 FTKJAJSPPQCNKZ-SSDOTTSWSA-N 170.639 2.263 0 40 AEAB CC[C@H](C)NC(=O)c1cc(C)oc1C 32666616 SGUDRIZCUQAWIZ-ZETCQYMHSA-N 195.262 2.425 0 40 AEAB C=CC(=O)N(C)[C@H](C)c1ccccc1 34496304 PNNZPFLNPBKDBW-SNVBAGLBSA-N 189.258 2.392 0 40 AEAB CCC[C@@H](N)C(C)(C)C 34496805 JGIHOPRCMAKAIO-SSDOTTSWSA-N 129.247 2.160 0 40 AEAB Nc1cnn(-c2cccc(Cl)c2)c1 35728321 BGGNGIDUFUOZKI-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB N[C@H]1C[C@H]1c1ccccc1OC(F)F 37381240 MMHSOZJIUICMIQ-YUMQZZPRSA-N 199.200 2.103 0 40 AEAB COC(=O)c1ccc2[nH]c(C)cc2c1 39188476 WBTQQYISPCCLIS-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB in-vitro CC[C@H](C)n1nc(C)c(C=O)c1C 40930734 JWQFGSNYTCIOFY-ZETCQYMHSA-N 180.251 2.283 0 40 AEAB N[C@@H](CC1CCCCCCC1)C(=O)O 44283551 PSYRORCNCYQOIA-JTQLQIEISA-N 199.294 2.149 0 40 AEAB CC(C)OC1(CN)CCCCC1 50483451 XFWOKQPHSDKFGY-UHFFFAOYSA-N 171.284 2.073 0 40 AEAB in-vitro CCCNc1ccc([C@H](O)CC)cn1 72225219 FJAKXYKEWTZSHW-SNVBAGLBSA-N 194.278 2.347 0 40 AEAB Cc1ccsc1C1([C@@H](C)O)CC1 84337133 HPMJUFWGQDPYDP-MRVPVSSYSA-N 182.288 2.469 0 40 AEAB CCOc1ccc(SC)cc1N 85395267 JNPIOEOEHGVFSE-UHFFFAOYSA-N 183.276 2.389 0 40 AEAB CC[C@H](C)Nc1nn(C(C)C)cc1N 95836745 QQILMMFOCVOWKM-QMMMGPOBSA-N 196.298 2.257 0 40 AEAB Cc1ccc(F)c2c(C(=O)O)c[nH]c12 97463385 WLGAKRGZGMKCSX-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB O=c1sc2ccccc2cc1F 98175126 YOMGOIHXHSTTNL-UHFFFAOYSA-N 180.203 2.401 0 40 AEAB CC[C@H](C)N[C@H]1CSC1(C)C 306288358 MNTCWFXMSKSZKY-YUMQZZPRSA-N 173.325 2.269 0 40 AEAB COc1c(N)cc(Cl)cc1F 306703800 BKLFABWBEYGWSB-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB CC(C)Cn1nccc1COC(C)C 408717402 ZPCNKTGNKPDQLH-UHFFFAOYSA-N 196.294 2.464 0 40 AEAB COc1cc2cnsc2s1 4745322 FQHSOLRPCSGPAQ-UHFFFAOYSA-N 171.246 2.366 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2[C@@H](C)N)cc1 20392261 ZANPYCAOZGHCPT-YUSALJHKSA-N 175.275 2.446 0 40 AEAB C[C@H]1CCCCN1C(=O)c1ccoc1 32903738 CGDOAQNUZIVQEI-VIFPVBQESA-N 193.246 2.294 0 40 AEAB O=C1Nc2ccccc2C12CCC2 34135299 ODQBPEFJSDUTNI-UHFFFAOYSA-N 173.215 2.060 0 40 AEAB in-vitro CC(C)CNC(=O)OC(C)(C)C 39094307 TXDOUCCKKNGHST-UHFFFAOYSA-N 173.256 2.167 0 40 AEAB in-vitro Cc1cc(C)c2c(c1)CC[C@H]2N 43393143 UXBDKBXKHILSEV-SNVBAGLBSA-N 161.248 2.249 0 40 AEAB CNCCCc1ccc(F)cc1C 70452838 RQPYQILIIDYDKD-UHFFFAOYSA-N 181.254 2.286 0 40 AEAB CCOc1ccc(C)cc1CNC 70954498 PYLVMCNQOUNCJG-UHFFFAOYSA-N 179.263 2.113 0 40 AEAB O=CN1CCC[C@H]1c1ccc(F)cc1 72221829 NQTWAPPUGHHOOE-NSHDSACASA-N 193.221 2.119 0 40 AEAB CC(C)[C@@](C)(O)c1ccccc1N 75569478 RQNYNFHAVYYSQB-LLVKDONJSA-N 179.263 2.132 0 40 AEAB CCc1ccc2cc[nH]c2n1 79033864 WJGDVKMOFJWRLF-UHFFFAOYSA-N 146.193 2.125 0 40 AEAB Nc1nc2ccc(F)c(F)c2s1 95950079 MLEMJCZUOCOPFK-UHFFFAOYSA-N 186.186 2.157 0 40 AEAB CCCCc1c(N)ncnc1Cl 225311272 HWUCWIFCDCYYGO-UHFFFAOYSA-N 185.658 2.055 0 40 AEAB C[C@@H](F)COC(C)(C)C 1083806320 IJLOXDDWRPWOLK-ZCFIWIBFSA-N 134.194 2.160 0 40 AEAB CC(=O)c1ccc(C(C)(C)O)cc1 2003136 KWWWFTBWCKTBQI-UHFFFAOYSA-N 178.231 2.117 0 40 AEAB in-vitro Cn1nccc1CNc1ccccc1 2536373 APRSRPUPPLWYJQ-UHFFFAOYSA-N 187.246 2.032 0 40 AEAB CO[C@H]1CCc2ccccc2C1 5606778 AQZPRLBVNXQKLQ-NSHDSACASA-N 162.232 2.190 0 40 AEAB CCCNCc1cccc(C)c1 19480868 LBKKIUWNPPDLGG-UHFFFAOYSA-N 163.264 2.495 0 40 AEAB COC[C@H](C)N[C@H](C)c1cccs1 19904628 SYGXRDNHMVQHCH-DTWKUNHWSA-N 199.319 2.434 0 40 AEAB Cc1cccc([C@@H]2C[C@H]2[C@@H](C)N)c1 36056697 CVLBTLKIZRFOFZ-USWWRNFRSA-N 175.275 2.446 0 40 AEAB in-vitro C=CC(=O)Nc1cccc(C)c1C 36334107 HXPKTYURZXJTAI-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB COc1ccccc1[C@@](C)(O)C1CC1 37462808 ADTUDJZGQNTETD-LBPRGKRZSA-N 192.258 2.313 0 40 AEAB CC[C@H](C)C[C@@H]1CCNC1 42784156 DYHKMQCTLRRARG-IUCAKERBSA-N 141.258 2.032 0 40 AEAB CSc1cccc([C@@H](C)N)c1 66352299 KVIZMMPDLWLVQE-SSDOTTSWSA-N 167.277 2.428 0 40 AEAB C[C@H](O[C@H]1CCNC1)c1ccccc1 70191564 RDUNDBCHKJYIPN-JQWIXIFHSA-N 191.274 2.126 0 40 AEAB Brc1ncc(C2CC2)cn1 72192069 GVEMLFXIMNUSPX-UHFFFAOYSA-N 199.051 2.117 0 40 AEAB CCS[C@@H]1CCCC[C@@H]1N 72291161 VCJOVLJFAWUNMO-JGVFFNPUSA-N 159.298 2.009 0 40 AEAB in-vitro O=C(c1cccc(F)c1)C(F)F 95917060 MUYTXOKNCZOKJP-UHFFFAOYSA-N 174.121 2.274 0 40 AEAB CCn1nccc1CNCCC(C)C 96033632 ZILVMKOSZMJSOC-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB CC1=C[C@@H]2CC=CC[C@@H](C1)N2 100485348 LJUZCOHRRJZVMB-UWVGGRQHSA-N 149.237 2.013 0 40 AEAB O=C1COC[C@H]1c1ccc(Cl)cc1 217684040 VFVHYBCSUWORLF-VIFPVBQESA-N 196.633 2.023 0 40 AEAB CC(C)[C@H]1N[C@@H](C)Cc2[nH]ccc21 223709229 WQXKMSMPJKPBFU-GZMMTYOYSA-N 178.279 2.246 0 40 AEAB CC(C)Cn1cccc1CCC(=O)O 223752160 ZQIAGWPXHTVGOM-UHFFFAOYSA-N 195.262 2.161 0 40 AEAB CC1CC(c2csc(CN)n2)C1 575423812 RJQXNAKCIHWCFT-UHFFFAOYSA-N 182.292 2.115 0 40 AEAB CC(C)C(=O)N1C[C@@H](C)C[C@H](C)C1 302182 UGPMWMKPQONUHI-UWVGGRQHSA-N 183.295 2.147 0 40 AEAB CC1(C)OC(=O)[C@@H]2CCCC[C@H]21 1725754 UPMLSDVHIQUHDV-HTQZYQBOSA-N 168.236 2.128 0 40 AEAB c1cncc(NCc2ccco2)c1 3888741 NIFAQXVJISHQLB-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB in-vitro C[C@@H]1CCN[C@H](c2cccn2C)CC1 4218647 PBOFPZWAILWPJL-QWRGUYRKSA-N 192.306 2.476 0 40 AEAB in-vitro CC(C)COc1cccc(CO)c1 20031873 KIDCMLHBHOYZFM-UHFFFAOYSA-N 180.247 2.214 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@H]1[C@@H](C)N 20392015 JDWXHVHRWUWYGK-DVVUODLYSA-N 191.274 2.146 0 40 AEAB COC(=O)c1cc(N)c(C)c(Cl)c1 26508357 KRSUGRZNOLSQDD-UHFFFAOYSA-N 199.637 2.017 0 40 AEAB in-vitro CCS(=O)(=O)/C=C\c1ccccc1 31628242 NTSXTOJBZHNQGP-HJWRWDBZSA-N 196.271 2.092 0 40 AEAB CC[C@H](O)c1cc(OC)ccc1OC 32009348 HNTMARCMBGCYEC-JTQLQIEISA-N 196.246 2.147 0 40 AEAB c1ccc2c(c1)CC[C@H](NC1CC1)C2 34995051 VNXPIFUMOYCSSC-ZDUSSCGKSA-N 187.286 2.296 0 40 AEAB O[C@H]1CCC[C@@H]1c1ccc(F)cc1 36448253 HLSQYAFIFDWGKY-MNOVXSKESA-N 180.222 2.454 0 40 AEAB CC[C@H](C)[C@@H](C)NC1CCN(C)CC1 37267017 BSNNOZDHAUFZCB-WDEREUQCSA-N 198.354 2.105 0 40 AEAB Cc1ccc([C@H](C)O)cc1F 37465485 FHLXVZWMYWRBTO-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB C[C@H](O)c1c(Cl)nc2ccccn12 68575267 MFKWBQKSSHBRSN-LURJTMIESA-N 196.637 2.041 0 40 AEAB in-vitro COc1nc2ccc(C=O)cc2s1 82388269 GWJFZBZAQKYEAQ-UHFFFAOYSA-N 193.227 2.117 0 40 AEAB CC(=O)c1csc(C)c1 82761256 KGTCXUVNIBOXQA-UHFFFAOYSA-N 140.207 2.259 0 40 AEAB in-vitro C[C@]1(O)CCC[C@@H](C(F)(F)F)C1 82863073 JMPWQCUTPMHHRL-RQJHMYQMSA-N 182.185 2.490 0 40 AEAB in-vitro Cc1c(F)cc(O)c2ncccc12 85399580 KAUAQONXOBXWQP-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB O=c1[nH]c2c(Cl)cccc2cc1F 96171753 XIZMRUJEOJTSFD-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB Cc1cc(=S)cc[nH]1 100285527 LFXSILHGWCAMTQ-UHFFFAOYSA-N 125.196 2.053 0 40 AEAB Cc1n[nH]c(Br)c1Cl 165977277 XCZHAULVLLYOQJ-UHFFFAOYSA-N 195.447 2.134 0 40 AEAB in-vitro CCCCn1cc([C@H]2CCCN2)cn1 225775348 OXQUSJPFHPOGRY-LLVKDONJSA-N 193.294 2.108 0 40 AEAB Cc1cc(N)cc(C2CC2)c1 232054825 ZBUFWVTUQBTTEF-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB CCCNc1nn(CC)cc1C 256052525 NRKQEHOUMYFUMC-UHFFFAOYSA-N 167.256 2.033 0 40 AEAB c1cc(OC2CCC2)nc(C2CC2)n1 585651997 JJRDQNXXXCTKNF-UHFFFAOYSA-N 190.246 2.285 0 40 AEAB Cc1cc(NC(=O)C2CCCC2)no1 362175 WKVNTOKMJRMEBY-UHFFFAOYSA-N 194.234 2.112 0 40 AEAB Cc1ccc2c(CCO)c[nH]c2c1 1682772 NYKFLAHACILLAZ-UHFFFAOYSA-N 175.231 2.011 0 40 AEAB C[C@H]1CC[C@@](C)(CO)C1(C)C 3846133 VEWDCYUJDMVTFQ-WPRPVWTQSA-N 156.269 2.441 0 40 AEAB Clc1ccc(-c2cnco2)cn1 4038228 VLCZGHUOVFKECA-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB C/C=C/C=C/C=C\C=C/C(=O)O 5412851 XJMGDZBZBKBSLJ-RVIZDKACSA-N 164.204 2.316 0 40 AEAB CC(=O)Oc1ccc2ncccc2c1 5833417 BHXCPQHXDLLGAV-UHFFFAOYSA-N 187.198 2.160 0 40 AEAB Cc1ccc2c(c1)[C@H](O)CCC2 8615612 XKNIZDAMIVSNIR-LLVKDONJSA-N 162.232 2.365 0 40 AEAB in-vitro COc1ccc2c(c1)NC[C@@H](C)C2 11633184 RTQQGQPANUCSKV-QMMMGPOBSA-N 177.247 2.299 0 40 AEAB OCCSCc1ccccc1F 19094125 DGXUBADSCVLMAG-UHFFFAOYSA-N 186.251 2.051 0 40 AEAB in-vitro Clc1ccc(C2N3CCCN23)cc1 19168850 IOHAMVOYZGHDOF-UHFFFAOYSA-N 194.665 2.275 0 40 AEAB Cc1ccc([C@@H](C)CN)c(C)c1 37245674 LMGRFZDYUHOKNR-JTQLQIEISA-N 163.264 2.366 0 40 AEAB O=C(c1ccncc1)[C@H]1CCSC1 69983455 LWNMMEMVAWGBBI-VIFPVBQESA-N 193.271 2.017 0 40 AEAB CCc1ccc([C@H]2C[C@H]2CO)cc1 70452917 ZXSWMHLVERLSCQ-NWDGAFQWSA-N 176.259 2.345 0 40 AEAB O=C(OCc1ccccc1)N1CCC1 80524557 WXOQIRHYGZFGBS-UHFFFAOYSA-N 191.230 2.029 0 40 AEAB N[C@H]1CC[C@@H](OCc2ccccc2)C1 86336262 LIZCJJIXNPWSPE-NWDGAFQWSA-N 191.274 2.083 0 40 AEAB CC(C)CCN1C[C@H](O)C[C@H]1C(C)C 242400315 AUDUTGOQFAPQCB-NEPJUHHUSA-N 199.338 2.124 0 40 AEAB N[C@@H]1C[C@@H]1[C@H]1C[C@H]1c1ccccc1 242677017 SVBHPJJITICONB-NNYUYHANSA-N 173.259 2.137 0 40 AEAB COc1ccc(NC(C)=O)c(Cl)c1 1622476 WASAUEQJQJLVAS-UHFFFAOYSA-N 199.637 2.307 0 40 AEAB CCC[C@@H](C)[C@H](O)C(C)C 1680042 PSCLFHNWSAXNJL-RKDXNWHRSA-N 144.258 2.440 0 40 AEAB CC[C@H](CO)CC(C)C 2041112 QCHSJPKDWOFACC-QMMMGPOBSA-N 130.231 2.051 0 40 AEAB endogenous,in-man Cc1ccc([C@@H](C)O)s1 4234604 HEXKZGQLEUXLFN-ZCFIWIBFSA-N 142.223 2.110 0 40 AEAB N[C@@H]1CCCc2c(F)cccc21 8699650 YQYUGHNOJHWIJX-SNVBAGLBSA-N 165.211 2.162 0 40 AEAB in-vitro CC(C)C[C@H]1CCCNC1 14593155 YUDLRLBJRSTYDN-SECBINFHSA-N 141.258 2.032 0 40 AEAB in-vitro OCCCCc1ccc(F)c(F)c1 36156493 MXMJIPKASSHIQK-UHFFFAOYSA-N 186.201 2.280 0 40 AEAB COc1cc(C2(N)CCC2)ccc1C 36906453 BDDKBYJNOKCSDJ-UHFFFAOYSA-N 191.274 2.342 0 40 AEAB CC[C@H](C)N[C@H](CO)c1ccccc1 38116347 VRNCZIFXNYZBBD-CMPLNLGQSA-N 193.290 2.108 0 40 AEAB CC1(C)CC(=O)c2cc(N)ccc21 57349097 VCRCWTVHLMFOJU-UHFFFAOYSA-N 175.231 2.133 0 40 AEAB in-vitro c1ccc(OC[C@H]2CCOC2)cc1 70234544 BFHVVFVDCVTPSO-JTQLQIEISA-N 178.231 2.102 0 40 AEAB Cc1cc2c(cc1N)CCS2 75397116 BMGCZKCNDHZZIZ-UHFFFAOYSA-N 165.261 2.225 0 40 AEAB Nc1ccc(-c2ncc[nH]2)cc1Cl 104466103 AFGDXXKKQOSOMG-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB O=Cc1cc2sccc2[nH]1 108264015 FHSZDHJXKBJLLT-UHFFFAOYSA-N 151.190 2.042 0 40 AEAB FC(F)(F)COc1ccncc1 113762345 PXDXFFOWTQOSHU-UHFFFAOYSA-N 177.125 2.023 0 40 AEAB O=C1N=NC(=O)N1Cc1ccccc1 196439714 DJTHCAPLHPWFAL-UHFFFAOYSA-N 189.174 2.194 0 40 AEAB CCCC[C@@H]1C[C@@H](O)CN1C(C)C 217880171 SIZFEMMXJFRNBW-GHMZBOCLSA-N 185.311 2.020 0 40 AEAB O=c1[nH]cc(Cl)c(Cl)c1Cl 2540650 IHZPCKHNCXIHTO-UHFFFAOYSA-N 198.436 2.335 0 40 AEAB CCCc1cccc(C=O)c1 34236844 FDKRXGOMMRLUIQ-UHFFFAOYSA-N 148.205 2.452 0 40 AEAB in-vitro CC(C)S[C@H]1CCCC[C@H]1O 37697398 FWTVWXTZCDQSAU-BDAKNGLRSA-N 174.309 2.432 0 40 AEAB in-vitro O=c1ccc2c([nH]1)-c1ccccc1CC2 39185634 ADBDPBKSBFTSIZ-UHFFFAOYSA-N 197.237 2.141 0 40 AEAB CCC(=O)N[C@H](C)c1cccc(F)c1 40160058 ACEZVFZAEJGHFC-MRVPVSSYSA-N 195.237 2.413 0 40 AEAB NC[C@H]1C[C@H]1c1ccccc1Cl 41201863 XOCMLQNBDBALRQ-VXNVDRBHSA-N 181.666 2.402 0 40 AEAB CC(C)c1nc2ccccc2c(=O)o1 59453150 LBJORARPTAMYBO-UHFFFAOYSA-N 189.214 2.311 0 40 AEAB CCCn1ccc([C@H](C)NC)c1 78405829 IYFDUXYWOWTFGO-VIFPVBQESA-N 166.268 2.179 0 40 AEAB CC1=C[C@@H]2c3ccccc3[C@@H]1C(=O)N2C 104927585 WFUKBNMIBUGPKT-VXGBXAGGSA-N 199.253 2.243 0 40 AEAB FC1(F)[C@@](F)(Cl)[C@]1(F)Cl 118233207 WORCSMLDSVYWTB-JCYAYHJZSA-N 182.931 2.445 0 40 AEAB Cc1cc(C)n(C23CC(C2)C3)n1 634624755 PUIGGEGBQJYLNJ-UHFFFAOYSA-N 162.236 2.009 0 40 AEAB CCOC(=O)c1cc(F)cc(O)c1C 1083804960 KLZNBADQJXOAHB-UHFFFAOYSA-N 198.193 2.016 0 40 AEAB Fc1cccc(CO[C@@H]2CCOC2)c1 1848565287 ORGWUCCQMGJBLB-LLVKDONJSA-N 196.221 2.131 0 40 AEAB CCCCCC[C@@](C)(O)[C@H](C)O 1633873 GKLCZRSFBPYKEZ-VHSXEESVSA-N 174.284 2.089 0 40 AEAB C/C=C/c1cc(OC)c(O)c(OC)c1 1747853 YFHOHYAUMDHSBX-SNAWJCMRSA-N 194.230 2.443 0 40 AEAB endogenous,in-man COc1cc(OC)c(OC)cc1C 2539019 UUJBBNSZJILFNT-UHFFFAOYSA-N 182.219 2.021 0 40 AEAB in-vitro C=Cc1sc(C)nc1C 2569298 MLBCDQHOBLVBQD-UHFFFAOYSA-N 139.223 2.403 0 40 AEAB endogenous,in-man CC1=N/C(=C\c2ccccc2)C(=O)O1 4693600 BWQBTJRPSDVWIR-YFHOEESVSA-N 187.198 2.003 0 40 AEAB in-vitro CC(=O)O[C@H]1C[C@@H]2CCCC[C@@H]21 5409946 RBMSNDOXMMVUIK-GUBZILKMSA-N 168.236 2.128 0 40 AEAB Cc1cccc(N[C@@H](C)C(=O)O)c1C 8702714 VEUBQULGFGJNPI-VIFPVBQESA-N 193.246 2.188 0 40 AEAB O=C(O)Sc1nc2ccccc2[nH]1 12410560 OUNVUIGRPIYHMY-UHFFFAOYSA-N 194.215 2.333 0 40 AEAB O=Cc1ccc(-c2cncnc2)s1 20216288 XFJPCSJAWVGWKY-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB CC(C)(C)C(=O)CC(=O)c1ccco1 20375924 KOPOTUDXOMVLIH-UHFFFAOYSA-N 194.230 2.468 0 40 AEAB O=c1cc[nH]c2c(F)c(Cl)ccc12 35731152 GKYMIGFQIZMCLU-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB CNC[C@H](OC)c1cccc(Cl)c1 50482473 KQQPVRLLINQTLZ-JTQLQIEISA-N 199.681 2.247 0 40 AEAB Cc1cccc(Cn2cccc2)n1 51577579 BZPXERHFIAKMSL-UHFFFAOYSA-N 172.231 2.240 0 40 AEAB in-vitro CC(C)[C@@H]1CCC[C@H](N)C1 57218647 LTCDIKCILSGJJD-BDAKNGLRSA-N 141.258 2.160 0 40 AEAB in-vitro CC(C)N1CCO[C@@H]1c1ccccc1 61961189 AAYMWJPAZCZIRE-GFCCVEGCSA-N 191.274 2.426 0 40 AEAB CN[C@@H](C)/C=C/c1ccccc1 70452768 DKRXCBYOPGADPQ-DDXVTDLHSA-N 161.248 2.308 0 40 AEAB CC1(C)Cc2ncccc2[C@@H](N)C1 72207410 YZWAQGJPTHONKG-VIFPVBQESA-N 176.263 2.054 0 40 AEAB CCn1ccc(C(C)C)n1 72209675 YGRLDZCXSKNIRP-UHFFFAOYSA-N 138.214 2.026 0 40 AEAB c1cc(C2=NCCCC2)ccn1 72221381 RFPDEYALGRDNEX-UHFFFAOYSA-N 160.220 2.055 0 40 AEAB CC1(C)CCc2cc(N)ccc2O1 75567570 ALGAZPMCTIRYFW-UHFFFAOYSA-N 177.247 2.372 0 40 AEAB in-vitro CC1(C)CNc2ccc(O)cc21 83428708 IETFGBPKDGQBQE-UHFFFAOYSA-N 163.220 2.095 0 40 AEAB Oc1cc2ccccc2nc1F 114052296 XJLRROGTQOJUJL-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB Nc1ncc(-c2ccccc2F)o1 199791700 CAOKEKWUQRGCNL-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB CCc1cccc2c(O)noc12 521400195 FNMASSTZJPGXEF-UHFFFAOYSA-N 163.176 2.096 0 40 AEAB COC(=O)CC[C@]1(C)CCCCC1=O 391228 XGGLSYONGRFBDO-NSHDSACASA-N 198.262 2.089 0 40 AEAB C[C@H]1[C@H](c2ccccc2)OC(=N)N1C 4777927 AINPTMZQNYUGDW-WCBMZHEXSA-N 190.246 2.013 0 40 AEAB c1ccc(CN[C@H]2CCSC2)cc1 6784968 XDXHUSNUZZWGAJ-NSHDSACASA-N 193.315 2.282 0 40 AEAB COCCN1CC[C@@H]2CCCC[C@@H]2C1 40013579 ONJXZURCAZCUNG-NWDGAFQWSA-N 197.322 2.145 0 40 AEAB Cc1cccc(C(C)(C)N)c1C 41167821 FQFSNSYLKFDZBV-UHFFFAOYSA-N 163.264 2.497 0 40 AEAB CCc1ccc([C@@H]2C[C@@H]2CN)cc1 41199254 ZFTAIGQLZUTXHM-NEPJUHHUSA-N 175.275 2.311 0 40 AEAB C[C@@H]1CNC[C@@H](c2ccccc2)C1 82868722 LWWZHBFSFLPGPG-JQWIXIFHSA-N 175.275 2.400 0 40 AEAB CC1=Nc2ccccc2NC(=O)C1 100117751 AFHSLLLKMSITIA-UHFFFAOYSA-N 174.203 2.121 0 40 AEAB F[C@@H]1CN[C@@H](c2ccccc2)C1 107261355 KPWYKXCVQYRLER-VHSXEESVSA-N 165.211 2.059 0 40 AEAB CNCC1C[C@H]2CC[C@H](C1)C2 217695440 UGXKZVCLOJMIDQ-IUCAKERBSA-N 153.269 2.032 0 40 AEAB CCN1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223711570 WIOQZWZXRPTPGU-IUCAKERBSA-N 178.279 2.342 0 40 AEAB CCC[C@@H](C)CC(=O)OCC 2578872 QQEFHYCDPYOFIH-MRVPVSSYSA-N 158.241 2.376 0 40 AEAB N=Cc1cc(Cl)ccc1O 4550397 QPSBONMVNZJUMM-UHFFFAOYSA-N 155.584 2.043 0 40 AEAB CC[C@H](C)n1ccc(C=O)c1 20154837 OZNSXTSOKGIDBG-QMMMGPOBSA-N 151.209 2.272 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1c(F)cccc1F 20594600 FVXQQOGSRMRBLM-PRJMDXOYSA-N 197.228 2.416 0 40 AEAB CN(C1CCCCC1)[C@@H]1CCCNC1 37246775 KYVIWCAXQJCYPZ-GFCCVEGCSA-N 196.338 2.003 0 40 AEAB CCC[C@H](N)c1ccc(C)o1 43609994 XMVBGEGWNYBRJC-QMMMGPOBSA-N 153.225 2.388 0 40 AEAB C[C@@]1(C(=O)O)CCc2ccccc2C1 71790771 NZWGWZMCDWLRON-GFCCVEGCSA-N 190.242 2.266 0 40 AEAB in-vitro Cc1cc(NC(C)(C)C)ncc1C=O 72223959 BEYCXAPXOZDUEE-UHFFFAOYSA-N 192.262 2.413 0 40 AEAB CNc1nc2ccccc2nc1Cl 73733757 RZPOSNKWKXQPPY-UHFFFAOYSA-N 193.637 2.325 0 40 AEAB CCOc1cc(S)ccc1OC 81113382 XIWHADAANUXPAP-UHFFFAOYSA-N 184.260 2.383 0 40 AEAB Nc1cc2ccc(Cl)cc2cn1 91692369 BNICXCCUFXPCBF-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB O[C@H]1CCCc2c(Cl)ccnc21 95635289 OYDHRDQQGNQCPY-QMMMGPOBSA-N 183.638 2.105 0 40 AEAB in-vitro C[C@]12C(=O)C[C@@H]3C[C@H]1C[C@]32C 104100442 FHHIHJMGXTYPGG-AKEJEFCPSA-N 150.221 2.012 0 40 AEAB Clc1nsc(C2CC2)n1 230112477 CLQSSOBUMSYNMS-UHFFFAOYSA-N 160.629 2.069 0 40 AEAB CCOC(OCC)C12CC(C1)C2 584906113 BOLCOFXMWBEJGI-UHFFFAOYSA-N 170.252 2.186 0 40 AEAB Cc1csc2c(S)ncnc12 82907 MGFOESNBBRBCNM-UHFFFAOYSA-N 182.273 2.288 0 40 AEAB CCc1ccc([C@H](C)O)cc1 12506393 HZFBZEOPUXCNHK-QMMMGPOBSA-N 150.221 2.302 0 40 AEAB CC(C)C[C@H](N)CC(F)(F)F 17408055 IIHCZSXJUOMOPJ-LURJTMIESA-N 169.190 2.312 0 40 AEAB CC[C@H](O)c1ccc(OC)c(C)c1 32007441 ROQZGGYRWBWLPP-JTQLQIEISA-N 180.247 2.447 0 40 AEAB CC[C@@H](N)C1CCCCC1 34354946 UJAHMMDIDKVNLK-SECBINFHSA-N 141.258 2.304 0 40 AEAB in-vitro CC(=O)CCc1nc2ccccc2[nH]1 34800256 BPMKLYRTTZXHON-UHFFFAOYSA-N 188.230 2.085 0 40 AEAB CN[C@@H]1CCCCC[C@H]1OC(C)C 49894768 GGNYZPQYMFANGA-GHMZBOCLSA-N 185.311 2.332 0 40 AEAB NC[C@@H]1C[C@H]1c1ccc(F)c(F)c1 54561726 TYTVBWPXIREWOF-YUMQZZPRSA-N 183.201 2.027 0 40 AEAB Cc1cccc([C@@H]2C[C@@H]2CO)c1 70453130 BVBZFGOPWRCASY-MNOVXSKESA-N 162.232 2.091 0 40 AEAB CCO[C@H]1C[C@H](NC)C12CCCCC2 71372496 NXIYSFLIKCOGGU-QWRGUYRKSA-N 197.322 2.334 0 40 AEAB in-vitro CN1CCC[C@H](Nc2ccccc2)C1 72227023 DFDJXJLXXVYPKN-LBPRGKRZSA-N 190.290 2.193 0 40 AEAB Cc1cc(Br)cc(F)n1 82046641 CUVNQRYXKKVGDQ-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB Cc1cccc(C2(N)CC(F)C2)c1 96509190 YSEDFGFULDVRRD-UHFFFAOYSA-N 179.238 2.281 0 40 AEAB O=C1C[C@@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 100123421 BYLLPDFBHUIPKF-UYXSQOIJSA-N 150.221 2.012 0 40 AEAB COC(=O)[C@H]1[C@H]2CC/C=C/CC[C@H]21 102204565 FAFSGOKBSYIHAD-VWUQCBLASA-N 180.247 2.152 0 40 AEAB C[C@@H]1c2ccccc2CC[C@@H]1N 141313223 SQBPDFBRNAMLBA-KCJUWKMLSA-N 161.248 2.064 0 40 AEAB O=C1C[C@H](C(F)F)Cc2occc21 217645542 KSQRHLSWJXFNTF-YFKPBYRVSA-N 186.157 2.290 0 40 AEAB CCC[C@@H]1C[C@H](O)CN1CCC(C)C 217877089 DUYKEAXWIXGAIN-NEPJUHHUSA-N 199.338 2.268 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1cccc(F)c1 248376324 CGKNOLNKJQLLMN-XROYCOCOSA-N 180.222 2.310 0 40 AEAB c1ccc(-c2ccnnc2)cc1 331228 VYPDRJDYVPYUJY-UHFFFAOYSA-N 156.188 2.144 0 40 AEAB in-vitro OC/C=C/c1ccc(Cl)cc1 1617524 HFMHVOCTLZMPRY-OWOJBTEDSA-N 168.623 2.346 0 40 AEAB CC(C)(C)SCCCCO 1707886 DUCLEUNUNOIYKM-UHFFFAOYSA-N 162.298 2.291 0 40 AEAB CC(C)CNC[C@@H]1CCOC(C)(C)C1 2109093 PDIAUMAGVLKNQE-LLVKDONJSA-N 199.338 2.437 0 40 AEAB biogenic CC(C)(C)C1CCN(N=O)CC1 5351773 XVZWACWGVWVKEW-UHFFFAOYSA-N 170.256 2.426 0 40 AEAB in-vitro CC/C=C/C[C@@H]1CCCC(=O)O1 5761926 XPPALVZZCMPTIV-CDAZIORVSA-N 168.236 2.438 0 40 AEAB endogenous,in-man O=[N+]([O-])/C=C\c1c[nH]c2ccccc12 17354014 IPASVEYYTNTJTM-WAYWQWQTSA-N 188.186 2.415 0 40 AEAB CC(C)Oc1ccccc1[C@@H](C)N 22176056 OFGMBEPFKXAJKV-SECBINFHSA-N 179.263 2.494 0 40 AEAB in-vitro Cc1nnc(-c2ccc(F)cc2)o1 34434278 FZCVCPONBZDTKF-UHFFFAOYSA-N 178.166 2.184 0 40 AEAB CCCc1onc(C(C)C)c1C(=O)O 39315212 AZQUTYMFMQMAAL-UHFFFAOYSA-N 197.234 2.449 0 40 AEAB CC(C)[C@H](CN)Cc1ccccc1 41200003 HJKKLLPDJVIPSF-LBPRGKRZSA-N 177.291 2.460 0 40 AEAB in-vitro Cc1nnc(SCC(F)F)s1 69348775 PXCRJFZMRNTJOQ-UHFFFAOYSA-N 196.247 2.204 0 40 AEAB Clc1cccc([C@@H]2CCN2)c1 78678122 UZXPZLUVQZPMRK-VIFPVBQESA-N 167.639 2.374 0 40 AEAB O=C(O)[C@@H](F)C1CCCCCC1 88157326 QNNUKXSQHFFVFH-QMMMGPOBSA-N 174.215 2.380 0 40 AEAB COc1nc2cc(N)c(C)cc2s1 211678545 JDFMZFKFCZCPEN-UHFFFAOYSA-N 194.259 2.196 0 40 AEAB CCCCCC1=C[C@@H](O)[C@@H](O)CC1 221787965 XRHUKZJFVJUFDC-WDEREUQCSA-N 184.279 2.009 0 40 AEAB biogenic,in-vitro C[Si]1(C)CCC[C@H](CN)CC1 584905835 JPXSYNKWAYGQKN-VIFPVBQESA-N 171.360 2.454 0 40 AEAB CC[C@H]1Cc2c(O)ccc(F)c2O1 616567709 WNMPWIQAZOAPIA-LURJTMIESA-N 182.194 2.245 0 40 AEAB COc1ccc2c(c1)CSCC2=O 1564421 IQTWAYJTTUMULY-UHFFFAOYSA-N 194.255 2.125 0 40 AEAB CN(C(=O)C1CC1)c1ccccc1 1715559 CUEFNAZQFDTROB-UHFFFAOYSA-N 175.231 2.059 0 40 AEAB O=CO[C@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23 4538236 JVQVLGLYWWCZPJ-USZNOCQGSA-N 192.258 2.294 0 40 AEAB C[C@H]1C[C@H](C(=O)O)[C@H]2CCC[C@H]12 5211801 ALROYFVGHBWREY-KZVJFYERSA-N 168.236 2.143 0 40 AEAB Cc1c(C=O)n(C)c2ccccc12 8703300 PPFIDVGTLSYRKC-UHFFFAOYSA-N 173.215 2.299 0 40 AEAB in-vitro COc1ccc2c(C)cc(C)nc2n1 11535830 IRKWQEIYQZYEPP-UHFFFAOYSA-N 188.230 2.255 0 40 AEAB in-vitro CC(C)(C)c1ncccc1O 13282444 BRRWAHBFRAJUFB-UHFFFAOYSA-N 151.209 2.085 0 40 AEAB in-vitro Cc1sc(CN)nc1C(C)C 37755178 XYSUDYHMINBQHK-UHFFFAOYSA-N 170.281 2.034 0 40 AEAB O=Cc1ccc(F)c2cc[nH]c12 44184846 AOKVWJLEQVSXMW-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB in-vitro COc1ccccc1[C@@H]1NCCS1 53278361 HJPJOKSJGDFDBQ-SNVBAGLBSA-N 195.287 2.030 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccsc1 54588317 AHJODIBMVKYYTI-RKDXNWHRSA-N 167.277 2.071 0 40 AEAB C[C@H](C1CC1)N(C)C(=O)C1CCCC1 58307768 RDTIJFNEEDBBLU-SECBINFHSA-N 195.306 2.434 0 40 AEAB O=C(O)C1(CC2CCCC2)CC1 71256947 XDQAPOWVUSPNQG-UHFFFAOYSA-N 168.236 2.432 0 40 AEAB c1ccc2nc3[nH]ncc3cc2c1 137640281 ZIZLPQUGUOCJQL-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB CCCCNc1ccn(C(F)F)n1 256052686 OHLQULIQGZBBLB-UHFFFAOYSA-N 189.209 2.490 0 40 AEAB CC1(C)CC2(N)CCC1CC2 575423720 QWNOSBXWAJCDPO-UHFFFAOYSA-N 153.269 2.304 0 40 AEAB C[C@H]1CCN[C@H]1c1cccc(F)c1 3733789 IQQBNOLXXCPPQW-GZMMTYOYSA-N 179.238 2.496 0 40 AEAB in-vitro C1CC[C@H](CC[C@H]2CCCCN2)NC1 5842314 KAFHPDAVGQAJJI-VXGBXAGGSA-N 196.338 2.051 0 40 AEAB COC(=O)Cc1cc(C)ccc1C 8732366 KLDJLOGSHLBSRR-UHFFFAOYSA-N 178.231 2.019 0 40 AEAB C[C@@H]1CC(C)(C)NC2(CCCC2)N1 19320015 JSXFRWBNGSXOKE-SECBINFHSA-N 182.311 2.007 0 40 AEAB Clc1cccc2c1C[C@@H]1O[C@H]21 19796239 FGNKVFCETNRQAB-DTWKUNHWSA-N 166.607 2.336 0 40 AEAB O=C(O)[C@@H](Cc1ccccc1)C1CC1 26750049 VKKCXEZHVZXEJS-NSHDSACASA-N 190.242 2.340 0 40 AEAB COc1cccc(CCC(C)=O)c1 34545818 GKSSPQLFNAMWSE-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB COc1ccc(N)c2ccoc12 39136448 LUFBWCQOVXEFGZ-UHFFFAOYSA-N 163.176 2.024 0 40 AEAB O=C(NC1CC1)OCc1ccccc1 39406748 ANHOWPBVPPIHML-UHFFFAOYSA-N 191.230 2.075 0 40 AEAB Cc1cc(CN)cc(C(F)(F)F)c1 44249925 ZESXWCTWKWVJGM-UHFFFAOYSA-N 189.180 2.473 0 40 AEAB Cc1ccc(F)cc1-c1cc(N)on1 62666367 OPTVIMWYSAZINE-UHFFFAOYSA-N 192.193 2.371 0 40 AEAB O=C1CCCC[C@H]1[C@H]1CCCCCN1 74941802 UIQMKPCYIKPHKY-WDEREUQCSA-N 195.306 2.278 0 40 AEAB in-vitro O=C(O)/C=C/c1ccc2cnccc2c1 82796654 BAGIMTWNLLEVJG-DUXPYHPUSA-N 199.209 2.333 0 40 AEAB Fc1cccc2c1CN=C1CCCN12 100656912 HYLRITBJJQAEOP-UHFFFAOYSA-N 190.221 2.338 0 40 AEAB in-vitro Fc1cccnc1N1C[C@H]2CC[C@H]1C2 335996265 LYTHJGAALDKNDY-IUCAKERBSA-N 192.237 2.209 0 40 AEAB c1cc(C2CNC2)ccc1C1CC1 953070014 WDWDCKHGKKVLOF-UHFFFAOYSA-N 173.259 2.251 0 40 AEAB Nc1ccc2c(c1)nc1ccccn12 1421360 FZUVQKSCAPPZEE-UHFFFAOYSA-N 183.214 2.070 0 40 AEAB CCC(=O)c1ccccc1OC 1599542 LEAJWPFHMHVEKV-UHFFFAOYSA-N 164.204 2.288 0 40 AEAB in-vitro CC(=O)[C@@H]1C[C@@H]1c1ccccc1 1665916 LFKRVDCVJRDOBG-WDEREUQCSA-N 160.216 2.379 0 40 AEAB CCC[C@H](C)NC(=O)c1cccnc1 4666532 DDBANNHSXARQEV-VIFPVBQESA-N 192.262 2.000 0 40 AEAB CC[C@@H](C)C(=O)N1CCCCCC1 5655208 BIGOZQQFGXPTQI-SNVBAGLBSA-N 183.295 2.435 0 40 AEAB CCN(CC)C[C@@H](N)c1ccccc1 19230057 XEIFQVOOARCSSS-GFCCVEGCSA-N 192.306 2.028 0 40 AEAB in-vitro Cc1cccc([C@@H]2C[C@@H]2C(=O)O)c1 20392018 UCXIWZIPSQJEPF-UWVGGRQHSA-N 176.215 2.183 0 40 AEAB C[C@H](N)[C@H]1C[C@@H]1c1c(F)cccc1F 20594601 FVXQQOGSRMRBLM-RNJXMRFFSA-N 197.228 2.416 0 40 AEAB CCOC(CC(F)(F)F)OCC 34275803 OUFWWQGFWAJUMH-UHFFFAOYSA-N 186.173 2.338 0 40 AEAB CC(C)Oc1ccc(F)cc1C=O 37234230 AFTRUTHZFBFNAZ-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB O[C@H]1CCC[C@@H]1Nc1ccccc1F 37689907 AIVZWMLWAYSUHL-QWRGUYRKSA-N 195.237 2.151 0 40 AEAB O=Cc1ccc(C(F)F)o1 45793434 UAGUYIZBWWVNRN-UHFFFAOYSA-N 146.092 2.030 0 40 AEAB O=C1CCCC[C@@H]1[C@@H]1CCCCCN1 74941808 UIQMKPCYIKPHKY-MNOVXSKESA-N 195.306 2.278 0 40 AEAB in-vitro COc1cc(SC)ccc1C=O 75576017 REXVKPKYKSEXRG-UHFFFAOYSA-N 182.244 2.230 0 40 AEAB COc1c(C)cc([C@H](C)O)cc1C 95729028 QIGAMXSVATYUAL-VIFPVBQESA-N 180.247 2.365 0 40 AEAB FC1CCC2(CCNCC2)CC1 165576020 SQIPHSUGQNQQOU-UHFFFAOYSA-N 171.259 2.268 0 40 AEAB Cc1cccc(CO[C@H]2CCOC2)c1 1888859552 PLJOHNXCWWLOPT-LBPRGKRZSA-N 192.258 2.301 0 40 AEAB CC(=O)c1c(C)[nH]c2ccc(O)cc12 237632 VUJJJKGOIKLXIZ-UHFFFAOYSA-N 189.214 2.385 0 40 AEAB in-vitro Cc1cc2nc(C(F)F)cc(C)n2n1 1009260 XTRYFQUOHUVDSA-UHFFFAOYSA-N 197.188 2.284 0 40 AEAB O=C1CC2C[C@@H]3CC1C[C@@H](C2)C3 2471436 GLVBWWGJOCTLBF-LGUIWLBCSA-N 164.248 2.402 0 40 AEAB Cc1cc2ccccc2n1CCCN 4943304 SSIWTLDIAFCSBL-UHFFFAOYSA-N 188.274 2.299 0 40 AEAB in-vitro Cc1ccc(C)c(NCCCCO)c1 5587942 BHHFGJIHBKADKI-UHFFFAOYSA-N 193.290 2.488 0 40 AEAB c1ccc(CNc2ncco2)cc1 8699334 VIEDXCGBECHMDX-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB Cc1ccccc1-c1nc(CN)co1 19722996 IRDMUEIAMPDREX-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1ccc(F)cc1 20392325 HDAPNNIUBGXYGN-BKDNQFJXSA-N 180.222 2.310 0 40 AEAB Cc1ccc(CCCN)cc1C 22006203 WKJJRNLQAUJOFM-UHFFFAOYSA-N 163.264 2.195 0 40 AEAB CC[C@H](N)Cc1ccc(C)cc1 32006240 STYLTFHVTUCTSI-NSHDSACASA-N 163.264 2.275 0 40 AEAB in-vitro C[C@@H](NC(=O)C1CCCC1)C1CC1 39985015 JKSDVGYANMYOFL-MRVPVSSYSA-N 181.279 2.091 0 40 AEAB Clc1ccc2cnoc2c1 59078236 WXVYFIRLSWWDBP-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB O=c1cc(Cl)c2ccc(O)cc2o1 59445766 MOFQRCFWIYGXAM-UHFFFAOYSA-N 196.589 2.152 0 40 AEAB Cc1cc(NC(C)C)ncc1[C@@H](C)O 72223003 GNSDMOYKRSBHTD-SECBINFHSA-N 194.278 2.264 0 40 AEAB C[C@H](N)c1ccc(NC(C)(C)C)nc1 72225835 GWJMLMIWBBZADV-QMMMGPOBSA-N 193.294 2.312 0 40 AEAB Cc1ccc(Cl)nc1F 79007084 HZKKBGCGSJQBKW-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB in-vitro CSc1ccc(C[C@@H](C)O)cc1 96543461 MFNYFADGOQVQPA-MRVPVSSYSA-N 182.288 2.332 0 40 AEAB CC12C[C@H]3C[C@H](C1)CC(N)(C3)C2 100092111 MWMFMCTUGUZSJJ-NKVNRFPTSA-N 165.280 2.304 0 40 AEAB C[C@]12CC[C@H]3[C@@H](C[C@]31C)C2=O 169795864 GKZKZITYBMINAL-BKFJMODKSA-N 150.221 2.012 0 40 AEAB CC(C)(O)[C@H]1CCC[C@H](F)C1 584905817 CYHDTGZPXYZGOK-YUMQZZPRSA-N 160.232 2.286 0 40 AEAB Cc1cc2c(F)cncc2[nH]1 953047444 WWHHZTOQUSAMIB-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCCCc1ccc(NC(=N)N)cc1 1650281 IIRIDIBAVSYTKC-UHFFFAOYSA-N 191.278 2.335 0 40 AEAB Cc1cc(Nc2ccccc2)n(C)n1 3239314 AMGJPFONGLOGAZ-UHFFFAOYSA-N 187.246 2.472 0 40 AEAB Cc1ccc2c(c1)CCCN2N=O 4837487 QMYWMBKZLHGACT-UHFFFAOYSA-N 176.219 2.429 0 40 AEAB C[C@H](CCN)c1ccc(F)cc1 11629505 ICXARZKEXDHBDX-MRVPVSSYSA-N 167.227 2.278 0 40 AEAB CCOc1cccc2c1NCC2 19948050 CCHBYJDUPYUSRY-UHFFFAOYSA-N 163.220 2.053 0 40 AEAB COC(=O)Cc1ccc(C)cc1C 20134223 BZQIERSCQVNLJA-UHFFFAOYSA-N 178.231 2.019 0 40 AEAB Cc1noc(C)c1CN[C@@H](C)C1CC1 35136699 XVXMWFVNNZSFDA-ZETCQYMHSA-N 194.278 2.180 0 40 AEAB O=C(O)[C@H]1CC12CCCCCC2 38415998 FOBZAFPBSOXPSX-MRVPVSSYSA-N 168.236 2.432 0 40 AEAB c1ccc(N[C@@H]2CCCNCC2)cc1 39261695 SWBFERKHHLUJQP-GFCCVEGCSA-N 190.290 2.241 0 40 AEAB CC(C)OC(=O)c1ccc(C=O)cc1 59511088 STNJZGLLOVUVMN-UHFFFAOYSA-N 192.214 2.064 0 40 AEAB Cc1ccnc(-c2cccc(N)c2)n1 68592361 BBFSXYFGHMYGKI-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB O=C(O)C1(c2ccc(F)cc2F)CC1 71507664 BIPHYEZHOSCLEW-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB NCC1(c2ccncc2)CCCCC1 82883702 XYFQMTCMVOQNHU-UHFFFAOYSA-N 190.290 2.242 0 40 AEAB in-vitro COC(=O)c1cc(C)c2cc[nH]c2c1 89204552 LFYFHEUJQWRINP-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB CC(=O)c1cnc(C)c(Cl)c1 95763644 MERJWLDPZYYPCJ-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB CC12C[C@@H]3C[C@@H](C1)CC(C(N)=O)(C3)C2 100091579 SRVYEMCYTRBUNY-CRRMYELQSA-N 193.290 2.078 0 40 AEAB CCOc1nnc(-c2ccccc2)o1 1557701 URPARLOOLNVMCO-UHFFFAOYSA-N 190.202 2.135 0 40 AEAB FC(F)(F)c1ccc(P)cc1 2539879 IQUVKELVRNJFAE-UHFFFAOYSA-N 178.093 2.206 0 40 AEAB Cc1nc2cc(CO)ccc2s1 3223603 BHCZAVCHQMOXAB-UHFFFAOYSA-N 179.244 2.097 0 40 AEAB COc1cc2ccnc(C)c2cc1O 3847237 BNSMVLSGZKADPW-UHFFFAOYSA-N 189.214 2.257 0 40 AEAB CCCCCCSC(=N)N 16638356 XOGJNTLZBFYJGF-UHFFFAOYSA-N 160.286 2.193 0 40 AEAB NCCCc1cccc2ncccc12 19722116 KRQGAFNYRMEWPP-UHFFFAOYSA-N 186.258 2.126 0 40 AEAB COc1ccc([C@H](C)C(=O)O)cc1C 19726366 UUBCUMDLGSGJAY-QMMMGPOBSA-N 194.230 2.192 0 40 AEAB O=C1c2ccccc2-c2ccncc21 32221739 SVRDUQFWQVPUHN-UHFFFAOYSA-N 181.194 2.293 0 40 AEAB COc1ccc2c(c1)C[C@@H](C)N2 34479029 MKZAAOOSZBRZEP-SSDOTTSWSA-N 163.220 2.052 0 40 AEAB in-vitro CCC(=O)Nc1cccc([C@H](C)O)c1 35646412 OPWNZFMLDIGNOL-QMMMGPOBSA-N 193.246 2.088 0 40 AEAB Cc1ccc(C(=O)C(F)(F)F)cn1 62949484 ZQDRQVBGSNDSHR-UHFFFAOYSA-N 189.136 2.135 0 40 AEAB OC[C@@H]1C[C@H]1c1ccc(F)cc1F 64874389 PFEIHLBZJKLYJS-IMTBSYHQSA-N 184.185 2.061 0 40 AEAB Nc1cnccc1-c1cccc(F)c1 74941723 CHINMZLIUFUWAM-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB in-vitro Cc1cc(CO)c2ncccc2c1 82779049 GQMUENYDHFWXKM-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB CCOc1c(CO)ccc(C)c1C 95095216 HWPATBRJEUTTLW-UHFFFAOYSA-N 180.247 2.194 0 40 AEAB COC1(CC(C)C)CCC(N)CC1 95095619 FXOMUYXCPFROKV-UHFFFAOYSA-N 185.311 2.319 0 40 AEAB OCc1cc(O)c2ccccc2c1 96527813 RFNHWJGZIWUVRM-UHFFFAOYSA-N 174.199 2.038 0 40 AEAB CC(=O)CC1=CCCC1 104384309 PTXVCZHNKWSVSJ-UHFFFAOYSA-N 124.183 2.076 0 40 AEAB CCCCOC[C@@H](C)F 196048635 AQSHYTYXIDQRPZ-SSDOTTSWSA-N 134.194 2.161 0 40 AEAB CC[C@H]1CC[C@H]2C[C@@H]2C1=O 218806051 YPJJVHQFKKKUJI-FXQIFTODSA-N 138.210 2.012 0 40 AEAB COC(=O)c1cc(C)n(C2CC2)c1C 223697662 SKSNQFNJLPDCDL-UHFFFAOYSA-N 193.246 2.226 0 40 AEAB C[C@H]1CCc2c(O)ccc(O)c21 1686610 IYHCRXBWKIDLGE-LURJTMIESA-N 164.204 2.148 0 40 AEAB C[C@H](CCN)CC(C)(C)C 1730615 SIABJTQKCPDDKL-MRVPVSSYSA-N 143.274 2.408 0 40 AEAB in-vitro COc1ccc([C@H]2C[C@H](C)CN2)cc1 3704279 FOJLQBWDUYARSL-JOYOIKCWSA-N 191.274 2.366 0 40 AEAB in-vitro Cc1cc(C)c2c(c1C)CC2=O 3847806 OVZUJANOCKWRBN-UHFFFAOYSA-N 160.216 2.351 0 40 AEAB C[C@H]1CCCCN1C(=S)S 4430109 SRLLDMVISOTQFV-LURJTMIESA-N 175.322 2.076 0 40 AEAB in-vitro CC1=CC[C@H]2CCC(=O)[C@@H](O)[C@]2(C)C1 5743061 ZFDVZWPCVGPRIO-MVWJERBFSA-N 194.274 2.073 0 40 AEAB Cc1ccc(C(C)(C)N)cc1C 19673389 VAWYJSXOMSOACH-UHFFFAOYSA-N 163.264 2.497 0 40 AEAB S=c1[nH]cc(-c2ccncc2)[nH]1 29131732 KQGPQDMPQIWCMX-UHFFFAOYSA-N 177.232 2.134 0 40 AEAB CCCOC(=O)c1cccc(F)c1 32148406 MVSSTDMIHOZLPD-UHFFFAOYSA-N 182.194 2.393 0 40 AEAB C=Cc1ccc(Cl)cn1 34580633 ZTUBASSWZGSMFJ-UHFFFAOYSA-N 139.585 2.378 0 40 AEAB NCCCCc1cc(F)ccc1F 36156484 PTWDENTZIXTLMR-UHFFFAOYSA-N 185.217 2.246 0 40 AEAB CC(=O)c1c(C)cc(N)cc1C 39071440 GFVYFAYTYSTBOM-UHFFFAOYSA-N 163.220 2.088 0 40 AEAB CNc1nccc2ccccc12 39119730 BILUZSWZYDFPMN-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1CN 41167670 NIZRNCXPTRPDNO-MWLCHTKSSA-N 161.248 2.057 0 40 AEAB Sc1ccc(-c2ccco2)nn1 61966052 VIGVITNPONEVLD-UHFFFAOYSA-N 178.216 2.025 0 40 AEAB COc1ccc(C[C@H](C)CO)cc1F 82764760 TTWJKCZDQUMIOP-QMMMGPOBSA-N 198.237 2.005 0 40 AEAB in-vitro NC1(c2ccc(F)c(F)c2)CCC1 82875498 BNXIGKIHQBLVMM-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB CC(=O)c1ccc(C)nc1Cl 84232390 SHMWLYUKXRLPJV-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB COC(=O)/C=C(\C)c1ccc(F)cc1 90512596 GNJGRAWNPUCVSX-BQYQJAHWSA-N 194.205 2.402 0 40 AEAB CCCOc1ccc(CO)cc1C 95739734 ODIWGZFZMLYXKU-UHFFFAOYSA-N 180.247 2.276 0 40 AEAB NC1(C2(N)CCCCC2)CCCCC1 113203282 SAZUUDGWWJRKBO-UHFFFAOYSA-N 196.338 2.310 0 40 AEAB Cc1ccc2ccc(C3CNC3)cc2n1 1857794062 GETNXABQSQXBTF-UHFFFAOYSA-N 198.269 2.230 0 40 AEAB Cn1c2ccccc2c(=O)c2ccoc21 900208 FUVCJKNEOUWLPI-UHFFFAOYSA-N 199.209 2.285 0 40 AEAB biogenic,in-vitro COc1cccc2cc([C@H](C)O)oc12 4060889 TWTVUBWIPNITCU-ZETCQYMHSA-N 192.214 2.495 0 40 AEAB CC[C@@H](O)Cc1ccc(OC)cc1 4071924 ARRSWKWGQREELC-SNVBAGLBSA-N 180.247 2.009 0 40 AEAB C[C@H]1CCCCN1c1ccc(C=O)o1 4497986 VEESJKGXTHDKKE-VIFPVBQESA-N 193.246 2.471 0 40 AEAB C/C(=C\c1cccs1)C(=O)O 4798059 MOHSXXGDTJEXNH-AATRIKPKSA-N 168.217 2.236 0 40 AEAB CC(C)CC1(C)OCCCO1 4803816 LSRWILPECJPRQQ-UHFFFAOYSA-N 158.241 2.186 0 40 AEAB CC(C)[C@H]1CC[C@H](C)C[C@H]1NCCO 5051769 UEOWJXFTQUIPJC-QJPTWQEYSA-N 199.338 2.029 0 40 AEAB CCC[C@@H]1OC[C@H](C)[C@H](C)O1 5052119 BVHDQWOKDXHWOK-XHNCKOQMSA-N 158.241 2.184 0 40 AEAB Fc1ccc(C2OCCO2)cc1F 15442952 JDIKHNSLOQHKLX-UHFFFAOYSA-N 186.157 2.010 0 40 AEAB CC[C@@H]1CC[C@@H]2C[C@@H]2C1=O 18910232 YPJJVHQFKKKUJI-PRJMDXOYSA-N 138.210 2.012 0 40 AEAB C[C@H](N)c1cccc(OC(F)F)c1 21949384 KXLKJIXCWFZYIE-LURJTMIESA-N 187.189 2.308 0 40 AEAB in-vitro Cc1ccccc1[C@@H]1C[C@H]1C(=O)O 31829268 JLTWVSDENGCCEJ-VHSXEESVSA-N 176.215 2.183 0 40 AEAB in-vitro CC(C)N(C)c1ccc(N)cc1F 32628459 VZEPGKZUGJQACX-UHFFFAOYSA-N 182.242 2.253 0 40 AEAB in-vitro Cc1nc(C(C)C)c(C(=O)O)s1 34336856 ARAQGFFKOMFFDE-UHFFFAOYSA-N 185.248 2.273 0 40 AEAB Fc1cccc(CCNC2CC2)c1 36947957 KQPGOTLZUPSCQH-UHFFFAOYSA-N 179.238 2.120 0 40 AEAB in-vitro COC(OC)c1ccccc1C 39475593 DRYPLHYCMMUGTN-UHFFFAOYSA-N 166.220 2.286 0 40 AEAB CCOc1cccc2c1CC[C@@H]2N 42405065 VCBRVXFVRIXQFC-JTQLQIEISA-N 177.247 2.031 0 40 AEAB in-vitro Clc1nc(-c2cccnc2)ns1 43220555 GKRUAXQNWYYKBS-UHFFFAOYSA-N 197.650 2.254 0 40 AEAB in-vitro Cc1nc(Cl)cc(C2CC2)n1 44119210 AZIIJHCITVSSLO-UHFFFAOYSA-N 168.627 2.316 0 40 AEAB c1cc2c(s1)CCc1cn[nH]c1-2 63539629 DKVMJCMHPQSNGP-UHFFFAOYSA-N 176.244 2.237 0 40 AEAB CCCOC(=O)c1cccc(Cl)n1 70167532 WTMVKIABKYMVOA-UHFFFAOYSA-N 199.637 2.302 0 40 AEAB Cc1ccn(CCC(F)(F)F)n1 70916684 PAMPPWNSXOQVTK-UHFFFAOYSA-N 178.157 2.144 0 40 AEAB C[C@H](C(=O)O)[C@H](C)C(C)(C)C 75543860 IWQGPFOFKOXBRP-BQBZGAKWSA-N 158.241 2.389 0 40 AEAB CCn1c(=S)[nH]c2cnccc21 83255230 XFIYCQYYUBNAPD-UHFFFAOYSA-N 179.248 2.114 0 40 AEAB in-vitro Oc1ccc(Cl)c(C(F)(F)F)n1 95761986 KYZQVVDYMFKTCD-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB FC(F)c1cc(C(F)(F)F)[nH]n1 98210889 JNZMCMSGSKHZQW-UHFFFAOYSA-N 186.083 2.366 0 40 AEAB Cc1ccccc1N[C@@H]1CCC[C@H]1N 218875265 LXUTZLLZYRKRMS-ZYHUDNBSSA-N 190.290 2.287 0 40 AEAB CC(C)CCc1ccc(CO)[nH]1 226025455 CKKXWTDXUOGJCK-UHFFFAOYSA-N 167.252 2.096 0 40 AEAB Cc1ccc(NCc2ccccn2)nc1 1585271 NXBXVNDNCVYHCF-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB C1=C[C@H](O[C@H]2C=CCC2)CC1 1640950 JHXDCKWLPYBHJY-UWVGGRQHSA-N 150.221 2.440 0 40 AEAB CC/C=C/Cl 2037807 DUDKKPVINWLFBI-ONEGZZNKSA-N 90.553 2.149 0 40 AEAB Cc1ccc2c(c1)COCC2 2389221 DPAZMNCYCPNPMT-UHFFFAOYSA-N 148.205 2.068 0 40 AEAB O=[N+]([O-])/C=C\C=C/c1ccco1 5203276 VVYPXKHTNVZRQI-HTTNGAFWSA-N 165.148 2.083 0 40 AEAB C(=C/c1csnn1)\c1ccccn1 5594478 XPCCDHGTOOWLNP-SNAWJCMRSA-N 189.243 2.104 0 40 AEAB COc1cc(N)c(F)cc1Cl 5998846 ZBUDAHCMQUETEO-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB in-vitro S=c1[nH]nc(C2CC2)n1C1CC1 8554301 POEHKVJDADUKKD-UHFFFAOYSA-N 181.264 2.153 0 40 AEAB in-vitro CC[C@@H](C(=O)O)c1ccc(F)cc1 19726395 KQKOJJNAHZCQRX-SECBINFHSA-N 182.194 2.404 0 40 AEAB in-vitro C[C@@H](O)Cc1ccccc1Cl 32006596 FPTQXZXPSPFFSP-SSDOTTSWSA-N 170.639 2.263 0 40 AEAB O=C(O)c1cc(C2CC2)c(Cl)cn1 74238706 HCFAHZINYABYMW-UHFFFAOYSA-N 197.621 2.311 0 40 AEAB NCC1CCC(C(F)F)CC1 95348239 HUVGGOHJUFALLZ-UHFFFAOYSA-N 163.211 2.017 0 40 AEAB FC(F)=C=C(F)F 111342217 PWWKERINVYVSIE-UHFFFAOYSA-N 112.025 2.146 0 40 AEAB C[C@@H](F)COc1cccc(N)c1 212381347 XMPJXOMJYPRDJV-SSDOTTSWSA-N 169.199 2.006 0 40 AEAB Cc1sc(CN)nc1C1CCC1 257811622 BEXDGCZLHTZMQO-UHFFFAOYSA-N 182.292 2.178 0 40 AEAB FC(F)n1ccc(Br)n1 306331207 PVOMMKOWRZAJQS-UHFFFAOYSA-N 196.982 2.041 0 40 AEAB O=C(CC1CC1)N1C[C@H]2CCC[C@H]2C1 335678648 IGLGJOHSCRWYLM-PHIMTYICSA-N 193.290 2.045 0 40 AEAB Cc1ncnc(OC2CCC2)c1C 585652766 VVZARBNCTQOIJG-UHFFFAOYSA-N 178.235 2.025 0 40 AEAB Fc1ccc(-c2csnn2)c(F)c1 670905656 RKSDYYCQXOZJLP-UHFFFAOYSA-N 198.197 2.483 0 40 AEAB CC(=O)COc1cc(C)cc(C)c1 339327 FOTWPARMSCBQBA-UHFFFAOYSA-N 178.231 2.271 0 40 AEAB FCc1ccccc1 2040771 MBXXQYJBFRRFCK-UHFFFAOYSA-N 110.131 2.156 0 40 AEAB CC(=O)CCc1ccc(F)cc1 9280617 WDALXIHTFDUFIR-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB in-vitro COc1ccc2c(c1)C[C@H](C)CN2 11633185 BQRYQBZCGKQKQA-QMMMGPOBSA-N 177.247 2.299 0 40 AEAB O=C1CCc2c(Cl)cccc2C1 33679988 AWOCGXZKCTYRCP-UHFFFAOYSA-N 180.634 2.398 0 40 AEAB in-vitro O=C1[C@H]2CCC[C@@H]2[C@@H]2CCC[C@@H]12 33758937 VQZFBLSCFTYXLF-FIRGSJFUSA-N 164.248 2.402 0 40 AEAB CCOCCN[C@@H]1CCC[C@@H](C)C1 35358959 BGNNRSIHQVGDQK-GHMZBOCLSA-N 185.311 2.191 0 40 AEAB CNCc1ccccc1-n1cccc1 39203929 GPAPQZCFXIJVQO-UHFFFAOYSA-N 186.258 2.197 0 40 AEAB Cc1ncc(-c2cccc(N)c2)o1 40539392 HECAJWBGKUZXEJ-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB Cc1ccc(F)c2c(N)ccnc12 50844230 WQZBERBCUISMOQ-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1ccsc1 62713910 WWJFDQUTTSXRDD-BWVDBABLSA-N 168.261 2.232 0 40 AEAB Cc1c(F)cccc1[C@H]1C[C@H]1CN 70452856 OCDCOLFENCXMLB-WPRPVWTQSA-N 179.238 2.196 0 40 AEAB CN1CCC[C@H]1c1cccnc1S 72217047 GRSSQCPLESQWIT-VIFPVBQESA-N 194.303 2.137 0 40 AEAB CC[C@@H](N)c1ccc(Cl)nc1C 72225915 DLPSXGSBOVHTKL-MRVPVSSYSA-N 184.670 2.453 0 40 AEAB CC[C@@]1(c2ccccc2)COC(=O)N1 72417691 VXDWPEZDUPCGTM-NSHDSACASA-N 191.230 2.032 0 40 AEAB COc1ccc([C@@H]2CCNC2)c(C)c1 82890130 YFCDTQHQXFWDGA-SNVBAGLBSA-N 191.274 2.081 0 40 AEAB C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)C1 83823149 IHRIEQDKBIYQBC-BWZBUEFSSA-N 156.225 2.143 0 40 AEAB CC12C[C@@H]3C[C@@H](C1)CC(O)(C3)C2 100309250 PJBDPRVLKHVTCY-SAAXCQNUSA-N 166.264 2.338 0 40 AEAB CCOCc1nn(CC)cc1Cl 408715316 IDZQOBUJTRNDQZ-UHFFFAOYSA-N 188.658 2.093 0 40 AEAB Cn1cnc2ccccc2c1=S 1609751 UTEALFWWKJWPMW-UHFFFAOYSA-N 176.244 2.303 0 40 AEAB NC12CCCC(CCC1)C2 3138829 MZKHNNHHGGKELH-UHFFFAOYSA-N 139.242 2.058 0 40 AEAB O=C1CC[C@@H](c2ccc(F)cc2)O1 3861291 RMFNZGXVLAUJHF-VIFPVBQESA-N 180.178 2.204 0 40 AEAB CC(C)[C@H]1Nc2ccccc2NC1=O 19046371 KPOFXHDNGBIGTF-SNVBAGLBSA-N 190.246 2.075 0 40 AEAB Cc1cc(N)cc2cccnc12 22146301 GRMMLOSZXSALCL-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB O=C(C[C@H]1CCCN1)c1ccccc1 34241701 SJHOOUNXLQLKHI-LLVKDONJSA-N 189.258 2.011 0 40 AEAB O=Cc1cccc2ccc(O)cc12 34558614 PYWINMBZRYZEBE-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB in-vitro O=C1CCCc2ccsc21 38540763 JEJQJCKVMQVOHZ-UHFFFAOYSA-N 152.218 2.267 0 40 AEAB in-vitro Nc1c(Cl)ccc(Cl)c1N 45891136 GCGFESBSSZSYHD-UHFFFAOYSA-N 177.034 2.158 0 40 AEAB CCNc1ccc(OC)cc1C 61565873 XTKYUXWEMFXWDH-UHFFFAOYSA-N 165.236 2.435 0 40 AEAB O=C1CC(c2ccc(F)cc2)C1 66347079 AHEDMEVWTIFKFX-UHFFFAOYSA-N 164.179 2.272 0 40 AEAB in-vitro O[C@@H]1C[C@@H]2c3ccccc3[C@H]1[C@H]1C[C@H]21 101046407 RVKLCRLOJBMQHT-LBELIVKGSA-N 186.254 2.268 0 40 AEAB Cc1ccc([S@](C)(=N)=O)c(C)c1 118546778 YKXVPKDSAUPZTD-GFCCVEGCSA-N 183.276 2.339 0 40 AEAB N[C@H]1CCC[C@@H]1Nc1ccc(F)cc1 218681183 KSNUICORYKZWHA-QWRGUYRKSA-N 194.253 2.117 0 40 AEAB CCCCc1cc(O)cc(O)c1C=O 642882640 YADNRJHXFABCIO-UHFFFAOYSA-N 194.230 2.253 0 40 AEAB Cc1ccc2cc(C=O)[nH]c2c1 337615 XOVLTOCIBJOEBK-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB in-vitro O=c1sccc2ccccc12 1596255 CNUDDOHXAPFILY-UHFFFAOYSA-N 162.213 2.262 0 40 AEAB CCN(CC)C[C@H]1CCCCC1=O 2386383 LTBLMYLXXFMMIY-SNVBAGLBSA-N 183.295 2.088 0 40 AEAB CNC[C@H]1[C@@H](C)C=C(C)C[C@H]1C 4614092 PWAQHLVFMIZZFN-AXFHLTTASA-N 167.296 2.444 0 40 AEAB O=C(O)/C=C/C1=CCCCC1 5369236 HTBJZZUJRAWYLX-VOTSOKGWSA-N 152.193 2.128 0 40 AEAB CO[S@](=O)c1ccc(Cl)cc1 15020222 OMGWPAUMPKUGQL-LLVKDONJSA-N 190.651 2.009 0 40 AEAB C[C@H](NC1CC1)c1ccc(O)cc1 22141676 OWSOOZXCTUEZHW-QMMMGPOBSA-N 177.247 2.205 0 40 AEAB in-vitro CC(C)(C)[C@H](N)COc1ccccc1 23071591 FUEWLWKUPXGQKE-LLVKDONJSA-N 193.290 2.439 0 40 AEAB F[C@@H]1CNc2ccccc21 25921430 NPIDTSNNYYOEPH-SSDOTTSWSA-N 137.157 2.123 0 40 AEAB CC(C)[C@H]1OC(=O)OCC1(C)C 34273538 UHKHSJAFYFTMSC-SSDOTTSWSA-N 172.224 2.204 0 40 AEAB COC(=O)c1nc(C(C)C)cs1 40435372 DOIFBIGMINDWHA-UHFFFAOYSA-N 185.248 2.053 0 40 AEAB CC[C@H](N)COCc1ccccc1F 68954274 YHZPGDKPWMMHAT-JTQLQIEISA-N 197.253 2.080 0 40 AEAB C[C@@H]1CCC[C@H]1F 79007015 FVQROIUBZMBKTG-PHDIDXHHSA-N 102.152 2.145 0 40 AEAB CCCCC1([C@@H](C)N)CC1 85400108 ZFYOZBKANWHTBN-MRVPVSSYSA-N 141.258 2.304 0 40 AEAB N[C@@H]1CCC12CCCCC2 95836099 MAQFKOBNRQCKTJ-MRVPVSSYSA-N 139.242 2.058 0 40 AEAB in-vitro CCn1cnc2ccc(Cl)nc21 96311448 AHWZQSJYQFFSRA-UHFFFAOYSA-N 181.626 2.105 0 40 AEAB CCOC(=O)c1csc(C2CC2)n1 96838423 GBKDQEYZOBSGCG-UHFFFAOYSA-N 197.259 2.197 0 40 AEAB Cc1ccc(CCN(C)C)cc1 1604304 QHILORQUPSWOMV-UHFFFAOYSA-N 163.264 2.099 0 40 AEAB CCCCOC(=O)N1CCCCC1 1661112 GLMHJKQHYAVPMZ-UHFFFAOYSA-N 185.267 2.409 0 40 AEAB O=C1N=NC(=O)N1c1ccc(F)cc1 4264618 MDTAFFPODYINGK-UHFFFAOYSA-N 193.137 2.338 0 40 AEAB Oc1cnccc1-c1ccccc1 14982984 SSLNVXAJNXCTNE-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB in-vitro CC[C@@H](CN)c1ccc(OC)cc1 19726099 IWUOBPCTJSFDIH-VIFPVBQESA-N 179.263 2.148 0 40 AEAB COC/C=C/c1ccc(O)c(OC)c1 33832528 SBENKNZHVXGNTP-ONEGZZNKSA-N 194.230 2.060 0 40 AEAB biogenic,in-vitro CC(C)S[C@@H]1CCCC[C@@H]1O 37697395 FWTVWXTZCDQSAU-DTWKUNHWSA-N 174.309 2.432 0 40 AEAB in-vitro C=CC(=O)N[C@H](C)c1cccc(F)c1 40799457 SPDYSZWKVSAZGK-MRVPVSSYSA-N 193.221 2.189 0 40 AEAB CCO[C@H](CNC)c1ccccc1C 50482060 LTPSUIBRYHCLLH-GFCCVEGCSA-N 193.290 2.292 0 40 AEAB Cc1ccc(OC(C)C)cc1C(=O)O 58019612 WGRNULHQEXPHFN-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB in-vitro CCc1ccc(NC(C)=O)s1 72226030 KBEDGNYLBPFISP-UHFFFAOYSA-N 169.249 2.269 0 40 AEAB N[C@H]1CC2(CCC2)Oc2ccccc21 74941814 QFQGXOGAIJYSFK-JTQLQIEISA-N 189.258 2.392 0 40 AEAB in-vitro CCCn1cc(CC)cc1C=O 78404960 UNQRJUSIHFCWLM-UHFFFAOYSA-N 165.236 2.273 0 40 AEAB CCN[C@H](C)c1ccn(CC)c1 78405876 HAGPWBCWGVTGNB-SECBINFHSA-N 166.268 2.179 0 40 AEAB NCC1C[C@@H]2CCCC[C@@H]2C1 82407208 NILWKHSRRBPDAN-PBINXNQUSA-N 153.269 2.162 0 40 AEAB CCc1ccc(N)cc1CC 88189459 JAKHLQNEMUMGKP-UHFFFAOYSA-N 149.237 2.394 0 40 AEAB in-vitro CCCNc1ncc(F)cc1F 157253838 JHGFBBRERJJNOE-UHFFFAOYSA-N 172.178 2.182 0 40 AEAB Fc1ccc(Cl)c2[nH]cnc12 238634836 JYBZFDWGRCAEFT-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CC(N)=C1C=C[C](Cl)C=C1 1560410002 HDTUDOVTVCQMCL-UHFFFAOYSA-N 154.620 2.116 0 40 AEAB CC[C@H](C)SC 2560587 IJRCRFQMYAJPPO-YFKPBYRVSA-N 104.218 2.148 0 40 AEAB CNC(=S)Nc1ccc(C)c(C)c1 4674901 QBWCNZCSQBJQHM-UHFFFAOYSA-N 194.303 2.220 0 40 AEAB CC(C)[C@@H](C)NC(=O)c1ccccc1 5284845 KKBKGTAWGJLBPR-SNVBAGLBSA-N 191.274 2.461 0 40 AEAB CN[C@H](C)Cc1ccccc1C 11596713 IXEBWNOSEOYATJ-SNVBAGLBSA-N 163.264 2.145 0 40 AEAB in-vitro Clc1cccc(O[C@H]2CCNC2)c1 14632169 NDJXJUSKVNUOOH-JTQLQIEISA-N 197.665 2.081 0 40 AEAB CCCc1ccc([C@@H](C)NN)cc1 19268957 QWPIHBXUZJLRMW-SECBINFHSA-N 178.279 2.163 0 40 AEAB Cc1ccsc1-c1cc(N)n[nH]1 19485257 RNKUQSYVOZWMER-UHFFFAOYSA-N 179.248 2.029 0 40 AEAB in-vitro CCN(C(=O)C1CC1)c1ccccc1 32714753 NQNGBFZCZSBSIK-UHFFFAOYSA-N 189.258 2.450 0 40 AEAB C[C@H](C(=O)O)c1ccc(F)c(F)c1 36156486 JVOHBPFLXAVCDU-YFKPBYRVSA-N 186.157 2.153 0 40 AEAB in-vitro CC[C@H](C(=O)O)c1cccc(F)c1 41201953 HXPVKUCKAWQZLV-VIFPVBQESA-N 182.194 2.404 0 40 AEAB C[C@@H]1CC(=O)CCN1c1ccccc1 49709215 IBUBLIMBLWMYEX-SNVBAGLBSA-N 189.258 2.244 0 40 AEAB CC[C@H](C)NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102181502 RAFFKKVCWYQIGG-LNFKQOIKSA-N 195.306 2.337 0 40 AEAB COc1ccc(C)cc1C(=O)S 148611949 KLNJKMIRNHTKFA-UHFFFAOYSA-N 182.244 2.074 0 40 AEAB CCCCn1nccc1COCC 408717355 YTGDKTQDQFWDGV-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB Cc1ccc(O)c(C(C)(C)C)n1 500327 GLANSBWYIOWFBX-UHFFFAOYSA-N 165.236 2.393 0 40 AEAB CC(C)NC(=O)c1cccn1C(C)C 1459120 YMMGTCZHKAYYAA-UHFFFAOYSA-N 194.278 2.207 0 40 AEAB C[C@@H]1C[C@H](c2ccccc2)CN1 1687489 MCFFHJJRTWGOAS-KOLCDFICSA-N 161.248 2.152 0 40 AEAB in-vitro COc1ccc(C2OCCCO2)cc1 1693662 DCZOQZICJJOKQT-UHFFFAOYSA-N 194.230 2.131 0 40 AEAB Cc1ccc(CCCN)c(C)c1 4206803 VSZZXNDMAVSNDT-UHFFFAOYSA-N 163.264 2.195 0 40 AEAB in-vitro C/C=C/C=C\COC(=O)C1CC1 5217994 UBNKZSFNPZMURJ-IAROGAJJSA-N 166.220 2.072 0 40 AEAB COC(=O)[C@@]1(C)C=C(C)CCC1 5497729 RNSUQFJROJTEQL-SNVBAGLBSA-N 168.236 2.296 0 40 AEAB CC(C)CC(=O)NCc1cccs1 5907104 SULKTVNHBSSESA-UHFFFAOYSA-N 197.303 2.410 0 40 AEAB Cc1csc([C@@H](N)C(C)C)n1 11631782 HRPQUPNPOOYPHA-ZETCQYMHSA-N 170.281 2.107 0 40 AEAB Fc1cccc(CNCC2CC2)c1 19884621 OVLUQBCEXNZXPH-UHFFFAOYSA-N 179.238 2.325 0 40 AEAB CCc1c(C)[nH]c(C)c1C=O 22122139 NDRFKOVITAMGFC-UHFFFAOYSA-N 151.209 2.006 0 40 AEAB CC(C)(C)CNCc1ccco1 26511104 DMOBFJDABFTADF-UHFFFAOYSA-N 167.252 2.415 0 40 AEAB Oc1ccc(Cc2ccccn2)cc1 32222574 FYKBHPFNYWJDFQ-UHFFFAOYSA-N 185.226 2.378 0 40 AEAB C/C=C/NC(=O)OC(C)(C)C 34545666 FIZCCQCDGGYKLM-AATRIKPKSA-N 157.213 2.045 0 40 AEAB Cc1cc(=O)c2c(F)ccc(C)c2[nH]1 37412938 WJXKJOXHUZXZEN-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB COC(=O)c1cccc(C(C)C)c1N 37475405 MXPHQIFPXGATRK-UHFFFAOYSA-N 193.246 2.179 0 40 AEAB in-vitro Cc1cc(F)ccc1CCC(=O)O 38529778 RQWSZWRPIFYZPE-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB COc1ccc2c(c1)C[C@@H](C)CC2=O 39343049 HKXQUGVXGVPRCV-MRVPVSSYSA-N 190.242 2.460 0 40 AEAB O[C@H]1CCC[C@H]1Cc1ccccc1 43015244 OWWHRTUEIUFQKM-RYUDHWBXSA-N 176.259 2.390 0 40 AEAB in-vitro Cc1cc(C)cc(OC[C@H](C)O)c1 44211347 FFFHHRCBLIIREV-JTQLQIEISA-N 180.247 2.063 0 40 AEAB Cc1cc2ccccc2nc1CN 62566681 BREJNLQOGBKWDT-UHFFFAOYSA-N 172.231 2.002 0 40 AEAB CN1CCCC[C@@H]1c1ccco1 72221557 UZWITYYAJUVVFO-SECBINFHSA-N 165.236 2.436 0 40 AEAB CC(C)(C)c1ncccc1C(=O)O 74305338 NOGNUWMSRCWLEN-UHFFFAOYSA-N 179.219 2.077 0 40 AEAB Cc1cc(N[C@@H]2CC=CCC2)ncn1 80120854 OEGCYRLMSYRGJO-SNVBAGLBSA-N 189.262 2.306 0 40 AEAB COc1ccc(C2(N)CCC2)cc1F 82895986 FTUFRAORFUSGLA-UHFFFAOYSA-N 195.237 2.172 0 40 AEAB CC[C@H](C)/C=C/C=C/C(=O)O 85596866 DNUJBTBPCOIYRL-QALPAXIDSA-N 154.209 2.230 0 40 AEAB biogenic,in-vitro CCCn1cccc1C1=NCCC1 225307212 MIJDUUAZMWJQNC-UHFFFAOYSA-N 176.263 2.481 0 40 AEAB CCCCn1cc([C@@H]2CCCN2)cn1 225775329 OXQUSJPFHPOGRY-NSHDSACASA-N 193.294 2.108 0 40 AEAB O=C(c1cnccc1Cl)C1CC1 252500180 SOHZENYVHWWKJC-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB CSC(=O)NC1CCCCC1 406243 UYMBBIQNLCLCII-UHFFFAOYSA-N 173.281 2.392 0 40 AEAB CCN(CC)CC(=O)c1ccccc1 1626871 KOTFYSVFYYKCRA-UHFFFAOYSA-N 191.274 2.211 0 40 AEAB Cc1cc(C)c2nc(NN)sc2c1 2455672 JFQZIXNOBHRGJP-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB c1ccc2[nH]c(-c3ccncn3)nc2c1 5615304 KHZYWMQALSTVDQ-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB NCC[C@H]1CCCCN1C1CCCC1 12343487 LSNNKIICNWTISK-GFCCVEGCSA-N 196.338 2.132 0 40 AEAB O=C1CCC[C@@H]2Nc3ccccc3[C@@H]12 14983942 NHZRIEOWXAIDKA-CMPLNLGQSA-N 187.242 2.317 0 40 AEAB Clc1cccc(CC2CNC2)c1 19385661 HXKPKJNWBSMXEJ-UHFFFAOYSA-N 181.666 2.102 0 40 AEAB CC(C)C[C@H](C)NC[C@@H]1CCCO1 19963517 PPLXOJRVPBQEEU-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB C[C@H]1CCC[C@@H](CC(=O)O)C1 20260017 AEWINPKFTZLDHZ-JGVFFNPUSA-N 156.225 2.287 0 40 AEAB in-vitro NCCc1cc2ccccc2s1 22863554 CXXDPBZCQSWJEZ-UHFFFAOYSA-N 177.272 2.403 0 40 AEAB in-vitro NC(=S)c1ccc(Cl)s1 34462314 MLOPLHLFVKWWEM-UHFFFAOYSA-N 177.681 2.036 0 40 AEAB in-vitro CC(=O)CCc1n[nH]c2ccccc12 35569857 CDLAOGKXZIBTLH-UHFFFAOYSA-N 188.230 2.085 0 40 AEAB in-vitro OCc1ccc2c(c1)CCCC2 38292562 RQXSANDGJWFACE-UHFFFAOYSA-N 162.232 2.058 0 40 AEAB in-vitro Fc1cc(F)c2c(c1)C=CCO2 39941619 DRQKJKGKLYCHHB-UHFFFAOYSA-N 168.142 2.370 0 40 AEAB in-vitro CCNC1(C)CCCCC1 45042477 GJOFAIXOPRVVNI-UHFFFAOYSA-N 141.258 2.319 0 40 AEAB Clc1cccc(C[C@@H]2CCNC2)c1 57937584 VVEHQTPUBNGBGN-JTQLQIEISA-N 195.693 2.492 0 40 AEAB in-vitro O=Cc1cc(O)c2ccccc2c1 71256877 BFAUDJHQXKMZFR-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB CC(C)(C)[C@@H]1CCc2oc(N)nc2C1 72210091 SRQCEGFXIIZCEX-SSDOTTSWSA-N 194.278 2.408 0 40 AEAB c1cc(OC[C@@H]2CCCCO2)ccn1 72312097 BIJDPDKLXCHLOC-NSHDSACASA-N 193.246 2.030 0 40 AEAB in-vitro Cc1ccc2c(c1)S[C@@H](C)C(=O)N2 73647405 LRPLNQQOYGQNHL-ZETCQYMHSA-N 193.271 2.428 0 40 AEAB Fc1cccc(-c2cn[nH]c2)c1 83119789 LKGNDTNLNLHLKU-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB CCCC1(CO)CC(C)C1 96509253 GZLSPBVFANWLJQ-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB Cc1cc(NCCC(C)C)nn1C 256052005 LMLGUCBPWLFHKU-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB CC[C@@H](O)c1ccc(N)cc1Cl 306970936 RLHWGZSGKZXWDG-SECBINFHSA-N 185.654 2.366 0 40 AEAB CC(C)(C)NC(=O)Cc1ccccc1 29532 UYJLDSDYCDMKBI-UHFFFAOYSA-N 191.274 2.144 0 40 AEAB CCCC(C)(C)CC(=O)O 2578821 RXGNLXFTAIDOBZ-UHFFFAOYSA-N 144.214 2.287 0 40 AEAB in-vitro OCC[C@H]1CCCc2ccccc21 4803840 AIHUOSMQBXJRER-LLVKDONJSA-N 176.259 2.489 0 40 AEAB Fc1ccc(CN2CCCC2)cc1 14193448 HRRFDYCXYAHGQN-UHFFFAOYSA-N 179.238 2.422 0 40 AEAB CC1(C)/C(=C\C(=O)O)[C@H]2CC[C@@H]1C2 16954792 XXBXCBIFNWCCMR-GCICIJSESA-N 180.247 2.454 0 40 AEAB Cc1nc2scc[n+]2c(C)c1Cl 28294794 PGGBTTTYRRHIGV-UHFFFAOYSA-N 199.686 2.152 0 40 AEAB CCOc1ccc(O)cc1OCC 34300653 RNNDNIWAVXLNHZ-UHFFFAOYSA-N 182.219 2.190 0 40 AEAB O=C(O)c1cc(F)c2[nH]ccc2c1 35822600 MYXBVKCHUTXDAR-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB CCC[C@H]1CCc2[nH]c(=O)sc2C1 37743353 XWYBQVCMRZXNOH-ZETCQYMHSA-N 197.303 2.341 0 40 AEAB in-vitro CC(=O)c1ccc(C(C)C)nc1 39071452 IIZQIXXDSULFHQ-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB in-vitro Cc1noc([C@@H]2CC=CCC2)n1 61957947 GFMFCDINWMXXSD-MRVPVSSYSA-N 164.208 2.202 0 40 AEAB CCOC(=O)c1nccc(Cl)c1C 72190655 BKXKPCHANVYTJG-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB CCc1cc(Cl)nc(SC)n1 72204512 SZBUHIOXKBYQHF-UHFFFAOYSA-N 188.683 2.414 0 40 AEAB O=CN1CCC[C@@H]1c1cccs1 72221641 USAZUIMKKONAOX-MRVPVSSYSA-N 181.260 2.041 0 40 AEAB O=C(O)c1cc2cc(F)ccc2cn1 74273702 LOTSIKAINFRFHY-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC(C)Oc1csc(C(=O)O)c1 83822792 FYZCRRFBUUIISW-UHFFFAOYSA-N 186.232 2.234 0 40 AEAB CC[C@@H](OC)c1ccc(CN)cc1 85395111 RNPQOZHMOLCZDB-LLVKDONJSA-N 179.263 2.243 0 40 AEAB CCOc1cc(N)cc(OCC)c1 87800492 PJLOISRUGOULHR-UHFFFAOYSA-N 181.235 2.066 0 40 AEAB Cc1cncc2cc(O)ccc12 95628535 SMNGTNDMNRGKMA-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB [C-]#[N+]c1cc(C)sc1N 100034801 QOIHVPXMXOEJMX-UHFFFAOYSA-N 138.195 2.190 0 40 AEAB CC1=Nc2ccccc2C(=O)C1 100294375 BLENHSITVMPXJB-UHFFFAOYSA-N 159.188 2.365 0 40 AEAB Cc1ccnc(C(F)F)c1 203747064 ZXSBUGXXWRSOAX-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB C[C@@H](F)COc1ccccc1N 212381174 SAWQMCBBTNXDAP-SSDOTTSWSA-N 169.199 2.006 0 40 AEAB CC1(C)CC(=O)Nc2cccc(F)c21 225811667 NBGPVNRXLUMXRX-UHFFFAOYSA-N 193.221 2.446 0 40 AEAB CC(C)C[C@H](NN)c1ccccc1 19397341 PQYXBADXXWSEGF-NSHDSACASA-N 178.279 2.237 0 40 AEAB CSc1ccc([C@H](C)O)cc1 20030796 XRCBEPLEVWVPAD-ZETCQYMHSA-N 168.261 2.462 0 40 AEAB CC(C)NC(=O)N1CCCCCCC1 20515244 CPJZLZBCGXAUGH-UHFFFAOYSA-N 198.310 2.371 0 40 AEAB O=C(O)c1ccc2[nH]c(=S)oc2c1 26439873 PCYGQWDOXVVKLM-UHFFFAOYSA-N 195.199 2.189 0 40 AEAB in-vitro Cc1cc(F)cc2c1NCC2 37116742 MPAVNEZXTUUDAG-UHFFFAOYSA-N 151.184 2.102 0 40 AEAB C1=Nc2ccccc2C12CCNCC2 42689563 HYZDJHJGTFYYCK-UHFFFAOYSA-N 186.258 2.024 0 40 AEAB in-vitro O=Cc1cnc(-c2cccs2)o1 71497699 ZCNJCHIVOXADMC-UHFFFAOYSA-N 179.200 2.216 0 40 AEAB CCc1cccc2sc(=O)[nH]c12 73638396 QKJGTNOQLABQQC-UHFFFAOYSA-N 179.244 2.152 0 40 AEAB Clc1cccc(-c2cnon2)c1 88259786 STJAEIOSBVBVLO-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB [C-]#[N+]c1ccccc1F 95698083 VFNJIWJRUXUBDK-UHFFFAOYSA-N 121.114 2.376 0 40 AEAB in-vitro COC(=O)C1=CCCCCC1 95829449 PAOWPFAMGAUOEY-UHFFFAOYSA-N 154.209 2.050 0 40 AEAB in-vitro COCOc1ccc(F)c(F)c1F 96171914 PVEROYGQYIRQFP-UHFFFAOYSA-N 192.136 2.087 0 40 AEAB CC(C)[C@]12CC[C@@](C)(O)[C@@H]1C2 100066094 KXSDPILWMGFJMM-IVZWLZJFSA-N 154.253 2.194 0 40 AEAB in-vitro CC1(C)[C@H]2C[C@H]1CC[C@H]2CN 100162364 SYJBFPCQIJQYNV-YIZRAAEISA-N 153.269 2.017 0 40 AEAB O[C@H]1CC[C@H](C(F)(F)F)CC1 100166696 VJUJYNJEPPWWHS-OLQVQODUSA-N 168.158 2.100 0 40 AEAB CC(C)(C)C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 101678576 BQHMSUVJSDUCDP-OPRDCNLKSA-N 195.306 2.337 0 40 AEAB O=C1[C@H]2C=CC=C[C@H]1[C@H]1C=C[C@@H]2C1 104043098 INLAFCWZCJGTFM-VLEAKVRGSA-N 172.227 2.120 0 40 AEAB CCn1cccc1C1=NCCC1 225306651 LKWNUKIHNONILA-UHFFFAOYSA-N 162.236 2.091 0 40 AEAB Cc1ncccc1OCC1CC1 306239371 QDVUHGVVVPWMTA-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB C[C@H]1C[C@@H](c2ccccc2)CN1 1687486 MCFFHJJRTWGOAS-GXSJLCMTSA-N 161.248 2.152 0 40 AEAB in-vitro CCc1ccc(C)o1 1995224 NBXLPPVOZWYADY-UHFFFAOYSA-N 110.156 2.150 0 40 AEAB endogenous,in-man CC[C@@H](C)NCc1ccco1 2554096 ARIPWNULFVPJQJ-MRVPVSSYSA-N 153.225 2.168 0 40 AEAB Cc1ccc(N)c2c1CC(C)(C)O2 4054395 KVJDAYCNXKJDNZ-UHFFFAOYSA-N 177.247 2.291 0 40 AEAB N=c1[nH]c2ccc3ccccc3c2[nH]1 8665378 PZUJQFOCMARCSE-UHFFFAOYSA-N 183.214 2.129 0 40 AEAB CC(C)(C)[C@@H]1CCOC(=O)CC1 13508126 XFKCBMHHCWKGMQ-QMMMGPOBSA-N 170.252 2.376 0 40 AEAB c1ccc(OCC2CCNCC2)cc1 14631409 BREBKAKBNYXIOP-UHFFFAOYSA-N 191.274 2.065 0 40 AEAB in-vitro CCCNCCc1cccs1 19949379 YZBKMLGLDHXXFH-UHFFFAOYSA-N 169.293 2.290 0 40 AEAB in-vitro CC(C)Cc1ccc(C=O)[nH]1 72324039 AHMZLHXTOPBJGY-UHFFFAOYSA-N 151.209 2.026 0 40 AEAB biogenic CC(C)(C)CC(=O)NOC1CCCC1 74581407 DFXUJFYLVUXQIA-UHFFFAOYSA-N 199.294 2.413 0 40 AEAB COc1c(Cl)ccc(N)c1F 91252319 ICWULCQRXSKPBC-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB CC(=O)c1cc(C)c(N)c(Cl)c1 95934565 ITKZXASARBMDDH-UHFFFAOYSA-N 183.638 2.433 0 40 AEAB c1ccc2c(c1)[C@@H]1C[C@@H]3N=N[C@H]1[C@H]23 100350142 JKPDPNOIHBPTCM-UKKRHICBSA-N 170.215 2.474 0 40 AEAB C[C@@H]1[C@@H]2C[C@@H](C[C@H]1C(=O)O)C2(C)C 104220842 YCJJWXPLEWSYFQ-KDXUFGMBSA-N 182.263 2.389 0 40 AEAB C=C1OC(=O)Nc2ccccc21 144362319 SWGWDJIOJBYECV-UHFFFAOYSA-N 161.160 2.219 0 40 AEAB CC[C@H](N[C@@H]1CCCC[C@H]1O)C(C)C 229585551 JCQFWNVEAAJLPT-QJPTWQEYSA-N 199.338 2.314 0 40 AEAB CCC[C@@H]1CC[C@H]2C[C@H]2C1=O 242687476 UHIUJVJOGYJBSY-HRDYMLBCSA-N 152.237 2.402 0 40 AEAB C[C@@]1(Cc2ccccc2)CCC(=O)O1 162246 KTESBYCRBWWQTH-LBPRGKRZSA-N 190.242 2.325 0 40 AEAB Cc1ccccc1C(=O)N1CCCC1 580994 BYKLMXBCNKNGLB-UHFFFAOYSA-N 189.258 2.231 0 40 AEAB CCC=C(F)F 2525127 CYICOSUAVXTZOD-UHFFFAOYSA-N 92.088 2.177 0 40 AEAB CCOC(=O)CC(CC)CC 34516271 RQPGXPUCYFZPGQ-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB in-vitro CCOc1c(C)cccc1C(=O)O 37729628 AWIXHJGASYRTLR-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB CCc1nc(C)c([C@@H](C)O)s1 44594083 WCQXPDSIATYONZ-ZCFIWIBFSA-N 171.265 2.067 0 40 AEAB in-vitro Nc1c(-c2ccccc2)ncn1C1CC1 47843935 JVKITWIKDJOCPX-UHFFFAOYSA-N 199.257 2.467 0 40 AEAB NC[C@@H]1C[C@@H]1c1ccc(F)cc1F 54561840 BMWZKXDXLODUFV-RCOVLWMOSA-N 183.201 2.027 0 40 AEAB CCO[C@H]1C[C@@H](NC)C12CCCCC2 71372498 NXIYSFLIKCOGGU-MNOVXSKESA-N 197.322 2.334 0 40 AEAB in-vitro CSc1cc(C=O)cs1 75526696 NOIXCSMAOWHQQO-UHFFFAOYSA-N 158.247 2.283 0 40 AEAB COc1ccc2c(c1)C[C@H](C)N[C@H]2C 82785379 WSGQMOPDSPIBDB-IUCAKERBSA-N 191.274 2.290 0 40 AEAB in-vitro Clc1nccn2nc(C3CC3)cc12 95883517 KCLPEUIVWHJFBX-UHFFFAOYSA-N 193.637 2.260 0 40 AEAB in-vitro c1cc2c(cn1)[C@H]1CC[C@H]2C1 100189276 KEOGOWFYJDDASA-YUMQZZPRSA-N 145.205 2.446 0 40 AEAB COc1ccccc1[C@@H]1C[C@H]1[C@H](C)O 108350568 QZIMTWPCOQXIKJ-LSJOCFKGSA-N 192.258 2.180 0 40 AEAB CC1(C)[C@@H]2Cc3nocc3[C@H]1C2 488798 GRGXIBOBMHBUAQ-POYBYMJQSA-N 163.220 2.360 0 40 AEAB Cc1cc2c3ccccc3ncn2n1 1872881 YAUVIWPNPVSOSX-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB CC1=C[C@H](C)[C@H](CO)[C@H](C)C1 5211421 DMXUBGVVJLVCPB-AEJSXWLSSA-N 154.253 2.217 0 40 AEAB CC(C)c1cccc(OCC(=O)O)c1 11863600 WXLGLXXOGLYPMX-UHFFFAOYSA-N 194.230 2.273 0 40 AEAB in-vitro C[C@@H]1OC2(CCCC2)O[C@@H]1C 12410225 VKTMZODNTNRDIQ-OCAPTIKFSA-N 156.225 2.081 0 40 AEAB Cc1cc(C)cc(OCC2(N)CC2)c1 12445741 FPGNDUUSYAVBSW-UHFFFAOYSA-N 191.274 2.174 0 40 AEAB COc1ccccc1CC1(N)CCC1 16719178 XVKMJYVWYYNXEJ-UHFFFAOYSA-N 191.274 2.119 0 40 AEAB NN1Cc2cccc3cccc(c23)C1 19168358 JSKSZCLHCISZEB-UHFFFAOYSA-N 184.242 2.029 0 40 AEAB in-vitro CC(C)[C@H](N)Cc1ccc(F)cc1 32007557 SVBWBZKWTWNCMI-LLVKDONJSA-N 181.254 2.352 0 40 AEAB in-vitro CCC[C@@H](C)NCCN1CCCCC1 42222809 VRIIEMGCKOKJQA-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB CCO[C@H](CNC)c1cccc(F)c1 50482098 ZUKXSNVYGYSOOF-LLVKDONJSA-N 197.253 2.123 0 40 AEAB CCC(/C=C/[N+](=O)[O-])CC 51690640 QHUAJXOHQCDIFK-AATRIKPKSA-N 143.186 2.213 0 40 AEAB FC(F)(Cl)Br 59972240 MEXUFEQDCXZEON-UHFFFAOYSA-N 165.364 2.170 0 40 AEAB in-vitro CCc1ccc(/C=C/CNC)cc1 70452919 XPXSUEFPHDSKAC-SNAWJCMRSA-N 175.275 2.482 0 40 AEAB O=C(O)CCc1csc(C2CC2)n1 71490205 XKEAGAWBKXDSPZ-UHFFFAOYSA-N 197.259 2.038 0 40 AEAB CCOCCNCc1cc(C)oc1C 85396362 YRNBSJGESVVMTD-UHFFFAOYSA-N 197.278 2.023 0 40 AEAB C[C@@H]1CCC[C@H]([C@H](F)C(=O)O)C1 88157240 JJBXTLYMUAZMTR-CSMHCCOUSA-N 174.215 2.235 0 40 AEAB Cc1ccc(C=O)c2ncccc12 95929766 DXISAOONWMBGHF-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CCc1nc(C(C)C)ccc1C(=O)O 95949953 VUIJKDXMDIMTHY-UHFFFAOYSA-N 193.246 2.466 0 40 AEAB in-vitro Cc1ccccc1NC[C@H]1C[C@@H]1CO 96509458 WZFKWTJXZVASFL-GHMZBOCLSA-N 191.274 2.035 0 40 AEAB C[C@@H](Oc1ccccc1N)C1CC1 96526658 DGZNFTQNTCBLAF-MRVPVSSYSA-N 177.247 2.446 0 40 AEAB CC1(C)CCC(=O)[C@H]2C[C@@H]21 106854711 ABUIFBOQTQEYLB-BQBZGAKWSA-N 138.210 2.012 0 40 AEAB CC(C)(C)CC(C)(C)NC(N)=S 162590 NRLIQPPRCLDKDR-UHFFFAOYSA-N 188.340 2.034 0 40 AEAB COc1ccccc1OC(=O)C1CC1 364003 QASISOHPPKHXGA-UHFFFAOYSA-N 192.214 2.011 0 40 AEAB C[C@H](CC(=O)O)Cc1ccccc1 2029284 CJBVVZBGGFKPDA-VIFPVBQESA-N 178.231 2.340 0 40 AEAB C=COCCCCC 2037287 IOSXLUZXMXORMX-UHFFFAOYSA-N 114.188 2.337 0 40 AEAB C[C@]12CC[C@H]3[C@H](C[C@]31C)C2=O 2570455 GKZKZITYBMINAL-AKEJEFCPSA-N 150.221 2.012 0 40 AEAB C[C@@H]1CCCC[C@@H]1NC1=NCCS1 3259307 AFOLMFKYZXWSRG-BDAKNGLRSA-N 198.335 2.258 0 40 AEAB Cc1ncccc1[C@H]1CCCN1C 6389836 VNCAJINVSUVLQL-LLVKDONJSA-N 176.263 2.157 0 40 AEAB in-vitro CC(C)c1ccc(C(=N)N)cc1 14943168 GIJOFUJDYGKZGG-UHFFFAOYSA-N 162.236 2.094 0 40 AEAB in-vitro Cc1ccc(CC2(N)CCC2)cc1 16739383 ALEGKKWEMCJEJP-UHFFFAOYSA-N 175.275 2.419 0 40 AEAB C/C=C\C=C\C=C/C=C\C(=O)O 17355272 XJMGDZBZBKBSLJ-MLZVWNTKSA-N 164.204 2.316 0 40 AEAB CCSc1ccc(CN)cc1 35719958 UBUPKYLDQOUBFF-UHFFFAOYSA-N 167.277 2.257 0 40 AEAB CCOc1ccc(COC)cc1 35940023 QZMZUIGZTVFXKD-UHFFFAOYSA-N 166.220 2.232 0 40 AEAB c1ccc(S[C@@H]2CCNC2)cc1 36142125 IFSIBDBOTGJAFN-SNVBAGLBSA-N 179.288 2.141 0 40 AEAB COc1cc(OC)c(Cl)cc1O 36181601 PVOZANUKDUGIMV-UHFFFAOYSA-N 188.610 2.063 0 40 AEAB O=[N+]([O-])/C=C\c1cccc2[nH]ccc12 36377973 DQVWAEMRCAYLKH-ALCCZGGFSA-N 188.186 2.415 0 40 AEAB CC(C)S[C@H]1CCCC[C@@H]1O 37697396 FWTVWXTZCDQSAU-IUCAKERBSA-N 174.309 2.432 0 40 AEAB in-vitro CCCC(F)(F)F 63148388 LDRPULCXZDDSGE-UHFFFAOYSA-N 112.094 2.349 0 40 AEAB c1ccc2c([C@H]3CCNC3)c[nH]c2c1 70453467 QEHMBCDTVQBATA-VIFPVBQESA-N 186.258 2.245 0 40 AEAB Cc1c(O)ccc2ncccc12 75543981 IFSHOKDALOKFQQ-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB Nc1ccc2onc(Cl)c2c1 75557181 HXSXBNGBEQTREL-UHFFFAOYSA-N 168.583 2.063 0 40 AEAB CCOc1cc(F)cc([C@H](C)O)c1 95739435 HKJQPCYFUHPFTE-ZETCQYMHSA-N 184.210 2.278 0 40 AEAB Cc1sc2nccc(NN)c2c1C 96361349 POIIGWZVCFRAQY-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB O=C1[C@@H]2C=CC=C[C@@H]1[C@@H]1C=CC=C[C@H]21 101137985 ODYPPHQNEWLUFF-WRWGMCAJSA-N 184.238 2.286 0 40 AEAB COc1cc(C)c2c(c1)[C@H](C)C(=O)N2 105902359 XKKDDGZPUYRAOA-ZETCQYMHSA-N 191.230 2.059 0 40 AEAB Oc1c(F)cccc1OC(F)F 238723894 WVBMQNBATULADL-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB CCCCNCc1ccn(CCC)n1 256049616 AQXHCIPHDYIJQQ-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB CC1=CCC2(CC1)COCOC2 492889 OHUZTEHGYISAKN-UHFFFAOYSA-N 168.236 2.107 0 40 AEAB CNc1cccc2ncccc12 1599590 BDLNGDAQWHSFBU-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB in-vitro CCC(=O)[C@@H](C)N(C)c1ccccc1 1761311 WJCUJVZFUOUVTB-SNVBAGLBSA-N 191.274 2.490 0 40 AEAB Cc1ccc([C@@H]2CCCNC2)cc1 2577381 ZZAJVZCDEKJIEC-GFCCVEGCSA-N 175.275 2.462 0 40 AEAB CC(=O)[C@@H]1CCC[C@H]1C 4429775 SIXBTZFYFSHXJI-HTRCEHHLSA-N 126.199 2.012 0 40 AEAB CCCCc1ncc(Cl)[nH]1 20358064 RWWOVHMHAGJPEW-UHFFFAOYSA-N 158.632 2.406 0 40 AEAB in-vitro C[C@H](N)c1nc(C2CCCCC2)no1 21512046 BZZVOBFGQOVPFS-ZETCQYMHSA-N 195.266 2.137 0 40 AEAB in-vitro COc1cc(C)c([C@H](C)O)cc1C 36156390 PVQULWFDRSTWTG-VIFPVBQESA-N 180.247 2.365 0 40 AEAB in-vitro CCCCN1Cc2cccc(N)c2C1 36683453 MZJPCZPYCHIABC-UHFFFAOYSA-N 190.290 2.385 0 40 AEAB in-vitro CCOC(=O)c1ccccc1CC 39255991 XSXVXSCMWUJXOS-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB CC(C)(C)[C@@H](N)c1ccco1 43607039 NWBISWZGDOEFBC-QMMMGPOBSA-N 153.225 2.326 0 40 AEAB in-vitro CCCc1nnc(-c2ccc[nH]2)o1 67172619 PVGYCCVNPLHOGW-UHFFFAOYSA-N 177.207 2.017 0 40 AEAB CCC(=O)N(C)Cc1ccc(C)cc1 70218478 ZHMVCVUSNBVTQL-UHFFFAOYSA-N 191.274 2.363 0 40 AEAB CCC(=O)c1cnc(S)c(C)c1 72222737 ICUKVUXRHUSGRN-UHFFFAOYSA-N 181.260 2.271 0 40 AEAB CC1(C)OCc2ccccc21 96517636 URPOKCTXTOAWMI-UHFFFAOYSA-N 148.205 2.452 0 40 AEAB Cc1c(N)ccc2ncccc12 143077210 IXIYKIIBNXHQAG-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CN[C@@H](C)Cc1c[nH]c2ccccc12 517223 HUWIYJREHSBOEO-VIFPVBQESA-N 188.274 2.318 0 40 AEAB biogenic,in-vitro Cc1cc(CC(=O)O)ccc1Cl 3750846 MZLJGWIKWWKWKV-UHFFFAOYSA-N 184.622 2.276 0 40 AEAB Cc1ccccc1CN(C)N=O 4995729 RRXABZCVYQNCRE-UHFFFAOYSA-N 164.208 2.108 0 40 AEAB Nc1ccc(Cl)c2cccnc12 11535701 TVSJIVLFKNZFBJ-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB C[C@H]1CCCC[C@@H]1NC(=O)C1CC1 12985382 ZJHNMIPNXREJNK-WPRPVWTQSA-N 181.279 2.091 0 40 AEAB COC(=O)[C@H]1CCC=CCCC1 18167124 NVLYMDYWKGWODU-VIFPVBQESA-N 168.236 2.296 0 40 AEAB N[C@H](c1cccs1)C(F)(F)F 19842341 AIMATLPOKDHHTR-RXMQYKEDSA-N 181.182 2.310 0 40 AEAB Cn1ccc(NCc2cccs2)n1 20351599 GPUUFZRPAGKZFM-UHFFFAOYSA-N 193.275 2.094 0 40 AEAB Cc1cc(C)cc([C@@H]2C[C@H]2CO)c1 70453146 NLJXUOBTFUHKBU-RYUDHWBXSA-N 176.259 2.399 0 40 AEAB O=C1CCC[C@@H]2c3ccccc3N[C@@H]12 100491423 CQMLTSHTBPUSJD-BXKDBHETSA-N 187.242 2.317 0 40 AEAB CCCCN1CCN[C@@H]2CCCC[C@H]21 218827396 ITJJXSMXCSWTKU-VXGBXAGGSA-N 196.338 2.003 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1[C@H](C)O 242701927 WSUFSQLWBIDXMO-WCQGTBRESA-N 176.259 2.479 0 40 AEAB Cc1ccc2[nH]cc(CCCN)c2c1 1837472 KFESEJGQXUWYJU-UHFFFAOYSA-N 188.274 2.368 0 40 AEAB biogenic CC[C@@H](C)C(O)[C@H](C)CC 2016603 ZKXITRNXHWEQJU-HTQZYQBOSA-N 144.258 2.440 0 40 AEAB in-vitro C[C@@H]1CCCC[C@H]1NC1=NCCS1 3259304 AFOLMFKYZXWSRG-RKDXNWHRSA-N 198.335 2.258 0 40 AEAB C[C@@H]1CCN[C@H]1c1cccc(F)c1 3733790 IQQBNOLXXCPPQW-LDYMZIIASA-N 179.238 2.496 0 40 AEAB in-vitro O=c1ccccc2c3c([nH]c12)CCCC3 4427129 ABNKWMOZTVYNDG-UHFFFAOYSA-N 199.253 2.407 0 40 AEAB CCOc1ccc(OC)c(C(C)=O)c1 15423302 QEJYZNWEDQKYCA-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB CNCc1cc2cccc(C)c2[nH]1 16941586 RIOMCQNGTRFUPR-UHFFFAOYSA-N 174.247 2.196 0 40 AEAB CCOC(=O)Cc1ccc(C)cc1C 26893472 XEWTWBUIWAKAJL-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB CCCC1CCC(N[C@@H](C)CO)CC1 35602357 UCYUSUYWAGYHIP-UNXYVOJBSA-N 199.338 2.316 0 40 AEAB c1ccc2c(c1)C1CCN2CC1 39565656 RNFRFPSSWGWDKI-UHFFFAOYSA-N 159.232 2.384 0 40 AEAB CC(=O)c1cc(F)c(Cl)cc1N 40441637 KJSGZZDTXGDMJQ-UHFFFAOYSA-N 187.601 2.264 0 40 AEAB CN[C@@H]1CCc2c(F)cc(F)cc21 42405245 NILWEOHGTROECC-SNVBAGLBSA-N 183.201 2.172 0 40 AEAB CCCNc1ncc([C@@H](C)N)cc1C 72222177 FPGGXLDCYQUFGP-SECBINFHSA-N 193.294 2.232 0 40 AEAB c1ccc2c(c1)ncc1c[nH]nc12 78469677 ADEJACPCTOIQLO-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB O[C@@H]1CCCc2c(Cl)ccnc21 95635290 OYDHRDQQGNQCPY-MRVPVSSYSA-N 183.638 2.105 0 40 AEAB in-vitro COC(=O)/C=C\c1ccc(F)c(F)c1 108243254 MZOUEZAMZJVMKH-HYXAFXHYSA-N 198.168 2.151 0 40 AEAB O=C(O)[C@@H]1C[C@H]1Cc1ccc(F)cc1 216172236 ADXGKVJNWMMZSZ-PSASIEDQSA-N 194.205 2.089 0 40 AEAB O=C(O)C1C[C@@H]2CCC[C@H](C1)C2F 225799165 ZOQWICSQFBNQCU-QPIHLSAKSA-N 186.226 2.235 0 40 AEAB CCNCc1ccc(CC(C)C)n1C 226020059 LHNQRVMZYDXGPN-UHFFFAOYSA-N 194.322 2.333 0 40 AEAB O=C(O)c1cccc(C2N=NN=N2)c1 256027823 FADFFQVJLLUQNZ-UHFFFAOYSA-N 190.162 2.216 0 40 AEAB Cc1ccnc(OCC2CC=CC2)n1 585651733 PPDWWCCOBWWKNM-UHFFFAOYSA-N 190.246 2.130 0 40 AEAB CCOc1cnc2c(N)cccc2c1 685937592 LGETVKDVOAMWCI-UHFFFAOYSA-N 188.230 2.216 0 40 AEAB CC[C@@H]1CCCCC[C@@H]1NC(C)=O 28291 UZWCSJWJWIXHTN-MNOVXSKESA-N 183.295 2.481 0 40 AEAB Cc1cccc(NCc2ccncc2)n1 1585274 ATDMGEJONMWIIE-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CCC[N+]1=C[C@@H]2CCC[C@@H](C2)C1 1615090 FWZIFIMYAVNTPT-MNOVXSKESA-N 166.288 2.300 0 40 AEAB CC1=C[C@H]2C(=O)N(C)[C@@H]1c1ccccc12 1705843 FJNKRZASRUTEKU-NEPJUHHUSA-N 199.253 2.243 0 40 AEAB CCCC(=O)CCCCC(=O)O 2378805 NTQPWIWDPJRIPQ-UHFFFAOYSA-N 172.224 2.001 0 40 AEAB CC1=C[C@H]2[C@@H](C[C@@H]1CO)C2(C)C 4024399 LUYUYAZOPRAIRX-KXUCPTDWSA-N 166.264 2.217 0 40 AEAB CC(C)OCc1ccc(C=O)o1 6884101 NTPOCVMAMVGUPZ-UHFFFAOYSA-N 168.192 2.017 0 40 AEAB c1cncc(CNc2cccnc2)c1 15781559 WXKKZVDZGCWAKY-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB Nc1nc2cc(N)c(Cl)cc2s1 20154422 QMHJYOHWBCBXBW-UHFFFAOYSA-N 199.666 2.114 0 40 AEAB CCOC(=N)C1CCCC1 37927995 WECYHPUCTSHISD-UHFFFAOYSA-N 141.214 2.190 0 40 AEAB CC(C)c1ccc(C(=O)O)o1 38888083 MHKJSIZIOZVZMD-UHFFFAOYSA-N 154.165 2.101 0 40 AEAB CC(=O)c1ccc(N)c(C)c1C 39071446 ACPSBMKNIZZLAE-UHFFFAOYSA-N 163.220 2.088 0 40 AEAB Cc1cccc([C@H]2C[C@H]2CN)c1 41167680 PDGGJTWTUULHJG-WDEREUQCSA-N 161.248 2.057 0 40 AEAB O=Cc1c[nH]c2cc(Cl)cnc12 44712910 RIQIOGSWGJYHIP-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro CCC(=O)Nc1c(C)cc(N)cc1C 45888173 YCFSXECFBJTUAD-UHFFFAOYSA-N 192.262 2.234 0 40 AEAB Cc1nc2ccccc2n1CF 66347747 JIOLYHJCHOXTCC-UHFFFAOYSA-N 164.183 2.272 0 40 AEAB Fc1ccc([C@@H]2CNCC23CC3)cc1 409432794 PAQIUWXAOMNLRX-NSHDSACASA-N 191.249 2.293 0 40 AEAB CC(C)(C)N1C[C@H]2CC=C(O)[C@H]2C1 521824916 YNYIXZPHSFSVEH-BDAKNGLRSA-N 181.279 2.179 0 40 AEAB FC(F)c1cnn2ccccc12 575629089 IRZLYTZPFUEKSY-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB CCCCCC[C@@H](NC(C)=O)C(C)=O 1561202 QBKBMQOMSIXZBS-LLVKDONJSA-N 199.294 2.051 0 40 AEAB in-vitro COC(=O)Nc1ccccc1F 6126171 UQXGLXYIKIRYHD-UHFFFAOYSA-N 169.155 2.004 0 40 AEAB CC[C@]12CC[C@H](CC1=O)C2 7074391 VNBUGZMWZGUKGH-VXNVDRBHSA-N 138.210 2.156 0 40 AEAB CCNCc1ccc(C)s1 8227297 ZFRIHWKCLMCOBV-UHFFFAOYSA-N 155.266 2.166 0 40 AEAB O=C(O)[C@H]1C[C@H]1c1ccc(F)cc1F 37380743 RPXLAIOPAHDAFN-YUMQZZPRSA-N 198.168 2.153 0 40 AEAB in-vitro COc1cccc2c1OCC=C2 39215783 RETVOONTWYFZIS-UHFFFAOYSA-N 162.188 2.101 0 40 AEAB O[C@@H](c1ccccn1)c1cccs1 40237782 MYBONUSBLZQUNR-JTQLQIEISA-N 191.255 2.225 0 40 AEAB in-vitro Fc1ccnc(F)c1Br 67802779 IJHSRSSLIIGWOY-UHFFFAOYSA-N 193.978 2.122 0 40 AEAB Cc1nc(NC(C)C)ccc1[C@@H](C)N 72224051 KOIAGIQOCPRVPW-MRVPVSSYSA-N 193.294 2.230 0 40 AEAB CC[C@H]1Oc2c(ccc(F)c2F)C1=O 82759591 QSTJKUOMXYVZLM-SSDOTTSWSA-N 198.168 2.319 0 40 AEAB Cc1sc(C(C)C)nc1C(=O)O 83965398 ZAIMRXRTZQDWSV-UHFFFAOYSA-N 185.248 2.273 0 40 AEAB Cc1cccc2c1NCCC[C@@H]2N 91368666 GXBZHEKHRJPZQE-JTQLQIEISA-N 176.263 2.201 0 40 AEAB CCN[C@@H](C)C(=O)c1ccccc1C 230556094 DGQUHAZEXMTKBQ-JTQLQIEISA-N 191.274 2.176 0 40 AEAB in-vitro CCCNCc1ccnn1[C@@H](C)CC 256050940 HCYMCAYOVNEBQV-JTQLQIEISA-N 195.310 2.354 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)[N@]1C 2032913534 MKCZABZZOZOQTK-FBIMIBRVSA-N 147.221 2.062 0 40 AEAB COC(=O)Nc1cccc(F)c1C 1442080 ZEBGNYAYTXTCSK-UHFFFAOYSA-N 183.182 2.312 0 40 AEAB C[C@H]1[C@@H](c2ccccc2)OCN1C 1582657 POZQVPIDBKNJTK-ONGXEEELSA-N 177.247 2.036 0 40 AEAB CCn1c(=O)cc(C)c2ccccc21 1722600 OGIRIOBIXDFSDN-UHFFFAOYSA-N 187.242 2.330 0 40 AEAB O=C(F)C(C(F)(F)F)C(F)(F)F 5112728 PNIDBKALSVNXJB-UHFFFAOYSA-N 198.037 2.223 0 40 AEAB O=C1CCc2c(ccc3ncccc23)N1 5338211 MHWCYXOWTCAIPJ-UHFFFAOYSA-N 198.225 2.120 0 40 AEAB CC[C@H]1CCCCN1C1CCNCC1 31992562 WKZIMNAVEOJMLB-NSHDSACASA-N 196.338 2.003 0 40 AEAB CC(C)Sc1nnc(C2CC2)n1C 32946915 NYFYGTDOZHWHJN-UHFFFAOYSA-N 197.307 2.193 0 40 AEAB O[C@@H](c1ccccc1F)C1CC1 41168015 GVXZWEHGCLOGAI-SNVBAGLBSA-N 166.195 2.269 0 40 AEAB CCCCN(C)CC[C@@H]1CCCNC1 42783349 TZQQFZLFEALDJU-LBPRGKRZSA-N 198.354 2.108 0 40 AEAB CNC[C@H]1C[C@]1(C)c1ccccc1 54589871 UNCNDSKWLLHCIY-VXGBXAGGSA-N 175.275 2.184 0 40 AEAB CC1(C)C(=O)[C@@H]2CC[C@]1(C)C2 103612116 SUMHFSUOECCUOH-GMSGAONNSA-N 152.237 2.402 0 40 AEAB N[C@H](CF)c1ccc(Cl)cc1 107124686 ZAGNGPPMPCQXBW-MRVPVSSYSA-N 173.618 2.309 0 40 AEAB C[C@H]1CCC[C@@H](CO)C1(C)C 217626076 QYYSLEUISLROLS-IUCAKERBSA-N 156.269 2.441 0 40 AEAB Cc1ccc(N[C@H]2CCC[C@@H]2N)cc1 218875513 CFKISMIEFSOYHX-RYUDHWBXSA-N 190.290 2.287 0 40 AEAB CCC[C@@H](C(=O)O)N1CCCC[C@H]1C 248114804 SAJAZRYEAVPKJA-ZJUUUORDSA-N 199.294 2.114 0 40 AEAB Cc1cccc(N=S(C)(C)=O)c1 521400815 CCPIADWWPCTRRC-UHFFFAOYSA-N 183.276 2.354 0 40 AEAB Cc1ccc(F)cc1N[C@H]1CC[C@@H]1O 585298997 YLQRYPIQQOMWKF-ONGXEEELSA-N 195.237 2.069 0 40 AEAB COc1ccc2c(C)c[nH]c2c1 1869945 LSMGVUHULSBVAW-UHFFFAOYSA-N 161.204 2.485 0 40 AEAB CC[C@H](C)CCC(C)=O 2017374 WYDAUGNQLUXTFB-ZETCQYMHSA-N 128.215 2.402 0 40 AEAB in-vitro O=C(O)CCCCc1ccc(O)cc1 2526459 YSSJQFONKASLKM-UHFFFAOYSA-N 194.230 2.190 0 40 AEAB C[C@@H]1CN(C)[C@H](C)c2cc[nH]c21 4016121 WVTOBSCFCZZSOE-HTQZYQBOSA-N 164.252 2.125 0 40 AEAB C[C@H]1CCN[C@@H](c2cccn2C)CC1 4218644 PBOFPZWAILWPJL-GHMZBOCLSA-N 192.306 2.476 0 40 AEAB in-vitro Cc1cc2c(cc1C)N(C)C(=O)CC2 4777758 AQEIXHPZJLUWDL-UHFFFAOYSA-N 189.258 2.212 0 40 AEAB CC[C@@H](Nc1cccc(F)c1)C(=O)O 8730607 RUNIYXCYBNVQEU-SECBINFHSA-N 197.209 2.101 0 40 AEAB C[C@@H]1c2ccccc2C[C@@H]1C(=O)O 39212713 IHSLASJHLBMFJC-XCBNKYQSSA-N 176.215 2.047 0 40 AEAB NC[C@H]1CCOc2ccc(Cl)cc21 41209210 BCCVHOXUVJYUQA-SSDOTTSWSA-N 197.665 2.165 0 40 AEAB Clc1nc(-c2ccccn2)ns1 44154594 SHEOICYRRJYGQW-UHFFFAOYSA-N 197.650 2.254 0 40 AEAB in-vitro CCc1nc2c(s1)[C@H](O)CCC2 50330894 LNKIPKMIUUOOLW-SSDOTTSWSA-N 183.276 2.075 0 40 AEAB CN[C@@H]1CCCc2ccc(OC)cc21 54742152 BANZPNLDKYYYIN-GFCCVEGCSA-N 191.274 2.292 0 40 AEAB C=Cc1cc(OC)cc(OC)c1 70632684 YYDWZJCCIAMZIH-UHFFFAOYSA-N 164.204 2.347 0 40 AEAB in-vitro CC(C)CCNCCC1CC1 83893416 SKVUKHDFDHBTAE-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB Cc1cnoc1-c1ccc(O)c(F)c1 85393625 JMNAQUFBOJFONT-UHFFFAOYSA-N 193.177 2.495 0 40 AEAB CSc1cc(F)c(C=O)c(F)c1 90413676 XGWSPZGTELVEOJ-UHFFFAOYSA-N 188.198 2.499 0 40 AEAB in-vitro Nc1cc(F)cc(OCC(F)F)c1 130432865 GORTVZHMKFDJPE-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB CCC(=O)c1cccc(F)c1OC 146483742 DGNZZESRUQVBQA-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB C[C@@]12CC[C@@H](C[C@@H]1O)[C@@]2(C)CF 252499925 SJFZVYNLPRTAHB-AXTSPUMRSA-N 172.243 2.143 0 40 AEAB NC(=O)c1ccc2c3c(cccc13)CC2 52219 FUVYWDASNAMECC-UHFFFAOYSA-N 197.237 2.037 0 40 AEAB CCOC(=O)CCCCC(=O)CC 1722888 AWEDPHYBDIDQEC-UHFFFAOYSA-N 186.251 2.089 0 40 AEAB Cc1ccc(-c2cc[nH]n2)s1 9238274 PGGRLSVRPXXWNY-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB Clc1cccc2c1OCCN2 16083049 BMCXOTDTJQCKIU-UHFFFAOYSA-N 169.611 2.144 0 40 AEAB O=C1CCC[C@H](C2CC2)C1 18880445 GJQMLFXHNWCZLS-QMMMGPOBSA-N 138.210 2.156 0 40 AEAB in-vitro c1ccc(NC[C@H]2CCOC2)cc1 19879592 YUNAEHHLGYDTME-SNVBAGLBSA-N 177.247 2.135 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1cccs1 20594431 AQUJTLILNLTROE-FXQIFTODSA-N 167.277 2.199 0 40 AEAB N[C@H]1C[C@@H]1c1c(F)cccc1Cl 32007871 OVXAANIGKVZHMA-XNCJUZBTSA-N 185.629 2.294 0 40 AEAB Cc1ccc(CNC2CC2)cc1F 36947969 IVCVGKHDCRRNLM-UHFFFAOYSA-N 179.238 2.386 0 40 AEAB BrC1(c2ccccn2)CC1 39117305 PBRGCSHYLCMFBH-UHFFFAOYSA-N 198.063 2.466 0 40 AEAB Nc1cn[nH]c1-c1ccccc1Cl 42415040 JRBGTRQXDVUUIX-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB CCCCC1CC2(CNC2)C1 96509241 UXFZGCGSEKENEI-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB C1C[C@@H]2C[C@H]3N=N[C@H]2C[C@H]13 101002894 HUJSXICBJBUABX-SOSBWXJGSA-N 136.198 2.009 0 40 AEAB COc1ccc(N)c(C2CC2)c1 101679378 HOBDWHHOBYXQOL-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB N[C@H](c1cncc(Cl)c1)C1CC1 104669868 AEUNWOSHQXIYBZ-VIFPVBQESA-N 182.654 2.145 0 40 AEAB c1ccc(SCc2cocn2)nc1 952987934 ZSZAAEZFANEQRG-UHFFFAOYSA-N 192.243 2.362 0 40 AEAB COC(=O)c1ccc(C)c(F)c1C 2540364 ACOITQPWFKGOIV-UHFFFAOYSA-N 182.194 2.229 0 40 AEAB CC1(C)CCC(C)(C)C1=O 2564198 BXYUQRQZHXARGL-UHFFFAOYSA-N 140.226 2.402 0 40 AEAB in-vitro Fc1ccc([C@@H]2CCCN2)cc1F 4312813 SZPJRABUCTXGIN-JTQLQIEISA-N 183.201 2.389 0 40 AEAB in-vitro NCC1CCCCCCC1 4829246 GQOIKWAYFXTZOK-UHFFFAOYSA-N 141.258 2.306 0 40 AEAB in-vitro O=[N+]([O-])/C=C/C=C\c1ccco1 17021270 VVYPXKHTNVZRQI-FFYFFONTSA-N 165.148 2.083 0 40 AEAB CCCOc1ccc(OC)cc1C=O 20156221 QQEHWEQBNZFLIO-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB CNCc1cc(-c2cccs2)on1 26547783 BRMLIYZEXOZYGJ-UHFFFAOYSA-N 194.259 2.123 0 40 AEAB Cc1ccc2c(c1)C(=O)[C@@H](C)C2 27650549 MFCLOAFNUWAGGB-QMMMGPOBSA-N 160.216 2.370 0 40 AEAB in-vitro Cc1cccc(N2CCC(=O)C2)c1C 37240008 YHPWQSUIEVPNLI-UHFFFAOYSA-N 189.258 2.083 0 40 AEAB Nc1cc(-n2cccc2)ccc1F 37483995 SIPWVEMZXMMIHP-UHFFFAOYSA-N 176.194 2.199 0 40 AEAB in-vitro CCCn1cccc1CNCC 45205835 SZLRCPQEUGDBFL-UHFFFAOYSA-N 166.268 2.008 0 40 AEAB C[C@@H](N)CCC1CCCC1 48733102 OQJXKOJEDVTBEB-MRVPVSSYSA-N 141.258 2.304 0 40 AEAB in-vitro N[C@@H](CC(F)F)c1ccccc1 54681576 OIMJQEDMHQJITI-QMMMGPOBSA-N 171.190 2.342 0 40 AEAB OCCCc1ccc(F)cc1Cl 60701418 BIEDSQFMYGTWHL-UHFFFAOYSA-N 188.629 2.404 0 40 AEAB CC(C)Cc1ccc(C(=O)O)o1 62702044 ZRJHVTYXKHURFP-UHFFFAOYSA-N 168.192 2.176 0 40 AEAB CN[C@@H]1CCc2c1ccc(F)c2C 70452866 MJGXQZRZJZCZNA-LLVKDONJSA-N 179.238 2.341 0 40 AEAB COC1CCC(C2CCNCC2)CC1 75904780 FKHHTUZSJAHQMN-UHFFFAOYSA-N 197.322 2.191 0 40 AEAB CCCCNCC1CC(C)C1 85393860 UTDKNIKXHKPXLV-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB NCC[C@H]1C[C@H]1c1ccccc1 95093967 YTMZXULWGKVGFM-QWRGUYRKSA-N 161.248 2.139 0 40 AEAB CC(C)[C@H]1CC[C@H](O)CC1 100009724 DKKRDMLKVSKFMJ-DTORHVGOSA-N 142.242 2.194 0 40 AEAB CNc1ccc(S)cc1 104622761 FEIHCAFTYDPAHR-UHFFFAOYSA-N 139.223 2.017 0 40 AEAB Fc1cc(F)c2ncoc2c1 139430526 FGRDQHHMFXMKSA-UHFFFAOYSA-N 155.103 2.106 0 40 AEAB CC[C@H](C)n1cccc1CNC 223689119 VFZWSRJLQJWYCV-VIFPVBQESA-N 166.268 2.179 0 40 AEAB CCCn1c(C)cc(C(=O)OC)c1C 223696050 USOGDEAKTMMUTG-UHFFFAOYSA-N 195.262 2.302 0 40 AEAB CCC[C@H]1C(=O)Oc2c(O)cccc21 228959203 YEUJANCCYQKXJX-MRVPVSSYSA-N 192.214 2.195 0 40 AEAB Cc1ccc(N[C@H]2CC[C@@H]2O)cc1F 585298954 VYKLHDTUWAEXAB-QWRGUYRKSA-N 195.237 2.069 0 40 AEAB Cc1ccccc1C(=O)NC(C)C 385665 QEMAILGKGBKPKQ-UHFFFAOYSA-N 177.247 2.133 0 40 AEAB CCC(=O)N[C@H](C)c1ccccc1 578592 QWPVLMCETGYBKC-SECBINFHSA-N 177.247 2.274 0 40 AEAB Cc1c(C(=O)O)c2ccccc2n1C 1495000 XYRXQPDMBJNYIU-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB in-vitro OCC1CCCCCCC1 1662386 ZHPBLHYKDKSZCQ-UHFFFAOYSA-N 142.242 2.339 0 40 AEAB CCC(=O)CCC(C)C 2034316 CCCIYAQYQZQDIZ-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB CC(C)=CCOC(=O)C(C)C 2384572 YSJHMPXIMIOXGU-UHFFFAOYSA-N 156.225 2.152 0 40 AEAB endogenous,in-man Fc1cc(F)cc([C@@H]2CCCN2)c1 4299175 INAOTHVFVJELEL-JTQLQIEISA-N 183.201 2.389 0 40 AEAB CC(=O)N[C@H]1CC[C@H]2CCCC[C@@H]2C1 5046666 JSLXFGLQRVBWIS-UTUOFQBUSA-N 195.306 2.481 0 40 AEAB CC[C@H](Cc1cccs1)C(=O)O 11976662 KRFLKYJDVNURPF-SSDOTTSWSA-N 184.260 2.401 0 40 AEAB CCCOCCOc1ccccc1N 14629130 KEWRXRQJZFGKEG-UHFFFAOYSA-N 195.262 2.074 0 40 AEAB CCCNCc1ccc(F)c(F)c1 19506540 DSSZZGLFQNWWFY-UHFFFAOYSA-N 185.217 2.464 0 40 AEAB Cc1nc(C(F)(F)F)ccc1C=O 20357548 HHGVNSFXEFHMGQ-UHFFFAOYSA-N 189.136 2.221 0 40 AEAB in-vitro CCc1nc(C)cc(C)c1OC(C)=O 22590037 BHRKRLRYWRZJIZ-UHFFFAOYSA-N 193.246 2.186 0 40 AEAB FCCOc1ccc(S)cc1 34450137 GOTJKVIKGZSSEF-UHFFFAOYSA-N 172.224 2.324 0 40 AEAB CC(C)(C)Nc1cccc(N)c1 36720366 LLGIUNOUQTUAEY-UHFFFAOYSA-N 164.252 2.479 0 40 AEAB C[C@@H](C(=O)O)c1cccc(F)c1 39220624 XHPMSYWCKADLPJ-ZCFIWIBFSA-N 168.167 2.014 0 40 AEAB in-vitro CO[C@@H]1CCC[C@@]2(C)C[C@@H]12 43761692 QZXZUAYLHDQEQQ-YIZRAAEISA-N 140.226 2.212 0 40 AEAB CC[C@H](N)c1cnc(S)cc1C 72223791 RNEJJWYKTVJKCJ-QMMMGPOBSA-N 182.292 2.089 0 40 AEAB Cn1cnc2c(Cl)cccc21 73634268 NJLCPTCZOTWGJP-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB CC(C)C(=O)c1ccc(O)c(F)c1 75854760 QLQNRKFIYKTHPM-UHFFFAOYSA-N 182.194 2.370 0 40 AEAB COc1ccc2c(c1)C[C@@H](C)N[C@@H]2C 82785380 WSGQMOPDSPIBDB-RKDXNWHRSA-N 191.274 2.290 0 40 AEAB in-vitro CC(C)[C@@H](C(=O)O)C1CCC1 84328987 DSXGPENUYCWXMH-MRVPVSSYSA-N 156.225 2.143 0 40 AEAB CCOCC[C@@H](CC)CNCC1CC1 85396303 HKUPHUPYUDSKHU-LLVKDONJSA-N 199.338 2.439 0 40 AEAB O[C@H]1C[C@@H]2CC[C@@]13CCCC[C@@H]23 104338475 FFQZFIRXNJIVAT-XWLWVQCSSA-N 166.264 2.338 0 40 AEAB C[C@@H]1CCc2cc(Cl)nnc2C1 217580887 ATRJOFOHHHBMQP-ZCFIWIBFSA-N 182.654 2.255 0 40 AEAB CCn1cccc1CN1CCCCC1 226033219 MKNRZAMNBFLGNI-UHFFFAOYSA-N 192.306 2.494 0 40 AEAB CCCNc1cnn(CC)c1C 256055013 YUQDFPFKXGNVMP-UHFFFAOYSA-N 167.256 2.033 0 40 AEAB CC(C)[C@@]12CC(=O)[C@H](C)[C@@H]1C2 1694437 USMNOWBWPHYOEA-KHQFGBGNSA-N 152.237 2.258 0 40 AEAB endogenous,in-man Cc1ccc2c(ccn2C)c1 5160956 PZNYKBLADPHGMI-UHFFFAOYSA-N 145.205 2.487 0 40 AEAB CSC1CCCC1 6019689 OTQVGYMGQKHLMY-UHFFFAOYSA-N 116.229 2.292 0 40 AEAB C=Cn1ccc(C)c1C 6320236 QCYQBSQGDYKGGX-UHFFFAOYSA-N 121.183 2.205 0 40 AEAB Cc1ccc2[nH]c(C)c(C(=O)O)c2c1 19724931 QAQTVZCNSIKQOK-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)O 26516245 RTRWVORBUYECTG-VGMNWLOBSA-N 186.251 2.055 0 40 AEAB in-vitro Cc1cccc(/C=C/CO)c1 34477159 BJAMNTQNGZZILX-ZZXKWVIFSA-N 148.205 2.001 0 40 AEAB C[C@H]1Cc2ccc(F)cc2[C@@H]1N 41167926 GPGHAZNTOBSQFP-QUBYGPBYSA-N 165.211 2.018 0 40 AEAB in-vitro CN[C@H]1CCc2ccc(F)cc21 42405191 FYOXGZLDDQGWBP-JTQLQIEISA-N 165.211 2.032 0 40 AEAB C[C@@H]1Oc2ccc(Cl)cc2C1=O 49850986 FPMXLCAGUDHBRV-YFKPBYRVSA-N 182.606 2.304 0 40 AEAB Cc1nc2c(C(=O)O)cccc2s1 82892276 JRVMGTFQDPAPQI-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](CO)C2 101218519 BHBAWDLBEMVNAQ-WCABBAIRSA-N 168.280 2.441 0 40 AEAB Cc1oc2cc(F)ccc2c1CCN 107424313 OBNFOOREXQYBJS-UHFFFAOYSA-N 193.221 2.382 0 40 AEAB COC(=O)c1ccoc1C(C)(C)C 225764015 NAJGWKCUVAOKAX-UHFFFAOYSA-N 182.219 2.364 0 40 AEAB N[C@@H]1C[C@H](F)C[C@H](C(F)(F)F)C1 953073392 FWUXDTMQJXSTRC-JKUQZMGJSA-N 185.164 2.014 0 40 AEAB CC[C@]1(C(=O)OC)OC12CCCCC2 295433 ULRMOKZTYRLEJU-LLVKDONJSA-N 198.262 2.041 0 40 AEAB C=CN1C(=O)OC[C@@H]1c1ccccc1 1631546 SKPGTFFDNHRLGI-SNVBAGLBSA-N 189.214 2.323 0 40 AEAB CC1=CC[C@@H](C(C)(C)O)C1 1709991 VJDAARXGEWNSEJ-MRVPVSSYSA-N 140.226 2.114 0 40 AEAB OCCCCn1ccc2ccccc21 2577982 VHLFUSYZVNXKFT-UHFFFAOYSA-N 189.258 2.414 0 40 AEAB Cc1cc(=O)cc(-c2ccccc2)[nH]1 5479592 ZEXVWTQBKCZIDH-UHFFFAOYSA-N 185.226 2.350 0 40 AEAB C[C@H]1CCCCN1c1ccc(N)cn1 11568740 ZWFDUGBJEATHNP-VIFPVBQESA-N 191.278 2.043 0 40 AEAB NC(=S)[C@@H]1CCCc2ccccc21 12506131 WCOTWXXZVVJKIP-SNVBAGLBSA-N 191.299 2.393 0 40 AEAB in-vitro COC(=O)CSC1CCCCC1 20220542 CFDNLUNXPVSBJN-UHFFFAOYSA-N 188.292 2.225 0 40 AEAB Cc1nn(C2CCCC2)c(C)c1C=O 40538520 KPKIYUUSLBYAGO-UHFFFAOYSA-N 192.262 2.428 0 40 AEAB CC(C)CCC[C@H]1CCNC1 42784184 TWDWKTIDBBLOGB-JTQLQIEISA-N 155.285 2.422 0 40 AEAB CCN[C@H]1CCCCCC[C@H]1OC 44043523 UWGMQUHLDFSERW-WDEREUQCSA-N 185.311 2.334 0 40 AEAB O=Cc1c(F)ccc2cc[nH]c12 45802889 ABERBMIXWNNNEE-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB CCC(C)(C)[C@@H]1CCCN1 54402052 ISCIHFDHYBPWIF-QMMMGPOBSA-N 141.258 2.175 0 40 AEAB in-vitro Cc1cc(Cl)ncc1[C@H]1CCCN1 72217823 SKKVDYIZHRKDFX-SECBINFHSA-N 196.681 2.468 0 40 AEAB O=Cc1nc2cc(Cl)ccc2o1 74301281 NBRBVVODBZTABO-UHFFFAOYSA-N 181.578 2.294 0 40 AEAB Cc1ccc([C@@H]2CCCC2=O)nc1 85400041 GKTDGENTQDRUAJ-VIFPVBQESA-N 175.231 2.227 0 40 AEAB Cc1ccc2cc(N)sc2n1 95803783 HFTSFHFWLWYHRR-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CCn1ccc(COCC(C)C)n1 408715620 XLWOWNQMIDKVBY-UHFFFAOYSA-N 182.267 2.076 0 40 AEAB FCCN(CCF)c1ccccc1 1723547 VTVNWWIMWDBJTE-UHFFFAOYSA-N 185.217 2.432 0 40 AEAB CC(=O)CCCCCCCC(=O)O 2039582 BYFKKNYEIXWOQO-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB Cc1oc(C)c2c1OCCCO2 13610661 XULULPIUFYMZMG-UHFFFAOYSA-N 168.192 2.058 0 40 AEAB COc1cc(C)c2cc[nH]c2c1 14984665 IDDIKXCCZQGDAD-UHFFFAOYSA-N 161.204 2.485 0 40 AEAB CCCOCc1ccccc1CN 32625245 ASLMOIVIRNCRJE-UHFFFAOYSA-N 179.263 2.072 0 40 AEAB in-vitro C[C@@H](CN)c1ccc(F)c(F)c1 37245819 KGRMFVYVHCPFET-LURJTMIESA-N 171.190 2.027 0 40 AEAB in-vitro CC[C@@H](N)c1ccc(S)nc1C 72224834 GWBGTOLWNSDYNJ-MRVPVSSYSA-N 182.292 2.089 0 40 AEAB CC(C)c1noc2ncc(C=O)cc12 82582872 ABTZAKNXUKVDAD-UHFFFAOYSA-N 190.202 2.159 0 40 AEAB CNc1cc(C)cc(F)c1 84426132 VQRVLBJOLAKRQE-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB CC(=O)[C@@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100367453 GAFUMFKPSJECBC-AUTRQRHGSA-N 194.274 2.217 0 40 AEAB CC(C)C(=O)C(C)(C)Br 1648382 PSQRABHKSDZETF-UHFFFAOYSA-N 193.084 2.385 0 40 AEAB CCC[C@@H](C)CC(C)=O 2528332 BIFPSSTVLFHHEI-SSDOTTSWSA-N 128.215 2.402 0 40 AEAB in-vitro C[C@@H](O)c1cc2ccccc2[nH]1 3179025 AYDNGOXYPCMWIS-SSDOTTSWSA-N 161.204 2.221 0 40 AEAB CC(C)(C)n1cccc1C=O 4502925 VFGRWHIUIWPYOR-UHFFFAOYSA-N 151.209 2.056 0 40 AEAB in-vitro C[C@@H](N)COc1ccc(Cl)cc1 4511154 ABUVVMITUVCSDX-SSDOTTSWSA-N 185.654 2.066 0 40 AEAB in-vitro Fc1ccccc1-c1nnc(S)o1 5867614 SHXFULJIZLNGII-UHFFFAOYSA-N 196.206 2.164 0 40 AEAB in-vitro Cc1ccsc1-c1nnc(N)s1 8726833 XJIWZELKTDPRIU-UHFFFAOYSA-N 197.288 2.157 0 40 AEAB in-vitro Nc1cccc(CCc2ccccc2)n1 10339551 YEFODTWJWGCYRV-UHFFFAOYSA-N 198.269 2.449 0 40 AEAB C[C@@H]1C[C@@H]1C(=O)NC1CCCCCC1 12884474 OUBJXQMRUAPSHZ-KOLCDFICSA-N 195.306 2.481 0 40 AEAB Fc1ccccc1[C@H]1CCCNC1 14628980 YOMCWKRMVZBBBD-VIFPVBQESA-N 179.238 2.293 0 40 AEAB COc1ccccc1[C@@H]1CCCN1C 28106622 LGSAUUFTGRAKGB-NSHDSACASA-N 191.274 2.462 0 40 AEAB O=C(O)CC12CCC(CC1)C2 34615733 NINSZYGJYPCNRP-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB Cc1ccc(Cl)c(OC[C@@H]2CO2)c1 36669643 DAGBZRAFMXTXNY-QMMMGPOBSA-N 198.649 2.426 0 40 AEAB in-vitro CC(=O)[C@@H]1CCC1(C)C 71613662 ZSNURTPEYMQGJZ-ZETCQYMHSA-N 126.199 2.012 0 40 AEAB CCCOc1ccc(CO)c(C)c1 83224042 NARXPMINIXEAOF-UHFFFAOYSA-N 180.247 2.276 0 40 AEAB in-vitro CSc1cccc(C[C@@H](C)O)c1 84287325 GZOZQRWBNJSGBM-MRVPVSSYSA-N 182.288 2.332 0 40 AEAB Oc1c(F)ccc2ncccc12 85399513 INVACGVUZBCOTP-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB CCOc1c(Cl)ccc(N)c1F 91252320 FVVBUBBCVRLCSJ-UHFFFAOYSA-N 189.617 2.460 0 40 AEAB c1cc(-n2cccc2)c2[nH]ncc2c1 95215803 MWATWEMWMSKMEW-UHFFFAOYSA-N 183.214 2.354 0 40 AEAB CC(C)[C@]12CC[C@](C)(O)[C@@H]1C2 100066097 KXSDPILWMGFJMM-LPEHRKFASA-N 154.253 2.194 0 40 AEAB endogenous,in-man C1=C[C@H]2C[C@H]1[C@H]1C=C[C@@H]2C1 104952375 BTABMLNUVPIXEM-AATLWQCWSA-N 132.206 2.385 0 40 AEAB C/C(Br)=C\F 144840882 RXAXRWUGDYABTA-NSCUHMNNSA-N 138.967 2.212 0 40 AEAB COCC(C)(C)C(F)(F)F 221374347 IEQBMVDSUIBLLX-UHFFFAOYSA-N 156.147 2.221 0 40 AEAB CC(C)C[C@H](C)N[C@@H]1CCCC[C@H]1O 229585484 XYFRSYHQRYEORU-QJPTWQEYSA-N 199.338 2.314 0 40 AEAB Sc1nnc(Cc2ccsc2)o1 121135 ODOHSFWIZDHFRP-UHFFFAOYSA-N 198.272 2.011 0 40 AEAB C[C@H]1C[C@H](c2ccccc2)CN1 1687488 MCFFHJJRTWGOAS-ONGXEEELSA-N 161.248 2.152 0 40 AEAB in-vitro CCCCC[C@H](O)C[C@H](O)CCC 1696788 IAABKQHJKGRFAU-MNOVXSKESA-N 188.311 2.479 0 40 AEAB biogenic,in-vitro CC[C@]1(c2ccccc2)N=C1N(C)C 1872107 VSNPLPHJIVOORY-GFCCVEGCSA-N 188.274 2.266 0 40 AEAB CC[C@@H](C)CC[C@H](C)O 2003103 FYMBAYNKBWGEIK-SFYZADRCSA-N 130.231 2.194 0 40 AEAB in-vitro CC(C)NC(=O)/C=C/c1cccs1 2708272 RXIMINXAPQFVDB-AATRIKPKSA-N 195.287 2.286 0 40 AEAB CC(=O)c1ccccc1-n1cccn1 19871193 KSXDQTOYVBJSRV-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB in-vitro C[C@H](N)[C@@H]1C[C@@H]1c1ccccc1F 20391989 JURZJMPVFVQRJY-UJNFCWOMSA-N 179.238 2.276 0 40 AEAB C=C(C(=O)OC)c1ccccc1C 34317937 WOYFITDPZZERSY-UHFFFAOYSA-N 176.215 2.181 0 40 AEAB Fc1cc(F)cc(-c2nnco2)c1 40350601 VQZPKWFVPINPNZ-UHFFFAOYSA-N 182.129 2.015 0 40 AEAB C[C@H]1NCCc2cccc(F)c21 68576913 ONTFHMXIFNPJDF-SSDOTTSWSA-N 165.211 2.032 0 40 AEAB in-vitro CNc1noc2cc(C)cc(C)c12 72209028 UWPWWCIDOOIPIN-UHFFFAOYSA-N 176.219 2.486 0 40 AEAB CCC[C@@H](CCOC)CNCC1CC1 85396306 VKDKSWBREZEDGV-NSHDSACASA-N 199.338 2.439 0 40 AEAB CCc1nc(Cl)c2ccncc2n1 95095858 UEHSZNLZXNHJDA-UHFFFAOYSA-N 193.637 2.241 0 40 AEAB Cc1ccn(CC2CC(C)C2)n1 96509225 POBWHXVAKZHIOG-UHFFFAOYSA-N 164.252 2.238 0 40 AEAB C[C@H]1[C@@H](CN)C[C@@H]2C[C@@H]1C2(C)C 100386053 MUOITVAMHSVXLO-JLIMGVALSA-N 167.296 2.263 0 40 AEAB CC1(C)OC(=O)c2ccccc21 40073 YFBZUWUJSCLVST-UHFFFAOYSA-N 162.188 2.092 0 40 AEAB biogenic Cc1noc(-n2cccc2)c1Cl 1394913 DMQIQECQVSOFMO-UHFFFAOYSA-N 182.610 2.427 0 40 AEAB C=Cn1cc[n+](Cc2ccccc2)c1C 1734816 OFPAIDQFKKGNBF-UHFFFAOYSA-N 199.277 2.233 0 40 AEAB CCN[C@@H](CC1CCCCC1)C(=O)O 2042743 ALFYXJLFBFNEHE-JTQLQIEISA-N 199.294 2.020 0 40 AEAB CCn1cc(C(=O)O)c2ccccc21 2523064 TWVUTEBEOYXQDC-UHFFFAOYSA-N 189.214 2.359 0 40 AEAB in-vitro CCC(=O)N[C@H](C)c1cccs1 4550777 BINJBKZVZGLFNS-SSDOTTSWSA-N 183.276 2.335 0 40 AEAB CCCc1ccc(CO)cc1 13527344 TZZUWLNIZBCCGL-UHFFFAOYSA-N 150.221 2.131 0 40 AEAB in-vitro CC(C)[C@@H](CN)c1ccccc1 19726123 VDMAQVANUGNDOM-LLVKDONJSA-N 163.264 2.385 0 40 AEAB in-vitro CCC(=O)SC(C)C 32151627 LDEJXFDTQBEVOR-UHFFFAOYSA-N 132.228 2.065 0 40 AEAB CNC(=O)c1csc2ccccc12 32859700 RUMDDQRBTXCOLN-UHFFFAOYSA-N 191.255 2.261 0 40 AEAB Nc1ccn(CC2CCCCC2)n1 37418731 OICTYTRZSDWUIP-UHFFFAOYSA-N 179.267 2.046 0 40 AEAB C=CC(=O)N(C)[C@H]1CCCC[C@H]1C 37830158 KWBIWTJWHDBCKF-ZJUUUORDSA-N 181.279 2.210 0 40 AEAB O[C@@H](c1ccoc1)c1cccs1 40247674 PLXRVDLFKJSQPX-VIFPVBQESA-N 180.228 2.423 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccc(F)cc1C 54589094 CHCZDPAMGOUJMJ-SKDRFNHKSA-N 193.265 2.457 0 40 AEAB Fc1ccccc1OC[C@H]1CCCO1 70233615 XSFNXWWJWSBZMF-SECBINFHSA-N 196.221 2.384 0 40 AEAB Cc1cccc(-n2cccc2)c1N 74310070 LXIVREQWDCCUOE-UHFFFAOYSA-N 172.231 2.368 0 40 AEAB C[C@H]1C[C@H]1COc1ccccc1N 85391668 CCAJOEYWJTYVPA-IUCAKERBSA-N 177.247 2.304 0 40 AEAB CC(C)C[C@@H]1C[C@@H](OC(C)C)CN1 217856632 DOVIKHWEPMKAFB-GHMZBOCLSA-N 185.311 2.188 0 40 AEAB CC1=Cc2ccccc2[C@@H]1O 3848371 KESWHXSLZBSBCR-SNVBAGLBSA-N 146.189 2.137 0 40 AEAB Cc1cncc(C)c1C 5420334 VCMUWBCBVPWJPS-UHFFFAOYSA-N 121.183 2.007 0 40 AEAB in-vitro CC(C)COC(C)(C)C 5759359 UPOMCDPCTBJJDA-UHFFFAOYSA-N 130.231 2.458 0 40 AEAB in-vitro N[C@H]1CCCC[C@H]1C(F)(F)F 12505616 KHKJUJGNSSJMED-RITPCOANSA-N 167.174 2.066 0 40 AEAB CCC[C@@H](C)[C@H]1CCCN1 20251810 IXCHPPILTWOTIC-RKDXNWHRSA-N 141.258 2.175 0 40 AEAB in-vitro CCc1cccc(Cl)c1N 34173869 YJWWPPMNMFNBHX-UHFFFAOYSA-N 155.628 2.485 0 40 AEAB CN[C@@H](C)c1cccc(C)c1 37184185 FUGUGUMJMRPTNK-VIFPVBQESA-N 149.237 2.275 0 40 AEAB c1cc(CCNC2CCCC2)ccn1 37486116 AICPINQEVAZUPH-UHFFFAOYSA-N 190.290 2.156 0 40 AEAB NC(=S)c1cccc(Cl)c1F 62606376 UNMHFHLICYLWHC-UHFFFAOYSA-N 189.642 2.113 0 40 AEAB NCc1cc(-c2ccco2)cs1 70601150 PACHCOQSIXFEJG-UHFFFAOYSA-N 179.244 2.467 0 40 AEAB C/C(F)=C\C(F)(F)F 71621923 VSPVOSOCAZPIJQ-NSCUHMNNSA-N 128.068 2.422 0 40 AEAB CCOc1cccc(C(C)(C)O)c1 86336372 WFTZMCSWJATOCX-UHFFFAOYSA-N 180.247 2.313 0 40 AEAB Nc1ccc(Cl)cc1OCCF 87774146 QWLDQRQKBXGCOR-UHFFFAOYSA-N 189.617 2.271 0 40 AEAB O=[N+]([O-])/C=C(\S)Nc1ccccc1 96306225 CZSFLGMXVJKNQQ-VURMDHGXSA-N 196.231 2.104 0 40 AEAB C[C@@H]1C[C@@H]1CNCC1CCC1 96528535 LHIFDTUNRJEKBC-PSASIEDQSA-N 153.269 2.032 0 40 AEAB CC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1CC=C[C@H]21 100227291 RGVQNSFGUOIKFF-MJDLHHQISA-N 192.258 2.150 0 40 AEAB O=C(CNc1ccccc1)C1CC1 124068589 LLVUJONAAOKWBI-UHFFFAOYSA-N 175.231 2.078 0 40 AEAB CC(C)C[C@H]1C[C@@H](O)CN1CC(C)C 225627482 NMCDIESYHZPPCS-NWDGAFQWSA-N 199.338 2.124 0 40 AEAB CCN(CC)Cc1csc(C=O)c1 1296259 PZBVFKNKXYLIGX-UHFFFAOYSA-N 197.303 2.402 0 40 AEAB COC(=O)/C=C/c1cc(C)ccc1C 1402577 BOTNWHZTEASVBM-VOTSOKGWSA-N 190.242 2.490 0 40 AEAB CC(C)c1nccnc1Cl 5761535 BMSLPKADYHPKFF-UHFFFAOYSA-N 156.616 2.253 0 40 AEAB in-vitro C[C@@H]1[C@@H](C)C1(Cl)Cl 8100920 KOBPHDGNTMLQKI-QWWZWVQMSA-N 139.025 2.446 0 40 AEAB Cc1occc1Br 12370514 VRMMZSVAKYRZAB-UHFFFAOYSA-N 160.998 2.351 0 40 AEAB in-vitro CC(C)CNCc1ccoc1 35572357 OQWANFYRMJSUSY-UHFFFAOYSA-N 153.225 2.025 0 40 AEAB CNCCc1ccccc1Cl 36154432 DTJKAALGEAHUIV-UHFFFAOYSA-N 169.655 2.102 0 40 AEAB in-vitro Cc1ccc([C@@H](C)C(=O)O)c(C)c1 36156330 LVVAPTNDJWXUDI-SECBINFHSA-N 178.231 2.492 0 40 AEAB Nc1cnc(C2CCCCC2)nc1 36895498 HMKOLGXUHOKSNG-UHFFFAOYSA-N 177.251 2.107 0 40 AEAB COc1cc(N)cc2occc12 72207421 XPWJBTZCKGGVNS-UHFFFAOYSA-N 163.176 2.024 0 40 AEAB CCOc1ncc([C@H](N)CC)cc1C 72222100 YMPKNHWOLCNTKW-SNVBAGLBSA-N 194.278 2.199 0 40 AEAB CC(=O)[C@H]1C[C@@H]2CC(C)(C)[C@@H]1CC2=O 100496131 VQLRIBXOLZWCTH-OPRDCNLKSA-N 194.274 2.217 0 40 AEAB COC(=O)[C@]12CC[C@@](C)(C1)C2(C)C 103708504 OHDQOYATFQAQKB-QWRGUYRKSA-N 182.263 2.376 0 40 AEAB O=Cc1ccc(C2CCOCC2)cc1 107175394 KBWACNUZFFPOKQ-UHFFFAOYSA-N 190.242 2.393 0 40 AEAB Cc1cc2ocnc2cc1F 143580931 JJWZWQSBEJAZTB-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB CC(C)c1ncc2c(c1N)CCC2 2088617657 BLZCPSURHZWDRY-UHFFFAOYSA-N 176.263 2.276 0 40 AEAB O=c1[nH]c2cccc3cccc([nH]1)c32 186912 NKEWBOPVULFSFJ-UHFFFAOYSA-N 184.198 2.009 0 40 AEAB ONc1ccc(Cl)cc1 1659910 VVQDMDRAUXFEND-UHFFFAOYSA-N 143.573 2.141 0 40 AEAB in-vitro Nc1ccc2c(c1)[C@@H](N)c1ccccc1-2 1687545 AKTKXGABFWDIPW-ZDUSSCGKSA-N 196.253 2.297 0 40 AEAB C[C@H]1NC(=S)O[C@H]1c1ccccc1 5227011 KQSZLXCAZDPTNY-VXNVDRBHSA-N 193.271 2.021 0 40 AEAB c1ccc2nc3c(cc2c1)CCN3 11847793 VRUALMKALWZMER-UHFFFAOYSA-N 170.215 2.203 0 40 AEAB in-vitro Cc1ccccc1O[C@@H]1CCCNC1 12359890 YJSMDJHWELLBBO-LLVKDONJSA-N 191.274 2.126 0 40 AEAB in-vitro c1cnc(N2CCCCCCC2)nc1 33014541 OWXXVJAWMVYYIL-UHFFFAOYSA-N 191.278 2.247 0 40 AEAB COc1ccc(SC)cc1C(=O)O 33605115 QTKWJUXASAOROX-UHFFFAOYSA-N 198.243 2.115 0 40 AEAB NCCCc1ccc(Cl)cc1F 82703664 HOMZIWREVIWHRS-UHFFFAOYSA-N 187.645 2.370 0 40 AEAB Fc1ccc2c(c1)N(C1CC1)CCN2 87262018 YUHQDRMEJIINPM-UHFFFAOYSA-N 192.237 2.220 0 40 AEAB in-vitro Cc1ccccc1[C@@H]1C[C@H]1[C@H](C)O 242701926 WSUFSQLWBIDXMO-DLOVCJGASA-N 176.259 2.479 0 40 AEAB FC(F)COc1ncccc1Cl 307645604 ZOEOXFOJTSSLHS-UHFFFAOYSA-N 193.580 2.379 0 40 AEAB CCOC(=O)[C@H]1C[C@@H]1c1ccccc1 330077 SRGUIJLJERBBCM-MNOVXSKESA-N 190.242 2.353 0 40 AEAB COc1cc2ccccc2cc1N 1668633 XTRFUJHTLUJITO-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB Cc1cc[n+](C)c(-c2ccccc2)c1 1726869 PVTWLJYJVPWSAO-UHFFFAOYSA-N 184.262 2.487 0 40 AEAB COc1cccc(C)c1/C=C/C(=O)O 20154487 AMOZCZHXQRZJAR-VOTSOKGWSA-N 192.214 2.101 0 40 AEAB CC(C)C(=O)N1CCCCCCC1 20495774 LLJUCIICGSBSGM-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB CC(C)N1CCc2ccc(N)cc21 32006950 DQAQASOEGBLJCR-UHFFFAOYSA-N 176.263 2.040 0 40 AEAB Cc1cccc(-c2cn[nH]c2)c1 34529376 JAJJSIXCSAVHJG-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB Nc1cnc(-c2ccccc2)s1 44119583 CFLMSQYWGWBIHE-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro Cc1ccc(CCN)cc1Cl 44397804 IKESVKHEFZGTQV-UHFFFAOYSA-N 169.655 2.150 0 40 AEAB CCc1ccc(C[C@@H](C)O)cc1 49962446 UOXBFVIAFAWLFS-SECBINFHSA-N 164.248 2.172 0 40 AEAB C[C@@H](O)c1ccc2c(c1)CC(C)(C)O2 51755790 REZXEBJGUXPZMQ-MRVPVSSYSA-N 192.258 2.453 0 40 AEAB in-vitro CS[C@@H](C)c1ccc(C(=O)O)o1 62702058 NQEDESYRUCKLKW-YFKPBYRVSA-N 186.232 2.402 0 40 AEAB CNCCCc1c(F)cccc1F 70452981 AEYMMNQPPDVNFO-UHFFFAOYSA-N 185.217 2.117 0 40 AEAB Cc1ccc2ccc(F)c(N)c2n1 85399533 OITJONYDZNRJAS-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB CC[C@@H]1C(=O)Oc2ccc(OC)cc21 228958750 KPXDTNGMGMFYOG-QMMMGPOBSA-N 192.214 2.108 0 40 AEAB C[C@H]1C(F)(F)C12C[C@@H]1CC[C@H](C2)N1 669489401 FITAOGUKNBORSS-JSXQXQAOSA-N 187.233 2.172 0 40 AEAB CC(C)(C)N1CO[C@H]2CCCC[C@@H]21 1588851 PNWPPABOZYUERH-UWVGGRQHSA-N 183.295 2.386 0 40 AEAB Cc1cc(C)c2oc(=O)cc(O)c2c1 2573999 HVHIQQVTLCUBKA-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB CC(C)CC[C@H](O)C(C)C 5441133 XZDMJRIWJSNEGC-VIFPVBQESA-N 144.258 2.440 0 40 AEAB C[C@H]1C[C@@H]1C(=O)Nc1ccccc1F 12986638 PTVDUAQCIPTYKM-YUMQZZPRSA-N 193.221 2.420 0 40 AEAB COC(=O)[C@H]1C[C@@H]1c1ccc(C)cc1 34622325 UZLFTBIQJWSGEI-MNOVXSKESA-N 190.242 2.272 0 40 AEAB FC(F)(F)c1cc[nH]c1 35569616 BOMVFZYVIGUOEV-UHFFFAOYSA-N 135.088 2.034 0 40 AEAB Oc1ccc(OCC(F)F)cc1 37756279 OZVSQBFCDYPWNZ-UHFFFAOYSA-N 174.146 2.036 0 40 AEAB O=Cc1ccc(OC(F)F)cc1F 47203345 YYCQRWDSMUIVEY-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB in-vitro Cc1oc(Br)cc1C=O 66345875 HGSFCYAUAKDEDQ-UHFFFAOYSA-N 189.008 2.163 0 40 AEAB Fc1ccc2c(c1)CC[C@@]21CCCN1 66347955 MCQVKKSUGHTDKI-LBPRGKRZSA-N 191.249 2.351 0 40 AEAB CC(C)N1CCCC[C@@H]1c1cc[nH]n1 72356966 CGZAAWZWKCNTBD-LLVKDONJSA-N 193.294 2.345 0 40 AEAB N[C@H](c1ccc(Cl)cn1)C1CC1 82707490 SSHASSTUUGRIFR-VIFPVBQESA-N 182.654 2.145 0 40 AEAB COc1c(F)c(F)nc(F)c1Cl 98210448 XHZYRKNPBZYYDU-UHFFFAOYSA-N 197.543 2.161 0 40 AEAB Clc1ccc2c(c1)[C@@H]1O[C@H]1C2 100113251 FXFBGEDPBBRUFN-IUCAKERBSA-N 166.607 2.336 0 40 AEAB in-vitro Cc1cc2nc(N)sc2nc1Cl 228965582 PJBJMPXREAFNSZ-UHFFFAOYSA-N 199.666 2.235 0 40 AEAB O=C(c1cncc(Cl)c1)C1CC1 252506024 VWPWEACXEFMZHA-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB CC1(C)OC(=O)[C@H]2CCCC[C@@H]21 1725757 UPMLSDVHIQUHDV-YUMQZZPRSA-N 168.236 2.128 0 40 AEAB CC(=O)[C@H](C)Oc1ccccc1F 3134353 SKNDMBUYSNMHFG-QMMMGPOBSA-N 182.194 2.182 0 40 AEAB CSC1=NC(C)(C)CS1 5415167 RGEPVPFUGHCVHL-UHFFFAOYSA-N 161.295 2.231 0 40 AEAB CCSC1=NC(C)=CC(C)(C)N1 5673637 INHURYIWPBGENB-UHFFFAOYSA-N 184.308 2.381 0 40 AEAB Cc1cccc(NC(=O)OC(C)C)n1 11535819 WMNCLBYPGKHIQR-UHFFFAOYSA-N 194.234 2.347 0 40 AEAB COc1ccc([C@@H](C)CCN)cc1C 11629514 YOZIFHQQAFMDKR-VIFPVBQESA-N 193.290 2.456 0 40 AEAB CC[C@@H](C)NCc1ccc(C)o1 19881939 RGSBGXLXKSDCAN-MRVPVSSYSA-N 167.252 2.476 0 40 AEAB N[C@H]1CCc2c1[nH]c1ccccc21 20217078 ZCRSTOXGLODCIE-VIFPVBQESA-N 172.231 2.114 0 40 AEAB COc1ccc([C@@H]2C[C@H]2[C@@H](C)O)cc1 20391954 UJVCTYJMLWDKTK-ZHAHWJHGSA-N 192.258 2.180 0 40 AEAB c1ccc(C[C@H]2CCCO2)cc1 22113303 LBHBYZMERVVPBK-LLVKDONJSA-N 162.232 2.408 0 40 AEAB COC(=O)c1cc(C(C)C)ccc1N 37475303 IARPWLZUKOTDNX-UHFFFAOYSA-N 193.246 2.179 0 40 AEAB in-vitro Cc1cc(C)cc([C@@H](C)CN)c1 41167814 WZTWOJDBDHKFNQ-JTQLQIEISA-N 163.264 2.366 0 40 AEAB CC(C)c1csc(N)c1C(=O)O 59296487 KIDIIIVNVGULNO-UHFFFAOYSA-N 185.248 2.152 0 40 AEAB Cc1cccc(N2CCC=N2)c1 60122465 KMTYSUOKBGYBDL-UHFFFAOYSA-N 160.220 2.191 0 40 AEAB FC(F)Oc1cccnc1Cl 66327928 HPJAGIYYNJKTOR-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB in-vitro Cc1noc(/C=C/c2ccco2)c1N 72324056 BVAPMGBAMQRYKG-SNAWJCMRSA-N 190.202 2.329 0 40 AEAB biogenic OCCCc1cc(F)c(F)cc1F 95931937 CBJXXKZMBNMQSG-UHFFFAOYSA-N 190.164 2.029 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](N)C2 100018630 MDFWXZBEVCOVIO-NQMVMOMDSA-N 153.269 2.160 0 40 AEAB Cc1cc(C)cc(O[P@@](C)(N)=O)c1 101496743 CUASNQXPZALNOB-ZDUSSCGKSA-N 199.190 2.464 0 40 AEAB CCCCNc1nn(CC)cc1C 256053336 RAUWQMFCFFDEGM-UHFFFAOYSA-N 181.283 2.423 0 40 AEAB CCCC1(O)CCCCC1 1589674 PYLPYOPJKOJRNP-UHFFFAOYSA-N 142.242 2.482 0 40 AEAB CC[C@@H](CN(C)C)C(=O)c1ccco1 1679182 UWPCGWBXYXTHIU-VIFPVBQESA-N 195.262 2.050 0 40 AEAB in-vitro CC(=O)Nc1c(F)cc(F)cc1F 2576930 UJBJFKXPSUIWEA-UHFFFAOYSA-N 189.136 2.062 0 40 AEAB O=Nc1ccc(N=O)cc1 4404450 MKZXROSCOHNKDX-UHFFFAOYSA-N 136.110 2.482 0 40 AEAB O=C(Nc1ccc(F)c(F)c1)C1CC1 6329911 YAMLPIUMCMPMIG-UHFFFAOYSA-N 197.184 2.313 0 40 AEAB CC(C)n1cnc2cc(N)ccc21 8699364 FLMRFXNWNGPDLT-UHFFFAOYSA-N 175.235 2.199 0 40 AEAB CC[C@H](N)c1ccc2c(c1)C[C@H](C)O2 11729953 ZZHKIYFEXZSVMA-KWQFWETISA-N 191.274 2.420 0 40 AEAB COc1cccc(C2(CN)CCC2)c1 20357674 WNUFPFSPWRRXFM-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB Nc1ccc(-c2n[nH]c3c2CCC3)cc1 32628190 PUZFAZMQNZCDCW-UHFFFAOYSA-N 199.257 2.148 0 40 AEAB O=Cc1c[nH]c(-c2ccccc2)c1 34618107 CXRIBBUJKKGAGS-UHFFFAOYSA-N 171.199 2.494 0 40 AEAB Nc1ccc(SC(F)(F)F)nc1 36819370 ZQKBYZVCPRATNE-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB in-vitro CCCCCCn1ccc(N)n1 37652479 OVKMNTSMQHMYDH-UHFFFAOYSA-N 167.256 2.046 0 40 AEAB CC[C@H](NC)c1ccccc1F 39957475 NGXDFLHOSGQZQP-JTQLQIEISA-N 167.227 2.496 0 40 AEAB CCCNc1cnn(C(C)C)c1 61682703 XUKDQYFPQLEBMA-UHFFFAOYSA-N 167.256 2.286 0 40 AEAB N[C@@H]1CCOC2(CCCCCC2)C1 69853503 ILDIDNZLRGRRKI-SNVBAGLBSA-N 183.295 2.217 0 40 AEAB Cc1nn(CC(C)(C)C)c(C)c1N 72207427 BBKMHFGOWZIHNI-UHFFFAOYSA-N 181.283 2.128 0 40 AEAB C[C@H](CN)c1c(F)cccc1F 82855411 DXRJKFMENUPWMZ-ZCFIWIBFSA-N 171.190 2.027 0 40 AEAB Oc1cccc(COCC2CC2)c1 96525798 YDRJGXHHXJVWSA-UHFFFAOYSA-N 178.231 2.319 0 40 AEAB CCN[C@@H]1[C@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106534196 JXABZUKPGATLHK-OGBGREFGSA-N 165.280 2.031 0 40 AEAB CCCNc1ccn(CCC)n1 256049820 BPHWDTFJQMJQPW-UHFFFAOYSA-N 167.256 2.115 0 40 AEAB c1ccc2c(c1)cc1n2CCCNC1 983 FEJCIXJKPISCJV-UHFFFAOYSA-N 186.258 2.135 0 40 AEAB in-man CSc1ccc2ccccc2[n+]1C 226091 WSGTYHLPPULYTK-UHFFFAOYSA-N 190.291 2.386 0 40 AEAB CC(=O)Nc1cc(Cl)ccc1O 1628257 HGDAFIJKXCFHPG-UHFFFAOYSA-N 185.610 2.004 0 40 AEAB in-vitro C[C@H]1CC(=O)[C@H](CN(C)C)C(C)(C)C1 1717559 UHGNQEIPKRVXHF-UWVGGRQHSA-N 197.322 2.189 0 40 AEAB CC(C)C[C@@H](O)CCN1CCCCC1 3163228 VWRNPOHBBAZHDJ-LBPRGKRZSA-N 199.338 2.269 0 40 AEAB Cn1cccc1[C@H]1CCCCCN1 4218310 ZVMWDOYUTMVFNV-SNVBAGLBSA-N 178.279 2.230 0 40 AEAB in-vitro CC[C@H](NC(C)=O)c1cccs1 4599909 PWFOXIVIDXNUEP-QMMMGPOBSA-N 183.276 2.335 0 40 AEAB CCOCc1ccc(Cl)nc1 19398684 KMFMFXDNNBZACB-UHFFFAOYSA-N 171.627 2.272 0 40 AEAB Cn1ncc2c(Cl)cccc21 20357526 KTULONOQBDLTCJ-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB C[C@H](CN)c1c[nH]c2ccccc12 27558642 UNUICNBHOJTXMS-MRVPVSSYSA-N 174.247 2.230 0 40 AEAB CCc1ccc(-c2cnc(N)[nH]2)cc1 31891114 QYLKOBLBRLVHCG-UHFFFAOYSA-N 187.246 2.221 0 40 AEAB CN(Cc1ccccc1)c1ncccn1 33012168 OTPVZUUAJRIINM-UHFFFAOYSA-N 199.257 2.113 0 40 AEAB COc1ccc(NC2CC2)cc1 39089523 SQKSKJXMTUOOCI-UHFFFAOYSA-N 163.220 2.270 0 40 AEAB CCc1onc(C(C)C)c1C(=O)O 39315216 DZFFAHLKOQEHBW-UHFFFAOYSA-N 183.207 2.059 0 40 AEAB CC(C)(CO)COc1ccccc1 41201299 IPJWLTAUNUZLOE-UHFFFAOYSA-N 180.247 2.084 0 40 AEAB in-vitro Cc1ccc([C@@H](N)C(F)(F)F)o1 43610083 DZCLRWAAJGBYCK-ZCFIWIBFSA-N 179.141 2.150 0 40 AEAB Cc1cc(=O)c2ccc(F)c(C)c2[nH]1 44418851 QEZYMIPYDWZSRM-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB Cc1cc(CNCC(C)C)c(C)n1C 52789500 KLSBGJBEWFONDO-UHFFFAOYSA-N 194.322 2.388 0 40 AEAB NC[C@H]1C[C@@H]1c1cc(F)ccc1F 54587027 NCNHJACANKYZCI-SVRRBLITSA-N 183.201 2.027 0 40 AEAB Oc1cncc(Cl)c1Cl 71256378 XTRDGOYXINOFRO-UHFFFAOYSA-N 163.991 2.094 0 40 AEAB in-vitro O=C(O)c1cc2c(Cl)nccc2o1 75600175 HTPCVTPLUIZYBR-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB CCCNC[C@@H]1CCCCN1C(C)C 84583126 FFRJYGJRUCJCLY-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB COC(=O)c1c(C)ccc2[nH]ccc12 89204317 FYDCGEJGFYPSPA-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB COc1ccc2cc(CO)sc2c1 91701183 JZUVUZMTYCJNDV-UHFFFAOYSA-N 194.255 2.402 0 40 AEAB CCn1c(C)cc(CCC(=O)O)c1C 105903004 PXNRFKNGWLZTHA-UHFFFAOYSA-N 195.262 2.142 0 40 AEAB C=C(OC)[Si](C)(C)C 170013871 LTDHMMZNUMNBIS-UHFFFAOYSA-N 130.263 2.024 0 40 AEAB Fc1cccnc1OC1CCC1 238571602 HBCUYNMVRHOOMP-UHFFFAOYSA-N 167.183 2.152 0 40 AEAB COc1ccc2nc(C)oc2c1 394221 IMRVVUQHPUZLSC-UHFFFAOYSA-N 163.176 2.145 0 40 AEAB in-vitro O=C1CC[C@@H]2CCC[C@H]2C1 1571252 FSUBUYXKSKDDHL-YUMQZZPRSA-N 138.210 2.156 0 40 AEAB C[C@@H]1CC(=O)[C@@H](CN(C)C)C(C)(C)C1 1717558 UHGNQEIPKRVXHF-NXEZZACHSA-N 197.322 2.189 0 40 AEAB C1=Cc2ccccc2OC1 2040905 KYNSBQPICQTCGU-UHFFFAOYSA-N 132.162 2.092 0 40 AEAB in-vitro C/C=C/C=C/COC(=O)CCC 2384555 PTJGYWXDEDRLPB-TWTPFVCWSA-N 168.236 2.462 0 40 AEAB endogenous,in-man CCc1cnc(CC)s1 2569363 PATFUZGQWONVOC-UHFFFAOYSA-N 141.239 2.268 0 40 AEAB endogenous,in-man COc1cc(C)c(C)cc1[C@H](C)N 3705393 VCXFBOJZDAKFFE-VIFPVBQESA-N 179.263 2.332 0 40 AEAB O[C@]12CCC[C@@H]1c1ccccc12 3847730 BKQSPUYYVDBZEF-MNOVXSKESA-N 160.216 2.155 0 40 AEAB C[C@@H](Nc1cccc(Cl)c1)C(=O)O 4253364 WIXUZVQMOUIMNP-ZCFIWIBFSA-N 199.637 2.225 0 40 AEAB CC(C)CCO[C@H]1CCCC[C@H]1N 19393259 KWILWIZPUZMBKC-MNOVXSKESA-N 185.311 2.319 0 40 AEAB Cc1oc(CN)nc1-c1ccccc1 19726752 GJRLPDQRYCXOLJ-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB O=C(O)c1ccc(F)c2cccnc12 22144489 QDCIGTQRYOCLAT-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB O=C1CCc2[nH]c3ccccc3c21 33947581 IYZRSIDATZDOPT-UHFFFAOYSA-N 171.199 2.297 0 40 AEAB C[C@H](c1ccccc1)N1CCC(=O)C1 37239959 BZZUUBALEPRFAN-SNVBAGLBSA-N 189.258 2.022 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccccc1 54588986 MSKJTQHAEVRFRN-MNOVXSKESA-N 161.248 2.010 0 40 AEAB Cc1cc(N)c2[nH]ccc2c1 79978321 HQSATDSAMSJYHQ-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB C[C@H]1CCNC[C@@H]1c1ccccc1 83823778 UIDLQAWMPWRZCF-JQWIXIFHSA-N 175.275 2.400 0 40 AEAB Cc1ccnc2c(O)c(F)ccc12 85399531 YUNWWGZZJQQZJI-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB Cc1nc(O)c(Cl)c(C(F)F)n1 96529417 RZFBDPBCRAQCAY-UHFFFAOYSA-N 194.568 2.082 0 40 AEAB Clc1ccc([C@@]23CNC[C@H]2C3)cc1 100006948 VLWYROJLUFPLPC-MWLCHTKSSA-N 193.677 2.201 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC=O 104331786 UXXVYTHORUZOJA-NGZCFLSTSA-N 182.263 2.374 0 40 AEAB Cc1nc(CN2CCCCCC2)co1 258265459 SDJKXHSYPWBXQI-UHFFFAOYSA-N 194.278 2.359 0 40 AEAB c1noc2c1[C@H]1CC[C@H]2C1 575425615 UQVQUNFRYUIAKK-WDSKDSINSA-N 135.166 2.039 0 40 AEAB CC[C@@H](C)OC(=O)OC[C@@H](C)F 1083809852 SZCADWPBAWCFAR-RNFRBKRXSA-N 178.203 2.296 0 40 AEAB C[C@@H]1CCOC2(CCCCC2)O1 154601 AUXQNFDMCKINEC-SECBINFHSA-N 170.252 2.472 0 40 AEAB CCNC(=O)c1cc(C)cc(C)c1 496679 JAFYQOSMKVIDNI-UHFFFAOYSA-N 177.247 2.053 0 40 AEAB CCSC(=O)N1CCCCC1 1691335 KJZPWOULIPRXEA-UHFFFAOYSA-N 173.281 2.345 0 40 AEAB C(=C/[C@@H]1CCCN1)\c1ccccc1 15776447 RQGQABZKJKPSSY-BCPZQOPPSA-N 173.259 2.452 0 40 AEAB CCc1cc(N)c(C)cc1C 19801515 NLILYQBEEAKWEJ-UHFFFAOYSA-N 149.237 2.448 0 40 AEAB C[C@@H]1C[C@H](NCCCO)CC(C)(C)C1 20188330 ZZUCXKPIAATZSQ-MNOVXSKESA-N 199.338 2.173 0 40 AEAB Cc1ccccc1[C@H]1C[C@@H]1[C@@H](C)O 20392104 WSUFSQLWBIDXMO-YUSALJHKSA-N 176.259 2.479 0 40 AEAB Cc1cccc(C)c1NC[C@H](C)O 32007348 NSMNHUXUNWOYTG-JTQLQIEISA-N 179.263 2.096 0 40 AEAB C[C@]1(c2ccccc2)CCCN1 38949173 ITJABDJLKCWTDJ-LLVKDONJSA-N 161.248 2.285 0 40 AEAB in-vitro CC(C)SC[C@@H]1CCCCN1 43495431 QQFIWJXCRWHTMK-VIFPVBQESA-N 173.325 2.270 0 40 AEAB Cc1ccc(C)c2c1O[C@H](C)C2=O 43633098 HOMWSLZUFDFFQR-MRVPVSSYSA-N 176.215 2.267 0 40 AEAB Cc1ccc(C)c(C[C@H](C)O)c1 49257846 HTWOELUGJNXJKV-JTQLQIEISA-N 164.248 2.227 0 40 AEAB c1csc(CNc2ccon2)c1 62716558 OWHOYMMEDGPKOM-UHFFFAOYSA-N 180.232 2.348 0 40 AEAB CC[C@H](C)[C@H](N)C(C)C 72207918 IQQKAZBCYSDOLA-JGVFFNPUSA-N 129.247 2.016 0 40 AEAB Clc1ccc2nnccc2c1 95093361 REPNIMYLGTZTNU-UHFFFAOYSA-N 164.595 2.283 0 40 AEAB CCN(CC(C)C)c1nc(N)cs1 103694481 GWNHZXALJQDQDT-UHFFFAOYSA-N 199.323 2.208 0 40 AEAB Cc1cc(C(=O)O)ncc1CC(C)C 116139900 MPDWQKNBVIODMP-UHFFFAOYSA-N 193.246 2.287 0 40 AEAB CC(C)CCN1C[C@H](O)C[C@@H]1C(C)C 217883634 AUDUTGOQFAPQCB-VXGBXAGGSA-N 199.338 2.124 0 40 AEAB Nc1cc(N)cc(Cc2ccccc2)c1 1556471 KIATVFIARSSXER-UHFFFAOYSA-N 198.269 2.442 0 40 AEAB CCOC(=S)SCCSC 1587828 GSFBNXHEKQIGMJ-UHFFFAOYSA-N 196.362 2.404 0 40 AEAB c1ccc(Oc2cnccn2)cc1 6581535 LKXUZLSVURTETC-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB N[C@@H](c1cccs1)C(F)(F)F 19842338 AIMATLPOKDHHTR-YFKPBYRVSA-N 181.182 2.310 0 40 AEAB C[C@H](O)c1ccccc1OC(F)F 21952180 JDCCMEBGZPSFEE-LURJTMIESA-N 188.173 2.341 0 40 AEAB in-vitro Fc1ccc(CNC2CC2)cc1F 22150688 PXNJWDCDMJFGMR-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB CC(C)(CC(=O)O)c1ccc(O)cc1 26441421 XNXVPVABENASTO-UHFFFAOYSA-N 194.230 2.145 0 40 AEAB CCC(CC)NCC1(O)CCCCC1 37873264 XOUGYDVSCHTUHI-UHFFFAOYSA-N 199.338 2.460 0 40 AEAB Cc1cc(CC2OCCO2)ccc1F 43214472 IERCIBAMOUQEGX-UHFFFAOYSA-N 196.221 2.050 0 40 AEAB O=Cc1ccc(F)c(OC(F)F)c1 47203357 UHBBOUWQYFZJJA-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB in-vitro CONC(=O)CCCC1CCCCC1 58392277 VJZJGYLQLLNDDF-UHFFFAOYSA-N 199.294 2.415 0 40 AEAB O=Cc1c[nH]c2ccsc12 82408139 KXJPYJFIAWPBLB-UHFFFAOYSA-N 151.190 2.042 0 40 AEAB COC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 102403402 ZLMBIBYKVIDMHO-SGIHWFKDSA-N 197.278 2.167 0 40 AEAB O=C1CC=C(SC(F)(F)F)C=N1 103636738 BLTJFNIDLCWSAL-UHFFFAOYSA-N 195.165 2.124 0 40 AEAB CC(C)c1ccc2c(=O)[nH]cnc2c1 116222276 IFWLSJLOELEJLQ-UHFFFAOYSA-N 188.230 2.047 0 40 AEAB CCNC(=O)Nc1ccc(C)c(F)c1 135735198 UJMRRPPSHHKENW-UHFFFAOYSA-N 196.225 2.276 0 40 AEAB Cn1cc(SCC2CCC2)cn1 256051994 LLISJBNVSSITGO-UHFFFAOYSA-N 182.292 2.312 0 40 AEAB CCC[C@H]([C@@H]1CCCCC1=O)N1CC1 1674409 QGUYMNQIYFSOGT-WDEREUQCSA-N 195.306 2.230 0 40 AEAB O=C(OCc1ccccc1)C1CC1 1730171 LEIUFQFSNLHXSJ-UHFFFAOYSA-N 176.215 2.140 0 40 AEAB Cc1cc(C)c(F)cc1N 1743285 JYXUZCBLTOASMC-UHFFFAOYSA-N 139.173 2.025 0 40 AEAB CC1(C)N=C1c1ccccc1 1743835 FRGAJCJAEQEGQB-UHFFFAOYSA-N 145.205 2.268 0 40 AEAB O=C(C1CC1)n1cnc2ccccc21 2737456 WPPTWWQQNUPCQL-UHFFFAOYSA-N 186.214 2.087 0 40 AEAB CC(=O)c1cc(C)cc(C(C)=O)c1O 3117686 ZZKCEQUZROPKJT-UHFFFAOYSA-N 192.214 2.106 0 40 AEAB in-vitro N[C@@H]1CCCC[C@@H]1Cc1ccco1 4205242 ZIBHXQIBGRPJQU-MWLCHTKSSA-N 179.263 2.340 0 40 AEAB CCCNc1nc(C)c(C(C)=O)s1 12394864 BSUXDPUUXITJSM-UHFFFAOYSA-N 198.291 2.476 0 40 AEAB Cc1cc(CO)cc(C)c1S 22058095 ZWYHCZIRXBKMLU-UHFFFAOYSA-N 168.261 2.084 0 40 AEAB in-vitro CC(C)NC1Cc2ccccc2C1 27848192 RPGLUMRDPMBBBQ-UHFFFAOYSA-N 175.275 2.152 0 40 AEAB Cc1cccc(C)c1NC[C@@H](C)O 32007346 NSMNHUXUNWOYTG-SNVBAGLBSA-N 179.263 2.096 0 40 AEAB CCOCc1ccc(C=O)cc1 34268663 GDNCBNMUXKLEGG-UHFFFAOYSA-N 164.204 2.036 0 40 AEAB FCCOc1cccc(F)c1 34450098 CWFHFRGXRYOTGR-UHFFFAOYSA-N 158.147 2.174 0 40 AEAB CCC1CCC(C)(O)CC1 37375633 ZLXPNYVRZOKDEY-UHFFFAOYSA-N 142.242 2.338 0 40 AEAB NC(=S)c1ccc(F)cc1Cl 44960000 VEHMYIBLXVOBAT-UHFFFAOYSA-N 189.642 2.113 0 40 AEAB Cc1cc(CC(C)(C)O)ccc1F 58519995 WNVORUPSVQMGMC-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB NC/C=C/c1ccccc1Cl 69049899 KELXMHXRPZNKHT-HWKANZROSA-N 167.639 2.312 0 40 AEAB CC(=O)Cc1ccc2c(c1)CCC2 70063568 OUSVSNUXIHLKTJ-UHFFFAOYSA-N 174.243 2.307 0 40 AEAB CC[C@H](O)c1cnc(Cl)cc1C 72225885 SOZHPLNSDFSGLQ-QMMMGPOBSA-N 185.654 2.487 0 40 AEAB CCS[C@@H]1CCC[C@H](N)C1 72292130 VOKGEDJHMODUIZ-JGVFFNPUSA-N 159.298 2.009 0 40 AEAB in-vitro C1COC2(CCC3(CC3)CC2)O1 79006934 UDXVMLIGVOVHGW-UHFFFAOYSA-N 168.236 2.084 0 40 AEAB in-vitro CSc1ccc(C=O)cc1F 82612914 WZMUVXIXRLICBM-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB in-vitro CCc1ccc(F)c(C=O)c1 85223923 HVNQJTSCPJCHQU-UHFFFAOYSA-N 152.168 2.201 0 40 AEAB COC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102582760 ZLMBIBYKVIDMHO-AATLWQCWSA-N 197.278 2.167 0 40 AEAB CC(=O)c1sc2ccncc2c1N 201684943 OWRZTVHFCBRUOO-UHFFFAOYSA-N 192.243 2.081 0 40 AEAB Fc1cnc(OCC2CCCC2)nc1 585651770 PZDYHAJAZOUUHL-UHFFFAOYSA-N 196.225 2.185 0 40 AEAB Cc1ccc(O[C@@H]2CC[C@H]2O)cc1C 704032921 WLYAQKZETGQWBO-VXGBXAGGSA-N 192.258 2.206 0 40 AEAB O=C1O[C@H]2CC[C@]1(c1ccccc1)C2 507770 VZSCGZPJICUTHS-CMPLNLGQSA-N 188.226 2.034 0 40 AEAB O=C1CCNc2c1cnc1ccccc21 519712 PTMYWDHBZAMKMN-UHFFFAOYSA-N 198.225 2.233 0 40 AEAB biogenic,in-vitro CC(C)COC(=O)OCC(C)C 1672945 UXXXZMDJQLPQPH-UHFFFAOYSA-N 174.240 2.452 0 40 AEAB Cc1cnc(N)nc1-c1ccccc1 1767185 JVMSDEJRNSSPMM-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB in-vitro CCCC(=O)NCc1ccc(F)cc1 5307965 UIAOTXPMIPPJRL-UHFFFAOYSA-N 195.237 2.242 0 40 AEAB CC[C@H](C)C1=NCCS1 5924623 SAWWKXMIPYUIBW-LURJTMIESA-N 143.255 2.178 0 40 AEAB in-vitro Clc1cc[n+](-c2ccncc2)cc1 13281652 QALPKMBABQQVIZ-UHFFFAOYSA-N 191.641 2.012 0 40 AEAB OCc1ccc(C2CC2)cc1 16947871 OUUVDKAYACQKRO-UHFFFAOYSA-N 148.205 2.056 0 40 AEAB Cc1ccccc1C1(C(=O)O)CC1 20059062 MNCZBOKUHKAUHT-UHFFFAOYSA-N 176.215 2.111 0 40 AEAB CC/C=C/c1c(OC)cc(=O)oc1C 31164115 YKTRFCJDTCAPSG-AATRIKPKSA-N 194.230 2.380 0 40 AEAB biogenic,in-vitro CCOC(=O)/C(C)=C\C(F)(F)F 33364675 PQNRXTIKMSOZQI-PLNGDYQASA-N 182.141 2.058 0 40 AEAB in-vitro Cc1cc(NC(C)C)ccc1N 35277602 XMRWFNFVFQNRRX-UHFFFAOYSA-N 164.252 2.398 0 40 AEAB CC(C)c1nccn1[C@@H]1CCC[C@@H]1O 37694206 WUCJSIYBKBJLGC-ZJUUUORDSA-N 194.278 2.092 0 40 AEAB CCc1ccc(C(=O)N[C@@H](C)CC)o1 40082010 HLURHFXPDYEOBT-QMMMGPOBSA-N 195.262 2.370 0 40 AEAB C[C@H]1C(C)(C)[C@H]2CC[C@]1(N)C2 40496624 KYIZMQGZWKMNGV-NRPADANISA-N 153.269 2.160 0 40 AEAB CC[C@H](C)CC(=O)c1ncco1 43210539 HHKDXGFCXBZJTN-ZETCQYMHSA-N 167.208 2.294 0 40 AEAB CCCCc1ncsc1C(=O)O 62466953 GBOOLRWJBJTIDD-UHFFFAOYSA-N 185.248 2.184 0 40 AEAB CC1(C)[C@H]2C[C@H]1CC[C@H]2CCO 100529440 RCRVMCSPZAMFKV-AEJSXWLSSA-N 168.280 2.441 0 40 AEAB C1=C[C@H]2[C@@H]3C[C@@H]3[C@H]1[C@H]1CSC[C@H]21 103935987 MYTXITCCZAOBDG-XBJGVBRDSA-N 178.300 2.418 0 40 AEAB O[C@@H]1CCCc2nc(C(F)F)ccc21 242723239 YHPYZWLOYGNQPR-SECBINFHSA-N 199.200 2.389 0 40 AEAB Cc1cccnc1NCc1ccccn1 1585269 HWYPFEFGNMQAOG-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CC/C=C/Br 2010776 IUXHPSPHPKXTPA-ONEGZZNKSA-N 135.004 2.305 0 40 AEAB c1ccc2c(c1)NC[C@@H]1CCCN21 6751729 IZAIOGMVPVWOKY-VIFPVBQESA-N 174.247 2.081 0 40 AEAB in-vitro Cc1[nH]c(=S)n(C2CC2)c1C 12505314 QOFPLXXNKMHEBV-UHFFFAOYSA-N 168.265 2.497 0 40 AEAB CC(C)(C)C1=NCCC1 19851801 QEFNEUAIICKMRL-UHFFFAOYSA-N 125.215 2.267 0 40 AEAB CC(C)CCn1cccc1C=O 33508901 JVGRNRKMDAVBIH-UHFFFAOYSA-N 165.236 2.347 0 40 AEAB in-vitro Cc1ccc(C(O)=S)cc1 36455758 PJHWTWHVCOZCPU-UHFFFAOYSA-N 152.218 2.229 0 40 AEAB Cc1cc2c(C=O)cccc2[nH]1 39184737 YOBJYKJAYMZIJN-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB CCC[C@H](C)C(=O)c1ncco1 43210536 SDWUEGRLDHTQOQ-ZETCQYMHSA-N 167.208 2.294 0 40 AEAB C[C@H]1CC(C(=O)O)C[C@H](C)C1 82830902 IBKKIFZBAGGCTR-RNFRBKRXSA-N 156.225 2.143 0 40 AEAB in-vitro NCCc1ccc(C2CC2)cc1 87012263 GWIGMSLOVHFVBD-UHFFFAOYSA-N 161.248 2.065 0 40 AEAB CCOc1cc(C)cc(C)c1CN 96526186 UINJACHZCVFZLG-UHFFFAOYSA-N 179.263 2.161 0 40 AEAB CCCCCO[C@H]1CC[C@H](N)CC1 299892088 MOULDBOONNJCBF-XYPYZODXSA-N 185.311 2.463 0 40 AEAB CCCCCC[C@@]1(C)NCCO1 1717264 ITJDXGFSYUTVQL-JTQLQIEISA-N 171.284 2.293 0 40 AEAB Cc1nc2cc(OC(F)F)ccc2[nH]1 14807580 LARJEMHCOKVSNG-UHFFFAOYSA-N 198.172 2.473 0 40 AEAB c1cc(CNC2CC2)c2cc[nH]c2c1 15423494 NYVABPMIBFPJOU-UHFFFAOYSA-N 186.258 2.420 0 40 AEAB in-vitro O=Nc1ccc(/C=C\C(=O)O)cc1 17419498 SMYFBUJZRBVRHQ-UTCJRWHESA-N 177.159 2.182 0 40 AEAB CC(C)CNc1cccc(O)c1 20193220 MQFIBILAYLDHAP-UHFFFAOYSA-N 165.236 2.460 0 40 AEAB in-vitro Nc1ccc2[nH]cc(Cl)c2c1 22013154 WCUCDFSAUMIUTH-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB CC(C)(O)c1ccc(F)c(F)c1 34499516 IIMFBKYZCIEADY-UHFFFAOYSA-N 172.174 2.192 0 40 AEAB CC(C)CC[C@@H]1CCNC1 42784173 MJDVTFNHQHFKTM-SECBINFHSA-N 141.258 2.032 0 40 AEAB COCCCCN[C@@H]1C[C@H]2CC[C@H]1C2 101620642 RGCJBPFDSAVDED-SDDRHHMPSA-N 197.322 2.191 0 40 AEAB Cc1[nH]cnc1CN1CCCCCC1 757133 HKNIPTGMPPZDRM-UHFFFAOYSA-N 193.294 2.094 0 40 AEAB COc1ccc2ccccc2c1N 1669744 FAOJNWOJCPKVTM-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB C[n+]1ccc(Cc2ccccc2)cc1 1763702 VXHDYQQBIWTVOC-UHFFFAOYSA-N 184.262 2.102 0 40 AEAB S=c1nc(-c2ccncc2)[nH]s1 6253011 BETKWXPWNCGYLX-UHFFFAOYSA-N 195.272 2.263 0 40 AEAB CC[C@H](NC)c1ccc(F)cc1 11757538 SORDPUKBFPOPMY-JTQLQIEISA-N 167.227 2.496 0 40 AEAB in-vitro C[C@H]1C[C@H]1C(=O)NCC1CCCCC1 12972300 FLLVCMFAGYUFJG-GXSJLCMTSA-N 195.306 2.339 0 40 AEAB CCNC(=O)OC1CCCCCC1 16681721 BOTXQMORBGALJG-UHFFFAOYSA-N 185.267 2.455 0 40 AEAB Nc1ccc2ccoc2c1 18544450 ARNCZJZLEMLOBH-UHFFFAOYSA-N 133.150 2.015 0 40 AEAB in-vitro Clc1cc(-c2cccnc2)ncn1 26420731 PUQUMHBEXDOVIZ-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB CC(C)(C)c1cccc(C(=O)O)c1N 34216633 YNNAVMCVYYHOJP-UHFFFAOYSA-N 193.246 2.265 0 40 AEAB in-vitro COC(=O)/C=C/c1ccccc1C 34380775 FVSMIMXZNUZTOE-BQYQJAHWSA-N 176.215 2.181 0 40 AEAB in-vitro Oc1cnc2sccc2c1 39207407 KRXOAHOYAIJRDV-UHFFFAOYSA-N 151.190 2.002 0 40 AEAB Nc1cccc2c1CCN2CC1CC1 70614504 SACXZPSXDCYFPV-UHFFFAOYSA-N 188.274 2.041 0 40 AEAB Cc1cc(F)c(C=O)cc1F 83137944 WPWOEUBXPUQBIK-UHFFFAOYSA-N 156.131 2.086 0 40 AEAB in-vitro CCN(CC)c1nsc(Cl)n1 83645889 IFBAKDMXOGWGHN-UHFFFAOYSA-N 191.687 2.038 0 40 AEAB CCOC[C@H](CN)C1CCCCC1 96526850 SXFZMMMDIXZONF-NSHDSACASA-N 185.311 2.178 0 40 AEAB Oc1c(F)cccc1OCC(F)F 169795929 AMQOOVPXHTZUEB-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB CCCn1ncc2c(C=O)cccc21 252488692 IXBSFFATOIULBL-UHFFFAOYSA-N 188.230 2.259 0 40 AEAB N=C(N)c1cccc2ccccc12 2599214 MELCHBVBYGSSOC-UHFFFAOYSA-N 170.215 2.124 0 40 AEAB in-vitro CCCCCCSc1ncn[nH]1 4344131 NZXRSXPNMMTVHB-UHFFFAOYSA-N 185.296 2.477 0 40 AEAB CCC(=O)Nc1cccc([C@@H](C)O)c1 35646410 OPWNZFMLDIGNOL-MRVPVSSYSA-N 193.246 2.088 0 40 AEAB CCN1Cc2ccccc2C[C@@H]1C 74450430 OWGMZFPRAARRTA-JTQLQIEISA-N 175.275 2.453 0 40 AEAB CCN[C@@H](C)c1ccn(CC)c1 78405873 HAGPWBCWGVTGNB-VIFPVBQESA-N 166.268 2.179 0 40 AEAB CC[C@@H](C)CC(C)(C)O 83503242 RTRZHEPXWQXCCI-SSDOTTSWSA-N 130.231 2.194 0 40 AEAB Cc1cc2c(C)cc(O)cc2c(=O)o1 96111528 LAPUFWKKGOUUAN-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB biogenic,in-vitro CC(C)C[C@H](Cc1ccccc1)NN 104570046 WQIVVFZCTUKFTP-GFCCVEGCSA-N 192.306 2.107 0 40 AEAB CCOc1ccc2ncccc2n1 196745585 AINPGJYJHQXION-UHFFFAOYSA-N 174.203 2.029 0 40 AEAB CC(C)Cc1ccc(CNC2CC2)[nH]1 226019978 IMVFCNFMASTWTN-UHFFFAOYSA-N 192.306 2.465 0 40 AEAB c1ccc(-c2cnn3c2CCC3)cc1 900111 FOJCJLSJZFQCID-UHFFFAOYSA-N 184.242 2.496 0 40 AEAB in-vitro CC(=O)c1nc2cc(C)c(C)cc2[nH]1 19912761 SARHWEGXARRGDZ-UHFFFAOYSA-N 188.230 2.382 0 40 AEAB in-vitro CCC[C@H](C)NC1CCC(O)CC1 19919063 PTDHUFFINXJRPM-WHXUTIOJSA-N 185.311 2.068 0 40 AEAB C[C@@H]1CCCCN1c1ncccc1N 20317312 YXEBYYZOEUAFTQ-SECBINFHSA-N 191.278 2.043 0 40 AEAB CSc1cccc(C)c1N 34154253 OBTJYVQYCJYACZ-UHFFFAOYSA-N 153.250 2.299 0 40 AEAB in-vitro Cc1ccc2c(c1)[C@H](N)CCCO2 36926604 MVWXUZLWQFCFAC-SNVBAGLBSA-N 177.247 2.167 0 40 AEAB CC(=O)c1cccc(Cl)c1N 40441623 RVYRSQRMEZKASP-UHFFFAOYSA-N 169.611 2.125 0 40 AEAB in-vitro CC(C)N[C@@H](C)c1nccs1 41061557 CQTXTEKDIPIARJ-ZETCQYMHSA-N 170.281 2.202 0 40 AEAB CC(C)CC[C@H]1CCNC1 42784174 MJDVTFNHQHFKTM-VIFPVBQESA-N 141.258 2.032 0 40 AEAB CCOC(=O)Cc1cc(C)ccc1C 43503514 SEPLBXVOJXOUKX-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB Cc1nn(-c2ccccc2)c2cn[nH]c12 45921162 DUUHUAGUROOJSP-UHFFFAOYSA-N 198.229 2.057 0 40 AEAB Cc1ccc(C)c(C[C@@H](C)CN)c1 52946772 DBZDZDIXKJUITC-SNVBAGLBSA-N 177.291 2.441 0 40 AEAB FC(F)(F)CC1CC1 66329365 RZUIWXXZNWWSHF-UHFFFAOYSA-N 124.105 2.349 0 40 AEAB O=C(O)C1(CCc2ccccc2)CC1 71482986 JXAWJBQQLYHPDJ-UHFFFAOYSA-N 190.242 2.484 0 40 AEAB C=Cc1nc(Cl)cc(Cl)n1 85210649 LKNIRYYVUNARMD-UHFFFAOYSA-N 175.018 2.426 0 40 AEAB in-vitro C[C@@H]1[C@H]2C[C@@H](CC2=O)C1(C)C 100152135 TZAXGXBLCOILBQ-GJMOJQLCSA-N 152.237 2.258 0 40 AEAB CC[C@H](N)c1ccnc(Cl)c1 104669035 NAEAXIYCMLCDSF-ZETCQYMHSA-N 170.643 2.145 0 40 AEAB CCC(=O)NCCSC(C)(C)C 143674255 YMBQZSRLELDXAJ-UHFFFAOYSA-N 189.324 2.044 0 40 AEAB Cc1cc(/C=C\C(=O)O)c(F)cc1F 211896114 MWQBSOQWLBJURK-IHWYPQMZSA-N 198.168 2.371 0 40 AEAB CC[C@@H]1C[C@H](OCCC(C)C)CN1 217859244 PIEKYRRNQAAQJE-MNOVXSKESA-N 185.311 2.190 0 40 AEAB CO[C@@H](C)c1ccc(C)c(N)c1 218264493 OXVRBSAXGSJZAF-QMMMGPOBSA-N 165.236 2.285 0 40 AEAB Cc1ccc(C)c(N[C@@H]2CC[C@H]2O)c1 585298807 KHVBBKUVVDEHKC-ZYHUDNBSSA-N 191.274 2.239 0 40 AEAB OC[C@H]1CC[C@H](OC(F)(F)F)CC1 953122117 JPAAGYKFUZGSPG-LJGSYFOKSA-N 198.184 2.074 0 40 AEAB Cc1cc2nc(NC#N)[nH]c2cc1C 394191 YSIHHFCRGHVFIR-UHFFFAOYSA-N 186.218 2.073 0 40 AEAB c1cc2c3c(ccnc3c1)NCC2 966685 JLUMZVYJLVHBFC-UHFFFAOYSA-N 170.215 2.203 0 40 AEAB O=C(Nc1cccc(Cl)c1)N1CC1 1596505 HAECRABVOJPFTQ-UHFFFAOYSA-N 196.637 2.188 0 40 AEAB CNN(C)c1c(C)cc(C)cc1C 1675779 XHISNZMWYMPLEI-UHFFFAOYSA-N 178.279 2.182 0 40 AEAB CC(=O)N1CC[C@@H](c2ccccc2)C1 11638207 PKDMFMGVFKWHRB-GFCCVEGCSA-N 189.258 2.022 0 40 AEAB CC(C)C[C@@H]1CCCNC1 14593154 YUDLRLBJRSTYDN-VIFPVBQESA-N 141.258 2.032 0 40 AEAB in-vitro COc1cccc(CC2(N)CCC2)c1 16718886 XWNNSEVIEWFXLB-UHFFFAOYSA-N 191.274 2.119 0 40 AEAB N=C(OCC(F)(F)F)C(F)(F)F 17005395 UCFJGXXKGIAITF-UHFFFAOYSA-N 195.062 2.105 0 40 AEAB Cc1cccc(C(C)(C)N)c1 19682471 PIRQFBKWGQLLMT-UHFFFAOYSA-N 149.237 2.189 0 40 AEAB Cc1cc2cccc(F)c2c(=O)o1 22005024 QBYVAWBBELNJLC-UHFFFAOYSA-N 178.162 2.241 0 40 AEAB COC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 22204258 DCDIKIXTVDWWPH-NXEZZACHSA-N 194.205 2.102 0 40 AEAB CCSCCNCCSCC 36466872 LAEJGODWIYHHDW-UHFFFAOYSA-N 193.381 2.082 0 40 AEAB CC(C)Cc1cc(Cl)ncn1 38580419 ITETYBBDYGWVRR-UHFFFAOYSA-N 170.643 2.329 0 40 AEAB Clc1ccc2c(c1)CCCNC2 39255910 WZZYWCLFIVQQGV-UHFFFAOYSA-N 181.666 2.376 0 40 AEAB Cc1ccc(C[C@@H](C)N)cc1F 44460804 IXXIMMDKERISNO-MRVPVSSYSA-N 167.227 2.024 0 40 AEAB CCN(C(=O)OC(C)(C)C)C1CC1 82609449 HDTFEWPWKHBMDX-UHFFFAOYSA-N 185.267 2.406 0 40 AEAB CC[C@H]1Oc2c(F)cccc2C1=O 82759536 SBXYCPBWILXJRW-MRVPVSSYSA-N 180.178 2.179 0 40 AEAB Cc1ccc(Cl)c(C=O)c1O 84058517 CEJGHSOYBUTMRA-UHFFFAOYSA-N 170.595 2.167 0 40 AEAB CC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 100011230 NDZIFIKZHLSCFR-IWSPIJDZSA-N 138.210 2.012 0 40 AEAB C1=C[C@@H]2C[C@@H]1CN2Cc1ccccc1 101264127 LXICLGVNNWLLTE-CHWSQXEVSA-N 185.270 2.447 0 40 AEAB Oc1cc(C(F)F)nn1C1CCC1 110768459 YEIJABDDRQWVAN-UHFFFAOYSA-N 188.177 2.251 0 40 AEAB C[Si]1(C)C[Si](C)(C)C1 195753902 JKDNLUGVHCNUTB-UHFFFAOYSA-N 144.366 2.495 0 40 AEAB C[Si](C)(CO)CCc1ccccc1 195760994 CLLKSKKPSUFQSA-UHFFFAOYSA-N 194.350 2.469 0 40 AEAB COc1cc(Cl)cc([C@@H](C)O)c1 213263951 FBALJIWMAUIXGI-ZCFIWIBFSA-N 186.638 2.402 0 40 AEAB O=C1C[C@H]2CCC[C@H](C1)C2F 225798972 MYTSAMRXYYNPDW-RNFRBKRXSA-N 156.200 2.104 0 40 AEAB N[C@H]1C[C@H](C(F)(F)F)C[C@@H](F)C1 953073393 FWUXDTMQJXSTRC-PBXRRBTRSA-N 185.164 2.014 0 40 AEAB CCCC[C@@H](C)CCO 2526818 MUPPEBVXFKNMCI-MRVPVSSYSA-N 130.231 2.195 0 40 AEAB O=C(O)C1C2=CC=CC=C1C=CC=C2 3847122 FNLZRUOOROWLEH-UHFFFAOYSA-N 186.210 2.236 0 40 AEAB Cc1cc(C)cc(O[C@H]2CCNC2)c1 14632205 LLHBTDHTSIXRDY-NSHDSACASA-N 191.274 2.044 0 40 AEAB CCOc1ccc(CCCO)cc1 19729353 NZTHIXVLWUPMPJ-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB CCNC(=O)c1ccc(CC)s1 32819391 CDKBFDLEBFYWBF-UHFFFAOYSA-N 183.276 2.060 0 40 AEAB CN(C1CCCCC1)[C@H]1CCCNC1 37246777 KYVIWCAXQJCYPZ-LBPRGKRZSA-N 196.338 2.003 0 40 AEAB Cc1ccc(CCC(=O)O)c(F)c1 38529782 HQOAGAGIHCHXLP-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1cccs1 62713830 XHDAKSVCDXTSFX-CSMHCCOUSA-N 168.261 2.232 0 40 AEAB CC(C)Cc1ccc(C=O)n1C 75425612 OBVPKTFVDJGTPK-UHFFFAOYSA-N 165.236 2.036 0 40 AEAB CCCCCCc1cc(N)n[nH]1 100235141 HLHGRAKVEQLSNX-UHFFFAOYSA-N 167.256 2.115 0 40 AEAB CC(C)[C@@]12C[C@H](O)[C@H](C)[C@H]1C2 100638520 DZVXRFMREAADPP-DOLQZWNJSA-N 154.253 2.049 0 40 AEAB endogenous,in-man O=C(CO)c1cccc2ccccc12 103701629 BEIIYTIDGSZGDA-UHFFFAOYSA-N 186.210 2.015 0 40 AEAB O=C(O)/C=C\c1cccc2cnccc12 211747755 LTRLMZADZIVBNC-PLNGDYQASA-N 199.209 2.333 0 40 AEAB CNc1cnc2cc(Cl)ccc2n1 307031889 QUKMXFZYHNKGNS-UHFFFAOYSA-N 193.637 2.325 0 40 AEAB FC1CCC2(CCCN2)CC1 953062859 ZIOBHUOEBKJNBR-UHFFFAOYSA-N 157.232 2.021 0 40 AEAB CCC[C@@H](CC)N(CCO)C(C)C 1690890 QKPCXPUXUSQHBZ-LLVKDONJSA-N 187.327 2.268 0 40 AEAB S=c1[nH]c2cc(Cl)cnc2[nH]1 2650681 ZFZGPYPUGZLRQB-UHFFFAOYSA-N 185.639 2.274 0 40 AEAB CCN(CC)c1nc(C)cs1 3411356 XILGXBZRDDESBW-UHFFFAOYSA-N 170.281 2.298 0 40 AEAB Cc1nc(=S)[nH]c2c1CCCC2 4291261 LZYWJYIMWLEDJP-UHFFFAOYSA-N 180.276 2.326 0 40 AEAB CC[C@]1(O)CCCC[C@@H]1C 5923962 YIXMIPVWEWDXSJ-IUCAKERBSA-N 142.242 2.338 0 40 AEAB CC1(C)CNCC(C)(C)C1 22066897 TYNBPDGCJJZXPH-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB in-vitro COC(=O)/C=C\c1sccc1C 33374289 RDQFIVCKWROECC-ARJAWSKDSA-N 182.244 2.243 0 40 AEAB COc1c(C)cc2c(c1C)CCC2=O 34212123 QBYACCKGWCTTGT-UHFFFAOYSA-N 190.242 2.441 0 40 AEAB CC[C@@H](C(=O)O)c1ccccc1F 41201948 CTOTUHUHXLZDPP-SSDOTTSWSA-N 182.194 2.404 0 40 AEAB Cc1ccc(C2CC(=O)C2)cc1 47840154 ZVUCGCBPLBJHDH-UHFFFAOYSA-N 160.216 2.442 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1cccc(F)c1 54588307 GLCNHYBSONZVCV-KOLCDFICSA-N 179.238 2.149 0 40 AEAB C[C@H]1CCN(C)c2ccccc2N1 59102339 AGABNIRAYIUGKB-VIFPVBQESA-N 176.263 2.327 0 40 AEAB in-vitro C=Cc1ccc(N(C)C)nc1C 72224158 YLFNJIOBDDKDET-UHFFFAOYSA-N 162.236 2.099 0 40 AEAB C[C@@H](N)c1ccc(NC(C)(C)C)nc1 72225836 GWJMLMIWBBZADV-MRVPVSSYSA-N 193.294 2.312 0 40 AEAB CC(C)(CO)C1CCCC1 84326227 LETNLMHXIATUHI-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB in-vitro CC(C)(C)C(C)(C)CO 142059804 OCTRJUXIYWWVAR-UHFFFAOYSA-N 130.231 2.051 0 40 AEAB Cc1cncc(N[C@@H]2CCC[C@@H]2F)n1 306472819 UCSICDUSJMIXPM-DTWKUNHWSA-N 195.241 2.088 0 40 AEAB Cc1ccc(C=O)c(C)c1C 3847641 RPZOPDOUASNMNP-UHFFFAOYSA-N 148.205 2.424 0 40 AEAB Cn1cccc2nc3cccnc3c1-2 5425157 WHLQUGBZTSTFBO-UHFFFAOYSA-N 183.214 2.073 0 40 AEAB O=C(O)/C=C\c1ccnc2ccccc12 17379971 GDCNAOKZXWMIJA-WAYWQWQTSA-N 199.209 2.333 0 40 AEAB in-vitro C[C@@H](NN)C12CC3CC(CC(C3)C1)C2 19386553 HKRSGDKAZLAXLB-AAWJQDODSA-N 194.322 2.055 0 40 AEAB COc1cc(-c2ccccc2)ncn1 34129835 PNXKFXWZBRFACU-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CCCN1CSCSC1 34386291 FOGZOTQSADDCET-UHFFFAOYSA-N 163.311 2.051 0 40 AEAB CC(=O)OCc1nccc(Cl)c1C 34638767 JHTAYQLERRPGDL-UHFFFAOYSA-N 199.637 2.107 0 40 AEAB C[C@@H]1C[C@@H]1c1ccc(C(=O)O)o1 36893273 PZVUYARJEJLOEQ-RITPCOANSA-N 166.176 2.101 0 40 AEAB in-vitro CCCN(C)c1ccc(C=O)cc1 37098601 QQDXNZZRGUITHW-UHFFFAOYSA-N 177.247 2.345 0 40 AEAB CC(C)c1cc(O)ccc1C=O 39103930 NIAUHSFUZOOBGB-UHFFFAOYSA-N 164.204 2.328 0 40 AEAB in-vitro Cc1csc(Cc2ccccn2)n1 39148305 YKMZZWADKYKWAT-UHFFFAOYSA-N 190.271 2.437 0 40 AEAB CC(C)(C)CNCC1(O)CCCCC1 40493344 YJJAQWJTZFIGCY-UHFFFAOYSA-N 199.338 2.317 0 40 AEAB CCN(C1CCCCC1)[C@H]1CCNC1 42783316 KBODESKUOZBMPC-LBPRGKRZSA-N 196.338 2.003 0 40 AEAB C[C@@H](NC(=O)C1CCC1)c1ccco1 48314164 FBAQOARTYZXGQB-MRVPVSSYSA-N 193.246 2.257 0 40 AEAB Cc1ccc(C)c(-c2cn[nH]c2N)c1 49806186 VHQDCEHEHGACHJ-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB CCOc1cc(C=O)ccc1C 59202347 IFELWTOFCUUHBY-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB CCO[C@@H]1C[C@H](O)C12CCCCC2 71372483 XNSLECDIDNVTEC-VHSXEESVSA-N 184.279 2.107 0 40 AEAB in-vitro CC1([C@@](C)(O)Cc2ccncc2)CC1 87365861 IBXBFMMRBXAZPG-LBPRGKRZSA-N 191.274 2.175 0 40 AEAB in-vitro O=C1[C@H]2CC[C@H]1Cc1ccccc1C2 100455945 CMCAOQYLMULHEZ-RYUDHWBXSA-N 186.254 2.381 0 40 AEAB in-vitro COC(=O)[C@H]1[C@H]2CCC=CCC[C@H]21 100546443 FAFSGOKBSYIHAD-ILWJIGKKSA-N 180.247 2.152 0 40 AEAB CCOc1ccccc1C1(CO)CC1 257816456 BQWBXOACKFAYKU-UHFFFAOYSA-N 192.258 2.109 0 40 AEAB O=C(O)C1=CCCCc2ccccc21 367639 ZHJATQRAAIHJIH-UHFFFAOYSA-N 188.226 2.491 0 40 AEAB C[C@@H]1CCCCN1C(=S)S 1608949 SRLLDMVISOTQFV-ZCFIWIBFSA-N 175.322 2.076 0 40 AEAB in-vitro CCCCCNC(=O)C(C)(C)C 3127765 LBDCVJJWXXRYAO-UHFFFAOYSA-N 171.284 2.339 0 40 AEAB C[C@@H]1C(=O)CCN(C(C)(C)C)[C@H]1C 4127215 IIDIYWNNDKQFOZ-IUCAKERBSA-N 183.295 2.084 0 40 AEAB C[C@H](CC(C)(C)C)C(=O)O 6036131 UWXFTQSKZMNLSA-ZCFIWIBFSA-N 144.214 2.143 0 40 AEAB CC([C@@H]1CCCC1=O)[C@H]1CCCC1=O 12402961 YUCLXLUEJODABX-PBINXNQUSA-N 194.274 2.361 0 40 AEAB COc1ccc([C@@H](C)C(=O)O)cc1C 19726365 UUBCUMDLGSGJAY-MRVPVSSYSA-N 194.230 2.192 0 40 AEAB CSc1cc(F)ccc1C(=O)O 23584814 BAKNHOVGZQIGJT-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB in-vitro CCCC(=O)NC1CCC(C)CC1 33029093 SEZKJJSBWCFUEQ-UHFFFAOYSA-N 183.295 2.481 0 40 AEAB COCCN[C@H](C)C1CCCCC1 37186362 FKLMHNUOFFNTRG-SNVBAGLBSA-N 185.311 2.191 0 40 AEAB O=Cc1ccc2c(c1O)CCCC2 39387395 ADWNVCAUNIBNLZ-UHFFFAOYSA-N 176.215 2.084 0 40 AEAB CCN(C1CCCCC1)[C@@H]1CCNC1 42783315 KBODESKUOZBMPC-GFCCVEGCSA-N 196.338 2.003 0 40 AEAB C[C@H](F)c1cccc(CN)c1 85391705 YXENIUDSOGNBJR-ZETCQYMHSA-N 153.200 2.176 0 40 AEAB Cc1ccc([C@@H]2CCCC[C@@H]2O)nc1 85400078 STHBATOZMFFLHB-JQWIXIFHSA-N 191.274 2.409 0 40 AEAB Cn1nc(-n2cccc2)c2ccccc21 95215786 OGDMTPZHHYSUKH-UHFFFAOYSA-N 197.241 2.364 0 40 AEAB c1nc(C2CCC2)cs1 199356752 REYXECAOGOKWBI-UHFFFAOYSA-N 139.223 2.411 0 40 AEAB Cc1cccc(F)c1-c1cc(N)n[nH]1 1535703359 WZSIFJBUOSGPTF-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB COc1ccc(C)c(CN(C)C)c1 182967 CCFBQPPZPRKHKG-UHFFFAOYSA-N 179.263 2.065 0 40 AEAB biogenic CN1CCC(C(C)(C)C)CC1 1585343 OAQVMNQONZQCLR-UHFFFAOYSA-N 155.285 2.374 0 40 AEAB Nc1cc2c(cc1N)-c1ccccc1C2 1687570 QSXMQNGXARGLSU-UHFFFAOYSA-N 196.253 2.422 0 40 AEAB CCOC(=O)[C@H]1OC12CCCCCC2 2046186 OMIANBSJWVBEAZ-SECBINFHSA-N 198.262 2.041 0 40 AEAB C1=CCOC(c2ccccc2)OC1 4529419 DRRPAFPCDLXMFG-UHFFFAOYSA-N 176.215 2.288 0 40 AEAB in-vitro C[C@H]1CCCCN1Cc1ccncc1 32627099 DPAXLMQSSWVKQW-NSHDSACASA-N 190.290 2.456 0 40 AEAB in-vitro CC1CCC(NC(=O)[C@H]2C[C@H]2C)CC1 33029109 AEAQKGVDSZLKLM-DJRKXVOMSA-N 195.306 2.337 0 40 AEAB CCOc1ccc([C@@H](C)O)cc1OC 35626471 ZVNAREYEWGELKS-MRVPVSSYSA-N 196.246 2.147 0 40 AEAB Cc1cc(F)ccc1C[C@H](C)N 44460940 SPUZCOUJPWSYHA-QMMMGPOBSA-N 167.227 2.024 0 40 AEAB CS[C@H](C)c1ccc(C(=O)O)o1 62702059 NQEDESYRUCKLKW-RXMQYKEDSA-N 186.232 2.402 0 40 AEAB NC1(c2ccc(F)c(Cl)c2)CC1 62793446 DLPSXTWWWRHQEI-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB CCO[C@@H]1C[C@H](N)C12CCCCC2 71373239 OGVVHXLZVGXJML-VHSXEESVSA-N 183.295 2.073 0 40 AEAB in-vitro CC(C)(C)OC(=O)NCC1CCC1 82609707 IYIJVINQYQBGFU-UHFFFAOYSA-N 185.267 2.311 0 40 AEAB CC[C@@H](N)COCc1cccc(C)c1 89262637 LBJAGIHRCYYGHL-GFCCVEGCSA-N 193.290 2.249 0 40 AEAB C[C@@H]1CC[C@H](NN)c2ccccc21 96576411 MIEQBHFMKRVDOC-KCJUWKMLSA-N 176.263 2.088 0 40 AEAB C1=C[C@H]2C=C[C@H]3[C@H]1[C@@H]1[C@@H]4N=N[C@@H]1[C@H]2[C@@H]34 104289452 UARVSLBIPQYALF-AHGKPMPOSA-N 184.242 2.053 0 40 AEAB CCC(=O)OC[C@H]1C[C@H]2C=C[C@H]1C2 104365134 SUZLEUJZPDELFR-LPEHRKFASA-N 180.247 2.152 0 40 AEAB C=Cc1cccc2c1CC2 146101622 ZETZHGKAZZCCRL-UHFFFAOYSA-N 130.190 2.428 0 40 AEAB CCC[Si](C)(C)n1ccnc1 196437564 RAHYGTYWWIHSIG-UHFFFAOYSA-N 168.316 2.346 0 40 AEAB CC(C)C[C@H]1C[C@@H](OC(C)C)CN1 217856711 DOVIKHWEPMKAFB-WDEREUQCSA-N 185.311 2.188 0 40 AEAB CC(=O)[C@]1(O)C[C@@H](C(C)C)CC[C@H]1C 245239680 LOPUYORVLDMMJK-USWWRNFRSA-N 198.306 2.399 0 40 AEAB CCCCCNc1cn(C)nc1OC 256054273 VRCNXNQDKQAYCF-UHFFFAOYSA-N 197.282 2.031 0 40 AEAB CC(C)C1CC2(CC(N)C2)C1 575421900 CMXJHGZIUZUPPK-UHFFFAOYSA-N 153.269 2.160 0 40 AEAB C[Si]1(C)CC[C@@H](CC(=O)O)C1 584905878 SJJBRPAMKRCILW-ZETCQYMHSA-N 172.300 2.189 0 40 AEAB CC(C)CCC[C@@H](C)CO 1678023 RCYIBFNZRWQGNB-SECBINFHSA-N 144.258 2.441 0 40 AEAB in-vitro CNC(=O)Oc1ccc(C)c(C)c1 2038307 WCJYTPVNMWIZCG-UHFFFAOYSA-N 179.219 2.022 0 40 AEAB in-vitro CC(C)[C@@H]1CC[C@H](C)C[C@H]1N 4300892 RBMUAGDCCJDQLE-LPEHRKFASA-N 155.285 2.406 0 40 AEAB CCO[C@H](C)n1cccc1C 5592943 HPLJZWLGKRQAGF-SECBINFHSA-N 153.225 2.352 0 40 AEAB C[C@@H]1CCC[C@@]2(CCCO2)O1 14591112 XNNASGSBOJGKAZ-BDAKNGLRSA-N 156.225 2.082 0 40 AEAB CCc1cncc(CC)c1 38886796 SAVPSRHNNQVBLW-UHFFFAOYSA-N 135.210 2.206 0 40 AEAB Fc1cc(F)cc(-c2ncc[nH]2)c1 43388105 BSAZKACGQKMVRZ-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB Cc1ccc2sc(C(=O)O)nc2c1 45238153 LRUDHPLXRNMVSI-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CCCCN1CCC[C@H]1CCCO 52761807 HICTXNZGZKMWPL-NSHDSACASA-N 185.311 2.023 0 40 AEAB COC(=O)c1cc2cccc(F)c2[nH]1 58823757 BGBIZAPWDPPXGS-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB Nc1ccccc1C(F)F 77032059 VZMLDJWNYZQBHA-UHFFFAOYSA-N 143.136 2.206 0 40 AEAB in-vitro Brc1cnc2cccn2c1 95830878 LQSGLGNPKJZQBS-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB COCC1(CNCC(C)C)CCC1 96515650 OEZHTQKCAFVLFJ-UHFFFAOYSA-N 185.311 2.049 0 40 AEAB NN[C@@H](c1ccc(F)cc1)C1CCC1 104557758 WYBXAIXENGGTHG-LLVKDONJSA-N 194.253 2.130 0 40 AEAB O=C(c1cccnc1Cl)C1CC1 140464600 MEKJFWMOBPLVRG-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB c1cc(COC2CCC2)ccn1 1222124048 QJIRMWNSMRFJPT-UHFFFAOYSA-N 163.220 2.151 0 40 AEAB Cc1cc(C)c(CC(=N)N)c(C)c1 1442852 LJCUDFDOLRHFFO-UHFFFAOYSA-N 176.263 2.090 0 40 AEAB CCCOC(=O)[C@@H](C)CCC 2046617 AJYNZTLCODJWQR-QMMMGPOBSA-N 158.241 2.376 0 40 AEAB CCOC(=O)CCC[C@H]1CCCC1=O 2381220 PXEGWANUQPGSFA-SECBINFHSA-N 198.262 2.089 0 40 AEAB CCCCNC(=O)c1ccccc1F 2742227 IJILQXVYUMVRIH-UHFFFAOYSA-N 195.237 2.356 0 40 AEAB CC[C@@H](C)NC(=O)c1cccc(F)c1 5714772 IVENLJIPEOZHGI-MRVPVSSYSA-N 195.237 2.354 0 40 AEAB CCc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 20392042 SALSHFOAPVYIEB-QWRGUYRKSA-N 190.242 2.437 0 40 AEAB O=C(O)[C@@H]1CCc2cc(F)ccc2C1 20443421 WTWAMKDIUPAFRY-SECBINFHSA-N 194.205 2.015 0 40 AEAB in-vitro CCCNC(=O)c1sccc1C 33028728 ITVFATCTWAPRAL-UHFFFAOYSA-N 183.276 2.196 0 40 AEAB CCNCc1cc(F)ccc1F 36947817 JZHBSKFEBVCESD-UHFFFAOYSA-N 171.190 2.074 0 40 AEAB Clc1cc(NC2CCCC2)ncn1 40422380 OOJYMJBEWFLBDE-UHFFFAOYSA-N 197.669 2.485 0 40 AEAB Cc1cc([C@@H](C)C(=O)O)c(C)o1 40740294 VRBWDWLCLDOQOB-ZCFIWIBFSA-N 168.192 2.085 0 40 AEAB in-vitro CCCC[C@@H](CC)CON 45328482 YESCRCMTIFYLAW-MRVPVSSYSA-N 145.246 2.093 0 40 AEAB CCc1cc(N)cc(C)c1NC(C)=O 45888158 JVBNHCZXGDDTAD-UHFFFAOYSA-N 192.262 2.098 0 40 AEAB C[C@@H](N)CCc1ccc(F)cc1F 50885184 VXBZPPLZAPPEAX-SSDOTTSWSA-N 185.217 2.245 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccsc1 54588319 AHJODIBMVKYYTI-IUCAKERBSA-N 167.277 2.071 0 40 AEAB O=C(c1cccnc1)[C@H]1CCSC1 69983450 PUNSDUKLJAQBLA-VIFPVBQESA-N 193.271 2.017 0 40 AEAB CC[C@H](C)[C@H]1CCCNC1 72208068 GZLCJTRHCRKLOQ-IUCAKERBSA-N 141.258 2.032 0 40 AEAB NC1(c2cccc(Cl)c2F)CC1 96551252 LJDIWAITMBMMFC-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB Cc1ccc([S@@](C)(=N)=O)c(C)c1 118546776 YKXVPKDSAUPZTD-LBPRGKRZSA-N 183.276 2.339 0 40 AEAB COC(=O)c1cscc1C1CC1 132710090 OAXVUITXBKDPBQ-UHFFFAOYSA-N 182.244 2.412 0 40 AEAB NCC1C[C@@H]2CCC[C@H](C1)C2F 225799311 ANGOBKURUPZDPT-XWJSGITJSA-N 171.259 2.110 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1cccs1 242718248 XHDAKSVCDXTSFX-XLPZGREQSA-N 168.261 2.232 0 40 AEAB Cc1ccc(/C=C/C(=O)N(C)C)cc1 571747 SQUAGIDAZXTAJS-CMDGGOBGSA-N 189.258 2.096 0 40 AEAB CCc1[nH]nc2c1C(=O)CC(C)(C)C2 4726021 XANZTOAQZAOTIH-UHFFFAOYSA-N 192.262 2.127 0 40 AEAB Fc1ccc2cccnc2c1 5162174 XUIRHRWOJCYEDJ-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB CC(C)Nc1nc2ccccc2[nH]1 8701455 KRNAPWQWOXYDPY-UHFFFAOYSA-N 175.235 2.383 0 40 AEAB Oc1ccc2ccc3nc[nH]c3c2c1 13281671 RPDZLMLGUVJIQG-UHFFFAOYSA-N 184.198 2.422 0 40 AEAB Cc1cc(Cl)cc2c(O)n[nH]c12 14985633 QIHWOMQQJXNANI-UHFFFAOYSA-N 182.610 2.230 0 40 AEAB O=C(O)CCCC(=O)C1CCCCC1 17002046 FEHBUZYBKUOFIA-UHFFFAOYSA-N 198.262 2.391 0 40 AEAB CC(C)(C)[C@@H]1CCCC[C@H]1NN 19403891 KJLCPDATVUFYGR-RKDXNWHRSA-N 170.300 2.055 0 40 AEAB Cc1cccc([C@H]2C[C@H]2[C@@H](C)O)c1 20392025 ULKRSZQLEFDKMZ-ADEWGFFLSA-N 176.259 2.479 0 40 AEAB COc1ccc2ncccc2c1C=O 20418242 PZUATWYOXFZFIX-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB CCCC(C)(C)C(=O)OCC 32154707 XZQBNCXOWSIKEK-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB CC1(C)CC(=O)c2ccccc2N1 32303156 RWVLKDAXCNBLPV-UHFFFAOYSA-N 175.231 2.464 0 40 AEAB CCC/C=C/[C@@H]1OC[C@@H](C)O1 33844136 WMWBRDXHCMVBJG-JKKBLNIGSA-N 156.225 2.104 0 40 AEAB CCOc1cc(N)c2ccccc2n1 39246094 KJHUIQISGCUIOK-UHFFFAOYSA-N 188.230 2.216 0 40 AEAB c1cncc(COc2cccnc2)c1 39648811 XWLXMKAVBSNAPX-UHFFFAOYSA-N 186.214 2.056 0 40 AEAB O=C1CCCN(C2CCCCCC2)C1 40448564 KDFFVKCYFNUAKL-UHFFFAOYSA-N 195.306 2.374 0 40 AEAB CCSCC[C@@H]1CCCCN1 43499488 PHNVZWGWEHQJQZ-VIFPVBQESA-N 173.325 2.272 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@H]1CO 70453390 MJPDROUBWDXWKE-CMPLNLGQSA-N 176.259 2.265 0 40 AEAB CCC[C@H]1CCC[C@H](O)C1 70774144 FVBXFGIVCJUGEG-IUCAKERBSA-N 142.242 2.338 0 40 AEAB CCO[C@@H]1CCCC[C@@H]1CC(=O)O 82392215 QJTYPXVNGXVXRA-RKDXNWHRSA-N 186.251 2.056 0 40 AEAB CCCc1ncc(/C=C/C(=O)O)s1 82415600 PEZAMHVSJNVVEW-SNAWJCMRSA-N 197.259 2.193 0 40 AEAB Cc1ccnc2c(N)c(F)ccc12 85399536 QYPWZYJWDCLTTB-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB OCc1cc(F)c(F)c(Cl)c1F 91251970 HGUFDLHAHPQKOQ-UHFFFAOYSA-N 196.555 2.250 0 40 AEAB CCC(CC)n1nc(C(=O)O)cc1C 95218199 WNOFOVWDXIXMDX-UHFFFAOYSA-N 196.250 2.251 0 40 AEAB c1ccc2c3c(cnc2c1)NCCO3 115455233 QYBBZRJXSQWQHO-UHFFFAOYSA-N 186.214 2.039 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1cc(F)ccc1F 242575088 NRJMRNYOBYETKQ-CNUIFLNQSA-N 198.212 2.449 0 40 AEAB S=C(S)NCc1cccs1 164273 LBJBKHJGVXDIQZ-UHFFFAOYSA-N 189.330 2.052 0 40 AEAB Cc1cc(O)c(Cl)cc1O 1651913 LZHKJAPIYWJZKF-UHFFFAOYSA-N 158.584 2.060 0 40 AEAB Cc1cnn(-c2ccccc2)c1 5423219 ADHPAHRITFHGGD-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB C[C@@H]1CC[C@@H](CCO)C1(C)C 6031071 RKGJMEVXZSTOHA-BDAKNGLRSA-N 156.269 2.441 0 40 AEAB Cn1cccc1C(=O)c1ccccc1 6072425 YLDDGZQCRPTKIH-UHFFFAOYSA-N 185.226 2.256 0 40 AEAB c1ccc(OC[C@@H]2CCCCN2)cc1 14632437 XHTUKUBNEBMHAP-NSHDSACASA-N 191.274 2.208 0 40 AEAB Cc1ccc(C(N)=O)c2ccccc12 40545617 USINLTKVLOHPLM-UHFFFAOYSA-N 185.226 2.247 0 40 AEAB CC(C)[C@@H]1CNC(=O)c2ccccc21 58520881 RTBMWSCKGHBKAH-NSHDSACASA-N 189.258 2.170 0 40 AEAB CC(C)N1CCC[C@@H]1c1cnccn1 72356974 ZQSLCXYYKADGIK-LLVKDONJSA-N 191.278 2.022 0 40 AEAB Cc1cc(C(C)(C)C(=O)O)cs1 82393223 MSGQFNDVRHNEQU-UHFFFAOYSA-N 184.260 2.419 0 40 AEAB CC(C)[C@@H](CN)C1CCC1 84327643 OXSQJHWGRBHITM-SECBINFHSA-N 141.258 2.017 0 40 AEAB Cc1cc(C)c(N)c(F)c1 98209901 WUZMZSMQPYVTQK-UHFFFAOYSA-N 139.173 2.025 0 40 AEAB in-vitro CCCCCC(=O)[C@H]1CCCNC1 124049270 MGENFLWLUWKUGW-JTQLQIEISA-N 183.295 2.135 0 40 AEAB CC(=O)c1ccc(N)c2c1CCCC2 199544460 HDNBHPRNBAZCOW-UHFFFAOYSA-N 189.258 2.350 0 40 AEAB CCc1cc(Cl)c2cnn(C)c2n1 225814600 KMLJQWHKIQAHJA-UHFFFAOYSA-N 195.653 2.184 0 40 AEAB CSc1cc(F)c(C=O)cc1F 257965992 HMSXXTLWSPYPGV-UHFFFAOYSA-N 188.198 2.499 0 40 AEAB ClC1=CC[C@@H]2COC[C@H]2C1 494812 CHYOPPGETPVSCJ-RNFRBKRXSA-N 158.628 2.166 0 40 AEAB CCCCNCC(C)C 2035126 CCRUHKGZAQXBKC-UHFFFAOYSA-N 129.247 2.032 0 40 AEAB Cc1cccc(C)c1N[C@@H](C)C(=O)O 5161205 WMSDRWJBTDSIQR-VIFPVBQESA-N 193.246 2.188 0 40 AEAB CC(=O)OCCc1cccc(Cl)c1 5161440 AINURQUNOQXLRL-UHFFFAOYSA-N 198.649 2.446 0 40 AEAB CCC(=O)N[C@@H]1CCCC[C@@H]1C 12874407 XXVYEDZSAAYAMV-DTWKUNHWSA-N 169.268 2.091 0 40 AEAB CCCC[C@H](C(C)=O)C(=O)CC 31601534 CVOVHCRKJOVCFG-SECBINFHSA-N 170.252 2.361 0 40 AEAB Clc1ccnc(-c2ccccn2)n1 34100858 ARGBHRKAKVWOEC-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB CCOc1ccc2c(c1)C(=O)CCO2 36924220 YZTKUWPOHQJLDT-UHFFFAOYSA-N 192.214 2.051 0 40 AEAB in-vitro COCCN1CCC[C@@H]2CCCC[C@@H]21 40013619 UMRSOSLEDUQYAD-RYUDHWBXSA-N 197.322 2.287 0 40 AEAB N[C@@H]1CCNc2cc(Cl)ccc21 68575577 XGIXGPYARXCPKW-MRVPVSSYSA-N 182.654 2.155 0 40 AEAB O=C(O)[C@@H]1[C@H](c2ccccc2)C1(F)F 68577140 ZJTJSILEHUGFMC-YUMQZZPRSA-N 198.168 2.120 0 40 AEAB N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1 69851213 KLNFGQMAZRFKQP-MNOVXSKESA-N 195.237 2.005 0 40 AEAB in-vitro Cc1ccccc1C(F)(F)CN 72265804 AQWKAFXECSSGFS-UHFFFAOYSA-N 171.190 2.046 0 40 AEAB in-vitro Clc1ccc([C@]23CNC[C@@H]2C3)cc1 100006949 VLWYROJLUFPLPC-ONGXEEELSA-N 193.677 2.201 0 40 AEAB Cc1ccc(Cn2ccccc2=N)cc1 100141739 WMNNBTCUXMHSDQ-UHFFFAOYSA-N 198.269 2.324 0 40 AEAB in-vitro CC(=O)O[C@@]1(C)C[C@@H]2CC[C@@H]1C2 104254688 LTQWCELNWWDLOF-BBBLOLIVSA-N 168.236 2.128 0 40 AEAB Cc1c(C)[n+]([O-])cc2ccccc12 147353767 KDPNBESIHFNAKT-UHFFFAOYSA-N 173.215 2.090 0 40 AEAB CCOCc1ccnn1CC(C)C 408716218 KBXHHDIBDDOEEA-UHFFFAOYSA-N 182.267 2.076 0 40 AEAB NOCc1cccc(Cl)c1Cl 167853 YQTUKOHDEHVKSW-UHFFFAOYSA-N 192.045 2.384 0 40 AEAB O=C1OCC/C1=C\c1ccccc1 500030 TWDMVZSYTMJVEK-CSKARUKUSA-N 174.199 2.017 0 40 AEAB in-vitro CC1(C)C[C@H](O)c2ccccc21 2007804 JYSNWEPTBXFJSP-JTQLQIEISA-N 162.232 2.401 0 40 AEAB COCCNc1ccccc1C 2272464 FYGGESLSFBOEIL-UHFFFAOYSA-N 165.236 2.053 0 40 AEAB CCCC(=O)CCCCCC(=O)O 2378807 JCWIUYOZBLWKGW-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 2554043 GAGYDDATWSBNEG-UWVGGRQHSA-N 176.215 2.183 0 40 AEAB in-vitro COc1ccc(-c2nnc(C)o2)cc1 3165541 GHNRDIUTVGQLLK-UHFFFAOYSA-N 190.202 2.054 0 40 AEAB CC1(O)CCCCCCC1 4783008 YCICXFIRAMLYDV-UHFFFAOYSA-N 142.242 2.482 0 40 AEAB Cc1nc(C(F)(F)F)cs1 8614797 VKVKRKRGMBQYIC-UHFFFAOYSA-N 167.155 2.470 0 40 AEAB Cc1c[nH]nc1-c1ccccc1 8628592 LANBPXHLIUYXOT-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB CC1CCC(NC(=O)C2CC2)CC1 12918726 HJWUZZSVBSWKAY-UHFFFAOYSA-N 181.279 2.091 0 40 AEAB CC[C@@H](O)c1cccc(F)c1 15442995 UINJQZXICQEKRH-SECBINFHSA-N 154.184 2.269 0 40 AEAB in-vitro CO[C@H]1CCC[C@H](C)C1 19230180 YCPDYLJKHHAUBS-YUMQZZPRSA-N 128.215 2.212 0 40 AEAB in-vitro COc1ccc(CNCC2CC2)cc1 19884607 GVHXOAOGYFJSLY-UHFFFAOYSA-N 191.274 2.195 0 40 AEAB CN1CCC[C@H]2CCCC[C@H]21 32302707 AAARTTJTRNAYHQ-NXEZZACHSA-N 153.269 2.271 0 40 AEAB Cc1cccc2c1COC(=O)N2 39017410 OLJNZJBAQHWOIW-UHFFFAOYSA-N 163.176 2.057 0 40 AEAB C[C@H]1c2ccccc2C[C@H]1C(=O)O 39212716 IHSLASJHLBMFJC-OIBJUYFYSA-N 176.215 2.047 0 40 AEAB CC(C)(C)[C@H](N)c1ccccn1 52231876 OUHQNKPDMOMQIH-SECBINFHSA-N 164.252 2.128 0 40 AEAB O=C1C[C@@H]2CCNc3cccc1c32 71495124 FMXVLRBRIZTKBV-ZETCQYMHSA-N 173.215 2.172 0 40 AEAB CSc1cccc([C@H](C)O)c1 78676668 YXMYZYXSEIMZQD-ZETCQYMHSA-N 168.261 2.462 0 40 AEAB c1ccc2c(c1)CCC[C@@]21CCN1 84178800 RGNDCXKQSKQYDB-GFCCVEGCSA-N 173.259 2.212 0 40 AEAB Cc1cnc2c(N)cccc2c1 107326913 YLAVIVCVGRVZQH-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1ccc(F)cc1 143381525 DGSJYFZPAXUHCL-SWPVVBRQSA-N 179.238 2.276 0 40 AEAB COC(=O)[C@H]1CC[C@H]1c1ccccc1 217790407 HYKSBYAKIAMERH-QWRGUYRKSA-N 190.242 2.353 0 40 AEAB COC(=O)[C@H](C)c1ccc(Cl)cn1 261276785 RTMUBDBGMNPLJW-ZCFIWIBFSA-N 199.637 2.012 0 40 AEAB CC(C)(C)N1C[C@H]2C(O)=CC[C@H]2C1 521824917 YNYIXZPHSFSVEH-DTWKUNHWSA-N 181.279 2.179 0 40 AEAB C1=CCC(COc2nccs2)C1 585652352 XXVRCSFBPLFUKJ-UHFFFAOYSA-N 181.260 2.488 0 40 AEAB O[C@@H]1CC[C@H]1Oc1cccc(Cl)c1 704025857 SJJMSURTROZQNI-NXEZZACHSA-N 198.649 2.242 0 40 AEAB Cc1cnn(-c2nc3ccccc3o2)c1 1775965904 JNYPNALLXZHPPH-UHFFFAOYSA-N 199.213 2.322 0 40 AEAB CCc1cc(-c2cc(CC)on2)no1 1588240 ZRIISUPBFXQNSJ-UHFFFAOYSA-N 192.218 2.454 0 40 AEAB CCN(CC)C[C@@H]1CCCCC1=O 1696188 LTBLMYLXXFMMIY-JTQLQIEISA-N 183.295 2.088 0 40 AEAB CC1=N[C@@H](Cc2ccccc2)CO1 4975942 XFGDWXDHKJEUEA-NSHDSACASA-N 175.231 2.046 0 40 AEAB CC(C)[C@H](C)NC(=O)c1ccccc1 5285003 KKBKGTAWGJLBPR-JTQLQIEISA-N 191.274 2.461 0 40 AEAB CC[C@@H](C)C[C@H](C)NC 5922228 FEDBJCMDAJPNJY-SFYZADRCSA-N 129.247 2.031 0 40 AEAB NCCCc1c(F)cccc1Cl 11596895 PSOSGBJGAKLNTD-UHFFFAOYSA-N 187.645 2.370 0 40 AEAB O=Cc1ccc(C2CC2)s1 22201038 XTNYBMGQLIRVPS-UHFFFAOYSA-N 152.218 2.438 0 40 AEAB CC(C)c1cc(N)ccc1O 32174388 PTPRBVYPJQMBEI-UHFFFAOYSA-N 151.209 2.098 0 40 AEAB Cc1ccc(N)c2ncccc12 39119806 GCDPMULMEAVNSF-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB C[C@]1(c2ccccc2)C[C@H]1C(=O)O 49805313 YQGDRMBKFXAICH-GXSJLCMTSA-N 176.215 2.049 0 40 AEAB COCCN(C)C1CCCCCC1 58196121 ZATLDJIKDZWWSV-UHFFFAOYSA-N 185.311 2.287 0 40 AEAB CC(C)C(C)(CN)C(C)C 60053604 ZZTRKDFUKKYORR-UHFFFAOYSA-N 143.274 2.263 0 40 AEAB Clc1ccc(N2CCCC2)cn1 62465298 PMXCCYSCSKXARC-UHFFFAOYSA-N 182.654 2.335 0 40 AEAB Oc1cc(Cl)ncc1C(F)(F)F 77028311 RZEHNPDGUXPCCX-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB Cn1cc(C(C)(C)C)cc1C(=O)O 78404916 UJHLYAYKRWWCRJ-UHFFFAOYSA-N 181.235 2.021 0 40 AEAB CCc1ccc(CN)n1C(C)C 78405659 PQUIYDDISNKDAM-UHFFFAOYSA-N 166.268 2.090 0 40 AEAB CC(C)N[C@@H](C)c1cc[nH]c1 78405969 RSEKEWIHYCAYMG-QMMMGPOBSA-N 152.241 2.074 0 40 AEAB O=C1Nc2cccc(Cl)c2C12CC2 96028805 QKXWRFWOSLPTDX-UHFFFAOYSA-N 193.633 2.324 0 40 AEAB CNC[C@H](O)[C@@]1(C)CC[C@H](C)C1(C)C 103211868 GNYKHQJGTQHNQT-JBLDHEPKSA-N 199.338 2.029 0 40 AEAB CCOC(=N)CCc1ccc(O)cc1 214886496 XPGZNFOXJJSVFX-UHFFFAOYSA-N 193.246 2.339 0 40 AEAB CCNCc1ccn(C(C)C)c1 223691921 WHZZUHLEYRIUTA-UHFFFAOYSA-N 166.268 2.179 0 40 AEAB O=Cc1nn(C2CCCC2)cc1Cl 685936696 QZDZRMJKAFRSDA-UHFFFAOYSA-N 198.653 2.464 0 40 AEAB Cc1cnc(-c2ccccc2)nc1 331323 SOLSXWAKUGOABS-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB Cn1cccc1CN1CCCCC1 5425201 IDQHTZTVPDNVRE-UHFFFAOYSA-N 178.279 2.011 0 40 AEAB O[C@H](c1ccco1)c1cccs1 16945709 ZKIRRJDVJPDXNE-SECBINFHSA-N 180.228 2.423 0 40 AEAB CC[C@@H](C)[C@H](C)NC1CC1 20083085 WUJHOANSHGBYHT-SFYZADRCSA-N 141.258 2.173 0 40 AEAB in-vitro CCCCOCC(F)(F)F 34207041 OSUASOUSEXWOQS-UHFFFAOYSA-N 156.147 2.365 0 40 AEAB CC(C)C[C@H](N)C(C)(C)C 37467012 IBHYHGVDWZMMOH-QMMMGPOBSA-N 143.274 2.406 0 40 AEAB in-vitro c1ccc(NCC2CCNCC2)cc1 40397812 ZAQKQSWOMFKXGK-UHFFFAOYSA-N 190.290 2.098 0 40 AEAB COc1ccc2c(c1)[C@H](CCN)CC2 41205446 MKFQCOXFGMBPAP-JTQLQIEISA-N 191.274 2.074 0 40 AEAB in-vitro CC[C@@H](C)Oc1nccnc1Cl 43536712 JNWHAELNHGGIIC-ZCFIWIBFSA-N 186.642 2.307 0 40 AEAB in-vitro COC(=O)[C@@H]1C[C@]23CCC[C@]12CC3 103853759 GNGRRAWFNMELKJ-GDPRMGEGSA-N 180.247 2.130 0 40 AEAB CCON1C(=O)[C@@H](C)c2ccccc21 104269341 JRQKKBYNPJHPPG-QMMMGPOBSA-N 191.230 2.088 0 40 AEAB CCCCO[C@H]1CN[C@H](CCC)C1 217853783 XNVFDPPEFDNWDR-GHMZBOCLSA-N 185.311 2.334 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1ccc(F)cc1 245228848 HDAPNNIUBGXYGN-XROYCOCOSA-N 180.222 2.310 0 40 AEAB Cc1cccc(NC(=O)CC(C)C)n1 998804 YOCDEDCYUMTKBT-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB CC(C)C/C=C1/SC(=O)N(C)C1=O 1396296 STBYXQOWUMGZIT-FNORWQNLSA-N 199.275 2.242 0 40 AEAB CCCSCC 1635601 ZDDDFDQTSXYYSE-UHFFFAOYSA-N 104.218 2.150 0 40 AEAB in-vitro CCCCCC[C@H](C)NC[C@H](C)O 1717255 DISHBGSVLCFKEG-QWRGUYRKSA-N 187.327 2.316 0 40 AEAB O=C(O)/C=C/c1cncc2ccccc12 2578140 VAYIJIGCUZLGRC-AATRIKPKSA-N 199.209 2.333 0 40 AEAB in-vitro COc1cccc2cc([C@H](C)N)oc12 3705350 PFEISIOSEZWORR-ZETCQYMHSA-N 191.230 2.461 0 40 AEAB in-vitro CNCc1ccccc1OC(C)C 19776910 JPTDZISKJWSYGQ-UHFFFAOYSA-N 179.263 2.193 0 40 AEAB COCCN[C@H](C)c1cccs1 19881379 PHOLWTBFOMZGDW-MRVPVSSYSA-N 185.292 2.045 0 40 AEAB N=C(N)c1ccc(Cl)c(Cl)c1 22124065 CPEZERFURQWJFJ-UHFFFAOYSA-N 189.045 2.277 0 40 AEAB in-vitro CCC(CC)(CC)CN 34751464 ZSUSGBQRHRZDAP-UHFFFAOYSA-N 129.247 2.162 0 40 AEAB in-vitro CCCC1CCC(NC[C@@H](C)O)CC1 35112499 WOGGZJPMHAHBHL-VOMCLLRMSA-N 199.338 2.316 0 40 AEAB O=C1N=NC(=O)N1C1CCCCC1 38870031 XGMVPXIIZQTHQB-UHFFFAOYSA-N 181.195 2.327 0 40 AEAB Cc1ccccc1C[C@@H]1CCNC1 40442969 JJELETAWVRDDPP-NSHDSACASA-N 175.275 2.147 0 40 AEAB in-vitro c1csc([C@@H]2CSCCN2)c1 41203269 VLALEQCRKOSSHW-ZETCQYMHSA-N 185.317 2.126 0 40 AEAB in-vitro CCOC(=O)c1cccc(F)c1OC 47202849 QSWABSZUZCPYEL-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB CCCCN[C@@H]1CCCSC1 61570940 PJCKGYGAVGIDQL-SECBINFHSA-N 173.325 2.272 0 40 AEAB c1ccc(-c2ccc3c(c2)OCO3)nc1 66054760 DNBNCKRZDRGBLJ-UHFFFAOYSA-N 199.209 2.477 0 40 AEAB CCc1cc(O)ccc1C(C)=O 71463496 MGUAOEHHZFQJBY-UHFFFAOYSA-N 164.204 2.157 0 40 AEAB Cc1cc(-c2ccc(C)c(N)c2)[nH]n1 82530025 QYFQEUVMHBYKFO-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB FC(F)Oc1cccc(Cl)n1 91364260 MQNNYHKAEYWADV-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB in-vitro CC[C@@](C)(O)c1ccc2c(c1)OCO2 95738985 DKSCPXZPOFBPJP-LLVKDONJSA-N 194.230 2.033 0 40 AEAB C[C@]12C[C@H]3C[C@H]1CC(=O)[C@@]32C 104100431 FHHIHJMGXTYPGG-WPYKOPORSA-N 150.221 2.012 0 40 AEAB CN(C)[Si](C)(C)[Si](C)(C)C 195751526 IVTCBXOCUPSOGP-UHFFFAOYSA-N 175.424 2.170 0 40 AEAB O=c1ccc2ccc[nH]c-2c1Cl 203662797 YSEQKYRHIOQRSZ-UHFFFAOYSA-N 179.606 2.133 0 40 AEAB CNc1nc(C2CCC2)cs1 259071810 BYOFXMDBAFOMMV-UHFFFAOYSA-N 168.265 2.452 0 40 AEAB Cc1ccnc(SCC2CC2)n1 306317252 HUOFJCQGZUVHPH-UHFFFAOYSA-N 180.276 2.287 0 40 AEAB CCOc1cnc2ccc(N)cc2c1 685937194 CJNCBHNHMBMUKK-UHFFFAOYSA-N 188.230 2.216 0 40 AEAB COc1nnc(-c2ccccc2C)o1 39026 NQYUEUQFAZMWTI-UHFFFAOYSA-N 190.202 2.054 0 40 AEAB CC(C)CCC[C@H](C)NC(N)=S 2641167 AUEXUZQBMAFOBJ-QMMMGPOBSA-N 188.340 2.034 0 40 AEAB in-vitro N[C@@H](c1cccc(F)c1)C1CC1 3739118 BVAWKWBCPRVQCV-SNVBAGLBSA-N 165.211 2.236 0 40 AEAB NC(=S)CCCc1ccccc1 19272992 QYISHIDCUIUQJO-UHFFFAOYSA-N 179.288 2.295 0 40 AEAB in-vitro CCCC/C=C\CC(=O)O 20232368 IWPOSDLLFZKGOW-WAYWQWQTSA-N 142.198 2.208 0 40 AEAB Fc1cc(Cl)c(F)cn1 21991290 SWZRBNKRTCXHPT-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB in-vitro CC(C)C[C@H]1CCCC1=O 38892203 WDCXIPDRLFVWBC-MRVPVSSYSA-N 140.226 2.402 0 40 AEAB COc1cc2c(cc1OC)CCC2 39191160 UOMGGUDIXRYFOX-UHFFFAOYSA-N 178.231 2.193 0 40 AEAB Cc1c(C(=O)O)cnn1C1CCCC1 42288511 XKNSWGRCZIHPHQ-UHFFFAOYSA-N 194.234 2.005 0 40 AEAB in-vitro C[C@]1(c2ccc(F)cc2)C[C@H]1C(=O)O 49807321 JACNEHLMYZUPJD-GXSJLCMTSA-N 194.205 2.188 0 40 AEAB CC[C@@H](O)Cc1ccc(OC)c(F)c1 53784329 DQDWILJYRKHDEN-SECBINFHSA-N 198.237 2.148 0 40 AEAB CC(C)C1CCC(N[C@@H](C)CO)CC1 54554815 DXURCWOIRWLFQP-UNXYVOJBSA-N 199.338 2.172 0 40 AEAB OCCCCc1ccccc1F 70769997 VMELOOWOLHBAAD-UHFFFAOYSA-N 168.211 2.141 0 40 AEAB N[C@@H]1CCC[C@H](c2ccncc2)C1 77266500 PWZQGDPITGMNKW-WDEREUQCSA-N 176.263 2.067 0 40 AEAB C[C@@H]1[C@@H]2C[C@H](C[C@@]2(C)O)C1(C)C 102969743 WBRVSUFURREMCX-SDNRWEOFSA-N 168.280 2.440 0 40 AEAB CCCn1ccc(NCC(C)C)n1 256050232 DGMHFFBMVYEXGJ-UHFFFAOYSA-N 181.283 2.361 0 40 AEAB Clc1ccccc1-c1cnon1 953057403 VLBQOZVHZFGVQZ-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB NC[C@H](c1ccsc1)c1ccco1 1775974893 VTIFTMKZDZQCCT-SECBINFHSA-N 193.271 2.432 0 40 AEAB C[C@H]1CCCC[C@@H]1Nc1ncccn1 218474 SYOUXOZSKQYQQZ-UWVGGRQHSA-N 191.278 2.467 0 40 AEAB C[C@H]1CCCC[C@@H]1NC(=O)C1CCC1 355215 HQKHWVQFMVJVBS-ONGXEEELSA-N 195.306 2.481 0 40 AEAB O=C(O)CCCc1ccccc1S 2389586 BMULCLHAQQPWSF-UHFFFAOYSA-N 196.271 2.383 0 40 AEAB in-vitro CCCSc1nc(CCC)n[nH]1 5893876 FIHHDDMUYSUEOI-UHFFFAOYSA-N 185.296 2.259 0 40 AEAB CN(Cc1ccco1)C(=O)C1CCC1 33028179 XOLBMTPWYZVLCW-UHFFFAOYSA-N 193.246 2.038 0 40 AEAB COc1cccc([C@H]2C[C@H]2[C@H](C)N)c1 36056702 XCWKUMHYYMEJEJ-KPXOXKRLSA-N 191.274 2.146 0 40 AEAB CC[C@H](N)C1Cc2ccccc2C1 38853567 FPLRSVLVTJHGOC-LBPRGKRZSA-N 175.275 2.139 0 40 AEAB CC(C)c1cc(Cl)cnc1N 69943687 LUDLKTOMAGJVRK-UHFFFAOYSA-N 170.643 2.441 0 40 AEAB CCC[C@@H](N)C1(O)CCC(C)CC1 74280870 BPXDQIDXBCXVOZ-HSOILSAZSA-N 185.311 2.055 0 40 AEAB Oc1ccnc(Cl)c1C(F)(F)F 95761984 UCWUPUUYYNIDSL-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB C[C@H]1c2ccccc2CC[C@@H]1N 141313040 SQBPDFBRNAMLBA-KWQFWETISA-N 161.248 2.064 0 40 AEAB FC(F)c1cccc2ccnn12 575629380 UDZJRPMDUVMOHD-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB FC(F)c1ccn2nccc2c1 575629407 VZPFSVBZRPLUMR-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB CC1(C)C=Nc2cccc(C(=O)O)c21 1857775530 MHONCNTZCBMMQM-UHFFFAOYSA-N 189.214 2.378 0 40 AEAB Cc1cc(C)c(F)c(C)c1N 1706188 SEZWYQMAOWQOJD-UHFFFAOYSA-N 153.200 2.333 0 40 AEAB COC(=O)/C=C(/C)CC[C@@H]1OC1(C)C 1725777 PXUXWXTUDYATST-FUOZMLNRSA-N 198.262 2.063 0 40 AEAB CCCCC1=CCC(=O)O1 2009898 QTLGKYQQIZFPIE-UHFFFAOYSA-N 140.182 2.007 0 40 AEAB COc1ccc([C@@H](C)N)cc1Cl 3705323 AIHHKMVVBSJNNK-ZCFIWIBFSA-N 185.654 2.368 0 40 AEAB COC(=O)/C=C\C=C/c1ccco1 17109603 ZFFDTLBWKHZCIF-SPMSPBIZSA-N 178.187 2.022 0 40 AEAB CC[C@H](C(=O)O)c1cccc(OC)c1 19726414 XOLQSXQMKPXWBO-JTQLQIEISA-N 194.230 2.273 0 40 AEAB C[C@H]1CCc2c(CN)csc2C1 19754962 MAMOZWJWEDPVHV-ZETCQYMHSA-N 181.304 2.332 0 40 AEAB Cc1ccc(-c2cc(C=O)n[nH]2)cc1 20270480 DOWAMMUIMDQONE-UHFFFAOYSA-N 186.214 2.198 0 40 AEAB C[C@@H]1CCCN(C(=O)C2CCC2)C1 33023551 UGZMVIDZDCFXML-SECBINFHSA-N 181.279 2.045 0 40 AEAB Cn1c(C2CC2)nc2cc(N)ccc21 34838571 LNTJHRYKXIOPJI-UHFFFAOYSA-N 187.246 2.033 0 40 AEAB in-vitro CCC1(N)CCCCCC1 37376624 WJKBJDQVXXTCDN-UHFFFAOYSA-N 141.258 2.448 0 40 AEAB CCCCC[C@@H](C)N[C@H]1CCN(C)C1 42545152 JKYFTBWCBXJSBG-NEPJUHHUSA-N 198.354 2.249 0 40 AEAB C=Cc1ccc(=S)[nH]c1 72225685 DLQXNPGUPHJHRL-UHFFFAOYSA-N 137.207 2.387 0 40 AEAB CCOc1ccc2cc(N)cnc2c1 72226640 AXDAOHWICBJGNV-UHFFFAOYSA-N 188.230 2.216 0 40 AEAB O=C(O)c1cc2ccc(O)cc2s1 82893961 KWLDGGAFDRUFPZ-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB CNCc1csc(C)c1C 85396686 KBSCTTDGMIKSHE-UHFFFAOYSA-N 155.266 2.084 0 40 AEAB Cc1ccc([C@H]2CCCC[C@@H]2O)nc1 85400079 STHBATOZMFFLHB-PWSUYJOCSA-N 191.274 2.409 0 40 AEAB Sc1cncc(Br)c1 95931118 WTGUVGABIUXMIS-UHFFFAOYSA-N 190.065 2.133 0 40 AEAB CCC[C@@](C)(CC)P(=O)(O)O 116192904 KYKQOFKLMXZCGS-SSDOTTSWSA-N 180.184 2.133 0 40 AEAB COC(=O)c1ccn(C(C)(C)C)c1 223720378 VOXHQJMSOQMIFT-UHFFFAOYSA-N 181.235 2.030 0 40 AEAB N[C@@H]1[C@H]2CC[C@@H]1Cc1ccccc1C2 306197920 YCLLIDPFIZIHBB-ITGUQSILSA-N 187.286 2.139 0 40 AEAB CCCOCc1ccnn1C(C)C 408716366 LZKDERIDQBVTPQ-UHFFFAOYSA-N 182.267 2.391 0 40 AEAB O=C(O)CC1CC2(CCC2)C1 642876853 WLWZYGGDLMOIPM-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB C/C=C/[C@H](O)c1ccccc1 1591831 RMTAYCVXTPSMJQ-LFKJVQOCSA-N 148.205 2.296 0 40 AEAB CCCCCC(=O)COCC 1765543 LGSYULXFQRQZRH-UHFFFAOYSA-N 158.241 2.172 0 40 AEAB Cc1nc(N)c2oc3ccccc3c2n1 5477787 QKMLWXVLELXOSJ-UHFFFAOYSA-N 199.213 2.267 0 40 AEAB O=C(O)CCCCc1cccc(O)c1 14504288 CMLIEOOXQFWANJ-UHFFFAOYSA-N 194.230 2.190 0 40 AEAB endogenous,in-man C[C@@H]1CCC[C@H](NCCCN(C)C)C1 19958255 MYMABUQQEZBLRB-NEPJUHHUSA-N 198.354 2.106 0 40 AEAB CC(C)C[C@@H](C)C[C@@H](C)O 32153780 YYUGBYFBCFRGNZ-RKDXNWHRSA-N 144.258 2.440 0 40 AEAB in-vitro CCc1cccc(Cl)n1 34160764 UXLXXZQDFZQLMH-UHFFFAOYSA-N 141.601 2.297 0 40 AEAB O=C(C[C@@H]1CCCN1)c1ccccc1 34241699 SJHOOUNXLQLKHI-NSHDSACASA-N 189.258 2.011 0 40 AEAB O=c1[nH]c(-c2ccccc2F)cs1 34669942 WPBUAOKGWQBCMU-UHFFFAOYSA-N 195.218 2.243 0 40 AEAB in-vitro N[C@H](c1ccccc1)c1ccoc1 35379502 LCVVSTSZQSMUOK-LLVKDONJSA-N 173.215 2.328 0 40 AEAB in-vitro C=CC(=O)N[C@@H](C)c1ccc(F)cc1 40798217 GDKPNFVLUNRJPP-QMMMGPOBSA-N 193.221 2.189 0 40 AEAB CC[C@@H](CN)Oc1ccccc1C 43541588 KOOMSEWWGRSAIE-JTQLQIEISA-N 179.263 2.111 0 40 AEAB CNc1cc(-c2ccccc2C)[nH]n1 62667606 FHNLUZQQVKTZAM-UHFFFAOYSA-N 187.246 2.427 0 40 AEAB in-vitro C[C@@H]1Cc2ccccc21 68568768 DIIIHASDQIQOFX-SSDOTTSWSA-N 118.179 2.346 0 40 AEAB CC1(C)CC[C@](N)(C(F)(F)F)C1 87773588 XDZFNHRTWSYVEE-SSDOTTSWSA-N 181.201 2.456 0 40 AEAB C1[C@@H]2C3C4C([C@@H]12)[C@H]1C[C@H]1C4[C@H]1C[C@H]31 101048307 WXIRUUWLUXCNHW-MSCLLYDPSA-N 172.271 2.400 0 40 AEAB Oc1cc(F)cc(OCC(F)F)c1 169795933 RONZIDVMXNDTEJ-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB CCOC(=O)[C@@]12CCCC[C@H]1C2 196700328 KVTJUYZGMNWRCR-WCBMZHEXSA-N 168.236 2.130 0 40 AEAB C[C@H](F)COc1cccc(O)c1 212427759 TYSNUIVYKJWNLQ-ZETCQYMHSA-N 170.183 2.129 0 40 AEAB c1ccc(OCc2ccncc2)nc1 585655221 XIXJQRFCLIZWFA-UHFFFAOYSA-N 186.214 2.056 0 40 AEAB CCC[C@H](C)C(=O)Nc1cc(C)on1 31765 MNDZDRPDTAMSLS-ZETCQYMHSA-N 196.250 2.358 0 40 AEAB CCOC(=O)[C@@H]1CC2CCC1CC2 2570422 NSSSSLKQIAIXNW-UDNWOFFPSA-N 182.263 2.376 0 40 AEAB CC[C@H](C)C(=O)Nc1cccc(C)n1 5569105 DILNQFOKCSVIHM-QMMMGPOBSA-N 192.262 2.375 0 40 AEAB Cc1ccc(-c2cc(O)n[nH]2)cc1 5818336 IGWVDTQBIYXJIU-UHFFFAOYSA-N 174.203 2.091 0 40 AEAB Cc1cc2cc(O)ccc2o1 14488777 NDLPUCZWTPHFHN-UHFFFAOYSA-N 148.161 2.447 0 40 AEAB NCCCSC1CCCCC1 19093345 IYRIBRIAXGCUFF-UHFFFAOYSA-N 173.325 2.401 0 40 AEAB in-vitro O=C(O)[C@H](c1ccccc1)C1CC1 19726455 PYBNWSBTADSMIW-SNVBAGLBSA-N 176.215 2.265 0 40 AEAB in-vitro CSCC(=O)c1cccc(F)c1 38064052 DWRMBGOCTPZGJK-UHFFFAOYSA-N 184.235 2.371 0 40 AEAB CC(=O)[C@@H](C)C12CC(C1)C2 39068878 QBWCTAVXFSAWLR-KXNKJCORSA-N 138.210 2.012 0 40 AEAB CCc1cc2c(cc1O)CCC2=O 39952304 AERJTNCIPIXVCS-UHFFFAOYSA-N 176.215 2.084 0 40 AEAB Cc1cccnc1NCc1cccnc1 48329930 PIYXDYLEEISCHW-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CNC[C@@H](OC)c1cccc(Cl)c1 50482475 KQQPVRLLINQTLZ-SNVBAGLBSA-N 199.681 2.247 0 40 AEAB Cc1ccccc1[C@@]1(C)C[C@@H]1C(=O)O 52126782 XLHAOOLEPNMERJ-ZYHUDNBSSA-N 190.242 2.357 0 40 AEAB Cc1cc2c(cc1F)CNCCC2 57936218 XDFFOYULQSWPJI-UHFFFAOYSA-N 179.238 2.170 0 40 AEAB OC[C@@H]1C[C@@H]1c1ccc(Cl)cc1 62720210 RHLUDCBNPQCUQK-WCBMZHEXSA-N 182.650 2.436 0 40 AEAB CCCc1n[nH]cc1Br 82053203 UQFOOCAHEGPJMP-UHFFFAOYSA-N 189.056 2.125 0 40 AEAB Cc1cc(N)c2cccnc2c1F 85399643 DSBBHKXHABAQSN-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Nc1cccc2c1CCC2(F)F 212372562 BIPHLIJUOJJCNN-UHFFFAOYSA-N 169.174 2.307 0 40 AEAB in-vitro FC(F)COc1nc2ccccc2o1 585653909 AOLLRRBNNSAGIS-UHFFFAOYSA-N 199.156 2.472 0 40 AEAB Clc1ccn([C@H]2CCCCO2)n1 953057336 AEUOWZZZKITXBA-MRVPVSSYSA-N 186.642 2.236 0 40 AEAB CC[C@H](C)C(=O)Nc1ccccn1 363082 JNZKWRHJMMMXML-QMMMGPOBSA-N 178.235 2.066 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@@H](NC(N)=O)C1 1705404 HPRAFMTVRBDXCY-AEJSXWLSSA-N 198.310 2.116 0 40 AEAB Fc1ccc(-c2cc[nH]n2)c(F)c1 4348061 BQADOWRGYCGUND-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB in-vitro CC(C)c1cc(Cl)n(C)n1 4594314 XUXTVZZVQCDOKQ-UHFFFAOYSA-N 158.632 2.197 0 40 AEAB in-vitro CCCCO[C@H]1CCCCO1 4974337 HVHNQFALNKRKQY-SECBINFHSA-N 158.241 2.330 0 40 AEAB O[C@@H]1CCC2=C(C1)[C@H]1CC[C@@H]2C1 5104868 PMTGNAJHZAMDIW-HRDYMLBCSA-N 164.248 2.258 0 40 AEAB C[C@H](O)CCC(=O)c1ccccc1 6020470 BFPGHQLMXCDMGY-VIFPVBQESA-N 178.231 2.030 0 40 AEAB c1ccc2c(c1)N=NN1CCCO[C@@H]21 6576183 JFNJIKUPMHVBDO-JTQLQIEISA-N 189.218 2.420 0 40 AEAB CO/C=C\c1ccccc1 31361168 CTHJQRHPNQEPAB-FPLPWBNLSA-N 134.178 2.304 0 40 AEAB CC(=O)c1cccc2c1ccn2C 34421516 ASUMTUNMRMQBAM-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB CC(=O)[C@H]1C[C@@H]1c1ccc(C)o1 34972964 LBSTUAAXJRDIMZ-BDAKNGLRSA-N 164.204 2.281 0 40 AEAB CC[C@H](C)NCC1(O)CCCCC1 37873085 YDKXCXZSODWTLD-JTQLQIEISA-N 185.311 2.070 0 40 AEAB C[C@H](NC(=O)C1CCC1)c1ccco1 48314162 FBAQOARTYZXGQB-QMMMGPOBSA-N 193.246 2.257 0 40 AEAB CC[C@@H](O)Cc1sccc1C 58003733 OZMSUTZFTVOENH-MRVPVSSYSA-N 170.277 2.370 0 40 AEAB CC(C)Sc1nc(C(C)C)n[nH]1 58014739 OHWREEHTBMPYBL-UHFFFAOYSA-N 185.296 2.429 0 40 AEAB Cc1cccc([C@@H](N)CC(C)C)n1 82451521 PUMDKADDMHGLSU-JTQLQIEISA-N 178.279 2.436 0 40 AEAB C[C@@H]1Oc2ccccc2OC1(F)F 91252127 YWDVLLRKZRDPTO-LURJTMIESA-N 186.157 2.439 0 40 AEAB Cc1cnn(C)c1NCCC(C)C 256050908 GYKVYLGVFWQWSU-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB CCC[C@@H](C)C(=O)OCCOCC 1768448 RLWIHZFJBKQMBM-SECBINFHSA-N 188.267 2.002 0 40 AEAB CCCC/C=C/C=C/CO 2560465 NCPWFIVLKCFWSP-BSWSSELBSA-N 140.226 2.281 0 40 AEAB endogenous,in-man C=Cc1ccc2c(c1)OCO2 5158052 VWAVZAMMNJMAEM-UHFFFAOYSA-N 148.161 2.058 0 40 AEAB in-vitro CC(=O)NCc1cccc2ccccc12 5196961 SSOWOQCKTBJMET-UHFFFAOYSA-N 199.253 2.476 0 40 AEAB CCCc1cc([C@H]2CCCN2)no1 12397626 IAUIEWRFLJGUJS-SECBINFHSA-N 180.251 2.052 0 40 AEAB C[C@H]1[C@@H]2C[C@@H](CC2=O)C1(C)C 14988972 TZAXGXBLCOILBQ-FXQIFTODSA-N 152.237 2.258 0 40 AEAB COc1ccc([C@@H]2CCC[C@H]2O)cc1 15440870 HQWLALHSYXKQIB-NWDGAFQWSA-N 192.258 2.324 0 40 AEAB OCCCOc1ccc(Cl)cc1 19786137 DMCGTVJRKBBDNM-UHFFFAOYSA-N 186.638 2.101 0 40 AEAB CCNCc1ccc2ncccc2c1 20248025 LOXNOVSYOJDZIC-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB CCC(=O)CC(=O)c1ccc(F)cc1 20375450 LVQRAXMSLDVBBU-UHFFFAOYSA-N 194.205 2.378 0 40 AEAB Fc1ccc(F)c2c1CCCN2 22218320 RIYXYSCUBSCQEN-UHFFFAOYSA-N 169.174 2.323 0 40 AEAB in-vitro CC(=O)[C@H]1CCCCCCC1=O 31717234 KZODDYFBBIHFMU-SECBINFHSA-N 168.236 2.115 0 40 AEAB CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@H]1C2 34750841 ZATXHTCUZAWODK-BDAKNGLRSA-N 195.262 2.182 0 40 AEAB C=CC(=O)Nc1cccc(C(C)=O)c1 36334648 OVTGXPUNTKWYLL-UHFFFAOYSA-N 189.214 2.014 0 40 AEAB CSCC(=O)c1ccccc1F 38064064 WOLUBGRFAVSYIZ-UHFFFAOYSA-N 184.235 2.371 0 40 AEAB O[C@@H]1CC/C=C\CC/C=C\CC[C@H]1O 38654553 BHYILZSOXKSYCF-GJKCHQPJSA-N 196.290 2.175 0 40 AEAB CC(C)c1c[nH]c(=S)n1C 39240960 PXWHRKFZXYAKNC-UHFFFAOYSA-N 156.254 2.206 0 40 AEAB CN1C(=O)[C@@H]2C=C[C@@]1(C)c1ccccc12 39647275 QARGNHYGXOSRDY-MFKMUULPSA-N 199.253 2.027 0 40 AEAB NC[C@@H]1C[C@H]1c1cccc(Cl)c1 41201874 KCIZHIBGICXAIM-WPRPVWTQSA-N 181.666 2.402 0 40 AEAB CCCCCC(=O)c1ncco1 43210508 CDURLTQSHCMKHK-UHFFFAOYSA-N 167.208 2.438 0 40 AEAB CCOC(OCC)C1C2C=CC1C=C2 43503247 PGPAWFVCMLJYON-UHFFFAOYSA-N 194.274 2.374 0 40 AEAB C[C@]1(c2cccs2)C[C@H]1C(=O)O 49805768 QTSKEHPHNRHLLL-RCOVLWMOSA-N 182.244 2.110 0 40 AEAB CSc1ncc([C@H](C)N)cc1C 72221997 VEZMMCITUWSGMY-ZETCQYMHSA-N 182.292 2.132 0 40 AEAB Cc1csc2ccnc(C(=O)O)c12 74248373 GMOSVGCGBKYWNG-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB Clc1cc(C2CCNCC2)ccn1 75087271 HAZRSIMIWMNCFP-UHFFFAOYSA-N 196.681 2.202 0 40 AEAB O=C(O)c1ccc(F)c2ccncc12 82769935 ZMLXSVJDCTXDNK-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC1(C)Cc2ccccc2[C@H]1O 83859644 UOFJGMBAXPKNEU-SNVBAGLBSA-N 162.232 2.302 0 40 AEAB Cc1ccc(C2([C@H](C)O)CC2)s1 84337132 IGWOPXCJPOEHBU-QMMMGPOBSA-N 182.288 2.469 0 40 AEAB COc1cccc2sncc12 96379132 WILUPWLPVVSGHY-UHFFFAOYSA-N 165.217 2.305 0 40 AEAB C1=C[C@H]2[C@H]3[C@@H]4N=N[C@@H]3[C@@H]3[C@@H]2C=C[C@H]1[C@@H]43 104289457 UARVSLBIPQYALF-FYKVHUBJSA-N 184.242 2.053 0 40 AEAB CC(C)(C)OC(=O)N1C=COC=C1 137076354 PPCHEWTVTUSSEB-UHFFFAOYSA-N 183.207 2.196 0 40 AEAB O=C(O)C12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2F 138651528 ZNYYFXSOBGFHCN-PHKAARJASA-N 198.237 2.235 0 40 AEAB CCCCOCC(C)(F)F 138959519 AWQSMWGJVLWNEH-UHFFFAOYSA-N 152.184 2.458 0 40 AEAB COc1c(F)ccc(Cl)c1OC 307532747 NJMOCURUXSIDDQ-UHFFFAOYSA-N 190.601 2.496 0 40 AEAB CC(=O)NCC12CC(C(C)(C)C)(C1)C2 952985094 VXUGWJPKDCZIIN-UHFFFAOYSA-N 195.306 2.339 0 40 AEAB CC(C)[C@@H]1COC([C@@H]2C=CCC2)=N1 1857524219 RZLWHQYOTDRMNX-ZJUUUORDSA-N 179.263 2.406 0 40 AEAB CCCC[C@H](CC)CNCCCN 2165180 XKXKBRKXBRLPNS-NSHDSACASA-N 186.343 2.141 0 40 AEAB C[C@]1(c2ccccc2)CCC(=O)O1 2487527 JIJBMROEIDUWCW-LLVKDONJSA-N 176.215 2.239 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2CO 3846347 WREABXXKKKIEKF-WCABBAIRSA-N 168.280 2.441 0 40 AEAB C[C@@H]1C[C@@H]1[C@@H](N)c1ccccc1 19414916 BXYWWPNLOCZWIV-MIMYLULJSA-N 161.248 2.342 0 40 AEAB in-vitro COc1ccccc1[C@@H](C)CC(=O)O 20259990 UKDWWUNLNDAURT-QMMMGPOBSA-N 194.230 2.273 0 40 AEAB in-vitro Cc1csc(NC[C@H]2CCCO2)n1 21013646 VWLMRMKWLYRBMA-MRVPVSSYSA-N 198.291 2.042 0 40 AEAB CCc1ccsc1C=O 32164730 ANIABPZLKNMRLN-UHFFFAOYSA-N 140.207 2.123 0 40 AEAB C=CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1 36334922 CHSMIYCMKWULLX-WDEREUQCSA-N 193.290 2.211 0 40 AEAB CCN(C)c1ccc(C(C)=O)cc1 37078964 KOMXLIJZBSDJML-UHFFFAOYSA-N 177.247 2.345 0 40 AEAB in-vitro CC[C@H](C)NC(=O)OCC(F)(F)F 39947502 CCZXUOWSNIENSE-YFKPBYRVSA-N 199.172 2.073 0 40 AEAB O=[S@@](O)c1ccc2c(c1)CCCC2 71507360 WARYXNCBCVWWBN-UHFFFAOYSA-N 196.271 2.146 0 40 AEAB CCCNc1ccc([C@H](C)O)c(C)n1 72224251 KBRBGCKBYIDOER-VIFPVBQESA-N 194.278 2.265 0 40 AEAB COc1ccc(-c2cc(O)no2)cc1 96529644 KLPXQLKDOGQNAA-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB CC1(C)[C@H]2CCC(=O)[C@H]1C2 100356996 XZFDKWMYCUEKSS-NKWVEPMBSA-N 138.210 2.012 0 40 AEAB CCCC[C@@H]1C[C@@H](O)CN1CCC 217879438 IMTTVGTVEJDJJQ-GHMZBOCLSA-N 185.311 2.022 0 40 AEAB Cc1nc(C)c(CN2CCCCC2)[nH]1 724778384 WRVRNORBLDTQLG-UHFFFAOYSA-N 193.294 2.012 0 40 AEAB CON[C@H](C)Cc1ccc(Cl)cc1 1604320 HRVTVPQEEYVCLM-MRVPVSSYSA-N 199.681 2.422 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)CNC2 3845929 CHRAJVQLWOMYQI-SCZZXKLOSA-N 153.269 2.032 0 40 AEAB CC(C)CC(=O)Nc1cccc(N)c1 8703404 OWULSOIKCMJQRO-UHFFFAOYSA-N 192.262 2.253 0 40 AEAB Cc1cc(OCC(F)F)ccc1N 12397675 KXBBHEJLCXNUJC-UHFFFAOYSA-N 187.189 2.221 0 40 AEAB Cc1ccc(N)c(OC(C)C)c1 19479184 YKMNQNXYSAAQGR-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB CCC(CC)Nc1ccncc1N 20381616 HDNCIJPBJGEGIY-UHFFFAOYSA-N 179.267 2.264 0 40 AEAB in-vitro CCc1nnc(-c2cccc(O)c2)o1 26421438 BRICKEIGCXFQMO-UHFFFAOYSA-N 190.202 2.005 0 40 AEAB O=C(O)CCC(=O)C1CCCCC1 27622716 AIWROPDBVWQZOH-UHFFFAOYSA-N 184.235 2.001 0 40 AEAB CC(C)CC[C@H](C)CO 34079660 OBOHUKJIPIBYTA-QMMMGPOBSA-N 130.231 2.051 0 40 AEAB c1ccc(N[C@H]2CCCNCC2)cc1 39261697 SWBFERKHHLUJQP-LBPRGKRZSA-N 190.290 2.241 0 40 AEAB Cc1cccc(CCCO)c1C 44396242 WAKRZUVRHRIHCE-UHFFFAOYSA-N 164.248 2.228 0 40 AEAB CC(C)(C)[C@H]1CC[C@@H](N)C1 70621833 FTNCLUXXFWNCTL-JGVFFNPUSA-N 141.258 2.160 0 40 AEAB CC[C@H](COC)NCc1cccs1 70623750 DUSMKIQAVAOXFS-SECBINFHSA-N 199.319 2.263 0 40 AEAB O=C(O)C1(c2ccc(F)c(F)c2)CC1 71507662 BYUXTEWDOBYESO-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB C[C@]1(C(=O)O)CCc2ccccc2C1 71790770 NZWGWZMCDWLRON-LBPRGKRZSA-N 190.242 2.266 0 40 AEAB in-vitro Cc1cc(Cl)ncc1[C@@H](C)O 72225883 XXIOXQZJAWDIBV-ZCFIWIBFSA-N 171.627 2.097 0 40 AEAB CC(C)C[C@]1(C)CCCN1 85697810 FTGFJWBVQUWQHC-VIFPVBQESA-N 141.258 2.175 0 40 AEAB in-vitro CC12[C@H]3C4CC([C@@H]31)[C@@H]1[C@@H]4C12C 104283370 CLCGEAPRYLDBFV-BHRWRQPBSA-N 146.233 2.154 0 40 AEAB CC(C)Cc1ccc(C(=O)O)c(O)c1 197849742 PJBMOOPNQFOMIV-UHFFFAOYSA-N 194.230 2.289 0 40 AEAB CC(=O)[C@@]1(O)C[C@H](C(C)C)CC[C@H]1C 3846087 LOPUYORVLDMMJK-YUSALJHKSA-N 198.306 2.399 0 40 AEAB C/C=C\c1cc2c(cc1C=O)OCO2 4682975 JHEDJOQAAQOWFF-IHWYPQMZSA-N 190.198 2.261 0 40 AEAB Nc1ccc2c(c1)-c1ccc(N)cc1-2 15020917 NHKFQWGBZIMLPP-UHFFFAOYSA-N 182.226 2.498 0 40 AEAB CCN(CC)c1cc(N)ccc1C 32007229 IOUFMOLZROGOAW-UHFFFAOYSA-N 178.279 2.423 0 40 AEAB CCCCc1cncc(C(=O)O)c1 38605976 AEPNHIIWWNMKBQ-UHFFFAOYSA-N 179.219 2.122 0 40 AEAB CN(C(=O)c1ccoc1)C1CCCC1 40013205 KKPFXPHWMNKLET-UHFFFAOYSA-N 193.246 2.294 0 40 AEAB Oc1ccc(-c2ccno2)cc1 45814173 FVIYAEXWKAXWOM-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB CNC[C@H]1C[C@]1(C)c1cccs1 54589243 SQENMZMZVXIFNY-SCZZXKLOSA-N 181.304 2.245 0 40 AEAB COC(=O)c1ccc(C)c(C)c1OC 57339687 ZRZOXFUWARMLNF-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB Cc1ccc(F)cc1-c1cc(N)n[nH]1 62665947 FGSPLEGGTUCIBQ-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB CCOc1cc(C)c(C(=O)CC)cn1 72223125 AXBYQYXOMYVGOY-UHFFFAOYSA-N 193.246 2.381 0 40 AEAB Cc1ccc([C@@H](O)C(C)C)o1 72233215 FKYNKNIUJFGYFP-VIFPVBQESA-N 154.209 2.277 0 40 AEAB CC(C)(C)c1cc(O)cc(C=O)c1O 75629651 TZZLDYZCZGLIJA-UHFFFAOYSA-N 194.230 2.208 0 40 AEAB Cc1nc2ccnc(Cl)c2o1 89157503 NARSQONWZWKRCW-UHFFFAOYSA-N 168.583 2.185 0 40 AEAB in-vitro CC(C)CCN1C[C@@H](O)C[C@H]1C(C)C 242400316 AUDUTGOQFAPQCB-RYUDHWBXSA-N 199.338 2.124 0 40 AEAB OCCC1C[C@H]2CC[C@@H](C1)C2 307299054 RCAVPCJJKHPTJD-ULKQDVFKSA-N 154.253 2.195 0 40 AEAB CCCOCc1ccn(C(F)F)n1 408715156 CKMLWYZDGJMDLC-UHFFFAOYSA-N 190.193 2.205 0 40 AEAB FC(F)c1cnc(C2CC2)nc1 575629005 IBUHBVBBSXSQDZ-UHFFFAOYSA-N 170.162 2.292 0 40 AEAB C[C@]1(O)CC[C@@H]1Nc1ccccc1 1775996230 FJWDVIPOYFWLNU-QWRGUYRKSA-N 177.247 2.012 0 40 AEAB CN(C)C(C)(C)[C@@H](O)c1ccccc1 2045832 ILIOXXBOCPQOCG-NSHDSACASA-N 193.290 2.060 0 40 AEAB C[C@@H](O)CCc1ccc(N(C)C)cc1 4344052 UDQLHDHAXFJAQV-SNVBAGLBSA-N 193.290 2.066 0 40 AEAB Nc1cc(CC2CCCCC2)no1 26516032 DHYCEYGASXWBMH-UHFFFAOYSA-N 180.251 2.380 0 40 AEAB in-vitro O=C(O)CCc1ccc(Cl)s1 31893751 NAGMMCFONJGKBZ-UHFFFAOYSA-N 190.651 2.419 0 40 AEAB in-vitro C(=C1CCNCC1)c1ccccc1 34449201 QMQNIKYRPSFQKB-UHFFFAOYSA-N 173.259 2.453 0 40 AEAB in-vitro CC(C)c1cc(N)n(C(C)C)n1 39281553 FBIFHDGLVAFHRY-UHFFFAOYSA-N 167.256 2.170 0 40 AEAB in-vitro Sc1ccc([C@H]2CCCCN2)cn1 72217014 YFWWGICLYXLGHL-SECBINFHSA-N 194.303 2.185 0 40 AEAB CCCCN[C@H](C)c1cc[nH]c1 78406036 JUVJEFFWRFJMAJ-SECBINFHSA-N 166.268 2.465 0 40 AEAB CC(C)Oc1cccnc1F 87542378 GHLNXEPVSCHMAC-UHFFFAOYSA-N 155.172 2.008 0 40 AEAB CC[C@H](O)Cc1ccc(C)s1 96543494 QZGSECBRMJFHKR-QMMMGPOBSA-N 170.277 2.370 0 40 AEAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2 100260242 SJULXDNAWKQQEV-YDRMRZIKSA-N 198.237 2.380 0 40 AEAB O[C@@]1(c2ccccc2)C[C@H]2C=C[C@H]1C2 104145711 FKVIKTMLTIPULX-WCFLWFBJSA-N 186.254 2.470 0 40 AEAB COC(=O)Cc1c(C)cccc1Cl 118753054 BANQHGUVFPHVIH-UHFFFAOYSA-N 198.649 2.364 0 40 AEAB FC(F)(F)[C@@H]1CCCCO1 140539059 RCDPRHPVWJZQEX-YFKPBYRVSA-N 154.131 2.118 0 40 AEAB O=[N+]([O-])CCCCOc1ccccc1 150231891 IWRAZEGYTYPSRT-UHFFFAOYSA-N 195.218 2.122 0 40 AEAB Cc1cccnc1O[C@@H]1CCSC1 585653870 AJNSNWIQQQNPPF-SECBINFHSA-N 195.287 2.274 0 40 AEAB Cc1cc(COC2CCC2)no1 1222973966 IWRHQBYXCBEQJX-UHFFFAOYSA-N 167.208 2.052 0 40 AEAB O=C(CCC1CCCC1)NC1CC1 1480318 JRPSKSCWLRRXEW-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C 1672059 MNYARIILPGRTQL-PSASIEDQSA-N 191.230 2.198 0 40 AEAB CC[C@H](NC)c1cccs1 1675324 NDQQWHSXKZBZFJ-ZETCQYMHSA-N 155.266 2.419 0 40 AEAB CCC(=O)Oc1ccc(C)cc1 1687376 YFHVPIIQKCJXMO-UHFFFAOYSA-N 164.204 2.310 0 40 AEAB Fc1cccc2c1NCCC2 12505676 WJHPXUGHFGUTHI-UHFFFAOYSA-N 151.184 2.184 0 40 AEAB in-vitro C[C@@H]1C[C@H]1C(=O)Nc1ccccc1 12975035 BCXSTAHNWKWQEX-PSASIEDQSA-N 175.231 2.281 0 40 AEAB Cc1ccc2cnccc2c1N 32501165 XNKLDBHXRXKNOR-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB C=CC(=O)Nc1cc(F)ccc1C 36334123 ZAIURPIJXWPYMO-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB in-vitro Fc1ccc(-c2ncc[nH]2)cc1F 37974139 MAWVUWSQZYBXBX-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB CNC[C@H]1C[C@H]1c1cccc(C)c1 54588308 HHEGRLGQMVFFGO-NEPJUHHUSA-N 175.275 2.318 0 40 AEAB CC(C)O[C@H]1CCCCCC[C@H]1N 62711988 YKXNQIMFVMXFHC-MNOVXSKESA-N 185.311 2.462 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 62713995 JYBMGPAFOYLXTI-JMOVZRAMSA-N 198.212 2.449 0 40 AEAB O=Nc1cc(F)cc(F)c1O 64220250 XVUNTDGFZSXWFG-UHFFFAOYSA-N 159.091 2.068 0 40 AEAB c1ccc(Cc2cccnc2)nc1 78420219 PXXQYNLVCBLWDH-UHFFFAOYSA-N 170.215 2.067 0 40 AEAB N[C@@H](c1ccnc(Cl)c1)C1CC1 104528179 BIRRNNURRYIDRN-SECBINFHSA-N 182.654 2.145 0 40 AEAB in-vitro C[C@H]1CSC(=S)S1 1672019 OVMVMMNHNMZUAS-VKHMYHEASA-N 150.293 2.140 0 40 AEAB OCCCCCNC1CCCCC1 1685563 BSROCISYJDVIRI-UHFFFAOYSA-N 185.311 2.071 0 40 AEAB Cc1ccc([C@H](C)O)cc1C 2009917 WTTSQZZOTXFJJG-VIFPVBQESA-N 150.221 2.357 0 40 AEAB in-vitro c1cncc(-c2ccc[nH]2)c1 13208435 CBTWKRLUNDZXIF-UHFFFAOYSA-N 144.177 2.077 0 40 AEAB biogenic,in-vitro OC[C@H]1CCCc2ccccc21 34621841 LBARXHIIOCOWOG-SNVBAGLBSA-N 162.232 2.099 0 40 AEAB in-vitro O=C(c1ccc2c(c1)CCO2)C1CC1 36942100 KNCJVYZABJZIMF-UHFFFAOYSA-N 188.226 2.214 0 40 AEAB O=C1C[C@H]2C=C[C@@H]1c1ccccc12 39237305 NHAOLWOGCMUCPT-LDYMZIIASA-N 170.211 2.396 0 40 AEAB COCc1cccc2sc(N)nc12 49509660 JKVJADAMNCFLFD-UHFFFAOYSA-N 194.259 2.025 0 40 AEAB in-vitro CCn1c(C)cc(/C=C/C(=O)O)c1C 82588690 NYCCVWSSZWKGSC-AATRIKPKSA-N 193.246 2.223 0 40 AEAB NCC1CC(c2cccc(F)c2)C1 83964068 PMGVGZPKQVPSGD-UHFFFAOYSA-N 179.238 2.278 0 40 AEAB c1ccc([C@H]2CCNCCS2)cc1 90397210 SLJMKZMLABEZRD-LLVKDONJSA-N 193.315 2.454 0 40 AEAB N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1c1ccccc1 242677016 SVBHPJJITICONB-IRCOFANPSA-N 173.259 2.137 0 40 AEAB CCNCCCC1CC(C)C1 242701723 WMHOZPZZGTVKGP-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB CC(C)(C)OC(=O)NC1=C(F)C1 1560408676 PVJVFZLOVOCJTP-UHFFFAOYSA-N 173.187 2.096 0 40 AEAB Cc1cc(C)c(CCN)cc1C 1688168 YXHQCTYIPCCUFC-UHFFFAOYSA-N 163.264 2.113 0 40 AEAB C[C@@H]1Cc2cccc3ccc(=O)n(c23)C1 1700602 RABUYERHZDHHIT-SECBINFHSA-N 199.253 2.194 0 40 AEAB CCCC(N)(CC)CC 2002537 IZEJQGRHGSWGDZ-UHFFFAOYSA-N 129.247 2.304 0 40 AEAB Cc1cccc(C)c1O[P@](C)(N)=O 3177078 OACAYLFZBCIGMO-CYBMUJFWSA-N 199.190 2.464 0 40 AEAB CCOC(=N)COc1ccc(F)cc1 5644397 BGPIUTUCKVHOCU-UHFFFAOYSA-N 197.209 2.218 0 40 AEAB O=C1Oc2cccc3cccc1c23 5846157 QGYVYNJHKNNLFL-UHFFFAOYSA-N 170.167 2.372 0 40 AEAB in-vitro COc1c(C)cc(Cl)cc1C=O 14628668 QRDUVWFODLIEOK-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB CCOC(=O)CCC[C@@H]1CCCC1=O 32228526 PXEGWANUQPGSFA-VIFPVBQESA-N 198.262 2.089 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2C(=O)O)s1 37381087 FQKROEPGEPPLKM-RQJHMYQMSA-N 182.244 2.245 0 40 AEAB COc1ccccc1C[C@@H](N)C(C)C 38129563 YCSNFYGHNPNIFT-LLVKDONJSA-N 193.290 2.221 0 40 AEAB in-vitro COCCN1CC[C@H]2CCCC[C@@H]2C1 40013581 ONJXZURCAZCUNG-VXGBXAGGSA-N 197.322 2.145 0 40 AEAB CCN(CC)Cc1cccc(C=O)c1 45206505 SRXFBJKRSBVIKF-UHFFFAOYSA-N 191.274 2.341 0 40 AEAB C[C@H](CN)Sc1ccccc1 49934293 GEWLMDUFZJLYOD-MRVPVSSYSA-N 167.277 2.126 0 40 AEAB in-vitro Cc1ccc(-c2nnc(O)o2)cc1C 70030517 IKIUWQUBSVUNSN-UHFFFAOYSA-N 190.202 2.059 0 40 AEAB O[C@H]1CCCCC12SCCS2 71255979 HFWQIZKYRHLNNF-ZETCQYMHSA-N 190.333 2.098 0 40 AEAB Sc1ncccc1[C@@H]1CCCCN1 72217073 LGDZDFZRDILVFT-VIFPVBQESA-N 194.303 2.185 0 40 AEAB C[C@@H](N)C1CCCCCC1 82409847 HUDZCDVZYRHSNT-MRVPVSSYSA-N 141.258 2.304 0 40 AEAB in-vitro Brc1cc(C2CC2)on1 85223438 IMMQVQUMVWCNKN-UHFFFAOYSA-N 188.024 2.315 0 40 AEAB Cc1cc(C(=O)O)c(C(F)F)o1 96308332 OOUACQZWVHBODH-UHFFFAOYSA-N 176.118 2.224 0 40 AEAB O=C(O)[C@@H]1[C@H]2C=Cc3ccccc3[C@@H]21 104188950 OTXCMHYEZWZTPS-GARJFASQSA-N 186.210 2.128 0 40 AEAB CC(C)n1cnc2c(Cl)cnnc21 149986876 XNFFKHFBLRVIPS-UHFFFAOYSA-N 196.641 2.061 0 40 AEAB C#Cc1cc2ncnc(Cl)c2s1 166629154 WHMPBCONOBJDQC-UHFFFAOYSA-N 194.646 2.326 0 40 AEAB Cc1nc(N)c2ccccc2c1C 201586349 PQEMODPCGNCSBJ-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)N 248091210 VJWUPQYVKKINMS-NRPADANISA-N 153.269 2.160 0 40 AEAB in-vitro O=C(O)C1(CCC(F)F)CCC1 585670020 YMPZXZQJYUIYRM-UHFFFAOYSA-N 178.178 2.287 0 40 AEAB ClNc1ccccc1 1556464 KUDPGZONDFORKU-UHFFFAOYSA-N 127.574 2.252 0 40 AEAB CCCC(=O)N1[C@@H](C)CC[C@@H]1C 1732446 PODLTVKZORJARV-IUCAKERBSA-N 169.268 2.186 0 40 AEAB Cc1ccccc1NC(C)(C)C(=O)O 4244885 BGPKMWAGWPGAQM-UHFFFAOYSA-N 193.246 2.270 0 40 AEAB CCCCCCN(C)C(=O)CC(C)=O 5417957 MRMLJFNOPIITRP-UHFFFAOYSA-N 199.294 2.004 0 40 AEAB CCn1c(C)ccc1C 5688645 WIXUFIYVGRNTDD-UHFFFAOYSA-N 123.199 2.125 0 40 AEAB C(=C\c1csnn1)\c1cccnc1 8653156 LWMHWAZGHSVFTL-ARJAWSKDSA-N 189.243 2.104 0 40 AEAB FCCCOc1ccccc1 34195782 OOVGEQKGNZFBTR-UHFFFAOYSA-N 154.184 2.425 0 40 AEAB O[C@@H](C1CCCCC1)C(F)(F)F 34599416 WDWKMZMIJJTUES-ZETCQYMHSA-N 182.185 2.490 0 40 AEAB CC(C)CC[C@H](C)C(=O)O 40377476 ASAHZDPKCCONIV-ZETCQYMHSA-N 144.214 2.143 0 40 AEAB CO[C@@H]1CCC[C@H]2[C@@H](C)[C@]21C 43761694 OFORFRANHRGUFV-UTINFBMNSA-N 154.253 2.458 0 40 AEAB Clc1cc(OC2CCCC2)ncn1 48630949 DQHCEDCSEAGFRM-UHFFFAOYSA-N 198.653 2.451 0 40 AEAB Cc1ccc([C@H]2CCNC2)c(C)c1 49805262 XYJJNJMGKPBTGD-NSHDSACASA-N 175.275 2.380 0 40 AEAB C[C@@H](CN)Sc1ccccc1 49934292 GEWLMDUFZJLYOD-QMMMGPOBSA-N 167.277 2.126 0 40 AEAB in-vitro O=Cc1ocnc1-c1ccccc1 58518515 LJBFWJXGXYGMPU-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB CN[C@H](C)/C=C/c1cccc(F)c1 70453015 BXAIBTATHUILEA-XCODYQFDSA-N 179.238 2.447 0 40 AEAB c1ccc2c(c1)N[C@@H]1CCC[C@@H]1O2 70453816 XCJFFHGRLRGBQD-KOLCDFICSA-N 175.231 2.412 0 40 AEAB CCCC[C@H]1CC[C@@H](N)C1 70636750 NWCYLFJZMWUTIF-DTWKUNHWSA-N 141.258 2.304 0 40 AEAB C=Cc1cnc(OCC)cc1C 72223139 LJQYJXFDMVKXNC-UHFFFAOYSA-N 163.220 2.432 0 40 AEAB CSc1cccc([C@@H](C)O)c1 78676670 YXMYZYXSEIMZQD-SSDOTTSWSA-N 168.261 2.462 0 40 AEAB CC(=O)NCc1ccc2ccccc2c1 80344216 SLXAJIQGEKOMMT-UHFFFAOYSA-N 199.253 2.476 0 40 AEAB C[C@H]1C[C@@H](C)C[C@H](CO)C1 251797940 GEVHTUNKMMCORO-BRPSZJMVSA-N 142.242 2.051 0 40 AEAB F[C@@H]1CCC[C@@H]1Nc1ccccn1 307085273 MEEGZJLHSWLULV-BDAKNGLRSA-N 180.226 2.384 0 40 AEAB Cc1ccc2c(C)cc(=O)[nH]c2c1C 421082 QRSYDKNRNVBMFQ-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB biogenic,in-vitro Oc1c[nH]c(-c2ccccc2)c1 2526390 BMJFHUYFKGXBCA-UHFFFAOYSA-N 159.188 2.387 0 40 AEAB in-vitro COc1ccc([C@H]2C[C@@H](C)CN2)cc1 3704280 FOJLQBWDUYARSL-BXKDBHETSA-N 191.274 2.366 0 40 AEAB in-vitro CCO[C@@H]1C=CCCC1 5085522 DOSFUALYLORAFN-MRVPVSSYSA-N 126.199 2.132 0 40 AEAB C=COCC(F)(F)C(F)F 5157938 ULEAHVRSLJRGPK-UHFFFAOYSA-N 158.094 2.047 0 40 AEAB O=C1C[C@@H]2C[C@H]1[C@@H]1CCC[C@@H]21 13757211 OMIDXVJKZCPKEI-MAUMQABQSA-N 150.221 2.012 0 40 AEAB CCOc1ccccc1[C@H](N)CC 22213433 LOOPRHOZPKBHTR-SNVBAGLBSA-N 179.263 2.495 0 40 AEAB in-vitro COc1ccc(Cl)cc1CN(C)C 32751293 NBVDCYQRNKTQMJ-UHFFFAOYSA-N 199.681 2.410 0 40 AEAB O=C1c2ccccc2CC[C@@H]1F 33961465 LUGDFJYIDIDZRJ-VIFPVBQESA-N 164.179 2.154 0 40 AEAB COc1ccccc1CC(=O)C(C)C 38126634 XHWFYOOTFGORBO-UHFFFAOYSA-N 192.258 2.463 0 40 AEAB in-vitro Cc1cc(Cl)c(C(=O)O)s1 39296111 BVJIMVUEBVROJS-UHFFFAOYSA-N 176.624 2.408 0 40 AEAB OCCCNc1ccc(Cl)cc1 41579643 HWZJUJOEYKRDBK-UHFFFAOYSA-N 185.654 2.134 0 40 AEAB S=c1[nH]ccnc1N1CCCCC1 45918651 QPVMVKXBNSTUGH-UHFFFAOYSA-N 195.291 2.129 0 40 AEAB Cc1ccnn1-c1c(F)cccc1F 75148789 FYEOOJORIUMMJX-UHFFFAOYSA-N 194.184 2.459 0 40 AEAB Cc1nc2c(C=O)cccc2s1 76602159 STUWJEOURRVHTK-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB O=C1CCNc2ccc(Cl)cc2N1 76637095 UVRJYVZLBHBAFL-UHFFFAOYSA-N 196.637 2.094 0 40 AEAB in-vitro Cc1ccc(F)cc1C[C@H](C)O 96543449 LGRJSFVTCLTHAG-QMMMGPOBSA-N 168.211 2.057 0 40 AEAB Nc1cccc2c1[C@H]1CC[C@H]2O1 100154608 JHILHWLHCSISQQ-RKDXNWHRSA-N 161.204 2.175 0 40 AEAB CC(C)c1noc(-c2cscn2)n1 200358488 OZJNSPVNWWDMBN-UHFFFAOYSA-N 195.247 2.317 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1cc(F)ccc1F 242750367 ZNUWJTXZLSUADO-CNUIFLNQSA-N 197.228 2.416 0 40 AEAB c1cc(Nc2ccncc2)ccn1 135825 KDWIKPVYQSPYIX-UHFFFAOYSA-N 171.203 2.220 0 40 AEAB O=C(O)CSCc1ccsc1 2008709 DSWBMKLXQKVTDK-UHFFFAOYSA-N 188.273 2.066 0 40 AEAB in-vitro C[C@@H](N)c1cccc(-n2cccc2)c1 2732076 MRPLWYVUULIYMY-SNVBAGLBSA-N 186.258 2.497 0 40 AEAB in-vitro CC1(C)OC(=O)C[C@@H]1c1ccccc1 4990969 CULAWTLHZMUYLR-SNVBAGLBSA-N 190.242 2.496 0 40 AEAB O=C(O)C1[C@H]2CCCCCC[C@@H]12 5201755 XUKCHICEVHGMOO-JVHMLUBASA-N 168.236 2.287 0 40 AEAB CCCCCCNCC 20143664 WSTNFGAKGUERTC-UHFFFAOYSA-N 129.247 2.176 0 40 AEAB COc1ccc(C)c2c1NCCC2 22215034 DQAJTBHMPZTUNX-UHFFFAOYSA-N 177.247 2.362 0 40 AEAB in-vitro Cc1cc(S)cc(C)c1O 31430796 IEQAUACQFUWVAH-UHFFFAOYSA-N 154.234 2.298 0 40 AEAB CCC(=O)c1ccc(F)c(N)c1 32006429 JOLWIWCCZAQPMU-UHFFFAOYSA-N 167.183 2.001 0 40 AEAB O=C(O)C[C@@H]1CCc2ccccc2C1 34076211 NDIOUAVQWJEYHA-SECBINFHSA-N 190.242 2.266 0 40 AEAB in-vitro CCNc1nnc(C)c2ccccc12 35121135 LJPOAWCOWJDEGW-UHFFFAOYSA-N 187.246 2.370 0 40 AEAB in-vitro CC1CCN([C@H]2CCCC[C@@H]2O)CC1 37490765 YLERZJFQDSMEON-RYUDHWBXSA-N 197.322 2.022 0 40 AEAB CCc1cccc(CC)c1NC=O 39319967 ZVEPYIWOJSDVMX-UHFFFAOYSA-N 177.247 2.380 0 40 AEAB Fc1cccc2ncsc12 45236321 WHAZFZGBTVVVMI-UHFFFAOYSA-N 153.181 2.435 0 40 AEAB Nc1ccccc1CC(F)(F)F 71372385 OESMBUMMTXSJRB-UHFFFAOYSA-N 175.153 2.374 0 40 AEAB in-vitro Cc1occc1C(=O)[C@@H]1CCCC1=O 105748121 RHLRAROVSOBBBC-SECBINFHSA-N 192.214 2.140 0 40 AEAB CCN[C@@H]1[C@H]2C[C@H]3[C@H]1[C@@]3(CC)C2 245380746 JXABZUKPGATLHK-DAWVFNFOSA-N 165.280 2.031 0 40 AEAB CC(=O)c1c(C)cc(C)nc1C 1700394 RKNKTACHKMTWTD-UHFFFAOYSA-N 163.220 2.209 0 40 AEAB in-vitro Cc1[nH]c2cccc(C(=O)O)c2c1C 4714320 VTXBJGJIEFCAFN-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB C[C@H]1CCCCN1Cc1cccnc1 4926312 BWJRILXWXJBZGL-NSHDSACASA-N 190.290 2.456 0 40 AEAB CCCNCc1ccc(C)o1 19514571 VZWAFXJLGBCIRK-UHFFFAOYSA-N 153.225 2.088 0 40 AEAB O=C(O)[C@@H](c1ccccc1)C1CC1 19726456 PYBNWSBTADSMIW-JTQLQIEISA-N 176.215 2.265 0 40 AEAB in-vitro CC(C)(C)c1cscn1 32154427 FNHWFALBBBUBGY-UHFFFAOYSA-N 141.239 2.441 0 40 AEAB CCC(=O)Cc1cccs1 38125298 BSWRJPXNNQMGSO-UHFFFAOYSA-N 154.234 2.270 0 40 AEAB in-vitro Oc1c(F)cccc1C1CC1 39125657 QRBHRTFDDOMSCJ-UHFFFAOYSA-N 152.168 2.409 0 40 AEAB Fc1cc(F)c2c(c1F)CCCN2 61093776 GRSFRMAHHGMYFW-UHFFFAOYSA-N 187.164 2.462 0 40 AEAB Cc1ccc(N[C@@H]2CCOC2)cc1 70964188 PVRZEELRKQXMCM-LLVKDONJSA-N 177.247 2.196 0 40 AEAB CC(C)N1CCCC[C@H]1c1cc[nH]n1 72356967 CGZAAWZWKCNTBD-NSHDSACASA-N 193.294 2.345 0 40 AEAB O=C(O)c1cc(OC(F)F)cs1 85656692 TVPAJEBAKYOIBU-UHFFFAOYSA-N 194.158 2.048 0 40 AEAB CC(=O)[C@@H]1C[C@@H](C(C)C)CCC1=O 107639842 UEMHJLQEPJICIC-UWVGGRQHSA-N 182.263 2.217 0 40 AEAB CCOC(=O)c1csc(S)c1 125809100 MMBFGVYNMPPBIV-UHFFFAOYSA-N 188.273 2.214 0 40 AEAB C[C@]1(O)CC[C@@H]1N[C@H]1CC[C@H](C)CC1 1772715881 KQORNXVAWMRPRQ-BJDJZHNGSA-N 197.322 2.068 0 40 AEAB CC(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 3898583 PNZAEYAVGJMPAY-FOGDFJRCSA-N 195.306 2.337 0 40 AEAB CC(C)C(=O)N(C)Cc1ccsc1 12953325 LIOHEGXESFQGRE-UHFFFAOYSA-N 197.303 2.363 0 40 AEAB c1ccc2c(c1)OCCS2 38892332 NHSOOAWURRKYMM-UHFFFAOYSA-N 152.218 2.171 0 40 AEAB in-vitro CC1(C)O[C@H]1COc1ccccc1 39274418 VVCQAJNBXTXMEF-JTQLQIEISA-N 178.231 2.243 0 40 AEAB Cc1cc(Cl)ccc1NCCO 41127692 RLTSFWJJZXHEIU-UHFFFAOYSA-N 185.654 2.053 0 40 AEAB C=C/C=C(\C=C/C)[C@](CC)(CO)NC 95532021 PEMLBAXSWHIHQQ-HVKURLNASA-N 195.306 2.035 0 40 AEAB Cc1nccc2cc(C=O)ccc12 95631044 PTTMFEAVOCMRCB-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CC(C)(C)c1cncc(Cl)n1 95756135 KLPJTUKPBDDGKW-UHFFFAOYSA-N 170.643 2.428 0 40 AEAB in-vitro CC1(C)[C@@H]2Cc3nocc3[C@@H]1C2 100750979 GRGXIBOBMHBUAQ-XPUUQOCRSA-N 163.220 2.360 0 40 AEAB CCc1ccc2cnc(N)cc2c1 199564571 BYPZDTNLCBVHPY-UHFFFAOYSA-N 172.231 2.379 0 40 AEAB Nc1ccc2c(c1)CCC2(F)F 212372461 ROUOKQCEZGQIIF-UHFFFAOYSA-N 169.174 2.307 0 40 AEAB C[C@@H]1CCC[C@@H](C)N1C[C@H]1CCCN1 227648330 IKSMAKBWWFHGQO-IJLUTSLNSA-N 196.338 2.001 0 40 AEAB Cc1c[nH]c2cc(F)ncc12 953064965 SOKAXVPJCASFJS-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CO/C([O])=C(/N)c1ccccc1Cl 1560410660 AYTNLYOVTZMEAV-UHFFFAOYSA-N 198.629 2.002 0 40 AEAB Cc1ccccc1NC(=O)C1CC1 362795 QCVWZNWTAWSEOC-UHFFFAOYSA-N 175.231 2.344 0 40 AEAB Nc1c(Cl)nnc(Cl)c1Cl 967313 NUGBPWSBRRGGKD-UHFFFAOYSA-N 198.440 2.019 0 40 AEAB in-vitro O=C1CCCN1c1ccc(F)cc1F 1399817 RSNYNWHBSFFLEW-UHFFFAOYSA-N 197.184 2.092 0 40 AEAB CO[C@@H](C)c1ccccc1 1670058 PLKSMSKTENNPEJ-QMMMGPOBSA-N 136.194 2.394 0 40 AEAB O=C(c1ccccc1)[C@@H](F)CF 5225196 KMGVKQZXPVSUND-QMMMGPOBSA-N 170.158 2.177 0 40 AEAB Fc1ccc(Cl)c2[nH]ncc12 14986075 PBIXHDNEONVWJP-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CCC(CC)c1ncc[nH]1 15881824 FPLOWPOUHNRUMN-UHFFFAOYSA-N 138.214 2.313 0 40 AEAB CSC(=N)NC1CCCCC1 16911548 TYHIPSKWOYKDIO-UHFFFAOYSA-N 172.297 2.206 0 40 AEAB CCc1c(C=O)c(C)n(CC)c1C 22122143 BNSWGVFIRMNRFI-UHFFFAOYSA-N 179.263 2.500 0 40 AEAB Cc1cc(C)cc(O[C@@H](C)CO)c1 41201379 ZWNAEFZELHPLLH-JTQLQIEISA-N 180.247 2.063 0 40 AEAB Cc1nccc(NCc2ccccc2)n1 45921695 FZQDYAJWIXMREZ-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB COC[C@H](C)Nc1cccc(OC)c1 53172335 OBSMKYMWVDEPQA-VIFPVBQESA-N 195.262 2.142 0 40 AEAB NC[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 54561728 TYTVBWPXIREWOF-JGVFFNPUSA-N 183.201 2.027 0 40 AEAB CNC[C@H]1C[C@@]1(C)c1cccs1 54589245 SQENMZMZVXIFNY-PSASIEDQSA-N 181.304 2.245 0 40 AEAB Clc1ccc([C@@H]2CCCN2)cn1 72193301 YOYXVEPGHYBZAB-QMMMGPOBSA-N 182.654 2.160 0 40 AEAB CCN(CC)c1cc(C)c(C=O)cn1 72221142 PDUHMPTWDJNYMH-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB CCCCn1cc(C=O)cc1C(C)=O 78404345 ZLIMUOIHMVSYSC-UHFFFAOYSA-N 193.246 2.303 0 40 AEAB C[C@]1(Cc2ccccc2)CCCN1 84248166 XQGZBKZGCLUJKN-GFCCVEGCSA-N 175.275 2.371 0 40 AEAB in-vitro Cc1csc(/C=C/C(=O)O)c1 84766635 CXPDJQZSEXRKDU-NSCUHMNNSA-N 168.217 2.154 0 40 AEAB CCNc1ncc(Cl)cc1F 86710124 UYGDDYQJADQVDL-UHFFFAOYSA-N 174.606 2.306 0 40 AEAB Clc1cnc(NC2CCC2)nc1 93538069 OXXSQIVLIUJUJI-UHFFFAOYSA-N 183.642 2.094 0 40 AEAB Oc1cnn(CC2CCCCC2)c1 163083324 QBQQVHFECKPAMI-UHFFFAOYSA-N 180.251 2.169 0 40 AEAB C[Si](C)(C)c1ccccc1F 195790665 NVTNGGKVRVPJDW-UHFFFAOYSA-N 168.287 2.371 0 40 AEAB CC(C)(F)c1ccc(N)o1 252499596 SCFIHIMZWXLPRB-UHFFFAOYSA-N 143.161 2.066 0 40 AEAB NC[C@@H]1CCC[C@@H](OC(F)(F)F)C1 953075481 JQJPUXVNCARTEE-RNFRBKRXSA-N 197.200 2.040 0 40 AEAB CC(C)[N+]1=C[C@H]2CCC[C@@H](C2)C1 1609964 VNLFIFJCQMZIPB-QWRGUYRKSA-N 166.288 2.298 0 40 AEAB CCONC(=O)Nc1ccc(C)cc1 2699764 RNQXNXOLWBSVHK-UHFFFAOYSA-N 194.234 2.068 0 40 AEAB CCCC[C@@]1(O)C[C@H](C)N(C)C[C@@H]1C 4611543 PPZFTLDTFSBLGL-SDDRHHMPSA-N 199.338 2.268 0 40 AEAB CCOC(=O)C[C@@H](C)SCC 33610288 JMXMTQDOJYBDSL-SSDOTTSWSA-N 176.281 2.081 0 40 AEAB in-vitro CC[C@H](O)c1cccc(C)c1 37465431 YMFDHKOYLATDND-JTQLQIEISA-N 150.221 2.438 0 40 AEAB C[C@@H](CCc1cccc(F)c1)C(=O)O 71790295 ILSDTZATDNBILC-QMMMGPOBSA-N 196.221 2.479 0 40 AEAB in-vitro C[C@H](O)Cc1ccc(Cl)c(F)c1 84286738 LQVXWBQFLBAVFL-LURJTMIESA-N 188.629 2.402 0 40 AEAB CC(=O)c1cccnc1C(F)(F)F 95642362 PUGVEKIKXIRHNV-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB CCc1cc(N)ccc1N1CCCC1 196745742 WURWKFGDHHRAKJ-UHFFFAOYSA-N 190.290 2.431 0 40 AEAB CC[C@@H]1N[C@H](CC)Cc2[nH]ccc21 223713502 JVSKIOUDWHSWBS-SCZZXKLOSA-N 178.279 2.390 0 40 AEAB Cc1nsc(N2CCCCCC2)n1 307367412 OJSLKSDBWDZRHE-UHFFFAOYSA-N 197.307 2.227 0 40 AEAB CCCn1cnc2ccccc21 173161 LZUVIELFLONRSS-UHFFFAOYSA-N 160.220 2.446 0 40 AEAB in-vitro O=C1CCC[C@@H](c2ccccc2)O1 1716005 ZUOCDTAEBOQCSP-JTQLQIEISA-N 176.215 2.455 0 40 AEAB CC[n+]1c(Cl)oc2ccccc21 3861645 UNLQFZFBCXXCNF-UHFFFAOYSA-N 182.630 2.394 0 40 AEAB O=C1CCc2cc(F)c(F)cc2C1 4203937 CZCPMFQPXKGSDN-UHFFFAOYSA-N 182.169 2.023 0 40 AEAB Cc1cccc(CSC(=N)N)c1 4205009 XMHABLGHQHBPRC-UHFFFAOYSA-N 180.276 2.122 0 40 AEAB in-vitro C[C@H](Nc1ccccc1Cl)C(=O)O 8730585 AWRNWLYWQPIEDM-LURJTMIESA-N 199.637 2.225 0 40 AEAB C[C@H](CC(=O)O)c1cccs1 11628739 VWMZCEMRLKMQKY-ZCFIWIBFSA-N 170.233 2.326 0 40 AEAB Cc1cc(=S)cc(C)[nH]1 16943583 NSSZMNXDKLYICD-UHFFFAOYSA-N 139.223 2.361 0 40 AEAB Fc1cncc(F)c1C1CC1 18344719 MYZKHKZYINBSHG-UHFFFAOYSA-N 155.147 2.237 0 40 AEAB CCC(=O)Nc1cc(C)c(C)cc1N 20157499 QMHPPDBHTQJAJJ-UHFFFAOYSA-N 192.262 2.234 0 40 AEAB CCCCNC[C@H]1CCCCN1CC 22073516 CXJIFEFJIHZQGE-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB CC(=O)[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 24716977 GAFUMFKPSJECBC-PTRXPTGYSA-N 194.274 2.217 0 40 AEAB CCc1cc(C(C)=O)ccc1O 34133820 LZXDQZLDCFOFGA-UHFFFAOYSA-N 164.204 2.157 0 40 AEAB C[C@@H]1CNc2ccccc2N(C)C1 71378527 SATJOESZGFCXCZ-SECBINFHSA-N 176.263 2.184 0 40 AEAB in-vitro O=Cc1csc2cnccc12 75426419 VROVCSZYJCRNFG-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB CC(=O)c1c(N)sc2c1CCC2 75464101 BWVFRMWWDMKVNA-UHFFFAOYSA-N 181.260 2.022 0 40 AEAB in-vitro OCC[C@H]1C[C@H]1c1ccccc1 82226918 IVRVDDJTISEWSZ-QWRGUYRKSA-N 162.232 2.173 0 40 AEAB Fc1ccc2[nH]ncc2c1Cl 96035872 OELWZBVKBHULCD-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro CCCCCn1ccc([C@H](C)N)n1 96524123 ACGODHFYPJUNHP-VIFPVBQESA-N 181.283 2.093 0 40 AEAB Nc1ccc2[nH]c(CF)cc2c1 212181141 XZUUIOMEANHSBX-UHFFFAOYSA-N 164.183 2.220 0 40 AEAB CC(=O)[C@@]1(C)CC[C@@H](C(=O)O)C1(C)C 3845919 ZAHSHALPBDCZBT-GZMMTYOYSA-N 198.262 2.103 0 40 AEAB COC(=O)CCCc1ccc(F)cc1 5996990 OZOJNBOWCVAQPW-UHFFFAOYSA-N 196.221 2.321 0 40 AEAB Cc1ccc(C(C)(C)C(=O)O)cc1 14000279 SHDBWXXRCCHGQD-UHFFFAOYSA-N 178.231 2.357 0 40 AEAB in-vitro CCN[C@@H]1CCC[C@@H](C)[C@@H]1C 19963353 HPWAWIARLCZKBB-KXUCPTDWSA-N 155.285 2.421 0 40 AEAB Cc1cccc(C(=O)NC2CC2)c1C 24045345 MBHXUTURKHTDQV-UHFFFAOYSA-N 189.258 2.196 0 40 AEAB CC[C@@H](CO)Nc1ccc(C)cc1 26897368 CSWSSCJOWSVXOA-JTQLQIEISA-N 179.263 2.178 0 40 AEAB O=C1[C@H]2CCC[C@@H]2[C@H]2CCC[C@@H]12 33758936 VQZFBLSCFTYXLF-KYXWUPHJSA-N 164.248 2.402 0 40 AEAB O=Cc1ccc2c(C=O)cccc2c1 34223604 OFMZRGPHZODFOD-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB CC(=O)N[C@H](C)c1cccc(F)c1 40160056 UWBWRBZNEHMJOG-SSDOTTSWSA-N 181.210 2.023 0 40 AEAB CCn1ccc(=O)c2cccc(C)c21 40164110 IZVWBEMEGOSUQY-UHFFFAOYSA-N 187.242 2.330 0 40 AEAB CCc1ccc([C@H]2C[C@@H]2CN)cc1 41199257 ZFTAIGQLZUTXHM-VXGBXAGGSA-N 175.275 2.311 0 40 AEAB COC(=O)c1c(Cl)cc(C)nc1C 83250310 URFRUCMLMMXZFQ-UHFFFAOYSA-N 199.637 2.138 0 40 AEAB in-vitro O=C(O)c1cc2cccnc2cc1F 88189884 BWHNCINXJHQIAH-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB Clc1cccc2c1C1(CC1)CNC2 91366409 NBYSFQXREUCXBL-UHFFFAOYSA-N 193.677 2.475 0 40 AEAB CC[C@](C)(O)c1ccc2c(c1)OCO2 95738984 DKSCPXZPOFBPJP-NSHDSACASA-N 194.230 2.033 0 40 AEAB CSc1ccccc1C[C@H](C)O 96543458 YHQPFWFBGNOQAL-QMMMGPOBSA-N 182.288 2.332 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@H]12 100046002 RGVQNSFGUOIKFF-WTPMCQDGSA-N 192.258 2.150 0 40 AEAB CCOC(=O)C=C1CCC(F)CC1 1857794175 IECDUEUPHKOOMQ-UHFFFAOYSA-N 186.226 2.388 0 40 AEAB CCCSCN(CC)CC 1568262 NQIQUXHQMNENFE-UHFFFAOYSA-N 161.314 2.429 0 40 AEAB C[C@H]1[C@@H](C)C1(Cl)Cl 8100919 KOBPHDGNTMLQKI-ZXZARUISSA-N 139.025 2.446 0 40 AEAB CC(C)CN1CCc2ccc(N)cc21 19779393 FQDGJRJRROILTN-UHFFFAOYSA-N 190.290 2.287 0 40 AEAB COc1ccc2c(c1)CCCCN2 19795749 ISVWMDYPHDMFME-UHFFFAOYSA-N 177.247 2.443 0 40 AEAB in-vitro C1CC[C@H]2CCNC[C@H]2CC1 21376721 VDDWAXBJERNDGR-VHSXEESVSA-N 153.269 2.176 0 40 AEAB COc1ccc(C(=O)O)cc1C1CC1 52886451 PKKIXISBOJSXAA-UHFFFAOYSA-N 192.214 2.271 0 40 AEAB in-vitro O=c1cc(Cl)c2sccc2[nH]1 66114154 MDEADSGMJSCOBN-UHFFFAOYSA-N 185.635 2.243 0 40 AEAB C=C(Br)Br 88243784 IWHJPYXAFGKABF-UHFFFAOYSA-N 185.846 2.247 0 40 AEAB N[C@H](c1ccncc1Cl)C1CC1 95682585 RWQFGQNRVHBSNE-VIFPVBQESA-N 182.654 2.145 0 40 AEAB COCCCCNCCCC(C)C 96511762 LUOOJDFORYJNDY-UHFFFAOYSA-N 187.327 2.439 0 40 AEAB Cc1cc(C(F)F)ccn1 142882276 PLUXRNDLEMFARH-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB C[C@H](F)COc1ccccc1O 212427583 SCGTYGZIYIRHPT-ZETCQYMHSA-N 170.183 2.129 0 40 AEAB N[C@@H]1CCCc2nc(C(F)F)ccc21 242548650 LRWQSQGWDMFGIJ-SSDOTTSWSA-N 198.216 2.355 0 40 AEAB CC1=CC[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3C)[C@H]12 251714973 JPUCFBUQBMPIGY-UFFGRJIKSA-N 178.275 2.216 0 40 AEAB c1ccc(Cc2ccncc2)nc1 336752 BFWJFEFBCHZZQF-UHFFFAOYSA-N 170.215 2.067 0 40 AEAB CC[N+]1=N[C@@H]2CCC[C@@H](C2)C1 1727848 YHIHIKUCURZGCF-DTWKUNHWSA-N 153.249 2.043 0 40 AEAB Cc1cc(/C=C/C(=O)O)cc(C)c1O 2504945 UEEZMPKIFPDZLX-ONEGZZNKSA-N 192.214 2.107 0 40 AEAB in-vitro COc1cc(C)c(Cl)cn1 15020291 OTGUAUPSFZGBPB-UHFFFAOYSA-N 157.600 2.052 0 40 AEAB in-vitro CCN[C@H](C)c1ccc(OC)cc1 19442066 NLJNVQDKFQHJCK-SECBINFHSA-N 179.263 2.366 0 40 AEAB C[C@@H](O)c1ccc(OC(F)F)cc1 21951421 RGSDDQLZKOJWLR-ZCFIWIBFSA-N 188.173 2.341 0 40 AEAB in-vitro CC(=O)c1cnc2occc2c1 34478994 OUJWJKBMKQBRTR-UHFFFAOYSA-N 161.160 2.030 0 40 AEAB C[C@@H]1CCN[C@H]2CCCC[C@@H]21 34781438 WPBVRISDNZUAEU-BBBLOLIVSA-N 153.269 2.175 0 40 AEAB in-vitro CC1CCN(c2cccc(F)n2)CC1 40711797 UNWCPDRMNFZHSM-UHFFFAOYSA-N 194.253 2.457 0 40 AEAB in-vitro COc1cccc2occ(C=O)c12 82398930 IOZHGQVIMMGFSK-UHFFFAOYSA-N 176.171 2.254 0 40 AEAB CCCC(=O)N1Cc2ccccc2C1 82473441 YXORYKMRVCSULU-UHFFFAOYSA-N 189.258 2.329 0 40 AEAB O=C(O)c1scnc1C1CCCC1 84361175 JAMCGOPCUMNCPA-UHFFFAOYSA-N 197.259 2.499 0 40 AEAB in-vitro CCCCC(=O)c1ccc(C(=O)O)o1 85394263 YDLFJJPMKSRNOO-UHFFFAOYSA-N 196.202 2.351 0 40 AEAB FC(F)Oc1ccc(Cl)cn1 91366403 NPGYJVBYGSWAEN-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB in-vitro CCCC[C@@H](Cc1ccccc1)NN 104541717 DPNWRPQWQODNPD-LBPRGKRZSA-N 192.306 2.251 0 40 AEAB COc1cc(F)c2c(c1)CCCC2=O 104683962 KWFNZGGLUHRUAT-UHFFFAOYSA-N 194.205 2.353 0 40 AEAB COc1nscc1-c1cnc(C)o1 848952971 WBSQPDXLLDPTPL-UHFFFAOYSA-N 196.231 2.115 0 40 AEAB CCC[C](N)c1ccc2c(c1)OCO2 1560406747 VWRBZYAVLZHKNJ-UHFFFAOYSA-N 192.238 2.054 0 40 AEAB CC(C)C(=O)c1cc(Cl)ncc1N 1857780978 ZXVYBACNNFAACZ-UHFFFAOYSA-N 198.653 2.156 0 40 AEAB C1CC[C@H](O[C@H]2CCCCO2)OC1 396403 HUHXLHLWASNVDB-UWVGGRQHSA-N 186.251 2.056 0 40 AEAB Cc1cc[n+](C)c2[nH]c3ccccc3c12 1297063 VFDMMMDUXUPPHG-UHFFFAOYSA-O 197.261 2.454 0 40 AEAB CN(C)C(=O)CCCc1ccccc1 3175982 MEZFIXQKOPODHB-UHFFFAOYSA-N 191.274 2.098 0 40 AEAB C[C@H]1CC[C@]2(C)CCC(=O)C[C@H]2C1=O 4114354 ZQBUPHBFCZDUAH-PTOFAABTSA-N 194.274 2.361 0 40 AEAB C[C@@H]1CC(=O)Oc2ccccc21 4530512 KMCGEYKRTBLDNR-SSDOTTSWSA-N 162.188 2.099 0 40 AEAB CC[C@H](CN)c1ccc(OC)cc1 19726100 IWUOBPCTJSFDIH-SECBINFHSA-N 179.263 2.148 0 40 AEAB CNc1ccc(C)c(F)c1 20053780 IVABRVITTMQVHT-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB in-vitro O=C(O)c1cccn1C1CCCC1 35431437 RCPPLDGZLGPBIJ-UHFFFAOYSA-N 179.219 2.301 0 40 AEAB in-vitro Cc1ccc(NCc2ccccc2)nn1 41045026 ASIZGKSHJYXALJ-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB in-vitro CCN[C@@H]1CCCCC[C@H]1OCC 44045604 SUFXQLUEZCMVLX-GHMZBOCLSA-N 185.311 2.334 0 40 AEAB CNC[C@H]1C[C@@H]1c1cc(F)ccc1F 54588963 OJWLYYFSZAXEQL-APPZFPTMSA-N 197.228 2.288 0 40 AEAB Nc1ncc2ccccc2c1Cl 59619010 SJTOQNJGUHMDEZ-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1cccc(F)c1 62713960 CGKNOLNKJQLLMN-WHGOUJPWSA-N 180.222 2.310 0 40 AEAB Cc1cc([C@@H](C)O)cc(C)c1F 83685361 LQRUSNDYQYBWJG-MRVPVSSYSA-N 168.211 2.496 0 40 AEAB N[C@@H]1CC[C@@H]1c1ccc(F)cc1F 87935216 MIICFTXUHREFGA-PSASIEDQSA-N 183.201 2.170 0 40 AEAB CCOC(=N)CCc1ccncc1 89228990 KTYORJVXLARBQR-UHFFFAOYSA-N 178.235 2.028 0 40 AEAB CCC(=O)Nc1ccc(O)c(C)c1 95428548 JUPDLYIOSLWVQM-UHFFFAOYSA-N 179.219 2.049 0 40 AEAB Cc1cc(CCO)cc(C)c1Cl 95728958 WGYWVFCQUZZHJB-UHFFFAOYSA-N 184.666 2.492 0 40 AEAB CC1(C)[C@@H](O)[C@@H]2CC[C@@]1(C)C2 216342029 FWLIIRMKQDLQIM-WEDXCCLWSA-N 154.253 2.194 0 40 AEAB C[C@H](CC(=O)O)C(C)(C)C 2571300 WLBGHZBIFQNGCH-ZCFIWIBFSA-N 144.214 2.143 0 40 AEAB in-vitro CC(C)C1OCC(C)(C)CO1 4887038 AWSZUOKHFRWQFK-UHFFFAOYSA-N 158.241 2.042 0 40 AEAB Cc1cccc(C)c1OC[C@@H](C)NO 6071741 ABMUWCMGKRQAIK-SNVBAGLBSA-N 195.262 2.050 0 40 AEAB in-vitro Nc1cc(-c2c(F)cccc2F)no1 20078647 CGCNPTCUWDPPFG-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB in-vitro COc1ccc([C@H]2C[C@H]2[C@H](C)O)cc1 34702390 UJVCTYJMLWDKTK-KPXOXKRLSA-N 192.258 2.180 0 40 AEAB COc1c(Cl)cc(F)cc1C=O 39393248 LUCYVSMQRYCVHN-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB Cc1ccc(Cl)c(CCN)c1F 44248950 XCNZXRHQCSYSOX-UHFFFAOYSA-N 187.645 2.289 0 40 AEAB COc1cc(F)c2c(c1)C(=O)CCC2 54741735 PZESXOJHITYOCC-UHFFFAOYSA-N 194.205 2.353 0 40 AEAB in-vitro [C-]#[N+]c1ccc(C(C)=O)cc1 55843138 HFXQIIKTWJEFDJ-UHFFFAOYSA-N 145.161 2.440 0 40 AEAB CC(C)n1cc2cc(N)ccc2n1 68590604 ALWLMJRVJCGMMT-UHFFFAOYSA-N 175.235 2.199 0 40 AEAB in-vitro CC[C@@H](O)c1c(F)cccc1F 82676555 XZLYLAWFXAQBAR-MRVPVSSYSA-N 172.174 2.408 0 40 AEAB COC(C)(C)c1nc2ccccc2[nH]1 95923518 OBZDURMZEGKXSF-UHFFFAOYSA-N 190.246 2.444 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)CNC2 100242733 CHRAJVQLWOMYQI-PSASIEDQSA-N 153.269 2.032 0 40 AEAB CC(=O)C[C@@H]1C[C@H]2C=C[C@H]1C2 100934368 IVVSGCMAIALZMK-LPEHRKFASA-N 150.221 2.178 0 40 AEAB O=Cc1ccc(N2CCCCCC2)o1 308809 PXBGLUZBWRZSRP-UHFFFAOYSA-N 193.246 2.473 0 40 AEAB CC(C)[N+]1=C[C@H]2CCC[C@H](C2)C1 1609963 VNLFIFJCQMZIPB-WDEREUQCSA-N 166.288 2.298 0 40 AEAB CC[C@@H]1S[C@@H](C)CC(=O)[C@@H]1C 4948170 QNNFEZMOBOWVAI-ZKWXMUAHSA-N 172.293 2.496 0 40 AEAB in-vitro CCC1=[N+](C)C(C)(C)C[C@@H](C)O1 5160998 QDMMWWRVIYPKGP-MRVPVSSYSA-N 170.276 2.025 0 40 AEAB CC(C)[C@H](CN)Nc1ccccc1 12505457 AMOLXIHWDNPJRW-NSHDSACASA-N 178.279 2.082 0 40 AEAB in-vitro CO[C@@H]1CCC[C@@H](C)C1 19230177 YCPDYLJKHHAUBS-HTQZYQBOSA-N 128.215 2.212 0 40 AEAB in-vitro COC[C@@H](C)N[C@@H](C)c1cccs1 19904623 SYGXRDNHMVQHCH-BDAKNGLRSA-N 199.319 2.434 0 40 AEAB CCCNC(=O)c1cc(F)cc(F)c1 28210506 FSNJUJQCDMIXDN-UHFFFAOYSA-N 199.200 2.105 0 40 AEAB Cc1ccc2c(N)ccnc2c1 32099438 SZUXCWXZQUMIPM-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CCOc1ccc(C[C@H](C)O)cc1 32134045 OACXFLLLFMDQAG-VIFPVBQESA-N 180.247 2.009 0 40 AEAB CC[C@@H](O)c1cc(F)ccc1OC 36156452 AAAIULAUADTJJG-SECBINFHSA-N 184.210 2.278 0 40 AEAB Cc1ccccc1[C@H](C)CN 37245704 QVOBWGRFQSLGEN-SECBINFHSA-N 149.237 2.057 0 40 AEAB CCC(=O)NCc1ccccc1C 39136835 DLVOBILBYOTEEP-UHFFFAOYSA-N 177.247 2.021 0 40 AEAB CC[C@H](O)c1ccc(C)s1 40242106 VRGMFMZEASMTIW-ZETCQYMHSA-N 156.250 2.500 0 40 AEAB CCNCc1cnn(C2CCCC2)c1 40538517 DSCHOXNNYJJCGH-UHFFFAOYSA-N 193.294 2.108 0 40 AEAB NCC1(c2cc(F)cc(F)c2)CCC1 49350941 SJOAGQZEDHPZOM-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB CC[C@H](C)C1CCNCC1 62951106 XTYXOZLBUCKGPY-QMMMGPOBSA-N 141.258 2.032 0 40 AEAB NNc1ccc2cccc(Cl)c2n1 70008637 ZKQMESPMTISMAS-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB NC1(c2cccc(OC(F)F)c2)CC1 72206791 XKEGGLGVOHOFPT-UHFFFAOYSA-N 199.200 2.236 0 40 AEAB NCc1ccc(-c2ccccc2)cn1 82635605 OISXWBQAJYDNAB-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB Cc1ccc(C2([C@H](C)O)CC2)cc1 84333241 RXTSOVGECXEGMT-JTQLQIEISA-N 176.259 2.407 0 40 AEAB Brc1cccc2cncn12 87493278 SKBCZHYUTRSKIY-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB in-vitro O=Cc1cccc2[nH]nc(Cl)c12 89195814 UYCVWHOYHLXUNZ-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CCCNCC1(COCC)CCC1 96515658 UKPOCDMYDNDTQJ-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB CC[C@@H](C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 102582722 RAFFKKVCWYQIGG-RCWTZXSCSA-N 195.306 2.337 0 40 AEAB CC(C)CO[C@@H]1CN[C@@H](C(C)C)C1 217858374 JIFCDKXNNDWKEU-WDEREUQCSA-N 185.311 2.046 0 40 AEAB CCN1CCC[C@H]1CCCNC1CC1 218327021 CISLNNROVYXCGF-GFCCVEGCSA-N 196.338 2.003 0 40 AEAB CC[C@H](C)OCCCF 1083806273 CLJGQQUWOYQHNA-ZETCQYMHSA-N 134.194 2.161 0 40 AEAB Cc1ccc(O)c(CC(C)C)n1 506538 KYQZLPBEJRNTSO-UHFFFAOYSA-N 165.236 2.294 0 40 AEAB CNC(=O)Oc1cc(C)cc(C)c1 1667585 CVQODEWAPZVVBU-UHFFFAOYSA-N 179.219 2.022 0 40 AEAB endogenous,in-man c1cncc(CN2C3CCC2CC3)c1 13474753 SCDKHPSUXHBJDJ-UHFFFAOYSA-N 188.274 2.208 0 40 AEAB C[C@H]1CCc2ccccc2[C@@H]1O 32143230 UMUJQRABWPODKX-GZMMTYOYSA-N 162.232 2.302 0 40 AEAB c1ccc(CC[C@H]2NCCS2)cc1 33825010 GDAXTEJEEKLPPO-NSHDSACASA-N 193.315 2.282 0 40 AEAB CC(C)=CC(=O)N[C@H](C)c1ccco1 39985025 XYIVXPCNMNOTPN-SECBINFHSA-N 193.246 2.423 0 40 AEAB CCC(F)(F)Br 64370150 ZNRFPPAXFPJZRQ-UHFFFAOYSA-N 158.973 2.384 0 40 AEAB Cc1ccc2c(c1)c(C(=O)O)cn2C 71492537 LWQYYRFASDNRGT-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB N=C(N)C[C@H]1CCCc2ccccc21 75607140 VGPUCWWLOXZNBC-SNVBAGLBSA-N 188.274 2.433 0 40 AEAB in-vitro O=Cc1cccnc1-c1ccco1 82399803 SYHHRFRBVDJKFJ-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB CCc1onc(C)c1NC(=O)C(C)C 95444166 NXWBQJQZWZHYPS-UHFFFAOYSA-N 196.250 2.140 0 40 AEAB Cc1nc(C)c(Cl)c(C)n1 98177998 RGCFSRZOHLLVQS-UHFFFAOYSA-N 156.616 2.055 0 40 AEAB C[C@@H]1[C@@H]2C[C@H](CC23OCCO3)C1(C)C 102597226 WHQKRYIZYBWNIB-BBBLOLIVSA-N 196.290 2.432 0 40 AEAB Oc1cccc2c1CCCCN2 107252249 MYFKUVXBOCJDKF-UHFFFAOYSA-N 163.220 2.140 0 40 AEAB COc1cccc2occ(C(=O)O)c12 147625876 SCZKVLFLVGCXLK-UHFFFAOYSA-N 192.170 2.140 0 40 AEAB CCCC[C@H]1C[C@@H](O)CN1CC(C)C 217880612 XQKHTYGYGDAATB-NWDGAFQWSA-N 199.338 2.268 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2C(C)=N1 223708063 JWWMAKHXHKCXMT-MRVPVSSYSA-N 162.236 2.158 0 40 AEAB C=Cc1cc(Cl)nnc1Cl 1536214792 QYADAYMBEJKVAT-UHFFFAOYSA-N 175.018 2.426 0 40 AEAB CC1CCC2(CC1)OC[C@H](C)O2 1566489 YKHKAOKXKOEKNF-KYHHOPLUSA-N 170.252 2.328 0 40 AEAB Cc1ccc(/C=C/C(=O)O)c(F)c1F 2504926 ARCNJRKWKSYXJY-SNAWJCMRSA-N 198.168 2.371 0 40 AEAB O=C(O)CCSc1cccs1 19686279 NBPGVXFCVFABEF-UHFFFAOYSA-N 188.273 2.315 0 40 AEAB O=C(O)c1c[nH]c2cc(F)c(F)cc12 26894689 CLBRCFZJWOOLLI-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB COc1ccc([C@@H]2CCCN2C)cc1 28096944 SDEOOZDCHZPZSN-LBPRGKRZSA-N 191.274 2.462 0 40 AEAB Cc1cc(N)c(S)cc1C 31720451 HAHHCJDOEAKYGQ-UHFFFAOYSA-N 153.250 2.174 0 40 AEAB CCOCCN[C@@H]1CCCC[C@@H]1C 35098270 CRWGJOOJJNFSOM-WDEREUQCSA-N 185.311 2.191 0 40 AEAB Cn1nc(C2CCCCC2)cc1N 36938145 NFEKKGRHLNZRIL-UHFFFAOYSA-N 179.267 2.050 0 40 AEAB in-vitro C[C@@H]1NC[C@@H](C)O[C@H]1c1ccccc1 36986420 FZEIVUHEODGHML-JFGNBEQYSA-N 191.274 2.125 0 40 AEAB in-vitro CC[C@@H](OC1CCCCC1)C(=O)O 37373692 GTJWOEVIXCZUAQ-SECBINFHSA-N 186.251 2.199 0 40 AEAB in-vitro Nc1cccc(CC(F)(F)F)c1 71790257 FHLUOUXEXWHPHZ-UHFFFAOYSA-N 175.153 2.374 0 40 AEAB in-vitro C=Cc1ccc(Br)cn1 82046638 OQSIJBZWAMCSTN-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB in-vitro CCCC(=O)c1cc(C)ccn1 82643479 KRIUAQDMAOFNNN-UHFFFAOYSA-N 163.220 2.373 0 40 AEAB in-vitro Oc1ccc(F)c2ncccc12 85399544 LKIPMFLIZANNEL-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB CC[C@@H](O)c1ccc(F)cc1OC 95729380 DPPSERZGBFLMAR-SECBINFHSA-N 184.210 2.278 0 40 AEAB Cc1cc(Cl)ccc1[S@@](=O)O 96662619 XTUPBNCHVBBMPA-UHFFFAOYSA-N 190.651 2.229 0 40 AEAB N[C@H](c1ncccc1Cl)C1CC1 104667710 XRTJTKZIRURIBJ-QMMMGPOBSA-N 182.654 2.145 0 40 AEAB CC(C)n1nnc2c(F)cccc21 107167054 RZENAVFEPCBWSI-UHFFFAOYSA-N 179.198 2.151 0 40 AEAB Fc1ccccc1-c1cocn1 164988394 HLEGHDNXPVFYDJ-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB CC=Cc1ccccc1C(=O)O 1911535283 YXZLGTRFBVIZKK-UHFFFAOYSA-N 162.188 2.418 0 40 AEAB CSc1nc(S)cc(=S)[nH]1 1676876 WQNCOHLSAQQMQF-UHFFFAOYSA-N 190.318 2.150 0 40 AEAB CCN(C)[C@H](C)[C@H](O)c1ccccc1 5649583 IRVLBORJKFZWMI-PWSUYJOCSA-N 193.290 2.060 0 40 AEAB in-man CC1CCC(NC(=O)C(C)C)CC1 12905685 LFHSBQYTQQEPNY-UHFFFAOYSA-N 183.295 2.337 0 40 AEAB COc1ccc2c(Cl)n[nH]c2c1 14985840 JZPHAJFIZZEAEK-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB COc1ccc([C@H]2CCC[C@@H]2O)cc1 15440868 HQWLALHSYXKQIB-NEPJUHHUSA-N 192.258 2.324 0 40 AEAB Cc1nccc(-c2ccc(N)cc2)n1 20283369 UGDVEDDQRSXEOM-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB Cc1n[nH]c(C)c1-c1ccccc1N 22175953 JYOXGDPYEUEAFQ-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB in-vitro O=C(Cc1ccc(F)cc1)C1CC1 32007084 YMSQEGGMZUPCFH-UHFFFAOYSA-N 178.206 2.347 0 40 AEAB in-vitro CC(C)(C)c1c[nH]c([C@@H]2CCCN2)n1 36874170 DRROYQUDAJNADV-QMMMGPOBSA-N 193.294 2.132 0 40 AEAB Cc1cc(C)cc(CSCCN)c1 37035953 BOQZATWSWWWDFA-UHFFFAOYSA-N 195.331 2.495 0 40 AEAB COc1ccc(OC)c2c1CCC2 37627797 LLEXQSUNVYKGSH-UHFFFAOYSA-N 178.231 2.193 0 40 AEAB Cc1c(F)cccc1CC1OCCO1 43214471 NNSVTRKAENTJDI-UHFFFAOYSA-N 196.221 2.050 0 40 AEAB Cc1nccn1C(F)(F)C(F)F 57354531 OOQACSLQAOXBLD-UHFFFAOYSA-N 182.120 2.006 0 40 AEAB C[C@@H]1CC(C)(C)CC[C@H]1N 72309481 UGNHWQCRWIYFFU-HTQZYQBOSA-N 141.258 2.160 0 40 AEAB in-vitro Cc1nc2c(c(C)c1C)NCCC2 95533171 LZISOKSTFHYYQC-UHFFFAOYSA-N 176.263 2.365 0 40 AEAB C[C@H]1CC[C@@](C)(N)C1(C)C 104564804 FCXBGDZPQCTUAV-IONNQARKSA-N 141.258 2.160 0 40 AEAB Cc1oc(C(F)(F)F)cc1C(=O)O 108269225 LPHPNVKQRGZXLH-UHFFFAOYSA-N 194.108 2.305 0 40 AEAB CCCc1ccc(CNC)n1CC 226020828 LPVHWPIXTLJBJV-UHFFFAOYSA-N 180.295 2.180 0 40 AEAB CCCNc1cc(C2CC2)nn1C 256050770 GLHAHOYYVXWLNJ-UHFFFAOYSA-N 179.267 2.119 0 40 AEAB Cc1cc(-c2cc(C)n(C)n2)co1 854199461 BYCBAKJFLIMLRO-UHFFFAOYSA-N 176.219 2.297 0 40 AEAB CCCCOC(=O)NC(C)(C)C 1690141 LQELBWUBHZPYML-UHFFFAOYSA-N 173.256 2.311 0 40 AEAB C[C@@H](CC(=O)O)Cc1ccccc1 2029288 CJBVVZBGGFKPDA-SECBINFHSA-N 178.231 2.340 0 40 AEAB Cc1ccc(CC2OCCO2)c(C)c1 2529067 GGABAPSXNVACNJ-UHFFFAOYSA-N 192.258 2.219 0 40 AEAB C[C@@H]1CC[C@](C)(CO)[C@H](C)C1 3882929 REGYHIGUVRNVAW-OPRDCNLKSA-N 156.269 2.441 0 40 AEAB biogenic CC(=O)CC(=O)O[C@@H]1CCC[C@H](C)C1 4758802 OIAKUTVNEUKVMM-WCBMZHEXSA-N 198.262 2.087 0 40 AEAB CC1(C)[C@@H]2CC[C@H]1C(=O)C2 4787702 DOCLMTQMWGMALI-RQJHMYQMSA-N 138.210 2.012 0 40 AEAB in-vitro CC1=CC[C@@H]2CCC(=O)[C@@H](O)[C@]2(C)C1 5743060 ZFDVZWPCVGPRIO-YUSALJHKSA-N 194.274 2.073 0 40 AEAB CCOC(=O)/C=C/C1CCCC1 6046709 VIBBHFMKHPIDMC-BQYQJAHWSA-N 168.236 2.296 0 40 AEAB FC1=C(Cl)CC1(F)F 8100903 NTBUBNMKBVNZBB-UHFFFAOYSA-N 142.507 2.445 0 40 AEAB in-vitro CCC(CC)(CC)NC(C)=O 16611302 XGDNLWOLSNJWTA-UHFFFAOYSA-N 157.257 2.091 0 40 AEAB O[C@H]1CCOc2ccc(Cl)cc21 33495006 DTXFWMLTXBVKIG-QMMMGPOBSA-N 184.622 2.156 0 40 AEAB in-vitro Nc1ccc(F)cc1OCC1CC1 36765131 XSSGYIZHOFUFIH-UHFFFAOYSA-N 181.210 2.197 0 40 AEAB in-vitro NC[C@@H]1CCc2ccc(Cl)cc21 41201897 YBJMNLSLYKNIDB-QMMMGPOBSA-N 181.666 2.329 0 40 AEAB CCC(=O)Cc1cc(F)ccc1F 43459374 GLENEYOFADNWJI-UHFFFAOYSA-N 184.185 2.486 0 40 AEAB CCN[C@H]1CCCCC[C@H]1OCC 44045608 SUFXQLUEZCMVLX-WDEREUQCSA-N 185.311 2.334 0 40 AEAB N[C@@H](Cc1ccsc1)C(F)(F)F 51971806 JZIOYEJXMKNDLL-LURJTMIESA-N 195.209 2.180 0 40 AEAB CCc1nnc(Cl)cc1C 54930936 ANSRVOCQAGWFJL-UHFFFAOYSA-N 156.616 2.001 0 40 AEAB CC[C@H](O)c1c[nH]c(=S)cc1C 72223785 CKSFDZPKWZITNC-QMMMGPOBSA-N 183.276 2.496 0 40 AEAB Nc1ccc2ccnc(Cl)c2c1 95628739 WZOHRRUGZFEWGI-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro Cc1ccccc1NC[C@H]1C[C@@H]1CN 96509414 FFEBSNNTMFKYMO-GHMZBOCLSA-N 190.290 2.002 0 40 AEAB Oc1cc(-c2ccccc2F)on1 96529633 VBVUVOFYUKJZHC-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB Cc1cccc(C(=O)O)c1OC(C)C 113703868 JWJROCGWYJMKLG-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB CN[C@H]1C[C@@H]1c1cccc(F)c1C 218695035 QLFZZAOXVWVQMX-KOLCDFICSA-N 179.238 2.209 0 40 AEAB Cc1csc(OCC2CC2)n1 585652487 NXLRFCPGPLJVIT-UHFFFAOYSA-N 169.249 2.240 0 40 AEAB CC(=O)CC(=O)O[C@H]1CCCC[C@@H]1C 1684775 AENUDRNWCQJABE-WPRPVWTQSA-N 198.262 2.087 0 40 AEAB Cc1csc(N2CCCCC2)n1 3287155 MGFRWXUYPACTHC-UHFFFAOYSA-N 182.292 2.442 0 40 AEAB O[C@@]12CCC[C@H]1c1ccccc12 3847733 BKQSPUYYVDBZEF-WDEREUQCSA-N 160.216 2.155 0 40 AEAB C[C@H]1C(=O)C[C@@H]2C[C@H]1C2(C)C 13521389 MQPHVIPKLRXGDJ-GJMOJQLCSA-N 152.237 2.258 0 40 AEAB endogenous,in-man Cc1cccc(C(C)C)c1NN 19266285 CJIWOLUKEILDTP-UHFFFAOYSA-N 164.252 2.404 0 40 AEAB in-vitro NN[C@@H](c1ccc(Cl)cc1)C1CC1 37677925 XTTPXYXFXQVISX-SNVBAGLBSA-N 196.681 2.254 0 40 AEAB O=Cc1cc(F)cc2ccoc12 39089060 RLODNYXKDQOEOJ-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB CC(=O)N1CCC[C@H]1c1ccsc1 70226875 TUMQMGTUFNRFJY-JTQLQIEISA-N 195.287 2.432 0 40 AEAB O=C1CCCC[C@@H]1[C@H]1CCCCCN1 74941807 UIQMKPCYIKPHKY-GHMZBOCLSA-N 195.306 2.278 0 40 AEAB in-vitro OCc1c(Cl)cc(O)cc1Cl 82046648 BSGDGPHCFWORGF-UHFFFAOYSA-N 193.029 2.191 0 40 AEAB in-vitro C=CP(C)(=O)C=C 114795834 VVRAEFREEYUDFH-UHFFFAOYSA-N 116.100 2.266 0 40 AEAB C[Si]1(C)CC[C@@H](CCN)C1 584905871 RJTIZTRROHXZDA-MRVPVSSYSA-N 157.333 2.064 0 40 AEAB Cc1[nH]c2c(N)cccc2c1C 1574107 SRBIHKSWFZJZFZ-UHFFFAOYSA-N 160.220 2.367 0 40 AEAB CC(=O)N[C@H]1CCC[C@@H]2CCCC[C@@H]21 5046652 KNYLCEJDMWBEMQ-SRVKXCTJSA-N 195.306 2.481 0 40 AEAB C[C@@H]1CC(C)(C)NC(=S)S1 6504718 KHBARPADEJDEFK-RXMQYKEDSA-N 175.322 2.165 0 40 AEAB CCc1csc([C@H]2CCCNC2)n1 11632022 SWUGCEILUDUOHI-QMMMGPOBSA-N 196.319 2.173 0 40 AEAB in-vitro CCOC(=O)C1(C(F)(F)F)CCC1 19738648 AYUISFJYNKIHDD-UHFFFAOYSA-N 196.168 2.282 0 40 AEAB in-vitro C[C@H]1CCC[C@H](NCCCN(C)C)C1 19958258 MYMABUQQEZBLRB-RYUDHWBXSA-N 198.354 2.106 0 40 AEAB CC(C)C[C@@H](C)NC[C@@H]1CCCO1 19963516 PPLXOJRVPBQEEU-MNOVXSKESA-N 185.311 2.190 0 40 AEAB Fc1cccc(N2CCCCC2)n1 40711825 IRBMRPCMUVIONI-UHFFFAOYSA-N 180.226 2.211 0 40 AEAB in-vitro Cc1cc(C)cc([C@H]2C[C@@H]2CO)c1 70453145 NLJXUOBTFUHKBU-VXGBXAGGSA-N 176.259 2.399 0 40 AEAB O=C(O)[C@H]1C[C@@H]1c1cccc(F)c1F 71372558 DMOJFERUHBBKLX-RQJHMYQMSA-N 198.168 2.153 0 40 AEAB in-vitro Cc1cc(N)cc(Cl)c1F 75926517 UMUINZLEGJRKGN-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB COC(=O)CC(=O)CC1CCCCC1 104392699 RQLWLQRWDIYLKB-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB O=C(O)[C]1C[C@H]1c1ccc(F)c(F)c1 1560407708 XBEABGNFIRKPRQ-LURJTMIESA-N 197.160 2.111 0 40 AEAB O=c1[nH]c2c(ccc3ccccc32)o1 4015378 PEZXNUGATBHQLO-UHFFFAOYSA-N 185.182 2.274 0 40 AEAB C=CC(=O)Nc1ccc(F)cc1C 35160151 BUPLJJMNHVCFGC-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB COC(=O)c1cc2cc(F)ccc2o1 39281221 QNDYSZLDEQGLLG-UHFFFAOYSA-N 194.161 2.359 0 40 AEAB CC(C)c1ccccc1CC(=O)O 44374391 WGOFZAYUFTZFLE-UHFFFAOYSA-N 178.231 2.437 0 40 AEAB C[C@]1(c2ccc(F)cc2)C[C@@H]1C(=O)O 49807318 JACNEHLMYZUPJD-MWLCHTKSSA-N 194.205 2.188 0 40 AEAB CC(C)(C)[C@@H]1CCc2noc(N)c2C1 62720617 OXADVZCRCFJAQP-SSDOTTSWSA-N 194.278 2.408 0 40 AEAB CSCc1cc(F)ccc1CN 74941299 QSTKSEDSGKJDSO-UHFFFAOYSA-N 185.267 2.147 0 40 AEAB Cc1ccc(-c2nnsc2N)cc1 84351524 LFFKKLJXLAAOJB-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB CCOCCNCCCC1CCC1 96528608 ZZSLXMMUHYFELD-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB CC[C@H](C)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102255074 JCYGPKMLSIBCRO-NAKRPEOUSA-N 193.290 2.113 0 40 AEAB CC[C@@H](C)n1ncc(Cl)c1C=O 685936487 AJPAWRYZPWIYDM-ZCFIWIBFSA-N 186.642 2.320 0 40 AEAB CC(C)(C)n1cccc(CO)c1=S 332215 UXEDNTNCXOKRQY-UHFFFAOYSA-N 197.303 2.465 0 40 AEAB CC[C@@H](C)c1ccc(N)c(O)c1 373619 RCZDAZRMLGADPY-SSDOTTSWSA-N 165.236 2.488 0 40 AEAB CC(C)NC(=O)C12CCC(CC1)C2 1713027 RDPITXNFPCESAN-UHFFFAOYSA-N 181.279 2.091 0 40 AEAB CCCC[C@@](N)(C(=O)O)C1CCCC1 2036581 WSIWKYTWNGKTHU-NSHDSACASA-N 199.294 2.149 0 40 AEAB N[C@H](c1cccc(F)c1)C1CC1 3739119 BVAWKWBCPRVQCV-JTQLQIEISA-N 165.211 2.236 0 40 AEAB O=C(c1ccccc1)[C@H](F)CF 5225193 KMGVKQZXPVSUND-MRVPVSSYSA-N 170.158 2.177 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@H](O)C1 5735761 ULJXKUJMXIVDOY-OPRDCNLKSA-N 156.269 2.440 0 40 AEAB endogenous,in-man CC(C)(C)CNCC(F)(F)F 17401631 MNBRJXRYFIUFTQ-UHFFFAOYSA-N 169.190 2.184 0 40 AEAB in-vitro CCc1cccc2c(CO)c[nH]c12 21952888 QHNUIULSOCELFA-UHFFFAOYSA-N 175.231 2.223 0 40 AEAB c1ccc(CC2N=NN=N2)cc1 21986337 VSGOBEXTFIWIJC-UHFFFAOYSA-N 160.180 2.388 0 40 AEAB CC1CCC(NC2CC2)CC1 22148392 KOJWAMKNDZIKOG-UHFFFAOYSA-N 153.269 2.317 0 40 AEAB in-vitro CNC(=O)CCc1ccc(Cl)cc1 34604488 GXVJUAATCXPURR-UHFFFAOYSA-N 197.665 2.019 0 40 AEAB C[C@@H](N)c1nc(-c2ccccc2)c[nH]1 36323858 XQFMQMXJXWTGON-MRVPVSSYSA-N 187.246 2.096 0 40 AEAB C=CC(=O)N(C)[C@@H]1CCCC[C@H]1C 37830160 KWBIWTJWHDBCKF-NXEZZACHSA-N 181.279 2.210 0 40 AEAB Cc1csc(C)c1C(=O)O 39066557 NRYCOTXIOMJBLD-UHFFFAOYSA-N 156.206 2.063 0 40 AEAB C[C@H](OC1CCCCCC1)C(=O)O 42267866 PKPHSTWFLKFNJV-QMMMGPOBSA-N 186.251 2.199 0 40 AEAB in-vitro Cc1ccc(-n2nccc2C)cc1 48218367 MLWAWLUISSQJJO-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB CC(C)(C)[C@H]1CCC[C@H]1N 60714275 DMYNCEDNFZBVEH-JGVFFNPUSA-N 141.258 2.160 0 40 AEAB CSc1ncc([C@@H](C)O)cc1C 72221990 NYPOCKNEJAUBKC-SSDOTTSWSA-N 183.276 2.165 0 40 AEAB CCCOc1cccc(CCO)c1 80387625 KXPYIRPLRVWLRB-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB CC(C)[C@H](C(=O)O)C1CCC1 84328985 DSXGPENUYCWXMH-QMMMGPOBSA-N 156.225 2.143 0 40 AEAB CC1(C)C(=O)[C@@]2(C)CC[C@H]1C2 100018123 LHXDLQBQYFFVNW-XVKPBYJWSA-N 152.237 2.402 0 40 AEAB endogenous,in-man Cc1cc(NC2CC2)cc(C)c1N 223772650 PHNPEFPWUFAPDY-UHFFFAOYSA-N 176.263 2.460 0 40 AEAB CCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 158397 INGCFUDUPJPKMI-KXUCPTDWSA-N 180.247 2.152 0 40 AEAB O=Cc1ccc2cc(C=O)ccc2c1 330127 IQDQMRZGMILNMQ-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB Cc1ccc([S@](=O)CF)cc1 335209 RJMVSDQUPISREF-NSHDSACASA-N 172.224 2.030 0 40 AEAB c1ccc2nc(-c3cn[nH]c3)cnc2c1 1502384 UNVWTRJAQMGBKQ-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB in-vitro O[C@H]1CCCC12CCCC2 2022030 HQZIAZCARGNEME-QMMMGPOBSA-N 140.226 2.092 0 40 AEAB COc1cc(F)c(F)cc1C 2540267 NSPHAHANGCSOEO-UHFFFAOYSA-N 158.147 2.282 0 40 AEAB O=C(O)[C@H]1CCSc2ccccc21 6117491 FNEYWCQEUVIXPB-QMMMGPOBSA-N 194.255 2.351 0 40 AEAB in-vitro CC(=O)[C@@H](C)OCc1ccccc1 14444688 LWNDILDCHVPFIL-SNVBAGLBSA-N 178.231 2.181 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@H]2[C@@H](C)O)cc1 20392248 ZLPZLCQXJTVCKY-ADEWGFFLSA-N 176.259 2.479 0 40 AEAB CC[C@@H](C)NC(=O)CCc1ccco1 36140132 INGTYQTUNQBGJZ-SECBINFHSA-N 195.262 2.127 0 40 AEAB CCC[C@H](N)CN(C)C1CCCCC1 36873558 ODTRPPIQUKAVJU-NSHDSACASA-N 198.354 2.378 0 40 AEAB Cc1ccc([C@H]2C[C@H]2CN)cc1 41167686 LHTPQIPFVUFAOJ-WDEREUQCSA-N 161.248 2.057 0 40 AEAB CC[C@@H](O)Cc1cc(F)ccc1F 43459472 FXSZFUJYXDHELX-SECBINFHSA-N 186.201 2.278 0 40 AEAB COc1ccc(C2CC2)cc1N 52886450 GZAFPBRFFFEVLK-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB O=C1CC=C(c2ccccc2)C=CN1 76914544 JZAVYAUAMQHQIV-UHFFFAOYSA-N 185.226 2.104 0 40 AEAB Cc1cccc2c(=O)ccoc12 84766737 DLBDWKDOHINUIM-UHFFFAOYSA-N 160.172 2.101 0 40 AEAB CCc1ccccc1[C@H]1C[C@H]1CO 88158994 CKGYBHDTLVSYPY-JQWIXIFHSA-N 176.259 2.345 0 40 AEAB CCOC(=O)C(F)(F)SC(C)C 217578286 SCHDSVGTUKESGP-UHFFFAOYSA-N 198.234 2.284 0 40 AEAB O=C(O)[C@H](CC1CC1)C1CCC1 217693135 ONNNPWNQTHIZRF-SECBINFHSA-N 168.236 2.287 0 40 AEAB CCN(CC)Cc1cccn1CC 225308597 OPZAWTZTXSPBMO-UHFFFAOYSA-N 180.295 2.350 0 40 AEAB Cc1csc(=S)n1C 330646 YLEWVHJVGDKCNJ-UHFFFAOYSA-N 145.252 2.125 0 40 AEAB COC(=O)/C=C(/C)CC[C@H]1OC1(C)C 1725779 PXUXWXTUDYATST-UFGYOYAJSA-N 198.262 2.063 0 40 AEAB C[C@H](OC[C@@H](C)O)c1ccccc1 1729710 SGIMSNMXCMANKD-ZJUUUORDSA-N 180.247 2.145 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](N)C1 4536492 OBRPUNUGMSQVTE-BBBLOLIVSA-N 155.285 2.406 0 40 AEAB Oc1cccc2occc12 14982888 CFBCZETZIPZOGW-UHFFFAOYSA-N 134.134 2.138 0 40 AEAB in-vitro CC[C@H](C)NC(=O)N1CCC[C@@H](C)C1 20573103 XQFKWJQUJNXCHG-ZJUUUORDSA-N 198.310 2.226 0 40 AEAB Cc1ncc(C(C)C)nc1C 26715965 JTIYGJBEUZEJAB-UHFFFAOYSA-N 150.225 2.217 0 40 AEAB Cc1ccc(S[C@H]2CCNC2)cc1 34103773 YWZVTGOSHIRQOP-NSHDSACASA-N 193.315 2.449 0 40 AEAB CCOC(=N)c1cccc(F)c1 37928022 SMAAHQSLJYWFAZ-UHFFFAOYSA-N 167.183 2.188 0 40 AEAB CCOC(=O)[C@H](C)n1c(C)ccc1C 39252826 MDUNLOCYHWMLPY-JTQLQIEISA-N 195.262 2.229 0 40 AEAB CC(C)CC[C@@H](C)N[C@H]1CCN(C)C1 42544757 KPINEYCCNGEYIN-NEPJUHHUSA-N 198.354 2.105 0 40 AEAB Nc1nocc1-c1ccccc1F 49805412 ZZMGAYMOPIGEFM-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB in-vitro NC[C@H]1C[C@H]1c1ccc(F)cc1F 54561836 BMWZKXDXLODUFV-HZGVNTEJSA-N 183.201 2.027 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccccc1OC 54588512 ZLQKMROILXEUJE-KOLCDFICSA-N 191.274 2.018 0 40 AEAB CCCN[C@H]1C[C@@H](OCC)C1(C)C 68577434 LWQXKQVCJVERMY-VHSXEESVSA-N 185.311 2.190 0 40 AEAB in-vitro CN[C@@H](C)/C=C/c1cccc(OC)c1 70453140 KCUUKEVRORDISQ-JARNTUPDSA-N 191.274 2.316 0 40 AEAB OC(=S)CC(F)(F)C(F)F 91356156 DWSHPTJTELCOBZ-UHFFFAOYSA-N 176.134 2.162 0 40 AEAB C=CCCCCC[N+](=O)[O-] 145539804 ZXNBVZRDGITINC-UHFFFAOYSA-N 143.186 2.010 0 40 AEAB Cc1ccc(CNCC(C)C)n1C 226018890 UHNRKAYCVVMQGV-UHFFFAOYSA-N 180.295 2.079 0 40 AEAB c1cc(-c2nc(C3CC3)no2)ccn1 238097365 QMQOJFXCKBTGNT-UHFFFAOYSA-N 187.202 2.009 0 40 AEAB CC(C)[C@H]1CC[C@H](C)[C@@H](O)C1 1597139 ULJXKUJMXIVDOY-GUBZILKMSA-N 156.269 2.440 0 40 AEAB endogenous,in-man C[C@@H]1CCO[C@@H](c2ccc(O)cc2)O1 1679892 RPFVSEYEVXVMEL-LDYMZIIASA-N 194.230 2.216 0 40 AEAB O[C@@H]1CCC[C@@H]2CCCC[C@H]21 2145535 NDZOISQLWLWLEW-IVZWLZJFSA-N 154.253 2.338 0 40 AEAB in-vitro O=C(C1CCC1)N1CCCCCC1 33018935 GVEPJTPCAJHLKU-UHFFFAOYSA-N 181.279 2.189 0 40 AEAB CC1(C)CCCC[C@]1(C)N 33610428 FVCWZBVQRLEGDH-VIFPVBQESA-N 141.258 2.304 0 40 AEAB CC(C)[C@@H]1OC(=O)OCC1(C)C 34273539 UHKHSJAFYFTMSC-ZETCQYMHSA-N 172.224 2.204 0 40 AEAB C[C@@](O)(c1cccc(F)c1)C1CC1 37462815 YFBVEJDMOYAXPQ-NSHDSACASA-N 180.222 2.443 0 40 AEAB NC[C@H]1CCCO[C@@H]1c1ccccc1 38342004 PFCSXYMDUSDGAZ-VXGBXAGGSA-N 191.274 2.113 0 40 AEAB in-vitro CC(=O)[C@H]1Cc2ccc(F)cc2C1 38540564 CMBMMXSLPWDLNP-VIFPVBQESA-N 178.206 2.130 0 40 AEAB CC[C@@H](C(=O)O)c1ccc(C=O)cc1 39120450 KYVCHIBXWDIGLZ-SNVBAGLBSA-N 192.214 2.077 0 40 AEAB CC(C)(C)[C@@H]1CCC[C@@H]1N 60714266 DMYNCEDNFZBVEH-SFYZADRCSA-N 141.258 2.160 0 40 AEAB CC(C)(C)C[C@H]1CCNC1 61840731 ZHUYJHNSJFIDLL-MRVPVSSYSA-N 141.258 2.032 0 40 AEAB CC(C)[C@@H](N)CCc1ccco1 62102312 OQSSPKJTUARHTK-JTQLQIEISA-N 167.252 2.196 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1ccsc1 62713908 WWJFDQUTTSXRDD-CNUIFLNQSA-N 168.261 2.232 0 40 AEAB CCCN[C@H](C)c1ccn(C)c1 78405920 IVMDERGVRUZWNW-SECBINFHSA-N 166.268 2.086 0 40 AEAB COC(=O)c1sc(Cl)cc1F 90513835 ITFSQYMWWIUQGL-UHFFFAOYSA-N 194.614 2.327 0 40 AEAB CCC[C@@H](C(=O)O)C1CCC1 161200575 RBWVSRVOMBDCEK-MRVPVSSYSA-N 156.225 2.287 0 40 AEAB C[C@@H]1[C@H]2C[C@@H](CC23OCCO3)C1(C)C 222070844 WHQKRYIZYBWNIB-KXUCPTDWSA-N 196.290 2.432 0 40 AEAB CC[C@H]1Cc2[nH]ccc2CN1CC 223714888 FXEBLHLQHNGXKX-JTQLQIEISA-N 178.279 2.171 0 40 AEAB COC(=O)c1cc2cc[nH]c2cc1F 238392240 KMKNXNGWOGEQNK-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB CC(C)CC(=O)NC1CCCCC1 30424 KDOWYZAXEZQVBH-UHFFFAOYSA-N 183.295 2.481 0 40 AEAB CNC(=S)Nc1cc(C)ccc1F 4104952 QKEPQQGSSTYJII-UHFFFAOYSA-N 198.266 2.050 0 40 AEAB Cn1cc(-c2cc3ccccn3c2)cn1 12398989 CLJJVZXIQIRIEN-UHFFFAOYSA-N 197.241 2.340 0 40 AEAB N[C@H]1CCCC[C@@H]1C(F)(F)F 12505614 KHKJUJGNSSJMED-WDSKDSINSA-N 167.174 2.066 0 40 AEAB O=Cc1cnc(-c2ccccc2)o1 20440418 ONKFKUCOEAJPJA-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB in-vitro CCn1c(C)c(C)c(C=O)c1C 22122317 AURDUBJNXTUKEI-UHFFFAOYSA-N 165.236 2.246 0 40 AEAB COc1ccc2c(c1)CCC[C@@H]2CN 34480290 PWCAWOYQXQCEEV-SNVBAGLBSA-N 191.274 2.074 0 40 AEAB in-vitro CCCCNc1ncc(C)cc1N 36226349 ZVVHPTGAFRSFPL-UHFFFAOYSA-N 179.267 2.184 0 40 AEAB C[C@H](CN)c1nc2ccccc2s1 39947548 WIIVAHYWRITMRE-SSDOTTSWSA-N 192.287 2.359 0 40 AEAB CCc1cc(C(C)=O)c(N)cc1OC 40441641 LSMXGHGQJXRGKN-UHFFFAOYSA-N 193.246 2.042 0 40 AEAB CCC(CC)C[C@H]1CCNC1 42784160 OQHVZYFLWMHQSX-SNVBAGLBSA-N 155.285 2.422 0 40 AEAB Fc1cccc(C2OCCO2)c1F 44227812 FVWVGDAFFWPCNC-UHFFFAOYSA-N 186.157 2.010 0 40 AEAB CCC[C@H](C)CN[C@@H]1CCCC[C@@H]1O 51994146 TVVSKYZZBGZXPD-TUAOUCFPSA-N 199.338 2.316 0 40 AEAB Cc1oc2ccccc2c1CC(=O)O 59175647 QTNNBXQGXZPWOD-UHFFFAOYSA-N 190.198 2.368 0 40 AEAB in-vitro Cc1cccc(N)c1NC1CC1 79438409 VFPMRRVWRGVTMJ-UHFFFAOYSA-N 162.236 2.152 0 40 AEAB CC(C)N[C@@H]1CCCc2cccnc21 85789432 MMIUIJWTEXAJOA-LLVKDONJSA-N 190.290 2.457 0 40 AEAB in-vitro Cc1cc([C@@H]2CCNC2)cs1 95883876 SGJNNRKQCVSHNB-MRVPVSSYSA-N 167.277 2.133 0 40 AEAB in-vitro O=C(OC1CC(F)C1)c1ccccc1 95933007 CXOZOEUBFHFXQV-UHFFFAOYSA-N 194.205 2.344 0 40 AEAB O=C1O[C@H]2C=C[C@]34CCCC[C@]3(C2)[C@H]14 101037424 CXNXNXXGGPRISM-QCMRWSPLSA-N 190.242 2.048 0 40 AEAB Cc1nc2cc(Cl)ccn2c1C=O 104529584 XCZGEKFIISLMCV-UHFFFAOYSA-N 194.621 2.109 0 40 AEAB COc1cccc([C@@H]2C[C@@H]2[C@H](C)N)c1 108019083 XCWKUMHYYMEJEJ-AXTRIDKLSA-N 191.274 2.146 0 40 AEAB CCOC(=O)c1ncc(C(C)C)s1 118141189 DIICYWOPWBJNEX-UHFFFAOYSA-N 199.275 2.443 0 40 AEAB in-vitro Oc1ccc2c(c1)COC21CCC1 238705334 RGVKWPJRYIHDTD-UHFFFAOYSA-N 176.215 2.302 0 40 AEAB CC(C)[C@@H]1CCCCN1C(C)(C)CN 242649249 RYIKVKJUKCVQCE-NSHDSACASA-N 198.354 2.234 0 40 AEAB CCC(=O)Oc1ccccc1OC 1600119 UYXMBPVOGLUKIV-UHFFFAOYSA-N 180.203 2.011 0 40 AEAB in-vitro CSCc1ccc2c(c1)OCO2 1681877 UTDOAPGXIRJREQ-UHFFFAOYSA-N 182.244 2.278 0 40 AEAB CN(C)[C@@H]1C[C@@H]1c1ccccc1 1692746 PDXXWTJRNAWRQW-GHMZBOCLSA-N 161.248 2.104 0 40 AEAB COc1ccc([C@@](C)(O)C2CC2)cc1 2024295 YJOUFYGLJJLZDH-LBPRGKRZSA-N 192.258 2.313 0 40 AEAB CCCCCC[C@@H](C)OC(N)=O 2048550 VIZGCWHTMUXABY-MRVPVSSYSA-N 173.256 2.441 0 40 AEAB C[C@]1(C(=O)Nc2ccccc2)CS1 5356624 PBMQUWGZTHEOCC-SNVBAGLBSA-N 193.271 2.131 0 40 AEAB NC(=S)c1c(F)cccc1Cl 5592426 NASRTWJCHNSTFD-UHFFFAOYSA-N 189.642 2.113 0 40 AEAB in-vitro c1cc2ccc3c(c2o1)CCNCC3 29060497 QDAAIWYKQLAISZ-UHFFFAOYSA-N 187.242 2.121 0 40 AEAB in-vivo Cc1ccc(CC(O)=S)cc1 44563613 XFCBPCPKBAJHCI-UHFFFAOYSA-N 166.245 2.423 0 40 AEAB CCC(C)(C)[C@H]1CCCN1 54402053 ISCIHFDHYBPWIF-MRVPVSSYSA-N 141.258 2.175 0 40 AEAB in-vitro Cc1cc(CO)cnc1NC(C)(C)C 72222919 HABXPJJFFXWTLK-UHFFFAOYSA-N 194.278 2.093 0 40 AEAB Cc1cc2c(Cl)c(C=O)cnc2[nH]1 79069835 LDZABRULIBHGMU-UHFFFAOYSA-N 194.621 2.337 0 40 AEAB O=C(O)C12CC(C34CC(C3)C4)(C1)C2 220162473 GXIBQNSFUUGCNQ-UHFFFAOYSA-N 178.231 2.041 0 40 AEAB CCc1ccc(CO)n1CC(C)C 226021943 YGPOIYFWNWUWCW-UHFFFAOYSA-N 181.279 2.199 0 40 AEAB NCC1(CC(F)(F)F)CCC1 306346360 BAMXGKRTTDVNKL-UHFFFAOYSA-N 167.174 2.068 0 40 AEAB Cc1nc2ccc(C=O)cc2s1 226151 YWWCWMXKLGRFNX-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB in-vitro C[C@@]12CCC(=O)C[C@H]1CCCC2=O 3108522 ZJSVCHHHFPMBHS-LDYMZIIASA-N 180.247 2.115 0 40 AEAB CC(=O)[C@@]1(O)C[C@H](C(C)C)CC[C@@H]1C 3846088 LOPUYORVLDMMJK-MVWJERBFSA-N 198.306 2.399 0 40 AEAB C[C@@H]1C[C@@H]1c1ccc(CCC(=O)O)o1 4219158 UGXZHPJNQVWWGB-APPZFPTMSA-N 194.230 2.420 0 40 AEAB in-vitro Cc1cc(=O)c2c(F)ccc(F)c2[nH]1 8628511 SEORIAWRWRGAAN-UHFFFAOYSA-N 195.168 2.115 0 40 AEAB COc1c(C)cnc(Cl)c1C 21983104 QXMOXSSBNNOMEC-UHFFFAOYSA-N 171.627 2.360 0 40 AEAB O=C1CCCC12CCCC2 32214209 QRYJGVNQNLCGGZ-UHFFFAOYSA-N 138.210 2.300 0 40 AEAB CCC(=O)Nc1ccccc1[C@H](C)O 35646722 WGKOAGBLNHNXLH-QMMMGPOBSA-N 193.246 2.088 0 40 AEAB CCc1c(C(C)(C)C)noc1N 36916575 CTZRHLUYFXYBLA-UHFFFAOYSA-N 168.240 2.117 0 40 AEAB in-vitro CCCN(C)C[C@@H](N)c1ccccc1 37098245 DHMHVRXMKOEJNE-GFCCVEGCSA-N 192.306 2.028 0 40 AEAB Cc1cc(C)c2c(n1)CCCN2 40165658 XRRDQLXQFFVCHI-UHFFFAOYSA-N 162.236 2.057 0 40 AEAB CC(C)(C)CC(=O)c1ncco1 43210533 LJIPEBTUFPMBKT-UHFFFAOYSA-N 167.208 2.294 0 40 AEAB CC(=O)Cc1c(F)ccc(C)c1F 43502065 NMLYUWZDQOPADA-UHFFFAOYSA-N 184.185 2.405 0 40 AEAB CC(=O)Cc1c(F)ccc(F)c1F 43502167 FYLJYJAACVPMRM-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB OCCCc1cccc2cc[nH]c12 44382901 JNCJEZANUKZTMJ-UHFFFAOYSA-N 175.231 2.093 0 40 AEAB CC[C@H]1C[C@@H](C)CCC1=O 44468471 JLDKNBCKXFZIQO-YUMQZZPRSA-N 140.226 2.402 0 40 AEAB in-vitro CC(C)c1cc2c([nH]c1=O)CCCC2 49806790 JDKVZWXJGUCQBN-UHFFFAOYSA-N 191.274 2.377 0 40 AEAB CC[C@@H](O)c1c[nH]c(=S)c(C)c1 72222742 KDRATNAXMPJMPC-MRVPVSSYSA-N 183.276 2.496 0 40 AEAB OCc1ccc2[nH]cc(Cl)c2c1 212964059 GOLFNOZRLZIGDK-UHFFFAOYSA-N 181.622 2.314 0 40 AEAB CCC(C)(C)CCCO 2578826 VZWIUKUDEGQHIO-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB COc1cc(N)ccc1OCC(C)C 20216295 JWWOHBIBCGOLJG-UHFFFAOYSA-N 195.262 2.312 0 40 AEAB Cc1nc2c(c3c1CCC3)CCC2 22113228 VRJSLAVXISZUBO-UHFFFAOYSA-N 173.259 2.367 0 40 AEAB CC[C@H](C)[C@H](C)NC1CCN(C)CC1 37267019 BSNNOZDHAUFZCB-QWRGUYRKSA-N 198.354 2.105 0 40 AEAB CCC[C@H](N)c1ccc(N)cc1 39951810 GUGALTXTQWZPHB-JTQLQIEISA-N 164.252 2.069 0 40 AEAB O=C1CCCC[C@H]1C(=O)c1ccco1 43651235 JAPWLIQHRLXBEU-MRVPVSSYSA-N 192.214 2.222 0 40 AEAB Oc1c(F)cccc1C(F)F 47203416 DLYHXHFEHMGRJX-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB OC[C@@H]1C[C@H]1c1ccccc1Cl 62720314 RZJAJOIACSLQFY-IONNQARKSA-N 182.650 2.436 0 40 AEAB CC[C@H](O)c1ccc(Cl)nc1 72225848 DOBCZENUOWMERS-ZETCQYMHSA-N 171.627 2.178 0 40 AEAB Cc1oc2ccccc2c1C(=O)O 75566005 QNMGYGHSTHUNJI-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB in-vitro CCc1cc(C=O)n(C(C)C)c1 78404965 KGNXCCILUNWYEA-UHFFFAOYSA-N 165.236 2.444 0 40 AEAB Clc1cccc2ocnc12 95093337 QNDGTSQNWUXVEA-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB O=C1[C@@H]2CC[C@@H]1c1ccccc12 100994279 NBMWNWXUHOADTD-NXEZZACHSA-N 158.200 2.230 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1ccsc1 242592175 OKWLSGLYGFANEW-ZQARSLAVSA-N 167.277 2.199 0 40 AEAB CCCNc1ccn(C(F)F)n1 256054067 UUTSUPDFIXNRID-UHFFFAOYSA-N 175.182 2.100 0 40 AEAB OC[C@H]1CCC[C@@H](OC(F)(F)F)C1 953119725 LSZIYBRZAOUUQD-NKWVEPMBSA-N 198.184 2.074 0 40 AEAB F[n+]1cc(Cl)cc(Cl)c1 388509 DLFBDKSWBZTFCW-UHFFFAOYSA-N 166.990 2.014 0 40 AEAB O=C(O)/C=C(\Cl)c1ccccc1 1646251 SYLUOHMELSXJDK-VURMDHGXSA-N 182.606 2.351 0 40 AEAB CC[C@]1(O)CCC[C@@H](C)C1 3846052 DWOSOCLEZSERQX-BDAKNGLRSA-N 142.242 2.338 0 40 AEAB Cc1ccc(OCC(F)F)c(N)c1 16677999 SWGSPWSEXUKXSO-UHFFFAOYSA-N 187.189 2.221 0 40 AEAB C[C@@H](O)/C=C\[C@H]1CC=CCC1 17287390 QSDOLTSXPSKQQC-LKMPMBSTSA-N 152.237 2.280 0 40 AEAB CCOc1ccc(F)cc1C(C)=O 19871251 ZUNBXDUDKDEFNN-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB C[C@@H]1CCCC[C@@H]1NC1CC1 22144322 MQBABLCKMOESHI-SCZZXKLOSA-N 153.269 2.317 0 40 AEAB O=C(Oc1ccco1)c1ccccc1 33836305 HMUXGYCCWIHXMK-UHFFFAOYSA-N 188.182 2.499 0 40 AEAB C[C@H](Cc1ccsc1)C(=O)O 39038509 ZJYPHKVAJKRRDC-ZCFIWIBFSA-N 170.233 2.011 0 40 AEAB CC(C)c1cccc(CO)c1 39103027 LZTPHEMZYFRQGB-UHFFFAOYSA-N 150.221 2.302 0 40 AEAB in-vitro C[C@@H](C(=O)O)c1cc(F)cc(F)c1 41203390 MLZLGSOLBOLYJW-RXMQYKEDSA-N 186.157 2.153 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccc(F)cc1 54588620 IYRRLASAFLFIDO-ONGXEEELSA-N 179.238 2.149 0 40 AEAB CCC(=O)N1c2ccccc2C[C@H]1C 59344854 KKCFSVPLGGTSCY-SECBINFHSA-N 189.258 2.374 0 40 AEAB CCOc1ccc([C@@H]2C[C@H]2CO)cc1 70453313 HSFPALAWKRAGOX-JQWIXIFHSA-N 192.258 2.181 0 40 AEAB CC(C)c1ccccc1C(=N)N 75848010 BHYXXEWWAFJISQ-UHFFFAOYSA-N 162.236 2.094 0 40 AEAB C[C@@H]1[C@@H](N)C[C@H]1c1ccccc1 78210747 XQANGUZDPFHVLC-GDPRMGEGSA-N 161.248 2.137 0 40 AEAB Fc1ccc(-n2cccc2)nc1 83609989 LEULOVQNKUYFEY-UHFFFAOYSA-N 162.167 2.011 0 40 AEAB Cc1cc(C)c2cc(N)ccc2n1 95347594 FIXPRKPDAIMNAY-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB in-vitro CCOc1cc([C@H](C)O)ccc1OC 95637140 HEODDLYXMFYQES-QMMMGPOBSA-N 196.246 2.147 0 40 AEAB CCCC[C@H](NN)C(CC)CC 104570022 QLUZKKLUUNWDMT-JTQLQIEISA-N 172.316 2.445 0 40 AEAB CCNc1cc(C)cc(C)c1N 223775436 KZSLKOQSXOKRAN-UHFFFAOYSA-N 164.252 2.317 0 40 AEAB CC(C)(O)[C@@H]1CCC[C@@H](F)C1 584905814 CYHDTGZPXYZGOK-HTQZYQBOSA-N 160.232 2.286 0 40 AEAB Cc1nc(-c2cnoc2C)cs1 1392463 RFEMBDYIVOPXDL-UHFFFAOYSA-N 180.232 2.415 0 40 AEAB C/C=C/[C@@H](O)c1ccccc1 1591833 RMTAYCVXTPSMJQ-GCEAOBNSSA-N 148.205 2.296 0 40 AEAB Cc1ccc([C@H]2OC[C@H](C)O2)cc1 1628414 VPBUQMKUEPQXKR-ONGXEEELSA-N 178.231 2.429 0 40 AEAB CCOC(=O)c1ccn2ccccc12 5718125 GDDGFXKIAMPUBV-UHFFFAOYSA-N 189.214 2.116 0 40 AEAB Cc1cc(C)c2c(n1)NCCC2 36381076 DXIRHDQUVVQLGI-UHFFFAOYSA-N 162.236 2.057 0 40 AEAB Cc1nc(C(C)(C)C)sc1C(=O)O 36928978 YHLQWXNPKLIQMJ-UHFFFAOYSA-N 199.275 2.447 0 40 AEAB in-vitro COCCC(=O)C1CCCCC1 42436364 WNNVMUMOYOXZOA-UHFFFAOYSA-N 170.252 2.172 0 40 AEAB Cc1ccc2[nH]c(C(=O)O)cc2c1C 43314219 RNIQITJZXPDRHH-UHFFFAOYSA-N 189.214 2.483 0 40 AEAB in-vitro CCc1csc([C@](C)(N)CC)n1 50181961 KHPZVUCCSQSHRR-SECBINFHSA-N 184.308 2.289 0 40 AEAB CC[C@@H](C)[C@@H]1CCCNC1 72208065 GZLCJTRHCRKLOQ-RKDXNWHRSA-N 141.258 2.032 0 40 AEAB CC(C)=C[C@H]1C[C@H]2C[C@@H]2C1=O 101042766 BQQHXKCKJZJHLC-CIUDSAMLSA-N 150.221 2.178 0 40 AEAB F[C@@H]1CC=C(S)CC1 104092033 SQYNOTVRDPKNAD-RXMQYKEDSA-N 132.203 2.322 0 40 AEAB CC(C)(C)[C@H](NN)c1ccccc1 104565658 KFKCCTRYYACZQC-SNVBAGLBSA-N 178.279 2.237 0 40 AEAB Cc1ccc([C@@H]2OC[C@H](C)O2)cc1 1628415 VPBUQMKUEPQXKR-GXSJLCMTSA-N 178.231 2.429 0 40 AEAB CCN(CC)C(=O)[C@H]1CC=CCC1 1733514 PKSZJQRJWFUMHT-JTQLQIEISA-N 181.279 2.211 0 40 AEAB CC1=CC[C@@H]([C@H](C)CO)CC1 4528592 ZTYHGIAOVUPAAH-NXEZZACHSA-N 154.253 2.361 0 40 AEAB endogenous,in-man Cc1ccsc1/C=C\C(=O)O 6413393 AUFDGOVNVKDTEB-IHWYPQMZSA-N 168.217 2.154 0 40 AEAB Cc1ccc(NC(=O)C2CC2)cc1F 33005440 MAXZLEZZJZPNKA-UHFFFAOYSA-N 193.221 2.483 0 40 AEAB CCC[C@@]1(C)CCCNC1 34423834 BXAVWTMYJUJAAX-VIFPVBQESA-N 141.258 2.176 0 40 AEAB in-vitro c1cc(C2=NCCCC2)co1 35070763 YDKWORBMTVNCRE-UHFFFAOYSA-N 149.193 2.253 0 40 AEAB CO[C@@H]1CCCC[C@H]1CCNC1CC1 85396356 HBNPELOPHMIBSB-CMPLNLGQSA-N 197.322 2.334 0 40 AEAB O=CO[C@H]1C[C@@H]2CC[C@@]13CC=CC[C@H]23 104290368 JVQVLGLYWWCZPJ-WHOHXGKFSA-N 192.258 2.294 0 40 AEAB OCc1ccc2c(Cl)ccnc2c1 146139783 FRONIFQNPCAWAG-UHFFFAOYSA-N 193.633 2.381 0 40 AEAB Cc1c(NCCC(C)C)cnn1C 256051352 IVCDGFDOTKZJSX-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB O=C(O)CC12CC(C(F)(F)F)(C1)C2 953109388 GZENETPOWWTEMZ-UHFFFAOYSA-N 194.152 2.194 0 40 AEAB CCC[C@H](C)[C@H](O)C(C)C 1680043 PSCLFHNWSAXNJL-DTWKUNHWSA-N 144.258 2.440 0 40 AEAB C[C@H]1CCCC[C@H]1NC1=NCCS1 3259303 AFOLMFKYZXWSRG-DTWKUNHWSA-N 198.335 2.258 0 40 AEAB CC[C@@H](C)C(=O)Nc1cccc(C)n1 5569048 DILNQFOKCSVIHM-MRVPVSSYSA-N 192.262 2.375 0 40 AEAB C[C@@H]1CCCCN1c1ccc(N)cn1 11568739 ZWFDUGBJEATHNP-SECBINFHSA-N 191.278 2.043 0 40 AEAB Oc1cccc(-c2ccccn2)c1 14983528 UWDBMZOJTCSRGW-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB in-vitro COC[C@H](C)NCC1CCCCC1 19904459 HRBZZQFSEAIHMJ-JTQLQIEISA-N 185.311 2.191 0 40 AEAB COCCCNCc1cccc(C)c1 20142135 ZDRMWZZFTGEUPH-UHFFFAOYSA-N 193.290 2.121 0 40 AEAB CCCc1c(C(F)(F)F)noc1N 26512553 FYFXEVHXZWKQBY-UHFFFAOYSA-N 194.156 2.228 0 40 AEAB Cc1ccc2nc(CN)ccc2c1 34929131 BQBFGLGURDBSPO-UHFFFAOYSA-N 172.231 2.002 0 40 AEAB CC[C@@H](CO)N[C@@H](C)C1CCCCC1 37238555 DOHZDLAMTALOCE-JQWIXIFHSA-N 199.338 2.316 0 40 AEAB Cc1cc(C)c2cccnc2c1N 40538029 DRHJZHQVQPOHSW-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB C1=C[C@H](c2cncnc2)CCC1 45028382 ICFVAAYTQXDLJY-VIFPVBQESA-N 160.220 2.300 0 40 AEAB Cc1nc(NC(C)C)ccc1[C@H](C)O 72224046 ZIFCUXFHOTWKME-VIFPVBQESA-N 194.278 2.264 0 40 AEAB Cc1ccc(C)c(COC[C@@H](C)N)c1 82530725 TUMXKSNZGCMIKL-LLVKDONJSA-N 193.290 2.167 0 40 AEAB NCc1cnc2c(c1)CCCCCC2 83251475 JYFDEYOKRLSNNT-UHFFFAOYSA-N 190.290 2.199 0 40 AEAB CC1(C)CC[C@@H](C(F)(F)F)N1 84326414 OGRSMZWXEZMKEL-YFKPBYRVSA-N 167.174 2.079 0 40 AEAB O=[S@](O)c1ccc(Cl)cc1F 95483762 QHGXYUNMOUFJOP-UHFFFAOYSA-N 194.614 2.060 0 40 AEAB COc1cc(F)c(C=O)cc1Cl 104501453 XLMFLLZPHARXSO-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB OC[C@@H](C1=CCC1)c1ccccc1 205467646 XVCODDPQYROILP-GFCCVEGCSA-N 174.243 2.483 0 40 AEAB CC(C)(C)c1cccc(C(N)=O)c1 1556238 VYZIRLYFWZFTRE-UHFFFAOYSA-N 177.247 2.083 0 40 AEAB CCN[C@H](CC(=O)O)C1CCCCC1 2597530 NDLJZKVFGYXKPI-SNVBAGLBSA-N 199.294 2.020 0 40 AEAB CCC[C@H](C)C(=O)NCc1ccco1 4549653 SDXWJKYINIMUBN-VIFPVBQESA-N 195.262 2.332 0 40 AEAB O=C1CCC=Cc2c(O)ccc(O)c21 4962360 ILTSDZFEFIAQBI-UHFFFAOYSA-N 190.198 2.088 0 40 AEAB Cc1csc([C@H](O)C(F)(F)F)n1 8132971 SGULJTUXTIWLEU-BYPYZUCNSA-N 197.181 2.047 0 40 AEAB in-vitro Cc1csc([C@H](N)C(C)C)n1 11631781 HRPQUPNPOOYPHA-SSDOTTSWSA-N 170.281 2.107 0 40 AEAB CCOc1ccc(-c2nnco2)cc1 12943676 VMZKCSLEWSRRPN-UHFFFAOYSA-N 190.202 2.135 0 40 AEAB C[C@H](Cc1cccc(F)c1)C(=O)O 15014786 ZNGQTWWSSQMYIO-SSDOTTSWSA-N 182.194 2.089 0 40 AEAB in-vitro C[C@H]1CCCC[C@@H]1NCCCN(C)C 19958220 KBRBFFKVRBYBAD-RYUDHWBXSA-N 198.354 2.106 0 40 AEAB CC(C)(C)c1nc(C(=O)O)cs1 20357783 XHUAGBHLKPPECG-UHFFFAOYSA-N 185.248 2.139 0 40 AEAB in-vitro N[C@@H]1C[C@@H]1c1ccc(Cl)cc1 32006479 VQLXPSANRSPTEZ-RKDXNWHRSA-N 167.639 2.155 0 40 AEAB in-vitro CC[C@@](C)(O)c1cccc(F)c1 37415641 OATBDRSSZJNKDQ-SNVBAGLBSA-N 168.211 2.443 0 40 AEAB c1ccc2nc3c(nc2c1)CSC3 38234769 OSKBIJDQSJQRQK-UHFFFAOYSA-N 188.255 2.377 0 40 AEAB Nc1ccc([C@@H]2CCCCN2)cc1 44135453 KPGZVNSUMRWAHL-NSHDSACASA-N 176.263 2.083 0 40 AEAB CNCC1CCC(C)CC1 63145444 YOWDIFFRPQPISZ-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB in-vitro O=C(c1cccnc1)[C@@H]1CCSC1 69983448 PUNSDUKLJAQBLA-SECBINFHSA-N 193.271 2.017 0 40 AEAB c1ccc2c(c1)[C@@H]1CC[C@H]2CN1 75544152 PWDGMCPUUAQNLI-KWQFWETISA-N 159.232 2.208 0 40 AEAB Fc1cccc(F)c1-c1ncc[nH]1 75898986 MWFNVJJSPLYKFE-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB CN[C@@H](C)c1ccc(Cl)cn1 87286127 VUBSUCPNROIAGJ-LURJTMIESA-N 170.643 2.015 0 40 AEAB CCCOc1ccc(C=O)c(F)c1 90413511 UKUMYIXICXOQQR-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB C=C/C=C(\C=C/C)[C@@](CC)(CO)NC 95532020 PEMLBAXSWHIHQQ-CUDPKRCPSA-N 195.306 2.035 0 40 AEAB CCN(CC)c1ccc(C)nc1 98175573 UCQYBMGPDGLJJS-UHFFFAOYSA-N 164.252 2.236 0 40 AEAB C1=CCP(c2ccccc2)C1 104398284 DIDYFHDMZBSXIN-UHFFFAOYSA-N 162.172 2.364 0 40 AEAB CCCC[C@H](CNN)c1ccccc1 104566788 XLCJPVAXGVYPPB-GFCCVEGCSA-N 192.306 2.424 0 40 AEAB OC1(c2cccc(F)c2)CC=CC1 261507978 ONUKHGHMHSHCHI-UHFFFAOYSA-N 178.206 2.363 0 40 AEAB CCO[C@H](C)Oc1ccccc1 2042596 WDAPDTRODNUPPB-VIFPVBQESA-N 166.220 2.448 0 40 AEAB CCC(C)(C)CCC(=O)O 2578824 CDDLKCXJAFKTMW-UHFFFAOYSA-N 144.214 2.287 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@H]1C(=O)O 3846064 NZTAYUZDCFZKGA-XHNCKOQMSA-N 170.252 2.389 0 40 AEAB COc1cccc2cc([C@@H](C)O)oc12 4060891 TWTVUBWIPNITCU-SSDOTTSWSA-N 192.214 2.495 0 40 AEAB CCOC(=O)N[C@@H]1C[C@@H]2C=C[C@H]1CC2 5084600 BYMDTBMTLHXZKJ-KXUCPTDWSA-N 195.262 2.087 0 40 AEAB O=C(O)[C@@H]1[C@H]2C=Cc3ccccc3[C@H]21 5412282 OTXCMHYEZWZTPS-HBNTYKKESA-N 186.210 2.128 0 40 AEAB CC[C@@H](Nc1cccc(C)c1)C(=O)O 8702731 HEURZHYWCRCFGF-SNVBAGLBSA-N 193.246 2.270 0 40 AEAB OCc1ccc(-c2cccs2)nc1 12370502 OLHQRPWNQRBQMA-UHFFFAOYSA-N 191.255 2.302 0 40 AEAB in-vitro CCC[C@H]1CCC(=O)C1 33992087 TWKQLPXRUHHFBU-ZETCQYMHSA-N 126.199 2.156 0 40 AEAB CNc1cnc2ccccc2c1 39245342 LDSALEAEBWQIDS-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB in-vitro CN[C@@H]1CCc2c(C)cccc21 42405231 PMPASAQGWOEAHB-LLVKDONJSA-N 161.248 2.202 0 40 AEAB CCCC(CCC)N[C@H]1CCN(C)C1 42544749 PLHSVMWJUGVAMI-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB CC(C)(C)Oc1cc(Cl)ncn1 48630992 FCLFWZQFYKAMGS-UHFFFAOYSA-N 186.642 2.307 0 40 AEAB C[C@H]1CCN[C@@H](c2ccco2)C1 69940537 CIBCBUOWFZOYNS-DTWKUNHWSA-N 165.236 2.340 0 40 AEAB in-vitro Fc1ccc(Oc2cn[nH]c2)cc1 95095551 ZGCCYAOIWXAILE-UHFFFAOYSA-N 178.166 2.341 0 40 AEAB Cc1cnc(F)cc1Br 95496211 MGEKKKTXWYECMW-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB in-vitro CC(=O)[C@H]1C[C@H](C(C)C)CCC1=O 107639846 UEMHJLQEPJICIC-NXEZZACHSA-N 182.263 2.217 0 40 AEAB Cc1cccc(O[C@@H]2CC[C@H]2O)c1C 704030755 PQEIPAZCUDKNDK-ZYHUDNBSSA-N 192.258 2.206 0 40 AEAB c1ccc(C2OCCCO2)cc1 368972 LNEMDIUSUQPKIP-UHFFFAOYSA-N 164.204 2.122 0 40 AEAB Cc1cccc(-n2cccc2)n1 1519973 LXXUXLJNPUCMQS-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB Cn1c(C=O)cc2c(Cl)nccc21 1591562 XCUVQRVFUBBOCT-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB Cc1ccccc1C(C)(C)O 1685151 UZRCLVBKYONQEI-UHFFFAOYSA-N 150.221 2.222 0 40 AEAB in-vitro Cn1cccc(Cl)c1=S 2575616 KUSRECUBIDATSO-UHFFFAOYSA-N 159.641 2.408 0 40 AEAB CC[C@H](C)NC(=S)N[C@@H](C)CC 6129943 QTOGVESSTRJHKB-YUMQZZPRSA-N 188.340 2.048 0 40 AEAB in-vitro O=C(O)CCc1ccc2c(c1)CCC2 9280482 RYDLHBJFDFGPNP-UHFFFAOYSA-N 190.242 2.193 0 40 AEAB OCCc1c[nH]c2cccc(Cl)c12 14984943 DCAPAWBGZKNLGC-UHFFFAOYSA-N 195.649 2.356 0 40 AEAB C[C@@](Cl)(CN)c1ccccc1 25723317 UQPDWFWLEFOKOP-SECBINFHSA-N 169.655 2.099 0 40 AEAB CNc1ccc(OC)cc1C 34319916 MZMCAKDBWLUQPE-UHFFFAOYSA-N 151.209 2.045 0 40 AEAB CC(C)Oc1cccc(F)c1N 37420203 RJXAMCTYVUCLDF-UHFFFAOYSA-N 169.199 2.195 0 40 AEAB CCCCCNc1ccn(C)n1 37471700 HYTBHKKILWXGFP-UHFFFAOYSA-N 167.256 2.022 0 40 AEAB CC(=O)[C@@H]1Cc2ccc(F)cc2C1 38540562 CMBMMXSLPWDLNP-SECBINFHSA-N 178.206 2.130 0 40 AEAB C[C@]1(Cc2ccccc2)CCNC1 62181486 OIPKYGFIHKAGAC-GFCCVEGCSA-N 175.275 2.229 0 40 AEAB CCO[C@@H]1C[C@@H](O)C12CCCCC2 71372485 XNSLECDIDNVTEC-NXEZZACHSA-N 184.279 2.107 0 40 AEAB in-vitro CCCNc1ccc(C=O)c(C)n1 72224239 VPEWCSPPHQOEEU-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB C[C@@H]1CCC(C)(C)CNC1 77293147 IYYQARJZXVQRAB-MRVPVSSYSA-N 141.258 2.032 0 40 AEAB in-vitro N#Cc1ncc(N=C=S)cc1Cl 142580201 OUFCLCMJUZPIEN-UHFFFAOYSA-N 195.634 2.341 0 40 AEAB CCCCN1C[C@H](O)C[C@H]1CC(C)C 242390158 ABHXTRZCVLOGBB-VXGBXAGGSA-N 199.338 2.268 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)C[C@H]2CO 245241059 WREABXXKKKIEKF-ATZCPNFKSA-N 168.280 2.441 0 40 AEAB Cc1cc(C(=O)O)c2cccnc2c1 306282297 ZCFKSOWOZJUHPK-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB FC(F)c1ccc2nccn2c1 575629115 JRQFYHZHOLQRKZ-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB CC(C)C(=O)C1CCCC1 1683929 CPMFTFZWDCIXLE-UHFFFAOYSA-N 140.226 2.402 0 40 AEAB Cc1ccccc1P(C)(C)=O 3165241 ZQMFERHXBGSCNS-UHFFFAOYSA-N 168.176 2.243 0 40 AEAB C/C=C/C=C/C=C/C=C/C(=O)O 15022285 XJMGDZBZBKBSLJ-GAXCVXDLSA-N 164.204 2.316 0 40 AEAB in-vitro COc1cc(C)c(OC)c(C)c1 15119446 CRIIPKLNFKGQHC-UHFFFAOYSA-N 166.220 2.321 0 40 AEAB Cc1ccc(-c2cc(N)n[nH]2)cc1F 19508795 CDYUNEIAANXJSR-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB C[C@@]1(c2ccccc2)CCCN1 38949175 ITJABDJLKCWTDJ-NSHDSACASA-N 161.248 2.285 0 40 AEAB in-vitro COc1cc(F)cc(C(C)=O)c1 39072376 BRFKUZHHUNUCPU-UHFFFAOYSA-N 168.167 2.037 0 40 AEAB Cc1cc(CN2CCC[C@@H](C)C2)no1 39985794 FKIOCZKGKVNSNW-SECBINFHSA-N 194.278 2.215 0 40 AEAB CC(C)C(=O)c1cc(F)ccc1O 41201942 DBSGXVTXDPPVDE-UHFFFAOYSA-N 182.194 2.370 0 40 AEAB Cc1ccc(/C=C/[N+](=O)[O-])s1 42905207 IGZZBRRQXUHTKJ-SNAWJCMRSA-N 169.205 2.304 0 40 AEAB CC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 71376174 BQHMSUVJSDUCDP-AEJSXWLSSA-N 195.306 2.337 0 40 AEAB c1cc2c(s1)CSC2 81127349 JBJYYMPHNYTRKM-UHFFFAOYSA-N 142.248 2.495 0 40 AEAB Cc1nc(C)c(Br)o1 84324537 IPCANAGBSFRNQQ-UHFFFAOYSA-N 176.013 2.054 0 40 AEAB in-vitro Cc1cc(C(F)(F)F)cc(C=O)n1 91695864 OCADAPFIMWAPFL-UHFFFAOYSA-N 189.136 2.221 0 40 AEAB COc1cc(F)c2ncccc2c1 95830352 QNAGGMHGCWSLMV-UHFFFAOYSA-N 177.178 2.383 0 40 AEAB CO[C@@H](C)c1nc2ccccc2[nH]1 95923613 SCNIZJJJBSCYAV-ZETCQYMHSA-N 176.219 2.270 0 40 AEAB CCCc1ccc(CNC(C)C)n1C 226020660 DCTCCYKNRDBLFC-UHFFFAOYSA-N 194.322 2.476 0 40 AEAB CC(C)(O)c1ccc2cc[nH]c2c1 257918020 OEQQGWNNEXQFSE-UHFFFAOYSA-N 175.231 2.395 0 40 AEAB N=C(N)SCCCc1ccccc1 3634176 CHXSUCBTWYXSOC-UHFFFAOYSA-N 194.303 2.246 0 40 AEAB Cc1cc(N(C)C)ccc1N=O 4522695 KICWKHOVWUGRGZ-UHFFFAOYSA-N 164.208 2.459 0 40 AEAB C/C(=C/c1ccc(F)cc1)C(=O)O 5502675 AQQMERSMRLTKCK-SREVYHEPSA-N 180.178 2.314 0 40 AEAB c1cc2[nH]c3ccncc3c2cn1 11535657 PHHUQAFGPIDWPU-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB CCCCc1nc(C)c(C(=O)O)s1 32627569 LJKKXYIDMGLOKA-UHFFFAOYSA-N 199.275 2.492 0 40 AEAB in-vitro Nc1cc2ccccc2[nH]c1=S 33753463 WPFIJUWKLJCQOO-UHFFFAOYSA-N 176.244 2.480 0 40 AEAB C=CC(=O)N[C@@H](C)c1ccccc1 34334233 RBVOJZBQNQTPRA-VIFPVBQESA-N 175.231 2.050 0 40 AEAB CC(C)c1nccn1[C@H]1CCC[C@H]1O 37694209 WUCJSIYBKBJLGC-VHSXEESVSA-N 194.278 2.092 0 40 AEAB CN[C@H](C)CCc1cccc(F)c1 37948084 YDDMSSJQEUPYGZ-SECBINFHSA-N 181.254 2.366 0 40 AEAB C[C@H]1C[C@@H]1C(=O)N(C)C1CCCCC1 40161637 RPDVHKWYANXMRJ-ONGXEEELSA-N 195.306 2.434 0 40 AEAB O=C(c1ncco1)C1CCCC1 43210515 PULLTOZALWAOCN-UHFFFAOYSA-N 165.192 2.048 0 40 AEAB Cc1cccc(C2([C@@H](C)O)CC2)c1 84333232 SDAJCERMEGLIHV-SNVBAGLBSA-N 176.259 2.407 0 40 AEAB CC[C@@](C)(O)c1cccc(N(C)C)c1 95739067 KMCXXYQZUPALSG-GFCCVEGCSA-N 193.290 2.370 0 40 AEAB O=c1cc(C(F)F)c2ccccc2[nH]1 96529415 PGEOEENJJFSKJT-UHFFFAOYSA-N 195.168 2.466 0 40 AEAB COCCc1ccc(C=O)n1C(C)C 226030627 VCKLQPYRIZKJMD-UHFFFAOYSA-N 195.262 2.070 0 40 AEAB C[C@H](F)COC(C)(C)C 1083806319 IJLOXDDWRPWOLK-LURJTMIESA-N 134.194 2.160 0 40 AEAB C[C@@H]1CC=C(N2CCOCC2)CC1 1737742 FBHLCIJCPITMOA-SNVBAGLBSA-N 181.279 2.023 0 40 AEAB Fc1ccccc1[C@@H]1CCCNC1 2577377 YOMCWKRMVZBBBD-SECBINFHSA-N 179.238 2.293 0 40 AEAB C[C@@H]1CC[C@H](CO)[C@H](C)C1 4365430 DGEPZINOUXMMAS-IWSPIJDZSA-N 142.242 2.051 0 40 AEAB c1ccc(-n2cnc3cnccc32)cc1 6400013 CTOGPLXHZSSJBE-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB in-vitro CCOC(=O)c1cc(Cl)ncc1C 14982417 GFJZRVALPSSHSN-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB in-vitro Cc1cc(C(=O)O)cc2cccnc12 21958028 KGSKTDIRLHAAMI-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB Cc1ccccc1N[C@H]1CCC[C@@H]1O 37689974 YPPKVEUMNCXZCR-RYUDHWBXSA-N 191.274 2.320 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@@H]1CN 54587149 WJMIKVCEQHTAPZ-LDYMZIIASA-N 179.238 2.196 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 62714019 NRJMRNYOBYETKQ-XVYDVKMFSA-N 198.212 2.449 0 40 AEAB CCCn1ccc([C@@H](C)NC)c1 78405823 IYFDUXYWOWTFGO-SECBINFHSA-N 166.268 2.179 0 40 AEAB C[C@@H](N)c1ncc(Cl)cc1Cl 78676187 IEIMANXIFJWWFP-SCSAIBSYSA-N 191.061 2.408 0 40 AEAB CC1(C)CNc2ccccc2C1=O 84767095 BMKSSTGBDKHCLZ-UHFFFAOYSA-N 175.231 2.321 0 40 AEAB in-vitro CCCCCc1cncc(N)c1 96528284 QEWAMMTYQODNAL-UHFFFAOYSA-N 164.252 2.397 0 40 AEAB CC1(C)CCc2cc(O)ccc2O1 338213 FKUWKXIPPULUCW-UHFFFAOYSA-N 178.231 2.496 0 40 AEAB biogenic,in-vitro CCc1cc(C)c(O)c(CC)n1 493525 OJTCDHYFBRLNIN-UHFFFAOYSA-N 165.236 2.220 0 40 AEAB Cc1ccc[n+](Cc2ccccc2)c1 1099945 KPLXPAJPJHQENL-UHFFFAOYSA-N 184.262 2.331 0 40 AEAB C[C@H](O)CN1CCCCCCCC1 1586818 CKIDKQQLMZVMSH-NSHDSACASA-N 185.311 2.023 0 40 AEAB CCCCCOC(=O)C(C)C 1841212 UYGGIIOLYXRSQY-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB Cc1cc[n+]2c3c(cccc13)CCC2 3167860 CZAUXUVWLIAIIP-UHFFFAOYSA-N 184.262 2.382 0 40 AEAB COc1ccccc1[C@H]1CCCNC1 14628985 AFHWNVZETLZAGN-JTQLQIEISA-N 191.274 2.162 0 40 AEAB Oc1cccc(F)c1C1CC1 18340831 UOUXNWORUQPCBY-UHFFFAOYSA-N 152.168 2.409 0 40 AEAB CO[C@@H]1CCC[C@H](C)C1 19230179 YCPDYLJKHHAUBS-JGVFFNPUSA-N 128.215 2.212 0 40 AEAB in-vitro Cc1cc(C)cc(OCCCO)c1 19786158 LKXVNGOUJUZNTG-UHFFFAOYSA-N 180.247 2.065 0 40 AEAB CC[C@@H](N)Cc1ccc(F)cc1 32006461 ZMIKPURLVPIOCM-SNVBAGLBSA-N 167.227 2.106 0 40 AEAB in-vitro C=Cc1ccc(C)o1 33505893 LTQOQNQWJBSGPF-UHFFFAOYSA-N 108.140 2.231 0 40 AEAB O[C@H]1CCCC[C@@H]1NC1CCCCC1 37490595 TYGHMBIHLZRATP-RYUDHWBXSA-N 197.322 2.212 0 40 AEAB Cc1noc(-c2ccsc2)n1 61957959 XTOXEMVKQUJMFN-UHFFFAOYSA-N 166.205 2.107 0 40 AEAB Cc1ccccc1[C@@H]1CN[C@@H](C)C1 68576637 TZDTZINRPCSMRZ-QWRGUYRKSA-N 175.275 2.460 0 40 AEAB in-vitro Cc1cc2c(cc1C)NCC2 78730599 ISDNDQYXHHLGQN-UHFFFAOYSA-N 147.221 2.271 0 40 AEAB in-vitro C/C=C/CC1=C(C)C[C@@H]2OC(=O)[C@@H]12 86864959 ZYOIERVDBAKXBR-OHINUGQQSA-N 178.231 2.214 0 40 AEAB Nc1cnc(C(F)(F)F)c(Cl)c1 95768345 PYKABARHKAYWHC-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB [C-]#[N+]c1ccc([C@@H](C)O)cc1 97976206 YSSMDVVEXUBIRC-SSDOTTSWSA-N 147.177 2.291 0 40 AEAB CC1=CC[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@@H]3C)[C@H]12 227523427 JPUCFBUQBMPIGY-OHUUWBQVSA-N 178.275 2.216 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1cc(F)ccc1F 242575089 NRJMRNYOBYETKQ-NBEYISGCSA-N 198.212 2.449 0 40 AEAB C[C@H](Cc1ccc(Cl)cc1)NO 1604319 BZXHPTZUMNWGRN-SSDOTTSWSA-N 185.654 2.250 0 40 AEAB CC(C)[C@H]1CCCC[C@H]1O 1640835 IXVGVVQGNQZQGD-RKDXNWHRSA-N 142.242 2.194 0 40 AEAB in-vitro O=Cc1csc(-c2ccccn2)n1 2661414 NPVUCLKAKKBRFA-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro CCc1c(C)[nH]c2ccccc2c1=O 4634777 UUDYPKCYYIOUJD-UHFFFAOYSA-N 187.242 2.399 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 5352392 KJKODDSNIDHCKV-GJMOJQLCSA-N 168.236 2.143 0 40 AEAB Cc1ccccc1C(C)(C)C(=O)O 6071864 JUQWLDBKXSYNQU-UHFFFAOYSA-N 178.231 2.357 0 40 AEAB in-vitro Cc1cc(NC(=O)C(C)C)ccc1N 8703481 UFPDQIXCGNTOKU-UHFFFAOYSA-N 192.262 2.172 0 40 AEAB CCOC(=O)c1[nH]cc(CC)c1C 34215503 VRVOLGXNSYCRON-UHFFFAOYSA-N 181.235 2.062 0 40 AEAB CCNc1cccs1 38339190 BYGZVEKTHREAGM-UHFFFAOYSA-N 127.212 2.180 0 40 AEAB C[C@]1(CC(=O)O)CC1(Cl)Cl 39318798 WYBGYUVVQBMZJQ-YFKPBYRVSA-N 183.034 2.045 0 40 AEAB C[C@H](CO)Oc1ccccc1Cl 41203661 MUQIRKXQVBGESW-SSDOTTSWSA-N 186.638 2.100 0 40 AEAB NCC1(c2ccc(F)cc2Cl)CC1 62606988 SCPBZRFWVFNQHQ-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB CC(C)c1ccc(C(=O)O)c(N)c1 82048815 URXXVVWXSNKYOH-UHFFFAOYSA-N 179.219 2.090 0 40 AEAB Cc1ccc(N)c2[nH]ccc12 82408953 VPCXWQWWNXMPQI-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB O=C1C[C@@H]2CC[C@@]13CCC[C@H]23 100166654 ZYUNDPQOGAZCBE-QXFUBDJGSA-N 150.221 2.156 0 40 AEAB Cc1cccc2c1sc1nncn12 114362826 PRASIOLBYQWYHP-UHFFFAOYSA-N 189.243 2.252 0 40 AEAB Cc1cncc(Cl)c1C 146897259 OEFPPSAQENNKSW-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB COc1ccc(N)cc1C1CC1 149848150 WLLQORREGAXXHP-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB CN1[C@H](c2ccccc2)C1(C)C 169798857 SOJLUMSKGCNGIB-RWANSRKNSA-N 161.248 2.452 0 40 AEAB Nc1cccc(F)c1C(F)F 575629135 KFADUJKJKVRDJX-UHFFFAOYSA-N 161.126 2.346 0 40 AEAB CC(=O)Oc1ccc2c(c1)CCC2 1571219 RVAZTALKWVETPN-UHFFFAOYSA-N 176.215 2.101 0 40 AEAB C/C=C/C=C(/CC)C(=O)OCC 1583135 QOJRYYUVTJBLJM-KNOZVELGSA-N 168.236 2.462 0 40 AEAB CC(C)[N+]1=C[C@@H](C)C[C@@H](C)C1 1662143 BVPJYBCWMBWRIH-VHSXEESVSA-N 154.277 2.154 0 40 AEAB Cc1cccc(C(=O)C(C)C)n1 1691005 FKJOHLIWUYDPBP-UHFFFAOYSA-N 163.220 2.229 0 40 AEAB CNCCCCCCN1CCCCC1 2184741 HTVUMRLCVTVARC-UHFFFAOYSA-N 198.354 2.252 0 40 AEAB CNc1ccc2cc(OC)[nH]c2c1 3845253 ABWPXKMVQWVXEL-UHFFFAOYSA-N 176.219 2.218 0 40 AEAB COc1cccc([C@@H]2C[C@@H]2[C@@H](C)O)c1 20392276 HENGGWOFOKVLCL-FXAINCCUSA-N 192.258 2.180 0 40 AEAB Cc1ccccc1CNC(=O)C1CC1 32678658 OADLYJZUGPQQHD-UHFFFAOYSA-N 189.258 2.021 0 40 AEAB Cc1cccc([C@H](C)C(=O)O)c1 33801101 ZUWBVWNCAANKGU-QMMMGPOBSA-N 164.204 2.183 0 40 AEAB in-vitro COc1ccccc1[C@](C)(O)C1CC1 37462810 ADTUDJZGQNTETD-GFCCVEGCSA-N 192.258 2.313 0 40 AEAB C/C(=C\c1cc(Cl)ccc1O)CO 40545334 YOLIXZAFPOUZJK-QPJJXVBHSA-N 198.649 2.441 0 40 AEAB Cc1cc(C)c2c(c1)O[C@@H](C)C2=O 43633051 ZYZXYQDSXSMWPA-QMMMGPOBSA-N 176.215 2.267 0 40 AEAB CCNCc1ccc2cc[nH]c2c1 45206699 BZIPHVJWURTBQU-UHFFFAOYSA-N 174.247 2.277 0 40 AEAB CCOC(=N)Cc1cccs1 52900860 OICORECZJKWZOO-UHFFFAOYSA-N 169.249 2.304 0 40 AEAB CCN(CC)c1cccc(NC=O)c1 59740730 SVIPVFDSQLTSKB-UHFFFAOYSA-N 192.262 2.101 0 40 AEAB CO[C@@H](c1ccc(CN)cc1)C(C)C 85391594 QAHSSTKFTHHBJX-GFCCVEGCSA-N 193.290 2.489 0 40 AEAB Cc1ccc(N[C@@H]2CCC[C@H]2N)cc1 218875592 CFKISMIEFSOYHX-VXGBXAGGSA-N 190.290 2.287 0 40 AEAB CC(=O)CC(=O)O[C@@H]1CCCC[C@H]1C 1684774 AENUDRNWCQJABE-PSASIEDQSA-N 198.262 2.087 0 40 AEAB NC1CCCCCCCC1 1709752 APXZYWJATMOMHR-UHFFFAOYSA-N 141.258 2.448 0 40 AEAB C[C@H](N)c1nc(C(C)(C)C)cs1 3709136 FLWXMRRARGBNSW-LURJTMIESA-N 184.308 2.460 0 40 AEAB in-vitro CC(C)[C@@H]1CCCCC1=O 5442578 SDJUYPUXVFDUFF-QMMMGPOBSA-N 140.226 2.402 0 40 AEAB CC(=O)[C@H](C(=O)CC(C)C)C(C)C 31623811 SRCAIEYHDWDRMV-LLVKDONJSA-N 184.279 2.463 0 40 AEAB CC(=O)c1c(C)nc2cccc(C)n12 34538207 RFLMMRCOTYBNRN-UHFFFAOYSA-N 188.230 2.154 0 40 AEAB Cc1n[nH]c(C2CCCCC2)n1 36960809 GHTMHLSWGBWWPZ-UHFFFAOYSA-N 165.240 2.161 0 40 AEAB in-vitro C1CC(CNC2CCCC2)C1 37180292 DMIXKXVTSLSPIJ-UHFFFAOYSA-N 153.269 2.319 0 40 AEAB CCOC(=N)c1ccccc1OC 37928025 JQBFOYUAGSKFCY-UHFFFAOYSA-N 179.219 2.057 0 40 AEAB COc1cccc(-c2cocn2)c1 58518700 HGHMDFDWBVVXHS-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1cccs1 62713828 XHDAKSVCDXTSFX-FXQIFTODSA-N 168.261 2.232 0 40 AEAB Cc1ccc([C@@H](O)c2ccco2)o1 68979040 KSBKEFYHFPWQQK-JTQLQIEISA-N 178.187 2.263 0 40 AEAB Cc1cc2[nH]ccc2c(C)n1 84225961 AEBCFWXWOVLUOG-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB O=C(O)C/C=C\c1cccc(F)c1 95920174 DKMPQUMKZCYVKU-RQOWECAXSA-N 180.178 2.314 0 40 AEAB CCO[C@@H](C)n1nc(C)cc1C 95951506 PPZONQRCSNUBNX-VIFPVBQESA-N 168.240 2.055 0 40 AEAB CC(=O)[C@H]1C[C@@H](C(C)C)CCC1=O 107639850 UEMHJLQEPJICIC-VHSXEESVSA-N 182.263 2.217 0 40 AEAB CC(=O)N(C)C12CC(C(C)(C)C)(C1)C2 952983523 UITWOXBFZRXHBL-UHFFFAOYSA-N 195.306 2.434 0 40 AEAB CC[C@H](C)OC[C@@H](C)F 1083806332 JTGLOSYRKNDLMN-RQJHMYQMSA-N 134.194 2.160 0 40 AEAB CCOC(=O)/C=C/c1cccc(F)c1 1624853 LXHLBKGIOOFCAR-VOTSOKGWSA-N 194.205 2.402 0 40 AEAB CCSC(=O)NCc1ccco1 1691328 UATAQWQZXYDULM-UHFFFAOYSA-N 185.248 2.242 0 40 AEAB CC[C@@H](C)[C@@H](C)[C@@H](C)O 4578970 LBJWJHMCZHKLQU-BWZBUEFSSA-N 130.231 2.049 0 40 AEAB CC1(C)C[C@]2(C)C[C@H]1C[C@@H]2O 5741667 QNNGNRWQCQDOMF-WEDXCCLWSA-N 154.253 2.194 0 40 AEAB COc1ccccc1C1(CN)CCC1 11848928 QYBDUMVPPQVMRK-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB in-vitro COCCCN[C@H](C)c1cccs1 20142369 ZEGGMKQRGHHDEF-SECBINFHSA-N 199.319 2.435 0 40 AEAB O=C1C[C@H](c2ccccc2)CCO1 34567603 ONMHULVUDDUGQF-SNVBAGLBSA-N 176.215 2.107 0 40 AEAB C[C@@H](C(=O)O)c1cc(F)ccc1F 36156491 UAZZQZBWOSBFOW-RXMQYKEDSA-N 186.157 2.153 0 40 AEAB COc1cccc([C@@H](O)C2CC2)c1 37465568 OUZSIWJJQXTQGF-NSHDSACASA-N 178.231 2.139 0 40 AEAB in-vitro CN[C@H]1CCCc2nc(C)sc21 50329977 WQLOQZQVGNEGDS-ZETCQYMHSA-N 182.292 2.048 0 40 AEAB in-vitro CC(C)c1ccc2c(c1)NC(=O)CO2 57340655 CIDUJWLYKRNALC-UHFFFAOYSA-N 191.230 2.141 0 40 AEAB OCCCCc1ccc(F)cc1F 70769867 NXXWFZXJWVLEHE-UHFFFAOYSA-N 186.201 2.280 0 40 AEAB Cc1n[nH]c2c(F)cccc12 75883946 BRXXONKVHMOYRI-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB in-vitro Cc1ccc2cnc(C(=O)O)cc2c1 82391876 PZAQCHWKBBYXCK-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB NC12CCC3C[C@@H](C[C@H](C3)C1)C2 100067736 YIMVAVCBOZTFKH-SEQHWMEXSA-N 165.280 2.304 0 40 AEAB C[C@H]1CCC[C@H](CO)C1(C)C 217626253 QYYSLEUISLROLS-DTWKUNHWSA-N 156.269 2.441 0 40 AEAB c1ccc(CNCc2ccc[nH]2)cc1 1679613 YOGRUDYQEJQNLR-UHFFFAOYSA-N 186.258 2.305 0 40 AEAB in-vivo CCN1c2ccc(C=O)cc2C[C@H]1C 4998655 ZRYZVTDUVYAGGX-SECBINFHSA-N 189.258 2.270 0 40 AEAB N[C@@H](CF)c1cccc(Cl)c1 20285879 HMWKDSZQAOITIQ-QMMMGPOBSA-N 173.618 2.309 0 40 AEAB Cc1ccccc1[C@@H]1C[C@H]1[C@@H](C)N 36056699 PENZOSOLHRPJDU-USWWRNFRSA-N 175.275 2.446 0 40 AEAB Cc1cc(CCC(=O)O)ccc1F 36180245 CYLOSAIKMFNNEO-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB in-vitro CNC[C@@H]1C[C@@H]1c1ccccc1 36466340 MSKJTQHAEVRFRN-WDEREUQCSA-N 161.248 2.010 0 40 AEAB CC(C)C[C@@](C)(O)C(C)C 37380387 ZVKQNIUBLJYSGN-SECBINFHSA-N 144.258 2.440 0 40 AEAB C1=CC[C@]2(CC1)CCCNC2 68591794 OLDQPXDXLMZREX-JTQLQIEISA-N 151.253 2.096 0 40 AEAB in-vitro CCCNc1ccc([C@@H](N)CC)cn1 72225226 NMMRWXNVFATWLR-JTQLQIEISA-N 193.294 2.313 0 40 AEAB CCCN1CCC(F)(F)CC1 77011831 ZWKQQVDONOMRAX-UHFFFAOYSA-N 163.211 2.128 0 40 AEAB CCn1cc(C(C)C)cc1C(=O)O 78404796 IOHBKADDZBNKOO-UHFFFAOYSA-N 181.235 2.330 0 40 AEAB CCOc1cccc(CC(C)(C)O)c1 95729144 IKBPSPXDWSOMJJ-UHFFFAOYSA-N 194.274 2.399 0 40 AEAB OCC1C[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1 100225665 NJKIJYKRBHGRME-GWOFURMSSA-N 166.264 2.051 0 40 AEAB CC1=C[C@H]2CC[C@H]1C2 101127664 HTENSGOZPYEMCG-SFYZADRCSA-N 108.184 2.363 0 40 AEAB CC(C)(C)OCC(F)F 200371549 PMFCJHPUJBZARM-UHFFFAOYSA-N 138.157 2.067 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@@H](C)N1C 223714297 DBBXAJQGKRYZON-BDAKNGLRSA-N 178.279 2.342 0 40 AEAB CCn1c(CO)ccc1CC(C)C 226022665 LASUTDRNSRTJBC-UHFFFAOYSA-N 181.279 2.199 0 40 AEAB C[C@@H]1CC(C)(C)Cc2n[nH]cc21 575424053 JWHURYPPQOMWAJ-SSDOTTSWSA-N 164.252 2.486 0 40 AEAB CC(C)c1nnc(O)n1C1CCCC1 585652081 WFHXWPSNASQFMF-UHFFFAOYSA-N 195.266 2.222 0 40 AEAB CCCC(=O)Nc1cc(C)ccn1 383463 FEBOBIQQYMDCTC-UHFFFAOYSA-N 178.235 2.129 0 40 AEAB O=C(S)Nc1ccccc1 2045786 BMBJSXKEXRFGAV-UHFFFAOYSA-N 153.206 2.148 0 40 AEAB COc1cc(C)c(C)c(O)c1OC 2573912 MDYQCWHWONEPHA-UHFFFAOYSA-N 182.219 2.026 0 40 AEAB Cc1c(N)cccc1NC(=O)C(C)C 8703431 FOFFQMNYKGGBIT-UHFFFAOYSA-N 192.262 2.172 0 40 AEAB in-vitro Cc1ccc(CCC(=O)N(C)C)cc1 10359739 GJIOZAJJNPBZIK-UHFFFAOYSA-N 191.274 2.016 0 40 AEAB c1ccc2c(c1)CCN1CCS[C@@H]21 19723329 BYZCCOUUHCDYNO-NSHDSACASA-N 191.299 2.290 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccccc1F 20391987 JURZJMPVFVQRJY-FKTZTGRPSA-N 179.238 2.276 0 40 AEAB O=C(O)/C=C/c1cccc2cc[nH]c12 21984024 ZLIDDFODQOEXPA-SNAWJCMRSA-N 187.198 2.266 0 40 AEAB CC[C@@H]1CNCc2ccccc21 23584600 KQSKDBNSOXTNLO-SECBINFHSA-N 161.248 2.283 0 40 AEAB CCC[C@H](C)NCC1(O)CCCCC1 37874696 GUFPZNTUOIRXAI-NSHDSACASA-N 199.338 2.460 0 40 AEAB CCCc1cc(C(=O)O)cc(Cl)n1 40175389 ADZGFLWGSFWWDY-UHFFFAOYSA-N 199.637 2.386 0 40 AEAB CCOC(=O)CCC=C(C)C 44495181 IPERBZDXCOHJLF-UHFFFAOYSA-N 156.225 2.296 0 40 AEAB CN[C@@H]1CCCCC[C@@H]1OC(C)C 49894770 GGNYZPQYMFANGA-MNOVXSKESA-N 185.311 2.332 0 40 AEAB CCC1(CN)CCCCC1 54635366 CNPQVEJSVQNWMV-UHFFFAOYSA-N 141.258 2.306 0 40 AEAB in-vitro C[C@@H](O)[C@H]1C[C@@H]1c1ccccc1 62713817 PLLJUHLZXFKICU-FBIMIBRVSA-N 162.232 2.171 0 40 AEAB Fc1cccc(OC[C@H]2CCCO2)c1 70233551 YYJJQRCUOAWUSZ-LLVKDONJSA-N 196.221 2.384 0 40 AEAB CNC[C@H]1C[C@H]1c1cccc(F)c1C 70452857 QDRDXYHZHXLWGU-MWLCHTKSSA-N 193.265 2.457 0 40 AEAB O=C(O)[C@@H]1CCOCC12CCCCC2 82384488 LRAWSGKSYHZRJU-VIFPVBQESA-N 198.262 2.058 0 40 AEAB Cc1ccccc1C1(O)CCC1 84329842 SSZPCSHERFZDCS-UHFFFAOYSA-N 162.232 2.367 0 40 AEAB Cc1ccc(C2([C@@H](C)O)CC2)cc1 84333239 RXTSOVGECXEGMT-SNVBAGLBSA-N 176.259 2.407 0 40 AEAB Cc1cc2nc(C=O)ccc2cc1F 85399772 UMQANUADZBXGDC-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB CCCOc1cc(F)ccc1C(=O)O 95730515 QMFDSPJDRIJIMV-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB in-vitro O=C(O)c1ccncc1C1CCC1 98213903 YNHNBCXSFUQGKH-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB C[C@@H]1[C@@H](O)C[C@H]2C[C@H]1C2(C)C 100031204 REPVLJRCJUVQFA-KDXUFGMBSA-N 154.253 2.049 0 40 AEAB CC(=O)c1cnc2c(c1)CCCC2 196326214 PLOGRIZBIRYIKB-UHFFFAOYSA-N 175.231 2.163 0 40 AEAB CC(C)C[C@@H]1C[C@@H](OCC2CC2)CN1 217866942 MYNQDHWWOYYIKI-VXGBXAGGSA-N 197.322 2.190 0 40 AEAB CCCn1c(CC)ccc1C(=O)OC 226021905 XAWHNWJOXCPLJW-UHFFFAOYSA-N 195.262 2.247 0 40 AEAB Cc1cnn(CCF)c1NCC(C)C 256052901 PCXJFVZVIVEEQN-UHFFFAOYSA-N 199.273 2.229 0 40 AEAB CC(C)(C)S(=O)C(C)(C)C 1765079 HKKFQOPIRHHEGQ-UHFFFAOYSA-N 162.298 2.332 0 40 AEAB CCCOC(=O)C(C)(Cl)Cl 5431061 PMCPGXITYLMUHP-UHFFFAOYSA-N 185.050 2.133 0 40 AEAB Cc1ccc2onc(C)c2c1 5547788 MUTJYHVVSHWJDE-UHFFFAOYSA-N 147.177 2.445 0 40 AEAB c1ccc(OC[C@H]2CCCCN2)cc1 14632438 XHTUKUBNEBMHAP-LLVKDONJSA-N 191.274 2.208 0 40 AEAB O=C(O)/C=C/c1cccc2cnccc12 19722128 LTRLMZADZIVBNC-SNAWJCMRSA-N 199.209 2.333 0 40 AEAB in-vitro OC[C@@H]1CCCc2ccccc21 34621842 LBARXHIIOCOWOG-JTQLQIEISA-N 162.232 2.099 0 40 AEAB in-vitro Cc1ccsc1C(=O)CCC(=O)O 42728682 LARYRVRPSBOGGZ-UHFFFAOYSA-N 198.243 2.104 0 40 AEAB Cc1cc(/C=C/C(=O)O)sc1C 44201192 AGIARBVRQNJMIP-ONEGZZNKSA-N 182.244 2.463 0 40 AEAB Cc1ccc(F)cc1C(C)(C)O 55191800 ZHZKYMLZVIUNKH-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB Cc1cc([C@H](C)NN)ccc1Cl 60157622 VJKOBYWVAPRSEE-ZETCQYMHSA-N 184.670 2.173 0 40 AEAB O=C1CC(c2cccc(F)c2)C1 66347075 OJNVADXYZQCCHD-UHFFFAOYSA-N 164.179 2.272 0 40 AEAB in-vitro CNC/C=C/c1ccc(F)c(F)c1 70453245 YHHMJZJTXGEZCG-NSCUHMNNSA-N 183.201 2.197 0 40 AEAB CC12C[C@H]3C[C@H](C1)CC(C(N)=O)(C3)C2 100091583 SRVYEMCYTRBUNY-WWAQEKKBSA-N 193.290 2.078 0 40 AEAB Cc1cc(Cl)cc(C)c1CO 144232963 OOUCDDBRBDSIKN-UHFFFAOYSA-N 170.639 2.449 0 40 AEAB in-vitro COC(=O)[C@@H]1[C@H]2CC[C@@]1(C)C2(C)C 218260381 SKDVBEBVCJVCLK-VHSKPIJISA-N 182.263 2.232 0 40 AEAB Cc1nnc(OCC2CC=CC2)s1 585652593 POXNPHLSGKPGAH-UHFFFAOYSA-N 196.275 2.192 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)[C@H](CO)C2 5046130 BHBAWDLBEMVNAQ-ATZCPNFKSA-N 168.280 2.441 0 40 AEAB Cc1cccc(OCCCN)c1C 11569596 AAIIDHUSMCSYGT-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB in-vitro N=C(N)c1cc2cc(Cl)ccc2[nH]1 26897986 BBQQLDHGKGDCHW-UHFFFAOYSA-N 193.637 2.105 0 40 AEAB CCOC(=O)[C@@H](C)CC(C)C 34077679 GJIQVHTXXRSNMD-QMMMGPOBSA-N 158.241 2.232 0 40 AEAB Cc1ccccc1[C@H](CN)OC(C)C 43039367 FADRVIMARSQYLU-LBPRGKRZSA-N 193.290 2.420 0 40 AEAB CCC(=O)[C@@H]1C[C@H](CC)CCC1=O 43651527 XNIXPHMLRMACEJ-BDAKNGLRSA-N 182.263 2.361 0 40 AEAB CC(C)(C)c1cccc(CCN)c1 44372737 XLZCRVKMGMIMER-UHFFFAOYSA-N 177.291 2.485 0 40 AEAB in-vitro COc1cc(C)cc2c(N)ccnc12 64874658 CPDWGEOGUWFVEU-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB Cc1nc(NC(C)(C)C)ccc1CO 72225005 QIWQKQSZZHPUEL-UHFFFAOYSA-N 194.278 2.093 0 40 AEAB CSc1ccc(CO)cc1F 82617044 SRADQVYSSOTPSR-UHFFFAOYSA-N 172.224 2.040 0 40 AEAB in-vitro Cc1cc(N)cc(F)c1C 143635297 GFJMXWDGBZOPEK-UHFFFAOYSA-N 139.173 2.025 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1ccccc1 238856162 VDXNKYRHOGJFPI-GDPRMGEGSA-N 161.248 2.137 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@]1(C)[C@@H]2C(=O)O 5031405 FYOAMBSBKRDLQN-MHYGZLNHSA-N 168.236 2.143 0 40 AEAB C[C@@H](N)c1ccc2c(c1)CCCO2 11729973 WLBMOPWNFNFERN-MRVPVSSYSA-N 177.247 2.031 0 40 AEAB c1ccc2nc3c(cc2c1)NCC3 13284368 MVYNJRWXFSDRQI-UHFFFAOYSA-N 170.215 2.203 0 40 AEAB CCN1CCC[C@H]1CN[C@@H](C)C(C)C 19960201 ZEKHBDFXKNSITN-RYUDHWBXSA-N 198.354 2.105 0 40 AEAB Cc1ccc(C(=O)O)c2[nH]ccc12 22006843 QDZYFXYTLSGMMB-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB O=Cc1c(O)ccc2ccc(O)cc12 32150881 YLBPRJJZUISDEF-UHFFFAOYSA-N 188.182 2.064 0 40 AEAB in-vitro CC(C)CC[C@@H](C)CO 34079659 OBOHUKJIPIBYTA-MRVPVSSYSA-N 130.231 2.051 0 40 AEAB CC(=O)CCC(=O)C1CCCC1 34406491 ICYVRYBNYQBPQY-UHFFFAOYSA-N 168.236 2.115 0 40 AEAB O=C(O)[C@H]1CCc2c(Cl)cccc21 39220492 WHLGNJGRUYRMNH-QMMMGPOBSA-N 196.633 2.454 0 40 AEAB in-vitro CCS[C@@H]1CCC[C@@H](N)C1 72292132 VOKGEDJHMODUIZ-HTQZYQBOSA-N 159.298 2.009 0 40 AEAB in-vitro O=c1[nH]ccc(Cl)c1C(F)(F)F 95761987 UOJBNYWQMXIYOQ-UHFFFAOYSA-N 197.543 2.047 0 40 AEAB OCc1ccc(C2CCC2)cc1 125578505 RQYSHZUEXYZRTI-UHFFFAOYSA-N 162.232 2.446 0 40 AEAB COc1ccc(C[C@H](C)[C@H](C)O)cc1 1656081 BCPWQCRAQGOZHO-UWVGGRQHSA-N 194.274 2.255 0 40 AEAB CCC(=O)OCc1cccc(OC)c1 1687874 SZDPHNWSYRXYOI-UHFFFAOYSA-N 194.230 2.148 0 40 AEAB Cc1cc(C)c(C)c(C(N)=O)c1C 1689974 NMLCDLZVRPMJTQ-UHFFFAOYSA-N 177.247 2.019 0 40 AEAB C/C(Cl)=C/Cl 2034734 PPKPKFIWDXDAGC-IHWYPQMZSA-N 110.971 2.325 0 40 AEAB CCC(=O)N(C)Cc1ccccc1 11638245 CKORWAOHDWGJAA-UHFFFAOYSA-N 177.247 2.055 0 40 AEAB CCOc1ccc([C@@H](C)C(=O)O)cc1 14504698 ODYLVKGCXZBGGW-MRVPVSSYSA-N 194.230 2.273 0 40 AEAB CCC(=O)NCC1CCCCC1 33026163 SOGZMDYBQZTXIJ-UHFFFAOYSA-N 169.268 2.093 0 40 AEAB CCCCCCNC1CCOCC1 36304375 LLKNFVNOXCTEBC-UHFFFAOYSA-N 185.311 2.335 0 40 AEAB CC[C@H]1CCCCN1[C@@H]1CCCNC1 37246901 BRUXPGUKBGQGAT-NWDGAFQWSA-N 196.338 2.003 0 40 AEAB Cc1cnc2cccc(C(=O)O)c2c1 39121430 LWRCEDZWWSKNNY-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB CCC[C@H](O)Cc1cccc(OC)c1 40907566 HGHGDSBAWNEHJT-NSHDSACASA-N 194.274 2.399 0 40 AEAB C[C@H](O)c1cc(F)c(F)c(F)c1 43391910 NAYLCQZIPKCMBT-BYPYZUCNSA-N 176.137 2.157 0 40 AEAB CCC[C@H]1CCC(=O)[C@H](C(C)=O)C1 43651611 PYJLSHIZOKFPON-UWVGGRQHSA-N 182.263 2.361 0 40 AEAB Fc1cccc(F)c1[C@H]1CCNC1 50267029 UIDIZGHAHRQSCM-ZETCQYMHSA-N 183.201 2.042 0 40 AEAB in-vitro CNC[C@H](OC)c1ccccc1Cl 50482350 QNWHNGHRTYRFPQ-JTQLQIEISA-N 199.681 2.247 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@@H]1CN 54588066 WEJVLJHDNQSLPU-ZYHUDNBSSA-N 175.275 2.231 0 40 AEAB FC(F)=C(F)Br 59995535 AYCANDRGVPTASA-UHFFFAOYSA-N 160.920 2.416 0 40 AEAB in-vitro FC(F)(F)/C=C/Br 61717411 XRZHWZVROHBBAM-OWOJBTEDSA-N 174.947 2.457 0 40 AEAB in-vitro Nc1cc(S)c(Cl)cc1F 75568085 RZBYHILVAYXNPG-UHFFFAOYSA-N 177.631 2.350 0 40 AEAB C[C@@H](O)C1CCCCCC1 82839161 VACFFEJPHIAXMP-MRVPVSSYSA-N 142.242 2.338 0 40 AEAB in-vitro CC[C@@H](C)Cn1ccc(C=O)c1 85580683 NDENYVPZJXSWAT-SECBINFHSA-N 165.236 2.347 0 40 AEAB CCN(CC)[C@@H](CN)c1ccccc1 95483745 ZXCVEIVPQIPKIO-LBPRGKRZSA-N 192.306 2.028 0 40 AEAB Cc1cc2c(cc1Cl)[C@H](N)CO2 104672888 SXAPRIFRYFMVSC-MRVPVSSYSA-N 183.638 2.041 0 40 AEAB Cc1cnc(N2CCCC2)s1 164751997 KAQWZRJVQWYLFI-UHFFFAOYSA-N 168.265 2.052 0 40 AEAB O=C(C1CCC1)N1[C@H]2C=CC[C@H]1CC2 211132587 DZEUNNROXHXBOR-QWRGUYRKSA-N 191.274 2.106 0 40 AEAB CCCCCN[C@H]1CCCC[C@H]1N 218851896 SMXLGAKWODYDAA-MNOVXSKESA-N 184.327 2.036 0 40 AEAB CCNC(=O)N(C)[C@@H]1CCC(C)(C)C1 335050834 ZGLJOXLCRYHYPY-SECBINFHSA-N 198.310 2.226 0 40 AEAB c1csc(-c2cnco2)c1 165268 VGBKCFRTMPSJLX-UHFFFAOYSA-N 151.190 2.403 0 40 AEAB in-vitro CC[C@@H](C)[C@H]1CCCCN1 3734452 CGPFWODSWBWMPM-RKDXNWHRSA-N 141.258 2.175 0 40 AEAB in-vitro CC[C@@H](Nc1ccc(C)cc1)C(=O)O 8702733 PLRPVHLZKQYUSQ-SNVBAGLBSA-N 193.246 2.270 0 40 AEAB Cc1cc(C)c2c(c1)CCN2 19948035 BPJPUSULAUOJQV-UHFFFAOYSA-N 147.221 2.271 0 40 AEAB CC1(C)CC(=O)c2cccnc2C1 26506761 VQELAXQGFKCONV-UHFFFAOYSA-N 175.231 2.237 0 40 AEAB COc1ccccc1[C@H]1C[C@@H]1[C@H](C)O 34702393 QZIMTWPCOQXIKJ-JMJZKYOTSA-N 192.258 2.180 0 40 AEAB Cc1ccc(OCCCCO)cc1 35650132 LDPGRBQOENRROR-UHFFFAOYSA-N 180.247 2.146 0 40 AEAB CC[C@H](C)Nc1cncc(Cl)n1 42783875 ALXVKBWPBCONQO-LURJTMIESA-N 185.658 2.340 0 40 AEAB CC[C@H](N)COCc1ccc(C)cc1 74496204 XSUUWXSOUJJPHT-LBPRGKRZSA-N 193.290 2.249 0 40 AEAB CNC1(c2ccccc2F)CC1 84330418 LVTHZKZVCBVELJ-UHFFFAOYSA-N 165.211 2.034 0 40 AEAB Cc1cnc(Br)cc1F 95761946 DXJRTALWSLFSOY-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB C[Si]1(C)CCCSC1 195760904 QAZSQUNRJHKIOC-UHFFFAOYSA-N 146.331 2.371 0 40 AEAB Cc1cc(CO)cn1-c1ccccc1 223750610 MAPYDDPDTFUKTK-UHFFFAOYSA-N 187.242 2.278 0 40 AEAB Cc1csc2c(C(=O)O)ccnc12 307504476 WSJBPWLWOGEGEW-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CCNC(=O)C[C@H](C)c1ccccc1 1457053 MISJXJUQPKOASY-JTQLQIEISA-N 191.274 2.316 0 40 AEAB CC1(C)[C@@H]2CC=C(CCN)[C@H]1C2 2599317 SIZTVXYVPBPGJR-NXEZZACHSA-N 165.280 2.328 0 40 AEAB Cc1cc2c(C)nc(Cl)nc2o1 4099692 BVKDITJCCMGNKM-UHFFFAOYSA-N 182.610 2.493 0 40 AEAB O[C@H]1C/C=C/CCCCC1 5189027 XLKHATUYSOTHTJ-SGRBOOSSSA-N 140.226 2.258 0 40 AEAB CC[C@H](C)[C@@H](CNN)c1ccccc1 19273801 HGXBOHRKCFEWCV-CMPLNLGQSA-N 192.306 2.280 0 40 AEAB CC[C@@H]1C(=O)N(C)[C@@H]1c1ccccc1 25628741 CPRACZNLDSZARJ-WDEREUQCSA-N 189.258 2.226 0 40 AEAB CC(=O)c1c(C)nn(C(C)C)c1C 26545677 BJYVVHKNACUSFK-UHFFFAOYSA-N 180.251 2.283 0 40 AEAB in-vitro CCc1cc(=O)[nH]c2ccccc12 34514886 CZERNSUKOZDGDW-UHFFFAOYSA-N 173.215 2.091 0 40 AEAB CCOc1ccc(C)cc1[C@H](C)O 35630275 SDRGOXVJQQHRDB-VIFPVBQESA-N 180.247 2.447 0 40 AEAB CCC(=O)Nc1ccccc1[C@@H](C)O 35646720 WGKOAGBLNHNXLH-MRVPVSSYSA-N 193.246 2.088 0 40 AEAB C[C@@H](C(=O)O)c1ccc(F)c(F)c1 36156488 JVOHBPFLXAVCDU-RXMQYKEDSA-N 186.157 2.153 0 40 AEAB in-vitro C[C@@H](CN)c1ccc2c(c1)CCC2 41199298 TVSGMPHOYKKJHT-VIFPVBQESA-N 175.275 2.238 0 40 AEAB C[C@@H](N)CCc1ccc(F)c(F)c1 57218700 TVJUZDQYBVCQIX-SSDOTTSWSA-N 185.217 2.245 0 40 AEAB in-vitro COc1ccc(Cl)c(OC)c1O 71255483 WYEMCZZCZXKDNC-UHFFFAOYSA-N 188.610 2.063 0 40 AEAB COc1cccc2oc(Cl)nc12 79065392 HRXPHUHPJIBQKX-UHFFFAOYSA-N 183.594 2.490 0 40 AEAB CNCc1c(C)cc(C)cc1OC 82529579 RDZCZULCOKCEGM-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB O=C(O)c1csc2ccc(O)cc12 95093230 ZAZIPEFQVRYIGU-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB N[C@H](c1cccnc1Cl)C1CC1 95674685 HISPZXLWRWEFGC-QMMMGPOBSA-N 182.654 2.145 0 40 AEAB CCCOc1cc(C=O)ccc1F 95732299 UUJUUQFTURUNQL-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB O[C@@H]1C[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3 100061125 OYMNEUCLTUJMPC-NZHYYXIDSA-N 166.264 2.194 0 40 AEAB CC(=O)[C@H]1N=NC[C@H]1c1ccccc1 100222549 OYDZUFZRLNOFJY-WDEREUQCSA-N 188.230 2.194 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2CN1CC 223714824 FXEBLHLQHNGXKX-SNVBAGLBSA-N 178.279 2.171 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2 1710003 AXRMSBLBSHJLGO-GMSGAONNSA-N 168.236 2.128 0 40 AEAB endogenous,in-man CCOC(=O)/C=C/c1cc(C)[nH]c1C 2519455 FRTNQXMSCWZBPX-AATRIKPKSA-N 193.246 2.208 0 40 AEAB O[C@H](c1ccccc1)c1ccco1 3176028 FWIQIDYJWKRMFG-LLVKDONJSA-N 174.199 2.361 0 40 AEAB in-vitro O=C(O)c1csc(-c2ccco2)n1 12778461 HYMZKFYFRXCTCA-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro Cn1ccc2ccnc(Cl)c21 19291117 LUKGSNKDUABBRT-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB in-vitro CCC[C@@H](N)c1ccc(OC)cc1 19415369 YFIJHKACBGRMFQ-LLVKDONJSA-N 179.263 2.495 0 40 AEAB C=Cc1cc(Br)ccn1 22009589 QBMLHPIOOYOBLQ-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB in-vitro CC(C)Oc1ccccc1[C@H](C)N 22176059 OFGMBEPFKXAJKV-VIFPVBQESA-N 179.263 2.494 0 40 AEAB in-vitro COCC(=O)c1c(C)cccc1C 43504823 LBTREUYTVXSVCK-UHFFFAOYSA-N 178.231 2.133 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2CO)cc1 70452907 CWMCGMSXNIYQJJ-MNOVXSKESA-N 162.232 2.091 0 40 AEAB CCc1ccc2c(c1)C(=O)CCN2 71481807 WFGDLFXNRLONNF-UHFFFAOYSA-N 175.231 2.247 0 40 AEAB CCOc1ccc(C(=O)CC)cn1 72225157 INSTVJAKUYCGQN-UHFFFAOYSA-N 179.219 2.073 0 40 AEAB C1CC(CNCC2CCC2)C1 72226609 ZISAXGBWLHFPIX-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB in-vitro CCCCCNCc1cnn(C)c1C 86551858 QVFGAEPZFYKMEK-UHFFFAOYSA-N 195.310 2.008 0 40 AEAB CCNCc1ccc(C)c(C)c1OC 95094875 ZHLSPPWCNWDYPT-UHFFFAOYSA-N 193.290 2.422 0 40 AEAB C[C@H]1C[C@@H]1CNCC1CCC1 96528537 LHIFDTUNRJEKBC-WCBMZHEXSA-N 153.269 2.032 0 40 AEAB C1=C[C@H]2C3C4[C@H](CC[C@@H]42)[C@H]13 104927574 AYKVMHOCHHTHQN-QZKUORHYSA-N 132.206 2.074 0 40 AEAB CC1(C)[C@H](O)[C@H]2CC[C@@]1(C)C2 216342156 FWLIIRMKQDLQIM-XKSSXDPKSA-N 154.253 2.194 0 40 AEAB C[C@H]1CN[C@@H](c2ccccc2F)C1 3704332 HMNRMNSUXLYVTH-LDYMZIIASA-N 179.238 2.496 0 40 AEAB in-vitro C[C@@]1(c2ccccc2)CCCNC1 5764280 JMPNCLOLPRVYKK-GFCCVEGCSA-N 175.275 2.328 0 40 AEAB in-vitro O=C(O)/C(F)=C/C=C/c1cccnc1 6756614 POQFWZRTZMQLGP-SJAMCSFMSA-N 193.177 2.033 0 40 AEAB in-vitro COCCNC[C@@H](C)c1ccccc1 6932041 GDBXOJZPRIMTSQ-LLVKDONJSA-N 193.290 2.026 0 40 AEAB CC1(C)Nc2ccccc2CO1 16697764 MAEQOIDZBKIVHI-UHFFFAOYSA-N 163.220 2.365 0 40 AEAB in-vitro CN[C@@H](c1ccc(F)cc1)C1CC1 35463824 KJUWJZWCBWUZKN-LLVKDONJSA-N 179.238 2.496 0 40 AEAB in-vitro CC(C)C(CC(=O)O)C(C)C 38973077 DFMRDHIALJTRDQ-UHFFFAOYSA-N 158.241 2.389 0 40 AEAB CC(=O)Cc1c(F)cc(F)cc1F 43502171 NAKZSJUHEAAUHN-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB CNC[C@H]1C[C@]1(C)c1ccccc1C 54589979 RIJAIMIEOIZJQV-YPMHNXCESA-N 189.302 2.492 0 40 AEAB CC1(C)C[C@@H](N)c2ccsc21 57347064 JCJSEXMYMIJLNA-SSDOTTSWSA-N 167.277 2.429 0 40 AEAB CCSc1nsc(Cl)n1 71980794 YGKJAUBTKZJKQQ-UHFFFAOYSA-N 180.685 2.304 0 40 AEAB Nc1cccc(OCC2CCC2)c1 72207573 UNTXLAUSDCTVOX-UHFFFAOYSA-N 177.247 2.448 0 40 AEAB CC(C)N[C@H](C)c1ccccc1N 86687954 JBIWLZQJNBUFLD-SECBINFHSA-N 178.279 2.328 0 40 AEAB CC[C@H]1CC[C@H](C)N1C(=O)NC(C)C 95458665 ZZVOUNLBDXHITQ-UWVGGRQHSA-N 198.310 2.367 0 40 AEAB CC[C@](C)(O)c1ccccc1N(C)C 95739093 VSLIXIOYZVFBOP-LBPRGKRZSA-N 193.290 2.370 0 40 AEAB CC1=C(CO)[C@H]2C[C@@H](C1)C2(C)C 98175150 IIKZBVIIPFACEY-PSASIEDQSA-N 166.264 2.361 0 40 AEAB C1=C[C@H]2C3C4[C@H](CC[C@H]42)[C@@H]13 104927584 AYKVMHOCHHTHQN-RMJMHHOKSA-N 132.206 2.074 0 40 AEAB O=C(O)[C@@H](CC1CC1)C1CCC1 217693033 ONNNPWNQTHIZRF-VIFPVBQESA-N 168.236 2.287 0 40 AEAB CC1(C)COC(c2ccc(F)cc2)=N1 193022 GUWPOJDUVLSBQT-UHFFFAOYSA-N 193.221 2.381 0 40 AEAB C[C@@H](CN(C)C)C(=O)c1ccsc1 480769 QSIISOLXWZWFAO-QMMMGPOBSA-N 197.303 2.129 0 40 AEAB COc1ccc(O[C@@H](C)C(C)=O)cc1 1397349 RRCALIKFWVZYQI-VIFPVBQESA-N 194.230 2.052 0 40 AEAB CC[C@@H]1C[C@H](O)c2ccccc2O1 1700499 IOYMHUMHEGERFJ-SCZZXKLOSA-N 178.231 2.281 0 40 AEAB c1ccc(CNc2cnccn2)cc1 1701964 ITELDXFJDCTYAQ-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB CC(C)CO[C@@H]1CCC=CO1 4705816 WGSGJOWWPBIGTI-SECBINFHSA-N 156.225 2.309 0 40 AEAB Nc1cccc2c1[C@H]1C=C[C@@H]2C1 5162038 RRCPJARHHBDAEN-SFYZADRCSA-N 157.216 2.410 0 40 AEAB Sc1nnc(S)c2ccccc12 5648454 BDKYRACUJAHADY-UHFFFAOYSA-N 194.284 2.207 0 40 AEAB Cc1cc(-c2ccccc2)cc(=O)[nH]1 8649844 WHNNNJUVFOSIHL-UHFFFAOYSA-N 185.226 2.350 0 40 AEAB CCCC(=O)Nc1ccccc1N 8703386 IMCVXQWSFSVSSY-UHFFFAOYSA-N 178.235 2.007 0 40 AEAB Clc1cccc([C@H]2COCCN2)c1 11803333 BVVLTFIYZDQMAU-SNVBAGLBSA-N 197.665 2.001 0 40 AEAB CC(C)NC(=O)NC1CCCCCC1 12942836 YBWZSHCDHJKQJP-UHFFFAOYSA-N 198.310 2.417 0 40 AEAB C[C@H]1CCCC[C@H]1NC(=O)C1CC1 12985385 ZJHNMIPNXREJNK-WCBMZHEXSA-N 181.279 2.091 0 40 AEAB Cc1nc2cc(Cl)c(N)cc2[nH]1 13219938 FXXPQDILKKBPOZ-UHFFFAOYSA-N 181.626 2.107 0 40 AEAB CC(=O)c1cccc(-c2cncnc2)c1 16947023 HPSCTIZPYOXYSD-UHFFFAOYSA-N 198.225 2.346 0 40 AEAB CC(C)(C)N(N)Cc1ccccc1 19167417 HMCXNAOTYFWGCV-UHFFFAOYSA-N 178.279 2.161 0 40 AEAB CC(C)(C)C(=O)C1CC1 39428987 AWQUMGUAPWNEFT-UHFFFAOYSA-N 126.199 2.012 0 40 AEAB in-vitro CC[C@@H](C)CC[C@@H](C)N 44463400 IGELDTXGMACMRK-HTQZYQBOSA-N 129.247 2.160 0 40 AEAB CC(C)(C)c1ncccc1C=O 79045143 TYTIYUJGJVZJHO-UHFFFAOYSA-N 163.220 2.192 0 40 AEAB COc1c(C)cc(C[C@@H](C)O)cc1C 84286733 AHJCJFWXVQTYOQ-SNVBAGLBSA-N 194.274 2.235 0 40 AEAB C1=C[C@H]2CC[C@H](C1)C2 100024805 YEHSTKKZWWSIMD-YUMQZZPRSA-N 108.184 2.363 0 40 AEAB CC(=O)S[C@@H]1C[C@@H]2CC[C@@H]1C2 100116989 AKEZPHRQPYDGQV-IWSPIJDZSA-N 170.277 2.455 0 40 AEAB Clc1ccc2c(c1)NCCN=C2 216561185 WXTWOHRCKYJMTH-UHFFFAOYSA-N 180.638 2.184 0 40 AEAB CC[C@H]1C[C@H](OCCC(C)C)CN1 217859276 PIEKYRRNQAAQJE-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB C[C@@H]1C=Nc2ccccc2C1=O 218604074 HBVLSOIOJIDYCK-SSDOTTSWSA-N 159.188 2.221 0 40 AEAB Cc1cncc(N2CCCCCC2)n1 334760750 BSFKIRZWCYKROM-UHFFFAOYSA-N 191.278 2.165 0 40 AEAB CCCCCn1cn[nH]c1=S 4200419 JMMLVKXMPSIQGW-UHFFFAOYSA-N 171.269 2.131 0 40 AEAB in-vitro Cc1nc2c(ccc3nsnc32)o1 5748741 CIXKIGARYCDTTM-UHFFFAOYSA-N 191.215 2.141 0 40 AEAB c1ccc2nc3c(cc2c1)CCO3 19942689 HRCJXWKCNPULPG-UHFFFAOYSA-N 171.199 2.170 0 40 AEAB in-vitro Cc1cc(C(F)(F)F)c(Cl)nn1 20281571 GQKUOLQXXLHNDM-UHFFFAOYSA-N 196.559 2.457 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1ccccc1F 20391981 INGHJOQUPRFQII-UJNFCWOMSA-N 180.222 2.310 0 40 AEAB Cc1ccc(-c2nsc(O)n2)cc1 29124102 XXKKENPLAPXKFL-UHFFFAOYSA-N 192.243 2.219 0 40 AEAB CCc1ccc(C)c(N)c1 32005423 VVFAQTMPKQNIGL-UHFFFAOYSA-N 135.210 2.140 0 40 AEAB in-vitro CC(C)c1occc1C(=O)O 36419759 HIPLOIXCLUJDOD-UHFFFAOYSA-N 154.165 2.101 0 40 AEAB in-vitro O=C1CCOc2cccc(Cl)c21 49588566 XNDCOZXJBUCGSS-UHFFFAOYSA-N 182.606 2.305 0 40 AEAB Oc1ccc2cccc3[nH]cnc1c23 68606606 ZRVRXXWUDJVKLS-UHFFFAOYSA-N 184.198 2.422 0 40 AEAB CC(C)(C)[C@@H]1CC[C@H](N)C1 70621830 FTNCLUXXFWNCTL-SFYZADRCSA-N 141.258 2.160 0 40 AEAB CO[C@@H](C)c1ccc([C@@H](C)O)cc1 72219886 SACYYDKYWMZXNH-BDAKNGLRSA-N 180.247 2.447 0 40 AEAB CCN1CCC[C@@H]1c1ccco1 72221538 WURUMGUBMAZJFN-SECBINFHSA-N 165.236 2.436 0 40 AEAB NC12CCC(C(F)F)(CC1)CC2 95929969 UCZUVCWTOKXZTK-UHFFFAOYSA-N 175.222 2.303 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2CO 100363094 WREABXXKKKIEKF-FXPVBKGRSA-N 168.280 2.441 0 40 AEAB NC1(/C=C\c2ccccc2)CC1 200043423 SRQFAPCKOFPXIZ-SREVYHEPSA-N 159.232 2.191 0 40 AEAB CC[C@@H](C)n1cccc1C(=O)OC 223719884 XWRXMWMVZISXHG-MRVPVSSYSA-N 181.235 2.246 0 40 AEAB Cc1cc(C)c(C(=O)N(C)C)cc1C 225637991 MZPUCTSMBAKDHW-UHFFFAOYSA-N 191.274 2.314 0 40 AEAB Cc1cc2c(C(=O)O)cccc2o1 4100636 UULUUZLKDVRRQD-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB CN1C2CCCC1CCC2 5966065 ODWVFJUVKLPMDM-UHFFFAOYSA-N 139.242 2.023 0 40 AEAB CC(C)=CCSc1nnc(C)n1C 12979999 GEZRGEYPVMBYOR-UHFFFAOYSA-N 197.307 2.182 0 40 AEAB CNc1cc(C)ccc1OC 20048858 CMOQNSVFSKVGJA-UHFFFAOYSA-N 151.209 2.045 0 40 AEAB Cc1cccc(NC(=O)C2CCC2)n1 32721907 PTWBFDGRQFPWOZ-UHFFFAOYSA-N 190.246 2.129 0 40 AEAB CCCOC1(CN)CCCCC1 50482716 FKUABSUPNUSVKL-UHFFFAOYSA-N 171.284 2.075 0 40 AEAB in-vitro CCCn1cc(CNCC(C)C)cn1 54720270 DKFCOCXLTKJBOK-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB F/C=C\C(F)(F)F 64370173 CDOOAUSHHFGWSA-UPHRSURJSA-N 114.041 2.032 0 40 AEAB C[C@H](Cc1cc(N)[nH]n1)C(C)(C)C 72266425 RVWZQJWLAVUWMO-SSDOTTSWSA-N 181.283 2.217 0 40 AEAB in-vitro CCCCC1CC(CN)C1 83962151 FPFKDZUMOUBUAR-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB COCc1nc2ccccc2s1 405495 YCMWRBJZPLOWOS-UHFFFAOYSA-N 179.244 2.443 0 40 AEAB CC(=O)CC[C@H](CC(=O)O)C(C)C 2046477 ZLKOMEDABHKFAC-SECBINFHSA-N 186.251 2.103 0 40 AEAB COc1ccc(CC(C)=O)cc1C 2558111 QSBPLIJLGSKDTH-UHFFFAOYSA-N 178.231 2.135 0 40 AEAB C[C@H](Nc1cccc(Cl)c1)C(=O)O 4253359 WIXUZVQMOUIMNP-LURJTMIESA-N 199.637 2.225 0 40 AEAB Cc1ccc(CC(C)(C)N)cc1 6070845 CJOGAVGURHPLOJ-UHFFFAOYSA-N 163.264 2.275 0 40 AEAB in-vitro O=C(O)c1ccc(-c2ccco2)o1 22200591 LSHBJDUGWLRJNU-UHFFFAOYSA-N 178.143 2.238 0 40 AEAB in-vitro CCCC(=O)[C@@H](C(C)=O)C(C)C 31628299 DYWBIHSOZAASDY-SNVBAGLBSA-N 170.252 2.217 0 40 AEAB Cc1ccc2c(c1)[C@@H](N)CCS2 36928849 TZWIMFKGHRPBNI-VIFPVBQESA-N 179.288 2.491 0 40 AEAB in-vitro CC(C)CNCC(C)(C)C 37927239 QSJJIBZBFOFKES-UHFFFAOYSA-N 143.274 2.278 0 40 AEAB in-vitro CSc1ccc(CN)cc1C 38063926 SMGSGMPCSAPFDN-UHFFFAOYSA-N 167.277 2.176 0 40 AEAB in-vitro Nc1ccc(F)c(OC(F)(F)F)c1 38529590 JSMGZPOPIVVIRZ-UHFFFAOYSA-N 195.115 2.307 0 40 AEAB COc1ccc([C@@H]2CCCN2)cc1F 40442605 LKGIRHSTUHRWFX-JTQLQIEISA-N 195.237 2.259 0 40 AEAB NC[C@H]1C[C@@H]1c1ccc(Cl)cc1 40950248 DIYMKPLIASICGD-PSASIEDQSA-N 181.666 2.402 0 40 AEAB CC[C@@H](C)n1c(=O)[nH]c2ccccc21 41205033 YXNJQIPIVGLJFD-MRVPVSSYSA-N 190.246 2.301 0 40 AEAB Cc1cc(C)cc([C@H]2C[C@H]2N)c1 43393049 RCCRLSSOEZSPAI-GHMZBOCLSA-N 161.248 2.118 0 40 AEAB CC(=O)N1Cc2ccccc2[C@@H](C)C1 74909959 GPOWGVSMUXADTL-VIFPVBQESA-N 189.258 2.152 0 40 AEAB CCOC(=O)/C=C1\C[C@@H]2CCC[C@@H]12 96526793 XVKISQXABFNCPF-BJHGEIEHSA-N 180.247 2.296 0 40 AEAB NN[C@@H](c1ccccc1)C1CCCC1 104572353 VQRSQHFQYNSNIP-LBPRGKRZSA-N 190.290 2.381 0 40 AEAB O=C(O)[C@@H]1CC[C@H](C(F)(F)F)C1 107459965 NYAYYEZWRSHEMJ-UHNVWZDZSA-N 182.141 2.050 0 40 AEAB in-vitro CCC[C@H]1CC[C@H]2C[C@@H]2C1=O 213575339 UHIUJVJOGYJBSY-CIUDSAMLSA-N 152.237 2.402 0 40 AEAB CCCCN1C[C@@H](O)C[C@@H]1CC(C)C 217885632 ABHXTRZCVLOGBB-RYUDHWBXSA-N 199.338 2.268 0 40 AEAB Cc1ccccc1N[C@H]1CCC[C@@H]1N 218875185 LXUTZLLZYRKRMS-JQWIXIFHSA-N 190.290 2.287 0 40 AEAB Cc1cc(N)c(C)c2ccncc12 1701450 ISYOKIKEVPRGAT-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB OCCc1cc2ccccc2s1 1719685 AMFBMJOMAZEXAO-UHFFFAOYSA-N 178.256 2.436 0 40 AEAB CCCCC(=O)N1CCC(C)CC1 1733472 WYZKREZWXXWGCS-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB COc1ccc([C@H](C)N(C)C)cc1 1765117 LQDVXFWVAVGJMG-VIFPVBQESA-N 179.263 2.318 0 40 AEAB O=C(O)C/C=C\c1ccccc1 5065229 PSCXFXNEYIHJST-DAXSKMNVSA-N 162.188 2.175 0 40 AEAB C[C@@H]1[C@@H]2C[C@@H](CC2=O)C1(C)C 14988970 TZAXGXBLCOILBQ-CSMHCCOUSA-N 152.237 2.258 0 40 AEAB CSc1cc(C)ccc1N 34109744 CXMRZWWLRLJSSF-UHFFFAOYSA-N 153.250 2.299 0 40 AEAB Cc1cc2cc[nH]c(=O)c2cc1C 34499584 RSZGZLGTZLXBNN-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB OCc1cc2c(Cl)cccc2[nH]1 37632805 JZKSAKQPFWXXKS-UHFFFAOYSA-N 181.622 2.314 0 40 AEAB in-vitro CCc1cccc(C[C@@H](C)O)c1 38916112 CEQZACOJFRFICU-SECBINFHSA-N 164.248 2.172 0 40 AEAB O[C@@H]1CCC[C@H]1c1ccc(F)cc1 53751767 HLSQYAFIFDWGKY-WDEREUQCSA-N 180.222 2.454 0 40 AEAB CCc1c(OC)cc(C=O)cc1OC 71621864 UJGOCEGHYLGYLV-UHFFFAOYSA-N 194.230 2.079 0 40 AEAB Cc1cccnc1C1=NCCCC1 72221389 LDBHKQQYNAAISZ-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB CCOC(=O)c1ccc2ncoc2c1 82046623 MJICUCWKZPFKFX-UHFFFAOYSA-N 191.186 2.005 0 40 AEAB CCCCCNCc1ccnn1CC 96033641 COUKZRCGGUOQHI-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB Cc1ccc(OC2(CO)CC2)cc1C 96511786 GGFOMHMGQAANON-UHFFFAOYSA-N 192.258 2.207 0 40 AEAB CCCCC(=N)OCC 100408052 YKSUEQRNXOAPPK-UHFFFAOYSA-N 129.203 2.190 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H]2C(=O)O 100503154 FYOAMBSBKRDLQN-MATHAZKKSA-N 168.236 2.143 0 40 AEAB CCOc1c(OC)cccc1C(C)=O 107721440 JTFQSVIQSRMZPD-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB Clc1ccc(C2OCCO2)cc1 1737281 NYXNQWTXUSTEGL-UHFFFAOYSA-N 184.622 2.385 0 40 AEAB CCOc1ccc2nsnc2c1 4178776 VUOYAIIFFXTIML-UHFFFAOYSA-N 180.232 2.090 0 40 AEAB C[C@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C 4975261 VPTSZLVPZCTAHZ-HXFLIBJXSA-N 153.269 2.016 0 40 AEAB CCCCNc1n[nH]c(=S)s1 6172851 MXBSQYAEYDLSGO-UHFFFAOYSA-N 189.309 2.413 0 40 AEAB in-vitro Cc1ccccc1[C@H]1CN[C@@H](C)CO1 32008382 OLLIJLILAIMCRH-CMPLNLGQSA-N 191.274 2.044 0 40 AEAB in-vitro CC[C@@H](O)c1ccccc1C 33822830 BYEMOPAVGULHAT-SNVBAGLBSA-N 150.221 2.438 0 40 AEAB O=Cc1cc(F)ccc1OCC1CC1 37234055 IHSJGHNITVNRHR-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB in-vitro CC[C@H](C)C[C@H]1CCNC1 42784158 DYHKMQCTLRRARG-DTWKUNHWSA-N 141.258 2.032 0 40 AEAB CC[C@@H](C)Cn1cccc1C=O 54490500 VTLOYEZEAGCOPK-SECBINFHSA-N 165.236 2.347 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccc(F)cc1C 54589098 CHCZDPAMGOUJMJ-CABZTGNLSA-N 193.265 2.457 0 40 AEAB C/C=C\C(C)C 57990234 LGAQJENWWYGFSN-PLNGDYQASA-N 84.162 2.219 0 40 AEAB in-vitro O=C(O)c1ccc([C@H]2CCCO2)cc1 71482962 IMSQZGIEEABPCF-SNVBAGLBSA-N 192.214 2.236 0 40 AEAB Cc1ccccc1-c1cnoc1CO 79045475 LFDKEVYINYWBFX-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB COc1ccc2c(O)coc2c1 100305798 DNBWDCJLHVOQHX-UHFFFAOYSA-N 164.160 2.147 0 40 AEAB O=C1O[C@H]2C=C[C@@]34CCCC[C@]3(C2)[C@H]14 101037426 CXNXNXXGGPRISM-SPFNVWMYSA-N 190.242 2.048 0 40 AEAB C[C@@H]1C2[C@@H]3C4C5[C@H]2[C@H]5C([C@H]1C)[C@@H]43 101043905 ODDRYXVTFQWSIN-VHAYPOQSSA-N 160.260 2.256 0 40 AEAB Oc1ccccc1-c1cnoc1 107119921 AOFRYHSSPWIJNK-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB C[C@H]1[C@H](O)C[C@H]2C[C@H]1C2(C)C 108956505 REPVLJRCJUVQFA-FNCVBFRFSA-N 154.253 2.049 0 40 AEAB NC[C@H](CC1CC1)C1CCC1 217693870 NVMGBKKLPYXQHF-JTQLQIEISA-N 153.269 2.162 0 40 AEAB O=[S@]1C=Nc2c(Cl)cccc21 257354008 VCTWTFZIJBKVTN-NSHDSACASA-N 185.635 2.121 0 40 AEAB Cc1nc(Cl)c(N)c(C)c1C 670773439 APIDHRIYWNOMGH-UHFFFAOYSA-N 170.643 2.242 0 40 AEAB NC(=S)CSc1ccccc1 126351 ZRDOSZLCJHRADP-UHFFFAOYSA-N 183.301 2.065 0 40 AEAB in-vitro Cc1nc(C)c(O)c(C)c1C 507485 HKNDPWYEACZSHE-UHFFFAOYSA-N 151.209 2.021 0 40 AEAB CC[C@@](C)(O)[C@@H](NC)c1ccccc1 1594742 VECWRUPYLUSPOF-NWDGAFQWSA-N 193.290 2.108 0 40 AEAB C1CCC2(CC1)OCCS2 1596254 AWAPQLQRGOLHTD-UHFFFAOYSA-N 158.266 2.410 0 40 AEAB COc1ccc(C[C@@H](C)[C@H](C)O)cc1 1656082 BCPWQCRAQGOZHO-ZJUUUORDSA-N 194.274 2.255 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 4294544 GAGYDDATWSBNEG-VHSXEESVSA-N 176.215 2.183 0 40 AEAB in-vitro Cc1nc([C@@H]2CCCNC2)sc1C 11632019 PWMLYPKAABAYEF-SECBINFHSA-N 196.319 2.227 0 40 AEAB in-vitro c1ccc(Cc2c[nH]cn2)cc1 14979038 HREUGOAZLRNTEM-UHFFFAOYSA-N 158.204 2.001 0 40 AEAB in-vitro Cc1nc(-c2ccc(N)cc2)co1 15589959 HREKBLGHMWKXOC-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro CNc1ccc(C)c(C)c1 20050803 XXABKSVWHJDSNO-UHFFFAOYSA-N 135.210 2.345 0 40 AEAB in-vitro CC1CCC(O)(C(F)(F)F)CC1 43367867 FEBIGBGSIQJCJC-UHFFFAOYSA-N 182.185 2.490 0 40 AEAB COc1ccc(C)cc1N(C)C 59210638 FSCJXIVMGQIARL-UHFFFAOYSA-N 165.236 2.070 0 40 AEAB C/C(=C\CN)c1ccccc1 70453371 VGCAFZUWOPGEJS-VQHVLOKHSA-N 147.221 2.049 0 40 AEAB CC(C)C[C@H]1CC[C@@H](N)C1 77260338 VVUYXYQEODWUGF-RKDXNWHRSA-N 141.258 2.160 0 40 AEAB C[C@H](CO)c1cccc(Cl)c1 78946157 RMWJEAVTPAPDOR-SSDOTTSWSA-N 170.639 2.436 0 40 AEAB NCC(F)(F)Sc1ccccc1 116322515 KIYIWIGFOSECPE-UHFFFAOYSA-N 189.230 2.330 0 40 AEAB CC[C@H]1CC[Si](C)(C)CO1 195760944 BHXJZPLIVMXVRK-QMMMGPOBSA-N 158.317 2.433 0 40 AEAB CCC[C@H]1C[C@H](O)CN1CCC(C)C 217877159 DUYKEAXWIXGAIN-RYUDHWBXSA-N 199.338 2.268 0 40 AEAB CCCCOC(=O)OC[C@@H](C)F 1083809856 VDEDQXNAKUXISN-SSDOTTSWSA-N 178.203 2.298 0 40 AEAB NC[C@@H](c1ccsc1)c1ccco1 1775974894 VTIFTMKZDZQCCT-VIFPVBQESA-N 193.271 2.432 0 40 AEAB CN(C)C(=O)c1ccccc1Cl 1598578 SZUQPOLAEFBJJH-UHFFFAOYSA-N 183.638 2.042 0 40 AEAB C[C@@H](CN)Cc1cccc(Cl)c1 11975013 UVQSZVONEWMZKI-MRVPVSSYSA-N 183.682 2.477 0 40 AEAB CC[C@@H](C(=O)O)c1cccs1 19726381 QUGOBTBFBNXICO-ZCFIWIBFSA-N 170.233 2.326 0 40 AEAB CNc1ccc(OC)c(Cl)c1 20041159 HUTOKXIVRFJQAW-UHFFFAOYSA-N 171.627 2.390 0 40 AEAB in-vitro c1ccc2c(c1)CNC1CC2C1 32137857 LHDWBZUVRMAJRZ-UHFFFAOYSA-N 159.232 2.036 0 40 AEAB CC(C)CNC(=O)c1ccsc1 32731214 OSKDUFXIMNAJHQ-UHFFFAOYSA-N 183.276 2.134 0 40 AEAB CCCc1cc(=S)[nH]cn1 40765392 BGTCRADSZLEUIU-UHFFFAOYSA-N 154.238 2.092 0 40 AEAB CCO[C@H]1CCCCCC[C@H]1NC 44046101 CWWVXBUSBXXSAY-MNOVXSKESA-N 185.311 2.334 0 40 AEAB OC[C@H]1C[C@H]1c1ccc(Cl)cc1 62720206 RHLUDCBNPQCUQK-SCZZXKLOSA-N 182.650 2.436 0 40 AEAB FC(F)[C@]1(F)C=CC(F)(F)O1 68591007 BSAHOECCAIKUGF-BYPYZUCNSA-N 174.068 2.097 0 40 AEAB COc1ccc(F)c(F)c1C(C)=O 75925115 HHHZKMONHROLGD-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB CC[C@@H](O)Cc1cc(F)ccc1OC 96543511 VPDVQNIMKPCOMW-SNVBAGLBSA-N 198.237 2.148 0 40 AEAB Cc1ncccc1C(=O)C(C)C 145432267 LAWINGGGJCLJQL-UHFFFAOYSA-N 163.220 2.229 0 40 AEAB C[Si](C)(C)c1ccncc1Cl 196766235 TYJBGEFQMAVKBQ-UHFFFAOYSA-N 185.730 2.280 0 40 AEAB CC(=O)Nc1c(C)cc(N)cc1Cl 226755738 ICVGJOHFEBVUCH-UHFFFAOYSA-N 198.653 2.189 0 40 AEAB Cn1cc(C=O)c2ncc(Cl)cc21 953106454 GQBMKXXCUSFYCD-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB Cc1noc2c1C(=O)CC(C)(C)C2 535706 ZTAWBINTUATNLC-UHFFFAOYSA-N 179.219 2.138 0 40 AEAB CC(=O)OCCc1cccc(C)c1 1732400 KHKZKRLPKQXFBP-UHFFFAOYSA-N 178.231 2.101 0 40 AEAB CC1S[C@@H](C)N[C@H](C)S1 19877642 FBMVFHKKLDGLJA-WHFBIAKZSA-N 163.311 2.094 0 40 AEAB endogenous,in-man CCCCNC1CCN(C(C)C)CC1 19906926 CHYZJFRKBJQDON-UHFFFAOYSA-N 198.354 2.249 0 40 AEAB C[C@@H]1CCC[C@H](CC(=O)O)C1 20260018 AEWINPKFTZLDHZ-SFYZADRCSA-N 156.225 2.287 0 40 AEAB in-vitro Cc1cc(C)cc(CCCN)c1 36203740 XBENPDIWJNEOFY-UHFFFAOYSA-N 163.264 2.195 0 40 AEAB CNC[C@H]1C[C@H]1c1cccc(OC)c1 54588653 QKLHEZFAYYRVSO-PWSUYJOCSA-N 191.274 2.018 0 40 AEAB CCOc1ncc(C(=O)CC)cc1C 72222089 MQYRQBTVCUIHLF-UHFFFAOYSA-N 193.246 2.381 0 40 AEAB Cc1cccc(C(=O)OC(C)(C)C)n1 82671133 BFIIPOFZJLTWMH-UHFFFAOYSA-N 193.246 2.345 0 40 AEAB COC(=O)[C@@H](C)c1ccc(Cl)cn1 261276784 RTMUBDBGMNPLJW-LURJTMIESA-N 199.637 2.012 0 40 AEAB Cc1ncc(N)cc1C(C)C 575421789 BJODXBXFRCYQAQ-UHFFFAOYSA-N 150.225 2.096 0 40 AEAB COc1cc(F)cc(Cl)c1N 575722776 UGHZIUKWTQVFCP-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB CC(=O)N[C@@H]1CCCc2sccc21 1315209 VAXZXGLXBDGUOY-SECBINFHSA-N 195.287 2.262 0 40 AEAB CO/C=C/c1ccc2c(c1)OCO2 1613372 CYLPXUHJWJWYJJ-SNAWJCMRSA-N 178.187 2.032 0 40 AEAB CC(C)(C)C(C)(C)CN 1648361 MIWGNHMXTAYEQN-UHFFFAOYSA-N 129.247 2.017 0 40 AEAB in-vitro CC[C@H](C)/C=C/C(C)(C)O 5240249 ODLPOOUSPUQLKI-CZEYKFRCSA-N 142.242 2.360 0 40 AEAB CCOC(=O)c1cc2c(s1)CCC2 12410865 UEKXSJXOYHFWPR-UHFFFAOYSA-N 196.271 2.414 0 40 AEAB C[C@H](NCc1ccc(O)cc1)C1CC1 35136362 YULPHYARBUTMAS-VIFPVBQESA-N 191.274 2.280 0 40 AEAB CC(C)CN1CCc2c(N)cccc21 70614474 YGNUJOKXOXOBGG-UHFFFAOYSA-N 190.290 2.287 0 40 AEAB CC[C@@H](C)[C@H](N)C(C)C 72207917 IQQKAZBCYSDOLA-HTQZYQBOSA-N 129.247 2.016 0 40 AEAB OCCCC1=CCC=CC1 72283915 DJJNAQALDCPMOU-UHFFFAOYSA-N 138.210 2.035 0 40 AEAB in-vitro CC[C@H]1C(=O)Nc2ccccc21 100266918 IPHNYSQCMZUVDY-SSDOTTSWSA-N 161.204 2.132 0 40 AEAB in-vitro C[C@@H]1C2[C@@H]3C4C5[C@H]2[C@H]5C([C@@H]1C)[C@@H]43 101043900 ODDRYXVTFQWSIN-QKRXDVAGSA-N 160.260 2.256 0 40 AEAB COc1ccc(Cl)c([C@H](C)O)c1 107996400 FIVZXXWAGWYUJR-LURJTMIESA-N 186.638 2.402 0 40 AEAB CCCn1cccc1[C@H]1CCCN1 225307519 CXYRLFHMMYGCQC-SNVBAGLBSA-N 178.279 2.323 0 40 AEAB CCn1cccc1CN1CCCC1 225308988 GIHBOYQTPGSLCM-UHFFFAOYSA-N 178.279 2.104 0 40 AEAB Cc1cncc(NC2CCCC2)n1 306316287 QVMWZFODLDWIJE-UHFFFAOYSA-N 177.251 2.140 0 40 AEAB CCCCOCc1ccnn1CC 408716630 OZIYCTKNKFMIKR-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB Nc1ccc2ccc(N)cc2c1 337296 HBJPJUGOYJOSLR-UHFFFAOYSA-N 158.204 2.004 0 40 AEAB C[C@H](N)CCCc1ccccc1 1665104 RFKNDRWCBBUQAB-JTQLQIEISA-N 163.264 2.357 0 40 AEAB CC(=O)Nc1ccc(C)c(F)c1 1688076 XOJXRBZEKKEMHA-UHFFFAOYSA-N 167.183 2.093 0 40 AEAB CC(=O)c1ccccc1OC(F)F 2560123 GSIJRMUIVJNUGP-UHFFFAOYSA-N 186.157 2.491 0 40 AEAB CCO[C@@H](C)n1cccc1C 5592931 HPLJZWLGKRQAGF-VIFPVBQESA-N 153.225 2.352 0 40 AEAB O=C(O)C/C(F)=C(\F)C(F)(F)F 19735236 LXLSCUIGXWSTAC-DUXPYHPUSA-N 190.067 2.174 0 40 AEAB C[C@@H]1CCN[C@H]2CCCC[C@H]21 32161717 WPBVRISDNZUAEU-UTLUCORTSA-N 153.269 2.175 0 40 AEAB in-vitro O=C1CCN(c2ccc(Cl)cc2)C1 37239786 WEBNRDDEPBOCEB-UHFFFAOYSA-N 195.649 2.119 0 40 AEAB C1=NCCc2c1oc1ccccc21 39647988 BWNSEVAPTHUHPR-UHFFFAOYSA-N 171.199 2.408 0 40 AEAB C[C@H](CCO)c1ccc(F)cc1 41168173 FXJLBCDDVIAJOM-MRVPVSSYSA-N 168.211 2.312 0 40 AEAB Fc1ccc2ncsc2c1 44563999 BGSRFMFTXMPTSC-UHFFFAOYSA-N 153.181 2.435 0 40 AEAB in-vitro CSC[C@H](C(=O)O)c1ccccc1 62766664 YKIZRLIHXOESLE-VIFPVBQESA-N 196.271 2.218 0 40 AEAB in-vitro CCc1n[nH]c2cccc(F)c12 80443173 AVPOMEBUAXMJPC-UHFFFAOYSA-N 164.183 2.264 0 40 AEAB Cc1nc(CC2CC2)sc1C(=O)O 83342767 JPKJSCGSMQKCFW-UHFFFAOYSA-N 197.259 2.102 0 40 AEAB in-vitro NC[C@@H]1CC[C@H]1c1ccccc1 84252052 JTSHFZDOMOCTGE-QWRGUYRKSA-N 161.248 2.139 0 40 AEAB CCC[C@@H]1NCCc2[nH]ccc21 84427792 MJOBJQKWEDUPCF-VIFPVBQESA-N 164.252 2.002 0 40 AEAB CCCOc1cc(CN)cc(F)c1C 95095533 PCRMFXGFJLXPOO-UHFFFAOYSA-N 197.253 2.382 0 40 AEAB O=C(O)C1C[C@H]2CC(F)(F)C[C@H]2C1 95835547 IGXNQYGTWBASGP-DGUCWDHESA-N 190.189 2.143 0 40 AEAB CC(C)[C@@H](N)c1cc(Cl)ccn1 104497776 YOUDLLVSHDOEQG-SECBINFHSA-N 184.670 2.391 0 40 AEAB OCCc1ccccc1-c1ccncc1 220844500 KXZCGZKKFKOFLM-UHFFFAOYSA-N 199.253 2.283 0 40 AEAB CC[C@@H](C)C(=O)Nc1nccs1 30517 KVESYUWYOZVDBZ-ZCFIWIBFSA-N 184.264 2.128 0 40 AEAB CCc1nc2ccccc2n1C 245733 KMZUNPOOESGZLF-UHFFFAOYSA-N 160.220 2.136 0 40 AEAB CCOc1cc(C)cc(C(=O)O)c1 1720479 IGMIFUNQHWJLEB-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB in-vitro C[n+]1ccccc1/C=C/c1ccco1 4118328 QQEQPEHSGBXCPX-BQYQJAHWSA-N 186.234 2.275 0 40 AEAB CC[C@H]1CCCC[C@H]1OCC(=O)O 19519510 FHYDVIGWMAEWKW-DTWKUNHWSA-N 186.251 2.056 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@@H]1[C@@H](C)N 20392012 JDWXHVHRWUWYGK-FBIMIBRVSA-N 191.274 2.146 0 40 AEAB CNC1[C@@H](C)CCC[C@@H]1C 22150030 BWVAXYOVGQELNQ-YUMQZZPRSA-N 141.258 2.031 0 40 AEAB in-vitro Cc1ccc2cc(C)c(N)nc2c1 32099231 DVVOWNIGVPWEML-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CCC(C)(C)NC(=O)c1ccoc1 32841444 BCKXESXJPIMOQV-UHFFFAOYSA-N 181.235 2.198 0 40 AEAB Cc1cc(Cl)nc2c1c(C)nn2C 34611846 HRFKNTWEYBSCIS-UHFFFAOYSA-N 195.653 2.239 0 40 AEAB Cc1ncsc1CNC1CCCC1 37927314 IAMCNJNATTUEDS-UHFFFAOYSA-N 196.319 2.484 0 40 AEAB C[C@@H]1CCC[C@@H](C)N1C[C@@H]1CCCN1 39141192 IKSMAKBWWFHGQO-UTUOFQBUSA-N 196.338 2.001 0 40 AEAB CC(=O)Oc1c[nH]c2ccc(F)cc12 40434545 ABECKFCGWNFXJX-UHFFFAOYSA-N 193.177 2.232 0 40 AEAB CC[C@H](CN)Oc1cccc(C)c1 43541583 KTTBDZGHIHANNY-SNVBAGLBSA-N 179.263 2.111 0 40 AEAB CN[C@@H](C)CCc1ccccc1OC 44421398 VXJGMEZUICZHPE-JTQLQIEISA-N 193.290 2.236 0 40 AEAB C[C@@H]1CCC[C@]2(CCNC2)C1 51955356 ZQJVCEZBGRSPCT-ZJUUUORDSA-N 153.269 2.176 0 40 AEAB N[C@H](CC1CC1)C1CCCC1 74343001 OABJFMDLROWCKJ-SNVBAGLBSA-N 153.269 2.304 0 40 AEAB CC(C)OCc1ccc(C=O)cc1 84250517 MDEBVGMOLFOALU-UHFFFAOYSA-N 178.231 2.424 0 40 AEAB O=Cc1cccc(OC2CC2)c1F 95741534 WENHPJYXBPJCHG-UHFFFAOYSA-N 180.178 2.179 0 40 AEAB OCc1ccc(C(F)F)cc1 96308783 YDYFWZBWPUDNAQ-UHFFFAOYSA-N 158.147 2.117 0 40 AEAB C[C@@H]1CCC[C@H](O[C@H](C)C(=O)O)C1 101398297 RTRWVORBUYECTG-HLTSFMKQSA-N 186.251 2.055 0 40 AEAB in-vitro CC1(c2cccc(N)c2)CC1 104596056 RWDMBGXJGRNFSL-UHFFFAOYSA-N 147.221 2.320 0 40 AEAB COc1cc(C(C)(C)C)ccn1 114622504 GJEHHBNUJBVQSL-UHFFFAOYSA-N 165.236 2.388 0 40 AEAB COc1cc(Cl)c2[nH]cnc2c1 226239356 BFQXJALPQSOMHO-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB CCC[C@@]1(C(=O)OCC)CCCC1=O 1686524 BPGJLUDRCMKYMP-LLVKDONJSA-N 198.262 2.089 0 40 AEAB Nc1ccc(C=O)c(C(F)(F)F)c1 2541318 GAVVLGXVZCHXCC-UHFFFAOYSA-N 189.136 2.100 0 40 AEAB in-vitro O=C(O)/C=C\c1ccccc1Cl 4974622 KJRRTHHNKJBVBO-WAYWQWQTSA-N 182.606 2.438 0 40 AEAB C/C=C/CC[C@H]1CCCC(=O)O1 5132851 NBCMACYORPIYNY-HPOULIHZSA-N 168.236 2.438 0 40 AEAB c1csc(CC2CCNCC2)c1 11630917 ZBQAKDZVFFVRQI-UHFFFAOYSA-N 181.304 2.290 0 40 AEAB Nc1ccccc1-n1cc(Cl)cn1 12395355 QVNYEHYZOVTWRE-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB CC(C)(N)C1CCCCC1 19682458 LBAHQPMPKGDCDV-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB in-vitro Cc1cccc2c(N)c[nH]c12 19772510 JZAXROKMYYBGLW-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB C[C@@H]1CCC[C@H](NC(=O)C2CC2)[C@@H]1C 33028614 LUEJDEYBDKXERR-KKZNHRDASA-N 195.306 2.337 0 40 AEAB COCCCSc1ccc(N)cc1 37753893 MXUUBQRENKSQPB-UHFFFAOYSA-N 197.303 2.397 0 40 AEAB in-vitro CC(C)[C@H]1CCCC[C@H]1N 39398643 IUUHHWALHWRYPY-RKDXNWHRSA-N 141.258 2.160 0 40 AEAB in-vitro CCCCCOCC1CCNCC1 42775961 CSPMNUSNTOOVCM-UHFFFAOYSA-N 185.311 2.193 0 40 AEAB Nc1cc(/C=C/C(=O)O)ccc1Cl 83255018 HUZALGAHTHHAQG-DUXPYHPUSA-N 197.621 2.020 0 40 AEAB O=C1N[C@H](c2ccccc2Cl)CO1 83966070 YGPSSXIVJLVPMD-QMMMGPOBSA-N 197.621 2.121 0 40 AEAB CCCOCc1ccn(CC(C)C)n1 408715366 LCFHMINMDZTMRF-UHFFFAOYSA-N 196.294 2.466 0 40 AEAB C1CC(=C2C[C@@H]3CC[C@H](C2)N3)C1 409440175 JYCSSMZQYONJRL-PHIMTYICSA-N 163.264 2.381 0 40 AEAB CSc1nccc(C(F)(F)F)n1 2557793 RPTPMLRDQUSBRC-UHFFFAOYSA-N 194.181 2.217 0 40 AEAB C[C@H](Cc1cccs1)C(=O)O 4384401 YAUVRHSZEQIRJG-ZCFIWIBFSA-N 170.233 2.011 0 40 AEAB in-vitro COCCCn1c(C)ccc1C 5010831 CPAOOAHXURGGIH-UHFFFAOYSA-N 167.252 2.141 0 40 AEAB C/C=C\C=C(\CC)C(=O)OCC 16979500 QOJRYYUVTJBLJM-UHWGBUKQSA-N 168.236 2.462 0 40 AEAB CCOc1ccccc1CCCO 19729351 ASKFRAIPJPWIQU-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB COC[C@H](C)N[C@H](C)c1ccc(C)o1 19904707 CUIGLCFHCNDRFF-WCBMZHEXSA-N 197.278 2.274 0 40 AEAB COCCCN[C@@H](C)c1ccccc1 20142283 VLBSCXSIAIBDAL-NSHDSACASA-N 193.290 2.374 0 40 AEAB Cc1cnn(C2CCCCC2)c1N 26516006 QLZRYFBZLWASHD-UHFFFAOYSA-N 179.267 2.279 0 40 AEAB CC(C)C(=O)c1ccc2c(c1)CCO2 36155002 OTXKCJBBWKDATG-UHFFFAOYSA-N 190.242 2.460 0 40 AEAB in-vitro Cc1cc(N2CCCC2)cc(C)c1N 38534768 XCSCEYMZXCVIFA-UHFFFAOYSA-N 190.290 2.486 0 40 AEAB Oc1cccc(NCC(F)(F)F)c1 39271381 HAYVMOSKKMGURX-UHFFFAOYSA-N 191.152 2.366 0 40 AEAB CCc1ccc(C(=O)N(CC)CC)o1 40082032 CNIMZENMPMZOJY-UHFFFAOYSA-N 195.262 2.324 0 40 AEAB O[C@@H]1CCC[C@H]1OCc1ccccc1 44191894 ZLAPGVQTWHCDPT-VXGBXAGGSA-N 192.258 2.117 0 40 AEAB NCCc1ccc(-c2ccccc2)o1 44397008 ULAFOEDWEQDIDM-UHFFFAOYSA-N 187.242 2.448 0 40 AEAB C[C@H](O)Cc1nc2ccccc2s1 45236339 KYXMLFYNJMFUPZ-ZETCQYMHSA-N 193.271 2.220 0 40 AEAB in-vitro Cc1cc(F)ccc1CNC1CC1 50568981 CLOOUCQESRVJBZ-UHFFFAOYSA-N 179.238 2.386 0 40 AEAB CCCCN1CCc2c(N)cccc21 70614479 HTSSMJKKYYMGJH-UHFFFAOYSA-N 190.290 2.431 0 40 AEAB N[C@@H]1CCCC2(CCCC2)C1 76589730 HTYGULHVQWFVBL-SECBINFHSA-N 153.269 2.448 0 40 AEAB CC(=O)O[C@H]1C=CCC/C=C/C1 104101024 VMVVNNQXNCQADS-VOCCMAHCSA-N 166.220 2.214 0 40 AEAB CCCC[C@@H]1C[C@H](OC(C)C)CN1 217855805 HTJGPNSRBQDNTF-MNOVXSKESA-N 185.311 2.332 0 40 AEAB O[C@H](Cc1ccccc1)C(F)(F)F 165404 UPFLNTYTTUCHQN-MRVPVSSYSA-N 190.164 2.152 0 40 AEAB in-vitro CC(C)[C@@H]1CC=C([C@H](C)O)C1 4691892 XYPRAORYAAWJAI-DTWKUNHWSA-N 154.253 2.360 0 40 AEAB CCCCNCc1cccc(O)c1 5973586 VGCHIRRBHSWAEM-UHFFFAOYSA-N 179.263 2.282 0 40 AEAB O=C(Oc1ccccc1)c1ccccn1 6115963 JDCDHJSQZSHBJT-UHFFFAOYSA-N 199.209 2.301 0 40 AEAB COc1ccc([C@H](C)CCN)cc1 11629511 IOKHUXZEUPMVDC-SECBINFHSA-N 179.263 2.148 0 40 AEAB in-vitro Cc1ccc(-c2nnc(S)[nH]2)cc1 18143915 DEVMOFPQIPHPDM-UHFFFAOYSA-N 191.259 2.069 0 40 AEAB in-vitro CC[C@@H](C)[C@H](CNN)c1ccccc1 19273803 HGXBOHRKCFEWCV-PWSUYJOCSA-N 192.306 2.280 0 40 AEAB Cc1ccccc1[C@H]1C[C@H]1[C@@H](C)O 20392100 WSUFSQLWBIDXMO-ADEWGFFLSA-N 176.259 2.479 0 40 AEAB CC(=O)[C@H]1CCCC[C@@H]1/C=C\[N+](=O)[O-] 31777821 XTHPQJZNZALQTH-ITMFEAPISA-N 197.234 2.172 0 40 AEAB c1ccc(Cc2cnccn2)cc1 32152068 QGSOPZAYKHDVDO-UHFFFAOYSA-N 170.215 2.067 0 40 AEAB CC(=O)c1ccc(C2CC2)cn1 45796426 OCOCOVSXQMWTFJ-UHFFFAOYSA-N 161.204 2.162 0 40 AEAB CCO[C@@H](CNC)c1ccc(C)cc1 50482013 QWUVJZIZQFJVRU-LBPRGKRZSA-N 193.290 2.292 0 40 AEAB CNC[C@@H](OC)c1ccccc1Cl 50482352 QNWHNGHRTYRFPQ-SNVBAGLBSA-N 199.681 2.247 0 40 AEAB CCOc1ccc(C[C@@H](O)CC)cc1 58002641 GEFAZDHOABJXRP-NSHDSACASA-N 194.274 2.399 0 40 AEAB Cc1cc(O)ccc1OC(F)F 66309480 DLFMENAJKOHTIL-UHFFFAOYSA-N 174.146 2.302 0 40 AEAB N[C@H]1CCNc2ccc(Cl)cc21 68575591 OXOPPJOJMLUEHH-QMMMGPOBSA-N 182.654 2.155 0 40 AEAB O=C(O)c1csc(C(F)(F)F)c1 71792959 QUSPHKDGEXJFMJ-UHFFFAOYSA-N 196.149 2.465 0 40 AEAB O=C(O)c1cc(O)c2ccsc2c1 72228328 BHLSCQWDKXVESZ-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB O=Cc1nc2cc(F)c(Cl)cc2[nH]1 74236548 NTZMQVVYFSEPMU-UHFFFAOYSA-N 198.584 2.168 0 40 AEAB COC(=O)c1ccc(C(C)C)c(N)c1 75581229 CBUMMHYVLRMUDS-UHFFFAOYSA-N 193.246 2.179 0 40 AEAB in-vitro Clc1ccc2n[nH]nc2c1Cl 80482732 CRIAGZDVEWMBRY-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB Clc1cc(Cl)c2[nH]nnc2c1 95921269 JIEIAVACOCLACU-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB in-vitro CCn1c(C(=O)O)cc2ccsc21 96516317 HRSYPLDILWVFIX-UHFFFAOYSA-N 195.243 2.421 0 40 AEAB CC(C)(C)c1ccncc1C(=O)O 107126785 VABYYZGUSUSDGC-UHFFFAOYSA-N 179.219 2.077 0 40 AEAB COc1ccc(C=O)c(F)c1Cl 108366003 VHNOMKYJFNPYGE-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB CC(=O)c1ccc(N)c(F)c1Cl 199544004 OMFBXSBJWRSFAK-UHFFFAOYSA-N 187.601 2.264 0 40 AEAB Cc1cccnc1OCC1CC1 202702340 OYLKAOSJPRSOMG-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB Cc1ccc(C=NO)cc1Cl 257353524 RRTZECQXPJOCGM-UHFFFAOYSA-N 169.611 2.457 0 40 AEAB C/C=C1/C(=O)Oc2ccccc21 1758028 UXEXPEPZLZMQQJ-FARCUNLSSA-N 160.172 2.009 0 40 AEAB CC[C@@H]1O[C@H](C)CC(C)(C)O1 5052108 YSZNCAJEVNDWIO-HTQZYQBOSA-N 158.241 2.327 0 40 AEAB Cc1ccc(/C=C/S(C)(=O)=O)cc1 6070778 FAXBAWDPIWJGMV-BQYQJAHWSA-N 196.271 2.010 0 40 AEAB NCc1ccc(-c2ccncc2)cc1 33428442 ILJYDQMZEQMUBB-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB in-vitro C[C@H]1C(=O)Nc2ccc(Cl)cc21 34108173 RXIFUGHQFJSABJ-RXMQYKEDSA-N 181.622 2.396 0 40 AEAB C[C@@H]1N[C@H](C)CO[C@H]1c1ccccc1 36673540 YKCSYIYQRSVLAK-JFGNBEQYSA-N 191.274 2.125 0 40 AEAB in-vitro C[C@@H](CN)Oc1cccc(Cl)c1 49832504 OQUPPUVKQSGOEL-ZETCQYMHSA-N 185.654 2.066 0 40 AEAB in-vitro COC(=O)CCc1ccc(C)c(C)c1 78815556 CRZSGKCQHZIPJG-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB in-vitro C[C@H]1C[C@@H]1c1ncc(C=O)s1 83254807 VSACYAONIVUIDS-FSPLSTOPSA-N 167.233 2.079 0 40 AEAB in-vitro Cc1c[nH]c2cnc(F)cc12 144564478 IRIMEJJZCMAMOT-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCCn1nc(C=O)c2ccccc21 147265775 XSJQZOZPUNWCHK-UHFFFAOYSA-N 188.230 2.259 0 40 AEAB CC(C)C1=NCCc2[nH]ccc21 223707177 LWIZLIDOFBVYHS-UHFFFAOYSA-N 162.236 2.016 0 40 AEAB CC(C)N1Cc2cc[nH]c2C[C@@H]1C 223712425 OLMZGJYIUQESRP-VIFPVBQESA-N 178.279 2.170 0 40 AEAB CCCN1N=C(C)CC2(CCC2)C1=O 871945939 DMTHNSWPAXDFJH-UHFFFAOYSA-N 194.278 2.175 0 40 AEAB CN(c1ccccc1)c1ccncc1N 481259 WZJGJQFRGIFZNC-UHFFFAOYSA-N 199.257 2.432 0 40 AEAB C[C@H]1C[C@@H](C)[C@H](C)[C@H](CO)C1 4403719 UDZLQNHNNJSRPL-JXUBOQSCSA-N 156.269 2.297 0 40 AEAB C/C=C\C=C\C(=O)OCCC 4769402 JAVXBQKCKGHZHM-AIJKMKQJSA-N 154.209 2.072 0 40 AEAB FC(F)c1n[nH]c2c1CCCC2 12394380 OGUSNGSCFPPYNE-UHFFFAOYSA-N 172.178 2.226 0 40 AEAB Cc1sc(C)c(C=O)c1C 15441992 KHIVVVPWXLYVTJ-UHFFFAOYSA-N 154.234 2.486 0 40 AEAB FC(F)(F)c1cc(Cl)on1 34284591 FFUBVNQZIYKLOV-UHFFFAOYSA-N 171.505 2.347 0 40 AEAB CCOCCN[C@H]1CCC[C@H](C)C1 35358958 BGNNRSIHQVGDQK-QWRGUYRKSA-N 185.311 2.191 0 40 AEAB O[C@H](C1CCCC1)C(F)(F)F 36461532 FVHGYKGHTHSHOX-ZCFIWIBFSA-N 168.158 2.100 0 40 AEAB CNCCSCc1ccccc1C 36720684 JVMANBBIGPZWOQ-UHFFFAOYSA-N 195.331 2.448 0 40 AEAB CNCc1cc(C)cc(C)c1 36923661 HHXARJLFDKHCCL-UHFFFAOYSA-N 149.237 2.023 0 40 AEAB in-vitro CCC/C=C/OCC 39240186 CAZZAKUBLDUZNK-VOTSOKGWSA-N 114.188 2.337 0 40 AEAB CCc1cc([C@@H]2CCCCN2)on1 45206766 PMGLEKJGDZUMNE-VIFPVBQESA-N 180.251 2.052 0 40 AEAB C[C@]1(C(=O)O)CCCc2ccccc21 47844199 GKAFAFBEKXKBLN-LBPRGKRZSA-N 190.242 2.365 0 40 AEAB in-vitro Nc1ccc2c(c1)CCN2CC1CC1 70256586 CSYKDRCZZRLCFN-UHFFFAOYSA-N 188.274 2.041 0 40 AEAB O=C(O)c1ocnc1-c1ccccc1 71500321 FMAQWBASBDYDPJ-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB in-vitro Cc1cc([C@H](C)O)cnc1NC1CC1 72222767 VPUUPXRPZRWVEF-QMMMGPOBSA-N 192.262 2.018 0 40 AEAB O=C(c1ncco1)c1ccccc1F 75872339 MKGBJMKDDQBZGG-UHFFFAOYSA-N 191.161 2.045 0 40 AEAB COc1cccc2c1CCCN[C@H]2C 84351971 MYNZGSWVASDPLG-VIFPVBQESA-N 191.274 2.292 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1ccsc1 248382429 WWJFDQUTTSXRDD-ZQARSLAVSA-N 168.261 2.232 0 40 AEAB CS(C)(=O)=Nc1cccc(F)c1 536954831 MPLJAWRVSQBZJG-UHFFFAOYSA-N 187.239 2.185 0 40 AEAB COC(=O)c1cc(F)c(Cl)s1 575442380 XAPOKPHTHXOUJB-UHFFFAOYSA-N 194.614 2.327 0 40 AEAB CCC(=O)Nc1ccc(F)cc1F 514138 IHWHUKPEYAYVNC-UHFFFAOYSA-N 185.173 2.313 0 40 AEAB CCC[C@@H]([C@H]1CCCCC1=O)N1CC1 1674406 QGUYMNQIYFSOGT-MNOVXSKESA-N 195.306 2.230 0 40 AEAB CCOc1cccc(OC(C)=O)c1 1705931 BBVXELBTPWKDAO-UHFFFAOYSA-N 180.203 2.011 0 40 AEAB C/C=C\C1N(C)c2ccccc2N1C 4531775 DJLPQRFPSAZDPN-DAXSKMNVSA-N 188.274 2.475 0 40 AEAB Cc1noc(C)c1CNC1CCCC1 20252812 KEEJOSQWSHEYBI-UHFFFAOYSA-N 194.278 2.324 0 40 AEAB CC(C)c1nc2ccccn2c1N 36221996 SGPYJSZLWOAHAD-UHFFFAOYSA-N 175.235 2.040 0 40 AEAB CC(C)C[C@H](N)c1ccncc1 37466434 WZKXOTOXKAZUIA-JTQLQIEISA-N 164.252 2.128 0 40 AEAB COc1ccc([C@H]2CCCN2)cc1F 57937498 LKGIRHSTUHRWFX-SNVBAGLBSA-N 195.237 2.259 0 40 AEAB O=C(CC1CCCC1)N1CCCC1 70222914 CTMJLKVOZZFGGB-UHFFFAOYSA-N 181.279 2.189 0 40 AEAB c1coc(C2=NCCCC2)c1 72221556 RGIWMFASVSUDLJ-UHFFFAOYSA-N 149.193 2.253 0 40 AEAB endogenous,in-man CCCN[C@H](C)c1cc[nH]c1 78405913 NWVLPYBMYSLOOR-MRVPVSSYSA-N 152.241 2.075 0 40 AEAB Cc1cccn2c(Cl)cnc12 89202273 CRCPXUHCLPVNSM-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB CCC(C)(C)c1ccc(O)c(NN)c1 104567794 QPLRJLCQCRFQAA-UHFFFAOYSA-N 194.278 2.365 0 40 AEAB CC(C)c1cc(CN)c2n1CCC2 218297677 FGFBUMJBZKNYBD-UHFFFAOYSA-N 178.279 2.016 0 40 AEAB N[C@@H]1CCC[C@H]1Nc1ccccc1F 218877903 UIMTURKBCWRJAM-MWLCHTKSSA-N 194.253 2.117 0 40 AEAB Nc1cccc2cc(C(=O)O)ccc12 1715593 XVOBQVZYYPJXCK-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB CC12CCC(N)(CC1)CC2 2540828 ZKALWXKGVATMBC-UHFFFAOYSA-N 139.242 2.058 0 40 AEAB COc1ccccc1[C@@H](N)C1CC1 3739133 FBGNVBWSHSMXFT-NSHDSACASA-N 177.247 2.105 0 40 AEAB C[C@@H]1Cc2ccccc2CN1C 4777741 OSHNQAZTSFMABP-SECBINFHSA-N 161.248 2.063 0 40 AEAB CNC(=S)Nc1cc(C)ccc1C 6572948 RTSQVSZNBYJDKW-UHFFFAOYSA-N 194.303 2.220 0 40 AEAB Cc1cccc(N[C@H](C)C(=O)O)c1C 8702715 VEUBQULGFGJNPI-SECBINFHSA-N 193.246 2.188 0 40 AEAB Cc1cccc(C[C@H](C)C(=O)O)c1 11976442 FNGLETXVZLYCIP-VIFPVBQESA-N 178.231 2.258 0 40 AEAB C/C=C/C=C(\CC)C(=O)OCC 16979507 QOJRYYUVTJBLJM-NUXDXBQRSA-N 168.236 2.462 0 40 AEAB CCCN(CCC)C[C@@H]1CCCCN1 19441862 JECMDTMOQOVPIU-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB O[C@@H]1CCOc2ccc(Cl)cc21 33495004 DTXFWMLTXBVKIG-MRVPVSSYSA-N 184.622 2.156 0 40 AEAB in-vitro O=C(O)c1ccc(-c2cccnc2)o1 34924645 YIFJJEFZKPORAD-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB C[C@@H]1C[C@H]1c1ccc(C(=O)O)o1 36893275 PZVUYARJEJLOEQ-PHDIDXHHSA-N 166.176 2.101 0 40 AEAB in-vitro CC(=O)c1ccc(C)c(C)c1O 39224660 GJDBXQYWESNHSU-UHFFFAOYSA-N 164.204 2.212 0 40 AEAB CC[C@H](C)n1nc(C)cc1C 40931544 GVDOTJNYXQVSNI-QMMMGPOBSA-N 152.241 2.471 0 40 AEAB Cc1cc(C)cc([C@H](C)CN)c1 41167816 WZTWOJDBDHKFNQ-SNVBAGLBSA-N 163.264 2.366 0 40 AEAB CC(=O)n1cc2c(Cl)cccc2n1 71789982 AFZQNUVTJOWLTR-UHFFFAOYSA-N 194.621 2.350 0 40 AEAB CSc1cc(C)c([C@H](C)N)cn1 72223036 IAXIUQGXEPCOQF-ZETCQYMHSA-N 182.292 2.132 0 40 AEAB CCCOc1ccnc2[nH]ccc12 82046707 HSKZWIBUTZHXOR-UHFFFAOYSA-N 176.219 2.352 0 40 AEAB Fc1ccccc1Oc1cn[nH]c1 95095564 MPBUNUVLQQYYFH-UHFFFAOYSA-N 178.166 2.341 0 40 AEAB O=C(O)c1cccc(OC2CCC2)c1 95630098 LHXRYGWBPVPGFU-UHFFFAOYSA-N 192.214 2.316 0 40 AEAB in-vitro Fc1ccncc1C(F)(F)F 199637758 BWNXRFMPTVLEJG-UHFFFAOYSA-N 165.089 2.240 0 40 AEAB CCCCCN[C@H]1CCCC[C@@H]1N 218851757 SMXLGAKWODYDAA-QWRGUYRKSA-N 184.327 2.036 0 40 AEAB COc1cc(N)cc(C2CC2)c1 225130559 SDIRKIXZEMNULK-UHFFFAOYSA-N 163.220 2.155 0 40 AEAB CCC[C@H](C)N[C@H]1CCCC[C@H]1O 238850835 CXBGJKXCXOOKHA-GARJFASQSA-N 185.311 2.068 0 40 AEAB CCCCc1c(OC)cc(=O)oc1C 1534679499 IBFIZVORYAZWLY-UHFFFAOYSA-N 196.246 2.299 0 40 AEAB CC=Cc1ccc2c(c1)OCO2 1857626834 VHVOLFRBFDOUSH-UHFFFAOYSA-N 162.188 2.448 0 40 AEAB NOCc1cc(Cl)sc1Cl 1754837 PCQFZELISBNYCU-UHFFFAOYSA-N 198.074 2.445 0 40 AEAB CC1=CC[C@@H]2CCC(=O)[C@H](O)[C@]2(C)C1 5743057 ZFDVZWPCVGPRIO-ADEWGFFLSA-N 194.274 2.073 0 40 AEAB CCOC(=O)[C@@]1(C)CC1(Cl)Cl 24737706 JLANRIUOWUAXPR-ZCFIWIBFSA-N 197.061 2.133 0 40 AEAB Cc1ccccc1[S@](C)(=N)=O 32302396 YXYQWKDOYMFWKK-LLVKDONJSA-N 169.249 2.030 0 40 AEAB CC(C)(C)c1ncsc1C(=O)O 39370252 LSFWCHUMJQJHSR-UHFFFAOYSA-N 185.248 2.139 0 40 AEAB in-vitro CCC1CCC(NCC(C)(C)O)CC1 42580357 QNVMLRIKBMHWPS-UHFFFAOYSA-N 199.338 2.316 0 40 AEAB N[C@@H](CC1CC1)C1CCCC1 74343002 OABJFMDLROWCKJ-JTQLQIEISA-N 153.269 2.304 0 40 AEAB C[C@H](N)[C@H]1CCC[C@@H](C)C1 82815832 DJOVWJMYDZPCSB-VGMNWLOBSA-N 141.258 2.160 0 40 AEAB CSc1cc(F)cc(CO)c1 216074857 LBPWRMDOCGSWGG-UHFFFAOYSA-N 172.224 2.040 0 40 AEAB CC(C)=C[C@@H]1[C@@H](COC=O)C1(C)C 1664948 SJTAVRQTPWCUBG-NXEZZACHSA-N 182.263 2.398 0 40 AEAB CCCCc1nc(C)cnc1C 2517039 UWJKKFNWVRAFPM-UHFFFAOYSA-N 164.252 2.436 0 40 AEAB Cc1cc(O)c(=O)c(Cl)cc1C 3851573 NHBVSGNALXFSKL-UHFFFAOYSA-N 184.622 2.023 0 40 AEAB Cc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2 3999323 RBCNCWKJVVSJAY-KCJUWKMLSA-N 177.247 2.233 0 40 AEAB biogenic COc1ccccc1CCC(C)=O 9280621 DUTRTHUPRZLRSD-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB OCc1cccc2ccsc12 12370198 AQJJFNFAYMLSNA-UHFFFAOYSA-N 164.229 2.394 0 40 AEAB CCN[C@@H](C)c1ccccc1OC 19430505 LEFLUKGWTVYBDA-VIFPVBQESA-N 179.263 2.366 0 40 AEAB COc1ccccc1C1=NCCC1 22115644 PFWNUQUSUZFYPA-UHFFFAOYSA-N 175.231 2.278 0 40 AEAB N[C@@H]1CCC[C@H]1Cc1ccccc1 22129950 HZWLOFAMCMRCCI-NWDGAFQWSA-N 175.275 2.357 0 40 AEAB in-vitro O=Cc1cc(Cl)cc2c1OCCC2 34089282 PJMALWGVGWOUMI-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB OCc1cccc2sccc12 34410094 CCSZLLVNXGKALH-UHFFFAOYSA-N 164.229 2.394 0 40 AEAB in-vitro Cc1ccc(CCC(=O)O)cc1F 36294296 DYVQAEHNFXNAEH-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB in-vitro CCOc1c(F)cc(C=O)cc1F 38529869 IOKIEIKNSQIONF-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB c1ccc(COCCC2COC2)cc1 39117242 ABFMRDGYLUNCDW-UHFFFAOYSA-N 192.258 2.240 0 40 AEAB Cc1ccccc1-c1noc(S)n1 61881086 BBANGTRRDIKOHP-UHFFFAOYSA-N 192.243 2.334 0 40 AEAB in-vitro C[C@@H]1C[C@@H](C(=O)O)c2ccccc2N1 71790919 MMQKHHBIFYTAAN-VXNVDRBHSA-N 191.230 2.059 0 40 AEAB OCC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2 72194250 HSPPHIJMDJLXOW-IXBNRNDTSA-N 184.254 2.287 0 40 AEAB Cc1cc([C@H](C)N)cnc1NC(C)C 72221971 YENLIBSIVAMJAA-VIFPVBQESA-N 193.294 2.230 0 40 AEAB O=C(O)C1C[C@H]2CCCC[C@@H]2C1 75556886 XJRGQKRVTRCMKT-HTQZYQBOSA-N 168.236 2.287 0 40 AEAB COc1cc(C)cc(C)c1[C@@H](C)O 77268403 YZSMIYSPCFLYBX-SECBINFHSA-N 180.247 2.365 0 40 AEAB O=Cc1cc2cccc(F)c2[nH]1 82046798 ARYLBYAEMRIVKS-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB CCc1nc2c(s1)[C@@H](CC)NCC2 218331402 NDZVYAFNLBEYHH-SSDOTTSWSA-N 196.319 2.302 0 40 AEAB O=[S@@]1C=Nc2c(Cl)cccc21 257354009 VCTWTFZIJBKVTN-LLVKDONJSA-N 185.635 2.121 0 40 AEAB CN(C)Cc1cn(C)c2ccccc12 1584642 QAJUUSZYZIUHQI-UHFFFAOYSA-N 188.274 2.240 0 40 AEAB CC[C@@H]1CC[C@@H](CC)C1O 1758465 HHEOJCPIEOFCDC-HTQZYQBOSA-N 142.242 2.194 0 40 AEAB Oc1cccc2ccoc12 2510646 WXVRAHOQLYAQCR-UHFFFAOYSA-N 134.134 2.138 0 40 AEAB C[C@H]1CCN[C@@H]1c1cccc(F)c1 3733791 IQQBNOLXXCPPQW-KWQFWETISA-N 179.238 2.496 0 40 AEAB in-vitro Cc1ccc2nc(C)cc(NN)c2c1 13201541 XYZQGJZVMUUSGT-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB CCCN1CCC(N[C@H](C)CC)CC1 19881917 VUTICEXSEDQLLD-LLVKDONJSA-N 198.354 2.249 0 40 AEAB CCn1ccc2c(C(=O)O)cccc21 20215438 FJYNRASKRRGIKZ-UHFFFAOYSA-N 189.214 2.359 0 40 AEAB Cc1nc(Cl)nn1-c1ccccc1 22125595 GAOXPWDQNLSECR-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB C[C@@H](O)c1cc(Cl)ccc1O 22154684 MMEFEZLZLKQZJO-RXMQYKEDSA-N 172.611 2.099 0 40 AEAB CC[C@@H](C)NC(=O)[C@H]1CC=CCC1 32873700 OWSASHNLPPVCHT-ZJUUUORDSA-N 181.279 2.257 0 40 AEAB COc1ccc([C@H](C)C(=O)O)cc1F 34613723 BJDWIZPCJBXMSE-LURJTMIESA-N 198.193 2.022 0 40 AEAB C1CC[C@@H]2C[C@@H]2C1 56960530 WPHGSKGZRAQSGP-KNVOCYPGSA-N 96.173 2.197 0 40 AEAB Cc1c(F)ccc2c1CC[C@H]2N 70452779 DKAJBSOLNUONJO-SNVBAGLBSA-N 165.211 2.080 0 40 AEAB CCCNC[C@@H]1CCCCN1CCC 84583124 UTCMMDRVXJOJHR-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB Cc1nc2ccc(N)cc2n1C1CC1 108299493 KHSGQBQLKQJXRM-UHFFFAOYSA-N 187.246 2.262 0 40 AEAB Cc1cc(C)c(N)c(NC2CC2)c1 223775617 MZJMSBICWNPHAW-UHFFFAOYSA-N 176.263 2.460 0 40 AEAB NC[C@H]1CC[C@H](OC(F)(F)F)CC1 953076387 YZSHRPNTMCGVOP-LJGSYFOKSA-N 197.200 2.040 0 40 AEAB CC(C)=C[C@@H]1[C@H](C(=O)O)C1(C)C 402763 XLOPRKKSAJMMEW-HTQZYQBOSA-N 168.236 2.309 0 40 AEAB biogenic,in-vitro CC(C)(C)c1ccc[nH]1 1673423 AJPCQTXGHLEGAY-UHFFFAOYSA-N 123.199 2.312 0 40 AEAB CCC(O)(CC)C(F)(F)Cl 1675539 LUEBQBOTYQNCBD-UHFFFAOYSA-N 172.602 2.369 0 40 AEAB CCCc1oc(C(=O)O)cc1COC 4694490 DIOOMZQVPNRKGW-UHFFFAOYSA-N 198.218 2.077 0 40 AEAB CCN(CC)C[C@@H](C)N(CC)CC 19204061 UDNMHJKRRBRRGJ-LLVKDONJSA-N 186.343 2.059 0 40 AEAB c1ccc2nc(CNC3CC3)ccc2c1 20246151 DLSGLERNEBPIRS-UHFFFAOYSA-N 198.269 2.487 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1ccsc1 20594608 OKWLSGLYGFANEW-FTLITQJKSA-N 167.277 2.199 0 40 AEAB CC(C)(C)SC[C@@H]1CCCN1 38234358 ZIMROLOYKGNBBD-QMMMGPOBSA-N 173.325 2.270 0 40 AEAB CC(=O)C(F)(F)c1ccccc1 38251241 RUSAERAHUFWKED-UHFFFAOYSA-N 170.158 2.367 0 40 AEAB in-vitro Nc1c(Cl)ccc(Cl)c1O 38760717 SKZSUUKUGJSPKY-UHFFFAOYSA-N 178.018 2.281 0 40 AEAB Cc1nccc2cc(CN)ccc12 39119712 IMAKIBUHHGJONZ-UHFFFAOYSA-N 172.231 2.002 0 40 AEAB Cc1cc(N)ccc1C1CC1 52886438 ANNKRWAGEJSSIF-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB in-vitro CC[C@@H](C)C1CCNCC1 62951105 XTYXOZLBUCKGPY-MRVPVSSYSA-N 141.258 2.032 0 40 AEAB Cc1cnc2ccc(F)cc2n1 98175252 KKXZAYNPKJTCME-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB Nc1cc(C[C@@H]2C[C@H]3CC[C@H]2C3)no1 101271043 GGEVROHSGUCPLG-CIUDSAMLSA-N 192.262 2.236 0 40 AEAB in-vitro O[C@@H]1CCCc2c(F)cccc21 118861707 BMQLWJAPLLELEF-SNVBAGLBSA-N 166.195 2.195 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 231200409 YKFHIJHJBUDXFP-YBXAARCKSA-N 194.274 2.374 0 40 AEAB CC(F)(F)COC(C)(F)F 1083807985 OMVBJCKCTBBXNJ-UHFFFAOYSA-N 160.110 2.271 0 40 AEAB CN1CCCC(=O)c2ccccc21 404558 GNNRHEHPHKLWHJ-UHFFFAOYSA-N 175.231 2.099 0 40 AEAB N[C@H](c1ccc(F)cc1)C1CC1 3739117 DMSWDNXXNCUYLN-JTQLQIEISA-N 165.211 2.236 0 40 AEAB COC(=O)Nc1ccc(F)c(F)c1 5526236 KWRNZSUBHOHOFW-UHFFFAOYSA-N 187.145 2.143 0 40 AEAB Cn1ccc(-c2ccccc2)cc1=O 6072415 OVNWRUULQMZZNB-UHFFFAOYSA-N 185.226 2.052 0 40 AEAB Nc1ccc(-c2cccs2)nc1 12370503 WIWMMXAXMOQPRC-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB CCCc1ccc([C@H](C)NN)cc1 19268959 QWPIHBXUZJLRMW-VIFPVBQESA-N 178.279 2.163 0 40 AEAB Cc1ccc([C@H](C)CN)cc1C 19726060 MVKGOFCVGFYCGT-SNVBAGLBSA-N 163.264 2.366 0 40 AEAB Fc1ccccc1NC[C@@H]1CCCO1 20052399 IHJZPTQQYOFETG-VIFPVBQESA-N 195.237 2.417 0 40 AEAB CC(=O)CCOc1ccccc1 20440009 ALFPDALHWCBVGH-UHFFFAOYSA-N 164.204 2.045 0 40 AEAB Cn1ccnc1SC1CCCC1 37627050 IEEUCVDTLIXYBE-UHFFFAOYSA-N 182.292 2.455 0 40 AEAB CCO[C@@H](CN)c1cccc(Cl)c1 43017128 JINYMKYCURHOHL-JTQLQIEISA-N 199.681 2.376 0 40 AEAB CC(C)c1ccoc1C(=O)O 59362872 GGZQXYUJERMCMZ-UHFFFAOYSA-N 154.165 2.101 0 40 AEAB CCS[C@H]1CCC[C@H](N)C1 72292131 VOKGEDJHMODUIZ-YUMQZZPRSA-N 159.298 2.009 0 40 AEAB in-vitro O=C(O)[C@H]1CCOC2(CCCCC2)C1 82384486 XQUCUBBLGUDQKZ-VIFPVBQESA-N 198.262 2.201 0 40 AEAB CC[C@H](O)Cc1ccc(F)cc1C 96543514 ZZGHAWJMJNIIIU-NSHDSACASA-N 182.238 2.448 0 40 AEAB Fc1cccc([C@@H]2C[C@@H](F)CN2)c1 107261344 LQUSSLCDEQYRKO-ZJUUUORDSA-N 183.201 2.198 0 40 AEAB C[C@@H]1C[C@H]2[C@@H](CC(=O)O)CCC[C@H]2O1 225763669 UUYDLYHIZPEQGQ-DOLQZWNJSA-N 198.262 2.055 0 40 AEAB CN(C)c1ccc2ncccc2c1 506992 BUIHQKXJJJBLGS-UHFFFAOYSA-N 172.231 2.301 0 40 AEAB Cc1cc(OCC(=O)O)cc(C)c1C 1600214 OHPHAQNDYLZPQX-UHFFFAOYSA-N 194.230 2.075 0 40 AEAB O=C1Nc2ccccc2C12CCCC2 1619821 WFPNMCKAQLBEMD-UHFFFAOYSA-N 187.242 2.451 0 40 AEAB in-vitro CNC(=O)OC/C=C/c1ccccc1 1665075 QKLRZFXPDQBUFE-VMPITWQZSA-N 191.230 2.056 0 40 AEAB C[C@H]1CCCC[C@@H]1C(=O)N1CCCC1 1733485 IEEHWONKOQGQHW-QWRGUYRKSA-N 195.306 2.435 0 40 AEAB CC[C@@H]1C(=O)N(C)c2ccccc21 2044001 DATXIRBYUHELMF-QMMMGPOBSA-N 175.231 2.157 0 40 AEAB COc1c(C)cc2c(c1C)CC2=O 3847822 DFHURPPXVSOLJG-UHFFFAOYSA-N 176.215 2.051 0 40 AEAB Cc1ccc2c(c1)CC(=O)CC2 8320443 QVEPTNHEDDSLNI-UHFFFAOYSA-N 160.216 2.053 0 40 AEAB CCC(C)(CC)c1cc(N)[nH]n1 8764175 MKUYKKVZXIARMW-UHFFFAOYSA-N 167.256 2.070 0 40 AEAB Nc1[nH]ncc1-c1ccccc1Cl 9238304 SIJZMTVGBBRBNI-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB CNc1cc(Cl)ccc1OC 20048738 ATVAZDCBTNDGJC-UHFFFAOYSA-N 171.627 2.390 0 40 AEAB in-vitro CCc1csc([C@@](C)(N)CC)n1 50181962 KHPZVUCCSQSHRR-VIFPVBQESA-N 184.308 2.289 0 40 AEAB CC(C)(C)CNC(=O)c1ccco1 70228094 FMYDJLHMOGBUII-UHFFFAOYSA-N 181.235 2.056 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@@H]1CO 70453388 MJPDROUBWDXWKE-ZYHUDNBSSA-N 176.259 2.265 0 40 AEAB CCCC[C@@H]1CC[C@@H](N)C1 70636749 NWCYLFJZMWUTIF-RKDXNWHRSA-N 141.258 2.304 0 40 AEAB CSc1ccc(F)c(CO)c1F 90413674 JJQZXCPQIATUBT-UHFFFAOYSA-N 190.214 2.179 0 40 AEAB CC1=C[C@H]2CC(=O)C[C@H](C1)C2 100258682 WHCVIUFGYHCQID-RKDXNWHRSA-N 150.221 2.322 0 40 AEAB N=c1sc(S)nc2ccccc12 100456374 FSEZVWZOQJCZLY-UHFFFAOYSA-N 194.284 2.064 0 40 AEAB CNc1cc(C)cnc1Cl 104452020 NSAGXIKIDBNCGE-UHFFFAOYSA-N 156.616 2.085 0 40 AEAB CC[C@H](C)OC(=O)OCCCF 169795792 LYVADNAPCLJOER-ZETCQYMHSA-N 178.203 2.298 0 40 AEAB CCNC(=O)N(C)[C@H]1CCC(C)(C)C1 335050835 ZGLJOXLCRYHYPY-VIFPVBQESA-N 198.310 2.226 0 40 AEAB Cc1ccc(C[S@@](C)(=N)=O)cc1 1565504772 FCYXDNNCRYDLPW-LBPRGKRZSA-N 183.276 2.172 0 40 AEAB C=C=Cc1ccccc1 1841312 WEHMXWJFCCNXHJ-UHFFFAOYSA-N 116.163 2.485 0 40 AEAB CCCCCC[C@H](O)CCC(=O)O 2018033 QQAVZEYXLCYOKO-VIFPVBQESA-N 188.267 2.183 0 40 AEAB in-vitro O=C(O)CCCc1ccc(S)cc1 2389589 ONAHWIVUEWOXEJ-UHFFFAOYSA-N 196.271 2.383 0 40 AEAB in-vitro Cc1cccc2c(CCCN)c[nH]c12 3698492 WSWAZNFUWODVPE-UHFFFAOYSA-N 188.274 2.368 0 40 AEAB COc1ccc([C@H](N)C(C)C)cc1 4207400 AUYJFPAWKLQFML-LLVKDONJSA-N 179.263 2.351 0 40 AEAB biogenic,in-vitro c1ccc(-c2[nH]nc3nccnc23)cc1 5478968 MOEJZBJKXAKOBH-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB COc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)O 20392001 QZIMTWPCOQXIKJ-IEBDPFPHSA-N 192.258 2.180 0 40 AEAB COc1ccc(F)c2c1CCCC2=O 34534610 UKTORPDEFRENTM-UHFFFAOYSA-N 194.205 2.353 0 40 AEAB in-vitro C=CC(=O)N1CC[C@H]2CCCC[C@@H]2C1 36334923 CHSMIYCMKWULLX-GHMZBOCLSA-N 193.290 2.211 0 40 AEAB CC[C@H](Cc1cccc(F)c1)C(=O)O 37653600 NPMKYDLIOYTWOS-SECBINFHSA-N 196.221 2.479 0 40 AEAB CCNCc1c[nH]c2ccccc12 48408775 GCRIGFSHNKTTHN-UHFFFAOYSA-N 174.247 2.277 0 40 AEAB in-vitro CNC[C@H]1C[C@@H]1c1ccc(F)cc1F 54588473 LMMSSTZDXUMAQW-XCBNKYQSSA-N 197.228 2.288 0 40 AEAB CCO[C@H](CN)c1ccc(CC)cc1 62711959 UCVYGEHPKGZIQS-GFCCVEGCSA-N 193.290 2.285 0 40 AEAB O=Cc1cc(C(F)(F)F)cnc1F 67172210 PTYPUKFFWYEATL-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB CC(=O)Oc1c[nH]c2ccc(C)cc12 68590566 QKWOFMOZNIEQDR-UHFFFAOYSA-N 189.214 2.402 0 40 AEAB O=C1C[C@H]2CC[C@H]3CC[C@H]1[C@@H]32 71785803 XEVIFVDDUHEJAP-WHQQTDPMSA-N 150.221 2.012 0 40 AEAB CC(=O)c1cc2nc(C)ccc2o1 72266654 CUJVUFYITJDPDO-UHFFFAOYSA-N 175.187 2.339 0 40 AEAB in-vitro CC(=O)N1Cc2ccccc2[C@H](C)C1 74909958 GPOWGVSMUXADTL-SECBINFHSA-N 189.258 2.152 0 40 AEAB c1cncc(Oc2nccs2)c1 88611446 CKXAFQACLDTCRJ-UHFFFAOYSA-N 178.216 2.330 0 40 AEAB in-vitro CC(C)Oc1cccc(C[C@@H](C)O)c1 96543454 VLMVCTASYCFQAZ-SNVBAGLBSA-N 194.274 2.397 0 40 AEAB COc1ccc2ccc(CN)cc2c1 108371401 WKPRJBXQNSEOAV-UHFFFAOYSA-N 187.242 2.307 0 40 AEAB CCc1ccc(C(=O)O)n1C(C)C 226022259 TXPLRHRSACRRMP-UHFFFAOYSA-N 181.235 2.330 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1ccccc1F 242522234 INGHJOQUPRFQII-SFGNSQDASA-N 180.222 2.310 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(CF)C(=O)C2 242548232 LENIYONNHCJYPR-OIBJUYFYSA-N 170.227 2.351 0 40 AEAB Clc1nccc(C23CC(C2)C3)n1 575624073 BKWLVZTZUKJNSQ-UHFFFAOYSA-N 180.638 2.182 0 40 AEAB Clc1cn2nccc2c(Cl)n1 1848351684 ZSMFWODFQGCAKW-UHFFFAOYSA-N 188.017 2.036 0 40 AEAB c1ccc([C@@H]2CCOCO2)cc1 388146 RCJRILMVFLGCJY-JTQLQIEISA-N 164.204 2.122 0 40 AEAB C[C@@H]1C[C@@H]1c1ccco1 4218792 FKLFCFZEGVKNCT-RQJHMYQMSA-N 122.167 2.403 0 40 AEAB in-vitro C[C@H]1C[C@@H]1c1ccc(CCC(=O)O)o1 4219159 UGXZHPJNQVWWGB-CBAPKCEASA-N 194.230 2.420 0 40 AEAB in-vitro Cc1ccc2cc(C=O)ccc2n1 5177600 WAPQHBBEWPVBTO-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB in-vitro O=C(O)n1ccc2ccccc21 5519257 UTWGRMYWDUMKNY-UHFFFAOYSA-N 161.160 2.167 0 40 AEAB CN(C)c1cccc(Cl)c1C=O 20079172 HWZUGJLCRJPTPE-UHFFFAOYSA-N 183.638 2.219 0 40 AEAB COc1ccccc1[C@@H]1C[C@H]1C(C)=O 20594372 SWFLCIUKEMWHPD-QWRGUYRKSA-N 190.242 2.388 0 40 AEAB NCC[C@@H]1CCCCN1C1CCCC1 22014060 LSNNKIICNWTISK-LBPRGKRZSA-N 196.338 2.132 0 40 AEAB C[C@](N)(Cc1ccccc1)C1CC1 37380494 FLLISMAOJRFEJL-LBPRGKRZSA-N 175.275 2.357 0 40 AEAB Cc1c(CN)oc2ccc(F)cc12 38342440 CZKCOEWIKMELRA-UHFFFAOYSA-N 179.194 2.339 0 40 AEAB in-vitro CC1(C)Cc2ccccc2[C@@H]1O 38350291 UOFJGMBAXPKNEU-JTQLQIEISA-N 162.232 2.302 0 40 AEAB COCn1ccc2ccccc21 38955674 DIDZHWPGXZYJJH-UHFFFAOYSA-N 161.204 2.245 0 40 AEAB Cc1cccnc1[C@H](N)C(C)C 49850122 UIAXRTSXHFFHTJ-SECBINFHSA-N 164.252 2.046 0 40 AEAB in-vitro CCCCOc1ccccc1CCO 62720200 DQIQBRLSSIMLKF-UHFFFAOYSA-N 194.274 2.400 0 40 AEAB C[C@@H]1Cc2cc(N)cc(Cl)c2O1 70453823 OPSZAPHVJVBHTK-RXMQYKEDSA-N 183.638 2.246 0 40 AEAB Cc1ccc(-c2ncon2)cc1F 72190696 YCWDOQVXUVNYLQ-UHFFFAOYSA-N 178.166 2.184 0 40 AEAB Cc1cc(C=O)cnc1NC(C)C 72221953 HEWYLWGHUGTGBM-UHFFFAOYSA-N 178.235 2.023 0 40 AEAB O=C(O)c1cccc(-c2ncco2)c1 78413357 IMAITKPPSLYKDS-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB Fc1cccc(-c2cc[nH]n2)c1F 84931492 HTUCRRUUNVSZFJ-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB C/C=C\Cc1c(OC)cc(=O)oc1C 220779118 VAYLEZJOSRUKOK-PLNGDYQASA-N 194.230 2.075 0 40 AEAB biogenic,in-vitro CCCc1ccc(CNC2CC2)[nH]1 226020588 BIAMKIIZZXBYCL-UHFFFAOYSA-N 178.279 2.219 0 40 AEAB C[C@@H](N)c1ccn(C2CCCC2)n1 1257344200 AESPXCWNMJXMDP-MRVPVSSYSA-N 179.267 2.018 0 40 AEAB Fc1ccccc1CN1CCCC1 4550830 FEXBITBAZCYANI-UHFFFAOYSA-N 179.238 2.422 0 40 AEAB CCOc1ccc(Cl)cc1CN 11863869 GTFQCGWKJVCSOM-UHFFFAOYSA-N 185.654 2.197 0 40 AEAB c1ccc2c(NC3CC3)ncnc2c1 11997252 BXJXDUBWBHCCJQ-UHFFFAOYSA-N 185.230 2.204 0 40 AEAB Fc1cnc(F)c(F)c1Cl 16159842 GNVLNYNBAFGTJE-UHFFFAOYSA-N 167.517 2.152 0 40 AEAB O=C(O)c1ccc(OCC2CC2)cc1 20080310 UGWIDAVJFWSASF-UHFFFAOYSA-N 192.214 2.174 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@@H]1C(C)=O 20391999 SWFLCIUKEMWHPD-GHMZBOCLSA-N 190.242 2.388 0 40 AEAB CCC(=O)c1ccc(O)c(F)c1 39128085 UGXSNVUGHQPWAN-UHFFFAOYSA-N 168.167 2.124 0 40 AEAB CCC1(C(=O)O)SCCCS1 39253357 QNMCJQCYVPCCOZ-UHFFFAOYSA-N 192.305 2.047 0 40 AEAB CCc1ccc2c(c1)[C@H](NC)CC2 42405225 HETOBAXHOXPZJW-GFCCVEGCSA-N 175.275 2.456 0 40 AEAB C[C@]1(c2ccccc2Cl)C[C@H]1N 52126482 QKTFYTDULQXOHA-NXEZZACHSA-N 181.666 2.329 0 40 AEAB in-vitro Cc1noc(Cc2cccs2)n1 61957958 VYYQGPRDFZXLBT-UHFFFAOYSA-N 180.232 2.030 0 40 AEAB Nc1ccc(OCCF)cc1Cl 87774144 YENKMQGRIILCSB-UHFFFAOYSA-N 189.617 2.271 0 40 AEAB Cc1cccc([S@](C)(=N)=O)c1 88463128 QTXLWZLMRDOCNA-LLVKDONJSA-N 169.249 2.030 0 40 AEAB Fc1cncc(SC(F)(F)F)n1 91252759 LXRCTWDDYOXVPF-UHFFFAOYSA-N 198.144 2.228 0 40 AEAB Cc1cc(F)cc(C[C@H](C)O)c1 96543479 MIEUGBWLFNFBDU-QMMMGPOBSA-N 168.211 2.057 0 40 AEAB C[C@@H]1C[C@@H]2[C@H](CC(=O)O)CCC[C@@H]2O1 242687756 UUYDLYHIZPEQGQ-RGOKHQFPSA-N 198.262 2.055 0 40 AEAB CC[C@H](C)OC(=O)OC[C@H](C)F 1083809850 SZCADWPBAWCFAR-BQBZGAKWSA-N 178.203 2.296 0 40 AEAB CC(C)[C@H]1CC(=O)C[C@H]1C 1707315 ZSJYDJKNHUAXRU-VXNVDRBHSA-N 140.226 2.258 0 40 AEAB C[C@@H]1OC(=O)c2cc3ccccc3nc21 1716429 FHIMOJUGNBKSDZ-ZETCQYMHSA-N 199.209 2.466 0 40 AEAB CC(C)[C@H]1CCCCC1=O 2004542 SDJUYPUXVFDUFF-MRVPVSSYSA-N 140.226 2.402 0 40 AEAB C/C=C/C(=O)Oc1ccc(C)cc1 2522803 FGJQFRNEXKYBQC-ONEGZZNKSA-N 176.215 2.477 0 40 AEAB CCN1CCO[C@@H](c2ccccc2)C1 31623766 RLMOVFUYZBCTKX-GFCCVEGCSA-N 191.274 2.080 0 40 AEAB CCCNC(=O)c1cc(C)oc1C 32720087 YNVNHNOPVIZVCZ-UHFFFAOYSA-N 181.235 2.036 0 40 AEAB CC(=O)c1ccc2c(c1)OC(C)(C)O2 34213484 TXWJXRISMHEQSA-UHFFFAOYSA-N 192.214 2.397 0 40 AEAB CNCCSCc1cccc(C)c1 36720686 BHKSDGBXRZBZOR-UHFFFAOYSA-N 195.331 2.448 0 40 AEAB Cc1cccc(-c2cc(CO)on2)c1 38540382 CGBCUGACPVLOOZ-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB in-vitro CC(C)(C)c1cccc2c1NC(=O)C2 39148270 FSGXAKGMWAGFHA-UHFFFAOYSA-N 189.258 2.479 0 40 AEAB Nc1cccc2ccc(C(=O)O)cc12 39647977 PBWULNOSRHQTHZ-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB Cc1nc2cccc(C=O)c2s1 45235737 ONDKHNPTMVQBTF-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB CC(C)[C@H]1CC[C@@H](C)NC1 70632238 UOYFVVSPLYUTDU-BDAKNGLRSA-N 141.258 2.031 0 40 AEAB FC(F)(F)/C=C\Cl 71613564 LDTMPQQAWUMPKS-UPHRSURJSA-N 130.496 2.301 0 40 AEAB O=C1C[C@@H]2C[C@@H]1c1ccccc12 100994115 MMDLBADSUSAPKF-OIBJUYFYSA-N 158.200 2.230 0 40 AEAB CSC1=N[C@@H]2C=CC=C[C@@H]1C=C2 101036161 PSMAPWGZOZXGTB-RKDXNWHRSA-N 177.272 2.429 0 40 AEAB O=C(O)[C@H]1[C@@H]2C=CCCCC[C@H]21 104278420 IVLLSPWXSARWTH-HLTSFMKQSA-N 166.220 2.063 0 40 AEAB CCOc1cc(F)c(F)cc1C=O 107347695 BZHGEEWRLKAHBR-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB C[C@H](N)[C@@H](C)Cc1ccccc1 1634315 JQHIKBYBXHTBMP-UWVGGRQHSA-N 163.264 2.212 0 40 AEAB in-vitro CCOC1=CCCCC1 4428694 ILZVJFHNPUWKQQ-UHFFFAOYSA-N 126.199 2.481 0 40 AEAB Cc1cccnc1-c1ccccn1 5161390 TWIHWYXRPSNKHJ-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB O=C(O)c1cc(F)c2cc[nH]c2c1 14983738 AZRLJGFDKLHDFM-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@@H]2C(=O)O)s1 37381090 FQKROEPGEPPLKM-BQBZGAKWSA-N 182.244 2.245 0 40 AEAB CCC[C@@H](N)C1CCCC1 37466951 FIFGMKPLENXJCW-SECBINFHSA-N 141.258 2.304 0 40 AEAB in-vitro C[C@H]1COc2c(ccc(F)c2F)N1 37597637 BVHSAZFNVBBGNX-YFKPBYRVSA-N 185.173 2.158 0 40 AEAB in-vitro CC1(C)COc2ccccc21 38312180 BEIGEFOVGRASOO-UHFFFAOYSA-N 148.205 2.357 0 40 AEAB CCC(CC)N[C@H](CO)CC(C)C 40773815 YOVKECZSFKJZST-NSHDSACASA-N 187.327 2.172 0 40 AEAB CNC[C@@H]1C[C@H]1c1cccc(OC)c1 54588651 QKLHEZFAYYRVSO-JQWIXIFHSA-N 191.274 2.018 0 40 AEAB CCCCNC(=O)N1CCC12CCC2 75093357 ZZQAKKXMFXJBJU-UHFFFAOYSA-N 196.294 2.125 0 40 AEAB COc1cccc2c(Cl)n[nH]c12 95930538 VRSNKVTWKGSQQF-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB CC1=NC(=Cc2ccccc2)C(=O)O1 2049269216 BWQBTJRPSDVWIR-UHFFFAOYSA-N 187.198 2.003 0 40 AEAB Cc1[nH]c(C)c(C)c1C 2004544 BDXJANJAHYKTMI-UHFFFAOYSA-N 123.199 2.248 0 40 AEAB CCCCC(C)(C)CO 2038673 GSSDZVRLQDXOPL-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB CC(C)=C(Br)N(C)C 2570108 RABYYIXYBKFZPT-UHFFFAOYSA-N 178.073 2.194 0 40 AEAB in-vitro CCCCc1ccccc1NN 3676568 LOQFEJWVOGZWFD-UHFFFAOYSA-N 164.252 2.315 0 40 AEAB in-vitro CNC[C@H]1[C@@H](C)C=C(C)C[C@@H]1C 4614094 PWAQHLVFMIZZFN-DCAQKATOSA-N 167.296 2.444 0 40 AEAB CC(=O)O[C@@]1(C)C[C@H]2CC[C@@H]1C2 4800576 LTQWCELNWWDLOF-AEJSXWLSSA-N 168.236 2.128 0 40 AEAB CC(C)Oc1ccccc1C(N)=S 5067467 QFVSGYWXUZTOSW-UHFFFAOYSA-N 195.287 2.108 0 40 AEAB in-vitro Fc1ccc(Cn2ccnc2)cc1 5588657 LOHJXVMUYVDWOW-UHFFFAOYSA-N 176.194 2.071 0 40 AEAB in-vivo Cc1cc2ccccn2c1 6189425 HRUAZBSVPMQJJL-UHFFFAOYSA-N 131.178 2.248 0 40 AEAB in-vitro CCCCSc1nc(C)n[nH]1 9028128 DQNQLKBIJRWEAL-UHFFFAOYSA-N 171.269 2.005 0 40 AEAB O=C(NC1CCCC1)c1ccsc1 12905686 OFVKFKLREOYMHL-UHFFFAOYSA-N 195.287 2.421 0 40 AEAB CC[C@H]1C(=O)Nc2c(C)cccc21 34519075 CPUPPBRFLFMXGE-MRVPVSSYSA-N 175.231 2.441 0 40 AEAB O=Cc1ccn(Cc2ccccc2)c1 34627100 VVUVCKSHUSFLOE-UHFFFAOYSA-N 185.226 2.349 0 40 AEAB CCCO[C@H](C(=O)O)c1ccccc1 37024529 SYVQJLVWLPTGJH-JTQLQIEISA-N 194.230 2.239 0 40 AEAB COCC(=O)c1ccccc1Cl 37346720 KZMZPNIZGCMWGG-UHFFFAOYSA-N 184.622 2.169 0 40 AEAB COc1ccc2c(c1)[C@@H](CCN)CC2 41205448 MKFQCOXFGMBPAP-SNVBAGLBSA-N 191.274 2.074 0 40 AEAB in-vitro CC1(c2ccccc2)CC(N)C1 57218737 VCMFTJDBMKLVMZ-UHFFFAOYSA-N 161.248 2.065 0 40 AEAB in-vitro CC(=O)c1cc2sccc2[nH]1 108049 WLDJWDMZKFKABJ-UHFFFAOYSA-N 165.217 2.432 0 40 AEAB CC[C@@H](C)NC(=O)/C=C/c1ccco1 574604 JUZWCGDQUGRYFA-XCODYQFDSA-N 193.246 2.208 0 40 AEAB CCCC(O)(CC)CC 1646249 WNDLTOTUHMHNOC-UHFFFAOYSA-N 130.231 2.338 0 40 AEAB in-vitro C[C@H]1CCCN(C(=O)C(C)(C)C)C1 5529180 XZEROKBYBIJQBT-VIFPVBQESA-N 183.295 2.291 0 40 AEAB N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 19421873 JMAZFLXMFDYVDN-QWRGUYRKSA-N 195.237 2.005 0 40 AEAB in-vitro N[C@H](CF)c1cccc(Cl)c1 20285882 HMWKDSZQAOITIQ-MRVPVSSYSA-N 173.618 2.309 0 40 AEAB O=CC1CC(C2CCC2)C1 20837544 XSXQTNAHWIJEND-UHFFFAOYSA-N 138.210 2.012 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2C(=O)O)s1 37381093 FQKROEPGEPPLKM-RNFRBKRXSA-N 182.244 2.245 0 40 AEAB Cc1ccc(-n2ncc(N)c2C)cc1 48218403 ZDZNSBXDSMSQNS-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB Clc1ncccc1CN1CCCC1 52708942 WVWYJQXNCGRDCG-UHFFFAOYSA-N 196.681 2.331 0 40 AEAB in-vitro CNc1nc(-c2ccccn2)cs1 61714281 QIZCQZYHCAAQDZ-UHFFFAOYSA-N 191.259 2.247 0 40 AEAB CC1=C[C@H]2[C@H](C[C@@H]1CO)C2(C)C 100062506 LUYUYAZOPRAIRX-UTLUCORTSA-N 166.264 2.217 0 40 AEAB CCCc1nc2ncccc2o1 1659644 LEFZINYSBFEYNL-UHFFFAOYSA-N 162.192 2.175 0 40 AEAB c1ccc(C23CCN(CC2)CC3)cc1 2569467 CSKNWIPXDBBWRW-UHFFFAOYSA-N 187.286 2.424 0 40 AEAB CC(=O)[C@H]1C[C@H]2CC(C)(C)[C@@H]1CC2=O 4141252 VQLRIBXOLZWCTH-IVZWLZJFSA-N 194.274 2.217 0 40 AEAB C[C@@H](Cc1cccs1)C(=O)O 4384400 YAUVRHSZEQIRJG-LURJTMIESA-N 170.233 2.011 0 40 AEAB in-vitro CCCC[C@](CC)(CN)CCCN 4521112 NDXNCTAJOQSKIO-NSHDSACASA-N 186.343 2.271 0 40 AEAB C[C@H]1CCCC[C@@H]1NC1CC1 22144325 MQBABLCKMOESHI-WPRPVWTQSA-N 153.269 2.317 0 40 AEAB F[C@H]1CNc2ccccc21 25921436 NPIDTSNNYYOEPH-ZETCQYMHSA-N 137.157 2.123 0 40 AEAB Cc1cc(C)[nH]c(=S)c1 34743417 ZVANSRULPRVUSG-UHFFFAOYSA-N 139.223 2.361 0 40 AEAB in-vitro C=CC(=O)Nc1cnc2ccccc2c1 36334588 NJCSPPAOEQXZRG-UHFFFAOYSA-N 198.225 2.359 0 40 AEAB CCOc1ccc(C2(N)CC2)cc1 36906462 XPDMRBWFUVKURU-UHFFFAOYSA-N 177.247 2.033 0 40 AEAB CC(=O)c1c(O)cc(Cl)cc1F 40443144 QXMLATYFHJBLOV-UHFFFAOYSA-N 188.585 2.387 0 40 AEAB CNCCCCC(C)C 52948919 KWZKRXPJUJHQQU-UHFFFAOYSA-N 129.247 2.032 0 40 AEAB in-vitro CCNc1noc2ccc(OC)cc12 72208988 BAXFMYUBWADCFS-UHFFFAOYSA-N 192.218 2.268 0 40 AEAB CC[C@@H](OC)c1cccc(N)c1 72210073 BTXLQRWGJLIFSU-SNVBAGLBSA-N 165.236 2.366 0 40 AEAB Cc1ccc2sc(=O)[nH]c2c1C 73638494 REGJNZSVGLBSFC-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB CCOc1ccc2[nH]ccc2c1O 89157470 LYZYLCBKDYUUES-UHFFFAOYSA-N 177.203 2.272 0 40 AEAB CC[C@H](C)[C@H](C)N[C@@H]1CCCC[C@H]1O 229585530 JCLVWJRVXOQGIT-NNYUYHANSA-N 199.338 2.314 0 40 AEAB F[C@H]1CC[C@@H](NCc2ccccn2)C1 307363892 HUVHWVYCPLOTGU-VHSXEESVSA-N 194.253 2.062 0 40 AEAB NCC1=CC=C2CCCC[C@@H]2C1 521824922 ZSXDPJFLCCKVCQ-LLVKDONJSA-N 163.264 2.392 0 40 AEAB C[C@@H]1Cc2c(ccc(Cl)c2N)O1 642882585 PDNBADKBEIKKAP-RXMQYKEDSA-N 183.638 2.246 0 40 AEAB CCNC(=O)c1ccccc1SC 571947 KMKSGPDJZFWEBL-UHFFFAOYSA-N 195.287 2.158 0 40 AEAB C[C@H]1CN[C@H](c2cccc(F)c2)C1 3704346 RIMKUHAYBHYAHQ-KCJUWKMLSA-N 179.238 2.496 0 40 AEAB in-vitro O=C(c1ccccc1)c1nccs1 15441682 JLTSGRABZPTRMS-UHFFFAOYSA-N 189.239 2.374 0 40 AEAB in-vitro CC(C)(C)c1c[nH]c(=S)[nH]1 15446559 RYVMCZAPKGDMCV-UHFFFAOYSA-N 156.254 2.370 0 40 AEAB in-vitro COc1ccccc1Cc1cnc[nH]1 34317803 AMHFVWFYEUUITF-UHFFFAOYSA-N 188.230 2.009 0 40 AEAB Oc1ccc(F)c2c1CCC2 34537643 MBECZUQIIUUOTN-UHFFFAOYSA-N 152.168 2.020 0 40 AEAB COCCNCc1ccc(C)c(C)c1 34990788 QNKMMGIFXWOGAS-UHFFFAOYSA-N 193.290 2.039 0 40 AEAB Fc1ccc2cc[nH]c2c1F 39088544 SEHXAAULCXHFQO-UHFFFAOYSA-N 153.131 2.446 0 40 AEAB CC(C)c1cc(C=O)ccc1O 39103946 LOPMBMHNTAAHAN-UHFFFAOYSA-N 164.204 2.328 0 40 AEAB CSc1ccc(OCCCN)cc1 50888579 URXXMZZRZRUKBQ-UHFFFAOYSA-N 197.303 2.136 0 40 AEAB Cc1cc(F)ccc1[C@@H](C)O 55202054 OOZVPOAUVOHRHX-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB CC1(C)C(=O)Nc2ccc(S)cc21 77278148 DYTDOIAYGXMROU-UHFFFAOYSA-N 193.271 2.205 0 40 AEAB C[C@H]1CC[C@@](C)(O)C1(C)C 217714750 UWTSFAHGPCCEAH-IONNQARKSA-N 142.242 2.194 0 40 AEAB CCCn1cc(Cl)c(COC)n1 408715497 TVASSJGAKBEUCO-UHFFFAOYSA-N 188.658 2.093 0 40 AEAB Cc1cc(C)c2cccnc2n1 1296730 NEPKRXPPRRMVNY-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB CNC(=O)Sc1cccc(C)c1 1669418 KVOXNXAVDOGXRK-UHFFFAOYSA-N 181.260 2.427 0 40 AEAB O=C1CC[C@@H]2CCC[C@H]1C2 1714622 JTYKTCBMGNIYBC-YUMQZZPRSA-N 138.210 2.156 0 40 AEAB CC(=O)CCc1cccc(F)c1 1724101 IZNPPMHOPRAECP-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB in-vitro CC(C)C(C)(C)CN(C)C 2145375 URSLFPKXKSBCGY-UHFFFAOYSA-N 143.274 2.230 0 40 AEAB O=C(O)CCCc1cccc(S)c1 2389587 VWVUFEAWFARFEF-UHFFFAOYSA-N 196.271 2.383 0 40 AEAB in-vitro Clc1cccc([C@@H]2COCCN2)c1 11803331 BVVLTFIYZDQMAU-JTQLQIEISA-N 197.665 2.001 0 40 AEAB C[C@H]1C[C@@H]1C(=O)NCc1cccs1 12884413 OZBMSIXVNJJSCK-CBAPKCEASA-N 195.287 2.020 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1cccs1 20594430 AQUJTLILNLTROE-CSMHCCOUSA-N 167.277 2.199 0 40 AEAB COC(=O)Oc1ccc(F)cc1C 39168642 KIQNTUVEIYAMDA-UHFFFAOYSA-N 184.166 2.279 0 40 AEAB CCOc1ccc(C)cc1C=O 42784137 RSGOAAROJJWZSJ-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB in-vitro Cc1cc(F)ccc1CC1OCCO1 43214470 QPJFTCJHVNTXTE-UHFFFAOYSA-N 196.221 2.050 0 40 AEAB F[C@@H]1CCCC[C@@H]1NC1CC1 72210147 YETLYOJUAKFJSN-BDAKNGLRSA-N 157.232 2.019 0 40 AEAB O=Cc1cnc(C2CCC2)s1 75772265 BQZAQQSRZCHPEG-UHFFFAOYSA-N 167.233 2.223 0 40 AEAB in-vitro Cc1ccc(O)c2cc[nH]c12 89157465 SIQRSZBYNBCARC-UHFFFAOYSA-N 147.177 2.182 0 40 AEAB in-vitro O=[S@](O)c1ccc(F)c(Cl)c1 95483761 ZPRZKHDCZLUCJH-UHFFFAOYSA-N 194.614 2.060 0 40 AEAB O=[S@](O)c1cc(Cl)ccc1F 95483763 SFULXFZOIDRILE-UHFFFAOYSA-N 194.614 2.060 0 40 AEAB CCCCCCn1ccc([C@H](C)N)n1 96524125 NEBILLLBLXTIHK-JTQLQIEISA-N 195.310 2.483 0 40 AEAB Oc1cccc(NCCCF)c1 146938105 DKSWTRAUCROJLM-UHFFFAOYSA-N 169.199 2.164 0 40 AEAB Fc1ccc2[nH]cnc2c1Cl 238618526 MCNNXUNWAQDVPU-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB Cc1ccc(C)c(N[C@H]2CC[C@H]2O)c1 585298804 KHVBBKUVVDEHKC-CMPLNLGQSA-N 191.274 2.239 0 40 AEAB O=C(O)c1cc(F)c2cnccc2c1 606302383 JOAOVXQZDMUHST-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB O=C(O)/C=C/c1sccc1Cl 165857 KNXPMWWSPPOEBS-OWOJBTEDSA-N 188.635 2.499 0 40 AEAB CC(C)(C)OC(=S)S 1668303 CZEUIGJHCVIWLE-UHFFFAOYSA-N 150.268 2.016 0 40 AEAB C=CC=C(C)C 2040181 CJSBUWDGPXGFGA-UHFFFAOYSA-N 82.146 2.139 0 40 AEAB CC(=O)[C@@H](C)Oc1cccc(F)c1 3134331 ACOKHCOUJBITRG-MRVPVSSYSA-N 182.194 2.182 0 40 AEAB CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1N 4293783 CBYXIIFIKSBHEY-OYNCUSHFSA-N 153.269 2.160 0 40 AEAB COc1ccc(-n2cccc2)cc1N 8701552 VXADXYJUCZGZQN-UHFFFAOYSA-N 188.230 2.068 0 40 AEAB CC[C@@H](C)n1nccc1C 12398990 RRTKBYNZIKPNGU-SSDOTTSWSA-N 138.214 2.163 0 40 AEAB Cc1nc2ccccc2cc1CO 13281469 NJEKQDADEISXFB-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB CCc1ccc([C@@H]2CCNC2)cc1 19785201 MIYWEAJLZPJRJE-GFCCVEGCSA-N 175.275 2.326 0 40 AEAB in-vitro Cc1ccc(CCCC(=O)O)s1 20217130 DRMBJKVWELALCR-UHFFFAOYSA-N 184.260 2.464 0 40 AEAB C[C@@H](O)CC(=O)Sc1ccccc1 26522334 PEUCMDBRULVFDB-MRVPVSSYSA-N 196.271 2.076 0 40 AEAB CCOC(=O)C(C)(CC)CC 32161247 NPNMNANLCUXXQR-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB CC1(C)CC(C)(C)C1=O 32218052 NJJLNWFTKZQEQB-UHFFFAOYSA-N 126.199 2.012 0 40 AEAB CC(=O)[C@@H]1C[C@@H]1c1ccc(C)o1 34972968 LBSTUAAXJRDIMZ-IUCAKERBSA-N 164.204 2.281 0 40 AEAB CC(=O)c1cc(C)cc(C)c1N 39038370 NPBAJZVIRSZENG-UHFFFAOYSA-N 163.220 2.088 0 40 AEAB NCCCc1cc(F)ccc1Cl 44282992 VGDJFKLXKFQPAS-UHFFFAOYSA-N 187.645 2.370 0 40 AEAB C[C@H]1CCc2c(F)cccc2[C@H]1N 71489232 YELZVMJJCGQUGO-CPCISQLKSA-N 179.238 2.408 0 40 AEAB in-vitro C[C@H]1C[C@@H](C(C)(C)C)CCN1 75542334 CDJJBDNOINTHLQ-IUCAKERBSA-N 155.285 2.421 0 40 AEAB NCc1csc2c(F)cccc12 75884227 DHMLENLQLMMDFF-UHFFFAOYSA-N 181.235 2.499 0 40 AEAB CC(C)[C@H](C/C=C\Cl)C(=O)O 85484767 NOPVMHYFCPFLOH-GLCRXLCDSA-N 176.643 2.486 0 40 AEAB CCCNCc1cccn1CC 85583614 GQPIMSFEDSYPFE-UHFFFAOYSA-N 166.268 2.008 0 40 AEAB [C-]#[N+]c1cccc(OC)c1 95697955 PHXXEJBIUOARGY-UHFFFAOYSA-N 133.150 2.246 0 40 AEAB in-vitro C[C@@H](O)[C@H]1[C@H]2CC[C@H](C2)C1(C)C 95891429 DLLWYTGUPJUVGW-RGOKHQFPSA-N 168.280 2.440 0 40 AEAB C[C@]12CO[C@@H]3C[C@@H]1CC[C@]32C 100015365 YYHDKTIFENWCAS-JLIMGVALSA-N 152.237 2.212 0 40 AEAB NC12CCCCC1CCCC2 197149095 XQLQLXUWENJXJR-UHFFFAOYSA-N 153.269 2.448 0 40 AEAB C[Si]1(C)CC[C@H](CCN)C1 584905872 RJTIZTRROHXZDA-QMMMGPOBSA-N 157.333 2.064 0 40 AEAB C[C@@H](c1ccccc1)C1OCCO1 492760 SATZAQAJSHXNSJ-VIFPVBQESA-N 178.231 2.163 0 40 AEAB in-vitro Cc1ccc(C)c(OCCC(=O)O)c1 1600213 KDGFRUATQLBSHZ-UHFFFAOYSA-N 194.230 2.157 0 40 AEAB in-vitro CN1CC(C)(C)[C@H](O)c2ccccc21 1735258 JECPRVKVRNBKAW-LLVKDONJSA-N 191.274 2.196 0 40 AEAB CC(C)CC(C)(C)[C@@H](C)O 2145257 PNCCXTCWYPQYEO-MRVPVSSYSA-N 144.258 2.440 0 40 AEAB Cc1cc(C)cc(O[P@](C)(N)=O)c1 3030625 CUASNQXPZALNOB-CYBMUJFWSA-N 199.190 2.464 0 40 AEAB C[C@@H](Nc1ccc(Cl)cc1)C(=O)O 4253375 LKAFPNQADHUXMM-ZCFIWIBFSA-N 199.637 2.225 0 40 AEAB CCCOC(=O)c1ccc(F)cc1 6880545 BPFNAFOPXQNMRK-UHFFFAOYSA-N 182.194 2.393 0 40 AEAB COc1c(N)cccc1C(C)C 14986248 RXCDLZYADCEBFO-UHFFFAOYSA-N 165.236 2.401 0 40 AEAB in-vitro Cc1c2c([n+](C)c3ccccc13)CCC2 16266585 PHUINJSRAQWZSL-UHFFFAOYSA-N 198.289 2.461 0 40 AEAB CNc1ccc(F)c(F)c1 20050277 SULGSLUIIZBEEN-UHFFFAOYSA-N 143.136 2.007 0 40 AEAB in-vitro CC(C)(C)C(=O)[C@@H]1CCCCC1=O 43651227 PSKHBOYPKJSALS-MRVPVSSYSA-N 182.263 2.361 0 40 AEAB in-vitro Nc1cc(F)c(OC2CCC2)c(F)c1 50519007 DCWFFDXIFUAFQJ-UHFFFAOYSA-N 199.200 2.478 0 40 AEAB C[C@H]1CCC[C@H](CCO)C1 70567363 IENBTXGZXJUUMG-DTWKUNHWSA-N 142.242 2.195 0 40 AEAB in-vitro O=Cc1cnc2c(F)c(F)ccc2c1 81970518 BNXJJIUAUSFLHD-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB CCCCNCc1ccn(C(C)C)n1 82866354 YTIDVAJJSGLUQB-UHFFFAOYSA-N 195.310 2.354 0 40 AEAB Cc1ccc(F)cc1C1(CN)CC1 84445457 PLDOMTFHWVTIGG-UHFFFAOYSA-N 179.238 2.124 0 40 AEAB CCOc1c(C)cccc1C=O 95095133 UQPRTBWIRGBPGV-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB Cc1cccc2c1C1(CC1)CN2 96028809 QKMZOEYGZMPHTG-UHFFFAOYSA-N 159.232 2.452 0 40 AEAB C[C@@H](O)Cc1cc(F)cc(Cl)c1 96543433 OAKQLZNSZVLFEH-ZCFIWIBFSA-N 188.629 2.402 0 40 AEAB CC1(C)C(=O)[C@H]2CC[C@@]1(C)C2 103612122 SUMHFSUOECCUOH-XVKPBYJWSA-N 152.237 2.402 0 40 AEAB C[C@]12CC(=O)CC[C@H]1C2(F)F 144105863 TUSUTPKONKMRBD-RQJHMYQMSA-N 160.163 2.011 0 40 AEAB Cc1nccnc1NCc1ccccc1 214512917 DNZRUTUQNMPKOM-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB c1nc(-c2nc(C3CC3)no2)cs1 306479895 KNHBVSMUPGJHKY-UHFFFAOYSA-N 193.231 2.071 0 40 AEAB Cc1c(O)nc2ccc(N)cc2c1C 685937522 ITJPKBPPGDOIJZ-UHFFFAOYSA-N 188.230 2.139 0 40 AEAB CCCCCCNC(=O)CCC 1586493 YRVDTEDFGDNSLD-UHFFFAOYSA-N 171.284 2.483 0 40 AEAB CCCN(CCC)C(=O)OCC 1614598 BPTCHOSQAFYVPE-UHFFFAOYSA-N 173.256 2.265 0 40 AEAB Cc1cc(N)ccc1-n1cccc1 4414290 MHTIMMXRGGYGKI-UHFFFAOYSA-N 172.231 2.368 0 40 AEAB in-vitro O=CO[C@@H]1C[C@@H]2C[C@H]1c1ccccc12 4962832 KWJZCLWJQZDRDL-KPXOXKRLSA-N 188.226 2.203 0 40 AEAB NC1(c2ccccc2F)CCC1 11886219 AXNNZTURGGNMJF-UHFFFAOYSA-N 165.211 2.164 0 40 AEAB CC[C@@H]1Cc2ccccc2CN1 13797964 DQJWABGLXUIRKS-LLVKDONJSA-N 161.248 2.111 0 40 AEAB in-vitro O=C(O)c1ccc(-c2ccco2)cn1 14989020 LTWJYKGQIACFMN-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB in-vitro NCc1cc2c(Cl)nccc2s1 35270261 LTEYSLHLONYRAK-UHFFFAOYSA-N 198.678 2.408 0 40 AEAB O=C(O)[C@@H](F)c1ccc(Cl)cc1 39252628 RLCNEBPZNGMKMO-ZETCQYMHSA-N 188.585 2.435 0 40 AEAB CC(C)c1ccccc1OC1CNC1 42769885 ZVPUBUXWAWHDNU-UHFFFAOYSA-N 191.274 2.161 0 40 AEAB COC[C@@H](C)Nc1cccc(OC)c1 53172337 OBSMKYMWVDEPQA-SECBINFHSA-N 195.262 2.142 0 40 AEAB CCN(C(=O)c1cccs1)C1CC1 58406275 BKVBWPZPYGQDHV-UHFFFAOYSA-N 195.287 2.373 0 40 AEAB c1ccc(Cn2cc(C3CC3)nn2)cc1 72155325 LLTPSKKYXLMCEX-UHFFFAOYSA-N 199.257 2.204 0 40 AEAB CC(C)CC1(CN)CC(C)C1 77260886 SRRUGGUPMUKSED-UHFFFAOYSA-N 155.285 2.408 0 40 AEAB COC(=O)c1ccc(CCC(C)C)[nH]1 226025491 NLOORWQINVNVNX-UHFFFAOYSA-N 195.262 2.390 0 40 AEAB FC(F)n1nccc1Br 408717464 BFUIWJSESAMSCJ-UHFFFAOYSA-N 196.982 2.041 0 40 AEAB C[C@H]1C[C@@H](OC=O)CC(C)(C)C1 158071 MTZUWXFUKUHVMV-DTWKUNHWSA-N 170.252 2.374 0 40 AEAB Cc1nc(-c2ccc[nH]2)cs1 1615166 DUMHSGFNDVAKGR-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB CCCCC(C)(C)C(=O)OC 2583969 PWIVQUPZVUNZKX-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB CC[C@@]1(O)c2ccccc2[C@@H]1C 3847735 HSANTXNOIYBZPE-KWQFWETISA-N 162.232 2.401 0 40 AEAB C[C@@H](CC[C@@H](C)O)C[C@@H]1CCCO1 5515592 OABNYPIBVNFJKA-AXFHLTTASA-N 186.295 2.353 0 40 AEAB Cc1ccsc1C(=O)NCC1CC1 32909790 YZPWNKZISVFBAI-UHFFFAOYSA-N 195.287 2.196 0 40 AEAB Cc1ncc(N)c2ccccc12 34448601 IKGHEEPPWYLINL-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CC(C)CNCC1CCC1 37180221 UPLSGKDUDBXKNE-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB O=C1CCCc2ccc(F)cc2N1 57936129 SWYGVXJMVHOHHI-UHFFFAOYSA-N 179.194 2.101 0 40 AEAB CC1(C)C(=O)[C@@H]2CCCC[C@@H]21 82163870 UCKQUWDHMIIOJY-SFYZADRCSA-N 152.237 2.402 0 40 AEAB COc1ccc(C2([C@H](C)O)CC2)cc1 84352674 DFWSPIZZHQPJPG-VIFPVBQESA-N 192.258 2.108 0 40 AEAB COc1ccccc1C(=O)C(F)F 95917142 CYBWGJKQPYBMLZ-UHFFFAOYSA-N 186.157 2.143 0 40 AEAB CC(C)[C@@]12CC(=O)[C@H](C)[C@H]1C2 100079245 USMNOWBWPHYOEA-NQMVMOMDSA-N 152.237 2.258 0 40 AEAB endogenous,in-man OCC1(c2ccccc2)CC=CC1 199912509 JFVYJCRYXMMTCE-UHFFFAOYSA-N 174.243 2.267 0 40 AEAB Cc1ccc(O[C@H]2CCSC2)nc1 585655141 UHUSWMWICAZCIM-VIFPVBQESA-N 195.287 2.274 0 40 AEAB Cc1c(Cl)ccc(CO)c1C 642814392 HISZKXDDTAJUGC-UHFFFAOYSA-N 170.639 2.449 0 40 AEAB CCc1c[nH]c2ccc(F)cc2c1=O 685937976 FITCCFHYKVFDMF-UHFFFAOYSA-N 191.205 2.230 0 40 AEAB CCOCCC(C)(OCC)OCC 1692488 KDLKLJZJBIVZLE-UHFFFAOYSA-N 190.283 2.202 0 40 AEAB CC1(C)/C(=C/C(=O)O)[C@@H]2CC[C@H]1C2 4701668 XXBXCBIFNWCCMR-HWSTVNFDSA-N 180.247 2.454 0 40 AEAB CCN(CC)C1=N[C@H](C)[C@@H](C)S1 5452978 JVACNFUVBGBYSQ-HTQZYQBOSA-N 186.324 2.208 0 40 AEAB Cc1ccc(OCCC(=O)O)c(C)c1 11798203 FOIVIMILEOKLCH-UHFFFAOYSA-N 194.230 2.157 0 40 AEAB in-vitro c1ccn(CCc2ccncc2)c1 15880091 KRHSFUIGGFHPPT-UHFFFAOYSA-N 172.231 2.126 0 40 AEAB CC[C@](C)(C(=O)O)N1CCCCCC1 22122876 VWNGOIQWLVTOMG-LLVKDONJSA-N 199.294 2.116 0 40 AEAB CC(=O)C1CCC(F)(F)CC1 34283336 GVQZGQHEAPUDEL-UHFFFAOYSA-N 162.179 2.401 0 40 AEAB CNCc1cccc(OC(F)F)c1 34816144 YIPIEQYTUDZLEY-UHFFFAOYSA-N 187.189 2.007 0 40 AEAB in-vitro CNCc1ccc(Cl)cc1F 36947791 MUZTUXIMFOZXRL-UHFFFAOYSA-N 173.618 2.199 0 40 AEAB C[C@H](N)C1(c2ccccc2)CCC1 62781605 JNGVYSROFDKZSF-JTQLQIEISA-N 175.275 2.456 0 40 AEAB Cc1c(F)cccc1[C@H]1C[C@H]1CO 70452852 GYAGFOMMRGRJMV-WPRPVWTQSA-N 180.222 2.230 0 40 AEAB Cc1ccc(F)nc1Br 79007104 QVTPYAAQRJLAMZ-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB COc1cc(N)cc(OC)c1C(C)C 95221025 OLLLZDJQQIVQKZ-UHFFFAOYSA-N 195.262 2.409 0 40 AEAB in-vitro CC[C@H](OC)c1nccc(Cl)n1 96529199 PBUQNIVQXRSAKT-LURJTMIESA-N 186.642 2.228 0 40 AEAB CCn1c(CC(C)C)ccc1C(=O)O 226022692 UKPLZMVMKYZMKG-UHFFFAOYSA-N 195.262 2.405 0 40 AEAB CC[C@]1(C)C[C@]2(CCCNC2)CCO1 518535 YGCDDSBUNPZULH-NEPJUHHUSA-N 197.322 2.335 0 40 AEAB biogenic CCOc1cc(C)c(N)cc1C 9239609 DGFGRYUGZNOALD-UHFFFAOYSA-N 165.236 2.284 0 40 AEAB in-vitro C[C@H](O)c1ccc2c(c1)CCC2 12506477 MGRJAGOMYSRJSY-QMMMGPOBSA-N 162.232 2.229 0 40 AEAB in-vitro CC(C)(C)[C@@H]1CCCC[C@@H]1NN 19403885 KJLCPDATVUFYGR-BDAKNGLRSA-N 170.300 2.055 0 40 AEAB Cn1c2c(c3ccccc31)C(=O)CC2 21996201 WOLBUCVAZJNGTL-UHFFFAOYSA-N 185.226 2.307 0 40 AEAB in-vitro CCCc1c(-c2ccco2)noc1N 26512610 NMAOCCOOSOXMGD-UHFFFAOYSA-N 192.218 2.469 0 40 AEAB CCn1c(C=O)cc2ccccc21 34127856 RSPBMMVLDZQYKH-UHFFFAOYSA-N 173.215 2.474 0 40 AEAB COc1ccc(C(=O)CSC)cc1 38064062 TUMZLWJLULKUIT-UHFFFAOYSA-N 196.271 2.241 0 40 AEAB CC[C@H]1C[C@H](C)CCC1=O 44468465 JLDKNBCKXFZIQO-SFYZADRCSA-N 140.226 2.402 0 40 AEAB in-vitro COc1ccc2ccnc(C=O)c2c1 82768962 TZSKNLFYCMSOAY-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB Cc1ccc([C@H]2CCC[C@H]2O)nc1 85400054 SHPWTPANIQHNKH-MWLCHTKSSA-N 177.247 2.018 0 40 AEAB Cc1ccccc1/C=C/S(C)(=O)=O 95095250 WJZRXYXMMVBTDA-BQYQJAHWSA-N 196.271 2.010 0 40 AEAB Oc1c(C(F)(F)F)ccnc1Cl 95761983 FWUISHIPDMLMDO-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB O=C(O)c1cc2cc(Cl)ncc2o1 108270126 PNIJOODPYUGROW-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB C1CCN(C[C@@H]2CCCCO2)CC1 231439527 FPXBWEIBEBMSJU-NSHDSACASA-N 183.295 2.041 0 40 AEAB CC(C)(C)[C@H]1C[C@H](CO)C1 1542984470 ASBQKWKENHPEOI-ZKCHVHJHSA-N 142.242 2.051 0 40 AEAB CCCCCC[C@](C)(O)[C@@H](C)O 1633870 GKLCZRSFBPYKEZ-ZJUUUORDSA-N 174.284 2.089 0 40 AEAB CCC(F)=C(F)F 2555213 DZWYKNVXBDJJHP-UHFFFAOYSA-N 110.078 2.474 0 40 AEAB O[C@H]1CCCc2nc(Cl)ccc21 11919788 GSFRRRRSKPUSHE-QMMMGPOBSA-N 183.638 2.105 0 40 AEAB in-vitro CCC(=O)Nc1cc(F)cc(F)c1 16957778 BJTXCCDDGHXRMG-UHFFFAOYSA-N 185.173 2.313 0 40 AEAB O=C(O)Cc1coc2cc(F)ccc12 20217980 AWFWMTZSPQQBKT-UHFFFAOYSA-N 194.161 2.199 0 40 AEAB in-vitro C[C@@]1(c2ccccc2)CCC=[N+]1[O-] 22063578 NIVZQJGDYSKCLT-NSHDSACASA-N 175.231 2.277 0 40 AEAB in-vitro Cc1cc(Br)c(C=O)o1 32297393 JMTQAKDHMKGIIU-UHFFFAOYSA-N 189.008 2.163 0 40 AEAB CN1CCC(c2cccc(N)c2)CC1 33487476 BZPUKNPOZJNJLZ-UHFFFAOYSA-N 190.290 2.078 0 40 AEAB C[C@H]1CCc2ccccc2[C@H]1N 34277067 UOTBRMOSRTZZGB-KWQFWETISA-N 161.248 2.269 0 40 AEAB in-vitro CN[C@H](c1ccc(F)cc1)C1CC1 35463826 KJUWJZWCBWUZKN-NSHDSACASA-N 179.238 2.496 0 40 AEAB in-vitro Cc1ccccc1[C@H](N)c1ccccn1 37466346 YASIJBZPJZUSNT-ZDUSSCGKSA-N 198.269 2.438 0 40 AEAB Cc1cccc(NC2CCNCC2)c1 38040463 JGBUGLFDHDBOOV-UHFFFAOYSA-N 190.290 2.159 0 40 AEAB in-vitro C=Cc1cnc(OC)c(C)c1 72221950 WQFDMOCBHKIAJZ-UHFFFAOYSA-N 149.193 2.042 0 40 AEAB NC1(c2ccc(Cl)nc2)CCC1 75086075 MTUNMENRAFETMO-UHFFFAOYSA-N 182.654 2.073 0 40 AEAB COC(=O)c1oc2c(c1C)CCCC2 85399143 FQFDAHAXJAIEQR-UHFFFAOYSA-N 194.230 2.253 0 40 AEAB C[C@H]1CC([C@H](F)C(=O)O)C[C@H](C)C1 88157570 INDOWNYHOSMNLF-BHNWBGBOSA-N 188.242 2.481 0 40 AEAB O[C@@H]1CCCNc2ccc(F)cc21 95347974 JEOGIQMESBBOQT-SNVBAGLBSA-N 181.210 2.065 0 40 AEAB in-vitro Cn1ccc2ccc(Cl)nc21 95937036 XIPBLKOJUBEBEC-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB Cc1ccc2nc(N)sc2c1C 95950028 JUKJXBKYLUUEOV-UHFFFAOYSA-N 178.260 2.495 0 40 AEAB COc1ccsc1-c1cnco1 98210547 FRARDDDFBDFYIK-UHFFFAOYSA-N 181.216 2.412 0 40 AEAB CC(=O)OC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100645081 MICUVFFRQQCBES-XAASYNGXSA-N 194.274 2.232 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1ccccc1 117111686 PLLJUHLZXFKICU-LSJOCFKGSA-N 162.232 2.171 0 40 AEAB CCP(=O)(CC)c1ccccc1N 221311493 IETKSLFOOAIEIX-UHFFFAOYSA-N 197.218 2.297 0 40 AEAB CCN(CC)C(=O)/C=C/c1ccco1 573090 SNAOWLCUPMYHIR-BQYQJAHWSA-N 193.246 2.161 0 40 AEAB c1ccc2sncc2c1 2040900 CSNIZNHTOVFARY-UHFFFAOYSA-N 135.191 2.296 0 40 AEAB Cc1ccc(C)c([C@@H](C)CN)c1 4206564 MXMUUCHDVKEPLH-JTQLQIEISA-N 163.264 2.366 0 40 AEAB CCCCCCN1N=C(C)CC1=O 4836865 OIPPWAMVRPIVHF-UHFFFAOYSA-N 182.267 2.175 0 40 AEAB CN(Cc1ccsc1)C(=O)C1CC1 12977135 KRLDTOOWYCQPDW-UHFFFAOYSA-N 195.287 2.117 0 40 AEAB C[C@H]1C[C@H](C)CC[C@@H]1CO 13765178 DGEPZINOUXMMAS-HRDYMLBCSA-N 142.242 2.051 0 40 AEAB Cc1ccc(F)cc1[C@@H](C)N 21949456 GZYFDYOIBFQLDO-SSDOTTSWSA-N 153.200 2.154 0 40 AEAB CCCCC/C=C\C(=O)O 31302473 CWMPPVPFLSZGCY-SREVYHEPSA-N 142.198 2.208 0 40 AEAB endogenous,in-man C[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1 32975899 NSASXFCSZAZNRE-XVKPBYJWSA-N 193.221 2.420 0 40 AEAB C[C@H](N)C(C)(C)c1ccccc1 37024133 HVPWOEYQHJCIKP-VIFPVBQESA-N 163.264 2.311 0 40 AEAB in-vitro CNC/C=C/c1cccc(F)c1C 70452864 ZELSQWJQEWKZJQ-GQCTYLIASA-N 179.238 2.367 0 40 AEAB CN1CCC[C@@H]1c1cccnc1S 72217046 GRSSQCPLESQWIT-SECBINFHSA-N 194.303 2.137 0 40 AEAB CCN1Cc2ccccc2C[C@H]1C 74450432 OWGMZFPRAARRTA-SNVBAGLBSA-N 175.275 2.453 0 40 AEAB Cc1csnc1Br 95635286 WPCSBZGLVJFKPP-UHFFFAOYSA-N 178.054 2.214 0 40 AEAB in-vitro CO[C@@H](C[C@@H]1CCCCN1)C(C)C 96530047 JQYHDANLOFZVLJ-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB O=Cc1c(Cl)cnc2ncccc12 142163105 CIFRMFRMKZMCOE-UHFFFAOYSA-N 192.605 2.096 0 40 AEAB Oc1ccc2c(c1)OC1(CCCC1)O2 213598743 LSRNDLVWXGANRZ-UHFFFAOYSA-N 192.214 2.434 0 40 AEAB in-vitro CN(C)CCCC(C)(C)Cl 162332 RZJCFMJLGGKXSV-UHFFFAOYSA-N 163.692 2.346 0 40 AEAB CN(C)Cc1cc2ccccc2o1 164339 ICRJVJSYODYAAS-UHFFFAOYSA-N 175.231 2.494 0 40 AEAB Cc1cc(F)cc2ccc(C=O)nc12 1526725 QPHPPNDDQRVDMG-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB CCn1c(=O)oc2ccc(Cl)cc21 1615405 NGNSUTIRTDXXGA-UHFFFAOYSA-N 197.621 2.268 0 40 AEAB O=C(O)/C=C/c1ccnc2ccccc12 1657404 GDCNAOKZXWMIJA-AATRIKPKSA-N 199.209 2.333 0 40 AEAB c1ccc(Cc2ccccn2)nc1 1744502 JVYGSYTXAREMJK-UHFFFAOYSA-N 170.215 2.067 0 40 AEAB CC(C)C(=O)c1ccc2c(c1)OCO2 1996367 DEKHBCCIHCQNFM-UHFFFAOYSA-N 192.214 2.254 0 40 AEAB CCCCNC[C@@H](O)c1ccccc1 1998640 PWMGSTNAUDACQV-GFCCVEGCSA-N 193.290 2.110 0 40 AEAB Cc1cc(N2CCCC2)nc(Cl)n1 5051345 AEDLMXNXPIFFTO-UHFFFAOYSA-N 197.669 2.039 0 40 AEAB C[C@@H]1C[C@H]1C(=O)NCc1cccs1 12884421 OZBMSIXVNJJSCK-VXNVDRBHSA-N 195.287 2.020 0 40 AEAB CC(C)C(=O)CC(=O)c1ccccc1 14592886 PXSUSKMUPNBDSO-UHFFFAOYSA-N 190.242 2.485 0 40 AEAB CC(C)n1cc(C=O)c(C2CC2)n1 20314663 YJACVAPQVSVVGV-UHFFFAOYSA-N 178.235 2.154 0 40 AEAB CC(=O)[C@@H](C)CC(C)C 37947248 YJESALUAHUVISI-ZETCQYMHSA-N 128.215 2.258 0 40 AEAB CC(C)(C)OC(=O)N[C@H]1C=CCC1 38523427 MZELDYOEBRPZKZ-QMMMGPOBSA-N 183.251 2.230 0 40 AEAB NC/C=C/c1ccc(Cl)cc1 39271577 REOOOVCJKPGNHZ-OWOJBTEDSA-N 167.639 2.312 0 40 AEAB CCc1cc([C@H]2CCCCN2)on1 45206767 PMGLEKJGDZUMNE-SECBINFHSA-N 180.251 2.052 0 40 AEAB CC[C@@H](O)c1c[nH]c(=S)cc1C 72223786 CKSFDZPKWZITNC-MRVPVSSYSA-N 183.276 2.496 0 40 AEAB CCO[C@H](C)n1nc(C)cc1C 95951507 PPZONQRCSNUBNX-SECBINFHSA-N 168.240 2.055 0 40 AEAB OCc1cccn1-c1cccc(F)c1 96531499 DUGQNELKYPQBBX-UHFFFAOYSA-N 191.205 2.109 0 40 AEAB O=C(O)c1cc(F)cc2ccoc12 108266456 WSJRATHUSPTLAI-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB CC(C)[Si]C(C)C 195891511 MQUBEBJFHBANKV-UHFFFAOYSA-N 114.264 2.347 0 40 AEAB CC(C)CCN1C[C@@H](O)C[C@@H]1C(C)C 217883554 AUDUTGOQFAPQCB-NWDGAFQWSA-N 199.338 2.124 0 40 AEAB Sc1nc(-c2ccccc2)ns1 409839 NAKQCFRTJSBUPT-UHFFFAOYSA-N 194.284 2.494 0 40 AEAB in-vitro c1ccc(-c2nnc3n2CCCC3)cc1 1390844 YAFWREOXXLJOQZ-UHFFFAOYSA-N 199.257 2.281 0 40 AEAB c1ccc2c(c1)[C@H]1C[C@@H]3N=N[C@H]1[C@H]23 3852258 JKPDPNOIHBPTCM-LMLFDSFASA-N 170.215 2.474 0 40 AEAB CCN(CC)c1ccc(F)cc1N 19868017 BRFXCVDFRAQFEB-UHFFFAOYSA-N 182.242 2.254 0 40 AEAB Oc1ccc(Cc2ccccc2)nc1 34200436 SSMQDOOSQWULCT-UHFFFAOYSA-N 185.226 2.378 0 40 AEAB C[C@@H](CN)c1ccc(F)cc1F 37245814 CYNSQWDKXKQAFJ-LURJTMIESA-N 171.190 2.027 0 40 AEAB in-vitro COc1cccc(NC(C)=O)c1Cl 40435322 OUJOPOONOQCTNV-UHFFFAOYSA-N 199.637 2.307 0 40 AEAB CC[C@@H](O)Cc1ccc(N(C)C)cc1 58002607 JOENEEOGJHFETD-GFCCVEGCSA-N 193.290 2.066 0 40 AEAB CC(C)N1CCNCc2ccccc21 62567533 JLDOHVIQBNBHBP-UHFFFAOYSA-N 190.290 2.005 0 40 AEAB in-vitro CCOC(=O)c1sc(C)c(N)c1C 72210208 ALHICBHJTNIHFX-UHFFFAOYSA-N 199.275 2.124 0 40 AEAB C[C@@H]1C=CC=CC1 80077067 ZNKKYYNWFKHNHZ-SSDOTTSWSA-N 94.157 2.139 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)C2 100046351 DTGKSKDOIYIVQL-KHQFGBGNSA-N 154.253 2.194 0 40 AEAB in-vitro OCCCc1c(F)cc(F)cc1F 104401507 AVDMHADXJJAUEB-UHFFFAOYSA-N 190.164 2.029 0 40 AEAB COc1ccc([Si](C)(C)C)cc1 169864431 XYZOPPYWEMJIAD-UHFFFAOYSA-N 180.323 2.240 0 40 AEAB CC(C)C[C@]1(C)OC[C@H](C)O1 1672373 MGSKUXCHQQINQP-DTWKUNHWSA-N 158.241 2.184 0 40 AEAB CC[n+]1ccc(-c2ccccc2)o1 1703420 JCJODSMQBXMELN-UHFFFAOYSA-N 174.223 2.254 0 40 AEAB C[C@@H]1OC([C@H]2CC=CCC2)O[C@H]1C 4706090 WTZJNXPUBNNYCU-GUBZILKMSA-N 182.263 2.493 0 40 AEAB CN[C@@H]1CCCc2cc(OC)ccc21 19274705 YQEXNIMCMNITTJ-GFCCVEGCSA-N 191.274 2.292 0 40 AEAB in-vitro CC(C)N(C)c1ccc(C(=O)O)cc1 20079989 RQVMZADDCWUOBG-UHFFFAOYSA-N 193.246 2.229 0 40 AEAB in-vitro CC[C@@H](C)CNC[C@@H]1CCCN1CC 20091982 YDGZVZMIRHOJPM-NEPJUHHUSA-N 198.354 2.106 0 40 AEAB c1cncc(CNc2nccs2)c1 21788024 NMCYLJATIMISHA-UHFFFAOYSA-N 191.259 2.150 0 40 AEAB Oc1ccc(CCOCC2CC2)cc1 22055312 WNEQFDSWDCYKOE-UHFFFAOYSA-N 192.258 2.361 0 40 AEAB in-vitro NCCn1ccc2c(Cl)cccc21 32500120 VRXMBSSOAFZXHS-UHFFFAOYSA-N 194.665 2.253 0 40 AEAB CCC(C)(C)NC(=O)c1cccnc1 32666437 SCYRPAKNWCHPAW-UHFFFAOYSA-N 192.262 2.000 0 40 AEAB C[C@H]1[C@@H](O)C[C@@H]2C[C@H]1C2(C)C 38265459 REPVLJRCJUVQFA-XAVMHZPKSA-N 154.253 2.049 0 40 AEAB Nc1cncc(-c2cccc(F)c2)c1 41204077 WYOPIWDOHILQSM-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CCOc1ccccc1[C@@H]1C[C@H]1CN 41205273 RQEZVKHCDXBQPK-GXSJLCMTSA-N 191.274 2.148 0 40 AEAB Fc1cccc(Cn2ccnc2)c1 41391477 CJNXVRZKOSWWND-UHFFFAOYSA-N 176.194 2.071 0 40 AEAB in-vivo CC[C@@H]1CCCC[C@H]1NC 42297103 JXVOCMMENPUMMV-RKDXNWHRSA-N 141.258 2.175 0 40 AEAB in-vitro CCc1ncc(C)c(Cl)n1 72204523 LESNMXQCIYJQNF-UHFFFAOYSA-N 156.616 2.001 0 40 AEAB COc1cccc(C2([C@H](C)O)CC2)c1 84352663 RKRGLZBSLFOMBP-VIFPVBQESA-N 192.258 2.108 0 40 AEAB CC(C)Oc1ccc(F)nc1 90413524 LSWZEDRDGFXCQJ-UHFFFAOYSA-N 155.172 2.008 0 40 AEAB in-vitro CCOC(=O)c1cc2c([nH]1)[C@H](C)CC2 115011109 DVTBZXYYMJNHGK-SSDOTTSWSA-N 193.246 2.241 0 40 AEAB CSc1nccc(C(F)F)n1 199233817 MMHZZEHBVOUSLR-UHFFFAOYSA-N 176.191 2.136 0 40 AEAB Cc1ccc2c(c1)SCCNC2 224673560 MTUVLKHCMQIULW-UHFFFAOYSA-N 179.288 2.190 0 40 AEAB CCOc1nc(C)nc2ccccc12 345650 IOQWDAOTSONLAC-UHFFFAOYSA-N 188.230 2.337 0 40 AEAB CC(C)OC(=O)/C=C/c1ccco1 492701 ASFDSPFXJFSSEX-AATRIKPKSA-N 180.203 2.244 0 40 AEAB CC(=O)c1sc2ncccc2c1N 22636501 QFDCWBSXZKSRRR-UHFFFAOYSA-N 192.243 2.081 0 40 AEAB C[C@H]1C[C@@H]1C(=O)N(C)C1CCCC1 32901609 GEVXQPZOCJDSQG-WPRPVWTQSA-N 181.279 2.043 0 40 AEAB CC[C@@H](O)Cc1ccc(F)cc1F 50885784 YYEXOBWXMCDDFU-SECBINFHSA-N 186.201 2.278 0 40 AEAB Cc1ccc(C(F)F)cn1 77012142 GFNFAAMQMYMPDJ-UHFFFAOYSA-N 143.136 2.328 0 40 AEAB F[C@@H]1CN(c2ccccc2)C[C@H]1F 83317128 IUULWKLJIFKRQM-NXEZZACHSA-N 183.201 2.183 0 40 AEAB CCCCOC(C)=S 91368784 APKWSIDBPAILFX-UHFFFAOYSA-N 132.228 2.150 0 40 AEAB CCCOc1cc(C(=O)O)ccc1F 95732468 DIIVQGZKRBVHKX-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB CC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2 105219798 QPPGEPODNBLBTG-IVZWLZJFSA-N 150.221 2.178 0 40 AEAB COc1cc(Cl)cc([C@H](C)O)c1 213263899 FBALJIWMAUIXGI-LURJTMIESA-N 186.638 2.402 0 40 AEAB CCNC(=O)c1cc(C)c(C)cc1C 220089663 LHDYWFNRGKMQLX-UHFFFAOYSA-N 191.274 2.362 0 40 AEAB CCCCN1CCN[C@@H]2CCCC[C@@H]21 225711373 ITJJXSMXCSWTKU-NEPJUHHUSA-N 196.338 2.003 0 40 AEAB Cc1cc([C@@H](N)C2CC2)cnc1C 242614824 PITIQOAIQBUMHB-NSHDSACASA-N 176.263 2.108 0 40 AEAB C[C@H]1CCO[C@H](c2ccc(O)cc2)O1 1679893 RPFVSEYEVXVMEL-KWQFWETISA-N 194.230 2.216 0 40 AEAB O[C@H]1CC[C@H]2CCCC[C@@H]2C1 8602617 UPMAOXLCTXPPAG-BBBLOLIVSA-N 154.253 2.338 0 40 AEAB Fc1cc(F)c2c(c1)CCCN2 20283563 QNKGSMNSRVNYLJ-UHFFFAOYSA-N 169.174 2.323 0 40 AEAB Cc1c(F)cccc1/C=C/C(=O)O 38529785 NZDLRLIWXWVPES-AATRIKPKSA-N 180.178 2.232 0 40 AEAB in-vitro O=C(O)[C@@H](F)c1cccc(Cl)c1 39252631 FPMGQESXBDVAGY-ZETCQYMHSA-N 188.585 2.435 0 40 AEAB CCOc1ccc([C@H](C)O)c(C)c1 39321417 NWORMEUYNASXLT-VIFPVBQESA-N 180.247 2.447 0 40 AEAB N[C@@H](c1ccccn1)c1cccs1 58130699 UNWCCCQRNJNHAJ-JTQLQIEISA-N 190.271 2.191 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1ccccc1 62713813 PLLJUHLZXFKICU-DVVUODLYSA-N 162.232 2.171 0 40 AEAB CC1[C@@H]2CCCC[C@H]12 71785509 QLMJKZVSIFCPGU-IEESLHIDSA-N 110.200 2.443 0 40 AEAB CCOc1ccc([C@H](N)CC)c(C)n1 72224180 FQJPHNSNQSNKOA-SNVBAGLBSA-N 194.278 2.199 0 40 AEAB NC1(Cc2cccc(F)c2)CCC1 83571150 RUSRQKMEPNLRPJ-UHFFFAOYSA-N 179.238 2.250 0 40 AEAB in-vitro c1ccc(-c2ccc[nH]2)nc1 100040592 NGGDTWNURWLVMC-UHFFFAOYSA-N 144.177 2.077 0 40 AEAB c1ccc2c(c1)NC1(CCOCC1)N2 238099145 KSQYDMDMXBGQNS-UHFFFAOYSA-N 190.246 2.031 0 40 AEAB NC12CCCC(F)(CC1)CC2 329780357 LNFLSBARHUBNEF-UHFFFAOYSA-N 157.232 2.150 0 40 AEAB Cc1ncnc(NC2CCCC2)c1C 881738037 JOORAHHKGLZVAL-UHFFFAOYSA-N 191.278 2.448 0 40 AEAB CCc1ccc(C[C@](C)(O)CC)nc1 1691545 ZWGDBESDHFSEEL-GFCCVEGCSA-N 193.290 2.348 0 40 AEAB CCOc1ccc(C)cc1 1693363 WSWPHHNIHLTAHB-UHFFFAOYSA-N 136.194 2.394 0 40 AEAB CCCC(=O)Oc1ccc(OC)cc1 2019096 NMHGWSBHBWGJNC-UHFFFAOYSA-N 194.230 2.401 0 40 AEAB N=C(N)c1cc2ccccc2s1 2047300 JZWDLUGQTRKBNA-UHFFFAOYSA-N 176.244 2.185 0 40 AEAB in-vivo C[C@H](N)COc1ccc(Cl)cc1 4511152 ABUVVMITUVCSDX-ZETCQYMHSA-N 185.654 2.066 0 40 AEAB in-vitro CC[C@H](CN)c1ccc(F)cc1 19726094 CINNAYZGZASLFB-MRVPVSSYSA-N 167.227 2.278 0 40 AEAB CCCN1CCc2ccc(N)cc21 19779392 BULYVFQTLBFWFO-UHFFFAOYSA-N 176.263 2.041 0 40 AEAB CC(=O)N[C@@H]1CCCc2ccccc21 20450444 DZKCMVGYTDZOLO-GFCCVEGCSA-N 189.258 2.200 0 40 AEAB CCOc1cccc(C[C@@H](C)O)c1 32134613 IEYIIIRTSUJKCK-SECBINFHSA-N 180.247 2.009 0 40 AEAB CC[C@@](C)(O)c1ccccc1OC 37415697 JPSXUYQJZXPLMQ-LLVKDONJSA-N 180.247 2.313 0 40 AEAB Nc1ccc(-c2ccsc2)nc1 44121462 NRLMXHXHQAOHAD-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB O=Cc1ccn(CC2CCCCC2)n1 72219981 FCBKLMZCYRCNQT-UHFFFAOYSA-N 192.262 2.276 0 40 AEAB Cc1ccc(C)c2sc(=O)[nH]c12 73638496 YRWGGTBQFNGLGD-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB C1CCC2(C1)CCCNCC2 78508026 XAJANCPFKPMWGA-UHFFFAOYSA-N 153.269 2.320 0 40 AEAB C1CCCC2(CC1)CCCN2 83268482 IQTFEQLZLXDWTI-UHFFFAOYSA-N 153.269 2.463 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1COc1cccc(N)c1 85391671 FGKSZIXQCKFVBB-RKDXNWHRSA-N 177.247 2.304 0 40 AEAB COc1cc(OCC2CC2)ccc1O 228975008 GJLXSZGBDYXPLB-UHFFFAOYSA-N 194.230 2.190 0 40 AEAB CC(=O)N[C@@H](C)CCc1ccccc1 163996 KQSKZCWLCIETEF-JTQLQIEISA-N 191.274 2.144 0 40 AEAB CCOC(=O)c1c(C)[nH]c(C)c1C 226098 WAPMICOPEJCJAD-UHFFFAOYSA-N 181.235 2.117 0 40 AEAB CC(=O)C1CCC(C)CC1 1597975 HTAYNGUDHFAFFQ-UHFFFAOYSA-N 140.226 2.402 0 40 AEAB in-vitro CC(C)(C)C1CC(C(=O)O)C1 1845021 RWZPVFOKYIJACO-UHFFFAOYSA-N 156.225 2.143 0 40 AEAB in-vitro C[C@@H]1Oc2c(C(=O)O)cccc2[C@H]1C 4100641 NDHRSRDLHFRGSK-BQBZGAKWSA-N 192.214 2.269 0 40 AEAB in-vitro O[C@@H]1CCCc2nc(Cl)ccc21 11919787 GSFRRRRSKPUSHE-MRVPVSSYSA-N 183.638 2.105 0 40 AEAB in-vitro FC(F)(F)c1nc2ncccc2o1 21981627 MJILPMZYOJELAX-UHFFFAOYSA-N 188.108 2.242 0 40 AEAB CC(=O)c1noc2ccccc12 39270760 CWYBQMWNAJFPNS-UHFFFAOYSA-N 161.160 2.030 0 40 AEAB Cc1ccc(C)c2[nH]cnc12 39386667 UYWXGJXLVYLKDI-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB Cc1cc2cn[nH]c2cc1C 43220597 RTTXIIOJRNKQID-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB in-vitro CCOC(=O)NCCc1ccsc1 49343485 MIEHFXQVNNFUBW-UHFFFAOYSA-N 199.275 2.037 0 40 AEAB CC(C)Oc1c(O)cccc1F 95710564 VWBAAXKAGYZING-UHFFFAOYSA-N 170.183 2.319 0 40 AEAB Cc1ccc(C(=O)N(C)C)c(Cl)c1 144884311 UVRJMVLCFYJHBX-UHFFFAOYSA-N 197.665 2.350 0 40 AEAB CC(C)[C@@H](C)CC(C)(C)N 225947204 KIMDILAHTSEKKF-QMMMGPOBSA-N 143.274 2.406 0 40 AEAB CC[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825856 IWJVUZPUZFFRDB-GZMMTYOYSA-N 178.279 2.342 0 40 AEAB Cc1nsc(N(C)CC2CCC2)n1 307080415 SBVGYBVGXQABLC-UHFFFAOYSA-N 197.307 2.083 0 40 AEAB O[C@H]1CCCC[C@@H]1OCC1CCC1 719731022 QMAIXJKUSAGTNM-QWRGUYRKSA-N 184.279 2.107 0 40 AEAB NC[C@H]1CCC[C@@H](OC(F)(F)F)C1 953075480 JQJPUXVNCARTEE-NKWVEPMBSA-N 197.200 2.040 0 40 AEAB C[C@@H]1CCCCN1C(=O)c1ccco1 1458155 FANPIOGJQDUPLC-SECBINFHSA-N 193.246 2.294 0 40 AEAB C[C@H]1CC=C(N2CCOCC2)CC1 5328744 FBHLCIJCPITMOA-JTQLQIEISA-N 181.279 2.023 0 40 AEAB O[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1O 5368672 YHGWPWYUVDZVEX-BKUVIOGVSA-N 198.306 2.089 0 40 AEAB CC[C@H](CC(C)C)C(=O)O 5925554 XTCNGAJYWUIFFB-SSDOTTSWSA-N 144.214 2.143 0 40 AEAB in-vitro C[C@H]1CC(C)(C)NC(=S)S1 6504722 KHBARPADEJDEFK-YFKPBYRVSA-N 175.322 2.165 0 40 AEAB COc1cccc([C@H]2C[C@H]2[C@@H](C)N)c1 20392292 XCWKUMHYYMEJEJ-JFUSQASVSA-N 191.274 2.146 0 40 AEAB CC1(C)CCC(C(=O)O)CC1 34189668 KFFJRQIEECCAQS-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB in-vitro Nc1ccc(F)c(-n2cccc2)c1 37483999 CMCIOSJEJUJJDQ-UHFFFAOYSA-N 176.194 2.199 0 40 AEAB in-vitro CCCC(=O)[C@@H]1CCCCC1=O 37634051 XETGXVFFSABOGK-QMMMGPOBSA-N 168.236 2.115 0 40 AEAB CC(C)Oc1ccccc1CCO 44380453 ICSGTKCQDRPWBD-UHFFFAOYSA-N 180.247 2.009 0 40 AEAB CCCCC[C@H](C)N1CCCNCC1 44390168 UMKXRRIJCOIRRH-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CCCNCc1cc(C)n(C)c1C 52789481 JTFVJSDQYZAARN-UHFFFAOYSA-N 180.295 2.142 0 40 AEAB C[C@H](O)Cc1ccc(Cl)s1 53784395 CAIQWSAXTHHQQY-YFKPBYRVSA-N 176.668 2.325 0 40 AEAB in-vitro CC(=O)c1cnn(C2CCCC2)c1 54716062 RCUISZZKUWQPJX-UHFFFAOYSA-N 178.235 2.201 0 40 AEAB in-vitro CCN(C(=O)C1CCCC1)C1CC1 58406384 HJOWQSXRTKNVDG-UHFFFAOYSA-N 181.279 2.188 0 40 AEAB CC[C@@H](COC)NCc1ccc(C)o1 70624385 ILMZKQJLBVDHBU-JTQLQIEISA-N 197.278 2.103 0 40 AEAB CCO[C@@H]1CC(=O)C1(CC)CC 72266683 NEEWANCNGWBSNC-SECBINFHSA-N 170.252 2.171 0 40 AEAB in-vitro Cc1ccc(-c2ncc[nH]2)s1 78578957 YQIDILRCKLVWIX-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB CC(=O)CC(=O)c1ccc(F)cc1F 100238362 RJMFODAPVGCRSX-UHFFFAOYSA-N 198.168 2.127 0 40 AEAB CC[C@@H](C)[C@H]1CCCO1 1104482 WQQZSOKQKGZWEV-HTQZYQBOSA-N 128.215 2.212 0 40 AEAB CC(=O)[C@@H]1CCCCCCC1=O 1726109 KZODDYFBBIHFMU-VIFPVBQESA-N 168.236 2.115 0 40 AEAB CCCCCSc1nccc(=O)[nH]1 1770552 NMGGZXMGGSESHM-UHFFFAOYSA-N 198.291 2.052 0 40 AEAB CCCCNC(=O)/C=C/c1ccco1 5465691 IWBKPQVFHAYRMA-VOTSOKGWSA-N 193.246 2.209 0 40 AEAB C[C@H]1CCC[C@]2(CCCO2)O1 14591114 XNNASGSBOJGKAZ-DTWKUNHWSA-N 156.225 2.082 0 40 AEAB Clc1ccccc1CC1CNC1 22159831 IJGDFXWDQVGNID-UHFFFAOYSA-N 181.666 2.102 0 40 AEAB in-vitro Cc1nc2c(s1)NCCCC2 34179564 SVIMKDGJMCRXGR-UHFFFAOYSA-N 168.265 2.200 0 40 AEAB C/C=C/NC(=O)OCc1ccccc1 34638731 QVMNEPDAKLAFOH-KRXBUXKQSA-N 191.230 2.446 0 40 AEAB O=C(Nc1cccc(F)c1)NC1CC1 35585871 UOKLRONPEXZSOP-UHFFFAOYSA-N 194.209 2.110 0 40 AEAB C=CC(=O)NCc1ccccc1Cl 36334214 FSSWCCVGVUIENN-UHFFFAOYSA-N 195.649 2.142 0 40 AEAB CCc1ccc([C@@H](CC)NN)cc1 37224363 UXFXFLIHEYIWKY-LLVKDONJSA-N 178.279 2.163 0 40 AEAB COc1ccccc1C[C@H](N)C(C)C 38129564 YCSNFYGHNPNIFT-NSHDSACASA-N 193.290 2.221 0 40 AEAB in-vitro c1ccc2c(c1)CCN1CCC[C@H]21 38324959 UFFWABKYFLFHDG-GFCCVEGCSA-N 173.259 2.380 0 40 AEAB Cc1cc(N)c2nc(C)ccc2c1 39427498 WJDYSEMZMLKNLR-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB Nc1ccc(-c2ccc(F)cc2)nc1 41204083 BDXIJRSPGKXTBB-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CC(C)(OC1CCCCC1)C(=O)O 41920881 OKFRDMBIDGPCCX-UHFFFAOYSA-N 186.251 2.199 0 40 AEAB O=Cc1cnc(CC(F)(F)F)s1 42413458 OZWZNHZZNKPMJO-UHFFFAOYSA-N 195.165 2.060 0 40 AEAB in-vitro NCc1cccc(C2CC2)c1 52886441 KKROKOWBIBXNKW-UHFFFAOYSA-N 147.221 2.023 0 40 AEAB in-vitro O[C@@H]1CCC[C@@H]1c1ccc(F)cc1 53751769 HLSQYAFIFDWGKY-GHMZBOCLSA-N 180.222 2.454 0 40 AEAB C=CC(=O)N[C@@H]1CC[C@H](C)C[C@H]1C 69675956 VYNBJLHRPUBNPL-IVZWLZJFSA-N 181.279 2.113 0 40 AEAB O[C@@H](c1ccco1)C1CCC1 72209787 MNVOAVGACMCLON-SECBINFHSA-N 152.193 2.113 0 40 AEAB CC(C)CCc1ccc(C=O)n1C 75425614 NENKCOVGWPKTRV-UHFFFAOYSA-N 179.263 2.426 0 40 AEAB CCCC/C=C\COC(C)=O 85477464 AWCPMVVOGVEPRC-SREVYHEPSA-N 156.225 2.296 0 40 AEAB O=C(O)[C@H]1CC[C@@H](C(F)(F)F)C1 107459969 NYAYYEZWRSHEMJ-CRCLSJGQSA-N 182.141 2.050 0 40 AEAB in-vitro C[C@@H](O)c1ccc(C2CC2)o1 242425517 BMSOMWUKJCGUQS-ZCFIWIBFSA-N 152.193 2.210 0 40 AEAB c1ccc(OCc2cncs2)nc1 585654358 HFCFLHOIMLMIIB-UHFFFAOYSA-N 192.243 2.117 0 40 AEAB CCCC(=O)NCc1ccc(C)cc1 362329 UWHCUSVTMBVVPC-UHFFFAOYSA-N 191.274 2.411 0 40 AEAB CCC(=O)OC(CC)CC 1718569 VQSLYBNAHOGNCE-UHFFFAOYSA-N 144.214 2.128 0 40 AEAB CS[C@]1(C)C(=O)Nc2ccccc21 2041563 CUQLQSYPHYDANL-JTQLQIEISA-N 193.271 2.217 0 40 AEAB O=C(O)CCCCC(F)(F)F 2581446 JJLBUHXIKHYZIX-UHFFFAOYSA-N 170.130 2.194 0 40 AEAB CCCCCC(=O)CC(C)=O 4353766 KFBXUKHERGLHLG-UHFFFAOYSA-N 156.225 2.115 0 40 AEAB endogenous,in-man O=C(O)c1cc(C2CCCCC2)[nH]n1 6088005 UZBZBNDRCGYRRL-UHFFFAOYSA-N 194.234 2.156 0 40 AEAB in-vitro CC[C@@H](N)c1ccc2c(c1)C[C@@H](C)O2 11729954 ZZHKIYFEXZSVMA-LDYMZIIASA-N 191.274 2.420 0 40 AEAB Nc1ccn(-c2ccc(Cl)cc2)n1 12357308 SHCVEWFQFUKSDP-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro Cc1sc(C(=O)O)c(C)c1C 14822837 ZHSGKMPXEWBKBM-UHFFFAOYSA-N 170.233 2.372 0 40 AEAB biogenic,in-vitro Cc1ccc([C@@H](C)OCCN)cc1 19676023 PJQSHSPESGJRQS-SNVBAGLBSA-N 179.263 2.031 0 40 AEAB CCc1cc(C(=O)OC)cc(Cl)n1 34781565 ZOCNHYUPUKEJKG-UHFFFAOYSA-N 199.637 2.084 0 40 AEAB O=C(O)CCCC1CCCC1 34850007 YIDKMWJJCIUSPI-UHFFFAOYSA-N 156.225 2.432 0 40 AEAB in-vitro CCC[C@H](O)c1ccc2c(c1)OCO2 36156917 JDNZZHLJFNDNMX-VIFPVBQESA-N 194.230 2.249 0 40 AEAB Cc1ccccc1[C@@H]1C[C@H]1CN 41167672 NIZRNCXPTRPDNO-GXSJLCMTSA-N 161.248 2.057 0 40 AEAB CCn1c(C)cc2c1CCC[C@@H]2N 41726136 HVTJBSNOUAPBEL-JTQLQIEISA-N 178.279 2.153 0 40 AEAB in-vitro CC(C)CCC[C@@H]1CCNC1 42784183 TWDWKTIDBBLOGB-SNVBAGLBSA-N 155.285 2.422 0 40 AEAB C1C[C@H]2C[C@@H]3N=N[C@H]2C[C@H]13 44143880 HUJSXICBJBUABX-XAMCCFCMSA-N 136.198 2.009 0 40 AEAB Cc1ccc(-c2n[nH]c(N)c2F)cc1 63110816 ISSAHIMPNLZKGI-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB O=c1[nH]c2ccc(Cl)cc2cc1F 71255603 XVXGOCHABDMVBP-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB Cc1csc2cc(C(=O)O)[nH]c12 74302484 CNIVWXIXRNMAHJ-UHFFFAOYSA-N 181.216 2.236 0 40 AEAB Cc1cc(=O)oc2cc(F)ccc12 75882666 GEDBPJPKDYKFEM-UHFFFAOYSA-N 178.162 2.241 0 40 AEAB CCO[C@@H]1CCCC[C@H]1CC(=O)O 82392217 QJTYPXVNGXVXRA-DTWKUNHWSA-N 186.251 2.056 0 40 AEAB NCc1ccc(C(F)(F)F)s1 82873214 URCNBRUCDNJABW-UHFFFAOYSA-N 181.182 2.226 0 40 AEAB CC1(C)CCC[C@H]1CC(=O)O 83823063 IAXZESAIRXYMDM-ZETCQYMHSA-N 156.225 2.287 0 40 AEAB CCC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1C2 104365128 SUZLEUJZPDELFR-GUBZILKMSA-N 180.247 2.152 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 105131968 BJLRAKFWOUAROE-WTPMCQDGSA-N 192.258 2.150 0 40 AEAB CCCCN1C[C@@H](O)C[C@@H]1CCC 199206868 WFBXWANWMQNCIC-QWRGUYRKSA-N 185.311 2.022 0 40 AEAB C=Cc1c(F)c(F)nc(F)c1F 231519682 QTCIFJPPRCPBAB-UHFFFAOYSA-N 177.100 2.281 0 40 AEAB Fc1cc(Cl)cc2ccnn12 238594118 AOFSGMTZZQRVKU-UHFFFAOYSA-N 170.574 2.127 0 40 AEAB COC(=O)[C@@H](n1cccc1)C(C)(C)C 1393006 MZNZQYIWCYSXPB-SECBINFHSA-N 195.262 2.248 0 40 AEAB CCO[C@@H](C)Oc1ccccc1 1649303 WDAPDTRODNUPPB-SECBINFHSA-N 166.220 2.448 0 40 AEAB CCCC[C@@H](O)C(F)(F)Cl 1675538 BGPCSYJHVZXSTP-RXMQYKEDSA-N 172.602 2.369 0 40 AEAB C[C@@H]1CC=CC[C@H]1C1OCCCO1 4536127 YCJBPOJOZQPIRP-NXEZZACHSA-N 182.263 2.352 0 40 AEAB CN(N=O)c1ccc(N=O)cc1 5699151 FMGUJLASXUBMOP-UHFFFAOYSA-N 165.152 2.202 0 40 AEAB in-vitro CCOc1ccc2c(c1)CCN[C@H]2C 6411333 BKAIMJONPIPVJG-VIFPVBQESA-N 191.274 2.292 0 40 AEAB Cc1ccc([C@H](O)C(F)(F)F)o1 12505293 LSWBOGKYWKNEBE-LURJTMIESA-N 180.125 2.184 0 40 AEAB in-vitro CC(C)OC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 16575498 BNXQSAVKKDIKRX-UTLUCORTSA-N 180.247 2.150 0 40 AEAB C[C@H](N)[C@H]1C[C@@H]1c1cccc(F)c1 20594613 DBBABYOHPNDKJL-WHGOUJPWSA-N 179.238 2.276 0 40 AEAB CCCCNc1ccncc1 21521095 ZKROIIKNWZGVTE-UHFFFAOYSA-N 150.225 2.294 0 40 AEAB in-vitro CCCCNC[C@H]1CCCN1C(C)C 22073447 VEWMNYXUKIDWSO-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB CCCCCCC(=O)CCC(=O)O 32191629 SPUWOYCLMKSXKU-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@@H]1C 33019225 AZCYUPIGLXDENL-HBNTYKKESA-N 195.306 2.434 0 40 AEAB C[C@@H]1N[C@H](C)c2ccccc21 34305146 VNGGVSXGSNMCBG-OCAPTIKFSA-N 147.221 2.412 0 40 AEAB in-vitro Cc1c(Cl)c(C(F)(F)F)nn1C 34362461 NKLHNTJNPXVXAV-UHFFFAOYSA-N 198.575 2.401 0 40 AEAB CC(=O)c1ccc(OCF)cc1 39072375 QVLQHPQUWIFSLE-UHFFFAOYSA-N 168.167 2.195 0 40 AEAB COC(=O)c1cccc2nscc12 39192173 VMULCVZBDCKVFW-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB C[C@H](CCc1ccccc1F)C(=O)O 41207256 PPQFXDWCDQTRGF-MRVPVSSYSA-N 196.221 2.479 0 40 AEAB in-vitro O=C(O)[C@]12CCCC[C@H](CCC1)C2=O 45027873 KBCVEEISAMARTH-LDYMZIIASA-N 196.246 2.001 0 40 AEAB Cc1ccc2[nH]c(=O)sc2c1C 45237224 OTLGEWGTPFUDCJ-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB Cc1ccc(SC[C@H](C)N)cc1 58824672 YVFGOTMVMFCNNB-VIFPVBQESA-N 181.304 2.434 0 40 AEAB in-vitro CCC[C@@H]1NCCC[C@@H]1C 58836630 YWONHAVCGANMBH-IUCAKERBSA-N 141.258 2.175 0 40 AEAB in-vitro C[C@](F)(Cl)C(F)(F)F 72265593 SMCNZLDHTZESTK-UWTATZPHSA-N 150.502 2.473 0 40 AEAB Cc1c(C(=O)O)cc(C(C)(C)C)n1C 75122336 GPZSRGWFICPQPM-UHFFFAOYSA-N 195.262 2.329 0 40 AEAB CC(C)[C@H](N)c1cccc(C(=O)O)c1 75854116 VMNWHFNLCWAJAY-JTQLQIEISA-N 193.246 2.041 0 40 AEAB O=Cc1[nH]c2ccncc2c1Cl 82396250 KTPRFUOPPQKYNE-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CC(=O)c1cc(O)c(C)cc1C 238136743 XRIBYFOVMSSZLH-UHFFFAOYSA-N 164.204 2.212 0 40 AEAB Cc1nnc(C)c2c(C)n(C)c(C)c12 85803 VGSSIEKJSPDOQS-UHFFFAOYSA-N 189.262 2.202 0 40 AEAB Cc1ccnc(NCc2ccccn2)c1 1585270 ITGWHHMDIMACAS-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB c1ccc(-c2nnc3ccccn23)cc1 1695122 BKMNRMWBERCAFW-UHFFFAOYSA-N 195.225 2.396 0 40 AEAB CN[C@@H](C)c1cc2ccccc2[nH]1 2387184 KLFJXADECANLNB-QMMMGPOBSA-N 174.247 2.448 0 40 AEAB in-vitro COCc1ccc(C(C)=O)cc1 5438798 WKGOPZYVTPKHLN-UHFFFAOYSA-N 164.204 2.036 0 40 AEAB C[C@H]1CC[C@H](CCO)C1(C)C 6037622 RKGJMEVXZSTOHA-DTWKUNHWSA-N 156.269 2.441 0 40 AEAB Cc1ccc([C@@H](CN)OC(C)C)cc1 42907035 NNYQTXQJLXSFRC-GFCCVEGCSA-N 193.290 2.420 0 40 AEAB C[C@]1(c2cccs2)C[C@@H]1C(=O)O 49805766 QTSKEHPHNRHLLL-MUWHJKNJSA-N 182.244 2.110 0 40 AEAB CC(C)[C@@H]1CCc2nc(N)sc2C1 54554426 YEWYUIHXSURGCG-SSDOTTSWSA-N 196.319 2.486 0 40 AEAB CCc1ccccc1[C@H]1C[C@@H]1CN 54587257 UYJGDQISOUWTRU-PWSUYJOCSA-N 175.275 2.311 0 40 AEAB Nc1ccc(Cl)nc1C(F)(F)F 71864277 ULXYUOTTYMRQIB-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB Cc1cc(C)cc([C@H]2COC(=O)N2)c1 83965566 AQJSDWTVETXNQT-SNVBAGLBSA-N 191.230 2.084 0 40 AEAB COC(=O)c1cc(Cl)c(Cl)o1 85395571 BXNACPWZFPSLPB-UHFFFAOYSA-N 195.001 2.373 0 40 AEAB in-vitro N[C@@H]1CCc2c(Cl)cc(F)cc21 95786050 NCUSFGVNQSDSHF-SECBINFHSA-N 185.629 2.425 0 40 AEAB O=C1O[C@@H]2C=C[C@]34CCCC[C@]3(C2)[C@H]14 101037421 CXNXNXXGGPRISM-LSKIRQOJSA-N 190.242 2.048 0 40 AEAB O=C(c1cccs1)N1CC=CCC1 163154096 SWEKSIWFAFSUFB-UHFFFAOYSA-N 193.271 2.150 0 40 AEAB CC(C)COCC1(CN)CC(C)C1 252494921 OIDFKZGSLOJYCN-UHFFFAOYSA-N 185.311 2.034 0 40 AEAB CCCCCNc1c(C)cnn1C 256054074 UVXGIBHQXAYQLC-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB Cc1csc(-n2nc(C)cc2C)n1 1414032 JEFRVCKLXOOWNK-UHFFFAOYSA-N 193.275 2.254 0 40 AEAB CC[C@H](C)COC(=O)C(C)C 1684868 DUAXUBMIVRZGCO-QMMMGPOBSA-N 158.241 2.232 0 40 AEAB CCCCO[C@H](C)CC(C)(C)O 2250343 BUWVHGLDWMJNFI-SECBINFHSA-N 174.284 2.353 0 40 AEAB CC1CCC2(CC1)NCCS2 3625761 OWSMXZFIYFMBQY-UHFFFAOYSA-N 171.309 2.229 0 40 AEAB CCCNC(=O)c1ccccc1C 4151045 GYZQPZPWICRXQY-UHFFFAOYSA-N 177.247 2.135 0 40 AEAB O=C(O)/C(F)=C\c1ccccc1 4946102 QONCEXMULRJPPY-SOFGYWHQSA-N 166.151 2.082 0 40 AEAB CN1CCC(Nc2ccccc2)CC1 5318437 GXJSWUKLJQHQFZ-UHFFFAOYSA-N 190.290 2.193 0 40 AEAB in-vitro NCc1ccc(-c2cccnc2)cc1 8699699 FUHDBJVMRRGFTR-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB CCc1ccc(C(=S)N(C)C)cc1 9188233 SBKQIXGQJKNJCE-UHFFFAOYSA-N 193.315 2.486 0 40 AEAB Cc1ccc2nc(N)ccc2c1 13584275 RQQLHRZJJNJFJR-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB O=Cc1cnc(-c2ccncc2)s1 20441892 NJPWEWURYDJIOJ-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro Cc1scc(C=O)c1C 34275563 QZBILYRKOIDVSF-UHFFFAOYSA-N 140.207 2.177 0 40 AEAB in-vitro C[C@@H](CCc1cccs1)C(=O)O 41202674 SJRACSCHXITQPW-ZETCQYMHSA-N 184.260 2.401 0 40 AEAB CC1(C)COCN1Cc1ccccc1 72115240 GIAUKFLGZUSDPQ-UHFFFAOYSA-N 191.274 2.255 0 40 AEAB CCCNC(=O)N(C)c1ccccc1 74921519 NGOIMSHGDCPKRL-UHFFFAOYSA-N 192.262 2.242 0 40 AEAB C[C@@H](F)COc1ccccc1 81971509 YXSPLDZGKWOKEG-MRVPVSSYSA-N 154.184 2.423 0 40 AEAB Cc1ccc(N)c(N2CCCC2)c1 83825178 ZTRAKKWGHXUVTP-UHFFFAOYSA-N 176.263 2.177 0 40 AEAB Cc1c(F)cc(CN)cc1OC(C)C 95095532 SZEHDFXQOVCSNH-UHFFFAOYSA-N 197.253 2.380 0 40 AEAB Cc1sccc1-c1nnc(S)o1 95471950 TVXBBCGHHIZCCD-UHFFFAOYSA-N 198.272 2.395 0 40 AEAB Cc1ccc(CCO)cc1Cl 95728956 AJLORDABVMYLAS-UHFFFAOYSA-N 170.639 2.183 0 40 AEAB O=C1CC=Cc2ccccc21 102237844 RZPFVRFSYMUDJO-UHFFFAOYSA-N 144.173 2.286 0 40 AEAB CCCCN1CCC[C@@H]1CCCNC 218328801 GLNNFNWFEMEDBH-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB Cc1cc(CN)cn1-c1ccccc1 223750932 PPHGNPYZNPJPRI-UHFFFAOYSA-N 186.258 2.244 0 40 AEAB COCc1ccc2c(c1)CCCC2=O 238335181 DVXVQZOBQDXKBU-UHFFFAOYSA-N 190.242 2.352 0 40 AEAB COc1cccc2c1CCCC(=O)C2 401380 JTIWLNBWWLQXCC-UHFFFAOYSA-N 190.242 2.143 0 40 AEAB CC(=O)OCc1ccccc1C 2169060 BKKDUUVBVHYZFA-UHFFFAOYSA-N 164.204 2.058 0 40 AEAB endogenous,in-man CC(=O)[C@@H]1N=NC[C@H]1c1ccccc1 4726241 OYDZUFZRLNOFJY-QWRGUYRKSA-N 188.230 2.194 0 40 AEAB Cc1ccc2c(c1)CCCN2C 5010453 WAZXHRCWXXLJTD-UHFFFAOYSA-N 161.248 2.377 0 40 AEAB Cc1ccc([C@H]2CCCNC2)cc1 14628977 ZZAJVZCDEKJIEC-LBPRGKRZSA-N 175.275 2.462 0 40 AEAB CC(C)CCOCC1CCNCC1 14631387 MJPNEJZVGNYJSA-UHFFFAOYSA-N 185.311 2.049 0 40 AEAB in-vitro CCCCN(CCCC)CCC(=N)N 20485680 IHMALUZEFYIWBP-UHFFFAOYSA-N 199.342 2.215 0 40 AEAB CC[C@@H](O)Cc1ccc(F)cc1 32006509 OOXQNMGUBAWLNM-SNVBAGLBSA-N 168.211 2.139 0 40 AEAB CC[C@@H](C)c1ccc(C(=O)CN)cc1 36156681 RXEZHZRBEMTULJ-SECBINFHSA-N 191.274 2.342 0 40 AEAB Cc1ccc(OC(C)C)c(C(=O)O)c1 36195657 GWSJKYZJQFWGCW-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB CCc1cccc(C)c1CN 44248555 CEZUZVGNRQMAFM-UHFFFAOYSA-N 149.237 2.016 0 40 AEAB C[C@H](O)c1ccc2c(c1)CC(C)(C)O2 51755789 REZXEBJGUXPZMQ-QMMMGPOBSA-N 192.258 2.453 0 40 AEAB in-vitro CC[C@](C)(O)c1ccc(OC)c(F)c1 55261508 PIBKMFLNADEMAV-NSHDSACASA-N 198.237 2.452 0 40 AEAB O[C@@H](c1ccsc1)c1ccco1 68979084 CWVAWXIWGVEOOT-VIFPVBQESA-N 180.228 2.423 0 40 AEAB CSc1ccc(F)cc1CN 71790841 OADLKBJGOHBNGI-UHFFFAOYSA-N 171.240 2.006 0 40 AEAB in-vitro CC1(C)C(=O)[C@H]2CC[C@]1(C)C2 72207269 SUMHFSUOECCUOH-OIBJUYFYSA-N 152.237 2.402 0 40 AEAB Clc1cccnc1C1CCNCC1 74240723 LAFOOCMIGLKZNC-UHFFFAOYSA-N 196.681 2.202 0 40 AEAB CC[C@@H]1[C@@H](C(=O)NC(C)(C)C)[C@@H]1C 85430893 JEACVTHLHUIHCL-VGMNWLOBSA-N 183.295 2.193 0 40 AEAB CCC1(CC)C(=O)[C@@H](C)[C@H]1OC 88613807 FMUQKVHIGUGGFP-VXNVDRBHSA-N 170.252 2.027 0 40 AEAB in-vitro NCCCCc1c[nH]c2ccccc12 2017364 GZQBGZWAALHNBW-UHFFFAOYSA-N 188.274 2.449 0 40 AEAB in-vitro N[C@@H]1CC[C@@H]2CCCC[C@H]2C1 4218861 FFROQSBSJYRALS-LPEHRKFASA-N 153.269 2.304 0 40 AEAB in-vitro CCC1(CC)SC=C(C)NC1=O 4897624 LKNJFVNSJMNAEF-UHFFFAOYSA-N 185.292 2.270 0 40 AEAB O=C([C@@H]1CC=CCC1)N1CCCCC1 5133799 FFHOWNJPAGBREV-LLVKDONJSA-N 193.290 2.355 0 40 AEAB Cc1ccc(Cl)c(C)n1 22113170 SXNDVEZEFRURCE-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB C[C@H](N)COCc1ccccc1Cl 28521554 KAULPWRHNAOVSY-QMMMGPOBSA-N 199.681 2.204 0 40 AEAB CC1(C)[C@@H](O)[C@H]2CC[C@]1(C)C2 34345903 FWLIIRMKQDLQIM-OYNCUSHFSA-N 154.253 2.194 0 40 AEAB CC(C)C[C@@H]1CCCC1=O 38892201 WDCXIPDRLFVWBC-QMMMGPOBSA-N 140.226 2.402 0 40 AEAB CC1(C)C[C@@H](N)c2ccccc21 41167731 FVTHKMZSEWUHSO-SNVBAGLBSA-N 161.248 2.368 0 40 AEAB in-vitro CC(C)CNc1ccnc(Cl)n1 51849333 SRGUAFATGSDDEC-UHFFFAOYSA-N 185.658 2.198 0 40 AEAB Nc1nc(Cl)c(Cl)s1 53944156 FZIYUYBCMZNVRN-UHFFFAOYSA-N 169.036 2.032 0 40 AEAB CC1(c2ccccc2)CC(=O)C1 57218711 NBKYQUHYCYKGAQ-UHFFFAOYSA-N 160.216 2.307 0 40 AEAB in-vitro CCC[C@H]1CCC[C@H]1C(=O)O 75542830 JUMCIIRECKFOCL-JGVFFNPUSA-N 156.225 2.287 0 40 AEAB CCc1cc(C)n(CC)c1C(=O)O 78405374 GAABDPKUNILXKV-UHFFFAOYSA-N 181.235 2.077 0 40 AEAB C[C@H](N)c1c(F)ccc(F)c1F 83592842 GDNMLHDFERVPLN-BYPYZUCNSA-N 175.153 2.124 0 40 AEAB COc1cc(C)nc2cc(N)ccc12 95534948 BUXORFKVHAYQQT-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB O=C(c1cc(F)cc(F)c1)C(F)F 95916700 QPYPXOQLPRCLGP-UHFFFAOYSA-N 192.111 2.413 0 40 AEAB O=Cc1c(F)ccc2ncccc12 114171098 CAHODVZFGPHEEM-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB COc1c(CO)ccc(C)c1Cl 213263467 PXVNMPGQUVLTBC-UHFFFAOYSA-N 186.638 2.149 0 40 AEAB FC(F)(F)c1ncccc1S 307666513 DVBFPMDYIJYYKK-UHFFFAOYSA-N 179.166 2.389 0 40 AEAB Cn1ncc2c1C(C)(C)CC2(C)C 575422340 BJDZVSHMZIZTLO-UHFFFAOYSA-N 178.279 2.379 0 40 AEAB c1cc(-c2ncn3c2CCCC3)co1 906163275 DCZQPUMLVDQJGO-UHFFFAOYSA-N 188.230 2.479 0 40 AEAB CCOC(=O)N[C@@H](C)c1ccccc1 98256 TVSAQMXTJQSGAC-VIFPVBQESA-N 193.246 2.494 0 40 AEAB CCN1CCCc2ccccc21 1628248 QYKOLWLKTJIVEX-UHFFFAOYSA-N 161.248 2.459 0 40 AEAB CCCCC(=O)OCCC 1688155 ROJKPKOYARNFNB-UHFFFAOYSA-N 144.214 2.130 0 40 AEAB endogenous,in-man CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC=O)C2 1850005 RDWUNORUTVEHJF-KKZNHRDASA-N 182.263 2.374 0 40 AEAB endogenous,in-man CNc1ccc2c(C)cc(=O)oc2c1 8737704 LKJDPYZBJFUZNS-UHFFFAOYSA-N 189.214 2.143 0 40 AEAB in-vitro CCOc1ccccc1[C@@H](C)O 12506442 JDWJORYBUIOXEE-MRVPVSSYSA-N 166.220 2.139 0 40 AEAB in-vitro CCOC(=O)/C=C\c1cccc(F)c1 17197591 LXHLBKGIOOFCAR-SREVYHEPSA-N 194.205 2.402 0 40 AEAB FC(F)(F)CNCc1ccsc1 19435440 IYZKSDUDMKZQFA-UHFFFAOYSA-N 195.209 2.400 0 40 AEAB Cc1noc2cc(F)ccc12 19615757 AZTCUAJRDGGWPK-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB N[C@H](c1ccncc1)c1cccs1 19735746 WYKAXGUAJSHNGL-SNVBAGLBSA-N 190.271 2.191 0 40 AEAB OCCCOc1ccccc1Cl 19786136 CSCKMYSAZZCGBM-UHFFFAOYSA-N 186.638 2.101 0 40 AEAB in-vitro CCc1ccc(C(=O)NC(C)C)s1 32820014 BTVLIUZPSCRSRH-UHFFFAOYSA-N 197.303 2.449 0 40 AEAB COc1ccc(C(F)(F)F)c(N)c1 34142286 HIOYFEFCRFREPP-UHFFFAOYSA-N 191.152 2.296 0 40 AEAB CCOCCNC1CCC(C)CC1 35098282 CGXNICXSPIHZIE-UHFFFAOYSA-N 185.311 2.191 0 40 AEAB Cn1cc(-c2ccccc2F)cn1 49805294 NQWOIXPKXMFURJ-UHFFFAOYSA-N 176.194 2.226 0 40 AEAB Cc1cc(N)nnc1-c1ccccc1 54930990 WZOOTWYQPKVYOS-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB CCC(=O)c1ccc(O)cc1C 66079879 TXYWGKPTJLYTSI-UHFFFAOYSA-N 164.204 2.293 0 40 AEAB in-vitro Nc1cccc(F)c1N1CCCC1 67800745 APCRMNRMOBKKBM-UHFFFAOYSA-N 180.226 2.008 0 40 AEAB O=Cc1ccc2sncc2c1 76594526 UMRIHFYJENTDJA-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB C[C@@H]1C[C@H]1COc1ccccc1N 85391666 CCAJOEYWJTYVPA-BDAKNGLRSA-N 177.247 2.304 0 40 AEAB Nc1ccc(F)c(C(F)(F)F)c1N 94986194 BQQMRJNYMGPMCL-UHFFFAOYSA-N 194.131 2.009 0 40 AEAB in-vitro Nc1ccc2c(c1)-c1ccccc1[C@H]2O 2044422 LTWIXHPGHKYEBE-CYBMUJFWSA-N 197.237 2.331 0 40 AEAB Cc1ccc(NCCCCO)cc1 2597418 VYUAIDZWNMPHKU-UHFFFAOYSA-N 179.263 2.179 0 40 AEAB in-vitro CCC(=O)[C@H](C)C[C@H](C)[C@H](O)CC 3647677 YEKDTNYNLCQHPV-IVZWLZJFSA-N 186.295 2.399 0 40 AEAB in-vitro C[C@H]1CO[C@@H]([C@H]2CC=CCC2)O1 4567057 LOMXZABWGGLGKI-LPEHRKFASA-N 168.236 2.104 0 40 AEAB CC1(C)Cc2cc(C(=O)O)ccc2O1 10299150 FDPMZTWJZIRHMU-UHFFFAOYSA-N 192.214 2.098 0 40 AEAB in-vitro OCCCCCCc1cccnc1 13237075 AKJPOXBRPUSSBC-UHFFFAOYSA-N 179.263 2.177 0 40 AEAB CC[C@H](O)c1ccccc1F 15442978 MCENMZBHIHBHPB-VIFPVBQESA-N 154.184 2.269 0 40 AEAB in-vitro C[C@H]1CCC[C@@H](N(C)CCN(C)C)C1 19636774 ZAVFRUYUJHWKFT-NWDGAFQWSA-N 198.354 2.059 0 40 AEAB O=Cc1nc(C2CC2)n2ccccc12 20222623 MXTGJBNNUMIHDJ-UHFFFAOYSA-N 186.214 2.024 0 40 AEAB O=C(C[C@@H]1C=CCC1)N1CCCCC1 32747657 ZAMKUTDULVWDAZ-LLVKDONJSA-N 193.290 2.355 0 40 AEAB O=C(NCC1CC1)c1ccc(Cl)o1 32909828 YGCQMOQHUKTCSG-UHFFFAOYSA-N 199.637 2.073 0 40 AEAB Nc1nc(-c2ccc(F)c(F)c2)co1 50266260 FHQMVQSSPYHJRL-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB Cn1c(C=O)nc2ccc(Cl)cc21 53944095 VEHAYIARTMUDIZ-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB in-vitro Fc1ccc2cc3c(nc2c1)NCC3 61997423 UERKYACDUOTJNK-UHFFFAOYSA-N 188.205 2.342 0 40 AEAB O=C(O)[C@H]1CC[C@@H]1c1ccccc1 71617218 NYTUABLWSVGNGV-ZJUUUORDSA-N 176.215 2.265 0 40 AEAB Fc1nccc(C(F)F)c1F 75759734 BEKMBPQQOARBLZ-UHFFFAOYSA-N 165.089 2.297 0 40 AEAB CO[C@H](C)c1nc2ccccc2[nH]1 95923614 SCNIZJJJBSCYAV-SSDOTTSWSA-N 176.219 2.270 0 40 AEAB CCCCN1C[C@H](O)C[C@@H]1CC(C)C 217885702 ABHXTRZCVLOGBB-NWDGAFQWSA-N 199.338 2.268 0 40 AEAB Oc1ccc(F)c(F)c1OC(F)F 307537331 QOFUGIJXZXKEFY-UHFFFAOYSA-N 196.099 2.272 0 40 AEAB CC(=O)[C@H]1C[C@@H](C)C1(C)C 1677924 HCXMYUFLJJOXHZ-HTRCEHHLSA-N 140.226 2.258 0 40 AEAB C[C@H](O)CSc1ccccc1 2033760 LMWDPYSNDDVIAD-QMMMGPOBSA-N 168.261 2.160 0 40 AEAB CCCCNC(=O)Nc1nccs1 2267048 JIWLAPMJVVNZBC-UHFFFAOYSA-N 199.279 2.065 0 40 AEAB C[C@H](N)c1cccc(-n2cccc2)c1 2534299 MRPLWYVUULIYMY-JTQLQIEISA-N 186.258 2.497 0 40 AEAB in-vitro Cc1c2ccc(=O)ccc2c(C)n1C 4263156 LXIPJXZIVRJLCM-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB CSc1ncnc2ccccc12 4268500 COABNVNLVJLMAS-UHFFFAOYSA-N 176.244 2.352 0 40 AEAB CC[C@H](Cc1ccc(F)cc1)C(=O)O 11976749 LIGMRXUABTVBFO-SECBINFHSA-N 196.221 2.479 0 40 AEAB COc1cccc(/C=C(/C)[N+](=O)[O-])c1 16136477 RTHJCENCGDYCIY-VURMDHGXSA-N 193.202 2.333 0 40 AEAB CCNc1ccccc1OC 19772177 RUSPWDWPGXKTFO-UHFFFAOYSA-N 151.209 2.127 0 40 AEAB in-vitro CCNCc1nc2ccccc2s1 20136284 OUUTVQZXUGRAFE-UHFFFAOYSA-N 192.287 2.406 0 40 AEAB Nc1ccccc1NCC1CC1 26515623 MYRCXWHIXJOEEJ-UHFFFAOYSA-N 162.236 2.091 0 40 AEAB in-vitro C=CC(=O)OC1(C)CCCC1 34529401 QOTUZLQBNYANGA-UHFFFAOYSA-N 154.209 2.048 0 40 AEAB CCCOc1ccc(F)cc1CO 37235430 UFRJNGGFOUQIAS-UHFFFAOYSA-N 184.210 2.107 0 40 AEAB Cc1cc(Cl)ccc1CC(=O)O 39328253 JNUSSFISFACYPV-UHFFFAOYSA-N 184.622 2.276 0 40 AEAB Cc1cc(C(=O)C(F)(F)F)c(C)[nH]1 82588424 GAFVPKZXNMBVMY-UHFFFAOYSA-N 191.152 2.377 0 40 AEAB C=C/C=C/C(C)C 83260355 HQLSCIPCIFAMOK-AATRIKPKSA-N 96.173 2.385 0 40 AEAB Cc1cccc(C2(CO)CC2)c1 84329846 ZOZAOVFPLXEHTC-UHFFFAOYSA-N 162.232 2.019 0 40 AEAB COCc1ccc([C@@H](C)C(=O)O)cc1 95080682 QJUKPXFGISISQI-MRVPVSSYSA-N 194.230 2.021 0 40 AEAB O=Cc1cccc(OC2CC2)c1 95709779 QDIJKUXTBCBPNA-UHFFFAOYSA-N 162.188 2.040 0 40 AEAB in-vitro Oc1c(Cl)ccnc1C(F)(F)F 95761989 OUVLKNCRSYTXQI-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB CC(C)CO[C@H]1CN[C@H](CC(C)C)C1 217858829 JWSYQIQKEURGHD-VXGBXAGGSA-N 199.338 2.436 0 40 AEAB CCCC[C@H]1C[C@H](O)CN1CC1CC1 217882201 HADZCTBNJRBSNS-RYUDHWBXSA-N 197.322 2.022 0 40 AEAB C[C@H]1CCCC[C@H]1NC(=O)C1CCC1 355210 HQKHWVQFMVJVBS-GXSJLCMTSA-N 195.306 2.481 0 40 AEAB CC(C)C(=O)C[C@@](C)(O)C(C)C 391005 BRJVUNMDWQWBQQ-SNVBAGLBSA-N 172.268 2.009 0 40 AEAB CC[C@H]1c2ccccc2CC[C@H]1O 1694729 MZXUEGCVKCBYAR-CMPLNLGQSA-N 176.259 2.487 0 40 AEAB C[C@@H]1CCCCN1c1ccc(C=O)o1 4497985 VEESJKGXTHDKKE-SECBINFHSA-N 193.246 2.471 0 40 AEAB C[C@]1(CCC(=O)O)CCCCC1=O 5179556 RZKZENSUUJRSKD-SNVBAGLBSA-N 184.235 2.001 0 40 AEAB O=c1cc[nH]c2cc(Cl)c(F)cc12 34406625 JVSXZJROLBGYID-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB FC(F)COc1ccccc1 34744360 HOKWHGYUNYFNTP-UHFFFAOYSA-N 158.147 2.331 0 40 AEAB in-vitro NC[C@@H]1C[C@@H]1c1cccc(Cl)c1 41201876 KCIZHIBGICXAIM-WCBMZHEXSA-N 181.666 2.402 0 40 AEAB C[C@H](NN)c1ccc2c(c1)CCCC2 60157412 ZKUFQYSXNALYCN-VIFPVBQESA-N 190.290 2.090 0 40 AEAB C[C@H](c1ccccc1)n1ccc(N)n1 70376061 ILDNOUIMSQWSKB-SECBINFHSA-N 187.246 2.075 0 40 AEAB in-vitro CCC1(CC)C(=O)[C@H](C)[C@@H]1OC 88613810 FMUQKVHIGUGGFP-CBAPKCEASA-N 170.252 2.027 0 40 AEAB in-vitro FC1(F)CCCC12CCNCC2 91305587 RHMWCGXVVMSJLA-UHFFFAOYSA-N 175.222 2.175 0 40 AEAB Cc1nc(-c2cccnc2)ccc1C=O 95098399 JTLLYJXOVHCJLX-UHFFFAOYSA-N 198.225 2.265 0 40 AEAB Cc1c(F)cccc1C[C@H](C)O 96543477 VOUQYSGDRXAEBO-ZETCQYMHSA-N 168.211 2.057 0 40 AEAB CNc1cc(Cl)c(C)cc1N 98179018 ZKYRHMYSUICTCH-UHFFFAOYSA-N 170.643 2.272 0 40 AEAB CC(=O)OC[C@@H]1C[C@@H]2C=C[C@@H]1CC2 136082252 JXDQGPOVAYXKBT-MXWKQRLJSA-N 180.247 2.152 0 40 AEAB Cc1csc2c(N)nccc12 140426504 XGXZYZBIFQGEDB-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CC1(C)/C(=C\CO)[C@@H]2CC[C@H]1C2 4684329 JGDHOHFQJJATNG-IGAXCRGUSA-N 166.264 2.361 0 40 AEAB CNCc1cc(C)n(C2CC2)c1C 6651277 QCOODVKPXBHCBH-UHFFFAOYSA-N 178.279 2.159 0 40 AEAB CC(C)(C)C(=O)c1nccs1 15441679 MUPWGQUAXPKPKO-UHFFFAOYSA-N 169.249 2.372 0 40 AEAB NNC1CCC(c2ccccc2)CC1 19391784 CIUUBKRLJYGUBM-UHFFFAOYSA-N 190.290 2.176 0 40 AEAB Cc1cccc2c1OCCC[C@H]2N 19408228 XFIFZTLECJDWER-SNVBAGLBSA-N 177.247 2.167 0 40 AEAB Cc1ccc([C@H](C)OCCN)cc1 19676025 PJQSHSPESGJRQS-JTQLQIEISA-N 179.263 2.031 0 40 AEAB CCC[C@H](C)NC[C@@H]1CCCN1CC 19960817 LTXCEJDUXAAADL-RYUDHWBXSA-N 198.354 2.249 0 40 AEAB COc1ccc([C@@H](C)O)c(C)c1 39321411 MYORMLREPNDRJH-MRVPVSSYSA-N 166.220 2.057 0 40 AEAB COc1ccc([C@@H](O)C2CC2)c(C)c1 40246043 BYQXCYVCZSOHQV-LBPRGKRZSA-N 192.258 2.447 0 40 AEAB in-vitro CC[C@@H](C)Nc1ccc(CCO)cc1 40737649 XJKWCRQBPIXTHN-SNVBAGLBSA-N 193.290 2.432 0 40 AEAB Cc1ccc(OC(C)C)cc1O 72221222 FRIHECHBOYPTBN-UHFFFAOYSA-N 166.220 2.488 0 40 AEAB in-vitro N[C@H]1CCCC2(CCCC2)C1 76589724 HTYGULHVQWFVBL-VIFPVBQESA-N 153.269 2.448 0 40 AEAB CCCn1c(C)cc(CC)c1C(=O)O 78405377 ZZPPWCCDJGUTDK-UHFFFAOYSA-N 195.262 2.467 0 40 AEAB CC1(C)NC(=O)C[C@H]1c1ccccc1 85136308 QJIXVNXAUDWTOC-JTQLQIEISA-N 189.258 2.069 0 40 AEAB in-vitro C=Cc1cc(Cl)nc(Cl)n1 95483599 LKCKTUCHXMMKDA-UHFFFAOYSA-N 175.018 2.426 0 40 AEAB in-vitro O=C(O)C1C[C@H]2CCC[C@H](C1)C2 100446005 XJKUZAYHWMSZNC-YUMQZZPRSA-N 168.236 2.287 0 40 AEAB in-vitro CC1=C[C@H]2CC=CC[C@H](C1)N2 100485351 LJUZCOHRRJZVMB-NXEZZACHSA-N 149.237 2.013 0 40 AEAB CC(C)C(C)(C)C(=O)N1CC2(CC2)C1 334872079 LNSQZYMWVYIEJC-UHFFFAOYSA-N 195.306 2.291 0 40 AEAB C[C@@]1(CCC(=O)O)CCCCC1=O 1702320 RZKZENSUUJRSKD-JTQLQIEISA-N 184.235 2.001 0 40 AEAB Nc1ccc(F)cc1OC(F)F 2537714 YNDSRZNRALJMIX-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB in-vitro C[C@H]1OC(=O)c2ccccc2S1 17315691 HFBZRMAAZCVYPI-LURJTMIESA-N 180.228 2.295 0 40 AEAB COCCN[C@@H](C)c1cccc(F)c1 19881700 HWRXDERWODBZLZ-VIFPVBQESA-N 197.253 2.123 0 40 AEAB CC[C@H](C)CC[C@H](C)CO 33609258 ZEIZTVAKJXMCSQ-IUCAKERBSA-N 144.258 2.441 0 40 AEAB CCCNc1ccc(N)c(C)c1 35277599 CJMCVBWOWZEJIB-UHFFFAOYSA-N 164.252 2.399 0 40 AEAB Nc1scnc1-c1ccccc1 47843930 FWBPWYBJDHHKRC-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro Cc1ccc(-c2ccnc(N)n2)cc1C 52812021 LWBORFHJCDTQEO-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB COc1cc(S)c(N)cc1Cl 59202806 RNMYPTFMLLSPJI-UHFFFAOYSA-N 189.667 2.220 0 40 AEAB Cc1ccc(C2(N)CC2)cc1C 61681317 MAWQTVZAFOZEOS-UHFFFAOYSA-N 161.248 2.251 0 40 AEAB CCO[C@H]1C[C@@H](O)C12CCCCC2 71372486 XNSLECDIDNVTEC-ZJUUUORDSA-N 184.279 2.107 0 40 AEAB in-vitro O=C(O)c1coc2c(F)cccc12 84061061 JFTGTPKPRQFGEI-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB Cc1ccc(F)cc1C1(C(=O)O)CC1 84454573 NYRPFZYVIDWNBR-UHFFFAOYSA-N 194.205 2.250 0 40 AEAB Fc1c[nH]c2ncc(Cl)cc12 95910909 GOEXLWOVPVWFNU-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C2 103302424 AJYDSJWVRJUFMI-IUCAKERBSA-N 197.278 2.406 0 40 AEAB C1CC[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C1 103867439 GBDWDRSQMFHJRC-XKNYDFJKSA-N 152.237 2.354 0 40 AEAB FC(F)(F)c1n[nH]c2c1C[C@@H]1C[C@@H]21 220596277 ICNBSFZJCSUZES-IUYQGCFVSA-N 188.152 2.088 0 40 AEAB C[C@H]1CCCN(C(=O)c2ccco2)C1 1456463 LZVNFKBOHLQWSY-VIFPVBQESA-N 193.246 2.152 0 40 AEAB CC[C@@H](C)CCC(C)=O 2017373 WYDAUGNQLUXTFB-SSDOTTSWSA-N 128.215 2.402 0 40 AEAB in-vitro O=C(NC1CCCC1)[C@H]1CC=CCC1 12894540 WGDFMVSVOGKGJH-JTQLQIEISA-N 193.290 2.402 0 40 AEAB COc1cccc(-c2cnco2)c1 22115560 FNLMSLDMHJZTKS-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB CC(C)(CCO)c1ccccc1O 32172390 XMDVECKSQNQCFK-UHFFFAOYSA-N 180.247 2.052 0 40 AEAB in-vitro CN[C@H]1CCOc2c(C)cccc21 35652686 VAFODZCPNWYTNE-JTQLQIEISA-N 177.247 2.038 0 40 AEAB CCSc1nc2ccc(N)cc2[nH]1 42294577 NWAOALQKBABLQN-UHFFFAOYSA-N 193.275 2.257 0 40 AEAB CC[C@H](COC)NC1CCCCC1 70623614 FQHHKIGGWXFIPM-SNVBAGLBSA-N 185.311 2.334 0 40 AEAB Cc1oc(C2CC2)c(C(=O)O)c1C 77089194 JPZRNSHMKDMCNW-UHFFFAOYSA-N 180.203 2.472 0 40 AEAB Cc1cccc(C2([C@H](C)O)CC2)c1 84333234 SDAJCERMEGLIHV-JTQLQIEISA-N 176.259 2.407 0 40 AEAB N[C@@H](C(F)F)C1CCCCC1 87687368 XRIRCGSSMZLASD-SSDOTTSWSA-N 163.211 2.159 0 40 AEAB Nc1ccc2c(c1)C(F)(F)CCO2 107257135 LWMQRVULTNRTIC-UHFFFAOYSA-N 185.173 2.143 0 40 AEAB COC(=O)[C@@H]1C[C@H]1c1ccccc1C 261297236 OSULHMMCMCKFRL-WDEREUQCSA-N 190.242 2.272 0 40 AEAB CCn1cc(C)c(C(F)F)n1 408716274 KUJLPOMFCKDGAZ-UHFFFAOYSA-N 160.167 2.149 0 40 AEAB Cc1cc(C)cc(N[C@H]2CC[C@H]2O)c1 585298889 QBSKZMSGKOVLCQ-NWDGAFQWSA-N 191.274 2.239 0 40 AEAB Cc1nnc2ccc3ccccc3n12 76793 VYRUZHMGBQXYTF-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB O=C(O)c1ccc(O)c2ccccc12 1593852 PSAGPCOTGOTBQB-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB in-vitro Cc1ccc(N[C@H](C)C(=O)O)c(C)c1 8702717 UDIGBKOTHASVMS-SECBINFHSA-N 193.246 2.188 0 40 AEAB COc1ccc(OC(C)C)c(N)c1 19258280 PRBGVIKREXVYLU-UHFFFAOYSA-N 181.235 2.065 0 40 AEAB in-vitro COc1ccccc1CNCC1CC1 19884623 VYPAENXHTPNGHO-UHFFFAOYSA-N 191.274 2.195 0 40 AEAB CCOc1cccc([C@@H](C)O)c1 35627551 GDIXLGVIUGHPMR-MRVPVSSYSA-N 166.220 2.139 0 40 AEAB CC[C@H]1CCCC[C@H]1NC 35975575 JXVOCMMENPUMMV-DTWKUNHWSA-N 141.258 2.175 0 40 AEAB in-vitro CCCN(C)c1ccc(C(=O)O)cc1 37098610 WKEBBTVZSYBJOZ-UHFFFAOYSA-N 193.246 2.231 0 40 AEAB O=C(O)[C@@H]1C[C@H]1c1cc(F)ccc1F 37381138 JBZJYHGCTGBDMR-POYBYMJQSA-N 198.168 2.153 0 40 AEAB in-vitro CCOc1cnc(C(C)(C)C)o1 39256975 GRAODNHWFLLRPC-UHFFFAOYSA-N 169.224 2.371 0 40 AEAB C=CC[C@H](CC(C)C)C(=O)O 39369338 GWWSVZJJFFBGDK-MRVPVSSYSA-N 156.225 2.309 0 40 AEAB CCO[C@H](CN)c1cccc(Cl)c1 43017131 JINYMKYCURHOHL-SNVBAGLBSA-N 199.681 2.376 0 40 AEAB CC[C@@H](CN)Oc1ccccc1Cl 49834093 QKADNCAHLNNHCV-QMMMGPOBSA-N 199.681 2.456 0 40 AEAB in-vitro Cc1ccc(CC(C)(C)O)cc1F 59554542 IROUQVZPNLBOCN-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB CC[C@H](CC(=O)O)c1cccc(O)c1 82893999 DRDPHYFLROSGMN-MRVPVSSYSA-N 194.230 2.361 0 40 AEAB C1CCC(CCN2CCOCC2)CC1 97212702 AXHXZKSNAFWKJC-UHFFFAOYSA-N 197.322 2.289 0 40 AEAB CC(C)[C@H](F)[C@H]1CCCCN1 107273034 IHJCSGGPIRLABR-BDAKNGLRSA-N 159.248 2.123 0 40 AEAB Cc1cc2c(cc1F)NC(=O)CC2 165437404 IHMBGWAEJZZWOS-UHFFFAOYSA-N 179.194 2.019 0 40 AEAB Cc1ccc2nc(C)c(C)nc2c1N 118583 OGTWTLPLALIUQZ-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB C/C=C/C(=O)OC[C@H](C)CC 1684864 YHWIMMVDAHWTBE-YZCDNWJKSA-N 156.225 2.152 0 40 AEAB Cc1cc(C)cc(F)c1 2169281 RCWIWNUVHNAUQC-UHFFFAOYSA-N 124.158 2.443 0 40 AEAB Cc1cccc(-n2cccc2CO)c1 8701659 PDTFRMFVZHABRG-UHFFFAOYSA-N 187.242 2.278 0 40 AEAB CC[C@H](C)n1ncc(N)c1C1CC1 20314706 ARUDVOYVLYHRHZ-ZETCQYMHSA-N 179.267 2.314 0 40 AEAB in-vitro Cc1cc(C)c2nccc(NN)c2c1 32099539 UQCVFWIOTNCIEC-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB FC(F)(F)c1cn2ccccc2n1 36533770 WJYILVDGCNPKTL-UHFFFAOYSA-N 186.136 2.353 0 40 AEAB Clc1cccc(C2OCCO2)c1 39214275 PNDXYDYZZQWBEA-UHFFFAOYSA-N 184.622 2.385 0 40 AEAB CC(=O)COc1ccccc1Cl 40176349 SSXMWSSFAMRRMQ-UHFFFAOYSA-N 184.622 2.308 0 40 AEAB C[C@@H](O)c1c(F)cc(F)cc1F 40247053 DMGIAUMXLVQIHA-SCSAIBSYSA-N 176.137 2.157 0 40 AEAB in-vitro C[C@@H](O)c1cccc2ncccc12 58836590 RRKUEGFYNWVLTQ-MRVPVSSYSA-N 173.215 2.288 0 40 AEAB CN[C@@H]1C[C@H](C)c2ccccc21 70453387 OIBYJAOBRKQJEL-GZMMTYOYSA-N 161.248 2.454 0 40 AEAB Oc1ccc(OCCCF)cc1 72265769 OUEYVIVSYJNUHS-UHFFFAOYSA-N 170.183 2.131 0 40 AEAB CCC[C@@]1(C(F)(F)F)CCCN1 78210781 RWIVKAOGZXMNOX-ZETCQYMHSA-N 181.201 2.471 0 40 AEAB in-vitro Cc1nn(C)c2c1CC[C@H](C(C)C)N2 225815220 PBTKHWJEGOBUOP-SNVBAGLBSA-N 193.294 2.111 0 40 AEAB CC1=CC(C)(C)NC(=S)S1 496085 MUVCWVBJLNOSFI-UHFFFAOYSA-N 173.306 2.290 0 40 AEAB NCCCc1c[nH]c2c(F)cccc12 3698467 OOYDQQMBWSRGBX-UHFFFAOYSA-N 192.237 2.198 0 40 AEAB CN(C)C[C@H]1CCCCCCC1=O 4962507 ARYCMVUVDJSGNS-SNVBAGLBSA-N 183.295 2.088 0 40 AEAB CCCC(=O)Nc1ccc(O)cc1C 11638301 VCPPVCDLLICEAH-UHFFFAOYSA-N 193.246 2.439 0 40 AEAB c1csc(-c2ccno2)c1 22010892 KNRAAHWCKJMGNF-UHFFFAOYSA-N 151.190 2.403 0 40 AEAB CCOc1ccc2c(c1)NCC2 32162282 VNQYYRLBJAYXLB-UHFFFAOYSA-N 163.220 2.053 0 40 AEAB CCC(=O)Nc1ccc([C@@H](C)O)cc1 35646027 SNMCXXSGOGTNIG-MRVPVSSYSA-N 193.246 2.088 0 40 AEAB CCCC1(N)CCCCC1 37376669 STPFBIXYQQWASO-UHFFFAOYSA-N 141.258 2.448 0 40 AEAB CC[C@](C)(O)c1cccc(OC)c1 37415687 ALYZRYLJGVKKPX-NSHDSACASA-N 180.247 2.313 0 40 AEAB CC(C)c1nsc(Cl)n1 39321500 AWBVSQNEHPVFIF-UHFFFAOYSA-N 162.645 2.315 0 40 AEAB in-vitro Nc1cccc2c1SCCC2 39626389 XVLIVDNUXFJPLY-UHFFFAOYSA-N 165.261 2.307 0 40 AEAB C1CC[C@H](CCOCC2CCC2)NC1 42774301 DGXRORPJISWSGC-GFCCVEGCSA-N 197.322 2.335 0 40 AEAB in-vitro C[C@H]1CCCC[C@@]1(O)C(F)(F)F 43367810 OZRKZYZFYUFGLK-BQBZGAKWSA-N 182.185 2.490 0 40 AEAB CC(=O)CCc1ccc(F)cc1F 50885152 BEYSSUKUIDCBQF-UHFFFAOYSA-N 184.185 2.486 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccccc1F 54588815 WLPJDPNIDHWQIC-PSASIEDQSA-N 179.238 2.149 0 40 AEAB CC[C@@H](O)Cc1ccc(C)c(F)c1 96543513 FVXSXKWAUGJQDL-SNVBAGLBSA-N 182.238 2.448 0 40 AEAB OCc1ccc2c(c1)[C@H]1C=C[C@@H]2C1 104928155 AGHQXRJHVSCOGU-ZJUUUORDSA-N 172.227 2.320 0 40 AEAB OC[C@H](C1=CCC1)c1ccccc1 205467660 XVCODDPQYROILP-LBPRGKRZSA-N 174.243 2.483 0 40 AEAB Cc1ncnc(NC2CCCC2)c1F 226313918 TVJIZPLOOGDMJH-UHFFFAOYSA-N 195.241 2.279 0 40 AEAB FC(F)c1cc2c(s1)CCNC2 575629539 ZWRMWGQTTPGIMG-UHFFFAOYSA-N 189.230 2.331 0 40 AEAB CCOC(=O)C1(C)[C@@H]2CCCC[C@H]21 162322 LFYADSLAAFJZRH-RKDXNWHRSA-N 182.263 2.376 0 40 AEAB CCOC(=O)N(C)Cc1ccccc1 1692062 MZSPGGAGRHEUBF-UHFFFAOYSA-N 193.246 2.275 0 40 AEAB Fc1cccc(-c2ccno2)c1 2578085 VVZUMUHSTOCPTH-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB in-vitro CC1=C[C@@H]2[C@H](C[C@H]1CO)C2(C)C 3921428 LUYUYAZOPRAIRX-AEJSXWLSSA-N 166.264 2.217 0 40 AEAB biogenic CC/C=C\CC[C@@H]1CCC(=O)O1 4521597 NKNGVPNCSFZRSM-ZBJFTSOASA-N 168.236 2.438 0 40 AEAB endogenous,in-man CC[C@H](Cc1ccccc1)C(=O)O 5651482 CYVVFWBKWGJMNQ-SNVBAGLBSA-N 178.231 2.340 0 40 AEAB in-vitro CC(C)[C@H](C(=O)O)c1ccc(O)cc1 5761170 GDBITPXOESTAML-JTQLQIEISA-N 194.230 2.216 0 40 AEAB in-vitro C[C@@H](N)c1ccc(C(F)(F)F)nc1 20445218 HBSGXPCKIDZNIF-RXMQYKEDSA-N 190.168 2.120 0 40 AEAB CC(C)COc1cccc(CN)c1 22168701 DLOAJJCCFGJMBQ-UHFFFAOYSA-N 179.263 2.180 0 40 AEAB in-vitro Cc1cn2cc(Cl)nc2s1 34475755 DZZATMCPMCDGDV-UHFFFAOYSA-N 172.640 2.358 0 40 AEAB O=C(O)[C@@H]1Cc2c(Cl)cccc21 38434406 HICLKCKBGFUQCW-SSDOTTSWSA-N 182.606 2.064 0 40 AEAB C[C@@H](CO)Oc1ccc(Cl)cc1 39436343 ULXGJWWZHKJAMQ-ZETCQYMHSA-N 186.638 2.100 0 40 AEAB in-vitro N[C@H]1CC[C@@H](c2ccc(F)cc2)C1 58519356 UPLDSIAYBNJSTF-KOLCDFICSA-N 179.238 2.421 0 40 AEAB C[C@@H]1Oc2c(Cl)cccc2NC1=O 62522227 RKTNURQZKNDYPV-YFKPBYRVSA-N 197.621 2.059 0 40 AEAB in-vitro C[C@@H]1CCN[C@H](c2ccco2)C1 69940534 CIBCBUOWFZOYNS-BDAKNGLRSA-N 165.236 2.340 0 40 AEAB in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C2 82610243 AJYDSJWVRJUFMI-BDAKNGLRSA-N 197.278 2.406 0 40 AEAB CC(=O)c1cc(F)c(N)cc1Cl 199544068 LFHWREXGHRAWRN-UHFFFAOYSA-N 187.601 2.264 0 40 AEAB Nc1ccc(OC2CCC2)cc1F 238582932 GSTKEEINNKDMCY-UHFFFAOYSA-N 181.210 2.339 0 40 AEAB O=Cc1cc(C(F)(F)F)ncc1F 307643571 PJPFBGNFAVRCIB-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB Cc1cc(Cl)c2nsnc2c1N 522786 NHUXKNYNKGMWLK-UHFFFAOYSA-N 199.666 2.235 0 40 AEAB Cc1ccc([C@H](N)C(C)C)o1 21949412 XPZNSCFAWCDNPR-SECBINFHSA-N 153.225 2.244 0 40 AEAB O=C(O)[C@H]1C[C@H]1c1cc(F)ccc1F 37381133 JBZJYHGCTGBDMR-XPUUQOCRSA-N 198.168 2.153 0 40 AEAB in-vitro COCCCCNCc1ccccc1 38342376 CPIFSANWQHBGMD-UHFFFAOYSA-N 193.290 2.203 0 40 AEAB in-vitro Cc1ccc(NO)c(Cl)c1 39133604 JKEASQQNYPEMJN-UHFFFAOYSA-N 157.600 2.450 0 40 AEAB COc1ccc(Cl)c(C)c1C=O 39393249 FMDHZKRBTPCCBK-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB NN[C@@H]1CCCC[C@@H]1c1ccccc1 62567514 NSYGJTNLXWPPCJ-VXGBXAGGSA-N 190.290 2.176 0 40 AEAB C[C@H](N)c1cccc(F)c1Cl 83591431 QRNVGMYCAUROPJ-YFKPBYRVSA-N 173.618 2.499 0 40 AEAB CC[C@H](O)Cc1cccc(F)c1C 96543554 QIYIEWCVMLBTPE-JTQLQIEISA-N 182.238 2.448 0 40 AEAB Nc1ccc(SC(F)F)cc1N 96663657 JGKKUALNXIAHFO-UHFFFAOYSA-N 190.218 2.166 0 40 AEAB C1CCN(CCNC2CCCC2)CC1 97150299 BPHNPXBUMZUJLG-UHFFFAOYSA-N 196.338 2.005 0 40 AEAB CCc1cc2[nH]ccc2c(C)n1 223716990 OWDNRKCSRLKULA-UHFFFAOYSA-N 160.220 2.434 0 40 AEAB Cc1ccc(CNCC(C)C)[nH]1 226018713 OYKPESISDIKTDA-UHFFFAOYSA-N 166.268 2.069 0 40 AEAB CN(C1CCCCC1)[C@@H]1CCC[C@H]1O 226277017 VZLKXYNQGHVBAK-VXGBXAGGSA-N 197.322 2.164 0 40 AEAB Cc1nccnc1N[C@H]1CCC[C@H]1F 307126116 AIJYAYJLGCYOCS-BDAKNGLRSA-N 195.241 2.088 0 40 AEAB CC(=O)Oc1ccc(C)c2c1CCC2 157702 MABWFAYFFNHAOF-UHFFFAOYSA-N 190.242 2.409 0 40 AEAB in-vitro Cc1ccc2cc3c(nc2c1)OCC3 202931 QDAZDTHZWMJGFO-UHFFFAOYSA-N 185.226 2.478 0 40 AEAB CSCC1(O)CCCCC1 1570395 NYTIUYYYDIYRLJ-UHFFFAOYSA-N 160.282 2.045 0 40 AEAB CC[C@H](OC(C)=O)[C@H](C)CC 2563454 IAGFRJOWIZRHRV-APPZFPTMSA-N 158.241 2.374 0 40 AEAB Cc1ccc(/C=C/C(=O)NC(C)C)o1 2708243 SVKBUWNBRWYFEW-VOTSOKGWSA-N 193.246 2.126 0 40 AEAB CCCCCNCc1ccncc1 6859312 RDLQHIMCCDTGLA-UHFFFAOYSA-N 178.279 2.361 0 40 AEAB C[C@@H](Nc1ccccc1Cl)C(=O)O 8730586 AWRNWLYWQPIEDM-ZCFIWIBFSA-N 199.637 2.225 0 40 AEAB Cc1ccc(C)n1C1CCNCC1 12359753 LFUQYNQNHALJCO-UHFFFAOYSA-N 178.279 2.029 0 40 AEAB in-vitro CC(C)(C)c1csc(C=O)n1 20445156 ZSICFKHOZSNTLK-UHFFFAOYSA-N 169.249 2.253 0 40 AEAB COc1cccc([C@H](O)C2CC2)c1 37465566 OUZSIWJJQXTQGF-LLVKDONJSA-N 178.231 2.139 0 40 AEAB in-vitro Nc1cccc2[nH]cc(Cl)c12 38841885 FXSNYOXDMVSVLO-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB CNCC(C)(C)c1ccc(C)cc1 41200042 COOJIICPCHDRLD-UHFFFAOYSA-N 177.291 2.492 0 40 AEAB in-vitro C[C@H](CCOc1ccccc1)C(=O)O 41206631 OPKOBMICXSNZNM-SECBINFHSA-N 194.230 2.176 0 40 AEAB in-vitro OC[C@H]1C[C@@H]1c1ccc(Cl)cc1 59092351 RHLUDCBNPQCUQK-PSASIEDQSA-N 182.650 2.436 0 40 AEAB CC(C)(C)[C@@H]1CC[C@@H](N)C1 70621832 FTNCLUXXFWNCTL-HTQZYQBOSA-N 141.258 2.160 0 40 AEAB CC(C)[C@@H](OCCN)c1ccccc1 72220035 LGIIRRNEAXAGFI-GFCCVEGCSA-N 193.290 2.359 0 40 AEAB O=Cc1cc(O)c2ccsc2c1 82397854 IMLDVUYKYMDLCH-UHFFFAOYSA-N 178.212 2.419 0 40 AEAB in-vitro OCC1([C@@H](O)C2CCCCC2)CCC1 96527280 XIVCESQJQDTPHN-NSHDSACASA-N 198.306 2.090 0 40 AEAB CC[C@@H](O)Cc1ccc(OC)cc1C 96543521 WGUXVZVIDBXIJZ-LLVKDONJSA-N 194.274 2.317 0 40 AEAB CC1=C[C@@H]2CC(=O)C[C@@H](C1)C2 100258689 WHCVIUFGYHCQID-IUCAKERBSA-N 150.221 2.322 0 40 AEAB OCC12CC3C[C@@H](C1)C(F)[C@@H](C3)C2 101388175 NUMVQWAOMKYOCQ-BJYFRKOGSA-N 184.254 2.143 0 40 AEAB CCCN(CCC)c1nc(N)cs1 103693838 DTMMIEHARHATQW-UHFFFAOYSA-N 199.323 2.352 0 40 AEAB CC1(CNC2CCSCC2)CC1 218693475 LBHGTFIBUCOGBT-UHFFFAOYSA-N 185.336 2.272 0 40 AEAB CN[C@@H]1C[C@H]1c1cccc(F)c1C 218695102 QLFZZAOXVWVQMX-GXSJLCMTSA-N 179.238 2.209 0 40 AEAB Cc1ccc(C=O)n1-c1nccs1 223747201 PJUPJEJKFYPQCP-UHFFFAOYSA-N 192.243 2.055 0 40 AEAB Cc1cc(C)c([C@H](C)N)c(Cl)n1 225741888 MPVYILZPLOTYFI-ZETCQYMHSA-N 184.670 2.372 0 40 AEAB CCCc1ccc(C(=O)O)n1CC 226025628 AGYPUFZODORAFI-UHFFFAOYSA-N 181.235 2.159 0 40 AEAB c1csc(-c2cncnc2)c1 334263 NEBSMZCDNYVTRM-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CC(C)CC(=O)c1ccc(O)cc1O 335128 AFLATBREDGLLKS-UHFFFAOYSA-N 194.230 2.327 0 40 AEAB COc1cc(-c2ccccc2)on1 507533 NSCBMBLDRBRNFA-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB CC1(C)CCCC(C)(C)N1CCO 1509962 KHQLVIVUNHQCJT-UHFFFAOYSA-N 185.311 2.022 0 40 AEAB CC[C@@H](Oc1ccccc1F)C(=O)O 4892622 DLYKJZCWTHWNBH-MRVPVSSYSA-N 198.193 2.068 0 40 AEAB in-vitro C[C@@H]1CCCN(C(=O)C2CCCC2)C1 6249992 ZFDNTBCBDZFPEK-SNVBAGLBSA-N 195.306 2.435 0 40 AEAB Clc1ccccc1-c1nnco1 15423456 RERIDVNGUZOJEF-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB COc1ccc([C@@H]2CCC[C@@H]2O)cc1 15440866 HQWLALHSYXKQIB-RYUDHWBXSA-N 192.258 2.324 0 40 AEAB C1CC[C@@H]2CCCC[C@@H]2NC1 21376563 CFCCVPRUHJVDLO-UWVGGRQHSA-N 153.269 2.319 0 40 AEAB CN(Cc1ccco1)C(=O)C(C)(C)C 32668055 BFLVJRYRZWTONO-UHFFFAOYSA-N 195.262 2.284 0 40 AEAB CCOCCNCc1ccccc1C 35151321 ISXGCJAMTYBNEZ-UHFFFAOYSA-N 193.290 2.121 0 40 AEAB CC(C)(C)[C@H]1CCCCC(=O)N1 36458853 MQPUJBKRHRLGRF-MRVPVSSYSA-N 169.268 2.091 0 40 AEAB in-vitro CC[C@@H](C)Nc1cccc(F)n1 40711859 JPVXFUVXHBVUPB-SSDOTTSWSA-N 168.215 2.431 0 40 AEAB CCc1ccc(C(C)(C)CN)cc1 41200057 XLIQTNAGWIWKCE-UHFFFAOYSA-N 177.291 2.485 0 40 AEAB in-vitro COC(=O)c1cc(F)cc2[nH]ccc12 43220634 CKFPLBCOOZCPOR-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro CC(C)C1CCC(N[C@H](C)CO)CC1 54554816 DXURCWOIRWLFQP-VOMCLLRMSA-N 199.338 2.172 0 40 AEAB CC(=O)N1CCCc2cccc(C)c21 68677305 PUUYRKHUKNDSOQ-UHFFFAOYSA-N 189.258 2.294 0 40 AEAB CCO[C@@H]1C[C@@H](NC)C1(CC)CC 72302617 OBFBZFQVRPRNHC-NXEZZACHSA-N 185.311 2.190 0 40 AEAB in-vitro Cc1ccc(COC[C@@H](C)N)c(C)c1 82530729 AIHWUPQGSOTAMO-LLVKDONJSA-N 193.290 2.167 0 40 AEAB CC(C)(C)OC(=O)N[C@@H]1CC1(C)C 83502386 KXWGTWHNXIPOPH-SSDOTTSWSA-N 185.267 2.310 0 40 AEAB CC(C)(O)Cc1cc(F)cc(F)c1 95729104 YYESFPVLOJOMPC-UHFFFAOYSA-N 186.201 2.278 0 40 AEAB Fc1cncc(Oc2cccnc2)c1 98175276 JHJUKIAFGDTWCE-UHFFFAOYSA-N 190.177 2.408 0 40 AEAB CC1(C)[C@@H]2CCCC(=O)[C@@H]1C2 101051210 XSLFKETYCGKTSH-SFYZADRCSA-N 152.237 2.402 0 40 AEAB CCCCNCc1cnn(C(C)C)c1 164035982 GSPCTZDUIQBROP-UHFFFAOYSA-N 195.310 2.354 0 40 AEAB CCC(=O)c1cncc(Cl)c1 199546202 SGNGSMORHYZIDA-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB CCC(=O)CSc1ccco1 216644864 PRTZHDHQEUULNU-UHFFFAOYSA-N 170.233 2.351 0 40 AEAB Cc1ccnc(OCC2CC2)c1 221300541 YOXJATVOZFDHRT-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB CCCNc1cc(C)nn1CC 256051270 IMDIVCHKTQVQFC-UHFFFAOYSA-N 167.256 2.033 0 40 AEAB COc1cc(F)cc2ccnc(O)c12 306145253 XWUYMWQKOTWOSG-UHFFFAOYSA-N 193.177 2.088 0 40 AEAB Cc1nccnc1N[C@@H]1CCC[C@@H]1F 306400209 AIJYAYJLGCYOCS-DTWKUNHWSA-N 195.241 2.088 0 40 AEAB CSc1cc(N)c(N)cc1Cl 888088122 KROALSYLRKALJM-UHFFFAOYSA-N 188.683 2.226 0 40 AEAB NOCc1cc(Cl)ccc1Cl 167854 FYFFQSVGQFTCMP-UHFFFAOYSA-N 192.045 2.384 0 40 AEAB COc1ccc2cc3cn[nH]c3nc2c1 421790 WDUMMJFMODWCPI-UHFFFAOYSA-N 199.213 2.120 0 40 AEAB Cc1cccc(C(C)(C)O)c1 1596591 NARIBLVZTLPQJB-UHFFFAOYSA-N 150.221 2.222 0 40 AEAB C=C(N1CCCCC1)N1CCCCC1 1737499 QJRODJPNRPXGGF-UHFFFAOYSA-N 194.322 2.429 0 40 AEAB CC1=Cc2ccccc2C=C[C@H]1O 3847103 WTYSORVFVNMNPW-GFCCVEGCSA-N 172.227 2.478 0 40 AEAB N[C@H]1CCCC[C@@H]1Cc1ccco1 4205238 ZIBHXQIBGRPJQU-KOLCDFICSA-N 179.263 2.340 0 40 AEAB Cc1ccc([C@@H](C)CCN)cc1 11629490 JRVHXYATBFJPBX-JTQLQIEISA-N 163.264 2.447 0 40 AEAB C1C[C@H]2CCC[N+]3=C2[C@H](C1)CCC3 12403048 JVMCAWNSZWZCAU-PHIMTYICSA-N 178.299 2.444 0 40 AEAB O=C1CCC[C@@H]2C[C@H]2CC1 18745012 UDHNUIAVTOMCDR-HTQZYQBOSA-N 138.210 2.156 0 40 AEAB Cc1cc2cc(C=O)ccc2[nH]1 45793633 CHFWDRKHOZSPJJ-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB OC[C@H]1C[C@H]1c1ccc(F)cc1F 64874385 PFEIHLBZJKLYJS-HZGVNTEJSA-N 184.185 2.061 0 40 AEAB Nc1nc(F)c(Cl)cc1Cl 71256952 IOGPHVQFUVKNLQ-UHFFFAOYSA-N 180.997 2.110 0 40 AEAB O=C(O)c1cc2ccc(F)cc2cn1 74273706 DZAISYKPTDZCCU-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB Cc1cc(C(=O)O)cc2cc[nH]c12 79047725 OAWWSPFYTYUIHU-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB in-vitro Cn1c(C=O)cc2ccsc21 82403440 JBNDEOFGLOGHKR-UHFFFAOYSA-N 165.217 2.052 0 40 AEAB COc1cc(OC)c2ncccc2c1 82789139 LFTUQWJAYWMNAE-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB in-vitro CCOC(=N)Cc1ccsc1 90460611 YMSCWJLJYFMNRZ-UHFFFAOYSA-N 169.249 2.304 0 40 AEAB Clc1ccc2ncn(C3CC3)c2n1 96311456 XSVDLLURFLWERT-UHFFFAOYSA-N 193.637 2.420 0 40 AEAB O=C1O[C@H]2CC[C@@]1(c1ccccc1)C2 100744650 VZSCGZPJICUTHS-JQWIXIFHSA-N 188.226 2.034 0 40 AEAB CC(C)n1cc(Cl)cc1C(=O)O 160835443 RDBDXRHCERDZLN-UHFFFAOYSA-N 187.626 2.421 0 40 AEAB CC[C@@H]1CC[Si](C)(C)CO1 195760941 BHXJZPLIVMXVRK-MRVPVSSYSA-N 158.317 2.433 0 40 AEAB Cc1ccnc(OCC(F)(F)F)c1 204739867 GVIFFJPQSOFWIT-UHFFFAOYSA-N 191.152 2.331 0 40 AEAB CCSc1ccc(CC(=O)O)cc1 3750854 ZVLYXVZYZDRFND-UHFFFAOYSA-N 196.271 2.426 0 40 AEAB in-vitro NCC=C1C2CC3CC(C2)CC1C3 5133291 ZBAAIPQSHIKBQA-UHFFFAOYSA-N 177.291 2.328 0 40 AEAB CC(=O)CCSc1ccccn1 5726084 LJSNDSCRXIWWRF-UHFFFAOYSA-N 181.260 2.153 0 40 AEAB CC1=Cn2c(nc3ccccc32)CO1 12416804 QNNHKWGCUTUQTM-UHFFFAOYSA-N 186.214 2.385 0 40 AEAB NC1(C2CC2)CCCCC1 23789523 JOTRHVBPLWECJQ-UHFFFAOYSA-N 139.242 2.058 0 40 AEAB COC(=O)c1c[nH]c2cc(F)ccc12 26894715 AGSZPNLHIFZEIT-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro COc1cc(/C=C/C(=O)O)ccc1C 28278668 VAQDMGWYJCJJIE-AATRIKPKSA-N 192.214 2.101 0 40 AEAB biogenic,in-vitro CCCCc1occ2c1C(=O)OC2 36459048 XLGBHFKERAULGM-UHFFFAOYSA-N 180.203 2.293 0 40 AEAB biogenic,in-vitro Cc1ccc(C2(N)CCC2)cc1 36962350 YUTFZXDXBJCMGY-UHFFFAOYSA-N 161.248 2.333 0 40 AEAB NC[C@H]1C[C@H]1c1ccc(F)c(F)c1 54561725 TYTVBWPXIREWOF-SFYZADRCSA-N 183.201 2.027 0 40 AEAB Cc1ccc(C)n1-c1ccc(N)nc1 61680680 FGAIQLDOAZAZBT-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB Fc1cccc(-c2n[nH]c(Cl)n2)c1 64875229 MAWKXSQIYAZHIV-UHFFFAOYSA-N 197.600 2.264 0 40 AEAB CC(C)c1cccc2c1CCNC2 70709472 ZHROCRROFLFSQX-UHFFFAOYSA-N 175.275 2.456 0 40 AEAB in-vitro Cc1cc(C=O)oc1Br 82391155 MRBPTPZVRAXMAR-UHFFFAOYSA-N 189.008 2.163 0 40 AEAB O=C1CCCc2cnc(Cl)cc21 84302551 JOENMMZAMPPISD-UHFFFAOYSA-N 181.622 2.254 0 40 AEAB in-vitro Cc1cc(C)c2c(c1)C=NCN2 85347957 XIZVLHATRQZUAM-UHFFFAOYSA-N 160.220 2.105 0 40 AEAB C1CC(CN2CC[C@]3(CCCO3)C2)C1 96051030 NWFIRKMADYBZJA-GFCCVEGCSA-N 195.306 2.041 0 40 AEAB O=Cc1cc(-c2ccncc2)ccc1O 96312828 AWOHFBHWSKCQFQ-UHFFFAOYSA-N 199.209 2.267 0 40 AEAB N[C@@H]1CCc2c1cc(F)c(F)c2F 104491470 JOPSVKRIFHMXHN-SSDOTTSWSA-N 187.164 2.050 0 40 AEAB CCCCC[C@H](CCC)NN 104563409 MNHKCMGDZMCLIA-VIFPVBQESA-N 158.289 2.199 0 40 AEAB CCC(=O)c1ccc(C)cc1O 389176 PDHADLNZFCPLIV-UHFFFAOYSA-N 164.204 2.293 0 40 AEAB in-vitro CCC(C(N)=O)(C(C)C)C(C)C 1599874 PYUKMWKYZBWGKI-UHFFFAOYSA-N 171.284 2.180 0 40 AEAB CC(C)[C@H](O)Cc1ccccc1 1695180 AFLKKLSCQQGOEK-LLVKDONJSA-N 164.248 2.246 0 40 AEAB CSc1nccnc1C(C)C 2575510 MUSIVZZZFRJWGI-UHFFFAOYSA-N 168.265 2.322 0 40 AEAB CCc1ccc(OC)c([C@@H](C)N)c1 3705434 JZSSAIIBYCOCPT-MRVPVSSYSA-N 179.263 2.277 0 40 AEAB CCCCCNC(=O)C1CCCC1 6042288 WPWLTAJFVBCRHO-UHFFFAOYSA-N 183.295 2.483 0 40 AEAB CCN1CCO[C@H](c2ccccc2)C1 31623768 RLMOVFUYZBCTKX-LBPRGKRZSA-N 191.274 2.080 0 40 AEAB COc1ccc2c(Cl)noc2c1 34745835 WPEIANAOXQFSGV-UHFFFAOYSA-N 183.594 2.490 0 40 AEAB C[n+]1ccc(/C=C\c2ccccc2)cn1 38182048 HFULMPDIZPVNFI-FPLPWBNLSA-N 197.261 2.077 0 40 AEAB Cc1cnc(Cl)cc1C 39050556 UIUDRIPPDPPWRR-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB in-vitro C1CCC([C@@H]2CCCNC2)C1 39090956 KUNYOMAMUNKINB-SNVBAGLBSA-N 153.269 2.176 0 40 AEAB Oc1ccc(F)cc1C(F)F 47203425 RZROIDZMOBRNND-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB Cc1cncc(NC(C)C)c1 79969349 CNFAXUIIMATHSZ-UHFFFAOYSA-N 150.225 2.210 0 40 AEAB NCC1(C(F)(F)F)CCCC1 82402651 AJIVTQZQKQUVOD-UHFFFAOYSA-N 167.174 2.068 0 40 AEAB CC(=O)OC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C 104125682 RCYQKGMUTZWWEY-DMLMCSCLSA-N 182.263 2.232 0 40 AEAB COc1ccccc1[C@@H]1C[C@@H]1[C@H](C)O 108350565 QZIMTWPCOQXIKJ-GDPRMGEGSA-N 192.258 2.180 0 40 AEAB O=N[C@H]1C=Cc2ccccc2C1=O 223813425 YLCSNYIJIUCHOM-VIFPVBQESA-N 173.171 2.031 0 40 AEAB CC(C)(C)N1N=C[C@@H]2C=CCC[C@@H]21 252484158 FQCSCKXXMITUBH-UWVGGRQHSA-N 178.279 2.421 0 40 AEAB Cc1cc(F)cc(CO)c1Cl 306832883 OTMPEPLRKJEOMJ-UHFFFAOYSA-N 174.602 2.280 0 40 AEAB in-vitro O=[N+]([O-])/C=C/C=C/c1ccco1 1731720 VVYPXKHTNVZRQI-NKZTZDQQSA-N 165.148 2.083 0 40 AEAB CCCNC(=O)C1CCCCC1 6274137 PAWUGNWSPGQABR-UHFFFAOYSA-N 169.268 2.093 0 40 AEAB CC(C)n1ncc2ccc(N)cc21 11757217 VIIFGRCMHZRVSF-UHFFFAOYSA-N 175.235 2.199 0 40 AEAB NC[C@@H]1C[C@H]1c1c(F)cccc1F 34893519 CXXJOCRJAABWDN-NKWVEPMBSA-N 183.201 2.027 0 40 AEAB CCc1cnn(-c2ccccc2)c1N 42413660 NQRSLLGEBCJYNF-UHFFFAOYSA-N 187.246 2.017 0 40 AEAB Cc1ccc(C[C@H](C)CN)cc1C 52946801 WWKQYQADNAZBBF-VIFPVBQESA-N 177.291 2.441 0 40 AEAB CSc1cc(C)c([C@@H](C)N)cn1 72223035 IAXIUQGXEPCOQF-SSDOTTSWSA-N 182.292 2.132 0 40 AEAB CCC(=O)c1c(F)cccc1OC 83137712 LRQNKCUGDAGVGF-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB CN[C@]1(C)[C@@H]2CC[C@H](C2)C1(C)C 100036957 IMYZQPCYWPFTAG-FXPVBKGRSA-N 167.296 2.421 0 40 AEAB world CCCc1ncc(C(=O)OCC)s1 142548049 XMCNMSAYSUPIOF-UHFFFAOYSA-N 199.275 2.272 0 40 AEAB C1CC(Oc2nc(C3CC3)ns2)C1 585652674 RVBGKDDBBBPOIN-UHFFFAOYSA-N 196.275 2.347 0 40 AEAB C[S@](=N)(=O)Cc1cccc(F)c1 1565504757 BMXXFFRNASYTAD-LBPRGKRZSA-N 187.239 2.002 0 40 AEAB C1=CCc2ccccc2C1 1637941 FUPIVZHYVSCYLX-UHFFFAOYSA-N 130.190 2.341 0 40 AEAB in-vitro CCOC(=O)N(C(C)C)C(C)C 1662518 LRJHYQLNLMGEPR-UHFFFAOYSA-N 173.256 2.262 0 40 AEAB CC[n+]1csc(-c2ccccc2)n1 1703423 OSFGQSUCKUNQPG-UHFFFAOYSA-N 191.279 2.118 0 40 AEAB CC[C@H]1CC[C@H](CC)C1=O 1758461 CIISROPQPGGRTG-YUMQZZPRSA-N 140.226 2.402 0 40 AEAB CN1CC[C@@H](c2ccccc2)C1 2391295 YDNBZEZHOYJIKQ-LLVKDONJSA-N 161.248 2.106 0 40 AEAB CC(C)C(=O)N1[C@@H](C)CCC[C@@H]1C 5529223 FHNBPJXOTXWUMB-UWVGGRQHSA-N 183.295 2.432 0 40 AEAB Nc1ccccc1OCC1CC1 16678005 CYXGZZBWPVAYOW-UHFFFAOYSA-N 163.220 2.058 0 40 AEAB in-vitro CC(C)(C)C1CCC(NN)CC1 19167550 PVVJJWYCXNXIKC-UHFFFAOYSA-N 170.300 2.055 0 40 AEAB in-vitro CCO[C@@H]1CCCCCC[C@H]1N 19258816 MSLJTLCLIZJEOU-NXEZZACHSA-N 171.284 2.073 0 40 AEAB CCC[C@@H](C)[C@@H]1CCCN1 20251807 IXCHPPILTWOTIC-BDAKNGLRSA-N 141.258 2.175 0 40 AEAB in-vitro CCc1ccc(SC)cn1 21304084 WAOVSAVQGMENDA-UHFFFAOYSA-N 153.250 2.366 0 40 AEAB CC(=O)CSC(C)(C)C 34545624 YGCXECLDZCQMNI-UHFFFAOYSA-N 146.255 2.107 0 40 AEAB in-vitro COC(=O)c1cnc2sccc2c1 35323039 LGMOLZCKSVYQNA-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB CN[C@H](C)CCc1cccc(OC)c1 38000998 YXMPBLCOCAZNQQ-SNVBAGLBSA-N 193.290 2.236 0 40 AEAB Cc1cc(CN2CCC(C)CC2)on1 40013571 UTXSOMZBYJJHOG-UHFFFAOYSA-N 194.278 2.215 0 40 AEAB CNc1ccc(Cl)c(C(=O)O)c1 41571901 PFYNWPASWFNCOT-UHFFFAOYSA-N 185.610 2.080 0 40 AEAB in-vitro CC(C)c1cccc(OC2CNC2)c1 42769933 MCDJBUDADKOVGP-UHFFFAOYSA-N 191.274 2.161 0 40 AEAB COc1ccc2nc(OC)sc2c1 45238168 BZSMHNSJWHZROM-UHFFFAOYSA-N 195.243 2.314 0 40 AEAB CCOC(=O)CCc1ccccc1C 51985852 UPWUNVDPYBAGNH-UHFFFAOYSA-N 192.258 2.491 0 40 AEAB Nc1cc(OC2CCCCC2)ccn1 72192457 HTXVZQZETSINFM-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB CC(C)c1cc(O)cc(C=O)c1 95710332 YZNLDOWUUMQMTN-UHFFFAOYSA-N 164.204 2.328 0 40 AEAB in-vitro CC(C)(C)c1cncc(C=O)c1 107456624 OTGYHWGVQQVLNM-UHFFFAOYSA-N 163.220 2.192 0 40 AEAB O=C1CCc2cc(Cl)cc(O)c21 238691827 SPHSTHMDYUGVKJ-UHFFFAOYSA-N 182.606 2.175 0 40 AEAB C[C@@]1(CF)[C@H]2CC[C@@]1(CF)C(=O)C2 242722754 XUAKXQHLGHEVBE-FXBDTBDDSA-N 188.217 2.301 0 40 AEAB CCCCCNCc1ccn(CC)n1 256054337 VXXPPRRFUWKDPM-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB CC1(CS(C)(=O)=O)CCCCC1 334545470 RBVGANXJLHWZAZ-UHFFFAOYSA-N 190.308 2.001 0 40 AEAB Fc1ccc(Cl)c(-n2ccnn2)c1 725242372 XXTFOQDJPKUADY-UHFFFAOYSA-N 197.600 2.060 0 40 AEAB CC[C@@H](Cc1ccccc1)C(=O)O 1764859 CYVVFWBKWGJMNQ-JTQLQIEISA-N 178.231 2.340 0 40 AEAB in-vitro COC(=O)[C@@]1(C)C=Cc2ccccc21 3848276 BKSCJMPAQQVXRE-LBPRGKRZSA-N 188.226 2.144 0 40 AEAB CC(=O)CC(=S)Nc1ccccc1 5283392 VUSNAHINYXHHFZ-UHFFFAOYSA-N 193.271 2.405 0 40 AEAB CCC(=O)Cc1ccc(F)cc1 32006360 ALPGFMGJBNXESD-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB CC[C@H](N)c1cccc(F)c1F 39951952 PRKPVGCHEHVENS-QMMMGPOBSA-N 171.190 2.375 0 40 AEAB O=C(O)Cc1ccc(C(F)F)cc1 44375540 BZFPRXKQMXOTCW-UHFFFAOYSA-N 186.157 2.251 0 40 AEAB in-vitro CN[C@@H]1CCC[C@@H]1C(C)(C)C 60716055 JLRGFRIGTQDSHN-DTWKUNHWSA-N 155.285 2.421 0 40 AEAB c1ccc(CNc2ccon2)cc1 62716547 JAGIRAOTQKWKSZ-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB CN[C@H](C)/C=C/c1cccc(OC)c1 70453141 KCUUKEVRORDISQ-QROSGCPLSA-N 191.274 2.316 0 40 AEAB NCC1(Cc2ccc(F)cc2)CC1 71497794 BMDRIRSWAMBAME-UHFFFAOYSA-N 179.238 2.107 0 40 AEAB in-vitro Cn1c(C=O)ccc1Cc1ccco1 75425635 HFPLYGYSAACHAU-UHFFFAOYSA-N 189.214 2.021 0 40 AEAB CCCCn1c(CC)ccc1CN 78405662 MUBZJEHWULOKKZ-UHFFFAOYSA-N 180.295 2.309 0 40 AEAB Nc1cc(F)c(OC(F)F)cc1F 82474208 SYNAGLVRLOJUJV-UHFFFAOYSA-N 195.115 2.148 0 40 AEAB in-vitro NC1(c2cc(Cl)ccc2F)CC1 83264422 IEKUEFOBQJYKHH-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB O=Cc1c(Cl)cnn1C1CCCC1 685936684 QBWDUNIXTKOMCR-UHFFFAOYSA-N 198.653 2.464 0 40 AEAB CCCc1ccc(C(=O)O)s1 2538531 GIKRNWSWBGWABK-UHFFFAOYSA-N 170.233 2.399 0 40 AEAB in-vitro CCC(F)CC 2581434 FBWYFZYJEAMPHJ-UHFFFAOYSA-N 90.141 2.145 0 40 AEAB N=C1CCCN1C1CCCCC1 8048460 IVPMLDDVRIHTEZ-UHFFFAOYSA-N 166.268 2.392 0 40 AEAB CN[C@H](C)CCc1ccc(OC)cc1 11631388 DZWSRSUTTSTGNU-SNVBAGLBSA-N 193.290 2.236 0 40 AEAB COC(=O)/C=C\C1CCCCC1 17287393 XKLAFWWDQPGTLE-FPLPWBNLSA-N 168.236 2.296 0 40 AEAB CC(C)(O)CCc1cccs1 25336351 BXDUZUOSPFRPLM-UHFFFAOYSA-N 170.277 2.452 0 40 AEAB COC(=O)c1cc2ccsc2cn1 30677832 UJWDXLCZHGRIDS-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB CN[C@H](CO)c1ccc(C(C)C)cc1 38121321 JZNUQDPZYLWKMF-GFCCVEGCSA-N 193.290 2.063 0 40 AEAB CN[C@@H]1CCc2ccc(F)cc21 42405189 FYOXGZLDDQGWBP-SNVBAGLBSA-N 165.211 2.032 0 40 AEAB CC[C@H](C)[C@@H]1CCCNC1 72208066 GZLCJTRHCRKLOQ-DTWKUNHWSA-N 141.258 2.032 0 40 AEAB Nc1cc(F)cc(OC(F)(F)F)c1 91252313 NLCVCBKAVVNGQB-UHFFFAOYSA-N 195.115 2.307 0 40 AEAB O=C1CCCc2c(Cl)ccnc21 95635341 MOZOIUMAPPVOBL-UHFFFAOYSA-N 181.622 2.254 0 40 AEAB in-vitro CCOc1cc(F)cc(C=O)c1 95731787 CWMKRMOJSUEPEG-UHFFFAOYSA-N 168.167 2.037 0 40 AEAB in-vitro O=C(O)C12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2F 115164156 ZNYYFXSOBGFHCN-IAACVSQYSA-N 198.237 2.235 0 40 AEAB CC[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711101 IWJVUZPUZFFRDB-KCJUWKMLSA-N 178.279 2.342 0 40 AEAB FC1(F)CCC[C@]2(CCNC2)C1 257832956 KFJBFGNJPGEYNS-QMMMGPOBSA-N 175.222 2.175 0 40 AEAB CSCCc1nc(C)oc1C 1563560 QWTQJJYBCFGVFP-UHFFFAOYSA-N 171.265 2.197 0 40 AEAB c1ccc2c(c1)N=NN1CCCO[C@H]21 1589054 JFNJIKUPMHVBDO-SNVBAGLBSA-N 189.218 2.420 0 40 AEAB COc1cccc(O[C@@H](C)C(C)=O)c1 3134304 VMULZYSJWXVFKN-VIFPVBQESA-N 194.230 2.052 0 40 AEAB CC(C)CC1OCC(C)(C)CO1 4429854 RFAYGPFPYDRRPU-UHFFFAOYSA-N 172.268 2.432 0 40 AEAB C[C@@H](O)CN1CCCCCCCC1 8618737 CKIDKQQLMZVMSH-LLVKDONJSA-N 185.311 2.023 0 40 AEAB CC(C)c1ccc2c(c1)CNCC2 11597008 ATSWFNCSCWWCIQ-UHFFFAOYSA-N 175.275 2.456 0 40 AEAB O=C1CSC(=O)N1C1CCCCC1 16137809 DSQBWGLXPDYHOC-UHFFFAOYSA-N 199.275 2.015 0 40 AEAB CNC/C(C)=C/c1ccccc1 19776887 BNPOQSIKPUBUEH-CSKARUKUSA-N 161.248 2.309 0 40 AEAB CCC(CC)n1nc(N)cc1C 54404750 XHIGIHCQYVCHOF-UHFFFAOYSA-N 167.256 2.135 0 40 AEAB in-vitro O=C1N[C@H](c2ccc(Cl)cc2)CO1 83965643 LJJKHOWGJBUWOY-QMMMGPOBSA-N 197.621 2.121 0 40 AEAB O=C(O)[C@@H]1CC[C@@H]1Cc1ccccc1 87924700 CGFKREIBVZFWPT-GHMZBOCLSA-N 190.242 2.340 0 40 AEAB CC[C@H](O)Cc1cc(C)cc(F)c1 96543556 IDMKSGFEICJPGN-NSHDSACASA-N 182.238 2.448 0 40 AEAB COc1cccc2c(N)c(C)cnc12 97053815 HNYJDSVTOYNOLT-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB in-vitro Cc1ccc(OC2CCCC2)nn1 146279668 MTNKGYHQAMGWCZ-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB CCCCN1CSCSC1 196452713 MQTQRLGSUFCIBC-UHFFFAOYSA-N 177.338 2.441 0 40 AEAB O=Cc1cc2cn[nH]c2cc1Cl 238555662 WOQTWEHJIORLPP-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB C1C[C@H]2C[C@H]3CCCN2[C@H]3C1 242648558 QZXWEASDKDYXCK-UTLUCORTSA-N 151.253 2.023 0 40 AEAB c1[nH]nc2c1C1CCC2CC1 575424363 KMHUIACJIPHSMU-UHFFFAOYSA-N 148.209 2.165 0 40 AEAB CCCCOC(=O)OC[C@H](C)F 1083809857 VDEDQXNAKUXISN-ZETCQYMHSA-N 178.203 2.298 0 40 AEAB Cc1ccc([C@@H](C)O)c(C)c1 2037280 DNHQUGRUHBFDFT-SECBINFHSA-N 150.221 2.357 0 40 AEAB in-vitro Fc1ccccc1OC(F)F 34627571 WNXSLMDVLZECHU-UHFFFAOYSA-N 162.110 2.427 0 40 AEAB CCCNc1ccc([C@H](C)N)c(C)n1 72224257 FBHXXAQXHHQZTE-QMMMGPOBSA-N 193.294 2.232 0 40 AEAB CC(C)n1ccc(Br)n1 72339553 GJVGXZORKKMNQY-UHFFFAOYSA-N 189.056 2.227 0 40 AEAB in-vitro CC(C)(C)c1ncc(CC(=O)O)s1 82416762 GFYMQPWUXFTPLA-UHFFFAOYSA-N 199.275 2.068 0 40 AEAB O=C(O)c1cc(F)c2ncccc2c1 82770061 KKAGDSDXDXTTMJ-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB COc1cccc(-c2ccno2)c1 83137517 FDZRTKRNZFFBEC-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB Cc1ccc([C@H]2CCC[C@@H]2O)nc1 85400048 SHPWTPANIQHNKH-KOLCDFICSA-N 177.247 2.018 0 40 AEAB O=C(O)c1ccc(-c2ccon2)cc1 95830380 FLVBDHVMFLJROU-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@H](N)C1 103348261 OBRPUNUGMSQVTE-OPRDCNLKSA-N 155.285 2.406 0 40 AEAB C[C@@]12CC[C@@H]3C[C@@H]1OC[C@@]32C 169797182 YYHDKTIFENWCAS-RGOKHQFPSA-N 152.237 2.212 0 40 AEAB Cc1ccc(OCC2CCCC2)nn1 585652019 UQCGQDDRHPZTDX-UHFFFAOYSA-N 192.262 2.354 0 40 AEAB C[C@H]1Cc2c(O)ccc(Cl)c2O1 616567684 PKKINIAZCHVSLH-YFKPBYRVSA-N 184.622 2.369 0 40 AEAB C[S@@](=N)(=O)Cc1ccccc1F 1565504827 OKFSQHQNVULZPK-GFCCVEGCSA-N 187.239 2.002 0 40 AEAB O[C@@H]1CCCC[C@@H]1c1ccccn1 167456 FXDOJMNHOBMMAH-MWLCHTKSSA-N 177.247 2.100 0 40 AEAB O=C(O)/C=C/c1ccc(O)c(Cl)c1 2504928 VOTXWNQLOVWHNB-DUXPYHPUSA-N 198.605 2.143 0 40 AEAB in-vitro C[C@@H]1C[C@@H](OCCO)CC(C)(C)C1 4691846 LXCLHHUGNSIGJH-NXEZZACHSA-N 186.295 2.210 0 40 AEAB Oc1ccc(/C=C/c2ccccc2)nn1 8666975 KQZVCMCKJNRGRG-VOTSOKGWSA-N 198.225 2.353 0 40 AEAB Cc1ccc(CC[C@H](C)N)cc1 9280625 IOXFPJGJBFBIRQ-JTQLQIEISA-N 163.264 2.275 0 40 AEAB CNc1nc(-c2ccccc2)ns1 13672145 JDQNWJATWCEAPQ-UHFFFAOYSA-N 191.259 2.247 0 40 AEAB C1CCC(CO[C@H]2CCCNC2)CC1 14631541 QLDHYPFOYMHZCA-LBPRGKRZSA-N 197.322 2.335 0 40 AEAB CC(F)(F)COCC(C)(F)F 17401695 CEWWDMBCEQCJND-UHFFFAOYSA-N 174.137 2.313 0 40 AEAB CC(C)CCNNCCC(C)C 19167485 JXNGSBXJYUTFET-UHFFFAOYSA-N 172.316 2.173 0 40 AEAB Cc1cccc(-n2cccc2CN)c1 23993747 UJOSJJHGSHJKPD-UHFFFAOYSA-N 186.258 2.244 0 40 AEAB CCOC(=O)/C=C/C=C(C)C 26719326 WANQTLPABDXASE-FNORWQNLSA-N 154.209 2.072 0 40 AEAB CC[C@@H](O)c1cc(OC)ccc1OC 32009346 HNTMARCMBGCYEC-SNVBAGLBSA-N 196.246 2.147 0 40 AEAB Cc1cccc2ocnc12 34091063 VATOOGHIVDLALN-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB in-vitro CC(C)C[C@@H]1CCC(=O)C1 34477603 HVLJAVCVDGMFKX-QMMMGPOBSA-N 140.226 2.402 0 40 AEAB in-vitro CSc1ncnc2sccc12 39192710 BIPMZEADPPHPSP-UHFFFAOYSA-N 182.273 2.413 0 40 AEAB O=C(O)CC1(c2ccc(F)cc2)CC1 41206588 OPGUVEPCGSCFOR-UHFFFAOYSA-N 194.205 2.332 0 40 AEAB CC(C)(C)c1cccc(C(=O)O)n1 72190637 RQSBFPLFUAQEDT-UHFFFAOYSA-N 179.219 2.077 0 40 AEAB CSc1nc2cnccc2s1 84225462 GQRXKRXOLVOTMQ-UHFFFAOYSA-N 182.273 2.413 0 40 AEAB Cc1ccc([C@@H]2CCCC[C@H]2O)nc1 85400081 STHBATOZMFFLHB-CMPLNLGQSA-N 191.274 2.409 0 40 AEAB CC1(C)Cc2ccccc2N1 95642485 RXCOLBXGORCBMP-UHFFFAOYSA-N 147.221 2.433 0 40 AEAB Cc1ccccc1N=S(C)(C)=O 521401684 ZZLOCALJFYRFRU-UHFFFAOYSA-N 183.276 2.354 0 40 AEAB CC(C)C(=O)N1C[C@H](C)C[C@@H](C)C1 302178 UGPMWMKPQONUHI-NXEZZACHSA-N 183.295 2.147 0 40 AEAB O=C1OCc2cc(-n3cccc3)ccc21 1431528 HUMLXXZVIXMUHE-UHFFFAOYSA-N 199.209 2.148 0 40 AEAB CC(C)[C@@H]1CCCC[C@@H]1O 1640838 IXVGVVQGNQZQGD-IUCAKERBSA-N 142.242 2.194 0 40 AEAB in-vitro COc1ccc(C[C@H](C)[C@@H](C)O)cc1 1656079 BCPWQCRAQGOZHO-VHSXEESVSA-N 194.274 2.255 0 40 AEAB C/C=C/c1ccc(O)cc1 1696959 UMFCIIBZHQXRCJ-NSCUHMNNSA-N 134.178 2.425 0 40 AEAB biogenic,in-vitro CC(C)(Oc1ccccc1F)C(=O)O 8730711 QZKDJMZKAILCIA-UHFFFAOYSA-N 198.193 2.068 0 40 AEAB OCc1ccc(-c2ccccc2)nc1 12370166 RXXIVABOKBNIEI-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB COc1ccccc1O[C@H](C)C(C)=O 17380350 DBTYWRAXNNPPMV-SECBINFHSA-N 194.230 2.052 0 40 AEAB CCc1cc(Cl)nc(CC)n1 36755694 NLUQKSBLKAPEDE-UHFFFAOYSA-N 170.643 2.255 0 40 AEAB CCc1cc(OCCN)ccc1Cl 37024322 AHFWCXRMZYYFOX-UHFFFAOYSA-N 199.681 2.240 0 40 AEAB C[C@H]1c2ccccc2C[C@@H]1C(=O)O 39212714 IHSLASJHLBMFJC-XVKPBYJWSA-N 176.215 2.047 0 40 AEAB Nc1ccc(-c2cnc3n2CCC3)cc1 40539092 RRMMCGMXQHDGEE-UHFFFAOYSA-N 199.257 2.079 0 40 AEAB Cc1c(F)cccc1CCCN 44280944 QXOKCIICKSWPLU-UHFFFAOYSA-N 167.227 2.025 0 40 AEAB O[C@@H]1CCCC[C@H]1c1cccnc1 53751425 OIYALRNKMPRASO-WDEREUQCSA-N 177.247 2.100 0 40 AEAB Cc1ccc(C(=O)C2CC2)c(N)c1 67802454 VOFSABPHMBMIJN-UHFFFAOYSA-N 175.231 2.170 0 40 AEAB OCCCCc1cccc(F)c1F 70769963 DLDWWTSHYRGAJC-UHFFFAOYSA-N 186.201 2.280 0 40 AEAB Nc1nccc2ccc(Cl)cc12 71482600 DFEHRRKQQUUOEG-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB CCOC(=N)c1ccc(O)cc1Cl 228971587 RGENQRVHZMXUGI-UHFFFAOYSA-N 199.637 2.407 0 40 AEAB C[C@H]1CN=C(c2ccc(N)cc2)S1 1610431 COJYDXNYFIVGFV-ZETCQYMHSA-N 192.287 2.151 0 40 AEAB COc1cc(F)cc2[nH]ccc12 14983364 UTYWJOYRVOVQDB-UHFFFAOYSA-N 165.167 2.316 0 40 AEAB in-vitro Nc1cc(Cl)c(O)c2ncccc12 22124273 SGTCJELVYQFTNX-UHFFFAOYSA-N 194.621 2.176 0 40 AEAB CCCCc1cc(Cl)ncn1 26420708 BNIWMFWYHDFCKZ-UHFFFAOYSA-N 170.643 2.473 0 40 AEAB CC[C@H](C)c1noc(N)c1C 36937142 GTMPHBGQAMVSEI-YFKPBYRVSA-N 154.213 2.079 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2CN)cc1 41167684 LHTPQIPFVUFAOJ-QWRGUYRKSA-N 161.248 2.057 0 40 AEAB Nc1ccc(C(=O)C2CCC2)cc1 70041788 LXTHVGZRVLIZPN-UHFFFAOYSA-N 175.231 2.252 0 40 AEAB in-vitro NCC1(c2ccc(F)cc2F)CCC1 82737722 VTBLAEJXTVPEKJ-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB CC(=O)c1ccc(OC2CC2)cc1 95709793 WUSVCGAFPZGYLO-UHFFFAOYSA-N 176.215 2.430 0 40 AEAB CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@@H]1C2 100007248 ZATXHTCUZAWODK-RKDXNWHRSA-N 195.262 2.182 0 40 AEAB C[C@H](N)[C@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 101191447 CRBXGHPKJQFTOK-IQMQYZSSSA-N 179.307 2.406 0 40 AEAB Cc1ccc(OC2CCCCC2)nn1 147543820 YUNADZCXLZHLHY-UHFFFAOYSA-N 192.262 2.497 0 40 AEAB O=C1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 226980323 BYLLPDFBHUIPKF-JBDRJPRFSA-N 150.221 2.012 0 40 AEAB in-vitro Cc1ccc([S@@](C)(=N)=O)cc1C 256053968 UJWPRSQSHOXBTK-LBPRGKRZSA-N 183.276 2.339 0 40 AEAB CN1CCCC[C@@H]1c1cccnc1 517558 WHAIHNKQZOMXJJ-LLVKDONJSA-N 176.263 2.238 0 40 AEAB biogenic,in-vitro CCCC[C@H](O)C(F)(F)Cl 2045671 BGPCSYJHVZXSTP-YFKPBYRVSA-N 172.602 2.369 0 40 AEAB CCCCc1ccc(C(=N)N)cc1 2599270 QBXVSDIRVLEZRX-UHFFFAOYSA-N 176.263 2.313 0 40 AEAB in-vitro O=Cc1c(F)cccc1N1CCCC1 3886927 GCJAQWVHRQAPGF-UHFFFAOYSA-N 193.221 2.238 0 40 AEAB in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1N 4300889 RBMUAGDCCJDQLE-OPRDCNLKSA-N 155.285 2.406 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@@H]1C(=O)C2 4787699 DOCLMTQMWGMALI-NKWVEPMBSA-N 138.210 2.012 0 40 AEAB in-vitro CC(C)(CNc1ccccc1)C(=O)O 8702828 FQQNYVJSEVXVEA-UHFFFAOYSA-N 193.246 2.209 0 40 AEAB S=c1[nH][n+](-c2ccccc2)cs1 11536275 OPXCBFOASVBVLC-UHFFFAOYSA-O 195.292 2.082 0 40 AEAB Cc1cccc(N)c1C1CC1 18344688 JUWPGNCVYJUDLF-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB c1ccc2c(c1)CCN1CCC[C@@H]21 29242417 UFFWABKYFLFHDG-LBPRGKRZSA-N 173.259 2.380 0 40 AEAB Cc1cc(CN2CCCC[C@@H]2C)on1 40013573 OHZQMYKXUKUHGL-JTQLQIEISA-N 194.278 2.357 0 40 AEAB CC(C)(C)C(=O)[C@H]1CCCCC1=O 43651229 PSKHBOYPKJSALS-QMMMGPOBSA-N 182.263 2.361 0 40 AEAB in-vitro CCc1nc2cc(N)cc(C)c2o1 62498612 JDRGPFALIICGPT-UHFFFAOYSA-N 176.219 2.281 0 40 AEAB CC[C@H](OC)c1ccc(C(=O)O)o1 62702054 YXAHZTRQQSOWEC-LURJTMIESA-N 184.191 2.075 0 40 AEAB CC(=O)c1cc(C=O)cn1C(C)C 78404343 CHCJLMJQZRJGRD-UHFFFAOYSA-N 179.219 2.084 0 40 AEAB COc1cccc2oc(C(=O)O)cc12 82389156 JDGOMFYYKYOPFZ-UHFFFAOYSA-N 192.170 2.140 0 40 AEAB C[C@@H](N)COCc1cccc(Cl)c1 82531296 XIKOJNDGYKBZPJ-MRVPVSSYSA-N 199.681 2.204 0 40 AEAB Cc1nc(-c2cnc(N)s2)cs1 306975844 ABQDQHMWVCPVPH-UHFFFAOYSA-N 197.288 2.157 0 40 AEAB CC[C@@H](C)OC[C@@H](C)F 1083806331 JTGLOSYRKNDLMN-RNFRBKRXSA-N 134.194 2.160 0 40 AEAB Cn1cnc(-c2ccccc2)c1 3844477 KTGYDKACJATEDM-UHFFFAOYSA-N 158.204 2.087 0 40 AEAB CC(=O)C1(C(=O)c2ccccc2)CC1 6562801 CXGABAPZPANLJE-UHFFFAOYSA-N 188.226 2.239 0 40 AEAB CCC[C@@H](CC)OC(C)=O 16637432 RTIAQOLKVLAEAU-MRVPVSSYSA-N 144.214 2.128 0 40 AEAB c1ccc(CCNc2cn[nH]c2)cc1 35764020 FARNVFMNMTWOJR-UHFFFAOYSA-N 187.246 2.064 0 40 AEAB COc1cc(N)c(Cl)cc1C(C)=O 38482265 BFJWCRGCFOZETK-UHFFFAOYSA-N 199.637 2.133 0 40 AEAB Fc1cc2c(cc1Cl)NCC2 38530176 RVYDZMQIYQISAU-UHFFFAOYSA-N 171.602 2.447 0 40 AEAB CC(=O)c1cccc(F)c1C 39069839 XVVKIGRXVZJHKA-UHFFFAOYSA-N 152.168 2.337 0 40 AEAB O[C@@H]1CCCOc2c(F)cccc21 62566857 QSNJRSCASWPUDK-SECBINFHSA-N 182.194 2.032 0 40 AEAB in-vitro O=C(O)[C@@H]1CC12CCC(F)(F)CC2 98213751 HWDQLQCPHNGWIW-LURJTMIESA-N 190.189 2.287 0 40 AEAB in-vitro OC12C[C@@H]3C[C@@H](C1)CC(Cl)(C3)C2 100022505 QUHCTPODJFWZRX-LGUIWLBCSA-N 186.682 2.309 0 40 AEAB Fc1cc(Cl)cc2[nH]cnc12 238593584 PBUDBUDKLDAXKS-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB F[C@H]1CCC[C@@H]1Nc1nccs1 585385927 LETVUIGJZVFTDI-BQBZGAKWSA-N 186.255 2.446 0 40 AEAB CC(=O)N[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1318910 PNZAEYAVGJMPAY-JBLDHEPKSA-N 195.306 2.337 0 40 AEAB CC(C)C1(C(C)C)OC[C@H](C)O1 2044508 QOIMSVTVRDBPIM-VIFPVBQESA-N 172.268 2.430 0 40 AEAB CCc1n[nH]c(N)c1-c1ccccc1 18168545 CXZWOBWWNRMXCN-UHFFFAOYSA-N 187.246 2.221 0 40 AEAB in-vitro CC[C@@H](C)n1ccc(C=O)c1 20154835 OZNSXTSOKGIDBG-MRVPVSSYSA-N 151.209 2.272 0 40 AEAB CC(C)Nc1ccc(F)cc1N 20381490 XAJNISZBIJDONJ-UHFFFAOYSA-N 168.215 2.228 0 40 AEAB in-vitro Cc1cc(C)c2c(c1)NCC2 32627300 ZDTVMIZTUFHUPF-UHFFFAOYSA-N 147.221 2.271 0 40 AEAB in-vitro N[C@@H](Cc1ccccc1)c1ccccn1 33966290 UVVZCVILTRYDBS-LBPRGKRZSA-N 198.269 2.324 0 40 AEAB O[C@@H]1CCC[C@H]1Oc1ccccc1F 37695366 GJCBKPOZMVMEJP-MWLCHTKSSA-N 196.221 2.118 0 40 AEAB CC[C@H](C)N[C@@H](CO)c1ccccc1 38116345 VRNCZIFXNYZBBD-JQWIXIFHSA-N 193.290 2.108 0 40 AEAB CC[C@H](C)Nc1ccc(CCO)cc1 40737651 XJKWCRQBPIXTHN-JTQLQIEISA-N 193.290 2.432 0 40 AEAB CCC[C@H](C(=O)NC)c1ccccc1 48353888 URRYJJRIINDPLY-NSHDSACASA-N 191.274 2.316 0 40 AEAB CCCCOCCCF 166999699 QBXOEUKLOQUDDA-UHFFFAOYSA-N 134.194 2.163 0 40 AEAB CCC[C@@H](O)c1ccco1 226198 TVQMAUXIXMFXKW-SSDOTTSWSA-N 140.182 2.113 0 40 AEAB CCOC(=O)Oc1cccc(C=O)c1 1585698 OMORBSHREBRXKO-UHFFFAOYSA-N 194.186 2.034 0 40 AEAB COc1ccccc1[C@@H]1C[C@H]1[C@@H](C)O 20392005 QZIMTWPCOQXIKJ-MIMYLULJSA-N 192.258 2.180 0 40 AEAB C1=CC[C@@]2(CC1)CCCO2 39476979 NJNWTZBTAYSXRE-SECBINFHSA-N 138.210 2.276 0 40 AEAB C[C@@]1(c2cccs2)C[C@H]1CO 70453205 AHNKKXRVSXWORG-IONNQARKSA-N 168.261 2.018 0 40 AEAB NCCO[C@H](c1ccccc1)C1CC1 71505862 KUGRVCVJUHWYPQ-GFCCVEGCSA-N 191.274 2.113 0 40 AEAB CC(C)(C)c1cncc(C(=O)O)c1 95829941 LFFKLILKZSVRJV-UHFFFAOYSA-N 179.219 2.077 0 40 AEAB O=Nc1c(O)nc2ccccc2c1O 100775788 QOWGKOOAVPYSPT-UHFFFAOYSA-N 190.158 2.044 0 40 AEAB Oc1cc(F)ccc1OCC(F)F 169795937 IAMOOALCMPWZQY-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB CC(=O)c1ccc(N)c(C)c1Cl 199544024 QHBHCKXGHYLBMA-UHFFFAOYSA-N 183.638 2.433 0 40 AEAB O=C(O)c1[nH]ccc1-c1ccsc1 1772714932 HYGNOGUOYOLUEQ-UHFFFAOYSA-N 193.227 2.441 0 40 AEAB COc1ccccc1NC(=O)C(C)C 29800 QQWSAAPKMNOLQL-UHFFFAOYSA-N 193.246 2.290 0 40 AEAB c1cnc(-c2ccsc2)nc1 334262 JSZNHWCHEOFXAY-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB O=C1CC[C@H]2CCC[C@@H]2C1 1571253 FSUBUYXKSKDDHL-HTQZYQBOSA-N 138.210 2.156 0 40 AEAB CCC[N+]1=C[C@H](C)C[C@H](C)C1 1662139 UQJLKGSFWNNCRU-ZJUUUORDSA-N 154.277 2.156 0 40 AEAB CC(C)c1ccc(NC(N)=O)cc1 2382702 ABBKOIZWGCVCKE-UHFFFAOYSA-N 178.235 2.301 0 40 AEAB in-vitro C[C@H](CC(=O)O)c1ccccc1F 20259958 FZHRPUPPBOTOHE-SSDOTTSWSA-N 182.194 2.404 0 40 AEAB in-vitro COc1ccc([C@@H]2C[C@H]2[C@@H](C)N)cc1 20391963 JPCICFQEDATLIX-ZHAHWJHGSA-N 191.274 2.146 0 40 AEAB Cc1ccc2c(c1)SCCC(=O)N2 34160141 DKKQPFYKKGRYHN-UHFFFAOYSA-N 193.271 2.429 0 40 AEAB in-vitro CC(C)(C)[C@]1(O)C=CCC1 39038138 QFYNVNROKGZOFZ-VIFPVBQESA-N 140.226 2.114 0 40 AEAB CCCC[C@@H]1CCC[C@@H]1N 42397744 SKBPHDIPQLGWNR-BDAKNGLRSA-N 141.258 2.304 0 40 AEAB in-vitro Cc1cc(C)cc(CCCO)c1 44396183 RLPZDEQVPRDTSP-UHFFFAOYSA-N 164.248 2.228 0 40 AEAB C[C@H](O)c1cnc(C2CC2)s1 54160722 BALRIMIFBQQXDG-YFKPBYRVSA-N 169.249 2.074 0 40 AEAB CC[C@@H](COC)NC1CCCCC1 70623613 FQHHKIGGWXFIPM-JTQLQIEISA-N 185.311 2.334 0 40 AEAB Clc1ccc(C2=NCCC2)cn1 72211436 BEJXXKINTOWJFP-UHFFFAOYSA-N 180.638 2.318 0 40 AEAB Nc1ccsc1-c1cccnc1 74307885 CFLNQSXQOBPVDV-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB C[C@@H](O)C1(c2cccc(F)c2)CC1 84335435 MGQVSUDOIWBIJT-MRVPVSSYSA-N 180.222 2.238 0 40 AEAB CC(C)Oc1cc(N)cc(Cl)n1 91364264 APVFZEIHRHIKLE-UHFFFAOYSA-N 186.642 2.104 0 40 AEAB CC1(C)Cc2ccccc2[C@H]1N 107400719 AMXLKYKDVPIGTQ-SNVBAGLBSA-N 161.248 2.269 0 40 AEAB CSc1nc(O)cc(C2CCC2)n1 108342156 FFGRCSMPFMFJDL-UHFFFAOYSA-N 196.275 2.172 0 40 AEAB NC1=C(c2ccc(F)c(F)c2)C1 1560407452 FPMHWFOSAHDKOK-UHFFFAOYSA-N 167.158 2.038 0 40 AEAB COc1ccc([C@H]2C[C@@H]2C(C)=O)cc1 1403440 CIFHCHHNJJMKPJ-VXGBXAGGSA-N 190.242 2.388 0 40 AEAB in-vitro Cc1[nH]c(C)c2c(=O)ccsc12 1609971 UKEBKSNCMPFXES-UHFFFAOYSA-N 179.244 2.206 0 40 AEAB CC(=O)N1CC[C@H](c2ccccc2)C1 11638208 PKDMFMGVFKWHRB-LBPRGKRZSA-N 189.258 2.022 0 40 AEAB CCOc1ccc([C@H]2CCNC2)cc1 19785215 WXOCGTLGPRLLHL-NSHDSACASA-N 191.274 2.162 0 40 AEAB Cc1cc(/C=C\C(=O)O)c(C)s1 33380894 VZNBEDGEIDMSMU-ARJAWSKDSA-N 182.244 2.463 0 40 AEAB COc1cc(C)ccc1[C@@H](C)O 37180230 HHALPRVTSRTBPP-MRVPVSSYSA-N 166.220 2.057 0 40 AEAB in-vitro Cc1cc(F)cc(CCC(=O)O)c1 38530039 SEUXGGXOPIWHGW-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB O=[S@@](O)c1csc2ccccc12 78287115 JPTDJFAVTPWQOE-UHFFFAOYSA-N 198.268 2.482 0 40 AEAB CCCC[C@H](C(=O)O)C1CC1 78501726 IOUOMCFNGAEUAS-QMMMGPOBSA-N 156.225 2.287 0 40 AEAB C[C@@]1(Cc2ccccc2)CCCN1 84248167 XQGZBKZGCLUJKN-LBPRGKRZSA-N 175.275 2.371 0 40 AEAB in-vitro CS[C@@H]1C(=O)Nc2ccccc21 104202104 JTNQDMOMSQTYFZ-QMMMGPOBSA-N 179.244 2.043 0 40 AEAB CC(C)Cc1coc([C@H]2CCCN2)n1 257840213 BKVAXZAFOTUASM-SNVBAGLBSA-N 194.278 2.298 0 40 AEAB CC(=O)Oc1ccc(F)cc1Cl 152787 CTWQBKXPINCJIX-UHFFFAOYSA-N 188.585 2.404 0 40 AEAB C[C@H]1Oc2c(C(=O)O)cccc2[C@H]1C 4100637 NDHRSRDLHFRGSK-NKWVEPMBSA-N 192.214 2.269 0 40 AEAB in-vitro O=C(O)/C=C/c1ccc(Cl)o1 4205224 RVLDLKQBAJBUGU-DUXPYHPUSA-N 172.567 2.031 0 40 AEAB CCc1csc([C@@H]2CCCNC2)n1 11632021 SWUGCEILUDUOHI-MRVPVSSYSA-N 196.319 2.173 0 40 AEAB in-vitro Cc1ccc([C@H](C)CN)cc1 19726052 OSYBUIYEZRXUGS-SECBINFHSA-N 149.237 2.057 0 40 AEAB in-vitro CCOc1ccc(C(=O)O)cc1C 22250578 TXBBASAAFCRUQU-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB in-vitro C[C@@H]1CCc2ccccc2[C@@H]1N 34277064 UOTBRMOSRTZZGB-LDYMZIIASA-N 161.248 2.269 0 40 AEAB in-vitro Oc1ccc(NCC2CC2)cc1 37132194 OYQYPHZHTCHGER-UHFFFAOYSA-N 163.220 2.214 0 40 AEAB Cc1cc(C)c2c(n1)CCCC2=O 39200158 DASHRGLAWNGDDD-UHFFFAOYSA-N 175.231 2.217 0 40 AEAB in-vitro Cc1ccc2c(c1)CC[C@H]2C(=O)O 58518912 BNIJFBKRRIVWKC-SNVBAGLBSA-N 176.215 2.109 0 40 AEAB CSc1cccc(F)c1C(=O)O 59526838 DWQAFIDDWAYLJW-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB in-vitro CN1CCC[C@@H]1c1ccc(S)nc1 72216986 YFBDYNOXUXUTKG-SECBINFHSA-N 194.303 2.137 0 40 AEAB CC[C@@H](O)c1ccc(NC2CC2)nc1 72225699 XGOWUWVEJVBSGJ-SNVBAGLBSA-N 192.262 2.099 0 40 AEAB Cc1cc([C@@H](C)O)cnc1Cl 72225860 RHXBBKBHWLKUGY-ZCFIWIBFSA-N 171.627 2.097 0 40 AEAB NCCCCc1c(F)cccc1F 78782570 XJJHXNQDSOGYMS-UHFFFAOYSA-N 185.217 2.246 0 40 AEAB COc1cccc(F)c1[Si](C)(C)C 196227571 GLWVOZKHDQSWTD-UHFFFAOYSA-N 198.313 2.380 0 40 AEAB Cc1cc(CN)cc(C)c1Cl 205458963 ULMASZBMUPFHKY-UHFFFAOYSA-N 169.655 2.416 0 40 AEAB Cc1c[nH]c2ccnc(F)c12 953047213 DWPHVRGEQJOCHG-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCSCC(C)C 2389864 OIRKGXWQBSPXLQ-UHFFFAOYSA-N 118.245 2.396 0 40 AEAB COC1=CCCCC1 5701055 HZFQGYWRFABYSR-UHFFFAOYSA-N 112.172 2.091 0 40 AEAB in-vitro C[C@@H](N)c1ncc(-c2ccccc2)o1 11587047 ZMYNPJZRCCAZCT-MRVPVSSYSA-N 188.230 2.361 0 40 AEAB in-vitro CCc1ccc([C@@H](C)O)cc1 12506395 HZFBZEOPUXCNHK-MRVPVSSYSA-N 150.221 2.302 0 40 AEAB in-vitro CN(Cc1ccccc1)C(=O)C1CC1 12979451 GVQHURNNKULXCE-UHFFFAOYSA-N 189.258 2.055 0 40 AEAB O=C(O)c1ccsc1-n1cccc1 15524859 HGVFZWBIJVXWGG-UHFFFAOYSA-N 193.227 2.237 0 40 AEAB CC(C)(N)[C@H](O)c1ccc(Cl)cc1 19684231 LAYFAMLFEOTQRU-SECBINFHSA-N 199.681 2.111 0 40 AEAB NC[C@H](c1ccccc1)C1CC1 19726171 YJFNTOKQVRSFQZ-LLVKDONJSA-N 161.248 2.139 0 40 AEAB in-vitro COc1cc(C)c(Cl)cc1C=O 39424724 QIFCXAISIRTSGA-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB CNCc1ccc(C2CC2)cc1 40539216 NAMKXZMOGQDBQN-UHFFFAOYSA-N 161.248 2.283 0 40 AEAB CN[C@H]1CCCCC[C@@H]1OC(C)C 49894767 GGNYZPQYMFANGA-QWRGUYRKSA-N 185.311 2.332 0 40 AEAB Nc1ccc(F)cc1C1CC1 52886437 VYZFBDMDLZPLCQ-UHFFFAOYSA-N 151.184 2.285 0 40 AEAB C[C@H](N)c1ccc(Cl)cc1F 62785922 SDXKAEMBENYOFO-YFKPBYRVSA-N 173.618 2.499 0 40 AEAB CCOc1ncc([C@@H](O)CC)cc1C 72222093 GGOXEQLLLOZULG-JTQLQIEISA-N 195.262 2.232 0 40 AEAB Nc1ccc(Cl)c(OCCF)c1 87774152 VWILPCZIQWTVRZ-UHFFFAOYSA-N 189.617 2.271 0 40 AEAB Cc1c(F)ccnc1Cl 95933240 SWOJKEOUUVBMBA-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB in-vitro CC1(C)CC(N)CC1(C)C 104571851 IJGKODCBRRQBCG-UHFFFAOYSA-N 141.258 2.160 0 40 AEAB CCc1cc(C(=O)O)c2n1CCCC2 218298825 IINGPYKQMVQMIV-UHFFFAOYSA-N 193.246 2.085 0 40 AEAB CC[C@H]1N[C@@H](C)Cc2[nH]ccc21 223708712 WLPLOGZYKCBALW-IONNQARKSA-N 164.252 2.000 0 40 AEAB Cc1ccc([C@H](C)O)c(C)c1 1719224 DNHQUGRUHBFDFT-VIFPVBQESA-N 150.221 2.357 0 40 AEAB in-vitro COc1ccccc1-c1ccno1 2548502 DPPFYBGCJJBZEH-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB C[C@H]1CC[C@H](CO)[C@H](C)C1 4365434 DGEPZINOUXMMAS-DJLDLDEBSA-N 142.242 2.051 0 40 AEAB Fc1ccc([C@H]2N=NNC2=S)cc1 4754115 RYOSNQYTLDYRJP-SSDOTTSWSA-N 195.222 2.165 0 40 AEAB CNCCCc1cccc(Cl)c1 19785242 WRGBEJBVJXBDKV-UHFFFAOYSA-N 183.682 2.492 0 40 AEAB COCCN[C@H](C)c1ccccc1C 19881581 MSFHYOREVFFHSM-LLVKDONJSA-N 193.290 2.292 0 40 AEAB CN[C@H](C)c1ccccc1C 21954766 ZQVYRJXZAWZERP-SECBINFHSA-N 149.237 2.275 0 40 AEAB in-vitro C[C@@H]1CC[C@@H](C)C(=O)C1 32156850 LUGFNAYTNQMMMY-RNFRBKRXSA-N 126.199 2.012 0 40 AEAB in-vitro COC(=O)c1ccc(Cl)c(N)c1C 39169084 GRLIJZQYYIKCEQ-UHFFFAOYSA-N 199.637 2.017 0 40 AEAB in-vitro CCn1cnc(-c2ccc(O)cc2)c1 39309061 LWUBUIZJWIQUSQ-UHFFFAOYSA-N 188.230 2.276 0 40 AEAB in-vitro CCc1ccccc1[C@@H]1C[C@H]1N 52204929 JKDFNNVANGLDOB-WDEREUQCSA-N 161.248 2.064 0 40 AEAB CNC[C@H]1C[C@@H]1c1ccccc1C 54588550 GWIMBWVQLUSUPC-PWSUYJOCSA-N 175.275 2.318 0 40 AEAB c1ccc2oc(-n3ccnc3)nc2c1 70162741 LMEKBKSSDFPZBQ-UHFFFAOYSA-N 185.186 2.014 0 40 AEAB CNC/C=C/c1c(F)cccc1F 70452987 MWONFECLLKBDJH-ONEGZZNKSA-N 183.201 2.197 0 40 AEAB CCCOc1ccc2c(c1)CCNC2 70622185 KLIFEOWIBMQNNT-UHFFFAOYSA-N 191.274 2.121 0 40 AEAB in-vitro Cc1ccc([C@H]2CCCN(C)C2)nc1 72381233 KDZNERCGIPAJIP-NSHDSACASA-N 190.290 2.199 0 40 AEAB CCCOCc1cccc(C=O)c1 95738634 LRQHUVSUJCYZGD-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB CC(C)(C)[C@@H]1CNC[C@@H](C(C)(C)C)O1 101247279 MUUOKUTZQUUSRD-UWVGGRQHSA-N 199.338 2.436 0 40 AEAB Cc1ccc(O[C@@H]2CC[C@H]2O)c(C)c1 704023725 IUWNCYMNSXUXJJ-ZYHUDNBSSA-N 192.258 2.206 0 40 AEAB c1cnc2c(c1)[nH]c1cccnc12 331558 SSCWVEDEMZHGGT-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB CC(C)(C)N(O)C(C)(C)C 409315 JQDZCJWPDXZTEW-UHFFFAOYSA-N 145.246 2.275 0 40 AEAB CC[C@@H]1CCCC(=O)C1 1577375 IEVRHAUJJJBXFH-SSDOTTSWSA-N 126.199 2.156 0 40 AEAB in-vitro COc1cccc([C@H](C)CC(=O)O)c1 2048520 XDMVUTYPFLYVOH-MRVPVSSYSA-N 194.230 2.273 0 40 AEAB in-vitro Fc1cc(F)cc(-c2cc[nH]n2)c1 2548515 BQKVDGFQKMRCGT-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB C[C@@H]1CCC[C@H](CC(N)=O)CC1 4691790 FTLIHYMVFALFGD-BDAKNGLRSA-N 169.268 2.078 0 40 AEAB Cc1c[nH]c2c(C(=O)O)cccc12 8300482 FLCBUIYSIBOIML-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB Cc1cc(N)cc2[nH]ccc12 14984636 ZYAFKHGCCIVCQZ-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB in-vitro Cc1ccccc1[C@H]1CCNC1 19785198 XPZIJQMOVSHKOL-JTQLQIEISA-N 161.248 2.072 0 40 AEAB in-vitro COC[C@H](C)N[C@@H](C)c1cccs1 19904625 SYGXRDNHMVQHCH-IUCAKERBSA-N 199.319 2.434 0 40 AEAB COc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)N 20392010 JDWXHVHRWUWYGK-IEBDPFPHSA-N 191.274 2.146 0 40 AEAB ON[C@H](c1ccccc1)C1CC1 35572172 QBWHVNIHINKZRF-SNVBAGLBSA-N 163.220 2.117 0 40 AEAB CC[C@@H](O)c1ccc(N(C)C)cc1 38350467 FRDORHHXSGBNCP-LLVKDONJSA-N 179.263 2.196 0 40 AEAB CC(=O)CCc1ccc(O)c(F)c1 39168598 QVMDFUMFKKJMDW-UHFFFAOYSA-N 182.194 2.053 0 40 AEAB Cc1cc([C@H](C)N)cc(C)c1F 71373474 MBSSBFUSRJJSCI-QMMMGPOBSA-N 167.227 2.462 0 40 AEAB in-vitro CCCOc1ccc(CCO)cc1F 95730402 JMIXUDIWXFLETJ-UHFFFAOYSA-N 198.237 2.149 0 40 AEAB CCOC(=O)[C@H]1CC=C(F)CC1 118090970 KBDWYRGBBWDLTP-ZETCQYMHSA-N 172.199 2.203 0 40 AEAB OCC1C[C@H]2CCCC[C@@H]2C1 142567946 FGVZKQNOUCXNMB-NXEZZACHSA-N 154.253 2.195 0 40 AEAB O=[N+]([O-])/C=C\C1CCCCC1 203580417 KCZCKIXXDUBFDC-SREVYHEPSA-N 155.197 2.357 0 40 AEAB CCC[C@H]1C[C@H](OCC(C)C)CN1 217857572 UQTHKWQLOJEZHN-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB Cc1ccc(-c2oncc2CO)cc1 258441557 GNYBBBAEHRIILD-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB CCCn1nccc1COC(C)C 408715758 DFHPNPCJLXKQDI-UHFFFAOYSA-N 182.267 2.218 0 40 AEAB CC(=O)c1coc2ccc(O)cc12 128092 VZUSNDHZKAIGIK-UHFFFAOYSA-N 176.171 2.341 0 40 AEAB CC(=O)[C@H]1C[C@H](C)C1(C)C 1677923 HCXMYUFLJJOXHZ-POYBYMJQSA-N 140.226 2.258 0 40 AEAB CC(C)C[C@](N)(C(=O)O)C1CCCC1 1708351 HTLIDJMDVOHZGN-LLVKDONJSA-N 199.294 2.005 0 40 AEAB CC/C=C(\C)C[C@H](C)O 1765764 PSRJBUWKUWPUQJ-IVGLGHLBSA-N 128.215 2.114 0 40 AEAB CS[C@@]1(C)C(=O)Nc2ccccc21 1869905 CUQLQSYPHYDANL-SNVBAGLBSA-N 193.271 2.217 0 40 AEAB O=C(O)[C@H]1CCc2cc(F)ccc2C1 2599139 WTWAMKDIUPAFRY-VIFPVBQESA-N 194.205 2.015 0 40 AEAB in-vitro Nc1cnn(CC2CCCCC2)c1 19810681 FWGOVMLMNFFNEO-UHFFFAOYSA-N 179.267 2.046 0 40 AEAB COc1ccc2c(ccn2C(C)=O)c1 21299670 NYEPUHYQEZPPOG-UHFFFAOYSA-N 189.214 2.310 0 40 AEAB O=C1CCCc2cccc(F)c21 22116100 RYMWBQHSBRCBQV-UHFFFAOYSA-N 164.179 2.345 0 40 AEAB in-vitro Cc1ccccc1-c1csc(=O)[nH]1 34669938 MCYOZPPETRSXMP-UHFFFAOYSA-N 191.255 2.412 0 40 AEAB in-vitro CCCNCc1cc(F)ccc1F 36947856 ANBBRWKAUHKIGF-UHFFFAOYSA-N 185.217 2.464 0 40 AEAB COc1cccc(-c2ccncc2)n1 38218652 IYPGSRFXCPGAEB-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CCc1cccc(OC)c1C(=O)OC 38235004 JCXJSYHHMQHBRM-UHFFFAOYSA-N 194.230 2.044 0 40 AEAB in-vitro CC(=O)N1CCc2ccccc2[C@@H]1C 39269699 LFUKQXSYELYCNV-VIFPVBQESA-N 189.258 2.152 0 40 AEAB C(CC1CC1)NCCC1CC1 44857576 BUXDZXBTNCPEQO-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB Cc1ccccc1[C@@]1(C)C[C@H]1C(=O)O 52126784 XLHAOOLEPNMERJ-CMPLNLGQSA-N 190.242 2.357 0 40 AEAB CCc1cccc2[nH]c(C(=O)O)cc12 52201009 RSTUWOSPQNHGMS-UHFFFAOYSA-N 189.214 2.429 0 40 AEAB CC1CCN(CC[C@@H](N)C(C)C)CC1 58058369 OAWCTHSYDHHCGH-GFCCVEGCSA-N 198.354 2.092 0 40 AEAB CSc1nccc(C(C)(C)C)n1 85386134 HYOPLDXFQWLBPR-UHFFFAOYSA-N 182.292 2.496 0 40 AEAB CNCc1ccc(C)c(C)c1OC 95094874 IAWDFWHHBWTAHR-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB O=C1C[C@H]2CC[C@H](C1)N2C1CCCC1 100146834 SEQOWFVBIFCUEJ-GHMZBOCLSA-N 193.290 2.125 0 40 AEAB CCCCC(CCCC)NCCO 1716855 VMIXCYWMOLHRAS-UHFFFAOYSA-N 187.327 2.317 0 40 AEAB CC(=O)[C@@H](C)Oc1ccccc1F 3134354 SKNDMBUYSNMHFG-MRVPVSSYSA-N 182.194 2.182 0 40 AEAB C[C@H]1CC[C@](C)(CO)[C@@H](C)C1 4027335 REGYHIGUVRNVAW-LPEHRKFASA-N 156.269 2.441 0 40 AEAB biogenic CC[C@H](C(=O)O)c1cccs1 19726382 QUGOBTBFBNXICO-LURJTMIESA-N 170.233 2.326 0 40 AEAB Nc1ccc2[nH]c(C(F)F)nc2c1 20475420 UTJQNINOXMUSDN-UHFFFAOYSA-N 183.161 2.083 0 40 AEAB CC(C)(C)n1cc[nH]c1=S 34964201 FRRVIFJVQIOERE-UHFFFAOYSA-N 156.254 2.301 0 40 AEAB in-vitro CCCCN1Cc2ccc(N)cc2C1 36683452 AZIHCNZTNDHDQH-UHFFFAOYSA-N 190.290 2.385 0 40 AEAB in-vitro C=CC(=O)N[C@H](C)c1ccc(F)cc1 40798220 GDKPNFVLUNRJPP-MRVPVSSYSA-N 193.221 2.189 0 40 AEAB CCCCN(C)CC[C@H]1CCCNC1 42783350 TZQQFZLFEALDJU-GFCCVEGCSA-N 198.354 2.108 0 40 AEAB CCOC(=O)Cc1c(C)cccc1C 43503516 DYSITMINDVYNQJ-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB CNCCCc1ccc(F)cc1F 52948960 GFBUNQJENYTFNI-UHFFFAOYSA-N 185.217 2.117 0 40 AEAB C/C(=C\CO)c1cccs1 70453206 DPKSATXELPLCIB-QPJJXVBHSA-N 154.234 2.144 0 40 AEAB Cc1cc(N)nc2c(F)cccc12 72206417 JIHDDQKBKHXWJY-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB CC(C)(C)Sc1ccc(=O)[nH]c1 72225664 UZGDFPCVPWRIJW-UHFFFAOYSA-N 183.276 2.266 0 40 AEAB Cc1cc(-c2cn[nH]c2C2CC2)on1 72398425 GCPQRGCOGWFMME-UHFFFAOYSA-N 189.218 2.251 0 40 AEAB Cc1ccn(-c2c(F)cccc2F)n1 75148786 QRNGMOREKMNTGF-UHFFFAOYSA-N 194.184 2.459 0 40 AEAB CC[C@H]1CCCC[C@H]1CN 82657649 SYYXPQCKXWLCCA-IUCAKERBSA-N 141.258 2.162 0 40 AEAB C[C@H]1CC[C@@H](NN)c2ccccc21 96576415 MIEQBHFMKRVDOC-GZMMTYOYSA-N 176.263 2.088 0 40 AEAB CC(C)Cn1nc(C(F)F)cc1O 108313431 GUSBBKJDQUSYFL-UHFFFAOYSA-N 190.193 2.182 0 40 AEAB Cc1nc(N)cc2cc(F)ccc12 199564593 FXWCAYJLSTXDPZ-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB ON=Cc1cc(Cl)ccc1F 257354524 YGOLWJMMEQRTQY-UHFFFAOYSA-N 173.574 2.287 0 40 AEAB CCOC(=O)c1ncccc1C(C)C 260673627 WMVUUVHFLIRETM-UHFFFAOYSA-N 193.246 2.382 0 40 AEAB Cc1cc2ncn(C)c2cc1C 519970 LMAVJMARZPTUQH-UHFFFAOYSA-N 160.220 2.190 0 40 AEAB CCC1CCC1 1699378 NEZRFXZYPAIZAD-UHFFFAOYSA-N 84.162 2.197 0 40 AEAB CC(=O)Cc1cc(C)cc(C)c1 2386154 SQEPTUPSJXFZIF-UHFFFAOYSA-N 162.232 2.435 0 40 AEAB O=C(O)c1cc2cc(F)cc(F)c2[nH]1 2386975 WVZUEYDXSLBMEK-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB in-vitro CNC/C=C(\C)c1ccccc1 4804657 NIUGMSCCEMSSFT-CSKARUKUSA-N 161.248 2.309 0 40 AEAB CC1=CCC[C@H]1C 8100913 RIICRLQIUAAOOE-SSDOTTSWSA-N 96.173 2.363 0 40 AEAB CC[C@@H](CN)c1ccc(F)cc1 19726093 CINNAYZGZASLFB-QMMMGPOBSA-N 167.227 2.278 0 40 AEAB CCC(=O)c1cc(F)ccc1OC 20302534 NTLBDKBUIZZRKC-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB c1cc2c(cn1)[C@@H]1CC[C@H]2C1 34142758 KEOGOWFYJDDASA-JGVFFNPUSA-N 145.205 2.446 0 40 AEAB Cc1nc2cccc(N)c2s1 34163276 VUECAJACKRIDFC-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB COc1ccc(-c2ncco2)cc1 34410771 KQGVUFHHBWEAIG-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB in-vitro CN(C)c1ccccc1CNC1CC1 34824260 MLCZKRPZPHZLPE-UHFFFAOYSA-N 190.290 2.005 0 40 AEAB CC[C@@H](CC(F)(F)F)C(=O)O 38865202 ZNYVBGOPXCRMCX-BYPYZUCNSA-N 170.130 2.050 0 40 AEAB Oc1ccc(C(F)F)c(F)c1 47203411 UHFHUBQYFKTHTM-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB CC[C@@H](O)Cc1cc(F)cc(F)c1 49348335 MFVMWAANGVFACZ-SNVBAGLBSA-N 186.201 2.278 0 40 AEAB CC(C)[C@H]1CNC(=O)c2ccccc21 58520883 RTBMWSCKGHBKAH-LLVKDONJSA-N 189.258 2.170 0 40 AEAB Cc1ccc([C@H](O)c2ccccc2)cn1 62949558 CFLJCEXWXIQUDH-CYBMUJFWSA-N 199.253 2.472 0 40 AEAB Oc1cccc(C2CCOCC2)c1 72193173 KOXUYPXLVGOMMT-UHFFFAOYSA-N 178.231 2.286 0 40 AEAB Cc1cccc([C@H]2CCCN2C)n1 72211064 CDGGTEACSKUNLG-LLVKDONJSA-N 176.263 2.157 0 40 AEAB C[C@@H]1C[C@]1(CN)c1ccc(F)cc1F 76637189 KZDOWKNIVNQAPR-RDDDGLTNSA-N 197.228 2.201 0 40 AEAB [C-]#[N+]c1cccc(C(=O)OCC)c1 95698109 ZSHYNWMZBHFULA-UHFFFAOYSA-N 175.187 2.414 0 40 AEAB O=C1[C@H]2C=CC=C[C@H]1[C@@H]1C=C[C@@H]2C1 104043105 INLAFCWZCJGTFM-ZNSHCXBVSA-N 172.227 2.120 0 40 AEAB FC=C(Cl)Cl 113392107 MSHXSYMNYJAOSS-UHFFFAOYSA-N 114.934 2.232 0 40 AEAB Cc1nn(C)cc1NCCC(C)C 227467837 JEJJYHXTUNTTKV-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB Cc1cc(CO)c2c(C)cccc2n1 685937016 HEABJPAONNYSCR-UHFFFAOYSA-N 187.242 2.344 0 40 AEAB Cc1ccc2cccc(C3CNC3)c2n1 1857794115 QNOIJTVVUBQYBB-UHFFFAOYSA-N 198.269 2.230 0 40 AEAB CCC(CC)[C@H](O)CCCN(C)C 1693461 CDNULJYYRLQZOV-LLVKDONJSA-N 187.327 2.125 0 40 AEAB C[C@@H](N)c1ccccc1OC(F)F 3184550 XZXJJKFVKBSRME-ZCFIWIBFSA-N 187.189 2.308 0 40 AEAB in-vitro Cc1cc(C)cc(N[C@H](C)C(=O)O)c1 4244776 HAGIIYMZPYANKO-SECBINFHSA-N 193.246 2.188 0 40 AEAB CCCc1nc2cc(N)ccc2[nH]1 10338351 YDCYVATUNIDYNB-UHFFFAOYSA-N 175.235 2.098 0 40 AEAB C[C@H]1CNc2ccc(F)cc2C1 11987299 GJXCOGKUTDSRAG-SSDOTTSWSA-N 165.211 2.430 0 40 AEAB CCOc1ccccc1S 14589152 WBSONQUHDWJABP-UHFFFAOYSA-N 154.234 2.374 0 40 AEAB CCSc1nccn1CC 40030835 KBRAFYURCSYXKL-UHFFFAOYSA-N 156.254 2.015 0 40 AEAB O=C(c1ncco1)C1CCCCC1 43210516 ISQRAARROORBNH-UHFFFAOYSA-N 179.219 2.438 0 40 AEAB CCOC(=O)Cc1ccc(C)c(C)c1 43503518 XAELHIMYKNBOSE-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB Cc1ccc(-n2cc(C3CC3)nn2)cc1 72155356 IIKMWALKYLAVMG-UHFFFAOYSA-N 199.257 2.453 0 40 AEAB CC[C@@H](C)OC(=O)OCCCF 169795791 LYVADNAPCLJOER-SSDOTTSWSA-N 178.203 2.298 0 40 AEAB CNc1ncnc(C(F)F)c1Cl 217581906 LIIZGMRFXNLGCE-UHFFFAOYSA-N 193.584 2.109 0 40 AEAB CCC1=N[C@@H](C)Cc2[nH]ccc21 223707518 IODJNSKGBFQLHG-ZETCQYMHSA-N 162.236 2.158 0 40 AEAB CCC(=O)c1cc(F)cc(OC)c1 238240870 WTFUUZPIVYMOGC-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Cc1ccnc(NC(=O)C2CCC2)c1 363636 HSSJQJNPWCTXMV-UHFFFAOYSA-N 190.246 2.129 0 40 AEAB Cc1cccc(C)c1OCCN(C)C 1734048 YGPOHTAZCCHSKG-UHFFFAOYSA-N 193.290 2.244 0 40 AEAB CC(=O)OC1=CC[C@H]2C[C@@H]1C2(C)C 3106206 NDZMNXNMVVXBAF-IUCAKERBSA-N 180.247 2.499 0 40 AEAB C[P@@](=O)(O)Oc1ccc(F)cc1 5360273 MJDNVXVPFLHWOH-UHFFFAOYSA-N 190.110 2.020 0 40 AEAB CC(C)(C)C(=O)Nc1ccccc1O 11639033 IYRMWCQUDZNAAY-UHFFFAOYSA-N 193.246 2.377 0 40 AEAB O=C(O)/C=C\c1c[nH]c2ccccc12 12416424 PLVPPLCLBIEYEA-WAYWQWQTSA-N 187.198 2.266 0 40 AEAB COCCN[C@@H](C)c1ccccc1C 19881579 MSFHYOREVFFHSM-NSHDSACASA-N 193.290 2.292 0 40 AEAB COc1cccc([C@H]2C[C@H]2[C@@H](C)O)c1 20392282 HENGGWOFOKVLCL-JFUSQASVSA-N 192.258 2.180 0 40 AEAB O=C1CCCCCC12CC2 34621621 IARUQYVDPDQGHY-UHFFFAOYSA-N 138.210 2.300 0 40 AEAB in-vitro NC[C@H]1C[C@@H]1c1c(F)cccc1F 34893518 CXXJOCRJAABWDN-RQJHMYQMSA-N 183.201 2.027 0 40 AEAB CC1(C)OCc2cc(C=O)ccc2O1 39120159 KNGWEAQJZJKFLI-UHFFFAOYSA-N 192.214 2.144 0 40 AEAB in-vitro Cc1cc(C)cc(O[C@H](C)CO)c1 41201382 ZWNAEFZELHPLLH-SNVBAGLBSA-N 180.247 2.063 0 40 AEAB Nc1ccc2c(c1)[C@H]1C[C@H]3[C@@H]2[C@@H]13 44143910 WYFZPGGLEUCMFR-YTWAJWBKSA-N 157.216 2.099 0 40 AEAB C[C@@H]1C[C@H](c2ccc(F)cc2)CN1 68576299 NEEWUTFVPCPKGE-SCZZXKLOSA-N 179.238 2.291 0 40 AEAB O=Cc1coc(-c2ccccc2F)n1 90669478 UYIXWBIFDURVKB-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB Cc1ccsc1CC(C)(C)O 95729076 PAZKPNHELNKULC-UHFFFAOYSA-N 170.277 2.370 0 40 AEAB CC12CCC(=O)C3[C@@H]1CCC[C@@H]32 104082925 WZWKOSUBBYZLDJ-GHQHZXSUSA-N 164.248 2.402 0 40 AEAB COC(=O)C(C)(C)C(C)(C)C 138700690 NQKKMXZMTBLTDS-UHFFFAOYSA-N 158.241 2.232 0 40 AEAB CCC[C@@H]1N[C@H](C)Cc2[nH]ccc21 223709014 CQTIAZSJZGLNHF-SCZZXKLOSA-N 178.279 2.390 0 40 AEAB Cc1ccc(C)c(N[C@@H]2CC[C@@H]2O)c1 585298806 KHVBBKUVVDEHKC-PWSUYJOCSA-N 191.274 2.239 0 40 AEAB Cc1ccc(N[C@H]2CC[C@H]2O)cc1F 585298955 VYKLHDTUWAEXAB-WDEREUQCSA-N 195.237 2.069 0 40 AEAB CCSC(=S)N(CC)CC 1665846 RKDROQWWHWDICV-UHFFFAOYSA-N 177.338 2.366 0 40 AEAB C[C@H]1CC[C@](C)(CO)[C@H](C)C1 3882930 REGYHIGUVRNVAW-IVZWLZJFSA-N 156.269 2.441 0 40 AEAB biogenic O=C(Nc1ccncc1)C1CCCC1 5937110 HHAMCNHBQZPMIA-UHFFFAOYSA-N 190.246 2.210 0 40 AEAB CC[C@@H](C)CNCc1ccco1 20084018 HXJPXIFVFIFERZ-SECBINFHSA-N 167.252 2.415 0 40 AEAB CCC/C=C\CCC(=O)O 33820274 PFHBCQFBHMBAMC-PLNGDYQASA-N 142.198 2.208 0 40 AEAB biogenic,in-vitro Cc1nc(Cl)ccc1[C@H]1CCCN1 72217883 RPSUSCSTAJIDOD-SECBINFHSA-N 196.681 2.468 0 40 AEAB CN1CCCC[C@H]1c1ccoc1 72221611 KADSEXWRKRGPKC-JTQLQIEISA-N 165.236 2.436 0 40 AEAB Nc1cc(-c2cccc(F)c2)on1 84444859 QKJLOFXXXNEIFI-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB in-vitro Nc1cc(=O)oc2ccc(Cl)cc12 90493720 JBJOPQHVOOSYPS-UHFFFAOYSA-N 195.605 2.029 0 40 AEAB CC1(C)[C@H]2CC[C@](C)(O)[C@H]1C2 100508462 YYWZKGZIIKPPJZ-NRPADANISA-N 154.253 2.194 0 40 AEAB CN1C(=O)[C@]2(C)C=C[C@@H]1c1ccccc12 101921056 UJLYUVKEQNRKTP-DGCLKSJQSA-N 199.253 2.027 0 40 AEAB CC(=O)[C@@H]1CCCC[C@@H]1F 107265766 UBMMGRMEILCTDM-YUMQZZPRSA-N 144.189 2.104 0 40 AEAB O=C(O)C[C@@H]1CCCC(F)(F)C1 108291788 FSVIPQWQGWXNKS-LURJTMIESA-N 178.178 2.287 0 40 AEAB Cc1c(O)cc(C(=O)O)cc1Cl 117579469 JFCNJJBZBCOHNY-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB Cc1cc(F)c(Cl)c(C(=O)O)c1 238524782 BPCCDJJKKDAAIC-UHFFFAOYSA-N 188.585 2.486 0 40 AEAB CNc1nnc(-c2ccccc2)s1 418688 KYFFHIGZVFHJIV-UHFFFAOYSA-N 191.259 2.247 0 40 AEAB in-vitro CC1CCN(Cc2cccnc2)CC1 1619774 POAJSVBPXQOKQI-UHFFFAOYSA-N 190.290 2.314 0 40 AEAB Cc1ccc(SCCN)cc1C 3410434 ZBYSFBBOAZKLLO-UHFFFAOYSA-N 181.304 2.354 0 40 AEAB in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCCO 5051770 UEOWJXFTQUIPJC-GRYCIOLGSA-N 199.338 2.029 0 40 AEAB COc1ccc2c(c1)NC[C@H](C)C2 11633183 RTQQGQPANUCSKV-MRVPVSSYSA-N 177.247 2.299 0 40 AEAB Cc1ccc(C(C)(C)CN)cc1 14000274 QTFRWGMKUZJXQZ-UHFFFAOYSA-N 163.264 2.231 0 40 AEAB in-vitro CC[C@@H](O)c1ccc(C)s1 40242107 VRGMFMZEASMTIW-SSDOTTSWSA-N 156.250 2.500 0 40 AEAB COc1ccccc1-n1cc(C)cn1 62606181 HVDHCZSOCFQSED-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB Cc1cccnc1Cn1cccc1 70909563 LSAIFDLMAUICBW-UHFFFAOYSA-N 172.231 2.240 0 40 AEAB in-vitro c1ccc(C2=NCCCC2)nc1 72221378 SIYJMPLQXPDFRW-UHFFFAOYSA-N 160.220 2.055 0 40 AEAB CC[C@H](N)c1cnc(Cl)cc1C 72225891 FKFWRAPGNRRECY-QMMMGPOBSA-N 184.670 2.453 0 40 AEAB CCCCn1ccc([C@@H](C)N)c1 78405765 JXNBCMQTAXTUCB-SECBINFHSA-N 166.268 2.308 0 40 AEAB CCOc1ccc(CO)c(Cl)c1 83225507 FDPXIEDDYWHZJE-UHFFFAOYSA-N 186.638 2.231 0 40 AEAB Cc1cnc(OCC(C)C)c(N)c1 85426363 CJOPWVIOUJLJQJ-UHFFFAOYSA-N 180.251 2.007 0 40 AEAB CCC(=O)c1ccc(O)c(F)c1F 88120945 JXNHERNGHLTOSA-UHFFFAOYSA-N 186.157 2.263 0 40 AEAB CC[C@@H](C)Nc1nn(C(C)C)cc1N 95836743 QQILMMFOCVOWKM-MRVPVSSYSA-N 196.298 2.257 0 40 AEAB CC(C)(C)COC(=S)S 1680001 RFZQFEWBIHUCJV-UHFFFAOYSA-N 164.295 2.264 0 40 AEAB CC(C)n1cnc2c(Cl)ncnc21 1690933 RZIIMNOJHLWYNA-UHFFFAOYSA-N 196.641 2.061 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)CC2=O 2023680 HFQTYOGWDNGZMS-OIBJUYFYSA-N 152.237 2.402 0 40 AEAB C[C@@H]1Oc2c(C(=O)O)cccc2[C@@H]1C 4100642 NDHRSRDLHFRGSK-RQJHMYQMSA-N 192.214 2.269 0 40 AEAB in-vitro O[C@H]1C[C@H]2CC[C@@]13CCCC[C@@H]23 4538253 FFQZFIRXNJIVAT-VPOLOUISSA-N 166.264 2.338 0 40 AEAB COc1ccccc1CNCC(C)C 5817300 ISFFDNRXIWXMSM-UHFFFAOYSA-N 193.290 2.441 0 40 AEAB in-vitro O=C(O)c1cc(Cl)c(Cl)[nH]1 9256695 MNMMKOBJLQMWLQ-UHFFFAOYSA-N 179.990 2.020 0 40 AEAB in-vitro O=C(O)c1ccc(-c2ccncc2)o1 34924646 QGYOLXCSZPSRMR-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB in-vitro NC(=O)CCCc1ccccc1Cl 35940141 FVIFJJIZGIRWKV-UHFFFAOYSA-N 197.665 2.148 0 40 AEAB N[C@H]1CCCC[C@H]1Nc1ccccc1 39643022 UWISRGCDRULEQO-NWDGAFQWSA-N 190.290 2.368 0 40 AEAB CCN[C@@H](C)c1sc(C)nc1C 40517876 WFQKQSHAXAGPGF-LURJTMIESA-N 184.308 2.430 0 40 AEAB Fc1ccnc(-n2cccc2)c1 95919683 LJTBVBQJDZZMOM-UHFFFAOYSA-N 162.167 2.011 0 40 AEAB CC(C)(C)c1occc1C(=O)O 225763979 GCFLGOARIBIUPL-UHFFFAOYSA-N 168.192 2.275 0 40 AEAB CC(C)[N+]1=C[C@@H](C)C[C@H](C)C1 1662142 BVPJYBCWMBWRIH-UWVGGRQHSA-N 154.277 2.154 0 40 AEAB COc1cccc2cc(C)[nH]c12 1869899 PKSVZXMZMGPDDG-UHFFFAOYSA-N 161.204 2.485 0 40 AEAB CC(C)(C)n1cccc1 2146787 GJIRIQBRSTYPSF-UHFFFAOYSA-N 123.199 2.243 0 40 AEAB in-vitro c1ccc2cc(-c3nnn[nH]3)ccc2c1 2546999 CEKHHZHWADUZJK-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB C[C@H](CC(=O)O)c1ccc(F)cc1 2569325 RGWUPQHXIQNHFN-SSDOTTSWSA-N 182.194 2.404 0 40 AEAB in-vitro Cc1ccc(C(=O)O)c2c1CCC2 6070748 DLQLABWEWCIZQI-UHFFFAOYSA-N 176.215 2.182 0 40 AEAB c1csc(C[C@@H]2CCCNC2)c1 11630892 YDZUYYOGDFYGSX-VIFPVBQESA-N 181.304 2.290 0 40 AEAB Clc1cccc([C@H]2CNCCO2)c1 11803032 GFAWQDWBIIPABX-SNVBAGLBSA-N 197.665 2.001 0 40 AEAB in-vitro O=Nc1ccc(F)cc1F 16158150 IRBDDPYUEKBNNY-UHFFFAOYSA-N 143.092 2.363 0 40 AEAB CCc1cc(N)c(O)c(Cl)c1 20134792 GQPABMLXOWCPDR-UHFFFAOYSA-N 171.627 2.190 0 40 AEAB Nc1nc(Cl)nc2c(F)cccc12 26899459 LNAVBEVTQJAFMN-UHFFFAOYSA-N 197.600 2.005 0 40 AEAB in-vitro COc1cccc2c1OCCC2 34143952 FSCZYYONSDTBCW-UHFFFAOYSA-N 164.204 2.020 0 40 AEAB CCCCOc1ccc(F)cc1CO 37235432 QBUXFQBQGVCCQZ-UHFFFAOYSA-N 198.237 2.497 0 40 AEAB Oc1cc(C(F)F)ccc1F 47203423 CZVMRFKYUKEENO-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB Cc1cc(Cl)c2c(c1)C(=O)CO2 54348716 TTWBRSXCYFWVFJ-UHFFFAOYSA-N 182.606 2.224 0 40 AEAB O[C@]1(C2CC2)CCc2cc(F)ccc21 67802528 ROTZXCUDCJEREJ-LBPRGKRZSA-N 192.233 2.370 0 40 AEAB CC1(C)CCC(C)(O)CC1 70654549 QXHUHSXYYKIAGS-UHFFFAOYSA-N 142.242 2.338 0 40 AEAB in-vitro Cc1ccc([C@H](O)C(C)C)o1 72233214 FKYNKNIUJFGYFP-SECBINFHSA-N 154.209 2.277 0 40 AEAB Nc1cc(Cl)cc(C(F)(F)F)n1 74240767 YGQHTGQCEBDIDJ-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB in-vitro CNc1ccc(C)c(NC)c1 82163838 FNGHSKVGERRTGH-UHFFFAOYSA-N 150.225 2.078 0 40 AEAB in-vitro CSc1ccc(F)nc1C 90411276 YATNMHZPENYDDQ-UHFFFAOYSA-N 157.213 2.251 0 40 AEAB NCc1c(Cl)ccc(F)c1F 91252174 JAGYKNBFONJOHV-UHFFFAOYSA-N 177.581 2.077 0 40 AEAB CCCOc1ccc(F)cc1CCO 95732002 JYCSXNRMDPCLRF-UHFFFAOYSA-N 198.237 2.149 0 40 AEAB C1CC(CN2CC[C@@]3(CCCO3)C2)C1 96051031 NWFIRKMADYBZJA-LBPRGKRZSA-N 195.306 2.041 0 40 AEAB CC(=O)c1c(O)cccc1OC(C)C 96291667 USJUDNAFZNJAEO-UHFFFAOYSA-N 194.230 2.382 0 40 AEAB CC[C@@H](O)Cc1ccc(F)c(C)c1 96543517 FFZYHSMPTIZXIE-SNVBAGLBSA-N 182.238 2.448 0 40 AEAB CCOc1cccc2nc(N)sc12 96875522 QDAHEFNOHQSMOG-UHFFFAOYSA-N 194.259 2.277 0 40 AEAB Nc1sccc1Br 100097772 BCNQVNWZDWLQLH-UHFFFAOYSA-N 178.054 2.093 0 40 AEAB Cc1[nH]c2cc(F)ccc2c(=O)c1C 169109311 VOKKYBOIHIBZHX-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB CC(C)N1CCc2cc(N)ccc21 216590102 YCYXLONJRBPCAE-UHFFFAOYSA-N 176.263 2.040 0 40 AEAB CC(C)C1=N[C@H](C)Cc2[nH]ccc21 223707842 NGLWOGPJZOBROM-MRVPVSSYSA-N 176.263 2.404 0 40 AEAB C=CC(=O)Oc1ccc(Cl)cc1 1614845 IGHDIBHFCIOXGK-UHFFFAOYSA-N 182.606 2.431 0 40 AEAB CCC1(c2ccccc2)OCCO1 1652177 PIJOAHCYOBLURN-UHFFFAOYSA-N 178.231 2.296 0 40 AEAB Fc1ccc2c(c1)NCCC2 8699732 YNLNAFQKGGXCDA-UHFFFAOYSA-N 151.184 2.184 0 40 AEAB in-vitro c1ccn2c(-c3ccncc3)ncc2c1 16545908 DRJDJNMCKQZYKA-UHFFFAOYSA-N 195.225 2.396 0 40 AEAB COC(=O)c1ccccc1C1CC1 16947854 PQLCZAGWTXHURL-UHFFFAOYSA-N 176.215 2.351 0 40 AEAB CCNc1cccc(C(=O)OCC)c1 36379781 ILUWJNMEDRWSHF-UHFFFAOYSA-N 193.246 2.295 0 40 AEAB in-vitro Cc1cc(C=O)c(Cl)nc1C 39285410 ZEJHNAWMJMJMCZ-UHFFFAOYSA-N 169.611 2.164 0 40 AEAB in-vitro CC1(C)CNCc2cccc(F)c21 58519342 YNUBAVCYOPLLST-UHFFFAOYSA-N 179.238 2.207 0 40 AEAB O[C@H](c1ccsc1)c1ccco1 68979083 CWVAWXIWGVEOOT-SECBINFHSA-N 180.228 2.423 0 40 AEAB Cc1ccccc1-n1cc(C2CC2)nn1 72155531 ACFGTOSAQGQQCS-UHFFFAOYSA-N 199.257 2.453 0 40 AEAB C[C@H](O)CCc1c[nH]c2ccccc12 72210217 RWLPLBXGOXBTLR-VIFPVBQESA-N 189.258 2.481 0 40 AEAB Fc1ccc(Cl)nc1F 77950811 BHOJONNXWRPPJE-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB CC(C)c1nc(=O)[nH]c2ccccc12 81139307 FMQSSEQZAJCYGS-UHFFFAOYSA-N 188.230 2.047 0 40 AEAB C[C@H]1Cc2cc(F)ccc2[C@H](C)N1 82785488 RFUYINIEGOHIAM-YUMQZZPRSA-N 179.238 2.421 0 40 AEAB O[C@H](c1ccc(F)cc1)C(F)F 83137764 PRJOFDKFNPJZOJ-SSDOTTSWSA-N 176.137 2.124 0 40 AEAB NC(=O)c1ccc2cc(F)ccc2c1 98175585 YXNVATIHLHJHOI-UHFFFAOYSA-N 189.189 2.078 0 40 AEAB CCN1CCC[C@@H]1CCCNC1CC1 218326939 CISLNNROVYXCGF-LBPRGKRZSA-N 196.338 2.003 0 40 AEAB CCCc1nc2c(s1)[C@@H](C)NCC2 218331854 NCMLRVYVEMNQFY-SSDOTTSWSA-N 196.319 2.302 0 40 AEAB CCCn1cc(-n2cccc2)cn1 306289826 OKJCPOSGJMUYMX-UHFFFAOYSA-N 175.235 2.084 0 40 AEAB Cc1cccc2ccc(C=O)nc12 1526685 MNRCIPOFTIYSAD-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CC(=O)N[C@H]1CCC[C@H]2CCCC[C@H]12 5046650 KNYLCEJDMWBEMQ-WOPDTQHZSA-N 195.306 2.481 0 40 AEAB CCOc1cc(Cl)ccn1 14982384 XOSONVLDQZMCBS-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB in-vitro COCCNCc1cccc(Cl)c1 16194394 WHHMYMYNIYULEI-UHFFFAOYSA-N 199.681 2.076 0 40 AEAB C[C@H](CN)C1CCCCC1 19726350 CDIYOXVOAKRWQT-MRVPVSSYSA-N 141.258 2.162 0 40 AEAB in-vitro CC(C)Sc1ncccc1C(=O)O 22161944 JYVRINFZNLIVSF-UHFFFAOYSA-N 197.259 2.280 0 40 AEAB in-vitro CC[C@@H](C)C(=O)NCc1cccs1 32610961 UFIRYAWZZXUZMZ-MRVPVSSYSA-N 197.303 2.410 0 40 AEAB CC1(CC(=O)O)CCCCC1 34128466 LTBPRPATSZONGJ-UHFFFAOYSA-N 156.225 2.432 0 40 AEAB in-vitro CC(C)c1cc(=O)[nH]c(C(C)(C)C)n1 36755215 SHAUXULMHMNNNU-UHFFFAOYSA-N 194.278 2.191 0 40 AEAB in-vitro Clc1ccnc(-c2cccnc2)n1 37412469 GGTPNLHGLRPHBE-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB in-vitro CCCCC[C@@H](C)N[C@@H]1CCN(C)C1 42545148 JKYFTBWCBXJSBG-VXGBXAGGSA-N 198.354 2.249 0 40 AEAB CCN(C(=O)c1ccoc1C)C1CC1 69414418 WTJDGAGFFUNOGE-UHFFFAOYSA-N 193.246 2.213 0 40 AEAB CCOc1cc(F)cc(C(C)=O)c1 95731856 XYDJJMNKBIMVLD-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Cc1ccc(F)cc1C1(N)CCC1 238496325 WSUDXWKLGHFYKH-UHFFFAOYSA-N 179.238 2.472 0 40 AEAB C[C@H]1[C@H](c2ccccc2)OC(=O)N1C 1672058 MNYARIILPGRTQL-WCBMZHEXSA-N 191.230 2.198 0 40 AEAB in-vitro CCCC/C=C\[C@@H](C)O 17059271 YJJIVDCKSZMHGZ-NFXKFNAJSA-N 128.215 2.114 0 40 AEAB CSc1nc(-c2cccs2)n[nH]1 18128317 VERASXCEWLJDQW-UHFFFAOYSA-N 197.288 2.255 0 40 AEAB CC1CCC(NC(=O)[C@H]2C[C@@H]2C)CC1 33029106 AEAQKGVDSZLKLM-YIYTYNFBSA-N 195.306 2.337 0 40 AEAB CC[C@H]1CCCC[C@H]1C(=O)O 34214021 BYSURPXRUHUJMH-JGVFFNPUSA-N 156.225 2.287 0 40 AEAB in-vitro CCCC(=O)CC(=O)OC(C)(C)C 34545925 PALADXPGIYFJRU-UHFFFAOYSA-N 186.251 2.087 0 40 AEAB CS[C@@H](C(=O)O)c1ccccc1 38063405 XEPIKYPNVRIQJA-MRVPVSSYSA-N 182.244 2.175 0 40 AEAB in-vitro C1=NCCCc2ccccc21 38886139 GFXAUMBEMYXIPK-UHFFFAOYSA-N 145.205 2.052 0 40 AEAB CC(C)=CC(=O)N[C@@H](C)c1ccco1 39985024 XYIVXPCNMNOTPN-VIFPVBQESA-N 193.246 2.423 0 40 AEAB Cc1nc2cc(N)cc(C)c2o1 62498495 JWUCIYGFWUQDEC-UHFFFAOYSA-N 162.192 2.027 0 40 AEAB Cc1cccc([C@@H]2CCCN2C)n1 72211063 CDGGTEACSKUNLG-NSHDSACASA-N 176.263 2.157 0 40 AEAB Cc1cc(F)c(N)c(Cl)c1 79524153 KGFABAKXVUBUED-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB Clc1cc2scnc2cn1 89229111 DVSOURNIXIOXKI-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB CCN1CCO[C@H]1c1ccc(C)cc1 90459656 GQUJNOOLIKXMSL-LBPRGKRZSA-N 191.274 2.346 0 40 AEAB CC(C)C1C[C@@H]2CC[C@H](C1)C2O 575422476 HDSQVCABDYFLLM-IXBNRNDTSA-N 168.280 2.440 0 40 AEAB CC(=O)Nc1cc(C)cc(C)c1 409850 HFAYQHIHIBTMBI-UHFFFAOYSA-N 163.220 2.262 0 40 AEAB Nc1cc2c3ccccc3nc-2c[nH]1 1767122 JFEJCEOHYMEINY-UHFFFAOYSA-N 183.214 2.250 0 40 AEAB CC1(C)N[C@H]1c1ccccc1 5742204 MJEWPHXVKWPHMF-VIFPVBQESA-N 147.221 2.110 0 40 AEAB Cc1cc2c(cc1C)C(=O)CCO2 34079476 QUYOIZQYNDXCTC-UHFFFAOYSA-N 176.215 2.269 0 40 AEAB in-vitro C[C@@H]1Cc2ccc(F)cc2[C@@H]1N 41167924 GPGHAZNTOBSQFP-LHLIQPBNSA-N 165.211 2.018 0 40 AEAB in-vitro O=c1cccc(C2CCCCC2)[nH]1 44116805 VYYJWWIKZZHYLF-UHFFFAOYSA-N 177.247 2.423 0 40 AEAB O=Cc1cc(OC(F)F)ccc1F 47203347 JWCAWIYILJDGBY-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB N[C@@H]1CCCC[C@@H]1c1ccccn1 57347168 DDHVFFHSKTWVSZ-VHSXEESVSA-N 176.263 2.067 0 40 AEAB CC1(C)CCC[C@@H](C(=O)O)C1 70683083 JVTKAQYLRKDVOL-SSDOTTSWSA-N 156.225 2.287 0 40 AEAB in-vitro O=C(c1cccnc1)C1CCC1 83120301 KOWVQNDOXUJRRZ-UHFFFAOYSA-N 161.204 2.064 0 40 AEAB O=C(O)c1cccc2oc(=S)[nH]c12 95761137 QNPUJYUTYBZIRT-UHFFFAOYSA-N 195.199 2.189 0 40 AEAB Cc1cc(C)c(N(C)C)cc1N(C)C 96319123 BIIUTDBUCFVNDN-UHFFFAOYSA-N 192.306 2.435 0 40 AEAB COc1cc(F)c(O)cc1Cl 212680935 LNGPRLKVIRYDMI-UHFFFAOYSA-N 176.574 2.193 0 40 AEAB NCC1(COC2CCCCC2)CC1 214355940 JKPPCJUCDBDBRD-UHFFFAOYSA-N 183.295 2.075 0 40 AEAB COCC(=O)c1ccc(C)cc1Cl 234595359 IHSCJFMYFTWTBB-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB O=C1NCc2cccc3cccc1c23 24216 QGJHNXPHHOCUAH-UHFFFAOYSA-N 183.210 2.083 0 40 AEAB in-vivo C[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1 1733486 IEEHWONKOQGQHW-MNOVXSKESA-N 195.306 2.435 0 40 AEAB C[C@H]1OC([C@H]2CC=CCC2)O[C@@H]1C 4706091 WTZJNXPUBNNYCU-BBBLOLIVSA-N 182.263 2.493 0 40 AEAB CSCC(=O)Nc1ccccc1F 32721553 FVCZLEGTLYJTMT-UHFFFAOYSA-N 199.250 2.127 0 40 AEAB C1=Nc2ccccc2SC1 33906245 FBOSKQVOIHEWAX-UHFFFAOYSA-N 149.218 2.495 0 40 AEAB CC[C@H](OC1CCCCC1)C(=O)O 37373690 GTJWOEVIXCZUAQ-VIFPVBQESA-N 186.251 2.199 0 40 AEAB in-vitro CNC[C@@H](C)Cc1ccc(OC)cc1 52975829 ZCJHOACFSSVEOI-JTQLQIEISA-N 193.290 2.093 0 40 AEAB in-vitro CC[C@H](C)Cn1cccc1C=O 54490502 VTLOYEZEAGCOPK-VIFPVBQESA-N 165.236 2.347 0 40 AEAB CC(C)[C@@H]1CCC[C@@H](N)C1 57218649 LTCDIKCILSGJJD-RKDXNWHRSA-N 141.258 2.160 0 40 AEAB in-vitro CNc1cnnc2ccc(Cl)cc12 72221086 QLNQMOIDLQNNML-UHFFFAOYSA-N 193.637 2.325 0 40 AEAB CN1CCC[C@@H](Nc2ccccc2)C1 72227024 DFDJXJLXXVYPKN-GFCCVEGCSA-N 190.290 2.193 0 40 AEAB CC[C@H](N)COCc1ccccc1C 74496291 UBZWBKUEAHKGDY-LBPRGKRZSA-N 193.290 2.249 0 40 AEAB CC(C)C(=O)COCc1ccccc1 79387337 NJVKMHMDNRQCDW-UHFFFAOYSA-N 192.258 2.428 0 40 AEAB in-vitro COc1ccc2c(c1)C[C@H](C)N[C@@H]2C 82785381 WSGQMOPDSPIBDB-DTWKUNHWSA-N 191.274 2.290 0 40 AEAB in-vitro CC(C)(C)[C@@H](C(=O)O)c1cccnc1 107136530 RRFIXXLMFJXLMA-SECBINFHSA-N 193.246 2.296 0 40 AEAB CCCCCCNCc1ccn(C)n1 112337640 HSJQRKOFBXQVAS-UHFFFAOYSA-N 195.310 2.090 0 40 AEAB C[C@H]1[C@H]2C[C@@H](CC23OCCO3)C1(C)C 222070902 WHQKRYIZYBWNIB-LPEHRKFASA-N 196.290 2.432 0 40 AEAB CC[C@H](C)c1c(N)ncnc1Cl 225311470 VSTYHZPRBZJVIV-YFKPBYRVSA-N 185.658 2.226 0 40 AEAB CC[C@@H](C)C(=O)Nc1ccccn1 363079 JNZKWRHJMMMXML-MRVPVSSYSA-N 178.235 2.066 0 40 AEAB COc1ccc([C@@H]2C[C@@H](C)CN2)cc1 3704278 FOJLQBWDUYARSL-SKDRFNHKSA-N 191.274 2.366 0 40 AEAB in-vitro NOCc1cc(Cl)cc(Cl)c1 4002034 JDDDGXOQVRPABR-UHFFFAOYSA-N 192.045 2.384 0 40 AEAB CC(C)CCO[C@@H]1CCCC[C@H]1N 19393256 KWILWIZPUZMBKC-GHMZBOCLSA-N 185.311 2.319 0 40 AEAB C[C@@H](O)c1cc(F)c(F)c(F)c1 43391912 NAYLCQZIPKCMBT-SCSAIBSYSA-N 176.137 2.157 0 40 AEAB CO[C@H](CN)c1cc2ccccc2o1 59433302 RZLALHVLHAHUEX-LLVKDONJSA-N 191.230 2.079 0 40 AEAB CC1(C)CCC(C)(N)CC1 70621819 UVTVALOOKLRSOA-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB CCOc1ccc(C)c(O)c1 72219804 ZNRIAYQDHYBINQ-UHFFFAOYSA-N 152.193 2.099 0 40 AEAB in-vitro CCOc1cc(C)c([C@H](O)CC)cn1 72223130 AJOYQTVWIQBONL-SNVBAGLBSA-N 195.262 2.232 0 40 AEAB CCC(=O)c1cc(C(=O)O)ccc1F 88611555 HJFDGBROCIOCHF-UHFFFAOYSA-N 196.177 2.117 0 40 AEAB C[S@@](=N)(=O)c1ccccc1Cl 167241121 PNGCZENDLRKRJG-LLVKDONJSA-N 189.667 2.375 0 40 AEAB O=C1C[C@@H]2CCC[C@H](C1)C2F 225798943 MYTSAMRXYYNPDW-AVSFMBPQSA-N 156.200 2.104 0 40 AEAB Cc1cc(CN)c(F)cc1Cl 238483387 WTCFNZJPSRVGOO-UHFFFAOYSA-N 173.618 2.246 0 40 AEAB CCn1sc2ccccc2c1=O 1584136 RTMDCQYUXWCPQG-UHFFFAOYSA-N 179.244 2.083 0 40 AEAB C[C@@H](CC(C)(C)C)C(=O)O 1587708 UWXFTQSKZMNLSA-LURJTMIESA-N 144.214 2.143 0 40 AEAB CC(=O)n1cnc2cc(C)c(C)cc21 3026489 LYAROADUWMQMIN-UHFFFAOYSA-N 188.230 2.313 0 40 AEAB CC(C)(C)C(=O)NC=C(Cl)Cl 3164826 QPQIHQNFPISYNL-UHFFFAOYSA-N 196.077 2.425 0 40 AEAB CCc1ccc(-c2cc(N)on2)cc1 3704512 WZBGIZPUUZIMTP-UHFFFAOYSA-N 188.230 2.486 0 40 AEAB in-vitro C1CCC(NC2=NCCS2)CC1 12341819 SGMNKDCGMQDDCB-UHFFFAOYSA-N 184.308 2.012 0 40 AEAB in-vitro C[C@H]1CCCc2sc(N)nc21 19772739 QNLHFBTXUZMMGX-YFKPBYRVSA-N 168.265 2.165 0 40 AEAB CCN1CCC[C@@H]1CN[C@@H](C)C(C)C 19960197 ZEKHBDFXKNSITN-NWDGAFQWSA-N 198.354 2.105 0 40 AEAB CNc1cc(C)cc(C)c1 20053354 NZKFECDSBHQDCQ-UHFFFAOYSA-N 135.210 2.345 0 40 AEAB in-vitro C1CC[C@H]2CCCC[C@H]2NC1 21376575 CFCCVPRUHJVDLO-NXEZZACHSA-N 153.269 2.319 0 40 AEAB c1cc2c3c(c1)CCNC[C@H]3CCC2 27712432 LLKLRSMCOMXZBR-GFCCVEGCSA-N 187.286 2.252 0 40 AEAB in-vitro CCOCCN[C@H]1CCCC[C@@H]1C 35098272 CRWGJOOJJNFSOM-QWRGUYRKSA-N 185.311 2.191 0 40 AEAB COc1cccc([C@](C)(O)C2CC2)c1 37462806 SJBQIOXKBAENNG-GFCCVEGCSA-N 192.258 2.313 0 40 AEAB C[C@@H]1Cc2c(F)cccc2C1=O 40442710 YOJRVUCOKFAOJD-ZCFIWIBFSA-N 164.179 2.201 0 40 AEAB CC(C)c1ccc(OC2CNC2)cc1 42769998 SBQBCRLQKMDNDN-UHFFFAOYSA-N 191.274 2.161 0 40 AEAB in-vitro O=C(Cc1ccc(F)cc1F)C1CC1 50885674 UKRZQYWMQREIPI-UHFFFAOYSA-N 196.196 2.486 0 40 AEAB NCC[C@@H]1CCCN1C1CCCCC1 72365934 OQCSSDXPXGNXOT-LBPRGKRZSA-N 196.338 2.132 0 40 AEAB O=C1CCCC[C@H]1[C@@H]1CCCCCN1 74941804 UIQMKPCYIKPHKY-QWRGUYRKSA-N 195.306 2.278 0 40 AEAB in-vitro Cc1cc(C=O)n(C(C)(C)C)c1 78582678 LKVSFMGWOOFUEU-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB CCNCc1cc(C)n(CC)c1C 86592038 MPTVNQZHPRIUJN-UHFFFAOYSA-N 180.295 2.234 0 40 AEAB c1cnc(OCC2CCCC2)nc1 585653476 FWSSCAINTCRZIN-UHFFFAOYSA-N 178.235 2.046 0 40 AEAB C/C=C(/C(=O)O)c1ccccc1OC 40393 DDOPNXWLRABERQ-FPYGCLRLSA-N 192.214 2.183 0 40 AEAB CC(=O)c1[nH]c2c(c1C)CCCC2 195161 RSLZWSQUVHVIMB-UHFFFAOYSA-N 177.247 2.405 0 40 AEAB CC/C=C(/C)C[C@@H](C)O 1765762 PSRJBUWKUWPUQJ-GRKOMRHMSA-N 128.215 2.114 0 40 AEAB CCn1c(COC)nc2ccccc21 1926898 SENPKDMJXPFXHB-UHFFFAOYSA-N 190.246 2.203 0 40 AEAB CCCC(=O)N1CCCC[C@H]1C 5217439 NYKALPCOAFLXAI-SECBINFHSA-N 169.268 2.188 0 40 AEAB ClC1(Cl)C[C@@H]1Cn1ccnc1 7343680 FCQUAWKZVJVDDW-ZCFIWIBFSA-N 191.061 2.077 0 40 AEAB Fc1cccc(C[C@@H]2CCCN2)c1 19272458 MRXGOHHNQHZIDP-NSHDSACASA-N 179.238 2.120 0 40 AEAB in-vitro Nc1cc(F)ccc1OCC1CC1 19870504 GEAFMMIPUICTNG-UHFFFAOYSA-N 181.210 2.197 0 40 AEAB in-vitro c1ccc2c(c1)CN=C2N1CCCC1 28465630 MLLOLJAYTWJHAY-UHFFFAOYSA-N 186.258 2.043 0 40 AEAB O=C1OCCC[C@H]1c1ccccc1 28567564 APIRTAHEBTZNSZ-JTQLQIEISA-N 176.215 2.107 0 40 AEAB C(=C/[C@H]1CCCN1)\c1ccccc1 33897759 RQGQABZKJKPSSY-IDVQTMNDSA-N 173.259 2.452 0 40 AEAB CCC[C@H](C)N[C@@H]1CCCC[C@@H]1O 37490773 CXBGJKXCXOOKHA-AXFHLTTASA-N 185.311 2.068 0 40 AEAB Cc1cc(C)nc(NC2CCC2)n1 52211513 HJNBIBZWSBCDRW-UHFFFAOYSA-N 177.251 2.058 0 40 AEAB CC(=O)c1cncc(C(F)(F)F)c1 95642124 ZMAQHLISOKTGJC-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB Cc1cnc(-c2ccn[nH]2)c(C)c1 95698943 INJFPDGDCKCFHY-UHFFFAOYSA-N 173.219 2.089 0 40 AEAB Nc1ccc(Br)s1 100156290 LVZXKIHSMKEBRO-UHFFFAOYSA-N 178.054 2.093 0 40 AEAB CN(C)C(=S)Nc1ccc(F)cc1 195809181 KLZBBZDRSCOSOH-UHFFFAOYSA-N 198.266 2.084 0 40 AEAB CCCCO[C@@H]1CN[C@@H](CCC)C1 217853576 XNVFDPPEFDNWDR-QWRGUYRKSA-N 185.311 2.334 0 40 AEAB Cc1ccc(C2=NCCCC2)cn1 18644 XMJSMTDBMMRWKL-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB Clc1cccc2nnsc12 171277 JKRBCVUYXGAUJJ-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB in-vitro Cc1cccc(C(=O)NCC(C)C)c1 361803 NIHPGNMGODURLK-UHFFFAOYSA-N 191.274 2.381 0 40 AEAB C[n+]1c(CF)sc2ccccc21 3296911 YPIADJJPCGOPKC-UHFFFAOYSA-N 182.243 2.195 0 40 AEAB CC(=O)c1cccc2c1OC(C)(C)O2 8700393 BFWSQTBHDRRNLT-UHFFFAOYSA-N 192.214 2.397 0 40 AEAB COC[C@@H](C)N[C@H](C)c1ccc(C)o1 19904705 CUIGLCFHCNDRFF-PSASIEDQSA-N 197.278 2.274 0 40 AEAB Cc1cc2c(N)cccc2cn1 20417253 ZQLKOMXEZYQQBJ-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB C[C@H](N)c1nc(C(F)(F)F)cs1 20438850 DQIGJGIEPDJZDR-VKHMYHEASA-N 196.197 2.182 0 40 AEAB in-vitro C[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(N)C2 27518938 KYIZMQGZWKMNGV-NQMVMOMDSA-N 153.269 2.160 0 40 AEAB O=C(NC1CCCCCC1)NC1CC1 32843708 GJDMFXSUXCLULC-UHFFFAOYSA-N 196.294 2.171 0 40 AEAB COc1ccccc1-c1c[nH]cn1 34087574 BCKRJIFGZJXURF-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB COC(=O)/C=C/Sc1ccccc1 34450403 QUAKEDHQWSXVJX-BQYQJAHWSA-N 194.255 2.465 0 40 AEAB CCNc1ccc(N)c(C)c1 35277638 OOMLOTQQQVXPLN-UHFFFAOYSA-N 150.225 2.009 0 40 AEAB O=C1CCN(c2cccc(Cl)c2)C1 37239781 XGFWEYBWLMLBMK-UHFFFAOYSA-N 195.649 2.119 0 40 AEAB CC(C)(O)c1ccc(F)cc1F 39147799 SLTYBPUHHHXDGF-UHFFFAOYSA-N 172.174 2.192 0 40 AEAB in-vitro Cc1nc2cccc(Cl)c2c(=O)o1 39235135 HONXTRAMSCAREG-UHFFFAOYSA-N 195.605 2.150 0 40 AEAB in-vitro Cc1cc(CN2CCC(C)CC2)no1 39985805 IEFAEISXOSIJBS-UHFFFAOYSA-N 194.278 2.215 0 40 AEAB CCc1nc(C)c([C@H](C)NC)s1 40994195 BXKICDINHVGKIJ-LURJTMIESA-N 184.308 2.294 0 40 AEAB in-vitro COC(=O)c1cc(C)cc(Cl)c1 42689586 KEVTYTACXUBFFR-UHFFFAOYSA-N 184.622 2.435 0 40 AEAB in-vitro Cc1cc(O)c2ncsc2c1 45236997 UHYYOSXUIBNUCQ-UHFFFAOYSA-N 165.217 2.310 0 40 AEAB Nc1nc2ccccc2n1C1CCC1 52212003 MECBFMHXIYBUGS-UHFFFAOYSA-N 187.246 2.344 0 40 AEAB CCOC(=O)c1ccc(F)s1 67802938 WBYGDDWLFVJENM-UHFFFAOYSA-N 174.196 2.064 0 40 AEAB Cc1cc([C@H]2CCCN2)cnc1Cl 72217764 AQRIGFVIKRKWKK-SECBINFHSA-N 196.681 2.468 0 40 AEAB Cc1cnccc1[C@@H]1CCCN1C 72219499 BDZMYRPRYKWNDX-NSHDSACASA-N 176.263 2.157 0 40 AEAB CC(C)(C)Sc1ccc(CO)cn1 72225738 LDDUKNBWWCFUHF-UHFFFAOYSA-N 197.303 2.465 0 40 AEAB O=C(O)C1CC2(CCCC2)C1 83165637 FEWWZRASPPGKAN-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB in-vitro CC1(C)[C@H](O)[C@@H]2CC[C@]1(C)C2 103612107 FWLIIRMKQDLQIM-NQMVMOMDSA-N 154.253 2.194 0 40 AEAB c1ccc(-n2ncc3cccnc32)cc1 369656 UJDGVHVIOMSXMR-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB CCCCSC(=N)O 1737529 PBAZSPGJWCBODN-UHFFFAOYSA-N 133.216 2.012 0 40 AEAB CC(C)[C@@H](C)NCC(F)(F)F 19512106 NKHZHDBLXGUHAA-ZCFIWIBFSA-N 169.190 2.183 0 40 AEAB in-vitro CCC[C@H](C)CNC1CCC(O)CC1 20089581 MLBGRZRRQIRMIF-UNXYVOJBSA-N 199.338 2.316 0 40 AEAB Oc1nc(Cl)nc2c(F)cccc12 26899545 JBJJUYGWMUSZQW-UHFFFAOYSA-N 198.584 2.128 0 40 AEAB Cc1cc(-c2cc[nH]n2)c(C)o1 32501646 AQTOVVXGWMACPK-UHFFFAOYSA-N 162.192 2.287 0 40 AEAB Cc1cc(F)ccc1C(C)(C)O 55191803 VAQDKEXTNJUSGO-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB CC(C)O[C@@H]1CCCCCC[C@@H]1N 62711979 YKXNQIMFVMXFHC-WDEREUQCSA-N 185.311 2.462 0 40 AEAB C[C@]1(c2cccs2)C[C@@H]1CO 70453202 AHNKKXRVSXWORG-APPZFPTMSA-N 168.261 2.018 0 40 AEAB Cc1cn2cc(C)sc2n1 96191400 VWHQYKUWPFOEHP-UHFFFAOYSA-N 152.222 2.013 0 40 AEAB CC1(C)[C@@H]2C[C@@H]1CC=C2CCN 100114702 SIZTVXYVPBPGJR-VHSXEESVSA-N 165.280 2.328 0 40 AEAB in-vitro Cc1cc(C=O)cn1C(C)C 113768578 DVCYOULIYVUCBJ-UHFFFAOYSA-N 151.209 2.190 0 40 AEAB COCc1nn(C(C)C)cc1Cl 408715125 AOSYVALNBJCROY-UHFFFAOYSA-N 188.658 2.264 0 40 AEAB Cc1ccc2[nH]cc(C[C@@H](C)N)c2c1 204381 RFQYMARILQADNV-SECBINFHSA-N 188.274 2.366 0 40 AEAB CC1=C[C@@H]2C(=O)N(C)[C@H]1c1ccccc12 1705842 FJNKRZASRUTEKU-NWDGAFQWSA-N 199.253 2.243 0 40 AEAB N[C@H](c1cc(F)ccc1F)C1CC1 3739477 WTUQJXAMZDXBID-JTQLQIEISA-N 183.201 2.375 0 40 AEAB in-vitro C[C@@H]1CC[C@@](C)(CO)[C@H](C)C1 3882928 REGYHIGUVRNVAW-BBBLOLIVSA-N 156.269 2.441 0 40 AEAB CC[C@H](C)C[C@H](C)NC 5924842 FEDBJCMDAJPNJY-YUMQZZPRSA-N 129.247 2.031 0 40 AEAB CCOc1ccc(C=N)cc1OC 6489597 LBJYYWGSTKRGIZ-UHFFFAOYSA-N 179.219 2.092 0 40 AEAB Fc1ccc(C2=CCO2)cc1 12429085 DBIZOMDDJDDNFH-UHFFFAOYSA-N 150.152 2.197 0 40 AEAB O=Cc1cc(-c2ccc(F)cc2)n[nH]1 20270486 DIEFGIFVAQALIZ-UHFFFAOYSA-N 190.177 2.028 0 40 AEAB C[C@H](N)Cc1ccc2ccccc2n1 26516255 HQWPUEXBWBCCAS-VIFPVBQESA-N 186.258 2.125 0 40 AEAB Cc1ccc2ccc(C=O)c(O)c2n1 34762334 SEBSWWFAYYLUHF-UHFFFAOYSA-N 187.198 2.061 0 40 AEAB CCOCCN[C@@H](C)c1ccc(C)o1 35151432 YHDSVTJMAZVEJZ-JTQLQIEISA-N 197.278 2.275 0 40 AEAB CC(C)Nc1cccc(F)c1N 37419133 MWTDLGUALTZRCA-UHFFFAOYSA-N 168.215 2.228 0 40 AEAB in-vitro CCCCOc1ccc(C=O)c(O)c1 39311046 IIBJCLKHWASJIO-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB O=Cc1c[nH]nc1-c1ccc(Cl)o1 74240766 NFMRQRLKOJXBOP-UHFFFAOYSA-N 196.593 2.136 0 40 AEAB C[C@]12CC[C@H]3[C@H](C[C@@]31C)C2=O 100015333 GKZKZITYBMINAL-MFDQJXRNSA-N 150.221 2.012 0 40 AEAB O=c1cc(Cl)nc(C2CCCC2)[nH]1 217729367 LEXXQQLUBBTJNW-UHFFFAOYSA-N 198.653 2.081 0 40 AEAB C[C@H]1[C@H](c2ccccc2)[N@@]1C 1857897680 MKCZABZZOZOQTK-GDPRMGEGSA-N 147.221 2.062 0 40 AEAB COc1ccc(C[C@H](C)C(C)=O)cc1 6021000 NWOQMCFVOCINBU-VIFPVBQESA-N 192.258 2.463 0 40 AEAB CC(=O)N(C)c1c(C)cccc1C 6071664 FPQRDECXMGHKJX-UHFFFAOYSA-N 177.247 2.286 0 40 AEAB CC[C@@H](N)CCc1ccccc1 12502753 NLSQENXHYZSNFE-LLVKDONJSA-N 163.264 2.357 0 40 AEAB in-vitro CC1(C)Oc2ccc(C=O)cc2O1 32202782 DVERJBIPBLPJQR-UHFFFAOYSA-N 178.187 2.006 0 40 AEAB CN(c1ncccn1)C1CCCCC1 33012171 WFADQFSEAACQMN-UHFFFAOYSA-N 191.278 2.246 0 40 AEAB CC[C@@H](O)c1cccc(OC)c1 33823525 OTBXPRJLIYBQHF-SNVBAGLBSA-N 166.220 2.139 0 40 AEAB in-vitro NC[C@H]1CCCO[C@H]1c1ccccc1 38342006 PFCSXYMDUSDGAZ-NEPJUHHUSA-N 191.274 2.113 0 40 AEAB in-vitro CCC(=O)N[C@H](C)CCc1ccco1 58280856 NJLUEOSEXYCNBU-SECBINFHSA-N 195.262 2.127 0 40 AEAB CC(=O)c1cc(Cl)c(F)cc1O 60324758 VOQMFPPAYMCUTJ-UHFFFAOYSA-N 188.585 2.387 0 40 AEAB CCO[C@H]1CCCC[C@@H]1CC(=O)O 82392216 QJTYPXVNGXVXRA-BDAKNGLRSA-N 186.251 2.056 0 40 AEAB Nc1cc2c(cc1S)CCCC2 82728842 BKVATZJJRSFXPF-UHFFFAOYSA-N 179.288 2.436 0 40 AEAB Cc1ccc(N)c(NC2CC2)c1 87149460 PHPIFJQMTFILQM-UHFFFAOYSA-N 162.236 2.152 0 40 AEAB O=C1C[C@@H]2C[C@@H]3C[C@H](C2)[C@H]1C3 100123414 BYLLPDFBHUIPKF-FNCVBFRFSA-N 150.221 2.012 0 40 AEAB c1ccc(CN2CSC2)cc1 104506333 QIVIOXGNWZXCER-UHFFFAOYSA-N 165.261 2.150 0 40 AEAB CC1CC([C@H](O)C(C)C)C1 232724596 DTYQBZSSFMCXLU-AMDVSUOASA-N 142.242 2.049 0 40 AEAB Oc1cccc(OC(F)F)c1F 238725400 RJGODSHKLWWWGC-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB Cc1ccc(O)c(NC(=O)C(C)C)c1 1017084 WPFYTIRJLCMYPL-UHFFFAOYSA-N 193.246 2.295 0 40 AEAB CCCN(C(C)=O)c1ccccc1 1680356 PREAZHGTUOIWRL-UHFFFAOYSA-N 177.247 2.450 0 40 AEAB CCCCCC[C@@H](O)C[C@@H](C)O 1696983 AMJXRWSHIASCAM-NXEZZACHSA-N 174.284 2.089 0 40 AEAB CCCCCC[C@H](O)C[C@H](C)O 1696984 AMJXRWSHIASCAM-UWVGGRQHSA-N 174.284 2.089 0 40 AEAB O[C@@H]1C/C=C/CCCCC1 1720739 XLKHATUYSOTHTJ-HYYFJVDXSA-N 140.226 2.258 0 40 AEAB O[C@H]1CCC[C@H]2CCCC[C@@H]12 3861202 NDZOISQLWLWLEW-BBBLOLIVSA-N 154.253 2.338 0 40 AEAB CCNc1cc(OC)ccc1OC 19737814 MOQAKHHXCJFFGM-UHFFFAOYSA-N 181.235 2.136 0 40 AEAB CCc1c(C=O)c(C)n(C)c1C 22122135 SHZAOJBJWLWHLP-UHFFFAOYSA-N 165.236 2.017 0 40 AEAB Clc1ccc(-c2ccccn2)nn1 26420565 AMFHCPNKSNMCGD-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB in-vitro CCC(=O)c1cccnc1Cl 34334354 WRFVUKKYMCMEHC-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB Oc1cc(F)ccc1OC(F)(F)F 40448533 MCDADXAFWZCUOK-UHFFFAOYSA-N 196.099 2.430 0 40 AEAB c1ccc2c(c1)C[C@@H](n1ccnc1)CN2 41671611 VWTHZNXJNMCGAI-LLVKDONJSA-N 199.257 2.092 0 40 AEAB in-vitro CC(C)SCC1CCNCC1 43498238 HLBDMYKHMQQBRQ-UHFFFAOYSA-N 173.325 2.128 0 40 AEAB CC[C@@H](O)c1ccc(Cl)nc1 72225849 DOBCZENUOWMERS-SSDOTTSWSA-N 171.627 2.178 0 40 AEAB CC(C)c1ccnc(Cl)c1N 74310631 AKJZFWUCHLFEOT-UHFFFAOYSA-N 170.643 2.441 0 40 AEAB Cc1ccc2c(C(=O)O)cn(C)c2c1 82588267 SVYBKZGDBUOXEV-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB C[C@@H]1CNC[C@H](c2ccccc2)C1 82868724 LWWZHBFSFLPGPG-CMPLNLGQSA-N 175.275 2.400 0 40 AEAB Cc1cc2c(cc1Cl)[C@@H](N)CO2 104674614 SXAPRIFRYFMVSC-QMMMGPOBSA-N 183.638 2.041 0 40 AEAB CCCCO[C@@H]1CN[C@H](C(C)C)C1 217854179 JUMFSQOGSNWFSI-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB Cc1cccc(-c2ccc(N)c(C)n2)n1 225758883 CUVPXZLRBLXXKZ-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB NCC1C[C@@H]2CCC[C@@H](C1)C2F 225799296 ANGOBKURUPZDPT-ZNHWEVIXSA-N 171.259 2.110 0 40 AEAB CCCCn1ccc(COCC)n1 408715660 ZWFAJDDEMWEJIK-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB C[C@H]1CC(C)(C)Cc2n[nH]cc21 575424059 JWHURYPPQOMWAJ-ZETCQYMHSA-N 164.252 2.486 0 40 AEAB CC(C)CNC(=O)/C=C/c1ccco1 574608 YLJLZENBJZOJPQ-AATRIKPKSA-N 193.246 2.065 0 40 AEAB CNCC(C)(C)c1ccccc1 1678372 XAULHYUJKOOAEB-UHFFFAOYSA-N 163.264 2.184 0 40 AEAB in-vitro C[C@H](N)CSCc1ccccc1 1718883 YBXUPVOPTJSFNL-VIFPVBQESA-N 181.304 2.267 0 40 AEAB c1ccc(-c2nncs2)cc1 3642208 ZMJRUUBDMPKHJS-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB COc1c(C)cc(C(=O)O)c(C)c1C 3847148 ZZTAOGHGXQTDBH-UHFFFAOYSA-N 194.230 2.319 0 40 AEAB c1ccc2c(c1)ccc1n[nH]nc12 5117531 YTZPUTADNGREHA-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB Cc1nc2cc(C)c(O)c(C)c2[nH]1 5401884 YWRGTBMBSBRLRH-UHFFFAOYSA-N 176.219 2.194 0 40 AEAB CC(=O)O[C@H]1C[C@H]2CCCC[C@H]12 5409941 RBMSNDOXMMVUIK-UTLUCORTSA-N 168.236 2.128 0 40 AEAB c1ccc2c(c1)[C@@H]1CC[C@H]2N1 6117472 SYZUAZULBPRFAP-AOOOYVTPSA-N 145.205 2.166 0 40 AEAB c1cnc2ccc3c(c2c1)COCO3 13283053 YLRMOPOEEQVTLX-UHFFFAOYSA-N 187.198 2.101 0 40 AEAB COC[C@H](C)N[C@H](C)c1ccccc1 19904515 HHFZWXFMMPLCHM-WDEREUQCSA-N 193.290 2.372 0 40 AEAB CCCCN(C)CC[C@H]1CCCCN1 26516786 PSLHBKKHZKMUKL-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB O=c1cc[nH]c2c(Cl)cc(F)cc12 35731145 KJFKEPARHUXZHC-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB CCCNCCc1cccc(F)c1 36154472 ZIUJDDJUZGZVOO-UHFFFAOYSA-N 181.254 2.368 0 40 AEAB in-vitro CC(C)[C@@H](C)NCC1(O)CCCCC1 37885387 BYDCHQMUSSBSLB-LLVKDONJSA-N 199.338 2.316 0 40 AEAB Cc1cc(F)ccc1/C=C/CO 70452839 UJUCXJVQKKEKKL-NSCUHMNNSA-N 166.195 2.140 0 40 AEAB CC[C@@]1(C)CCCNCC1 72284479 QNGRDGNCWCJLJO-VIFPVBQESA-N 141.258 2.176 0 40 AEAB in-vitro CNC1(c2ccccc2)CCC1 84329782 IGVLHXBWKQCGET-UHFFFAOYSA-N 161.248 2.285 0 40 AEAB NC(=O)CCCCc1ccc(F)cc1 88263862 ROBGHCKWMDMNJD-UHFFFAOYSA-N 195.237 2.024 0 40 AEAB in-vitro CC(=O)c1c(C)cncc1Cl 95763804 SRKOVHQCUVPMTG-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB Fc1cccc2c1C1(CC1)CN2 95835479 MGEYUTFAYKRGMG-UHFFFAOYSA-N 163.195 2.283 0 40 AEAB C[C@H](O)Cc1ccc(F)c(Cl)c1 96543430 NJKRSDSCSLFOPB-LURJTMIESA-N 188.629 2.402 0 40 AEAB O=Cc1cc(F)cc(N2CCCC2)c1 209833253 HJYBRNVRDGZKKH-UHFFFAOYSA-N 193.221 2.238 0 40 AEAB CCn1c(C)ccc1CNC1CC1 226019203 YHZHPTYECXGPRD-UHFFFAOYSA-N 178.279 2.068 0 40 AEAB Cc1cc(C2CC(C)C2)[nH]n1 252493662 NFDLXOZTWGRHDX-UHFFFAOYSA-N 150.225 2.232 0 40 AEAB Cc1nc(C)c(CN2CCCC2)s1 334736731 NGKFUZUQWUZYOG-UHFFFAOYSA-N 196.319 2.356 0 40 AEAB c1ccc(-c2cn3c(n2)CCC3)cc1 241083 PPYLPCSLYXBQRM-UHFFFAOYSA-N 184.242 2.496 0 40 AEAB CC1(C)C2CCC1(C(=O)O)CC2 1678324 ICBQBQPJLPHGKS-UHFFFAOYSA-N 168.236 2.287 0 40 AEAB CCCc1cc(OC)c2c(c1)OCO2 2572638 KRJIWNLPONWPOO-UHFFFAOYSA-N 194.230 2.376 0 40 AEAB in-vitro CN1C(=O)CCSc2ccccc21 5051645 SWLPEEUPLOKPNS-UHFFFAOYSA-N 193.271 2.145 0 40 AEAB COC(=O)/C=C(\C)c1ccccc1 16969432 TYXHBFGDAZRKNT-CMDGGOBGSA-N 176.215 2.263 0 40 AEAB Cc1ccc2snc(C(=O)O)c2c1 21148284 OASMYKUXMJUVAF-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CCCC(CCC)C(=O)OC 28395624 WPRYUWYMOZQHIY-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB CC1CCC(NC(=O)[C@@H]2C[C@@H]2C)CC1 33029105 AEAQKGVDSZLKLM-QONHTCSSSA-N 195.306 2.337 0 40 AEAB O=C(O)c1ccc2c(c1)CCC=C2 34179655 PPNYJZJSGMBUPH-UHFFFAOYSA-N 174.199 2.344 0 40 AEAB in-vitro N[C@H](c1ccccc1)C1CCOCC1 61671341 NZONHTNKOWGTPR-GFCCVEGCSA-N 191.274 2.113 0 40 AEAB CNC/C=C/c1ccc(F)cc1C 70452840 TWIMOIPGHUVKQP-ONEGZZNKSA-N 179.238 2.367 0 40 AEAB Cc1ncc([C@H](C(=O)O)C(C)C)s1 82911978 KVZJWHKQHUZHLD-MRVPVSSYSA-N 199.275 2.276 0 40 AEAB O=C1CCCCc2ccoc21 143985536 IYIIAEXZRYWLQF-UHFFFAOYSA-N 150.177 2.189 0 40 AEAB CCCC[C@@H]1C[C@@H](O)CN1CCCC 217879777 WGIMVCXZMNMXLW-VXGBXAGGSA-N 199.338 2.412 0 40 AEAB CCCCOc1ncccc1C=O 233003964 OAFJUDLTPYGNCG-UHFFFAOYSA-N 179.219 2.073 0 40 AEAB CC[C@H](O)c1cc(C)ccc1O 3846804 OLLBLTYKHMOLHM-VIFPVBQESA-N 166.220 2.144 0 40 AEAB CN1CC(C)(C)C(=O)c2ccccc21 5011901 CDRRBVFIMBIPIT-UHFFFAOYSA-N 189.258 2.345 0 40 AEAB CCCCNC(=O)c1ccoc1C 6042673 GUINEBKPWPFUIW-UHFFFAOYSA-N 181.235 2.118 0 40 AEAB COC(=O)/C=C(\C)CC[C@H]1OC1(C)C 16954796 PXUXWXTUDYATST-FCZSHJHJSA-N 198.262 2.063 0 40 AEAB CCC(=O)CC(=O)c1cccc(F)c1 20375517 XQIYCKLQZLJYII-UHFFFAOYSA-N 194.205 2.378 0 40 AEAB O=C1CCCOc2c(F)cccc21 36926601 XSZUYAKLQVPHRK-UHFFFAOYSA-N 180.178 2.181 0 40 AEAB CC(C)(C)Nc1cncc(Cl)n1 42783866 WWHVPSOLTACOMB-UHFFFAOYSA-N 185.658 2.340 0 40 AEAB in-vitro CNc1cc(OC)ccc1Cl 43317747 JQLLDKAGQPZGQD-UHFFFAOYSA-N 171.627 2.390 0 40 AEAB Nc1cccc([C@@H]2CCCCN2)c1 45076915 XEHNHPSPUUVWGH-NSHDSACASA-N 176.263 2.083 0 40 AEAB CC1CCC2(CCNC2)CC1 47218702 SGJOFPWLAFWQEP-UHFFFAOYSA-N 153.269 2.176 0 40 AEAB in-vitro Cc1ccccc1-c1cnn(C)c1 49805059 FKIAQFGFRVFMRL-UHFFFAOYSA-N 172.231 2.396 0 40 AEAB O=C1c2ccccc2OCC12CC2 71489088 VIYPIHVEAISRIU-UHFFFAOYSA-N 174.199 2.042 0 40 AEAB c1cc(C2=NCCC2)cs1 72221671 FTWXUWWOOXMCMZ-UHFFFAOYSA-N 151.234 2.331 0 40 AEAB CC1CC(CNC(C)C)C1 72226614 XRRUNIXPVZDEDP-UHFFFAOYSA-N 141.258 2.031 0 40 AEAB CCCOCc1ccn(C(C)C)n1 408715121 ANCIUCDYVXOTIA-UHFFFAOYSA-N 182.267 2.391 0 40 AEAB CCCC(=O)N1CCc2ccccc21 1505273 MTRQEDCVGYSTNL-UHFFFAOYSA-N 189.258 2.376 0 40 AEAB CN(Cc1ccccc1)C(=S)S 1606737 KVRJHAJGPHILSK-UHFFFAOYSA-N 197.328 2.333 0 40 AEAB in-vitro CCC/C=C(\CC)CO 2005682 JSRFYJBJQPGAAA-SOFGYWHQSA-N 128.215 2.115 0 40 AEAB Cc1ccc2c(c1)sc1nncn12 2024923 HRBVAEOOKCYONQ-UHFFFAOYSA-N 189.243 2.252 0 40 AEAB COc1ccc([C@@H](C)C(C)=O)cc1 2032325 OWMXLURRBPTXHT-QMMMGPOBSA-N 178.231 2.388 0 40 AEAB CC[C@@H]1CC[C@@H](C)N(N=O)C1 4429773 YRUUIZUNYWSULG-HTQZYQBOSA-N 156.229 2.178 0 40 AEAB C[C@@H]1CC[C@@H](C)[C@@H](C)C1=O 6031070 BUKYTXOAQJIBTL-BWZBUEFSSA-N 140.226 2.258 0 40 AEAB Cc1ccc(CC[C@@H](C)N)cc1 9280624 IOXFPJGJBFBIRQ-SNVBAGLBSA-N 163.264 2.275 0 40 AEAB CC12C[C@@H]3C[C@H](C1)CC(N)(C3)C2 27640856 MWMFMCTUGUZSJJ-IXBNRNDTSA-N 165.280 2.304 0 40 AEAB in-vitro O=c1cc(O)c2c(Cl)cccc2o1 38283498 IEAZCJCNBVWFII-UHFFFAOYSA-N 196.589 2.152 0 40 AEAB Fc1ccccc1-c1cnco1 38337308 HDKNUPYIAZOZMC-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB CC(C)[C@H](C)NC(=O)c1ccco1 70224940 LZRMAVPCWKBUBS-QMMMGPOBSA-N 181.235 2.054 0 40 AEAB O=CN1CCC[C@H]1c1ccsc1 72221675 NILCHPIWQQJEJV-VIFPVBQESA-N 181.260 2.041 0 40 AEAB Cc1cc(C)c([C@H](C)NN)cc1C 82529533 OLBMMVGDWFEHAA-JTQLQIEISA-N 178.279 2.136 0 40 AEAB CCC[C@H](CCCn1cccn1)OC 85396373 YLPJIHIZKZWRGT-LLVKDONJSA-N 196.294 2.478 0 40 AEAB O=C(O)/C1=C\CCCCCC1 104098249 VHXADKWNENAESO-VURMDHGXSA-N 154.209 2.352 0 40 AEAB CCOC(=O)N[C@@H]1C[C@H]2C=C[C@H]1CC2 104115377 BYMDTBMTLHXZKJ-LPEHRKFASA-N 195.262 2.087 0 40 AEAB C=Cc1cccnc1Cl 140297681 YNQSFJGDFNZZMI-UHFFFAOYSA-N 139.585 2.378 0 40 AEAB CCOC(=O)CC1CCC(F)CC1 260945013 LEAPCVFDLDZREB-UHFFFAOYSA-N 188.242 2.468 0 40 AEAB CCOc1ccc(CO)cc1CC 642814797 XQWLFXUNMIAXIC-UHFFFAOYSA-N 180.247 2.140 0 40 AEAB Cc1cccnc1NC(=O)C1CCC1 364234 OTYNHKVIYAYXCB-UHFFFAOYSA-N 190.246 2.129 0 40 AEAB Cn1cc(Cl)c2ccccc2c1=O 1577890 RIKNZRRNPCBUFR-UHFFFAOYSA-N 193.633 2.192 0 40 AEAB c1ccc2c(c1)CCC[C@]21CCNC1 2391697 QAQOIXBLPQERTB-CYBMUJFWSA-N 187.286 2.254 0 40 AEAB CCC(C)(C)F 2581435 HLLCNVLEVVFTJB-UHFFFAOYSA-N 90.141 2.145 0 40 AEAB O=C1c2ccccc2C[C@@H]2C=CC=CN12 3847867 JIZCUNVAAHORBG-NSHDSACASA-N 197.237 2.137 0 40 AEAB CC(C)(C)c1nccs1 32153934 DQAIZGWCKXJRSP-UHFFFAOYSA-N 141.239 2.441 0 40 AEAB CC(C)CNc1ccc(O)cc1 37131862 PAGULGKYMQWKBN-UHFFFAOYSA-N 165.236 2.460 0 40 AEAB Cc1nn(C(C)(C)C)c(N)c1Cl 43664955 ZZAQVPKNUVBBJC-UHFFFAOYSA-N 187.674 2.182 0 40 AEAB Cc1ccc(NC2CC2)c(C(=O)O)c1 52981734 XMNFWFORFDBBNA-UHFFFAOYSA-N 191.230 2.268 0 40 AEAB Cc1cc(F)ccc1[C@H]1C[C@H]1CN 54587156 WJMIKVCEQHTAPZ-KWQFWETISA-N 179.238 2.196 0 40 AEAB Cc1cccc2c1C[C@@H](C(=O)O)S2 62712011 VPFXCAZMCSTHAL-VIFPVBQESA-N 194.255 2.096 0 40 AEAB Cc1nc(NC(C)C)ccc1C=O 72224034 IHKLQZAESWPQEE-UHFFFAOYSA-N 178.235 2.023 0 40 AEAB COc1ccc(C(F)F)cc1O 107256337 GZVNUZOOSIANFI-UHFFFAOYSA-N 174.146 2.338 0 40 AEAB Oc1cc(C2CCC2)nc(C2CC2)n1 238700395 QXDKXEIDLWVTRG-UHFFFAOYSA-N 190.246 2.327 0 40 AEAB C[C@@]12CC[C@@H](C[C@@H]1O)[C@]2(C)CF 252499927 SJFZVYNLPRTAHB-QEYWKRMJSA-N 172.243 2.143 0 40 AEAB CC1(C)C[C@@H]1C(=O)Nc1nccs1 306539349 NBNIFIDADJGOGH-ZCFIWIBFSA-N 196.275 2.128 0 40 AEAB Fc1cnc(OC2CCCCC2)nc1 585651928 RSYKYSGTHWKJHK-UHFFFAOYSA-N 196.225 2.327 0 40 AEAB CC(C)(C)c1ccc(C(=N)N)cc1 1437949 NFNSHLXROFMSCN-UHFFFAOYSA-N 176.263 2.268 0 40 AEAB in-vitro Cc1cc(N)c2ccccc2c1O 1673578 UGQFCTZXVAPVCS-UHFFFAOYSA-N 173.215 2.436 0 40 AEAB endogenous,in-man Cc1ccc(O)cc1CCCCO 1689975 MPHHXMFSRLHDPY-UHFFFAOYSA-N 180.247 2.016 0 40 AEAB O=C(O)/C=C/c1cccc2ncccc12 2504902 LUAHCZJWMSXHLJ-VOTSOKGWSA-N 199.209 2.333 0 40 AEAB Nc1cccc2c1CCC=C2 4367250 AKAQTNFQSKMGQS-UHFFFAOYSA-N 145.205 2.228 0 40 AEAB NCc1ccc(-c2ccco2)cc1 5177623 TVKRLJUMZZXOHG-UHFFFAOYSA-N 173.215 2.405 0 40 AEAB biogenic C/C(=C/C(=O)O)c1ccccc1 17147656 PEXWJYDPDXUVSV-FPLPWBNLSA-N 162.188 2.175 0 40 AEAB CC(C)(N)[C@@H](O)c1ccccc1Cl 19684221 BZQXKOMINIMWBU-VIFPVBQESA-N 199.681 2.111 0 40 AEAB Cc1cc(C(=O)NC2CC2)c(C)s1 32747795 PUECNEGXTPJXNM-UHFFFAOYSA-N 195.287 2.257 0 40 AEAB Oc1ccc(Cc2ccncc2)cc1 33947843 FQNZRIMTMGOVMD-UHFFFAOYSA-N 185.226 2.378 0 40 AEAB Fc1ccc(F)c([C@@H]2CCCNC2)c1 38539243 GUJLZNVKQIMECO-MRVPVSSYSA-N 197.228 2.432 0 40 AEAB in-vitro COc1ccc(C)cc1C(C)(C)O 55261494 MIEUCYWYBMEPQV-UHFFFAOYSA-N 180.247 2.231 0 40 AEAB CCC(=O)N(C)CCc1ccccc1 57994417 PQXPPEANCUGPFB-UHFFFAOYSA-N 191.274 2.098 0 40 AEAB Cc1[nH]c2ccncc2c1C 82046686 ZZVWNRTXIFOYHL-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB CC(C)C[C@H](C(=O)O)C1CC1 84328988 PSGARCCCISVQMX-QMMMGPOBSA-N 156.225 2.143 0 40 AEAB NCc1cccc2c(O)cccc12 90225705 PXQCMSAJWSZTNW-UHFFFAOYSA-N 173.215 2.004 0 40 AEAB in-vitro COP(=O)(CC=C(C)C)OC 98175082 PMHUPJRTEQENJD-UHFFFAOYSA-N 178.168 2.439 0 40 AEAB Cc1occc1C(=O)[C@H]1CCCC1=O 105748124 RHLRAROVSOBBBC-VIFPVBQESA-N 192.214 2.140 0 40 AEAB CC(=O)c1ccc(C=O)c(C)c1 165994441 MFOWNZGDUAVXDK-UHFFFAOYSA-N 162.188 2.010 0 40 AEAB C[Si](C)(CO)Cc1ccccc1 195760978 GDDIRYOAIHJQMO-UHFFFAOYSA-N 180.323 2.008 0 40 AEAB CNC(=O)N1CCCC12CCCCC2 334343697 MOWIRKQYZDVHGC-UHFFFAOYSA-N 196.294 2.125 0 40 AEAB COc1ccc(-c2cc(O)on2)cc1 56344 SPEUJBIXBXBICC-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB CCNC(=O)/C=C/c1ccc(C)cc1 582642 YNZICNXBARPYIX-CMDGGOBGSA-N 189.258 2.144 0 40 AEAB Cc1cc(C)c2c(O)ccc(O)c2n1 1673835 SBYXQKXEWBNCIL-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB Fc1cnc2ccccc2c1 1698486 UFIGOYSEDNHKGT-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB Cc1cc(C)c2c(c1)CC2=O 1731642 LWHHDDZFBOKZDJ-UHFFFAOYSA-N 146.189 2.042 0 40 AEAB O[C@@H]1CCC[C@H]2CCCC[C@@H]12 3861203 NDZOISQLWLWLEW-OPRDCNLKSA-N 154.253 2.338 0 40 AEAB in-vitro Cc1ccccc1NC(=O)O 11917772 AXVPVXHGWJWEPI-UHFFFAOYSA-N 151.165 2.085 0 40 AEAB c1ccc2c(c1)CSCCN2 13516870 IYXJNKJVUJDDPN-UHFFFAOYSA-N 165.261 2.345 0 40 AEAB CCN[C@@H](CC(=O)O)C1CCCCC1 26895912 NDLJZKVFGYXKPI-JTQLQIEISA-N 199.294 2.020 0 40 AEAB CC1(C)CC(=O)Nc2ccccc2N1 38887912 LHMWSVAJMJMOSV-UHFFFAOYSA-N 190.246 2.219 0 40 AEAB in-vitro O=CN1CCCC[C@@H]1c1cccs1 39320359 BYIAOHWOVZELOT-SECBINFHSA-N 195.287 2.432 0 40 AEAB Cc1ccccc1Cn1ccnc1 39378570 QQVXKFHWFITTNU-UHFFFAOYSA-N 172.231 2.240 0 40 AEAB Oc1ccc(-c2ccno2)cc1F 62710005 ASBQNWZGISEQTB-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB CN[C@H]1C[C@@H](C)c2ccccc21 70453384 OIBYJAOBRKQJEL-KCJUWKMLSA-N 161.248 2.454 0 40 AEAB CC[C@@H](CC(=O)O)c1cccc(O)c1 82893998 DRDPHYFLROSGMN-QMMMGPOBSA-N 194.230 2.361 0 40 AEAB CSc1cc(F)c2cn[nH]c2c1 90413796 JMBHUZWPTZHEGE-UHFFFAOYSA-N 182.223 2.424 0 40 AEAB Nc1nsc2cccc(F)c12 228970853 ORVDTYSGCPTYFQ-UHFFFAOYSA-N 168.196 2.018 0 40 AEAB CCC[C@H](C)CN[C@H]1CCCC[C@H]1O 238855890 TVVSKYZZBGZXPD-SDDRHHMPSA-N 199.338 2.316 0 40 AEAB CCN1CC=C(C(F)(F)F)CC1 256051194 ICDIVXUSZMSARU-UHFFFAOYSA-N 179.185 2.201 0 40 AEAB CCOC(=O)c1cc(Cl)ccc1N 1437424 XWWBMLMEVRIPSX-UHFFFAOYSA-N 199.637 2.099 0 40 AEAB CC1(C)[C@H]2CC[C@@H]1[C@H](CO)C2 5046124 CXFIRPMLQGWKPT-XHNCKOQMSA-N 154.253 2.051 0 40 AEAB CCc1ccc2[nH]c(C)cc(=O)c2c1 5318562 SATXLRUGTDDSCH-UHFFFAOYSA-N 187.242 2.399 0 40 AEAB CC[C@H](C)P(=O)(N(C)C)N(C)C 5599294 XRUAEMBMYPMOSU-QMMMGPOBSA-N 192.243 2.101 0 40 AEAB CC[C@H](C)NC(=S)N[C@H](C)CC 12418664 QTOGVESSTRJHKB-OCAPTIKFSA-N 188.340 2.048 0 40 AEAB in-vitro NC1(Cc2cccc(Cl)c2)CC1 16755387 ZITVXSWBAGXPBK-UHFFFAOYSA-N 181.666 2.374 0 40 AEAB CCCC[C@H]1CCC(C(=O)O)=NC1 31614587 VNAADMGMKMLUDU-QMMMGPOBSA-N 183.251 2.112 0 40 AEAB Cc1ccccc1[C@@H]1CN[C@@H](C)CO1 32008385 OLLIJLILAIMCRH-JQWIXIFHSA-N 191.274 2.044 0 40 AEAB in-vitro CC[C@@H]1CCCCCCN1 79848984 IRVASJSBQNYIBS-SECBINFHSA-N 141.258 2.319 0 40 AEAB NCc1ccnc(-c2cccs2)c1 82636495 BGKFBHHGCJBNPB-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB CC(F)(F)C1CCC(=O)CC1 95628636 HYFKZTVCPKKMAU-UHFFFAOYSA-N 162.179 2.401 0 40 AEAB COC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102403397 ZLMBIBYKVIDMHO-JLIMGVALSA-N 197.278 2.167 0 40 AEAB Fc1ccc(CC2COC2)cc1 257197766 ITQOMAPWTVYSNQ-UHFFFAOYSA-N 166.195 2.015 0 40 AEAB c1ccc2c(C3=NCCN3)cccc2c1 2019561 MDCXOIKCXHEYQK-UHFFFAOYSA-N 196.253 2.190 0 40 AEAB Cc1ccc(C)c(C(=O)O)c1C 2036077 JRUKSSBDIZXQDX-UHFFFAOYSA-N 164.204 2.310 0 40 AEAB O[C@]12CCC[C@H]1c1ccccc12 3847731 BKQSPUYYVDBZEF-QWRGUYRKSA-N 160.216 2.155 0 40 AEAB CCCCn1nc(C)c(C=O)c1C 4384216 NFYDOXTUOFDYPA-UHFFFAOYSA-N 180.251 2.113 0 40 AEAB CC(=O)C1(c2ccc(F)cc2)CC1 11885485 BRFHOENHAYWVCD-UHFFFAOYSA-N 178.206 2.446 0 40 AEAB CC[C@@H](C)CNC[C@H]1CCCN1CC 20091986 YDGZVZMIRHOJPM-VXGBXAGGSA-N 198.354 2.106 0 40 AEAB Cc1ccccc1[C@H]1C[C@H]1CN 41167674 NIZRNCXPTRPDNO-ONGXEEELSA-N 161.248 2.057 0 40 AEAB O=C(O)[C@@H]1CCc2cccc(Cl)c21 57490117 VGTKWUFJTDUXJN-SSDOTTSWSA-N 196.633 2.454 0 40 AEAB COc1ccc([C@H]2CN[C@@H](C)C2)cc1 68576671 QVGZCXWSVLIGDZ-GXSJLCMTSA-N 191.274 2.161 0 40 AEAB in-vitro C[C@@]1(C(F)(F)F)CCCCN1 95347741 NFFXKDZICOQUPL-LURJTMIESA-N 167.174 2.081 0 40 AEAB O=Cc1ccccc1COCC1CC1 95738693 UDEUBNMRHOBIDL-UHFFFAOYSA-N 190.242 2.426 0 40 AEAB C1=C[C@@H]2[C@H]3CSC[C@@H]3[C@@H]1[C@@H]1C[C@@H]21 103935983 MYTXITCCZAOBDG-IZOAKFFESA-N 178.300 2.418 0 40 AEAB CC(=O)[C@@H]1C[C@H]2CC(C)(C)[C@H]1CC2=O 135728193 VQLRIBXOLZWCTH-GUBZILKMSA-N 194.274 2.217 0 40 AEAB c1ccc(OC[C@H]2CCCCO2)nc1 585653868 AIEAYUBAIHFYTC-SNVBAGLBSA-N 193.246 2.030 0 40 AEAB CCSc1ccc(CCN)s1 4718834 XQNGAHHAHLOQLH-UHFFFAOYSA-N 187.333 2.361 0 40 AEAB COc1ccc(CNCC(C)C)cc1 6883599 IIXBSLNOYQUWJP-UHFFFAOYSA-N 193.290 2.441 0 40 AEAB Cc1ccc(C)c(N[C@H](C)C(=O)O)c1 8702719 PNTJIMNHIRTPKP-SECBINFHSA-N 193.246 2.188 0 40 AEAB C[C@H]1C[C@H]1C(=O)NC1CCCCC1 12986025 XQAWJZJWBWYTTG-WCBMZHEXSA-N 181.279 2.091 0 40 AEAB CC[C@H](C)NCc1ccc(C)o1 19881940 RGSBGXLXKSDCAN-QMMMGPOBSA-N 167.252 2.476 0 40 AEAB CCOC(=O)[C@](C)(F)c1ccccc1 34311071 UFQRMTWDXIONOA-LLVKDONJSA-N 196.221 2.434 0 40 AEAB CCOCCN[C@H]1CCC[C@@H](C)C1 35358960 BGNNRSIHQVGDQK-MNOVXSKESA-N 185.311 2.191 0 40 AEAB O[C@H](c1ccccn1)c1cccs1 40237784 MYBONUSBLZQUNR-SNVBAGLBSA-N 191.255 2.225 0 40 AEAB in-vitro C[C@@H]1CCCC[C@]1(O)C(F)(F)F 43367807 OZRKZYZFYUFGLK-RNFRBKRXSA-N 182.185 2.490 0 40 AEAB O=C(O)C1(Cc2ccccc2)CC1 49805307 PRZXHBOMTVGLPB-UHFFFAOYSA-N 176.215 2.094 0 40 AEAB in-vitro C=CC(=O)N[C@@H]1CC[C@@H](C)C[C@H]1C 69675954 VYNBJLHRPUBNPL-OPRDCNLKSA-N 181.279 2.113 0 40 AEAB Cc1c(F)ccc2nc(C=O)ccc12 85399764 TYGBJEIHGQEZAQ-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB c1cnc(OC2CCCCC2)nc1 98177393 OXLKYYSWKHXXOH-UHFFFAOYSA-N 178.235 2.188 0 40 AEAB NC[C@H]1CCC=CCCC1 104634136 VVDVYPRTAZHSQZ-VIFPVBQESA-N 139.242 2.082 0 40 AEAB C[C@H]1CC[C@@](C)(CN)C1(C)C 217714855 WYKWAOMJLVNRCR-WPRPVWTQSA-N 155.285 2.408 0 40 AEAB Fc1ccc2c(Cl)cnnc2c1 259800063 RURHOYUNMZVFCQ-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB Cc1c[nH]c2cncc(F)c12 953047195 CFDOPDOEAFLOAU-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB O=c1[nH]c(Cl)cc2ccccc12 151247 MIUBFDSCKFOYCX-UHFFFAOYSA-N 179.606 2.182 0 40 AEAB in-vitro NC(=O)C1(c2cccs2)CCCC1 1563315 AUXFPSHKDRUEEV-UHFFFAOYSA-N 195.287 2.045 0 40 AEAB C[C@@H]1CC=CC[C@@H]1C1OCCCO1 1615269 YCJBPOJOZQPIRP-ZJUUUORDSA-N 182.263 2.352 0 40 AEAB C[C@@H]1CN[C@H](c2ccccc2F)C1 3704329 HMNRMNSUXLYVTH-KWQFWETISA-N 179.238 2.496 0 40 AEAB in-vitro Cc1nc(-c2cccc(N)c2)[nH]c1C 20216319 ZTSRKENYTCXROD-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB in-vitro COc1ccc([C@H]2C[C@@H]2[C@@H](C)N)cc1 20391961 JPCICFQEDATLIX-GGZOMVNGSA-N 191.274 2.146 0 40 AEAB CC(C)c1ccccc1CN 34440631 QYZULPRZADBSHN-UHFFFAOYSA-N 149.237 2.269 0 40 AEAB in-vitro Cc1cnc2cccc(O)c2c1 39060330 ITKZLNVBOAPPOI-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CCC(=O)N[C@@H](C)c1cccc(F)c1 40160057 ACEZVFZAEJGHFC-QMMMGPOBSA-N 195.237 2.413 0 40 AEAB CCOc1ccc([C@@H]2C[C@@H]2CO)cc1 70453311 HSFPALAWKRAGOX-PWSUYJOCSA-N 192.258 2.181 0 40 AEAB CC[C@@H](N)c1cnc(Cl)c(C)c1 72225869 KKIGHTHXMGIIKQ-MRVPVSSYSA-N 184.670 2.453 0 40 AEAB COC(=O)c1ccc(C(C)C)c(O)c1 72226050 BOQQKIAGSOLSER-UHFFFAOYSA-N 194.230 2.302 0 40 AEAB C=Cc1ccc(CCCN)cc1 79424140 CNCUSWDGADCPJZ-UHFFFAOYSA-N 161.248 2.221 0 40 AEAB Nc1cccc2oc(=S)[nH]c12 83119766 KIGGZGTUIZRLAP-UHFFFAOYSA-N 166.205 2.073 0 40 AEAB COC(=O)c1occ(Cl)c1Cl 85395565 JNFJXVGMLHTORX-UHFFFAOYSA-N 195.001 2.373 0 40 AEAB COc1cc(F)ccc1CC(C)(C)O 95729136 WSXXCADGGHETLG-UHFFFAOYSA-N 198.237 2.148 0 40 AEAB Oc1cc(-c2cccc(F)c2)on1 96529635 BJSSJWNXGQKMKW-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB C[C@@H]1C(=O)Nc2ccc(Cl)cc21 104354664 RXIFUGHQFJSABJ-YFKPBYRVSA-N 181.622 2.396 0 40 AEAB O=C(O)c1cc(S)cc(Cl)c1 125376127 CJQLUVQZOYJZQX-UHFFFAOYSA-N 188.635 2.327 0 40 AEAB C[Si](C)(C)CN1CCCCC1 195755268 BGDOVVTUNRVOKS-UHFFFAOYSA-N 171.360 2.350 0 40 AEAB CCCC[C@H]1C[C@@H](O)CN1CCC 217879531 IMTTVGTVEJDJJQ-WDEREUQCSA-N 185.311 2.022 0 40 AEAB CC[C@H](C)[C@H]1CCCC[C@H]1NN 253380208 FDSRJXWHIOLHDG-IVZWLZJFSA-N 170.300 2.055 0 40 AEAB CNc1nc(Cl)nc2ccccc12 1556863 WOQPXJFIZBEYCQ-UHFFFAOYSA-N 193.637 2.325 0 40 AEAB in-vitro CC(C)[N+]1=C[C@H](C)C[C@H](C)C1 1662140 BVPJYBCWMBWRIH-ZJUUUORDSA-N 154.277 2.154 0 40 AEAB S=C1SCCCS1 1672774 BVNLWJVULAZODX-UHFFFAOYSA-N 150.293 2.141 0 40 AEAB CCCCC(CC(N)=O)=C(C)C 1710286 XAPFRXKILBHVGR-UHFFFAOYSA-N 169.268 2.388 0 40 AEAB O=C1OCC/C1=C/c1cccs1 1715288 OPWRFALORYGSJB-SREVYHEPSA-N 180.228 2.078 0 40 AEAB CC(=O)c1cc(C)c(C)o1 2572474 KQGQDZWQYUQIAA-UHFFFAOYSA-N 138.166 2.099 0 40 AEAB in-vitro CC(C)CCCCC(=O)O 2584579 OEOIWYCWCDBOPA-UHFFFAOYSA-N 144.214 2.287 0 40 AEAB endogenous,in-man c1ccc(-c2nc3ncncc3[nH]2)cc1 8581311 ULWZFKSDBAAHEI-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB CCOC(=O)/C=C\OC1CCCCC1 17161936 PVUNYKLLMJKHCY-HJWRWDBZSA-N 198.262 2.413 0 40 AEAB COC(=O)c1cccc2ccoc12 34253327 GRNXWZFSEBBLMD-UHFFFAOYSA-N 176.171 2.219 0 40 AEAB FC(F)(F)CNc1cccnc1 34936125 VBKBVAMLBKRKSE-UHFFFAOYSA-N 176.141 2.056 0 40 AEAB in-vitro Cc1ccccc1[C@@H]1C[C@@H]1CO 70453101 CVASUYDWRNVMAY-MWLCHTKSSA-N 162.232 2.091 0 40 AEAB C[C@@H]1C[C@@]1(CN)c1ccc(F)cc1F 76637185 KZDOWKNIVNQAPR-HQJQHLMTSA-N 197.228 2.201 0 40 AEAB C[C@H]1C[C@]1(CN)c1ccc(F)cc1F 76637191 KZDOWKNIVNQAPR-WRWORJQWSA-N 197.228 2.201 0 40 AEAB Cc1ccc2c(N)c[nH]c2c1 82408951 GAJFFTRGLZVRST-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB O[C@H]1CCCc2ncc(Cl)cc21 85385192 CIRQRSNUIWJVEZ-VIFPVBQESA-N 183.638 2.105 0 40 AEAB CCCCOc1ncc(C)cc1N 85426452 RGXVLOVJEZIFSZ-UHFFFAOYSA-N 180.251 2.151 0 40 AEAB CN1C=Cc2ccccc2C1 90504816 AKIKYWSEBGSZBD-UHFFFAOYSA-N 145.205 2.103 0 40 AEAB OS1(O)C=C[C@@H]2C=CC=C[C@@H]21 100839592 JFAPINWTWUVAKL-YUMQZZPRSA-N 170.233 2.375 0 40 AEAB c1cncc(CN2CCCCC2)c1 1619765 ZAHGBBWQTOLMRX-UHFFFAOYSA-N 176.263 2.068 0 40 AEAB NC1[C@@H]2c3cccc4cccc(c34)[C@H]12 2507545 DIDVTFNTWDWGSV-FUNVUKJBSA-N 181.238 2.362 0 40 AEAB Cc1cc(C)c(C=O)s1 4208892 NQWNJWZLWMCDOJ-UHFFFAOYSA-N 140.207 2.177 0 40 AEAB CCCc1nc2cc(N)ccc2n1C 4944085 UKNTUNFBRCJCNV-UHFFFAOYSA-N 189.262 2.108 0 40 AEAB CCN(CC)C(=O)c1ccoc1C 5470831 BWDOQQSUSRTYNB-UHFFFAOYSA-N 181.235 2.070 0 40 AEAB Clc1ccc(Nc2ncn[nH]2)cc1 8672019 QNEULGGZGQPUGR-UHFFFAOYSA-N 194.625 2.202 0 40 AEAB Cc1nc2c(c(=S)[nH]1)CCCC2 16957759 YYEZQEKVRHXTRG-UHFFFAOYSA-N 180.276 2.326 0 40 AEAB C[C@H]1C[C@@H](C)CN(C(=O)C2CCC2)C1 33023847 VZEOOKGIMZMUPT-AOOOYVTPSA-N 195.306 2.291 0 40 AEAB O=C(O)c1ccc2ccc(O)cc2c1 34307600 FSXKKRVQMPPAMQ-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB NCCCCCc1ccc(F)cc1 36156393 VFCCGVDBQTUFMJ-UHFFFAOYSA-N 181.254 2.497 0 40 AEAB in-vitro Cc1nc(C)c(Cl)nc1C 38810065 CDTPJKKZJMOPBS-UHFFFAOYSA-N 156.616 2.055 0 40 AEAB in-vitro CCCOc1cc(C(=O)O)ccc1C 42227770 GVTXVFUAXUEAOL-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB Oc1ccc(OC(F)F)c(F)c1 66309522 KYGXQIJIJIWLGF-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB CCCOc1ccc(CN)c(C)c1 71453446 OGNCHXHDJGOEHL-UHFFFAOYSA-N 179.263 2.243 0 40 AEAB in-vitro CC(=O)N1CCCC[C@@H]1c1ccoc1 72221630 OHYJWUXWJMAPAE-LLVKDONJSA-N 193.246 2.353 0 40 AEAB COc1cccnc1C(F)(F)F 78210619 SKBPGFAXGVJYCL-UHFFFAOYSA-N 177.125 2.109 0 40 AEAB in-vitro CC(C)(C)c1cnc(C=O)s1 98209715 VAOKRXJCKZRLJN-UHFFFAOYSA-N 169.249 2.253 0 40 AEAB in-vitro Cc1cc(CO)c(C)n1CC(C)C 161237204 PBZYBIVNQNKTLH-UHFFFAOYSA-N 181.279 2.253 0 40 AEAB CC1(C)OC(=O)c2ccsc21 584907550 MDPWAXFQGBBQET-UHFFFAOYSA-N 168.217 2.154 0 40 AEAB Clc1cnc(OC2CCCC2)nc1 585651110 KPFQWXJUFMHHQX-UHFFFAOYSA-N 198.653 2.451 0 40 AEAB CC(C)CNC(=O)Cc1ccccc1 29276 CZMUPZDWASDNHR-UHFFFAOYSA-N 191.274 2.001 0 40 AEAB biogenic c1ccc2c(c1)Cc1ccnnc1-2 1574793 GWWZVIMKMOOSKO-UHFFFAOYSA-N 168.199 2.048 0 40 AEAB C/C=C/C(=O)OCCCCC 1684863 PWYYERNADDIMJR-QPJJXVBHSA-N 156.225 2.296 0 40 AEAB Cc1cccc(O[C@@H]2CCCNC2)c1 12359856 BTLCVZXSRONKNN-GFCCVEGCSA-N 191.274 2.126 0 40 AEAB O=C1CCC[C@H]2Nc3ccccc3[C@@H]12 14983944 NHZRIEOWXAIDKA-ZYHUDNBSSA-N 187.242 2.317 0 40 AEAB COCCCNC1CCCCCC1 20142152 MOCXHHFQYOTIDQ-UHFFFAOYSA-N 185.311 2.335 0 40 AEAB O=C(O)c1ccc(C2CC2)s1 22201047 VRNOULWNJXYFAU-UHFFFAOYSA-N 168.217 2.324 0 40 AEAB Cc1cccc(C(=O)C(F)F)c1 39054822 FZJVFCMGVQEBAT-UHFFFAOYSA-N 170.158 2.443 0 40 AEAB CCCc1n[nH]c(SC(C)C)n1 40050562 KCZJXCMBVLXACH-UHFFFAOYSA-N 185.296 2.258 0 40 AEAB CC1(C)CC[C@H](C(F)(F)F)N1 84326412 OGRSMZWXEZMKEL-RXMQYKEDSA-N 167.174 2.079 0 40 AEAB Cc1cc(F)c(N)c2cccnc12 85399659 NXBAUKUZZBMSIL-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB CSc1ccc(C)c(O)c1 90411221 BZJZERCUFCETNS-UHFFFAOYSA-N 154.234 2.423 0 40 AEAB Cc1cc(F)cc(C[C@@H](C)O)c1 96543478 MIEUGBWLFNFBDU-MRVPVSSYSA-N 168.211 2.057 0 40 AEAB CP(C)(=O)c1ccccc1F 114579882 CJOXYCSCKWIAJG-UHFFFAOYSA-N 172.139 2.074 0 40 AEAB Cc1ccccc1[C@@H]1C[C@H]1[C@H](C)N 245229160 PENZOSOLHRPJDU-DLOVCJGASA-N 175.275 2.446 0 40 AEAB CCN[C@H]1[C@H]2C[C@H]3[C@H]1[C@@]3(CC)C2 245380747 JXABZUKPGATLHK-HHKYUTTNSA-N 165.280 2.031 0 40 AEAB COc1ccc([C@H](C)N)cc1Cl 3705322 AIHHKMVVBSJNNK-LURJTMIESA-N 185.654 2.368 0 40 AEAB N[C@H]1CCCc2ccc(F)cc21 8699640 ZUUYTHBAQDOFSC-JTQLQIEISA-N 165.211 2.162 0 40 AEAB in-vitro CC1S[C@@H](C)N[C@@H](C)S1 12341544 FBMVFHKKLDGLJA-XEAPYIEGSA-N 163.311 2.094 0 40 AEAB endogenous,in-man Nc1ccccc1-n1ccc(C2CC2)n1 12395357 MDSMPHONHVCNCY-UHFFFAOYSA-N 199.257 2.332 0 40 AEAB C/C=C\C=C/COC(=O)CC 17022331 ZVBREIRNEOXCKQ-VKLRWAGZSA-N 154.209 2.072 0 40 AEAB CC(C)c1ccc([C@@H](C)NN)cc1 19279721 VOZUGUPFSWBRIG-SECBINFHSA-N 178.279 2.334 0 40 AEAB CCC(CC)NC[C@@H]1CCCN1CC 19960078 OEZWJIMUMODHDX-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB C[C@@H]1Cc2scc(C(=O)O)c2C1 20329065 NIIQEOAKRRGKNS-YFKPBYRVSA-N 182.244 2.181 0 40 AEAB OCc1c[nH]c2ccc(Cl)cc12 26895957 DUSHSPLKAUXPEY-UHFFFAOYSA-N 181.622 2.314 0 40 AEAB CCCCCNCCNC(C)(C)C 39712273 WSMMHWPHZZQNAP-UHFFFAOYSA-N 186.343 2.154 0 40 AEAB C1CC(COCC[C@H]2CCCNC2)C1 42774293 IIVMJGLCKVKIMY-LLVKDONJSA-N 197.322 2.193 0 40 AEAB Nc1cc(F)ccc1OC(F)F 47203254 MPRABBUMUAAUHO-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB in-vitro Oc1cccc2sncc12 60081109 VLSJPIWHDLNJOP-UHFFFAOYSA-N 151.190 2.002 0 40 AEAB C[C@@H]1CCC[C@@H](CCO)C1 70567364 IENBTXGZXJUUMG-BDAKNGLRSA-N 142.242 2.195 0 40 AEAB in-vitro NCc1ccc(C2CC2)s1 70601119 RFNPHDMUDADUEJ-UHFFFAOYSA-N 153.250 2.084 0 40 AEAB CCNCc1c(C)cc(C)cc1OC 82530742 UBRLRXBBRSHRBC-UHFFFAOYSA-N 193.290 2.422 0 40 AEAB CC1(C)NC(=O)C[C@@H]1c1ccccc1 85136310 QJIXVNXAUDWTOC-SNVBAGLBSA-N 189.258 2.069 0 40 AEAB in-vitro Cc1cc(Cl)cc(=O)n1CC(C)C 95098135 XOTFUVVXZAWROJ-UHFFFAOYSA-N 199.681 2.466 0 40 AEAB CC1(C)CC(=O)Nc2ccc(O)cc21 96509873 MDCRRXNPQLRWDS-UHFFFAOYSA-N 191.230 2.012 0 40 AEAB C[C@]12CC(=O)CC[C@@H]1C2(F)F 144105448 TUSUTPKONKMRBD-BQBZGAKWSA-N 160.163 2.011 0 40 AEAB Nc1cc2c(F)ccc(F)c2cn1 199788766 LHBCZONQCOXQMQ-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB CCCCc1cc(CC)nc(CO)c1 215492573 MCIQCEZFJPDFTR-UHFFFAOYSA-N 193.290 2.479 0 40 AEAB CC(F)(F)c1ccc(C(=N)O)cn1 336232061 FVCNFJDJABGWNQ-UHFFFAOYSA-N 186.161 2.077 0 40 AEAB C[C@H]1CC(C)(C)Cc2c1cnn2C 575425830 XRQCXRDRXOZCGF-QMMMGPOBSA-N 178.279 2.496 0 40 AEAB CC(C)=CCOc1nccnc1C 1775973676 QJLNNGSLSOWHDU-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB O[C@@H](Cc1ccccc1)C(F)(F)F 165402 UPFLNTYTTUCHQN-QMMMGPOBSA-N 190.164 2.152 0 40 AEAB in-vitro Fc1ccc(C[n+]2ccccc2)cc1 330027 BCOHQGUVFWKNQD-UHFFFAOYSA-N 188.225 2.162 0 40 AEAB C=C=C(C)C(=O)N(C(C)C)C(C)C 1635376 JXEKLZNUOPSKKE-UHFFFAOYSA-N 181.279 2.363 0 40 AEAB C[C@@H]1C[C@@H](c2ccccc2)CN1 1687487 MCFFHJJRTWGOAS-MWLCHTKSSA-N 161.248 2.152 0 40 AEAB in-vitro CCCC[C@@H](N)[C@H](O)c1ccccc1 1706269 AHXZVAIUUQKGJE-VXGBXAGGSA-N 193.290 2.238 0 40 AEAB Nc1ccc2c(c1)[nH]c1cc(N)ccc12 3163760 GODIISWDNKKITG-UHFFFAOYSA-N 197.241 2.486 0 40 AEAB O=C(O)Cc1cccc2occc12 4042207 CDDDSYGQJKWPME-UHFFFAOYSA-N 176.171 2.060 0 40 AEAB CC(C)=C1[C@H](C(=O)O)C1(C)C 5031382 WLRIGHMLOSYTOU-SSDOTTSWSA-N 154.209 2.063 0 40 AEAB Cc1cccc([C@@H](C)O)c1C 6071659 WJDKWRSEFKVTIE-SECBINFHSA-N 150.221 2.357 0 40 AEAB CCc1ccsc1C(=O)O 6666990 BSMFSESXBONEOI-UHFFFAOYSA-N 156.206 2.009 0 40 AEAB in-vitro Cc1csc([C@@H](O)C(F)(F)F)n1 8132972 SGULJTUXTIWLEU-SCSAIBSYSA-N 197.181 2.047 0 40 AEAB in-vitro COc1c(OC(C)=O)ccc(C)c1C 21997265 JFXJTOZVQPAZBY-UHFFFAOYSA-N 194.230 2.237 0 40 AEAB COCC(=O)c1ccc(SC)cc1 37346704 VFNYNRDAYYHDEQ-UHFFFAOYSA-N 196.271 2.238 0 40 AEAB O=[N+]([O-])CCCCc1ccccc1 39342176 TVFYXSCYTYWCCR-UHFFFAOYSA-N 179.219 2.286 0 40 AEAB O=C(O)c1coc(C2CCCCC2)n1 51075309 IPUFSQMBRLMDOM-UHFFFAOYSA-N 195.218 2.421 0 40 AEAB in-vitro Cc1occc1C(=O)N(C)C(C)C 75572250 CISLNGHBDYUACZ-UHFFFAOYSA-N 181.235 2.068 0 40 AEAB Cc1ccc([C@H](F)C(=O)O)cc1 83822540 URCFRJNTJAVECW-QMMMGPOBSA-N 168.167 2.090 0 40 AEAB CSc1cnc2ccccc2n1 1605011 FOQUKZGBNFIUMZ-UHFFFAOYSA-N 176.244 2.352 0 40 AEAB CC(=O)[C@@H]1C[C@H](C)C1(C)C 1677921 HCXMYUFLJJOXHZ-XPUUQOCRSA-N 140.226 2.258 0 40 AEAB CC(=O)Oc1ccc(C)cc1C 1680940 BNXJYMYPBQBNSW-UHFFFAOYSA-N 164.204 2.229 0 40 AEAB C[C@H]1CC(C)(C)CCC1=O 6037382 JEANOXXXGPLTOI-ZETCQYMHSA-N 140.226 2.402 0 40 AEAB in-vitro C/C=C/C[C@H](C)C(=O)OCC 34265204 JQFWSELAMIOZPM-JQTRYQTASA-N 156.225 2.152 0 40 AEAB O=C(O)C[C@@H]1C=Cc2ccccc21 57935751 PTUSXMWNCXRKAX-VIFPVBQESA-N 174.199 2.272 0 40 AEAB Cc1cc(CC2(N)CC2)ccc1F 84334592 WPVXUROVBPYLHY-UHFFFAOYSA-N 179.238 2.168 0 40 AEAB C[C@H](F)COc1ccccc1N 212381110 SAWQMCBBTNXDAP-ZETCQYMHSA-N 169.199 2.006 0 40 AEAB N[C@H](CCCC[C@@H](N)C1CC1)C1CC1 1857794186 LLMQKDGPJAFCAU-VXGBXAGGSA-N 196.338 2.021 0 40 AEAB Cc1nnsc1SC(C)C 1385583 NAQKJMUZQUCGRD-UHFFFAOYSA-N 174.294 2.347 0 40 AEAB CCCCC[C@@H](C)NC 1634320 BGWFQRDYRSCOCO-MRVPVSSYSA-N 129.247 2.175 0 40 AEAB CC(C)CCC[C@H](C)CO 2045088 RCYIBFNZRWQGNB-VIFPVBQESA-N 144.258 2.441 0 40 AEAB in-vitro CCCOc1ccc(C(=O)O)cc1F 2385996 LRODKDWZDVBONM-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB CC[C@H]1CC[C@H](C)N(N=O)C1 4429772 YRUUIZUNYWSULG-YUMQZZPRSA-N 156.229 2.178 0 40 AEAB N[C@H]1CCC[C@H]1Oc1ccccc1F 23070218 FJVNCQVAONNZJP-GXSJLCMTSA-N 195.237 2.084 0 40 AEAB Cc1ccc2c(c1)[C@@H](N)CCCO2 36926605 MVWXUZLWQFCFAC-JTQLQIEISA-N 177.247 2.167 0 40 AEAB CC[C@@H](N)c1c(F)cccc1F 39952098 VSRWGHCFBHPUAU-MRVPVSSYSA-N 171.190 2.375 0 40 AEAB Cc1cccc(Cn2ccccc2=O)c1 40034708 UHARSOQAKBZFPQ-UHFFFAOYSA-N 199.253 2.205 0 40 AEAB CCSc1nnc(-c2ccco2)o1 41384518 HWSYPPWQYDKSKC-UHFFFAOYSA-N 196.231 2.442 0 40 AEAB c1csc(C2CC2)n1 44122418 QRKNZQKHKDESCU-UHFFFAOYSA-N 125.196 2.021 0 40 AEAB CN(O)c1nc2ccccc2s1 45236285 ZERMKYCQPPGNHK-UHFFFAOYSA-N 180.232 2.122 0 40 AEAB Cc1ccnc([C@H]2CCCN2C)c1 72211172 VAKMILGVOAJOQL-LLVKDONJSA-N 176.263 2.157 0 40 AEAB CC[C@@H](O)c1ccc(=S)[nH]c1C 72224828 IGYZOKOVOFEWBN-MRVPVSSYSA-N 183.276 2.496 0 40 AEAB N=C(N)S[C@@H]1CCc2ccccc21 73647500 DSALDLCJJRQODA-SECBINFHSA-N 192.287 2.301 0 40 AEAB c1cnn(CC2CCCC2)c1 79166567 DYKZICCTAUACMO-UHFFFAOYSA-N 150.225 2.073 0 40 AEAB CCCNCC1CC(C)C1 83158335 CUNUPPMFNVTYHP-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB CCOC(=N)CCCc1cccnc1 89228993 FJMRWGUVYKOHIM-UHFFFAOYSA-N 192.262 2.418 0 40 AEAB CC(C)/C=C/C(C)(C)CO 98073692 KPGCNIAUCDUSRP-AATRIKPKSA-N 142.242 2.217 0 40 AEAB O=Cc1ccc2c(cnn2C2CC2)c1 252489441 JRDJHBCRNROULM-UHFFFAOYSA-N 186.214 2.184 0 40 AEAB CCCOCc1ccn(CCC)n1 408715351 KMJMXWDJEFDZIJ-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB FC(F)c1cccc2nccn12 575629439 XBQQILOYISDSPB-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB CCOC(=O)N1CCc2ccccc21 180282 FEFTZWVEDKFHFY-UHFFFAOYSA-N 191.230 2.206 0 40 AEAB NC12C[C@@H]3C[C@H](C1)CC(Cl)(C3)C2 1630075 SPJODTPXLKRPMD-BQKDNTBBSA-N 185.698 2.275 0 40 AEAB in-vitro CC(C)(Nc1ccccc1F)C(=O)O 4264404 NAJJRLSECXWCFB-UHFFFAOYSA-N 197.209 2.101 0 40 AEAB Fc1ccc([C@H]2CCCN2)cc1F 4312814 SZPJRABUCTXGIN-SNVBAGLBSA-N 183.201 2.389 0 40 AEAB in-vitro Fc1ccc([C@@H]2N=NNC2=S)cc1 4754118 RYOSNQYTLDYRJP-ZETCQYMHSA-N 195.222 2.165 0 40 AEAB O=C1CCC[C@@H]1Sc1ccccn1 4826072 WFDYHSDPXKAGQF-VIFPVBQESA-N 193.271 2.295 0 40 AEAB Cc1n[nH]c2c1C=CC(C)(C)C2 6187759 RQHWIOBDCPRYEV-UHFFFAOYSA-N 162.236 2.314 0 40 AEAB Oc1cccc(-n2cccc2)c1 8436735 YUGXBOVDLIENLS-UHFFFAOYSA-N 159.188 2.183 0 40 AEAB C[C@@H]1CNCC[C@@H]1c1ccccc1 34113767 HFEXFNQMPMZRKF-PWSUYJOCSA-N 175.275 2.400 0 40 AEAB c1ccc2c(c1)CC[C@@H](NC1CC1)C2 34995052 VNXPIFUMOYCSSC-CYBMUJFWSA-N 187.286 2.296 0 40 AEAB Cc1ccc2c(=O)c(C)c(C)[nH]c2c1 35064856 YBRVDNFXLQSOKY-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB N[C@H](c1ccccn1)C1CCCC1 37466279 VRSXRUYHYMYXKO-NSHDSACASA-N 176.263 2.272 0 40 AEAB in-vitro CNC[C@H]1C[C@@H]1c1cccc(C)c1 54588311 HHEGRLGQMVFFGO-VXGBXAGGSA-N 175.275 2.318 0 40 AEAB c1cncc(Cc2cccnc2)c1 64033884 IFPGYRGTXVSLDQ-UHFFFAOYSA-N 170.215 2.067 0 40 AEAB O=Cc1cc(F)cc2cccnc12 68590196 WDNMGOKPEQFEOB-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB in-vitro CCCOc1ccc(C)c(O)c1 72219805 YGOHUILHIZKQDA-UHFFFAOYSA-N 166.220 2.489 0 40 AEAB C[C@@H]1CCNC[C@H]1c1ccccc1 83823779 UIDLQAWMPWRZCF-ZYHUDNBSSA-N 175.275 2.400 0 40 AEAB CCc1cc(N)c(N)c(Cl)c1 218716466 VHKWETQOYHHGDV-UHFFFAOYSA-N 170.643 2.067 0 40 AEAB Cc1ccc(Cl)c2ccnn12 238483830 VDAZATRYTIMHNI-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB O=C(O)C=Cc1c[nH]c2ccccc12 1857775743 PLVPPLCLBIEYEA-UHFFFAOYSA-N 187.198 2.266 0 40 AEAB O[C@@H]1c2ccccc2-c2ncccc21 1391245 VWRNHLXZVTVMCH-GFCCVEGCSA-N 183.210 2.144 0 40 AEAB Cc1ccc(C(=O)O)c(C)c1F 2556284 JYQYXSNDQKZGEH-UHFFFAOYSA-N 168.167 2.141 0 40 AEAB CC/C=C/CC[C@@H](C)O 5761904 LZHHQGKEJNRBAZ-WTSVBCDHSA-N 128.215 2.114 0 40 AEAB in-vitro CCC[C@H](C)CCCO 5841092 LLUQZGDMUIMPTC-QMMMGPOBSA-N 130.231 2.195 0 40 AEAB in-vitro CCCNC(=O)NC1CCCCCC1 5951885 LZZQCJRTJMXVLA-UHFFFAOYSA-N 198.310 2.418 0 40 AEAB C[C@@H](NN)c1cccc2ccccc12 19269097 PGNDPLOFVHCQTC-SECBINFHSA-N 186.258 2.364 0 40 AEAB CC[C@H](C)NC(=O)[C@H]1CC=CCC1 32873701 OWSASHNLPPVCHT-UWVGGRQHSA-N 181.279 2.257 0 40 AEAB Cc1cnc(NC(C)(C)C)c(N)c1 36226347 UBOGODUZNIMDQM-UHFFFAOYSA-N 179.267 2.183 0 40 AEAB Fc1cc(F)cc([C@@H]2CCCNC2)c1 38539171 WNZBTKIPUMKOPR-MRVPVSSYSA-N 197.228 2.432 0 40 AEAB CCO[C@@H](CNC)c1cccc(F)c1 50482097 ZUKXSNVYGYSOOF-NSHDSACASA-N 197.253 2.123 0 40 AEAB CC[C@@H](C)CNCC1(O)CCCCC1 54471086 SJRZAXXCNYBNOM-LLVKDONJSA-N 199.338 2.317 0 40 AEAB C[C@H]1CCC[C@@H](CCO)C1 70567365 IENBTXGZXJUUMG-IUCAKERBSA-N 142.242 2.195 0 40 AEAB in-vitro Cc1[nH]c(=S)ccc1[C@@H](C)O 72224825 KQIVKKHDYQSXGG-ZCFIWIBFSA-N 169.249 2.106 0 40 AEAB O=C(CF)c1ccc(F)c(F)c1 81194595 SKWRLISAPIHNDP-UHFFFAOYSA-N 174.121 2.117 0 40 AEAB O=Cc1cc(F)c2ncccc2c1 82769136 CTPQNFXSRKVUHJ-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB C[C@H](O)C1CCCCCC1 82839160 VACFFEJPHIAXMP-QMMMGPOBSA-N 142.242 2.338 0 40 AEAB in-vitro Cc1ccc(N)c(NC(C)C)c1 83823520 YZXHXWPVUJCFRA-UHFFFAOYSA-N 164.252 2.398 0 40 AEAB Nc1ccc(OCC2CCC2)cc1N 85391607 FDAUTARQMPFQKR-UHFFFAOYSA-N 192.262 2.030 0 40 AEAB CC(=O)CC(=O)c1cc(F)ccc1F 101819221 SYXXDOCLDWASNH-UHFFFAOYSA-N 198.168 2.127 0 40 AEAB N[C@@H](c1cncc(Cl)c1)C1CC1 104451007 AEUNWOSHQXIYBZ-SECBINFHSA-N 182.654 2.145 0 40 AEAB O=C1CCc2c1[nH]c1ccccc21 393117 VFWIQXDDUMNRKG-UHFFFAOYSA-N 171.199 2.297 0 40 AEAB biogenic CC(C)(C)N1C(=O)N(C(C)(C)C)C1=O 1579030 YNVGSDMMTJGWRP-UHFFFAOYSA-N 198.266 2.441 0 40 AEAB COc1ccc(C=O)c2cccnc12 4299128 ACOHRGDSJSALMU-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB COc1cc(C)c(NC(C)=O)c(C)c1 5379081 SHLBQQFAHRQWQY-UHFFFAOYSA-N 193.246 2.270 0 40 AEAB CC(C)CNC(=O)C1CCCCC1 5907805 RVLZJGXLNZAMEA-UHFFFAOYSA-N 183.295 2.339 0 40 AEAB CC(C)Cc1ccc([C@@H](C)NN)cc1 19394245 HSOMDZVUZXOQLD-SNVBAGLBSA-N 192.306 2.409 0 40 AEAB CC[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1C 33019231 AZCYUPIGLXDENL-AXFHLTTASA-N 195.306 2.434 0 40 AEAB CC(=O)c1ccc2scnc2c1 39017670 FCKINXPLWQMSSB-UHFFFAOYSA-N 177.228 2.499 0 40 AEAB in-vitro COC(=N)c1cncc2ccccc12 72233267 IZCMXQFBKMZREQ-UHFFFAOYSA-N 186.214 2.207 0 40 AEAB CCCCO[C@H]1C[C@@H](NC)C1(C)C 72266597 CEDKRBZVHVWKPM-ZJUUUORDSA-N 185.311 2.190 0 40 AEAB in-vitro CC1(C)C=C(O)C=C(O)C1 100137365 MFQILVWIKSHMTR-UHFFFAOYSA-N 140.182 2.300 0 40 AEAB O=Cc1ccc(C2CCOCC2)s1 107139544 WTVOWYFAWLTVST-UHFFFAOYSA-N 196.271 2.455 0 40 AEAB CC(=O)c1ccc(OC(C)C)nc1 124693858 WCMHRBUGLUUUPE-UHFFFAOYSA-N 179.219 2.071 0 40 AEAB Nc1c(F)cccc1OCC(F)F 130434258 YTYSLRNYADCZBW-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB OCCCCc1cc(F)cc(F)c1 164982227 KRDZUALVWCILGV-UHFFFAOYSA-N 186.201 2.280 0 40 AEAB CCOC(=O)C1(C)[C@H]2CCCC[C@@H]21 162317 LFYADSLAAFJZRH-IUCAKERBSA-N 182.263 2.376 0 40 AEAB O=C1CCCCC12SCCS2 162542 FKUJTNZQICPTED-UHFFFAOYSA-N 188.317 2.306 0 40 AEAB COc1cc(OC)c(N=O)c(OC)c1 3847088 OWRLOHMJNPKODX-UHFFFAOYSA-N 197.190 2.110 0 40 AEAB COc1cc(OC)c2ccncc2c1 5357859 FOUSFLIAJBTFQU-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB Fc1cccc(NC[C@H]2CCOC2)c1 19920923 FWBDNCSMPCSCKD-SECBINFHSA-N 195.237 2.274 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccc(F)cc1 20392333 DGSJYFZPAXUHCL-PPKCKEKNSA-N 179.238 2.276 0 40 AEAB COC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 22204262 DCDIKIXTVDWWPH-ZJUUUORDSA-N 194.205 2.102 0 40 AEAB C[C@@H]1CCCCN1C1(CN)CCCC1 37008913 ZVSMNJRHMJYPIX-LLVKDONJSA-N 196.338 2.132 0 40 AEAB in-vitro COc1ccc2c(C)cc(N)nc2c1 40450040 QOJBDGRRLGLBEO-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB Cc1cc(CNC2CCCC2)no1 44294736 ZYIXFVBCMAQUPW-UHFFFAOYSA-N 180.251 2.015 0 40 AEAB Oc1cccc(-c2ccno2)c1 45814179 UDHYHKYQEZZNJR-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB C[C@H]1C(=O)C[C@H]1c1ccccc1 79106446 UTWMSGSDWZDPOM-PSASIEDQSA-N 160.216 2.379 0 40 AEAB in-vitro Cc1nc(C)c(CNC2CCC2)s1 80694635 XIRMFOKIEYAFGC-UHFFFAOYSA-N 196.319 2.402 0 40 AEAB Cc1cnc(Br)cc1C 84230735 OTVKPSUMDAFRQC-UHFFFAOYSA-N 186.052 2.461 0 40 AEAB N[C@H]1CC[C@H](NC2CCCCC2)CC1 100809569 SUIMPNRFEURFIJ-KLPPZKSPSA-N 196.338 2.179 0 40 AEAB Cc1cc(/C=C/C(=O)O)c(C)s1 165500 VZNBEDGEIDMSMU-ONEGZZNKSA-N 182.244 2.463 0 40 AEAB Cc1cc(C)c(O)cc1C 1670908 VXSCPERJHPWROZ-UHFFFAOYSA-N 136.194 2.317 0 40 AEAB CCN(CC)CCc1ccc(O)cc1 1688779 SHUWMWRDVSEFQF-UHFFFAOYSA-N 193.290 2.277 0 40 AEAB CCOC(=O)CCCCCC(C)=O 1726107 IJIXKXZGLVMEDN-UHFFFAOYSA-N 186.251 2.089 0 40 AEAB CC(=O)c1cc(F)cc(Cl)c1O 2564974 QBHONQDVUWRWGM-UHFFFAOYSA-N 188.585 2.387 0 40 AEAB C[C@H]1C[C@H](C)CC[C@]1(C)CO 4027334 REGYHIGUVRNVAW-KXUCPTDWSA-N 156.269 2.441 0 40 AEAB biogenic OCCCCNCC[C@H]1C=CCCC1 12403777 NVELTLDYYSDWNY-LBPRGKRZSA-N 197.322 2.095 0 40 AEAB in-vitro FC(F)[C@@H](F)OC(F)(F)F 16082612 NYIXJXBRWHOWFJ-REOHCLBHSA-N 168.036 2.084 0 40 AEAB in-vitro O=C1[C@H]2C=CC=C[C@@H]1[C@@H]1C=CC=C[C@H]21 17004016 ODYPPHQNEWLUFF-BKUVIOGVSA-N 184.238 2.286 0 40 AEAB CCC[C@H](C)OC(=S)S 20232613 DVWXXYGATQGYOX-YFKPBYRVSA-N 164.295 2.406 0 40 AEAB N[C@H]1C[C@H]1c1c(F)cccc1Cl 32007874 OVXAANIGKVZHMA-XRGYYRRGSA-N 185.629 2.294 0 40 AEAB Cc1c[nH]c2nc3ccccc3nc12 34500230 KAUMIECPGJRHSK-UHFFFAOYSA-N 183.214 2.420 0 40 AEAB CCOCCN[C@H](C)c1ccccc1 35098176 MDUMNISADGERPK-LLVKDONJSA-N 193.290 2.374 0 40 AEAB Cc1cc(N)ccc1OC(C)C 36194371 DZKUUMSZPWXHSN-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB in-vitro C[C@H]1NCCc2ccc(F)cc21 39366071 BVLWMCKKBJGKBK-SSDOTTSWSA-N 165.211 2.032 0 40 AEAB in-vitro O[C@@H]1CCCCC[C@H]1N1CCCCC1 40457243 MBQOZOVWEOSXAT-VXGBXAGGSA-N 197.322 2.166 0 40 AEAB COc1ccc2c(Cl)c[nH]c2n1 44712838 FUTMGMNPLQIVCF-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB CC1CCC2(CC1)C[C@@H]2C(=O)O 52126785 AJYHZMSUUDFQDL-CCNFQMFXSA-N 168.236 2.287 0 40 AEAB CCOC(=O)Cc1cccc(C)c1C 53328095 NZSPLCIOFNVRGP-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB Clc1ccc2c(c1)CNCCC2 57936389 MFHZEQYPCDNPGD-UHFFFAOYSA-N 181.666 2.376 0 40 AEAB N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1 58519360 UPLDSIAYBNJSTF-MWLCHTKSSA-N 179.238 2.421 0 40 AEAB N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1 69851216 KLNFGQMAZRFKQP-WDEREUQCSA-N 195.237 2.005 0 40 AEAB in-vitro Cc1cc([C@H]2CCCN2)cnc1S 72218243 VZNGTHGZUNFUAG-SECBINFHSA-N 194.303 2.103 0 40 AEAB CCC[C@@H](CCCNC1CC1)OC 85396490 SJUNZCWXCVXGNI-NSHDSACASA-N 185.311 2.334 0 40 AEAB Cc1cccc(C[C@@H](C)O)c1C 96543480 DXYBOALAAWJNJK-SECBINFHSA-N 164.248 2.227 0 40 AEAB CCOc1ccc2nc(C)cnc2c1 98175264 NOLDDBKNWBJMJB-UHFFFAOYSA-N 188.230 2.337 0 40 AEAB C[C@@H]1[C@@H]2C[C@@H](C[C@H]1CN)C2(C)C 100461834 MUOITVAMHSVXLO-QEYWKRMJSA-N 167.296 2.263 0 40 AEAB Cc1cncc(OCC2CC=CC2)n1 585652437 ZUWNMOZPMMKPCU-UHFFFAOYSA-N 190.246 2.130 0 40 AEAB CC(C)COC(=O)C(C)(Cl)Cl 154598 GGBYUOUFJGTFRI-UHFFFAOYSA-N 199.077 2.379 0 40 AEAB CC(=O)[C@H](C)Oc1cccc(C)c1 3134306 BQNUTTZYSFNIJM-JTQLQIEISA-N 178.231 2.351 0 40 AEAB CC[C@@H](O)c1cc(C)ccc1O 3846805 OLLBLTYKHMOLHM-SECBINFHSA-N 166.220 2.144 0 40 AEAB CCOc1cc(C=O)c(C)cc1OC 4384489 URUSALADQYHRFL-UHFFFAOYSA-N 194.230 2.215 0 40 AEAB CCN(CC)Cc1ccccc1N 6677800 XUNNOCZTJBRTEX-UHFFFAOYSA-N 178.279 2.111 0 40 AEAB in-vitro OCc1cccc(-c2ccco2)c1 12370314 SBTRFADZILHXNG-UHFFFAOYSA-N 174.199 2.439 0 40 AEAB in-vitro O=C(O)CCSC1CCCC1 19505401 QUPXQROMKUPCMK-UHFFFAOYSA-N 174.265 2.137 0 40 AEAB in-vitro CC(C)CCNCC(C)C 19911865 GWMSJUSASQVTDR-UHFFFAOYSA-N 143.274 2.278 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)OCCN1C 22010382 MFOCDFTXLCYLKU-ZYHUDNBSSA-N 191.274 2.078 0 40 AEAB fda Cc1ccc2cccc(C(=O)O)c2n1 26441200 ZGNCKIDXVHSMJL-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB in-vitro CC(C)Cn1cccc1/C=C/C(=O)O 31935918 TXIRIAPMWMXNDL-AATRIKPKSA-N 193.246 2.242 0 40 AEAB CCOc1ccc(F)c(F)c1C=O 34414204 AGFFKGUXHHUHOB-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1C 37380970 FJKGZKQEZYZESI-MNOVXSKESA-N 190.242 2.492 0 40 AEAB CC(C)C[C@@H](O)c1ccccn1 37464651 QRULRYIURNCGOW-SNVBAGLBSA-N 165.236 2.161 0 40 AEAB in-vitro Nc1c(Cl)cc(Cl)cc1C=O 37594049 GTAKYWVLPLTYSK-UHFFFAOYSA-N 190.029 2.388 0 40 AEAB in-vitro Cc1cccc(-c2ncc[nH]2)c1 37974127 WPDPLDCNQCWWEC-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB C=CC[C@@H](CC(C)C)C(=O)O 39369339 GWWSVZJJFFBGDK-QMMMGPOBSA-N 156.225 2.309 0 40 AEAB CCOc1ccc(-c2ncc[nH]2)cc1 41204128 SXVCDQJMUKCZIC-UHFFFAOYSA-N 188.230 2.475 0 40 AEAB CC[C@H](N[C@H]1CCCC[C@@H]1O)C(C)C 42588802 JCQFWNVEAAJLPT-SRVKXCTJSA-N 199.338 2.314 0 40 AEAB CC(C)OC(=O)c1cc(Cl)ccn1 70166538 LJUOXGAAXHSWEP-UHFFFAOYSA-N 199.637 2.300 0 40 AEAB C[C@@H](N)CCc1c(F)cccc1F 70452993 CIQBLRRBNYXOPL-SSDOTTSWSA-N 185.217 2.245 0 40 AEAB C[C@@H]1CC(C(=O)O)C[C@@H](C)C1 82830901 IBKKIFZBAGGCTR-BQBZGAKWSA-N 156.225 2.143 0 40 AEAB in-vitro CCCc1sc(C)nc1C(=O)O 95095455 FQLSSDHQSSYJBO-UHFFFAOYSA-N 185.248 2.102 0 40 AEAB CC(C)CCCN1CCCC[C@H]1CN 96523621 LWYDUQJHLXBBKT-LBPRGKRZSA-N 198.354 2.236 0 40 AEAB c1ccc2c(c1)[C@@H]1CC[C@@H]2N1 100470641 SYZUAZULBPRFAP-UWVGGRQHSA-N 145.205 2.166 0 40 AEAB C[C@@H](NN)c1c(F)cccc1Cl 104564553 LFWSDAJRGYDVPE-RXMQYKEDSA-N 188.633 2.003 0 40 AEAB CC(=O)SCc1cccc(C=O)c1 164392800 LWKSUVIKHPGKJJ-UHFFFAOYSA-N 194.255 2.279 0 40 AEAB Oc1cc(F)c(Cl)cc1F 211795560 BOEXWGNRCJUGAC-UHFFFAOYSA-N 164.538 2.324 0 40 AEAB Nc1cc(Cl)c(C=O)c(Cl)c1 223854981 CKTLGSCXQIQHCC-UHFFFAOYSA-N 190.029 2.388 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1ccc(F)cc1F 242543361 JYBMGPAFOYLXTI-QUNWWBBNSA-N 198.212 2.449 0 40 AEAB C1CCN(c2nc(C3CC3)ns2)C1 306194366 GEIYIRHJPRBLJC-UHFFFAOYSA-N 195.291 2.016 0 40 AEAB COc1ccccc1-n1cccc1 1519705 RYGWXDNFNRUJFK-UHFFFAOYSA-N 173.215 2.486 0 40 AEAB Cc1ccc(/C=C/CO)cc1 1617523 DRXICXADZKJOTI-NSCUHMNNSA-N 148.205 2.001 0 40 AEAB CCCC[C@@H](O)C(C)C 2032404 QGVFLDUEHSIZIG-MRVPVSSYSA-N 130.231 2.194 0 40 AEAB CCO[C@H]1CC[C@@H](O)[C@H]2CCCC[C@H]12 4786758 DWEQNXAAGHLGJK-YFKTTZPYSA-N 198.306 2.353 0 40 AEAB CC(C)(C(=O)O)c1cccs1 41168316 QBXCXYLPNGWZKI-UHFFFAOYSA-N 170.233 2.110 0 40 AEAB in-vitro CCOc1cccc2c1CC[C@H]2N 42405067 VCBRVXFVRIXQFC-SNVBAGLBSA-N 177.247 2.031 0 40 AEAB in-vitro Cc1ccc([C@H](CN)OC(C)C)cc1 42907038 NNYQTXQJLXSFRC-LBPRGKRZSA-N 193.290 2.420 0 40 AEAB FC(F)[C@H](F)C(F)(F)F 63148476 FYIRUPZTYPILDH-SFOWXEAESA-N 152.037 2.152 0 40 AEAB C[C@H]1CNc2ccc(F)cc2O1 71372574 TUCOPQDVSOYYQZ-LURJTMIESA-N 167.183 2.019 0 40 AEAB in-vitro CCCNc1ncc([C@H](C)O)cc1C 72222172 KWICTJZBRQZLHO-VIFPVBQESA-N 194.278 2.265 0 40 AEAB NC[C@@H]1CCCC[C@@H]1C(F)(F)F 72266379 CZGOAYQUWPMQDF-BQBZGAKWSA-N 181.201 2.314 0 40 AEAB in-vitro CC1(c2ccc(N)cc2)CC1 88189516 DCIDLPBHZKXLJD-UHFFFAOYSA-N 147.221 2.320 0 40 AEAB CCCCCCn1ccc([C@@H](C)N)n1 96524124 NEBILLLBLXTIHK-SNVBAGLBSA-N 195.310 2.483 0 40 AEAB O=C1CCC[C@H]1C1=CCCC1 104391144 QQBUNCUJORFKFW-VIFPVBQESA-N 150.221 2.466 0 40 AEAB O[C@H]1C=CSc2sccc21 104518196 BHZGVRVKCXIISZ-LURJTMIESA-N 170.258 2.401 0 40 AEAB CCC[C@H]1C[C@@H](O)CN1CCC(C)C 217876996 DUYKEAXWIXGAIN-NWDGAFQWSA-N 199.338 2.268 0 40 AEAB OCc1ccc([C@@H]2CC2(F)F)cc1 259785625 QVRVGJIWMYOTEK-VIFPVBQESA-N 184.185 2.302 0 40 AEAB CCOCc1ccnn1[C@@H](C)CC 408715776 DNDJHSDFJZEKAN-VIFPVBQESA-N 182.267 2.391 0 40 AEAB C[C@@H](CC(=O)O)c1ccc(F)cc1 1596980 RGWUPQHXIQNHFN-ZETCQYMHSA-N 182.194 2.404 0 40 AEAB in-vitro Cc1cc(-n2cccc2)ccc1N 8701551 XBLCGLIZCBVLBC-UHFFFAOYSA-N 172.231 2.368 0 40 AEAB NC[C@H]1CCCC[C@H]1C1CC1 17918153 YELFOQKIAVXWPJ-ZJUUUORDSA-N 153.269 2.162 0 40 AEAB CC[C@H]1CCCC[C@@H]1C(=O)O 34214019 BYSURPXRUHUJMH-YUMQZZPRSA-N 156.225 2.287 0 40 AEAB in-vitro Cc1c(N)cc(C)c2ncccc12 34440873 WMWPIIFZIBNQHC-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CNCc1ccc(OCC(C)C)cc1 34657218 LRSMHKPIHPBZFC-UHFFFAOYSA-N 193.290 2.441 0 40 AEAB COCC[C@H](N)c1ccc(Cl)cc1 42436466 ZCVPGJGYVNMKAJ-JTQLQIEISA-N 199.681 2.376 0 40 AEAB CCOc1cccc(C[C@H](O)CC)c1 58002638 HOFKZORMFSNKHA-LLVKDONJSA-N 194.274 2.399 0 40 AEAB Cc1ccc2c(c1)CC[C@@H]2C(=O)O 58518910 BNIJFBKRRIVWKC-JTQLQIEISA-N 176.215 2.109 0 40 AEAB CC(C)Oc1c(N)cccc1F 67800859 ZSUBLRJSOGCSLF-UHFFFAOYSA-N 169.199 2.195 0 40 AEAB COC(=O)c1ccc2cc(C)[nH]c2c1 83417984 BGEBSRRTTLVBFL-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB in-vitro N[C@H](c1ccc(Cl)nc1)C1CC1 95674596 MWQALYAFCWBUPX-VIFPVBQESA-N 182.654 2.145 0 40 AEAB COCOc1ccc(C)c(F)c1 146283682 RWLCWJRJYHGZIU-UHFFFAOYSA-N 170.183 2.117 0 40 AEAB COc1cc(C)c(OC)cc1C 330245 GTAGBLIBQSOQHG-UHFFFAOYSA-N 166.220 2.321 0 40 AEAB in-vitro CC(C)NC(=O)CCC1CCCC1 505432 OMOZMIKORKAEPT-UHFFFAOYSA-N 183.295 2.481 0 40 AEAB S=C(S)N1CCCCCC1 4280767 IULVMSRZVAOLEB-UHFFFAOYSA-N 175.322 2.077 0 40 AEAB COc1cccc(Cl)c1O 6019116 TZALXFCHDRHZMO-UHFFFAOYSA-N 158.584 2.054 0 40 AEAB in-vitro O=C(O)c1cc(-c2ccoc2)ccn1 16124563 KTSJSOJZQGFEOA-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CC[C@H]1C(=O)N(C)[C@H]1c1ccccc1 25628748 CPRACZNLDSZARJ-MNOVXSKESA-N 189.258 2.226 0 40 AEAB CC(=O)c1cc(F)c(Cl)cc1O 34123366 NEWKAXPVJZLECS-UHFFFAOYSA-N 188.585 2.387 0 40 AEAB Nc1cccc(Oc2ccncc2)c1 36984665 CMKRVXYQYUODSA-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro Clc1ncc(-c2cccnc2)cn1 47212647 BBTYKBWCTGBYSG-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB in-vitro Cc1ccccc1-c1cc(C=O)on1 58520579 CIXUTBXNSVHVQC-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB Cc1c(C(=O)O)cnc2ccccc12 72283301 DVUSXQGMZHRAPP-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB in-vitro C[C@@H](CN)c1c(F)cccc1F 82855410 DXRJKFMENUPWMZ-LURJTMIESA-N 171.190 2.027 0 40 AEAB Cc1cc(-c2[nH]ncc2C)ccc1O 85393640 LVGSXDVNGUVMDB-UHFFFAOYSA-N 188.230 2.399 0 40 AEAB CCc1ccc(O)cc1F 95080316 HENXIBUREFLBNQ-UHFFFAOYSA-N 140.157 2.094 0 40 AEAB in-vitro Cc1cc2ccnc(F)c2[nH]1 96379320 UCIDEAJUSBXLAB-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB C[C@@H]1C[C@@H]2[C@H](CC(=O)O)CCC[C@H]2O1 242687757 UUYDLYHIZPEQGQ-UTINFBMNSA-N 198.262 2.055 0 40 AEAB NCc1cccc(C(F)(F)F)c1F 2600081 PQUYJDPJHOSOTN-UHFFFAOYSA-N 193.143 2.303 0 40 AEAB in-vitro C[C@@H]1CC[C@H]2NCCC[C@@H]2C1 5369545 ROZZTFNAIYMQEK-OPRDCNLKSA-N 153.269 2.175 0 40 AEAB in-vitro Cc1ccc(-c2ncc(C=O)cn2)cc1 8731009 NDBRXJAEEQUTKV-UHFFFAOYSA-N 198.225 2.265 0 40 AEAB CCCN(CCC)C[C@@H]1CCCNC1 19486312 IQEUIMXFUTWNLZ-GFCCVEGCSA-N 198.354 2.108 0 40 AEAB Cc1ccc(F)c2c1NCCC2 22212750 XXECYMKZLJNSOX-UHFFFAOYSA-N 165.211 2.492 0 40 AEAB in-vitro C1CCC(NC2=NCCCC2)CC1 26506759 VTJXBWANWNTQRQ-UHFFFAOYSA-N 180.295 2.491 0 40 AEAB Cc1[nH]ncc1-c1ccc(O)cc1 31993500 SBXGHDKSHHAOGQ-UHFFFAOYSA-N 174.203 2.091 0 40 AEAB CCC/C=C/[C@H]1OC[C@@H](C)O1 33844137 WMWBRDXHCMVBJG-RKWMXMRGSA-N 156.225 2.104 0 40 AEAB Cc1ccsc1/C=C/[N+](=O)[O-] 34088912 YFHYTCZRPGXHCF-DUXPYHPUSA-N 169.205 2.304 0 40 AEAB CSCc1cccc(CN)c1 38063968 HQUKLCOVUUSNSU-UHFFFAOYSA-N 167.277 2.008 0 40 AEAB in-vitro COCC(=O)c1cc(Cl)ccc1C 43504749 NRPQMNDVZQZMTJ-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB CNC/C=C/c1ccccc1C 70453106 TUVNNTYZYRTIIW-VMPITWQZSA-N 161.248 2.228 0 40 AEAB c1ccc(Oc2cncnc2)cc1 89224315 VQAJURRYDSTTMS-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB in-vitro Nc1cc(Nc2ccccc2)ccn1 39067 PJNARASVPLLKLH-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB in-vitro CN(C)C[C@]1(C)CC(=O)CC(C)(C)C1 1675342 RTUPOZBAQDNRBC-GFCCVEGCSA-N 197.322 2.334 0 40 AEAB CCC[C@H](O)C(F)(Cl)Cl 1675530 UNJLBMRUWYLAQQ-BYPYZUCNSA-N 175.030 2.248 0 40 AEAB c1cc([C@@H]2CCCCN2)co1 2577415 IMVSZCDXXALGIO-VIFPVBQESA-N 151.209 2.094 0 40 AEAB CO[P@](C)(=O)C(=O)C(C)(C)C 3849367 APUXXENPAAJGBZ-NSHDSACASA-N 178.168 2.113 0 40 AEAB O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 3860321 UPMAOXLCTXPPAG-AEJSXWLSSA-N 154.253 2.338 0 40 AEAB CC(C)(C)C(=O)Nc1ccccc1N 8703389 YQXFISPEFKSLIJ-UHFFFAOYSA-N 192.262 2.253 0 40 AEAB Cc1ccccc1C[C@@H](C)C(=O)O 11976438 YORRXZKLVDDEGM-SECBINFHSA-N 178.231 2.258 0 40 AEAB Cc1nc2c([nH]1)-c1ccccc1NCC2 21982867 QUNIZYMESYDMBI-UHFFFAOYSA-N 199.257 2.353 0 40 AEAB CC[C@H](C(=N)N)c1ccccc1 33640803 QFQGEGZHVVKSEK-VIFPVBQESA-N 162.236 2.116 0 40 AEAB COc1ccc2onc(Cl)c2c1 34559490 WWUNEEPZIRSXPD-UHFFFAOYSA-N 183.594 2.490 0 40 AEAB COc1ccc(CN)c2sccc12 82893102 YUGIETXPRYTDMG-UHFFFAOYSA-N 193.271 2.369 0 40 AEAB C1CC[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1 103867425 GBDWDRSQMFHJRC-IMSYWVGJSA-N 152.237 2.354 0 40 AEAB Cc1cc(CN)ccc1C(F)(F)F 149655352 XRISWIOMGYXNDX-UHFFFAOYSA-N 189.180 2.473 0 40 AEAB c1cnc(OC2CCCCC2)cn1 222953765 FJQXGYWEAHMWGZ-UHFFFAOYSA-N 178.235 2.188 0 40 AEAB CCCCNc1cnn(CC)c1C 256055121 ZHKTZCYCAUJRMU-UHFFFAOYSA-N 181.283 2.423 0 40 AEAB CC(C)[C@@]12CC(=O)[C@@H](C)[C@@H]1C2 967596 USMNOWBWPHYOEA-OYNCUSHFSA-N 152.237 2.258 0 40 AEAB endogenous,in-man COc1ccc([C@@H]2C[C@H]2C(C)=O)cc1 1403439 CIFHCHHNJJMKPJ-RYUDHWBXSA-N 190.242 2.388 0 40 AEAB CN(C)C(=O)Sc1ccc(O)cc1 1692854 DXGCHPHQRFGPHL-UHFFFAOYSA-N 197.259 2.166 0 40 AEAB CCCC/C=C/CCO 2017391 YDXQPTHHAPCTPP-AATRIKPKSA-N 128.215 2.115 0 40 AEAB endogenous,in-man CCOc1ccc(C)cc1CC(=O)O 3750726 XEQPWZIUAJYULB-UHFFFAOYSA-N 194.230 2.021 0 40 AEAB CC(C)[C@H]1CC[C@H](C)[C@@H](NC(N)=O)C1 5004566 HPRAFMTVRBDXCY-GUBZILKMSA-N 198.310 2.116 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1ccc(F)cc1 20392338 DGSJYFZPAXUHCL-AVPPRXQKSA-N 179.238 2.276 0 40 AEAB Cc1csc(C2(N)CCCC2)n1 33487358 XBURDQJIFLAWCC-UHFFFAOYSA-N 182.292 2.180 0 40 AEAB in-vitro C/C=C/C[C@@H](C)C(=O)OCC 34265205 JQFWSELAMIOZPM-YZCDNWJKSA-N 156.225 2.152 0 40 AEAB CC(=O)[C@H](C)CC(C)C 37947247 YJESALUAHUVISI-SSDOTTSWSA-N 128.215 2.258 0 40 AEAB CC(=O)c1c(F)cc(C)cc1F 39072620 CYNAVXYWPIJTPQ-UHFFFAOYSA-N 170.158 2.476 0 40 AEAB CC1CCC(N(C)C(=O)C2CC2)CC1 40007754 AKOYAKQAGKWGFG-UHFFFAOYSA-N 195.306 2.434 0 40 AEAB Fc1cnc2[nH]cc(Cl)c2c1 44712680 SEWNBPNLLPQGMF-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CC1(C)[C@H]2CCCC(=O)[C@@H]1C2 45071410 XSLFKETYCGKTSH-YUMQZZPRSA-N 152.237 2.402 0 40 AEAB O=C(CC1CC1)Nc1ccccc1 70226175 JJZIPBQAWJMLJA-UHFFFAOYSA-N 175.231 2.425 0 40 AEAB Cc1cc(C)cc([C@H]2C[C@H]2CO)c1 70453147 NLJXUOBTFUHKBU-NWDGAFQWSA-N 176.259 2.399 0 40 AEAB C=CCc1ccccc1C(=O)N(C)C 77869758 HMUIFDHODHKIDF-UHFFFAOYSA-N 189.258 2.117 0 40 AEAB Cc1ccccc1NC[C@H]1C[C@H]1CO 96509460 WZFKWTJXZVASFL-MNOVXSKESA-N 191.274 2.035 0 40 AEAB FC(F)(F)c1n[nH]c2c1C[C@H]1C[C@@H]21 220596155 ICNBSFZJCSUZES-QWWZWVQMSA-N 188.152 2.088 0 40 AEAB Cc1cccc(N[C@H]2CCC[C@H]2N)c1 225719439 BCCXCFYFTDCMKA-NEPJUHHUSA-N 190.290 2.287 0 40 AEAB NCc1ccc(C23CC(F)(C2)C3)cc1 258818643 CGPSHYUFIMPFAH-UHFFFAOYSA-N 191.249 2.289 0 40 AEAB C=CC(=O)Nc1ccc2c(c1)CCC2 176172 AQKUNKMOFMXLHR-UHFFFAOYSA-N 187.242 2.300 0 40 AEAB Cc1oc(C)c2c(=O)cccc(O)c12 313122 UHUVMZAZSQBMOV-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB O=C1CC[C@H](c2ccc(F)cc2)O1 2563992 RMFNZGXVLAUJHF-SECBINFHSA-N 180.178 2.204 0 40 AEAB c1ccc(CCNc2cnccn2)cc1 4110334 MRZQOOYOLNLHAF-UHFFFAOYSA-N 199.257 2.131 0 40 AEAB Cc1cccc(C2(C(=O)O)CC2)c1 15015267 RUVWKLPXGCGYOR-UHFFFAOYSA-N 176.215 2.111 0 40 AEAB Cc1cc2[nH]c3ccccc3n2n1 16284078 ZOTKUMAGJQDASQ-UHFFFAOYSA-N 171.203 2.124 0 40 AEAB N=C(N)CCOc1ccccc1Cl 19504580 LGJGMSBXIMGXCM-UHFFFAOYSA-N 198.653 2.045 0 40 AEAB Cc1ccsc1C(=O)NC(C)C 33018793 MDCMQNVQHKYZTI-UHFFFAOYSA-N 183.276 2.195 0 40 AEAB CC(C)CN(C#N)CC(C)C 39260417 QIMWGBBNDPJVCX-UHFFFAOYSA-N 154.257 2.081 0 40 AEAB CC(C)(C)[C@H]1CCc2noc(N)c2C1 62720620 OXADVZCRCFJAQP-ZETCQYMHSA-N 194.278 2.408 0 40 AEAB Cc1cccc([C@H]2CCCCN2)n1 72211090 ZOICOXBABKIEDV-SNVBAGLBSA-N 176.263 2.205 0 40 AEAB O=C(O)C1CC2(CCCCC2)C1 83166238 OWTIIAGNMRDTCU-UHFFFAOYSA-N 168.236 2.432 0 40 AEAB in-vitro CCCCc1scnc1C(=O)O 85389441 BUYSSHZBMNDCPQ-UHFFFAOYSA-N 185.248 2.184 0 40 AEAB C[C@@H]1C[C@H]1COc1cccc(N)c1 85391676 FGKSZIXQCKFVBB-BDAKNGLRSA-N 177.247 2.304 0 40 AEAB CCC1=NN(c2ccccc2)C(=O)C1 100068423 ITUBXYGHGAJZAX-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB CC1(C)/C(=C\CO)[C@@H]2CC[C@@H]1C2 100439677 JGDHOHFQJJATNG-JVEIXEQUSA-N 166.264 2.361 0 40 AEAB Nc1c(Cl)cc(Cl)cc1CO 118621063 CIENSVXBANITPV-UHFFFAOYSA-N 192.045 2.068 0 40 AEAB CCCC[C@@H]1C[C@H](OCC2CC2)CN1 217866116 RIUMMKKQAUUCDG-NEPJUHHUSA-N 197.322 2.334 0 40 AEAB Nc1ccnc2c(F)cc(F)cc12 2548529 UDQAHFTWCBMBAL-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB Fc1cc(Cl)c(F)nc1F 2585567 OROKHXKJSDPRET-UHFFFAOYSA-N 167.517 2.152 0 40 AEAB in-vitro Cc1ccc(C2=NCOCS2)cc1 3633853 SBVLLSPXSNWOJY-UHFFFAOYSA-N 193.271 2.420 0 40 AEAB CC(=O)n1nc(C)c(C(C)C)c1C 3848387 CFBWPJQEBRRXNF-UHFFFAOYSA-N 180.251 2.283 0 40 AEAB CCNCc1ccc2ccccc2n1 20246155 TUVXQSIEJCHGFW-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB in-vitro CCCCN1CCCC[C@H]1CNCC 22073482 GVQCJDFKZPQIGK-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CC(C)(N)c1ccc(F)c(F)c1F 33487296 WKVWKPOZKQVTQE-UHFFFAOYSA-N 189.180 2.298 0 40 AEAB CCOc1ccc(O)c(C(=O)CC)c1 71455082 POQFXGAEODDMME-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB CCc1ccc([C@@H](C)OCCN)cc1 71506481 DJXCTWJHPLFFLI-SNVBAGLBSA-N 193.290 2.285 0 40 AEAB Cc1ncc([C@@H](C(=O)O)C(C)C)s1 82911979 KVZJWHKQHUZHLD-QMMMGPOBSA-N 199.275 2.276 0 40 AEAB C1CC[C@H]2CCC[C@H](C1)N2 100150957 QWDHUFQYOCRGFQ-IUCAKERBSA-N 139.242 2.071 0 40 AEAB Clc1cccc2ncncc12 104678453 BUYNQWWHXMVWEE-UHFFFAOYSA-N 164.595 2.283 0 40 AEAB in-vitro O[C@@H]1C[C@@H](C(F)F)Cc2occc21 217645907 LWPSSSIMXFYBOL-IYSWYEEDSA-N 188.173 2.141 0 40 AEAB N[C@H]1[C@@H]2c3cccc4cccc(c34)[C@H]12 245204559 DIDVTFNTWDWGSV-ITGUQSILSA-N 181.238 2.362 0 40 AEAB CC[n+]1occc1-c1ccccc1 1703419 HTXLTPSAWWAZMC-UHFFFAOYSA-N 174.223 2.254 0 40 AEAB O=Cc1ccc(Oc2cccnc2)o1 4272207 GXAKPDWNMSFIQY-UHFFFAOYSA-N 189.170 2.279 0 40 AEAB in-vitro CC[C@@H](Nc1ccccc1F)C(=O)O 8730605 CTXBVOXWIJHIKE-MRVPVSSYSA-N 197.209 2.101 0 40 AEAB CC(C)OC(=O)Nc1cccnc1 13281604 HLIJYKKGWDBBDX-UHFFFAOYSA-N 180.207 2.039 0 40 AEAB CCCCCc1cc(OC)cc(=O)o1 14502653 JQGCRHXJDXQXGH-UHFFFAOYSA-N 196.246 2.381 0 40 AEAB CCC[C@H](N)c1ccc(OC)cc1 19415370 YFIJHKACBGRMFQ-NSHDSACASA-N 179.263 2.495 0 40 AEAB Nc1cccnc1N1CCCCCC1 20317201 DLQKPQFEDNKZME-UHFFFAOYSA-N 191.278 2.044 0 40 AEAB COc1ccc2c(C(=O)O)coc2c1 33822541 HTAWVHCIBYVPFY-UHFFFAOYSA-N 192.170 2.140 0 40 AEAB CC(C)CC[C@H]1CCCNC1 42784217 YAHGEJCICHJXKP-SNVBAGLBSA-N 155.285 2.422 0 40 AEAB in-vitro Cc1ccc(F)c(-c2cc(N)on2)c1 52984179 DPYATPYKXFDKRN-UHFFFAOYSA-N 192.193 2.371 0 40 AEAB CCOc1ccc([C@@H](C)O)cc1F 58819691 TWLQLXMQQZGOSM-SSDOTTSWSA-N 184.210 2.278 0 40 AEAB C[C@H](N)c1cc(F)ccc1Cl 75067694 QCOOJFVYFYLDCA-YFKPBYRVSA-N 173.618 2.499 0 40 AEAB C[C@@H]1Cc2cc(F)ccc2[C@@H](C)N1 82785489 RFUYINIEGOHIAM-HTQZYQBOSA-N 179.238 2.421 0 40 AEAB CCCCC1CC(CO)C1 96511763 QGURFPOENFBAAY-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB Cc1ccnc(O[C@H]2CCSC2)c1 585654593 JJBXQJSDPQNXEU-VIFPVBQESA-N 195.287 2.274 0 40 AEAB NCC1([C@H]2C=CC(Cl)=CC2)CC1 1857778661 GTKPVXKFOPIRKH-QMMMGPOBSA-N 183.682 2.424 0 40 AEAB Cc1cncc(C2=NCCCC2)c1 18650 FFUTTYCPDHUIRS-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB CC[C@H](C)c1ccc(N)c(O)c1 373620 RCZDAZRMLGADPY-ZETCQYMHSA-N 165.236 2.488 0 40 AEAB C[C@@H]1C[C@@H](C)OC(c2ccco2)O1 1693608 ARWKUHMKSAPOHT-HTQZYQBOSA-N 182.219 2.492 0 40 AEAB OCc1nccc2c1[nH]c1ccccc12 6117774 XKCXIUDPGSNQIQ-UHFFFAOYSA-N 198.225 2.208 0 40 AEAB CCOc1ccc(Cl)cc1CO 9280648 XSIIWALXZQECST-UHFFFAOYSA-N 186.638 2.231 0 40 AEAB in-vitro CSC[C@H](N)c1ccccc1 34079400 XWLILOASTKRWJX-VIFPVBQESA-N 167.277 2.049 0 40 AEAB in-vitro c1n[nH]cc1C1CCCCC1 66348543 PZNCLFHDNUYNID-UHFFFAOYSA-N 150.225 2.457 0 40 AEAB O=C(NCC1CCCCC1)C1CC1 69460354 VFYJQXAGBTWCHT-UHFFFAOYSA-N 181.279 2.093 0 40 AEAB CNc1cccc2cccc(N)c12 75562814 GMFBJMWDZRKXQD-UHFFFAOYSA-N 172.231 2.464 0 40 AEAB Cc1ccc(C)c(COC[C@H](C)N)c1 82530726 TUMXKSNZGCMIKL-NSHDSACASA-N 193.290 2.167 0 40 AEAB CCOC(=O)[C@@H](F)c1cccs1 86242901 BPMOPOUKDAVRGR-ZETCQYMHSA-N 188.223 2.322 0 40 AEAB CC(=O)c1nc(Cl)ccc1F 95763700 NRTCLNKLTIBULB-UHFFFAOYSA-N 173.574 2.077 0 40 AEAB CC(=O)c1ccccc1OB(F)F 195761524 YGWMYQQXVLNGSU-UHFFFAOYSA-N 183.950 2.192 0 40 AEAB FC(F)(F)c1n[nH]c2c1C[C@@H]1C[C@H]21 220596223 ICNBSFZJCSUZES-IMJSIDKUSA-N 188.152 2.088 0 40 AEAB C[C@H](Sc1cccs1)C(=O)O 334228 UBCAFGZJVJMJRF-YFKPBYRVSA-N 188.273 2.313 0 40 AEAB CC1=CC(C)(C)NC(=O)S1 501193 LSKRYKGWFKWXOH-UHFFFAOYSA-N 157.238 2.125 0 40 AEAB CC/C=C\CC[C@H]1CCC(=O)O1 4521598 NKNGVPNCSFZRSM-TYRPZCRBSA-N 168.236 2.438 0 40 AEAB endogenous,in-man Cc1ncn(-c2ccccc2O)c1C 6040714 NHXCFCGLJUIIBK-UHFFFAOYSA-N 188.230 2.195 0 40 AEAB in-vitro C[C@@H]1CCC[C@@H](NCCCN(C)C)C1 19958248 MYMABUQQEZBLRB-VXGBXAGGSA-N 198.354 2.106 0 40 AEAB c1ccc2c(OC3CNC3)cccc2c1 42770029 FDAXLMTUXIJIFR-UHFFFAOYSA-N 199.253 2.190 0 40 AEAB Cc1cccc(-c2cc(C)nc(N)n2)c1 52837973 OJLBMPBBCOCGEJ-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB Cc1ccc2ncc3c(N)n[nH]c3c2c1 53994943 AEBPUVVBLVSYJU-UHFFFAOYSA-N 198.229 2.002 0 40 AEAB CC[C@@H](Cc1ccc(C)o1)C(=O)O 62711340 FLGDFRAOZALKNF-QMMMGPOBSA-N 182.219 2.241 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1ccc(F)cc1F 62714001 JYBMGPAFOYLXTI-BDODKLCJSA-N 198.212 2.449 0 40 AEAB CC(C)C1(C)CCNCC1 62951094 VWQXZMNSXCIKCM-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB in-vitro CN[C@H](C)/C=C/c1ccccc1 70452769 DKRXCBYOPGADPQ-AAXQSMANSA-N 161.248 2.308 0 40 AEAB Nc1ncccc1NC1CCCCC1 72190682 CLWPVXLYGATKMF-UHFFFAOYSA-N 191.278 2.408 0 40 AEAB in-vitro Cc1ccc([C@@H]2OCCC[C@H]2N)cc1 72266407 YGUNMMBWGALCAF-NEPJUHHUSA-N 191.274 2.174 0 40 AEAB in-vitro C[C@H]1[C@@H]2C[C@H](CC2=O)C1(C)C 100011999 TZAXGXBLCOILBQ-RNJXMRFFSA-N 152.237 2.258 0 40 AEAB CC1(C)/C(=C/C(=O)O)[C@H]2CC[C@H]1C2 100098057 XXBXCBIFNWCCMR-YCZQLVKWSA-N 180.247 2.454 0 40 AEAB Cc1cc2cc(F)ncc2[nH]1 953064960 LPVDCFIQVHUBIK-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCCc1c(O)ccc(C(C)=O)c1N 157858 DCWMBYCEMSKLFA-UHFFFAOYSA-N 193.246 2.130 0 40 AEAB CC(C)C(=O)c1ccc(N)cc1 390048 PFARCDAVMVFNMN-UHFFFAOYSA-N 163.220 2.108 0 40 AEAB in-vitro CC(=O)[C@H]1C[C@H]1c1ccccc1 1665913 LFKRVDCVJRDOBG-MNOVXSKESA-N 160.216 2.379 0 40 AEAB Cc1ccccc1C(=O)CCC(=O)O 1687779 XESJRHLXEFHLPK-UHFFFAOYSA-N 192.214 2.043 0 40 AEAB in-vitro CCCCC[C@H]1CCCN1 3732229 LVLVZGGJJOWJSU-VIFPVBQESA-N 141.258 2.319 0 40 AEAB in-vitro C[C@@H]1NC(=O)O[C@]1(C)c1ccccc1 5064351 BMVOTYCYYDLWOF-KWQFWETISA-N 191.230 2.030 0 40 AEAB CCCCNc1cccnc1 19884495 YXGVVRABHWIOBA-UHFFFAOYSA-N 150.225 2.294 0 40 AEAB in-vitro C[C@@H]1CCC[C@@H](CC(=O)O)C1 20260016 AEWINPKFTZLDHZ-HTQZYQBOSA-N 156.225 2.287 0 40 AEAB in-vitro Fc1ccc(CNC2CC2)c(F)c1 21965073 QJOVQCIVJHQJJC-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB CC(C)(C)c1ccc(Cl)nn1 34071298 BMEMBHNMSYYDTO-UHFFFAOYSA-N 170.643 2.428 0 40 AEAB in-vitro c1cnc2c3c([nH]c2c1)CCCC3 39248331 CRZIDQKUJQLSKB-UHFFFAOYSA-N 172.231 2.442 0 40 AEAB CC(C)CC1CCNCC1 39338621 FUUJPVISQYKVAX-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB in-vitro CCCCc1csc(C(=O)O)n1 40435373 ZFIWKJHKLOTFNV-UHFFFAOYSA-N 185.248 2.184 0 40 AEAB in-vitro COc1ccc(CO)cc1C(C)C 41201278 CAJGMJADCCXLEU-UHFFFAOYSA-N 180.247 2.311 0 40 AEAB CC(C)(C)C[C@@H]1CCNC1 61840730 ZHUYJHNSJFIDLL-QMMMGPOBSA-N 141.258 2.032 0 40 AEAB CCCn1ccc(Br)n1 72339555 JHLAXOBNUFVLQA-UHFFFAOYSA-N 189.056 2.056 0 40 AEAB C[C@H](O)c1ccc2[nH]ccc2c1 75852804 NZNGHQCRCSECGP-ZETCQYMHSA-N 161.204 2.221 0 40 AEAB CC1(C)C=CCC1 90373455 FONFXXNTLGAHGI-UHFFFAOYSA-N 96.173 2.363 0 40 AEAB O=Cc1ccc(COCC2CC2)cc1 95738691 JSDDUTKOIJQXBO-UHFFFAOYSA-N 190.242 2.426 0 40 AEAB O=C(S)CCCOc1ccccc1 98043692 VWZHDNOZPHDYSD-UHFFFAOYSA-N 196.271 2.302 0 40 AEAB Cc1cncc(NCc2ccccc2)n1 306963740 LUPOLTFKSFXOGS-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CN(Cc1cn[nH]c1)C1CC(C)(C)C1 657191996 NUZFNASIKCLNGC-UHFFFAOYSA-N 193.294 2.030 0 40 AEAB C[C@@H]1C[C@H](OC=O)CC(C)(C)C1 158076 MTZUWXFUKUHVMV-BDAKNGLRSA-N 170.252 2.374 0 40 AEAB CCCCCOC(=S)S 1587864 QWENMOXLTHDKDL-UHFFFAOYSA-N 164.295 2.408 0 40 AEAB CC(C)=CCC[C@H](C)CO 1678021 WFZFXUZFKAOTRR-VIFPVBQESA-N 142.242 2.361 0 40 AEAB in-vitro CCCCCC(C(C)=O)C(C)=O 2022110 RSYGAEISWXZUKM-UHFFFAOYSA-N 170.252 2.361 0 40 AEAB CCC[C@H](C)C(=O)OCCOCC 2046612 RLWIHZFJBKQMBM-VIFPVBQESA-N 188.267 2.002 0 40 AEAB C[C@H]1COCc2ccccc21 6037889 KFOXDILMEHCWMS-QMMMGPOBSA-N 148.205 2.320 0 40 AEAB Nc1cc(-c2cc3ccccc3o2)n[nH]1 19442120 ZXWKOPOBPGFCQA-UHFFFAOYSA-N 199.213 2.405 0 40 AEAB in-vitro NC[C@@H](c1ccccc1)C1CC1 19726172 YJFNTOKQVRSFQZ-NSHDSACASA-N 161.248 2.139 0 40 AEAB in-vitro COC(=O)CCCOc1ccccc1 20220506 SSRVFHVMEFTYQS-UHFFFAOYSA-N 194.230 2.019 0 40 AEAB CC(C)C[C@H](N)[C@H](O)c1cccs1 32009801 WCWGGHDZPYNFMJ-WPRPVWTQSA-N 199.319 2.155 0 40 AEAB in-vitro C[C@@H]1C[C@H](N[C@@H](C)CO)CC(C)(C)C1 35602582 SSQNAQHRWHEJPL-VWYCJHECSA-N 199.338 2.172 0 40 AEAB Fc1ccccc1-c1ncc[nH]1 41167741 CBMVAKUXKULJRM-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB in-vitro CCn1c(C)cc2c1CCC[C@H]2N 41726141 HVTJBSNOUAPBEL-SNVBAGLBSA-N 178.279 2.153 0 40 AEAB in-vitro CNc1ccc(-c2ccccc2)nn1 50867894 MYOAWXCYDZAVBW-UHFFFAOYSA-N 185.230 2.185 0 40 AEAB CCNC(=O)Cc1ccccc1Cl 70186770 JYSZYYBDONHCFW-UHFFFAOYSA-N 197.665 2.019 0 40 AEAB CSc1cccc(C(=O)O)c1F 75914847 LFJZLPIMDMPCIY-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB in-vitro O=Cc1ccc2[nH]ccc2c1F 82404703 KREBWWXPGNBYRQ-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB in-vitro Cc1ccc([C@@H]2CCC[C@H]2O)nc1 85400050 SHPWTPANIQHNKH-GXSJLCMTSA-N 177.247 2.018 0 40 AEAB O=C(O)c1cnccc1C1CCC1 98213904 ODFYKQZNBDJOFX-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB OS1(O)C=C[C@H]2C=CC=C[C@H]21 100839588 JFAPINWTWUVAKL-HTQZYQBOSA-N 170.233 2.375 0 40 AEAB COc1ccc(F)cc1[Si](C)(C)C 199088047 AGEBYGOOXCPRBZ-UHFFFAOYSA-N 198.313 2.380 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)N1 223713373 JVSKIOUDWHSWBS-PSASIEDQSA-N 178.279 2.390 0 40 AEAB Nc1cc2cccnc2nc1C(F)F 718970592 ROCDGMGLRUJZHZ-UHFFFAOYSA-N 195.172 2.150 0 40 AEAB c1ccc([C@H]2CN3CCC2CC3)cc1 1245020 RAOXQTRNOCTXKZ-CYBMUJFWSA-N 187.286 2.496 0 40 AEAB CCCCC[C@@H](O)C[C@H](O)CCC 1696789 IAABKQHJKGRFAU-GHMZBOCLSA-N 188.311 2.479 0 40 AEAB C[C@@H]1CN=C(c2ccc(N)cc2)S1 5159787 COJYDXNYFIVGFV-SSDOTTSWSA-N 192.287 2.151 0 40 AEAB Cc1ccc(C(=O)N2CCCCC2)o1 6278915 YLVQGJORCLSPEQ-UHFFFAOYSA-N 193.246 2.214 0 40 AEAB Cc1ccccc1CCCCN 11596923 ANOVIJWMJIDTKL-UHFFFAOYSA-N 163.264 2.276 0 40 AEAB CCc1ccc([C@H](C)C(=O)O)cc1 19726354 VGMCZELQCNPMQV-QMMMGPOBSA-N 178.231 2.437 0 40 AEAB in-vitro N=C1CCCN1c1ccccc1 20368429 LUNHFDHBZRECCY-UHFFFAOYSA-N 160.220 2.264 0 40 AEAB CC(=O)Nc1nc(C(C)C)cs1 22905524 SEJFAMXCJBCQKT-UHFFFAOYSA-N 184.264 2.225 0 40 AEAB O=C1CCC=CCCC1 32213685 QCMJRQVMECBHEA-UHFFFAOYSA-N 124.183 2.076 0 40 AEAB Cc1ccc(C(C)(C)N)c(C)c1 36156210 FEOAGOLKFMQCCI-UHFFFAOYSA-N 163.264 2.497 0 40 AEAB COc1ccc2ccc(CO)cc2c1 39119982 TXZRHHVGMGJQJK-UHFFFAOYSA-N 188.226 2.341 0 40 AEAB c1cn(C2CCCCC2)cn1 40119077 VGZINEPOBWTUEH-UHFFFAOYSA-N 150.225 2.388 0 40 AEAB Cc1ccc(N)c(C2CC2)c1 52886439 BMVJHYOOJJLVPJ-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB CCc1cc(O)ccc1F 79057877 KGEJCZIQOHHOON-UHFFFAOYSA-N 140.157 2.094 0 40 AEAB in-vitro Nc1cc2cccc(Cl)c2cn1 91692372 YRJUVRFOIKEXMR-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro Cc1cc(C)nc(N2CCCCC2)n1 95947936 XJQPPLAWWUNMBQ-UHFFFAOYSA-N 191.278 2.084 0 40 AEAB CC(F)(F)c1ccccc1N 98213460 MYFWYNSEHNDLEF-UHFFFAOYSA-N 157.163 2.381 0 40 AEAB C[C@@H]1C[C@H]2[C@H](CCC[C@@H]2CC(=O)O)O1 242687755 UUYDLYHIZPEQGQ-KYXWUPHJSA-N 198.262 2.055 0 40 AEAB CCOc1ccccc1CCC(=O)O 129382 IBGXZMNEERGARC-UHFFFAOYSA-N 194.230 2.103 0 40 AEAB in-vitro c1ccc(-c2c[n+]3ccccc3[nH]2)cc1 1870600 KDHWCFCNNGUJCP-UHFFFAOYSA-O 195.245 2.420 0 40 AEAB O=C1CCCC[C@H]1C1(O)CCCCC1 6780608 AERVJOBGBMEFDV-SNVBAGLBSA-N 196.290 2.441 0 40 AEAB CCCOc1ccc(F)cc1N 14629839 HEYPBEGMSZWHMC-UHFFFAOYSA-N 169.199 2.197 0 40 AEAB CC(C)(C)[C@@](C)(N)C(F)(F)F 17415115 PREDWAYVGRSSRU-ZCFIWIBFSA-N 169.190 2.312 0 40 AEAB CC(C)(N)[C@H](O)c1cccc(Cl)c1 19684227 MQNRGELPTKECQI-SECBINFHSA-N 199.681 2.111 0 40 AEAB Cc1ccccc1-c1nsc(N)n1 20388102 PWEGXIVBAQDBEU-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB CCOc1ccc2[nH]cc(CN)c2c1 26511053 QNNANDUWGNZGNR-UHFFFAOYSA-N 190.246 2.025 0 40 AEAB Cc1cc(F)ccc1/C=C/C(=O)O 28278591 PYZZLFVFTBBWEK-HWKANZROSA-N 180.178 2.232 0 40 AEAB CCSCC[C@H]1CCCCN1 43499490 PHNVZWGWEHQJQZ-SECBINFHSA-N 173.325 2.272 0 40 AEAB Cc1cc(C)cc([C@@H]2COC(=O)N2)c1 83965565 AQJSDWTVETXNQT-JTQLQIEISA-N 191.230 2.084 0 40 AEAB O=C(O)C1(Cc2cccc(F)c2)CC1 85033642 NQNPVKIOTCXAPU-UHFFFAOYSA-N 194.205 2.233 0 40 AEAB CC(=O)c1ncccc1C1CC1 91355990 MHEXXLQUWAJYGZ-UHFFFAOYSA-N 161.204 2.162 0 40 AEAB O=Cc1cc2nccc(Cl)c2[nH]1 96306882 XRSZYLSVUTYTIV-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB FC1(F)[C@](F)(Cl)[C@@]1(F)Cl 118233205 WORCSMLDSVYWTB-LWMBPPNESA-N 182.931 2.445 0 40 AEAB C[C@@H]1CCCN(Cc2ccccn2)C1 200873572 AWGFYHPTHGCSDM-LLVKDONJSA-N 190.290 2.314 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1cccs1 242400212 AQUJTLILNLTROE-XLPZGREQSA-N 167.277 2.199 0 40 AEAB C[C@H](F)COC(=O)c1ccccc1 1083811097 WBKSIJQTGQJSMM-QMMMGPOBSA-N 182.194 2.201 0 40 AEAB Cc1sc(-c2cccnc2)nc1O 168299 XJTFUXZJRDKVKA-UHFFFAOYSA-N 192.243 2.219 0 40 AEAB in-vitro CC(=O)[C@@H]1CCCC[C@@H]1/C=C\[N+](=O)[O-] 12417637 XTHPQJZNZALQTH-FACRAVRUSA-N 197.234 2.172 0 40 AEAB CC(C)OCc1cccc(CN)c1 19405550 PAGAOEPSWQTECY-UHFFFAOYSA-N 179.263 2.070 0 40 AEAB in-vitro COC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 22204266 DCDIKIXTVDWWPH-VHSXEESVSA-N 194.205 2.102 0 40 AEAB N[C@H]1C[C@H]1c1ccccc1Cl 32006477 RTSGJRWDGWWLFL-CBAPKCEASA-N 167.639 2.155 0 40 AEAB CC1(C)CCC[C@]2(CNC(=O)C2)C1 34500085 YHNXMNOMCJHQPW-LLVKDONJSA-N 181.279 2.093 0 40 AEAB O[C@H]1CC/C=C\CC/C=C\CC[C@H]1O 38654548 BHYILZSOXKSYCF-PRUKFHJKSA-N 196.290 2.175 0 40 AEAB O=C1CCc2c([nH]c3ccccc23)C1 39193996 LGXBMDJOLNSLEI-UHFFFAOYSA-N 185.226 2.226 0 40 AEAB CN(C)c1nc2c(s1)CCCC2 39338630 OWJGVWFUEZOFLF-UHFFFAOYSA-N 182.292 2.088 0 40 AEAB CN[C@H]1CCc2ccc(C)cc21 42405223 AGZXGACAPPOYJD-NSHDSACASA-N 161.248 2.202 0 40 AEAB CCC(=O)c1cc(F)cc(F)c1O 52068537 GUPJLACSNGFICA-UHFFFAOYSA-N 186.157 2.263 0 40 AEAB Fc1cccc([C@H]2CCCN2)c1F 54188630 CROKRZDCSQGVQW-SECBINFHSA-N 183.201 2.389 0 40 AEAB C[C@@H]1CCc2nc(C=O)sc2C1 61798403 NEIWVXBOWGZVAZ-ZCFIWIBFSA-N 181.260 2.080 0 40 AEAB in-vitro Nc1ccc(F)c2ccoc12 62498462 MHZALAQHEQNMPR-UHFFFAOYSA-N 151.140 2.154 0 40 AEAB NCc1cccc2c1CCCC2 83339726 JPOZJSYBAPMNON-UHFFFAOYSA-N 161.248 2.024 0 40 AEAB CCc1ccccc1[C@H]1C[C@@H]1CO 88158992 CKGYBHDTLVSYPY-PWSUYJOCSA-N 176.259 2.345 0 40 AEAB O=C(O)[C@H]1C[C@@H]1Cc1ccc(F)cc1 216172194 ADXGKVJNWMMZSZ-WPRPVWTQSA-N 194.205 2.089 0 40 AEAB CC(C)(C)N1N=C[C@@H]2C=CCC[C@H]21 252484159 FQCSCKXXMITUBH-VHSXEESVSA-N 178.279 2.421 0 40 AEAB CCc1cc(=O)c2ccccc2o1 485557 KTVKQTNGWVJHFL-UHFFFAOYSA-N 174.199 2.355 0 40 AEAB O=c1ccc2c(ccc3[nH]ccc32)o1 487702 WQSMJZORBLAGFV-UHFFFAOYSA-N 185.182 2.274 0 40 AEAB biogenic NNc1ccc(Cl)c2cccnc12 564763 FXMUMQNKHIVWMI-UHFFFAOYSA-N 193.637 2.174 0 40 AEAB C/C=C(\C)c1cc(OC)c(C)c(=O)o1 1558499 NRLCQITWKJENAT-FNORWQNLSA-N 194.230 2.380 0 40 AEAB biogenic,in-vitro CC1(C)[C@H]2CC[C@H](CCO)[C@@H]1C2 1591837 RCRVMCSPZAMFKV-UTLUCORTSA-N 168.280 2.441 0 40 AEAB CN[C@@H](C)CCc1cccs1 11631365 AYTMHPNETXRMKE-QMMMGPOBSA-N 169.293 2.289 0 40 AEAB CC(C)CC(=O)Nc1ccccc1O 11638526 IJYHTECSBSZZSU-UHFFFAOYSA-N 193.246 2.377 0 40 AEAB COC[C@H](C)N[C@@H](C)c1ccc(C)o1 19904703 CUIGLCFHCNDRFF-WPRPVWTQSA-N 197.278 2.274 0 40 AEAB CC(C)(C)OCc1cccc(CN)c1 20508632 IAYSBEGIEJQAPN-UHFFFAOYSA-N 193.290 2.460 0 40 AEAB in-vitro Cc1ccc(C(=O)O)c2cccnc12 22143838 QJXFWYXZXLRASZ-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB CCc1ccc([C@@H]2C[C@@H]2N)cc1 32006064 VMADEOCZHZVLMV-QWRGUYRKSA-N 161.248 2.064 0 40 AEAB CC[C@H](C)c1ccc(C(=O)CN)cc1 36156683 RXEZHZRBEMTULJ-VIFPVBQESA-N 191.274 2.342 0 40 AEAB CCOC(=O)/C=C\CC(C)C 38415881 XBRGZVMBYLXWTE-ALCCZGGFSA-N 156.225 2.152 0 40 AEAB CC[C@@H]1C[C@@H](C)CCC1=O 44468468 JLDKNBCKXFZIQO-JGVFFNPUSA-N 140.226 2.402 0 40 AEAB in-vitro C/C(F)=C/Cl 64370185 FPHYTGCIJLTSGB-IHWYPQMZSA-N 94.516 2.056 0 40 AEAB N=C(N)CCc1ccc(Cl)cc1 71499257 RNCKFBINLFWUDF-UHFFFAOYSA-N 182.654 2.209 0 40 AEAB Clc1ccc2nc(C3CC3)cn2n1 82387726 PFQMJRKWCHXJAX-UHFFFAOYSA-N 193.637 2.260 0 40 AEAB in-vitro CC(C)n1nc(N)cc1C(F)(F)F 86879895 VEECEDXRLPEMMD-UHFFFAOYSA-N 193.172 2.065 0 40 AEAB Cc1ccc(C(=O)O)c(F)c1Cl 98209960 GPXXOGYQCNEOTN-UHFFFAOYSA-N 188.585 2.486 0 40 AEAB in-vitro CC(=O)CC(=O)c1cc(C)ccc1C 101835676 UHQZCRVBLDQGFH-UHFFFAOYSA-N 190.242 2.465 0 40 AEAB CC(C)OC(=O)OCC(F)(F)F 169795748 QUQCRUKNKKCXKJ-UHFFFAOYSA-N 186.129 2.110 0 40 AEAB CCCn1c(C)cc(CNC)c1C 223658878 AFXZESJKTWQFHY-UHFFFAOYSA-N 180.295 2.234 0 40 AEAB Clc1ncc(Cn2cccn2)s1 170279 ZVHDRAJISDUITG-UHFFFAOYSA-N 199.666 2.041 0 40 AEAB in-vitro CSc1cccc2cccc[n+]12 336861 HOYIVWKNOWCUKC-UHFFFAOYSA-N 176.264 2.147 0 40 AEAB Cc1cc(N)c2ncccc2c1 4458489 ZAKYERLVLCYWJN-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB N#[N+]c1ccc(F)cc1 4791921 NPDITFPCIZIEMJ-UHFFFAOYSA-N 123.110 2.310 0 40 AEAB in-vitro CC1(C)N[C@@H]1c1ccccc1 5608872 MJEWPHXVKWPHMF-SECBINFHSA-N 147.221 2.110 0 40 AEAB CC[C@H](C)Oc1cccc(N)c1 12403776 NREYCUBBWJAKLJ-QMMMGPOBSA-N 165.236 2.446 0 40 AEAB in-vitro CCCC[C@H](O)Cc1ccccn1 15781939 YSSBADNWEDTEEQ-NSHDSACASA-N 179.263 2.175 0 40 AEAB in-vitro CCC[C@@H](C)NC[C@H]1CCCN1CC 19960821 LTXCEJDUXAAADL-VXGBXAGGSA-N 198.354 2.249 0 40 AEAB Cc1ccccc1NC[C@@H]1CCOC1 19965088 AXBOHYHUJAOAGP-NSHDSACASA-N 191.274 2.443 0 40 AEAB Sc1ccc2c(c1)CCC2 20268146 CLYYJRUVOVLSDJ-UHFFFAOYSA-N 150.246 2.464 0 40 AEAB in-vitro c1ccc2c(c1)CC[C@H]2NC1CC1 21959989 MTEKEZBZHMHEHF-GFCCVEGCSA-N 173.259 2.426 0 40 AEAB in-vitro Cc1cccc2c1OCC=C2 24629374 ZEOWDTZITGQRJG-UHFFFAOYSA-N 146.189 2.401 0 40 AEAB Nc1cccc(Cc2ccccc2)n1 26895648 HVYIQDPDESDLFU-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB CC(C)[C@@H](O)c1cnccc1Cl 32911291 DXWYOYHEMLOWOZ-SECBINFHSA-N 185.654 2.424 0 40 AEAB Nc1cccc(NCC2CC2)c1 36720309 LAWDPLXUOTYGMW-UHFFFAOYSA-N 162.236 2.091 0 40 AEAB in-vitro CC(C)CC[C@H](C)N[C@@H]1CCN(C)C1 42544755 KPINEYCCNGEYIN-NWDGAFQWSA-N 198.354 2.105 0 40 AEAB O=Cc1cccc2c(O)cccc12 71256857 CPXIBWAVNCSOPW-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB CCOc1ccc(F)c(C=O)c1F 71867314 LXPQXBNMIHAIIW-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB in-vitro CCCC1(CN)CC(C)C1 77260318 IDSOBDBOFAUYEF-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB Nc1cc2c(cc1Cl)CCC2=O 95347560 PHFHXNRLFZLFOO-UHFFFAOYSA-N 181.622 2.051 0 40 AEAB in-vitro OCC1(Oc2ccccc2Cl)CC1 96511782 KTTCEFOZPWBCRU-UHFFFAOYSA-N 198.649 2.244 0 40 AEAB C[C@@H](Oc1cccc(N)c1)C1CC1 96526662 ONVNCMSBFGYTAI-MRVPVSSYSA-N 177.247 2.446 0 40 AEAB Nc1ccc2c(c1)C(F)(F)CC2 107257217 HPDGKKNJMNDZPQ-UHFFFAOYSA-N 169.174 2.307 0 40 AEAB CC[C@H](N)CCCC[C@@H](N)CC 226106045 FLGFTNZDECGPIR-UWVGGRQHSA-N 172.316 2.021 0 40 AEAB CCC[C@H](C)C(=O)NC1CCCC1 477527 DJVOKVQVCIPPHM-VIFPVBQESA-N 183.295 2.481 0 40 AEAB C/C=C\[C@H](O)c1ccccc1 8579443 RMTAYCVXTPSMJQ-RILPQGNRSA-N 148.205 2.296 0 40 AEAB O[C@H]1CCOc2c(Cl)cccc21 33494998 GPVZZVRDTLSVFZ-QMMMGPOBSA-N 184.622 2.156 0 40 AEAB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]2CO 34128249 LCVINNKALBVAIH-MRTMQBJTSA-N 154.253 2.051 0 40 AEAB Oc1cccc(-c2ccncc2)c1 34464348 PHCYRGIPHDLGCF-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB in-vitro C[C@H](C(=O)O)c1ccc(N)c(Cl)c1 39385245 KLLHOJJBWVFBDF-YFKPBYRVSA-N 199.637 2.110 0 40 AEAB Cc1ccc2ncc(CO)cc2c1 72206399 HXKJHDIJKKAWCY-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB in-vitro Cc1ccnc([C@@H](O)c2ccccc2)c1 82643526 HABSCARMXAYWDV-ZDUSSCGKSA-N 199.253 2.472 0 40 AEAB O=[S@](O)c1cccc(Cl)c1F 95483760 LDELTEKWKPNTJY-UHFFFAOYSA-N 194.614 2.060 0 40 AEAB O=C(O)c1ccsc1C(F)(F)F 96900113 YPFJKHXREWOWKC-UHFFFAOYSA-N 196.149 2.465 0 40 AEAB in-vitro CCOC(=N)Cc1ccccc1 100085142 WOSCONIPQYKXMP-UHFFFAOYSA-N 163.220 2.243 0 40 AEAB C[C@@H]1[C@@H](N)C[C@H]2C[C@H]1C2(C)C 100624803 VPTSZLVPZCTAHZ-KDXUFGMBSA-N 153.269 2.016 0 40 AEAB CNCc1ccc(C2CC2)s1 242614831 PJEYCPKUCBJJAF-UHFFFAOYSA-N 167.277 2.345 0 40 AEAB Fc1cnc(Nc2ccccc2)nc1 336468884 YFTCZBGPNHWPEG-UHFFFAOYSA-N 189.193 2.359 0 40 AEAB CSC1=NC(C)(C)C[C@@H](C)O1 325802 QYZXECOUGBMWOR-ZCFIWIBFSA-N 173.281 2.293 0 40 AEAB c1ccc2c3nncc-3coc2c1 520453 ZHEAXGGEDWGTDP-UHFFFAOYSA-N 170.171 2.328 0 40 AEAB CCC[N+]1=C[C@H]2CCC[C@H](C2)C1 1615091 FWZIFIMYAVNTPT-WDEREUQCSA-N 166.288 2.300 0 40 AEAB CCCN(CCC)C(=O)CCC(C)=O 1688035 VPIFAEQOPCLADY-UHFFFAOYSA-N 199.294 2.004 0 40 AEAB NC(=O)Nc1ccc2c(c1)CCCC2 4769731 ZPJRCLDIVWNAMW-UHFFFAOYSA-N 190.246 2.056 0 40 AEAB CCn1cc(CN)c2ccccc21 9280161 SPDDNLHZSJKVJQ-UHFFFAOYSA-N 174.247 2.120 0 40 AEAB CC[C@@H](C)NCc1ccc(O)cc1 19881839 SQDLKMCGEHPTFC-SECBINFHSA-N 179.263 2.280 0 40 AEAB Cc1ccc2c(c1)OC(=O)[C@@H]2C 32302828 JSJKAEKKWQOCEZ-SSDOTTSWSA-N 162.188 2.018 0 40 AEAB endogenous,in-man Oc1nc(-c2ccc(Cl)cc2)no1 37926752 VCOUYYDZUXYFJX-UHFFFAOYSA-N 196.593 2.096 0 40 AEAB C=COCC(F)(F)C(F)(F)F 72265761 NRHOJCFHBNHTPN-UHFFFAOYSA-N 176.084 2.344 0 40 AEAB O[C@@H]1CCOc2cc(Cl)ccc21 83137871 CTDYKWYKIBZVPN-MRVPVSSYSA-N 184.622 2.156 0 40 AEAB Oc1ccc(O)c2c1[C@@H]1CC[C@@H]2C1 100118790 JYHNNCBQCSLFQM-RNFRBKRXSA-N 176.215 2.463 0 40 AEAB COCCCCN[C@H]1C[C@H]2CC[C@H]1C2 101620644 RGCJBPFDSAVDED-SRVKXCTJSA-N 197.322 2.191 0 40 AEAB CCC(=O)c1cc(OC)cc(OC)c1 1555691 PDEMZJJEPMQHBH-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB CC(C)(C)C(C(N)=O)C(C)(C)C 1600011 ATEOULKLXIQSIY-UHFFFAOYSA-N 171.284 2.180 0 40 AEAB CC[C@@H]1C[C@H](O)[C@H](C)[C@H](C)S1 4576981 XRMIWNBIATYIHB-XAVMHZPKSA-N 174.309 2.287 0 40 AEAB CC1=COC(=O)c2ccccc2N1 5499071 JPSAKHXQOLWQHF-UHFFFAOYSA-N 175.187 2.130 0 40 AEAB CCON1C(=O)[C@H](C)c2ccccc21 5760863 JRQKKBYNPJHPPG-MRVPVSSYSA-N 191.230 2.088 0 40 AEAB N[C@@H]1C[C@H]1c1ccccc1Cl 32006476 RTSGJRWDGWWLFL-IONNQARKSA-N 167.639 2.155 0 40 AEAB CCc1ccc(OC)c(C(=O)OC)c1 34632816 ZHOXTKBEGLGBBL-UHFFFAOYSA-N 194.230 2.044 0 40 AEAB CC(C)CCOCCC1CCNCC1 34972578 NWBMAMGDFPPKAL-UHFFFAOYSA-N 199.338 2.439 0 40 AEAB Nc1ccc(SC(F)(F)F)cn1 36819371 QBCKDAZSENJVHD-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB in-vitro CCSc1nnc(-c2ccc[nH]2)o1 48332936 ANJYIDXVFZQXCC-UHFFFAOYSA-N 195.247 2.177 0 40 AEAB COC[C@H](C)Nc1cccc(F)c1 53172239 YODAVERZACRUGR-QMMMGPOBSA-N 183.226 2.273 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccc(C)cc1 54588560 VGQGBZHDCGMTKZ-RYUDHWBXSA-N 175.275 2.318 0 40 AEAB CC(C)N1CCO[C@H]1c1ccccc1 61961190 AAYMWJPAZCZIRE-LBPRGKRZSA-N 191.274 2.426 0 40 AEAB CC(C)(C)OC(=O)c1cscn1 72194268 ASFCWAMAQOUEFY-UHFFFAOYSA-N 185.248 2.098 0 40 AEAB Sc1ncccc1[C@H]1CCCCN1 72217074 LGDZDFZRDILVFT-SECBINFHSA-N 194.303 2.185 0 40 AEAB CCCCO[C@@H]1C[C@H](NC)C1(C)C 72266594 CEDKRBZVHVWKPM-VHSXEESVSA-N 185.311 2.190 0 40 AEAB in-vitro CC(C)(CN)C1CCCC1 83255078 HCLNKNRCOIAGNP-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB in-vitro COc1cc(CNC2CC2)ccc1F 83342259 GWDXJCDGBPZRQX-UHFFFAOYSA-N 195.237 2.086 0 40 AEAB Cc1ccc(C2(C(=O)O)CC2)c(F)c1 84454571 ISBFLOAUHQQXEO-UHFFFAOYSA-N 194.205 2.250 0 40 AEAB CC(C)(C)[C@H](C(=O)O)c1cccnc1 107136528 RRFIXXLMFJXLMA-VIFPVBQESA-N 193.246 2.296 0 40 AEAB CNc1ncc(C2CC2)s1 162392322 ZODFUDMBEAMJBU-UHFFFAOYSA-N 154.238 2.062 0 40 AEAB O=C1Nc2cccc(Cl)c2CO1 214359543 QZDYSMPUCMWXSR-UHFFFAOYSA-N 183.594 2.402 0 40 AEAB F[C@H]1CCC[C@H]1Nc1ccccn1 307367370 MEEGZJLHSWLULV-DTWKUNHWSA-N 180.226 2.384 0 40 AEAB c1csc(N2C[C@H]3CCC[C@H]3C2)n1 307637915 ZCKIASPGTRTKGY-DTORHVGOSA-N 194.303 2.379 0 40 AEAB C[S@](=N)(=O)c1ccc2c(c1)CCC2 695048198 FMWISUDAEAKALZ-ZDUSSCGKSA-N 195.287 2.211 0 40 AEAB O=C(NCC1CC1)Nc1ccccc1 157613 QSRLWJQFIHISRF-UHFFFAOYSA-N 190.246 2.218 0 40 AEAB O=C1CCC[C@H]1Sc1ccccn1 1648622 WFDYHSDPXKAGQF-SECBINFHSA-N 193.271 2.295 0 40 AEAB CC/C=C(\C)[C@H](O)CC 2508076 CVBRKUMLJLIZGY-HYDMIIDASA-N 128.215 2.114 0 40 AEAB Clc1cccc([C@H]2CCCN2)n1 3732506 GBUAOTWEEYSOGG-SSDOTTSWSA-N 182.654 2.160 0 40 AEAB C1=CC2=C3C=CC=CN3C=CN2C=C1 5664839 MSDXGKHMUSAIHM-UHFFFAOYSA-N 182.226 2.454 0 40 AEAB COc1ccc(C)cc1[C@@H](C)O 12506506 LPTWYDMGMVMECF-MRVPVSSYSA-N 166.220 2.057 0 40 AEAB in-vitro c1ccc2[nH]c([C@H]3CCOC3)nc2c1 12967545 FIIVPCQPXYNNTP-QMMMGPOBSA-N 188.230 2.067 0 40 AEAB in-vitro Oc1cc(F)cc2[nH]ccc12 14983367 SNYCTSGFMQCPNU-UHFFFAOYSA-N 151.140 2.013 0 40 AEAB in-vitro COc1ccc2c(c1)NCCCC2 19795761 YOWUBTLYNPKOQO-UHFFFAOYSA-N 177.247 2.443 0 40 AEAB in-vitro C1CC2(N1)C1CC3CC(C1)CC2C3 28900964 STEZQPFDOUTCHF-UHFFFAOYSA-N 177.291 2.175 0 40 AEAB O=C(O)C/C=C/c1ccccc1F 34402276 PIEZMEORTPFVES-HWKANZROSA-N 180.178 2.314 0 40 AEAB N[C@@H](c1ccccn1)C1CCCC1 37466277 VRSXRUYHYMYXKO-LLVKDONJSA-N 176.263 2.272 0 40 AEAB in-vitro CCC(=O)[C@H]1C[C@H](CC)CCC1=O 43651531 XNIXPHMLRMACEJ-RKDXNWHRSA-N 182.263 2.361 0 40 AEAB CCC[C@H]1NCCC[C@@H]1C 58836629 YWONHAVCGANMBH-DTWKUNHWSA-N 141.258 2.175 0 40 AEAB in-vitro C[C@H]1CN1C(=O)OCc1ccccc1 66055270 LUBRSMFTXSITMJ-QHGLUPRGSA-N 191.230 2.027 0 40 AEAB CCc1c(N)cnn1CCC(C)C 85634775 RMGUIIIBCAVDEL-UHFFFAOYSA-N 181.283 2.074 0 40 AEAB in-vitro CCCOc1ccc(C=O)cc1C#N 113260065 BSGBDVQNPHVMPH-UHFFFAOYSA-N 189.214 2.160 0 40 AEAB Cc1cccc(OCC(F)(F)F)n1 201680672 UIXCTVOMDHYKPD-UHFFFAOYSA-N 191.152 2.331 0 40 AEAB Cc1ccc(Cl)c2[nH]c(=O)ccc12 230279049 NTHZLDYVLOCFAK-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB OC[C@H]1CC[C@@H](OC(F)(F)F)CC1 306259913 JPAAGYKFUZGSPG-KNVOCYPGSA-N 198.184 2.074 0 40 AEAB CC(C)CCNC(=O)c1ccccc1 350459 PMBAZUADXYLDHV-UHFFFAOYSA-N 191.274 2.463 0 40 AEAB CCOC(=O)CCCCC(=O)C1CC1 2379039 DOFUQRKVDATTKY-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB c1ccc(Nc2cnccn2)cc1 6665762 LDKTYXJWBONNCC-UHFFFAOYSA-N 171.203 2.220 0 40 AEAB CC(C)(C)[C@H]1CCOC(=O)CC1 13508128 XFKCBMHHCWKGMQ-MRVPVSSYSA-N 170.252 2.376 0 40 AEAB Cc1nc(-c2ccccc2N)[nH]c1C 20216321 CJAIYRAOZOXQGX-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB COc1cccc([C@H]2C[C@@H]2[C@@H](C)O)c1 20392279 HENGGWOFOKVLCL-GGZOMVNGSA-N 192.258 2.180 0 40 AEAB Cc1cnc(NCc2ccccc2)nc1 63048493 MUZXSFHSAZYTES-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB Nc1ccncc1Cc1ccccc1 70543735 PFVDCMJRDDWKCY-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB CO[C@H](C)c1ccc([C@H](C)O)cc1 72219883 SACYYDKYWMZXNH-DTWKUNHWSA-N 180.247 2.447 0 40 AEAB CCCCO[C@H](C)OCC(F)F 72265705 ZUQWNGZVMCZEMT-ZETCQYMHSA-N 182.210 2.431 0 40 AEAB Oc1ccc(OCC2CC2)cc1F 95727626 GNJJQVPMCDNMKI-UHFFFAOYSA-N 182.194 2.320 0 40 AEAB Nc1cc(-c2cccnc2)cs1 149122494 XDTVMFQDZMDKRZ-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB Fc1ccc[n+](Cc2ccccc2)c1 226746124 LDESFYHOPDNHSX-UHFFFAOYSA-N 188.225 2.162 0 40 AEAB c1csc(CC2CCC2)n1 242687503 UKECWKRBTJLJBT-UHFFFAOYSA-N 153.250 2.486 0 40 AEAB COc1ccc(C(=O)OC(C)C)cc1 1684874 UVCWQNZMIZWZOH-UHFFFAOYSA-N 194.230 2.260 0 40 AEAB CC(F)(F)C(F)(F)Cl 1847437 AUCISWTVFIKMCZ-UHFFFAOYSA-N 150.502 2.473 0 40 AEAB CC[C@H]1CC[C@@H](C)N(N=O)C1 4429774 YRUUIZUNYWSULG-SFYZADRCSA-N 156.229 2.178 0 40 AEAB Cc1cc2c(cc1C)OC(=O)CC2 4691906 OPMIAXHEZHTQDH-UHFFFAOYSA-N 176.215 2.155 0 40 AEAB COC(OC)c1ccc(C)cc1 5781376 MKZGLAOLSFUPRT-UHFFFAOYSA-N 166.220 2.286 0 40 AEAB C(=C\C1OCCO1)\c1ccccc1 12417494 JQLASNFFJHGQTK-SREVYHEPSA-N 176.215 2.073 0 40 AEAB C[C@H]1CC[C@@H](C)C(=O)C1 32156853 LUGFNAYTNQMMMY-NKWVEPMBSA-N 126.199 2.012 0 40 AEAB in-vitro C[C@@H]1CNCC[C@H]1c1ccccc1 34113769 HFEXFNQMPMZRKF-ZYHUDNBSSA-N 175.275 2.400 0 40 AEAB Nc1ccnn1-c1cccc(Cl)c1 37245401 QRYREVLPUANDIV-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB Fc1cccc(-c2cocn2)c1 39088992 GCSVYXCQRFTJFY-UHFFFAOYSA-N 163.151 2.481 0 40 AEAB Cc1cccc2c(C(=O)O)ccnc12 39123263 QHMYOJAIEQCUQX-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB in-vitro CC1(C)CCC[C@@H]2CNCC[C@H]21 39184861 JNHARZXWGWTSDT-NXEZZACHSA-N 167.296 2.422 0 40 AEAB Cc1cc(C)c2c(c1)c(=O)ccn2C 40164088 XFENRPJOGNIPJU-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB NCC1(Cc2cccc(F)c2)CCC1 83570373 JZEODXQFMMABPY-UHFFFAOYSA-N 193.265 2.497 0 40 AEAB CC1(C)C[C@@]1(N)Cc1ccccc1 84333080 SAJITYZBSVJUIL-LBPRGKRZSA-N 175.275 2.357 0 40 AEAB CCCCOc1ccccc1CO 1599420 XHMKGDUAGDFSHL-UHFFFAOYSA-N 180.247 2.358 0 40 AEAB in-vitro CCNc1cccc(OC)c1 6733710 AFQXCZCRJSGHPB-UHFFFAOYSA-N 151.209 2.127 0 40 AEAB in-vitro CCOCCn1c(C)ccc1C 8729240 VUUBVKGAIDJNGP-UHFFFAOYSA-N 167.252 2.141 0 40 AEAB COc1ccc([C@H](C)CCN)cc1C 11629515 YOZIFHQQAFMDKR-SECBINFHSA-N 193.290 2.456 0 40 AEAB C[C@H](CN)Cc1cccc(Cl)c1 11975019 UVQSZVONEWMZKI-QMMMGPOBSA-N 183.682 2.477 0 40 AEAB OCC1C[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1 12410307 NJKIJYKRBHGRME-OXKBGPBOSA-N 166.264 2.051 0 40 AEAB Cc1oc(C)c(C(=O)NC(C)C)c1C 12905536 GUOLSDSQXXMBMG-UHFFFAOYSA-N 195.262 2.343 0 40 AEAB Cc1ccc(C)c(C(=O)N2CCC2)c1 12928534 JWKANJBHXKAXBP-UHFFFAOYSA-N 189.258 2.149 0 40 AEAB C[C@@H](O)c1ccc(Cl)s1 21953124 WPAVSEJRMIJWQN-SCSAIBSYSA-N 162.641 2.455 0 40 AEAB CCC[C@@H]1CCC(=O)C1 34049578 TWKQLPXRUHHFBU-SSDOTTSWSA-N 126.199 2.156 0 40 AEAB CCOCCN[C@H](C)c1ccc(C)o1 35151433 YHDSVTJMAZVEJZ-SNVBAGLBSA-N 197.278 2.275 0 40 AEAB OCc1csc(Br)c1 37409255 HHIFWYCYZWPETO-UHFFFAOYSA-N 193.065 2.003 0 40 AEAB in-vitro Cc1nc(N)cc(-c2ccccc2C)n1 44119468 JNMNHUVYBOYPKX-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB CC(C)c1n[nH]c2c1C(=O)CCC2 82824035 SGIHEGKTYPFTFX-UHFFFAOYSA-N 178.235 2.052 0 40 AEAB C/C=C\CC1=C(C)C[C@@H]2OC(=O)[C@H]12 199559739 ZYOIERVDBAKXBR-RWCMCFKCSA-N 178.231 2.214 0 40 AEAB Cc1cc([C@H](C)N)c(Cl)nc1C 225779407 JWGZOMQQGVDXHO-LURJTMIESA-N 184.670 2.372 0 40 AEAB Sc1snnc1-c1ccccc1 168604 LGKVSIKXYCERCE-UHFFFAOYSA-N 194.284 2.494 0 40 AEAB NCCCCCc1ccccc1 1726903 CGNLNKFBSBFJHY-UHFFFAOYSA-N 163.264 2.358 0 40 AEAB in-vitro Cc1cc(C)cc(CC2OCCO2)c1 2529070 OHAJLSVGKULJNY-UHFFFAOYSA-N 192.258 2.219 0 40 AEAB COCc1nc2cc(Cl)ccc2[nH]1 11735012 ZGHIOFNHZKLEIZ-UHFFFAOYSA-N 196.637 2.363 0 40 AEAB CCCCNC(=S)NC(C)(C)C 13820541 PFTNDIKFYORNQK-UHFFFAOYSA-N 188.340 2.049 0 40 AEAB C[C@H]1CCC[C@@H](C)N1CCCCO 19737130 PXKHKDPKKROFIS-PHIMTYICSA-N 185.311 2.022 0 40 AEAB CC(C)NCCCN1CCCC[C@H]1C 19913109 XSBMLCKETXPRNV-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB COc1ccc(SCC(C)=O)cc1 21304091 BTCLISZSEDWSEC-UHFFFAOYSA-N 196.271 2.376 0 40 AEAB in-vitro CC(=O)c1cc(C(C)C)ccn1 32167294 BWJDKYNJXZATRV-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB CC[C@@H](O)c1ccc(OC)cc1OC 33822594 ZYLSKDHGILYGGF-SNVBAGLBSA-N 196.246 2.147 0 40 AEAB C[C@@]1(N)CCCc2ccccc21 34798148 JUIZVGNNUOJFDZ-LLVKDONJSA-N 161.248 2.197 0 40 AEAB in-vitro CCOc1ccc(C)cc1[C@@H](C)O 35630274 SDRGOXVJQQHRDB-SECBINFHSA-N 180.247 2.447 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccc(OC)cc1 54588751 NRJRHIFPCSORHT-JQWIXIFHSA-N 191.274 2.018 0 40 AEAB CN(C)c1cccc(CC(C)(C)O)c1 95739039 OCGRWBVFGLOEDF-UHFFFAOYSA-N 193.290 2.066 0 40 AEAB Cc1cc(OC2CC2)cc(C(=O)O)c1 95741900 JWJBZZDZHRZZBR-UHFFFAOYSA-N 192.214 2.234 0 40 AEAB CSc1ccc(C[C@H](C)O)cc1 96543460 MFNYFADGOQVQPA-QMMMGPOBSA-N 182.288 2.332 0 40 AEAB Nc1ccc2c(c1)CC(F)(F)C2 212373224 PJJADJURZCRWDL-UHFFFAOYSA-N 169.174 2.003 0 40 AEAB CC1CC([C@@H](O)C(C)C)C1 232760841 DTYQBZSSFMCXLU-HACHORDNSA-N 142.242 2.049 0 40 AEAB Fc1ccc2c(c1)CCC[C@]21CCN1 306145464 FXAQIFMZVPSUBA-LBPRGKRZSA-N 191.249 2.351 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@@H]2O)cc1F 585298953 VYKLHDTUWAEXAB-MNOVXSKESA-N 195.237 2.069 0 40 AEAB CC1=NCCn2c1cc1ccccc12 347208 SXMBDHBEHYDIFD-UHFFFAOYSA-N 184.242 2.464 0 40 AEAB CC(=O)[C@H](C)OCc1ccccc1 14444690 LWNDILDCHVPFIL-JTQLQIEISA-N 178.231 2.181 0 40 AEAB in-vitro CC(=O)c1cc2cc(C=O)ccc2o1 15021038 IVPHTFKECPKYNN-UHFFFAOYSA-N 188.182 2.448 0 40 AEAB CC(C)(N)[C@@H](O)c1cccc(Cl)c1 19684225 MQNRGELPTKECQI-VIFPVBQESA-N 199.681 2.111 0 40 AEAB CC[C@H](C)NCc1ccc(O)cc1 19881841 SQDLKMCGEHPTFC-VIFPVBQESA-N 179.263 2.280 0 40 AEAB Fc1cccc(NC[C@@H]2CCCO2)c1 20051074 MBDCJUPGRZBBFZ-NSHDSACASA-N 195.237 2.417 0 40 AEAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C2 26441711 KGSCTIHVGZXCRF-ZJUUUORDSA-N 168.236 2.287 0 40 AEAB CSCc1cccc(O)c1 72209359 VBZSRYFAFIYMNL-UHFFFAOYSA-N 154.234 2.255 0 40 AEAB Cc1cc([C@H]2CCCN2C)ccn1 72219444 PLIJBOMPTVRUQH-LLVKDONJSA-N 176.263 2.157 0 40 AEAB Nc1ccc(Cl)c(Cl)c1N 75567077 PBVBFKPJZFNFNY-UHFFFAOYSA-N 177.034 2.158 0 40 AEAB O=Cc1c(F)ccc2cnccc12 96859276 GDZKUAWHDNPVIP-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB CC(C)C(=O)c1ccncc1F 133522401 UNCIBLUIWRAZJU-UHFFFAOYSA-N 167.183 2.059 0 40 AEAB Cc1cc(C(=O)C2CCC2)ccn1 235837782 AZNKHEGMBUNEBG-UHFFFAOYSA-N 175.231 2.373 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2CCO)cc1 685936317 QFEXYWKVZDHTOE-RYUDHWBXSA-N 176.259 2.481 0 40 AEAB Cc1ccc(C)c(CC2OCCO2)c1 2529068 FQEBFJDSAOCSID-UHFFFAOYSA-N 192.258 2.219 0 40 AEAB C[C@H]1CCC(C)(C)C1=O 2564197 KWJHOYYJYPCTBS-LURJTMIESA-N 126.199 2.012 0 40 AEAB Cc1ccc([S@@](=O)CF)cc1 6487882 RJMVSDQUPISREF-LLVKDONJSA-N 172.224 2.030 0 40 AEAB CCC(=O)N[C@@H]1CCc2ccccc21 12945606 RZBLQFKQMMGHSQ-LLVKDONJSA-N 189.258 2.200 0 40 AEAB CCc1ccc(CCCNC)cc1 19785239 WMBOADWZEBVXLO-UHFFFAOYSA-N 177.291 2.401 0 40 AEAB CC(C)COc1ccc(N)cc1F 20474922 FIVDKGMTJVSMSH-UHFFFAOYSA-N 183.226 2.443 0 40 AEAB C[C@H]1CCc2c(O)cccc2N1 33883426 RWIHAUCDTLMENH-ZETCQYMHSA-N 163.220 2.139 0 40 AEAB Cc1cccc([C@@H]2C[C@@H]2[C@@H](C)N)c1 36056696 CVLBTLKIZRFOFZ-JLLWLGSASA-N 175.275 2.446 0 40 AEAB in-vitro O=C(O)c1cnc(-c2ccco2)s1 36930140 PKXIBGCQUJMWRQ-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro COc1c(C)cn2ccccc12 39081539 CJRWNGIEWYSHCZ-UHFFFAOYSA-N 161.204 2.256 0 40 AEAB CCC(CC)(CC)CO 39263093 CBHXDVOSUKFRBE-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB CC(C)C(=O)c1cncc(F)c1 49576069 VYZKSWRWSVEPPS-UHFFFAOYSA-N 167.183 2.059 0 40 AEAB CNC[C@H]1C[C@H]1c1ccc(F)cc1C 54589092 CHCZDPAMGOUJMJ-BXKDBHETSA-N 193.265 2.457 0 40 AEAB Cc1cccc2c1N(C)C(=O)C2(C)C 57341420 PZLPVTIAERFKSE-UHFFFAOYSA-N 189.258 2.249 0 40 AEAB O=C(O)Cc1ccsc1Cl 62714256 SMQRDDFVUOXNKL-UHFFFAOYSA-N 176.624 2.029 0 40 AEAB CCc1ccc([C@H]2CCCN2)o1 68575326 IGFAXYMDKQJCBB-SECBINFHSA-N 165.236 2.267 0 40 AEAB in-vitro O=C(O)c1cnoc1-c1ccsc1 127224174 GWHPOTOKFUHQLJ-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB O[C@H]1C[C@H](C(F)F)Cc2occc21 217645819 LWPSSSIMXFYBOL-FSPLSTOPSA-N 188.173 2.141 0 40 AEAB COC(=O)CCCCCn1cccc1 218952244 ROCQDHCLHLSGBG-UHFFFAOYSA-N 195.262 2.222 0 40 AEAB CC(C)[C@@H]1c2cc[nH]c2CCN1C 223709721 YWZWTIWLTZCZQL-LLVKDONJSA-N 178.279 2.200 0 40 AEAB Cc1cc(C)c(N)c(N2CCCC2)c1 223777115 NEJCQXNINAAEKX-UHFFFAOYSA-N 190.290 2.486 0 40 AEAB Oc1ncc(Cl)c2c1CCCC2 642882596 QJQJOYFJNRSELI-UHFFFAOYSA-N 183.638 2.319 0 40 AEAB C[C@@H]1CN=C(NC2CCCCC2)S1 135009 YTOWYFLOSOHRDY-MRVPVSSYSA-N 198.335 2.400 0 40 AEAB in-vitro COC(=O)C[C@@H](C)c1ccccc1 391862 DSWKGCIHFICHAC-SECBINFHSA-N 178.231 2.353 0 40 AEAB CCCCCC[C@H](CC)C(N)=O 2048679 SZCKSNPRMHFNIV-VIFPVBQESA-N 171.284 2.468 0 40 AEAB CC(=O)Nc1ccc(Cl)s1 2556080 LOKQTLKTJSMXEG-UHFFFAOYSA-N 175.640 2.360 0 40 AEAB CC1=C[C@H](C)[C@H](CO)[C@@H](C)C1 5211729 DMXUBGVVJLVCPB-GUBZILKMSA-N 154.253 2.217 0 40 AEAB CCc1n[nH]c(N)c1-c1cccs1 8701431 RTWOAIQGFKQEFY-UHFFFAOYSA-N 193.275 2.283 0 40 AEAB in-vitro CC(C)(C)C(=O)Nc1ccc(O)cc1 11639034 FSWKNXQMWWGBEJ-UHFFFAOYSA-N 193.246 2.377 0 40 AEAB C[C@@H](O)c1ccc2c(c1)CCC2 12506478 MGRJAGOMYSRJSY-MRVPVSSYSA-N 162.232 2.229 0 40 AEAB in-vitro Cc1cccc([C@H]2C[C@@H]2[C@@H](C)N)c1 20392038 CVLBTLKIZRFOFZ-YUSALJHKSA-N 175.275 2.446 0 40 AEAB Nc1cc(F)ccc1-n1cccc1 21164233 GGKNORHSABZYSG-UHFFFAOYSA-N 176.194 2.199 0 40 AEAB O=C(O)c1cccc(OCC2CC2)c1 36765140 WKMIJKYUMSWZGZ-UHFFFAOYSA-N 192.214 2.174 0 40 AEAB CNC1CCC(C(C)C)CC1 39103328 UARAHYFNYJKOGL-UHFFFAOYSA-N 155.285 2.421 0 40 AEAB in-vitro COC(=O)c1cccc2cc(C)[nH]c12 39188477 WXTXCGBDIOPWCB-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB C[C@H]1SCCN[C@H]1c1ccccc1 68575707 YLKRSWDSQCVVGY-MWLCHTKSSA-N 193.315 2.453 0 40 AEAB in-vitro OCCCc1ccc(F)c(Cl)c1 82530174 NIXFMJBRFSXYCF-UHFFFAOYSA-N 188.629 2.404 0 40 AEAB Cc1nc(Cl)ncc1OC(F)F 96395126 FQMJYNWKZGMCTF-UHFFFAOYSA-N 194.568 2.040 0 40 AEAB COc1ccc2c(c1F)C(=O)CCC2 104683970 MUARQTRVAGGXMT-UHFFFAOYSA-N 194.205 2.353 0 40 AEAB Cc1ccccc1-c1oncc1CO 258395132 BKYLTOBWLJOTNH-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB O[C@H]1CC[C@H]1Nc1ccccc1Cl 575456148 HDRVGTCOQFBUQR-ZJUUUORDSA-N 197.665 2.275 0 40 AEAB c1cc(C2CC2)cc(C2CNC2)c1 953069957 FEXKHRBLBDACME-UHFFFAOYSA-N 173.259 2.251 0 40 AEAB CN1CCCC[C@H]1c1cccnc1 517556 WHAIHNKQZOMXJJ-NSHDSACASA-N 176.263 2.238 0 40 AEAB biogenic,in-vitro O=C(Nc1ccccc1F)NC1CC1 4104967 VBKMITTYUPUVHV-UHFFFAOYSA-N 194.209 2.110 0 40 AEAB CCC(=O)NCCC1=CCCCC1 4602070 LCZDSYHELOLIEQ-UHFFFAOYSA-N 181.279 2.403 0 40 AEAB CC/C=C(\C)[C@@H](O)CC 5225412 CVBRKUMLJLIZGY-CZEYKFRCSA-N 128.215 2.114 0 40 AEAB COc1ccc(C2(N)CCCC2)cc1 11833620 AXOUBGWNQDCRAW-UHFFFAOYSA-N 191.274 2.423 0 40 AEAB in-vitro C[C@H]1CCc2ccccc2[C@@H]1N 34277065 UOTBRMOSRTZZGB-GZMMTYOYSA-N 161.248 2.269 0 40 AEAB in-vitro CSc1c(F)cccc1C(=O)O 54206242 FFXUQUSINFRJDD-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB Nc1ncccc1NC1CCCC1 72482056 IILMFGIHAQLZSE-UHFFFAOYSA-N 177.251 2.018 0 40 AEAB Oc1ccc2nc(Cl)oc2c1 96330774 NZGRROWOINZXLV-UHFFFAOYSA-N 169.567 2.187 0 40 AEAB CC(C)OC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 100940172 BNXQSAVKKDIKRX-LPEHRKFASA-N 180.247 2.150 0 40 AEAB O[C@@H]1CC[C@H]1Oc1ccc(Cl)cc1 196320268 YFDHAAHHJNZJNI-NXEZZACHSA-N 198.649 2.242 0 40 AEAB Clc1ncc(Cn2ccnc2)s1 1402622 DUVLPCLPBKNVBL-UHFFFAOYSA-N 199.666 2.041 0 40 AEAB C[C@H](N)[C@H](C)Cc1ccccc1 1634316 JQHIKBYBXHTBMP-ZJUUUORDSA-N 163.264 2.212 0 40 AEAB in-vitro CCc1ccccc1N(C)C 1666788 SGLADJJYQDGSEJ-UHFFFAOYSA-N 149.237 2.315 0 40 AEAB CCCCC[C@H](C)NC(=O)CC 2748048 CBSVEYOXUCFAOR-VIFPVBQESA-N 171.284 2.481 0 40 AEAB Cc1ccc2c(c1)OC(=O)C[C@H]2C 4990680 CDFIHXOHLWMULT-MRVPVSSYSA-N 176.215 2.408 0 40 AEAB C[C@@H](CCN)c1cccs1 11629486 AULYMCXFCIIRAW-ZETCQYMHSA-N 155.266 2.200 0 40 AEAB CCc1ccc(NCCC(=O)O)cc1 20133711 JWCHSITTXXCDJV-UHFFFAOYSA-N 193.246 2.136 0 40 AEAB Cc1ccccc1[C@H]1C[C@@H]1C(=O)O 20392094 JLTWVSDENGCCEJ-ZJUUUORDSA-N 176.215 2.183 0 40 AEAB COCCN1CCC[C@H]2CCCC[C@@H]21 40013617 UMRSOSLEDUQYAD-NEPJUHHUSA-N 197.322 2.287 0 40 AEAB COC(=O)c1cc(C)c(OC)cc1C 44199623 LJNZNDJUSNRIQF-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB in-vitro CCc1ccccc1[C@H]1C[C@H]1CN 54587260 UYJGDQISOUWTRU-JQWIXIFHSA-N 175.275 2.311 0 40 AEAB CNc1ccc2cnccc2c1 82792216 XYVPLOUZLJEMQS-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB C[C@H]1CC(=O)[C@@H]2C[C@@H]1C2(C)C 101142555 QKGNSWNKNMFYRE-FXQIFTODSA-N 152.237 2.258 0 40 AEAB Nc1cc(-c2ccc3occc3c2)[nH]n1 258146434 OKPQUUSOSRXALF-UHFFFAOYSA-N 199.213 2.405 0 40 AEAB NC[C@H]1CC12CCC(F)(F)CC2 575521066 XBKBMTHYDYEHOM-SSDOTTSWSA-N 175.222 2.161 0 40 AEAB Cc1ccc(-c2csnn2)o1 1775996028 RNYUVZNMGFXCGD-UHFFFAOYSA-N 166.205 2.107 0 40 AEAB S=C(c1ccccc1)N1CCCC1 384089 RTZUSCLEISSKNQ-UHFFFAOYSA-N 191.299 2.458 0 40 AEAB O[C@H](Cn1cccc1)c1ccccc1 1301184 VKUWAHLHOKWNPW-GFCCVEGCSA-N 187.242 2.222 0 40 AEAB CCCCCC(=O)O[C@@H](C)COC 5523805 IEEFLNNHOLXHDU-VIFPVBQESA-N 188.267 2.145 0 40 AEAB Cc1ccc2c(c1)C(=O)[C@H](C)C2 27650544 MFCLOAFNUWAGGB-MRVPVSSYSA-N 160.216 2.370 0 40 AEAB in-vitro COCc1cc(N)ccc1Cl 36964820 AKNSTVMTJIIGEX-UHFFFAOYSA-N 171.627 2.069 0 40 AEAB Cc1cccc(N[C@H]2CCC[C@@H]2O)c1 37689595 ZGYJEGZMIRVXIR-RYUDHWBXSA-N 191.274 2.320 0 40 AEAB CNC[C@@H]1C[C@@]1(C)c1ccccc1 54589877 UNCNDSKWLLHCIY-RYUDHWBXSA-N 175.275 2.184 0 40 AEAB OCCCc1ccc(F)c(F)c1F 70651361 QRWOSXAVHYZSTQ-UHFFFAOYSA-N 190.164 2.029 0 40 AEAB CC(C)C[C@H]1CC[C@H](N)C1 77260336 VVUYXYQEODWUGF-BDAKNGLRSA-N 141.258 2.160 0 40 AEAB Fc1cccc2oc(S)nc12 79065387 CSVJHSAMTMYAIQ-UHFFFAOYSA-N 169.180 2.256 0 40 AEAB NCCc1ccc2sccc2c1 89195339 ZKYPOEJMGRTQRA-UHFFFAOYSA-N 177.272 2.403 0 40 AEAB CC12C[C@H]3C[C@H](C1)CC(O)(C3)C2 100309258 PJBDPRVLKHVTCY-NKVNRFPTSA-N 166.264 2.338 0 40 AEAB NC[C@H]1C[C@@H]2CCCC[C@@H]2C1 242574897 NILWKHSRRBPDAN-OWUUHHOZSA-N 153.269 2.162 0 40 AEAB CC(C)(C)C(=O)CCCCC(=O)O 2378786 ZHJHGTLWVOXQFF-UHFFFAOYSA-N 186.251 2.247 0 40 AEAB O=C(O)[C@H]1SCCc2ccccc21 2385366 DFJHJOVHYMRRGW-VIFPVBQESA-N 194.255 2.102 0 40 AEAB in-vitro CC1(C)CCCC(C)(C)S1=O 3163037 CXZNBDLDLSVETA-UHFFFAOYSA-N 174.309 2.476 0 40 AEAB CC[C@H](CC(=O)O)C(C)C 15205233 JOTRMYCCALXLNJ-SSDOTTSWSA-N 144.214 2.143 0 40 AEAB in-vitro CCc1nc(Cl)nc(Cl)c1F 26891925 VOLSXIRVBOETBC-UHFFFAOYSA-N 195.024 2.485 0 40 AEAB CNCCSCc1ccc(C)cc1 36720688 NFDKKTNBCFJQSZ-UHFFFAOYSA-N 195.331 2.448 0 40 AEAB C[C@](O)(c1cccc(F)c1)C1CC1 37462817 YFBVEJDMOYAXPQ-LLVKDONJSA-N 180.222 2.443 0 40 AEAB COc1cccc2c1[C@@H](N)CCC2 39089996 XLTXOTBJARCSGR-VIFPVBQESA-N 177.247 2.031 0 40 AEAB CCCC[C@@H]1CCC[C@H]1N 42397751 SKBPHDIPQLGWNR-RKDXNWHRSA-N 141.258 2.304 0 40 AEAB in-vitro Fc1cc(F)cc([C@@H]2CCNC2)c1 44135395 NSNPKCDGEORKKV-SSDOTTSWSA-N 183.201 2.042 0 40 AEAB CCO[C@H]1CC(=O)C12CCCCC2 71372447 PZBLIJIHGZFOLT-JTQLQIEISA-N 182.263 2.315 0 40 AEAB in-vitro CCN(CC)C(=O)OCC(F)(F)F 82367592 BXNLMPJGXPPXST-UHFFFAOYSA-N 199.172 2.027 0 40 AEAB NC1(c2nc3ccccc3s2)CC1 82886259 OSHHOLUJMFPEIY-UHFFFAOYSA-N 190.271 2.244 0 40 AEAB Cc1cc(C)cc(-c2cncc(N)n2)c1 84026231 GTCVXCXFLYEQRJ-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB [C-]#[N+]c1cc(OC)ccc1OC 95698181 BSHOFTRXQXFKNG-UHFFFAOYSA-N 163.176 2.255 0 40 AEAB C[C@H]1[C@@H](O)C[C@H]2C[C@H]1C2(C)C 100031202 REPVLJRCJUVQFA-BGZDPUMWSA-N 154.253 2.049 0 40 AEAB C[C@@H](NN)c1cc2ccccc2s1 104557737 LDUUUWRRLSUXRZ-SSDOTTSWSA-N 192.287 2.426 0 40 AEAB Cc1cccc2c1SCC(=O)N2 107127004 DJUGCLPODMCLDI-UHFFFAOYSA-N 179.244 2.039 0 40 AEAB Cc1ccc(-c2ccc(C(=O)O)[nH]2)o1 108268294 UOYKBMWIMCAKHD-UHFFFAOYSA-N 191.186 2.281 0 40 AEAB CC(C)C[C@@H](C)C(C)(C)N 142809224 LCIQFHLVAFIWMM-MRVPVSSYSA-N 143.274 2.406 0 40 AEAB CCOC(=O)CCC1CC(C)C1 146185259 HRVIQSDOOHBMFF-UHFFFAOYSA-N 170.252 2.376 0 40 AEAB CCOC(=O)[C@H]1CC2CCC1CC2 1720722 NSSSSLKQIAIXNW-RTBKNWGFSA-N 182.263 2.376 0 40 AEAB CCOC(OCC)c1ccoc1 2244216 MTZMXGCDOYBCPN-UHFFFAOYSA-N 170.208 2.351 0 40 AEAB Clc1ccc(N[C@H]2CCNC2)cc1 4312768 PSFRLEXMICVMCG-JTQLQIEISA-N 196.681 2.114 0 40 AEAB CC(C)Nc1cccc(O)c1 5138367 VDJZDFBTZXYTNX-UHFFFAOYSA-N 151.209 2.213 0 40 AEAB in-vitro CN[C@@H](C)CCc1ccccc1 6020674 PUAUJIPHHQUZGF-JTQLQIEISA-N 163.264 2.227 0 40 AEAB CCc1ccccc1O[C@@H](C)C(=O)O 11952385 TTYJFBIZDVMEGK-QMMMGPOBSA-N 194.230 2.101 0 40 AEAB in-vitro Cc1cc(Cl)ccc1C(N)=S 32138422 CGSMWCIPWDONQU-UHFFFAOYSA-N 185.679 2.283 0 40 AEAB C[C@@H]1CCc2ccccc2[C@@H]1O 32143228 UMUJQRABWPODKX-LDYMZIIASA-N 162.232 2.302 0 40 AEAB c1ccc(Oc2cccnn2)cc1 32211056 FTXJUKILOHPHHB-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB COc1ccc2cc(C=O)cnc2c1 34427602 WBGGEFMEZDJKID-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB COc1ccccc1[C@H]1C[C@H]1[C@H](C)O 34702392 QZIMTWPCOQXIKJ-INTQDDNPSA-N 192.258 2.180 0 40 AEAB c1cncc(OC2CCCC2)c1 39089490 AEURMOGNMPKNFQ-UHFFFAOYSA-N 163.220 2.403 0 40 AEAB FC(F)(F)c1cccc2nccn12 39325694 BUPPVYBGHPQGKZ-UHFFFAOYSA-N 186.136 2.353 0 40 AEAB O=C(O)c1nc2cccc(F)c2s1 45235956 UFJHEWFHXPBNRI-UHFFFAOYSA-N 197.190 2.134 0 40 AEAB CNCc1ccc(F)c(Cl)c1 53156939 NNVXSSJIYYSLSI-UHFFFAOYSA-N 173.618 2.199 0 40 AEAB in-vitro CCC(=O)N[C@@H](C)CCc1ccco1 58280854 NJLUEOSEXYCNBU-VIFPVBQESA-N 195.262 2.127 0 40 AEAB CC(C)(C)Sc1cccnn1 72220875 CRGKDGZYOJMFIM-UHFFFAOYSA-N 168.265 2.367 0 40 AEAB CC[C@@H](N)c1ccc(SC)nc1 72225092 GVXUXFIHVAPLPH-MRVPVSSYSA-N 182.292 2.213 0 40 AEAB NCC1C[C@@H]2CCCC[C@H]2C1 82407209 NILWKHSRRBPDAN-UWVGGRQHSA-N 153.269 2.162 0 40 AEAB COC(=CCc1ccccc1)OC 95611860 FZOJYLUSZNGFGG-UHFFFAOYSA-N 178.231 2.363 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@@H](CC)N1 223713439 JVSKIOUDWHSWBS-WCBMZHEXSA-N 178.279 2.390 0 40 AEAB O=C1COc2ccc(C3CC3)cc21 1857793660 WQLJWUFPYWNVPZ-UHFFFAOYSA-N 174.199 2.139 0 40 AEAB O=C(NCc1cccs1)C1CCC1 376645 ZIZXXOPIXDMFTM-UHFFFAOYSA-N 195.287 2.164 0 40 AEAB Cc1cn2ccc(Cl)cc2n1 20358112 BAJGSKUHHVZENM-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB N[C@H]1CCC[C@H]1Cc1ccccc1 22129951 HZWLOFAMCMRCCI-RYUDHWBXSA-N 175.275 2.357 0 40 AEAB in-vitro Cc1cc(CCC(=O)O)cc(C)c1F 38530055 QTKWKNDSBHCYCF-UHFFFAOYSA-N 196.221 2.460 0 40 AEAB CCc1nc(Br)cs1 44118809 UGOTVBQVKYAZSV-UHFFFAOYSA-N 192.081 2.468 0 40 AEAB O=c1occ2c3c(cccc13)CCC2 44563646 HSGWXYJMKXOHSD-UHFFFAOYSA-N 186.210 2.282 0 40 AEAB CCc1cc(N)c2ccccc2n1 50868598 HGZUBAHTVWPZJX-UHFFFAOYSA-N 172.231 2.379 0 40 AEAB C[C@@]1(c2cccs2)C[C@@H]1CO 70453203 AHNKKXRVSXWORG-VXNVDRBHSA-N 168.261 2.018 0 40 AEAB Cc1cccc2ccn(CC(=O)O)c12 70453501 AZZTVIDXZOJYHC-UHFFFAOYSA-N 189.214 2.034 0 40 AEAB C=Cc1ccc(NC)nc1C 72224110 PCGKSOROJVLTNC-UHFFFAOYSA-N 148.209 2.075 0 40 AEAB Cc1c(Cl)cccc1CCO 75856860 SQWKENKWIDKGRS-UHFFFAOYSA-N 170.639 2.183 0 40 AEAB O[C@@H](c1ncc[nH]1)C1CCCCC1 83824386 VOPMKFZJCMHEAD-SECBINFHSA-N 180.251 2.023 0 40 AEAB CC(C)N1CCCNc2cccnc21 87261282 RBNLURDDBHYVOW-UHFFFAOYSA-N 191.278 2.112 0 40 AEAB [C-]#[N+]c1cc(OC)c(OC)c(OC)c1 95686704 QKDULKOCRGSYRW-UHFFFAOYSA-N 193.202 2.263 0 40 AEAB OCc1ccc(-c2ccccc2)cn1 96105095 LOPRSPHHBIRJOJ-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB Sc1nnc(CCC2CCCC2)[nH]1 100564220 OMLBZEUZJCUBLC-UHFFFAOYSA-N 197.307 2.216 0 40 AEAB CN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 106220972 NWCJTLQAJMQXJP-AATLWQCWSA-N 153.269 2.031 0 40 AEAB CCCCC[C@H](C)N1CCNC[C@H]1C 238808738 VXCGWSZMVQMRRH-NWDGAFQWSA-N 198.354 2.249 0 40 AEAB c1ccc(OCC2CCC2)nc1 306758040 NZQICFNTOSLXBV-UHFFFAOYSA-N 163.220 2.261 0 40 AEAB COc1cc(F)ccc1C(=O)C1CC1 306951312 DHNDNAFGCOCPEK-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB Cc1ccc(C)c(O[C@@H]2CC[C@H]2O)c1 704030753 PPLHHFUDQXBXCR-GHMZBOCLSA-N 192.258 2.206 0 40 AEAB CC[C@H](C)NC(=O)/C=C/c1ccco1 574606 JUZWCGDQUGRYFA-UCUJLANTSA-N 193.246 2.208 0 40 AEAB c1ccc(C2=NCCC2)cc1 1444858 PQZAWZGYOZRUFT-UHFFFAOYSA-N 145.205 2.270 0 40 AEAB in-vitro C[C@H]1[C@@H](O)CC[C@@H]1C(C)(C)C 4765095 IFZDUWHLKKRFFZ-VGMNWLOBSA-N 156.269 2.440 0 40 AEAB Nc1ccc(C(=O)O)c2ccccc12 5939893 GTCAZWRERBLCFJ-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB C[C@@H]1CC(C)(C)CCC1=O 6030688 JEANOXXXGPLTOI-SSDOTTSWSA-N 140.226 2.402 0 40 AEAB in-vitro Clc1ccc(-c2ccncc2)nn1 26420573 ZFKNPROCZUOLMY-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB CCCC[C@H](CC)CNC 34938229 AVJRDBHYLUZPBA-VIFPVBQESA-N 143.274 2.422 0 40 AEAB CCCOc1cccc(O)c1C(C)=O 38878828 WPDKEEGSHVJQMW-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB COC(=O)Nc1cc(C(C)(C)C)on1 39594198 ZGUYPJJFHYFLBV-UHFFFAOYSA-N 198.222 2.150 0 40 AEAB Cc1cc(CN2CCC[C@H](C)C2)no1 39985793 FKIOCZKGKVNSNW-VIFPVBQESA-N 194.278 2.215 0 40 AEAB CC[C@@H](C)C[C@@H]1CCCNC1 42784211 RXLJWPBJOMNYEM-ZJUUUORDSA-N 155.285 2.422 0 40 AEAB Cc1cc(C(C)(C)C(=O)O)ccc1F 52233504 RILHNSGERUADSQ-UHFFFAOYSA-N 196.221 2.496 0 40 AEAB CC1(C)CCCC[C@H]1C(=O)O 59381199 JMJZUGIZIHRTFB-ZETCQYMHSA-N 156.225 2.287 0 40 AEAB in-vitro O=C(O)c1c(F)cnc2ccccc12 71256360 URNNQQQRGXUMBY-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB Cc1nccc2occc12 72231190 ZIHJQYMJUCTUHF-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB COC(=O)c1cccc(CC2CC2)c1 79006953 NCGTXWPDSCYMLZ-UHFFFAOYSA-N 190.242 2.426 0 40 AEAB CC(C)[C@@H]1C[C@H](N)c2ccccc2O1 82389499 QQKDXQOPZWWMNG-JQWIXIFHSA-N 191.274 2.494 0 40 AEAB Cc1cc(C=O)c2ncccc2c1 82769137 OPOLTZAJWPYHOA-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB FC(F)(F)[C@H]1CCCCO1 140539238 RCDPRHPVWJZQEX-RXMQYKEDSA-N 154.131 2.118 0 40 AEAB O=C(O)c1ccncc1-c1ccccc1 2599077 SCKFWWNHOUWPSF-UHFFFAOYSA-N 199.209 2.447 0 40 AEAB in-vitro O[C@@]1(c2ccccc2)Cc2ccccc21 3847718 DDYFRAVEPRLDBS-CQSZACIVSA-N 196.249 2.479 0 40 AEAB C[C@@H]1C[C@@H]1C(=O)NCC1CCCCC1 12972294 FLLVCMFAGYUFJG-KOLCDFICSA-N 195.306 2.339 0 40 AEAB O=C1CCC12CCCCC2 32225726 VSVWEBBNJPKUNO-UHFFFAOYSA-N 138.210 2.300 0 40 AEAB CCC(=O)c1cccc(N(C)C)c1 38609707 NOANEDGYLQSWGY-UHFFFAOYSA-N 177.247 2.345 0 40 AEAB Cc1cccc(CCCCO)c1 70770063 OMRQBNBGJCGNCL-UHFFFAOYSA-N 164.248 2.310 0 40 AEAB COc1cccc([Si](C)(C)C)c1F 196227561 SJTJPNGSRSPOOA-UHFFFAOYSA-N 198.313 2.380 0 40 AEAB CC(=O)N[C@H](C)CCc1ccccc1 163997 KQSKZCWLCIETEF-SNVBAGLBSA-N 191.274 2.144 0 40 AEAB C/C=C/C=C/COC(=O)CC 1734221 ZVBREIRNEOXCKQ-TWTPFVCWSA-N 154.209 2.072 0 40 AEAB endogenous,in-man c1csc(C2=NCCC2)c1 2577510 LOVPHNWWHPFNOB-UHFFFAOYSA-N 151.234 2.331 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)c1ccoc1C 6116747 AVVFGZWOUUYPNU-SSDOTTSWSA-N 181.235 2.116 0 40 AEAB N[C@@H]1CCCC[C@@H]1C(F)(F)F 12505613 KHKJUJGNSSJMED-NTSWFWBYSA-N 167.174 2.066 0 40 AEAB in-vitro OC[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 31334351 HSPRVWPULGKMRC-HWUMTFDVSA-N 166.264 2.051 0 40 AEAB C=Cc1ccc([C@@H](C)N)cc1 32169015 LNQOHNKBFDWGEQ-MRVPVSSYSA-N 147.221 2.349 0 40 AEAB CCCCCNc1cnn(C)c1 35737495 YEFWFUZHLAZKDC-UHFFFAOYSA-N 167.256 2.022 0 40 AEAB C=CC(=O)N1CC[C@H]2CCCC[C@H]2C1 36334925 CHSMIYCMKWULLX-MNOVXSKESA-N 193.290 2.211 0 40 AEAB N#CNc1ccccc1Cl 37624967 PWZKESLISFPGHR-UHFFFAOYSA-N 152.584 2.233 0 40 AEAB in-vitro Cc1ccccc1N[C@@H]1CCC[C@@H]1O 37689973 YPPKVEUMNCXZCR-NEPJUHHUSA-N 191.274 2.320 0 40 AEAB CCC(CC)N[C@@H](CO)CC(C)C 40773817 YOVKECZSFKJZST-LLVKDONJSA-N 187.327 2.172 0 40 AEAB C[C@@H](CC(=O)O)Cc1cccc(F)c1 71790896 FYEXALRDBDWCEW-MRVPVSSYSA-N 196.221 2.479 0 40 AEAB in-vitro CC[C@@H](N)c1ccc(NC2CC2)nc1 72225705 XFUSVOXSZWLDBT-SNVBAGLBSA-N 191.278 2.066 0 40 AEAB Cc1ccc2sc(CO)nc2c1 75844624 GNRRZNYKSUFWTH-UHFFFAOYSA-N 179.244 2.097 0 40 AEAB Cc1cccc2c1CCC[C@@H]2N 79048044 LSTDMOINTSAUJQ-NSHDSACASA-N 161.248 2.331 0 40 AEAB BrC1=CCC=C1 88466237 MENOKTVICXNRDJ-UHFFFAOYSA-N 144.999 2.225 0 40 AEAB O=C1c2ccccc2C2CC1C2 168258463 BCCLBJBYPPTQAS-UHFFFAOYSA-N 158.200 2.377 0 40 AEAB Cc1ccnc(NC(=O)OC(C)C)c1 1676481 NFGYLQNNZUWXNX-UHFFFAOYSA-N 194.234 2.347 0 40 AEAB CC/C(=C/c1ccco1)C(=O)O 2022018 LDXXMHPOEMZKRJ-SREVYHEPSA-N 166.176 2.158 0 40 AEAB C/C=C/C(F)(F)F 2572172 ICTYZHTZZOUENE-NSCUHMNNSA-N 110.078 2.125 0 40 AEAB C[C@H]1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C 4528683 REPVLJRCJUVQFA-HXFLIBJXSA-N 154.253 2.049 0 40 AEAB CNC[C@@H]1[C@@H](C)CC(C)=C[C@H]1C 4614098 PWAQHLVFMIZZFN-VWYCJHECSA-N 167.296 2.444 0 40 AEAB C[C@@]1(C2CC2)C[C@]12C[C@@]2(C)C(=O)O 4765231 IPEYBUVMPMYREQ-DCAQKATOSA-N 180.247 2.287 0 40 AEAB Cc1cc(C(=O)O)sc1Cl 5744287 DFFITKIQYSTVPF-UHFFFAOYSA-N 176.624 2.408 0 40 AEAB C[C@H]1CC[C@@H](C)C(=O)[C@@H]1C 6037701 BUKYTXOAQJIBTL-XLPZGREQSA-N 140.226 2.258 0 40 AEAB Clc1ccc(O[C@@H]2CCNC2)cc1 14632219 GTDFBKVKKRBGIF-SNVBAGLBSA-N 197.665 2.081 0 40 AEAB in-vitro Cc1ccc(CC(=S)N(C)C)cc1 20367018 XQQRWLWYSHDRJS-UHFFFAOYSA-N 193.315 2.427 0 40 AEAB Clc1ccc2c(c1)OCC2 34561123 FVTNBEQDTWECHJ-UHFFFAOYSA-N 154.596 2.275 0 40 AEAB CC(C)Nc1ccc(N)cc1F 34957398 BGRWUSIAFANPSE-UHFFFAOYSA-N 168.215 2.228 0 40 AEAB CNc1ccccc1C(=O)OC(C)C 35154885 OBKVPPPSOAFJDS-UHFFFAOYSA-N 193.246 2.294 0 40 AEAB in-vitro C=CC(=O)NC1CCCCCC1 36334349 AEBVXYXNDNJUFR-UHFFFAOYSA-N 167.252 2.011 0 40 AEAB N[C@H]1C[C@H]1c1ccc(OC(F)F)cc1 37381565 SMNZDNYMLPJBCK-IUCAKERBSA-N 199.200 2.103 0 40 AEAB OC[C@@H]1C[C@@H]1c1ccccc1Cl 62720317 RZJAJOIACSLQFY-CBAPKCEASA-N 182.650 2.436 0 40 AEAB Cc1ccccc1CC1(CN)CC1 71496915 YTJWVAJVCVNWBW-UHFFFAOYSA-N 175.275 2.276 0 40 AEAB CC[C@H](O)c1ccc(SC)nc1 72225085 NIDNPMMEJFEYIE-QMMMGPOBSA-N 183.276 2.247 0 40 AEAB Cc1cccc([C@H](N)C(C)C)n1 74340026 MIFDVGNMGSYTRA-SNVBAGLBSA-N 164.252 2.046 0 40 AEAB CC[C@@H](N)COCc1ccccc1C 74496293 UBZWBKUEAHKGDY-GFCCVEGCSA-N 193.290 2.249 0 40 AEAB Cc1cc(N[C@H]2CC=CCC2)ncn1 80120848 OEGCYRLMSYRGJO-JTQLQIEISA-N 189.262 2.306 0 40 AEAB Cc1cc(N)c2ccc(C)nc2c1 85385982 DJCMWHWEHPRBCU-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB C[C@H]1C[C@@H]1c1ccc(N)cc1 96515641 GQDWTBBLNGSBTN-XVKPBYJWSA-N 147.221 2.392 0 40 AEAB O=C1C[C@@H](C(F)F)Cc2occc21 217645616 KSQRHLSWJXFNTF-RXMQYKEDSA-N 186.157 2.290 0 40 AEAB Cc1nnc(OCC2CCCC2)s1 585652398 MOFHYMUWACJBBJ-UHFFFAOYSA-N 198.291 2.416 0 40 AEAB CC(C)C1(c2ccccc2)CNC1 2029454 JWJFFUAMBFMULY-UHFFFAOYSA-N 175.275 2.184 0 40 AEAB CC(C)[C@H]1CC[C@H](C)C[C@H]1N 4300890 RBMUAGDCCJDQLE-IVZWLZJFSA-N 155.285 2.406 0 40 AEAB COC(=O)c1sccc1[N+]#N 5719943 SQNNUEWLMRDXHI-UHFFFAOYSA-N 169.185 2.019 0 40 AEAB Cc1ccc(O[C@H]2CCNC2)cc1C 14632202 XIZPWTBSTQBDRF-LBPRGKRZSA-N 191.274 2.044 0 40 AEAB CC(=O)c1ccc2c(c1)nc(C)n2C 31893525 FQELCUQXPNYOQS-UHFFFAOYSA-N 188.230 2.084 0 40 AEAB in-vitro N[C@@H]1C[C@@H]1c1c(F)cccc1Cl 32007869 OVXAANIGKVZHMA-YLWLKBPMSA-N 185.629 2.294 0 40 AEAB CCOC(OCC)c1ccccn1 32134595 XLUOFXTXCUVLFJ-UHFFFAOYSA-N 181.235 2.153 0 40 AEAB CCOC(=N)Cc1cccc(OC)c1 34414704 KVUQDLWIBYECRM-UHFFFAOYSA-N 193.246 2.251 0 40 AEAB C[C@H](CO)Sc1ccccc1 34588236 FINCDYVJHKIEBD-MRVPVSSYSA-N 168.261 2.160 0 40 AEAB Cc1ccc2c(O)cccc2n1 38363000 SCDOECQNQZPWAJ-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB c1ccc(-c2n[nH]c(C3CC3)n2)cc1 41671128 DVHVKABQAHUDJA-UHFFFAOYSA-N 185.230 2.349 0 40 AEAB Cc1ccc2ncccc2c1C(=O)O 58836655 NQOBYBHUXNGHJL-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB OCc1nnc(C2CCCCC2)s1 72206851 AYGLJMOOUFCNSZ-UHFFFAOYSA-N 198.291 2.078 0 40 AEAB CC[C@@H](N)c1cnc(S)c(C)c1 72222748 OSUOBJVSOGMEJV-MRVPVSSYSA-N 182.292 2.089 0 40 AEAB CC[C@@H](O)c1cnc(Cl)cc1C 72225886 SOZHPLNSDFSGLQ-MRVPVSSYSA-N 185.654 2.487 0 40 AEAB Cc1ccc2sc(C=O)nc2c1 74307162 UFTPERVCLGXNNM-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB Cc1cc2cccc(N)c2cn1 95630915 RXCINQIXGSTFHC-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB O=Cc1cc2ncc(Cl)cc2[nH]1 95698479 MWAOKSZGGBMNKN-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB O=C1CCCCN1c1ccccc1 2524434 NKOGCJIYHZVBDR-UHFFFAOYSA-N 175.231 2.204 0 40 AEAB Fc1c[nH]c2ccccc12 2529146 VMITYLJHUKSVIC-UHFFFAOYSA-N 135.141 2.307 0 40 AEAB S=c1sc2c(s1)OCCO2 2572921 BPUFOIWSJHRPCW-UHFFFAOYSA-N 192.286 2.310 0 40 AEAB CNC(=S)Nc1ccc(F)c(C)c1 4104951 ZEYHKAAMPZKCLY-UHFFFAOYSA-N 198.266 2.050 0 40 AEAB CCc1ccc(C(C)(C)N)cc1 19673383 XTKSRELQIARJHS-UHFFFAOYSA-N 163.264 2.443 0 40 AEAB in-vitro CCCN1CCC(NCC(C)C)CC1 19882952 RMXXCTWMNAPWQI-UHFFFAOYSA-N 198.354 2.106 0 40 AEAB CCCCn1c(C)ccc1C=O 22122298 SNPOHZBYEICLMC-UHFFFAOYSA-N 165.236 2.409 0 40 AEAB Nc1c(Cl)cc(CO)cc1Cl 34170431 QWUSDUYJDKJFKK-UHFFFAOYSA-N 192.045 2.068 0 40 AEAB CCOc1c(F)ccc(C=O)c1F 38529938 NFYXVPXZOVRYTK-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB Oc1ccccc1-c1cccnc1 39238783 JBXIAFBIDZKQDU-UHFFFAOYSA-N 171.199 2.454 0 40 AEAB Cc1c(F)cccc1/C=C/CN 70452863 YMKJIRXAEVFHQR-HWKANZROSA-N 165.211 2.106 0 40 AEAB COC(=O)/C=C(\C)Nc1ccccc1 100435047 LAPKGJRJPQKJKI-CMDGGOBGSA-N 191.230 2.175 0 40 AEAB O[C@@H]1CCC2=C(C1)[C@H]1CC[C@H]2C1 100520379 PMTGNAJHZAMDIW-XHNCKOQMSA-N 164.248 2.258 0 40 AEAB C=Cc1cccc(COC[C@H]2CO2)c1 101488520 OCKQMFDZQUFKRD-LBPRGKRZSA-N 190.242 2.245 0 40 AEAB CC(=O)S[C@@H]1C[C@H]2CC[C@H]1C2 105131002 AKEZPHRQPYDGQV-XHNCKOQMSA-N 170.277 2.455 0 40 AEAB CC[C@@H]1[C@@H](C)[C@H]1C(=O)NC(C)(C)C 107171780 JEACVTHLHUIHCL-IWSPIJDZSA-N 183.295 2.193 0 40 AEAB O=Cc1cc(F)c(O)c(Cl)c1F 199770033 MLLBTRNXBDIQFE-UHFFFAOYSA-N 192.548 2.136 0 40 AEAB C[C@H]1CCCC[C@H]1NC(=O)[C@H]1C[C@H]1C 225584043 URSHPEXHKVYLIY-ZRUFSTJUSA-N 195.306 2.337 0 40 AEAB CCNCc1ccc(CC)n1CC 226019626 BDHDGYJHEBGKLL-UHFFFAOYSA-N 180.295 2.180 0 40 AEAB Cc1ccc2c(C(=O)O)cccc2n1 1559162 VKJCKNYCWUGWEW-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB C=CC(=O)Nc1ccc(C)cc1 1638416 CNXASKVINSMOTB-UHFFFAOYSA-N 161.204 2.120 0 40 AEAB CC(C)=C[C@H]1[C@H](COC=O)C1(C)C 1664949 SJTAVRQTPWCUBG-UWVGGRQHSA-N 182.263 2.398 0 40 AEAB Clc1nccn1[C@@H]1CCCCO1 38538288 CPSFPHUOZKDFTK-ZETCQYMHSA-N 186.642 2.236 0 40 AEAB C[C@@H](CCO)c1ccc(F)cc1 41168172 FXJLBCDDVIAJOM-QMMMGPOBSA-N 168.211 2.312 0 40 AEAB C[C@@H](CO)Oc1ccccc1Cl 41203658 MUQIRKXQVBGESW-ZETCQYMHSA-N 186.638 2.100 0 40 AEAB CCO[C@@H](CNC)c1ccccc1F 50482183 QDTFNFMUBXKSHY-NSHDSACASA-N 197.253 2.123 0 40 AEAB C=Cc1nc(-c2ccccc2)no1 62151961 WSTDQQDNFXEASU-UHFFFAOYSA-N 172.187 2.380 0 40 AEAB in-vitro C[C@H]1Oc2c(Cl)cccc2NC1=O 62522221 RKTNURQZKNDYPV-RXMQYKEDSA-N 197.621 2.059 0 40 AEAB in-vitro Cc1ccc(COC[C@H](C)N)c(C)c1 82530730 AIHWUPQGSOTAMO-NSHDSACASA-N 193.290 2.167 0 40 AEAB CC[C@H]1Oc2c(C)cccc2C1=O 82759539 XQRVYLSZIAQOPD-SECBINFHSA-N 176.215 2.349 0 40 AEAB C[C@@H]1CCc2cc(C(=O)O)ccc2N1 108268391 YNPDZZVOFSEICX-SSDOTTSWSA-N 191.230 2.131 0 40 AEAB Cc1cc([N+](=O)[O-])c(N)cc1C1CC1 114731361 XTQPZVVLCXBWHX-UHFFFAOYSA-N 192.218 2.363 0 40 AEAB CC(C)[C@@H]1N[C@H](C)Cc2[nH]ccc21 223709290 WQXKMSMPJKPBFU-KCJUWKMLSA-N 178.279 2.246 0 40 AEAB Cc1ccc(C)c2c1C[C@@H]2C(=O)O 238457448 TUQFBPZDUBJXCN-VIFPVBQESA-N 176.215 2.028 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1ccc(F)cc1F 242620221 PYWFRYSSAZWFMH-QUNWWBBNSA-N 197.228 2.416 0 40 AEAB Cc1cc(NC2CC2)nc(C2CC2)n1 306454340 PEWHEAGFRDWQFG-UHFFFAOYSA-N 189.262 2.237 0 40 AEAB CCCCCCn1cnc(C)cc1=O 762203129 ZDNDQKXQVKTPIU-UHFFFAOYSA-N 194.278 2.132 0 40 AEAB CSc1cc(C(C)(C)C)nn1C 159603 WSWBYABCPTXXRZ-UHFFFAOYSA-N 184.308 2.440 0 40 AEAB C[C@@H](O)/C=C/c1ccccc1 2039517 ZIJWGEHOVHJHKB-FCZSHJHJSA-N 148.205 2.081 0 40 AEAB in-vitro c1ccc(NC2CC2)cc1 2525583 AOTWIFLKURJQGE-UHFFFAOYSA-N 133.194 2.261 0 40 AEAB in-vitro CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 4964161 QPPGEPODNBLBTG-UTLUCORTSA-N 150.221 2.178 0 40 AEAB Cc1cccc(CNC(=O)C2CC2)c1 6815780 MVIAEKDTBJUQOE-UHFFFAOYSA-N 189.258 2.021 0 40 AEAB C[C@@H]1OC(Cc2ccccc2)O[C@@H]1C 12402948 VMVFTCHLZRRVDJ-DHHPTOIESA-N 192.258 2.379 0 40 AEAB endogenous,world Cc1ccc(CNCC(C)C)o1 19882964 MHHQESHAKWSIHJ-UHFFFAOYSA-N 167.252 2.334 0 40 AEAB CC(C)C(=O)Nc1ccc(F)c(N)c1 20157383 RZMQTRGCJGYDDQ-UHFFFAOYSA-N 196.225 2.002 0 40 AEAB Cc1cccc([C@H]2C[C@@H]2C(=O)O)c1 20392019 UCXIWZIPSQJEPF-ZJUUUORDSA-N 176.215 2.183 0 40 AEAB in-vitro C[C@@H]1CCC[C@@H](NC(=O)C2CC2)[C@@H]1C 33028612 LUEJDEYBDKXERR-FXPVBKGRSA-N 195.306 2.337 0 40 AEAB Cc1cccc(C2=CCNCC2)c1 33487551 IGFTXVSSZNMDBA-UHFFFAOYSA-N 173.259 2.372 0 40 AEAB in-vitro CCC(=O)Nc1ccc([C@H](C)O)cc1 35646030 SNMCXXSGOGTNIG-QMMMGPOBSA-N 193.246 2.088 0 40 AEAB CCOc1cc(F)ccc1C(C)=O 62747811 SXCHYBKJTBPXQC-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Cc1c(F)cccc1[C@@H]1C[C@H]1C(=O)O 70452843 WFQQUHIWMAQMQI-DTWKUNHWSA-N 194.205 2.322 0 40 AEAB C[C@H](O)c1ccc(NC(C)(C)C)nc1 72225829 ZYKDARRKBFHRFB-QMMMGPOBSA-N 194.278 2.345 0 40 AEAB O=C(O)c1coc2cccc(F)c12 75882418 OCEVQZCGJUDUHH-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB O=C(O)c1conc1C1CCCC1 82396105 NNBFGEVNXANMDE-UHFFFAOYSA-N 181.191 2.030 0 40 AEAB in-vitro CCC(=O)[C@@H]1Cc2ccccc2C1=O 105748149 RFFLRSHFPQVRHR-JTQLQIEISA-N 188.226 2.021 0 40 AEAB COc1cccc([C@@H]2C[C@H]2[C@H](C)N)c1 108019089 XCWKUMHYYMEJEJ-UWJYBYFXSA-N 191.274 2.146 0 40 AEAB COc1ccc([C@@H]2C[C@H]2[C@H](C)O)cc1 108350550 UJVCTYJMLWDKTK-UWJYBYFXSA-N 192.258 2.180 0 40 AEAB CN(C)Cc1ccnc2ccccc12 221936157 AIMIUQWAXJEHGJ-UHFFFAOYSA-N 186.258 2.296 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1ccccc1F 242522233 INGHJOQUPRFQII-HGNGGELXSA-N 180.222 2.310 0 40 AEAB N[C@H]1CC[C@H](Cc2ccncc2)CC1 257202916 ANWTYJDWARYZDF-UMSPYCQHSA-N 190.290 2.142 0 40 AEAB OCC1CCC(OC(F)(F)F)CC1 306594594 JPAAGYKFUZGSPG-UHFFFAOYSA-N 198.184 2.074 0 40 AEAB CCSC(=O)NCc1ccccn1 480152 GOGDXVUNKJHSNX-UHFFFAOYSA-N 196.275 2.044 0 40 AEAB CC/C(=C/CO)c1ccccc1 1648368 WLFAIMXLQONKHL-NTMALXAHSA-N 162.232 2.472 0 40 AEAB COC(CCc1ccccc1)OC 1677785 PQAOFUQAZBGCQK-UHFFFAOYSA-N 180.247 2.238 0 40 AEAB COc1ccccc1C(=O)C1CC1 2514264 XOAIYFSKASLHHH-UHFFFAOYSA-N 176.215 2.288 0 40 AEAB CCO[C@@H]1CC[C@@H](O)[C@H]2CCCC[C@@H]21 4786754 DWEQNXAAGHLGJK-NNYUYHANSA-N 198.306 2.353 0 40 AEAB CCC(=O)Nc1cc(C)cc(C)n1 5393144 NXAMJTRWHCYHRP-UHFFFAOYSA-N 178.235 2.047 0 40 AEAB Cc1nc(NC(=O)C(C)C)sc1C 6254979 MPKKPYZVIKCVDW-UHFFFAOYSA-N 198.291 2.354 0 40 AEAB CCC(=O)N(CC)Cc1ccccc1 11638246 QTSAUOKPUTUVHN-UHFFFAOYSA-N 191.274 2.445 0 40 AEAB CC(=O)c1cccc2ncoc12 12336414 BYSSJALSRCHLPG-UHFFFAOYSA-N 161.160 2.030 0 40 AEAB in-vitro C=CC(=O)N[C@@H](C)c1ccccc1F 36334379 UELFMYCVZLSWME-QMMMGPOBSA-N 193.221 2.189 0 40 AEAB Cn1ccnc1-c1ccccc1F 41199461 HSJOFKZWSQOEMA-UHFFFAOYSA-N 176.194 2.226 0 40 AEAB CCCC[C@H]1CC[C@H](N)C1 70636746 NWCYLFJZMWUTIF-IUCAKERBSA-N 141.258 2.304 0 40 AEAB COCc1c(N)cccc1Cl 75607137 HEZDMBQBNPRLKS-UHFFFAOYSA-N 171.627 2.069 0 40 AEAB in-vitro CCCC[C@@H]1C[C@@H](OCC2CC2)CN1 217866252 RIUMMKKQAUUCDG-VXGBXAGGSA-N 197.322 2.334 0 40 AEAB C[Si]1(C)CCC[C@@H](N)CC1 584905841 KMUQMUZMILGWMZ-MRVPVSSYSA-N 157.333 2.206 0 40 AEAB c1ccc2c(c1)nc1n2CCS1 500746 BGEHUNJNNLFWCN-UHFFFAOYSA-N 176.244 2.142 0 40 AEAB OCc1cccc(SC(F)F)c1 2382199 YFGYPJWQSXQCCF-UHFFFAOYSA-N 190.214 2.494 0 40 AEAB FC1CCCCC1 2571330 GOBGVVAHHOUMDK-UHFFFAOYSA-N 102.152 2.289 0 40 AEAB CNCc1ccc(SC)cc1 3336061 YGDVLXUWGVDHAV-UHFFFAOYSA-N 167.277 2.128 0 40 AEAB in-vitro Oc1ccc(/C=C\c2cnccn2)cc1 4691860 KDLWVYJOFARPRV-RJRFIUFISA-N 198.225 2.353 0 40 AEAB CC(C)(C)[C@@H]1CS1 5354305 KEPSIDHSAFAUSG-YFKPBYRVSA-N 116.229 2.148 0 40 AEAB CC(C)Oc1cccc(CCO)c1 15441078 PGRQGKROEKKUPO-UHFFFAOYSA-N 180.247 2.009 0 40 AEAB CC(C)COc1ccc(F)cc1N 19869205 MKLQNMDZNBGDRA-UHFFFAOYSA-N 183.226 2.443 0 40 AEAB C[C@H]1CNCCc2ccc(F)cc21 28128232 TXVNTTRQUFIPMP-QMMMGPOBSA-N 179.238 2.075 0 40 AEAB O=Cc1cccc(-c2ccco2)n1 35630132 NGPNULCLKRZORF-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB Nc1ccc(F)cc1OCC(F)F 37755387 CWNYIISZCFJWTP-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB in-vitro O=[N+]([O-])OC12CC3CC(CC(C3)C1)C2 39169008 UYWRAEHUZNXWCO-UHFFFAOYSA-N 197.234 2.164 0 40 AEAB CSc1ccccc1C[C@@H](C)N 44461587 VGKAKJXMHGNTFY-MRVPVSSYSA-N 181.304 2.298 0 40 AEAB COc1ccccc1CC(C)(C)CN 49804202 GDTNDQOMUQZXDG-UHFFFAOYSA-N 193.290 2.223 0 40 AEAB in-vitro O=Cc1nc(C(F)(F)F)ccc1F 60257597 ULKUSSWPEAJRIR-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB CN[C@@H]1CCC[C@H]1C(C)(C)C 60716053 JLRGFRIGTQDSHN-RKDXNWHRSA-N 155.285 2.421 0 40 AEAB C[C@@H](CN)Cc1c(F)cccc1F 82763143 QNNHVMNNKJTVPJ-SSDOTTSWSA-N 185.217 2.102 0 40 AEAB CC[C@H](C)C(=O)c1ccccn1 83137876 HTHFCUFCMQPDAC-QMMMGPOBSA-N 163.220 2.310 0 40 AEAB CO[C@@H]1CCC[C@@]2(C)C[C@H]12 104950302 QZXZUAYLHDQEQQ-HLTSFMKQSA-N 140.226 2.212 0 40 AEAB Clc1cc2cncnc2s1 108646082 FMIKHVQIXIBVMD-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB C[C@@H](O)c1cnc2c(c1)CCCC2 238401603 ROWUUQQYDWPCJG-MRVPVSSYSA-N 177.247 2.014 0 40 AEAB N[C@H]1CCCc2nc(C(F)F)ccc21 242548651 LRWQSQGWDMFGIJ-ZETCQYMHSA-N 198.216 2.355 0 40 AEAB Fc1cc(Cl)cnc1N1CCC1 307199724 CRVDKGFKYZLFJV-UHFFFAOYSA-N 186.617 2.084 0 40 AEAB CC(C)=CCOc1nccc(C)n1 1775973211 JZPSJGDXCLVWGL-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB Cc1ccccc1-c1ccncn1 388875 XSDNIHRTJUVUFY-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB Nc1ccc([C@H](O)c2ccccc2)cc1 2044668 MLALGQXFSSDNGB-CYBMUJFWSA-N 199.253 2.351 0 40 AEAB in-vitro NCCCCOc1ccc(Cl)cc1 4218790 VOYYLLGWJSAWRF-UHFFFAOYSA-N 199.681 2.458 0 40 AEAB in-vitro CN(C)C(=O)CCC1CCCCC1 6419423 GFWAWQIDTXAJPS-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB CCCCOc1ccccc1CN 22210493 WCOVIZQJJBFANW-UHFFFAOYSA-N 179.263 2.324 0 40 AEAB CC(C)(CC(=O)O)c1ccc(N)cc1 26441417 FAVPPLZVRVZYPY-UHFFFAOYSA-N 193.246 2.021 0 40 AEAB CC(C)[C@H](N)c1cccc(F)c1 35572051 HMXNHQBIMAWDSQ-JTQLQIEISA-N 167.227 2.482 0 40 AEAB C[C@@H]1C[C@H]1[C@H](N)c1ccccc1 36998894 BXYWWPNLOCZWIV-FBIMIBRVSA-N 161.248 2.342 0 40 AEAB in-vitro CC[C@@H](C)C[C@@H]1CCNC1 42784155 DYHKMQCTLRRARG-BDAKNGLRSA-N 141.258 2.032 0 40 AEAB CCOC(=O)c1ccc(F)c(OC)c1 43503568 GPHIUMGSWGNVGW-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB CC(C)(C)n1[nH]c(=O)c2ccccc21 67341853 NKFKRFNLZCQINV-UHFFFAOYSA-N 190.246 2.085 0 40 AEAB CC(C)CC1(CNC(N)=O)CCCC1 87256968 DQDLFKHHHKISCV-UHFFFAOYSA-N 198.310 2.261 0 40 AEAB Fc1c[nH]c2nc(Cl)ccc12 95910910 VUVVTHURVHJUFF-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB c1cc2c(cn1)[C@@H]1CC[C@@H]2C1 100189271 KEOGOWFYJDDASA-HTQZYQBOSA-N 145.205 2.446 0 40 AEAB Cc1cscc1N(C)C 160085 IDGVEFAPLSUSSK-UHFFFAOYSA-N 141.239 2.123 0 40 AEAB CC(C)c1nc2ccccc2c(=O)[nH]1 802989 NJUQWDLNMJVYMV-UHFFFAOYSA-N 188.230 2.047 0 40 AEAB CCNC(=O)Nc1ccccc1S 16681710 OOFGTCRUSYFSKV-UHFFFAOYSA-N 196.275 2.117 0 40 AEAB OC[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 31334346 HSPRVWPULGKMRC-MFDAYCCISA-N 166.264 2.051 0 40 AEAB Cc1ccc(Cl)cc1[S@](=O)O 34489229 KAPZHFWHVPBETR-UHFFFAOYSA-N 190.651 2.229 0 40 AEAB CCCOc1ccc(F)cc1C(=O)O 37235149 KRKMAJFXGVTCMB-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB CC(C)(N)Cc1cccc(F)c1 37246945 HOQBALSHMJWEFX-UHFFFAOYSA-N 167.227 2.106 0 40 AEAB COCCNC1CCC(C(C)C)CC1 54554361 SWAJJAUXDRYWHU-UHFFFAOYSA-N 199.338 2.437 0 40 AEAB COc1cc2c(cc1Cl)C(=O)CC2 66346688 LQTCWWPSORPTSP-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB COc1cc(Cl)c(OC)cc1O 71464440 REVFYLQHFWDKPO-UHFFFAOYSA-N 188.610 2.063 0 40 AEAB O=C(O)/C=C/c1cc(Cl)co1 75563100 FMLCXSFPRFYQKF-OWOJBTEDSA-N 172.567 2.031 0 40 AEAB CC(C)(C)OC(=O)c1ccncc1F 83094188 QVFMZEBJUUOKCF-UHFFFAOYSA-N 197.209 2.176 0 40 AEAB C(CNC[C@@H]1CCCO1)CC1CCC1 96528631 RSLVPDRSYVKMMJ-LBPRGKRZSA-N 197.322 2.335 0 40 AEAB Cc1cc(C)c2sc(=N)n(C)c2c1 100969212 GJQJJIZYGGEAQE-UHFFFAOYSA-N 192.287 2.336 0 40 AEAB CCCN1Cc2cc[nH]c2C[C@@H]1C 223712027 DTPVFSSPKAZWFZ-VIFPVBQESA-N 178.279 2.171 0 40 AEAB CC1=C(C)N=C(S)SC1 4175772 PQLUCKHQIOHHKT-UHFFFAOYSA-N 159.279 2.313 0 40 AEAB CC[C@@H](NC(C)=O)c1cccs1 4599910 PWFOXIVIDXNUEP-MRVPVSSYSA-N 183.276 2.335 0 40 AEAB C[C@H]1NC(=O)O[C@]1(C)c1ccccc1 5064350 BMVOTYCYYDLWOF-KCJUWKMLSA-N 191.230 2.030 0 40 AEAB CC[C@H](C)C(=O)OCC(C)C 5924491 NWZQCEQAPBRMFX-QMMMGPOBSA-N 158.241 2.232 0 40 AEAB O=C(O)[C@@H]1CCSc2ccccc21 6117440 FNEYWCQEUVIXPB-MRVPVSSYSA-N 194.255 2.351 0 40 AEAB in-vitro C[C@H]1CNCC[C@H]1Nc1ccccc1 8700307 HQAXZGSXHOKGLA-CMPLNLGQSA-N 190.290 2.097 0 40 AEAB C[C@H]1C[C@H](NCCCO)CC(C)(C)C1 20188331 ZZUCXKPIAATZSQ-QWRGUYRKSA-N 199.338 2.173 0 40 AEAB CCCCNCc1csc(C)n1 20252909 AZHHQFRJUVDQFH-UHFFFAOYSA-N 184.308 2.341 0 40 AEAB CC(=O)N(C)C1CCCCCC1 32857935 TXICYJQSOWAIDS-UHFFFAOYSA-N 169.268 2.188 0 40 AEAB CCOC(=O)C[C@H](C)SCC 33610289 JMXMTQDOJYBDSL-ZETCQYMHSA-N 176.281 2.081 0 40 AEAB in-vitro Fc1ccccc1Cn1ccnc1 35143436 GZGYLPWGDLATLG-UHFFFAOYSA-N 176.194 2.071 0 40 AEAB Cc1cc(C=O)c2c(c1)CCC2 38363017 WORMFOUUXLEYOU-UHFFFAOYSA-N 160.216 2.296 0 40 AEAB C[C@H]1C[C@H](C(=O)O)CC[C@H]1C 45795830 HQZRFFDOIJVEFB-GJMOJQLCSA-N 156.225 2.143 0 40 AEAB in-vitro COc1cc2c(cc1OC)[C@H](C)CN2 71486320 MWHZVLHKXUIMAI-SSDOTTSWSA-N 193.246 2.233 0 40 AEAB NCC1(Cc2ccccc2F)CC1 71497791 NOVVTYGRAPFUFZ-UHFFFAOYSA-N 179.238 2.107 0 40 AEAB NCc1cccnc1-c1ccccc1 82635607 NNJGJDHZJMTFIV-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB Nc1cc(Cl)c(C(F)(F)F)cn1 95348196 UNUCYMYJBXSLLF-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB in-vitro CN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106220966 NWCJTLQAJMQXJP-XKNYDFJKSA-N 153.269 2.031 0 40 AEAB OC[C@H]1CC[C@@H]1c1ccccc1 217790597 XPEWLYMCTANANV-GHMZBOCLSA-N 162.232 2.173 0 40 AEAB CC(F)(F)CNc1ccccc1O 1083811756 MCJQYGFVZHYACN-UHFFFAOYSA-N 187.189 2.459 0 40 AEAB C/C=C/c1n(C)c2ccccc2[n+]1C 40719 JOKHYKWKXXSNSX-QPJJXVBHSA-N 187.266 2.036 0 40 AEAB CC(C)C[C@H](C)NC(=O)c1ccco1 364056 WZYJNKGBVYQHDD-VIFPVBQESA-N 195.262 2.444 0 40 AEAB CC[C@H](C)C(=O)Nc1cc(C)ccn1 477537 GKYQSWGIJXEZOM-VIFPVBQESA-N 192.262 2.375 0 40 AEAB O=C1CCC[C@@H]1C1=CCCC1 2043597 QQBUNCUJORFKFW-SECBINFHSA-N 150.221 2.466 0 40 AEAB CC[C@]1(O)c2ccccc2[C@@H]1C 3847734 HSANTXNOIYBZPE-GZMMTYOYSA-N 162.232 2.401 0 40 AEAB O=C1CCc2cc(Cl)ccc2O1 4962207 KKMNLXQACWRZHQ-UHFFFAOYSA-N 182.606 2.192 0 40 AEAB in-vitro CNC[C@H](O)[C@@]1(C)CC[C@@H](C)C1(C)C 13405318 GNYKHQJGTQHNQT-JFGNBEQYSA-N 199.338 2.029 0 40 AEAB CC[C@H]1NCc2ccccc21 24317785 CNFRAFYIBYMKHI-SNVBAGLBSA-N 147.221 2.241 0 40 AEAB CCOC(=O)c1cc(C)ccc1OC 43503600 KKPYTXSVVBXILZ-UHFFFAOYSA-N 194.230 2.180 0 40 AEAB C[C@H](O)Cc1ccc(F)cc1Cl 53784391 CRRAEWFPTCNONK-LURJTMIESA-N 188.629 2.402 0 40 AEAB CC(C)Oc1c(F)cccc1C(=O)O 54188017 CHADWSYVQMNENT-UHFFFAOYSA-N 198.193 2.311 0 40 AEAB in-vitro Cc1cc([C@@H](C)N)cnc1NC(C)C 72221970 YENLIBSIVAMJAA-SECBINFHSA-N 193.294 2.230 0 40 AEAB COC(=O)[C@]12CC[C@](C)(C1)C2(C)C 85398861 OHDQOYATFQAQKB-MNOVXSKESA-N 182.263 2.376 0 40 AEAB CCOc1cc(C=O)cc(F)c1F 95727206 PMMWYKQNNJMXMO-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB CC[C@@](C)(O)c1ccc(N(C)C)cc1 95739069 BFFAXOSNKPCDOJ-GFCCVEGCSA-N 193.290 2.370 0 40 AEAB NN[C@H](c1ccccc1)C1CCCC1 104572360 VQRSQHFQYNSNIP-GFCCVEGCSA-N 190.290 2.381 0 40 AEAB OCc1cc(F)c(F)c(Cl)c1 199713292 IUIBNIIGYSHSLX-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB c1csc(-c2cc3[nH]ccn3n2)c1 4424 SNQIGJUEHBRFIM-UHFFFAOYSA-N 189.243 2.391 0 40 AEAB CC[C@H](C)CCC(=O)[C@H](C)C(=O)O 1868403 YCBGDUYSSZBBNC-YUMQZZPRSA-N 186.251 2.103 0 40 AEAB CC(=O)Nc1ccc(C)s1 2524422 ARKSAOBVWXMTRX-UHFFFAOYSA-N 155.222 2.015 0 40 AEAB CC1=CC[C@H](C(C)C)C[C@H]1O 4800563 FZXLDENMTYEVAD-VHSXEESVSA-N 154.253 2.360 0 40 AEAB COC(=O)C(C)=C1CCCCC1 5064435 LEMRYKUFRWSEBK-UHFFFAOYSA-N 168.236 2.440 0 40 AEAB CCCC(C)(C)[C@H](C)O 5819692 LTTHCWFPLXSQOD-ZETCQYMHSA-N 130.231 2.194 0 40 AEAB Cc1cccc2c(CC(=O)O)coc12 8028826 JZOYHEHRUYTMJO-UHFFFAOYSA-N 190.198 2.368 0 40 AEAB c1ccc(-n2cnc3cccnc32)cc1 13782593 AGQWNWPWJSILEU-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB COCCCN[C@H](C)c1ccccc1 20142285 VLBSCXSIAIBDAL-LLVKDONJSA-N 193.290 2.374 0 40 AEAB Cc1ccccc1C1(CN)CCC1 20429488 ADSIGDXWZUFIND-UHFFFAOYSA-N 175.275 2.375 0 40 AEAB CC(C)CC(=O)c1ccncc1 34354726 OXKATPYKOFUGFU-UHFFFAOYSA-N 163.220 2.310 0 40 AEAB in-vitro CC[C@H](C(=O)O)c1ccc(C=O)cc1 39120448 KYVCHIBXWDIGLZ-JTQLQIEISA-N 192.214 2.077 0 40 AEAB COC[C@@H](C)Nc1ccccc1 39260796 HMGCMVSYMJILQV-SECBINFHSA-N 165.236 2.133 0 40 AEAB O=Cc1cccc2cccc(C=O)c12 39433795 PYHRFGZORIHOMQ-UHFFFAOYSA-N 184.194 2.465 0 40 AEAB Fc1ccc(C2OCCO2)c(F)c1 44227816 SYSBHSDCPBEQLZ-UHFFFAOYSA-N 186.157 2.010 0 40 AEAB BrC1=CCCC1 63866844 XNHUZSZMXSLTQL-UHFFFAOYSA-N 147.015 2.449 0 40 AEAB COCc1ccc(C(C)(C)O)cc1 95739420 CEWJWDZMKCADSD-UHFFFAOYSA-N 180.247 2.060 0 40 AEAB Fc1cccc([C@H]2C[C@@H](F)CN2)c1 107261348 LQUSSLCDEQYRKO-NXEZZACHSA-N 183.201 2.198 0 40 AEAB c1nc2c(s1)CCCCC2 140530851 UMWKPIKCOCKMIH-UHFFFAOYSA-N 153.250 2.412 0 40 AEAB C[Si](C)(C)N(C=O)[Si](C)(C)C 195766154 FRCLVJBDJNNNGI-UHFFFAOYSA-N 189.407 2.115 0 40 AEAB CC[C@H](C)[C@H]1CCCO1 1104483 WQQZSOKQKGZWEV-JGVFFNPUSA-N 128.215 2.212 0 40 AEAB Cc1ccc2c(C)cc(=O)n(C)c2c1 1700594 FJPPBPYZSPMGAA-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB Fc1cccc2c(S)cnnc12 1713794 PSTBDCVCFOSTSQ-UHFFFAOYSA-N 180.207 2.058 0 40 AEAB CCC(=O)CCCCCCC(=O)O 2243666 WYAILBXOLHAFQM-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB Cc1ccc(SCC(=O)O)cc1C 3887067 UOPJPSLAIIGJOY-UHFFFAOYSA-N 196.271 2.480 0 40 AEAB Cc1cc2ccc(C(=O)O)cc2o1 4100635 MGICLVVGNPNEKF-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB CCSc1ccc(CCO)cc1 4255838 ZVBOXEQPTCHCKB-UHFFFAOYSA-N 182.288 2.333 0 40 AEAB Cc1cncc([C@H]2CCCN2C)c1 6792930 WPPLPODBERCBRQ-LLVKDONJSA-N 176.263 2.157 0 40 AEAB in-vitro Cn1c(CN)cc2cc(Cl)ccc21 9239725 KZPNCBPMGIUESH-UHFFFAOYSA-N 194.665 2.290 0 40 AEAB CC(=O)CCCCCCC(=O)O 33822344 KNPGTJGXMGNBAY-UHFFFAOYSA-N 172.224 2.001 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@]1(C)[C@@H]2CO 34128247 LCVINNKALBVAIH-QXFUBDJGSA-N 154.253 2.051 0 40 AEAB Cc1cccc(CC2(C(=O)O)CC2)c1 49806589 AXJZZLURMAKTOK-UHFFFAOYSA-N 190.242 2.402 0 40 AEAB in-vitro CCOc1cc(C)c([C@@H](N)CC)cn1 72223135 FBKQDPHXKUJFCK-JTQLQIEISA-N 194.278 2.199 0 40 AEAB CCNc1cc(Cl)nc(Cl)n1 95093160 KUCGOWHTYNSROR-UHFFFAOYSA-N 192.049 2.215 0 40 AEAB in-vitro N[C@H]1CCC12CCCCC2 95836096 MAQFKOBNRQCKTJ-QMMMGPOBSA-N 139.242 2.058 0 40 AEAB in-vitro O=Cc1ccc(C(F)(F)F)nc1F 96509891 GCOGYTSTILGDPG-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB C[C@H]1CCCN(c2ccncc2)C1 112940223 BUYZKMFJLPZKNA-JTQLQIEISA-N 176.263 2.318 0 40 AEAB CCCC1=NCCc2[nH]ccc21 223707083 FCYHVYNXJNPLCB-UHFFFAOYSA-N 162.236 2.160 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1c(F)cccc1F 242495133 FVXQQOGSRMRBLM-BIIVOSGPSA-N 197.228 2.416 0 40 AEAB CCOC(C[C@H](C)OCC)OCC 1599506 MDIBXLWYZGZAKL-VIFPVBQESA-N 190.283 2.201 0 40 AEAB CCC1(CC)CCNCC1 1698152 DGZSVBBLLGZHSF-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB in-vitro COC(=O)NCc1ccc(Cl)cc1 2773498 CONFXLQNTBOPII-UHFFFAOYSA-N 199.637 2.196 0 40 AEAB CCN(CC)C(=O)c1ccc(F)cc1 3195979 GSGFTBHFBGGZPS-UHFFFAOYSA-N 195.237 2.308 0 40 AEAB in-vitro CC(C)[C@@]12C[C@H](O)[C@H](C)[C@@H]1C2 5742757 DZVXRFMREAADPP-XFWSIPNHSA-N 154.253 2.049 0 40 AEAB endogenous,in-man Nc1ccccc1CCc1cccnc1 19735546 GXCPTCFJGCBSLC-UHFFFAOYSA-N 198.269 2.449 0 40 AEAB in-vitro CCCN(CCC)CCCNCC 19736985 GGXXYUZVXHQVKZ-UHFFFAOYSA-N 186.343 2.108 0 40 AEAB C[C@H](N)c1ccc(C(F)(F)F)nc1 20445223 HBSGXPCKIDZNIF-YFKPBYRVSA-N 190.168 2.120 0 40 AEAB Cc1ccc(-c2ncc(N)cn2)cc1 34961956 NJKCODHFCRVESI-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB CNC/C=C/c1cccc(F)c1 70453013 JCJUCCRMVIJDON-HWKANZROSA-N 165.211 2.058 0 40 AEAB CC1(C)CC(=O)c2c(N)cccc2O1 72188050 AKGBGYCHUNZILW-UHFFFAOYSA-N 191.230 2.013 0 40 AEAB CC[C@H](C)c1ncccc1N 82408327 QQMMBEBWHBBPSC-ZETCQYMHSA-N 150.225 2.177 0 40 AEAB Cc1cnc2ccc(O)cc2c1 83253486 MEWQFVUDMDGJLA-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB F[C@H]1CN[C@H](c2ccccc2)C1 107261358 KPWYKXCVQYRLER-ZJUUUORDSA-N 165.211 2.059 0 40 AEAB C[C@H]1C(=O)Oc2ccc(Cl)cc21 205619556 RWGGSDAKLLJOAF-RXMQYKEDSA-N 182.606 2.363 0 40 AEAB Cc1cc(COC2CCCC2)no1 1222977427 KXIRDKPNERSZMV-UHFFFAOYSA-N 181.235 2.442 0 40 AEAB Cc1cc(C)c(C)c(CCN)c1C 1628283 YOFXEOBIEBNLKA-UHFFFAOYSA-N 177.291 2.421 0 40 AEAB c1ccc2c(c1)CN1CCC[C@@H]1CN2 1647291 QZLFCLRNSOXWFA-LLVKDONJSA-N 188.274 2.077 0 40 AEAB in-vitro COc1ccccc1[C@H]1OC[C@@H](C)O1 1677475 BCDSZJULBLLRHS-KCJUWKMLSA-N 194.230 2.129 0 40 AEAB C[C@@H]1[C@@H](O)C[C@@H]2C[C@H]1C2(C)C 5752351 REPVLJRCJUVQFA-MAUMQABQSA-N 154.253 2.049 0 40 AEAB CCC(CC)NC(C)C 15443526 ARBUIJSYBRAYHH-UHFFFAOYSA-N 129.247 2.173 0 40 AEAB in-vitro COc1ccc(OC)c2c1CC=CC2 22003406 RSYYSWWHZPCDIT-UHFFFAOYSA-N 190.242 2.359 0 40 AEAB in-vitro CC(C)C[C@](C)(O)C(C)C 37380384 ZVKQNIUBLJYSGN-VIFPVBQESA-N 144.258 2.440 0 40 AEAB Nc1cc(O)c2ccccc2c1 39119044 QMIJLOSXZVDDAT-UHFFFAOYSA-N 159.188 2.128 0 40 AEAB in-vitro Cc1ccc(-c2ccccn2)cn1 45028445 BPMQKRULBKQULY-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB Cc1nc2c(Cl)cccc2n1O 57218668 ZTWYMMHUJXBQAT-UHFFFAOYSA-N 182.610 2.235 0 40 AEAB in-vitro CSC(=O)c1cccc2c1NCC2 72417480 XAEMZAGEPFHTPA-UHFFFAOYSA-N 193.271 2.158 0 40 AEAB C[C@]1(c2cccc(F)c2)CCCN1 82871525 JJKMTCQWFYVUEY-LLVKDONJSA-N 179.238 2.424 0 40 AEAB Cc1[nH]c2ccc(O)cc2c1C 98210190 WNQDMVUJDKZHEC-UHFFFAOYSA-N 161.204 2.490 0 40 AEAB in-vitro CC[C@H](C)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102255067 JCYGPKMLSIBCRO-XWLWVQCSSA-N 193.290 2.113 0 40 AEAB O[C@H]1C[C@@H](C(F)F)Cc2occc21 217645989 LWPSSSIMXFYBOL-VDTYLAMSSA-N 188.173 2.141 0 40 AEAB C[C@H](F)CNc1ccccc1O 1083811775 OBTWMSOUGLLUTM-ZETCQYMHSA-N 169.199 2.162 0 40 AEAB CNC(=O)Oc1ccc(Cl)cc1C 1592219 YGMYJWRJPQYYFY-UHFFFAOYSA-N 199.637 2.367 0 40 AEAB C[C@@H]1[C@@H](c2ccccc2)N1C 1672343 MKCZABZZOZOQTK-CROYVZGASA-N 147.221 2.062 0 40 AEAB O=C1Nc2cccc3cc(O)cc1c23 1705705 GSNZNBKOHUTEGU-UHFFFAOYSA-N 185.182 2.111 0 40 AEAB FC(F)CC(F)(F)F 1847395 MSSNHSVIGIHOJA-UHFFFAOYSA-N 134.047 2.204 0 40 AEAB world CC(C)[C@@H](O)Cc1ccccc1 2042061 AFLKKLSCQQGOEK-NSHDSACASA-N 164.248 2.246 0 40 AEAB Cc1ccc2c(c1)CCC(=O)C2 4202756 POHSCURLLMFLQU-UHFFFAOYSA-N 160.216 2.053 0 40 AEAB Cc1cc(F)cc2c1NCCC2 22172969 HRDPUHJSFWMJFT-UHFFFAOYSA-N 165.211 2.492 0 40 AEAB in-vitro Cc1ccnc2c(C(=O)O)cccc12 26441196 QXIYMAYIEOSSJE-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB O[C@@H](Cc1ccccc1)C1CC1 32006119 CJFLOXYDQAYJDR-NSHDSACASA-N 162.232 2.000 0 40 AEAB C[C@@H]1CCN[C@@H]2CCCC[C@@H]12 32161713 WPBVRISDNZUAEU-KXUCPTDWSA-N 153.269 2.175 0 40 AEAB in-vitro CSC(=S)Nc1ccc(O)cc1 36644056 BWXBEPNYERUXDX-UHFFFAOYSA-N 199.300 2.452 0 40 AEAB Cc1ccccc1[C@@]1(C)C[C@@H]1CN 54588068 WEJVLJHDNQSLPU-PWSUYJOCSA-N 175.275 2.231 0 40 AEAB C[C@@H](N)c1ccc(F)c(F)c1F 61838347 OFWOWFVJVVUHSM-SCSAIBSYSA-N 175.153 2.124 0 40 AEAB CCc1cc(C(=O)OC)ccc1F 66325721 JFEVQKROUFZOHN-UHFFFAOYSA-N 182.194 2.175 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@@H]1CO 70452834 SKSAHXJEVOUDSU-LDYMZIIASA-N 180.222 2.230 0 40 AEAB CN[C@@H]1CCCC(C)(C)C1 70682495 FRQACHUFHIYEKD-MRVPVSSYSA-N 141.258 2.175 0 40 AEAB C1=C[C@H]2C=C[C@@H]3CC=C1[C@@H]32 71785624 RZYBQZRCZADBQO-SFGNSQDASA-N 130.190 2.305 0 40 AEAB NCc1csc2ccc(F)cc12 82873635 JKYPXTAKSVLCGX-UHFFFAOYSA-N 181.235 2.499 0 40 AEAB [C-]#[N+]c1cccc(C(=O)OC)c1C 95697916 BSNOXLXFUKLNRW-UHFFFAOYSA-N 175.187 2.332 0 40 AEAB CCC(=O)c1ccccc1N(C)C 115458702 WBMFRABHVKNXKQ-UHFFFAOYSA-N 177.247 2.345 0 40 AEAB Cc1nn(C)c2c1CC[C@@H](C(C)C)N2 225815200 PBTKHWJEGOBUOP-JTQLQIEISA-N 193.294 2.111 0 40 AEAB C1CCC(NC[C@@H]2CCCO2)CC1 2554102 VLWWSOQJUHAGOJ-NSHDSACASA-N 183.295 2.088 0 40 AEAB CCOc1ccc(OC)cc1OC 2567869 PBQOZJUQIYDMCX-UHFFFAOYSA-N 182.219 2.103 0 40 AEAB Nc1cccnc1-c1ccc(F)cc1 4244122 DTAWGIIBBLDQEP-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CC(=O)S[C@H]1C[C@H]2CC[C@@H]1C2 4786533 AKEZPHRQPYDGQV-YIZRAAEISA-N 170.277 2.455 0 40 AEAB N[C@H]1C[C@@H]1c1ccccc1Cl 32006474 RTSGJRWDGWWLFL-APPZFPTMSA-N 167.639 2.155 0 40 AEAB CC[C@@H](O)Cc1ccccc1F 32006503 TWLXYWUREJJDKD-SECBINFHSA-N 168.211 2.139 0 40 AEAB Cc1cccc(C[C@@H](N)C2CC2)c1 32006852 UUOFPYZAPDEVGZ-GFCCVEGCSA-N 175.275 2.275 0 40 AEAB in-vitro O[C@H]1CCCN(CC2CCCCC2)C1 32819340 RHEPVGOPIKIEJP-LBPRGKRZSA-N 197.322 2.023 0 40 AEAB COc1ccc2cc(N)ccc2c1 39119978 MJWDIGUUVRCTFY-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB in-vitro NCc1ccccc1-c1ccncc1 42351916 LYRIZYIWZAIKAJ-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB Cc1cc(O)c(-c2cc[nH]n2)cc1C 62710014 BNYFPKULJAQLHN-UHFFFAOYSA-N 188.230 2.399 0 40 AEAB Clc1ccc([C@H]2CCCN2)cn1 72193302 YOYXVEPGHYBZAB-MRVPVSSYSA-N 182.654 2.160 0 40 AEAB CCNCC[C@@H]1CCCC[C@@H]1OC 85396477 WRGMGPCSFCUSTQ-QWRGUYRKSA-N 185.311 2.191 0 40 AEAB CSc1ccc(F)c(C=O)c1F 90413670 MQULFBNYVVRHOG-UHFFFAOYSA-N 188.198 2.499 0 40 AEAB O=C1Nc2cc(Cl)ccc2C12CC2 96028818 QDUSZHHHSAODBW-UHFFFAOYSA-N 193.633 2.324 0 40 AEAB COC(=O)CCCCCCN=[N+]=[N-] 202453531 IAAVQRLMSQEYIX-UHFFFAOYSA-N 185.227 2.420 0 40 AEAB CC(C)c1nc(Cl)ns1 230112704 YSMOXZMJCPKPCR-UHFFFAOYSA-N 162.645 2.315 0 40 AEAB Cc1ccc2[nH]nc(N)c2c1Cl 238511782 SEMCBBNHTAHQPL-UHFFFAOYSA-N 181.626 2.107 0 40 AEAB CC(C)C[C@H]1[C@H](CN)C1(C)C 1296871 UVHHBKLXNSWEDM-IUCAKERBSA-N 155.285 2.263 0 40 AEAB CC(=O)c1c(C)nc2ccc(C)cn12 1496883 WAMCIZVOAFVJRP-UHFFFAOYSA-N 188.230 2.154 0 40 AEAB CCC[C@@H](C)C(=O)OC(C)C 1768435 YMNGEPZQGKVOMK-MRVPVSSYSA-N 158.241 2.374 0 40 AEAB CCCc1cc(C(=O)OC)cs1 2807495 GDABHQAPKDCNGP-UHFFFAOYSA-N 184.260 2.487 0 40 AEAB Fc1ccnc2ccccc12 3644842 IZCUJTLKJPQFSY-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB in-vitro CCCOc1cccc(C(N)=S)c1 5592427 CGDKNGYSGFCHMV-UHFFFAOYSA-N 195.287 2.110 0 40 AEAB COC(=S)Nc1ccccc1 6379025 SATWOAAHBTZXQJ-UHFFFAOYSA-N 167.233 2.030 0 40 AEAB Cc1cc(O)c(C)c(O)c1C 14822229 KRIDOPOPBBSDNT-UHFFFAOYSA-N 152.193 2.023 0 40 AEAB biogenic CCc1cc(=O)c2ccccc2[nH]1 34435461 YBKUKKHOCTXYGB-UHFFFAOYSA-N 173.215 2.091 0 40 AEAB in-vitro O=C1CCCC[C@@H]1N1CCCCCC1 37332619 IJRYZNMWTAVFKX-NSHDSACASA-N 195.306 2.374 0 40 AEAB in-vitro CCC(C)(C)CC(C)=O 39279483 GUHILFBUKAVJSQ-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB COc1ccccc1C[C@H](C)CCN 41206324 QQNDLGBVZDWNGR-SNVBAGLBSA-N 193.290 2.223 0 40 AEAB CCCC[C@H](CC)CN1CCNCC1 43454332 QGFMMXCEQYFBAC-LBPRGKRZSA-N 198.354 2.108 0 40 AEAB CO[C@@H]1CCC[C@H]2[C@H](C)[C@]21C 43761695 OFORFRANHRGUFV-AXTSPUMRSA-N 154.253 2.458 0 40 AEAB CCOC(=O)/C=C1\C[C@H]2CCC[C@H]12 90463203 XVKISQXABFNCPF-RXFWIBKSSA-N 180.247 2.296 0 40 AEAB Cc1cc(C)c2cnc(N)cc2c1 91690854 QQKNHPWFFIATKE-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB Nc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1 100938863 IVJVBCKECSDPQU-HTQZYQBOSA-N 157.216 2.410 0 40 AEAB CC1=C[C@H]2C(=O)N(C)[C@H]1c1ccccc12 103909904 FJNKRZASRUTEKU-VXGBXAGGSA-N 199.253 2.243 0 40 AEAB CCC(=O)c1cccc(C(=O)OC)c1 107778778 GAKCQFDXNPITFA-UHFFFAOYSA-N 192.214 2.066 0 40 AEAB CCCn1cc(NCC(C)C)cn1 127757397 UCLZFWDUSGNMER-UHFFFAOYSA-N 181.283 2.361 0 40 AEAB O=Cc1ccc(C(F)F)s1 168356137 FEFQMHVWDLIOHG-UHFFFAOYSA-N 162.160 2.498 0 40 AEAB C[C@H](F)CNc1ccc(O)cc1 1083811672 AVCOVULLJNKIFD-ZETCQYMHSA-N 169.199 2.162 0 40 AEAB OC1(C2(O)CCCCC2)CCCCC1 242845 WPSMUSHZUADWJC-UHFFFAOYSA-N 198.306 2.377 0 40 AEAB C/C=C(\C)C(=O)OCCCC 2384584 RBGFLIOXJWFKKX-VMPITWQZSA-N 156.225 2.296 0 40 AEAB Cc1occc(=S)c1O 2573195 GKLSXUGPECNEMX-UHFFFAOYSA-N 142.179 2.023 0 40 AEAB in-vitro CCSC(=O)c1ccc(N)cc1 5333269 QLNRHFNYAPBGCX-UHFFFAOYSA-N 181.260 2.162 0 40 AEAB CCSCC(=O)Nc1ccccc1 5714451 LGWLEHLBKHWWKK-UHFFFAOYSA-N 195.287 2.378 0 40 AEAB Nc1ccc(-c2cn3c(n2)CCC3)cc1 12505788 HXHKKYGWCHNBDN-UHFFFAOYSA-N 199.257 2.079 0 40 AEAB COc1ccccc1/C=C/CC(=O)O 34115974 VSIWHKCWVQBSOV-GQCTYLIASA-N 192.214 2.183 0 40 AEAB Fc1ccc(-c2cnccn2)cc1 34781554 UZVXIRFNWFOGHV-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB in-vitro CCc1cccc2c1C(=O)CC2 39060448 IZCAVGHDKBRJEE-UHFFFAOYSA-N 160.216 2.378 0 40 AEAB O=Cc1ccc(CC2CC2)cc1 39060569 IWPFQZYKVVFMBC-UHFFFAOYSA-N 160.216 2.452 0 40 AEAB C[C@H]1C[C@@H](C(=O)O)CC[C@H]1C 39066531 HQZRFFDOIJVEFB-CSMHCCOUSA-N 156.225 2.143 0 40 AEAB in-vitro CC1(C)O[C@@H]1COc1ccccc1 39274419 VVCQAJNBXTXMEF-SNVBAGLBSA-N 178.231 2.243 0 40 AEAB CC(C)(C)c1ncc(N)s1 44117223 SKMRWZHKTKCVDH-UHFFFAOYSA-N 156.254 2.023 0 40 AEAB O=C1CCc2c(Cl)cccc2N1 57936388 NJZVTNYJNDWQND-UHFFFAOYSA-N 181.622 2.225 0 40 AEAB CC[C@H](COC)NCc1ccc(C)o1 70624386 ILMZKQJLBVDHBU-SNVBAGLBSA-N 197.278 2.103 0 40 AEAB Fc1cnc(C(F)F)c(F)c1 77012120 XBFNYIPEEGQIKO-UHFFFAOYSA-N 165.089 2.297 0 40 AEAB C[C@H]1C=CC=CC1 80077062 ZNKKYYNWFKHNHZ-ZETCQYMHSA-N 94.157 2.139 0 40 AEAB CNCc1ccccc1SC 82616297 KTFPJNJKRLUABW-UHFFFAOYSA-N 167.277 2.128 0 40 AEAB in-vitro Oc1ncc2ccccc2c1F 98175204 DHUOVMCFGYSEEW-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB OC1(CC(F)(F)F)[C@@H]2CCC[C@H]21 100469816 VMQQIDUFHDDRRC-PHDIDXHHSA-N 180.169 2.100 0 40 AEAB in-vitro O=C(O)CCCCC1CC1 104698673 GIQHUMQLXXRAHV-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB COc1ccc(C)c2c1CCC2 1046995 WLLDRYXQMFGAKW-UHFFFAOYSA-N 162.232 2.492 0 40 AEAB Cc1cc2ccccc2n1CCCO 13567027 ZBMAYJADIOXKGW-UHFFFAOYSA-N 189.258 2.332 0 40 AEAB Cc1cc2cc(C)n(C)c2cc1N 35325048 BJDWYJKDAWFRHG-UHFFFAOYSA-N 174.247 2.377 0 40 AEAB Nc1cccc(-c2cnc3n2CCC3)c1 40539090 CKYSIAQDFVGTOX-UHFFFAOYSA-N 199.257 2.079 0 40 AEAB Cc1cccnc1[C@H]1CCCCN1 72211144 BDLIUSYIVIULPI-SNVBAGLBSA-N 176.263 2.205 0 40 AEAB O=C(O)C1(c2cccc(F)c2F)CC1 75934266 AZLLDERTVHHERM-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB c1cnc2c(c1)CCC[C@@H]2NC1CC1 83823714 DPCMPFLXANRCAX-NSHDSACASA-N 188.274 2.211 0 40 AEAB CC(C)[C@H](CN)C1CCC1 84327645 OXSQJHWGRBHITM-VIFPVBQESA-N 141.258 2.017 0 40 AEAB CC(=O)OCCc1ccc(C)cc1C 95729928 NQBWVIQQSRIHOK-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB CC(C)(C)[C@H]1CNC[C@@H](C(C)(C)C)O1 101247277 MUUOKUTZQUUSRD-AOOOYVTPSA-N 199.338 2.436 0 40 AEAB CC1(C)CCC(=O)[C@@H]2C[C@H]21 106854715 ABUIFBOQTQEYLB-RNFRBKRXSA-N 138.210 2.012 0 40 AEAB Cc1ccc(CO)c(C)c1Cl 213983050 XTNZDJKAWJUOOM-UHFFFAOYSA-N 170.639 2.449 0 40 AEAB O=C(O)[C@H]1CC=CC[C@@H]1C(F)(F)F 238676407 UIDABFKCGLTQFA-WDSKDSINSA-N 194.152 2.216 0 40 AEAB C[C@H]1CO[C@@H]([C@H]2CC=CC[C@H]2C)O1 4536132 FAIAUYJGTRXRIK-VPOLOUISSA-N 182.263 2.350 0 40 AEAB Cc1cn2c(C)csc2n1 6025412 UGNKCPGTFXKLRQ-UHFFFAOYSA-N 152.222 2.013 0 40 AEAB CCc1cc(C(=O)OC)cs1 12395831 RBDXFFOPKRIXOL-UHFFFAOYSA-N 170.233 2.097 0 40 AEAB CC(C)(CC(=O)O)C(F)(F)F 17414313 RMYUXDFMYRGZNC-UHFFFAOYSA-N 170.130 2.050 0 40 AEAB COc1cc2c(cc1OC)CC=C2 32220541 WECDVEZBFATDQE-UHFFFAOYSA-N 176.215 2.273 0 40 AEAB CCCC[C@@H](CC)CNC 34938228 AVJRDBHYLUZPBA-SECBINFHSA-N 143.274 2.422 0 40 AEAB CC[C@@H](C)Nc1ccccc1CO 37133810 QNEOTILZKINIEF-SECBINFHSA-N 179.263 2.389 0 40 AEAB Nc1ccnc(-c2cccs2)c1 44118868 VICUIVSXQWOMQG-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB Cc1cc(-c2ccccn2)ccn1 45028448 CFHQXROEIKWCHU-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB Cc1nn(C(C)C)cc1Cl 47218745 QEJASQNGNFBNHQ-UHFFFAOYSA-N 158.632 2.426 0 40 AEAB CN[C@@H](Cc1ccccn1)C(C)(C)C 52232029 GOOOAWOFOQIPOR-NSHDSACASA-N 192.306 2.258 0 40 AEAB in-vitro CCc1ccccc1[C@@H]1C[C@H]1CN 54587259 UYJGDQISOUWTRU-CMPLNLGQSA-N 175.275 2.311 0 40 AEAB O=C(NCCC1CCCC1)C1CC1 58263914 PORUVBFZWQXJAV-UHFFFAOYSA-N 181.279 2.093 0 40 AEAB O=Cc1ccc(Cc2ccco2)[nH]1 75425733 PQLVMAMLIXVTES-UHFFFAOYSA-N 175.187 2.011 0 40 AEAB CC1(C)[C@@H](CN)[C@@H]1c1ccccc1 76600918 PVAFHOMOTYOYJU-QWRGUYRKSA-N 175.275 2.385 0 40 AEAB CCOCC(F)(F)C(F)(F)F 80545851 ORFXOSMHQSQYBI-UHFFFAOYSA-N 178.100 2.221 0 40 AEAB Cc1cc(-c2ccc(N)c(C)c2)[nH]n1 82530024 OJSPDVMRCKEXPT-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB C[C@H]1CSc2ccccc2CN1 95883813 VMPYLWXHYKKRNX-QMMMGPOBSA-N 179.288 2.270 0 40 AEAB in-vitro CCc1nc2nc(C)cc(Cl)c2[nH]1 97446402 SHMJKRAMGDNCTC-UHFFFAOYSA-N 195.653 2.482 0 40 AEAB C[C@@H]1CCC[C@@H](CO)C1(C)C 217625984 QYYSLEUISLROLS-BDAKNGLRSA-N 156.269 2.441 0 40 AEAB COCC(=O)c1c(C)cccc1Cl 306926897 RMJZVZXXHVFMSO-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB C[S@@](=N)(=O)c1ccc2c(c1)CCC2 695048189 FMWISUDAEAKALZ-CYBMUJFWSA-N 195.287 2.211 0 40 AEAB OCc1nc2cc3ccccc3cc2[nH]1 235540 IZHSRVUULNQUGL-UHFFFAOYSA-N 198.225 2.208 0 40 AEAB C1C[C@H]2CCC[N+]3=C2[C@@H](C1)CCC3 1728204 JVMCAWNSZWZCAU-QWRGUYRKSA-N 178.299 2.444 0 40 AEAB C[C@H]1CCCC[C@H]1C(=O)N1CCCC1 1733483 IEEHWONKOQGQHW-WDEREUQCSA-N 195.306 2.435 0 40 AEAB CCOc1ccccc1[C@@H](N)CC 22213429 LOOPRHOZPKBHTR-JTQLQIEISA-N 179.263 2.495 0 40 AEAB in-vitro O=C(c1cccs1)C(F)F 39054828 KKCYEHQMOZGAMC-UHFFFAOYSA-N 162.160 2.196 0 40 AEAB Nc1ccc(Cl)c(O)c1Cl 44564001 NMYVUWQZPPDNPV-UHFFFAOYSA-N 178.018 2.281 0 40 AEAB in-vitro C[C@H]1C=CCCC1 66377915 UZPWKTCMUADILM-ZETCQYMHSA-N 96.173 2.363 0 40 AEAB Cc1cccc2c1CCC[C@H]2N 79048047 LSTDMOINTSAUJQ-LLVKDONJSA-N 161.248 2.331 0 40 AEAB O=Cc1ccccc1CCF 98210771 WYJLURZXDDXYKF-UHFFFAOYSA-N 152.168 2.011 0 40 AEAB N[C@@H](CF)c1ccc(Cl)cc1 107124689 ZAGNGPPMPCQXBW-QMMMGPOBSA-N 173.618 2.309 0 40 AEAB C[C@@H](F)COc1cccc(O)c1 212427819 TYSNUIVYKJWNLQ-SSDOTTSWSA-N 170.183 2.129 0 40 AEAB CCCCOc1ncc(CO)cc1C 675081530 GHYLKRXCIGNWAE-UHFFFAOYSA-N 195.262 2.061 0 40 AEAB Cc1ccccc1[C@@H](O)c1ccncc1 378051 YYCQXFAEQPFCBP-ZDUSSCGKSA-N 199.253 2.472 0 40 AEAB CN(C)[C@H]1C[C@H]1c1ccccc1 1692743 PDXXWTJRNAWRQW-QWRGUYRKSA-N 161.248 2.104 0 40 AEAB COC(=O)/C=C/c1ccc(C)c(C)c1 2554889 ZBFDXTSLSFTNLW-VOTSOKGWSA-N 190.242 2.490 0 40 AEAB in-vitro CCCCC/C=C/C(=O)NC1CC1 3664816 XWBPEIRSDNOWSK-VOTSOKGWSA-N 181.279 2.402 0 40 AEAB CC(C)C[C@@H](C)NC1CCC(O)CC1 19918652 FDTSXUJLTFPPRY-VOMCLLRMSA-N 199.338 2.314 0 40 AEAB Nc1cc(CCc2ccccc2)ccn1 34183886 VDMBMDXLWKXMIQ-UHFFFAOYSA-N 198.269 2.449 0 40 AEAB in-vitro CC(C)Cc1ccc(CO)cc1 34330626 ZOMLPKKJTRFTEU-UHFFFAOYSA-N 164.248 2.377 0 40 AEAB C[C@H](c1ccccc1)N1CC=CC1=O 34568115 MIXFAEPWCWRDBG-SNVBAGLBSA-N 187.242 2.146 0 40 AEAB CC[C@H](C)NC(=O)CCc1ccco1 36140135 INGTYQTUNQBGJZ-VIFPVBQESA-N 195.262 2.127 0 40 AEAB CNc1ccc2ncsc2c1 39116193 WKOVHZDMEIGOEL-UHFFFAOYSA-N 164.233 2.338 0 40 AEAB Cc1ccnc(-c2ccc(N)cc2)n1 39121255 BTZGFOODEXURGK-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB in-vitro Oc1ccc(Cc2cccnc2)cc1 39474628 ZUZPNKACINPWQR-UHFFFAOYSA-N 185.226 2.378 0 40 AEAB Nc1nc(Cl)c(Cl)nc1Cl 39614280 NRDPLJROSGVEDO-UHFFFAOYSA-N 198.440 2.019 0 40 AEAB in-vitro Cc1nnc(-c2ccccc2F)o1 59488126 PWMZJXPHADCOBS-UHFFFAOYSA-N 178.166 2.184 0 40 AEAB in-vitro Cc1cc(NC2CC2)ncc1[C@H](C)O 72223811 PNTBQXXBPYKCMA-QMMMGPOBSA-N 192.262 2.018 0 40 AEAB c1ccc2c(c1)CCC[C@]21CCN1 84178801 RGNDCXKQSKQYDB-LBPRGKRZSA-N 173.259 2.212 0 40 AEAB COc1cc([C@H](C)O)ccc1Cl 86698542 CIYGEXKRGLWWAO-LURJTMIESA-N 186.638 2.402 0 40 AEAB COc1cc(CN)cc2ccccc12 96527823 MVSIPTYMTCLWAS-UHFFFAOYSA-N 187.242 2.307 0 40 AEAB COc1ccccc1[C@@H]1C[C@@H]1[C@H](C)N 108019056 JDWXHVHRWUWYGK-GDPRMGEGSA-N 191.274 2.146 0 40 AEAB CC[C@H](C)[C@H](C)N[C@H]1CCCC[C@H]1O 238853329 JCLVWJRVXOQGIT-FIQHERPVSA-N 199.338 2.314 0 40 AEAB Fc1cccc(-c2csnn2)c1 253578355 YFVJKCUCGZVNHE-UHFFFAOYSA-N 180.207 2.344 0 40 AEAB CCOc1ncnc2ccccc12 343321 KHYIWRGNPLBXDS-UHFFFAOYSA-N 174.203 2.029 0 40 AEAB in-vitro O[C@H]1c2ccccc2-c2ncccc21 1391244 VWRNHLXZVTVMCH-LBPRGKRZSA-N 183.210 2.144 0 40 AEAB Cc1cccc(P(C)(C)=O)c1 3165259 AEEUTMPWGGHJLP-UHFFFAOYSA-N 168.176 2.243 0 40 AEAB CNCc1ccccc1-c1cccnc1 4277380 HEJTYMMYWPZKIZ-UHFFFAOYSA-N 198.269 2.468 0 40 AEAB CCCC(=O)Nc1ccc(N)c(C)c1 8703480 RIALDPWDSUPBOK-UHFFFAOYSA-N 192.262 2.316 0 40 AEAB CCOc1ccccc1CC(C)=O 11803487 SZUQDBHGFMNIRL-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB in-vitro O=C1[C@H]2C=CC=C[C@@H]1[C@H]1C=CC=C[C@@H]21 17004019 ODYPPHQNEWLUFF-IWDIQUIJSA-N 184.238 2.286 0 40 AEAB COc1cccc2c1OCCCC2=O 34338443 OOANXHDARKDPIG-UHFFFAOYSA-N 192.214 2.051 0 40 AEAB in-vitro Cc1cc(C)cc(C[C@H](C)N)c1 38077371 GQTBQUZZFQMYHK-JTQLQIEISA-N 163.264 2.193 0 40 AEAB in-vitro CC(=O)OCc1cc2ccccc2[nH]1 39208098 QGCMSGQCZONNJU-UHFFFAOYSA-N 189.214 2.231 0 40 AEAB in-vitro COC(=O)c1ccc2cccnc2c1 39246062 ZTZCGCCFJZVRTO-UHFFFAOYSA-N 187.198 2.021 0 40 AEAB Brc1cccc2ccnn12 40448840 XVUCNKOQDLZUQY-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB in-vitro CC(C)(Cc1ccccc1F)C(=O)O 41207262 OVMMITMOTOQGOU-UHFFFAOYSA-N 196.221 2.479 0 40 AEAB CCOC(OCC)[C@H]1C2C[C@@H]3C1[C@@H]3C2 43503251 QRVRPEUGFRITMJ-OIYZBFHHSA-N 196.290 2.288 0 40 AEAB Cc1ccc([C@]2(C)CCNC2)cc1 51955273 FMQKRXSGCSHUJG-GFCCVEGCSA-N 175.275 2.246 0 40 AEAB in-vitro Cc1cnc(Cl)nc1NC(C)C 79418868 LZEFFXTZUNRUKJ-UHFFFAOYSA-N 185.658 2.259 0 40 AEAB CSc1ccc(C2CNC2)cc1 83265372 QILZGOBZWRDVSY-UHFFFAOYSA-N 179.288 2.095 0 40 AEAB Cc1ccc(F)cc1C[C@@H](C)O 96543448 LGRJSFVTCLTHAG-MRVPVSSYSA-N 168.211 2.057 0 40 AEAB CC(C)[C@H](F)[C@@H]1CCCCN1 107273028 IHJCSGGPIRLABR-IUCAKERBSA-N 159.248 2.123 0 40 AEAB OCCc1ccc(-c2cccnc2)cc1 115318205 FXUOPDSNIRJPGU-UHFFFAOYSA-N 199.253 2.283 0 40 AEAB CCC[C@H](CN)C1CCC1 161492826 SVAMWNRUIUVYNV-SECBINFHSA-N 141.258 2.162 0 40 AEAB CC(=O)c1cccnc1C(F)F 212461654 LWOMSNJJOCSPRJ-UHFFFAOYSA-N 171.146 2.222 0 40 AEAB C[C@@H]1OC(Cc2ccccc2)O[C@H]1C 1622034 VMVFTCHLZRRVDJ-UWVGGRQHSA-N 192.258 2.379 0 40 AEAB endogenous,world CC(C)[N+]1=C[C@H](C)C[C@@H](C)C1 1662141 BVPJYBCWMBWRIH-NXEZZACHSA-N 154.277 2.154 0 40 AEAB C/C=C/c1cc(OC)c2c(c1)OCO2 2566085 DHUZAAUGHUHIDS-ONEGZZNKSA-N 192.214 2.457 0 40 AEAB endogenous,in-man Cc1ccc(O)c(N=O)c1 4962073 XVFHRDNVLAPOCH-UHFFFAOYSA-N 137.138 2.099 0 40 AEAB C/C(=C\C(=O)O)c1cccs1 11628498 IYBNJQNUHCXDFR-AATRIKPKSA-N 168.217 2.236 0 40 AEAB COc1ccc2c(c1)C=CC2 16083249 JKUYMLAKNNWKGZ-UHFFFAOYSA-N 146.189 2.265 0 40 AEAB CC(=O)Nc1cccc2c1NCCC2 19263449 KTHDNHNPVDWPBW-UHFFFAOYSA-N 190.246 2.003 0 40 AEAB in-vitro COc1ccc([C@H]2CCC(=O)O2)cc1 19927097 CEEZYDZJAVPUOA-SNVBAGLBSA-N 192.214 2.073 0 40 AEAB CCCO[C@@H](C(=O)O)c1ccccc1 37024531 SYVQJLVWLPTGJH-SNVBAGLBSA-N 194.230 2.239 0 40 AEAB NC1(/C=C/c2ccccc2)CC1 38312242 SRQFAPCKOFPXIZ-VOTSOKGWSA-N 159.232 2.191 0 40 AEAB CCc1ccc(CC)c(CN)c1 70006708 RIZUOURRMYZUIF-UHFFFAOYSA-N 163.264 2.270 0 40 AEAB CC(C)C[C@H]1C[C@H](OC(C)C)CN1 217856544 DOVIKHWEPMKAFB-QWRGUYRKSA-N 185.311 2.188 0 40 AEAB CCCCNc1c(C)cnn1CCF 256053263 QTOGNWKONZAFNY-UHFFFAOYSA-N 199.273 2.373 0 40 AEAB c1ccc(OC[C@H]2CCCOC2)cc1 336126425 SNOMCMVYBUAPGD-NSHDSACASA-N 192.258 2.492 0 40 AEAB Cc1cc2[nH]nc(-c3ccccc3)n2n1 134686 RZEUTPUUHYBYSM-UHFFFAOYSA-N 198.229 2.033 0 40 AEAB CCCCNCCc1ccccn1 1675448 YQYQAPCJXPYSBH-UHFFFAOYSA-N 178.279 2.014 0 40 AEAB CSc1ccc(OC(C)=O)cc1 1761523 SYALUPHWPQJTEM-UHFFFAOYSA-N 182.244 2.334 0 40 AEAB Cc1cc2c(cn1)CCCC2 3848051 MTUHWXIFEMXXAZ-UHFFFAOYSA-N 147.221 2.269 0 40 AEAB COc1ccc(C2(CN)CCC2)cc1 11848926 UPZJUNZCLDSSFX-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB in-vitro Cc1cc(Cl)nc2nn(C)c(C)c12 12399007 BQURHIRSGPHTCB-UHFFFAOYSA-N 195.653 2.239 0 40 AEAB O[C@H]1CCC[C@@H]1c1cccs1 15440799 GUBQGUSVCPDJAV-YUMQZZPRSA-N 168.261 2.377 0 40 AEAB O=c1cccc(CCc2ccccc2)[nH]1 17020208 QVVAFORPCRLXIN-UHFFFAOYSA-N 199.253 2.160 0 40 AEAB CC[C@H](NCCOC)c1ccccc1 19881290 OZQABAIYCBVBFU-LBPRGKRZSA-N 193.290 2.374 0 40 AEAB CCn1cc(NCCC(C)C)cn1 35780869 NGWZADATXSFYIA-UHFFFAOYSA-N 181.283 2.361 0 40 AEAB COc1ncc(C(F)(F)F)cc1C 38266509 HHAJNKAHNTVZJD-UHFFFAOYSA-N 191.152 2.417 0 40 AEAB CC(C)c1ccncc1C=O 39061880 PUQKHMLOCYESRV-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB CC(C)Oc1cccc(F)n1 40711329 JTFPFWKXGPELTL-UHFFFAOYSA-N 155.172 2.008 0 40 AEAB in-vitro Fc1ccc([C@H]2NCCS2)cc1 52537784 SPVFGDPOEAQORJ-VIFPVBQESA-N 183.251 2.161 0 40 AEAB in-vitro COc1ccc(C2CC(=O)C2)cc1 72266315 LXEFTIJELDKOQB-UHFFFAOYSA-N 176.215 2.142 0 40 AEAB CC(C)c1cnc(C=O)s1 95348305 FKHGFEJAXQPDRY-UHFFFAOYSA-N 155.222 2.079 0 40 AEAB in-vitro C[C@H](N)[C@@H]1C[C@H]1c1ccccc1 145982688 VDXNKYRHOGJFPI-LSJOCFKGSA-N 161.248 2.137 0 40 AEAB in-vitro FC(F)(F)[C@@H]1CCc2cnoc2C1 575425637 VPOMUFWZFGGBOD-ZCFIWIBFSA-N 191.152 2.342 0 40 AEAB CCNC(=O)C[C@@H](C)c1ccccc1 1457052 MISJXJUQPKOASY-SNVBAGLBSA-N 191.274 2.316 0 40 AEAB CC(C)C[C@]1(C)OC[C@@H](C)O1 1672374 MGSKUXCHQQINQP-RKDXNWHRSA-N 158.241 2.184 0 40 AEAB CC(=O)CC(=O)O[C@@H]1CCCC[C@@H]1C 1684773 AENUDRNWCQJABE-WCBMZHEXSA-N 198.262 2.087 0 40 AEAB CCCCC(=O)N(CC)CC 1726960 YDNGWBPWLNQCSF-UHFFFAOYSA-N 157.257 2.045 0 40 AEAB COc1ccc(C)cc1/C=C/C(=O)O 4207119 JYHRDALEIAZLHY-GQCTYLIASA-N 192.214 2.101 0 40 AEAB in-vitro COC(=O)c1scc(C)c1[N+]#N 5423234 GDEFQFSYWCUTRY-UHFFFAOYSA-N 183.212 2.328 0 40 AEAB CNCc1cc(F)cc(Cl)c1 6481826 UXCAGNGRRXUUOK-UHFFFAOYSA-N 173.618 2.199 0 40 AEAB CCCCN1CCc2ccc(N)cc21 19875157 KXVGOCNJGSJIGK-UHFFFAOYSA-N 190.290 2.431 0 40 AEAB in-vitro COc1ccccc1[C@H](C)CC(=O)O 20259991 UKDWWUNLNDAURT-MRVPVSSYSA-N 194.230 2.273 0 40 AEAB in-vitro CC1(C)C[C@H](N)c2cc(F)ccc2O1 21987214 LLWCBPNSRBRTGN-VIFPVBQESA-N 195.237 2.387 0 40 AEAB Oc1nc(-c2ccccc2Cl)no1 37926824 KICRLMZFAZGWTM-UHFFFAOYSA-N 196.593 2.096 0 40 AEAB in-vitro Cc1oc2ccccc2c1CO 39136407 IXYAPYNZZPHJMW-UHFFFAOYSA-N 162.188 2.234 0 40 AEAB in-vitro C[C@@H](CCc1ccccc1F)C(=O)O 41207255 PPQFXDWCDQTRGF-QMMMGPOBSA-N 196.221 2.479 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@H]2CO)cc1 70452910 CWMCGMSXNIYQJJ-WDEREUQCSA-N 162.232 2.091 0 40 AEAB CCC[C@@H]1CCC[C@H](O)C1 70774140 FVBXFGIVCJUGEG-BDAKNGLRSA-N 142.242 2.338 0 40 AEAB F[C@H]1CCC[C@@H]1Nc1ccccn1 585297915 MEEGZJLHSWLULV-IUCAKERBSA-N 180.226 2.384 0 40 AEAB CC[C@H](C)C(=O)Nc1ccccc1O 365260 NMFURBJQFYOIKX-QMMMGPOBSA-N 193.246 2.377 0 40 AEAB CC[C@@H](C(=O)O)C(C)(C)C 1571179 SGPSHLUFQAXIAO-LURJTMIESA-N 144.214 2.143 0 40 AEAB NCCc1csc2ccccc12 2019119 YWXDBWNXMZHMFX-UHFFFAOYSA-N 177.272 2.403 0 40 AEAB in-vitro OCCc1ccc(F)cc1Cl 2570120 YCVGKJHWBFKWKW-UHFFFAOYSA-N 174.602 2.014 0 40 AEAB CC[C@@]1(O)CCCC[C@H]1C 5954870 YIXMIPVWEWDXSJ-RKDXNWHRSA-N 142.242 2.338 0 40 AEAB COc1cc2ccn(C)c2cc1OC 8417825 UGGYISXGQOZSJC-UHFFFAOYSA-N 191.230 2.196 0 40 AEAB CCOC(=O)c1cc(F)ccc1OC 15446174 FHVMTODTSCUSCJ-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB in-vitro N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1 19421877 JMAZFLXMFDYVDN-MNOVXSKESA-N 195.237 2.005 0 40 AEAB in-vitro CCc1ccc([C@H]2C[C@@H]2N)cc1 32006066 VMADEOCZHZVLMV-MNOVXSKESA-N 161.248 2.064 0 40 AEAB O=C1[C@H]2CC[C@@H]1c1ccccc12 32158851 NBMWNWXUHOADTD-AOOOYVTPSA-N 158.200 2.230 0 40 AEAB CCC(C)(C)NC(=O)c1ccccn1 32666436 CPIMBSIVCZRRGY-UHFFFAOYSA-N 192.262 2.000 0 40 AEAB O[C@@H]1CCCC[C@@H]1NC1CCCCC1 37490597 TYGHMBIHLZRATP-NWDGAFQWSA-N 197.322 2.212 0 40 AEAB C=CC(=O)N(C)[C@H]1CCCC[C@@H]1C 37830159 KWBIWTJWHDBCKF-UWVGGRQHSA-N 181.279 2.210 0 40 AEAB CC(=O)N1C[C@H](C)Cc2ccccc21 39126482 VSGZAZYXPQOPLI-SECBINFHSA-N 189.258 2.232 0 40 AEAB CC(=O)Cc1cccc(F)c1F 43502001 ZRFCZBGMTPOGIM-UHFFFAOYSA-N 170.158 2.096 0 40 AEAB in-vitro CC(C)CNCCC1CC1 49730500 YKWMKJOFZQQFOT-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB CCC1(CC(=O)O)CCC1 97436602 FOYRXJTWZGVPFY-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB N[C@H]1CCc2c1cc(F)c(F)c2F 104491462 JOPSVKRIFHMXHN-ZETCQYMHSA-N 187.164 2.050 0 40 AEAB CC(C)OC1CCC(C(=O)O)CC1 107172995 QNCAUDDXPCGFLZ-UHFFFAOYSA-N 186.251 2.055 0 40 AEAB Cc1cccc2ncc(C(=O)O)cc12 143143452 GZWILZHJJPXANM-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB Cc1cccc2cc(N)ncc12 199808858 MFIOINHITPPEMH-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB O=C(O)C1C[C@@H]2CCC[C@@H](C1)C2F 225799141 ZOQWICSQFBNQCU-MSIFESELSA-N 186.226 2.235 0 40 AEAB COc1ccc(O)c(C(F)F)c1F 575629206 MLAADGVBWILCGW-UHFFFAOYSA-N 192.136 2.478 0 40 AEAB FC1(F)CN(Cc2ccsc2)C1 585380705 UQLAUELPEAHQCN-UHFFFAOYSA-N 189.230 2.199 0 40 AEAB CCNC[C@@H](C)c1ccccc1 2599327 YRJYTEMOKSUBHJ-SNVBAGLBSA-N 163.264 2.400 0 40 AEAB Clc1ccnc([C@@H]2CCCN2)c1 3732511 VLEJSEDGAYEPST-QMMMGPOBSA-N 182.654 2.160 0 40 AEAB C[C@H]1C[C@H]1c1ccco1 4218795 FKLFCFZEGVKNCT-NKWVEPMBSA-N 122.167 2.403 0 40 AEAB in-vitro CCOc1cccc(OC)c1 5863647 SHVXEVZVJAOTNM-UHFFFAOYSA-N 152.193 2.094 0 40 AEAB Nc1cccnc1Nc1ccccc1 6737566 OLQLKEGDKARDNO-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB CC[C@H]1CC[C@@H](CC)C1O 17147891 HHEOJCPIEOFCDC-JVHMLUBASA-N 142.242 2.194 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2[C@@H](C)O)cc1 34702399 ZLPZLCQXJTVCKY-USWWRNFRSA-N 176.259 2.479 0 40 AEAB Fc1cnc(Br)cc1F 35569827 PPNCLKCCOACQRA-UHFFFAOYSA-N 193.978 2.122 0 40 AEAB CC(C)CNc1cncc(Cl)n1 38865871 FECYIZSEVLCHGW-UHFFFAOYSA-N 185.658 2.198 0 40 AEAB in-vitro Fc1cnc2cc(Cl)ccc2n1 38973594 SFIATPSOMBFTQR-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB CC[C@H](C)n1nc(C)c(C(=O)O)c1C 40930692 QVAIRZAEYQLBRJ-LURJTMIESA-N 196.250 2.169 0 40 AEAB CC(C)CNC(=N)c1ccccc1 59925805 ZLZQKGVIRGEDKL-UHFFFAOYSA-N 176.263 2.258 0 40 AEAB CCc1ccc([C@H](CNC)OC)cc1 62711518 FQESPECHMHSJFP-LBPRGKRZSA-N 193.290 2.156 0 40 AEAB OC[C@H]1C[C@H]1c1cccc(Cl)c1 70452814 ZGRMQXFZBSCHKQ-SCZZXKLOSA-N 182.650 2.436 0 40 AEAB NC[C@@H]1CC[C@@H]1c1ccccc1 84252053 JTSHFZDOMOCTGE-WDEREUQCSA-N 161.248 2.139 0 40 AEAB CC[C@H](C)Cn1ccc(C=O)c1 85580686 NDENYVPZJXSWAT-VIFPVBQESA-N 165.236 2.347 0 40 AEAB CCN1CCC[C@@H]1CN[C@H](C)C(C)C 101574199 ZEKHBDFXKNSITN-VXGBXAGGSA-N 198.354 2.105 0 40 AEAB OC[C@@H](CC(F)(F)F)C(F)(F)F 104505534 BMCZIDHFVZJITJ-GSVOUGTGSA-N 196.090 2.110 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]2CO 136979192 LCVINNKALBVAIH-XKSSXDPKSA-N 154.253 2.051 0 40 AEAB CCCCc1ccc(C=O)n1C 226026344 OFZWJXCXOJGCIX-UHFFFAOYSA-N 165.236 2.180 0 40 AEAB c1cc2c3c(c1)ccc[n+]3CCS2 78731 GWNVTNJAVGINAF-UHFFFAOYSA-N 188.275 2.233 0 40 AEAB CCN(CC)C(=O)c1cccs1 573324 WCCLKHNWHBFKDF-UHFFFAOYSA-N 183.276 2.230 0 40 AEAB CCC(=O)CC(C)(C)C 1587681 BARYVXFFVQIMLI-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB C/C=C/C(=O)OCc1ccccc1 1684871 NCPTYZLUYHXITE-QHHAFSJGSA-N 176.215 2.306 0 40 AEAB C[C@H]1C[C@H](C)CC[C@@]1(C)CO 2145096 REGYHIGUVRNVAW-UTLUCORTSA-N 156.269 2.441 0 40 AEAB CCO[C@H](C)[C@@H](O)C[C@H]1C=CCC1 5031476 QUQRWZAIMARMQA-VWYCJHECSA-N 184.279 2.129 0 40 AEAB CC[C@@H](C)NC(=O)c1occc1C 32784324 CRSHBCQOILSACA-MRVPVSSYSA-N 181.235 2.116 0 40 AEAB CCOc1ccc([C@H](C)O)cc1OC 35626472 ZVNAREYEWGELKS-QMMMGPOBSA-N 196.246 2.147 0 40 AEAB Fc1cccc(Cn2cccn2)c1 41367056 FQUJHXWWIJLSED-UHFFFAOYSA-N 176.194 2.071 0 40 AEAB C[C@@H]1CCC[C@H]([C@@H](C)N)C1 44980766 DJOVWJMYDZPCSB-HLTSFMKQSA-N 141.258 2.160 0 40 AEAB C[C@@H](O)Cc1c(F)cccc1Cl 49346899 HZWPYZPSYBNQIL-ZCFIWIBFSA-N 188.629 2.402 0 40 AEAB Cc1cc(CCC(=O)O)c(C)s1 49685273 ZCRYXIKBRYFHLM-UHFFFAOYSA-N 184.260 2.382 0 40 AEAB CCc1ccc(C(C)(C)O)cc1 50014062 OWFMATBOEUOZNJ-UHFFFAOYSA-N 164.248 2.476 0 40 AEAB C1=CC[C@@]2(CC1)CCCNC2 68591789 OLDQPXDXLMZREX-SNVBAGLBSA-N 151.253 2.096 0 40 AEAB in-vitro Cc1cnccc1[C@H]1CCCN1C 72219500 BDZMYRPRYKWNDX-LLVKDONJSA-N 176.263 2.157 0 40 AEAB CN1CCCC[C@@H]1c1ccoc1 72221610 KADSEXWRKRGPKC-SNVBAGLBSA-N 165.236 2.436 0 40 AEAB C[C@@H]1CC(C)(C)CC[C@@H]1N 72309479 UGNHWQCRWIYFFU-SFYZADRCSA-N 141.258 2.160 0 40 AEAB in-vitro FC(F)c1cc(Cl)ncn1 95803704 BCHVKKJYBOONJO-UHFFFAOYSA-N 164.542 2.068 0 40 AEAB CCN[C@@H](C)CSC(F)(F)F 95918297 VMJKFJWULVDDTQ-YFKPBYRVSA-N 187.230 2.237 0 40 AEAB Fc1ccc([C@@H]2CCCCN2)nc1 96554639 OQMODSUFIXKLFV-VIFPVBQESA-N 180.226 2.035 0 40 AEAB c1ccc2c(-n3ccnc3)ccnc2c1 104289595 HJQXTQLCANBFME-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB CC1(C)Cc2ccccc2[C@@H]1N 107400717 AMXLKYKDVPIGTQ-JTQLQIEISA-N 161.248 2.269 0 40 AEAB N#CC1(c2ncc(Cl)cc2F)CC1 148663716 QNUQTVKDAFKWMP-UHFFFAOYSA-N 196.612 2.429 0 40 AEAB NC[C@H]1CCC[C@H](OC(F)(F)F)C1 953075479 JQJPUXVNCARTEE-BQBZGAKWSA-N 197.200 2.040 0 40 AEAB Nc1c(-c2ccco2)nc2ccccn12 1029985 QCRHHPVVTXYCGI-UHFFFAOYSA-N 199.213 2.177 0 40 AEAB in-vitro O=C(c1ccccc1F)C1CC1 2514284 QUTQPZKZGGQBET-UHFFFAOYSA-N 164.179 2.418 0 40 AEAB COc1cc(C)c([C@H](C)N)cc1OC 3705557 UFNNTVUTJZZQGV-QMMMGPOBSA-N 195.262 2.032 0 40 AEAB in-vitro CC1=CC[C@@H](C(C)C)C[C@@H]1O 4800560 FZXLDENMTYEVAD-ZJUUUORDSA-N 154.253 2.360 0 40 AEAB O=C(O)C1=CCCCCCC1 5029928 VHXADKWNENAESO-UHFFFAOYSA-N 154.209 2.352 0 40 AEAB Cc1ccc(C[C@@H](C)CN)cc1 11974935 RJGRLROVPVSGHK-SNVBAGLBSA-N 163.264 2.132 0 40 AEAB O=C(NC1CCCCC1)NC1CCC1 13331739 AJVPXBUJAUZKQI-UHFFFAOYSA-N 196.294 2.171 0 40 AEAB CCc1nc(C)c(CC)nc1C 13458468 WOKWCTYNOKUPRA-UHFFFAOYSA-N 164.252 2.218 0 40 AEAB endogenous,in-man COc1cccc([C@H]2C[C@@H]2[C@@H](C)N)c1 20392287 XCWKUMHYYMEJEJ-GGZOMVNGSA-N 191.274 2.146 0 40 AEAB CCC(=O)Nc1nc(C2CC2)cs1 32800706 MPKSWFREVIUNJW-UHFFFAOYSA-N 196.275 2.369 0 40 AEAB CC[C@H](O)c1ccc(OC)c(F)c1 36156446 QLBLYVMZUXIIGE-VIFPVBQESA-N 184.210 2.278 0 40 AEAB CC(C)CNc1ccc(F)cn1 41045290 OJQNSZZMSXPOCT-UHFFFAOYSA-N 168.215 2.289 0 40 AEAB Cc1nc(C(C)(C)C)c(C(=O)O)s1 41209897 VQSOFWQCQJAHFW-UHFFFAOYSA-N 199.275 2.447 0 40 AEAB C/C=C\CCCC(=O)OCC 43875660 MEGYTFAGBJUWGO-HYXAFXHYSA-N 156.225 2.296 0 40 AEAB CCCNCc1cn(CCC)nc1C 70631372 YPEFOBBXDDADEW-UHFFFAOYSA-N 195.310 2.101 0 40 AEAB C/C=C\C=C\C 72099260 APPOKADJQUIAHP-CIIODKQPSA-N 82.146 2.139 0 40 AEAB CC1(C)CCc2cc(N)ccc21 75545040 NVASOICKQAPPBU-UHFFFAOYSA-N 161.248 2.493 0 40 AEAB CC(C)CC1CC(C(=O)O)C1 83962665 VNNTXZNXYHHQGY-UHFFFAOYSA-N 156.225 2.143 0 40 AEAB NC12CCC3C[C@H](C[C@@H](C3)C1)C2 100067741 YIMVAVCBOZTFKH-WYNUPADASA-N 165.280 2.304 0 40 AEAB CCCCNc1nn(CCF)cc1C 256054052 UTOAURSXYAKPQD-UHFFFAOYSA-N 199.273 2.373 0 40 AEAB CC(C)=CCC[C@@H](C)CO 2045090 WFZFXUZFKAOTRR-SECBINFHSA-N 142.242 2.361 0 40 AEAB in-vitro CCOC(=O)c1cc(C)c(N)c(C)c1 3638960 GEMKGDSDLYAIRK-UHFFFAOYSA-N 193.246 2.062 0 40 AEAB Nc1nc2ccc(S)cc2s1 6567534 FJPCGRWFXJAOOH-UHFFFAOYSA-N 182.273 2.167 0 40 AEAB Clc1ccccc1[C@@]12CNC[C@@H]1C2 27551917 JADNXVNMVPSASU-KWQFWETISA-N 193.677 2.201 0 40 AEAB in-vitro CC(C)Cc1cccc(N)c1 32005611 JSOMPMRZESLPSM-UHFFFAOYSA-N 149.237 2.467 0 40 AEAB in-vitro CCOc1cccc(C)c1C(=O)O 34068292 XBXXGQXDDJKDSV-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB CN(CCC(=O)O)C1CCCCCC1 35175689 OFMMEOCSEDVDMU-UHFFFAOYSA-N 199.294 2.116 0 40 AEAB OCCCCc1c[nH]c2ccccc12 38325130 IGLKHWVIJCQODS-UHFFFAOYSA-N 189.258 2.483 0 40 AEAB CCCC(=S)OCC 39038088 RORXPBSQGSNAIO-UHFFFAOYSA-N 132.228 2.150 0 40 AEAB C[C@@H]1NCC[C@@H]1c1ccc(F)c(F)c1 51953951 OTMSVRWOJMNAQZ-CBAPKCEASA-N 197.228 2.430 0 40 AEAB C[C@@H](O)CCc1c[nH]c2ccccc12 72210218 RWLPLBXGOXBTLR-SECBINFHSA-N 189.258 2.481 0 40 AEAB CC[C@H](N)c1cnc(S)c(C)c1 72222747 OSUOBJVSOGMEJV-QMMMGPOBSA-N 182.292 2.089 0 40 AEAB c1ccc(O[C@H]2CCCNCC2)cc1 76635207 HLVVZNUEBPUOMS-LBPRGKRZSA-N 191.274 2.208 0 40 AEAB CC(C)(O)c1cc(F)c(F)c(F)c1 95739206 MCNJLVNFJYODKF-UHFFFAOYSA-N 190.164 2.331 0 40 AEAB Oc1ccc(F)c(OC(F)F)c1 114967704 GETDVQLWVOBYIJ-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB C[C@H](O)c1cccc(C(F)(F)F)n1 218993236 RKWWXCVMKXCMKZ-YFKPBYRVSA-N 191.152 2.154 0 40 AEAB Cc1ccncc1C1=NCCCC1 18649 AOBFOCAVYLBMCP-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB CCN[C@H](CC1CCCCC1)C(=O)O 1724688 ALFYXJLFBFNEHE-SNVBAGLBSA-N 199.294 2.020 0 40 AEAB CC(C)C(=O)CCCCCC(=O)O 2579876 LMOREHIFXCGWCA-UHFFFAOYSA-N 186.251 2.247 0 40 AEAB C[C@@H]1CCCC(=O)CC1 5763539 WXVNSHRGPVHBPD-SSDOTTSWSA-N 126.199 2.156 0 40 AEAB N[C@@H]1CCCc2ccc(F)cc21 8699639 ZUUYTHBAQDOFSC-SNVBAGLBSA-N 165.211 2.162 0 40 AEAB in-vitro C[C@@H](N)CCc1cccs1 11631299 MIHAZAIACBAVCI-SSDOTTSWSA-N 155.266 2.028 0 40 AEAB Cc1cccc(OCCC(=O)O)c1C 11953600 SALJXEHFNSBCNF-UHFFFAOYSA-N 194.230 2.157 0 40 AEAB in-vitro Clc1ccc2c(c1)[C@@H]1O[C@@H]1C2 19796219 FXFBGEDPBBRUFN-BDAKNGLRSA-N 166.607 2.336 0 40 AEAB in-vitro C=CC(=O)N1CC[C@@H]2CCCC[C@H]2C1 36334924 CHSMIYCMKWULLX-QWRGUYRKSA-N 193.290 2.211 0 40 AEAB Oc1cc2c(cc1F)CCC2 39125501 BKRPFPRKAMQQCW-UHFFFAOYSA-N 152.168 2.020 0 40 AEAB CCC(=O)c1ccnc(Cl)c1 39407667 GHONLVKPBHGMJH-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB in-vitro OC1(C(F)(F)F)CCCCC1 43367785 WUVULQQNELULBI-UHFFFAOYSA-N 168.158 2.244 0 40 AEAB in-vitro C[C@H](O)[C@H]1C[C@@H]1c1ccc(F)cc1F 62713999 JYBMGPAFOYLXTI-WQGWLQIFSA-N 198.212 2.449 0 40 AEAB C[C@@H]1C[C@H](C(=O)O)c2ccccc2N1 71790917 MMQKHHBIFYTAAN-APPZFPTMSA-N 191.230 2.059 0 40 AEAB CCCC(=O)C1CCC1 83120235 JIZIPGBXEFEOCT-UHFFFAOYSA-N 126.199 2.156 0 40 AEAB CCOC(=O)C1(C)[C@H]2CCCC[C@H]21 162320 LFYADSLAAFJZRH-SLHIUPAKSA-N 182.263 2.376 0 40 AEAB C[C@@]12CCC(=O)C[C@@H]1CCCC2=O 1616185 ZJSVCHHHFPMBHS-GZMMTYOYSA-N 180.247 2.115 0 40 AEAB CC[C@H]1Cc2ccc(O)cc2C1=O 1668202 LXUUQDTXVUCHPV-ZETCQYMHSA-N 176.215 2.157 0 40 AEAB CCCCOc1ccc(Cl)nn1 1673304 JJJFYSURQUHJIQ-UHFFFAOYSA-N 186.642 2.309 0 40 AEAB CC[N+]1=N[C@@H]2CCC[C@H](C2)C1 1727847 YHIHIKUCURZGCF-RKDXNWHRSA-N 153.249 2.043 0 40 AEAB CC[C@H](C)[C@H]1CCCCN1 3734453 CGPFWODSWBWMPM-DTWKUNHWSA-N 141.258 2.175 0 40 AEAB in-vitro C/C=C\C(=O)OC1CCCC1 8614334 WDNCEPPQUKCFBL-DJWKRKHSSA-N 154.209 2.048 0 40 AEAB C[C@@H]1CCC[C@]2(CCCO2)O1 14591113 XNNASGSBOJGKAZ-RKDXNWHRSA-N 156.225 2.082 0 40 AEAB CCNCc1ccc(C)cc1C 19510314 BPRBABXYKIGVLK-UHFFFAOYSA-N 163.264 2.413 0 40 AEAB COc1cccc(C(C)C)c1N 34115451 TUMJJUBLXRLUNC-UHFFFAOYSA-N 165.236 2.401 0 40 AEAB CC(C)CCC(CO)(CO)C(C)C 36404625 ZGHOZASFRNLRAS-UHFFFAOYSA-N 188.311 2.050 0 40 AEAB in-vitro CNc1cccc(C)c1F 36533407 DTUBDDHAZHNABD-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB N[C@@H]1C[C@@H]1c1ccccc1OC(F)F 37381248 MMHSOZJIUICMIQ-HTQZYQBOSA-N 199.200 2.103 0 40 AEAB Cc1n[nH]c2ccc(F)cc12 44713447 LIYPWDQJKOCVNN-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB CCCn1cc(Cl)c(C)n1 47474197 JKXDJRARLOKVFH-UHFFFAOYSA-N 158.632 2.255 0 40 AEAB COc1ccc(CC(C)(C)O)cc1F 57490422 SBMRTSKWXJVMPG-UHFFFAOYSA-N 198.237 2.148 0 40 AEAB CN[C@@H](C)/C=C/c1ccccc1F 70452926 VLNPKTKFAVTXGA-FLOXNTQESA-N 179.238 2.447 0 40 AEAB Cc1nc(Cl)ccc1[C@@H]1CCCN1 72217882 RPSUSCSTAJIDOD-VIFPVBQESA-N 196.681 2.468 0 40 AEAB Cc1ccccc1C1([C@@H](C)O)CC1 84333235 XZIOAVRZDABYJG-SNVBAGLBSA-N 176.259 2.407 0 40 AEAB FCCc1nc2ccccc2[nH]1 95215264 MDONFXFMRDEVOI-UHFFFAOYSA-N 164.183 2.075 0 40 AEAB CCCOc1cc(F)cc(CO)c1 95739745 QNBBPKXECSKKCJ-UHFFFAOYSA-N 184.210 2.107 0 40 AEAB Cc1ccc(C2(N)CC(F)C2)cc1 96509189 GPEQGXTUZHVFPD-UHFFFAOYSA-N 179.238 2.281 0 40 AEAB CC(C)CC1(N)CC(C)C1 96509256 LKIYVYWJJAVGMY-UHFFFAOYSA-N 141.258 2.160 0 40 AEAB CC(C)(C)C(=O)C12CC(C1)C2 196592620 LQNPYGRIODYGLH-UHFFFAOYSA-N 152.237 2.402 0 40 AEAB COc1cc(C(F)F)ccn1 205320084 NPKBAMYQOQCEBP-UHFFFAOYSA-N 159.135 2.028 0 40 AEAB Clc1cccc(-c2cn[nH]n2)c1 85654 VLAULFMSWJFSFA-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB CC[C@H](C)C(=O)Nc1ccc(C)cn1 365459 FCPZJFPKQFRZMU-VIFPVBQESA-N 192.262 2.375 0 40 AEAB C[C@@H]1CCC(C)(C)C1=O 1730112 KWJHOYYJYPCTBS-ZCFIWIBFSA-N 126.199 2.012 0 40 AEAB OC12CCCC(CCC1)C2 2243744 XHUCMLZPYDPQLE-UHFFFAOYSA-N 140.226 2.092 0 40 AEAB CC(=O)c1[nH]c2c(c1C)C(=O)CCC2 3901866 OKZILCKGZMBOBK-UHFFFAOYSA-N 191.230 2.045 0 40 AEAB CCOc1ccccc1C[C@H](C)CN 11975053 DJVQMFOLWWNOON-JTQLQIEISA-N 193.290 2.223 0 40 AEAB NC1(Cc2ccccc2Cl)CC1 16771328 BUVVLDWPDIYTTK-UHFFFAOYSA-N 181.666 2.374 0 40 AEAB Cc1cc(C)c2c(NN)ccnc2c1 19721936 HQJHROLHPABOFF-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB CC(C)Nc1ccc2c(c1)OCO2 19966293 TYCLZWSARRVFGY-UHFFFAOYSA-N 179.219 2.236 0 40 AEAB C[C@H](N)[C@H]1C[C@@H]1c1ccsc1 20594609 OKWLSGLYGFANEW-NBEYISGCSA-N 167.277 2.199 0 40 AEAB c1ccc(S[C@H]2CCNC2)cc1 36142126 IFSIBDBOTGJAFN-JTQLQIEISA-N 179.288 2.141 0 40 AEAB C[C@@H]1COc2c(ccc(F)c2F)N1 37597635 BVHSAZFNVBBGNX-RXMQYKEDSA-N 185.173 2.158 0 40 AEAB Cc1cc(NC2CCCC2)ncn1 40726984 HCQBQFUJCNZJAG-UHFFFAOYSA-N 177.251 2.140 0 40 AEAB Cc1cc(C)c(Cl)cn1 41124419 WWBKMXBBBWWMKT-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB O=Cc1cccc(F)c1OC(F)F 47203350 SDMYWJXFURSRNC-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB in-vitro Oc1ccccc1C(F)F 66309484 XSLLINTVUSKCGX-UHFFFAOYSA-N 144.120 2.330 0 40 AEAB Cn1nc(C#N)c2cc(Cl)ccc21 75086655 OKWDTFAPXSBKOL-UHFFFAOYSA-N 191.621 2.098 0 40 AEAB COc1c(C=O)ccc(C)c1Cl 75119321 GESLRSWJSRJAQH-UHFFFAOYSA-N 184.622 2.470 0 40 AEAB C[C@@H](O)c1ccc(C(F)(F)F)nc1 79035704 JGVSFNXTWYOUFV-RXMQYKEDSA-N 191.152 2.154 0 40 AEAB C1CCC2(CCCC2)CNC1 84234447 AYYZVVNDKLUTFW-UHFFFAOYSA-N 153.269 2.320 0 40 AEAB in-vitro Cc1ccc2ccc(C=O)nc2c1F 85399781 PGIDRHBUBWDWNJ-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB Cc1c(F)cc(C=O)cc1F 95095502 MLTPLXSUIQZOTN-UHFFFAOYSA-N 156.131 2.086 0 40 AEAB in-vitro c1ccc(C2CC3(CNC3)C2)cc1 96509197 BXMJOTVWOWIIOR-UHFFFAOYSA-N 173.259 2.154 0 40 AEAB O=C(O)[C@@H]1C[C@H]1c1cc(F)cc(F)c1 149286263 HTBFXVSSTRTNEA-DTWKUNHWSA-N 198.168 2.153 0 40 AEAB CCCn1cccc1[C@@H]1CCCN1 225307505 CXYRLFHMMYGCQC-JTQLQIEISA-N 178.279 2.323 0 40 AEAB CC(C)(C)[C@@H](O)C12CC(C1)C2 238146327 WAYNMPHDWHSQEB-CCNFQMFXSA-N 154.253 2.194 0 40 AEAB Cc1nsc(O[C@@H](C)C2CC2)n1 585651604 FPWMGOVQZKCOIC-YFKPBYRVSA-N 184.264 2.024 0 40 AEAB Cc1ccnc(O[C@@H]2CCSC2)c1 585654591 JJBXQJSDPQNXEU-SECBINFHSA-N 195.287 2.274 0 40 AEAB O=C(c1ccc2ccccc2c1)N1CC1 1574935 BRQKCXRFVLZIPZ-UHFFFAOYSA-N 197.237 2.296 0 40 AEAB CCCC[C@H](C)CC(=O)O 2526817 DVESMWJFKVAFSP-ZETCQYMHSA-N 144.214 2.287 0 40 AEAB in-vitro Cc1cc(F)cc(C)c1O 2540321 GNRDTVFZITZMFR-UHFFFAOYSA-N 140.157 2.148 0 40 AEAB Cc1cc(CO)cc(C)c1C 3122472 RUPONURESHSCBM-UHFFFAOYSA-N 150.221 2.104 0 40 AEAB CCCCCC(=O)NC(=O)CCCC 3164377 DMUXHIQOBUNZCG-UHFFFAOYSA-N 199.294 2.400 0 40 AEAB C[C@H](O)c1cc2ccccc2o1 4206370 SCLFEKBHGKCUPA-ZETCQYMHSA-N 162.188 2.486 0 40 AEAB in-vitro Oc1ccc2c(ccc3[nH]cnc32)c1 4715161 JXLYPMVAAWZRRJ-UHFFFAOYSA-N 184.198 2.422 0 40 AEAB CCC[C@@H]1CCCCN1C(=O)OC 4901239 HGSDQWNVTNZWTM-SECBINFHSA-N 185.267 2.407 0 40 AEAB COc1ccc([C@H](C)OC)cc1OC 6437366 NBDNNPPRXVKOJV-QMMMGPOBSA-N 196.246 2.411 0 40 AEAB Cc1[nH]c2ncnc(Cl)c2c1C 26636818 NVVPXBSOUBMECG-UHFFFAOYSA-N 181.626 2.228 0 40 AEAB in-vitro O=C1C[C@H]2C[C@@H]1c1ccccc12 32137348 MMDLBADSUSAPKF-GMSGAONNSA-N 158.200 2.230 0 40 AEAB COc1cc(C)cc(C)c1C=O 39429670 BWNVZMDZAKVBFZ-UHFFFAOYSA-N 164.204 2.125 0 40 AEAB Cc1ccc(N[C@H]2CCOC2)cc1 70964191 PVRZEELRKQXMCM-NSHDSACASA-N 177.247 2.196 0 40 AEAB CCCNc1cc(C)c(C=O)cn1 72223196 YBPIANILCUZQMQ-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB CC(C)CNCC1CC(C)C1 83158341 ISIAYAHWSVUGIF-UHFFFAOYSA-N 155.285 2.278 0 40 AEAB NC[C@H]1CC[C@@H]1c1ccccc1 84252050 JTSHFZDOMOCTGE-GHMZBOCLSA-N 161.248 2.139 0 40 AEAB O=C1CCOc2ccc3ncccc3c21 85399831 WCHUCTUXZYNJKJ-UHFFFAOYSA-N 199.209 2.200 0 40 AEAB CCCNCc1cccn1CCC 85583678 IOVBSYNHDBORTQ-UHFFFAOYSA-N 180.295 2.398 0 40 AEAB CCn1cnc2ccc(C)cc21 95924277 NSQUUOVCOIMGSP-UHFFFAOYSA-N 160.220 2.365 0 40 AEAB in-vitro CC(F)(F)COc1ccc(N)cc1 144789384 QIQQBYKRZLWSJW-UHFFFAOYSA-N 187.189 2.303 0 40 AEAB CC[C@@H](C)n1cccc1CNC 223689062 VFZWSRJLQJWYCV-SECBINFHSA-N 166.268 2.179 0 40 AEAB COCc1nn(C(F)F)cc1Cl 408715630 YBRGYWHXVYHCNE-UHFFFAOYSA-N 196.584 2.078 0 40 AEAB CC(F)(F)CNc1ccc(O)cc1 1083811828 WEMGKBXQLKMAIG-UHFFFAOYSA-N 187.189 2.459 0 40 AEAB CC1(C)C[C@@H](O)N=C1c1ccccc1 116027 ODBSLZVFGWJRFE-SNVBAGLBSA-N 189.258 2.224 0 40 AEAB C/C=C(\C(=O)O)c1ccccc1 136512 UBJNPHAYKBNFOC-MBXJOHMKSA-N 162.188 2.175 0 40 AEAB Cc1ccc(C(=O)C(F)F)cc1 1726704 RKOAJRSRPAQUFF-UHFFFAOYSA-N 170.158 2.443 0 40 AEAB CCCC1(C)CCNCC1 4744219 AOOLTHQOEOLAAP-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB Cc1ncccc1[C@@H]1CCCN1C 6389835 VNCAJINVSUVLQL-NSHDSACASA-N 176.263 2.157 0 40 AEAB in-vitro c1ccc2oc(N3CCCC3)nc2c1 12944849 ZOZNFQWFZUSPIX-UHFFFAOYSA-N 188.230 2.428 0 40 AEAB Nc1cccnc1OC1CCCCC1 19754167 XQNDUQYCYFNVSQ-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB C[C@@H]1Cc2cc(Cl)ccc2NC1=O 34501266 KZUUDKWKWNWYAX-ZCFIWIBFSA-N 195.649 2.471 0 40 AEAB O=C(O)c1cc(Cl)ccc1S 34581910 BRJPZCDOLGSYPS-UHFFFAOYSA-N 188.635 2.327 0 40 AEAB in-vitro COc1ccc2c(c1)CCNC2(C)C 38220831 MMVSUJVIRRTQSD-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB CC[C@H](O)Cc1sccc1C 58003731 OZMSUTZFTVOENH-QMMMGPOBSA-N 170.277 2.370 0 40 AEAB CC(=O)N1CCCC[C@@H]1c1ccco1 72221575 YGFUIDOHBBFKHX-SNVBAGLBSA-N 193.246 2.353 0 40 AEAB Oc1cccc(O[C@H]2CCCCO2)c1 82184953 GJUOPDUXKZYZLB-NSHDSACASA-N 194.230 2.298 0 40 AEAB Cc1n[nH]c(C)c1[C@H]1CCCCCN1 83279189 QWQQOCFYULMGMI-SNVBAGLBSA-N 193.294 2.231 0 40 AEAB in-vitro CC(C)(C)OC(=O)NC1CCC1 83502328 AVMSGZAJTMRNFS-UHFFFAOYSA-N 171.240 2.064 0 40 AEAB Cc1nsc(NC2CCCC2)n1 83647840 JBLDCIXELBSTHK-UHFFFAOYSA-N 183.280 2.201 0 40 AEAB CC(C)[C@H]1CNCCC12CCOCC2 86193344 JDRZZELGXYECEP-LLVKDONJSA-N 197.322 2.049 0 40 AEAB CC[C@@H](C)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102255072 JCYGPKMLSIBCRO-RCWTZXSCSA-N 193.290 2.113 0 40 AEAB CNCCC1CCC(F)(F)CC1 108291628 NOBJTMSESMWSRS-UHFFFAOYSA-N 177.238 2.421 0 40 AEAB C=Cc1ccc(NC(C)=O)cc1 3846747 NRMSDBSOGLOCJI-UHFFFAOYSA-N 161.204 2.288 0 40 AEAB CCOc1ccc(CC[C@@H](C)N)cc1 9280636 OSURPOXGUBEEER-SNVBAGLBSA-N 193.290 2.365 0 40 AEAB N[C@@H]1CCCC[C@H]1C(F)(F)F 12505615 KHKJUJGNSSJMED-PHDIDXHHSA-N 167.174 2.066 0 40 AEAB COC[C@@H](C)N[C@@H](C)c1ccc(C)o1 19904701 CUIGLCFHCNDRFF-SCZZXKLOSA-N 197.278 2.274 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1ccc(F)cc1 20392331 HDAPNNIUBGXYGN-WHGOUJPWSA-N 180.222 2.310 0 40 AEAB Cc1ccc2c(C)n[nH]c2c1 32189050 YELUYTLFUPWAIQ-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB CCc1ccc([C@@H]2C[C@H]2CN)cc1 41199259 ZFTAIGQLZUTXHM-RYUDHWBXSA-N 175.275 2.311 0 40 AEAB CN[C@@H](C)/C=C/c1cccc(F)c1 70453014 BXAIBTATHUILEA-UCUJLANTSA-N 179.238 2.447 0 40 AEAB Cc1cc(S)ncc1[C@H]1CCCN1 72218303 LXGQBUMTQMDGLB-SECBINFHSA-N 194.303 2.103 0 40 AEAB C[C@@H]1C(=O)C[C@H]1c1ccccc1 79106448 UTWMSGSDWZDPOM-WCBMZHEXSA-N 160.216 2.379 0 40 AEAB in-vitro O=c1[nH]cc(-c2ccc(Cl)cc2)[nH]1 82023780 JRRVFXLPNVPYDM-UHFFFAOYSA-N 194.621 2.023 0 40 AEAB C[C@H](N)c1cccc2cc[nH]c12 82850201 PFUMIOHIKRRVEE-ZETCQYMHSA-N 160.220 2.188 0 40 AEAB in-vitro CSc1ccc(F)c(O)c1 90411457 NKIANJBLUHNJPK-UHFFFAOYSA-N 158.197 2.253 0 40 AEAB FC(F)OCCC(F)(F)F 95917627 CBHFRMQTMWUHAI-UHFFFAOYSA-N 164.073 2.178 0 40 AEAB in-vitro N[C@@H]1CCC[C@H]1Nc1ccc(F)cc1 218681265 KSNUICORYKZWHA-GHMZBOCLSA-N 194.253 2.117 0 40 AEAB Cc1cnn(-c2nccc3occc23)c1 1775967557 WPLFCHMBGYHZHU-UHFFFAOYSA-N 199.213 2.322 0 40 AEAB CC1Cc2nc3ccccc3nc2C1 1587016 PWSDEQWIYBRPCU-UHFFFAOYSA-N 184.242 2.365 0 40 AEAB CC(=O)CCCCC/C=C/C(=O)O 2025444 INJRDZMWIAYEMM-SOFGYWHQSA-N 184.235 2.167 0 40 AEAB biogenic Cc1ccc([C@H](C)CO)cc1 6071095 CLFDIFDNDWRHJF-SECBINFHSA-N 150.221 2.091 0 40 AEAB endogenous,in-man CC(=O)Nc1cnc2ccccc2c1 11535816 VAECZJVLTOQMGP-UHFFFAOYSA-N 186.214 2.193 0 40 AEAB in-vitro CC(=O)[C@H]1C[C@H]1c1ccc(C)o1 34972963 LBSTUAAXJRDIMZ-RKDXNWHRSA-N 164.204 2.281 0 40 AEAB CC(C)CCC(=O)c1ncco1 43210540 NLBWULJUGUYPFQ-UHFFFAOYSA-N 167.208 2.294 0 40 AEAB Cc1cc(C)cc([C@H]2C[C@@H]2N)c1 43393045 RCCRLSSOEZSPAI-MNOVXSKESA-N 161.248 2.118 0 40 AEAB COCCNCc1cccc(C)c1C 48219006 YHNKTLHAATYNNF-UHFFFAOYSA-N 193.290 2.039 0 40 AEAB c1ccc(CS[C@@H]2CCNC2)cc1 51783938 JDWVEMOZJDTHCU-LLVKDONJSA-N 193.315 2.282 0 40 AEAB COC(=O)c1c(C)ccc(C)c1OC 57339702 KJGVKNZZYKEKMC-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB CCC[C@@H]1CCC[C@@H](O)C1 70774147 FVBXFGIVCJUGEG-RKDXNWHRSA-N 142.242 2.338 0 40 AEAB Oc1cc(-c2ccccc2F)no1 71976549 BURRRXNJYRQABR-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB CCOC(=O)Cc1csc(C)c1 83137714 JXBHLUBJEBFTIT-UHFFFAOYSA-N 184.260 2.162 0 40 AEAB in-vitro Oc1cc(O)c(Cl)c(O)c1Cl 96136804 OXFSQPNNFYAWJI-UHFFFAOYSA-N 195.001 2.110 0 40 AEAB CCN1CCC[C@@H]1CCCNC(C)C 218326587 ZQAVVEKDOZKOPT-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB O=C(O)C1CC(C2CCCC2)C1 1845029 KAGYGNAEIJEXGR-UHFFFAOYSA-N 168.236 2.287 0 40 AEAB CC[C@@H]1NCCc2cc(OC)ccc21 11598195 NKIYISHHCOUABG-LBPRGKRZSA-N 191.274 2.292 0 40 AEAB CN(C)C/C=C\c1ccccc1 17148642 SYUYXOYNRMMOGW-TWGQIWQCSA-N 161.248 2.261 0 40 AEAB CC(C)CCO[C@H]1CCCC[C@@H]1N 19393253 KWILWIZPUZMBKC-QWRGUYRKSA-N 185.311 2.319 0 40 AEAB C[C@@H]1CNCCc2ccc(F)cc21 28128226 TXVNTTRQUFIPMP-MRVPVSSYSA-N 179.238 2.075 0 40 AEAB COc1ncc(C(F)(F)F)cc1F 36047159 IHOIUDOVZDEYLS-UHFFFAOYSA-N 195.115 2.248 0 40 AEAB in-vitro COc1ccccc1C[C@@H](C)CCN 41206323 QQNDLGBVZDWNGR-JTQLQIEISA-N 193.290 2.223 0 40 AEAB CCOC(=O)C1(C(C)=O)CCCCC1 44201044 NJQOQWYCTZWWOT-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB C1CCC(NC2CCC2)CC1 44479836 DAEGQYXZXPYRLA-UHFFFAOYSA-N 153.269 2.461 0 40 AEAB O=Cc1cc2c(s1)CCC2 62351348 SQKWAPNHPFBDLA-UHFFFAOYSA-N 152.218 2.049 0 40 AEAB in-vitro COC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 102403404 ZLMBIBYKVIDMHO-ZYUZMQFOSA-N 197.278 2.167 0 40 AEAB COc1c(SC)ccnc1Cl 104506985 UDWKEOLAOHRAAI-UHFFFAOYSA-N 189.667 2.466 0 40 AEAB Cc1ccc(N[C@@H]2CCC[C@@H]2N)cc1 218875430 CFKISMIEFSOYHX-NWDGAFQWSA-N 190.290 2.287 0 40 AEAB Fc1ccc2c(c1)CCC[C@@]21CCN1 306145463 FXAQIFMZVPSUBA-GFCCVEGCSA-N 191.249 2.351 0 40 AEAB CCO[C@@H](C)[C@@H](O)C[C@H]1C=CCC1 5031473 QUQRWZAIMARMQA-DCAQKATOSA-N 184.279 2.129 0 40 AEAB CCCCN[C@H]1C=CCCC1 5552437 DONXITSEZSIQJU-JTQLQIEISA-N 153.269 2.485 0 40 AEAB C[C@H]1C[C@@H]1C(=O)NCC1CCCCC1 12972296 FLLVCMFAGYUFJG-ONGXEEELSA-N 195.306 2.339 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)O 13405147 NZTAYUZDCFZKGA-VGMNWLOBSA-N 170.252 2.389 0 40 AEAB CC(C)COc1ccc(CO)cc1F 20435167 HIRFZHHGEWLEOT-UHFFFAOYSA-N 198.237 2.353 0 40 AEAB O=Cc1cnc(-c2cccnc2)s1 20441895 ZNLXETCAQSWLSS-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro O=C1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 34617716 OMIDXVJKZCPKEI-KDXUFGMBSA-N 150.221 2.012 0 40 AEAB CC(C)[C@@H](N)c1ccccc1F 41168122 JYMISMQKZXSRIG-SNVBAGLBSA-N 167.227 2.482 0 40 AEAB CCCC[C@H](CC)[C@@H](N)CC(=O)O 44214965 LESNRLIARDEOEF-IUCAKERBSA-N 187.283 2.005 0 40 AEAB Fc1cccc(F)c1[C@@H]1CCNC1 50267028 UIDIZGHAHRQSCM-SSDOTTSWSA-N 183.201 2.042 0 40 AEAB in-vitro CSc1cc(C)ccc1C(=O)O 54554266 OILGTXWBDXWBIK-UHFFFAOYSA-N 182.244 2.415 0 40 AEAB CCC[C@H]1CCC[C@@H](O)C1 70774150 FVBXFGIVCJUGEG-DTWKUNHWSA-N 142.242 2.338 0 40 AEAB Cc1ccnn1CCC(F)(F)F 70916688 ZKAPBNDKOPNHOI-UHFFFAOYSA-N 178.157 2.144 0 40 AEAB CNc1ncc(C2=NCCC2)cc1C 72218961 AQIGCKSRKUIBRF-UHFFFAOYSA-N 189.262 2.015 0 40 AEAB CCC(=O)c1ccc(SC)nc1 72225081 CLODAFGRCYRMCV-UHFFFAOYSA-N 181.260 2.396 0 40 AEAB Cc1ccc(F)cc1CC(C)(C)O 95729162 STFOCRZVOPHUMC-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB Cc1ccc([C@H]2CCCN2C)nc1 95935366 HHULDGOGAKFHFK-LLVKDONJSA-N 176.263 2.157 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1c(F)cccc1F 252506828 VYKUNZVDNCLMCD-BIIVOSGPSA-N 198.212 2.449 0 40 AEAB O=C1CC[C@H]2CCC[C@H]2C1 1571254 FSUBUYXKSKDDHL-SFYZADRCSA-N 138.210 2.156 0 40 AEAB O=C1CSCCc2ccccc21 1592165 RCTIOGJZWWWRBU-UHFFFAOYSA-N 178.256 2.159 0 40 AEAB in-vitro Cc1ccc(C)c2c1CCC2=O 1640862 GCZQTQUHBZZQAC-UHFFFAOYSA-N 160.216 2.432 0 40 AEAB COC(=O)[P@](C)(=O)OC(C)C 3175842 CTDDRUNLWFUXOM-LLVKDONJSA-N 180.140 2.086 0 40 AEAB CCCCNC(=O)C1CCCC1 5465699 ZDYDDKTZZLZSGO-UHFFFAOYSA-N 169.268 2.093 0 40 AEAB CC(C)c1ccc(C(N)=S)cc1 13683884 SDNLXXUGUAWDAT-UHFFFAOYSA-N 179.288 2.444 0 40 AEAB in-vitro CC(C)C[C@H](C)NC[C@H]1CCCO1 19963519 PPLXOJRVPBQEEU-WDEREUQCSA-N 185.311 2.190 0 40 AEAB CCOC(=O)[C@H](C)CC(C)C 34077680 GJIQVHTXXRSNMD-MRVPVSSYSA-N 158.241 2.232 0 40 AEAB Fc1ccc(C(F)(F)F)nc1F 36533689 RMLBNMVDMAZSKR-UHFFFAOYSA-N 183.079 2.379 0 40 AEAB NC1(c2cccc(F)c2)CCC1 36906441 QSYUGDFRPMSYOD-UHFFFAOYSA-N 165.211 2.164 0 40 AEAB in-vitro CCCC(=O)c1ccccc1N 39203806 BTMWSRUTOCEZIY-UHFFFAOYSA-N 163.220 2.252 0 40 AEAB Cc1ccccc1Cn1ccccc1=O 39981983 NDNBTNVPBMTEMU-UHFFFAOYSA-N 199.253 2.205 0 40 AEAB CCOC(=O)Cc1cc(F)ccc1C 43503576 RXNKMRVACNDDOV-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB COc1ccnc2[nH]cc(Cl)c12 44712586 OABHTDGCGYZMRB-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB CC[C@@](C)(O)c1ccc(OC)c(F)c1 55261510 PIBKMFLNADEMAV-LLVKDONJSA-N 198.237 2.452 0 40 AEAB COc1ccc(C2=NCCCC2)cn1 72211676 HLZFZWWAKIATBQ-UHFFFAOYSA-N 190.246 2.063 0 40 AEAB CC(C)C(=O)CCc1cccc(N)c1 72311081 RZZMZINUYLJDDB-UHFFFAOYSA-N 191.274 2.427 0 40 AEAB in-vitro c1cc(-c2c[nH]nc2C2CC2)ccn1 72398422 RAYMNGLZRZBNPH-UHFFFAOYSA-N 185.230 2.349 0 40 AEAB CC[C@@H]1CCCC[C@@H]1CN 82657646 SYYXPQCKXWLCCA-RKDXNWHRSA-N 141.258 2.162 0 40 AEAB Cc1c(F)cc(N)c2ncccc12 85399566 AQKQQFCTAQHGPZ-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB OCCCCC1=CCC=CC1 98073395 QUBPGTNRIJGDFP-UHFFFAOYSA-N 152.237 2.425 0 40 AEAB CC1=C(CO)[C@@H]2C[C@@H](C1)C2(C)C 100646465 IIKZBVIIPFACEY-SCZZXKLOSA-N 166.264 2.361 0 40 AEAB CC12[C@@H]3C4CC5[C@H]3C1(C)[C@H]5[C@@H]42 101044949 IHAIXKNFOMWFIC-KVCJFUTRSA-N 146.233 2.154 0 40 AEAB CCn1c(C)cc(/C=C\[N+](=O)[O-])c1C 211954140 YEKOISILXJNHJG-WAYWQWQTSA-N 194.234 2.372 0 40 AEAB C[C@@H]1C[C@@H]2[C@@H](CC(=O)O)CCC[C@H]2O1 225763711 UUYDLYHIZPEQGQ-ZYUZMQFOSA-N 198.262 2.055 0 40 AEAB c1ccc(-c2noc(C3CC3)n2)nc1 334141763 LNUJBVZZWYQOOJ-UHFFFAOYSA-N 187.202 2.009 0 40 AEAB CC1C[C@@H](C)N(C)[C@H](C)C1 1585577 HGOBOOSDBONHTB-RKDXNWHRSA-N 141.258 2.125 0 40 AEAB NC12C[C@@H]3C[C@H](C1)CC(F)(C3)C2 1766023 USUQQGKBGPIRRT-BQKDNTBBSA-N 169.243 2.006 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@]1(C)[C@@H](N)C2 2539680 MDFWXZBEVCOVIO-OYNCUSHFSA-N 153.269 2.160 0 40 AEAB C[C@@H](N)CCc1ccc(F)cc1 4997817 LRNPPJJSSVMFNU-MRVPVSSYSA-N 167.227 2.106 0 40 AEAB C[C@H]1C[C@@H]1C(=O)Nc1cccc(F)c1 12983854 IOSJNRJEZRBEIP-XVKPBYJWSA-N 193.221 2.420 0 40 AEAB CC(C)C(=O)NCc1ccccc1F 21269851 NYTHDURIYHOBEM-UHFFFAOYSA-N 195.237 2.098 0 40 AEAB C[C@@H]1CCC[C@@H](NC2CC2)C1 21956785 CMLXXGUQXTZGFC-PSASIEDQSA-N 153.269 2.317 0 40 AEAB Cc1cccc2c1ccn2C 22863027 YQYZZTOIMUEGDJ-UHFFFAOYSA-N 145.205 2.487 0 40 AEAB CC[C@H](C)C(=O)NCc1cccs1 32610962 UFIRYAWZZXUZMZ-QMMMGPOBSA-N 197.303 2.410 0 40 AEAB CCc1ccc(C=O)c(OC)c1 34477523 KBGKWYXQHWKSSL-UHFFFAOYSA-N 164.204 2.070 0 40 AEAB N[C@H](CC1CC1)c1ccccc1 49729216 CZNFPPQWCGEPGX-LLVKDONJSA-N 161.248 2.487 0 40 AEAB N[C@H]1CCCC[C@@H]1c1ccccn1 57347165 DDHVFFHSKTWVSZ-UWVGGRQHSA-N 176.263 2.067 0 40 AEAB CC(C)C(=O)NCCC1CCCC1 58295916 KYKGBBJEVVTGBB-UHFFFAOYSA-N 183.295 2.339 0 40 AEAB CC[C@H](N)c1ccc(Cl)nc1 72225850 DZSJJOYTFQQMIU-ZETCQYMHSA-N 170.643 2.145 0 40 AEAB O[C@H]1CCC12CCCCC2 95836100 WLHWEINRWBMYSP-QMMMGPOBSA-N 140.226 2.092 0 40 AEAB CC(C)CC1(CO)CC(C)C1 96509231 YJEQLCJROZZSMR-UHFFFAOYSA-N 156.269 2.441 0 40 AEAB C[C@@H]1C[C@@H]1c1ccc(N)cc1 96515640 GQDWTBBLNGSBTN-XCBNKYQSSA-N 147.221 2.392 0 40 AEAB CC1=C(CO)[C@@H]2C[C@H](C1)C2(C)C 98175151 IIKZBVIIPFACEY-WPRPVWTQSA-N 166.264 2.361 0 40 AEAB CCCC[C@H](Cc1ccccc1)NN 104541725 DPNWRPQWQODNPD-GFCCVEGCSA-N 192.306 2.251 0 40 AEAB Cc1ncn(-c2ccccc2)c1C 201154197 CLVYXSNSCVMGIE-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB CC(F)(F)COc1ccccc1O 213328325 SVDKVUBDAGSGAN-UHFFFAOYSA-N 188.173 2.426 0 40 AEAB O[C@@H]1C[C@H](C(F)F)Cc2occc21 217645732 LWPSSSIMXFYBOL-CAHLUQPWSA-N 188.173 2.141 0 40 AEAB O=C(O)[C@H]1CC=CC[C@H]1C(F)(F)F 238676811 UIDABFKCGLTQFA-NTSWFWBYSA-N 194.152 2.216 0 40 AEAB C[Si]1(C)CCC[C@H](N)CC1 584905842 KMUQMUZMILGWMZ-QMMMGPOBSA-N 157.333 2.206 0 40 AEAB CCCCCC[C@@](C)(O)[C@@H](C)O 1633871 GKLCZRSFBPYKEZ-NXEZZACHSA-N 174.284 2.089 0 40 AEAB CC[C@]1(O)c2ccccc2N=NN1C 2028692 WOIPHSBDCSCGMM-JTQLQIEISA-N 191.234 2.186 0 40 AEAB CCN(CC)CCCCCCCN 2563319 OMJKSFGVIXXFFY-UHFFFAOYSA-N 186.343 2.237 0 40 AEAB c1cncc([C@H]2CCCCCN2)c1 3734848 BELIZRHOJQZKIU-LLVKDONJSA-N 176.263 2.286 0 40 AEAB in-vitro CCc1ccc(NC(=S)NC)cc1 4675034 ITRXGSKBLIAVEE-UHFFFAOYSA-N 194.303 2.165 0 40 AEAB CSC1=NCCC=C1C 5427086 PVWBDISASATNBO-UHFFFAOYSA-N 141.239 2.098 0 40 AEAB CSC1=N[C@H](C)CC=C1C 5721988 VSJKRKIVXQQEFM-SSDOTTSWSA-N 155.266 2.486 0 40 AEAB CCNC[C@H](C)c1ccccc1 10474754 YRJYTEMOKSUBHJ-JTQLQIEISA-N 163.264 2.400 0 40 AEAB COc1cccc2c1NCCC2 11535884 ZPRWUIXDTQZKJO-UHFFFAOYSA-N 163.220 2.053 0 40 AEAB CC(C)C(=O)CC[C@@H](C)CC(=O)O 22006287 SCOSFCLSJUKLDZ-MRVPVSSYSA-N 186.251 2.103 0 40 AEAB CCC[C@@H](C(=O)O)N1CCCCCC1 22122708 JQALIYSLILRQFD-JTQLQIEISA-N 199.294 2.116 0 40 AEAB O=C(O)c1c[nH]c(-c2ccccc2)c1 34115860 WAFBZFQDBQWSHS-UHFFFAOYSA-N 187.198 2.380 0 40 AEAB Cc1ccc2c(c1)[C@@H](N)C[C@H](C)O2 35749121 ISBLLJBPRZDVGY-WPRPVWTQSA-N 177.247 2.166 0 40 AEAB CC(C)n1nc(CN)c2ccccc21 72219989 PVPURUZBDKHLAD-UHFFFAOYSA-N 189.262 2.076 0 40 AEAB N[C@@H]1CCOc2cc(Cl)ccc21 74284279 ZKRTWXXJEXSHCT-MRVPVSSYSA-N 183.638 2.122 0 40 AEAB C[C@H]1Oc2ccc(Cl)cc2C1=O 96319932 FPMXLCAGUDHBRV-RXMQYKEDSA-N 182.606 2.304 0 40 AEAB CCN[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@]3(CC)C2 100720804 JXABZUKPGATLHK-LXUNUROVSA-N 165.280 2.031 0 40 AEAB C[C@@H]1Cc2c(N)ccc(Cl)c2O1 144956264 BAFBAZGENRDKRM-RXMQYKEDSA-N 183.638 2.246 0 40 AEAB CC(C)n1c(O)nnc1C1CCCC1 585652184 XNGLEXCOAKURSO-UHFFFAOYSA-N 195.266 2.222 0 40 AEAB CC(=O)N(C)CC12CC(C(C)C)(C1)C2 952983502 RHJGTEQSWXBHJS-UHFFFAOYSA-N 195.306 2.291 0 40 AEAB CC(C)C(=O)[C@H](C)c1ccccn1 1675439 DUZWTMFSROVUBR-SECBINFHSA-N 177.247 2.410 0 40 AEAB FC(F)(F)c1nc(=S)cc[nH]1 1685215 WTJYENIYCBTUPM-UHFFFAOYSA-N 180.154 2.158 0 40 AEAB CC[N+]1=C(C)S[C@@H]2C=CC=C[C@@H]21 4211577 MPBBVXQANLXLCB-VHSXEESVSA-N 180.296 2.047 0 40 AEAB O=C1CCC[C@H](c2ccccc2)O1 5179884 ZUOCDTAEBOQCSP-SNVBAGLBSA-N 176.215 2.455 0 40 AEAB Cc1cccc(O[C@H]2CCCNC2)c1 12359857 BTLCVZXSRONKNN-LBPRGKRZSA-N 191.274 2.126 0 40 AEAB c1coc(CNc2nccs2)c1 16837383 NMQMOLVKKJVZJZ-UHFFFAOYSA-N 180.232 2.348 0 40 AEAB in-vitro Cc1cccc(SCCN)c1 19686339 WFVAXOJKXQAWAS-UHFFFAOYSA-N 167.277 2.046 0 40 AEAB Cc1ccc(F)c([C@H](C)N)c1 39952076 UJADCEWRWSXHES-ZETCQYMHSA-N 153.200 2.154 0 40 AEAB CCc1ccc(C(=O)NC(C)(C)C)o1 40082034 JDSVVZRBAVUIHH-UHFFFAOYSA-N 195.262 2.370 0 40 AEAB C[C@@H]1Cc2ccc(F)cc2[C@H]1N 41167928 GPGHAZNTOBSQFP-LDWIPMOCSA-N 165.211 2.018 0 40 AEAB in-vitro CCCOc1ccc(CCCO)cc1 58002626 SPRARKVWGQOHLU-UHFFFAOYSA-N 194.274 2.400 0 40 AEAB C[C@@H]1NCCc2cccc(F)c21 68576915 ONTFHMXIFNPJDF-ZETCQYMHSA-N 165.211 2.032 0 40 AEAB in-vitro CNC/C=C/c1ccccc1F 70452925 RHROMQAXAWXCCN-GQCTYLIASA-N 165.211 2.058 0 40 AEAB Cc1ccc(C[C@@H](C)CN)c(C)c1 83963916 PEAYVMBJKYXVNL-SNVBAGLBSA-N 177.291 2.441 0 40 AEAB Nc1nccc(Cl)c1C(F)(F)F 95761869 QDTVQKKWZAYRBU-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB On1cccc2c3ccccc3nc1-2 100533594 WYABHFSECJYIJN-UHFFFAOYSA-N 184.198 2.378 0 40 AEAB CCCCC[C@@H](CCC)NN 104563405 MNHKCMGDZMCLIA-SECBINFHSA-N 158.289 2.199 0 40 AEAB Nc1nnccc1C1CCCCC1 258544993 IPEYDQCFKVXVFG-UHFFFAOYSA-N 177.251 2.107 0 40 AEAB CC(C)Nc1cc(C2CC2)ncn1 585148471 OGLIGIMRHAPXLL-UHFFFAOYSA-N 177.251 2.174 0 40 AEAB N[C@@H]1C[C@@H](F)C[C@H](C(F)(F)F)C1 953073395 FWUXDTMQJXSTRC-ZLUOBGJFSA-N 185.164 2.014 0 40 AEAB CC[C@](C)(O)[C@H](NC)c1ccccc1 1594739 VECWRUPYLUSPOF-NEPJUHHUSA-N 193.290 2.108 0 40 AEAB CCCC/C=C/CC(=O)OC 1996191 HAGXFSMJELVHFJ-VOTSOKGWSA-N 156.225 2.296 0 40 AEAB in-man CCc1cc2ccccc2[nH]c1=O 2583905 LSDLXVLSONJZIU-UHFFFAOYSA-N 173.215 2.091 0 40 AEAB C=CC(=O)Nc1cc(C)cc(C)c1 5697677 STSOUDHGAHKGPV-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB O=[N+]([O-])/C=C\C(Cl)(Cl)Cl 12417107 WFDXHJPDAZMBMW-UPHRSURJSA-N 190.413 2.147 0 40 AEAB O[C@@H]1CCC[C@H]1c1cccc(F)c1 15440770 ARVGKJBSGIRSTQ-WDEREUQCSA-N 180.222 2.454 0 40 AEAB NCc1nc2ccc(Cl)cc2s1 31894576 GETSSVISJIEXSV-UHFFFAOYSA-N 198.678 2.408 0 40 AEAB CCCOc1ccc(CO)cc1F 37025642 MYWOAHZFRLSPLC-UHFFFAOYSA-N 184.210 2.107 0 40 AEAB Cc1ccc(F)c2c1CCN2 37116738 BPVICCKWTJLGCA-UHFFFAOYSA-N 151.184 2.102 0 40 AEAB CC1(C)Nc2ccccc2C1=O 39246732 LCOXRUCZJLIHDI-UHFFFAOYSA-N 161.204 2.073 0 40 AEAB in-vitro CCOc1ccc([C@@H](C)O)c(C)c1 39321415 NWORMEUYNASXLT-SECBINFHSA-N 180.247 2.447 0 40 AEAB CC[C@@H](C)NC(=O)OCC(F)(F)F 39947500 CCZXUOWSNIENSE-RXMQYKEDSA-N 199.172 2.073 0 40 AEAB C[C@@H](O)c1cnc(C2CC2)s1 54160723 BALRIMIFBQQXDG-RXMQYKEDSA-N 169.249 2.074 0 40 AEAB [O-][n+]1ccc(-c2ccc(F)cc2)cc1 60177435 UKKNKIJEEJZWBX-UHFFFAOYSA-N 189.189 2.126 0 40 AEAB C[C@@H]1C(C)(C)[C@@H]2CC[C@]1(N)C2 100917867 KYIZMQGZWKMNGV-MRTMQBJTSA-N 153.269 2.160 0 40 AEAB C[C@H]1Cc2c(F)cccc2O1 165417125 VZTYYSAEQFSJLF-LURJTMIESA-N 152.168 2.149 0 40 AEAB O=C1Nc2c(Cl)cccc2CO1 214358969 XSISIOPXDBTLQR-UHFFFAOYSA-N 183.594 2.402 0 40 AEAB CCCNc1cn(CCC)nc1C 256049905 BXWVKIUHKRLSNR-UHFFFAOYSA-N 181.283 2.423 0 40 AEAB Cc1cc(N)cc(Cl)c1C=O 585672852 JFWRYEUBPQFFKM-UHFFFAOYSA-N 169.611 2.043 0 40 AEAB c1cc(-c2ccsc2)ncn1 334267 MUMDXQWEIIXSQX-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CCN(CC)c1ccc(N)cc1OC 5501918 UKIRWEHUAFLAIB-UHFFFAOYSA-N 194.278 2.124 0 40 AEAB CC1CCC(OC2CCNCC2)CC1 19440140 OXPMCDBDCSUDDM-UHFFFAOYSA-N 197.322 2.334 0 40 AEAB in-vitro CC[C@@H](C)[C@@H](C)NC1CC1 20083078 WUJHOANSHGBYHT-HTQZYQBOSA-N 141.258 2.173 0 40 AEAB in-vitro CCOc1ccc(C(C)=O)c(OC)c1 20134166 YBNIVCKJINJQLS-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB Cc1csc(NCC(F)(F)F)n1 21009293 YMUOHJORSZWWJM-UHFFFAOYSA-N 196.197 2.426 0 40 AEAB in-vitro CCNCc1cc(C)ccc1OC 35161796 IULJMJFSBFKKER-UHFFFAOYSA-N 179.263 2.113 0 40 AEAB CCN1CCC[C@@H]1CNCC(C)(C)C 41051129 AAUZNYXNBOCMCW-LLVKDONJSA-N 198.354 2.106 0 40 AEAB C[C@@H](N)c1csc(C2CC2)n1 41627834 SUBNTGXHPLIXMA-RXMQYKEDSA-N 168.265 2.040 0 40 AEAB in-vitro CC(C)(C(=O)O)c1ccsc1 42784381 ZHQCSMCHLZTQNU-UHFFFAOYSA-N 170.233 2.110 0 40 AEAB CC(C)COc1nccnc1Cl 43536609 GAXNYADKHHNVIC-UHFFFAOYSA-N 186.642 2.165 0 40 AEAB in-vitro CN[C@H](C)CCc1ccccc1OC 44421401 VXJGMEZUICZHPE-SNVBAGLBSA-N 193.290 2.236 0 40 AEAB CN[C@@H](COC)c1ccc(Cl)cc1 49672319 GKYDRJUTIUGAKW-JTQLQIEISA-N 199.681 2.247 0 40 AEAB in-vitro CNC[C@@H]1C[C@H]1c1ccccc1C 54588552 GWIMBWVQLUSUPC-CMPLNLGQSA-N 175.275 2.318 0 40 AEAB O=C(O)c1ccc([C@@H]2CCCO2)cc1 71482960 IMSQZGIEEABPCF-JTQLQIEISA-N 192.214 2.236 0 40 AEAB CC(C)N1CCC[C@H]1c1cnccn1 72356975 ZQSLCXYYKADGIK-NSHDSACASA-N 191.278 2.022 0 40 AEAB CCN[C@@H]1CN(C)C2(CCCCC2)C1 205706653 JJJBBIYWZBIQFU-NSHDSACASA-N 196.338 2.003 0 40 AEAB O=C(O)c1cnc(Cl)c2ccoc12 214061608 GXEFPPLUQPVCGK-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB Cc1cn(CCF)nc1NCC(C)C 256050158 CYUUVCFDAORSFB-UHFFFAOYSA-N 199.273 2.229 0 40 AEAB CC(C)=C1[C@@H](C(=O)O)C1(C)C 1709985 WLRIGHMLOSYTOU-ZETCQYMHSA-N 154.209 2.063 0 40 AEAB C[N+]1=Cc2ccccc2CC1(C)C 3882868 OSFAXRHMKYCJHW-UHFFFAOYSA-N 174.267 2.083 0 40 AEAB biogenic COc1ccc([C@H]2CCC[C@H]2O)cc1 15440872 HQWLALHSYXKQIB-VXGBXAGGSA-N 192.258 2.324 0 40 AEAB Cc1cc(=O)[nH]c(C2CCCCC2)n1 16887280 JXTGYJYSJSRARN-UHFFFAOYSA-N 192.262 2.126 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CC=C[C@H]21 16889948 RGVQNSFGUOIKFF-LZQZFOIKSA-N 192.258 2.150 0 40 AEAB COc1ccc2c(c1)C(=O)C(C)(C)C2 34180027 NFXFFWSSQPGDOX-UHFFFAOYSA-N 190.242 2.460 0 40 AEAB NCCc1ccc2c(c1)CCCC2 36182036 CONXRIXRWSVVIC-UHFFFAOYSA-N 175.275 2.067 0 40 AEAB C[C@@H]1CCC(=O)N1Cc1ccccc1 36466784 DGLZRVVVADDTMJ-SNVBAGLBSA-N 189.258 2.198 0 40 AEAB in-vitro CC(C)O[C@H]1CCCCC[C@H]1N 54036223 BAVZGQJPMLRYFK-ZJUUUORDSA-N 171.284 2.071 0 40 AEAB CCCNc1ccc([C@@H](C)N)c(C)n1 72224256 FBHXXAQXHHQZTE-MRVPVSSYSA-N 193.294 2.232 0 40 AEAB NC[C@@H](c1ccco1)c1cccs1 76581687 KREAZNMNRJEVCS-QMMMGPOBSA-N 193.271 2.432 0 40 AEAB CCOC(=O)c1cccc(COC)c1 82699474 APRJICFWOLYWKW-UHFFFAOYSA-N 194.230 2.010 0 40 AEAB N[C@@H](c1ccncc1Cl)C1CC1 95664916 RWQFGQNRVHBSNE-SECBINFHSA-N 182.654 2.145 0 40 AEAB CC(C)c1coc([C@H]2CCCN2)n1 98213692 BHVXSERHHPYGHD-MRVPVSSYSA-N 180.251 2.223 0 40 AEAB COc1cc(Cl)c2c(c1)C(=O)CC2 104466012 AXWJUEOGJHUJMW-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB CC[C@H](C)[C@@H](O)[C@H](C)CC 113889969 ZKXITRNXHWEQJU-BRPSZJMVSA-N 144.258 2.440 0 40 AEAB in-vitro NC[C@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 138492576 ARWZOMADXPOLDP-MMWGEVLESA-N 165.280 2.162 0 40 AEAB C/C=C/[Si](C)(C)C 195761610 UDYJJCZCPMQSQG-AATRIKPKSA-N 114.264 2.440 0 40 AEAB CC(C)(C)Nc1ncccc1F 307727829 GGYPEIHLGXVOIW-UHFFFAOYSA-N 168.215 2.431 0 40 AEAB Cc1ccnc(OC2CCC2)c1 585654936 NKJSVSVRWNZVOT-UHFFFAOYSA-N 163.220 2.321 0 40 AEAB Cc1nccn1-c1nccc2occc12 1775965977 OCAFCGDGUHLHGD-UHFFFAOYSA-N 199.213 2.322 0 40 AEAB Cc1nc2c(ccc3ncccc32)[nH]1 13282280 IUQHRMZIDYAPEW-UHFFFAOYSA-N 183.214 2.420 0 40 AEAB CCc1cccc2c1NCC2 19948027 FTHXMWFBMSQKEA-UHFFFAOYSA-N 147.221 2.217 0 40 AEAB in-vitro Nc1nn(C2CCCC2)cc1Cl 20313636 VTSLSIVXWXYXNQ-UHFFFAOYSA-N 185.658 2.234 0 40 AEAB CC(C)(C)C12CC(C(=O)O)(C1)C2 38523132 UUWIRUOYXBPCQC-UHFFFAOYSA-N 168.236 2.287 0 40 AEAB CCc1ccc2c(c1)[C@@H](NC)CC2 42405227 HETOBAXHOXPZJW-LBPRGKRZSA-N 175.275 2.456 0 40 AEAB CCN[C@@H]1CCCCCC[C@@H]1OC 44043511 UWGMQUHLDFSERW-MNOVXSKESA-N 185.311 2.334 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1cc(F)ccc1F 62714024 NRJMRNYOBYETKQ-ZQARSLAVSA-N 198.212 2.449 0 40 AEAB Clc1ccc(OCC2CCC2)nn1 67802393 YGSYWRGKEUPBSZ-UHFFFAOYSA-N 198.653 2.309 0 40 AEAB CCC(=O)c1ccc(N(C)CC)nc1 72225235 HRUMRUDFUHETJG-UHFFFAOYSA-N 192.262 2.130 0 40 AEAB CCc1cc(C)n(CC)c1C=O 78405088 FZRWDKNMVQSABZ-UHFFFAOYSA-N 165.236 2.191 0 40 AEAB CCOC(=O)c1coc(C(C)(C)C)n1 95761033 BJTVYCOSDITBDH-UHFFFAOYSA-N 197.234 2.149 0 40 AEAB CCCC(=O)Nc1ccc(C)cn1 362475 OQBOGSXVPOOKKN-UHFFFAOYSA-N 178.235 2.129 0 40 AEAB CC(C)CN(N)c1ccccc1 5759245 HSUSNSJWFXTONT-UHFFFAOYSA-N 164.252 2.023 0 40 AEAB CCOCCCNCc1ccsc1 7525002 YBTFWTHXFRMYEC-UHFFFAOYSA-N 199.319 2.264 0 40 AEAB Cc1ccc(/C=C\CO)cc1 13542659 DRXICXADZKJOTI-IHWYPQMZSA-N 148.205 2.001 0 40 AEAB CC[C@H](O)c1cccc(F)c1 15442996 UINJQZXICQEKRH-VIFPVBQESA-N 154.184 2.269 0 40 AEAB in-vitro COCCNC1[C@@H](C)CCC[C@@H]1C 19881195 RANWYACDKWLYNG-UWVGGRQHSA-N 185.311 2.047 0 40 AEAB Cc1cc(C(=O)N2CCCC2)c(C)o1 32666617 LTYTXDQSXMYDCL-UHFFFAOYSA-N 193.246 2.132 0 40 AEAB CSCc1cccc(N)c1C 38063620 YKCJZELUPKIFSW-UHFFFAOYSA-N 167.277 2.440 0 40 AEAB in-vitro COCCOc1ccc2[nH]ccc2c1 38584157 FPLAYGBHGUOPLD-UHFFFAOYSA-N 191.230 2.193 0 40 AEAB in-vitro Cc1ccc2c(c1)C=CCO2 39207853 JCSJECFXHPZAOC-UHFFFAOYSA-N 146.189 2.401 0 40 AEAB Cc1cc(CN2CCCC[C@H]2C)no1 39985826 OXNZQDHNVHQVQX-SECBINFHSA-N 194.278 2.357 0 40 AEAB C[C@H]1NCC[C@@H]1Cc1ccccc1 51957213 POPKDHUVIWNVDS-ZYHUDNBSSA-N 175.275 2.227 0 40 AEAB in-vitro CNC[C@H]1C[C@@H]1c1ccc(F)c(F)c1 54588348 XYVBZBFLBWPKQW-RKDXNWHRSA-N 197.228 2.288 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccccc1F 54588809 WLPJDPNIDHWQIC-WPRPVWTQSA-N 179.238 2.149 0 40 AEAB CC(=O)c1ccc(Br)o1 72204502 CASNGOWLOZSVMA-UHFFFAOYSA-N 189.008 2.245 0 40 AEAB in-vitro Cc1sc(Br)cc1N 76635269 JVJNPHPNHZMJAC-UHFFFAOYSA-N 192.081 2.401 0 40 AEAB CC(C)N[C@@H](C)c1ccccc1N 86687952 JBIWLZQJNBUFLD-VIFPVBQESA-N 178.279 2.328 0 40 AEAB CCN(CC)c1cncc(C)c1 98175576 TWSIXTGCMIBNAO-UHFFFAOYSA-N 164.252 2.236 0 40 AEAB Oc1ccc([C@H]2CC[C@@H](O)CC2)cc1 102321215 LSVLMFBVUQQWOQ-UMSPYCQHSA-N 192.258 2.411 0 40 AEAB Cc1cnc(C(C)C)o1 114789579 TXJRHLKLONIDTB-UHFFFAOYSA-N 125.171 2.106 0 40 AEAB Fc1ccc2c(c1)[C@]1(CCC2)CCN1 306145265 ABEQQDPDUMCMRC-LBPRGKRZSA-N 191.249 2.351 0 40 AEAB C[C@H](N)c1ccn(C2CCCC2)n1 1257344206 AESPXCWNMJXMDP-QMMMGPOBSA-N 179.267 2.018 0 40 AEAB Cc1cc(C)n2nc3ccccc3c2n1 3190866 HHIBOZOJVJURDY-UHFFFAOYSA-N 197.241 2.499 0 40 AEAB O=Cc1cnn(C2CCCCC2)c1 4992657 JKBDNPCWBJBVJB-UHFFFAOYSA-N 178.235 2.201 0 40 AEAB in-vitro Cc1nc(-c2ccoc2)ccc1CO 14982853 XOOZPZRKIOWPKQ-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB Cc1cccc2c(O)nc(Cl)nc12 26899549 DMUXHJYSOSKRJT-UHFFFAOYSA-N 194.621 2.297 0 40 AEAB CCn1cc(CCN)c2ccccc21 32501318 DAHZNRLDSGNWPR-UHFFFAOYSA-N 188.274 2.162 0 40 AEAB C=Cc1cnc(N(C)C)c(C)c1 72222076 ZPSLRENOKYATAO-UHFFFAOYSA-N 162.236 2.099 0 40 AEAB CC(=O)c1cc(Cl)cc(F)c1O 75882631 UYZYZZVHJUBWTN-UHFFFAOYSA-N 188.585 2.387 0 40 AEAB Cc1nc2ncc(N)cc2c(C)c1C 95533179 QZYXEULOVYVJOT-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB CNCCC1CCCCC1 1562012 KCYFTGSOYOWCJF-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB in-vitro CC(=O)[C@@H]1C[C@@H](C)C1(C)C 1677922 HCXMYUFLJJOXHZ-SVRRBLITSA-N 140.226 2.258 0 40 AEAB C[C@@H]1C[C@@H](C)OC2(CCCC2)O1 1693616 MLRVHGZYWWKPPB-RKDXNWHRSA-N 170.252 2.471 0 40 AEAB OCc1cc(Cl)c(O)c(Cl)c1 6091209 SQKUSGDAQJJKBT-UHFFFAOYSA-N 193.029 2.191 0 40 AEAB C(=C\c1csnn1)\c1ccccn1 8652915 XPCCDHGTOOWLNP-PLNGDYQASA-N 189.243 2.104 0 40 AEAB COc1cccc(C2(N)CCCC2)c1 13564836 RXAGLWIEYMKKCU-UHFFFAOYSA-N 191.274 2.423 0 40 AEAB CCN(CC)C[C@H](C)N(CC)CC 19204064 UDNMHJKRRBRRGJ-NSHDSACASA-N 186.343 2.059 0 40 AEAB CC[C@H](NN)c1ccc(Cl)cc1 19393469 KSVGNPQMNDMHSF-VIFPVBQESA-N 184.670 2.254 0 40 AEAB COC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 22204269 DCDIKIXTVDWWPH-UWVGGRQHSA-N 194.205 2.102 0 40 AEAB Nc1nc(Cl)nc2cc(F)ccc12 26899456 FZZMTSNZRBFGGU-UHFFFAOYSA-N 197.600 2.005 0 40 AEAB CC1COC(c2ccccc2)OC1 32131358 FSXSFJIPYVZFBE-UHFFFAOYSA-N 178.231 2.368 0 40 AEAB Cc1ccnc(NCC(F)(F)F)c1 43561418 KYBXNXSJLMCXGF-UHFFFAOYSA-N 190.168 2.364 0 40 AEAB CC(C)(C)[C@@H](N)c1ccccn1 52231879 OUHQNKPDMOMQIH-VIFPVBQESA-N 164.252 2.128 0 40 AEAB Cc1ccc(C)c(C[C@H](C)CN)c1 52946773 DBZDZDIXKJUITC-JTQLQIEISA-N 177.291 2.441 0 40 AEAB CNCCCC(C)(C)C 53301995 JUSHSDMOQVMJDZ-UHFFFAOYSA-N 129.247 2.032 0 40 AEAB CC(C)[C@H](C)NC(=O)C(C)(C)C 70225411 LXZGWUJMSYAEQM-QMMMGPOBSA-N 171.284 2.193 0 40 AEAB CNc1cncc2ccccc12 104453772 RCLYYEBHUVICFQ-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB CO[C@@H]1CCC[C@]2(C)C[C@@H]12 104950296 QZXZUAYLHDQEQQ-DJLDLDEBSA-N 140.226 2.212 0 40 AEAB Clc1cc2cccnc2[nH]1 114500614 KEMUQUQKRSBQIV-UHFFFAOYSA-N 152.584 2.216 0 40 AEAB CC(C)[C@H]1CCCCN1C(C)(C)CN 242649247 RYIKVKJUKCVQCE-LLVKDONJSA-N 198.354 2.234 0 40 AEAB Cc1cn2c(n1)-c1ccccc1C2 392241 PHUXGWCRYCCRLT-UHFFFAOYSA-N 170.215 2.220 0 40 AEAB Cc1ccc(-n2cccc2)nc1 1519972 IKPGYBCECAEWCO-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB Cc1ccc([C@H]2CCC(=O)O2)cc1 4072273 WTYWHEUXGYFXJS-SNVBAGLBSA-N 176.215 2.373 0 40 AEAB CCCC(=O)CC(=O)CC(C)C 4352998 DDCLOUWVUPDZCM-UHFFFAOYSA-N 170.252 2.361 0 40 AEAB CC(C)N(C)c1ccccc1C(=O)O 20079985 PVCXTJXGQVWCJU-UHFFFAOYSA-N 193.246 2.229 0 40 AEAB in-vitro CC[C@@H](N)c1cc(F)ccc1OC 20470549 VGBNOCWJQXZQGH-SECBINFHSA-N 183.226 2.244 0 40 AEAB Cc1ccc(F)c(CCC(=O)O)c1 38529783 RCVAROWDHLHAAC-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB CCOc1c(F)cc(N)cc1Cl 38529981 CAUBHVMSYLITBH-UHFFFAOYSA-N 189.617 2.460 0 40 AEAB COc1cc(N)c(C)cc1Cl 39207478 JABOOSPOIFZIGG-UHFFFAOYSA-N 171.627 2.239 0 40 AEAB Cc1cccc(O[C@@H](C)CO)c1C 41201373 ZZUJBODQHYZTSO-VIFPVBQESA-N 180.247 2.063 0 40 AEAB Cc1nc2c(N)cccc2s1 45238058 BSHNZZOVSWNSIR-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB O=C1CCc2c1[nH]c1ccc(F)cc21 49538566 XFKBIYMITXAJHA-UHFFFAOYSA-N 189.189 2.436 0 40 AEAB CCc1ccc(CCC(=O)OC)cc1 57488583 FDRQDGOJOAHAMH-UHFFFAOYSA-N 192.258 2.355 0 40 AEAB in-vitro CCOc1ccc([C@H](C)O)cc1F 58819693 TWLQLXMQQZGOSM-ZETCQYMHSA-N 184.210 2.278 0 40 AEAB CSCc1c(N)cccc1F 70962291 ANMMYKORQNTDAB-UHFFFAOYSA-N 171.240 2.271 0 40 AEAB Cc1[nH]c(=S)ccc1[C@H](C)O 72224826 KQIVKKHDYQSXGG-LURJTMIESA-N 169.249 2.106 0 40 AEAB COc1ccc([C@H]2CCNC2)c(C)c1 82890131 YFCDTQHQXFWDGA-JTQLQIEISA-N 191.274 2.081 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1O 100018136 IAIHUHQCLTYTSF-XKSSXDPKSA-N 154.253 2.194 0 40 AEAB endogenous,in-man CCc1nc(Cl)c(F)c(CC)n1 108371852 ZSBPZADKBAUUQT-UHFFFAOYSA-N 188.633 2.394 0 40 AEAB C[C@H](CC(F)(F)F)NC1CSC1 308031515 JAOSDJOOYKGCRS-RXMQYKEDSA-N 199.241 2.032 0 40 AEAB FCC1CN(Cc2ccsc2)C1 335248925 UPAQBHAERDOZBS-UHFFFAOYSA-N 185.267 2.149 0 40 AEAB Cc1ccc(F)cc1N[C@@H]1CC[C@@H]1O 585298995 YLQRYPIQQOMWKF-KOLCDFICSA-N 195.237 2.069 0 40 AEAB Cc1cc2ccccc2c(=O)o1 3013870 KDNBBIYFOJMAEN-UHFFFAOYSA-N 160.172 2.101 0 40 AEAB C[C@H]1C(=O)CCN(C(C)(C)C)[C@@H]1C 4127216 IIDIYWNNDKQFOZ-RKDXNWHRSA-N 183.295 2.084 0 40 AEAB C[C@@H]1CCc2ccccc2N1C 5330343 HTVBVYGZKUSMHF-SECBINFHSA-N 161.248 2.458 0 40 AEAB CN(C)CCNC1CCCCCCC1 19635890 CCZKYXAEYPUZFT-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1ccccc1F 20391985 INGHJOQUPRFQII-FXBDTBDDSA-N 180.222 2.310 0 40 AEAB CC(C)NC(=O)c1cc(F)ccc1F 28210733 WJQQQRZSWOYYQJ-UHFFFAOYSA-N 199.200 2.103 0 40 AEAB O=C(O)c1ccccc1OC1CCC1 50912917 XCFXPZJDGPQGFL-UHFFFAOYSA-N 192.214 2.316 0 40 AEAB in-vitro C[C@@]1(c2ccccc2Cl)C[C@H]1N 52126483 QKTFYTDULQXOHA-ZJUUUORDSA-N 181.666 2.329 0 40 AEAB in-vitro O[C@@H]1CCCC2(C1)SCCS2 71255985 UMPYIJKGMSRYEZ-SSDOTTSWSA-N 190.333 2.098 0 40 AEAB CCc1cc(F)ccc1C(=O)O 71617770 PIKHUBKXBROZTO-UHFFFAOYSA-N 168.167 2.086 0 40 AEAB CC(C)NC1CC(C)(C)C1 87439873 UIUOPOGVDHMILD-UHFFFAOYSA-N 141.258 2.173 0 40 AEAB O=Cc1cc2c(Cl)nccc2[nH]1 96306852 LWUCCDLVSVVIQD-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CC1(C)[C@H]2C[C@H]1CC[C@@H]2CN 100076921 SYJBFPCQIJQYNV-HLTSFMKQSA-N 153.269 2.017 0 40 AEAB CN[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 106220969 NWCJTLQAJMQXJP-XFWSIPNHSA-N 153.269 2.031 0 40 AEAB Cc1ccc(O)c(C)c1F 114547376 VUZSAHPORBISIL-UHFFFAOYSA-N 140.157 2.148 0 40 AEAB O=C(c1cccc(F)c1F)C(F)F 143851071 VSSIMCBNVUZWLK-UHFFFAOYSA-N 192.111 2.413 0 40 AEAB CC(C)C[C@@H]1C[C@H](OCC2CC2)CN1 217866794 MYNQDHWWOYYIKI-NEPJUHHUSA-N 197.322 2.190 0 40 AEAB CCCc1cc(C(C)=O)c(O)cc1O 157780 QROITNMNXAFHSU-UHFFFAOYSA-N 194.230 2.253 0 40 AEAB N=C(N)c1ccc2ccccc2c1 1442764 URXJHZXEUUFNKM-UHFFFAOYSA-N 170.215 2.124 0 40 AEAB in-vitro c1c[nH]c(CNC2CCCCC2)c1 1679471 IASBJSLCBARKIB-UHFFFAOYSA-N 178.279 2.437 0 40 AEAB CC(C)[C@H]1CC[C@@H](C)[C@@H](O)C1 3846058 ULJXKUJMXIVDOY-UTLUCORTSA-N 156.269 2.440 0 40 AEAB endogenous,in-man Cc1ccc([C@@H](O)C(F)(F)F)o1 8855823 LSWBOGKYWKNEBE-ZCFIWIBFSA-N 180.125 2.184 0 40 AEAB in-vitro C/C=C\C=C(/CC)C(=O)OCC 16979504 QOJRYYUVTJBLJM-NKUJDFQBSA-N 168.236 2.462 0 40 AEAB Nc1cccc(COCC2CC2)c1 19870605 PVCCSLDMEPEXAG-UHFFFAOYSA-N 177.247 2.195 0 40 AEAB in-vitro OCc1ccc2ccsc2c1 34085577 VLGNAHUPIUNUGG-UHFFFAOYSA-N 164.229 2.394 0 40 AEAB in-vitro Cc1cccc([C@@H]2C[C@@H]2[C@@H](C)O)c1 34702394 ULKRSZQLEFDKMZ-JLLWLGSASA-N 176.259 2.479 0 40 AEAB O=C(c1ccccc1)[C@H]1CCCO1 36404405 IVUBVBNAIATXMS-SNVBAGLBSA-N 176.215 2.048 0 40 AEAB O[C@@H]1CCC[C@H]1Nc1ccccc1 37689608 FNOQWGKNOBRXBB-GHMZBOCLSA-N 177.247 2.012 0 40 AEAB CC(C)Cc1nsc(Cl)n1 47218892 GENRBCSBEZNUJF-UHFFFAOYSA-N 176.672 2.390 0 40 AEAB in-vitro CCO[C@H]1CCCC[C@H]1CC(=O)O 82392218 QJTYPXVNGXVXRA-IUCAKERBSA-N 186.251 2.056 0 40 AEAB CC(=O)c1cccc(C(C)(C)O)c1 98090128 MNEFLNSJCTVLTJ-UHFFFAOYSA-N 178.231 2.117 0 40 AEAB CC12C[C@@H]3C[C@@H](C1)CC(N)(C3)C2 100092104 MWMFMCTUGUZSJJ-SAAXCQNUSA-N 165.280 2.304 0 40 AEAB O[C@H]1C[C@@H]2C=C[C@@H]1c1ccccc12 101037030 PGMBBRDTYVLHNO-AXTRIDKLSA-N 172.227 2.188 0 40 AEAB Nc1cncc2[nH]cc(C(F)F)c12 575628878 FJPTUEXOGBWWSI-UHFFFAOYSA-N 183.161 2.083 0 40 AEAB CCP(=O)(CC)c1ccccc1O 3165349 UJRUHEGTDJXEHA-UHFFFAOYSA-N 198.202 2.420 0 40 AEAB COc1cc(C)c([C@@H](C)N)cc1OC 3705556 UFNNTVUTJZZQGV-MRVPVSSYSA-N 195.262 2.032 0 40 AEAB in-vitro NC(=O)C12CCC3C[C@@H](C[C@@H](C3)C1)C2 12341361 ATQTYWJRJMVUJN-PYDJHFLYSA-N 193.290 2.078 0 40 AEAB OCc1ccsc1Br 12370566 BOJYRNFSHPAZBL-UHFFFAOYSA-N 193.065 2.003 0 40 AEAB Cc1csc(NC[C@@H]2CCCO2)n1 21013645 VWLMRMKWLYRBMA-QMMMGPOBSA-N 198.291 2.042 0 40 AEAB CC(=O)CCc1ccc(C)o1 22113269 CWKYCXPGVIFXOH-UHFFFAOYSA-N 152.193 2.110 0 40 AEAB Clc1cc(-c2ccccn2)ncn1 26420727 SOKNSHMNCOTVQP-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB Cc1ccc(-[n+]2ccccc2)cc1 34445584 UEOOUARIKDTDPV-UHFFFAOYSA-N 170.235 2.272 0 40 AEAB C=CC(=O)NC[C@H](C)c1ccccc1 36334624 VPQRXNPZRKDWPR-JTQLQIEISA-N 189.258 2.092 0 40 AEAB Cc1cc(C)c(F)c(C)n1 39051559 IHBSBVLRBQGEMQ-UHFFFAOYSA-N 139.173 2.146 0 40 AEAB C1CCC([C@H]2CCCNC2)C1 39090957 KUNYOMAMUNKINB-JTQLQIEISA-N 153.269 2.176 0 40 AEAB CC(C)O[C@@H](CN)c1ccccc1F 43047677 RFKDHKFUALWOTR-NSHDSACASA-N 197.253 2.251 0 40 AEAB CC(C)(C)n1sc(Cl)cc1=O 44563811 XVHZFBOFVTZDHG-UHFFFAOYSA-N 191.683 2.318 0 40 AEAB in-vitro NC(=S)c1cc(Cl)ccc1F 52859408 FCUGDACQZPGSGI-UHFFFAOYSA-N 189.642 2.113 0 40 AEAB Cc1ccc(C2(CN)CC2)cc1C 61681208 KKAUCWBBFIWROI-UHFFFAOYSA-N 175.275 2.294 0 40 AEAB O=C1CCCC[C@@H]1C1CC1 70736218 SLWWSVMYVPWUEA-MRVPVSSYSA-N 138.210 2.156 0 40 AEAB CC(C)(C)[C@H]1CCc2oc(N)nc2C1 72210092 SRQCEGFXIIZCEX-ZETCQYMHSA-N 194.278 2.408 0 40 AEAB Cc1cc(F)nc(Cl)c1 79007091 NAFOEXIUMUSXLY-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB c1ccc2c3c([nH]c2c1)CCCO3 91356205 LIJWFPFREDVZFQ-UHFFFAOYSA-N 173.215 2.493 0 40 AEAB CN[C@H](C)Cc1c[nH]c2ccccc12 517224 HUWIYJREHSBOEO-SECBINFHSA-N 188.274 2.318 0 40 AEAB biogenic,in-vitro CC[C@]1(C)Cc2ccccc2C(=O)N1 3899886 QREIIJPDXSESQE-GFCCVEGCSA-N 189.258 2.141 0 40 AEAB CC1=CCC2(COCOC2)[C@H](C)C1 4863205 DUJXJNNMWVUJFF-SNVBAGLBSA-N 182.263 2.353 0 40 AEAB Cc1nc([C@H]2CCCNC2)sc1C 11632020 PWMLYPKAABAYEF-VIFPVBQESA-N 196.319 2.227 0 40 AEAB in-vitro C[C@H]1C[C@H]1C(=O)NCc1cccs1 12884429 OZBMSIXVNJJSCK-IONNQARKSA-N 195.287 2.020 0 40 AEAB Cc1ccsc1-c1cc(N)on1 20078665 VJLJWUAQRRCZHY-UHFFFAOYSA-N 180.232 2.294 0 40 AEAB Cc1ccc(NCCC(=O)O)cc1C 20133723 WSXNENBASRQABV-UHFFFAOYSA-N 193.246 2.190 0 40 AEAB OCc1ccc(SC(F)F)cc1 32627931 YKCIPFKQNNCPGG-UHFFFAOYSA-N 190.214 2.494 0 40 AEAB in-vitro S=C1NCCc2ccc(Cl)cc21 36404820 FYIUMGHOLSDVKM-UHFFFAOYSA-N 197.690 2.161 0 40 AEAB Cc1cccc([C@@H]2C[C@@H]2CN)c1 41167676 PDGGJTWTUULHJG-MNOVXSKESA-N 161.248 2.057 0 40 AEAB CN(C)Cc1cccc(S)c1 45206627 OSIHHJOEIBCSIA-UHFFFAOYSA-N 167.277 2.037 0 40 AEAB CCc1ncnc(Cl)c1C 45955913 PJHJVRWXUUBDOV-UHFFFAOYSA-N 156.616 2.001 0 40 AEAB NCc1ccc(-c2ccoc2)cc1 68978233 YDQLXTNSUWWUFZ-UHFFFAOYSA-N 173.215 2.405 0 40 AEAB N[C@H]1CCO[C@H](c2ccc(F)cc2)C1 69851215 KLNFGQMAZRFKQP-QWRGUYRKSA-N 195.237 2.005 0 40 AEAB in-vitro CNC[C@@H]1C[C@@H]1c1cccc(F)c1C 70452860 QDRDXYHZHXLWGU-ONGXEEELSA-N 193.265 2.457 0 40 AEAB CNCc1c[nH]c2ccc(F)cc12 82587879 HENQNXDSAFLWPN-UHFFFAOYSA-N 178.210 2.026 0 40 AEAB CC[C@H](C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 102582720 RAFFKKVCWYQIGG-NAKRPEOUSA-N 195.306 2.337 0 40 AEAB Cc1ccc(N[C@@H]2CC23CCC3)nn1 721178979 WTKNVKRSDNYYOF-SECBINFHSA-N 189.262 2.140 0 40 AEAB COC(C(F)(F)F)C(F)(F)F 2019801 VNXYDFNVQBICRO-UHFFFAOYSA-N 182.063 2.126 0 40 AEAB CC(C)CC(C)(C)[C@H](C)O 2145258 PNCCXTCWYPQYEO-QMMMGPOBSA-N 144.258 2.440 0 40 AEAB Cc1cc(C)cc(/C=C/C(=O)O)c1 2504889 KNCJKIAOBVEDSY-ONEGZZNKSA-N 176.215 2.401 0 40 AEAB in-vitro CCNc1nc(Cl)cc(Cl)n1 4938379 JDWUPHRMFWCUBA-UHFFFAOYSA-N 192.049 2.215 0 40 AEAB in-vitro Cc1cc(C)c([C@H](C)NN)c(C)c1 19272122 LPZQBOTUIUBIBP-JTQLQIEISA-N 178.279 2.136 0 40 AEAB COCCN[C@H](C)c1ccc(C)s1 19881761 GKJZRXGHGVHBDX-SECBINFHSA-N 199.319 2.354 0 40 AEAB C[C@H]1CCCC[C@H]1NC1CC1 22144329 MQBABLCKMOESHI-WCBMZHEXSA-N 153.269 2.317 0 40 AEAB CCOC(=O)C1=C[C@H]2C=CC=CC2=C1 22996571 XSFUVXFWCOXDQT-SECBINFHSA-N 188.226 2.158 0 40 AEAB CCOc1ccc(C(=O)CC)c(O)c1 30769093 WOBHPRFEQHXFLG-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB Cc1c(C(=O)O)oc2ccc(N)cc12 32501315 QQRJGKCNGLVTBV-UHFFFAOYSA-N 191.186 2.022 0 40 AEAB C/C=C/C=C/CCCCO 38292401 RUXSZVQHBBHETK-MQQKCMAXSA-N 140.226 2.281 0 40 AEAB N[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1 43388980 LVNZCEIVEMZSLV-IMTBSYHQSA-N 185.629 2.294 0 40 AEAB in-vitro CC(=O)Cc1ccc(F)c(F)c1F 43502163 NKYJQKHIYVPNMQ-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB O=Cc1ccc(F)cc1OC(F)F 47203355 WNGXBLYCEZMXEG-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB CCCN[C@@H]1CCc2ncsc2C1 60206457 NHAJAABVIJADQA-MRVPVSSYSA-N 196.319 2.000 0 40 AEAB Nc1ccc(C(F)F)cc1 71791094 FRVATKJLVXRQHU-UHFFFAOYSA-N 143.136 2.206 0 40 AEAB in-vitro CNC(=O)c1ccc(C)cc1Cl 72127986 XLHJYOINQKKQNL-UHFFFAOYSA-N 183.638 2.008 0 40 AEAB C[C@H]1CC(C)(C)CC[C@@H]1N 72309480 UGNHWQCRWIYFFU-YUMQZZPRSA-N 141.258 2.160 0 40 AEAB in-vitro O=Cc1cc(C2CCCC2)on1 82404071 OMTVYJFXGGVNED-UHFFFAOYSA-N 165.192 2.145 0 40 AEAB CCCC[C@H]1C[C@H](O)CN1CC(C)C 217880780 XQKHTYGYGDAATB-RYUDHWBXSA-N 199.338 2.268 0 40 AEAB CC(C)Oc1ccccc1C1CNC1 238159943 FWALOSCEPJKLLI-UHFFFAOYSA-N 191.274 2.161 0 40 AEAB CC(C)(C)NC[C@H]1COC(C)(C)C1 256050926 HANIZUPHZMKRIQ-VIFPVBQESA-N 185.311 2.190 0 40 AEAB C[C@@H](Oc1ncccc1F)C1CC1 585654844 UOHSEBAPRGLSGE-SSDOTTSWSA-N 181.210 2.398 0 40 AEAB CC(=O)Cc1cc(F)cc(F)c1 2518653 GANUXJOOWCWFLI-UHFFFAOYSA-N 170.158 2.096 0 40 AEAB O[C@H]1CCC[C@H]2CCCC[C@H]12 4368162 NDZOISQLWLWLEW-UTLUCORTSA-N 154.253 2.338 0 40 AEAB Cc1ccc2nc(C)cnc2c1 6071418 SOQSYPXEUMFRPU-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB CON[C@@H](C)Cc1ccc(Cl)cc1 8618957 HRVTVPQEEYVCLM-QMMMGPOBSA-N 199.681 2.422 0 40 AEAB Cc1ccc([C@@H]2NCCS2)s1 35504624 WDAVZGAZAQLSBN-MRVPVSSYSA-N 185.317 2.392 0 40 AEAB CCC[C@@H]1CCC(=O)[C@H](C(C)=O)C1 43651609 PYJLSHIZOKFPON-ZJUUUORDSA-N 182.263 2.361 0 40 AEAB O=C(O)C1CC(c2ccc(F)cc2)C1 47843964 FEVYXDFIUWVWRC-UHFFFAOYSA-N 194.205 2.404 0 40 AEAB in-vitro Cc1ccc([C@@H]2CCCC[C@@H]2O)cn1 62950539 QPFDXEBJHGELBE-RYUDHWBXSA-N 191.274 2.409 0 40 AEAB Cc1ccccc1OC[C@@H]1CCOC1 70234508 ISWIZAZJXFKIDW-LLVKDONJSA-N 192.258 2.410 0 40 AEAB OC[C@H]1CCCCN1c1ccccc1 82046632 BNDNPZOALFZNEP-GFCCVEGCSA-N 191.274 2.038 0 40 AEAB in-vitro CCCn1cnc2ccc(N)cc21 95921975 GHNUVXILNKQHPB-UHFFFAOYSA-N 175.235 2.029 0 40 AEAB CCc1ccccc1C[C@@H](C)O 96543440 IZLFCDFSMLAYGR-SECBINFHSA-N 164.248 2.172 0 40 AEAB Cc1cccc2sc(=N)n(C)c12 101352684 YUZCYOZYHPWTHV-UHFFFAOYSA-N 178.260 2.028 0 40 AEAB OC12C([C@H]3CC[C@@H]1C3)[C@@H]1CC[C@@H]2C1 104293066 WNXBMIWAJUGGSN-AJNFLOCTSA-N 178.275 2.194 0 40 AEAB Cc1cc(Br)sc1N 107087169 CVPZYRPZEGEBTM-UHFFFAOYSA-N 192.081 2.401 0 40 AEAB F[C@H]1CNCC[C@H]1c1ccccc1 107275000 RTERFKJZGYQKJT-QWRGUYRKSA-N 179.238 2.102 0 40 AEAB COC(=O)[C@@H]1C[C@H]1c1ccccc1F 144831071 GJYVOSIUBYVYFI-DTWKUNHWSA-N 194.205 2.102 0 40 AEAB CCC[C@@H]1C[C@H](OCC(C)C)CN1 217857490 UQTHKWQLOJEZHN-MNOVXSKESA-N 185.311 2.190 0 40 AEAB CCCn1cccc1CN1CCCC1 225309020 QFFKEFWXIVXLRQ-UHFFFAOYSA-N 192.306 2.494 0 40 AEAB NC[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]2C1 1255523 ARWZOMADXPOLDP-LNFKQOIKSA-N 165.280 2.162 0 40 AEAB CCOCCn1cnc2ccccc21 2308020 JBJUUEWWQLMAJH-UHFFFAOYSA-N 190.246 2.073 0 40 AEAB CCCSc1snnc1C 3125370 PLKOVLHVWUYOQL-UHFFFAOYSA-N 174.294 2.349 0 40 AEAB CCCC1=N[C@@H](C)CS1 5417592 AXUUZBVFOLXSFC-LURJTMIESA-N 143.255 2.320 0 40 AEAB COCc1ccc2ccccc2n1 11535827 CJCGBPVQHQMDIG-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB Cc1ccn(CC(F)(F)C(F)F)n1 12395853 XRECREHNEWMQAT-UHFFFAOYSA-N 196.147 2.092 0 40 AEAB CC(C)N1CCCCCC1 15920518 BXVAVXHPXVAUBU-UHFFFAOYSA-N 141.258 2.271 0 40 AEAB Cc1ccc(S[C@@H]2CCNC2)cc1 34103772 YWZVTGOSHIRQOP-LLVKDONJSA-N 193.315 2.449 0 40 AEAB CCOC(OCC)c1cccnc1 34499963 WOYFJEIZEYVOGH-UHFFFAOYSA-N 181.235 2.153 0 40 AEAB Fc1cnc(Cl)cc1F 39050258 NKHHRTHUHYUPCZ-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB COc1ccc2nc(S)oc2c1 39116860 ZEIPATHNNKGIFH-UHFFFAOYSA-N 181.216 2.125 0 40 AEAB O=C1CCC[C@H](c2ccccn2)C1 39147874 BOUYKDHSCXCQCS-VIFPVBQESA-N 175.231 2.308 0 40 AEAB CC1=C[C@@H]2CC(=O)C[C@H](C1)C2 39215898 WHCVIUFGYHCQID-DTWKUNHWSA-N 150.221 2.322 0 40 AEAB Oc1ccc2c(c1)CCCCO2 40543822 ABWGVDWUQJTHLG-UHFFFAOYSA-N 164.204 2.107 0 40 AEAB c1ccc2c(c1)nc1n2CCCCN1 82391671 MYPNNPDHLDZJRX-UHFFFAOYSA-N 187.246 2.242 0 40 AEAB Cc1occc1CNC1CCC1 85396641 PGLUDKQRDUCSJW-UHFFFAOYSA-N 165.236 2.230 0 40 AEAB COc1c(Cl)ccnc1Cl 95346844 RTLLDGMXZMTOLG-UHFFFAOYSA-N 178.018 2.397 0 40 AEAB Cc1cc(N)cc2ccoc12 95922436 QDEMNRTYZBBVAI-UHFFFAOYSA-N 147.177 2.323 0 40 AEAB CC(=O)CC(=O)c1ccc(C)cc1C 101838508 YMJBWCNZIKCHER-UHFFFAOYSA-N 190.242 2.465 0 40 AEAB c1ccc(OC2CSC2)cc1 38023 OZUBJCPKTLDTGX-UHFFFAOYSA-N 166.245 2.181 0 40 AEAB c1ccc(CCn2cccc2)nc1 138285 FIVQLUUKBVMTHL-UHFFFAOYSA-N 172.231 2.126 0 40 AEAB CC(C)N1C[C@H]1c1ccccc1 1667850 PPBMXFCPLNONPZ-PXYINDEMSA-N 161.248 2.452 0 40 AEAB CC1=CC[C@@H]([C@@H](C)CO)CC1 4528590 ZTYHGIAOVUPAAH-VHSXEESVSA-N 154.253 2.361 0 40 AEAB endogenous,in-man Cc1sccc1S 5765013 AQXLMAYNBMTBHD-UHFFFAOYSA-N 130.237 2.345 0 40 AEAB endogenous,in-man Cc1ccc(N)c(OC(F)F)c1C 13609263 XQJMXQBYBJTSIZ-UHFFFAOYSA-N 187.189 2.487 0 40 AEAB COc1cccc2c1CC=C2 16083250 AAFRBPFPAYJCDK-UHFFFAOYSA-N 146.189 2.265 0 40 AEAB CCCCc1ccc(Cl)nn1 34423038 ZUYPGQOAHQMNLO-UHFFFAOYSA-N 170.643 2.473 0 40 AEAB in-vitro CCN[C@H](CC)c1ccncc1 37467644 AMLONKVNYUAMSB-SNVBAGLBSA-N 164.252 2.142 0 40 AEAB in-vitro COCOc1cccc(F)c1Cl 38363548 IVWPCOIIEPDQOW-UHFFFAOYSA-N 190.601 2.462 0 40 AEAB Cn1ccc(=O)c2cccc(Cl)c21 40164084 ORWSVSIXPACTKV-UHFFFAOYSA-N 193.633 2.192 0 40 AEAB CNC[C@H]1C[C@@]1(C)c1ccccc1C 54589978 RIJAIMIEOIZJQV-DGCLKSJQSA-N 189.302 2.492 0 40 AEAB NCC1(c2cccc(F)c2F)CCC1 75933918 BRLKKQVFTFBKMB-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB O=C(c1ccccc1F)C(F)F 137948612 ROMXIJKGAUMYOY-UHFFFAOYSA-N 174.121 2.274 0 40 AEAB CN/C(C)=C(/[O])c1ccc(C)cc1 1560405210 PBZDOCCZKYSBSX-UHFFFAOYSA-N 176.239 2.333 0 40 AEAB Cc1ccc(C(=N)N)c2ccccc12 1442731 PCBOCOOQNVBCNW-UHFFFAOYSA-N 184.242 2.432 0 40 AEAB CC(=O)CC(=O)O[C@H]1CCCC[C@H]1C 1684776 AENUDRNWCQJABE-SCZZXKLOSA-N 198.262 2.087 0 40 AEAB CC(=O)O[C@@H]1C[C@@H]2CCCC[C@@H]21 5409943 RBMSNDOXMMVUIK-LPEHRKFASA-N 168.236 2.128 0 40 AEAB CCOC(=O)/C=C(/C)C(C)C 15120886 UQNNNILWTLCUDU-VURMDHGXSA-N 156.225 2.152 0 40 AEAB CC(C)C[C@@H](C)n1nccc1N 19255692 FUJCCCHBIFUABO-MRVPVSSYSA-N 167.256 2.072 0 40 AEAB in-vitro C[C@@H](O)[C@@H]1C[C@@H]1c1ccccc1F 20391979 INGHJOQUPRFQII-FKTZTGRPSA-N 180.222 2.310 0 40 AEAB CCc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 20392044 SALSHFOAPVYIEB-MNOVXSKESA-N 190.242 2.437 0 40 AEAB COc1cc2c(c(OC)c1)NCCC2 22212831 SRCNYBNTGUCZJF-UHFFFAOYSA-N 193.246 2.062 0 40 AEAB CC[C@H](O)c1cc(C)ccc1OC 32007444 KOTNNLQJPSBEIM-JTQLQIEISA-N 180.247 2.447 0 40 AEAB in-vitro Cc1ccccc1[C@@H]1CN[C@H](C)CO1 32008384 OLLIJLILAIMCRH-PWSUYJOCSA-N 191.274 2.044 0 40 AEAB in-vitro CCOc1cccc(C[C@H](C)O)c1 32134614 IEYIIIRTSUJKCK-VIFPVBQESA-N 180.247 2.009 0 40 AEAB C1CCC2(CC1)CCCCN2 32135364 KFUMPAQRSZKENV-UHFFFAOYSA-N 153.269 2.463 0 40 AEAB CC[C@@H]1CCCC[C@H]1C(=O)O 34214020 BYSURPXRUHUJMH-HTQZYQBOSA-N 156.225 2.287 0 40 AEAB in-vitro O=C(O)[C@H]1CCCc2sccc21 61327281 XGGAZRNXSISDNN-ZETCQYMHSA-N 182.244 2.253 0 40 AEAB Cc1ccc(C)c(C2(N)CC2)c1 71495675 NYKRQDBFZFYGLW-UHFFFAOYSA-N 161.248 2.251 0 40 AEAB CSc1cc(O)cc(F)c1 95723270 KXNRPSUXJQMLPS-UHFFFAOYSA-N 158.197 2.253 0 40 AEAB in-vitro Oc1cc(Cl)cc(C(F)(F)F)n1 95761668 LNTLUQMPRZENCS-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB Cc1nc(-c2cc[nH]c2)cs1 95883940 YLCDKQZISAADEP-UHFFFAOYSA-N 164.233 2.447 0 40 AEAB in-vitro O=C1[C@@H]2CC3C[C@@H]1CC(Cl)(C3)C2 100011604 JPEOUSFBWXVGFX-FATLICPNSA-N 184.666 2.373 0 40 AEAB C1C[C@H]2C[C@@H]3N=N[C@@H]2C[C@H]13 101002900 HUJSXICBJBUABX-DKXJUACHSA-N 136.198 2.009 0 40 AEAB CC(=O)c1cc(Cl)c(N)cc1C 199544498 LRWOCFILWWROIP-UHFFFAOYSA-N 183.638 2.433 0 40 AEAB CCCO[C@@H]1CN[C@@H](CC(C)C)C1 217852530 OAIGCCXYCSJLSO-QWRGUYRKSA-N 185.311 2.190 0 40 AEAB CC(C)C[C@H]1C[C@@H](OCC2CC2)CN1 217867025 MYNQDHWWOYYIKI-NWDGAFQWSA-N 197.322 2.190 0 40 AEAB COCOc1cccc(F)c1C 1083799981 IQTKCOWFPSRMNN-UHFFFAOYSA-N 170.183 2.117 0 40 AEAB CC(C)(C)OC(=O)n1ccc(C=O)c1 1660843 SRCROGUSYNRTRE-UHFFFAOYSA-N 195.218 2.084 0 40 AEAB C=Cc1cc(OC)c(O)c(OC)c1 2010767 QHJGZUSJKGVMTF-UHFFFAOYSA-N 180.203 2.052 0 40 AEAB biogenic,in-vitro Fc1cccc2nc(S)oc12 2506802 KQULXBZFTSJHJQ-UHFFFAOYSA-N 169.180 2.256 0 40 AEAB OCCCCNc1ccc(F)cc1 2597420 CLRMKAVGSIJKOJ-UHFFFAOYSA-N 183.226 2.010 0 40 AEAB in-vitro C[C@H]1CO[C@@H]([C@H]2CC=CC[C@@H]2C)O1 4536133 FAIAUYJGTRXRIK-XWLWVQCSSA-N 182.263 2.350 0 40 AEAB CN(C)C(=O)OC[C@@H]1C=CCCC1 4769517 MWAMIHWCJMDIDV-SECBINFHSA-N 183.251 2.041 0 40 AEAB CNC[C@H](C)C1CCCCC1 6020761 AGJJTKRYTPXPGM-VIFPVBQESA-N 155.285 2.422 0 40 AEAB in-vitro CC(C)c1ccccc1CCO 15441136 CEDISSHWOIDDJR-UHFFFAOYSA-N 164.248 2.345 0 40 AEAB COC[C@@H](C)N[C@H](C)c1cccs1 19904627 SYGXRDNHMVQHCH-RKDXNWHRSA-N 199.319 2.434 0 40 AEAB Fc1ccc2c(c1Cl)CCNCC2 29060825 IURJRYKQHTZROT-UHFFFAOYSA-N 199.656 2.167 0 40 AEAB COC(C)(C)c1ccc(C=O)cc1 34227438 OSRMNGFVPJAIMS-UHFFFAOYSA-N 178.231 2.381 0 40 AEAB CCC(=O)c1ccc(F)cc1OC 34449557 APKGZVZDLKBDEG-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Cc1c(F)cc(F)cc1C=O 38529971 MTPAERCJUJOIAH-UHFFFAOYSA-N 156.131 2.086 0 40 AEAB c1ccc2c(c1)CC([C@H]1CCNC1)C2 70627743 MLGFWDSKPJRVAW-LBPRGKRZSA-N 187.286 2.011 0 40 AEAB Cc1c(F)ccc2c1CCN2 211866157 BIYOSVXYIBFYDD-UHFFFAOYSA-N 151.184 2.102 0 40 AEAB CCCC[C@@H]1C[C@@H](O)CN1CC1CC1 217881948 HADZCTBNJRBSNS-VXGBXAGGSA-N 197.322 2.022 0 40 AEAB Cc1ncnc(NC2CCC2)c1C 1337726270 XONQDSRGDSUSSD-UHFFFAOYSA-N 177.251 2.058 0 40 AEAB CCOC(=O)CCCC(C)C 1665977 VUOGVGBBHBPFGM-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB in-man OCc1ncc(-c2ccccc2)s1 1708688 ZKQNZTYJCCNVKZ-UHFFFAOYSA-N 191.255 2.302 0 40 AEAB CCc1cc(CC)c(N)c(C)c1N 1841431 RQEOBXYYEPMCPJ-UHFFFAOYSA-N 178.279 2.284 0 40 AEAB CCCC[C@@H](C(=O)O)n1cccc1 2493496 SDGVPSSJMSATMT-VIFPVBQESA-N 181.235 2.304 0 40 AEAB CC(=O)Cc1c[nH]c2cccc(F)c12 2539061 BNGKIWVXUJCOAX-UHFFFAOYSA-N 191.205 2.439 0 40 AEAB CC(C)CNC[C@H]1CCOC(C)(C)C1 4073243 PDIAUMAGVLKNQE-NSHDSACASA-N 199.338 2.437 0 40 AEAB biogenic c1cc2nsnc2c2c[nH]cc12 6513304 GDEGMBYJRUNSBU-UHFFFAOYSA-N 175.216 2.173 0 40 AEAB Nc1ccc(Cc2ccccc2)nc1 35962329 NVUGFOCDBAMBFF-UHFFFAOYSA-N 184.242 2.255 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@@H]1[C@H](C)N 36056695 JDWXHVHRWUWYGK-JMJZKYOTSA-N 191.274 2.146 0 40 AEAB O=C(O)CC1=Cc2ccccc2C1 39236538 DOVZNFSFVOYBQF-UHFFFAOYSA-N 174.199 2.101 0 40 AEAB CCN1CCC[C@H]1CNCC(C)(C)C 41051130 AAUZNYXNBOCMCW-NSHDSACASA-N 198.354 2.106 0 40 AEAB C[C@H](c1ccccc1)C1OCCO1 492761 SATZAQAJSHXNSJ-SECBINFHSA-N 178.231 2.163 0 40 AEAB in-vitro FC(F)[C@@H](F)C(F)(F)F 2584362 FYIRUPZTYPILDH-PVQJCKRUSA-N 152.037 2.152 0 40 AEAB CC(C)OCc1ccc(C(=O)O)cc1 3491483 CDUSEBOKXBZUSG-UHFFFAOYSA-N 194.230 2.310 0 40 AEAB in-vitro CNCC[C@H](C)c1cccs1 11630039 HCQLWNQBTRWRPK-QMMMGPOBSA-N 169.293 2.461 0 40 AEAB CCCCNC[C@@H]1CCCCN1CC 22073514 CXJIFEFJIHZQGE-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB O=Cc1nnc(-c2ccccc2)s1 34412326 SKGLVVWEUSDARD-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB Cc1cccc([C@@H]2C[C@H]2[C@@H](C)O)c1 34702395 ULKRSZQLEFDKMZ-USWWRNFRSA-N 176.259 2.479 0 40 AEAB CSc1cccc(C(C)=O)n1 39072092 WYCZUJDMVMKWGL-UHFFFAOYSA-N 167.233 2.006 0 40 AEAB CC(=O)c1ccc(O)c(C)c1C 39647906 JCDLXVCLDCNQGT-UHFFFAOYSA-N 164.204 2.212 0 40 AEAB Cc1ccccc1[C@@H]1CN[C@H](C)C1 68576642 TZDTZINRPCSMRZ-MNOVXSKESA-N 175.275 2.460 0 40 AEAB in-vitro CO[C@@H]1CCCC[C@@H]1CCNC1CC1 85396352 HBNPELOPHMIBSB-ZYHUDNBSSA-N 197.322 2.334 0 40 AEAB CC[C@@H]1Oc2ccccc2C1=O 100301147 DDIIPWRNYXSFPL-QMMMGPOBSA-N 162.188 2.040 0 40 AEAB CC(C)n1nc(C(F)F)cc1O 108313433 XMVJRTBSLUCNQB-UHFFFAOYSA-N 176.166 2.107 0 40 AEAB CC(C)(C)N1C[C@H]2CC=C(O)[C@@H]2C1 521824919 YNYIXZPHSFSVEH-RKDXNWHRSA-N 181.279 2.179 0 40 AEAB CCCCC[C@H](O)C[C@@H](O)CCC 1696790 IAABKQHJKGRFAU-QWRGUYRKSA-N 188.311 2.479 0 40 AEAB CC1=C[C@@](C)(O)c2ccccc21 3848254 OLTGBBZNDCRRFH-LLVKDONJSA-N 160.216 2.311 0 40 AEAB c1ccc2[nH]c([C@@H]3CCOC3)nc2c1 13207459 FIIVPCQPXYNNTP-MRVPVSSYSA-N 188.230 2.067 0 40 AEAB in-vitro Cc1c(N)cccc1OC(F)F 35283182 REBSFMJFKKVQBS-UHFFFAOYSA-N 173.162 2.179 0 40 AEAB in-vitro CCC[C@@H](C(N)=O)c1ccccc1 69349248 DFYXUKXLHGGUEC-SNVBAGLBSA-N 177.247 2.056 0 40 AEAB c1ccc2c([C@@H]3CCNC3)c[nH]c2c1 70453466 QEHMBCDTVQBATA-SECBINFHSA-N 186.258 2.245 0 40 AEAB CCc1cc(OC)ccc1C=O 75546163 KNZNOAUEHPPANO-UHFFFAOYSA-N 164.204 2.070 0 40 AEAB in-vitro C=CC(=O)N[C@@H]1CCC[C@H](CC)C1 82848303 IXDCQHMHKNLNOK-VHSXEESVSA-N 181.279 2.257 0 40 AEAB O=C(O)c1cc(OCC2CC2)cs1 85656595 WLDSYILPCISHNT-UHFFFAOYSA-N 198.243 2.235 0 40 AEAB CC(C)(C)OC(=O)c1ccc(F)nc1 90558411 RZWMKWGTXCIWLV-UHFFFAOYSA-N 197.209 2.176 0 40 AEAB CCOc1cc(F)cc([C@@H](C)O)c1 95739434 HKJQPCYFUHPFTE-SSDOTTSWSA-N 184.210 2.278 0 40 AEAB Nc1cc2cc(F)cc(F)c2cn1 199563902 YGZZXMSMTKOCCD-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB COC(=O)[C@@H]1C[C@H]1c1cccc(C)c1 261302225 RIKRVONSHYCYON-WDEREUQCSA-N 190.242 2.272 0 40 AEAB Cc1cc(C)cc(O[C@@H]2CC[C@H]2O)c1 704022794 GDDWYPFFGQQRQP-VXGBXAGGSA-N 192.258 2.206 0 40 AEAB CN1c2ccccc2N(C)C1(F)F 2510709 FRUCITGQYAGWHT-UHFFFAOYSA-N 184.189 2.123 0 40 AEAB CCC(=O)[C@H](C)N(C)c1ccccc1 5499122 WJCUJVZFUOUVTB-JTQLQIEISA-N 191.274 2.490 0 40 AEAB CCCCc1c(O)cc(C)nc1O 8622475 YESBFODHRKRYPI-UHFFFAOYSA-N 181.235 2.144 0 40 AEAB C[C@H]1CC[C@@H](CO)[C@@H](C)C1 13765175 DGEPZINOUXMMAS-CIUDSAMLSA-N 142.242 2.051 0 40 AEAB CC(C)(C)C(F)(F)CC(=O)O 17414682 HFQMDEJNSDYUHD-UHFFFAOYSA-N 166.167 2.143 0 40 AEAB CC[C@H](C)NCc1cccc(O)c1 19882753 KKMBOIDPPNELMX-VIFPVBQESA-N 179.263 2.280 0 40 AEAB Clc1ncccc1-c1ccncn1 35246477 UKIGQCVXZFDVIG-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB COc1ccc(C(F)F)cc1CN 40449175 JNCQNTWTTBNLAC-UHFFFAOYSA-N 187.189 2.092 0 40 AEAB NCCCc1ccc2c(c1)CCCC2 41204853 BLQJGEKETQUNOJ-UHFFFAOYSA-N 189.302 2.457 0 40 AEAB Cc1ccc2c(c1)N[C@@H](C)CO2 62498515 SEFPQGGFTLHJHO-QMMMGPOBSA-N 163.220 2.188 0 40 AEAB FC1(F)CCCC1 63148372 QPTDDOUBRQFLQW-UHFFFAOYSA-N 106.115 2.196 0 40 AEAB COc1cccc2c(C)cc(N)nc12 72206413 UEMAWPNGJNOWLV-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB CC[C@@H](N)COCc1ccc(F)cc1 74496232 UXSVIVZVTUMMRF-LLVKDONJSA-N 197.253 2.080 0 40 AEAB CCOC(=O)c1ncc(C2CCC2)o1 96529271 FMWZYGNBUBBHOY-UHFFFAOYSA-N 195.218 2.119 0 40 AEAB CCCNc1cnn(CCC)c1 256050164 CZEVZLPSUYZOES-UHFFFAOYSA-N 167.256 2.115 0 40 AEAB COc1cc(C)c([C@H](C)O)c(C)c1 330279 AGRUUJHVSXQVDI-VIFPVBQESA-N 180.247 2.365 0 40 AEAB c1ccc(-n2cnc3ccccc32)nc1 387472 ZTJWSSVLQJKPTJ-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB CSc1nc2ccccc2n1C 1042135 WXOHRQAMBKXWME-UHFFFAOYSA-N 178.260 2.295 0 40 AEAB in-vitro Cc1cc(O)cc(C)c1/C=C/C(=O)O 2504946 RGHDMRMMDFDNEI-ONEGZZNKSA-N 192.214 2.107 0 40 AEAB COc1ccccc1[C@@H]1C[C@@H]1C(C)=O 20391998 SWFLCIUKEMWHPD-MNOVXSKESA-N 190.242 2.388 0 40 AEAB CNC(=O)Cc1ccc2ccccc2c1 33026335 NARDJKYNODCAIJ-UHFFFAOYSA-N 199.253 2.128 0 40 AEAB c1ccc2c(c1)OCS2 39198703 AIUOUEPKBRDPLG-UHFFFAOYSA-N 138.191 2.129 0 40 AEAB CC(C)(C)[C@@H]1CCC[C@H]1N 60714273 DMYNCEDNFZBVEH-HTQZYQBOSA-N 141.258 2.160 0 40 AEAB Cc1ccccc1[C@H]1CN[C@H](C)C1 68576639 TZDTZINRPCSMRZ-GHMZBOCLSA-N 175.275 2.460 0 40 AEAB in-vitro CCCCNC(=O)NC(C)(C)CC 72235977 RVZLCARLXQBWEJ-UHFFFAOYSA-N 186.299 2.274 0 40 AEAB O=Cc1c(F)ccc2cccnc12 75844175 RQPMTDCNBTVSGK-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB OC1(c2ccccc2F)CCC1 85754316 ZIPWXIUPQDYGFD-UHFFFAOYSA-N 166.195 2.197 0 40 AEAB O[C@H]1CC=C(Cl)c2cccnc21 88466472 RWPWQYXFGFYJBA-QMMMGPOBSA-N 181.622 2.098 0 40 AEAB Fc1ccc2c(c1)CNCC21CCC1 91368588 IDKVAAIEOASJQI-UHFFFAOYSA-N 191.249 2.351 0 40 AEAB in-vitro Oc1ccc(F)cc1OCC(F)F 169795935 GWXRKQSNGWZDRS-UHFFFAOYSA-N 192.136 2.175 0 40 AEAB CCCCN1C[C@H](O)C[C@@H]1CCC 199206850 WFBXWANWMQNCIC-WDEREUQCSA-N 185.311 2.022 0 40 AEAB CCCC[C@@H]1C[C@H](O)CN1CCCC 217879956 WGIMVCXZMNMXLW-NEPJUHHUSA-N 199.338 2.412 0 40 AEAB OCC1C[C@@H]2CCC[C@H](C1)C2F 225799243 SNKXHVKJZOJGAA-XWJSGITJSA-N 172.243 2.143 0 40 AEAB CCC(=O)c1cnccc1Cl 238246942 KHRFMVGTTMVMHZ-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB CCC(CC)C(=O)Nc1cc(C)on1 483571 YCKKMHDDMCBCLH-UHFFFAOYSA-N 196.250 2.358 0 40 AEAB Cc1cc2n(c1)CCn1cccc1-2 492886 RHKQEZIAXRLPAL-UHFFFAOYSA-N 172.231 2.279 0 40 AEAB CC(C)COC(=O)N1CCCCC1 1661111 NGXGHWAPEVIOJK-UHFFFAOYSA-N 185.267 2.265 0 40 AEAB C[C@@H](O)CO[C@H](C)c1ccccc1 1729712 SGIMSNMXCMANKD-NXEZZACHSA-N 180.247 2.145 0 40 AEAB CCCCOc1ccc(CCN)cc1 3603678 OIOGOZZYBQRPLA-UHFFFAOYSA-N 193.290 2.367 0 40 AEAB in-vitro CN(C)C(=N)c1ccc(Cl)cc1 4014387 LIPBGDOQGGYIKB-UHFFFAOYSA-N 182.654 2.227 0 40 AEAB Cc1cc(C)c2c(N)c(N)sc2n1 4623957 OMAGYASYWDZUGB-UHFFFAOYSA-N 193.275 2.078 0 40 AEAB CC1=COC(=O)[C@@H]2[C@@H](C)CC[C@@H]12 5759011 ZDKZHVNKFOXMND-CNUIFLNQSA-N 166.220 2.109 0 40 AEAB endogenous,in-man Cc1ccc2sc(N)nc2c1 11535750 MELAGXOBBSTJPI-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CC1=Nc2ccccc2[S@@](=O)(O)=N1 12433036 UPRMTMHUXKUYQW-UHFFFAOYSA-N 196.231 2.050 0 40 AEAB CCOc1cccc([C@H](C)NC)c1 34821880 LPGJELFPXWNLEC-VIFPVBQESA-N 179.263 2.366 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccc(F)cc1 54588616 IYRRLASAFLFIDO-GXSJLCMTSA-N 179.238 2.149 0 40 AEAB C[C@H](O)c1nc(C2CC2)cs1 68911676 VXRSKOZTZBUVAA-YFKPBYRVSA-N 169.249 2.074 0 40 AEAB in-vitro CC(C)(CO)CNc1ccccc1 82711364 WRFXVUPTTUCBJF-UHFFFAOYSA-N 179.263 2.117 0 40 AEAB C=CC(=O)N[C@@H]1CC[C@@H](C)[C@@H](C)C1 82846625 JNJJTFGZSVSXJM-KXUCPTDWSA-N 181.279 2.113 0 40 AEAB CCOc1cncc(C2CC2)c1 90413848 VTYQRQDPEUQVPG-UHFFFAOYSA-N 163.220 2.358 0 40 AEAB COc1cc(Cl)cc(N)c1C 95095528 HCOBIBJONVAGHH-UHFFFAOYSA-N 171.627 2.239 0 40 AEAB Nc1ccnc(C(F)(F)F)c1Cl 95768330 PHZLCWLYVCUQHC-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB Cc1ccc2c(c1)nc1n2CCC1 95922535 DODBQLGGTDXESX-UHFFFAOYSA-N 172.231 2.291 0 40 AEAB CCc1ccc2c(c1)[C@@H](C)CNC2 96526143 HWONVCYSDIJVGN-VIFPVBQESA-N 175.275 2.456 0 40 AEAB C[C@@H](N)[C@@H]1[C@H]2C[C@@H]3C[C@@H]2CC[C@@H]1C3 100474913 CRBXGHPKJQFTOK-ZSOJELSESA-N 179.307 2.406 0 40 AEAB Cc1cnn(CC2CCCC2)c1 307123622 XRVYMJWOCPYXKD-UHFFFAOYSA-N 164.252 2.382 0 40 AEAB CC1(C)CN=C(c2ccccc2)NC1 254788 UXKJQFPDYOBGOV-UHFFFAOYSA-N 188.274 2.063 0 40 AEAB CC(C)(C)C(=O)CN1CCCCC1 1662153 USQNPHHOUNBWGO-UHFFFAOYSA-N 183.295 2.088 0 40 AEAB CC[C@H](C)CCCC(=O)O 5924641 OJTHHBCWUMTZEY-ZETCQYMHSA-N 144.214 2.287 0 40 AEAB CC(C)(CNC1CCCCC1)C(=O)O 8730709 MIGFZJHSSSOPET-UHFFFAOYSA-N 199.294 2.020 0 40 AEAB CC[C@H](C(=O)O)c1ccc(F)cc1 19726396 KQKOJJNAHZCQRX-VIFPVBQESA-N 182.194 2.404 0 40 AEAB in-vitro CN(Cc1cccs1)C(=O)C1CC1 33000353 WEVAGHLNFOQQGW-UHFFFAOYSA-N 195.287 2.117 0 40 AEAB Cc1ccc(C=O)c(S)c1 39062291 IOBQGBDPPIJYTD-UHFFFAOYSA-N 152.218 2.096 0 40 AEAB CC(=O)c1nc2cc(C)ccc2n1C 45238310 OKPSOFLNTJPFKF-UHFFFAOYSA-N 188.230 2.084 0 40 AEAB C[C@H]1CC(=O)c2ccoc2C1 57348196 ZHULAUSPJVAEMB-LURJTMIESA-N 150.177 2.045 0 40 AEAB Clc1nc(-c2cccs2)n[nH]1 64875238 KBQQFGVWQQMGIT-UHFFFAOYSA-N 185.639 2.187 0 40 AEAB Clc1ncnc2c1CCCCC2 71002687 NGAFCKBFBZWLMN-UHFFFAOYSA-N 182.654 2.399 0 40 AEAB CC(=O)N1CCCC[C@H]1c1ccoc1 72221631 OHYJWUXWJMAPAE-NSHDSACASA-N 193.246 2.353 0 40 AEAB C=C(OCC)c1cnccc1C 72482177 RZDZBDBCYHXKQI-UHFFFAOYSA-N 163.220 2.397 0 40 AEAB O=C(O)/C=C/SCc1ccco1 74942400 GTNXNVOMXUGSQS-HWKANZROSA-N 184.216 2.111 0 40 AEAB C[C@H](NC1CC1)c1ccccc1N 95097482 UCALTHHEKBFXIQ-QMMMGPOBSA-N 176.263 2.082 0 40 AEAB On1c(C(F)F)nc2ccccc21 96675739 HJDBPKDBLHEUQN-UHFFFAOYSA-N 184.145 2.211 0 40 AEAB O[C@@H]1CCC2=C(C1)[C@@H]1CC[C@@H]2C1 100520373 PMTGNAJHZAMDIW-IWSPIJDZSA-N 164.248 2.258 0 40 AEAB CCCCN1CCN[C@H]2CCCC[C@H]21 218827475 ITJJXSMXCSWTKU-NWDGAFQWSA-N 196.338 2.003 0 40 AEAB CN1C(C)(C)CC(C)(O)CC1(C)C 1582189 KFUQPNOFIUGHLY-UHFFFAOYSA-N 185.311 2.020 0 40 AEAB CCCCc1cc(O)ccc1O 1654155 XRCRJFOGPCJKPF-UHFFFAOYSA-N 166.220 2.440 0 40 AEAB in-vitro c1ccc(CCN2CCCC2)cc1 1668322 KLUCWWVQVUXBSE-UHFFFAOYSA-N 175.275 2.325 0 40 AEAB CC(C)(C)OC(=O)C(F)(F)Cl 2526215 CZLHJJSAELHRSE-UHFFFAOYSA-N 186.585 2.160 0 40 AEAB in-vitro CC1CCC(CCN)CC1 32005448 QCSKBIWUXCCOHJ-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB CC[C@H](O)Cc1ccc(C)cc1 32006311 FYGLQZUWRNFUKW-NSHDSACASA-N 164.248 2.308 0 40 AEAB in-vitro O[C@@H](C(F)F)C1CCCCC1 34599160 XQWBMOVANRFWLI-SSDOTTSWSA-N 164.195 2.193 0 40 AEAB O=c1[nH]c(-c2cccc(F)c2)cs1 34669795 QGYIVYQOWUOKBC-UHFFFAOYSA-N 195.218 2.243 0 40 AEAB in-vitro CN(C)c1ccc(C(=O)O)c(Cl)c1 36532964 ZDUUBBRIAMRINP-UHFFFAOYSA-N 199.637 2.104 0 40 AEAB CCCn1nc(C)c(C=O)c1Cl 40927252 JPQNHVPZVCNMPG-UHFFFAOYSA-N 186.642 2.067 0 40 AEAB C[C@@H](N)c1cc(F)c(F)c(F)c1 43392177 QWYPAKQHZBBLFE-SCSAIBSYSA-N 175.153 2.124 0 40 AEAB C1=C[C@@H](c2cncnc2)CCC1 45028383 ICFVAAYTQXDLJY-SECBINFHSA-N 160.220 2.300 0 40 AEAB CCc1nc2cc(N)ccc2s1 45238002 KAWIZZVMWIPGFT-UHFFFAOYSA-N 178.260 2.441 0 40 AEAB CSc1ccc(C)cc1CO 83224210 DLTJNORIHGBZOX-UHFFFAOYSA-N 168.261 2.209 0 40 AEAB CCn1c(SC)nc2cnccc21 83255426 UALNQATVAAZLBE-UHFFFAOYSA-N 193.275 2.173 0 40 AEAB in-vitro O=C1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 100008437 OMIDXVJKZCPKEI-XAVMHZPKSA-N 150.221 2.012 0 40 AEAB COc1ccccc1C/C(C)=C\CO 218693798 JEJQMVMDKYBNAL-YFHOEESVSA-N 192.258 2.176 0 40 AEAB CCn1c(CNC)ccc1CC(C)C 226020278 KCLXTSIOFDRSOI-UHFFFAOYSA-N 194.322 2.426 0 40 AEAB c1cc(C2CC2)nnc1OC1CCC1 585652127 KVWOOEZVERZQSK-UHFFFAOYSA-N 190.246 2.285 0 40 AEAB Cc1ccc([C@@H](O)c2ccncc2)cc1 378040 HCGGWUDKDIBCHO-CYBMUJFWSA-N 199.253 2.472 0 40 AEAB C[C@H]1[C@H](c2ccccc2)OCN1C 1582656 POZQVPIDBKNJTK-GXSJLCMTSA-N 177.247 2.036 0 40 AEAB CN(C)c1ccc2c(c1)CCCC2=O 5208189 KLJWFFXNAZUXFJ-UHFFFAOYSA-N 189.258 2.272 0 40 AEAB CC(=O)O[C@H]1CCC[C@H]2CC[C@@H]21 5409745 TYYHLWAJCCMWCH-GUBZILKMSA-N 168.236 2.128 0 40 AEAB CCOc1ccccc1/C=C\C(=O)O 5900835 UXTDCJJEJZCEBF-FPLPWBNLSA-N 192.214 2.183 0 40 AEAB CCOc1ncccc1Cl 14982382 MTTKGSCSPHCOOF-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB in-vitro O=C1Nc2ccccc2/C1=C\Cl 17020307 GXYRSFSDNHEUNL-FNORWQNLSA-N 179.606 2.218 0 40 AEAB CCCC(=O)Nc1ccc(F)c(N)c1 19401449 JVYDAFVCAHORBL-UHFFFAOYSA-N 196.225 2.147 0 40 AEAB Clc1cccc2c1C[C@H]1O[C@@H]21 19796237 FGNKVFCETNRQAB-BDAKNGLRSA-N 166.607 2.336 0 40 AEAB CC(C)C(=O)c1ccc(O)cc1 32144061 HUXBPJVVEDIIEO-UHFFFAOYSA-N 164.204 2.231 0 40 AEAB C=CC(=O)Nc1ccccc1CC 34091131 IILVREDLWCGIKN-UHFFFAOYSA-N 175.231 2.374 0 40 AEAB CCOC(=O)c1cc(CC)cnc1C 34295454 FPSIITQRJVXVIY-UHFFFAOYSA-N 193.246 2.129 0 40 AEAB N[C@H]1C[C@@H]1c1ccc(OC(F)F)cc1 37381568 SMNZDNYMLPJBCK-BDAKNGLRSA-N 199.200 2.103 0 40 AEAB CCn1ccc(=O)c2cccc(F)c21 40164114 DXCVKRVXCGYEQQ-UHFFFAOYSA-N 191.205 2.161 0 40 AEAB O=C(O)CCCc1ccsc1 43209715 QICKSFILIHOSPO-UHFFFAOYSA-N 170.233 2.155 0 40 AEAB CCC[C@H]1CCC(=O)[C@@H](C(C)=O)C1 43651615 PYJLSHIZOKFPON-VHSXEESVSA-N 182.263 2.361 0 40 AEAB CNCc1ccc(C)c(Cl)c1 63021627 WPKSXSOUDVLTOP-UHFFFAOYSA-N 169.655 2.368 0 40 AEAB NCc1cc(-c2ccoc2)cs1 70601148 VNQQQIFWQCDSID-UHFFFAOYSA-N 179.244 2.467 0 40 AEAB CNc1ccc(-c2ncco2)cc1 82529312 LOWRUXVQYUJGLN-UHFFFAOYSA-N 174.203 2.383 0 40 AEAB COc1ccc(Cl)nc1C 88189357 AGBIPADIJRZWJV-UHFFFAOYSA-N 157.600 2.052 0 40 AEAB in-vitro CC(C)c1ccc2o[nH]c(=O)c2c1 200214434 FFLGDRYDEYJRPF-UHFFFAOYSA-N 177.203 2.245 0 40 AEAB CCCNCCC[C@H]1CCCN1CC 218326822 YTHMHBHHVIWIFN-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CCCNCc1ccnn1[C@H](C)CC 256050941 HCYMCAYOVNEBQV-SNVBAGLBSA-N 195.310 2.354 0 40 AEAB C=CN1C(=O)OC[C@H]1c1ccccc1 1631547 SKPGTFFDNHRLGI-JTQLQIEISA-N 189.214 2.323 0 40 AEAB Cc1onc2ccccc12 1654179 ZOQDGMRYMRFKRV-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB O=C(O)c1occ(Cl)c1Cl 1668250 UIBLWJMAOKDSRF-UHFFFAOYSA-N 180.974 2.285 0 40 AEAB CCCC(=O)N1CCC[C@H](C)C1 5217946 UPYIVMOCCVOGRZ-VIFPVBQESA-N 169.268 2.045 0 40 AEAB c1cnc(N2CCc3ccccc32)nc1 12545797 WXWTXCBQSWGWJG-UHFFFAOYSA-N 197.241 2.171 0 40 AEAB Cc1[nH]cc2c1CC(C)(C)CC2=O 22126530 BTWKOSNJXLXUIQ-UHFFFAOYSA-N 177.247 2.478 0 40 AEAB CC(=O)c1ccc2c(c1)C[C@@H](C)N2 31947568 BCKBBHGWLPJPJH-SSDOTTSWSA-N 175.231 2.246 0 40 AEAB CC[C@@H](N)c1cnc(S)cc1C 72223792 RNEJJWYKTVJKCJ-MRVPVSSYSA-N 182.292 2.089 0 40 AEAB CC[C@H]1Oc2ccc(OC)cc2C1=O 82759541 UXKRTVAUPHNLHM-SECBINFHSA-N 192.214 2.049 0 40 AEAB NCc1ccc2c(c1)CCCS2 82872060 WEFHXQKAAMAHBX-UHFFFAOYSA-N 179.288 2.184 0 40 AEAB Cc1nc2ncc(Cl)nc2s1 85224710 HDSFRGYQJLGSHB-UHFFFAOYSA-N 185.639 2.048 0 40 AEAB CSc1nc(C)c2c(n1)SCC2 1636640 LJEXYUVDJXSZMP-UHFFFAOYSA-N 198.316 2.155 0 40 AEAB C[C@]1(c2ccccc2)CCC=[N+]1[O-] 2379153 NIVZQJGDYSKCLT-LLVKDONJSA-N 175.231 2.277 0 40 AEAB in-vitro c1ccc(N2CCCCCC2)nc1 5031635 WMUXUPJEKFKIAV-UHFFFAOYSA-N 176.263 2.462 0 40 AEAB Cc1sc(=S)n(C)c1C 5537596 MZBUJUWHEHJJKJ-UHFFFAOYSA-N 159.279 2.433 0 40 AEAB C[C@@H](N)c1ccc(F)cc1Cl 12506514 JTMGFESJCXOUCW-RXMQYKEDSA-N 173.618 2.499 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)NC1CCCCC1 12986020 XQAWJZJWBWYTTG-SCZZXKLOSA-N 181.279 2.091 0 40 AEAB Cc1ccc(C)c(C=O)c1C 14822214 NHMDCMLCZRILTI-UHFFFAOYSA-N 148.205 2.424 0 40 AEAB endogenous,in-man O=C1OCCC[C@@H]1c1ccccc1 28567563 APIRTAHEBTZNSZ-SNVBAGLBSA-N 176.215 2.107 0 40 AEAB CCN(C(=O)c1ccccc1)C1CC1 32760908 MPNSFILCJMAWQD-UHFFFAOYSA-N 189.258 2.311 0 40 AEAB NCc1cccc(F)c1C(F)(F)F 38529602 KLMQAQHIEMIVDJ-UHFFFAOYSA-N 193.143 2.303 0 40 AEAB Cc1ccccc1C(O)=S 38857208 BHJWUUSAMQADIT-UHFFFAOYSA-N 152.218 2.229 0 40 AEAB O=C(O)C1(c2cc(F)ccc2F)CC1 71507661 MNTNBKAEDAWDBJ-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB CC(C)C(=O)c1cccnc1F 75854559 TXGZZQUWICFSSH-UHFFFAOYSA-N 167.183 2.059 0 40 AEAB CCCN[C@@H](C)c1ccn(C)c1 78405915 IVMDERGVRUZWNW-VIFPVBQESA-N 166.268 2.086 0 40 AEAB CCCCC1CC(CNC)C1 85392901 GMCYVZIGXMHALZ-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB FC(F)/C=C\Cl 115003112 ILJQUKRTBVYTFL-UPHRSURJSA-N 112.506 2.004 0 40 AEAB c1csc(-c2csnn2)c1 1383119 IRKZMGOXQOITOZ-UHFFFAOYSA-N 168.246 2.267 0 40 AEAB CC(C)CO[C@H](C)CC(C)(C)O 2293893 KDLLOUBKJIAASK-SECBINFHSA-N 174.284 2.209 0 40 AEAB N=C(OC1CCCCC1)N1CCCC1 4803190 JRENDPPRQCEILZ-UHFFFAOYSA-N 196.294 2.366 0 40 AEAB C[C@@H]1[C@@H](c2ccccc2)OCN1C 5496861 POZQVPIDBKNJTK-KOLCDFICSA-N 177.247 2.036 0 40 AEAB biogenic,in-vitro CN(c1ccccc1)c1ccc(N)cn1 11757344 LFKITGZYAOJNQV-UHFFFAOYSA-N 199.257 2.432 0 40 AEAB CC(C)Oc1ccc(F)cc1N 19869268 PFIOWSAILYOJEY-UHFFFAOYSA-N 169.199 2.195 0 40 AEAB in-vitro Cc1cc(C)n(CC(C)C)n1 26547568 HVFCYFUYBQTYAG-UHFFFAOYSA-N 152.241 2.156 0 40 AEAB in-vitro Nc1ccc2cccc(C(=O)O)c2c1 34345295 BFBAHPDPLUEECU-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB NC1CC(c2ccc(F)cc2)C1 36840683 CFLMANZBPHTXSM-UHFFFAOYSA-N 165.211 2.030 0 40 AEAB in-vitro Cc1ccc([C@H](N)C(F)(F)F)o1 43610082 DZCLRWAAJGBYCK-LURJTMIESA-N 179.141 2.150 0 40 AEAB CCC(=O)NCc1ccc(C)c(F)c1 48331529 MBCZAAUAPJFSNV-UHFFFAOYSA-N 195.237 2.160 0 40 AEAB Fc1ccc2c(c1)CNCCS2 57218586 MJKYPBAXVHYWEY-UHFFFAOYSA-N 183.251 2.021 0 40 AEAB in-vitro CCCC[C@@H](N)C1CCC1 75496561 QRSWOXYRCCGZKY-SECBINFHSA-N 141.258 2.304 0 40 AEAB in-vitro CC1CCC(C[N+](=O)[O-])CC1 79373227 SYPKQQUMZNDEPJ-UHFFFAOYSA-N 157.213 2.089 0 40 AEAB C[C@@H](N)c1cc(-c2ccccc2)on1 83409272 IHUJKBJQQBXPNV-MRVPVSSYSA-N 188.230 2.361 0 40 AEAB C[C@@H]1CC=C(O)C12OCC(C)(C)CO2 100365784 BNIGKYVXJPFXJW-MRVPVSSYSA-N 198.262 2.237 0 40 AEAB O[C@H]1CCCc2c(F)cccc21 118861709 BMQLWJAPLLELEF-JTQLQIEISA-N 166.195 2.195 0 40 AEAB CCCOCc1ccnn1CCC 408716605 OTFLTTWWDPHTGV-UHFFFAOYSA-N 182.267 2.220 0 40 AEAB CC(C)(C)n1nc(C2CC2)cc1N 165393 OTJPHLDPFRTLNZ-UHFFFAOYSA-N 179.267 2.098 0 40 AEAB Cc1cc(C)[n+](Cc2ccccc2)cn1 331433 BSUZHXIGTHFMBO-UHFFFAOYSA-N 199.277 2.034 0 40 AEAB Cc1[nH]c2ccccc2c1CCCO 1581709 WEEOENRUEASLAA-UHFFFAOYSA-N 189.258 2.401 0 40 AEAB CCO[C@@H]1OCCCC1(C)C 1709998 FRGBAYZFKUCJID-MRVPVSSYSA-N 158.241 2.186 0 40 AEAB CCCC(=O)CCCC(=O)OCC 2379061 PNHVXYJIXFZRGA-UHFFFAOYSA-N 186.251 2.089 0 40 AEAB COc1ccc(NC(=S)S)cc1 2565030 XKXOWGIMYHPMBF-UHFFFAOYSA-N 199.300 2.322 0 40 AEAB O=c1c(Cl)coc2cc(O)ccc12 5731223 RQOTXVGXRZBLNZ-UHFFFAOYSA-N 196.589 2.152 0 40 AEAB in-vitro CCCCCN1C(=O)N=NC1=S 5732240 MADOONYLBHTTMX-UHFFFAOYSA-N 185.252 2.349 0 40 AEAB CSc1nc(Cl)cc2nccn12 8764163 KIXSIGPHKDVKFA-UHFFFAOYSA-N 199.666 2.105 0 40 AEAB in-vitro CCC(=O)N[C@H]1CCCC[C@@H]1C 12874415 XXVYEDZSAAYAMV-IUCAKERBSA-N 169.268 2.091 0 40 AEAB CNCCOc1ccc(Cl)cc1C 19094219 IWXWPYDUPVEBRT-UHFFFAOYSA-N 199.681 2.247 0 40 AEAB in-vitro Cn1ccc2ncc(Cl)cc21 32914952 XJBMOPLMFLLJND-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB Cc1ccccc1[C@H](O)C1CC1 37465590 KNIQSIAZIIYPCG-LLVKDONJSA-N 162.232 2.438 0 40 AEAB Cc1cc(CNCC2CC2)c(C)o1 37927759 OUOBMJWEYFGQEL-UHFFFAOYSA-N 179.263 2.396 0 40 AEAB COc1ccc(C[C@@H](N)C(C)C)cc1 38128701 RVYFDOMQGUWFOF-GFCCVEGCSA-N 193.290 2.221 0 40 AEAB CCc1cccc(F)c1C(=O)O 38540910 MFXILNDORCQUKP-UHFFFAOYSA-N 168.167 2.086 0 40 AEAB Fc1ccccc1-c1cn[nH]c1 49804761 YNFMOAIXQYPMME-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB in-vitro C[C@@](N)(Cc1ccccc1)C(F)F 87688206 UYRIUPLMVDLJGK-SNVBAGLBSA-N 185.217 2.212 0 40 AEAB CC(C)(C)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2 101678579 BQHMSUVJSDUCDP-BBBLOLIVSA-N 195.306 2.337 0 40 AEAB Cc1ncn(C(C)C)c1Cl 140676148 IBPFWMDZSDHMOJ-UHFFFAOYSA-N 158.632 2.426 0 40 AEAB COc1cc(C(=O)C2CC2)ccc1F 168639766 RPTFNLNFOXGXFO-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB NCc1ccn(C2CCCCC2)c1 223693467 XKJSNFCUTUGSEQ-UHFFFAOYSA-N 178.279 2.452 0 40 AEAB C[C@H]1[C@@H](c2ccccc2)[N@@]1C 1857897683 MKCZABZZOZOQTK-LSJOCFKGSA-N 147.221 2.062 0 40 AEAB CCCCC[C@H](C)CO 2042933 QZESEQBMSFFHRY-QMMMGPOBSA-N 130.231 2.195 0 40 AEAB in-vitro C[C@H]1[C@H](C)C[C@@H](C)C[C@H]1CO 4403717 UDZLQNHNNJSRPL-IMSYWVGJSA-N 156.269 2.297 0 40 AEAB C=C=C(OC=C)C(C)C 5380238 WLIFYRGOGBPUBW-UHFFFAOYSA-N 124.183 2.471 0 40 AEAB CC(C)CC(=O)NC1CCCC1 5384134 HUDGZCVYWZOBJV-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB Cc1ccc2c(CC(=O)O)c[nH]c2c1 20269206 NSQSUWPYDQJPAS-UHFFFAOYSA-N 189.214 2.103 0 40 AEAB in-vitro COc1ccc(/C=C/CC(=O)O)cc1 34349511 JDDLNCZCJYNBOJ-NSCUHMNNSA-N 192.214 2.183 0 40 AEAB O=C(O)CCc1cc2ccccc2[nH]1 35569694 HLSMPONBWJBOKA-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB Fc1cccc(-c2cccc(F)n2)n1 35653912 FFSAVYYXUGRNGE-UHFFFAOYSA-N 192.168 2.422 0 40 AEAB CC(C)[C@H](C)NCC1(O)CCCCC1 37885388 BYDCHQMUSSBSLB-NSHDSACASA-N 199.338 2.316 0 40 AEAB CC(C)C1CCC(NCCCO)CC1 54554586 HVJVYWIQUHNGAF-UHFFFAOYSA-N 199.338 2.173 0 40 AEAB Cc1cccc2oc(C(=O)O)cc12 59784487 SNKGYZVEYQQMFY-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB COc1cc(F)c(Cl)cc1N 67171990 GUFGWDIXDGKQTL-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB in-vitro Cc1ccnc([C@@H]2CCCCN2)c1 72211197 QVBVEBHUTILERR-JTQLQIEISA-N 176.263 2.205 0 40 AEAB Cc1cn[nH]c1-c1ccc(O)c(F)c1 85393657 DRTSIZYKBPUGLO-UHFFFAOYSA-N 192.193 2.230 0 40 AEAB C[C@@H](N)c1c(Cl)cncc1Cl 88189384 HWIGECABZBEBOC-SCSAIBSYSA-N 191.061 2.408 0 40 AEAB CC(C)Oc1cccc(C=O)c1F 90411275 YVPHKCJZJMJSJY-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB in-vitro Nc1ccc(F)c(OCC(F)F)c1 169800735 DEOJZKHQVGINCZ-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB O=C(O)c1c(F)cc2[nH]ccc2c1F 258007868 MNJWMXHQXANBGA-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB Cc1[nH]c2cccc(F)c2c(=O)c1C 685938150 DLEFZMXZSJTRHB-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB Cc1ccc([C@H](O)c2ccncc2)cc1 378038 HCGGWUDKDIBCHO-ZDUSSCGKSA-N 199.253 2.472 0 40 AEAB C/C=C1\OC(=O)c2ccccc21 507678 FLOWXWKOKRXGBR-MBXJOHMKSA-N 160.172 2.218 0 40 AEAB C[C@H]1CN(C)[C@H](C)c2cc[nH]c21 1044332 WVTOBSCFCZZSOE-JGVFFNPUSA-N 164.252 2.125 0 40 AEAB COc1ccccc1[C@H]1OC[C@H](C)O1 1677474 BCDSZJULBLLRHS-KWQFWETISA-N 194.230 2.129 0 40 AEAB O=C1OCC/C1=C\c1ccsc1 1715291 MKODOOPMMDQWPZ-VMPITWQZSA-N 180.228 2.078 0 40 AEAB Cc1c(C)c(C)c(N)c(N)c1C 2577658 IIXBOEDONSWOCD-UHFFFAOYSA-N 164.252 2.085 0 40 AEAB CC[C@@]1(c2ccccc2)N=C1N(C)C 6002493 VSNPLPHJIVOORY-LBPRGKRZSA-N 188.274 2.266 0 40 AEAB CCOCCN[C@@H](C)c1ccccc1 35098174 MDUMNISADGERPK-NSHDSACASA-N 193.290 2.374 0 40 AEAB CC1(C)CCC[C@](C)(O)C1 70684247 VXLSPNSOTHEATG-VIFPVBQESA-N 142.242 2.338 0 40 AEAB in-vitro Clc1nnc(C2CC2)s1 71050607 OGSAATRFXCXRFH-UHFFFAOYSA-N 160.629 2.069 0 40 AEAB C[C@@H](F)C(=O)c1ccc(F)cc1 81147046 VAMPXEKJQUKLQY-ZCFIWIBFSA-N 170.158 2.366 0 40 AEAB C/C=C/C=C\CCCCO 83333220 RUXSZVQHBBHETK-IAROGAJJSA-N 140.226 2.281 0 40 AEAB Cc1cc2nccc(C=O)c2cc1F 85400016 ZECNKENUEGLZRB-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB Cc1nn(CC(C)C)c(C)c1S 95095579 NOQHWIPEOHZQCP-UHFFFAOYSA-N 184.308 2.445 0 40 AEAB CSc1ccc(F)nc1F 95616440 HQLHFXCIBNGVQS-UHFFFAOYSA-N 161.176 2.082 0 40 AEAB CCC1=CC=CC1 98074340 IQSUNBLELDRPEY-UHFFFAOYSA-N 94.157 2.283 0 40 AEAB CCCCCC(=O)[C@@H]1CCCNC1 124048959 MGENFLWLUWKUGW-SNVBAGLBSA-N 183.295 2.135 0 40 AEAB COc1ccc(O[C@H](C)C(C)=O)cc1 1397350 RRCALIKFWVZYQI-SECBINFHSA-N 194.230 2.052 0 40 AEAB Cc1sc2cccc[n+]2c1C 1648615 FQJBOFZCEDSYQM-UHFFFAOYSA-N 164.253 2.104 0 40 AEAB C[C@H]1c2cccc(C(=O)O)c2O[C@@H]1C 4100640 NDHRSRDLHFRGSK-RNFRBKRXSA-N 192.214 2.269 0 40 AEAB in-vitro Cc1cc(Cl)c(CO)c(Cl)n1 8132309 YYRIQTLBJWWQMZ-UHFFFAOYSA-N 192.045 2.189 0 40 AEAB in-vitro CC(=O)Nc1ccnc2ccccc12 13282443 OEONEHOVSJDOGK-UHFFFAOYSA-N 186.214 2.193 0 40 AEAB COc1ccc(C=O)cc1SC 34278430 JGKMHMMBGAAACW-UHFFFAOYSA-N 182.244 2.230 0 40 AEAB Cc1cc2c(s1)CCC2=O 39247267 QVPYQYWMYQBJQQ-UHFFFAOYSA-N 152.218 2.185 0 40 AEAB Cc1ccc(C(=O)O)c2cc[nH]c12 42689635 VPQLQESMDBGOLR-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB in-vitro O=C(NCCCC1CCCC1)C1CC1 69347436 IWAOEIRQPHXXNH-UHFFFAOYSA-N 195.306 2.483 0 40 AEAB C[C@H](N)c1cccc2ccncc12 82777800 YJUBYEYMHRDJBX-QMMMGPOBSA-N 172.231 2.255 0 40 AEAB CCC1(N)CCC(F)(F)CC1 83351195 BZQHBICCWHHEEG-UHFFFAOYSA-N 163.211 2.303 0 40 AEAB C/C(=C/C(C)C)C1(N)CC1 90755633 JEWUQLGOHRTDQR-VURMDHGXSA-N 139.242 2.080 0 40 AEAB Cc1ccc(O)c(OC(C)C)c1 95710580 MABVCKMLSRQJQJ-UHFFFAOYSA-N 166.220 2.488 0 40 AEAB CCCOc1cc(F)ccc1C=O 95727209 WKWUGQDZJYTWOD-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB in-vitro COC(=O)[C@H]1CC/C=C/CCC1 104098281 NVLYMDYWKGWODU-HPOULIHZSA-N 168.236 2.296 0 40 AEAB CSC1=N[C@H]2C=CC=C[C@@H]1C=C2 104278249 PSMAPWGZOZXGTB-BDAKNGLRSA-N 177.272 2.429 0 40 AEAB Cc1cnc2[nH]ccc2c1F 138066402 FBLZOAQGIMCKEK-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB Fc1ccc([C@H]2CNCC23CC3)cc1 409432793 PAQIUWXAOMNLRX-LLVKDONJSA-N 191.249 2.293 0 40 AEAB C[C@@H]1CC[C@@H](C(C)(C)N2CC2)C(=O)C1 1667841 JBBCTJASLDOQOA-NXEZZACHSA-N 195.306 2.086 0 40 AEAB CCC[C@H](C)[C@@H](O)C(C)C 1680045 PSCLFHNWSAXNJL-IUCAKERBSA-N 144.258 2.440 0 40 AEAB CCCCCC(=O)O[C@H](C)COC 1693639 IEEFLNNHOLXHDU-SECBINFHSA-N 188.267 2.145 0 40 AEAB CCCCCC[C@@H](O)C[C@H](C)O 1696985 AMJXRWSHIASCAM-VHSXEESVSA-N 174.284 2.089 0 40 AEAB CN[C@@H](C)CCC(C)C 2000688 VFQPKDNSCZTUMI-QMMMGPOBSA-N 129.247 2.031 0 40 AEAB C=Cc1ccc(C=O)cc1 2006168 QBFNGLBSVFKILI-UHFFFAOYSA-N 132.162 2.142 0 40 AEAB CC(C)(C)C 2040556 CRSOQBOWXPBRES-UHFFFAOYSA-N 72.151 2.052 0 40 AEAB in-vitro CCOCCNc1ccccc1OC 2273668 LYTIUCOZVJXBNC-UHFFFAOYSA-N 195.262 2.144 0 40 AEAB O=C1Nc2ccccc2/C1=C/Cl 4566787 GXYRSFSDNHEUNL-ALCCZGGFSA-N 179.606 2.218 0 40 AEAB Cc1ccc(-n2ccnc2)cc1 4626347 IEAYECHBGTTWPZ-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB CC(C)OCc1cccc(N)c1 19393126 ZWDPFIGGOSWBIF-UHFFFAOYSA-N 165.236 2.194 0 40 AEAB in-vitro CCc1ccccc1C(C)(C)O 19801456 OTLOIYAXRYHLDX-UHFFFAOYSA-N 164.248 2.476 0 40 AEAB CC1(C)Cc2ncccc2[C@H](O)C1 26506766 GMIYBGDSTBBKGF-SNVBAGLBSA-N 177.247 2.087 0 40 AEAB C=Cc1ccc(OC)c(OC)c1OC 34561008 GPSCCGZPVKXOPB-UHFFFAOYSA-N 194.230 2.355 0 40 AEAB Cc1ccc(C2(CN)CCC2)cc1 37382615 ZATVBCPKGPWCND-UHFFFAOYSA-N 175.275 2.375 0 40 AEAB c1csc([C@H]2CSCCN2)c1 41203272 VLALEQCRKOSSHW-SSDOTTSWSA-N 185.317 2.126 0 40 AEAB in-vitro Cc1ccc(-c2ncco2)cc1N 42413542 CICYPUCSKRAKDJ-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro c1ccc(OCC[C@@H]2CCNC2)cc1 42784165 OAFWNGXFWQBXQK-NSHDSACASA-N 191.274 2.065 0 40 AEAB COC(=O)c1cc2sccc2cn1 45921114 KQQNBNAMXWPKGP-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB CCn1cc(CNCCC(C)C)cn1 50539391 OBKMSRFTIGTKLN-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB C[C@@H](N)c1ccc(Br)o1 83277436 OCIQPHWLYHBYNK-SCSAIBSYSA-N 190.040 2.062 0 40 AEAB CC(C)[C@@H](N)c1ccc(F)c(O)c1 84447956 LWVWREOKGDBICX-SNVBAGLBSA-N 183.226 2.187 0 40 AEAB CC[C@@H](C)c1onc(C)c1C(=O)O 95635162 UOZSJGYNRQFJJB-RXMQYKEDSA-N 183.207 2.195 0 40 AEAB in-vitro CC(=O)OC[C@H]1C[C@@H]2C=C[C@@H]1CC2 136151879 JXDQGPOVAYXKBT-GMTAPVOTSA-N 180.247 2.152 0 40 AEAB CCCCCN1CCN[C@@H]2CCC[C@@H]21 225715030 GYYHYKPHSKTRQM-NEPJUHHUSA-N 196.338 2.003 0 40 AEAB c1noc2c1C1CCC2CC1 575422286 BAMMBULIXRRVGG-UHFFFAOYSA-N 149.193 2.429 0 40 AEAB O=C1Nc2cc(F)cc(F)c2CO1 953104663 PXZSYWIGVLGGFU-UHFFFAOYSA-N 185.129 2.027 0 40 AEAB COc1nnc(Cl)c2ccccc12 180204 GWYZIDACSVOFQB-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB in-vitro OCc1c(F)ccc(F)c1Cl 2382095 SWOINHLBPZMVBC-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB in-vitro CC(=O)c1nc2c(C)c(C)sc2[nH]1 5800395 QXAWXQSQFTVROW-UHFFFAOYSA-N 194.259 2.444 0 40 AEAB OCc1cccn1-c1ccccc1F 8701655 SPJRIBCINFXUBI-UHFFFAOYSA-N 191.205 2.109 0 40 AEAB CC(=O)SCC=C(C)C 14590677 HYSBJYIGYSBFQN-UHFFFAOYSA-N 144.239 2.232 0 40 AEAB endogenous,in-man CC(C)COc1cc(F)ccc1N 19255312 JIQAKLSMRUUDQW-UHFFFAOYSA-N 183.226 2.443 0 40 AEAB Cc1cc(-c2ccccc2)n(C)n1 34449154 DTXMGLLAMAWYNE-UHFFFAOYSA-N 172.231 2.396 0 40 AEAB C[C@H](CN)c1ccc(F)c(F)c1 37245821 KGRMFVYVHCPFET-ZCFIWIBFSA-N 171.190 2.027 0 40 AEAB in-vitro CC(C)c1ccc(C(=O)C(=O)O)cc1 38064130 KMHQQYBBGOYOIF-UHFFFAOYSA-N 192.214 2.077 0 40 AEAB Cc1ccccc1C(=O)C(F)F 39054829 YTQAQBVKBROTGV-UHFFFAOYSA-N 170.158 2.443 0 40 AEAB CC1(C)CCc2cc(CO)ccc2O1 44198420 OAEWXCFCAKUNQN-UHFFFAOYSA-N 192.258 2.283 0 40 AEAB NC1CCC(N2CCCCCC2)CC1 55144221 DFNBBVSDYNTQTB-UHFFFAOYSA-N 196.338 2.132 0 40 AEAB CC[C@@H](N)c1ccc(NC(C)C)nc1 72225072 MUJCNMJBMBQSNF-SNVBAGLBSA-N 193.294 2.312 0 40 AEAB N[C@H]1CCC[C@H](C(F)F)CC1 95829114 RJACPYJEYMIIAL-BQBZGAKWSA-N 163.211 2.159 0 40 AEAB O=C1C[C@H]2C[C@@H]3C[C@@H](C2)C[C@@H]13 100123419 BYLLPDFBHUIPKF-LURQLKTLSA-N 150.221 2.012 0 40 AEAB Cc1ccc(F)c(C)c1C(=O)O 213922258 JCJUCUGMAVRVLP-UHFFFAOYSA-N 168.167 2.141 0 40 AEAB CCOc1cc(N)cc(Cl)c1O 216738221 GLVAEJFLAPKDNY-UHFFFAOYSA-N 187.626 2.027 0 40 AEAB N[C@@H]1CCC[C@@H]1Nc1ccc(F)cc1 218681104 KSNUICORYKZWHA-MNOVXSKESA-N 194.253 2.117 0 40 AEAB N[C@H]1CCC[C@H]1Nc1ccccc1F 218877964 UIMTURKBCWRJAM-GXSJLCMTSA-N 194.253 2.117 0 40 AEAB O=c1[nH]oc2c1ccc1ccccc12 238620948 WVHGFGNWLQKQEF-UHFFFAOYSA-N 185.182 2.274 0 40 AEAB c1ccc(Oc2ccccn2)nc1 331978 JMTMWFZXOIWTLX-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB CC(C)C[C@@H](C)NC(=O)c1ccco1 364055 WZYJNKGBVYQHDD-SECBINFHSA-N 195.262 2.444 0 40 AEAB CCN1Cc2ccccc2C1 1251523 VDSWVUIJCBCRCQ-UHFFFAOYSA-N 147.221 2.022 0 40 AEAB Nc1cc(C(=O)O)c2ccccc2c1 1705704 YIPRQTYMJYGRER-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB in-vitro COc1cccc(CCCCO)c1 1765779 KUHUEWFPQOHLAB-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB Cc1cc(C)c(C)c(C(=O)O)c1 1841222 WJPISYUIIFJNPA-UHFFFAOYSA-N 164.204 2.310 0 40 AEAB CCc1nc2ccccc2o1 2029842 YPIFLXOVPCARGI-UHFFFAOYSA-N 147.177 2.390 0 40 AEAB Cc1ccc(O)c2c1[C@H](C)CC2=O 9669369 DRHXUYFRRQUTNN-SSDOTTSWSA-N 176.215 2.391 0 40 AEAB in-vitro C[C@H](CN)Cc1ccccc1Cl 11975008 KBBKBWUBBFGUSL-QMMMGPOBSA-N 183.682 2.477 0 40 AEAB CC(C)NC(=O)c1c(F)cccc1F 16575445 OTKLZLBSCCLNOP-UHFFFAOYSA-N 199.200 2.103 0 40 AEAB C=COC(=O)OCc1ccccc1 22112800 HVSHJHHDLLAIEB-UHFFFAOYSA-N 178.187 2.483 0 40 AEAB in-vitro O=C(C[C@H]1C=CCC1)N1CCCCC1 32747656 ZAMKUTDULVWDAZ-NSHDSACASA-N 193.290 2.355 0 40 AEAB CC[C@@H](O)c1cc(OC)cc(OC)c1 32824416 KVVMCOXXZIIDGN-LLVKDONJSA-N 196.246 2.147 0 40 AEAB in-vitro Cc1ccc(Cl)c2ccc(=O)[nH]c12 70054901 ODLUFKWKOCZBPG-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB in-vitro CCC(=O)c1ccc(NC(C)C)nc1 72225061 IURGMJWHTFVAQF-UHFFFAOYSA-N 192.262 2.495 0 40 AEAB COC(=O)c1cccc2c(C)c[nH]c12 89204199 NGYBBCUWGHOUSB-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB Cc1csc(C2CC2)n1 95093898 RZGRJGSUSGCOGP-UHFFFAOYSA-N 139.223 2.329 0 40 AEAB C[C@@H]1CCCC[C@@H]1Nc1ncccn1 218475 SYOUXOZSKQYQQZ-ZJUUUORDSA-N 191.278 2.467 0 40 AEAB CCCCC(=O)N1CCCCC1 1733448 MCYKCKZLKCEZIN-UHFFFAOYSA-N 169.268 2.189 0 40 AEAB COc1ccc2cc[nH]c2c1OC 3650014 XYIMIJSUMIEFDG-UHFFFAOYSA-N 177.203 2.185 0 40 AEAB in-vitro c1ccc2c(c1)CN1CCC[C@H]1CN2 5541219 QZLFCLRNSOXWFA-NSHDSACASA-N 188.274 2.077 0 40 AEAB in-vitro C/C=C\C(=O)OCCc1ccccc1 8580264 DVHGIHSWUYRIPZ-KXFIGUGUSA-N 190.242 2.348 0 40 AEAB C[C@H](CC(=O)O)c1cccc(F)c1 20259937 CVFYWUHOFYTCNJ-SSDOTTSWSA-N 182.194 2.404 0 40 AEAB in-vitro Nc1c[nH]c2ccc(Cl)cc12 33369612 ARLLZELGJFWSQA-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB CC(C)CC(C)(C)C(=O)O 33505661 NHBUGGCJRMEOCC-UHFFFAOYSA-N 144.214 2.143 0 40 AEAB in-vitro Nc1ccnn1-c1ccccc1Cl 37295184 BYWAYEAHCDGNGA-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB NC[C@@H]1C[C@@H]1c1ccccc1Cl 41201868 XOCMLQNBDBALRQ-CBAPKCEASA-N 181.666 2.402 0 40 AEAB Cc1c(N)cccc1C1CC1 44857546 NJXBWPUYFSMSBO-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB C[C@@]1(C(=O)O)CCCc2ccccc21 47844200 GKAFAFBEKXKBLN-GFCCVEGCSA-N 190.242 2.365 0 40 AEAB in-vitro C[C@H]1NCC[C@H]1Cc1ccccc1 51957210 POPKDHUVIWNVDS-PWSUYJOCSA-N 175.275 2.227 0 40 AEAB in-vitro C[C@@H](O)[C@@H]1C[C@@H]1c1c(F)cccc1F 70452983 VYKUNZVDNCLMCD-CSMHCCOUSA-N 198.212 2.449 0 40 AEAB Cc1cc(Cl)ccc1-n1cnnc1 70461202 DYMOHOGDIFSIOB-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB O=C(O)C[C@H]1CCNc2ccccc21 71482025 MHDIRUQQZMBVIU-MRVPVSSYSA-N 191.230 2.061 0 40 AEAB Cc1ccnc([C@H]2CCCCN2)c1 72211198 QVBVEBHUTILERR-SNVBAGLBSA-N 176.263 2.205 0 40 AEAB O=Cc1ccc(Cc2ccccc2)[nH]1 72324043 VIHSCRYTTYAHKJ-UHFFFAOYSA-N 185.226 2.418 0 40 AEAB Cc1[nH]c2cnccc2c1C 82046682 VLAGWEBMDGWPNN-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB OCC1(Oc2cccc(Cl)c2)CC1 96511781 CUJUDCTULJHCKI-UHFFFAOYSA-N 198.649 2.244 0 40 AEAB CC(=O)S[C@H]1C[C@H]2CC[C@H]1C2 105130998 AKEZPHRQPYDGQV-CIUDSAMLSA-N 170.277 2.455 0 40 AEAB CCCC[C@@H]1C[C@H](O)CN1CC1CC1 217882119 HADZCTBNJRBSNS-NEPJUHHUSA-N 197.322 2.022 0 40 AEAB C[C@]1(O)CCC12CCCCC2 606247112 VINGIRQFHZWSAH-VIFPVBQESA-N 154.253 2.482 0 40 AEAB Nc1cc(C(=O)O)cc2ccccc12 1691145 HLYLEARJBJRRTJ-UHFFFAOYSA-N 187.198 2.120 0 40 AEAB CC[C@@H]1Cc2ccc(O)cc2C1=O 4777917 LXUUQDTXVUCHPV-SSDOTTSWSA-N 176.215 2.157 0 40 AEAB CCC[C@@H](C)NC(=O)c1ccco1 5793878 DMLUALUNYKIZQP-MRVPVSSYSA-N 181.235 2.198 0 40 AEAB Cc1cc(C(=O)O)c(C)n1CC(C)C 8731362 ACULMKMABIDQIU-UHFFFAOYSA-N 195.262 2.459 0 40 AEAB CCN[C@H]1CCc2ccccc21 19479229 XUVBIVWKEVAUBX-NSHDSACASA-N 161.248 2.283 0 40 AEAB in-vitro O=Cc1cnc(-c2ccccn2)s1 20441899 NNTVZJDMWDWYAP-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro CC1=C[C@H]2CC(=O)C[C@@H](C1)C2 38292467 WHCVIUFGYHCQID-BDAKNGLRSA-N 150.221 2.322 0 40 AEAB Cc1ccc(C[C@H](C)C(=O)O)s1 39247269 XZWLIJWZLVOVSJ-LURJTMIESA-N 184.260 2.320 0 40 AEAB CCC(=O)COCc1ccccc1 50181658 PAOKDBPSOMEMNP-UHFFFAOYSA-N 178.231 2.182 0 40 AEAB CCO[C@@H]1CC(=O)C12CCCCC2 71372446 PZBLIJIHGZFOLT-SNVBAGLBSA-N 182.263 2.315 0 40 AEAB in-vitro CSc1ccc(C2=NCCC2)cn1 72216863 OJAZQSAYSAJCCP-UHFFFAOYSA-N 192.287 2.386 0 40 AEAB Clc1cc(C2CC2)nc2ccnn12 82617816 YQUXIKCVENKGIF-UHFFFAOYSA-N 193.637 2.260 0 40 AEAB C[C@@]1(c2ccccc2)C=COCCO1 95611857 MZEIYNBDXRTJCX-LBPRGKRZSA-N 190.242 2.462 0 40 AEAB CO[C@@H](C[C@H]1CCCCN1)C(C)C 96530051 JQYHDANLOFZVLJ-MNOVXSKESA-N 185.311 2.190 0 40 AEAB Cc1cccc([S@@](C)(=N)=O)c1 104465913 QTXLWZLMRDOCNA-NSHDSACASA-N 169.249 2.030 0 40 AEAB CCCCCc1nc2nccnc2[nH]1 140602753 KINLWRRAFLHGJV-UHFFFAOYSA-N 190.250 2.086 0 40 AEAB CCn1c([C@H](C)O)nc2ccccc21 210239 JDTYBLPYFVFWHB-QMMMGPOBSA-N 190.246 2.110 0 40 AEAB in-vitro CC[C@H](CO)CCC(C)C 2045226 KVJOUCNJVQBRAO-VIFPVBQESA-N 144.258 2.441 0 40 AEAB C[C@H]1[C@@H](O)CC[C@H]1C(C)(C)C 4765087 IFZDUWHLKKRFFZ-HLTSFMKQSA-N 156.269 2.440 0 40 AEAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1NCCO 5051768 UEOWJXFTQUIPJC-IJLUTSLNSA-N 199.338 2.029 0 40 AEAB Nc1ccc2c(c1)[C@H]1C=C[C@@H]2C1 5162069 IVJVBCKECSDPQU-SFYZADRCSA-N 157.216 2.410 0 40 AEAB O=C(Nc1ccccn1)c1ccccc1 11535690 LZIJKEIPCFEOLH-UHFFFAOYSA-N 198.225 2.334 0 40 AEAB CN[C@@H]1C[C@H](C)CC(C)(C)C1 19271944 DBIKWHSBKVRPBS-DTWKUNHWSA-N 155.285 2.421 0 40 AEAB CC(C)CCc1cnccn1 32153154 ILKAUWPPPOYQHF-UHFFFAOYSA-N 150.225 2.065 0 40 AEAB Cc1ccccc1C1(N)CCC1 34963517 GJIABTCSJNIWOX-UHFFFAOYSA-N 161.248 2.333 0 40 AEAB C=CC(=O)N1c2ccccc2C[C@@H]1C 36334150 HFLRHDSUHYXUFV-VIFPVBQESA-N 187.242 2.150 0 40 AEAB CC(C)c1nc([C@H]2CCCCN2)no1 38342011 HISNAURVVNFZSI-MRVPVSSYSA-N 195.266 2.008 0 40 AEAB in-vitro CSc1ncccc1Cl 39647308 WGGXTBMWWROJGF-UHFFFAOYSA-N 159.641 2.457 0 40 AEAB O=C(O)c1cncn1C1CCCCC1 59159091 XVSOQAQXDYEINB-UHFFFAOYSA-N 194.234 2.087 0 40 AEAB COC(=O)CC1=CC=CCC1(C)C 66340182 LELILKXCEUTDLX-UHFFFAOYSA-N 180.247 2.462 0 40 AEAB Cc1ccc([C@H](O)c2ccco2)o1 68979039 KSBKEFYHFPWQQK-SNVBAGLBSA-N 178.187 2.263 0 40 AEAB Cc1cc(NC(C)(C)C)ncc1CN 72223966 HUTISYOKJXIFLC-UHFFFAOYSA-N 193.294 2.059 0 40 AEAB Clc1c[nH]c2cnccc12 95845579 JFVCPZNYTPZOIA-UHFFFAOYSA-N 152.584 2.216 0 40 AEAB CCOC(=O)[C@@]12CCCC[C@@H]1C2 196700304 KVTJUYZGMNWRCR-PSASIEDQSA-N 168.236 2.130 0 40 AEAB O=C1CCNc2c(Cl)cccc21 81404 SZZZZSAMIAZSIE-UHFFFAOYSA-N 181.622 2.338 0 40 AEAB CC[C@H]1CC(=O)c2ccccc2O1 1696783 RONHMBSIEALJBH-QMMMGPOBSA-N 176.215 2.430 0 40 AEAB Cc1cccc2c1CCC2 2040673 LNNSODHYZXCEJP-UHFFFAOYSA-N 132.206 2.484 0 40 AEAB in-vitro CN1CC[C@H](c2ccccc2)C1 2391300 YDNBZEZHOYJIKQ-NSHDSACASA-N 161.248 2.106 0 40 AEAB in-vitro C[C@@H]1CCCCN1Cc1cccnc1 4926308 BWJRILXWXJBZGL-LLVKDONJSA-N 190.290 2.456 0 40 AEAB CCC(=O)[C@H](C)C[C@@H](C)[C@@H](O)CC 5599094 YEKDTNYNLCQHPV-BBBLOLIVSA-N 186.295 2.399 0 40 AEAB in-vitro CCOc1ccc(OC)cc1 5650963 FTFNFGIOGXKJSP-UHFFFAOYSA-N 152.193 2.094 0 40 AEAB NC(=S)[C@H]1CCCc2ccccc21 12506133 WCOTWXXZVVJKIP-JTQLQIEISA-N 191.299 2.393 0 40 AEAB in-vitro C/C=C/C=C\COC(=O)CC 17022333 ZVBREIRNEOXCKQ-WZWXSLMZSA-N 154.209 2.072 0 40 AEAB CCc1cccc2c(N)c[nH]c12 19772511 WPOJBUBDWBBHLB-UHFFFAOYSA-N 160.220 2.313 0 40 AEAB Cn1cc(NCc2cccs2)cn1 20351619 CSFPNQGNZUSYCN-UHFFFAOYSA-N 193.275 2.094 0 40 AEAB CCc1ccnc(Cl)c1 22054545 WCZPTMALUBBXRK-UHFFFAOYSA-N 141.601 2.297 0 40 AEAB in-vitro CCOCCNC1[C@H](C)CCC[C@H]1C 36228671 MXPWOKYGOYRKNF-GHMZBOCLSA-N 199.338 2.437 0 40 AEAB COc1cccc(C(=O)CSC)c1 38064039 DMOHGWMDEJZHJA-UHFFFAOYSA-N 196.271 2.241 0 40 AEAB CC(C)[C@H]1CCC[C@@H](N)C1 57218650 LTCDIKCILSGJJD-DTWKUNHWSA-N 141.258 2.160 0 40 AEAB in-vitro N[C@H](c1cccs1)C1CCOCC1 61671363 UNMKFSQBECPYNJ-JTQLQIEISA-N 197.303 2.175 0 40 AEAB N[C@@H]1CC[C@@H](Cc2ccccc2)C1 70740936 XYBQISJWMAKZSH-NWDGAFQWSA-N 175.275 2.357 0 40 AEAB in-vitro O=C(O)[C@@H]1CC[C@H]1c1ccccc1 71617220 NYTUABLWSVGNGV-VHSXEESVSA-N 176.215 2.265 0 40 AEAB O=Cc1ccccc1C1CCOCC1 95699068 REBUKLNFWZYKSD-UHFFFAOYSA-N 190.242 2.393 0 40 AEAB COc1c(C)cc([C@@H](C)O)cc1C 95729025 QIGAMXSVATYUAL-SECBINFHSA-N 180.247 2.365 0 40 AEAB CC(=O)CC(=O)c1ccc(C)s1 101835869 SAXJMQLHGIPASO-UHFFFAOYSA-N 182.244 2.218 0 40 AEAB O=Cc1ccccc1-c1ncco1 108290297 DCTHLGKJJHEUIP-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB COCc1ccn(CC2CC(C)C2)n1 242688152 VGZXXOJOGCOBPO-UHFFFAOYSA-N 194.278 2.076 0 40 AEAB CC[C@H]1Cc2c(N)ccc(F)c2O1 616567653 JRIIUFWBNVGNBJ-LURJTMIESA-N 181.210 2.121 0 40 AEAB CN1CCCc2ccnc(Cl)c21 1857794239 IVSYSJQAIAFPKF-UHFFFAOYSA-N 182.654 2.117 0 40 AEAB CCCC(=O)Oc1ccccc1 2037928 IGVPBCZDHMIOJH-UHFFFAOYSA-N 164.204 2.392 0 40 AEAB endogenous,in-man C[C@@H](O)CC[C@@H](C)C[C@@H]1CCCO1 5532283 OABNYPIBVNFJKA-MXWKQRLJSA-N 186.295 2.353 0 40 AEAB CCCOCc1ccc(C(=O)O)cc1 8730773 CPTQPHBVGPRSJP-UHFFFAOYSA-N 194.230 2.311 0 40 AEAB Oc1ccc(F)c(OC(F)(F)F)c1 12359285 FFKOYFSLPUOIJU-UHFFFAOYSA-N 196.099 2.430 0 40 AEAB Cc1ccc2c(NN)ccnc2c1C 19721941 SIYVNQLTLVLVIM-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB CC[C@@](C)(C(=O)O)N1CCCC[C@@H]1C 22122796 SZVRAUQPCWMMOW-ONGXEEELSA-N 199.294 2.114 0 40 AEAB CCC(=O)Cc1ccccc1OC 33506096 XGXSLZMKKZHYTA-UHFFFAOYSA-N 178.231 2.217 0 40 AEAB O=Cc1csc(-c2ccco2)n1 37974105 CICRHHYRKYJFCY-UHFFFAOYSA-N 179.200 2.216 0 40 AEAB in-vitro COC(=O)[C@@H](C)C1CCCCC1 39203334 PITZXGQDFXAZIU-QMMMGPOBSA-N 170.252 2.376 0 40 AEAB CC[C@H](O)Cc1cccc(OC)c1 40907560 SZOSMILTMGAHRJ-JTQLQIEISA-N 180.247 2.009 0 40 AEAB CC(C)N[C@H](C)c1nccs1 41061558 CQTXTEKDIPIARJ-SSDOTTSWSA-N 170.281 2.202 0 40 AEAB C[C@H]1NCC[C@@H]1c1ccc(F)c(F)c1 51953949 OTMSVRWOJMNAQZ-APPZFPTMSA-N 197.228 2.430 0 40 AEAB OC[C@@H]1C[C@H]1c1c(F)cccc1F 64874397 GJYQJRNWBGZKMK-NKWVEPMBSA-N 184.185 2.061 0 40 AEAB CN[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100753557 QOMPVDMDFNUBOI-NGZCFLSTSA-N 167.296 2.421 0 40 AEAB CCCC(=O)OC1CCCC1 1693585 OZORRWASBYZFPY-UHFFFAOYSA-N 156.225 2.272 0 40 AEAB CC1(C)Cc2ccccc2C1=O 1725022 AFVDWGITABCILM-UHFFFAOYSA-N 160.216 2.452 0 40 AEAB C[C@@H]1OC2(CCCC2)O[C@H]1C 4410248 VKTMZODNTNRDIQ-YUMQZZPRSA-N 156.225 2.081 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 5438149 YKFHIJHJBUDXFP-RMPHRYRLSA-N 194.274 2.374 0 40 AEAB O=C1CC[C@H](c2ccccc2)CCN1 6575753 STAHPHVAVALBIH-NSHDSACASA-N 189.258 2.070 0 40 AEAB in-vitro CC12CCC(=O)C3[C@@H]1CCC[C@H]32 12403005 WZWKOSUBBYZLDJ-JZVMUCMXSA-N 164.248 2.402 0 40 AEAB CC(=O)Nc1ccc2ccccc2n1 13282442 IOFUTXAOWYNJFY-UHFFFAOYSA-N 186.214 2.193 0 40 AEAB CCCOc1ccc(N)cc1C 14630459 DRVUDHKNSYTSQJ-UHFFFAOYSA-N 165.236 2.366 0 40 AEAB Cc1ccc(-c2cnc[nH]2)cc1 15020213 CYGFZUOECZAJFD-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB Cc1ccc2[nH]c(C=O)cc2c1 16941625 ZNQPHKBPSUZRAA-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB in-vitro COCc1ccccc1C(C)=O 34406525 UUMBVASJMYOOFO-UHFFFAOYSA-N 164.204 2.036 0 40 AEAB OCCCCc1cc(F)ccc1F 36156502 SJHDXMNWJUMCIH-UHFFFAOYSA-N 186.201 2.280 0 40 AEAB CN(C)C(=O)Sc1cccc(N)c1 57218556 RTDNJUHJRQCDCJ-UHFFFAOYSA-N 196.275 2.043 0 40 AEAB in-vitro C[C@H](O)c1cccc2ncccc12 58836589 RRKUEGFYNWVLTQ-QMMMGPOBSA-N 173.215 2.288 0 40 AEAB CC(C)N[C@@H](CCO)C1CCCCC1 68592569 RLLUQVBMROUNOS-LBPRGKRZSA-N 199.338 2.316 0 40 AEAB in-vitro CN(C)C(=O)c1cc2ccccc2o1 70223073 SIXQBVOHYPAKFT-UHFFFAOYSA-N 189.214 2.135 0 40 AEAB Cc1cc(CN)c(C)n1CC(C)C 82635109 NWEWEJYJPATDQL-UHFFFAOYSA-N 180.295 2.220 0 40 AEAB CCN(CC)c1ncccc1C 95483591 ASEPEGGUBRSMMU-UHFFFAOYSA-N 164.252 2.236 0 40 AEAB Cc1ccc(C(=O)N2CCCC2)cc1 123313 QXMOFZGGGOFRPH-UHFFFAOYSA-N 189.258 2.231 0 40 AEAB CC1=N/C(=C/c2cccs2)C(=O)O1 128120 FNIJNQKPASQIFL-VMPITWQZSA-N 193.227 2.064 0 40 AEAB O=C1CCC(=S)N1c1ccccc1 1601768 DFXVYVUGCDPBGD-UHFFFAOYSA-N 191.255 2.141 0 40 AEAB CC1=C[C@H]2CC=CC[C@@H](C1)N2 4993042 LJUZCOHRRJZVMB-ZJUUUORDSA-N 149.237 2.013 0 40 AEAB Cc1ccc2ccn(C)c2c1 8414291 JBVRAGDTHUAQGB-UHFFFAOYSA-N 145.205 2.487 0 40 AEAB CN[C@H](C)c1ccc(F)c(F)c1 12505371 PBKIHZXPVAIQLQ-ZCFIWIBFSA-N 171.190 2.245 0 40 AEAB in-vitro COCCCN[C@@H]1CCCC[C@@H]1C 20142170 YBADUSYXZKORGT-WDEREUQCSA-N 185.311 2.191 0 40 AEAB O=C(O)[C@@H]1C[C@H]1C1CCCCC1 34088553 OMTOEUCUCXPIED-DTWKUNHWSA-N 168.236 2.287 0 40 AEAB in-vitro Nc1cccc([C@H]2CCCCN2)c1 45076916 XEHNHPSPUUVWGH-LLVKDONJSA-N 176.263 2.083 0 40 AEAB CCN(CC)Cc1ccccc1C=O 45206501 MNHQSFVJKCHZMC-UHFFFAOYSA-N 191.274 2.341 0 40 AEAB O=Cc1ccc(OC(F)F)c(F)c1 47203352 BBQMURAQGGKHNN-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB in-vitro C[C@@H]1C=CCCC1 66377916 UZPWKTCMUADILM-SSDOTTSWSA-N 96.173 2.363 0 40 AEAB N[C@@H]1CCNc2ccc(Cl)cc21 68575588 OXOPPJOJMLUEHH-MRVPVSSYSA-N 182.654 2.155 0 40 AEAB O[C@H]1CCCC2(C1)SCCS2 71255982 UMPYIJKGMSRYEZ-ZETCQYMHSA-N 190.333 2.098 0 40 AEAB COC1=N[C@H]2C=C[C@@H]1CC[C@@H]1C[C@@H]12 71785481 ZRFHWTXEWCKCIP-JXUBOQSCSA-N 177.247 2.016 0 40 AEAB CCS[C@H]1CCCC[C@@H]1N 72291162 VCJOVLJFAWUNMO-YUMQZZPRSA-N 159.298 2.009 0 40 AEAB in-vitro Cc1[nH]c2ncc(Cl)cc2c1C=O 82386932 OYQHOLFQTSKZTP-UHFFFAOYSA-N 194.621 2.337 0 40 AEAB CCNCC[C@H]1CCCC[C@@H]1OC 85396479 WRGMGPCSFCUSTQ-MNOVXSKESA-N 185.311 2.191 0 40 AEAB COC(=O)c1cc(F)c(F)cc1C 104462794 XDOGLSZAOXRKPK-UHFFFAOYSA-N 186.157 2.060 0 40 AEAB Nc1ccccc1N1CCC(F)CC1 107257816 AFGOREKXQUYUKK-UHFFFAOYSA-N 194.253 2.207 0 40 AEAB CC(C)C[C@H](C)C(C)(C)N 142809465 LCIQFHLVAFIWMM-QMMMGPOBSA-N 143.274 2.406 0 40 AEAB C[C@@]1(O)CCSc2ccccc21 205288046 HWCYHQIQXHWFOT-SNVBAGLBSA-N 180.272 2.390 0 40 AEAB in-vitro C[C@@H](NC1CSC1)C(C)(C)C 306378369 NGLMFJGJKVBMMN-SSDOTTSWSA-N 173.325 2.126 0 40 AEAB c1ccc(CNC23CC(C2)C3)cc1 888086763 GLQMBOOEZJOPHA-UHFFFAOYSA-N 173.259 2.329 0 40 AEAB Cc1ccc(CCN)c(C)c1C 1604310 MKWLNGKKQKTMIK-UHFFFAOYSA-N 163.264 2.113 0 40 AEAB CC[C@H](N)CCc1ccc(O)cc1 1634319 XSQBCUUOSBWSKN-JTQLQIEISA-N 179.263 2.062 0 40 AEAB PC1CCCCC1 2040679 ZBCKWHYWPLHBOK-UHFFFAOYSA-N 116.144 2.194 0 40 AEAB C[C@H](c1cccs1)n1nccc1N 3440470 CPVPMUSLZDTBPE-SSDOTTSWSA-N 193.275 2.136 0 40 AEAB CCc1c(-c2ccccc2)n[nH]c1N 19688905 PYXSEQNPBIQNMB-UHFFFAOYSA-N 187.246 2.221 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1ccccc1F 20391983 INGHJOQUPRFQII-SZEHBUNVSA-N 180.222 2.310 0 40 AEAB COC(=O)c1ccc2ncsc2c1 32202045 ISXQEAJOCDXKAU-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB CC(=O)c1cncc(C(C)C)c1 39071475 HURVIAHYYRQEHM-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB C[C@H](NC(=O)C1CCCCC1)C1CC1 39985012 XWLITZKNASMRPX-VIFPVBQESA-N 195.306 2.481 0 40 AEAB CCCCC[C@@H](C)N1CCCNCC1 44390165 UMKXRRIJCOIRRH-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB O=C(OCC(F)F)c1ccccc1 59796819 LFGCKENFPIPABN-UHFFFAOYSA-N 186.157 2.109 0 40 AEAB CCOc1cc(C)c([C@H](N)CC)cn1 72223136 FBKQDPHXKUJFCK-SNVBAGLBSA-N 194.278 2.199 0 40 AEAB C=Cc1ccc(N(C)CC)nc1C 72224289 JWEBGRQOVQAZQD-UHFFFAOYSA-N 176.263 2.489 0 40 AEAB Cc1cn2cccc2c(Cl)n1 85224167 CSVDZEVPLXGDGS-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB COC(=O)c1ccnc2ccsc12 95631266 IOCZVRGBPCIHGX-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB CC(=O)[C@H]1CCCC[C@@H]1F 107265770 UBMMGRMEILCTDM-SFYZADRCSA-N 144.189 2.104 0 40 AEAB CC(C)c1cc(N)sc1C(=O)O 108267405 DNKWNDVVMLEZTH-UHFFFAOYSA-N 185.248 2.152 0 40 AEAB CCc1ccc(C(=O)O)n1CC(C)C 226021969 HULUFPGHMWKYMU-UHFFFAOYSA-N 195.262 2.405 0 40 AEAB Cc1ccc(O)c(CCCCO)c1 1689976 WVGPHZQKUCUVCH-UHFFFAOYSA-N 180.247 2.016 0 40 AEAB COc1c(F)ccc(F)c1F 2382167 MLDVKASVEXYFKX-UHFFFAOYSA-N 162.110 2.113 0 40 AEAB COC1=CC=CC=CC1 5997720 VYHWQHYSUMPIHU-UHFFFAOYSA-N 122.167 2.033 0 40 AEAB in-vitro Cc1nc(N)sc1-c1ccccn1 8711020 PQIKKMHGTBYZLC-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB in-vitro CCCc1cnccc1C 32166581 XVRXNTWRNWGGMB-UHFFFAOYSA-N 135.210 2.343 0 40 AEAB Nc1cc2cc(Cl)ccc2oc1=O 34615603 QGXOKDIOXHFCRE-UHFFFAOYSA-N 195.605 2.029 0 40 AEAB Nc1ccnc2c(F)ccc(F)c12 36075566 ABLPERMEPTWCLZ-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB CSc1ccc([C@H](C)N)c(C)n1 72224078 CWWBLJJIEJEOLR-LURJTMIESA-N 182.292 2.132 0 40 AEAB C[C@H]1C2[C@@H]3C4C5[C@H]2[C@H]5C([C@@H]43)[C@@H]1C 101043896 ODDRYXVTFQWSIN-VYOJNKRPSA-N 160.260 2.256 0 40 AEAB Fc1cccc(Oc2cnccn2)c1 223020470 NCTRXZYVUHJZLI-UHFFFAOYSA-N 190.177 2.408 0 40 AEAB Cc1cc(NC2CC2)c(C)cc1N 223779567 VANBXHMCQNUQQF-UHFFFAOYSA-N 176.263 2.460 0 40 AEAB CC(C)CCc1ccc(CO)n1C 226024507 CPFSFBJCRZJTBV-UHFFFAOYSA-N 181.279 2.106 0 40 AEAB C[C@@H]1Cc2cc3c(c(N)c2C1)CCC3 2113474303 QQYJMBAAQVMOJN-MRVPVSSYSA-N 187.286 2.492 0 40 AEAB COC(=O)Nc1cccc(F)c1 3206929 SRRAJMNSSIKSFN-UHFFFAOYSA-N 169.155 2.004 0 40 AEAB Nc1[nH]c2cccc3cccc(c1N)c32 5678324 PELBZFDLVBBKAR-UHFFFAOYSA-N 197.241 2.486 0 40 AEAB C[C@@H](Cc1ccc(Cl)cc1)NO 6020994 BZXHPTZUMNWGRN-ZETCQYMHSA-N 185.654 2.250 0 40 AEAB Cc1ccc(OCCCCN)cc1 15014430 NCAJSWHJILCMSV-UHFFFAOYSA-N 179.263 2.113 0 40 AEAB in-vitro C/C=C/C=C\C(=O)OCCC 17289205 JAVXBQKCKGHZHM-WZWXSLMZSA-N 154.209 2.072 0 40 AEAB O=C(Nc1ccc(S)cc1)C1CC1 19872848 GWSVARXVWRFLLY-UHFFFAOYSA-N 193.271 2.324 0 40 AEAB CC(=O)N1CCC[C@@H]2CCCC[C@@H]21 32819465 ISGKWYUBDFRQKA-QWRGUYRKSA-N 181.279 2.188 0 40 AEAB CC1(C)CCc2ccc(O)cc2O1 39291454 XKZKBTFRXIAYBM-UHFFFAOYSA-N 178.231 2.496 0 40 AEAB in-vitro CC(C)n1ncc(C(=O)O)c1C1CC1 40926119 KQMAYQYUXRQMSL-UHFFFAOYSA-N 194.234 2.040 0 40 AEAB in-vitro CCCN1C[C@@H](C)C[C@H](C)C1 41362867 LOSNOPKJRZHJNH-UWVGGRQHSA-N 155.285 2.374 0 40 AEAB CCCc1ccc(OC)c(C=O)c1 42784151 CZEBRAWJQZXFOX-UHFFFAOYSA-N 178.231 2.460 0 40 AEAB CN[C@H]1CCCCC[C@H]1OC(C)C 49894765 GGNYZPQYMFANGA-WDEREUQCSA-N 185.311 2.332 0 40 AEAB CO[C@@H](C)c1ccc([C@@H](C)N)cc1 85391659 UDLWBUQDBYNUCX-BDAKNGLRSA-N 179.263 2.414 0 40 AEAB O=C(O)C1(CC2CCC2)CCOCC1 86341169 BXYIPEOJUHXESP-UHFFFAOYSA-N 198.262 2.058 0 40 AEAB CCCCOc1cccc(CCO)c1 95730377 RFCPEALMBGPMED-UHFFFAOYSA-N 194.274 2.400 0 40 AEAB OCC1CC(Cc2ccccc2)C1 96511769 SIBCXWFKMLOSKE-UHFFFAOYSA-N 176.259 2.248 0 40 AEAB Nc1cc2cc(F)c(F)cc2cn1 117229015 FXXYQSGVMBKUFU-UHFFFAOYSA-N 180.157 2.095 0 40 AEAB C1CCN(c2nnc(C3CC3)s2)C1 306502915 HNJCVCNBKOSEOH-UHFFFAOYSA-N 195.291 2.016 0 40 AEAB CCCCCC[C@H](O)CC(C)=O 1696974 RXHDNXZELWCLRL-JTQLQIEISA-N 172.268 2.297 0 40 AEAB O=C(O)Cc1coc2ccc(F)cc12 8028820 IKIKCHVZCYCPAJ-UHFFFAOYSA-N 194.161 2.199 0 40 AEAB Cc1cc(=O)c2cc(F)cc(F)c2[nH]1 8626690 GFYSQYURFCGHAG-UHFFFAOYSA-N 195.168 2.115 0 40 AEAB in-vitro CCN(CC)C[C@H](N)c1ccccc1 19230059 XEIFQVOOARCSSS-LBPRGKRZSA-N 192.306 2.028 0 40 AEAB in-vitro Cc1ccc(C[C@@H](C)N)c(C)c1 19391840 APKRQZWEAZTOTA-SNVBAGLBSA-N 163.264 2.193 0 40 AEAB Nc1cc(-c2cc(F)cc(F)c2)no1 20078649 VBRREZOBLFZTBE-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB in-vitro Cc1cccc([C@H]2C[C@@H]2[C@@H](C)O)c1 20392029 ULKRSZQLEFDKMZ-YUSALJHKSA-N 176.259 2.479 0 40 AEAB O=C(O)C[C@H]1C[C@@H]1c1ccccc1 34534124 XOZFZEMSIZMNAD-NXEZZACHSA-N 176.215 2.265 0 40 AEAB CCN[C@@H]1CCCCCC[C@H]1OC 44043519 UWGMQUHLDFSERW-GHMZBOCLSA-N 185.311 2.334 0 40 AEAB Cc1cc(F)ccc1C1OCCO1 44228755 FWMIVLJXWHAWES-UHFFFAOYSA-N 182.194 2.180 0 40 AEAB O=C1NCCCc2ccc(Cl)cc21 57937582 XBQQRVNAKRQGQX-UHFFFAOYSA-N 195.649 2.016 0 40 AEAB Fc1ccc(-c2n[nH]c(Cl)n2)cc1 64875226 PKGWZGKEBUJTIZ-UHFFFAOYSA-N 197.600 2.264 0 40 AEAB Cc1c(F)cccc1[C@H]1C[C@@H]1C(=O)O 70452842 WFQQUHIWMAQMQI-BDAKNGLRSA-N 194.205 2.322 0 40 AEAB COc1ccccc1-n1ccc(C)n1 77868316 CDXJFVKAOUJEPO-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB CC(=O)c1ccc2ccn(C)c2c1 82399727 HEZZNSAKRDTNLX-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB CC1(C)COc2ccc(C(=O)O)cc21 88189947 FZQMLJICQHDHIE-UHFFFAOYSA-N 192.214 2.055 0 40 AEAB in-vitro CN/C(C)=C(/NC)c1ccc(C)cc1 103583392 LJRUANCIUVSDPC-ZRDIBKRKSA-N 190.290 2.122 0 40 AEAB in-vitro COc1c(Cl)ccc(F)c1O 212680386 CHZISEPZSVSYTO-UHFFFAOYSA-N 176.574 2.193 0 40 AEAB in-vitro CCCCCNc1cn(C)nc1C 227471222 NDHYUAKVBHDLST-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB CC[C@]1(C)O[C@](C)(CC)CC1=O 1571235 ZRKCXPIUZAYNFE-ZJUUUORDSA-N 170.252 2.313 0 40 AEAB Cc1c(C)n(C(N)=O)c2ccccc12 3847690 QJMZTBVENRBHSA-UHFFFAOYSA-N 188.230 2.185 0 40 AEAB CC[C@@H](C)C(=O)NC1CCCC1 5593206 VXTNEKVTUBPXOT-MRVPVSSYSA-N 169.268 2.091 0 40 AEAB Cc1occc1C(=O)NCCC(C)C 6254710 KRLFNCVWPNUBQY-UHFFFAOYSA-N 195.262 2.364 0 40 AEAB Fc1ccccc1NCc1cc[nH]n1 20350772 IREDHAFKGFKXRR-UHFFFAOYSA-N 191.209 2.161 0 40 AEAB CC(=O)N[C@H]1CCCc2ccccc21 20450446 DZKCMVGYTDZOLO-LBPRGKRZSA-N 189.258 2.200 0 40 AEAB CN(C)c1ccccc1S 33802699 GUIVWDGHJPXFJU-UHFFFAOYSA-N 153.250 2.041 0 40 AEAB Cc1cc2cc(F)cnc2[nH]1 35569581 RSYDPOVVRMCJHZ-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB in-vitro NCC1(c2c(F)cccc2F)CCC1 40447857 NRRUEPBXSVGHKQ-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB CC(C)n1ncc2c(Cl)ncnc21 40926641 HNXAKDCMFRBGIS-UHFFFAOYSA-N 196.641 2.061 0 40 AEAB C[C@H]1Cc2ccccc21 68568769 DIIIHASDQIQOFX-ZETCQYMHSA-N 118.179 2.346 0 40 AEAB CC(C)(C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2 71376172 BQHMSUVJSDUCDP-IVZWLZJFSA-N 195.306 2.337 0 40 AEAB Cc1cc(O)ccc1C(=O)C1CC1 71453600 UFUDSZVBNNRTRR-UHFFFAOYSA-N 176.215 2.293 0 40 AEAB Sc1ccc(C2=NCCCC2)cn1 72217012 VIFPLFJPAPDDLT-UHFFFAOYSA-N 192.287 2.343 0 40 AEAB CO[C@H](C)c1ccc([C@@H](C)O)cc1 72219884 SACYYDKYWMZXNH-RKDXNWHRSA-N 180.247 2.447 0 40 AEAB CCc1ccc2c(c1)CCCNC2 96526130 MMAQFSCNSBYNBZ-UHFFFAOYSA-N 175.275 2.285 0 40 AEAB CC1(C)CCC2(CCC(=O)N2)CC1 107128539 TZXPFODRSVKBGZ-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB C/C=C\C(=O)Nc1ccccc1 4976384 BZSYYMAHNJHZCB-KXFIGUGUSA-N 161.204 2.201 0 40 AEAB COc1ccc2c(c1)[C@@H](N)CCC2 8699644 XVZQKVKVDOXQJG-NSHDSACASA-N 177.247 2.031 0 40 AEAB in-vitro C[C@](Cl)(CN)c1ccccc1 25723321 UQPDWFWLEFOKOP-VIFPVBQESA-N 169.655 2.099 0 40 AEAB Nc1cccc(-c2[nH]nc3c2CCC3)c1 32628187 HHVUPINXUWRDBA-UHFFFAOYSA-N 199.257 2.148 0 40 AEAB in-vitro CC(=O)c1ccc2c(c1)CCCO2 38057522 BAXUMNKQKVFPNU-UHFFFAOYSA-N 176.215 2.214 0 40 AEAB in-vitro C[C@@]1(c2cccs2)C[C@@H]1C(=O)O 49805767 QTSKEHPHNRHLLL-HZGVNTEJSA-N 182.244 2.110 0 40 AEAB COc1ccccc1C1CC(=O)C1 60273274 COAFDRNYVNBEMF-UHFFFAOYSA-N 176.215 2.142 0 40 AEAB in-vitro CC(C)(C)[C@H]1CC[C@H](N)C1 70621831 FTNCLUXXFWNCTL-YUMQZZPRSA-N 141.258 2.160 0 40 AEAB CO[C@H](C)c1ccc([C@@H](C)CN)cc1 72220209 WJQYIXDNEULABV-VHSXEESVSA-N 193.290 2.456 0 40 AEAB CC1(C)CN[C@@H]2CCCC[C@H]21 76589743 FYIBXGADAOXNGQ-RKDXNWHRSA-N 153.269 2.175 0 40 AEAB Cc1ccc2c(C(=O)O)ccnc2c1 83276879 UWTUZYMWUNEDQL-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB CC(C)c1c(N)cccc1O 95710265 LNTNLQRCRYYZNY-UHFFFAOYSA-N 151.209 2.098 0 40 AEAB in-vitro N[C@@H]1CCc2c1ccc(F)c2Cl 95786211 JMQKJGZNLLFZRK-MRVPVSSYSA-N 185.629 2.425 0 40 AEAB CCOCCCN[C@H]1C[C@H]2CC[C@H]1C2 101616998 QHBITDUNPLLSQP-SRVKXCTJSA-N 197.322 2.191 0 40 AEAB CCCC[C@@H](CNN)c1ccccc1 104566785 XLCJPVAXGVYPPB-LBPRGKRZSA-N 192.306 2.424 0 40 AEAB CC(C)N(N)c1ccc(Cl)cc1 104766354 HHPQMSHWWAABIT-UHFFFAOYSA-N 184.670 2.429 0 40 AEAB F[C@H]1CNCC[C@@H]1c1ccccc1 107275002 RTERFKJZGYQKJT-MNOVXSKESA-N 179.238 2.102 0 40 AEAB COCc1ccc([Si](C)(C)C)cc1 216118004 ZSPVSDGSXJINKR-UHFFFAOYSA-N 194.350 2.378 0 40 AEAB Fc1cc(F)cc(-c2csnn2)c1 670900358 POYPVAIXQNAWRZ-UHFFFAOYSA-N 198.197 2.483 0 40 AEAB C=Cn1cnc2ccccc21 47335 KBICSUODQLDGFE-UHFFFAOYSA-N 144.177 2.137 0 40 AEAB ClC1=CC[C@@H]2COC[C@@H]2C1 494810 CHYOPPGETPVSCJ-RQJHMYQMSA-N 158.628 2.166 0 40 AEAB C[C@H]1CC[C@@H](C(C)(C)N2CC2)C(=O)C1 1667840 JBBCTJASLDOQOA-VHSXEESVSA-N 195.306 2.086 0 40 AEAB COCc1cc(C(C)=O)ccc1OC 3407151 JAXXEGLPTVXHSQ-UHFFFAOYSA-N 194.230 2.044 0 40 AEAB in-vitro Cc1ccc(F)c2sc(N)nc12 11920254 ZFFMZYZWYXJQER-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB CC(C)[C@H](CN)c1ccccc1 19726124 VDMAQVANUGNDOM-NSHDSACASA-N 163.264 2.385 0 40 AEAB in-vitro CSCCCNc1cccnc1 20086080 GIJMRBXGWPUWFS-UHFFFAOYSA-N 182.292 2.247 0 40 AEAB Fc1cccc(-c2nnc(S)o2)c1 20159262 GUVLMQZAXFGRER-UHFFFAOYSA-N 196.206 2.164 0 40 AEAB Cc1ccnc(C(F)(F)F)c1 21985782 OCNWLIIDVTZUKJ-UHFFFAOYSA-N 161.126 2.409 0 40 AEAB Cc1cc(N)c(N(C)C)c(Cl)c1 22121894 OXGLICNDMHRSFY-UHFFFAOYSA-N 184.670 2.297 0 40 AEAB CC[C@@H](C)NC(=O)c1cc(C)oc1C 32666615 SGUDRIZCUQAWIZ-SSDOTTSWSA-N 195.262 2.425 0 40 AEAB Nc1nc(C(F)(F)F)ccc1Cl 33376851 MXLDGVNJAZZYGE-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB in-vitro C[C@@H]1CCc2c(O)cccc2N1 33883425 RWIHAUCDTLMENH-SSDOTTSWSA-N 163.220 2.139 0 40 AEAB CCOC(=O)C=C(CC)CC 39245619 HULZRAVBXKKDEB-UHFFFAOYSA-N 156.225 2.296 0 40 AEAB in-vitro CCC/C(C)=C/C(=O)OCC 39245620 HDCPOYMRKNZICF-BQYQJAHWSA-N 156.225 2.296 0 40 AEAB in-vitro C1CCC(CC2OCCO2)CC1 43214469 CAIJHIGOHGHQAW-UHFFFAOYSA-N 170.252 2.330 0 40 AEAB C=Cc1cccc(C(=O)COC)c1 43504975 QRNABFQAEVNRRQ-UHFFFAOYSA-N 176.215 2.159 0 40 AEAB CCCOC(=O)c1ccc(C=O)cc1 59502150 NSVFAQIEUHUHPQ-UHFFFAOYSA-N 192.214 2.066 0 40 AEAB C[C@H]1C[C@H](C(=O)O)c2ccccc2N1 71790918 MMQKHHBIFYTAAN-CBAPKCEASA-N 191.230 2.059 0 40 AEAB CN1CCNc2cc(Cl)ccc21 72266450 ABSNBGOYKMLINX-UHFFFAOYSA-N 182.654 2.202 0 40 AEAB in-vitro CC(C)C1CCC(C(=N)N)CC1 78210774 LNBWJBPMRQAEBV-UHFFFAOYSA-N 168.284 2.385 0 40 AEAB in-vitro O=C(c1cncc(F)c1)C1CCC1 83120259 ONNGJXQCLYVDAW-UHFFFAOYSA-N 179.194 2.204 0 40 AEAB CCC(=O)c1ccc(Cl)cn1 87285699 PVXRFRMYIKJOAP-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB CCc1ccccc1[C@@H]1C[C@H]1CO 88158993 CKGYBHDTLVSYPY-CMPLNLGQSA-N 176.259 2.345 0 40 AEAB O=Cc1ccccc1OC1CC1 95709777 PGUSPUZMIIACHQ-UHFFFAOYSA-N 162.188 2.040 0 40 AEAB CC[C@](C)(O)c1cc(F)ccc1OC 95739042 UCEDWUDJGRHMJX-NSHDSACASA-N 198.237 2.452 0 40 AEAB CCn1c(C)nc2cc(C)c(N)cc21 223769724 IJBUPCUTHJHCFZ-UHFFFAOYSA-N 189.262 2.255 0 40 AEAB CC(C)OCc1ccn(C(F)F)n1 408715413 MUAZRCHYECZNNT-UHFFFAOYSA-N 190.193 2.203 0 40 AEAB ClC1(Cl)C[C@@H]1CN1CCCC1 159501 HOZDTKKBQIMQPJ-SSDOTTSWSA-N 194.105 2.276 0 40 AEAB COc1ccccc1/C=C(/C)C(=O)O 1600597 JKCOQORKEFKVAF-FPLPWBNLSA-N 192.214 2.183 0 40 AEAB COc1ccc(C(C)=O)c(C)c1OC 1683513 SKRFNWJZAZMOFB-UHFFFAOYSA-N 194.230 2.215 0 40 AEAB in-vitro Fc1cccc(-c2cc[nH]n2)c1 4348130 WKIRCCSDGDQJJF-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB in-vitro CC(=O)OC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C 4972851 RCYQKGMUTZWWEY-CZULRBLNSA-N 182.263 2.232 0 40 AEAB Cc1ccc(-c2cc(N)[nH]n2)s1 5594323 GHXRJOLJBGMFRN-UHFFFAOYSA-N 179.248 2.029 0 40 AEAB in-vitro CC(C)CCOC[C@H]1CCCNC1 14631087 QCXNMIQIRYFYMJ-NSHDSACASA-N 185.311 2.049 0 40 AEAB CCCc1nc(C)cc(=S)[nH]1 19797995 KHLXZGDJJDCULT-UHFFFAOYSA-N 168.265 2.400 0 40 AEAB Cc1ccc(C(=O)CNC(C)C)cc1 22061544 HSNACGALZBVEBR-UHFFFAOYSA-N 191.274 2.176 0 40 AEAB in-vitro CCOCCN[C@@H]1CCC[C@H](C)C1 35358957 BGNNRSIHQVGDQK-WDEREUQCSA-N 185.311 2.191 0 40 AEAB C=CC(=O)N1c2ccccc2C[C@H]1C 36334149 HFLRHDSUHYXUFV-SECBINFHSA-N 187.242 2.150 0 40 AEAB N[C@@H]1C[C@H]1c1ccccc1OC(F)F 37381245 MMHSOZJIUICMIQ-JGVFFNPUSA-N 199.200 2.103 0 40 AEAB CC(C)CCC1CCNCC1 38846376 NUPYROXDZMEMNQ-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB in-vitro CC(C)N[C@H](CCO)C1CCCCC1 68592574 RLLUQVBMROUNOS-GFCCVEGCSA-N 199.338 2.316 0 40 AEAB in-vitro CCc1ccc(-n2cc(N)cn2)cc1 72193419 LASCSLJVGDNWHX-UHFFFAOYSA-N 187.246 2.017 0 40 AEAB CCc1cccc(O)c1F 79057870 VGPGDRXGLFCYMD-UHFFFAOYSA-N 140.157 2.094 0 40 AEAB in-vitro CC1(C)CCC[C@H](CO)C1 82164367 VJZDBRGSBDTGKQ-QMMMGPOBSA-N 142.242 2.195 0 40 AEAB in-vitro COc1cc(F)cc2cc[nH]c12 85210391 RQYIWZSWASICJY-UHFFFAOYSA-N 165.167 2.316 0 40 AEAB COC(=O)[C@@H]1C[C@H]1c1cccc(F)c1 143739087 DVJZYEHLRIXUBO-VHSXEESVSA-N 194.205 2.102 0 40 AEAB CCCCc1ccc(CO)n1CC 226026434 JKUPAUGQMAOIRT-UHFFFAOYSA-N 181.279 2.343 0 40 AEAB O=C(CC1CC1)N1C[C@H]2CCC[C@@H]2C1 335678647 IGLGJOHSCRWYLM-GHMZBOCLSA-N 193.290 2.045 0 40 AEAB CCn1c(C)cc(C)c(Cl)c1=O 902671203 RFTFNIJBZBMHSK-UHFFFAOYSA-N 185.654 2.138 0 40 AEAB CC(=O)Oc1ccc2[nH]c(C)cc2c1 1869900 RNEMRRNQIDDQMP-UHFFFAOYSA-N 189.214 2.402 0 40 AEAB Cc1ccc(C(=O)OC(C)C)cc1N 5419939 NQIWSFLRVNIRJU-UHFFFAOYSA-N 193.246 2.142 0 40 AEAB C/C=C/C=C/COC(=O)C1CC1 5566322 UBNKZSFNPZMURJ-MQQKCMAXSA-N 166.220 2.072 0 40 AEAB CCN(CC)[C@@H](CN)c1cccs1 19795687 BXFPJJOOGWGYJZ-VIFPVBQESA-N 198.335 2.090 0 40 AEAB Fc1ccc(-c2cccc(F)n2)nc1 91366338 ZCLRVQRGVGGYHP-UHFFFAOYSA-N 192.168 2.422 0 40 AEAB CC1(C)CCc2ncccc2[C@H]1N 107408560 QYEDVOBFRHTEKC-SNVBAGLBSA-N 176.263 2.054 0 40 AEAB CCOC(=O)[C@]1(C)[C@H]2CCCC[C@H]21 253611010 LFYADSLAAFJZRH-JZYVYDRUSA-N 182.263 2.376 0 40 AEAB CC[C@@H](C)C(=O)Nc1ccc(C)cn1 365457 FCPZJFPKQFRZMU-SECBINFHSA-N 192.262 2.375 0 40 AEAB C[C@@H]1CCCN(C(=O)c2ccco2)C1 1456464 LZVNFKBOHLQWSY-SECBINFHSA-N 193.246 2.152 0 40 AEAB CC(=O)N[C@H]1CC[C@@H]2CCCC[C@@H]2C1 5046664 JSLXFGLQRVBWIS-TUAOUCFPSA-N 195.306 2.481 0 40 AEAB Cc1cc(=S)n2ccccc2n1 8804388 PBIXQNASWPKTLU-UHFFFAOYSA-N 176.244 2.372 0 40 AEAB Cc1cccc([C@H]2CCNC2)c1 19785200 HKCRRUSIWHNQMP-NSHDSACASA-N 161.248 2.072 0 40 AEAB in-vitro CC(=O)c1cccc(-n2cccn2)c1 20311059 WRDDECAIOZVXSW-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB OCCc1c[nH]c2cc(Cl)ccc12 22114179 VBRZCUSAPANGLA-UHFFFAOYSA-N 195.649 2.356 0 40 AEAB Cc1cc([C@H](C)O)ccc1F 32005736 GHRXLNXWGOFJJL-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB c1cc2c(cn1)[C@H]1CC[C@@H]2C1 34142759 KEOGOWFYJDDASA-SFYZADRCSA-N 145.205 2.446 0 40 AEAB CSC(=S)N1CCCCC1 38865420 BXWXUCPVRKLZSJ-UHFFFAOYSA-N 175.322 2.120 0 40 AEAB C[C@@H]1CSc2ccccc2NC1=O 39256458 SQVZWOGDKSYYIC-SSDOTTSWSA-N 193.271 2.367 0 40 AEAB in-vitro Cc1ccccc1[C@H]1C[C@@H]1CN 40845066 NIZRNCXPTRPDNO-KOLCDFICSA-N 161.248 2.057 0 40 AEAB C[C@@H]1CC[C@@H](C(=O)O)C1(C)C 59816311 LYJVKLGSDVKQPY-RQJHMYQMSA-N 156.225 2.143 0 40 AEAB Cc1cc(C)cc(/C=C\C(=O)O)c1 64220190 KNCJKIAOBVEDSY-ARJAWSKDSA-N 176.215 2.401 0 40 AEAB NCCCCc1cccc(F)c1 71029378 ZKWDVWOGICMBOD-UHFFFAOYSA-N 167.227 2.107 0 40 AEAB CSc1ncccc1C1=NCCC1 72216922 VMSRKQTUWFHEPU-UHFFFAOYSA-N 192.287 2.386 0 40 AEAB CCc1ccc2ncc(CO)cc2c1 72226646 DZKGMLGUKVQOOZ-UHFFFAOYSA-N 187.242 2.290 0 40 AEAB NCc1ccccc1CC(F)(F)F 82880860 UIRJPAJYPWNTEJ-UHFFFAOYSA-N 189.180 2.250 0 40 AEAB COc1ncc(C)cc1C(F)(F)F 85384917 YUYKKBUYLCHDTD-UHFFFAOYSA-N 191.152 2.417 0 40 AEAB Nc1ccc2cccnc2c1Cl 98181202 LGEKIWCZTVUNKE-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB CC(C)[C@@H]1C(=O)Nc2ccccc21 100556125 YGNHYIZZFQBGHY-JTQLQIEISA-N 175.231 2.378 0 40 AEAB in-vitro COc1ccc(C2CCC2)cn1 211566918 DTIXHUIVJAJESA-UHFFFAOYSA-N 163.220 2.358 0 40 AEAB CCCCCN1CCN[C@H]2CCC[C@@H]21 225715053 GYYHYKPHSKTRQM-RYUDHWBXSA-N 196.338 2.003 0 40 AEAB Cc1nccc(C2CC2)c1C=O 242688594 VUDKHIHVRRATQW-UHFFFAOYSA-N 161.204 2.080 0 40 AEAB CC(=O)[C@]1(O)C[C@H](C(C)C)CC[C@H]1C 245239679 LOPUYORVLDMMJK-JLLWLGSASA-N 198.306 2.399 0 40 AEAB CCCCNc1cnn(CCF)c1 256053131 QDPRKZVRKFLRBL-UHFFFAOYSA-N 185.246 2.065 0 40 AEAB C[C@H](Oc1ccccc1CN)C1CC1 256053897 UBOFUTDDSPKSPI-VIFPVBQESA-N 191.274 2.323 0 40 AEAB CCOCc1ccn(C(C)C)n1 408715325 IRBSSQNXPQZNCL-UHFFFAOYSA-N 168.240 2.001 0 40 AEAB Fc1cc2nsnc2cc1Cl 71464 MXKOABONVNDVKG-UHFFFAOYSA-N 188.614 2.484 0 40 AEAB CC(=O)c1sc(=S)n(C)c1C 205940 PEBZNWZQGFTIPU-UHFFFAOYSA-N 187.289 2.327 0 40 AEAB CC(=C/C(=O)O)/C=C/c1ccoc1 1434518 RZEYOXYTWGBQNY-CYFJSKJZSA-N 178.187 2.324 0 40 AEAB CCCCC[n+]1ccccc1 1661511 HOZSKYZXBJWURK-UHFFFAOYSA-N 150.245 2.164 0 40 AEAB CCCOC(=O)/C=C/c1ccoc1 1684869 NKJKUMDOQWJRSH-ONEGZZNKSA-N 180.203 2.246 0 40 AEAB COC(=O)Oc1ccc(C(C)=O)cc1 3176893 IPWVILPNOCHRBP-UHFFFAOYSA-N 194.186 2.034 0 40 AEAB CN(CCCCCN)C1CCCCC1 4226782 SWIHYJTVJWEJCY-UHFFFAOYSA-N 198.354 2.380 0 40 AEAB CCCCN(CCCC)C[C@H](C)N 20485091 LIVRFXLUVXRPEX-NSHDSACASA-N 186.343 2.236 0 40 AEAB Cc1ccccc1[C@H]1CN[C@H](C)CO1 32008381 OLLIJLILAIMCRH-ZYHUDNBSSA-N 191.274 2.044 0 40 AEAB in-vitro C1=NCc2ccccc2-n2cccc21 39475087 OEMBYOGOFLHLIR-UHFFFAOYSA-N 182.226 2.410 0 40 AEAB NC[C@@H]1C[C@H]1c1ccc(Cl)cc1 41201882 DIYMKPLIASICGD-WPRPVWTQSA-N 181.666 2.402 0 40 AEAB C1CCCC2(CC1)NCCS2 43827725 CSULZRBXXCHWRN-UHFFFAOYSA-N 171.309 2.373 0 40 AEAB C[C@H]1C[C@@H](C(=O)O)c2ccccc2N1 71790920 MMQKHHBIFYTAAN-IONNQARKSA-N 191.230 2.059 0 40 AEAB CCCNc1ncc([C@H](C)N)cc1C 72222178 FPGGXLDCYQUFGP-VIFPVBQESA-N 193.294 2.232 0 40 AEAB CCC[C@H](N)c1cccc(C)n1 74340032 QRLWHOMNKCAALD-VIFPVBQESA-N 164.252 2.190 0 40 AEAB CC(=O)c1cc2cnccc2o1 82405218 PHHIODXFAYDXOS-UHFFFAOYSA-N 161.160 2.030 0 40 AEAB NC1CC2(CCCCCC2)C1 83172651 GUGXXURQIJVSRF-UHFFFAOYSA-N 153.269 2.448 0 40 AEAB Cc1ccc([C@H](N)[C@@]2(C)CCCO2)o1 87229924 YSSOSLLMPJZTLY-WDEREUQCSA-N 195.262 2.157 0 40 AEAB Cc1cc(F)ccc1C[C@@H](C)O 96543446 HNBBGXUKERNNID-MRVPVSSYSA-N 168.211 2.057 0 40 AEAB Cc1cc(F)ccc1C[C@H](C)O 96543447 HNBBGXUKERNNID-QMMMGPOBSA-N 168.211 2.057 0 40 AEAB O=CO[C@H]1C[C@@H]2CC[C@@]13CC=CC[C@@H]23 104290375 JVQVLGLYWWCZPJ-FIQHERPVSA-N 192.258 2.294 0 40 AEAB CCc1cc(C)cc(O)c1 1648306 XTCHLXABLZQNNN-UHFFFAOYSA-N 136.194 2.263 0 40 AEAB endogenous,in-man CC(C)CNCCc1ccccc1 1672751 MYJFFRMEBNWEQO-UHFFFAOYSA-N 177.291 2.475 0 40 AEAB in-vitro C[C@H]1CCN1Cc1ccccc1 1683047 ASHXUACJFCZHLR-JTQLQIEISA-N 161.248 2.281 0 40 AEAB CC[C@H](C)OC(=S)S 2008395 WQIPONAWDJJUPQ-BYPYZUCNSA-N 150.268 2.016 0 40 AEAB CC/C=C/C[C@H]1CCCC(=O)O1 2384609 XPPALVZZCMPTIV-NWALNABHSA-N 168.236 2.438 0 40 AEAB endogenous,in-man C[C@H](O)c1cc2ccccc2[nH]1 3179024 AYDNGOXYPCMWIS-ZETCQYMHSA-N 161.204 2.221 0 40 AEAB OCc1nc2cc(Cl)ccc2s1 4219226 RXEDIVWAXYZKFG-UHFFFAOYSA-N 199.662 2.442 0 40 AEAB in-vitro CC(C)CNc1ccccn1 4682147 AFJQLYUNOLYPON-UHFFFAOYSA-N 150.225 2.150 0 40 AEAB O=C(O)C1[C@@H]2CCCCCC[C@@H]12 5201759 XUKCHICEVHGMOO-HTQZYQBOSA-N 168.236 2.287 0 40 AEAB CC(/C=C\c1cccnc1)=C/C(=O)O 12339513 RFGMDOCXGCLNGA-PHSHQRSZSA-N 189.214 2.126 0 40 AEAB Clc1ccc2c(c1)NCCN2 22115728 SBWVMNMIHNOTET-UHFFFAOYSA-N 168.627 2.177 0 40 AEAB in-vitro O=C(Cl)/C(Cl)=C/Cl 34729246 RBCCLWUFGUGGFY-UPHRSURJSA-N 159.399 2.071 0 40 AEAB Cn1nc(Cl)cc1C(F)(F)F 38672080 YUCYYODSLSAZNB-UHFFFAOYSA-N 184.548 2.092 0 40 AEAB O=C(O)CC1(c2ccccc2)CC1 41199486 VDILQNWKNNOSKJ-UHFFFAOYSA-N 176.215 2.193 0 40 AEAB in-vitro Oc1cnn(C2CCCCC2)c1 59583901 VJDHECBYDNBHHK-UHFFFAOYSA-N 166.224 2.094 0 40 AEAB C[C@@H](c1ccccc1)n1ccc(N)n1 70376060 ILDNOUIMSQWSKB-VIFPVBQESA-N 187.246 2.075 0 40 AEAB in-vitro OCc1cc2cc(F)ccc2o1 78675978 VFXRFXAEZVQAHB-UHFFFAOYSA-N 166.151 2.064 0 40 AEAB NCc1cccnc1-c1cccs1 82636497 OXGHEWLYXMFWKI-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB CC(C)(C)[C@@H](NN)c1ccccc1 104565664 KFKCCTRYYACZQC-JTQLQIEISA-N 178.279 2.237 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2[C@H](C)N)cc1 245229489 ZANPYCAOZGHCPT-DLOVCJGASA-N 175.275 2.446 0 40 AEAB C1=Cc2nccc(N3CCCC3)c2C1 299803682 PVKRBIILRLHBHN-UHFFFAOYSA-N 186.258 2.251 0 40 AEAB Cc1nc2ccnc(Cl)c2nc1C 405545 NEHGKUBKQVDTSV-UHFFFAOYSA-N 193.637 2.295 0 40 AEAB Clc1ccnc([C@H]2CCCN2)c1 3732510 VLEJSEDGAYEPST-MRVPVSSYSA-N 182.654 2.160 0 40 AEAB COC(=O)C1=Cc2ccccc2[C@@H]1C 3848306 MIYNHSKVLONIRL-QMMMGPOBSA-N 188.226 2.360 0 40 AEAB in-vitro CC(C)[C@@H](CN)Nc1ccccc1 12505456 AMOLXIHWDNPJRW-LLVKDONJSA-N 178.279 2.082 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1F 12986636 PTVDUAQCIPTYKM-SFYZADRCSA-N 193.221 2.420 0 40 AEAB CCN[C@H](C)c1ccccc1OC 19430507 LEFLUKGWTVYBDA-SECBINFHSA-N 179.263 2.366 0 40 AEAB CC(C)NCc1ccsc1 19880445 DLIBABRRFOROSL-UHFFFAOYSA-N 155.266 2.246 0 40 AEAB CCCCN(C)c1ccccc1CN 20075720 IGLVKIFKBWBVQB-UHFFFAOYSA-N 192.306 2.382 0 40 AEAB COc1cc(C)ccc1[C@H](C)N 37184024 RMSCGKQKPMOHRD-QMMMGPOBSA-N 165.236 2.023 0 40 AEAB CC(C)(C)[C@H](N)c1cccnc1 37761875 WNKREVJQRFFJBH-SECBINFHSA-N 164.252 2.128 0 40 AEAB O=C1NC[C@H](c2cccc(Cl)c2)O1 41209190 YBGHCLFTURQTKQ-MRVPVSSYSA-N 197.621 2.121 0 40 AEAB CN(C(=O)C1CC1)C1CCCCC1 58290886 CZMJABWPDTXLLV-UHFFFAOYSA-N 181.279 2.188 0 40 AEAB C[C@H]1CCc2c(F)cccc2[C@@H]1N 71489228 YELZVMJJCGQUGO-WRWORJQWSA-N 179.238 2.408 0 40 AEAB in-vitro CC[C@@H](O)c1cnc(Cl)c(C)c1 72225863 RWAOHCGZWSLMLR-MRVPVSSYSA-N 185.654 2.487 0 40 AEAB CC(C)Oc1cc(C=O)ccc1F 90411436 OYJUUYKZFWNVGB-UHFFFAOYSA-N 182.194 2.425 0 40 AEAB CCCCC1(N)CC(C)C1 96509257 SLZCDQUCNOIENC-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB CCCC[C@H]1C[C@H](O)CN1CCCC 217880041 WGIMVCXZMNMXLW-RYUDHWBXSA-N 199.338 2.412 0 40 AEAB CSc1ccc(F)c(O)c1F 642814558 LURXCOYYTDPMPN-UHFFFAOYSA-N 176.187 2.392 0 40 AEAB c1ccc(-c2nc(C3CC3)no2)nc1 669407788 JUNPURIDSSYOHU-UHFFFAOYSA-N 187.202 2.009 0 40 AEAB OC1(c2ccccc2)CCC1 1660014 LHXASHUXCRQHPZ-UHFFFAOYSA-N 148.205 2.058 0 40 AEAB in-vitro CC[C@H](C)C(=O)NC1CCCCC1 6440635 NYVKCSZPZUODHW-VIFPVBQESA-N 183.295 2.481 0 40 AEAB Cc1ccn(C2CCCC2)n1 12397084 SUTPYIKSDWZYEY-UHFFFAOYSA-N 150.225 2.307 0 40 AEAB CC(C)C(=O)N1[C@@H](C)CCC[C@H]1C 16957770 FHNBPJXOTXWUMB-AOOOYVTPSA-N 183.295 2.432 0 40 AEAB CC(C)OCc1ccccc1N 19401142 NWLXOUMRSQOKOE-UHFFFAOYSA-N 165.236 2.194 0 40 AEAB in-vitro CNC(C)(C)c1ccccc1 39434355 KLNAMUMXXCWVAL-UHFFFAOYSA-N 149.237 2.141 0 40 AEAB in-vitro Cc1cc(C(=O)O)c(Cl)s1 39953641 MUQQZXLAGBQFRY-UHFFFAOYSA-N 176.624 2.408 0 40 AEAB Cc1c(N)cc(Cl)c(O)c1C 40538083 ZDYYJNMIOOJEIE-UHFFFAOYSA-N 171.627 2.245 0 40 AEAB CC(C)(C)c1ccc(C(=O)O)nc1 69476350 BWSHOYXWNFLBBR-UHFFFAOYSA-N 179.219 2.077 0 40 AEAB S=c1[nH]c2ccc(Cl)nc2[nH]1 72170717 LHDMCRKGLAMXJH-UHFFFAOYSA-N 185.639 2.274 0 40 AEAB C[C@]1(O)CCC[C@H](C(F)(F)F)C1 82863071 JMPWQCUTPMHHRL-BQBZGAKWSA-N 182.185 2.490 0 40 AEAB in-vitro CCCCOCC(F)F 113180205 XCFFHAGRQRLZNV-UHFFFAOYSA-N 138.157 2.068 0 40 AEAB CC(C)OC(=O)/C=C\C(F)(F)F 201399617 NTWJVNKDXHOWCI-ARJAWSKDSA-N 182.141 2.057 0 40 AEAB C[C@]1(O)CCSc2ccccc21 205288032 HWCYHQIQXHWFOT-JTQLQIEISA-N 180.272 2.390 0 40 AEAB in-vitro Fc1cccnc1O[C@@H]1CCSC1 585654158 DSMLSPUZBAFUFT-SSDOTTSWSA-N 199.250 2.105 0 40 AEAB CN(C)Cc1cc2ccccc2[nH]1 50698 HBBCKARIXVLLRZ-UHFFFAOYSA-N 174.247 2.230 0 40 AEAB COc1ccccc1-c1c[nH]nc1C 159559 GZVVCGQIGNINSL-UHFFFAOYSA-N 188.230 2.394 0 40 AEAB in-vitro N=C(N)Cc1cccc2ccccc12 1442783 ISAQFJCVYKEERB-UHFFFAOYSA-N 184.242 2.318 0 40 AEAB Cc1ccc(OC(=O)N(C)C)c(C)c1 1571316 RJGHPIMYXPOTHB-UHFFFAOYSA-N 193.246 2.364 0 40 AEAB Cc1ccccc1OCCCC(=O)O 1871357 VIRHHSGEXXURMD-UHFFFAOYSA-N 194.230 2.239 0 40 AEAB in-vitro O=C(O)c1cc(-c2cccs2)no1 4384223 ZIZYDOPDWVOYAZ-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro C[C@H]1CC=CC[C@@H]1C1OCCCO1 4536126 YCJBPOJOZQPIRP-UWVGGRQHSA-N 182.263 2.352 0 40 AEAB COC(=O)[C@]1(C)C=C(C)CCC1 4537941 RNSUQFJROJTEQL-JTQLQIEISA-N 168.236 2.296 0 40 AEAB COc1ccc2c(c1OC)OC[C@H]2C 4683411 MFLSNTPQZKCUSP-SSDOTTSWSA-N 194.230 2.200 0 40 AEAB O=C(O)[C@H]1[C@H]2c3ccccc3C=C[C@H]21 5412285 OTXCMHYEZWZTPS-OUAUKWLOSA-N 186.210 2.128 0 40 AEAB CC(C)(C)CC(=O)NC1CCCC1 5496063 WDFHMIVFWSIGNV-UHFFFAOYSA-N 183.295 2.481 0 40 AEAB Cc1ccc2cc(C)c(NN)nc2c1 11633990 KUGITBUZVXTZOX-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB O[C@@H]1C/C=C\CCCCC1 17004881 XLKHATUYSOTHTJ-AZVKUDOFSA-N 140.226 2.258 0 40 AEAB C/C=C\C=C/C(=O)OCCC 17289201 JAVXBQKCKGHZHM-VKLRWAGZSA-N 154.209 2.072 0 40 AEAB Nc1cc(Cl)c2nc(N)sc2c1 19702729 LKBJRMULGBIBSG-UHFFFAOYSA-N 199.666 2.114 0 40 AEAB O[C@H]1CCc2ccc(Cl)cc21 19727074 IVDNEJBOKXINDZ-VIFPVBQESA-N 168.623 2.320 0 40 AEAB in-vitro O=Cc1cnc(-c2ccc(F)cc2)o1 20440396 HQPJNSZEGAFJCN-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB CC[C@@H](C)CC[C@@H](C)CO 33609252 ZEIZTVAKJXMCSQ-RKDXNWHRSA-N 144.258 2.441 0 40 AEAB Cc1cc(N)c2c(F)ccc(F)c2n1 36075403 QXDDEGHNTGZVLL-UHFFFAOYSA-N 194.184 2.404 0 40 AEAB C[C@@H](NC(C)(C)CN)c1ccccc1 57218618 KQXCVPMSXIJIDD-SNVBAGLBSA-N 192.306 2.075 0 40 AEAB in-vitro Cc1ccc(SC[C@@H](C)N)cc1 58824670 YVFGOTMVMFCNNB-SECBINFHSA-N 181.304 2.434 0 40 AEAB in-vitro COc1cccc(C2(O)CCC2)c1 84333998 XKDFTUDIUBPWGJ-UHFFFAOYSA-N 178.231 2.067 0 40 AEAB CCCCN1C[C@@H](O)C[C@H]1CCC 242701474 WFBXWANWMQNCIC-MNOVXSKESA-N 185.311 2.022 0 40 AEAB CCN(Cc1ccccc1)C(C)=O 60682 HDIPZJLCVODIRC-UHFFFAOYSA-N 177.247 2.055 0 40 AEAB O=C1SCc2ccccc21 332450 NSSBUSDEHNCUIY-UHFFFAOYSA-N 150.202 2.074 0 40 AEAB O=C1CCSc2ccc(O)cc21 336687 LRYHSQOHSHNSBD-UHFFFAOYSA-N 180.228 2.071 0 40 AEAB c1ccc2c(c1)o[n+]1ccccc21 1740760 IYFYTPCIZFLNQV-UHFFFAOYSA-N 170.191 2.172 0 40 AEAB COc1ccc([C@H](C)C(C)=O)cc1 1765859 OWMXLURRBPTXHT-MRVPVSSYSA-N 178.231 2.388 0 40 AEAB C[C@@]1(C(=O)O)C[C@@]12C[C@]2(C)C1CC1 4765222 IPEYBUVMPMYREQ-OUAUKWLOSA-N 180.247 2.287 0 40 AEAB Cc1ccc(-c2cc(O)ncn2)cc1 16857688 HJJVMMVKXPOWRW-UHFFFAOYSA-N 186.214 2.158 0 40 AEAB C[C@H](NN)C12CC3CC(CC(C3)C1)C2 19386556 HKRSGDKAZLAXLB-JKJWBTBISA-N 194.322 2.055 0 40 AEAB Fc1ccc(C2=CCNCC2)c(F)c1 19811446 KXJQRXAKSOHHNY-UHFFFAOYSA-N 195.212 2.342 0 40 AEAB CCC(=O)N(C)Cc1ccsc1 32741255 ZXXSCBQKYXIUGK-UHFFFAOYSA-N 183.276 2.117 0 40 AEAB Cc1ccsc1C(=O)NCC(C)C 33027026 MRVJBDJQFQCYHL-UHFFFAOYSA-N 197.303 2.442 0 40 AEAB COc1cccc2c1OC(C)(C)O2 34450916 KDXNAGRKBFINRV-UHFFFAOYSA-N 180.203 2.203 0 40 AEAB NCCCc1ccc(F)cc1Cl 35321570 OGUCPNCOZNBEAS-UHFFFAOYSA-N 187.645 2.370 0 40 AEAB Cc1cc(C)cc([C@H](C)O)c1 37746061 RHBAJFPGUNNLFA-VIFPVBQESA-N 150.221 2.357 0 40 AEAB CCc1n[nH]c(-c2cccc(F)c2)n1 40164180 RZVVQBPCIAGGHQ-UHFFFAOYSA-N 191.209 2.173 0 40 AEAB COc1ccc2c(c1)SCCN2 40350449 PPWRYXJAYQXGEC-UHFFFAOYSA-N 181.260 2.213 0 40 AEAB Nc1oncc1-c1cccc(F)c1 42413671 WSEKPMMEQGXONX-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB in-vitro CC(=O)Nc1cccc2cc[nH]c12 44628667 DCOHDTHCOCZQTO-UHFFFAOYSA-N 174.203 2.126 0 40 AEAB in-vitro C=CC(=O)Nc1ccc(F)c(C)c1 61118027 ZTZGFRZQMAOOFW-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB C[C@H]1Cc2cc(F)ccc2[C@@H](C)N1 82785490 RFUYINIEGOHIAM-JGVFFNPUSA-N 179.238 2.421 0 40 AEAB C[C@@]12C[C@@H]3C(=O)[C@]1(C)CC[C@@H]32 100015327 GKZKZITYBMINAL-YIKMNZTOSA-N 150.221 2.012 0 40 AEAB C[C@H](N)[C@H]1[C@H]2C[C@@H]3C[C@@H]2CC[C@@H]1C3 100474903 CRBXGHPKJQFTOK-GUWRXMSHSA-N 179.307 2.406 0 40 AEAB C1CC(Oc2nnc(C3CC3)s2)C1 585650482 ACJDLQPNGHBBBP-UHFFFAOYSA-N 196.275 2.347 0 40 AEAB Cc1ccc(CO)c(OC(C)C)c1 642814649 PLGIXTTVYWABMA-UHFFFAOYSA-N 180.247 2.275 0 40 AEAB CCCCC[C@H](C)NCC(C)(C)O 1717256 XKBSJZBIXNQSLV-JTQLQIEISA-N 187.327 2.316 0 40 AEAB CCOC(=O)c1cc(C)oc1C 2559282 DNYLSCDHFCSDRM-UHFFFAOYSA-N 168.192 2.073 0 40 AEAB CC/C=C(/C)[C@@H](O)CC 5761811 CVBRKUMLJLIZGY-UAPHAKCISA-N 128.215 2.114 0 40 AEAB O=NNc1cncc2ccccc12 13213094 ZMZYHIYYZAOWIS-UHFFFAOYSA-N 173.175 2.328 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1c(F)cccc1F 20594598 FVXQQOGSRMRBLM-CSMHCCOUSA-N 197.228 2.416 0 40 AEAB C1CC[C@H]2CCCC[C@@H]2NC1 21376568 CFCCVPRUHJVDLO-ZJUUUORDSA-N 153.269 2.319 0 40 AEAB CCC(=O)c1ccccc1OC(C)=O 26896796 YXKWSMMVGMDHCX-UHFFFAOYSA-N 192.214 2.205 0 40 AEAB C[C@H]1CNCC[C@H]1c1ccccc1 34113770 HFEXFNQMPMZRKF-CMPLNLGQSA-N 175.275 2.400 0 40 AEAB C[C@@H](Cc1ccsc1)C(=O)O 39038508 ZJYPHKVAJKRRDC-LURJTMIESA-N 170.233 2.011 0 40 AEAB NCCC1(c2ccccc2)CC1 41167690 JOJBLWZUHONAFV-UHFFFAOYSA-N 161.248 2.067 0 40 AEAB Cc1ccc(C)c(CC(N)=S)c1 41201103 SIGVLMJBOJEXIH-UHFFFAOYSA-N 179.288 2.132 0 40 AEAB in-vitro Cc1cc(C)cc([C@H]2C[C@@H]2C(=O)O)c1 43393035 OPSVNKCRAMVFEI-MNOVXSKESA-N 190.242 2.492 0 40 AEAB Clc1ccc([C@H]2CCN2)cc1 44257400 XACHRNVIRUJODJ-SECBINFHSA-N 167.639 2.374 0 40 AEAB in-vitro CCC[C@H](C)CN[C@H]1CCCC[C@@H]1O 51994150 TVVSKYZZBGZXPD-SRVKXCTJSA-N 199.338 2.316 0 40 AEAB COc1ccc(Cl)c(NC(C)=O)c1 70228565 HQQWOFSQIIPRJY-UHFFFAOYSA-N 199.637 2.307 0 40 AEAB C=C/C=C\CC 71875376 AHAREKHAZNPPMI-WAYWQWQTSA-N 82.146 2.139 0 40 AEAB Cc1cc([C@H]2CCCCN2)ccn1 72219470 CBVOXNPYCRARBJ-LLVKDONJSA-N 176.263 2.205 0 40 AEAB Cc1ccc(-n2ncc(C)c2N)cc1 77273756 JYNFAGCCILDDDN-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB Cc1nc(C(=O)O)c(CC(C)C)s1 95095466 KYZYQQYKTYBAOS-UHFFFAOYSA-N 199.275 2.348 0 40 AEAB C1CC[C@@H]2C[C@H]2C1 100054452 WPHGSKGZRAQSGP-RNFRBKRXSA-N 96.173 2.197 0 40 AEAB O=C1O[C@@H]2CC[C@]1(c1ccccc1)C2 100744653 VZSCGZPJICUTHS-ZYHUDNBSSA-N 188.226 2.034 0 40 AEAB CC12[C@H]3C4CC([C@H]31)[C@@H]1[C@@H]4C12C 101044946 CLCGEAPRYLDBFV-KXSDEERYSA-N 146.233 2.154 0 40 AEAB COc1ccccc1[Si](C)(C)C 170013860 CVOYGWJKGKWWBE-UHFFFAOYSA-N 180.323 2.240 0 40 AEAB Cc1ccc([C@H]2C[C@H]2CCO)cc1 217823931 QFEXYWKVZDHTOE-VXGBXAGGSA-N 176.259 2.481 0 40 AEAB CCCOCc1nn(C)cc1Cl 408715444 OPOLESLYRCITPY-UHFFFAOYSA-N 188.658 2.000 0 40 AEAB CCc1nc(S)nc2ccccc12 1554503311 ZECPOQMBIKHYAR-UHFFFAOYSA-N 190.271 2.481 0 40 AEAB CC[C@H](C)[C@@H](C)C(C)=O 1680227 YGXOERUAAWTDEV-NKWVEPMBSA-N 128.215 2.258 0 40 AEAB CCCC[C@H](O)C(C)C 1765469 QGVFLDUEHSIZIG-QMMMGPOBSA-N 130.231 2.194 0 40 AEAB CC[C@H](Oc1cccc(C)c1)C(=O)O 6048935 IGGVSFFAZIAGTA-JTQLQIEISA-N 194.230 2.237 0 40 AEAB in-vitro CCOCCCNCc1cccs1 8253215 ISFASQCAVWTJDT-UHFFFAOYSA-N 199.319 2.264 0 40 AEAB CNCc1cccc(OC(C)C)c1 34816146 PWGQQYZRNIQISE-UHFFFAOYSA-N 179.263 2.193 0 40 AEAB in-vitro Cc1ccc2c(c1)[C@@H](N)C[C@@H](C)O2 35749124 ISBLLJBPRZDVGY-SCZZXKLOSA-N 177.247 2.166 0 40 AEAB CNc1c(Cl)cccc1C(=O)O 39288150 WGNLQMMDIUZBHI-UHFFFAOYSA-N 185.610 2.080 0 40 AEAB in-vitro CCCCCOC[C@@H]1CCCNC1 42775953 KVVOVNZLQKYITG-LLVKDONJSA-N 185.311 2.193 0 40 AEAB C1=CC[C@@H]([C@@H]2NCCS2)CC1 50522896 MIIPAWFUHXASAT-RKDXNWHRSA-N 169.293 2.005 0 40 AEAB COC(=O)c1cc(C)c(C)cc1OC 57340040 FEKLTHCADUIRNW-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB CCOC(=O)c1cc2[nH]ccc2s1 59242535 GTLCVBJBTFWUDH-UHFFFAOYSA-N 195.243 2.406 0 40 AEAB in-vitro CC(C)Cc1ccc(C(=O)CO)cc1 71506102 AQQAEVOPOYZKEK-UHFFFAOYSA-N 192.258 2.060 0 40 AEAB CCOc1ccc(C2=NCCC2)cn1 72211760 PHWOUWUXKNPESR-UHFFFAOYSA-N 190.246 2.063 0 40 AEAB Cc1cc([C@@H](C)O)cnc1NC1CC1 72222766 VPUUPXRPZRWVEF-MRVPVSSYSA-N 192.262 2.018 0 40 AEAB OCCn1ccc2cc(Cl)ccc21 75233839 NBWIBVMFDWJUGL-UHFFFAOYSA-N 195.649 2.287 0 40 AEAB in-vitro COc1ccc2c(c1)OC(F)(F)O2 91252120 XFOFYWZCNLFJEF-UHFFFAOYSA-N 188.129 2.017 0 40 AEAB CC[C@H](N)c1ccc(O)c(Cl)c1 95682302 SNYWROGXHREEPB-QMMMGPOBSA-N 185.654 2.455 0 40 AEAB CCCOc1cc(F)ccc1CCO 95730394 AQULMBBKTFDLCM-UHFFFAOYSA-N 198.237 2.149 0 40 AEAB C[C@H]1CC=C(O)C12OCC(C)(C)CO2 100365787 BNIGKYVXJPFXJW-QMMMGPOBSA-N 198.262 2.237 0 40 AEAB CC(C)n1cccc1CCC(=O)O 223752088 QPXUCNHDTOECGA-UHFFFAOYSA-N 181.235 2.086 0 40 AEAB c1cc2c(cc1C1CC1)OCCO2 249670 BMPBWMBFLXFGTP-UHFFFAOYSA-N 176.215 2.335 0 40 AEAB Oc1cc(Cl)c(O)c(Cl)c1 896611 QQAHQUBHRBQWBL-UHFFFAOYSA-N 179.002 2.405 0 40 AEAB in-vitro CC(C)C[C@H](C)CC(=O)O 2578823 KTWWTCBUJPAASC-ZETCQYMHSA-N 144.214 2.143 0 40 AEAB in-vitro COC(=O)CCCCC(C)C 2584584 QIYDQYBDGDYJKD-UHFFFAOYSA-N 158.241 2.376 0 40 AEAB Cc1ccc(O)c2c1[C@@H](C)CC2=O 12504990 DRHXUYFRRQUTNN-ZETCQYMHSA-N 176.215 2.391 0 40 AEAB in-vitro CC(C)COc1ccccc1CO 20032875 MBTJNEYEAZAAQN-UHFFFAOYSA-N 180.247 2.214 0 40 AEAB COc1ccc(Cl)c2c1C(=O)CC2 34334360 JWNMIALISJFLDO-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB c1ccc(Nc2cccnc2)nc1 38875392 JDOUVZLLXQKXPQ-UHFFFAOYSA-N 171.203 2.220 0 40 AEAB COC(=O)N1CCc2cc(C)ccc21 38880715 PHUNBDOCXKISLH-UHFFFAOYSA-N 191.230 2.124 0 40 AEAB O=Cc1c[nH]c2ccc(Cl)nc12 44712848 SOPYIEOXMFLCJX-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro CC[C@H](O)c1c[nH]c(=S)c(C)c1 72222741 KDRATNAXMPJMPC-QMMMGPOBSA-N 183.276 2.496 0 40 AEAB C[C@@H]1C[C@H]1c1ccc(N)cc1 96515642 GQDWTBBLNGSBTN-GMSGAONNSA-N 147.221 2.392 0 40 AEAB CC12[C@H]3C4CC5[C@H]3C1(C)[C@H]5[C@@H]42 101044954 IHAIXKNFOMWFIC-KXSDEERYSA-N 146.233 2.154 0 40 AEAB Cc1cc(F)cc2c1OCCC2=O 104390914 RJKSJXUYIWVCTR-UHFFFAOYSA-N 180.178 2.099 0 40 AEAB OC[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 169795837 HSPRVWPULGKMRC-NZFPMDFQSA-N 166.264 2.051 0 40 AEAB Cc1cc(=S)cc(C)n1C 168122 QYOKVKFSOHMYHT-UHFFFAOYSA-N 153.250 2.371 0 40 AEAB O=Cc1cscc1Cl 334485 MXDGWCVDBWFTMC-UHFFFAOYSA-N 146.598 2.214 0 40 AEAB in-vitro C[C@H]1CO[C@H]([C@H]2CC=CCC2)O1 1319046 LOMXZABWGGLGKI-GUBZILKMSA-N 168.236 2.104 0 40 AEAB CCSCSCC 1575687 RJQVVQDWHKZIHU-UHFFFAOYSA-N 136.285 2.450 0 40 AEAB in-vitro CNCCCCC(C)(C)C 1682364 NURZVPRNXISZKS-UHFFFAOYSA-N 143.274 2.422 0 40 AEAB CC(=O)CSC(=S)OC(C)C 1743823 NVTCRVYJQDSMLK-UHFFFAOYSA-N 192.305 2.019 0 40 AEAB CCCC[C@@H](C)C(C)=O 2043672 UHRZLJZZZDOHEX-SSDOTTSWSA-N 128.215 2.402 0 40 AEAB in-vitro C[C@]1(C(=O)O)C[C@]12C[C@]2(C)C1CC1 2294907 IPEYBUVMPMYREQ-MXWKQRLJSA-N 180.247 2.287 0 40 AEAB CCO[C@@H](C)[C@H](O)C[C@H]1C=CCC1 5031470 QUQRWZAIMARMQA-GARJFASQSA-N 184.279 2.129 0 40 AEAB C/C=C/[C@@H](CCC)C(=O)O 5840786 WTMAHJABDOHPDJ-MZTFZBDOSA-N 142.198 2.063 0 40 AEAB endogenous,world c1ccc2c(c1)NC[C@H]1CCCN21 6751728 IZAIOGMVPVWOKY-SECBINFHSA-N 174.247 2.081 0 40 AEAB in-vitro CC(=O)OC/C=C\c1ccccc1 8616481 WJSDHUCWMSHDCR-YVMONPNESA-N 176.215 2.263 0 40 AEAB endogenous,in-man CC(=O)Oc1ccc(F)c(F)c1F 21986553 VSJNDQWKACYTLA-UHFFFAOYSA-N 190.120 2.029 0 40 AEAB C[C@@H](CN)c1c[nH]c2ccccc12 27558640 UNUICNBHOJTXMS-QMMMGPOBSA-N 174.247 2.230 0 40 AEAB CCCC(=O)[C@H](C(C)=O)C(C)C 31628296 DYWBIHSOZAASDY-JTQLQIEISA-N 170.252 2.217 0 40 AEAB CCc1cccc([C@@H](C)O)c1 34155964 YZQJOFFFRWMDSY-MRVPVSSYSA-N 150.221 2.302 0 40 AEAB CCO[C@H]1C[C@H](O)C12CCCCC2 71372484 XNSLECDIDNVTEC-UWVGGRQHSA-N 184.279 2.107 0 40 AEAB in-vitro Cc1sc(-c2cccnc2)nc1N 75404589 PSONEPPDZBYYHI-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB in-vitro CCCC1(C(=O)O)CC(C)C1 77260930 NNOYJCGKHPWERE-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB Cc1ccc(C2CCNCC2)c(C)n1 82883909 FLWYAMYUKPRFAD-UHFFFAOYSA-N 190.290 2.165 0 40 AEAB CC[C@@H]1CC[C@@H](C)N1C(=O)NC(C)C 95458666 ZZVOUNLBDXHITQ-NXEZZACHSA-N 198.310 2.367 0 40 AEAB Cc1occc1C(=O)CC(=O)C(C)C 108308401 ZQRVBJFZCTUQMJ-UHFFFAOYSA-N 194.230 2.386 0 40 AEAB CC(F)(F)CNc1cccc(O)c1 1083811801 QFBCDNRHVWCIGB-UHFFFAOYSA-N 187.189 2.459 0 40 AEAB COC(=O)[C@H](n1cccc1)C(C)(C)C 1393007 MZNZQYIWCYSXPB-VIFPVBQESA-N 195.262 2.248 0 40 AEAB CCCC(=O)CC(=O)CCC 1529434 ZDYWPVCQPUPOJV-UHFFFAOYSA-N 156.225 2.115 0 40 AEAB in-vitro C1C[C@@H]2CCC[N+]3=C2[C@H](C1)CCC3 1728207 JVMCAWNSZWZCAU-GHMZBOCLSA-N 178.299 2.444 0 40 AEAB CC[C@@H](C)CCC(=O)[C@H](C)C(=O)O 1868402 YCBGDUYSSZBBNC-SFYZADRCSA-N 186.251 2.103 0 40 AEAB C[C@@H]1CC[C@](C)(CO)C1(C)C 3846134 VEWDCYUJDMVTFQ-PSASIEDQSA-N 156.269 2.441 0 40 AEAB NCc1csc(C2CCCC2)n1 40999538 BJHZSUSVMLKZHQ-UHFFFAOYSA-N 182.292 2.259 0 40 AEAB Cc1c(F)cccc1CCCO 44383033 JNYKTPZTRMAVAO-UHFFFAOYSA-N 168.211 2.059 0 40 AEAB Cc1cc(NC(C)C)nc(Cl)n1 52814223 XRQXQUNEQBMZFM-UHFFFAOYSA-N 185.658 2.259 0 40 AEAB CCCn1c(C(C)=O)cc(C=O)c1C 78404365 LXRCZKNWEDIZPY-UHFFFAOYSA-N 193.246 2.222 0 40 AEAB Cc1cc(F)ncc1C1CC1 90413845 RZJOBLKFAZBYJP-UHFFFAOYSA-N 151.184 2.407 0 40 AEAB in-vitro Fc1ncccc1C1CCOCC1 91297419 OYOBOKVHFNIIDI-UHFFFAOYSA-N 181.210 2.115 0 40 AEAB Clc1cnc(OCC2CCC2)nc1 585651674 PCAWVEJFAFAANO-UHFFFAOYSA-N 198.653 2.309 0 40 AEAB CCN(CC)CC(C)(C)C 1637893 TYMAWXRCUDNHPS-UHFFFAOYSA-N 143.274 2.374 0 40 AEAB CCC[C@H]([C@H]1CCCCC1=O)N1CC1 1674407 QGUYMNQIYFSOGT-GHMZBOCLSA-N 195.306 2.230 0 40 AEAB C1=Cc2ccccc2OCC1 1736214 HXXJUMQRVNQWSF-UHFFFAOYSA-N 146.189 2.482 0 40 AEAB in-vitro CN(C)CCCc1ccccc1 2003734 NMXXDRKTOJAAQS-UHFFFAOYSA-N 163.264 2.181 0 40 AEAB CCCCN(CCCC)[C@@H](C)CO 2042962 OBMOTNPABSFLBC-NSHDSACASA-N 187.327 2.269 0 40 AEAB Clc1cccc(CC2OCCO2)c1 2529051 VDLFACKUDVCUQD-UHFFFAOYSA-N 198.649 2.255 0 40 AEAB C[C@@H]1CN[C@@H](c2cccc(F)c2)C1 3704347 RIMKUHAYBHYAHQ-GZMMTYOYSA-N 179.238 2.496 0 40 AEAB in-vitro Cc1ccc(CNc2cnccn2)cc1 4105138 GPCMLUGQJZJJDJ-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CC[C@@H](C)C(=O)Nc1cccnc1 5569050 NRNOTFVMXALQDE-MRVPVSSYSA-N 178.235 2.066 0 40 AEAB N[C@H](c1ccc(F)cc1)[C@H]1CCCO1 19421875 JMAZFLXMFDYVDN-GHMZBOCLSA-N 195.237 2.005 0 40 AEAB in-vitro C[C@H](O)CCCOCc1ccccc1 36404744 MQAOYJYQYFYYIE-NSHDSACASA-N 194.274 2.364 0 40 AEAB in-vitro CNC1CC(c2ccccc2)C1 37506650 NGQQSJCHKKZSJQ-UHFFFAOYSA-N 161.248 2.152 0 40 AEAB in-vitro Cc1ccc(F)cc1CCC(=O)O 38529780 YXEHAOQFWXEWDY-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB COCC(=O)c1cccc(SC)c1 43504932 JSYTXYYWQPBKOQ-UHFFFAOYSA-N 196.271 2.238 0 40 AEAB CCOc1c(F)c(F)nc(F)c1F 45814853 ATKZNDNMTNPRQV-UHFFFAOYSA-N 195.115 2.037 0 40 AEAB CCc1ccc([C@H](C)NC(C)=O)cc1 70218392 ABHVCRXGSLSEFV-VIFPVBQESA-N 191.274 2.446 0 40 AEAB CC[C@@H](COC)NCc1ccccc1 70623635 VPAFNAYCPSWYKZ-LBPRGKRZSA-N 193.290 2.201 0 40 AEAB Nc1ccc2oc(=S)[nH]c2c1 83119784 FGCBXPQTMIARGH-UHFFFAOYSA-N 166.205 2.073 0 40 AEAB Cc1ccc(C(=O)O)c2ncccc12 95929576 BETDZROERVRCRG-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)N 101646966 VJWUPQYVKKINMS-OYNCUSHFSA-N 153.269 2.160 0 40 AEAB in-vitro CC[C@@H]1C(=O)Nc2c(C)cccc21 104352743 CPUPPBRFLFMXGE-QMMMGPOBSA-N 175.231 2.441 0 40 AEAB c1noc2c1[C@H]1CC[C@@H](C2)C1 575424863 PPDDSYBERHMSGD-RQJHMYQMSA-N 149.193 2.114 0 40 AEAB O=C(O)C=Cc1ccc(Cl)cc1 1857775671 GXLIFJYFGMHYDY-UHFFFAOYSA-N 182.606 2.438 0 40 AEAB CC[C@@H]1CCCCC[C@H]1NC(C)=O 28289 UZWCSJWJWIXHTN-GHMZBOCLSA-N 183.295 2.481 0 40 AEAB CCCCCOC(=O)N1CCCC1 1575349 CIPZKHAYORFDPQ-UHFFFAOYSA-N 185.267 2.409 0 40 AEAB Fc1ccc2c(c1)OC(F)(F)O2 2560205 SNHQSYSJSWODIQ-UHFFFAOYSA-N 176.093 2.147 0 40 AEAB CC(=O)O/C=C\c1ccccc1 4945962 FMFHUEMLVAIBFI-FPLPWBNLSA-N 162.188 2.220 0 40 AEAB O=C(O)/C=C\c1ccc(Cl)cc1 5010004 GXLIFJYFGMHYDY-UTCJRWHESA-N 182.606 2.438 0 40 AEAB c1c2c(nc3c1CCC3)CCC2 5161653 WFEKFUDZCWEZQO-UHFFFAOYSA-N 159.232 2.059 0 40 AEAB in-vitro C=CC(=O)Nc1cc(C)ccc1C 5698238 AVUFTJQREYWRDR-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB CCCC(=O)Nc1cc(N)ccc1F 19386476 XJDDQFHKPOHZBN-UHFFFAOYSA-N 196.225 2.147 0 40 AEAB C[C@]1(c2ccc(F)cc2)CCNC1 51955196 GNOLHIJVUVQXQV-NSHDSACASA-N 179.238 2.077 0 40 AEAB COc1c(C)ccc(C)c1C(=O)O 57339701 AJAQFWAFJRJXCW-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB NC1CCC2(CCCC2)CC1 71256317 QPIGFMXNPDOLDK-UHFFFAOYSA-N 153.269 2.448 0 40 AEAB Cc1cc(Cl)ncc1[C@H](C)N 72225890 PZZSNEDELNLCOL-LURJTMIESA-N 170.643 2.063 0 40 AEAB O=Cc1cccc(COCC2CC2)c1 95738692 LNMGNWBHPDIJOV-UHFFFAOYSA-N 190.242 2.426 0 40 AEAB Fc1cscc1F 96336193 UGIBDPMYKKYHTB-UHFFFAOYSA-N 120.123 2.026 0 40 AEAB COC1=N[C@H]2C=CC=C[C@@H]1C(C)=C2 104278376 BCBLVHGAUUJDKB-VHSXEESVSA-N 175.231 2.102 0 40 AEAB Cc1ncsc1[C@@H](O)C(F)(F)F 118862906 JVXJMZZYDSVHNK-RXMQYKEDSA-N 197.181 2.047 0 40 AEAB CC1(I)CCC1 205266620 POZMPJADXYMIOP-UHFFFAOYSA-N 196.031 2.364 0 40 AEAB Fc1ccc(O[C@H]2CCSC2)nc1 585653770 KOLZBQBEUXUJRU-QMMMGPOBSA-N 199.250 2.105 0 40 AEAB Clc1ncc2c(Cl)cnc-2[nH]1 585672422 ATSOKBZCBWDGMP-UHFFFAOYSA-N 188.017 2.216 0 40 AEAB S=c1[nH]ccn1Cc1ccco1 24727 NRZMYAMJWLAEEH-UHFFFAOYSA-N 180.232 2.187 0 40 AEAB C[C@H]1CC(=O)[C@@H](CN(C)C)C(C)(C)C1 1717557 UHGNQEIPKRVXHF-VHSXEESVSA-N 197.322 2.189 0 40 AEAB CC[C@@](C)(CN)c1ccccc1 2043369 AIJJJDSZSFVICV-NSHDSACASA-N 163.264 2.313 0 40 AEAB Cc1ccc(NC(=O)NC2CC2)cc1 12891729 XCEAEVQSRRXCPY-UHFFFAOYSA-N 190.246 2.279 0 40 AEAB CCCNC(=O)c1ccc(C)s1 12906910 ZTWCSJBRMZLRAE-UHFFFAOYSA-N 183.276 2.196 0 40 AEAB Cc1ccc(NCCO)cc1Cl 20039210 ZSOONKHELAFLNS-UHFFFAOYSA-N 185.654 2.053 0 40 AEAB CC[C@H](C)NC(=O)N1CCC[C@H](C)C1 20573107 XQFKWJQUJNXCHG-UWVGGRQHSA-N 198.310 2.226 0 40 AEAB CCCCc1cc(O)cc(O)c1 34354308 JOZMGUQZTOWLAS-UHFFFAOYSA-N 166.220 2.440 0 40 AEAB in-vitro CCOC(=O)c1ccc(OC)c(C)c1 34571127 QGOFKKQGGVSOLX-UHFFFAOYSA-N 194.230 2.180 0 40 AEAB CCCC(=O)[C@@H]1C[C@H](C)CCC1=O 43651502 KMCFTGKYBSWHAK-BDAKNGLRSA-N 182.263 2.361 0 40 AEAB Nc1oncc1-c1ccccc1F 49671934 DTKRBINQDFJFMP-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB in-vitro CCOc1ccc([C@@H](N)CC)c(C)n1 72224179 FQJPHNSNQSNKOA-JTQLQIEISA-N 194.278 2.199 0 40 AEAB COc1cc(S)cc(F)c1F 95728986 ZPJBEWBLDWNPTJ-UHFFFAOYSA-N 176.187 2.262 0 40 AEAB Cc1cnc2sc(N)cc2c1 95803759 YVHNYOOLEAUYIH-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB O=c1[nH]c2ccc(F)cc2cc1Cl 96517578 HOACBQXCADSYJH-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB F[C@@H]1CNCC[C@H]1c1ccccc1 107275004 RTERFKJZGYQKJT-WDEREUQCSA-N 179.238 2.102 0 40 AEAB Cc1cnc(C2CC(C)C2)o1 242687961 VBCWNMBRYHDZSA-UHFFFAOYSA-N 151.209 2.497 0 40 AEAB CSc1nc(-c2ccccc2)n[nH]1 1023614 HKFUGORCXQUEIS-UHFFFAOYSA-N 191.259 2.194 0 40 AEAB in-vitro Cn1cnc(=S)c2ccccc21 1609752 ZSCRNISFVVBALE-UHFFFAOYSA-N 176.244 2.303 0 40 AEAB CC(C)(C)CCCCO 1627036 QYFVEEMPFRRFNN-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB Cc1ccc(/C=C2/CCOC2=O)cc1 1706234 DZQULPJCBCHNSJ-FLIBITNWSA-N 188.226 2.325 0 40 AEAB COc1ccc2c(c1)C=CCO2 2017332 LMCDFCKWRNBXBB-UHFFFAOYSA-N 162.188 2.101 0 40 AEAB Cc1cccc(C)c1O[P@@](C)(N)=O 3177076 OACAYLFZBCIGMO-ZDUSSCGKSA-N 199.190 2.464 0 40 AEAB CC1=NN(c2ccccc2C)C(=O)C1 4933476 GENSTRUCMIZOCD-UHFFFAOYSA-N 188.230 2.108 0 40 AEAB in-vitro CC1(C)CC(=O)c2c(O)cccc2O1 5705802 POORELMNAOVPQN-UHFFFAOYSA-N 192.214 2.136 0 40 AEAB in-vitro C1CCC(CNC[C@@H]2CCCO2)CC1 5830086 FVMLUSPSOHJPPW-LBPRGKRZSA-N 197.322 2.335 0 40 AEAB in-vitro Cc1cccc2cc3c(N)n[nH]c3nc12 6493826 PCLGAUSAWJASGN-UHFFFAOYSA-N 198.229 2.002 0 40 AEAB CCC[C@@H](C)OC(=S)S 20232609 DVWXXYGATQGYOX-RXMQYKEDSA-N 164.295 2.406 0 40 AEAB CC(C)c1cccc(NCCO)c1 20475597 FTGRATHBDQVFIQ-UHFFFAOYSA-N 179.263 2.214 0 40 AEAB CC(C)C[C@@H](C)C[C@H](C)O 32153790 YYUGBYFBCFRGNZ-BDAKNGLRSA-N 144.258 2.440 0 40 AEAB in-vitro Oc1cccc(O)c1C(F)(F)F 34768528 ZVJCWLKZQKAPAM-UHFFFAOYSA-N 178.109 2.117 0 40 AEAB Cc1nccc2cc(O)ccc12 34770549 FZEAFQGXLLXUFJ-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CCCNCc1cccc(F)c1F 35054714 XTRXIRPFJHTVLT-UHFFFAOYSA-N 185.217 2.464 0 40 AEAB Cc1cc(C)cc(OC[C@@H](C)O)c1 44211345 FFFHHRCBLIIREV-SNVBAGLBSA-N 180.247 2.063 0 40 AEAB O=C(c1cccs1)C1CCOCC1 61671178 DEKWAKUAQWITPD-UHFFFAOYSA-N 196.271 2.357 0 40 AEAB N[C@H]1CCc2c1ccc(F)c2Cl 95785949 JMQKJGZNLLFZRK-QMMMGPOBSA-N 185.629 2.425 0 40 AEAB C[C@H]1CC[C@@H]1COc1ccc(N)cn1 96526311 ATVGBQCBXDOQDB-DTWKUNHWSA-N 192.262 2.089 0 40 AEAB Cc1cc(F)c(F)c(C=O)c1 225065480 YKCDCWFIZMUFGV-UHFFFAOYSA-N 156.131 2.086 0 40 AEAB Nc1cc(F)cc(OC(F)F)c1 238684330 WFLKFQDDAKBSEQ-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB in-vitro C[C@@H]1[C@@H](c2ccccc2)[N@@]1C 2032913536 MKCZABZZOZOQTK-MIMYLULJSA-N 147.221 2.062 0 40 AEAB O=c1cccc(-c2cccs2)o1 517241 VFYDKIUQLRFDGO-UHFFFAOYSA-N 178.212 2.368 0 40 AEAB biogenic CC1C=CC=CC=C1 1723718 OQWAEQHNVGGBHL-UHFFFAOYSA-N 106.168 2.305 0 40 AEAB CCNCc1cccc(C)c1 2563413 AHSNAOOBNGLDJW-UHFFFAOYSA-N 149.237 2.105 0 40 AEAB in-vitro Cc1ccc(C)n1C[C@H]1CCCO1 3259695 YPRWVXHWYZFLDR-LLVKDONJSA-N 179.263 2.284 0 40 AEAB Cc1cccc(-n2cccc2)c1CN 4054816 FPWKUNWXKUOZBP-UHFFFAOYSA-N 186.258 2.244 0 40 AEAB c1cc2oc3ccncc3c2cn1 5338777 QKILVOXXRGHLGQ-UHFFFAOYSA-N 170.171 2.376 0 40 AEAB CC(C)N1CCNc2ccccc21 8699826 FBILOAXCUOKURP-UHFFFAOYSA-N 176.263 2.327 0 40 AEAB in-vitro Cc1csc([C@H](N)CC(C)C)n1 11631839 TWPQNUCUVNAICC-MRVPVSSYSA-N 184.308 2.497 0 40 AEAB COc1ccc2c(c1)C[C@@H](C)CN2 11633186 BQRYQBZCGKQKQA-MRVPVSSYSA-N 177.247 2.299 0 40 AEAB COc1ccc2[nH]cc(C)c2c1 14490359 YSOFHURJVUIKMU-UHFFFAOYSA-N 161.204 2.485 0 40 AEAB CCN(CC)CCNC1CCCCC1 19365595 PRRMLKSVHIYPDE-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB NC[C@@H]1CCCCc2ccccc21 37245715 IGLSDLDKYJAVQW-NSHDSACASA-N 175.275 2.455 0 40 AEAB Cc1cnc2cc(F)ccc2n1 39629630 KUTQJOJPWUAMAP-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB Cc1cc(C(F)(F)F)ncc1O 49581959 PDNYSGOFXWBQKB-UHFFFAOYSA-N 177.125 2.114 0 40 AEAB Cc1ccnc(C2=NCCCC2)c1 72221393 VDELRLOUERVJMP-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB CSc1ccc([C@@H](C)O)c(C)n1 72224071 YRGGUNWGNJHCKD-SSDOTTSWSA-N 183.276 2.165 0 40 AEAB NCC[C@H]1CCCN1C1CCCCC1 72365933 OQCSSDXPXGNXOT-GFCCVEGCSA-N 196.338 2.132 0 40 AEAB CC[C@@H](N)c1cc(OC)cc(OC)c1 74244374 YWGGHZCOYWJAAO-LLVKDONJSA-N 195.262 2.114 0 40 AEAB CC(C)C[C@@H]1CC[C@@H](N)C1 77260337 VVUYXYQEODWUGF-DTWKUNHWSA-N 141.258 2.160 0 40 AEAB CSc1ccc2c(c1)[C@@H](N)CCO2 95638863 OXMCIJLVHODKSN-VIFPVBQESA-N 195.287 2.191 0 40 AEAB C[C@@]12CC(=O)O[C@]1(C)[C@@H]1CC[C@@H]2C1 100489627 ZVZZMBPWOUJSTD-DEKFOEGESA-N 180.247 2.128 0 40 AEAB CCCC[C@H]1C[C@H](O)CN1CCC 217879676 IMTTVGTVEJDJJQ-QWRGUYRKSA-N 185.311 2.022 0 40 AEAB C[C@H](O)c1cnc2c(c1)CCCC2 238452828 ROWUUQQYDWPCJG-QMMMGPOBSA-N 177.247 2.014 0 40 AEAB CC(C)CNC(=O)c1ccccc1F 29728 MJQFYCQZAQWCAS-UHFFFAOYSA-N 195.237 2.212 0 40 AEAB Cn1c(O)nc2cccc3cccc1c32 111725 SMWDBXBOXHLGSR-UHFFFAOYSA-N 198.225 2.432 0 40 AEAB CC(C)=C[C@@H]1[C@@H](C(=O)N(C)C)C1(C)C 478227 UFASWCQBRHQPBJ-ZJUUUORDSA-N 195.306 2.313 0 40 AEAB CC(=O)NC12CCCC(CCC1)C2 1515195 MPXYPIYPFNSCEA-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C 1672056 MNYARIILPGRTQL-WPRPVWTQSA-N 191.230 2.198 0 40 AEAB biogenic,in-vitro CC1=CSC2=NCCCCN12 5573807 GNZKNHZRVAGGHQ-UHFFFAOYSA-N 168.265 2.046 0 40 AEAB COC1CC(C)(C)N(O)C(C)(C)C1 12360017 KRNWYBIEWUXCOB-UHFFFAOYSA-N 187.283 2.044 0 40 AEAB CC(C)[C@@H](O)Cc1ccc(F)cc1 32007596 NNBGDPFCOXYGCK-NSHDSACASA-N 182.238 2.385 0 40 AEAB in-vitro COc1ccc(-c2ncc[nH]2)cc1 37974132 ZEVQPQCOLBCVSA-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB CSc1ccc2c(c1)OCO2 39392581 BUKOTIQMZLCUGO-UHFFFAOYSA-N 168.217 2.137 0 40 AEAB c1ccc(OCC[C@H]2CCNC2)cc1 42784166 OAFWNGXFWQBXQK-LLVKDONJSA-N 191.274 2.065 0 40 AEAB CCCCN[C@@H](C)c1cc[nH]c1 78406033 JUVJEFFWRFJMAJ-VIFPVBQESA-N 166.268 2.465 0 40 AEAB NCC1C[C@H]2CCCC[C@@H]2C1 82407210 NILWKHSRRBPDAN-NXEZZACHSA-N 153.269 2.162 0 40 AEAB OCCCSCc1ccsc1 85163940 RRZOXKDAHVTXSS-UHFFFAOYSA-N 188.317 2.364 0 40 AEAB COC(=O)c1c[nH]c2cccc(F)c12 88189316 JADKJZGVQAWWPT-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro CC1CC(c2nc(CN)cs2)C1 95093882 NWUJUTOZHBWMEY-UHFFFAOYSA-N 182.292 2.115 0 40 AEAB FC(F)Cc1ccccc1 1726691 SVQHPJKYUJYLJD-UHFFFAOYSA-N 142.148 2.494 0 40 AEAB CC[C@@H](C)COC(=O)C(C)C 2046080 DUAXUBMIVRZGCO-MRVPVSSYSA-N 158.241 2.232 0 40 AEAB CCO[C@H]1CCCCCC[C@@H]1N 19258814 MSLJTLCLIZJEOU-UWVGGRQHSA-N 171.284 2.073 0 40 AEAB COc1ccc(C)cc1[C@@H](C)C(=O)O 19726367 WGFKUQSJXUEQSQ-MRVPVSSYSA-N 194.230 2.192 0 40 AEAB Cc1ccc(C(=O)c2ncccn2)cc1 37464356 BMMSUKSZEQIVAV-UHFFFAOYSA-N 198.225 2.016 0 40 AEAB CC(C)c1cccnc1C=O 39061801 IDULKRZSZVQVJN-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB CCC[C@H](O)Cc1ccc(OC)cc1 42390220 OEUXAZRVDHRZSV-NSHDSACASA-N 194.274 2.399 0 40 AEAB N=C(Cc1ccccc1)N1CCCC1 59924887 BBXZHXLKUNPEMI-UHFFFAOYSA-N 188.274 2.302 0 40 AEAB FC(F)(F)CCNC1CCC1 63099779 QTAVJKPJXLJVDQ-UHFFFAOYSA-N 167.174 2.081 0 40 AEAB in-vitro Cc1cc([C@@H]2CCCN2)cnc1S 72218242 VZNGTHGZUNFUAG-VIFPVBQESA-N 194.303 2.103 0 40 AEAB C1=Cc2ccccc2C=CN1 101792339 YGLDQFWPUCURIP-UHFFFAOYSA-N 143.189 2.231 0 40 AEAB CC1(CO)CCC(F)(F)CC1 112956090 ULAWITMNOYYRRG-UHFFFAOYSA-N 164.195 2.194 0 40 AEAB CCc1cc(C(F)(F)F)ncc1N 199562240 MQPZSCRRIQLAIT-UHFFFAOYSA-N 190.168 2.245 0 40 AEAB CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@H]21 4105277 BJLRAKFWOUAROE-ZIQFBCGOSA-N 192.258 2.150 0 40 AEAB CC(C)(C)Sc1nsc(N)n1 9142757 JHPIQRDBHQZJIA-UHFFFAOYSA-N 189.309 2.011 0 40 AEAB CNc1ccc2c(c1)OC(F)(F)O2 20048172 ZMTHAVDWXFWPQI-UHFFFAOYSA-N 187.145 2.050 0 40 AEAB Cc1nccc2c(N)cccc12 34060537 KBDMNBWTHOKXQA-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB OCCCc1nc2ccccc2s1 36379480 KMLSXNKQAWAPBC-UHFFFAOYSA-N 193.271 2.221 0 40 AEAB CC[C@H](C)NCCc1ccncc1 37486081 CQTBCSBJTJZXSA-JTQLQIEISA-N 178.279 2.012 0 40 AEAB O[C@@H]1CCCC[C@H]1NC1CCCCC1 37490596 TYGHMBIHLZRATP-VXGBXAGGSA-N 197.322 2.212 0 40 AEAB CCc1cscc1C(=O)O 39066581 FBHHSDUHWIDOJK-UHFFFAOYSA-N 156.206 2.009 0 40 AEAB FC(F)=C(F)C(F)F 59041674 NDMMKOCNFSTXRU-UHFFFAOYSA-N 132.031 2.329 0 40 AEAB Cc1ccc(COCC(C)(C)N)cc1 70837287 USLMLKKLWXVXKH-UHFFFAOYSA-N 193.290 2.249 0 40 AEAB NC1(c2cccc(F)c2F)CCC1 75934033 BKMPZLYVLHWZSB-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB C(CNC[C@H]1CCCO1)CC1CCC1 96528633 RSLVPDRSYVKMMJ-GFCCVEGCSA-N 197.322 2.335 0 40 AEAB CC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 101640366 HQFXOWPCBCGBCD-LPEHRKFASA-N 152.237 2.402 0 40 AEAB in-vitro Cc1c(CO)ccc(Cl)c1F 214089455 IGYRWYCQOQDCGJ-UHFFFAOYSA-N 174.602 2.280 0 40 AEAB CCCO[C@@H]1CN[C@H](CC(C)C)C1 217852705 OAIGCCXYCSJLSO-MNOVXSKESA-N 185.311 2.190 0 40 AEAB CC[C@@H](C)OCC(C)(F)F 1083807968 LMXYXQBFWIHGPS-ZCFIWIBFSA-N 152.184 2.457 0 40 AEAB CC(=O)OCC=Cc1ccccc1 1857626873 WJSDHUCWMSHDCR-UHFFFAOYSA-N 176.215 2.263 0 40 AEAB C[n+]1cccc(C2=CCCC2)c1 1566066 PPSHNZJJMFHOMC-UHFFFAOYSA-N 160.240 2.078 0 40 AEAB COc1ccc(CN)c(C(C)(C)C)c1 5379855 AZBNYCHCBOHQFA-UHFFFAOYSA-N 193.290 2.451 0 40 AEAB CC(C)=C1SC(=O)NC1=S 6856597 HVAMFXMSRAZSAP-UHFFFAOYSA-N 173.262 2.064 0 40 AEAB CC(C)CNCc1cccc(O)c1 19883245 WKVPWIITWGBWBY-UHFFFAOYSA-N 179.263 2.138 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@H]2N)cc1C 37381697 KNIOVMIFMGBHCG-GHMZBOCLSA-N 161.248 2.118 0 40 AEAB C=Cc1ccnc(C)c1 38301377 FFOLJFOMOFZLPG-UHFFFAOYSA-N 119.167 2.033 0 40 AEAB O[C@H](c1ccoc1)c1cccs1 40247673 PLXRVDLFKJSQPX-SECBINFHSA-N 180.228 2.423 0 40 AEAB C[C@H](N)c1ccc(F)c(F)c1F 61838346 OFWOWFVJVVUHSM-BYPYZUCNSA-N 175.153 2.124 0 40 AEAB CC(C)(C)C(=O)CNc1ccncc1 62720608 ZCXHTPMAMIYULD-UHFFFAOYSA-N 192.262 2.109 0 40 AEAB COc1ccc2occ(C=O)c2c1 82398925 CQHIEQIPGGRHID-UHFFFAOYSA-N 176.171 2.254 0 40 AEAB O=C(O)c1cc(F)cc2cnccc12 82769941 XXQJUFGUCZDYHZ-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC[C@H](O)Cc1cccc(N(C)C)c1 96543500 YMQJWWFKXXKDGZ-LBPRGKRZSA-N 193.290 2.066 0 40 AEAB CC1(C)[C@H]2CC[C@H](CCO)[C@H]1C2 144474419 RCRVMCSPZAMFKV-KXUCPTDWSA-N 168.280 2.441 0 40 AEAB c1ccc(-c2ccc3ncnn3c2)cc1 149995714 VDWUOBKMUXJXDH-UHFFFAOYSA-N 195.225 2.396 0 40 AEAB NCc1ccc2cccc3c2c1CC3 225752316 ZGPNNOWHXIXFOT-UHFFFAOYSA-N 183.254 2.397 0 40 AEAB CC[C@H](O)c1cnc2c(c1)CCCC2 242547659 KQJAGCNPYRRHNT-LBPRGKRZSA-N 191.274 2.404 0 40 AEAB C=C1C=N[C-](F)C(Br)=C1 725325413 YTWMNMIRBAXQDI-UHFFFAOYSA-N 189.007 2.365 0 40 AEAB CN1CCc2c([nH]c3ccccc23)C1 1649427 JOFKCNJIUXPJAC-UHFFFAOYSA-N 186.258 2.156 0 40 AEAB endogenous,in-man CC(=O)Nc1cccc(Cl)c1F 1732264 CBJRXPIMTXGGAT-UHFFFAOYSA-N 187.601 2.438 0 40 AEAB Cc1ccc(CCCCN)cc1 11596929 QFTRAKDGILOCCY-UHFFFAOYSA-N 163.264 2.276 0 40 AEAB in-vitro C/C=C\C=C/C(=O)NCCCC 17284002 DOTGTWWLQRKSJA-OVRZELKPSA-N 167.252 2.035 0 40 AEAB Cc1ccsc1[C@@H]1C[C@H]1C(=O)O 37380770 INEMTYIXBMMJIJ-RNFRBKRXSA-N 182.244 2.245 0 40 AEAB Clc1ccc2occc2n1 39074203 LBJDELVHPFXIRO-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB C[C@H](C(=O)O)c1cc(F)cc(F)c1 41203388 MLZLGSOLBOLYJW-YFKPBYRVSA-N 186.157 2.153 0 40 AEAB O[C@]1(C(F)(F)F)C=CCCC1 43463933 DFFKUOBCTWPVOA-ZCFIWIBFSA-N 166.142 2.020 0 40 AEAB N[C@@H](Cc1cccs1)C(F)(F)F 66354600 HIWYMPVJZHMGOU-LURJTMIESA-N 195.209 2.180 0 40 AEAB COc1cc2c(cc1OC)[C@@H](C)CN2 71486321 MWHZVLHKXUIMAI-ZETCQYMHSA-N 193.246 2.233 0 40 AEAB CO[C@H](C[C@H]1CCCCN1)C(C)C 96530049 JQYHDANLOFZVLJ-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB O=C(O)/C(S)=C/c1ccc(F)cc1 100902433 IBSBBUUSPOCCFV-YVMONPNESA-N 198.218 2.181 0 40 AEAB Cc1c(C(=O)O)ccc2c1CCC2 108265903 CCADQAJJLQJJFD-UHFFFAOYSA-N 176.215 2.182 0 40 AEAB CCCCCC[C@@H](O)CCC(=O)O 2018034 QQAVZEYXLCYOKO-SECBINFHSA-N 188.267 2.183 0 40 AEAB in-vitro C[C@@H]1CC[C@H](CCO)C1(C)C 6030955 RKGJMEVXZSTOHA-RKDXNWHRSA-N 156.269 2.441 0 40 AEAB Cn1ccc2cc(F)ccc21 8417835 RDZSNJCMRDNQNB-UHFFFAOYSA-N 149.168 2.317 0 40 AEAB in-vitro CC1(C)C[C@]1(CO)c1cccs1 19089318 RVTAADFYFHVQGI-JTQLQIEISA-N 182.288 2.408 0 40 AEAB in-vitro C[C@H](CN)c1cccc(Cl)c1 19675360 CUOBYVASRNWRRD-SSDOTTSWSA-N 169.655 2.402 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1ccccc1 20594632 VDXNKYRHOGJFPI-FBIMIBRVSA-N 161.248 2.137 0 40 AEAB S=c1cccc(S)[nH]1 32600154 QVEUMXILHQDFLT-UHFFFAOYSA-N 143.236 2.033 0 40 AEAB O[C@H]1CCC[C@@H]1Nc1cccc(F)c1 37689871 LUBDYIFNLGNYFQ-QWRGUYRKSA-N 195.237 2.151 0 40 AEAB CSCC(=O)c1ccc(F)cc1 38063995 IGJXOTHWXOXPNI-UHFFFAOYSA-N 184.235 2.371 0 40 AEAB CSCc1cccc(C(N)=S)c1 57218813 WVEDNHSBKKEJGL-UHFFFAOYSA-N 197.328 2.184 0 40 AEAB CC(C)c1nc(CCCN)cs1 83276157 OCFPRAVIVUYGDZ-UHFFFAOYSA-N 184.308 2.158 0 40 AEAB COCc1ccc(CC(C)(C)O)cc1 95740132 HTRHVLSEENSTBF-UHFFFAOYSA-N 194.274 2.146 0 40 AEAB c1ccc2c(c1)[C@@H]1C[C@H]3N=N[C@H]1[C@H]23 100350133 JKPDPNOIHBPTCM-LNFKQOIKSA-N 170.215 2.474 0 40 AEAB CN(c1nncs1)C1CCCCC1 146830019 FKHRPYNNIRKQEC-UHFFFAOYSA-N 197.307 2.307 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1ccccc1 242614905 PLLJUHLZXFKICU-GDPRMGEGSA-N 162.232 2.171 0 40 AEAB N[C@H]1[C@H]2CC[C@@H]1Cc1ccccc1C2 306197917 YCLLIDPFIZIHBB-CLLJXQQHSA-N 187.286 2.139 0 40 AEAB CC(C)(O)c1ccc(N)cc1Cl 585672824 GKVRNPYSARDSSU-UHFFFAOYSA-N 185.654 2.150 0 40 AEAB CC(=O)Cc1nc2ccccc2s1 1559511 QFILRFCCYHXDNW-UHFFFAOYSA-N 191.255 2.428 0 40 AEAB in-vitro CCCc1c(O)cccc1O 1615703 XDCMHOFEBFTMNL-UHFFFAOYSA-N 152.193 2.050 0 40 AEAB in-vitro CC[N+]1=N[C@H]2CCC[C@H](C2)C1 1727849 YHIHIKUCURZGCF-BDAKNGLRSA-N 153.249 2.043 0 40 AEAB Cc1ccc2nc(C)oc2c1 2566824 VIJYHDMLYXAHEV-UHFFFAOYSA-N 147.177 2.445 0 40 AEAB CCCNc1ccccc1N 3888829 WHVUPKSFLNXRHY-UHFFFAOYSA-N 150.225 2.091 0 40 AEAB in-vitro CC(C)(C)Oc1ccccc1CCN 33424868 YMAZREHWLSEESP-UHFFFAOYSA-N 193.290 2.365 0 40 AEAB O=Cc1cc2cc(F)ccc2o1 39136516 HAZDVFKNOIHCBQ-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB Fc1ccccc1C[C@H]1CCCNC1 41206273 WYGWVPIQMBAOSW-SNVBAGLBSA-N 193.265 2.368 0 40 AEAB O=C1CCCc2c(F)cccc2N1 66354231 OISQPDAXCFWYTC-UHFFFAOYSA-N 179.194 2.101 0 40 AEAB COc1ccc2c(c1)N[C@@H](C)CC2 71479827 LPULBFXLOWGNEC-QMMMGPOBSA-N 177.247 2.442 0 40 AEAB CCN1CCC[C@@H]1c1ccccn1 72210968 RZHVSIIDDCZIBQ-LLVKDONJSA-N 176.263 2.238 0 40 AEAB Fc1cccc2c3c([nH]c12)CCOC3 83728743 AMIMEGMYBBNAIE-UHFFFAOYSA-N 191.205 2.380 0 40 AEAB CNCc1ccc2nc(C)ccc2c1 88101534 RWMGZKMELVGIIB-UHFFFAOYSA-N 186.258 2.263 0 40 AEAB CCn1c(CN)ccc1CC(C)C 226020263 LOCSUBVZSZEEAY-UHFFFAOYSA-N 180.295 2.165 0 40 AEAB c1cnc(NC23CCC(CC2)C3)nc1 306705402 HPBQJQSNOHEMSJ-UHFFFAOYSA-N 189.262 2.221 0 40 AEAB CC(=O)[C@H]1C[C@@H]1c1ccccc1 1665915 LFKRVDCVJRDOBG-GHMZBOCLSA-N 160.216 2.379 0 40 AEAB Cc1cc(C)c(O)c(C)c1O 1684154 WSKJIXLOKYWORS-UHFFFAOYSA-N 152.193 2.023 0 40 AEAB in-vitro CCOC(=O)c1cc(C)c(C)o1 2572478 PVNABQXJWGCCGH-UHFFFAOYSA-N 168.192 2.073 0 40 AEAB CC(C)[C@H](O)C1=CC[C@@H](C)C1 4691888 SXZWBJOPTVLRJQ-SCZZXKLOSA-N 154.253 2.360 0 40 AEAB COc1ccc(/C(C)=C/C(=O)O)cc1 5046521 FUINODAYLGQWJL-BQYQJAHWSA-N 192.214 2.183 0 40 AEAB in-vitro CCC[C@H]1CSC(C)=N1 5432080 MLGJXLTTXXFOAD-ZETCQYMHSA-N 143.255 2.320 0 40 AEAB CN(C)Cc1ccc(O)c(Cl)c1 6226481 RQTXMJKREXXVNP-UHFFFAOYSA-N 185.654 2.107 0 40 AEAB in-vitro CC[C@@H](C)[C@@H](CNN)c1ccccc1 19273799 HGXBOHRKCFEWCV-ZYHUDNBSSA-N 192.306 2.280 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1cccc(F)c1 20594610 DBBABYOHPNDKJL-PPKCKEKNSA-N 179.238 2.276 0 40 AEAB OC[C@H]1Cc2cccc3cccc1c23 34410453 SPRDAJDGCYLENH-LLVKDONJSA-N 184.238 2.472 0 40 AEAB OCc1cccc(-c2ccccc2)n1 34414184 IZRZBIMBCUEUNV-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB COc1ccc2c(c1)CCC[C@H]2CN 34480292 PWCAWOYQXQCEEV-JTQLQIEISA-N 191.274 2.074 0 40 AEAB in-vitro Nc1cccc(Cl)c1S 36378432 CUSZLHZMWOEZBU-UHFFFAOYSA-N 159.641 2.211 0 40 AEAB in-vitro CC(=O)N1CCc2ccccc2[C@H]1C 36404637 LFUKQXSYELYCNV-SECBINFHSA-N 189.258 2.152 0 40 AEAB NC[C@H]1CCCCc2ccccc21 37245712 IGLSDLDKYJAVQW-LLVKDONJSA-N 175.275 2.455 0 40 AEAB CC[C@@H](C)N[C@H](CO)c1ccccc1 38116346 VRNCZIFXNYZBBD-ZYHUDNBSSA-N 193.290 2.108 0 40 AEAB O=C(c1ccco1)c1ccco1 43606691 HMKCSFHWMJHMTG-UHFFFAOYSA-N 162.144 2.104 0 40 AEAB in-vitro CCc1ccccc1[C@@H]1C[C@@H]1CN 54587255 UYJGDQISOUWTRU-ZYHUDNBSSA-N 175.275 2.311 0 40 AEAB Cc1ccc(C[S@@](=O)O)cc1C 59908668 YCFLPSJYLODGSI-UHFFFAOYSA-N 184.260 2.025 0 40 AEAB Cc1cnccc1[C@@H]1CCCCN1 72219525 QFOJJUVROIASLT-NSHDSACASA-N 176.263 2.205 0 40 AEAB Cc1ccc2cccc(CO)c2n1 72221166 JAIDJDSUGIAUCY-UHFFFAOYSA-N 173.215 2.036 0 40 AEAB C[C@@H](C(=O)O)[C@@H](C)C(C)(C)C 75543858 IWQGPFOFKOXBRP-RNFRBKRXSA-N 158.241 2.389 0 40 AEAB COc1ccc2ncc(Cl)nc2c1 77031703 WJDJKCAURKUNNC-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB CC[C@H](C)c1ccncc1N 82408332 WEDNJGNGLSYPPJ-ZETCQYMHSA-N 150.225 2.177 0 40 AEAB NCC1(c2ccccc2)CC=CC1 83740527 CNVNEDUEMXCBNX-UHFFFAOYSA-N 173.259 2.233 0 40 AEAB C[C@H]1CCc2cc(N)ccc2N1 90397608 COFHVMXNLAGVTB-ZETCQYMHSA-N 162.236 2.015 0 40 AEAB in-vitro Nc1ccn(CCC2CCCC2)n1 96524105 MZKRMWSDWBHAQG-UHFFFAOYSA-N 179.267 2.046 0 40 AEAB CC1(C)[C@@H](O)[C@]2(C)CC[C@@H]1C2 100018138 IAIHUHQCLTYTSF-NQMVMOMDSA-N 154.253 2.194 0 40 AEAB endogenous,in-man CCC(=O)c1cc(C)c(F)cc1O 306277315 UKNRJEIQXFVHSX-UHFFFAOYSA-N 182.194 2.432 0 40 AEAB CC(C)(C)OC(=O)c1cccnc1 5284111 JYEVUDXCQHLXNG-UHFFFAOYSA-N 179.219 2.037 0 40 AEAB in-vitro CC[C@](C)(N)c1ncc(C)s1 36761868 XOIBHJHOCXLRAJ-QMMMGPOBSA-N 170.281 2.035 0 40 AEAB C[C@@H](N)c1cccc2cccnc12 38888194 JNGWMTGFGBBLEE-MRVPVSSYSA-N 172.231 2.255 0 40 AEAB CC[C@@H](CN)c1ccccc1F 41168128 PQKJTFFFGQSLKL-QMMMGPOBSA-N 167.227 2.278 0 40 AEAB OC[C@@H]1C[C@H]1c1ccc(Cl)cc1 62720209 RHLUDCBNPQCUQK-WPRPVWTQSA-N 182.650 2.436 0 40 AEAB Cc1cccnc1[C@@H]1CCCN1C 72211117 JJLIKMUSXYQPBX-JTQLQIEISA-N 176.263 2.157 0 40 AEAB CCN(/C=C\CN(CC)CC)CC 104066702 HMIGJZWTFDLTBQ-KTKRTIGZSA-N 184.327 2.184 0 40 AEAB OCC1=C(Br)CCCC1 142369576 SCUFZUNMLIZMCM-UHFFFAOYSA-N 191.068 2.202 0 40 AEAB CC1(F)CCC(CC(=O)O)CC1 212584831 IPUAYDZXHKVXGY-UHFFFAOYSA-N 174.215 2.380 0 40 AEAB Cc1nc2c(s1)[C@H](C(C)C)NCC2 218330991 VFUSVSOLQVBLRK-VIFPVBQESA-N 196.319 2.294 0 40 AEAB Oc1cc(F)c2cccnc2c1 238718567 FCDFOVODVHBXTF-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB Cc1n[nH]c2cccc(F)c12 139806 PTONAHDKOCUIPS-UHFFFAOYSA-N 150.156 2.010 0 40 AEAB in-vitro C[n+]1ccc2[nH]c3ccccc3c2c1 1622509 QCKPPJYQWXOQMU-UHFFFAOYSA-O 183.234 2.146 0 40 AEAB O=[P@]1(O)C=CC2(CCCC2)O1 1642298 CBMXGLLFJWYFHU-UHFFFAOYSA-N 174.136 2.029 0 40 AEAB CC(C)COc1ccc(CCO)cc1 1695477 LJSXOXDYTHBFIT-UHFFFAOYSA-N 194.274 2.256 0 40 AEAB CC/C=C/CC[C@H]1CCC(=O)O1 5761909 NKNGVPNCSFZRSM-NWALNABHSA-N 168.236 2.438 0 40 AEAB Clc1ccc2nnsc2c1 6094078 JDEPJFDVBPZWBW-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB Cc1ccc(C)n1CCCN(C)C 8729243 UYUFDNHHFHSEOH-UHFFFAOYSA-N 180.295 2.057 0 40 AEAB Sc1cc2ccccc2[nH]1 18032180 FVRYCPZDHKLBNR-UHFFFAOYSA-N 149.218 2.457 0 40 AEAB Fc1ccc(CNCC2CC2)cc1 19884603 JMKBYKGNJPSQPJ-UHFFFAOYSA-N 179.238 2.325 0 40 AEAB in-vitro C[C@H](O)c1ccc(Cl)s1 21953126 WPAVSEJRMIJWQN-BYPYZUCNSA-N 162.641 2.455 0 40 AEAB in-vitro CC(=O)c1cccc2ncccc12 26441096 YSGOYTDRBSUDIA-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB Cc1ccc([C@@H](N)c2ccccn2)cc1 36438571 QMZJADVJDRSQAP-CYBMUJFWSA-N 198.269 2.438 0 40 AEAB in-vitro CCCc1sc(C(N)=O)cc1CC 37388150 HNSDSWBCYLVQOW-UHFFFAOYSA-N 197.303 2.362 0 40 AEAB CC[C@H](N[C@@H]1CCCC[C@@H]1O)C(C)C 42588796 JCQFWNVEAAJLPT-TUAOUCFPSA-N 199.338 2.314 0 40 AEAB CC(=O)c1ccc(F)s1 67802946 OLXPYTRVAAFVHG-UHFFFAOYSA-N 144.170 2.090 0 40 AEAB CC(C)CNc1ccc(F)cc1CN 71507382 VHDUICFCZIIMBO-UHFFFAOYSA-N 196.269 2.352 0 40 AEAB NC(=O)c1ccc2sccc2c1 72266665 SWLXXUVUBCIWHL-UHFFFAOYSA-N 177.228 2.000 0 40 AEAB Cc1ccc(C(=O)C(F)(F)F)nc1 75855092 XXWGGGAVTBJXKX-UHFFFAOYSA-N 189.136 2.135 0 40 AEAB NC1(Cc2c[nH]c3ccccc23)CC1 84347057 YFPJPQYUCYKTIZ-UHFFFAOYSA-N 186.258 2.202 0 40 AEAB CCn1c(C)nc2ccc(Cl)nc21 96311449 UXLXCFVYWONCDM-UHFFFAOYSA-N 195.653 2.413 0 40 AEAB F[C@H]1CN[C@@H](c2ccccc2)C1 107261361 KPWYKXCVQYRLER-NXEZZACHSA-N 165.211 2.059 0 40 AEAB CC(C)C[C@@H]1C[C@H](OC(C)C)CN1 217856459 DOVIKHWEPMKAFB-MNOVXSKESA-N 185.311 2.188 0 40 AEAB CNC12CC(C(C)(C)C)(C1)C2 953031736 AARGKWHIHKKXRU-UHFFFAOYSA-N 153.269 2.175 0 40 AEAB CCC[C@@H](C)C(=O)NC1CCCC1 477526 DJVOKVQVCIPPHM-SECBINFHSA-N 183.295 2.481 0 40 AEAB O=C1CC[C@@H]2CCC[C@@H]2C1 1571251 FSUBUYXKSKDDHL-JGVFFNPUSA-N 138.210 2.156 0 40 AEAB CCCC(=O)c1cc(O)ccc1O 1703958 GYABEHYRTOCOST-UHFFFAOYSA-N 180.203 2.081 0 40 AEAB Cc1cc(Cl)cc(C(=O)O)c1O 1733653 LVTWXQZCFTXATF-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB in-vitro O=C(O)c1ccc2cccccc1-2 1997953 HGLFWLLFPGIKOT-UHFFFAOYSA-N 172.183 2.490 0 40 AEAB S=C(S)NC1CCCCC1 5188769 AGCJLSMWWRLQTK-UHFFFAOYSA-N 175.322 2.123 0 40 AEAB CNC(=S)Nc1cccc(C)c1C 13788672 XQPDDCAJAAIUNV-UHFFFAOYSA-N 194.303 2.220 0 40 AEAB CCCOC(=O)/C=C\c1ccoc1 17313668 NKJKUMDOQWJRSH-ARJAWSKDSA-N 180.203 2.246 0 40 AEAB CCOCCCNCc1ccc(C)o1 19962859 YYFSXKPTMUCPHZ-UHFFFAOYSA-N 197.278 2.104 0 40 AEAB C[C@H](O)Cc1ccccc1Cl 32006598 FPTQXZXPSPFFSP-ZETCQYMHSA-N 170.639 2.263 0 40 AEAB CC(C)NC(=O)C1(C)CCCC1 32719791 NBCOWEDTZORVJA-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB CCNC(=O)c1cc(C)c(C)s1 32721901 FZEWTGYAFHFTCQ-UHFFFAOYSA-N 183.276 2.115 0 40 AEAB Fc1cc(F)c(Cl)c(F)n1 34129993 UZJXVKPEYNNWKU-UHFFFAOYSA-N 167.517 2.152 0 40 AEAB C[C@@H](O)C1C2CC3CC(C2)CC1C3 34153739 NUDNWCHPDHWFFL-MZVDVCFISA-N 180.291 2.440 0 40 AEAB CNc1cc(F)c(F)cc1F 36533421 RJFYRQKENCUFRT-UHFFFAOYSA-N 161.126 2.146 0 40 AEAB O=C(O)[C@H]1C[C@H]1c1cccc(F)c1F 71372556 DMOJFERUHBBKLX-BQBZGAKWSA-N 198.168 2.153 0 40 AEAB in-vitro CSc1ccc([C@H]2CCCN2)cn1 72216865 IKOSHAYTLYYNPA-SECBINFHSA-N 194.303 2.228 0 40 AEAB C[C@@H]1CSc2ccccc2CN1 95883812 VMPYLWXHYKKRNX-MRVPVSSYSA-N 179.288 2.270 0 40 AEAB in-vitro C1CC[C@@H]2CCC[C@@H](C1)N2 100150954 QWDHUFQYOCRGFQ-RKDXNWHRSA-N 139.242 2.071 0 40 AEAB O=C(O)/C(S)=C\c1ccccc1 100289941 NAEHAPZYAHRUTE-SOFGYWHQSA-N 180.228 2.042 0 40 AEAB biogenic Cc1ccc(C)c2c1C[C@H]2C(=O)O 238457808 TUQFBPZDUBJXCN-SECBINFHSA-N 176.215 2.028 0 40 AEAB Cc1cccc(CO[C@@H]2CCOC2)c1 1204667984 PLJOHNXCWWLOPT-GFCCVEGCSA-N 192.258 2.301 0 40 AEAB NC1CCC(C2CCC(N)CC2)CC1 1661082 CSIVUWBDBJMXDY-UHFFFAOYSA-N 196.338 2.021 0 40 AEAB CCOP(=O)(OCC)[C@@H](C)OC 2027432 RQGYURRQCBNYMR-ZETCQYMHSA-N 196.183 2.245 0 40 AEAB FC1=C(F)C(F)(F)C1(F)F 2031388 QVHWOZCZUNPZPW-UHFFFAOYSA-N 162.032 2.421 0 40 AEAB in-vitro CCCCNc1nccs1 7261766 BAJHQTXOZZKKCA-UHFFFAOYSA-N 156.254 2.355 0 40 AEAB CCc1ccc(CCCN)cc1 11596873 CGEGRIWPKUJAOM-UHFFFAOYSA-N 163.264 2.140 0 40 AEAB Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2 41167710 NMRCYNVWDPJOAC-GZMMTYOYSA-N 161.248 2.187 0 40 AEAB Nc1ccc(OCC(F)F)cc1F 43472574 CUZLPBMIJKNOTN-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB c1csc(NC2CCC2)n1 52211613 YSSYYSPNOMMBTM-UHFFFAOYSA-N 154.238 2.108 0 40 AEAB N[C@H](c1ccccc1)c1nccs1 57217608 RNIPFQCVVHTZST-SECBINFHSA-N 190.271 2.191 0 40 AEAB CC1CCN(CC[C@H](N)C(C)C)CC1 58058365 OAWCTHSYDHHCGH-LBPRGKRZSA-N 198.354 2.092 0 40 AEAB CC(C)(C)[C@@H]1CN[C@H](C(C)(C)C)CN1 59287715 PVIDRYFYIRNNBP-UWVGGRQHSA-N 198.354 2.009 0 40 AEAB CCOC(=N)CCc1cccnc1 82132569 CJZHWOUOEHEWTO-UHFFFAOYSA-N 178.235 2.028 0 40 AEAB NCc1cccc(CC(F)(F)F)c1 82880857 HVWOMNUMKYUVNS-UHFFFAOYSA-N 189.180 2.250 0 40 AEAB CCOC(=O)/C=C\c1ccsc1 85482135 JVKOMXUTXGBJFC-ARJAWSKDSA-N 182.244 2.324 0 40 AEAB BrC1(C2CC2)CC1 97757740 XJKIVBCQJIXISX-UHFFFAOYSA-N 161.042 2.324 0 40 AEAB CCc1ccc2c(c1)sc(=N)n2C 100969308 ALRMERCDBUIZGL-UHFFFAOYSA-N 192.287 2.282 0 40 AEAB NCc1cccn1C1CCCCC1 223689996 GGAQGYMINBCWCP-UHFFFAOYSA-N 178.279 2.452 0 40 AEAB N[C@H]1CC[C@H](Cc2ccccn2)CC1 257325967 WVFJNPWQRDJSGT-XYPYZODXSA-N 190.290 2.142 0 40 AEAB Cc1ccc2c(c1)[C@H](O)C[C@H](C)N2 519788 RBCNCWKJVVSJAY-GZMMTYOYSA-N 177.247 2.233 0 40 AEAB Cc1cc(C)c(C)c(CN)c1C 1600014 WELJYWXFTXSTBL-UHFFFAOYSA-N 163.264 2.379 0 40 AEAB Cc1ccc([C@@H]2OC[C@@H](C)O2)cc1 1628413 VPBUQMKUEPQXKR-MWLCHTKSSA-N 178.231 2.429 0 40 AEAB O=C1CCC[C@H]2Nc3ccccc3[C@H]12 14983940 NHZRIEOWXAIDKA-PWSUYJOCSA-N 187.242 2.317 0 40 AEAB COc1ccc2c(c1OC)OC[C@@H]2C 17147984 MFLSNTPQZKCUSP-ZETCQYMHSA-N 194.230 2.200 0 40 AEAB O=C1CCC2(CC1)CCC(=O)CC2 34552781 HGGWRQYOSSKROI-UHFFFAOYSA-N 180.247 2.259 0 40 AEAB CNCc1ccc(OC(C)C)cc1 34657559 JJKPSSYVVNCFIS-UHFFFAOYSA-N 179.263 2.193 0 40 AEAB NC[C@@H]1CCc2cc(Cl)ccc21 58519963 KPEVHKNJPRPKIB-QMMMGPOBSA-N 181.666 2.329 0 40 AEAB in-vitro CC(C)C(=O)CC(=O)c1ccco1 61442187 OCKWUASFLWNWPF-UHFFFAOYSA-N 180.203 2.078 0 40 AEAB FC(F)=CBr 63146296 QZGNGBWAMYFUST-UHFFFAOYSA-N 142.930 2.119 0 40 AEAB CC(C)N(C(=O)c1ccco1)C1CC1 69416419 WXTHKXXVLMNUTJ-UHFFFAOYSA-N 193.246 2.293 0 40 AEAB CNc1noc2cccc(F)c12 72208997 BYPGGDIWNJNLSV-UHFFFAOYSA-N 166.155 2.009 0 40 AEAB Cc1ccc(C)c(/C=C\C(=O)O)c1 77047732 FAIBVLSPNAHVSQ-WAYWQWQTSA-N 176.215 2.401 0 40 AEAB COc1cc(CO)ccc1C(C)(C)C 104404838 QINKAJCTBATLOR-UHFFFAOYSA-N 194.274 2.485 0 40 AEAB CCCCO[C@H]1CN[C@H](C(C)C)C1 149276620 JUMFSQOGSNWFSI-MNOVXSKESA-N 185.311 2.190 0 40 AEAB CCCCOC(=O)OCCCF 169795763 HUCUDUFEMVUVCK-UHFFFAOYSA-N 178.203 2.299 0 40 AEAB Cc1cc2ncn(C3CC3)c2cc1N 223768697 GXHZZSYATQDFLN-UHFFFAOYSA-N 187.246 2.262 0 40 AEAB COc1ccc(OC(=O)C(C)C)cc1 362606 WKQWJJFHPKIPDM-UHFFFAOYSA-N 194.230 2.257 0 40 AEAB CC([C@@H]1CCCC1=O)[C@@H]1CCCC1=O 1642197 YUCLXLUEJODABX-UWVGGRQHSA-N 194.274 2.361 0 40 AEAB OCCCN1CCCC12CCCCC2 1681042 JTNKNCMMVWEZKE-UHFFFAOYSA-N 197.322 2.168 0 40 AEAB CCCCN1CCN(CCCC)C1=O 1731645 FXCPLDHPNOXGOM-UHFFFAOYSA-N 198.310 2.324 0 40 AEAB Cc1ccc(P(C)(C)=O)cc1 2168900 AVMCKOKAHTULEY-UHFFFAOYSA-N 168.176 2.243 0 40 AEAB FC(F)O[C@H](F)C(F)(F)F 4097392 DPYMFVXJLLWWEU-SFOWXEAESA-N 168.036 2.084 0 40 AEAB fda CCCOC1C[C@H](C)C(O)[C@@H](C)C1 4409315 ZSBSCRJAILDMEV-SAAXCQNUSA-N 186.295 2.209 0 40 AEAB CC1=C(C(=O)O)CCc2ccccc21 4416855 BIWORKOXNUWVKT-UHFFFAOYSA-N 188.226 2.491 0 40 AEAB Fc1cncc(Cl)c1F 14982366 IWCQYKMRVIEPBM-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB CC[C@@H](C(=O)O)c1cccc(OC)c1 19726413 XOLQSXQMKPXWBO-SNVBAGLBSA-N 194.230 2.273 0 40 AEAB CCCCCCNCc1cnn(C)c1 20143678 RQYXMEQVPHCWGO-UHFFFAOYSA-N 195.310 2.090 0 40 AEAB Cc1sc(C=O)c(C)c1C 39321842 BSGZLMFTJVSISJ-UHFFFAOYSA-N 154.234 2.486 0 40 AEAB CN[C@H](Cc1ccccn1)C(C)(C)C 52232026 GOOOAWOFOQIPOR-LLVKDONJSA-N 192.306 2.258 0 40 AEAB in-vitro Cc1cccc(CCC(=O)N(C)C)c1 58268225 IRLHVRMGPVUWPC-UHFFFAOYSA-N 191.274 2.016 0 40 AEAB CC(C)NCc1ccc(Cl)nc1 72194550 QSMVDXUPASWJKH-UHFFFAOYSA-N 184.670 2.233 0 40 AEAB CCC[C@H](CCOC)CNCC1CC1 85396308 VKDKSWBREZEDGV-LLVKDONJSA-N 199.338 2.439 0 40 AEAB CCCSc1cccc(N)n1 87731984 ZOJNADBPRTYGGI-UHFFFAOYSA-N 168.265 2.166 0 40 AEAB Oc1cnn(-c2ccccc2Cl)c1 96510719 LMJROHRJJIZESY-UHFFFAOYSA-N 194.621 2.231 0 40 AEAB Fc1ccc([C@H]2CCCCN2)nc1 96554642 OQMODSUFIXKLFV-SECBINFHSA-N 180.226 2.035 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)C[C@@H]2CO 100363098 WREABXXKKKIEKF-YWVKMMECSA-N 168.280 2.441 0 40 AEAB CCCNCc1cc(C)nn1CCC 256050934 HBJGJGLJYWGEFN-UHFFFAOYSA-N 195.310 2.101 0 40 AEAB Cc1cc(=O)n2c3c(cccc13)CCC2 128973 INLMMGKPTMPKDG-UHFFFAOYSA-N 199.253 2.256 0 40 AEAB biogenic,in-vitro c1ccn(-c2ccc3[nH]ncc3c2)c1 1519954 NBMNIXINRYBMQW-UHFFFAOYSA-N 183.214 2.354 0 40 AEAB CCCCCC(=O)N1CCCC1 1690171 PGMGOZXFOTVSIX-UHFFFAOYSA-N 169.268 2.189 0 40 AEAB CSC(=O)NC1CCCC1 5515285 OZSWPBMTVTZFBQ-UHFFFAOYSA-N 159.254 2.002 0 40 AEAB Cc1cc(NC(=O)C2=CCCC2)no1 12583043 RTTWFXOLUYQWTK-UHFFFAOYSA-N 192.218 2.032 0 40 AEAB CN[C@@H]1C[C@@H](C)CC(C)(C)C1 19271941 DBIKWHSBKVRPBS-RKDXNWHRSA-N 155.285 2.421 0 40 AEAB CC[C@@H](O)c1ccc(OC)c(C)c1 32007439 ROQZGGYRWBWLPP-SNVBAGLBSA-N 180.247 2.447 0 40 AEAB c1cc([C@H]2CCCCN2)co1 33834907 IMVSZCDXXALGIO-SECBINFHSA-N 151.209 2.094 0 40 AEAB CC[C@@H](O)c1ccc(C)o1 34320098 QJZOGCHVKZBUBM-SSDOTTSWSA-N 140.182 2.031 0 40 AEAB CC(C)CC(C)(C)CN 39168002 AKYZNGLLWXGHMQ-UHFFFAOYSA-N 129.247 2.017 0 40 AEAB in-vitro C[C@@H](CCOc1ccccc1)C(=O)O 41206630 OPKOBMICXSNZNM-VIFPVBQESA-N 194.230 2.176 0 40 AEAB in-vitro Cc1cc(NC(=O)C2CCC2)sn1 44454755 KLFRPADXWFONAP-UHFFFAOYSA-N 196.275 2.190 0 40 AEAB CNC[C@H]1C[C@H]1c1ccc(F)cc1 54588622 IYRRLASAFLFIDO-KOLCDFICSA-N 179.238 2.149 0 40 AEAB N[C@@H]1CC[C@H](Cc2ccccc2)C1 70740937 XYBQISJWMAKZSH-VXGBXAGGSA-N 175.275 2.357 0 40 AEAB in-vitro CC1(C)C[C@H](N)c2ccc(F)cc2O1 72265795 YWKAMJZSIYJVPP-VIFPVBQESA-N 195.237 2.387 0 40 AEAB in-vitro CCCCO[C@@H]1C[C@@H](NC)C1(C)C 72266596 CEDKRBZVHVWKPM-NXEZZACHSA-N 185.311 2.190 0 40 AEAB in-vitro Fc1cncc(C(F)F)c1 77012079 KRFIQWCTWWRYLT-UHFFFAOYSA-N 147.099 2.158 0 40 AEAB Cc1ccc2nc(C)cc(CO)c2c1 79880638 CHFBOGGUUACWRJ-UHFFFAOYSA-N 187.242 2.344 0 40 AEAB NCC1CC2(CCCCC2)C1 83171501 APYWMMPGEMCQJC-UHFFFAOYSA-N 153.269 2.306 0 40 AEAB COc1nccc(C)c1Cl 84237277 GUSORMYPJLYVIJ-UHFFFAOYSA-N 157.600 2.052 0 40 AEAB CNc1cccc2c1CCCN2 88613595 ZUTLDBCRQXLYRS-UHFFFAOYSA-N 162.236 2.086 0 40 AEAB O=C(O)c1cc2ccoc2c(Cl)n1 108270139 PXTZUYPPAYUOEY-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB C[C@@H]1NC[C@@H](C)O[C@@H]1c1ccccc1 216006467 FZEIVUHEODGHML-SCVCMEIPSA-N 191.274 2.125 0 40 AEAB in-vitro Cc1cc(F)c2c(C)n[nH]c2c1 575599177 AFMRLFFKWUEIAF-UHFFFAOYSA-N 164.183 2.319 0 40 AEAB CCc1c[nH]c2ccc(C)cc2c1=O 685938231 MDYVPCJCBMUGLQ-UHFFFAOYSA-N 187.242 2.399 0 40 AEAB Cc1cccc(C)c1-n1ccnc1 26453 OVJCKUOFQLFZJI-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB O=c1ccoc2c(Cl)cccc12 381747 OGGRZBIEROQZPD-UHFFFAOYSA-N 180.590 2.446 0 40 AEAB CCC[C@@H]1OCOC[C@@H]1CC 1675364 LDPAXRKRMWLREH-IUCAKERBSA-N 158.241 2.186 0 40 AEAB CCCCN(CCC)C(C)=O 1716697 XOKMSKQWQKSTDN-UHFFFAOYSA-N 157.257 2.045 0 40 AEAB CC[N+]1=N[C@H]2CCC[C@@H](C2)C1 1727850 YHIHIKUCURZGCF-IUCAKERBSA-N 153.249 2.043 0 40 AEAB CNC[C@H]1[C@H](C)C=C(C)C[C@H]1C 4614096 PWAQHLVFMIZZFN-MXWKQRLJSA-N 167.296 2.444 0 40 AEAB CC(=O)NCCC1=CCCCC1 5639301 JQVSJEIFXUFIGW-UHFFFAOYSA-N 167.252 2.013 0 40 AEAB CC(C)(C)NC(=O)OC(C)(C)C 34184547 KYDJQJAIHCVQPO-UHFFFAOYSA-N 173.256 2.310 0 40 AEAB CC[C@](C)(O)c1ccc(OC)cc1 37415679 AAMGLJLQWOAEGW-NSHDSACASA-N 180.247 2.313 0 40 AEAB CCn1ccnc1-c1cccc(N)c1 37471396 GTBAGYYVDOVZTD-UHFFFAOYSA-N 187.246 2.152 0 40 AEAB in-vitro CCNc1cc(C)ccc1N 38312187 COQPFZAJYBPIQD-UHFFFAOYSA-N 150.225 2.009 0 40 AEAB in-vitro C[C@H](N)c1csc(C2CC2)n1 41627831 SUBNTGXHPLIXMA-YFKPBYRVSA-N 168.265 2.040 0 40 AEAB in-vitro Oc1ccc(CN2CCCC2)cc1F 66347576 LMSWEQHZZAVVHG-UHFFFAOYSA-N 195.237 2.127 0 40 AEAB CC(C)(C(N)=O)c1ccc(Cl)cc1 94992648 KRYBFOBFUKVGGC-UHFFFAOYSA-N 197.665 2.103 0 40 AEAB Oc1ccc(Cl)cc1-c1nnco1 389954 GWWNAESVUHDSOE-UHFFFAOYSA-N 196.593 2.096 0 40 AEAB CCC[C@H]1OCOC[C@H]1CC 1675367 LDPAXRKRMWLREH-RKDXNWHRSA-N 158.241 2.186 0 40 AEAB CCCCNC(=O)NC1CCCC1 2759796 ARCVFKWJDGJEKK-UHFFFAOYSA-N 184.283 2.028 0 40 AEAB CC[N+]1=C(C)S[C@@H]2C=CC=C[C@H]21 4211580 MPBBVXQANLXLCB-NXEZZACHSA-N 180.296 2.047 0 40 AEAB C(=C/c1csnn1)\c1cccnc1 5581116 LWMHWAZGHSVFTL-ONEGZZNKSA-N 189.243 2.104 0 40 AEAB C=C(Br)c1ccccn1 8700557 CXMDMTPJNHAVGI-UHFFFAOYSA-N 184.036 2.447 0 40 AEAB CCc1ccc2c(c1)CCC(=O)O2 11535724 WYHIRAWMKHFDDX-UHFFFAOYSA-N 176.215 2.101 0 40 AEAB C[C@H](CN)Oc1ccc(Cl)cc1 11946390 UCZNOIBVNALPSU-SSDOTTSWSA-N 185.654 2.066 0 40 AEAB in-vitro Fc1cccc(CN2CCCC2)c1 14193449 PRKCBGIXZFUCEF-UHFFFAOYSA-N 179.238 2.422 0 40 AEAB CCOc1ccc(CCCNC)cc1 19785247 BBGJEBPHSFKYPX-UHFFFAOYSA-N 193.290 2.237 0 40 AEAB CCCN1CCC(N[C@@H](C)CC)CC1 19881916 VUTICEXSEDQLLD-NSHDSACASA-N 198.354 2.249 0 40 AEAB C[C@@H]1C(C)(C)[C@H]2CC[C@]1(N)C2 40496622 KYIZMQGZWKMNGV-WEDXCCLWSA-N 153.269 2.160 0 40 AEAB CCCCCNCc1cnn(CC)c1 50539354 LBHWZRSBEKUOPQ-UHFFFAOYSA-N 195.310 2.183 0 40 AEAB c1cc([C@@H]2CSCCN2)cs1 70588020 BTNWDWRCGPFNQY-QMMMGPOBSA-N 185.317 2.126 0 40 AEAB CCc1cccc(C(=O)O)c1F 71617729 RONZVLNTJWZVHI-UHFFFAOYSA-N 168.167 2.086 0 40 AEAB CCc1c(C=O)cccc1OC 82046833 XAZIIELXPCMIED-UHFFFAOYSA-N 164.204 2.070 0 40 AEAB CC[C@H](O)c1cccc(NC)c1 91365518 QGXUUCMCEVNERH-JTQLQIEISA-N 165.236 2.172 0 40 AEAB C[C@](F)(C(=O)O)c1ccc(F)cc1 108298686 WWTSAXSDTSVENQ-SECBINFHSA-N 186.157 2.095 0 40 AEAB OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 251086111 HSPRVWPULGKMRC-FBDQPXRJSA-N 166.264 2.051 0 40 AEAB CCCC[C@](N)(C(=O)O)C1CCCC1 1708350 WSIWKYTWNGKTHU-LLVKDONJSA-N 199.294 2.149 0 40 AEAB CCCSc1nnc(S)s1 2243849 FYFAZHVKVXJZAI-UHFFFAOYSA-N 192.334 2.329 0 40 AEAB c1csc(C2CCNCC2)c1 2577362 SLQVNTKKWCOXKW-UHFFFAOYSA-N 167.277 2.215 0 40 AEAB CCCc1cc(=O)c2ccccc2[nH]1 14507406 ASGOXASWRFTXHV-UHFFFAOYSA-N 187.242 2.481 0 40 AEAB in-vitro C[C@@H](NN)c1ccc2ccccc2c1 19386282 PMPUYARBIPHGKK-SECBINFHSA-N 186.258 2.364 0 40 AEAB Cc1ccc(CN2CCCC2)cc1N 20071398 QKXXPDZHWSZSBB-UHFFFAOYSA-N 190.290 2.173 0 40 AEAB Cc1ccc(N)c2ccoc12 36466214 KFIJJQJFNDDVKE-UHFFFAOYSA-N 147.177 2.323 0 40 AEAB Cc1cc(C)c2c(c1)OCCC[C@H]2N 36928586 QRLVZUGKQSDGCO-SNVBAGLBSA-N 191.274 2.476 0 40 AEAB Nc1c(F)cccc1N1CCCC1 37418985 KVQQZPSWPXPGFE-UHFFFAOYSA-N 180.226 2.008 0 40 AEAB in-vitro CC[C@@H](Nc1ccccc1)C(=O)OC 37954130 SQLUKUXIOGDAKO-SNVBAGLBSA-N 193.246 2.050 0 40 AEAB biogenic,in-vitro Cc1ccc(C(F)(F)F)cc1CN 38529582 HMXXLXYKISLYDT-UHFFFAOYSA-N 189.180 2.473 0 40 AEAB COCc1ccc2nc(N)sc2c1 45236253 LZYWPFYQBCYRCZ-UHFFFAOYSA-N 194.259 2.025 0 40 AEAB Cc1ccoc1C(=O)N[C@@H](C)C1CC1 65515779 GUFCATIZZJKJEX-QMMMGPOBSA-N 193.246 2.116 0 40 AEAB COc1ccc([C@@H]2CN[C@H](C)C2)cc1 68576665 QVGZCXWSVLIGDZ-KOLCDFICSA-N 191.274 2.161 0 40 AEAB in-vitro CC(C)(C)[C@H]1CCCNC1 79881399 VQMAMHGIVQPZIY-QMMMGPOBSA-N 141.258 2.032 0 40 AEAB in-vitro C[C@@H]1CC[C@@H]1COc1ccc(N)cn1 96526308 ATVGBQCBXDOQDB-RKDXNWHRSA-N 192.262 2.089 0 40 AEAB C[C@@H]1[C@@H]2C[C@H](CC2=O)C1(C)C 100011996 TZAXGXBLCOILBQ-PRJMDXOYSA-N 152.237 2.258 0 40 AEAB C[C@@H]1C[C@@H](O)[C@@H]2C[C@@H]1C2(C)C 104262184 VIGNRSKBPLHDGV-RYPBNFRJSA-N 154.253 2.049 0 40 AEAB CSc1nc2ccc(O)cc2o1 116530903 BCOJXXZDDAFOGZ-UHFFFAOYSA-N 181.216 2.255 0 40 AEAB CCOC(=O)c1cc(C)c(O)cc1C 199567253 NASHGBZFZJGVBX-UHFFFAOYSA-N 194.230 2.186 0 40 AEAB Cc1cccc(C2(CO)CC2)c1C 257852125 SGUDOEBLNUPRQO-UHFFFAOYSA-N 176.259 2.327 0 40 AEAB CNc1c(C)cc(C(=O)O)cc1C 1719545 YCTDILDRFMAYOM-UHFFFAOYSA-N 179.219 2.043 0 40 AEAB C[C@H](O)/C=C/c1ccccc1 2039515 ZIJWGEHOVHJHKB-FLOXNTQESA-N 148.205 2.081 0 40 AEAB in-vitro CCOc1ccc([C@@H](C)N)cc1OC 3705644 VINGCSGMSKZRIG-MRVPVSSYSA-N 195.262 2.114 0 40 AEAB in-vitro c1ccc2c(c1)CCc1[nH]ncc1-2 5635493 PMZFMFVUBLVADX-UHFFFAOYSA-N 170.215 2.175 0 40 AEAB Cc1ccc2c(c1)OC(=O)C[C@@H]2C 8649178 CDFIHXOHLWMULT-QMMMGPOBSA-N 176.215 2.408 0 40 AEAB C[C@@H](O)c1cc(-c2ccccc2)no1 8700491 WMLGQIBFOJODNM-MRVPVSSYSA-N 189.214 2.395 0 40 AEAB in-vitro COCCN[C@@H](C)c1ccc(C)s1 19881759 GKJZRXGHGVHBDX-VIFPVBQESA-N 199.319 2.354 0 40 AEAB CC(C)CNc1ccccc1N 20381609 WQTINASITKTOOI-UHFFFAOYSA-N 164.252 2.337 0 40 AEAB in-vitro Oc1nc(Cl)nc2cccc(F)c12 26899534 WZPNWJJWUJAWSZ-UHFFFAOYSA-N 198.584 2.128 0 40 AEAB CC(C)C[C@H](CO)NC1CCCCC1 38111383 RULJEWDYVXBWDS-GFCCVEGCSA-N 199.338 2.316 0 40 AEAB CCO[C@H]1CCCCCC[C@@H]1NC 44046093 CWWVXBUSBXXSAY-QWRGUYRKSA-N 185.311 2.334 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@@H]1C(=O)O 50568870 RRCCHEZUYWTWOV-UWVGGRQHSA-N 194.205 2.322 0 40 AEAB CSC[C@@H](C(=O)O)c1ccccc1 62766665 YKIZRLIHXOESLE-SECBINFHSA-N 196.271 2.218 0 40 AEAB in-vitro Cc1ccccc1[C@@]1(C)C[C@H]1CO 70453391 MJPDROUBWDXWKE-JQWIXIFHSA-N 176.259 2.265 0 40 AEAB N[C@H]1CC[C@@H](Cc2ccccc2)C1 70740934 XYBQISJWMAKZSH-RYUDHWBXSA-N 175.275 2.357 0 40 AEAB in-vitro C[C@]1(C2CCCCC2)CCN1 84178856 ZQYYIYFCEPZLKJ-SNVBAGLBSA-N 153.269 2.319 0 40 AEAB in-vitro CSc1cccc(F)c1C=O 90413247 YHFJYKGTZBMBQQ-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB [C-]#[N+]c1ccccc1C(=O)OCC 95686686 HDYXYOBBXINYQO-UHFFFAOYSA-N 175.187 2.414 0 40 AEAB CC(=O)OCCc1cc(C)cc(C)c1 95729980 RQPZSJYGXZOKED-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB Nc1c(Cl)ccnc1C(F)(F)F 95761870 YEWPKPDIEHSVPU-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB CC(C)[C@@H]1COC(=O)[C@H]1C(C)C 95949865 WGLYDASREZRSJZ-IUCAKERBSA-N 170.252 2.088 0 40 AEAB O=C(O)[C@H]1CC12CCC(F)(F)CC2 98213750 HWDQLQCPHNGWIW-ZCFIWIBFSA-N 190.189 2.287 0 40 AEAB in-vitro CC[C@H](N)c1ccc(C)nc1Cl 104671513 HINSDCRUIOTLFA-QMMMGPOBSA-N 184.670 2.453 0 40 AEAB Clc1ccnc2ncsc12 107163290 WEXFKKDDRLFCIC-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB FC1(F)CN[C@H](c2ccccc2)C1 107263080 SRAPWZXAGRRSJX-VIFPVBQESA-N 183.201 2.356 0 40 AEAB OCCc1cccc(-c2cccnc2)c1 115319637 UQTZBKCNVGNLQS-UHFFFAOYSA-N 199.253 2.283 0 40 AEAB C[C@@H]1C(C)(C)[C@H]2CC[C@@]1(N)C2 169323242 KYIZMQGZWKMNGV-KHQFGBGNSA-N 153.269 2.160 0 40 AEAB Nc1cc(OCC(F)F)ccc1F 169800733 WALGAMOMKIVRII-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB c1cc2cc(C3CNC3)ccc2o1 237995818 APWNLVIUOFSDLL-UHFFFAOYSA-N 173.215 2.120 0 40 AEAB CCC[C@H](C)CN[C@@H]1CCCC[C@H]1O 238855889 TVVSKYZZBGZXPD-QJPTWQEYSA-N 199.338 2.316 0 40 AEAB CC(C)[C@H]1Nc2ccccc2C[C@H]1O 257198112 TUSUGHVPMSUOEM-VXGBXAGGSA-N 191.274 2.040 0 40 AEAB N=[C]SCc1ccccc1 536558970 WCUBMXWPGKFYEC-UHFFFAOYSA-N 150.226 2.404 0 40 AEAB CCc1nc2ccccc2n1COC 1470597 NXTDEEGJOAAVFT-UHFFFAOYSA-N 190.246 2.203 0 40 AEAB FC(F)Oc1ccccc1 1559023 LMVBQQAXGZVBFH-UHFFFAOYSA-N 144.120 2.288 0 40 AEAB in-vitro CC(=O)CC(=O)O[C@H]1CCC[C@@H](C)C1 1694336 OIAKUTVNEUKVMM-SCZZXKLOSA-N 198.262 2.087 0 40 AEAB OCc1ccccc1-c1cccnc1 5177649 QREMDJYNQPJMFO-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB in-vitro OC1[C@H]2CC[C@@H]1c1ccccc12 12403026 HEKIGGFOVMNILV-ZACCUICWSA-N 160.216 2.022 0 40 AEAB C[C@H]1Cc2scc(C(=O)O)c2C1 20329070 NIIQEOAKRRGKNS-RXMQYKEDSA-N 182.244 2.181 0 40 AEAB CN[C@@H](C)c1ccccc1C 21954762 ZQVYRJXZAWZERP-VIFPVBQESA-N 149.237 2.275 0 40 AEAB in-vitro CCN(CC)[C@@H](CN)c1ccsc1 22173550 LMACEHBBGMXZMU-JTQLQIEISA-N 198.335 2.090 0 40 AEAB Cc1ccccc1CC[C@H](C)N 37408522 GVFSPWKMTJEPPE-JTQLQIEISA-N 163.264 2.275 0 40 AEAB c1csc(CNc2cnccn2)c1 37466946 NMCGGOPZSXFOPA-UHFFFAOYSA-N 191.259 2.150 0 40 AEAB CCOC(=N)c1ccc(F)c(F)c1 37928034 XKZFKZRDVRFJJQ-UHFFFAOYSA-N 185.173 2.327 0 40 AEAB Cc1c(F)cccc1CCC(=O)O 38529787 ASZYDQYGUZNHFU-UHFFFAOYSA-N 182.194 2.151 0 40 AEAB O=C1NC[C@@H](c2cccc(Cl)c2)O1 41209188 YBGHCLFTURQTKQ-QMMMGPOBSA-N 197.621 2.121 0 40 AEAB Cc1cc(F)ccc1CCCN 44280156 PYPZNRJQQIICNK-UHFFFAOYSA-N 167.227 2.025 0 40 AEAB CCC1(CN)CC(C)(C)C1 77260315 UPUUNDZTVCDWND-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB CNCc1cc(C)ccc1SC 82722308 NTNOURCFHSCLLU-UHFFFAOYSA-N 181.304 2.436 0 40 AEAB OCC1C[C@@H]2CCC[C@@H](C1)C2 103707585 JGMPJOCAJLWFIS-RKDXNWHRSA-N 154.253 2.195 0 40 AEAB CC(C)c1cc(C(=O)O)c2n1CCC2 218297952 LSXVARDYFFHRAQ-UHFFFAOYSA-N 193.246 2.256 0 40 AEAB F[C@@H]1CC[C@@H](NCc2ccccn2)C1 307363890 HUVHWVYCPLOTGU-NXEZZACHSA-N 194.253 2.062 0 40 AEAB CCCCC1=NC(=S)N=C1C 409418819 AXKLSWPCQPJAJL-UHFFFAOYSA-N 168.265 2.377 0 40 AEAB CC1(C)C(=O)CCC(F)=C1O 953062121 YCYJEBIPIJQSJM-UHFFFAOYSA-N 158.172 2.115 0 40 AEAB CC(=O)COCC(C)(C)C(F)(F)F 1083806964 GESXURLOSCHGPR-UHFFFAOYSA-N 198.184 2.181 0 40 AEAB C[C@@H](F)COC(=O)c1ccccc1 1083811096 WBKSIJQTGQJSMM-MRVPVSSYSA-N 182.194 2.201 0 40 AEAB CC(=O)Nc1cccc2cccnc12 77160 YBWWRMMAWZGAPQ-UHFFFAOYSA-N 186.214 2.193 0 40 AEAB Cc1nc(C(=O)O)cc(Cl)c1C 1565893 IOJWXWLQAYFATB-UHFFFAOYSA-N 185.610 2.050 0 40 AEAB C[C@H]1CCC[C@@]2(CCCO2)O1 6037591 XNNASGSBOJGKAZ-IUCAKERBSA-N 156.225 2.082 0 40 AEAB Cc1ccnn1C1CCCC1 12396784 GBECUYVZZAGNFW-UHFFFAOYSA-N 150.225 2.307 0 40 AEAB COC(=O)[C@@H](C)Cc1ccccc1 15014938 ZQDZXEFWUCNPMG-VIFPVBQESA-N 178.231 2.038 0 40 AEAB CC[C@@H](O)c1ccccc1F 15442977 MCENMZBHIHBHPB-SECBINFHSA-N 154.184 2.269 0 40 AEAB in-vitro CNc1ccnc2ccccc12 26742018 BZKSAWDBBGWYNF-UHFFFAOYSA-N 158.204 2.277 0 40 AEAB Cc1cc(=O)c2ccc(F)c(F)c2[nH]1 36075628 BSGHWWNTTVWENA-UHFFFAOYSA-N 195.168 2.115 0 40 AEAB in-vitro C[C@@H](CN)c1nc2ccccc2s1 39947547 WIIVAHYWRITMRE-ZETCQYMHSA-N 192.287 2.359 0 40 AEAB NC[C@H]1C[C@H]1c1ccc(Cl)cc1 41201879 DIYMKPLIASICGD-SCZZXKLOSA-N 181.666 2.402 0 40 AEAB O=Cc1c(Cl)[nH]c2cnccc12 45328809 HZHCVGZCMAMZKL-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro CSCc1nc(C)cc(Cl)n1 54494278 XOBZBDHJTMLJMB-UHFFFAOYSA-N 188.683 2.301 0 40 AEAB C[C@@H]1CCC[C@H](N)C1(C)C 79554165 RGBPUTXZYPQFKM-SFYZADRCSA-N 141.258 2.160 0 40 AEAB O=c1cc2ccc(Cl)cc2c[nH]1 95933541 UIIZBWHWNUSKTA-UHFFFAOYSA-N 179.606 2.182 0 40 AEAB in-vitro C[C@H]1CC[C@@H]1COc1ncccc1N 96526343 INMYZQIUPCKCHW-DTWKUNHWSA-N 192.262 2.089 0 40 AEAB C[C@@]12OC(=O)C[C@]1(C)[C@@H]1CC[C@@H]2C1 100487003 ZVZZMBPWOUJSTD-OYBPUVFXSA-N 180.247 2.128 0 40 AEAB OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 251086115 HSPRVWPULGKMRC-LADJIXMOSA-N 166.264 2.051 0 40 AEAB CC(C)Cn1cc(-n2cccc2)cn1 575410950 SQVIARRJQRSXGF-UHFFFAOYSA-N 189.262 2.330 0 40 AEAB CC[C@@]1(C)CC(=O)[C@](C)(CC)O1 1571234 ZRKCXPIUZAYNFE-UWVGGRQHSA-N 170.252 2.313 0 40 AEAB Nc1ccccc1Nc1ccncc1 1578896 WDRQNOGGIOMQNA-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB in-vitro C[C@H]1CC[C@H](C(C)(C)N2CC2)C(=O)C1 1667842 JBBCTJASLDOQOA-UWVGGRQHSA-N 195.306 2.086 0 40 AEAB CCCCCC[C@@](N)(CC)C(=O)O 2547633 NKBJUCYPZSRVDF-JTQLQIEISA-N 187.283 2.149 0 40 AEAB C[C@H](OCCCN)c1ccccc1 4218273 FTIIDZXBKULXCC-JTQLQIEISA-N 179.263 2.113 0 40 AEAB in-vitro Cc1cccc(C)c1OCCC(=O)O 11864112 YRAOLJXHKFKYKF-UHFFFAOYSA-N 194.230 2.157 0 40 AEAB in-vitro Cc1nnc(Cl)n1-c1ccccc1 32627050 FCYYXNVAPBOINZ-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB in-vitro Cc1ccc([C@H]2C[C@H]2C(=O)O)cc1C 37380976 FJKGZKQEZYZESI-GHMZBOCLSA-N 190.242 2.492 0 40 AEAB Cc1cc(C=O)n(C2CCCC2)n1 47474153 RJQYBLIWLODOJM-UHFFFAOYSA-N 178.235 2.119 0 40 AEAB C[C@H]1CC(=O)CCN1c1ccccc1 49709217 IBUBLIMBLWMYEX-JTQLQIEISA-N 189.258 2.244 0 40 AEAB CCC(F)(F)CC 68590985 ADKOKWOWUJDRJK-UHFFFAOYSA-N 108.131 2.442 0 40 AEAB O=C1CCCC2(C1)SCCS2 71255987 PZWSJTSUAAICTN-UHFFFAOYSA-N 188.317 2.306 0 40 AEAB CCO[C@@H]1C[C@H](NC)C1(CC)CC 72302618 OBFBZFQVRPRNHC-VHSXEESVSA-N 185.311 2.190 0 40 AEAB in-vitro Cc1cc(F)c2nc(C=O)ccc2c1 85399799 BMPSCJHWJQZTKQ-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB Nc1ccc(F)c(C(F)(F)F)c1O 94986228 KHUJCHFJFOKRNH-UHFFFAOYSA-N 195.115 2.132 0 40 AEAB CC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 100222999 HQFXOWPCBCGBCD-BBBLOLIVSA-N 152.237 2.402 0 40 AEAB Nc1cccc2c1[C@@H]1C=C[C@@H]2C1 100940258 RRCPJARHHBDAEN-HTQZYQBOSA-N 157.216 2.410 0 40 AEAB FC1(F)CN[C@@H](c2ccccc2)C1 107263083 SRAPWZXAGRRSJX-SECBINFHSA-N 183.201 2.356 0 40 AEAB N[C@@H]1C[C@H]1[C@@H]1C[C@@H]1c1ccccc1 110749006 SVBHPJJITICONB-WISYIIOYSA-N 173.259 2.137 0 40 AEAB Clc1nncc2sccc12 140864427 OGUMFMFDYUVHBD-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB CC1(C)COc2ccccc2OC1 146773104 NIDLFHBUQNLNFC-UHFFFAOYSA-N 178.231 2.484 0 40 AEAB O=C(O)c1cccc(C23CC(C2)C3)c1 238690335 WIVGLVPRPZMXHM-UHFFFAOYSA-N 188.226 2.436 0 40 AEAB CC[C@H](C)n1ncc(Cl)c1C=O 685936486 AJPAWRYZPWIYDM-LURJTMIESA-N 186.642 2.320 0 40 AEAB Cc1cc(CO)c2c(F)cccc2n1 685937755 ZQHLAXFDLSCSRJ-UHFFFAOYSA-N 191.205 2.175 0 40 AEAB CC(=C/C(=O)O)/C=C/c1ccco1 262313 YQUYSXFOPNDMKO-HTKRNXBHSA-N 178.187 2.324 0 40 AEAB CC(=O)c1ccc(Cl)nc1C 1394682 DBNGGBZNHWCNBS-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB in-vitro CC[C@](C)(O)[C@@H](NC)c1ccccc1 1594741 VECWRUPYLUSPOF-RYUDHWBXSA-N 193.290 2.108 0 40 AEAB CCC(O)(C(C)C)C(C)C 1646600 PZPYIRQFCOFLGJ-UHFFFAOYSA-N 144.258 2.440 0 40 AEAB O=C1CCCC(=O)c2ccccc21 1686611 HDTWXKYZOSMJTP-UHFFFAOYSA-N 174.199 2.236 0 40 AEAB Cc1c(N)cc(F)cc1Cl 2243131 WAPXWUPJSPGPSS-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB CCC(=O)c1ccsc1 2573578 QBCICFNKXBQWLN-UHFFFAOYSA-N 140.207 2.341 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)c1ccccc1F 5467753 QGBQWLSCSBDGOA-MRVPVSSYSA-N 195.237 2.354 0 40 AEAB CC(C)(O)Cc1cccc(F)c1 19780387 RHWDAYIPFFQDOU-UHFFFAOYSA-N 168.211 2.139 0 40 AEAB O=C(O)c1cc2cccc(F)c2o1 37022903 HHCPFHBJPUWLOB-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB in-vitro CCC/C=C\CCOC(C)=O 38609492 AAYIYWGTGAUKQY-WAYWQWQTSA-N 156.225 2.296 0 40 AEAB FC(F)(F)CNNc1ccccc1 72208827 VLJSOYKIPSICTN-UHFFFAOYSA-N 190.168 2.165 0 40 AEAB N=C(N)Cc1csc2ccccc12 82579738 YIUCMTXYKPMLNP-UHFFFAOYSA-N 190.271 2.380 0 40 AEAB Cc1cc(C=O)cnc1C(F)(F)F 88314969 NRWUCCZJOKXKNK-UHFFFAOYSA-N 189.136 2.221 0 40 AEAB in-vitro Nc1cc2c(Cl)cccc2cn1 91692370 ZWCXWZQONZVZJF-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB CC(C)[C@@H]1C=Cc2c(ccnc2O)O1 257240239 HSRKGPHISSVNRU-VIFPVBQESA-N 191.230 2.217 0 40 AEAB CC[C@@H](NC(C)=O)c1ccccc1 296159 GSESMFNMAPJWLM-LLVKDONJSA-N 177.247 2.274 0 40 AEAB c1cc2c(s1)CCN[C@@H]2C1CC1 4218412 YLISNFNPLLPBMW-SNVBAGLBSA-N 179.288 2.345 0 40 AEAB in-vitro COC(=O)/C=C/C=C\c1ccco1 8648962 ZFFDTLBWKHZCIF-CGHHVMRMSA-N 178.187 2.022 0 40 AEAB CC(C)[C@H](NO)c1ccccc1 8700251 HCZDPFGDLXZFHE-JTQLQIEISA-N 165.236 2.363 0 40 AEAB Cc1ccccc1-n1cccc1CO 8701653 JAFSDELJMMOSRJ-UHFFFAOYSA-N 187.242 2.278 0 40 AEAB CCN[C@@H](C)c1ccc(OC)cc1 19442064 NLJNVQDKFQHJCK-VIFPVBQESA-N 179.263 2.366 0 40 AEAB N[C@@H](c1ccncc1)c1cccs1 19735745 WYKAXGUAJSHNGL-JTQLQIEISA-N 190.271 2.191 0 40 AEAB CC(C)c1ccc(C(=O)O)c(O)c1 20593724 QHKBRMHTGGMYFC-UHFFFAOYSA-N 180.203 2.214 0 40 AEAB in-vitro Cc1ccccc1-c1cc(CO)no1 26547730 YQIPBNCNBHHVCP-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB CSc1ccc(C(=O)N(C)C)cc1 32676028 GGSJLDIIDIXRLV-UHFFFAOYSA-N 195.287 2.110 0 40 AEAB O=C(O)c1ccc2[nH]ccc2c1F 35923596 ZXISWOXQFGXSET-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB COCC(=O)c1cc(C)c(C)cc1C 37346702 MVPDGUYSYYNYAB-UHFFFAOYSA-N 192.258 2.441 0 40 AEAB c1cc(NCC2CC2)c2cn[nH]c2c1 37784064 TTZLHTGITHQLKY-UHFFFAOYSA-N 187.246 2.385 0 40 AEAB O[C@H]1CCCCC[C@@H]1N1CCCCC1 40488483 MBQOZOVWEOSXAT-RYUDHWBXSA-N 197.322 2.166 0 40 AEAB O=C1CCc2c(OC(F)F)cccc21 42405041 NIFKJWWTZGASKP-UHFFFAOYSA-N 198.168 2.417 0 40 AEAB CC[C@H](c1ccccc1)N(C)CCO 79421139 CKEYMYKJQYHCHW-GFCCVEGCSA-N 193.290 2.062 0 40 AEAB CC(=O)OCCc1cccc(C)c1C 95730011 LOYDDFADDJDKTR-UHFFFAOYSA-N 192.258 2.409 0 40 AEAB CCCCCC[C@@H]1CC(=O)O1 95938242 KOQFIIJKIQROOJ-MRVPVSSYSA-N 156.225 2.272 0 40 AEAB CC(C)[C@H](C)NC(=O)C1CCCC1 225231325 DQYPEPPQRZSYLD-VIFPVBQESA-N 183.295 2.337 0 40 AEAB Cc1ccc(O[C@@H]2CCSC2)nc1 585655140 UHUSWMWICAZCIM-SECBINFHSA-N 195.287 2.274 0 40 AEAB COc1ccc([C@H]2C[C@H]2C(C)=O)cc1 1403441 CIFHCHHNJJMKPJ-NWDGAFQWSA-N 190.242 2.388 0 40 AEAB CC[C@@](C)(O)[C@H](NC)c1ccccc1 1594740 VECWRUPYLUSPOF-VXGBXAGGSA-N 193.290 2.108 0 40 AEAB c1coc(Cc2ccco2)c1 2003738 YHGNXEIQSHICNK-UHFFFAOYSA-N 148.161 2.463 0 40 AEAB endogenous,in-man CCONC(=O)Nc1ccccc1C 2699762 MSKRXKQLNUBMIY-UHFFFAOYSA-N 194.234 2.068 0 40 AEAB CC(C)(C)CC(=O)Nc1ccccn1 5496209 RQLHIAIPPUHSOH-UHFFFAOYSA-N 192.262 2.456 0 40 AEAB C/C=C\[C@@H](O)c1ccccc1 8579442 RMTAYCVXTPSMJQ-LGIFSFGNSA-N 148.205 2.296 0 40 AEAB C/C=C\C(=O)OC[C@H](C)CC 17313664 YHWIMMVDAHWTBE-RZAAKKIOSA-N 156.225 2.152 0 40 AEAB CCNCC(CC)CC 19502224 NXFDPMAUXFRFLK-UHFFFAOYSA-N 129.247 2.032 0 40 AEAB in-vitro Cc1ccc2[nH]cc(CCO)c2c1 19772521 QFEGDUATXAMDLT-UHFFFAOYSA-N 175.231 2.011 0 40 AEAB COc1ccc(CC(=O)C(C)C)cc1 32008526 KPGZXYRRKXSCQK-UHFFFAOYSA-N 192.258 2.463 0 40 AEAB COc1ccc(C)c(C(C)=O)c1 34070801 GTDORSWMHIIHPW-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB O[C@@H]1CCC[C@H]1Cc1ccccc1 34622059 OWWHRTUEIUFQKM-NWDGAFQWSA-N 176.259 2.390 0 40 AEAB in-vitro Cc1cnc2c(C)cccc2n1 39134381 GUZOJBWWSBCFRH-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB COc1ccc([C@H](O)C2CC2)c(C)c1 40246042 BYQXCYVCZSOHQV-GFCCVEGCSA-N 192.258 2.447 0 40 AEAB in-vitro CC(C)Nc1ccc(F)cn1 41045284 FCUGCNFRPLKKJB-UHFFFAOYSA-N 154.188 2.041 0 40 AEAB CCCCOCC[C@@H]1CCCNC1 42771749 UEQUGOOXOXZCQN-NSHDSACASA-N 185.311 2.193 0 40 AEAB O=C(O)c1ccc2cccc(O)c2c1 62719633 ZPCQQOXOXNMOIJ-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB CC(C)C[C@@H]1CC[C@H](N)C1 77260335 VVUYXYQEODWUGF-IUCAKERBSA-N 141.258 2.160 0 40 AEAB COc1ccc2cnc(Cl)nc2c1 79065372 AYOXOMXNWRXDGY-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB in-vitro Cc1ccc([C@@H]2C[C@H]2CCO)cc1 685936316 QFEXYWKVZDHTOE-NEPJUHHUSA-N 176.259 2.481 0 40 AEAB CCCOC1C[C@@H](C)C(O)[C@H](C)C1 1687118 ZSBSCRJAILDMEV-NKVNRFPTSA-N 186.295 2.209 0 40 AEAB CN[C@H](C)CCC(C)C 2000687 VFQPKDNSCZTUMI-MRVPVSSYSA-N 129.247 2.031 0 40 AEAB Cc1cc(C)c(CC(=N)NO)cc1C 2547475 UWFFFYUZWGMDGO-UHFFFAOYSA-N 192.262 2.110 0 40 AEAB c1ccc(C2=NCOCS2)cc1 3633850 MRTPGSSIOAIVED-UHFFFAOYSA-N 179.244 2.112 0 40 AEAB CC(C)C(=O)CC(=O)C(C)(C)C 4353701 KLKRGCUPZROPPO-UHFFFAOYSA-N 170.252 2.217 0 40 AEAB Cc1cccc2cc(C=O)[nH]c12 16941635 WEAKVBPGCWZRSD-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB in-vitro C/C=C\c1ccccc1O 31333877 WHGXZPQWZJUGEP-DJWKRKHSSA-N 134.178 2.425 0 40 AEAB CCc1cc(C(=O)N(C)C)sc1C 33026239 RWQFGZVZYWYTKB-UHFFFAOYSA-N 197.303 2.321 0 40 AEAB COc1cccc(N)c1C(F)(F)F 34142285 PBJBDVWRFMTPOI-UHFFFAOYSA-N 191.152 2.296 0 40 AEAB Nc1cccc(F)c1OC(F)F 47203252 FGBYHDPFRBGTBB-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB O[C@H]1CCCC[C@H]1c1cccnc1 53751422 OIYALRNKMPRASO-QWRGUYRKSA-N 177.247 2.100 0 40 AEAB Nc1ccc(-c2cc[nH]c2)cc1 74941881 SSQSNPRAYLAVKG-UHFFFAOYSA-N 158.204 2.264 0 40 AEAB in-vitro c1cc2c3c(c1)CNC[C@H]3CCC2 82784343 FWXHYOOMTHUMDF-LLVKDONJSA-N 173.259 2.210 0 40 AEAB Oc1ccc([C@@H]2CCCCN2)cc1 82869896 YDYOXZKGPNTYAV-NSHDSACASA-N 177.247 2.207 0 40 AEAB C[C@@]12CC[C@H]3[C@@H](C[C@]31C)C2=O 100287928 GKZKZITYBMINAL-GOZTYBTRSA-N 150.221 2.012 0 40 AEAB CC[C@@H](N)c1ccc(C)nc1Cl 104509103 HINSDCRUIOTLFA-MRVPVSSYSA-N 184.670 2.453 0 40 AEAB Cc1ccccc1-c1cnon1 953049432 RTLFXQHEMGBVBC-UHFFFAOYSA-N 160.176 2.045 0 40 AEAB C[C@H]1OC(=O)c2cc(Cl)ccc2O1 1621034 UWKGXWZKOXUGDG-RXMQYKEDSA-N 198.605 2.235 0 40 AEAB Cc1nnc(Nc2ccccc2)o1 1639044 SHLMUYASEZEYLV-UHFFFAOYSA-N 175.191 2.122 0 40 AEAB COc1ccccc1[C@H](O)C(C)C 2042330 OBDRXZMOQALFEF-LLVKDONJSA-N 180.247 2.385 0 40 AEAB COc1ccc([C@](C)(O)C2CC2)cc1 5572894 YJOUFYGLJJLZDH-GFCCVEGCSA-N 192.258 2.313 0 40 AEAB CC(C)OC(=O)c1ccc(F)cc1 6328014 HDLDBBNWMRJNNP-UHFFFAOYSA-N 182.194 2.391 0 40 AEAB CC1=C(C)N(C)CCC1 6654944 NBYIBMAPRBKANF-UHFFFAOYSA-N 125.215 2.006 0 40 AEAB Cc1cc(N2CCCCC2)nc(C)n1 12016453 DNPRJYOOTGXBKE-UHFFFAOYSA-N 191.278 2.084 0 40 AEAB Oc1[nH]c(=S)nc2ccsc12 20281538 SZDUJHZOLZGLMV-UHFFFAOYSA-N 184.245 2.059 0 40 AEAB CC(C)(C)C1CCC(NCCO)CC1 20305911 GLTPKCIAVBLXFT-UHFFFAOYSA-N 199.338 2.173 0 40 AEAB C[C@H]1CCCN(C(=O)C2CCC2)C1 33023554 UGZMVIDZDCFXML-VIFPVBQESA-N 181.279 2.045 0 40 AEAB CCOC(=N)Cc1ccccc1F 38810391 CVCVYWVSNKQSJU-UHFFFAOYSA-N 181.210 2.382 0 40 AEAB CC[C@](C)(N)c1nc(C)cs1 41059530 IENJVAGPJNDVCO-QMMMGPOBSA-N 170.281 2.035 0 40 AEAB in-vitro C[C@H]1Cc2ccc(F)cc2[C@H]1N 41167929 GPGHAZNTOBSQFP-WKEGUHRASA-N 165.211 2.018 0 40 AEAB in-vitro C[C@H](N)c1ccc(Cl)nc1Cl 83591883 TZTTUKHATVHCRK-BYPYZUCNSA-N 191.061 2.408 0 40 AEAB NCc1ccc2ccsc2c1 89195379 SSMPCCLGNOQIGC-UHFFFAOYSA-N 163.245 2.360 0 40 AEAB Cc1ccc(C[C@@H](C)O)cc1F 96543444 QNRUVNUTCHGUTG-MRVPVSSYSA-N 168.211 2.057 0 40 AEAB COc1cc(C=O)c(F)c(F)c1C 98210769 YUEOIQGYOZIHIN-UHFFFAOYSA-N 186.157 2.094 0 40 AEAB C1=CC[C@@]23[C@H]4CC[C@]2(C1)[C@H]43 105027296 OZISRXYVNRXOQQ-QEYWKRMJSA-N 132.206 2.363 0 40 AEAB CC(C)[C@H]1N[C@H](C)Cc2[nH]ccc21 223709358 WQXKMSMPJKPBFU-LDYMZIIASA-N 178.279 2.246 0 40 AEAB Fc1ccccc1Oc1cnccn1 231407198 ARJZWZIUKRCWHV-UHFFFAOYSA-N 190.177 2.408 0 40 AEAB N[C@H](c1ccc(F)c(F)c1)C1CC1 3739143 HSTXBPDMFUVKHT-JTQLQIEISA-N 183.201 2.375 0 40 AEAB CC[C@@H](NC)c1cccc(OC)c1 11757523 HMKCUQZSTHVKEN-LLVKDONJSA-N 179.263 2.366 0 40 AEAB in-vitro C[C@@H]1CCCC[C@@H]1NC(=O)C1CC1 12985381 ZJHNMIPNXREJNK-SCZZXKLOSA-N 181.279 2.091 0 40 AEAB Fc1cccc([C@H]2CCCNC2)c1 14628975 BYQNFDWRXQRLOL-JTQLQIEISA-N 179.238 2.293 0 40 AEAB in-vitro OCc1c(O)ccc2ccccc12 21953278 XKGYFYNLSLYSMQ-UHFFFAOYSA-N 174.199 2.038 0 40 AEAB CCN[C@@H](C)Cc1ccsc1 38131091 LQLIDJMRHPTFRR-QMMMGPOBSA-N 169.293 2.289 0 40 AEAB in-vitro CCN(C(=O)c1occc1C)C1CC1 65542508 DWMCDFQOJYIBAH-UHFFFAOYSA-N 193.246 2.213 0 40 AEAB CCNc1noc2cccc(F)c12 72208998 ZQYVGUHRLMBYRY-UHFFFAOYSA-N 180.182 2.399 0 40 AEAB CSc1cc(F)cc(C(=O)O)c1 90413341 ZSEWNFQVEKASQW-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB CC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1CC2 100012182 JXDQGPOVAYXKBT-DCAQKATOSA-N 180.247 2.152 0 40 AEAB CC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 100222996 HQFXOWPCBCGBCD-OPRDCNLKSA-N 152.237 2.402 0 40 AEAB CCCCCC(=O)[C@@H]1CCCCN1 167700550 OFAIQLAVFJWYQT-JTQLQIEISA-N 183.295 2.278 0 40 AEAB Cc1ccc(C[C@H]2C[C@@H]2C(=O)O)cc1 216172401 ZWMANMDFOKRQDJ-QWRGUYRKSA-N 190.242 2.258 0 40 AEAB OCC1(C(F)(F)F)CCCC1 216239544 FQMLZFAOOOZAIM-UHFFFAOYSA-N 168.158 2.101 0 40 AEAB CC(=O)Oc1ccc(Cl)cc1C=O 1704592 KXWQJKOWGGPRQB-UHFFFAOYSA-N 198.605 2.078 0 40 AEAB Cc1csc([C@@H]2CCCN2)c1 3732489 XMFQQZAUFQWXEB-QMMMGPOBSA-N 167.277 2.481 0 40 AEAB CC[C@H](Oc1ccccc1F)C(=O)O 4892621 DLYKJZCWTHWNBH-QMMMGPOBSA-N 198.193 2.068 0 40 AEAB in-vitro C[C@H]1CNc2c(F)cccc2C1 11987290 UOSXXBLLYXQCKI-SSDOTTSWSA-N 165.211 2.430 0 40 AEAB Cc1cc(C(F)(F)F)on1 12398509 BZKMEDLXICLGEE-UHFFFAOYSA-N 151.087 2.002 0 40 AEAB COc1ccc(SC(C)=O)cc1 32179501 JSOQLSKHJCYEOF-UHFFFAOYSA-N 182.244 2.334 0 40 AEAB CC[C@@H](C)N[C@@H](CO)c1ccccc1 38116344 VRNCZIFXNYZBBD-PWSUYJOCSA-N 193.290 2.108 0 40 AEAB CC[C@H](CC(F)(F)F)C(=O)O 38865204 ZNYVBGOPXCRMCX-SCSAIBSYSA-N 170.130 2.050 0 40 AEAB Fc1ccc2c(Cl)c[nH]c2n1 44712812 XFIYBNNMQGYYTG-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB Fc1ccc2c(c1)CC[C@]21CCCN1 66347959 MCQVKKSUGHTDKI-GFCCVEGCSA-N 191.249 2.351 0 40 AEAB CCS[C@@H]1CCCC[C@H]1N 72291163 VCJOVLJFAWUNMO-HTQZYQBOSA-N 159.298 2.009 0 40 AEAB in-vitro O=C(O)c1ccc2sccc2c1O 82893962 ZMMFSNBBTAUDRM-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB CC[C@@H](OC)c1nccc(Cl)n1 96529201 PBUQNIVQXRSAKT-ZCFIWIBFSA-N 186.642 2.228 0 40 AEAB O=C(O)[C@H]1CC[C@H](C(F)(F)F)C1 107459968 NYAYYEZWRSHEMJ-WHFBIAKZSA-N 182.141 2.050 0 40 AEAB in-vitro C[C@@]12CC(=O)CC[C@H]1C2(F)F 144105664 TUSUTPKONKMRBD-RNFRBKRXSA-N 160.163 2.011 0 40 AEAB CCc1cc(Cl)c2[nH]nnc2c1 216733097 GKFJNRXYYQCWSI-UHFFFAOYSA-N 181.626 2.174 0 40 AEAB Clc1cccc([C@@H]2CCCN2)n1 3732507 GBUAOTWEEYSOGG-ZETCQYMHSA-N 182.654 2.160 0 40 AEAB CCCCC(=O)N1CCC[C@H](C)C1 5217440 XMYZXGRJFKLGLI-JTQLQIEISA-N 183.295 2.435 0 40 AEAB CC[C@H](C)C[C@@H](C)NC 5924827 FEDBJCMDAJPNJY-JGVFFNPUSA-N 129.247 2.031 0 40 AEAB Cc1ccc(NC(=O)OC(C)C)nc1 11535818 YCNDTYXMNAYDSS-UHFFFAOYSA-N 194.234 2.347 0 40 AEAB Cc1ccc(-c2cnc(CN)o2)cc1 11586984 KHNHSJOUAATFPQ-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB in-vitro Nc1ccc(OCC(F)F)c(F)c1 12395417 XZEYQOUBTCFXRD-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB CC(=O)c1cncc2ccccc12 35269667 XLJRDBSCZSXFNM-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB CC[C@@H](C)Nc1ncc(C)cc1N 36226338 ILABLAFLIVYWED-MRVPVSSYSA-N 179.267 2.183 0 40 AEAB Fc1cccc(NC2CCOCC2)c1 36304014 FRHVUMCYJFROSX-UHFFFAOYSA-N 195.237 2.417 0 40 AEAB in-vitro CCCNc1ccc(O)cc1 37132205 LEPIYBYPRPWIAA-UHFFFAOYSA-N 151.209 2.214 0 40 AEAB CC(=O)c1ccc2c(ccn2C)c1 39203643 XQQNYKROVSVLHR-UHFFFAOYSA-N 173.215 2.381 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2CN)cc1C 40917131 IISDSVXMEHMWAL-VXGBXAGGSA-N 175.275 2.366 0 40 AEAB Cc1ccc(CC(=O)O)cc1Cl 43502585 BHGQSYHHKWNLNZ-UHFFFAOYSA-N 184.622 2.276 0 40 AEAB FC(F)(F)C[C@H]1CCCCN1 76595847 FLHQWKPRNVRGCE-ZCFIWIBFSA-N 167.174 2.081 0 40 AEAB CC(C)[C@H]1C[C@H](N)c2ccccc2O1 82389500 QQKDXQOPZWWMNG-CMPLNLGQSA-N 191.274 2.494 0 40 AEAB Cc1cccc([C@H](N)CC(C)C)n1 82451519 PUMDKADDMHGLSU-SNVBAGLBSA-N 178.279 2.436 0 40 AEAB Cc1ccccc1[C@H](F)C(=O)O 83823277 YKQDYGQMTVILLC-QMMMGPOBSA-N 168.167 2.090 0 40 AEAB Nc1cccc(Nc2ccccc2)n1 83825404 FCNRZONWSGOYKL-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB COc1ccccc1NC(=O)C1CC1 362350 OPIVMMOORNNCIJ-UHFFFAOYSA-N 191.230 2.044 0 40 AEAB CC([C@H]1CCCC1=O)[C@H]1CCCC1=O 1642194 YUCLXLUEJODABX-NXEZZACHSA-N 194.274 2.361 0 40 AEAB C1CCc2nc3c(nc2C1)CCCC3 1843071 JYYRTWNCBVRKMN-UHFFFAOYSA-N 188.274 2.234 0 40 AEAB endogenous,in-man CC[C@H](C)CC[C@H](C)O 2003105 FYMBAYNKBWGEIK-YUMQZZPRSA-N 130.231 2.194 0 40 AEAB in-vitro Clc1ccc(COC[C@@H]2CO2)cc1 3389526 ZDNBCVOWXDVDPK-SNVBAGLBSA-N 198.649 2.255 0 40 AEAB in-vitro Cc1ccc(-c2n[nH]c(C)n2)cc1 5683964 KVSHFDWFTYTPOG-UHFFFAOYSA-N 173.219 2.089 0 40 AEAB Cc1cccc(C[C@H](C)CN)c1 11974932 QDYRZRSOIXMBOD-JTQLQIEISA-N 163.264 2.132 0 40 AEAB O=C(c1ccccc1Cl)N1CCC1 12928529 YJEKLDXHFIZSAV-UHFFFAOYSA-N 195.649 2.186 0 40 AEAB CCCC(=O)N1[C@@H](C)CC[C@H]1C 18082451 PODLTVKZORJARV-DTORHVGOSA-N 169.268 2.186 0 40 AEAB Clc1ccc2c(c1)[C@H]1O[C@H]1C2 19796217 FXFBGEDPBBRUFN-DTWKUNHWSA-N 166.607 2.336 0 40 AEAB in-vitro C[C@H]1CCC[C@@H](NCCCN(C)C)C1 19958251 MYMABUQQEZBLRB-NWDGAFQWSA-N 198.354 2.106 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1ccc(F)cc1 20392336 DGSJYFZPAXUHCL-BKDNQFJXSA-N 179.238 2.276 0 40 AEAB CC(C)C[C@@H](N)[C@H](O)c1cccs1 32009799 WCWGGHDZPYNFMJ-SCZZXKLOSA-N 199.319 2.155 0 40 AEAB in-vitro COc1ccc(C(C)(C)O)c(C)c1 39641593 SOTINEMCPZZCGC-UHFFFAOYSA-N 180.247 2.231 0 40 AEAB CC1(C)C[C@H](N)c2ccccc21 41167729 FVTHKMZSEWUHSO-JTQLQIEISA-N 161.248 2.368 0 40 AEAB in-vitro O=C(c1cc(F)cc(F)c1O)C1CC1 52068540 IWBOTNQCVJHHIW-UHFFFAOYSA-N 198.168 2.263 0 40 AEAB Fc1ccc([C@@H]2NCCS2)cc1 52537781 SPVFGDPOEAQORJ-SECBINFHSA-N 183.251 2.161 0 40 AEAB in-vitro Cc1cccc(COCC(C)(C)N)c1 70837918 XQXOYCIZQOMMJZ-UHFFFAOYSA-N 193.290 2.249 0 40 AEAB Cc1cccnc1[C@H]1CCCN1C 72211118 JJLIKMUSXYQPBX-SNVBAGLBSA-N 176.263 2.157 0 40 AEAB C[C@@H]1C[C@H]1c1ncc(C=O)s1 82163873 VSACYAONIVUIDS-IYSWYEEDSA-N 167.233 2.079 0 40 AEAB in-vitro CC1(C)CC[C@@](N)(C(F)(F)F)C1 87773589 XDZFNHRTWSYVEE-ZETCQYMHSA-N 181.201 2.456 0 40 AEAB COc1ccc(F)c(Cl)c1C=O 95917652 ZMHNXAZNZZEWIN-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB CC(F)(F)c1ccccc1C(=O)O 98213468 DXVYQPFJNAMVLH-UHFFFAOYSA-N 186.157 2.497 0 40 AEAB S=c1nc(-c2ccc[nH]2)cc[nH]1 100116164 SVEVHLYIRDEOKB-UHFFFAOYSA-N 177.232 2.134 0 40 AEAB CCc1ccc(CNCC(C)C)[nH]1 226019272 NSWGJKATDKEBIY-UHFFFAOYSA-N 180.295 2.323 0 40 AEAB c1nc(OC2CCC2)cc(C2CC2)n1 585651657 GBMJJYNLJPWHCY-UHFFFAOYSA-N 190.246 2.285 0 40 AEAB Oc1cccc(NCC(F)F)c1 1083811026 NSOPEDYRLMBMKE-UHFFFAOYSA-N 173.162 2.069 0 40 AEAB CC1(C)C[C@@H](O)c2ccccc21 2007802 JYSNWEPTBXFJSP-SNVBAGLBSA-N 162.232 2.401 0 40 AEAB CC(=O)N(C)c1ccccc1Cl 2243828 SHWDMQXUSIUGJW-UHFFFAOYSA-N 183.638 2.323 0 40 AEAB CC(=O)c1cc(C)cc(F)c1 2527806 KFJMZDKKROJRHE-UHFFFAOYSA-N 152.168 2.337 0 40 AEAB Cc1onc(Br)c1C 4198776 DAXZHUKWIUJHGU-UHFFFAOYSA-N 176.013 2.054 0 40 AEAB CC[C@H](NC)c1cccc(OC)c1 11757524 HMKCUQZSTHVKEN-NSHDSACASA-N 179.263 2.366 0 40 AEAB in-vitro CCc1cc(O)c(CC)cc1O 19075665 YZDIUKPBJDYTOM-UHFFFAOYSA-N 166.220 2.223 0 40 AEAB CC[C@@H]1CCCC[C@@H]1OCC(=O)O 19519507 FHYDVIGWMAEWKW-BDAKNGLRSA-N 186.251 2.056 0 40 AEAB in-vitro CCc1cccc(C[C@H](C)O)c1 34075696 CEQZACOJFRFICU-VIFPVBQESA-N 164.248 2.172 0 40 AEAB Cc1ccc(NC(=O)C2CC2)c(O)c1 40161083 FIEZAOQZGZYEKV-UHFFFAOYSA-N 191.230 2.049 0 40 AEAB CC[C@H](O)Cc1cc(C)ccc1OC 50706386 GVDSUTPHBPPMCW-NSHDSACASA-N 194.274 2.317 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1cccc(F)c1 62713956 CGKNOLNKJQLLMN-BKDNQFJXSA-N 180.222 2.310 0 40 AEAB Cc1cccc(C2(N)CC2)c1C 71495678 PZCLBPOTFXDNRI-UHFFFAOYSA-N 161.248 2.251 0 40 AEAB Br/C=C\Br 85478952 UWTUEMKLYAGTNQ-UPHRSURJSA-N 185.846 2.247 0 40 AEAB in-vitro OCc1cncc(-c2ccsc2)c1 91351666 GNHNVVISNPPJFB-UHFFFAOYSA-N 191.255 2.302 0 40 AEAB in-vitro Cc1cc(F)ccc1CC(C)(C)O 95729168 VBSPMAUSJSIJMN-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB CC[C@@H](C)NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 102181507 RAFFKKVCWYQIGG-DBIOUOCHSA-N 195.306 2.337 0 40 AEAB O=Cc1c[nH]c2cncc(Cl)c12 198833727 PRHASNFUGNGNIM-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB F[C@H]1CCCCC12CCNCC2 953062722 AMEVJBGVUJSXOY-VIFPVBQESA-N 171.259 2.268 0 40 AEAB Cc1cc2nsnc2cc1C 60407 QQCMLCGOLBUDJF-UHFFFAOYSA-N 164.233 2.308 0 40 AEAB CC(C)=Cc1ccno1 1703390 XXWXYGQLNJQRNM-UHFFFAOYSA-N 123.155 2.098 0 40 AEAB CCCC[C@@H](C)CC(=O)O 2578913 DVESMWJFKVAFSP-SSDOTTSWSA-N 144.214 2.287 0 40 AEAB CC[C@@]1(O)CCC[C@H](C)C1 3846051 DWOSOCLEZSERQX-DTWKUNHWSA-N 142.242 2.338 0 40 AEAB Nc1ccc2nc(C3CCC3)[nH]c2c1 19504940 YZMUYZRVSLJPIN-UHFFFAOYSA-N 187.246 2.413 0 40 AEAB in-vitro COc1cccc(-c2ccccn2)n1 32222765 ZYJZKPCXIIAKKJ-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB in-vitro CCNCCc1ccc(C)cc1 36154447 XLDYKLCNACWFKX-UHFFFAOYSA-N 163.264 2.147 0 40 AEAB COc1cccc2cc(C=O)cnc12 39090265 HDDHMFWOMKQSGB-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB NC[C@H]1C[C@@H]1c1ccccc1Cl 40979743 XOCMLQNBDBALRQ-APPZFPTMSA-N 181.666 2.402 0 40 AEAB NCCc1ccc(C(F)F)cc1 44373079 CJYIGUCFLFKBJC-UHFFFAOYSA-N 171.190 2.125 0 40 AEAB CC(C)Oc1ccccc1CC(=O)O 44374464 MSFLKDPXWDHGHU-UHFFFAOYSA-N 194.230 2.101 0 40 AEAB in-vitro CC(=O)Nc1ncc(Cl)cc1C 57353710 RNAMCZZIYAYFRI-UHFFFAOYSA-N 184.626 2.002 0 40 AEAB CCc1ccc2c(c1)CNCCC2 57935903 RYHJWTLNPMCJKM-UHFFFAOYSA-N 175.275 2.285 0 40 AEAB CC(C)CC1(C(=O)O)CCC1 71256942 USBGKMQRCNIFRV-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB in-vitro C[C@H](N)c1ccc2ncsc2c1 82397692 ZOWXJJFJILFTCE-LURJTMIESA-N 178.260 2.316 0 40 AEAB in-vitro CC1(C)C(=O)Nc2cc(F)ccc21 82587926 PYIOIVVNDDWUBF-UHFFFAOYSA-N 179.194 2.055 0 40 AEAB CC(C)CCN1CCC2(CC1)COC2 96051232 RESOPUNYCNFHRS-UHFFFAOYSA-N 197.322 2.145 0 40 AEAB CC(=O)OC[C@H]1C[C@H]2C=C[C@H]1CC2 100012188 JXDQGPOVAYXKBT-GARJFASQSA-N 180.247 2.152 0 40 AEAB COC(=O)c1cc(C2CCCC2)on1 261271789 JTGYFWXGDQIJFA-UHFFFAOYSA-N 195.218 2.119 0 40 AEAB COc1cccc(N=S(C)(C)=O)c1 521401374 OYOWXLPQVMCSTI-UHFFFAOYSA-N 199.275 2.054 0 40 AEAB C[C@H](O)c1c[nH]c2ccccc12 2539066 UHVJRCGECUWUJB-ZETCQYMHSA-N 161.204 2.221 0 40 AEAB C[C@H]1CCN[C@H](c2cccn2C)CC1 4218646 PBOFPZWAILWPJL-MNOVXSKESA-N 192.306 2.476 0 40 AEAB in-vitro CCOc1ccc(Cl)cc1CCN 11957950 RFGXZKPIGJTVNC-UHFFFAOYSA-N 199.681 2.240 0 40 AEAB in-vitro CCC(=O)N[C@@H]1CCCC[C@H]1C 12874423 XXVYEDZSAAYAMV-RKDXNWHRSA-N 169.268 2.091 0 40 AEAB O=C(O)[C@@H](c1ccc(F)cc1)C1CC1 19726472 QTCCKBVMVULFQI-SNVBAGLBSA-N 194.205 2.404 0 40 AEAB O=C(CO)c1ccc2ccccc2c1 27657280 HMYNGQYVXBPOEN-UHFFFAOYSA-N 186.210 2.015 0 40 AEAB CNc1ccc(F)c(C)c1 36533411 MTSBJIAISVWKNX-UHFFFAOYSA-N 139.173 2.176 0 40 AEAB COC(=O)c1sc(C)cc1C 59355161 ATJHYKAQHBXBHM-UHFFFAOYSA-N 170.233 2.152 0 40 AEAB O=Cc1ccc2cc(F)c(F)cc2n1 62567707 WULLFRHOBVUHFT-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB O=C1CCOC2(CCCCC2)C1 69853027 HPYXIUXIBPIOMM-UHFFFAOYSA-N 168.236 2.069 0 40 AEAB Cc1ccc2cc(C(=O)O)sc2n1 79198296 DYGVARGSALMHFO-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB Cc1sc(C=O)nc1C(F)(F)F 96034652 WKERDXSCGFQZGS-UHFFFAOYSA-N 195.165 2.283 0 40 AEAB in-vitro O[C@H]1C[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3 100061127 OYMNEUCLTUJMPC-HWUMTFDVSA-N 166.264 2.194 0 40 AEAB O=C(c1ccncc1F)C1CCC1 157391967 MTULNIKVIVZXOE-UHFFFAOYSA-N 179.194 2.204 0 40 AEAB CC1(C)[C@@H](O)[C@H]2CC[C@@]1(C)C2 216342113 FWLIIRMKQDLQIM-NRPADANISA-N 154.253 2.194 0 40 AEAB CCCc1ccc(CNC(C)C)[nH]1 226020479 UACKHWONTOOXEH-UHFFFAOYSA-N 180.295 2.465 0 40 AEAB CC[C@@H](N)CCCC[C@H](N)CC 226106039 FLGFTNZDECGPIR-NXEZZACHSA-N 172.316 2.021 0 40 AEAB CC[C@H](C)OC(=O)OC[C@@H](C)F 1083809853 SZCADWPBAWCFAR-RQJHMYQMSA-N 178.203 2.296 0 40 AEAB Nc1nnc(CC2CCCCC2)s1 3716247 QOSURVNXIZBWCK-UHFFFAOYSA-N 197.307 2.243 0 40 AEAB in-vitro CC(C)(C)C[C@H]1CCCN1 3732273 BNQWNEMIHJZPIZ-MRVPVSSYSA-N 141.258 2.175 0 40 AEAB in-vitro NC[C@H]1CCCC[C@@H]1C1CC1 17918148 YELFOQKIAVXWPJ-NXEZZACHSA-N 153.269 2.162 0 40 AEAB c1ccc(-c2nccs2)nc1 20356502 FZSXKNJOKINZSF-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CC[C@H](O)c1cc(F)ccc1OC 36156450 AAAIULAUADTJJG-VIFPVBQESA-N 184.210 2.278 0 40 AEAB c1ccc2c(c1)Oc1cnncc1O2 38889567 AFSVLJCWVFMRSO-UHFFFAOYSA-N 186.170 2.375 0 40 AEAB O=C(O)Cc1ccc2ccoc2c1 38949767 SFVHZPMQGRFPMM-UHFFFAOYSA-N 176.171 2.060 0 40 AEAB CC[C@H](C)n1c(=O)[nH]c2ccccc21 41205034 YXNJQIPIVGLJFD-QMMMGPOBSA-N 190.246 2.301 0 40 AEAB Nc1ccc(OC(F)F)cc1F 43472264 SHPNHKYZRBEKGY-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB in-vitro C[C@]1(C(=O)O)C[C@@H]1c1ccccc1 49805298 UXLNWWCUHTZUTE-KOLCDFICSA-N 176.215 2.265 0 40 AEAB OC[C@@H]1C[C@H]1c1cccc(Cl)c1 70452816 ZGRMQXFZBSCHKQ-WPRPVWTQSA-N 182.650 2.436 0 40 AEAB Oc1ccc(NCC(F)F)cc1 72265880 NCUGJFLIVWDFSN-UHFFFAOYSA-N 173.162 2.069 0 40 AEAB NCC1(c2ccc(Cl)cc2F)CC1 75934187 GOXQPPHDYADIJY-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB C[C@H](F)C(=O)c1ccc(F)cc1 81147045 VAMPXEKJQUKLQY-LURJTMIESA-N 170.158 2.366 0 40 AEAB O=C(O)c1coc2ccc(F)cc12 83823317 CNGNGGBYKPBLCU-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB Fc1ccc(-c2cn[nH]c2)cc1F 84931517 ZSIUVZFTJKJXLT-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB NCc1cc(F)c(Cl)cc1F 98209980 UPIRDHDEXVPHCE-UHFFFAOYSA-N 177.581 2.077 0 40 AEAB in-vitro Cc1ccc(C)c2c1O[C@@H](C)C2=O 105738224 HOMWSLZUFDFFQR-QMMMGPOBSA-N 176.215 2.267 0 40 AEAB COc1ccc2cccc(CN)c2c1 108267652 PSVMXSOXLADCMI-UHFFFAOYSA-N 187.242 2.307 0 40 AEAB O=C1C[C@@H]2CCC[C@@H](C1)C2F 225798924 MYTSAMRXYYNPDW-BQBZGAKWSA-N 156.200 2.104 0 40 AEAB CCC[C@@H]([C@@H]1CCCCC1=O)N1CC1 1674408 QGUYMNQIYFSOGT-QWRGUYRKSA-N 195.306 2.230 0 40 AEAB OCc1cc2ccccc2cc1F 1729859 SZKJZLMLTYIRCP-UHFFFAOYSA-N 176.190 2.471 0 40 AEAB CCCCCCC(=O)N(C)C 2039908 YIPTXVFOZPQVLT-UHFFFAOYSA-N 157.257 2.045 0 40 AEAB in-vitro CNC[C@@H](O)[C@@]1(C)CC[C@H](C)C1(C)C 3846192 GNYKHQJGTQHNQT-HOSYDEDBSA-N 199.338 2.029 0 40 AEAB CC[C@H](C)C(=O)N1CCCCCC1 5656252 BIGOZQQFGXPTQI-JTQLQIEISA-N 183.295 2.435 0 40 AEAB CC(C)[C@@H](N)c1cccc(F)c1 21299388 HMXNHQBIMAWDSQ-SNVBAGLBSA-N 167.227 2.482 0 40 AEAB Cc1c(C(=O)O)ccc(Cl)c1F 34498121 UBVRMICSRMVWNX-UHFFFAOYSA-N 188.585 2.486 0 40 AEAB CCCNc1nncc2ccccc12 35121082 ODJPMXIYEBYNHO-UHFFFAOYSA-N 187.246 2.452 0 40 AEAB COC(=O)C12CCC(F)(CC1)CC2 39281993 RHFABEWFSICBIK-UHFFFAOYSA-N 186.226 2.222 0 40 AEAB CC(C)[C@@H]1CCCC[C@H]1N 39398642 IUUHHWALHWRYPY-DTWKUNHWSA-N 141.258 2.160 0 40 AEAB in-vitro CCC(=O)Cc1ccc(F)cc1F 50885670 APLAXINGFMMWIY-UHFFFAOYSA-N 184.185 2.486 0 40 AEAB CC(C)[C@@H](C)NC(=O)c1ccco1 70224939 LZRMAVPCWKBUBS-MRVPVSSYSA-N 181.235 2.054 0 40 AEAB C[C@H]1CNc2ccccc2N(C)C1 71378530 SATJOESZGFCXCZ-VIFPVBQESA-N 176.263 2.184 0 40 AEAB in-vitro CSc1ccc([C@@H](C)N)c(C)n1 72224077 CWWBLJJIEJEOLR-ZCFIWIBFSA-N 182.292 2.132 0 40 AEAB CC(=O)c1coc(C(C)C)n1 83268348 SPOYKZNCQDQAPP-UHFFFAOYSA-N 153.181 2.001 0 40 AEAB in-vitro CC(C)OCc1ccccc1C=O 95738923 NRBRPMPIRIRSSR-UHFFFAOYSA-N 178.231 2.424 0 40 AEAB CC(C)COc1cc(F)ccc1CO 95739751 ZMVUQHSLLBDPOC-UHFFFAOYSA-N 198.237 2.353 0 40 AEAB CC[C@@H]1CC[C@H]2C[C@@H]2C1=O 218805976 YPJJVHQFKKKUJI-CSMHCCOUSA-N 138.210 2.012 0 40 AEAB OC[C@H]1C[C@@H]2CCCC[C@@H]2C1 242473348 FGVZKQNOUCXNMB-OWUUHHOZSA-N 154.253 2.195 0 40 AEAB CCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1CC2 4277193 INGCFUDUPJPKMI-UTLUCORTSA-N 180.247 2.152 0 40 AEAB NCc1ccccc1-c1cccnc1 5177651 APSSIXBEZAGJTR-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB COC(=O)NCCC1=CCCCC1 6126153 MUDNCILXSORFOO-UHFFFAOYSA-N 183.251 2.233 0 40 AEAB Nc1cc(Cl)c2ccccc2n1 14982042 WHFKEBBQPCDRND-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro Cc1ccc([C@@H](C)C(=O)O)cc1C 19726355 LYPQMQLZPPSNPG-SECBINFHSA-N 178.231 2.492 0 40 AEAB COC(=O)[C@H]1CC[C@@H](C)C1(C)C 34108030 VLHLJXQEGYPCDF-HTQZYQBOSA-N 170.252 2.232 0 40 AEAB CCc1cc2c(O)cccc2[nH]1 34559262 YLPQXAKDMDRDIG-UHFFFAOYSA-N 161.204 2.436 0 40 AEAB COc1cccc([C@H]2C[C@H]2[C@H](C)O)c1 34702400 HENGGWOFOKVLCL-KPXOXKRLSA-N 192.258 2.180 0 40 AEAB Cc1ccc2c(c1)[C@H](N)C[C@H](C)O2 35749119 ISBLLJBPRZDVGY-WCBMZHEXSA-N 177.247 2.166 0 40 AEAB CSC(=S)Nc1cccc(O)c1 36644055 NPCQLWMJAYEHPU-UHFFFAOYSA-N 199.300 2.452 0 40 AEAB CC(=O)c1ccc(C(C)C)cn1 39071403 VZGGIFJVSKCNLH-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB CC(C)CSC1CCNCC1 43501269 LNUATSKNVFBPKR-UHFFFAOYSA-N 173.325 2.128 0 40 AEAB CCC1CCC2(CC1)C[C@@H]2N 52126252 DULXRRLJJBZJQD-KYHHOPLUSA-N 153.269 2.304 0 40 AEAB FC(F)(F)/C=C/Cl 64370180 LDTMPQQAWUMPKS-OWOJBTEDSA-N 130.496 2.301 0 40 AEAB CCOC(=O)C(F)=C1CCCC1 79109770 RJFPFUUNAXBMAQ-UHFFFAOYSA-N 172.199 2.347 0 40 AEAB Cc1cc(N)c2c(c1)CCC2 82408850 AVVOGYORSGSYKE-UHFFFAOYSA-N 147.221 2.066 0 40 AEAB CCNCc1ccc2cccnc2c1 82442186 OMNIGRQKZLDLKX-UHFFFAOYSA-N 186.258 2.344 0 40 AEAB Clc1ccnc2nc(C3CC3)[nH]c12 95097360 IXMYWOKUFVCWBE-UHFFFAOYSA-N 193.637 2.489 0 40 AEAB CC1(C)[C@@H]2CC[C@@H]1CC2=O 100191654 DOCLMTQMWGMALI-RNFRBKRXSA-N 138.210 2.012 0 40 AEAB in-vitro CC1(C)[C@@H]2CC[C@](C)(O)[C@@H]1C2 100243204 YYWZKGZIIKPPJZ-MRTMQBJTSA-N 154.253 2.194 0 40 AEAB C/C=C/C=C/C=C/C=C\C(=O)O 263611683 XJMGDZBZBKBSLJ-DUSYJFJGSA-N 164.204 2.316 0 40 AEAB Cc1ccc(N)c(-c2cc(C)n[nH]2)c1 6674411 DVFGPCGFUMJVSZ-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB CCCCNC(=O)Nc1ccccn1 12421354 JNNCCTHMGBZKKX-UHFFFAOYSA-N 193.250 2.003 0 40 AEAB Oc1ccccc1C1CC1 16947851 VKTBILBRBSALKI-UHFFFAOYSA-N 134.178 2.270 0 40 AEAB Cc1ccccc1-c1nc(C=O)co1 19723014 MEHZEXAKLWTTCN-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB CCOC(=O)c1ccc(C)cc1OC 20154476 AAXLPMDTDLPTIB-UHFFFAOYSA-N 194.230 2.180 0 40 AEAB CN[C@H](c1ccccc1)c1ccccn1 21966386 IEYJNWLSRVHHMZ-CYBMUJFWSA-N 198.269 2.390 0 40 AEAB in-vitro Nc1cccnc1Oc1ccccc1 22220077 GITFEFNVRNPOHX-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro CCCc1cc(Cl)ncn1 26420705 PGPZIGLZSPQJBD-UHFFFAOYSA-N 156.616 2.083 0 40 AEAB C[C@@H]1C[C@H]1C(=O)N(C)c1ccccc1 33019602 WSVMPHNRSCTNCA-MWLCHTKSSA-N 189.258 2.305 0 40 AEAB C[C@@H](c1ccccc1)n1ccnc1 35143433 ZXIUPWHIKAQKOG-JTQLQIEISA-N 172.231 2.492 0 40 AEAB CNc1cc(-c2ccccc2)n[nH]1 39213273 RKZLEVRKZGNWES-UHFFFAOYSA-N 173.219 2.118 0 40 AEAB in-vitro CCC[C@H]1NCCC[C@H]1C 58836620 YWONHAVCGANMBH-RKDXNWHRSA-N 141.258 2.175 0 40 AEAB in-vitro CS[C@@H](C(=O)O)c1cccs1 59802479 CLYKDQITNZFTRT-ZCFIWIBFSA-N 188.273 2.237 0 40 AEAB Nc1cc(Cl)cc(F)c1F 72187984 FSECOXGMKLKTLE-UHFFFAOYSA-N 163.554 2.200 0 40 AEAB in-vitro CNCc1cccc(Cl)c1OC 75067895 JYDAPLHSFZAAMN-UHFFFAOYSA-N 185.654 2.068 0 40 AEAB CC(C)c1nc2c(s1)[C@@H](C)NCC2 75397539 LYUIEVRHMQYKKN-SSDOTTSWSA-N 196.319 2.473 0 40 AEAB c1ccc2c(c1)[C@H]1C[C@H]3N=N[C@H]1[C@H]23 100350136 JKPDPNOIHBPTCM-GWOFURMSSA-N 170.215 2.474 0 40 AEAB c1c(C2CC2)n[nH]c1C1CCOCC1 256052565 NVRSFDUOHHFYNR-UHFFFAOYSA-N 192.262 2.181 0 40 AEAB Cc1ncccc1C1=NCCCC1 18648 QOWJTQLOHSGCTR-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB Cc1noc(C)c1COC(C)C 1383223 YLDCJHZBHMUVRM-UHFFFAOYSA-N 169.224 2.216 0 40 AEAB Cc1ccccc1-c1nnc(S)o1 1510006 HNFIJWNVPWXSOL-UHFFFAOYSA-N 192.243 2.334 0 40 AEAB in-vitro CC1(C)CCC(C)(C)O1 2018946 BBLDTXFLAHKYFJ-UHFFFAOYSA-N 128.215 2.354 0 40 AEAB C[C@@H]1NC(=O)O[C@@]1(C)c1ccccc1 5064354 BMVOTYCYYDLWOF-GZMMTYOYSA-N 191.230 2.030 0 40 AEAB CCN(CC)c1ccc(O)cc1 5316449 INDIALLCZKIHFF-UHFFFAOYSA-N 165.236 2.238 0 40 AEAB Cc1ccsc1C(=O)N1CCCC1 33019283 ILAGIULBTKLXNH-UHFFFAOYSA-N 195.287 2.293 0 40 AEAB COc1ccc2ccc(N)cc2c1 34402646 OJRPPBXHGGSZIV-UHFFFAOYSA-N 173.215 2.431 0 40 AEAB Nc1ccnn1-c1ccc(Cl)cc1 37245377 IYXYXQGSWRTPHX-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CC(C)c1cc(C=O)ccn1 39051148 WRQIKRPWFZURDT-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB CC1=C[C@H]2c3ccccc3[C@@H]1C(=O)N2C 39647272 WFUKBNMIBUGPKT-NWDGAFQWSA-N 199.253 2.243 0 40 AEAB Cc1nc(Cl)ccc1[C@H](C)O 72225907 OOQNBPDEYHWPDL-LURJTMIESA-N 171.627 2.097 0 40 AEAB CCNCCCC1CCC1 82171160 LSNDZUXCSYZAPY-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB Cc1cc(CN)c(C)n1C(C)C 82587652 SEJVHAWHBXBBJM-UHFFFAOYSA-N 166.268 2.145 0 40 AEAB CCC1(CC)C(=O)[C@H](C)[C@H]1OC 88613809 FMUQKVHIGUGGFP-IONNQARKSA-N 170.252 2.027 0 40 AEAB in-vitro COC(=O)c1c(C)cc(Cl)nc1C 95830473 KEFOCFHFGZFNHO-UHFFFAOYSA-N 199.637 2.138 0 40 AEAB NCc1cccc2[nH]cc(Cl)c12 108293486 PNWLKGDPZFIROA-UHFFFAOYSA-N 180.638 2.280 0 40 AEAB O=C(O)[C]1CCCc2ccccc21 1560410037 SXMBXUMBXXBTQB-UHFFFAOYSA-N 175.207 2.030 0 40 AEAB CCc1ccc(C(C)=O)o1 1707723 XTEXFYLWOKPGFE-UHFFFAOYSA-N 138.166 2.045 0 40 AEAB in-vitro CN1C(=O)/C(=C\Cl)c2ccccc21 3130268 WUFXMRGXQKYYHF-VURMDHGXSA-N 193.633 2.243 0 40 AEAB O=C(/C=C/c1ccccc1)n1ccnc1 3861552 XVGXMXZUJNAGFZ-VOTSOKGWSA-N 198.225 2.237 0 40 AEAB CC/C=C(/C)[C@H](O)CC 5761807 CVBRKUMLJLIZGY-NFXKFNAJSA-N 128.215 2.114 0 40 AEAB O=c1c2c([nH]c3ccccc13)CCC2 8700870 XVCUDDRLBYJVEU-UHFFFAOYSA-N 185.226 2.017 0 40 AEAB CC[C@H](C)N(C(C)=O)[C@H](C)CC 13892323 MCDKWCMKCJAFSZ-DTORHVGOSA-N 171.284 2.432 0 40 AEAB Cc1ccc(C)c(O[C@@H]2CCNC2)c1 14632145 ASLMJNHTVHRJGR-LLVKDONJSA-N 191.274 2.044 0 40 AEAB in-vitro CCCNCc1c(F)cccc1F 19503939 NABIPVOLERRIMI-UHFFFAOYSA-N 185.217 2.464 0 40 AEAB NCCCc1c[nH]c2cc(F)ccc12 20269188 ROXHAXXQFCOTIE-UHFFFAOYSA-N 192.237 2.198 0 40 AEAB COc1ccc(-c2nc(C)c[nH]2)cc1 34108792 INRQSTZHILMQKD-UHFFFAOYSA-N 188.230 2.394 0 40 AEAB NC[C@@H]1Cc2cccc3cccc1c23 34135842 NWYAZKKOCBVCIC-NSHDSACASA-N 183.254 2.438 0 40 AEAB CCOc1ccc(C(C)(C)O)cc1 34350887 RZEQDGMNBWFYKO-UHFFFAOYSA-N 180.247 2.313 0 40 AEAB CCONC(=O)CCC1CCCCC1 40049094 IWSFAOIGDNXKGU-UHFFFAOYSA-N 199.294 2.415 0 40 AEAB O=C1CC(c2ccccc2F)C1 68583426 ZNHOEHONJNYTDA-UHFFFAOYSA-N 164.179 2.272 0 40 AEAB in-vitro Nc1oncc1-c1ccc(F)cc1F 80986172 WORRWKOPYJGAKW-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB C[C@@]1(C2CCCCC2)CCN1 84178857 ZQYYIYFCEPZLKJ-JTQLQIEISA-N 153.269 2.319 0 40 AEAB in-vitro CCCOC(=O)N1CCCC[C@@H]1C 1569362 KUWCTHKLLKWVPJ-VIFPVBQESA-N 185.267 2.407 0 40 AEAB CC(C)[C@H]1[C@@H](C)N1C(C)C 5104129 ANQWPSVUXKSOOT-ZDGBYWQASA-N 141.258 2.124 0 40 AEAB N[C@H]1CCCc2c(F)cccc21 8699649 YQYUGHNOJHWIJX-JTQLQIEISA-N 165.211 2.162 0 40 AEAB in-vitro CC(C)(C)c1ccc(C(=O)CN)cc1 11630520 UAEQOERWNWNIEY-UHFFFAOYSA-N 191.274 2.126 0 40 AEAB in-vitro Cc1ccc(-c2ncc[nH]2)cc1 13806088 QHNDFWPCDITBSG-UHFFFAOYSA-N 158.204 2.385 0 40 AEAB O=C1CCN(CC2CCCCC2)CC1 19512479 NDBCDBUOZCCWQQ-UHFFFAOYSA-N 195.306 2.232 0 40 AEAB in-vitro CCc1nccc2[nH]ccc12 21020014 GBAJCCMNCVYTNC-UHFFFAOYSA-N 146.193 2.125 0 40 AEAB CC[C@H]1COC(=O)N1c1ccccc1 26897094 OPPKBMFIHYYFMJ-VIFPVBQESA-N 191.230 2.422 0 40 AEAB C[C@H]1C[C@H]1C(=O)Nc1ccc(F)cc1 32975901 NSASXFCSZAZNRE-OIBJUYFYSA-N 193.221 2.420 0 40 AEAB CCCc1ccc(C(=O)COC)cc1 37346700 JDVIXKFHQNOZCP-UHFFFAOYSA-N 192.258 2.468 0 40 AEAB CNCc1ccc(-c2cccnc2)cc1 38069873 GGTJEKIMXUENGY-UHFFFAOYSA-N 198.269 2.468 0 40 AEAB Cc1ccc2c(c1)OC(C)(C)C(=O)N2 58235215 MWBXDGLGLXZQJR-UHFFFAOYSA-N 191.230 2.105 0 40 AEAB CN(C)C(=O)CCCc1cccs1 58281698 SLHQTKVAFZYEFO-UHFFFAOYSA-N 197.303 2.159 0 40 AEAB CC1(C)C2CCC1(CN)CC2 60111557 YQFPWSOMNJTJTF-UHFFFAOYSA-N 153.269 2.162 0 40 AEAB Cc1cc(C)c2c(c1)NCCO2 62498513 HOZBUSLWBZQCSC-UHFFFAOYSA-N 163.220 2.108 0 40 AEAB CCN(C(=O)[C@H]1CC=CCC1)C1CC1 69351108 DZJILEHZMZVJMW-JTQLQIEISA-N 193.290 2.354 0 40 AEAB NC1(c2ccco2)CCCC1 72226937 KNFQAFZSOPKOBX-UHFFFAOYSA-N 151.209 2.008 0 40 AEAB CC[C@@H](N)COCc1ccc(C)cc1 74496208 XSUUWXSOUJJPHT-GFCCVEGCSA-N 193.290 2.249 0 40 AEAB CC(C)[Si](C)C 196251085 KMUIVDDMCZNNEJ-UHFFFAOYSA-N 101.245 2.151 0 40 AEAB CCCCCN1CCN[C@@H]2CCC[C@H]21 218839415 GYYHYKPHSKTRQM-VXGBXAGGSA-N 196.338 2.003 0 40 AEAB Cc1c(NCC(C)C)cnn1CCF 256052547 NTVVOENGRNFVCG-UHFFFAOYSA-N 199.273 2.229 0 40 AEAB COC(=O)[C@H]1C[C@@H]1c1ccccc1C 261297234 OSULHMMCMCKFRL-MNOVXSKESA-N 190.242 2.272 0 40 AEAB CC(C)(CO)CC1CCC1 585143275 SGHJUOCVUKLYFK-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB NC1CC2(C1)CC(C(F)(F)F)C2 606301298 AMOJCEIAXDYWMT-UHFFFAOYSA-N 179.185 2.066 0 40 AEAB Cc1cccn(C)c1=S 334991 VYVCNVCQSMQCKQ-UHFFFAOYSA-N 139.223 2.063 0 40 AEAB CC(=O)Nc1cccc(F)c1C 1404067 DRWDVKWDDZYKLW-UHFFFAOYSA-N 167.183 2.093 0 40 AEAB in-vitro CC(=O)O[C@H]1C=CCCC=CC1 1710280 VMVVNNQXNCQADS-SNVBAGLBSA-N 166.220 2.214 0 40 AEAB Cc1ccc(S(=O)O)c(Cl)c1 2556496 WVUJCRYJONAROA-UHFFFAOYSA-N 190.651 2.229 0 40 AEAB CC(C)CC(=O)Nc1cccc(O)c1 11638527 BXMOHBVSRIRLDB-UHFFFAOYSA-N 193.246 2.377 0 40 AEAB CC/C=C\C/C=C/CCO 14614334 PICGPEBVZGCYBV-WWVFNRLHSA-N 140.226 2.281 0 40 AEAB endogenous,in-man O=Cc1coc(-c2ccc(F)cc2)n1 19723026 MVWWNJMHYKUXFN-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB in-vitro CCCCCCn1cc(N)cn1 20519762 YWDPYQIFDIXABS-UHFFFAOYSA-N 167.256 2.046 0 40 AEAB Nc1ccnc(Oc2ccccc2)c1 32222761 OFTDZLLFZKPIIT-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro Fc1cc(F)cc(CNC2CC2)c1 36947963 WRRVCXHKEDNRNB-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB CC[C@](C)(O)c1ccccc1OC 37415695 JPSXUYQJZXPLMQ-NSHDSACASA-N 180.247 2.313 0 40 AEAB Cc1cccc2nc(C=O)ccc12 40537981 QONYRMRAAUUHNO-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB Cc1nc(C(C)C)ccc1C(=O)O 82480666 SADSUNZSYNDTOF-UHFFFAOYSA-N 179.219 2.212 0 40 AEAB in-vitro O=C(O)Cc1cccc2ccoc12 82868796 MGSQMTWSTVFLGN-UHFFFAOYSA-N 176.171 2.060 0 40 AEAB CSc1ccc(F)c2cn[nH]c12 90413797 AAMOEXXDBJRURY-UHFFFAOYSA-N 182.223 2.424 0 40 AEAB CC[C@@H](C)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102255063 JCYGPKMLSIBCRO-VPOLOUISSA-N 193.290 2.113 0 40 AEAB CCOC(=O)[C@H]1C[C@@H]2C=C[C@@H]1CC2 136122627 INGCFUDUPJPKMI-BBBLOLIVSA-N 180.247 2.152 0 40 AEAB CCC[C@H](C)C(=O)Nc1ccncc1 477544 URYNWRIYQMXUID-VIFPVBQESA-N 192.262 2.456 0 40 AEAB Oc1ccccc1-c1ccon1 2527146 PFNKRICCWLHZFV-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB in-vitro CC[C@@H]1C(=O)Nc2ccccc21 5734823 IPHNYSQCMZUVDY-ZETCQYMHSA-N 161.204 2.132 0 40 AEAB in-vitro C[C@]1(c2ccccc2)CCCNC1 5736225 JMPNCLOLPRVYKK-LBPRGKRZSA-N 175.275 2.328 0 40 AEAB in-vitro Cc1cc(-c2ccccc2)nn1C 6070210 AVZWCCJQQCROGD-UHFFFAOYSA-N 172.231 2.396 0 40 AEAB COc1ccc([C@@H](C)CCN)cc1 11629510 IOKHUXZEUPMVDC-VIFPVBQESA-N 179.263 2.148 0 40 AEAB in-vitro COc1cc(OC)cc(SC)c1 21988668 HURHRRGCNUGGBZ-UHFFFAOYSA-N 184.260 2.426 0 40 AEAB c1c[nH]c(C2CCCCC2)n1 38312188 UHMINCSUEKRNKZ-UHFFFAOYSA-N 150.225 2.457 0 40 AEAB CCOC(=O)c1ccccc1COC 85908066 HEIQOYGOYDRJDX-UHFFFAOYSA-N 194.230 2.010 0 40 AEAB Fc1cccn2c(Cl)cnc12 89202268 MYRNZBNAZNEXTA-UHFFFAOYSA-N 170.574 2.127 0 40 AEAB CC[C@H](C)c1onc(C)c1C(=O)O 95635163 UOZSJGYNRQFJJB-YFKPBYRVSA-N 183.207 2.195 0 40 AEAB in-vitro Cc1cnccc1C(F)(F)F 96308282 GXYZZENAXLRKRI-UHFFFAOYSA-N 161.126 2.409 0 40 AEAB COC1=C[C@H]2C=C[C@@H]1C=C/C=C/2 104281312 RJLYXCOYFVOMLM-KYTHSMKRSA-N 160.216 2.445 0 40 AEAB OCc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1 104928157 AGHQXRJHVSCOGU-NXEZZACHSA-N 172.227 2.320 0 40 AEAB CC[C@@H](C)OCc1ccn(CC)n1 408715461 QDUISIRWJQVRLH-SECBINFHSA-N 182.267 2.218 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@H]2O)cc1F 585298952 VYKLHDTUWAEXAB-GHMZBOCLSA-N 195.237 2.069 0 40 AEAB Cc1nonc1-c1cc2ccccn2c1 37841 MPLQNLRECOGDDY-UHFFFAOYSA-N 199.213 2.298 0 40 AEAB CC(=O)[C@H]1CCC[C@@H]1C 1602502 SIXBTZFYFSHXJI-XPUUQOCRSA-N 126.199 2.012 0 40 AEAB O=C1C[C@H]2CCc3ccccc3[C@@H]2O1 3848145 SPIQECUWVNSJAX-BXKDBHETSA-N 188.226 2.237 0 40 AEAB CC(C)(C)C(=O)N1CCCCC1 5900755 GFUOTJRIWCNCCB-UHFFFAOYSA-N 169.268 2.045 0 40 AEAB CC[C@@H](C)OCC(F)(F)F 34207046 MKBGDEOCZAFTIH-RXMQYKEDSA-N 156.147 2.364 0 40 AEAB CCCCc1ccc(C=O)[nH]1 34253073 IDKUCMMWOOJXRI-UHFFFAOYSA-N 151.209 2.170 0 40 AEAB CC(C)CC1(O)CCCC1 37376052 LBWDLFMCZAIJTC-UHFFFAOYSA-N 142.242 2.338 0 40 AEAB in-vitro COC(=O)[C@H]1C[C@@H]1c1ccccc1F 38996537 GJYVOSIUBYVYFI-BDAKNGLRSA-N 194.205 2.102 0 40 AEAB COc1cccc2c1[C@H](N)CCC2 39089995 XLTXOTBJARCSGR-SECBINFHSA-N 177.247 2.031 0 40 AEAB CCCN1C[C@@H](C)C[C@@H](C)C1 41362865 LOSNOPKJRZHJNH-AOOOYVTPSA-N 155.285 2.374 0 40 AEAB CC(C)SC[C@H]1CCCCN1 43495433 QQFIWJXCRWHTMK-SECBINFHSA-N 173.325 2.270 0 40 AEAB O=C(O)C1CC(c2cccc(F)c2)C1 47844029 KZKUSODPOMRZBK-UHFFFAOYSA-N 194.205 2.404 0 40 AEAB in-vitro FC(F)(F)[C@H]1CCCCCN1 60280097 LUTXSAOOFHCLRO-ZCFIWIBFSA-N 167.174 2.081 0 40 AEAB CC(=O)c1ccc2c(c1)NCCC2 61997470 QWNZBFWAQSPYIG-UHFFFAOYSA-N 175.231 2.247 0 40 AEAB CC(C)(C)OC(=O)c1ccnc(F)c1 82643219 KQNXSWQMRTXJJB-UHFFFAOYSA-N 197.209 2.176 0 40 AEAB CCNCC[C@@H]1CCCC[C@H]1OC 85396481 WRGMGPCSFCUSTQ-WDEREUQCSA-N 185.311 2.191 0 40 AEAB C[C@H]1CCCCN1c1nc(N)cs1 102662924 REDLGCRMSLFKKV-ZETCQYMHSA-N 197.307 2.104 0 40 AEAB c1cncc(OCC2CCC2)c1 157800123 OGUZCSBNXQIHCV-UHFFFAOYSA-N 163.220 2.261 0 40 AEAB Cc1nn(CCF)cc1NCC(C)C 256049882 BWIQGIAKLJIWRD-UHFFFAOYSA-N 199.273 2.229 0 40 AEAB CC1(C)[C@H]2Cc3nocc3[C@@H]1C2 488799 GRGXIBOBMHBUAQ-SVRRBLITSA-N 163.220 2.360 0 40 AEAB biogenic C=Cc1ccc(CC)cn1 1586645 YQUDMNIUBTXLSX-UHFFFAOYSA-N 133.194 2.287 0 40 AEAB in-vitro CC1=CCCC(C)(C)[C@H]1CO 1690087 WFBRXMMODZGJPF-VIFPVBQESA-N 154.253 2.361 0 40 AEAB in-vitro CCCOC(C)OCCC 1847884 MISTZQJSHHTDCF-UHFFFAOYSA-N 146.230 2.186 0 40 AEAB CC(=O)NCCc1ccc(Cl)cc1 2564416 WUALHNRHDHIVKF-UHFFFAOYSA-N 197.665 2.019 0 40 AEAB CCN1c2ccc(C=O)cc2C[C@@H]1C 4998654 ZRYZVTDUVYAGGX-VIFPVBQESA-N 189.258 2.270 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@@H]21 5409938 RBMSNDOXMMVUIK-KXUCPTDWSA-N 168.236 2.128 0 40 AEAB CSc1ccnc(Cl)c1 14982424 CCXGNCREYVMEOL-UHFFFAOYSA-N 159.641 2.457 0 40 AEAB in-vitro Nc1cccc(OC(F)(F)Cl)c1 16159191 FLOJWBZQGYLBLL-UHFFFAOYSA-N 193.580 2.437 0 40 AEAB COc1ccc(CN)cc1C(C)C 41200999 OTVIYWCNACHLNK-UHFFFAOYSA-N 179.263 2.277 0 40 AEAB CCOc1ccc([C@@H]2C[C@@H]2CN)cc1 41205283 ATLDPPXBSALOLY-PWSUYJOCSA-N 191.274 2.148 0 40 AEAB CCc1nc2c(s1)[C@@H](O)CCC2 50330895 LNKIPKMIUUOOLW-ZETCQYMHSA-N 183.276 2.075 0 40 AEAB CNC[C@@H](OC)c1ccc(Cl)cc1 50482292 MLKGXEAWWNLUJX-SNVBAGLBSA-N 199.681 2.247 0 40 AEAB Nc1cc(-c2ccc(F)cc2F)on1 71790322 YKCITEAQIFSHDF-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB in-vitro CC(C)n1ccc([C@@H](C)N)c1 78405755 ZHIXBJCYOUMCRY-MRVPVSSYSA-N 152.241 2.089 0 40 AEAB O=Cc1ccc2[nH]cnc2c1Cl 82396241 LSETVCDHIWSFEY-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CC1(C)/C(=C\C(=O)O)[C@H]2CC[C@H]1C2 100098062 XXBXCBIFNWCCMR-AFWDEOAXSA-N 180.247 2.454 0 40 AEAB COC1=N[C@@H]2C=CC(C)=C[C@H]1C=C2 104278402 MHHLDORIHKKQQA-NXEZZACHSA-N 175.231 2.102 0 40 AEAB COc1ccc([C@@H]2C[C@H]2[C@H](C)N)cc1 108019036 JPCICFQEDATLIX-UWJYBYFXSA-N 191.274 2.146 0 40 AEAB Cc1ccc2nc(N)sc2c1F 238535932 PIBVVFCDYSGIQO-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB Cc1ccc(-n2cccc2CO)cc1 531027 DLEOMXXGHJMRLI-UHFFFAOYSA-N 187.242 2.278 0 40 AEAB CCCCC(=O)N1CCC[C@@H](C)C1 1732509 XMYZXGRJFKLGLI-SNVBAGLBSA-N 183.295 2.435 0 40 AEAB OCc1ccccc1SC(F)F 2382193 JUVQZOQEFRPHIL-UHFFFAOYSA-N 190.214 2.494 0 40 AEAB C[C@H](CCN)c1cccs1 11629487 AULYMCXFCIIRAW-SSDOTTSWSA-N 155.266 2.200 0 40 AEAB CC(C)NC(=O)CC1CCCC1 12886600 UIWNJVIFWBPVNQ-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB N=C1CCc2ccccc2N1 13014981 RREBANHDFAXBEZ-UHFFFAOYSA-N 146.193 2.022 0 40 AEAB in-vivo Cc1cc(C=O)nc2ccccc12 14983307 QDUGTKCUWCMWDD-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB O=C(O)C1CCCCCCC1 32179051 URAXDCBRCGSGAT-UHFFFAOYSA-N 156.225 2.432 0 40 AEAB in-vitro CCC(=O)N(C)C1CCC(C)CC1 32819179 WEPYQIVKENRNBL-UHFFFAOYSA-N 183.295 2.434 0 40 AEAB CCNc1cccnc1Cl 36983004 ZOCBWRJIEHXNMD-UHFFFAOYSA-N 156.616 2.167 0 40 AEAB FC1(F)C=C[C@@](F)(C(F)(F)F)O1 39264236 FYVNUWRNSNXSRE-VKHMYHEASA-N 192.058 2.394 0 40 AEAB CC(=O)Nc1ccc(F)c(C)c1 39641956 OGBZMQPBYUMNRI-UHFFFAOYSA-N 167.183 2.093 0 40 AEAB in-vitro Nc1ccccc1-c1nccs1 41579930 ZQNDGBGDULZZEN-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB CCO[C@@H](CN)c1ccc(Cl)cc1 42947895 OYCSTWZOWPYJHE-JTQLQIEISA-N 199.681 2.376 0 40 AEAB CC[C@H](C)Oc1nccnc1Cl 43536714 JNWHAELNHGGIIC-LURJTMIESA-N 186.642 2.307 0 40 AEAB in-vitro Cc1ccccc1[C@@]1(C)C[C@H]1CN 54588072 WEJVLJHDNQSLPU-JQWIXIFHSA-N 175.275 2.231 0 40 AEAB C[C@@H]1CC(=O)c2ccoc2C1 57348201 ZHULAUSPJVAEMB-ZCFIWIBFSA-N 150.177 2.045 0 40 AEAB CC[C@H](Cc1ccc(C)o1)C(=O)O 62711343 FLGDFRAOZALKNF-MRVPVSSYSA-N 182.219 2.241 0 40 AEAB O=Cc1cc(Cl)c(Cl)cn1 95761305 ONVAALUCQNVWNQ-UHFFFAOYSA-N 176.002 2.201 0 40 AEAB CC[C@@H](C)OC(=O)OC[C@H](C)F 1083809851 SZCADWPBAWCFAR-NKWVEPMBSA-N 178.203 2.296 0 40 AEAB C(=C/C1OCCO1)\c1ccccc1 1600828 JQLASNFFJHGQTK-VOTSOKGWSA-N 176.215 2.073 0 40 AEAB endogenous,in-man C/C=C\C=C\C(=O)OCCCC 8612934 SCVZKPKDMFXESQ-ZIQCHISCSA-N 168.236 2.462 0 40 AEAB CCOc1ccc(C[C@H](C)CN)cc1 11975071 CRKVZBHKBHTAEX-JTQLQIEISA-N 193.290 2.223 0 40 AEAB CCSCc1ccc(C(=O)O)o1 19869536 OZHHDODTSAEUPF-UHFFFAOYSA-N 186.232 2.231 0 40 AEAB CCC(=O)Nc1ccc([C@H](C)N)cc1 22169134 BWTIUPUITBLRGP-QMMMGPOBSA-N 192.262 2.055 0 40 AEAB in-vitro CCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 33028610 QEONNNHTLGHNNF-LPEHRKFASA-N 183.295 2.337 0 40 AEAB NCC(=O)c1cc2ccccc2s1 34371795 TZWANNUPQVSBLG-UHFFFAOYSA-N 191.255 2.043 0 40 AEAB in-vitro CN[C@@H](C)CCc1ccccc1F 38000985 MRLBCWSOGFGALZ-VIFPVBQESA-N 181.254 2.366 0 40 AEAB CCOC(=O)CCCCN=[N+]=[N-] 39217097 KDZGOQICRHVCQQ-UHFFFAOYSA-N 171.200 2.030 0 40 AEAB C[C@H]1NCCc2c(F)cc(F)cc21 52095393 YKETUYYYFULJKA-ZCFIWIBFSA-N 183.201 2.172 0 40 AEAB in-vitro Cc1ccc(F)cc1[C@@H](C)O 52138560 LJXLBNVJZYRSMC-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB in-vitro CCN(C(=O)c1ccsc1)C1CC1 65542277 DMSVLRHIPCQCSK-UHFFFAOYSA-N 195.287 2.373 0 40 AEAB O=C(O)c1cc(C2CCCCC2)on1 74245201 MUPJTIPMJXOUGX-UHFFFAOYSA-N 195.218 2.421 0 40 AEAB CCC[C@@H]1CCC[C@H]1C(=O)O 75542827 JUMCIIRECKFOCL-HTQZYQBOSA-N 156.225 2.287 0 40 AEAB C[C@@H](CO)c1cccc(Cl)c1 78946154 RMWJEAVTPAPDOR-ZETCQYMHSA-N 170.639 2.436 0 40 AEAB O=Cc1cc2cc(Cl)ncc2[nH]1 82396243 PRJIJWIQHCSAOD-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CCCOc1c(C)cccc1CO 95095195 XCXBPSFRZGGOLU-UHFFFAOYSA-N 180.247 2.276 0 40 AEAB CC(=O)c1ccc2c(n1)CCCC2 205794716 ILSYDBDEUJGBFI-UHFFFAOYSA-N 175.231 2.163 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1cccc(F)c1 242463428 DBBABYOHPNDKJL-SWPVVBRQSA-N 179.238 2.276 0 40 AEAB CC(C)=C[C@H]1[C@H](C(=O)N(C)C)C1(C)C 478228 UFASWCQBRHQPBJ-VHSXEESVSA-N 195.306 2.313 0 40 AEAB CC(C)(C)[C@H]1CS1 5354793 KEPSIDHSAFAUSG-RXMQYKEDSA-N 116.229 2.148 0 40 AEAB CCCCC[C@@H](C)NC(=O)OC 5464427 FYIMEEKHKSJKDP-MRVPVSSYSA-N 173.256 2.311 0 40 AEAB CC(=O)NCCc1cccc(Cl)c1 5900005 XEAJJALTMKXWDK-UHFFFAOYSA-N 197.665 2.019 0 40 AEAB CC(C)C1CCC(CO)CC1 14588590 KHWTYGFHPHRQMP-UHFFFAOYSA-N 156.269 2.441 0 40 AEAB O=[N+]([O-])/C=C\C=C\c1ccco1 17021273 VVYPXKHTNVZRQI-REUFWYNESA-N 165.148 2.083 0 40 AEAB CC(C)(N)[C@H](O)c1ccccc1Cl 19684223 BZQXKOMINIMWBU-SECBINFHSA-N 199.681 2.111 0 40 AEAB CCOC(=N)Cc1ccc(F)cc1 36373227 NXDPOCCPJWBKTD-UHFFFAOYSA-N 181.210 2.382 0 40 AEAB CC(F)(F)c1ccc(N)cc1 67172022 IHKSZIKBHBCDBK-UHFFFAOYSA-N 157.163 2.381 0 40 AEAB Cc1cc(C)n(-c2ccccc2)c(=O)c1 73658803 QSZGEYSMLUYOFO-UHFFFAOYSA-N 199.253 2.454 0 40 AEAB NCC1(Cc2ccccc2)CCC1 74941782 LFQUDPUKJQUQHR-UHFFFAOYSA-N 175.275 2.358 0 40 AEAB in-vitro CC[C@H](C)n1ccc(COC)n1 85020395 SRENJPVDNJECJY-QMMMGPOBSA-N 168.240 2.001 0 40 AEAB Oc1ccccc1OCCCF 88025876 VMSZYARRDHQMSP-UHFFFAOYSA-N 170.183 2.131 0 40 AEAB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]12 100046007 RGVQNSFGUOIKFF-YBXAARCKSA-N 192.258 2.150 0 40 AEAB O=C1CCCc2nc(C3CC3)ccc21 213293057 MASJKLUJASSOLP-UHFFFAOYSA-N 187.242 2.478 0 40 AEAB c1ccc(OC2CCSCC2)nc1 585654361 HGELWGUIGLVODR-UHFFFAOYSA-N 195.287 2.356 0 40 AEAB Cc1ccc(C)n1-c1ccncc1 198129 JSXRQETUPRRBJE-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB c1cc(-c2cn[nH]c2)cs1 334182 QCHPFTILUWYZIO-UHFFFAOYSA-N 150.206 2.138 0 40 AEAB Cc1ccc(NC(=O)C(C)C)c(O)c1 1017082 YBJOZVSSYBGTSP-UHFFFAOYSA-N 193.246 2.295 0 40 AEAB CCCNC(=N)Cc1ccccc1 2018483 LEDWXWWLPLRJHX-UHFFFAOYSA-N 176.263 2.206 0 40 AEAB CC1=CCC[C@@H]1C 2507845 RIICRLQIUAAOOE-ZETCQYMHSA-N 96.173 2.363 0 40 AEAB CC[C@@H](C)CCCC(=O)O 2578915 OJTHHBCWUMTZEY-SSDOTTSWSA-N 144.214 2.287 0 40 AEAB C[C@@H](O)CCC(=O)c1ccccc1 6036246 BFPGHQLMXCDMGY-SECBINFHSA-N 178.231 2.030 0 40 AEAB C[C@H](CN(C)C)C(=O)c1cccs1 6491778 BPSKXKLXZOORBQ-MRVPVSSYSA-N 197.303 2.129 0 40 AEAB COC(=O)c1cc2[nH]ccc2s1 12912499 OSZRKQNJIOWIFE-UHFFFAOYSA-N 181.216 2.016 0 40 AEAB Cc1oc(C)c(C(=O)NC2CC2)c1C 13021383 QHHPRCLJIDRUMF-UHFFFAOYSA-N 193.246 2.097 0 40 AEAB Clc1cccc(O[C@@H]2CCNC2)c1 14632167 NDJXJUSKVNUOOH-SNVBAGLBSA-N 197.665 2.081 0 40 AEAB CCN[C@@H]1CCCC[C@H]1C 19479334 UCFBHIZLPWZXBO-RKDXNWHRSA-N 141.258 2.175 0 40 AEAB in-vitro C=C(C(=O)O)c1ccc(C)cc1 41669215 SPMMMKHRSINRIN-UHFFFAOYSA-N 162.188 2.093 0 40 AEAB CC(C)(C)Nc1ccc(C=O)cn1 72225821 PTOFQJOPYMUBLH-UHFFFAOYSA-N 178.235 2.105 0 40 AEAB NC1(c2c(F)cccc2F)CCC1 82875499 HDBXUXZFDZHWLW-UHFFFAOYSA-N 183.201 2.303 0 40 AEAB CCOC(=O)[C@]12CCCC[C@@H]1C2 196700318 KVTJUYZGMNWRCR-SCZZXKLOSA-N 168.236 2.130 0 40 AEAB Cc1cc(NCCC(C)C)n(C)n1 256054099 UXXZEZWEQOYEJA-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB CC(C)[C@@H]1[C@@H](C)N1C(C)C 1683040 ANQWPSVUXKSOOT-MGRQHWMJSA-N 141.258 2.124 0 40 AEAB C/C=C/c1ccc(OC)c(O)c1 2127297 LHJZSWVADJCBNI-ONEGZZNKSA-N 164.204 2.434 0 40 AEAB biogenic,in-vitro O=C(c1cccc(F)c1)C1CC1 2514276 AUPNNIFXPWYLBS-UHFFFAOYSA-N 164.179 2.418 0 40 AEAB CCc1cc(OC)ccc1OC 2567864 CCZCWRYUYQRBPE-UHFFFAOYSA-N 166.220 2.266 0 40 AEAB in-vitro COC(=O)C1=Cc2ccccc2[C@H]1C 3848304 MIYNHSKVLONIRL-MRVPVSSYSA-N 188.226 2.360 0 40 AEAB in-vitro O=c1[nH]cc(Cl)c2sccc12 19721602 UXAIBZJDLXCTTM-UHFFFAOYSA-N 185.635 2.243 0 40 AEAB CCOc1ccc(C2(CN)CC2)cc1 20429535 ZLLKVRVXZUQMCR-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB Cc1ccsc1-c1nnc(S)o1 26516724 JFVPDKXAJAGNTR-UHFFFAOYSA-N 198.272 2.395 0 40 AEAB NCCCc1ccc(Cl)s1 35321568 QLTBPZNOWOEBDH-UHFFFAOYSA-N 175.684 2.293 0 40 AEAB in-vitro Sc1ccnc(-c2ccccc2)n1 39121332 KTGIQHLZKVLKCB-UHFFFAOYSA-N 188.255 2.432 0 40 AEAB Cn1ccnc1-c1ccc(F)cc1 41199467 CNKALVLXLPJYIZ-UHFFFAOYSA-N 176.194 2.226 0 40 AEAB Cc1cc(F)cc([C@@H](C)O)c1 78676613 MILNJMXAYRRFJW-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB NNc1ccc(C(F)(F)F)c(F)c1 88189355 GWGXAVLWZXNOPW-UHFFFAOYSA-N 194.131 2.130 0 40 AEAB in-vitro Nc1nc(Cc2ccsc2)cs1 96124525 JEHRFAQAPRXNLK-UHFFFAOYSA-N 196.300 2.378 0 40 AEAB C[C@H]1CC[C@H](NN)c2ccccc21 96576412 MIEQBHFMKRVDOC-KWQFWETISA-N 176.263 2.088 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1cccs1 242718247 XHDAKSVCDXTSFX-BIIVOSGPSA-N 168.261 2.232 0 40 AEAB Cc1cccc(-c2oncc2CO)c1 259290849 QFLVWHVKORONIX-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB C[C@H]1CCOC2(CCCCC2)O1 154600 AUXQNFDMCKINEC-VIFPVBQESA-N 170.252 2.472 0 40 AEAB O=COCCC1CCCCC1 1687336 PRGSHIKBGBYTFX-UHFFFAOYSA-N 156.225 2.130 0 40 AEAB CC(=O)OC1=C[C@H]2C[C@@H]1[C@@H]1CC=C[C@H]21 2564422 NCAKJDRPFIITTK-GWOFURMSSA-N 190.242 2.275 0 40 AEAB Cc1ccc2c(c1)N(N=O)CCC2 4843816 LTEPWTAXLPMUAZ-UHFFFAOYSA-N 176.219 2.429 0 40 AEAB C1=C[C@@H](O[C@H]2C=CCC2)CC1 12402960 JHXDCKWLPYBHJY-AOOOYVTPSA-N 150.221 2.440 0 40 AEAB CCn1ccc2ccc(CO)cc21 20215423 DJKIKLARWURLJF-UHFFFAOYSA-N 175.231 2.154 0 40 AEAB CCCCc1nc(CC(=O)O)cs1 36220919 YAJQLVMCIADNLC-UHFFFAOYSA-N 199.275 2.113 0 40 AEAB Cc1ccc(F)c(NC#N)c1 52832272 IWPHCLLFFXGERE-UHFFFAOYSA-N 150.156 2.027 0 40 AEAB in-vitro C[C@H]1CCN[C@H](c2ccco2)C1 69940535 CIBCBUOWFZOYNS-IUCAKERBSA-N 165.236 2.340 0 40 AEAB in-vitro CCOc1cc(C)c([C@@H](O)CC)cn1 72223129 AJOYQTVWIQBONL-JTQLQIEISA-N 195.262 2.232 0 40 AEAB CN[C@H](C)c1ccn(C(C)C)c1 78405834 ZBYPDMDKPJJTTM-SECBINFHSA-N 166.268 2.349 0 40 AEAB Cc1ccc2c(c1)SCC2=O 82404225 QJONTQSRKXMSBU-UHFFFAOYSA-N 164.229 2.283 0 40 AEAB in-vitro Brc1cccn2nccc12 107365097 CVKNKNVZHOMOHD-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB in-vitro CC1(C)[C@H]2CC[C@]1(C)[C@@H]2CN 218263095 LOOLODWQRYYSIH-QXFUBDJGSA-N 153.269 2.017 0 40 AEAB Cc1cccnc1OC1CCC1 238459941 TYGNEBFNGVWLTM-UHFFFAOYSA-N 163.220 2.321 0 40 AEAB CCCCOCCOC(F)(F)F 885164081 ICMXRDBWFQYZPG-UHFFFAOYSA-N 186.173 2.340 0 40 AEAB CC(C)c1cccnc1 1680685 PUACTIIESPYWSI-UHFFFAOYSA-N 121.183 2.205 0 40 AEAB C[C@H]1CC2(CCCN2)C[C@H]1C 4200223 JQXLMQXLNVVUDS-ULKQDVFKSA-N 153.269 2.175 0 40 AEAB COC(=O)Nc1cccc(C(C)=O)c1 5900582 YHXWVQDGBRJCPQ-UHFFFAOYSA-N 193.202 2.068 0 40 AEAB CCNCc1cc(Cl)ccc1OC 7524098 ZCWVRBTXKWLARD-UHFFFAOYSA-N 199.681 2.458 0 40 AEAB Cc1ccc(C(=O)C=CN(C)C)cc1 12340060 RRVBRKWQJVEFJN-UHFFFAOYSA-N 189.258 2.253 0 40 AEAB CC1(C)[C@@H]2CC[C@H](CN)[C@H]1C2 12405035 SYJBFPCQIJQYNV-IWSPIJDZSA-N 153.269 2.017 0 40 AEAB O=C(Nc1ccccc1)C1CC1 13953909 OCHYJSATRBHPLB-UHFFFAOYSA-N 161.204 2.035 0 40 AEAB Cc1nccn1C(=O)C1CCCCC1 16363378 CNPNPAZXHRBHQA-UHFFFAOYSA-N 192.262 2.412 0 40 AEAB CNc1cccc(SC)c1 19926735 HCBMXZNWPDLTKP-UHFFFAOYSA-N 153.250 2.450 0 40 AEAB in-vitro O=C1CCCC[C@H]1N1CCCCCC1 37332617 IJRYZNMWTAVFKX-LLVKDONJSA-N 195.306 2.374 0 40 AEAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C2 40442511 AJYDSJWVRJUFMI-DTWKUNHWSA-N 197.278 2.406 0 40 AEAB COc1cccc(CC(C)(C)CN)c1 49804203 AXUJIYQQLRPYMD-UHFFFAOYSA-N 193.290 2.223 0 40 AEAB CCOC(=O)CCCC(F)(F)F 72265748 PLAAHDQADYDAIU-UHFFFAOYSA-N 184.157 2.282 0 40 AEAB Fc1ccc2nc(S)oc2c1F 75883647 UBAMSEMTGGHLSX-UHFFFAOYSA-N 187.170 2.395 0 40 AEAB COc1c(C=O)ccc(C)c1C 95095154 JAMDTAATXUUQIF-UHFFFAOYSA-N 164.204 2.125 0 40 AEAB COc1ccc(C=O)cc1OC1CC1 95709796 NUPJLUSVFMBCOM-UHFFFAOYSA-N 192.214 2.049 0 40 AEAB in-vitro O=C1C[C@@H]2CC[C@@H](C1)N2C1CCCC1 100146836 SEQOWFVBIFCUEJ-QWRGUYRKSA-N 193.290 2.125 0 40 AEAB CCNc1cc(C)c(N)c(C)c1 223772435 LFLSUAGKKAYEHX-UHFFFAOYSA-N 164.252 2.317 0 40 AEAB CNc1ncc(C(C)C)cc1C=O 242554701 MUELXOXVUYKIPX-UHFFFAOYSA-N 178.235 2.059 0 40 AEAB O=C1C[C@@H]2CCC[C@@H](C1)S2 1722009 RCONYUCQGTXZGJ-YUMQZZPRSA-N 156.250 2.004 0 40 AEAB COc1ccc2c(c1)cc(C)n2C 2166114 FODAUNMFUIXBBO-UHFFFAOYSA-N 175.231 2.495 0 40 AEAB CC(C)[C@H]1CC=C([C@@H](C)O)C1 4691891 XYPRAORYAAWJAI-BDAKNGLRSA-N 154.253 2.360 0 40 AEAB O=C(Nc1ccccn1)C1CCCC1 5395312 KSULZTPLDSHUBO-UHFFFAOYSA-N 190.246 2.210 0 40 AEAB Oc1ccc(Cl)c(O)c1Cl 6091756 FZIBSPRUZZLSGL-UHFFFAOYSA-N 179.002 2.405 0 40 AEAB in-vitro CC[C@H](C)NC(=O)c1ccsc1 12976146 WVZZCSUXTQMDJM-ZETCQYMHSA-N 183.276 2.276 0 40 AEAB CCC[C@](C)(O)Cc1cccnc1 13209036 LWDIDFHSUOSYRK-NSHDSACASA-N 179.263 2.175 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1cccc(F)c1 20594611 DBBABYOHPNDKJL-BKDNQFJXSA-N 179.238 2.276 0 40 AEAB CC1(C)Cc2ccc(C(=O)O)cc2O1 34382228 BFJALYABVAFHRI-UHFFFAOYSA-N 192.214 2.098 0 40 AEAB in-vitro CC(C)(C)Cc1nc(C2CC2)n[nH]1 41057779 NSHJCPFDSMJFPF-UHFFFAOYSA-N 179.267 2.271 0 40 AEAB c1ccc2c(c1)C[C@H](n1ccnc1)CN2 41671608 VWTHZNXJNMCGAI-NSHDSACASA-N 199.257 2.092 0 40 AEAB in-vitro CC(=O)c1c(Cl)nc2ccccn12 68575264 CFIMJRPPJPGPTN-UHFFFAOYSA-N 194.621 2.190 0 40 AEAB in-vitro Cc1ccccc1[C@H]1CSCCN1 70588115 ZSPKFMZGCLDYFF-LLVKDONJSA-N 193.315 2.373 0 40 AEAB CCc1ccc(C)c(CC(=O)O)c1 104507070 ABKHSDYMMYWDRY-UHFFFAOYSA-N 178.231 2.185 0 40 AEAB Cc1cnc(C2CCC2)o1 252492900 MWYQXPDYQRHJOY-UHFFFAOYSA-N 137.182 2.251 0 40 AEAB C[C@@H](Sc1cccs1)C(=O)O 334230 UBCAFGZJVJMJRF-RXMQYKEDSA-N 188.273 2.313 0 40 AEAB CCCc1cccnc1 967178 MLAXEZHEGARMPE-UHFFFAOYSA-N 121.183 2.034 0 40 AEAB CCOC(=O)CCCC(=O)C1CCC1 2379034 XJAPZPCKTTXUHY-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB CC(=O)C(F)(F)[C@@H](F)C(F)(F)F 4265997 XHYIGFFINCTUHK-GSVOUGTGSA-N 194.074 2.111 0 40 AEAB CC[C@H](Nc1ccccc1F)C(=O)O 8730604 CTXBVOXWIJHIKE-QMMMGPOBSA-N 197.209 2.101 0 40 AEAB CCC/C=C/[C@@H]1OC[C@H](C)O1 33844134 WMWBRDXHCMVBJG-VFPASMGPSA-N 156.225 2.104 0 40 AEAB CC(C)N1Cc2ccccc2NC1=O 34477980 INJRBQIBXQVTIO-UHFFFAOYSA-N 190.246 2.443 0 40 AEAB C[C@H]1CCC(=O)N1Cc1ccccc1 36466785 DGLZRVVVADDTMJ-JTQLQIEISA-N 189.258 2.198 0 40 AEAB in-vitro C[C@H]1Cc2c(F)cccc2C1=O 40442711 YOJRVUCOKFAOJD-LURJTMIESA-N 164.179 2.201 0 40 AEAB CC(C)(CN)Cc1ccc(F)cc1 49804181 MNEGUBWUPKEHNW-UHFFFAOYSA-N 181.254 2.353 0 40 AEAB C=CC(=O)N[C@@H](CC)c1ccccc1 51627401 CPAPKLJUFRMRMB-NSHDSACASA-N 189.258 2.440 0 40 AEAB Cc1c[nH]ccc1=S 70045245 SLPGDCCMTYJWSE-UHFFFAOYSA-N 125.196 2.053 0 40 AEAB in-vitro C1C[C@H]2C3C4[C@H](CC[C@@H]42)[C@H]13 71785901 NUFMNRYWZHLLTD-RMJMHHOKSA-N 134.222 2.298 0 40 AEAB CO[C@H](C)c1ccc([C@H](C)CN)cc1 72220210 WJQYIXDNEULABV-NXEZZACHSA-N 193.290 2.456 0 40 AEAB CCN1CCC[C@H]1c1ccco1 72221539 WURUMGUBMAZJFN-VIFPVBQESA-N 165.236 2.436 0 40 AEAB CCC(C)(CC)NC(=O)NC(C)C 79096014 OOXMANWSMGJSJM-UHFFFAOYSA-N 186.299 2.273 0 40 AEAB C[C@@H](N)c1ccc2ncsc2c1 82397693 ZOWXJJFJILFTCE-ZCFIWIBFSA-N 178.260 2.316 0 40 AEAB in-vitro CC[C@H]1Oc2c(OC)cccc2C1=O 82759535 MJVRYIDLDZOWGU-MRVPVSSYSA-N 192.214 2.049 0 40 AEAB Fc1cccc2nc(Cl)cnc12 95097342 MQNHTEGDNKDMGU-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB CC(C)CN1Cc2ccccc2C1=O 96549945 UHUFIWWDONLIHW-UHFFFAOYSA-N 189.258 2.298 0 40 AEAB CC(=O)OC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C 104125678 RCYQKGMUTZWWEY-GRLWKWRFSA-N 182.263 2.232 0 40 AEAB Fc1cc(-n2ccnn2)ccc1Cl 1775967517 VBAOHFYAITVEBS-UHFFFAOYSA-N 197.600 2.060 0 40 AEAB Cc1cc(NC(=O)CC(C)(C)C)no1 116301 MKTGQKZWFXYORI-UHFFFAOYSA-N 196.250 2.358 0 40 AEAB CCCCO[C@@H]1CCCCO1 1632738 HVHNQFALNKRKQY-VIFPVBQESA-N 158.241 2.330 0 40 AEAB CCCCOC(=O)N1CCCC1 1661118 XPZWAPFROPIRGN-UHFFFAOYSA-N 171.240 2.019 0 40 AEAB CO[C@@](C)(CC(=O)O)c1ccccc1 1720931 VIUCZCCXBUYNMX-NSHDSACASA-N 194.230 2.023 0 40 AEAB c1ccc2c(c1)Cn1cccc1CN2 2576819 POAQFKSUTQWHMZ-UHFFFAOYSA-N 184.242 2.462 0 40 AEAB COc1ccccc1-c1cncnc1 6794333 CRAIBXAQMJRPOT-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CC(C)c1ccc(CCO)cc1 15441144 MUGORNQRYUKUGN-UHFFFAOYSA-N 164.248 2.345 0 40 AEAB biogenic,in-vitro CCCCOC(=O)C(F)(F)CC 19615836 NAFILWBUFIKBOF-UHFFFAOYSA-N 180.194 2.375 0 40 AEAB Cc1cccc2c1C(=O)C[C@@H](C)O2 32171260 YFUMQFDXKKRKME-MRVPVSSYSA-N 176.215 2.349 0 40 AEAB biogenic CC1(CC(=O)O)CCCC1 36155315 ZHQAIBYWBFMHHQ-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB in-vitro Cc1cc(CN2CCCC[C@H]2C)on1 40013575 OHZQMYKXUKUHGL-SNVBAGLBSA-N 194.278 2.357 0 40 AEAB CCO[C@H](CNC)c1ccc(C)cc1 50482015 QWUVJZIZQFJVRU-GFCCVEGCSA-N 193.290 2.292 0 40 AEAB Fc1ccc(S[C@@H]2CCNC2)cc1 51783961 ZDMRCFVGYKMWGE-SNVBAGLBSA-N 197.278 2.280 0 40 AEAB CNc1nnc(SC(C)C)s1 58196553 BLVCOWZLWSUXGY-UHFFFAOYSA-N 189.309 2.080 0 40 AEAB CC(C)[C@H](N)CCc1ccco1 62102311 OQSSPKJTUARHTK-SNVBAGLBSA-N 167.252 2.196 0 40 AEAB Cc1cc(C)c2nc(C)[nH]c2c1 62152734 OCAFZLRTMGCSSI-UHFFFAOYSA-N 160.220 2.488 0 40 AEAB CC[C@H](N)c1ccc(Cl)nc1C 72225914 DLPSXGSBOVHTKL-QMMMGPOBSA-N 184.670 2.453 0 40 AEAB Fc1ccc(F)c2c1C=CCO2 72266204 QEVFHSARMKZJDY-UHFFFAOYSA-N 168.142 2.370 0 40 AEAB in-vitro CC(C)N[C@H](C)c1ccn(C)c1 78405981 IZLCGGGBGWCWPJ-SECBINFHSA-N 166.268 2.084 0 40 AEAB Cc1cccc2c1NCC21CC1 82850131 RCNANNFDGSYTLL-UHFFFAOYSA-N 159.232 2.452 0 40 AEAB COc1ccc(F)c(C(F)(F)F)n1 82895226 VEASJKVYRRUQKB-UHFFFAOYSA-N 195.115 2.248 0 40 AEAB CNC[C@H](O)[C@]1(C)CC[C@H](C)C1(C)C 103211873 GNYKHQJGTQHNQT-NHCYSSNCSA-N 199.338 2.029 0 40 AEAB CCCC[C@@H](NN)C(CC)CC 104570026 QLUZKKLUUNWDMT-SNVBAGLBSA-N 172.316 2.445 0 40 AEAB CCCCCOc1ncccc1C=O 136874399 WKDKJXULDCNXQE-UHFFFAOYSA-N 193.246 2.463 0 40 AEAB CC[C@@H](NC)c1cccs1 2047910 NDQQWHSXKZBZFJ-SSDOTTSWSA-N 155.266 2.419 0 40 AEAB CSC1=NC(C)(C)C[C@H](C)O1 3094546 QYZXECOUGBMWOR-LURJTMIESA-N 173.281 2.293 0 40 AEAB CO[C@@H]1CCc2ccccc2C1 4759042 AQZPRLBVNXQKLQ-LLVKDONJSA-N 162.232 2.190 0 40 AEAB CC(C)n1cc[nH]c1=S 12505189 ZJKICUDDIHZLHH-UHFFFAOYSA-N 142.227 2.127 0 40 AEAB in-vitro O=C(O)/C=C1\CCc2ccccc21 15767182 JSFKWMWTRVXUKG-VQHVLOKHSA-N 174.199 2.101 0 40 AEAB CNCCCc1ccc(C)cc1 19785236 CUKCLCVABIFGKY-UHFFFAOYSA-N 163.264 2.147 0 40 AEAB CCCC[C@@H](C(C)=O)C(=O)CC 31601530 CVOVHCRKJOVCFG-VIFPVBQESA-N 170.252 2.361 0 40 AEAB O=C(c1ccsc1)C1CC1 32135522 RTQWHANRORWWLD-UHFFFAOYSA-N 152.218 2.341 0 40 AEAB Nc1ccc2c(N)cccc2c1 34741842 WSKHYOXDVZCOJP-UHFFFAOYSA-N 158.204 2.004 0 40 AEAB CCCCN[C@H]1CCCC[C@@H]1OC 37198012 MCSKHMANTFPMAO-QWRGUYRKSA-N 185.311 2.334 0 40 AEAB C[C@@H]1CCc2cccnc2C1 39051696 QXBSOZVQPKHCHD-MRVPVSSYSA-N 147.221 2.206 0 40 AEAB CC(C)CC[C@@H](C)C(=O)O 40377475 ASAHZDPKCCONIV-SSDOTTSWSA-N 144.214 2.143 0 40 AEAB CN[C@H]1CCc2c(F)cc(F)cc21 42405247 NILWEOHGTROECC-JTQLQIEISA-N 183.201 2.172 0 40 AEAB CCNC(=O)Nc1cc(C)ccc1C 59202297 FDYCOKHFDXXLHW-UHFFFAOYSA-N 192.262 2.445 0 40 AEAB FC1(F)Oc2cccc(S)c2O1 60033203 UEWDZAXBUOAIAU-UHFFFAOYSA-N 190.170 2.297 0 40 AEAB Cc1nc2cccc(F)c2o1 62498461 PMICLDQQXZMSSV-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB Cc1cccc2c1C[C@H](C(=O)O)S2 62712008 VPFXCAZMCSTHAL-SECBINFHSA-N 194.255 2.096 0 40 AEAB Cc1c(F)cccc1[C@@H]1C[C@@H]1C(=O)O 70452841 WFQQUHIWMAQMQI-IUCAKERBSA-N 194.205 2.322 0 40 AEAB C/C(=C/C(=O)O)c1cccc(F)c1 71869472 VMVNCTFGRCBYFD-ALCCZGGFSA-N 180.178 2.314 0 40 AEAB Cc1cc(Cl)c(C)cn1 72202806 PKEAPXXPQSPHFU-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB in-vitro CCOc1ccc(C(=O)CC)c(C)n1 72224169 MGTOFVRGYLYIEL-UHFFFAOYSA-N 193.246 2.381 0 40 AEAB CCOc1ccccc1CC(C)(C)O 95739442 TUZNHDMFXPFQLL-UHFFFAOYSA-N 194.274 2.399 0 40 AEAB O=C(O)c1coc2cc(F)ccc12 95764195 ATVWVNCCIAXRMZ-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB in-vitro FCc1nc(Cl)cc(Cl)n1 96111265 KLSBPDXPVBWTGA-UHFFFAOYSA-N 180.997 2.253 0 40 AEAB COCOc1ccc(Cl)c(F)c1 97139012 UYGKADZIQNEDID-UHFFFAOYSA-N 190.601 2.462 0 40 AEAB in-vitro N=C1O[C@@H](c2ccccc2)C(O)=C1O 100368205 GYGWXJUBOCGYDM-VIFPVBQESA-N 191.186 2.063 0 40 AEAB N[C@H]1CCCC12CCCCC2 107398713 NKBQOEBTDKIYHY-VIFPVBQESA-N 153.269 2.448 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1c(F)cccc1F 242495134 FVXQQOGSRMRBLM-XLPZGREQSA-N 197.228 2.416 0 40 AEAB Cc1ccc(C)c2sc(NN)nc12 2455674 JDPZTUCZLBRFDA-UHFFFAOYSA-N 193.275 2.199 0 40 AEAB C[C@H]1CC[C@H](C)C(=O)C1 2507876 LUGFNAYTNQMMMY-BQBZGAKWSA-N 126.199 2.012 0 40 AEAB in-vitro CCCCCNC(=O)c1ccncc1 3164712 RFGBFUJGMVFKHW-UHFFFAOYSA-N 192.262 2.002 0 40 AEAB N[C@@H]1CCSc2ccc(F)cc21 4218800 MMNJIDRWJPJNRL-MRVPVSSYSA-N 183.251 2.321 0 40 AEAB in-vitro CC(C)[C@H]1CC[C@@H](C)[C@@H](NC(N)=O)C1 5004565 HPRAFMTVRBDXCY-UTLUCORTSA-N 198.310 2.116 0 40 AEAB CC[C@@H]1CC[C@@H](CC)O1 5651192 YKWLEIXVUHRKEF-HTQZYQBOSA-N 128.215 2.354 0 40 AEAB endogenous,in-man O=NNc1ncc(Cl)cc1Cl 6524457 BVWJLMCSCNRBEG-UHFFFAOYSA-N 192.005 2.482 0 40 AEAB CNc1ncc(Cl)cc1Cl 20023473 RZQVKCDLRMMEPT-UHFFFAOYSA-N 177.034 2.430 0 40 AEAB in-vitro C[C@H](O)c1ccnc2ccccc12 33823177 DSIDLSUPGTYHPZ-QMMMGPOBSA-N 173.215 2.288 0 40 AEAB COC(=O)[C@H]1CC[C@H](C)C1(C)C 34108031 VLHLJXQEGYPCDF-JGVFFNPUSA-N 170.252 2.232 0 40 AEAB CCCN(C)c1ccccc1N 37097961 AQKCEEDYFUOWCU-UHFFFAOYSA-N 164.252 2.115 0 40 AEAB Cc1ccc([C@H](C)CN)c(C)c1 37245676 LMGRFZDYUHOKNR-SNVBAGLBSA-N 163.264 2.366 0 40 AEAB COc1cc(-n2cccc2)ccc1N 41054370 KJNKSQOGAATKQZ-UHFFFAOYSA-N 188.230 2.068 0 40 AEAB Cc1cccc(CNc2cnccn2)c1 47852655 HMOWYARFUZAYCK-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CC[C@@H](CN)Oc1cccc(Cl)c1 49834105 MXTOYOWIOYMYDL-VIFPVBQESA-N 199.681 2.456 0 40 AEAB in-vitro OCCCOCCCc1ccccc1 62463040 JMINNHUTENQXPU-UHFFFAOYSA-N 194.274 2.018 0 40 AEAB CC(C)CO[C@@H]1CC(=O)C1(C)C 68576685 XWHNGZJGGCPHFF-SECBINFHSA-N 170.252 2.027 0 40 AEAB in-vitro CCN(CC)c1cnccc1C 98175570 DEXAZABXNMHWEA-UHFFFAOYSA-N 164.252 2.236 0 40 AEAB CC(C)(C)OCCCF 142157796 AAJLQJFZBQSMAK-UHFFFAOYSA-N 134.194 2.161 0 40 AEAB C[C@]1(CF)[C@H]2CC[C@]1(C)[C@H](O)C2 252499926 SJFZVYNLPRTAHB-JLIMGVALSA-N 172.243 2.143 0 40 AEAB CC(=O)Nc1c[nH]c2ccccc12 236737 RROJHIZQOZNMSH-UHFFFAOYSA-N 174.203 2.126 0 40 AEAB CCOC(=O)[C@H]1C[C@H]1c1ccccc1 330071 SRGUIJLJERBBCM-QWRGUYRKSA-N 190.242 2.353 0 40 AEAB Cc1cc(NN)c2cccc(C)c2n1 2564396 XDMSDOXCZHKTDD-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB in-vitro CC(=O)O/C=C/c1ccccc1 5161006 FMFHUEMLVAIBFI-BQYQJAHWSA-N 162.188 2.220 0 40 AEAB CCCC/C=C\CCO 12358877 YDXQPTHHAPCTPP-WAYWQWQTSA-N 128.215 2.115 0 40 AEAB endogenous,in-man C[C@H](N)[C@H]1C[C@@H]1c1ccccc1 20594633 VDXNKYRHOGJFPI-JMJZKYOTSA-N 161.248 2.137 0 40 AEAB in-vitro C[C@@H]1Cc2ccccc2C=N1 21987307 JATHXJMZMGXQFU-MRVPVSSYSA-N 145.205 2.050 0 40 AEAB Cc1ccccc1-n1ccnc1 26897376 TWCVCECJVZOZRM-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB O=C(Cc1ccccc1)C1CC1 32005931 RXZJHESCHPMWEK-UHFFFAOYSA-N 160.216 2.208 0 40 AEAB in-vitro N[C@@H]1CCC[C@@H]1OCc1ccccc1 33691152 JIMSXLUBRRQALI-NEPJUHHUSA-N 191.274 2.083 0 40 AEAB Nc1cnn(-c2ccccc2Cl)c1 35728294 KXMOIUPAAPMSMN-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CSc1ccc(F)cc1N 37195217 FWOIXOUAYRBKLM-UHFFFAOYSA-N 157.213 2.130 0 40 AEAB Clc1c[nH]c2cccnc12 45328774 GWZQBIGDWROKPC-UHFFFAOYSA-N 152.584 2.216 0 40 AEAB C[C@H]1CCC[C@]2(CCNC2)C1 51955357 ZQJVCEZBGRSPCT-UWVGGRQHSA-N 153.269 2.176 0 40 AEAB CCc1ccccc1[C@@H]1C[C@@H]1C(=O)O 52204919 LZDFLLRAVJJAPA-QWRGUYRKSA-N 190.242 2.437 0 40 AEAB CCc1ccccc1[C@H]1C[C@H]1C(=O)O 52204924 LZDFLLRAVJJAPA-GHMZBOCLSA-N 190.242 2.437 0 40 AEAB Cc1ccnc(NC2CCC2)c1 52211370 GNGZOYGBHDUAFN-UHFFFAOYSA-N 162.236 2.354 0 40 AEAB Cc1ccc2c(c1)NCCCO2 62498528 WPJCGUWQRNXXSQ-UHFFFAOYSA-N 163.220 2.189 0 40 AEAB in-vitro NC(=O)c1cccc2sccc12 82046748 AUBHKIQOWQCHQD-UHFFFAOYSA-N 177.228 2.000 0 40 AEAB CC12CC(Br)(C1)C2 95923684 KAOMZYAXOQSYJB-UHFFFAOYSA-N 161.042 2.324 0 40 AEAB N[C@@H](CCCC[C@H](N)C1CC1)C1CC1 1857794184 LLMQKDGPJAFCAU-RYUDHWBXSA-N 196.338 2.021 0 40 AEAB CC1(C)COC(Nc2ccccc2)=N1 208944 ZJHZWLBHXRUZSD-UHFFFAOYSA-N 190.246 2.263 0 40 AEAB CC(=O)OC1=CC[C@@H]2C[C@H]1C2(C)C 404567 NDZMNXNMVVXBAF-RKDXNWHRSA-N 180.247 2.499 0 40 AEAB CC(C)[C@@H]1CC(=O)C[C@H]1C 1707313 ZSJYDJKNHUAXRU-APPZFPTMSA-N 140.226 2.258 0 40 AEAB C[C@H]1[C@H](C)C1(Cl)Cl 2564189 KOBPHDGNTMLQKI-IMJSIDKUSA-N 139.025 2.446 0 40 AEAB CC1=CCC[P@]1(C)=O 4934003 VLBFSRWBQYDYRF-QMMMGPOBSA-N 130.127 2.287 0 40 AEAB CCC(=O)[C@@H](C)CC 5651376 ULPMRIXXHGUZFA-LURJTMIESA-N 114.188 2.012 0 40 AEAB Cc1cnc(NC(=O)C(C)C)s1 6218790 SNYWNKRAPHMEFC-UHFFFAOYSA-N 184.264 2.046 0 40 AEAB NCc1ccc(-c2ccncc2)s1 12370806 STUXHGHINJTCIH-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB in-vitro Nc1ccc(N2CCCCCC2)cn1 19868123 UFNLNXHNCSPGRT-UHFFFAOYSA-N 191.278 2.044 0 40 AEAB COC(=O)C1(Cl)CCCCC1 20160427 ATTVXLHWGGMTMV-UHFFFAOYSA-N 176.643 2.101 0 40 AEAB C1CCN=C([C@@H]2CCCNC2)CC1 22115648 RUDIERZPFTUEKK-SNVBAGLBSA-N 180.295 2.001 0 40 AEAB COc1ccc2c(c1)C[C@H](C)N2 34479030 MKZAAOOSZBRZEP-ZETCQYMHSA-N 163.220 2.052 0 40 AEAB in-vitro COc1ccc2c(C)noc2c1 39255879 GMZZMISVDRRRIR-UHFFFAOYSA-N 163.176 2.145 0 40 AEAB CCCCOc1ccc(NN)cc1 41201471 LYIULSSMSYSWPB-UHFFFAOYSA-N 180.251 2.151 0 40 AEAB Cc1cc(F)cc2c(C=O)c[nH]c12 44700167 JXCXBNDVZPXNPG-UHFFFAOYSA-N 177.178 2.428 0 40 AEAB in-vitro Fc1cncc(-c2cccnc2)c1 47213715 QUERUCUYJCGWKA-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB O=Cc1cc(-c2cccc(F)c2)[nH]n1 50478812 ABRFLTPKOPMYFC-UHFFFAOYSA-N 190.177 2.028 0 40 AEAB Cc1cc(C)nc(-c2cccc(N)c2)n1 70952175 HBPHEKYYEDLOQK-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB Cc1cc([C@@H]2CCCN2C)ccn1 72219443 PLIJBOMPTVRUQH-NSHDSACASA-N 176.263 2.157 0 40 AEAB c1ccc(CNc2ncns2)cc1 83652142 VDRVTZVYMUUUGZ-UHFFFAOYSA-N 191.259 2.150 0 40 AEAB Nc1cccc2c1[C@H]1CC[C@@H]2O1 95618999 JHILHWLHCSISQQ-DTWKUNHWSA-N 161.204 2.175 0 40 AEAB CCCOc1cc(CCO)ccc1F 95732070 CXQJMRKOHUMDOK-UHFFFAOYSA-N 198.237 2.149 0 40 AEAB CC[C@H](O)Cc1ccc(OC)cc1C 96543520 WGUXVZVIDBXIJZ-NSHDSACASA-N 194.274 2.317 0 40 AEAB CC1(C)[C@H]2CC[C@@]1(C)CNC2 100242738 CHRAJVQLWOMYQI-WPRPVWTQSA-N 153.269 2.032 0 40 AEAB CC(C)(C)COc1ncccc1N 217514678 XFDHNMJMKSQUPP-UHFFFAOYSA-N 180.251 2.089 0 40 AEAB Cc1ccc(C2(C)OCCO2)cc1 3852012 UGCRLXAUNINWGL-UHFFFAOYSA-N 178.231 2.215 0 40 AEAB ONCc1ccc2ccccc2c1 12961469 SSSXGIISELHNCS-UHFFFAOYSA-N 173.215 2.319 0 40 AEAB CCOc1ccc([C@H](C)C(=O)O)cc1 14504701 ODYLVKGCXZBGGW-QMMMGPOBSA-N 194.230 2.273 0 40 AEAB N[C@@H]1CC[C@@H](c2ccccc2)C1 33826170 ZNMXRCDHEJJIIK-GHMZBOCLSA-N 161.248 2.281 0 40 AEAB CCOC(=N)c1ccccc1C 37927998 FBVQYWXABNMMBU-UHFFFAOYSA-N 163.220 2.357 0 40 AEAB NC1(c2cc(F)c(F)c(F)c2)CC1 54404913 YNHGOBFJUAOYME-UHFFFAOYSA-N 187.164 2.052 0 40 AEAB CC(=O)n1ccc(-c2ccccc2)n1 59366406 ZZEDMOLFOCWOCK-UHFFFAOYSA-N 186.214 2.210 0 40 AEAB O=Cc1cnc2c(F)cccc2c1 74308970 SQWYDHUNAAEUBX-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB in-vitro Cc1c(C=O)[nH]c2c1CCCC2 78373170 JIWSGNLPBWYNEW-UHFFFAOYSA-N 163.220 2.014 0 40 AEAB Cc1oc(-c2ccsc2)nc1CN 82637269 CQBRGFZPDTYAFN-UHFFFAOYSA-N 194.259 2.170 0 40 AEAB CC(=O)c1cc(Cl)cnc1F 84229506 NFZFSFZGXKYXOX-UHFFFAOYSA-N 173.574 2.077 0 40 AEAB CC(=O)c1ccc2c(c1)C(=O)CCC2 95863169 PLPNYENRAVFTSF-UHFFFAOYSA-N 188.226 2.408 0 40 AEAB CC1CC(c2csc(CCN)n2)C1 575424125 VRXMOEWPZOSTNC-UHFFFAOYSA-N 196.319 2.158 0 40 AEAB Cc1ccc2c(C)cc(=O)oc2c1 1557462 MUMAHEBVYSIROC-UHFFFAOYSA-N 174.199 2.410 0 40 AEAB in-vitro CCCCCC[C@](C)(O)[C@H](C)O 1633872 GKLCZRSFBPYKEZ-UWVGGRQHSA-N 174.284 2.089 0 40 AEAB CCOC(=O)N1CCCC[C@H]1C 2045177 MTQFKNKMVINULH-MRVPVSSYSA-N 171.240 2.017 0 40 AEAB Cc1n[nH]c(C)c1C(C)(C)C 3848324 FGLKFIODTRHMCM-UHFFFAOYSA-N 152.241 2.324 0 40 AEAB C[C@@H](O)/C=C/[C@H]1CC=CCC1 4748358 QSDOLTSXPSKQQC-PSFRMBJNSA-N 152.237 2.280 0 40 AEAB CC1=CC[C@H](C(C)(C)O)C1 5031393 VJDAARXGEWNSEJ-QMMMGPOBSA-N 140.226 2.114 0 40 AEAB Nc1nnc(CCC2CCCCC2)o1 19274963 AFQQVYSKSDXXHE-UHFFFAOYSA-N 195.266 2.165 0 40 AEAB FC(F)(F)CNC1CCCCC1 19517138 AFGPBZDWGNBFJO-UHFFFAOYSA-N 181.201 2.471 0 40 AEAB Cc1csc(NC2CC2)n1 19988844 QHYKBSROBGBUJS-UHFFFAOYSA-N 154.238 2.026 0 40 AEAB in-vitro CCOc1cccnc1Cl 26423191 VJDYDIGWWLACKF-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB in-vitro Cc1ccc2[nH]cc(N)c2c1 34070709 CTPKUTFYWHBVPV-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB C[C@H](CCc1cccs1)C(=O)O 41202677 SJRACSCHXITQPW-SSDOTTSWSA-N 184.260 2.401 0 40 AEAB Cc1ccnc(NC(C)C)c1 43561384 LSSXWDIDQUUFRY-UHFFFAOYSA-N 150.225 2.210 0 40 AEAB C[C@H](N)CCC1CCCC1 48733099 OQJXKOJEDVTBEB-QMMMGPOBSA-N 141.258 2.304 0 40 AEAB in-vitro C[C@H]1C[C@H](c2ccc(F)cc2)CN1 68576301 NEEWUTFVPCPKGE-WPRPVWTQSA-N 179.238 2.291 0 40 AEAB CN1CCCC[C@H]1c1ccncc1 72211038 VTPZFHKUAXRISN-NSHDSACASA-N 176.263 2.238 0 40 AEAB CC(=O)c1cc2ccncc2s1 82398290 IDGAFMKNYJNWLE-UHFFFAOYSA-N 177.228 2.499 0 40 AEAB CC[C@](C)(O)c1ccc(N(C)C)cc1 95739068 BFFAXOSNKPCDOJ-LBPRGKRZSA-N 193.290 2.370 0 40 AEAB CO[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 104067994 FGBYLGMWZWBXNN-NZFPMDFQSA-N 166.264 2.458 0 40 AEAB O[C@H]1C[C@H]2CC[C@]13CCCC[C@@H]23 104338472 FFQZFIRXNJIVAT-RCWTZXSCSA-N 166.264 2.338 0 40 AEAB CC12CCC(O)(CC1)C2(C)C 168429149 RREVXPPIGSSYLP-UHFFFAOYSA-N 154.253 2.338 0 40 AEAB ClC1=CC[C@H]2COC[C@@H]2C1 494809 CHYOPPGETPVSCJ-BQBZGAKWSA-N 158.628 2.166 0 40 AEAB CC[C@H](C)N(C(C)=O)[C@@H](C)CC 1600501 MCDKWCMKCJAFSZ-IUCAKERBSA-N 171.284 2.432 0 40 AEAB CCCOc1ccc(C(=O)O)c(F)c1 2512361 BJNGKZRNUKQAKN-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB CCC(=O)[C@H](C)C[C@H](C)[C@@H](O)CC 5599088 YEKDTNYNLCQHPV-AEJSXWLSSA-N 186.295 2.399 0 40 AEAB in-vitro O=Cc1cccn1C1CCCC1 8729291 BGODSQVXIILUQC-UHFFFAOYSA-N 163.220 2.416 0 40 AEAB in-vitro O=c1cc(CCc2ccccc2)cc[nH]1 17020210 KVEPRQPWUFQAMC-UHFFFAOYSA-N 199.253 2.160 0 40 AEAB N=C(N)c1cccc(-c2ccccc2)n1 34264510 PLAOURGAPYYYGD-UHFFFAOYSA-N 197.241 2.033 0 40 AEAB Cc1cc(C)cc(SCCN)c1 36720664 KETWFWXRRMLYRH-UHFFFAOYSA-N 181.304 2.354 0 40 AEAB FC(F)CNC1CCCCC1 37895143 RKKZZZYPHIPSTM-UHFFFAOYSA-N 163.211 2.174 0 40 AEAB CC(C)COc1cc(Cl)ncn1 48630966 AZYGVYRSNYNQSJ-UHFFFAOYSA-N 186.642 2.165 0 40 AEAB Cc1csc([C@H]2CCCCN2)n1 52099714 YGWOBOKVVXFSGP-MRVPVSSYSA-N 182.292 2.266 0 40 AEAB in-vitro CCC1(C(=O)O)CCCC1 54632500 CUMLHEATBNFNNU-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB in-vitro Cc1c(F)cccc1[C@H]1C[C@@H]1CN 70452854 OCDCOLFENCXMLB-SCZZXKLOSA-N 179.238 2.196 0 40 AEAB N=C(N)S[C@H]1CCc2ccccc21 73647499 DSALDLCJJRQODA-VIFPVBQESA-N 192.287 2.301 0 40 AEAB COC12CCCC(C(=O)O)(CCC1)C2 40488 CPCKDNJQAPRDCO-UHFFFAOYSA-N 198.262 2.201 0 40 AEAB CCCCC[C@@H](C)NC(=O)CC 2748047 CBSVEYOXUCFAOR-SECBINFHSA-N 171.284 2.481 0 40 AEAB c1ccc(OC[C@H]2CS2)cc1 5604110 AJSVLJJVMLIBOZ-VIFPVBQESA-N 166.245 2.181 0 40 AEAB Oc1cc(-c2ccccc2)on1 5934536 AFVFIJAYAFTQRB-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB in-vitro c1ccc2c(c1)CCN1CCS[C@H]21 19723331 BYZCCOUUHCDYNO-LLVKDONJSA-N 191.299 2.290 0 40 AEAB O=C1CCCCc2c(O)cc(O)cc21 19872686 CRNAFXLJAOVTJM-UHFFFAOYSA-N 192.214 2.007 0 40 AEAB NCC1(c2ccccn2)CCCCC1 25336390 XGYWBGLMCUFVOB-UHFFFAOYSA-N 190.290 2.242 0 40 AEAB C[C@@H]1CCCCN1C(=O)C1CCC1 33028681 OGJSQRFPTONDOM-SECBINFHSA-N 181.279 2.188 0 40 AEAB CCOc1cc(C)c(N)c(C)c1 33823808 YCSCBJRBINCWRA-UHFFFAOYSA-N 165.236 2.284 0 40 AEAB COCCCNc1ccc(C)cc1 37753735 WIFQIYIZBFYSDV-UHFFFAOYSA-N 179.263 2.443 0 40 AEAB in-vitro CNC[C@@H]1C[C@@]1(C)c1ccccc1C 54589981 RIJAIMIEOIZJQV-WCQYABFASA-N 189.302 2.492 0 40 AEAB CCc1cc(N)c(CC)c(N)c1C 66325561 GCIGOEOZGOYSKS-UHFFFAOYSA-N 178.279 2.284 0 40 AEAB O=C(O)c1cccc2c1SCCC2 82894579 JOSKALQGXXFUNJ-UHFFFAOYSA-N 194.255 2.423 0 40 AEAB Cc1ncccc1NCC(C)C 85726753 GLKUEEXJKHOZGO-UHFFFAOYSA-N 164.252 2.458 0 40 AEAB CCc1cc(N)cc(Cl)c1O 218716563 NMQCTEVWXQCSHF-UHFFFAOYSA-N 171.627 2.190 0 40 AEAB CC(=O)c1ccn(C2CCCC2)n1 306805472 AMVQLFSVKJZKID-UHFFFAOYSA-N 178.235 2.201 0 40 AEAB C[C@H](CN)c1c[nH]c2ccc(F)cc12 2031117 MKFCBKITBDKMET-SSDOTTSWSA-N 192.237 2.369 0 40 AEAB O=C(O)C1(Cl)CCCCC1 20160387 ACHWOAWMCHWXIO-UHFFFAOYSA-N 162.616 2.013 0 40 AEAB Nc1cc(Cl)ccc1-n1cccn1 20353602 WNBYMUJXCDBWTJ-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CCc1cc(N)cc(CC)c1 34085943 OUEGWZIFRRGOGQ-UHFFFAOYSA-N 149.237 2.394 0 40 AEAB CNCCSCc1ccccc1F 36720703 ONQFOROXAIAGIC-UHFFFAOYSA-N 199.294 2.278 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1cc(F)ccc1F 37228356 ZNUWJTXZLSUADO-XVYDVKMFSA-N 197.228 2.416 0 40 AEAB Oc1cccc(OCC(F)F)c1 37756281 MVVKAFWMIBNBPS-UHFFFAOYSA-N 174.146 2.036 0 40 AEAB Cc1[nH]c2c(F)cccc2c(=O)c1C 37947571 TZDZZIWEBDGFBS-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB in-vitro Cc1c(C=O)c2cc(O)ccc2n1C 39188576 YTWVRHZUESWTCJ-UHFFFAOYSA-N 189.214 2.005 0 40 AEAB O=C(O)[C@H](F)c1cccc(Cl)c1 39252633 FPMGQESXBDVAGY-SSDOTTSWSA-N 188.585 2.435 0 40 AEAB CCC(CC)[C@H]1CCNC1 51690711 UHXYYXBIULXIAA-VIFPVBQESA-N 141.258 2.032 0 40 AEAB in-vitro CSc1cc(C)c([C@H](C)O)cn1 72223030 SCCXYFAYFLCYTP-ZETCQYMHSA-N 183.276 2.165 0 40 AEAB COc1cc(CNC(C)C)ccc1F 83342735 NQNCRZXOXWQDMA-UHFFFAOYSA-N 197.253 2.332 0 40 AEAB O=C(c1ccc(Cl)cn1)C1CC1 87285640 PORSWERIVZMSCA-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB Cc1ccnc(OC2CCCC2)n1 585652036 UYZWFCAHNOGSPH-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB Cc1nsc2ccc(N)cc12 1420510 PRZFAGGNAKJNQW-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB COc1cccc([C@H]2CCN(C)C2)c1 1605940 WSEGNVCTMLQVSM-NSHDSACASA-N 191.274 2.114 0 40 AEAB c1ccc2oc(-c3cncnc3)nc2c1 3162850 AUNVWPWAYXUTDA-UHFFFAOYSA-N 197.197 2.285 0 40 AEAB CC[C@H]1S[C@@H](C)CC(=O)[C@@H]1C 4948169 QNNFEZMOBOWVAI-ACLDMZEESA-N 172.293 2.496 0 40 AEAB CC(C)(C)CC(=O)Nc1ccon1 13746915 JVASWKKXRJRREP-UHFFFAOYSA-N 182.223 2.049 0 40 AEAB CCCCOc1cccc(CO)c1 20031698 XTOBUABQVGTVRJ-UHFFFAOYSA-N 180.247 2.358 0 40 AEAB CCc1n[nH]c(=S)n1CC(C)C 20590272 ODWYYDGMYRUKJO-UHFFFAOYSA-N 185.296 2.159 0 40 AEAB CCCc1nc(C)c(C(=O)O)s1 32627571 ADYWYTDCZAVNRX-UHFFFAOYSA-N 185.248 2.102 0 40 AEAB Fc1cc(F)cc(Cn2ccnc2)c1 36466875 HGEAQRQBZSYPGD-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB in-vivo COC(=O)Cc1ccc(SC)cc1 38844645 HGGUOMMWTVBBBH-UHFFFAOYSA-N 196.271 2.124 0 40 AEAB C[C@H](NC(=O)C1CCCC1)C1CC1 39985014 JKSDVGYANMYOFL-QMMMGPOBSA-N 181.279 2.091 0 40 AEAB CC(=O)c1nc2c(s1)CCCC2 45205927 LGDFWZGIPTYALJ-UHFFFAOYSA-N 181.260 2.225 0 40 AEAB in-vitro CCC(N)(CC)C(F)(F)F 71790466 WTHVCMRZYLAHBR-UHFFFAOYSA-N 155.163 2.066 0 40 AEAB in-vitro CC[C@H](C)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 102582715 RAFFKKVCWYQIGG-XWLWVQCSSA-N 195.306 2.337 0 40 AEAB Cc1cccc2c1[C@H](N)CCC2 104531649 JJPWZYSXFHCIHW-SNVBAGLBSA-N 161.248 2.331 0 40 AEAB OCc1cccn1C1CCCCC1 223720718 BVIRDZAIKVVSME-UHFFFAOYSA-N 179.263 2.486 0 40 AEAB C=Cc1ccccc1C=O 2006166 DHEJIZSVHGOKMJ-UHFFFAOYSA-N 132.162 2.142 0 40 AEAB in-vitro CNC(=O)Oc1ccc(Cl)cc1 2035998 WMMQJAQJAPXWDO-UHFFFAOYSA-N 185.610 2.058 0 40 AEAB Cc1[nH]nc(C(C)C)c1C 3848386 HYHPPGBJHXKDLU-UHFFFAOYSA-N 138.214 2.150 0 40 AEAB CC(=O)[C@H]1C[C@@H]1c1cccs1 5383404 KQFRWDSOHCFHFQ-SFYZADRCSA-N 166.245 2.441 0 40 AEAB Fc1cc(F)c2c(c1)NCCC2 16082957 CVKXXRUGRVDIBD-UHFFFAOYSA-N 169.174 2.323 0 40 AEAB c1coc(CNc2ccncc2)c1 21501611 ZYYYMIQEZMGFHP-UHFFFAOYSA-N 174.203 2.287 0 40 AEAB in-vitro C=Cc1cc(C)ccn1 21989405 WVNIWWGCVMYYJZ-UHFFFAOYSA-N 119.167 2.033 0 40 AEAB Cc1cc(CCN)ccc1Cl 36180000 MPNPFPFKBJLZFF-UHFFFAOYSA-N 169.655 2.150 0 40 AEAB C[C@H](CO)Oc1ccc(Cl)cc1 39436344 ULXGJWWZHKJAMQ-SSDOTTSWSA-N 186.638 2.100 0 40 AEAB Cc1ccc2nncc(S)c2c1 62701989 NCLAOOPSBHWXIQ-UHFFFAOYSA-N 176.244 2.227 0 40 AEAB Cc1cc(C)c(C2CNC2)c(C)c1 71496931 JEWCXMJZOWRMOO-UHFFFAOYSA-N 175.275 2.299 0 40 AEAB CCC[C@H](C)F 72265587 YHRLGIPTCSGMRF-YFKPBYRVSA-N 90.141 2.145 0 40 AEAB Cc1ccc([C@@H]2CCCN(C)C2)nc1 72381232 KDZNERCGIPAJIP-LLVKDONJSA-N 190.290 2.199 0 40 AEAB CCc1cc([N+](=O)[O-])c(N)cc1C 164542876 HKUDMNPGRXGNFL-UHFFFAOYSA-N 180.207 2.048 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2[C@H](C)N1 223713248 RHJJBLBHRFQUTG-JGVFFNPUSA-N 164.252 2.000 0 40 AEAB C[C@@H]1C(F)(F)C12C[C@@H]1CC[C@H](C2)N1 669489402 FITAOGUKNBORSS-VTBDLZGYSA-N 187.233 2.172 0 40 AEAB CC(C)C(=O)Nc1ccccc1F 1016945 DMVWYUKDPIAKIG-UHFFFAOYSA-N 181.210 2.420 0 40 AEAB CCN(C)[C@@H](C)[C@H](O)c1ccccc1 1846418 IRVLBORJKFZWMI-JQWIXIFHSA-N 193.290 2.060 0 40 AEAB world CCC[C@H](CC)N(CCO)C(C)C 2044019 QKPCXPUXUSQHBZ-NSHDSACASA-N 187.327 2.268 0 40 AEAB CC1=C[C@H](C(=O)O)c2ccccc21 3848272 QBPUMKFCXJOLEZ-JTQLQIEISA-N 174.199 2.272 0 40 AEAB Cc1ccc(-c2csnn2)cc1N 14001330 QGISCGZTWJRHGX-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB FC(F)[C@H](F)OC(F)(F)F 16082613 NYIXJXBRWHOWFJ-UWTATZPHSA-N 168.036 2.084 0 40 AEAB in-vitro CC(=O)O[C@H]1/C=C/CC/C=C/C1 31673066 VMVVNNQXNCQADS-KRCZWBQBSA-N 166.220 2.214 0 40 AEAB Cc1cc(C)c2nc[nH]c2c1 34437117 BDHQVPWFPRIJQW-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB Cc1ccccc1-c1[nH]nc(N)c1C 36936090 PLKAZJXKYSYMOV-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB Cc1c[nH]c2ccc(C=O)cc12 37632857 SDFTVVRLUIUGNC-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB CCOCCC(=O)c1cccs1 53763176 UHBQDCJMHMAJTE-UHFFFAOYSA-N 184.260 2.357 0 40 AEAB CCC(=O)NCc1cccc(C)c1 70225655 MRJZGVOBECYBOI-UHFFFAOYSA-N 177.247 2.021 0 40 AEAB O=Cc1cccc(-c2cnco2)c1 76599593 ZYPJXECMJZZEAP-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB Cc1nc2ccccc2c(C)c1CN 82635909 GIJKTWWZGPGROY-UHFFFAOYSA-N 186.258 2.310 0 40 AEAB CCCCc1ncc(C(=O)O)s1 83822452 BNKZFUBCZHESJT-UHFFFAOYSA-N 185.248 2.184 0 40 AEAB CCC[C@@H](CN)C1CCC1 161492717 SVAMWNRUIUVYNV-VIFPVBQESA-N 141.258 2.162 0 40 AEAB C/C=C\CC1=C(C)C[C@@H]2OC(=O)[C@@H]12 223740123 ZYOIERVDBAKXBR-CMIOBCHKSA-N 178.231 2.214 0 40 AEAB Oc1ccc2c(c1)CN1CCCC1=N2 238706815 PBCVDWRVATTWSY-UHFFFAOYSA-N 188.230 2.032 0 40 AEAB CC(=O)c1cnn(C2CCC2)c1C 252489484 JRVACPILUZJQKP-UHFFFAOYSA-N 178.235 2.119 0 40 AEAB COC(=O)[C@H]1CC[C@@H](C(F)(F)F)C1 256053981 ULEQXLLQKPYDSY-NTSWFWBYSA-N 196.168 2.138 0 40 AEAB COC(=O)[C@@H]1CC[C@@H](C(F)(F)F)C1 256053982 ULEQXLLQKPYDSY-PHDIDXHHSA-N 196.168 2.138 0 40 AEAB OC1(c2ccc3cc[nH]c3c2)CC1 258099801 XPMSBFOWMDUQHT-UHFFFAOYSA-N 173.215 2.149 0 40 AEAB CC(C)NC(=O)c1ccc(Cl)cc1 1069331 MWWJUXGMIOUFOP-UHFFFAOYSA-N 197.665 2.478 0 40 AEAB O=C(c1ccccc1)c1ccncc1O 1292409 UAEQRZQSQQZBBL-UHFFFAOYSA-N 199.209 2.018 0 40 AEAB CNc1ncnc2ccc(Cl)cc12 1564990 JJSMMKXRTRMNMB-UHFFFAOYSA-N 193.637 2.325 0 40 AEAB CC(C)C[C@@]1(C)OC[C@@H](C)O1 1672372 MGSKUXCHQQINQP-BDAKNGLRSA-N 158.241 2.184 0 40 AEAB O=C1C[C@H]2CCC[C@H](C1)S2 1722006 RCONYUCQGTXZGJ-HTQZYQBOSA-N 156.250 2.004 0 40 AEAB Fc1cccc([C@@H]2CCCNC2)c1 2577376 BYQNFDWRXQRLOL-SNVBAGLBSA-N 179.238 2.293 0 40 AEAB in-vitro C[C@]12CCC(=O)C[C@@H]1CCCC2=O 3108523 ZJSVCHHHFPMBHS-KWQFWETISA-N 180.247 2.115 0 40 AEAB C[C@@H]1OC(=O)c2ccccc2S1 4726989 HFBZRMAAZCVYPI-ZCFIWIBFSA-N 180.228 2.295 0 40 AEAB C[C@H]1CCc2ccccc2N1C 5330426 HTVBVYGZKUSMHF-VIFPVBQESA-N 161.248 2.458 0 40 AEAB CCCCCSc1ncn[nH]1 5464211 YDSWCAZMHZEBFW-UHFFFAOYSA-N 171.269 2.087 0 40 AEAB in-vitro Nc1ccccc1Oc1ccccn1 36667192 KZBGKJVZZVOMLU-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB Cc1cccc([C@H](N)c2ccccn2)c1 37466321 WVFDOYUFYUNJTM-ZDUSSCGKSA-N 198.269 2.438 0 40 AEAB in-vitro CNC[C@@H]1C[C@@H]1c1ccc(C)cc1 54588563 VGQGBZHDCGMTKZ-NWDGAFQWSA-N 175.275 2.318 0 40 AEAB CNC(=O)/C=C/c1ccc(C)cc1C 65612709 ZZUGSSTVENKVPM-VOTSOKGWSA-N 189.258 2.063 0 40 AEAB CC1(C)C[C@@H](N)c2ccc(F)cc2O1 72265796 YWKAMJZSIYJVPP-SECBINFHSA-N 195.237 2.387 0 40 AEAB in-vitro Fc1ccc(Cn2ccnc2)c(F)c1 82615234 CAICIHYFJUCPNA-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB O=C(CC1CC1)c1ccncc1 82999648 YCVRDUFFNATTMV-UHFFFAOYSA-N 161.204 2.064 0 40 AEAB CCc1ccccc1[C@@H]1C[C@@H]1CO 88158991 CKGYBHDTLVSYPY-ZYHUDNBSSA-N 176.259 2.345 0 40 AEAB O[C@H]1C[C@H]2CCNc3cccc1c32 96345826 JJRKVDANLUQQAM-XCBNKYQSSA-N 175.231 2.023 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1N 100011924 CBYXIIFIKSBHEY-XKSSXDPKSA-N 153.269 2.160 0 40 AEAB CCNC(=O)Nc1ccc(F)c(C)c1 122429069 ONQQHIOXVKPWQV-UHFFFAOYSA-N 196.225 2.276 0 40 AEAB CCC[C@H]1c2cc[nH]c2CCN1C 223709629 ZLTMWVLRFIXYPG-NSHDSACASA-N 178.279 2.344 0 40 AEAB CCCCNCc1ccc(CC)[nH]1 226019263 NVVVFQABHPRIIJ-UHFFFAOYSA-N 180.295 2.467 0 40 AEAB Fc1ccnn1-c1ccccc1 238850813 CTRUUJMPCDFVMP-UHFFFAOYSA-N 162.167 2.011 0 40 AEAB in-vitro Cc1cc(C(=O)c2ccccc2)on1 1557367 JKEWPPCTIBKQGO-UHFFFAOYSA-N 187.198 2.214 0 40 AEAB CC(C)=CC(=O)OC(C)(C)C 1715415 KNXISWJTUXKGCI-UHFFFAOYSA-N 156.225 2.294 0 40 AEAB Clc1ccc(CC2OCCO2)cc1 2529052 WMNQMPLCEZFODE-UHFFFAOYSA-N 198.649 2.255 0 40 AEAB Cc1ccc2c(c1)NC(=O)CCC2 4202776 SDPIYANSVNVIIC-UHFFFAOYSA-N 175.231 2.270 0 40 AEAB Cc1nc2onc(N)c2c(C)c1Cl 4784162 XEYWCHKONZUDGB-UHFFFAOYSA-N 197.625 2.075 0 40 AEAB CC1=C2CCCC[C@@H]2COC1=O 4972701 XYEUXSNKBOGLRU-MRVPVSSYSA-N 166.220 2.050 0 40 AEAB CCOC(=O)N[C@H]1C[C@@H]2C=C[C@H]1CC2 5084601 BYMDTBMTLHXZKJ-UTLUCORTSA-N 195.262 2.087 0 40 AEAB CC1CCN(C(=O)C2CCCC2)CC1 5915772 PNTAZMHPNOSTGE-UHFFFAOYSA-N 195.306 2.435 0 40 AEAB Sc1nccc(-c2cccs2)n1 15924231 IPUPBWKUWAKTQL-UHFFFAOYSA-N 194.284 2.494 0 40 AEAB O=C1N=C(Nc2ccccc2)CS1 18175784 WJWWDONJARAUPN-UHFFFAOYSA-N 192.243 2.364 0 40 AEAB C[C@@H]1C[C@H]1[C@@H](N)c1ccccc1 19414920 BXYWWPNLOCZWIV-IEBDPFPHSA-N 161.248 2.342 0 40 AEAB in-vitro N[C@@H]1CCc2cccc(Cl)c2C1 19795703 BDYUNBDBBMNAPJ-MRVPVSSYSA-N 181.666 2.156 0 40 AEAB C[C@H](N)c1ccc(OCC2CC2)cc1 19873051 FYMNFSMFSVCRJW-VIFPVBQESA-N 191.274 2.495 0 40 AEAB CSc1ccc2c(c1)CCN2 21949505 HIZQSLNOCDPQQP-UHFFFAOYSA-N 165.261 2.377 0 40 AEAB OCC1C2CC3CC(C2)CC1C3 38665700 DBUJFSXRBAWWSM-UHFFFAOYSA-N 166.264 2.051 0 40 AEAB O=C(O)c1ccc(Cl)c(S)c1 39406594 HBARLEHZOZVEHS-UHFFFAOYSA-N 188.635 2.327 0 40 AEAB CCc1ccc2c(c1)C(=O)[C@@H](C)O2 43633187 DSUSWQZEBCCCHW-SSDOTTSWSA-N 176.215 2.213 0 40 AEAB NCCCCCSc1ccccn1 45814886 UTLLYEIKXBYCQW-UHFFFAOYSA-N 196.319 2.303 0 40 AEAB Cc1cc(C)cc([C@H]2C[C@H]2CN)c1 54588259 ZKURLBGWPAWODG-NWDGAFQWSA-N 175.275 2.366 0 40 AEAB CCC(=O)N[C@H]1CCCc2occc21 69326417 IJHLGAIBSKYLSU-VIFPVBQESA-N 193.246 2.183 0 40 AEAB CCC[C@H]1CCC[C@@H]1C(=O)O 75542826 JUMCIIRECKFOCL-YUMQZZPRSA-N 156.225 2.287 0 40 AEAB CC/C=C\Cl 83310090 DUDKKPVINWLFBI-ARJAWSKDSA-N 90.553 2.149 0 40 AEAB Cc1nc(Cl)c2cc(C)oc2n1 88246799 SENLJHHUZMWCFP-UHFFFAOYSA-N 182.610 2.493 0 40 AEAB CCSCCN(C)[C@@H](C)C1CC1 95960399 CBBQEAIEDSJTHR-VIFPVBQESA-N 187.352 2.470 0 40 AEAB Cc1cccc(-c2nocc2N)c1 96529254 PXPPXJIDMQNYDF-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB CC(=O)[C@@H](C)C(=O)c1cccs1 104361584 IJAYHSXQTPTMRD-ZCFIWIBFSA-N 182.244 2.156 0 40 AEAB c1ccc(OCc2cccnc2)nc1 142647540 JEUJMPZABFRBOG-UHFFFAOYSA-N 186.214 2.056 0 40 AEAB COc1cccc([Si](C)(C)C)c1 169864428 JNMGPIRHEVSHJR-UHFFFAOYSA-N 180.323 2.240 0 40 AEAB CCOc1cc(Cl)c2[nH]nnc2c1 216732614 CMAZXZNOUJPPPV-UHFFFAOYSA-N 197.625 2.010 0 40 AEAB CC(=O)N1CCC[C@]1(C)CC(C)C 334547264 GFZJQKVJLIQCED-LLVKDONJSA-N 183.295 2.434 0 40 AEAB CCn1c(=O)oc2cc(Cl)ccc21 25879 SZWNHOJYKJCNSD-UHFFFAOYSA-N 197.621 2.268 0 40 AEAB CCCOC(=O)[C@H](C)CCC 1768433 AJYNZTLCODJWQR-MRVPVSSYSA-N 158.241 2.376 0 40 AEAB C[C@H](Nc1ccc(Cl)cc1)C(=O)O 4253371 LKAFPNQADHUXMM-LURJTMIESA-N 199.637 2.225 0 40 AEAB in-vitro C[C@H](O)CCc1ccc(N(C)C)cc1 4344051 UDQLHDHAXFJAQV-JTQLQIEISA-N 193.290 2.066 0 40 AEAB CCN(C)[C@H](C)[C@@H](O)c1ccccc1 11679991 IRVLBORJKFZWMI-ZYHUDNBSSA-N 193.290 2.060 0 40 AEAB in-man COc1ccccc1CCCCO 19788152 LICCCCCCEBHYTF-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB CC(C)C[C@H](C)NC1CCC(O)CC1 19918654 FDTSXUJLTFPPRY-UNXYVOJBSA-N 199.338 2.314 0 40 AEAB Fc1cccc(-c2cncnc2)c1 26896243 VGNCCMMLSOCGRL-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB CCNc1nnc(C(C)(C)C)s1 34925537 AGOAOGLGXNTWEE-UHFFFAOYSA-N 185.296 2.267 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1C 37380967 FJKGZKQEZYZESI-QWRGUYRKSA-N 190.242 2.492 0 40 AEAB COCCNCc1cc(C)cc(C)c1 37978545 BKVVZLSCAGRNGP-UHFFFAOYSA-N 193.290 2.039 0 40 AEAB CCOC(=O)N(C)C1CCCCC1 39399895 CRNKWGWDUOCHTA-UHFFFAOYSA-N 185.267 2.407 0 40 AEAB CCOc1ccccc1C(C)(C)O 55239826 UZCWOBBMYUTGSS-UHFFFAOYSA-N 180.247 2.313 0 40 AEAB in-vitro CN[C@@H]1C[C@@H](C)c2ccccc21 70453386 OIBYJAOBRKQJEL-LDYMZIIASA-N 161.248 2.454 0 40 AEAB C[C@@H]1CCc2c(F)cccc2[C@H]1N 71489230 YELZVMJJCGQUGO-HQJQHLMTSA-N 179.238 2.408 0 40 AEAB in-vitro Cc1cn[nH]c1-c1ccc(O)cc1 82868211 LXMZXBUCWLXFJG-UHFFFAOYSA-N 174.203 2.091 0 40 AEAB Cc1ccc(Cl)c(C(=O)O)c1O 83823105 AJRBNUDKXUOATE-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB Nc1nccc(C(F)(F)F)c1Cl 95761868 NINXGROOEMZYSZ-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB in-vitro OC1[C@@H]2CC[C@@H]1c1ccccc12 104100473 HEKIGGFOVMNILV-NXEZZACHSA-N 160.216 2.022 0 40 AEAB Cc1ccc(CNC2CCCC2)[nH]1 226018802 NSVSZCODRKSJKY-UHFFFAOYSA-N 178.279 2.355 0 40 AEAB CC(C)OCc1ccnn1C(F)F 408716459 NGUJJQKSTVWARS-UHFFFAOYSA-N 190.193 2.203 0 40 AEAB Cc1c(C(=N)N)oc2ccccc12 1620111 KXMOHJDLEUDFCK-UHFFFAOYSA-N 174.203 2.025 0 40 AEAB CCO[C@H]1C=CCCC1 5576088 DOSFUALYLORAFN-QMMMGPOBSA-N 126.199 2.132 0 40 AEAB COC(=O)[C@@H]1CCC=CCCC1 18037996 NVLYMDYWKGWODU-SECBINFHSA-N 168.236 2.296 0 40 AEAB CC(=O)c1ccc(-c2ccncc2)nc1 40448156 HINBUIUMBFOZML-UHFFFAOYSA-N 198.225 2.346 0 40 AEAB c1cc(-c2cscn2)ccn1 72204576 QMYONSKHCULDQQ-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CCc1c(OC)cccc1C(=O)OC 82046832 DJVXOULKAVLWCN-UHFFFAOYSA-N 194.230 2.044 0 40 AEAB CN(C)c1ccc(CC(C)(C)O)cc1 95729111 VNMCGPNHDAHYSN-UHFFFAOYSA-N 193.290 2.066 0 40 AEAB CC(C)NC[C@H]1C[C@H]2C=C[C@H]1C2 100628095 IXTJHTQVQAKARN-GARJFASQSA-N 165.280 2.197 0 40 AEAB in-vitro CNCC1C[C@@H]2CC[C@@H](C1)C2 217695507 UGXKZVCLOJMIDQ-RKDXNWHRSA-N 153.269 2.032 0 40 AEAB Nc1ccc2c(c1)C(=O)CCCC2 398929 ZQRDYXKTQPGKMC-UHFFFAOYSA-N 175.231 2.178 0 40 AEAB in-vitro CSCc1c(C)noc1C 1383194 ORABKOGQOWLYJY-UHFFFAOYSA-N 157.238 2.154 0 40 AEAB C[C@@H](O)CSc1ccccc1 1755529 LMWDPYSNDDVIAD-MRVPVSSYSA-N 168.261 2.160 0 40 AEAB Oc1c(F)c(F)cc(F)c1Cl 2540227 BFXFEVCTOKPZSD-UHFFFAOYSA-N 182.528 2.463 0 40 AEAB CC1(C)Cc2cccc(C(=O)O)c2O1 4277308 AVVACPBRCFXZMR-UHFFFAOYSA-N 192.214 2.098 0 40 AEAB in-vitro C/C=C\c1ccccc1C(=O)O 13407655 YXZLGTRFBVIZKK-DJWKRKHSSA-N 162.188 2.418 0 40 AEAB Nc1nc2cc(F)c(F)cc2s1 20432683 LTJNALXNNMUKHU-UHFFFAOYSA-N 186.186 2.157 0 40 AEAB in-vitro C[C@H]1CCc2ccccc2[C@H]1O 32143236 UMUJQRABWPODKX-KWQFWETISA-N 162.232 2.302 0 40 AEAB CC(C)(C)[C@H](N)c1ccco1 43607036 NWBISWZGDOEFBC-MRVPVSSYSA-N 153.225 2.326 0 40 AEAB in-vitro OC[C@H]1C[C@@H]1c1ccccc1Cl 62720311 RZJAJOIACSLQFY-APPZFPTMSA-N 182.650 2.436 0 40 AEAB CC(=O)c1cc(C=O)c(C)n1C(C)C 78404366 BCYACVGSRMFMSQ-UHFFFAOYSA-N 193.246 2.393 0 40 AEAB CC(C)(C)C1CCC2(CC1)CC(=O)N2 82762236 NEWWPTJPIFKYQI-UHFFFAOYSA-N 195.306 2.481 0 40 AEAB COC(=O)Cc1c(C)cccc1C 95731720 FIURMSDYKUNVJC-UHFFFAOYSA-N 178.231 2.019 0 40 AEAB C[C@H]1[C@@H](N)C[C@H]2C[C@H]1C2(C)C 100624801 VPTSZLVPZCTAHZ-BGZDPUMWSA-N 153.269 2.016 0 40 AEAB C[C@H](N)c1ccc(C2CC2)o1 242463844 DOJWNPZXCPQHEO-LURJTMIESA-N 151.209 2.177 0 40 AEAB CCNc1cc(=O)oc2ccccc12 337352 XIQPSFFLLAUPQE-UHFFFAOYSA-N 189.214 2.225 0 40 AEAB Cc1cc(CC(=O)O)cc(C)c1C 1604283 VSSHUPHLEXRDDT-UHFFFAOYSA-N 178.231 2.239 0 40 AEAB N[C@@H](c1cc(F)ccc1F)C1CC1 3739476 WTUQJXAMZDXBID-SNVBAGLBSA-N 183.201 2.375 0 40 AEAB in-vitro Cc1c(C(=O)O)oc2cccc(O)c12 8383161 ZECFDSHQTNXXCA-UHFFFAOYSA-N 192.170 2.145 0 40 AEAB Cc1ccc([C@H](C)CCN)cc1 11629491 JRVHXYATBFJPBX-SNVBAGLBSA-N 163.264 2.447 0 40 AEAB Cc1cc(O)c2cc[nH]c2c1 14984732 RCSZVTPWGUPMNJ-UHFFFAOYSA-N 147.177 2.182 0 40 AEAB in-vitro Cc1nc(-c2ccccc2)oc1CO 14988994 AYYRFLIHPSSQMI-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB in-vitro C[C@H](N)[C@@H]1C[C@@H]1c1c(F)cccc1F 20594599 FVXQQOGSRMRBLM-FXQIFTODSA-N 197.228 2.416 0 40 AEAB NC1(c2c(F)cccc2Cl)CC1 33487136 JVIOTHCGOLNUAO-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB Cc1cc(=O)c2cc(F)cc(C)c2[nH]1 37507576 NJHXKRRLJAHBFI-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB C1=CC[C@]2(CC1)CCCO2 39476981 NJNWTZBTAYSXRE-VIFPVBQESA-N 138.210 2.276 0 40 AEAB CC1(C)Cn2c(nc3ccccc32)N1 40175485 XGVDINLNJUVGEZ-UHFFFAOYSA-N 187.246 2.240 0 40 AEAB Cc1cc(N(C)C)c(C)cc1N(C)C 60108154 ALGFFTTZNPRGNM-UHFFFAOYSA-N 192.306 2.435 0 40 AEAB Fc1ccc(C[C@@H]2CCNC2)cc1F 70627810 SIHLEGCLLWTHJC-VIFPVBQESA-N 197.228 2.117 0 40 AEAB in-vitro NCC1(c2ccccc2N)CCCC1 71478709 VLCOSKISMRWYIZ-UHFFFAOYSA-N 190.290 2.039 0 40 AEAB CO[C@@H](C)c1ccc([C@H](C)CN)cc1 72220212 WJQYIXDNEULABV-ZJUUUORDSA-N 193.290 2.456 0 40 AEAB CC[C@@H](C)C(=O)c1ccccn1 83137875 HTHFCUFCMQPDAC-MRVPVSSYSA-N 163.220 2.310 0 40 AEAB CCCNc1cn(CC)nc1C 256049633 ASAFUNMCKHKLDX-UHFFFAOYSA-N 167.256 2.033 0 40 AEAB CCOc1ccccc1C1(CN)CC1 257832612 KREULLSOBFJYGQ-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB CC(C)(C)C(=O)Cc1nc(O)cs1 1385190 LOVQGTWYUKVXQM-UHFFFAOYSA-N 199.275 2.006 0 40 AEAB in-vitro CC(C)c1ccc(OCCO)cc1 1599256 ZMWWUPALOIERNV-UHFFFAOYSA-N 180.247 2.181 0 40 AEAB C[C@H](NC(=O)N(C)C)c1ccccc1 5515697 ROJWQAWTWYXJNM-VIFPVBQESA-N 192.262 2.019 0 40 AEAB CCCOc1ccc(N)cc1F 14630613 NFCPCAIHYGSXLP-UHFFFAOYSA-N 169.199 2.197 0 40 AEAB CC(=O)c1cnc2ccccc2c1 26441093 VMZYRGLKJCRGST-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB in-vitro COc1ccc2nc(N)cc(C)c2c1 32099675 HBCHWUALXUEUNJ-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB CCc1ccc(C(=O)COC)cc1 36180488 FZJFYVNQYIEBRP-UHFFFAOYSA-N 178.231 2.078 0 40 AEAB Oc1c(Cl)ccnc1Cl 39089078 PXOFHOTWOPWWMA-UHFFFAOYSA-N 163.991 2.094 0 40 AEAB in-vitro CC[C@@H](C)c1nc(C)cnc1OC 39114262 VPZHXSRAUPOUQO-SSDOTTSWSA-N 180.251 2.307 0 40 AEAB CCCN1C[C@H](C)C[C@@H](C)C1 41362869 LOSNOPKJRZHJNH-NXEZZACHSA-N 155.285 2.374 0 40 AEAB Cc1ccccc1C(=O)c1ncco1 43210555 PQHRYSRGUSAEID-UHFFFAOYSA-N 187.198 2.214 0 40 AEAB O=C(O)c1ccc(C2CC2)cc1F 52886456 UPYZCTDSUYXKBG-UHFFFAOYSA-N 180.178 2.401 0 40 AEAB CCC[n+]1c(N)sc2ccccc21 61968230 MQHVXSGCJWZXOK-UHFFFAOYSA-O 193.295 2.181 0 40 AEAB Oc1cc(-c2ccc(F)cc2F)no1 71976578 VFQMLUIUMWEJKK-UHFFFAOYSA-N 197.140 2.325 0 40 AEAB Cc1cc(Cl)ncc1[C@@H](C)N 72225889 PZZSNEDELNLCOL-ZCFIWIBFSA-N 170.643 2.063 0 40 AEAB CC(C)c1cc([C@@H]2CCCNC2)n[nH]1 74941698 GYWURNRSYQPZNC-SECBINFHSA-N 193.294 2.000 0 40 AEAB c1ccc2c(c1)Cc1cncnc1-2 82114231 JEFDXVBRMCUFAO-UHFFFAOYSA-N 168.199 2.048 0 40 AEAB CCCC[C@@H](NN)c1ccc(O)cc1 104567884 DKVYWASJSOXHMP-LLVKDONJSA-N 194.278 2.087 0 40 AEAB Cc1c(O)ccc(Cl)c1F 200667351 PMZGBEKJQCZDTQ-UHFFFAOYSA-N 160.575 2.493 0 40 AEAB CC(C)C[C@H]1C[C@@H](C(=O)O)C1 952999846 VNNTXZNXYHHQGY-OCAPTIKFSA-N 156.225 2.143 0 40 AEAB C/C(=C\[C@H](C)O)c1ccccc1 1696848 DRMHGFSCWAEOSK-DDXVTDLHSA-N 162.232 2.471 0 40 AEAB CCCCNCCc1cccnc1 1712646 SRXNPALIQUBFLS-UHFFFAOYSA-N 178.279 2.014 0 40 AEAB C[n+]1ccccc1[C@@H](F)C(F)(F)F 3167790 BWMPBVLRZHIEKH-SSDOTTSWSA-N 194.151 2.084 0 40 AEAB O=C1Cc2cccc(Br)c21 3847843 WTLPMCZXBLMOJG-UHFFFAOYSA-N 197.031 2.188 0 40 AEAB C[C@@H](CC(=O)O)C(C)(C)C 5368207 WLBGHZBIFQNGCH-LURJTMIESA-N 144.214 2.143 0 40 AEAB in-vitro C[C@H]1c2cc[nH]c2[C@H](C)CN1C 5729944 WVTOBSCFCZZSOE-SFYZADRCSA-N 164.252 2.125 0 40 AEAB CCCOc1ccc(C)cc1N 8702563 BWRYWFOSRHSJGI-UHFFFAOYSA-N 165.236 2.366 0 40 AEAB in-vitro CC[C@H](Nc1ccc(C)cc1)C(=O)O 8702732 PLRPVHLZKQYUSQ-JTQLQIEISA-N 193.246 2.270 0 40 AEAB COc1cccc2cc(C)c(N)nc12 19721741 AKYZLUQPOQCLDI-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2N)cc1C 37381689 KNIOVMIFMGBHCG-QWRGUYRKSA-N 161.248 2.118 0 40 AEAB C[C@@H](CC1CCCC1)C(=O)O 42011608 YOQLLMVFOYOIGG-ZETCQYMHSA-N 156.225 2.287 0 40 AEAB in-vitro CC1=NC(C)(C)C(C)=NC1(C)C 78549267 UZXRFLKNURPJBY-UHFFFAOYSA-N 166.268 2.479 0 40 AEAB O[C@H]1CCOc2cc(Cl)ccc21 83119799 CTDYKWYKIBZVPN-QMMMGPOBSA-N 184.622 2.156 0 40 AEAB CC[C@@H]1CC[C@H](C)N1C(=O)NC(C)C 95458664 ZZVOUNLBDXHITQ-VHSXEESVSA-N 198.310 2.367 0 40 AEAB Cc1cc2ccccc2c2nncn12 1567442 CJULVXJUDSJPDO-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB CC(C)(C)C(=O)c1ccccn1 3882845 LTHFMKSCCBAWAT-UHFFFAOYSA-N 163.220 2.310 0 40 AEAB O=C(O)[C@@H]1SCCc2ccccc21 5776450 DFJHJOVHYMRRGW-SECBINFHSA-N 194.255 2.102 0 40 AEAB in-vitro NCc1ccc(-c2cccnc2)s1 12370797 JHLIGYPHPBLDDL-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB in-vitro OCc1nc2cccc3cccc([nH]1)c32 16916391 JEZCQKKWTIYYMX-UHFFFAOYSA-N 198.225 2.208 0 40 AEAB CC(C)C(=O)Nc1ccc(F)cc1N 20157312 ITTAQXMVLQPQOB-UHFFFAOYSA-N 196.225 2.002 0 40 AEAB CC(C)(C)c1cc[nH]c(=S)n1 40538002 FDBGOCIMTYEORL-UHFFFAOYSA-N 168.265 2.437 0 40 AEAB Cc1c(O)cc2sc(=O)oc2c1C 62725264 DJASWJYCIFOWAI-UHFFFAOYSA-N 196.227 2.177 0 40 AEAB O=Cc1c(-c2ccco2)noc1Cl 71976703 LGXQVJOMEAGDHN-UHFFFAOYSA-N 197.577 2.401 0 40 AEAB C[C@H]1Oc2ccccc2OC1(F)F 91252126 YWDVLLRKZRDPTO-ZCFIWIBFSA-N 186.157 2.439 0 40 AEAB C/C=C(C)/C=C/C(=O)OCC 96031784 RCGUDPCNDKMRQV-CUXHJGIESA-N 154.209 2.072 0 40 AEAB in-vitro Cc1cc(O)n(-c2ccccc2C)n1 101420421 DSEREVMRCRKRBM-UHFFFAOYSA-N 188.230 2.195 0 40 AEAB CC(C)=CCOc1ncc(C)cn1 1775973545 JKSZFYMTPGRLQX-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB O=Cc1c(S)[nH]c2ccccc12 14589080 ITVZJCAUYSGPDZ-UHFFFAOYSA-N 177.228 2.269 0 40 AEAB endogenous,in-man Nc1c(Cl)nc2ccccc2c1N 26441120 KERSAFJGNOGGQZ-UHFFFAOYSA-N 193.637 2.053 0 40 AEAB CC[C@@H](NC1CCN(C)CC1)C(C)C 37256110 QYDJCJJUXZVZMH-GFCCVEGCSA-N 198.354 2.105 0 40 AEAB Cc1cccc(CC[C@H](C)N)c1 37479267 IUZQNDMIOVOMPG-JTQLQIEISA-N 163.264 2.275 0 40 AEAB CCCNCc1cnn(CC(C)C)c1 40932486 FHHUBYHQPOLWGH-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB CCN[C@@H]1CCCC[C@@H]1OC(C)C 49894732 WRVDPTUDYRXYNW-MNOVXSKESA-N 185.311 2.332 0 40 AEAB CC(C)O[C@@H]1CCCCC[C@@H]1N 54036220 BAVZGQJPMLRYFK-VHSXEESVSA-N 171.284 2.071 0 40 AEAB CC(C)(C)[C@H]1CN[C@H](C(C)(C)C)CN1 59287718 PVIDRYFYIRNNBP-AOOOYVTPSA-N 198.354 2.009 0 40 AEAB Cc1noc([C@H]2CC=CCC2)n1 61957946 GFMFCDINWMXXSD-QMMMGPOBSA-N 164.208 2.202 0 40 AEAB Cc1ccoc1C(=O)N[C@H](C)C1CC1 65515781 GUFCATIZZJKJEX-MRVPVSSYSA-N 193.246 2.116 0 40 AEAB O=C(c1ccncc1)[C@@H]1CCSC1 69983452 LWNMMEMVAWGBBI-SECBINFHSA-N 193.271 2.017 0 40 AEAB C[C@@H]1CC(CCO)C[C@@H](C)C1 75496639 ZUXMVGNCVAYNEP-IUCAKERBSA-N 156.269 2.441 0 40 AEAB in-vitro COC(=O)c1ccc2ccncc2c1 82046837 IBSCADYIYSQTJC-UHFFFAOYSA-N 187.198 2.021 0 40 AEAB in-vitro Cc1ccc2c(F)ccc(O)c2n1 85399558 YMDMCOFPYPOKJD-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB Cc1ccccc1NC[C@@H]1C[C@@H]1CO 96509457 WZFKWTJXZVASFL-WDEREUQCSA-N 191.274 2.035 0 40 AEAB C1C[C@H]2C3C4[C@@H](CC[C@@H]42)[C@H]13 104291497 NUFMNRYWZHLLTD-QGPWORDESA-N 134.222 2.298 0 40 AEAB C[C@@]1(F)CCC[C@@H](CC(=O)O)C1 212584736 GQBHXKWYXVXZQQ-IONNQARKSA-N 174.215 2.380 0 40 AEAB CC[C@@H]1Cc2[nH]ccc2[C@@H](C)N1 223713140 RHJJBLBHRFQUTG-HTQZYQBOSA-N 164.252 2.000 0 40 AEAB CCCc1ccc(CNC2CC2)n1C 226020779 ZYJMLYXSYDOPNF-UHFFFAOYSA-N 192.306 2.230 0 40 AEAB C[C@H]1Cc2c(ccc(Cl)c2N)O1 642882586 PDNBADKBEIKKAP-YFKPBYRVSA-N 183.638 2.246 0 40 AEAB Cc1ccc2oc(=O)c(C)c(O)c2c1 57836 NNJOEAKMUSWNRO-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB biogenic,in-vitro CC(=O)OC[C@H]1C[C@@H]2C=C[C@H]1CC2 158057 JXDQGPOVAYXKBT-OUAUKWLOSA-N 180.247 2.152 0 40 AEAB Cc1cc(C(=O)O)cc(C)c1N(C)C 346030 ZBIUDEQQTZTOHZ-UHFFFAOYSA-N 193.246 2.068 0 40 AEAB C[C@@H](N)c1cc2ccccc2o1 3705343 KJCGVGWCEJJQSW-SSDOTTSWSA-N 161.204 2.453 0 40 AEAB in-vitro Cc1cc(C)c2c(c1)C[C@@]2(C)O 3847720 FTMLYQUBUAEJDC-LLVKDONJSA-N 162.232 2.067 0 40 AEAB Cc1cccc(-c2cc(N)[nH]n2)c1C 19484531 NJBFTYJKOCGBAV-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB in-vitro C[C@H](N)[C@H]1C[C@@H]1c1ccc(F)cc1F 20594529 PYWFRYSSAZWFMH-WQGWLQIFSA-N 197.228 2.416 0 40 AEAB Oc1cnn(-c2ccc(Cl)cc2)c1 34408520 MJMACUIRWXDBHT-UHFFFAOYSA-N 194.621 2.231 0 40 AEAB in-vitro Cc1noc(C)c1CN[C@H](C)C1CC1 35136701 XVXMWFVNNZSFDA-SSDOTTSWSA-N 194.278 2.180 0 40 AEAB CCOc1ccc(N)c(Cl)c1 38949568 XSTNAUAXJUJNAK-UHFFFAOYSA-N 171.627 2.321 0 40 AEAB C[C@@H]1C[C@H]1C(=O)N(C)C1CCCCC1 40161638 RPDVHKWYANXMRJ-MWLCHTKSSA-N 195.306 2.434 0 40 AEAB COc1ccccc1SCC(C)=O 41031012 XFRFXWPKIXJCBA-UHFFFAOYSA-N 196.271 2.376 0 40 AEAB CCC[C@@H](N)c1ccc(C)o1 43609997 XMVBGEGWNYBRJC-MRVPVSSYSA-N 153.225 2.388 0 40 AEAB O=CN1CCC[C@H]1c1cccs1 72221640 USAZUIMKKONAOX-QMMMGPOBSA-N 181.260 2.041 0 40 AEAB CC1(C)CN[C@H]2CCCC[C@@H]21 76589733 FYIBXGADAOXNGQ-IUCAKERBSA-N 153.269 2.175 0 40 AEAB FC(F)Oc1ccc2[nH]ncc2c1 80442826 RAILRWBDHWNUFC-UHFFFAOYSA-N 184.145 2.164 0 40 AEAB in-vitro Cc1cc(F)cc(C2(N)CC2)c1 83574281 RYZXXINPHWURPN-UHFFFAOYSA-N 165.211 2.082 0 40 AEAB Cc1ncccc1NCc1ccncc1 85726747 ZHNWOSOJTSBEHN-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CO[C@H](C)c1ncc(C)c(Cl)n1 96529021 CPRNECRKJKRDCA-ZCFIWIBFSA-N 186.642 2.146 0 40 AEAB C[C@@H](c1ccccc1)N1CC=CC1=O 144731130 MIXFAEPWCWRDBG-JTQLQIEISA-N 187.242 2.146 0 40 AEAB CC1=NC(=S)N=C1CC(C)C 409419140 WGXIOYBKXNNXRV-UHFFFAOYSA-N 168.265 2.233 0 40 AEAB NC[C@H]1CC[C@H](C(F)(F)F)CC1 585670010 XAKIXQQQAQHCMN-LJGSYFOKSA-N 181.201 2.314 0 40 AEAB CC1(C)[C@H]2CC[C@@](C)(O)[C@@H]1C2 1081323 YYWZKGZIIKPPJZ-QXFUBDJGSA-N 154.253 2.194 0 40 AEAB COc1ccc(C)cc1[C@H](C)N 3705330 BIWQIGJYBOPFLL-QMMMGPOBSA-N 165.236 2.023 0 40 AEAB in-vitro Cn1c(-c2ccccc2)csc1=N 4813800 XVNKXRIGBXHLBH-UHFFFAOYSA-N 190.271 2.233 0 40 AEAB CCC(CC)NC[C@H]1CCCN1CC 19960082 OEZWJIMUMODHDX-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB Fc1cccc(F)c1CNC1CC1 22223213 PJJAYNMZLKUGNZ-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB in-vitro CCCC[C@@H]1CCC(C(=O)O)=NC1 31614583 VNAADMGMKMLUDU-MRVPVSSYSA-N 183.251 2.112 0 40 AEAB COc1ccc2c(c1)C(=O)CCCO2 34079475 CZDQPKDUJDKJRF-UHFFFAOYSA-N 192.214 2.051 0 40 AEAB in-vitro Cc1cc2c(cc1C)CNCCC2 57935904 OJNZNSQVLRRFHI-UHFFFAOYSA-N 175.275 2.339 0 40 AEAB CCc1ccc(/C=C/CO)cc1 70452918 YHTRWYSKMHZKOT-ONEGZZNKSA-N 162.232 2.255 0 40 AEAB in-vitro C1C[C@H]2C3C4[C@H](CC[C@@H]42)[C@@H]13 71785902 NUFMNRYWZHLLTD-OUUZFZCISA-N 134.222 2.298 0 40 AEAB CC1(C)CC(N)CC(C)(C)S1 75563925 NBFHRJSLXMMDCH-UHFFFAOYSA-N 173.325 2.398 0 40 AEAB CCOCC1(CNC(C)C)CCC1 96515659 ROODHFJAJXGYAU-UHFFFAOYSA-N 185.311 2.191 0 40 AEAB NCC1C[C@H]2CCC[C@H](C1)C2 103707601 CXNHZWNOGSBYEC-IUCAKERBSA-N 153.269 2.162 0 40 AEAB Clc1ccc2c(n1)OCCC2 200686607 BRDDXQFWKZKYKS-UHFFFAOYSA-N 169.611 2.060 0 40 AEAB C[C@H](F)COc1ccc(O)cc1 212427423 XZBVMRZUHXQNAG-ZETCQYMHSA-N 170.183 2.129 0 40 AEAB F[n+]1c(Cl)cccc1Cl 388508 HTASWBINPOKBEU-UHFFFAOYSA-N 166.990 2.014 0 40 AEAB CCCCOC(=O)c1ccco1 1687034 PAMQYEWNNPDBLM-UHFFFAOYSA-N 168.192 2.237 0 40 AEAB CCC[C@@H](O)CC(C)C 2508092 QXPLZEKPCGUWEM-MRVPVSSYSA-N 130.231 2.194 0 40 AEAB Cc1cc2c(c(C)c1C)CC2=O 3847811 MYTUQIAUTUWXOA-UHFFFAOYSA-N 160.216 2.351 0 40 AEAB Cc1cccc(C)c1OC[C@H](C)NO 6071743 ABMUWCMGKRQAIK-JTQLQIEISA-N 195.262 2.050 0 40 AEAB in-vitro Nc1c(F)ccc(Cl)c1F 12359240 CIJUAFFSMAKNNH-UHFFFAOYSA-N 163.554 2.200 0 40 AEAB in-vitro CCCCc1ccnc(C(=O)O)c1 14982340 XXKNPKZQZRFTRA-UHFFFAOYSA-N 179.219 2.122 0 40 AEAB O[C@@H]1CCOc2c(Cl)cccc21 33494996 GPVZZVRDTLSVFZ-MRVPVSSYSA-N 184.622 2.156 0 40 AEAB in-vitro C[C@@H](CO)Sc1ccccc1 34588235 FINCDYVJHKIEBD-QMMMGPOBSA-N 168.261 2.160 0 40 AEAB Cc1cccc(OC(F)F)c1N 35283628 AUCZKWLCAYXRAY-UHFFFAOYSA-N 173.162 2.179 0 40 AEAB in-vitro CC(C)CCCCCO[N+](=O)[O-] 39598287 PWONZZKXEVZFDV-UHFFFAOYSA-N 175.228 2.411 0 40 AEAB CC(C)OC(=O)c1cccnc1Cl 70166344 KNKVAUDQVGHCSM-UHFFFAOYSA-N 199.637 2.300 0 40 AEAB in-vitro Cc1nc(NC(C)C)ccc1[C@H](C)N 72224052 KOIAGIQOCPRVPW-QMMMGPOBSA-N 193.294 2.230 0 40 AEAB C[C@@H](O)c1ccc2[nH]ccc2c1 75852805 NZNGHQCRCSECGP-SSDOTTSWSA-N 161.204 2.221 0 40 AEAB C[C@H](CN)Cc1c(F)cccc1F 82763142 QNNHVMNNKJTVPJ-ZETCQYMHSA-N 185.217 2.102 0 40 AEAB Oc1ccnc(C(F)(F)F)c1Cl 95761985 ZBDWYGFGTJVWGT-UHFFFAOYSA-N 197.543 2.459 0 40 AEAB C[C@H]1[C@@H]2C[C@H](CC23OCCO3)C1(C)C 102597228 WHQKRYIZYBWNIB-AEJSXWLSSA-N 196.290 2.432 0 40 AEAB c1ccn(-c2ccc3c(c2)OCO3)c1 253714 KFNHLYASYVUCQC-UHFFFAOYSA-N 187.198 2.206 0 40 AEAB CC1(C)OC(=O)[C@@H]2CCCC[C@@H]21 1725756 UPMLSDVHIQUHDV-SFYZADRCSA-N 168.236 2.128 0 40 AEAB Cc1cccc(O[C@@H]2CCNC2)c1C 14632130 KLRZIWKEHRGGDE-LLVKDONJSA-N 191.274 2.044 0 40 AEAB Cc1cccc(-c2nc(C=O)co2)c1 19723016 NHARQEDIOLVWDW-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB Cc1c(F)ccc2sc(N)nc12 38865670 DKFAKMRNAXFLMD-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB CC(=O)c1ccc(C)cc1C=O 39071173 SMMXWBUOALWELF-UHFFFAOYSA-N 162.188 2.010 0 40 AEAB O=C1COc2cc3ccccc3cc21 39240412 AGNAVLZORPISDD-UHFFFAOYSA-N 184.194 2.415 0 40 AEAB CCC(=O)Nc1ccc(F)cc1OC 40070358 XVBCSKLVGDRFAX-UHFFFAOYSA-N 197.209 2.183 0 40 AEAB O=C(O)[C@H]1CCc2cccc(Cl)c21 57490119 VGTKWUFJTDUXJN-ZETCQYMHSA-N 196.633 2.454 0 40 AEAB CNC/C=C/c1ccc(F)cc1F 70452781 GSKFJIRGTUSSLZ-NSCUHMNNSA-N 183.201 2.197 0 40 AEAB CC1(C)CCC[C@H](C(=O)O)C1 70683081 JVTKAQYLRKDVOL-ZETCQYMHSA-N 156.225 2.287 0 40 AEAB in-vitro Cc1n[nH]c2c(F)c(F)ccc12 71316334 QTZWOMIKPDFVQY-UHFFFAOYSA-N 168.146 2.150 0 40 AEAB Cc1ccc(Cl)cc1CCO 75856861 CWMIUPCQCGDNSZ-UHFFFAOYSA-N 170.639 2.183 0 40 AEAB FC(F)Oc1ccnc(Cl)c1 85224840 NPMVJHJZXXNKCH-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB in-vitro CC[C@H](O)Cc1ccc(F)c(F)c1 87447871 JSRDNMGGOHHHBV-QMMMGPOBSA-N 186.201 2.278 0 40 AEAB Fc1ccc(CN2CC=CC2)cc1 100009678 MVMHOUUQCHXFCK-UHFFFAOYSA-N 177.222 2.198 0 40 AEAB Cc1cc(F)c2c(c1)[C@@H](N)CCC2 238540176 KHZOHEUYVZEIKV-NSHDSACASA-N 179.238 2.470 0 40 AEAB [NH]c1cc(Cl)cc2cn[nH]c12 1542984394 JSGJPFDMTLMLDD-UHFFFAOYSA-N 166.591 2.131 0 40 AEAB Cc1cc2nncn2c2ccccc12 198132 FTNVDGUZYLOBSQ-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB CC1=C2CCCC[C@H]2COC1=O 1721552 XYEUXSNKBOGLRU-QMMMGPOBSA-N 166.220 2.050 0 40 AEAB NNc1ccc(C(F)(F)F)cc1F 2243143 VLSRTHHRMRUDKJ-UHFFFAOYSA-N 194.131 2.130 0 40 AEAB Cc1ccc([C@@H]2CCC(=O)O2)cc1 4072272 WTYWHEUXGYFXJS-JTQLQIEISA-N 176.215 2.373 0 40 AEAB COC(=N)c1ccc(Cl)cc1 5064240 YETTYEFTHBHGHP-UHFFFAOYSA-N 169.611 2.312 0 40 AEAB CCOC(=O)NC1CCCCCC1 5473140 XUFJGQVDIGBKQT-UHFFFAOYSA-N 185.267 2.455 0 40 AEAB Cc1ccc(CNC(=O)C2CC2)cc1 6274913 KXRUMRDZJLCMJD-UHFFFAOYSA-N 189.258 2.021 0 40 AEAB CC(C)CNc1cccnc1 19884186 FBIGZLLGQZCYAG-UHFFFAOYSA-N 150.225 2.150 0 40 AEAB in-vitro CC(C)(C)c1nc(C=O)cs1 20216484 FRDJFHQNSCNWED-UHFFFAOYSA-N 169.249 2.253 0 40 AEAB Cc1ccc2nncc(C)c2c1 34197331 SFYXKILVPLPBKP-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB CC[C@H](C)OCC(F)(F)F 34207048 MKBGDEOCZAFTIH-YFKPBYRVSA-N 156.147 2.364 0 40 AEAB CCCCNCC1CCC1 37179718 FSABGFFPLBHGOA-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB COc1cc(Cl)sc1C(=O)O 39294858 RCDOODVQCLLQIC-UHFFFAOYSA-N 192.623 2.108 0 40 AEAB Cc1cc(F)ccc1[C@H]1C[C@H]1C(=O)O 50568873 RRCCHEZUYWTWOV-NXEZZACHSA-N 194.205 2.322 0 40 AEAB Cc1ccccc1Cc1cc[nH]n1 75629426 RJVYXJRVBQTOKC-UHFFFAOYSA-N 172.231 2.309 0 40 AEAB Cc1cc(F)cc(C2(CN)CC2)c1 84445474 VWFYKENFVCDJOD-UHFFFAOYSA-N 179.238 2.124 0 40 AEAB CCCOc1cc(F)cc(C(=O)O)c1 95732484 LKMIUTBJTLWDLN-UHFFFAOYSA-N 198.193 2.313 0 40 AEAB CCOC[C@@H](CN)C1CCCCC1 96526847 SXFZMMMDIXZONF-LLVKDONJSA-N 185.311 2.178 0 40 AEAB CC1(COc2ncccc2N)CCC1 96529278 RZTSBYWJCQKEJV-UHFFFAOYSA-N 192.262 2.233 0 40 AEAB Cc1ccc([C@H](C)N)c(Cl)n1 104671510 WYMKISHZVJCBNB-LURJTMIESA-N 170.643 2.063 0 40 AEAB Cc1ccc(N[C@H]2CCC[C@H]2N)cc1 218875654 CFKISMIEFSOYHX-NEPJUHHUSA-N 190.290 2.287 0 40 AEAB Cc1cc(F)cc(C2(N)CCC2)c1 238543474 UGBHMQWTZDISSD-UHFFFAOYSA-N 179.238 2.472 0 40 AEAB Cc1ccc(OCCCF)cn1 256053518 RTPLKMQNECLTCJ-UHFFFAOYSA-N 169.199 2.128 0 40 AEAB CC[C@@H](C)N[C@@H]1CSC1(C)C 306288355 MNTCWFXMSKSZKY-HTQZYQBOSA-N 173.325 2.269 0 40 AEAB C=Cn1c(C(=O)O)cc2c1CCCC2 259228 IWDLLWMCEOXYHA-UHFFFAOYSA-N 191.230 2.166 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](O)C1 3846059 ULJXKUJMXIVDOY-BBBLOLIVSA-N 156.269 2.440 0 40 AEAB endogenous,in-man CCC[C@@H]1CSC(C)=N1 5431977 MLGJXLTTXXFOAD-SSDOTTSWSA-N 143.255 2.320 0 40 AEAB CCc1ccc(NC(=O)OC)cc1 5477297 IGBOEFBYXMNOKG-UHFFFAOYSA-N 179.219 2.427 0 40 AEAB OCc1cccn1-c1ccc(F)cc1 8701683 KIQICWILMXZASZ-UHFFFAOYSA-N 191.205 2.109 0 40 AEAB Cc1ccc(Cl)c(N)c1F 12359282 QXHIYPYDZBWKFU-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB C/C=C\c1cc(OC)c(O)c(OC)c1 17147780 YFHOHYAUMDHSBX-PLNGDYQASA-N 194.230 2.443 0 40 AEAB c1ccc(NC[C@@H]2CCOC2)cc1 19879589 YUNAEHHLGYDTME-JTQLQIEISA-N 177.247 2.135 0 40 AEAB CN[C@H](C)c1cc(F)ccc1F 21962596 SRVVQVRSBZVYPA-ZCFIWIBFSA-N 171.190 2.245 0 40 AEAB in-vitro O=Cc1c[nH]c2cc(F)c(F)cc12 26894166 JVFNNILBFBSJLA-UHFFFAOYSA-N 181.141 2.259 0 40 AEAB N[C@H]1C[C@@H]1c1ccc(Cl)cc1 32006481 VQLXPSANRSPTEZ-BDAKNGLRSA-N 167.639 2.155 0 40 AEAB in-vitro CC(=O)N1CCc2sccc2[C@H]1C 32781379 PVFDMSGBIDVRNR-SSDOTTSWSA-N 195.287 2.214 0 40 AEAB CC(C)c1nn(C)c(Cl)c1C=O 36378493 UKQGPFHWTAMXCP-UHFFFAOYSA-N 186.642 2.009 0 40 AEAB in-vitro CC(C)C[C@H](C)N[C@H]1CCCC[C@@H]1O 37691445 XYFRSYHQRYEORU-SRVKXCTJSA-N 199.338 2.314 0 40 AEAB COc1cc(C)c(N)c(C)c1C 39089577 ZWFQMPDJHVVIGB-UHFFFAOYSA-N 165.236 2.203 0 40 AEAB in-vitro COc1cc(OC)c2cnccc2c1 39119746 BRHIJXZCVQIOOR-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB Cc1ccc(F)cc1C1(N)CC1 54404895 SMHGDDWSRLMTRU-UHFFFAOYSA-N 165.211 2.082 0 40 AEAB Fc1ccccc1OC[C@H]1CCOC1 70234443 UMBKXHVVJBKMRH-VIFPVBQESA-N 196.221 2.241 0 40 AEAB C[C@H]1C[C@H](C(C)(C)C)CCN1 75542331 CDJJBDNOINTHLQ-DTWKUNHWSA-N 155.285 2.421 0 40 AEAB CC(=O)Oc1ccc(Cl)c(F)c1 82046464 UVFSXJHNVMEFPN-UHFFFAOYSA-N 188.585 2.404 0 40 AEAB CCCc1ccccc1CN 84426549 PMVKAPTVFIPZNA-UHFFFAOYSA-N 149.237 2.098 0 40 AEAB CNc1ccc(C)c(OC)c1 84426640 WVSKSHVCHRAXTA-UHFFFAOYSA-N 151.209 2.045 0 40 AEAB C[C@@H](CCN)Cc1cccs1 87936944 PWCCOWMGASYFJY-QMMMGPOBSA-N 169.293 2.276 0 40 AEAB CC(C)(C)N(c1ccccc1)[N+](=O)[O-] 348031 YIDBYNYUCTVGQG-UHFFFAOYSA-N 194.234 2.483 0 40 AEAB Cc1csc(C)c1 1845884 CPULIKNSOUFMPL-UHFFFAOYSA-N 112.197 2.365 0 40 AEAB endogenous,in-man C[C@H]1COCCCCCC(=O)C1 4962625 ABUSTBDPECXEAL-SECBINFHSA-N 170.252 2.172 0 40 AEAB CC(C)[C@@H](NO)c1ccccc1 8700252 HCZDPFGDLXZFHE-SNVBAGLBSA-N 165.236 2.363 0 40 AEAB C[C@H]1C[C@@H](C)OC2(CCCC2)O1 12402992 MLRVHGZYWWKPPB-DTORHVGOSA-N 170.252 2.471 0 40 AEAB CC[C@@H](C(=O)O)c1ccccc1OC 19726411 WRALPBWCJLQNJW-MRVPVSSYSA-N 194.230 2.273 0 40 AEAB CC[C@@H](C)NCCc1ccccn1 19916912 WIWAWEZYLFFUSR-SNVBAGLBSA-N 178.279 2.012 0 40 AEAB C[C@H](O)c1ccc(OC(F)F)cc1 21951423 RGSDDQLZKOJWLR-LURJTMIESA-N 188.173 2.341 0 40 AEAB in-vitro CN(C)CCCNc1ccccc1 27518209 KHICLGAAEQIDSH-UHFFFAOYSA-N 178.279 2.050 0 40 AEAB O[C@@H]1CCCN(CC2CCCCC2)C1 32819339 RHEPVGOPIKIEJP-GFCCVEGCSA-N 197.322 2.023 0 40 AEAB NCCCCCCCCCCCO 36438319 QCSCNTGILDKNRW-UHFFFAOYSA-N 187.327 2.448 0 40 AEAB in-vitro COc1ccccc1-c1cocn1 58518699 ATWPVFSNULMMQD-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB CCCNC(=N)c1ccccc1 59926397 YYPCTPUYQVEKGN-UHFFFAOYSA-N 162.236 2.012 0 40 AEAB O[C@@]1(C2CC2)CCc2cc(F)ccc21 67802530 ROTZXCUDCJEREJ-GFCCVEGCSA-N 192.233 2.370 0 40 AEAB CCN1C(=O)[C@H]2C=CC=C3C=CC=C1[C@H]32 76555293 NBGLXLSYTQCGCS-CMPLNLGQSA-N 199.253 2.031 0 40 AEAB C=Cc1cc(O)ccc1F 79057857 FMCKWAQHSVZQMJ-UHFFFAOYSA-N 138.141 2.174 0 40 AEAB C[C@@H]1C[C@@H]1c1ncc(C=O)s1 83254804 VSACYAONIVUIDS-VDTYLAMSSA-N 167.233 2.079 0 40 AEAB in-vitro CC(=O)OC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C 100645078 MICUVFFRQQCBES-QNHXCVIDSA-N 194.274 2.232 0 40 AEAB FCCNc1ccccc1 1724315 FTPHSZHORWIRPP-UHFFFAOYSA-N 139.173 2.068 0 40 AEAB CC(=O)CC[C@@H](CC(=O)O)C(C)C 1868398 ZLKOMEDABHKFAC-VIFPVBQESA-N 186.251 2.103 0 40 AEAB CC(C)NC(=O)Nc1cccs1 4034426 ODMFSEZPSZSYEZ-UHFFFAOYSA-N 184.264 2.278 0 40 AEAB Cc1ccc(N[C@@H](C)C(=O)O)c(C)c1 8702716 UDIGBKOTHASVMS-VIFPVBQESA-N 193.246 2.188 0 40 AEAB C[C@H](O)/C=C\[C@H]1CC=CCC1 12417606 QSDOLTSXPSKQQC-OWSSEVEYSA-N 152.237 2.280 0 40 AEAB CCC[C@@H](C)NN[C@H](C)CCC 19167446 SAWUZIDHLBHWDT-NXEZZACHSA-N 172.316 2.458 0 40 AEAB C[C@H]1CCCC[C@H]1NCCCN(C)C 19958228 KBRBFFKVRBYBAD-NWDGAFQWSA-N 198.354 2.106 0 40 AEAB Cc1ccccc1-c1cc(CN)no1 26547748 UKKCDSAKZURJCF-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB CCOc1ccc([C@H]2C[C@H]2CN)cc1 41205289 ATLDPPXBSALOLY-CMPLNLGQSA-N 191.274 2.148 0 40 AEAB Cc1cccnc1[C@@H]1CCCCN1 72211143 BDLIUSYIVIULPI-JTQLQIEISA-N 176.263 2.205 0 40 AEAB Cc1ccnc([C@H](O)c2ccccc2)c1 82643525 HABSCARMXAYWDV-CYBMUJFWSA-N 199.253 2.472 0 40 AEAB Cc1ccc(F)c([C@H](C)N)c1F 95684759 BQMQHQLWIVKOLZ-LURJTMIESA-N 171.190 2.293 0 40 AEAB CCNCCCSC(F)(F)F 95918295 YRPWWXMUHJRXSV-UHFFFAOYSA-N 187.230 2.239 0 40 AEAB CCCC(=O)[C@H]1CCCC[C@@H]1C(=O)O 218824281 PHERAYBEPGFDTN-IUCAKERBSA-N 198.262 2.247 0 40 AEAB C[C@@H](O)c1cccc2c1CC=C2 953000934 VJACGHCPRBZLMS-MRVPVSSYSA-N 160.216 2.309 0 40 AEAB CC[C@@H](C)OC(=O)OCC(F)F 1083809122 JCEJJWABIZWRGL-RXMQYKEDSA-N 182.166 2.203 0 40 AEAB C[C@@H](CN)c1c[nH]c2cc(F)ccc12 1627055 KJGOEBPCOOEHSG-ZETCQYMHSA-N 192.237 2.369 0 40 AEAB in-vitro C[C@@H]1COCCCCCC(=O)C1 1868570 ABUSTBDPECXEAL-VIFPVBQESA-N 170.252 2.172 0 40 AEAB COc1ccc2c(c1)[C@H](N)CCC2 8699643 XVZQKVKVDOXQJG-LLVKDONJSA-N 177.247 2.031 0 40 AEAB in-vitro OCc1ccc(N2CCCCCC2)o1 8727909 PMOILGDNOKVQMK-UHFFFAOYSA-N 195.262 2.152 0 40 AEAB COc1ccc(C)cc1[C@H](C)O 12506505 LPTWYDMGMVMECF-QMMMGPOBSA-N 166.220 2.057 0 40 AEAB in-vitro CC(C)CCOC[C@@H]1CCCNC1 14631085 QCXNMIQIRYFYMJ-LLVKDONJSA-N 185.311 2.049 0 40 AEAB Cc1ccc(CNC(C)(C)C)o1 22166400 FGZYUEXAAWDNKW-UHFFFAOYSA-N 167.252 2.476 0 40 AEAB Cc1cccc([C@@H]2C[C@H]2C(=O)O)c1 31829258 UCXIWZIPSQJEPF-VHSXEESVSA-N 176.215 2.183 0 40 AEAB CN(C(=O)c1ccc[nH]1)C1CCCC1 32893603 BJSGFZKLHIDILC-UHFFFAOYSA-N 192.262 2.029 0 40 AEAB CC(C)c1cc(CN)ccc1F 32914699 AIYMDQHZXUSGRO-UHFFFAOYSA-N 167.227 2.408 0 40 AEAB C=CC(=O)NC1CCCCCCC1 36334218 WDUCEMBDJSELLG-UHFFFAOYSA-N 181.279 2.402 0 40 AEAB CCC[C@@H](CC)C(C)=O 38004180 NSYLUOVMDCLUAK-MRVPVSSYSA-N 128.215 2.402 0 40 AEAB CC(C)C(=O)[C@H]1CCCC[C@@H]1C(=O)O 39646460 UUUSBNUPHCWAIF-IUCAKERBSA-N 198.262 2.103 0 40 AEAB CN[C@H](C)c1sc(C)nc1C 40518778 YVLIGMQLZXNHQN-RXMQYKEDSA-N 170.281 2.040 0 40 AEAB in-vitro CN[C@@H](C)c1sc(C)nc1C 40518779 YVLIGMQLZXNHQN-YFKPBYRVSA-N 170.281 2.040 0 40 AEAB in-vitro C[C@@H]1CC[C@H]2CCCN[C@@H]2C1 84328641 NTFIZKBFGDVPFN-OPRDCNLKSA-N 153.269 2.175 0 40 AEAB CCC[C@@H](CCCNCC)OC 85396561 CSKCKCMPFLCDTD-JTQLQIEISA-N 173.300 2.191 0 40 AEAB CCCN[C@@H]1C[C@H]2CC[C@H]1C2 101616774 BGQLAJSTSCIEMI-LPEHRKFASA-N 153.269 2.175 0 40 AEAB COC(=O)C1([Si](C)(C)C)CC1 196248005 NTCUJDVDXGXHPE-UHFFFAOYSA-N 172.300 2.032 0 40 AEAB CC1=C[C@H](C)[C@@H](CO)[C@@H](C)C1 227386277 DMXUBGVVJLVCPB-LPEHRKFASA-N 154.253 2.217 0 40 AEAB Cc1noc(C)c1-c1ccc(CN)o1 238529283 PNNJTQNEXBXOCO-UHFFFAOYSA-N 192.218 2.010 0 40 AEAB Cc1cc(F)c(Cl)c(CO)c1 307006622 LEWZQIYAQMJIRG-UHFFFAOYSA-N 174.602 2.280 0 40 AEAB CC[C@H](NC1CSC1)C(F)(F)F 379328322 OVEVBNPNVCPGMX-LURJTMIESA-N 199.241 2.032 0 40 AEAB O[C@H]1CC[C@@H]1Nc1cccc(Cl)c1 575594212 DWENPKZECXWRCE-UWVGGRQHSA-N 197.665 2.275 0 40 AEAB O=C(C1CC1)N1CCC(C2CC2)CC1 646760220 SRVBLBALXNAOCL-UHFFFAOYSA-N 193.290 2.045 0 40 AEAB CC(C)=CCOc1cncc(C)n1 1775973120 IBMNZJLBZQZABS-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB Cc1oncc1-c1cn2ccccc2n1 1403520 WJWBBLLJYULSCU-UHFFFAOYSA-N 199.213 2.298 0 40 AEAB CC(C)(C)C(C)(C)C(=O)O 1689851 PIBUNTNSFAPZPC-UHFFFAOYSA-N 144.214 2.143 0 40 AEAB in-vitro CC[C@](C)(O)C(C)(C)C 2029322 KLIHWYNSISMOMR-QMMMGPOBSA-N 130.231 2.194 0 40 AEAB NC(=S)c1ccc2occc2c1 2548445 FYYKZVFXMFFFHO-UHFFFAOYSA-N 177.228 2.067 0 40 AEAB CCOc1ccccc1[C@@H]1CCNC1 19785210 YQAOJWVABSPUHQ-SNVBAGLBSA-N 191.274 2.162 0 40 AEAB CC[C@H](C)CNC[C@@H]1CCCN1CC 20091984 YDGZVZMIRHOJPM-RYUDHWBXSA-N 198.354 2.106 0 40 AEAB NC[C@@H]1C[C@@H]1c1c(F)cccc1F 34893520 CXXJOCRJAABWDN-BQBZGAKWSA-N 183.201 2.027 0 40 AEAB CC[C@@H]1CCCCN1C[C@@H]1CCCN1 37083509 FCJGOADSNIRJKH-NWDGAFQWSA-N 196.338 2.003 0 40 AEAB Nc1c(Cl)ccc2ccncc12 39119726 MNZMTNUGYPSZRQ-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro C[C@H]1CC[C@H](C(=O)O)C1(C)C 45795836 LYJVKLGSDVKQPY-NKWVEPMBSA-N 156.225 2.143 0 40 AEAB O=Cc1cccc(OC(F)F)c1F 47203343 YUVUAXKEQGPEPX-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB Cc1ccc(C[C@@H](C)O)cc1C 49669343 OSVSOXRGOITGRX-SNVBAGLBSA-N 164.248 2.227 0 40 AEAB Cc1cccc(-c2cc(C=O)on2)c1 58520583 DXQBKEWQAXECRX-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB in-vitro Cc1cccc(-c2noc(S)n2)c1 61881104 KHOCBBOVTZGQJT-UHFFFAOYSA-N 192.243 2.334 0 40 AEAB in-vitro Cc1nc(Cl)ccc1CN(C)C 71789862 BRJLXCQMSPVMMQ-UHFFFAOYSA-N 184.670 2.105 0 40 AEAB C[C@H](c1ccccc1)C1(N)CC1 82850376 XQWXIBXLOSAGPW-SECBINFHSA-N 161.248 2.281 0 40 AEAB NCCc1cnc(C2CCCC2)s1 84360233 KMSNIGOTEAOGHU-UHFFFAOYSA-N 196.319 2.302 0 40 AEAB Cc1cc(O)c2cccnc2c1 85385977 XELYUPLMNJLHOQ-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CC(C)(O)c1cccc2ncccc12 88100499 UJKWRVAJIQLQAF-UHFFFAOYSA-N 187.242 2.462 0 40 AEAB Cc1nc2nccc(Cl)c2nc1C 95097359 UFXVPYJKFJSFNF-UHFFFAOYSA-N 193.637 2.295 0 40 AEAB Cc1ccc2c(c1)C[C@H](C)C2=O 107400583 FFLDXLWVAGFFMF-QMMMGPOBSA-N 160.216 2.370 0 40 AEAB O=C(O)[C@H]1CCCCC12CCC2 107404322 APHMZDHNBWVDIT-MRVPVSSYSA-N 168.236 2.432 0 40 AEAB O=C1[C@H]2CC[C@@H](C2)C12CCC2 116878115 XZYUUDBZSUEKCN-YUMQZZPRSA-N 150.221 2.156 0 40 AEAB CCN1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825945 WIOQZWZXRPTPGU-RKDXNWHRSA-N 178.279 2.342 0 40 AEAB CC(C)C(=O)N(C)C1CCCCC1 29802 QAIZLXXUFOABTM-UHFFFAOYSA-N 183.295 2.434 0 40 AEAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O 967515 NOOLISFMXDJSKH-IVZWLZJFSA-N 156.269 2.440 0 40 AEAB in-man,metabolite Cc1ccc([C@H]2CCCN2C)cn1 2526416 SWNIAVIKMKSDBJ-LLVKDONJSA-N 176.263 2.157 0 40 AEAB in-vitro Cc1ccc(N)c(OC(F)F)c1 2558381 UZCXAZAIBXSTKB-UHFFFAOYSA-N 173.162 2.179 0 40 AEAB O=C(c1ccccc1F)N1CCCC1 3164327 AZBXHPRYPHBYCV-UHFFFAOYSA-N 193.221 2.062 0 40 AEAB O[C@@H]1CCC2=C(C1)[C@@H]1CC[C@H]2C1 5104869 PMTGNAJHZAMDIW-DJLDLDEBSA-N 164.248 2.258 0 40 AEAB Nc1ccc2[nH]c3ncccc3c2c1 5331474 SXXPHNORRNYUET-UHFFFAOYSA-N 183.214 2.298 0 40 AEAB Cc1cccc(C)c1OCCCN 11569594 OYDZSDUFRFAFNI-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB in-vitro C1CC[C@@H]2CNCC[C@H]2CC1 21376717 VDDWAXBJERNDGR-NXEZZACHSA-N 153.269 2.176 0 40 AEAB Cc1cc2ccccn2c1C=O 26512015 NSNHZFJVTGYUQQ-UHFFFAOYSA-N 159.188 2.060 0 40 AEAB in-vitro CC(C)Cc1nc(C(=O)O)cs1 36220728 GELCNJDITWBJJG-UHFFFAOYSA-N 185.248 2.040 0 40 AEAB in-vitro CC(C)C[C@H](C)NC1CCN(C)CC1 37264411 YRADOXUTPGRSEU-NSHDSACASA-N 198.354 2.105 0 40 AEAB Cc1c(F)ccc2c1NCCC2 43320533 AJBPWLFCGPTSIM-UHFFFAOYSA-N 165.211 2.492 0 40 AEAB CC(C)SC[C@@H]1CCCNC1 43471786 OIWVHBCHTFAYKL-SECBINFHSA-N 173.325 2.128 0 40 AEAB CNC/C=C/c1ccc(F)cc1 70453087 PLYRKKZZGXAHRK-NSCUHMNNSA-N 165.211 2.058 0 40 AEAB FC(F)(F)C[C@@H]1CCCCN1 76595846 FLHQWKPRNVRGCE-LURJTMIESA-N 167.174 2.081 0 40 AEAB CC(=O)c1ccc2cccc(O)c2n1 83276873 QDKCTGOYSQAWTE-UHFFFAOYSA-N 187.198 2.143 0 40 AEAB O=C(c1ccncc1)C1CCC1 84329743 AIMFRKBPCXGMQH-UHFFFAOYSA-N 161.204 2.064 0 40 AEAB CCCCCC(=O)[C@H]1CCCCN1 167700660 OFAIQLAVFJWYQT-SNVBAGLBSA-N 183.295 2.278 0 40 AEAB CC(C)CN1Cc2cccc(N)c2C1 11730928 ZBDAIRHLVCVACH-UHFFFAOYSA-N 190.290 2.240 0 40 AEAB in-vitro CCCCNC1CCN(CCC)CC1 19906930 XSVUMRDJUDAAGE-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB C[C@@H](NC1CC1)c1ccc(O)cc1 22141673 OWSOOZXCTUEZHW-MRVPVSSYSA-N 177.247 2.205 0 40 AEAB in-vitro C=CCN1C=CC=C/C1=C/N=O 34006370 QCIBHTJSNLWOJP-HJWRWDBZSA-N 162.192 2.166 0 40 AEAB Cc1ccc2nccc(C)c2n1 34545673 OWLRUQWOUYITHU-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB O=C(c1ccnc(Cl)c1)C1CC1 43210611 HEEQRCHSVMWWLK-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB COCC(=O)c1ccc(C)c(Cl)c1 43504746 IFKOTQKBVHTJLX-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB COc1ccc(C(C)(C)O)cc1F 55261498 LBJFWJRNCISGQZ-UHFFFAOYSA-N 184.210 2.062 0 40 AEAB C[C@H](O)Cc1ccc2ccccc2n1 63037816 DKGXPEAAAIRCLU-VIFPVBQESA-N 187.242 2.158 0 40 AEAB in-vitro CSc1cc(C(=O)O)oc1C 68591429 RPAKSZZUOAUZRS-UHFFFAOYSA-N 172.205 2.008 0 40 AEAB in-vitro OCC12CC3C[C@H](C1)C(F)[C@H](C3)C2 101388171 NUMVQWAOMKYOCQ-QHZLJDSJSA-N 184.254 2.143 0 40 AEAB Clc1cccn2c(Cl)nnc12 104470195 ZSKDUIISOKVWTF-UHFFFAOYSA-N 188.017 2.036 0 40 AEAB Cc1cc(C)c2c(c1)O[C@H](C)C2=O 105738193 ZYZXYQDSXSMWPA-MRVPVSSYSA-N 176.215 2.267 0 40 AEAB Cc1csc2ccnc(N)c12 163334413 DZGDGUWWCWHXIF-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB COC(=O)CCc1ccc(F)cc1C 228908458 IJRWLEDLWDSWKR-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB CC(=O)[C@@H]1C[C@H]1c1ccccc1 1665914 LFKRVDCVJRDOBG-QWRGUYRKSA-N 160.216 2.379 0 40 AEAB in-vitro O=C(O)[C@H]1[C@@H]2C=CCCCC[C@@H]21 1711581 IVLLSPWXSARWTH-VGMNWLOBSA-N 166.220 2.063 0 40 AEAB CCCCCC[C@@H](C)NC[C@H](C)O 1717254 DISHBGSVLCFKEG-MNOVXSKESA-N 187.327 2.316 0 40 AEAB CCCC(=O)N1CCC(C)CC1 1733528 SEXYCMHETBVTFR-UHFFFAOYSA-N 169.268 2.045 0 40 AEAB CCC(=S)NC(C)(C)CC(C)=O 2230235 LUEXWKFXQZQWKO-UHFFFAOYSA-N 187.308 2.071 0 40 AEAB C[C@H]1C[C@H]1c1ccc(CCC(=O)O)o1 4219161 UGXZHPJNQVWWGB-IONNQARKSA-N 194.230 2.420 0 40 AEAB in-vitro COCCN[C@@H](C)c1cccs1 19881376 PHOLWTBFOMZGDW-QMMMGPOBSA-N 185.292 2.045 0 40 AEAB Cc1cc(N)nc(-c2ccccc2)n1 20353485 VANNKJQSYXNHAL-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB in-vitro C[C@H]1CNc2nc3ccccc3n21 40175489 YISBYCPEDZEWRG-ZETCQYMHSA-N 173.219 2.023 0 40 AEAB Cc1cc2cc(C)c(=O)[nH]c2cc1C 61997521 FZHZFMRSFCPKTK-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB CCCNc1ccnn1C(C)C 62796924 GJXJSJFPNJOWBZ-UHFFFAOYSA-N 167.256 2.286 0 40 AEAB CC(=O)n1cc2cc(Cl)ccc2n1 95215843 WYICTRCVLDXUNT-UHFFFAOYSA-N 194.621 2.350 0 40 AEAB FC(F)(F)c1coc(Cl)n1 95628545 KKGQUKSJHXXOED-UHFFFAOYSA-N 171.505 2.347 0 40 AEAB Nc1cc(-c2ccncc2)cs1 104017508 CZMBSPFWRYOPOP-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB C[C@H](NN)c1c(F)cccc1Cl 104564551 LFWSDAJRGYDVPE-YFKPBYRVSA-N 188.633 2.003 0 40 AEAB CC(=O)[C@@H]1C[C@H](C(C)C)CCC1=O 107639839 UEMHJLQEPJICIC-ZJUUUORDSA-N 182.263 2.217 0 40 AEAB CCC(=O)Nc1ccc(F)c(OC)c1 162947853 HFDLOBQGRHPIDV-UHFFFAOYSA-N 197.209 2.183 0 40 AEAB Cc1occc1C(=O)NCC(C)(C)C 225868829 VLYRJPROOIFIAY-UHFFFAOYSA-N 195.262 2.364 0 40 AEAB Cc1cc(C)cc(N[C@@H]2CC[C@@H]2O)c1 585298888 QBSKZMSGKOVLCQ-NEPJUHHUSA-N 191.274 2.239 0 40 AEAB Cc1cnsc1Br 1027416 RHSYYJNRUMLECH-UHFFFAOYSA-N 178.054 2.214 0 40 AEAB in-vitro CC(=O)Nc1ccc(N(C)C)c(C)c1 1593854 GBBBKTOWNUUREU-UHFFFAOYSA-N 192.262 2.019 0 40 AEAB CCOC(=O)CSC(C)(C)C 4205091 FFJMCUJLEIRSMJ-UHFFFAOYSA-N 176.281 2.081 0 40 AEAB in-vitro Cc1cccc(C)c1O[C@@H](C)C(=O)O 6055954 YCBHDWAQGHERIL-VIFPVBQESA-N 194.230 2.155 0 40 AEAB in-vitro CC/C=C/CC(=O)N(CC)CC 6201840 CCBCHJHLBWXKJZ-BQYQJAHWSA-N 169.268 2.211 0 40 AEAB Cc1nn(C2CCCC2)cc1C=O 12357818 JHQLMBXGUBGNRM-UHFFFAOYSA-N 178.235 2.119 0 40 AEAB CC(=O)C(C(C)=O)C1C=CC=CC=C1 18189529 YWNYRHVJXKBAJO-UHFFFAOYSA-N 190.242 2.079 0 40 AEAB Cc1cc(CN2CCC[C@H](C)C2)on1 40013565 SUOJFBJOAUTTOI-VIFPVBQESA-N 194.278 2.215 0 40 AEAB CCCC(=O)[C@H]1C[C@H](C)CCC1=O 43651504 KMCFTGKYBSWHAK-RKDXNWHRSA-N 182.263 2.361 0 40 AEAB C[C@H](NC(C)(C)CN)c1ccccc1 57218617 KQXCVPMSXIJIDD-JTQLQIEISA-N 192.306 2.075 0 40 AEAB in-vitro Cc1cccc([C@@H]2C[C@H]2CO)c1 70453132 BVBZFGOPWRCASY-QWRGUYRKSA-N 162.232 2.091 0 40 AEAB CC[C@H](OC)c1cccc(N)c1 72210072 BTXLQRWGJLIFSU-JTQLQIEISA-N 165.236 2.366 0 40 AEAB CCCOc1ccccc1CC(=O)O 83822694 YDSWJZURYZJQON-UHFFFAOYSA-N 194.230 2.103 0 40 AEAB OCc1cccc2c(Cl)nccc12 95616422 OOKDUVACNODXCS-UHFFFAOYSA-N 193.633 2.381 0 40 AEAB NC[C@@]12CCC[C@H]1[C@H]1CC[C@H]2C1 100742543 ARWZOMADXPOLDP-XWLWVQCSSA-N 165.280 2.162 0 40 AEAB OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 251086108 HSPRVWPULGKMRC-AJBSGBCOSA-N 166.264 2.051 0 40 AEAB CC(=O)N[C@H]1CCCc2sccc21 1315208 VAXZXGLXBDGUOY-VIFPVBQESA-N 195.287 2.262 0 40 AEAB CC1=[N+]2CCCC[C@H]2CCC1 1621745 RVRAHASPZVFQFO-JTQLQIEISA-N 152.261 2.196 0 40 AEAB c1ccc(OP2OCCO2)cc1 1676904 NGBJGNHDKWOIHH-UHFFFAOYSA-N 184.131 2.339 0 40 AEAB CC1=CC[C@@H](CC(=O)O)C1(C)C 2045475 RKLDHGIEBMSKAK-QMMMGPOBSA-N 168.236 2.454 0 40 AEAB CCNCc1ccc(F)cc1F 19503529 YHKTVVQXLSORQR-UHFFFAOYSA-N 171.190 2.074 0 40 AEAB in-vitro Fc1cccc(C2=CCNCC2)c1 19811344 ILCNYFXNNQYRJP-UHFFFAOYSA-N 177.222 2.202 0 40 AEAB in-vitro CCc1ccnn1C(C)C 22637813 FFRURPBNKDRDMQ-UHFFFAOYSA-N 138.214 2.026 0 40 AEAB COc1ccc([C@H]2C[C@@H]2[C@H](C)O)cc1 34702391 UJVCTYJMLWDKTK-XXILOJSOSA-N 192.258 2.180 0 40 AEAB CCC1(O)CCC(C)CC1 37375518 GJVLLHFUVLXMCG-UHFFFAOYSA-N 142.242 2.338 0 40 AEAB C[C@@H](N)c1cc(F)ccc1Cl 39951977 QCOOJFVYFYLDCA-RXMQYKEDSA-N 173.618 2.499 0 40 AEAB C[C@H](N)CCc1ccc(F)c(F)c1 57218699 TVJUZDQYBVCQIX-ZETCQYMHSA-N 185.217 2.245 0 40 AEAB in-vitro CCCCN[C@H]1CCCSC1 61570943 PJCKGYGAVGIDQL-VIFPVBQESA-N 173.325 2.272 0 40 AEAB NC1CCC2(CCC2)CC1 71256314 RYAOBOBRKJJPEE-UHFFFAOYSA-N 139.242 2.058 0 40 AEAB CCC(=O)c1cnc(NC)c(C)c1 72222015 CKHOWHVMBDJUDU-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB Clc1ccc(Cl)c2n[nH]nc12 73634603 WUXJVNNVRXJAQY-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB COCCOc1ccc(S)cc1 77271059 JFEPIPILNMOARY-UHFFFAOYSA-N 184.260 2.001 0 40 AEAB in-vitro O=C(O)[C@H](F)C1CCCCCC1 88157327 QNNUKXSQHFFVFH-MRVPVSSYSA-N 174.215 2.380 0 40 AEAB C/C(=C\C(C)C)C1(N)CC1 90755632 JEWUQLGOHRTDQR-SOFGYWHQSA-N 139.242 2.080 0 40 AEAB CC(=O)OCCc1ccc(F)cc1C 95730023 BLMFFIDOVPDZAY-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB CC(C)[C@H]1COC(=O)[C@@H]1C(C)C 95949864 WGLYDASREZRSJZ-RKDXNWHRSA-N 170.252 2.088 0 40 AEAB [C-]#[N+]c1ccc2[nH]ncc2c1 100022892 KCOKQUCMOXRYMC-UHFFFAOYSA-N 143.149 2.114 0 40 AEAB CCCCNCc1ccc(CC)n1C 226019447 TVRPUVVUNYKVSV-UHFFFAOYSA-N 194.322 2.477 0 40 AEAB C1CCN(C[C@H]2CCCCO2)CC1 231439551 FPXBWEIBEBMSJU-LLVKDONJSA-N 183.295 2.041 0 40 AEAB CC[C@H](C)OCc1ccn(CC)n1 408715462 QDUISIRWJQVRLH-VIFPVBQESA-N 182.267 2.218 0 40 AEAB Fc1cccc(CO[C@H]2CCOC2)c1 1848565289 ORGWUCCQMGJBLB-NSHDSACASA-N 196.221 2.131 0 40 AEAB C/C=C/C(=O)Nc1ccccc1 1662525 BZSYYMAHNJHZCB-QHHAFSJGSA-N 161.204 2.201 0 40 AEAB C/C=C1\C(=O)Oc2ccccc21 2033548 UXEXPEPZLZMQQJ-UQCOIBPSSA-N 160.172 2.009 0 40 AEAB CSc1ccc([C@H](C)N)cc1 3705320 YOYGMCGRAMSGSR-ZETCQYMHSA-N 167.277 2.428 0 40 AEAB in-vitro COC(=O)C(C)(C)Cc1ccccc1 3848650 JWHXQYRCZPZNCW-UHFFFAOYSA-N 192.258 2.428 0 40 AEAB O=C(Nc1cccs1)N1CCCC1 5135493 UIKXKQRDTAROKF-UHFFFAOYSA-N 196.275 2.376 0 40 AEAB COc1cccc2c1CCC[C@@H]2N 5734156 WGLJGXBRZQHFBR-JTQLQIEISA-N 177.247 2.031 0 40 AEAB Fc1cccc2ccncc12 16159021 AAQUCBIWXJSBEU-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB in-vitro C[C@@H]1CCC[C@H](N(C)CCN(C)C)C1 19636778 ZAVFRUYUJHWKFT-NEPJUHHUSA-N 198.354 2.059 0 40 AEAB Nc1cc(-c2ccc(F)cc2F)no1 20078703 IWLVIVKGGLGGEH-UHFFFAOYSA-N 196.156 2.202 0 40 AEAB in-vitro Cc1cc(C)cc([C@@H]2C[C@H]2N)c1 43393047 RCCRLSSOEZSPAI-WDEREUQCSA-N 161.248 2.118 0 40 AEAB CC(=O)Cc1cc(F)c(F)c(F)c1 43502173 DXBXUBXXKZXBCL-UHFFFAOYSA-N 188.148 2.235 0 40 AEAB COc1ccc(C(C)(C)O)cc1C 58519599 PCKIEXRFFKXMKZ-UHFFFAOYSA-N 180.247 2.231 0 40 AEAB C[C@H](N)CCc1c(F)cccc1F 70452992 CIQBLRRBNYXOPL-ZETCQYMHSA-N 185.217 2.245 0 40 AEAB O=C(O)c1noc2ccc(Cl)cc12 82910917 KUDYWISGEFWOJH-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 251086119 HSPRVWPULGKMRC-QUARPLMYSA-N 166.264 2.051 0 40 AEAB C/C=C/C(=O)OCCc1ccccc1 1687127 DVHGIHSWUYRIPZ-QHHAFSJGSA-N 190.242 2.348 0 40 AEAB C/C=C/C=C/C(=O)Nc1nccs1 3163092 TUABTPCXCQHKMT-MQQKCMAXSA-N 194.259 2.214 0 40 AEAB C=C[S@@](=O)Cc1ccccc1 5158027 SMWJPJLZIVEXKQ-NSHDSACASA-N 166.245 2.079 0 40 AEAB c1ccc2c(c1)CNC(C1CC1)=N2 12896047 XKBBMSIEBMRHJU-UHFFFAOYSA-N 172.231 2.230 0 40 AEAB in-vitro Cc1ccc([C@@H](C)NC2CC2)o1 22174883 LDPCGLJPVDMZDK-MRVPVSSYSA-N 165.236 2.401 0 40 AEAB Cc1cccc(-c2cc(CN)no2)c1 26547751 BVVGXDSXMAEIIT-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB C=Cc1cccs1 32150628 ORNUPNRNNSVZTC-UHFFFAOYSA-N 110.181 2.391 0 40 AEAB endogenous,in-man CC(=O)N1CCC[C@@H]2CCCC[C@H]21 32819467 ISGKWYUBDFRQKA-WDEREUQCSA-N 181.279 2.188 0 40 AEAB c1ccc([C@H]2C[C@@H]3CNC[C@@H]32)cc1 34411008 ZEICVRUUVHTYRQ-UTUOFQBUSA-N 173.259 2.010 0 40 AEAB CNCc1cc(Cl)ccc1F 34977642 PZXLNIHUWNUZKU-UHFFFAOYSA-N 173.618 2.199 0 40 AEAB in-vitro Cc1ccc([C@H](N)c2ccccn2)cc1 36438570 QMZJADVJDRSQAP-ZDUSSCGKSA-N 198.269 2.438 0 40 AEAB in-vitro O=Cc1cc(F)ccc1N1CCCC1 37233679 SFRGDCGSEJEBRG-UHFFFAOYSA-N 193.221 2.238 0 40 AEAB C[C@H]1CSc2ccccc2NC1=O 39256459 SQVZWOGDKSYYIC-ZETCQYMHSA-N 193.271 2.367 0 40 AEAB in-vitro O=C(O)C1(c2cc(F)cc(F)c2)CC1 49351234 RTIJVNQRFGUGMW-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@H]1C(=O)O 52126783 XLHAOOLEPNMERJ-JQWIXIFHSA-N 190.242 2.357 0 40 AEAB Fc1ccc(F)c(C[C@H]2CCCN2)c1 69841728 SUMGGXXDCASROT-SNVBAGLBSA-N 197.228 2.259 0 40 AEAB F[C@@H]1CN(C2CCCCC2)C[C@H]1F 83317130 DSKZPSBKPCMZJX-NXEZZACHSA-N 189.249 2.311 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@@H](C)N1 223713194 RHJJBLBHRFQUTG-SFYZADRCSA-N 164.252 2.000 0 40 AEAB COC(=O)c1ccc(CC(C)C)n1C 226022629 DBQGUYJZUXSNKE-UHFFFAOYSA-N 195.262 2.010 0 40 AEAB O=C(O)[C@@H]1CC=CC[C@@H]1C(F)(F)F 238648307 UIDABFKCGLTQFA-RITPCOANSA-N 194.152 2.216 0 40 AEAB CCCCCNc1cnn(CCF)c1 256054101 UYAVVLCDHZXBQM-UHFFFAOYSA-N 199.273 2.455 0 40 AEAB Cc1nn(-c2ccccn2)c2c1CCC2 195095 HGFAEZBIFMFTTH-UHFFFAOYSA-N 199.257 2.064 0 40 AEAB O=c1ccc2c(Cl)cccc2o1 1628459 VYFHMNIBSWVKIH-UHFFFAOYSA-N 180.590 2.446 0 40 AEAB COc1cccc([C@@H](C)CC(=O)O)c1 1663871 XDMVUTYPFLYVOH-QMMMGPOBSA-N 194.230 2.273 0 40 AEAB in-vitro O=C1Nc2ccccc2CS1 1704510 BNIUUURYVJQILK-UHFFFAOYSA-N 165.217 2.465 0 40 AEAB Cc1ccc(SCCO)cc1C 2511113 FXLKXJDHOQHDHK-UHFFFAOYSA-N 182.288 2.388 0 40 AEAB FC(F)(F)c1n[nH]cc1Cl 4243628 YTLDTZLZQMKURR-UHFFFAOYSA-N 170.521 2.082 0 40 AEAB CCC(C)(C)C(=O)Nc1cc(C)on1 4980476 NCTZITWVKNRNSX-UHFFFAOYSA-N 196.250 2.358 0 40 AEAB CCCC(=O)c1ccc(O)c(OC)c1 34212600 ATFSJFVUBBVFDB-UHFFFAOYSA-N 194.230 2.384 0 40 AEAB CCCC(=O)c1cn(CC)nc1C 35655635 UCYWAIWPOZWIMH-UHFFFAOYSA-N 180.251 2.194 0 40 AEAB C[C@H]1CCCCN1C1(CN)CCCC1 37008914 ZVSMNJRHMJYPIX-NSHDSACASA-N 196.338 2.132 0 40 AEAB in-vitro C[C@H](N)[C@H]1C[C@@H]1c1cc(F)ccc1F 37228358 ZNUWJTXZLSUADO-ZQARSLAVSA-N 197.228 2.416 0 40 AEAB CC(C)(C)C(=O)Nc1cccc(F)n1 39409713 BGMYXERKJFNAQO-UHFFFAOYSA-N 196.225 2.205 0 40 AEAB O=c1cc(C(F)F)[nH]c2ccccc12 43464946 ZIYULGFFGZZLHF-UHFFFAOYSA-N 195.168 2.466 0 40 AEAB Fc1ccccc1CNC1CCC1 44480113 UDSFUCPYLJORLJ-UHFFFAOYSA-N 179.238 2.468 0 40 AEAB C[C@H](O)c1ccc(OCCF)cc1 72226505 UVUUFFFINPBWAN-QMMMGPOBSA-N 184.210 2.088 0 40 AEAB CCC(C)(CC)NC(=O)NC1CC1 78813379 UBANGUDNTIJCNP-UHFFFAOYSA-N 184.283 2.027 0 40 AEAB CNCc1ccc(Cl)c(C)c1 82722049 AOPPWBAMLSVYIM-UHFFFAOYSA-N 169.655 2.368 0 40 AEAB Cc1cc(Cl)cc(CO)c1 83119894 AMISYWXDRZVKBF-UHFFFAOYSA-N 156.612 2.141 0 40 AEAB in-vitro CC[C@H](O)c1ccc(COC)cc1 83969688 ZXMOMIVIGWYPRD-NSHDSACASA-N 180.247 2.276 0 40 AEAB C/C=C/CC1=C(C)C[C@@H]2OC(=O)[C@H]12 86864957 ZYOIERVDBAKXBR-FCVPOFOPSA-N 178.231 2.214 0 40 AEAB CCOc1ccsc1C(C)=O 201839793 STNGDRSQNKVQAI-UHFFFAOYSA-N 170.233 2.349 0 40 AEAB CC[C@@H](O)c1cnc2c(c1)CCCC2 242547658 KQJAGCNPYRRHNT-GFCCVEGCSA-N 191.274 2.404 0 40 AEAB CCCOCc1ccnn1C(F)F 408717042 VDMXYMNOOSZIKK-UHFFFAOYSA-N 190.193 2.205 0 40 AEAB Cc1cc(C)c2c(c1)COC(=O)N2 669375096 QQIZFHIMJUBDEP-UHFFFAOYSA-N 177.203 2.366 0 40 AEAB C[C@@H]1CCCC[C@H]1NC(=O)C1CCC1 355213 HQKHWVQFMVJVBS-MWLCHTKSSA-N 195.306 2.481 0 40 AEAB CCCC(=O)N(C(C)C)C(C)C 1597247 LHYWLJYASYXTNV-UHFFFAOYSA-N 171.284 2.432 0 40 AEAB C/C=C/C(=O)OC[C@@H](C)CC 1684866 YHWIMMVDAHWTBE-JQTRYQTASA-N 156.225 2.152 0 40 AEAB Cc1ccc(OC(=O)N(C)C)cc1 1689731 MPHMAHGKEOGQKH-UHFFFAOYSA-N 179.219 2.055 0 40 AEAB Cc1ccc(NCCCCO)c(C)c1 2597419 XQODVGIOOBVIOU-UHFFFAOYSA-N 193.290 2.488 0 40 AEAB in-vitro C[C@H]1CCCN(C(=O)C2CCCC2)C1 6253389 ZFDNTBCBDZFPEK-JTQLQIEISA-N 195.306 2.435 0 40 AEAB CCN(CC)c1nc2ccccc2[nH]1 13110700 BNTONWPLDAJHAE-UHFFFAOYSA-N 189.262 2.409 0 40 AEAB OCc1cc2sccc2s1 34328672 TXYAZXBBBKENKC-UHFFFAOYSA-N 170.258 2.455 0 40 AEAB CC(C)[C@@H](C/C=C/Cl)C(=O)O 35000045 NOPVMHYFCPFLOH-OHCKJTPYSA-N 176.643 2.486 0 40 AEAB CCOCCN[C@@H](C)[C@@H](C)CC 36228320 GCCLZTSNJSKUKK-UWVGGRQHSA-N 173.300 2.047 0 40 AEAB CCc1ccccc1C(=O)COC 43504833 YODPTYUUPLPJDM-UHFFFAOYSA-N 178.231 2.078 0 40 AEAB CCCC[C@@H](CC)[C@H](N)CC(=O)O 44214957 LESNRLIARDEOEF-RKDXNWHRSA-N 187.283 2.005 0 40 AEAB CCc1ccccc1[C@@H]1C[C@H]1C(=O)O 52204922 LZDFLLRAVJJAPA-WDEREUQCSA-N 190.242 2.437 0 40 AEAB CCCCC[C@@H](C)N1CCNC[C@@H]1C 67800320 VXCGWSZMVQMRRH-NEPJUHHUSA-N 198.354 2.249 0 40 AEAB C[C@@H]1CCC[C@H](CCO)C1 70567362 IENBTXGZXJUUMG-RKDXNWHRSA-N 142.242 2.195 0 40 AEAB in-vitro Sc1ncccc1C1=NCCCC1 72217072 FRGNXTSITHYPEE-UHFFFAOYSA-N 192.287 2.343 0 40 AEAB C1CCC2(CC1)CNCCS2 72296310 UXMJMQZMIIBTSI-UHFFFAOYSA-N 171.309 2.026 0 40 AEAB in-vitro COCSc1ccc(O)cc1 83749342 LBGRCJHLYFWZAY-UHFFFAOYSA-N 170.233 2.088 0 40 AEAB CCCC[C@H]1C[C@@H](O)CN1CC1CC1 217882039 HADZCTBNJRBSNS-NWDGAFQWSA-N 197.322 2.022 0 40 AEAB CCC(=O)N1CCCc2ccccc21 173343 UASXSFXMEXUTGN-UHFFFAOYSA-N 189.258 2.376 0 40 AEAB CCCCCC1(C)CC(=O)NC(=O)C1 1671586 UDWLBVPWIDKTKS-UHFFFAOYSA-N 197.278 2.010 0 40 AEAB Cc1csc([C@H]2CCCN2)c1 3732488 XMFQQZAUFQWXEB-MRVPVSSYSA-N 167.277 2.481 0 40 AEAB c1csc(CNC[C@H]2CCCO2)c1 4206582 XLBLINMXRABVKF-SECBINFHSA-N 197.303 2.017 0 40 AEAB in-vitro Nc1cccc([C@H](O)c2ccccc2)c1 5593619 LOQBFPUAVXSYAC-CYBMUJFWSA-N 199.253 2.351 0 40 AEAB CCOC(=O)c1scnc1C(C)C 5796883 QUMFJYBJMPXPBS-UHFFFAOYSA-N 199.275 2.443 0 40 AEAB OCC[C@@H]1CCCc2ccccc21 6117224 AIHUOSMQBXJRER-NSHDSACASA-N 176.259 2.489 0 40 AEAB Cc1cc(C)nc(NC2CCCC2)n1 8021277 VGGLCGPVCFMRCB-UHFFFAOYSA-N 191.278 2.448 0 40 AEAB Cc1oc(-c2ccccc2)nc1CO 12370180 AAQIALLSQXGHHT-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB CC[C@H](C)n1ccc(C)n1 12396630 NTAJPPAJQLYKBR-QMMMGPOBSA-N 138.214 2.163 0 40 AEAB COc1cc(C)c2[nH]ccc2c1 14985848 YGPVRHHGKCQSIL-UHFFFAOYSA-N 161.204 2.485 0 40 AEAB in-vitro C[C@@H](CN)c1cccc(Cl)c1 19675358 CUOBYVASRNWRRD-ZETCQYMHSA-N 169.655 2.402 0 40 AEAB C/C=C/[C@H](C)NC(=O)OC(C)(C)C 36459184 VYBCRIWHFRNYAQ-CZEYKFRCSA-N 185.267 2.476 0 40 AEAB CCOc1ccc(/C=C/CO)cc1 70453315 GFSWFUCBLILOSX-ONEGZZNKSA-N 178.231 2.091 0 40 AEAB CCOc1ccc(/C=C/CNC)cc1 70453316 JDVUCGFBFGKINH-SNAWJCMRSA-N 191.274 2.318 0 40 AEAB Cc1ccccc1-c1cc(O)on1 71976542 WTQZMMZCLDATKJ-UHFFFAOYSA-N 175.187 2.356 0 40 AEAB CCC(CC)n1cc(N)c(C)n1 72209884 SDNLMOWEEWEKQL-UHFFFAOYSA-N 167.256 2.135 0 40 AEAB F[C@H]1CCCC[C@@H]1NC1CC1 72210146 YETLYOJUAKFJSN-IUCAKERBSA-N 157.232 2.019 0 40 AEAB Cc1nc(Cl)ccc1[C@@H](C)O 72225906 OOQNBPDEYHWPDL-ZCFIWIBFSA-N 171.627 2.097 0 40 AEAB O=Cc1cccc2scnc12 74340965 VCNWADMZUYTNIH-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB Cc1cc(F)cc([C@H](C)O)c1 78676617 MILNJMXAYRRFJW-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB CNCc1ccc(C(F)(F)F)s1 83279917 XPEWCXXUJKIFLW-UHFFFAOYSA-N 195.209 2.486 0 40 AEAB N[C@@H](CCC1CC1)c1cccnc1 83937174 UXBAKLNWIOGFPT-NSHDSACASA-N 176.263 2.272 0 40 AEAB CNCC1(CC(C)C)CC1 83962168 FDPYEHHNZRAUBN-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB Cc1ccc2ccc(F)c(O)c2n1 85399530 DMEJUWFIFSHHNF-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB CC(C)(C)c1nc(N)ncc1Cl 97758383 CVUCNDLJKWIDKW-UHFFFAOYSA-N 185.658 2.010 0 40 AEAB Oc1ccc(Br)s1 100006646 JAKVDAWKIXMPHZ-UHFFFAOYSA-N 179.038 2.216 0 40 AEAB COc1cc(F)cc(C(=O)C2CC2)c1 306933824 GHVMOJWFZFYNNR-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB COc1ccc2sc(C)[n+](C)c2c1 44008 ITELWFSIVVCAAI-UHFFFAOYSA-N 194.279 2.043 0 40 AEAB CC(=O)Oc1cccc2cccnc12 1603206 MZPCTRNDYNHZQE-UHFFFAOYSA-N 187.198 2.160 0 40 AEAB C=C(SC)SC 2556909 GGCGAESAURTGKY-UHFFFAOYSA-N 120.242 2.184 0 40 AEAB in-vitro C[C@H]1CC[C@@H](CCO)C1(C)C 6037702 RKGJMEVXZSTOHA-IUCAKERBSA-N 156.269 2.441 0 40 AEAB CCc1cccc2c(C)cc(=O)[nH]c12 9136954 OSFLQKXFZWJLPD-UHFFFAOYSA-N 187.242 2.399 0 40 AEAB S=c1[nH]nc(/C=C/c2ccco2)[nH]1 12505288 PXNVBQRVGJNMSA-ONEGZZNKSA-N 193.231 2.231 0 40 AEAB COc1ccc(Cl)c2cn[nH]c12 14986096 VKHMRJUJCBJRFT-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB in-vitro CCCc1ccc(CCO)cc1 15441139 COXVVRAGVZOPFK-UHFFFAOYSA-N 164.248 2.174 0 40 AEAB CN(C)C(=O)Sc1ccc(N)cc1 34132864 WVFFIVGARCCTDI-UHFFFAOYSA-N 196.275 2.043 0 40 AEAB in-vitro CC[C@@](C)(N)CC(C)C 37380359 AXJOZFAYYBUILC-MRVPVSSYSA-N 129.247 2.160 0 40 AEAB COc1ccccc1C(=O)CSC 38064084 RGZBDURRRSZEES-UHFFFAOYSA-N 196.271 2.241 0 40 AEAB N[C@@H](c1ccccc1)C1CCOCC1 61671340 NZONHTNKOWGTPR-LBPRGKRZSA-N 191.274 2.113 0 40 AEAB C[C@@H]1CCN[C@@H](c2ccco2)C1 69940536 CIBCBUOWFZOYNS-RKDXNWHRSA-N 165.236 2.340 0 40 AEAB in-vitro CC1[C@@H]2CC=CC[C@H]12 71785713 YMFIIDZVPVKQEH-IEESLHIDSA-N 108.184 2.219 0 40 AEAB Cc1cn(C(C)C)cc1C(=O)O 72207385 RKETYQLYWCLNMU-UHFFFAOYSA-N 167.208 2.076 0 40 AEAB C[C@@](F)(Cl)C(F)(F)F 72265592 SMCNZLDHTZESTK-REOHCLBHSA-N 150.502 2.473 0 40 AEAB c1cc(CCC2CCNCC2)ccn1 76634698 BZLMRWRITNQGQQ-UHFFFAOYSA-N 190.290 2.014 0 40 AEAB CCCn1c(C)nc2ccc(N)cc21 223767580 NXJGRQFGJJGWOO-UHFFFAOYSA-N 189.262 2.337 0 40 AEAB CCc1ccc(C=O)n1C1CC1 225301756 ITMONPBUTULEPD-UHFFFAOYSA-N 163.220 2.198 0 40 AEAB F[C@@H]1CC[C@H](NCc2ccccn2)C1 307363893 HUVHWVYCPLOTGU-ZJUUUORDSA-N 194.253 2.062 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)C[C@@H]2CO 3846348 WREABXXKKKIEKF-KKZNHRDASA-N 168.280 2.441 0 40 AEAB CCCc1nc2cc(N)ccc2o1 3883710 WYENCKOREHAFMD-UHFFFAOYSA-N 176.219 2.363 0 40 AEAB COC[C@@H](C)N[C@@H](C)c1ccccc1 19904512 HHFZWXFMMPLCHM-MNOVXSKESA-N 193.290 2.372 0 40 AEAB CCN1CCO[C@@]1(C)CCC(C)C 25720447 LIKGLDATLCWEDN-NSHDSACASA-N 185.311 2.491 0 40 AEAB in-vitro CN(C)c1ccc(C(=O)C2CC2)cc1 33487609 HPMJLXXCMZPRHX-UHFFFAOYSA-N 189.258 2.345 0 40 AEAB Clc1nccc(OC2CCC2)n1 51849117 LMKNSLRUIGDVFL-UHFFFAOYSA-N 184.626 2.061 0 40 AEAB CC1(c2ccc(F)cc2)OCCO1 58519977 XDIFSRFYDLFOOS-UHFFFAOYSA-N 182.194 2.045 0 40 AEAB O=Cc1cnc(Cc2ccccc2)o1 58520567 WNMMYCCUAYXFRF-UHFFFAOYSA-N 187.198 2.078 0 40 AEAB CC(C)[C@@H](C)NC(=O)C(C)(C)C 70225410 LXZGWUJMSYAEQM-MRVPVSSYSA-N 171.284 2.193 0 40 AEAB CC1(C)CCC(CN)CC1 70654526 CXYBBWRPHLZXBT-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB in-vitro CC(=O)c1csc(C(C)C)n1 70848347 FLSBSCXHPKJRAN-UHFFFAOYSA-N 169.249 2.469 0 40 AEAB in-vitro Cc1ccc(C2(CN)CC2)c(C)c1 71496945 AGVVOOVYNQERPI-UHFFFAOYSA-N 175.275 2.294 0 40 AEAB C=Cc1cnc(N(C)CC)cc1C 72223246 ZFHKMXRSOUFCRD-UHFFFAOYSA-N 176.263 2.489 0 40 AEAB CCc1nc(Cl)c(F)c(Cl)n1 78210801 PCWBZTOPEQGYAZ-UHFFFAOYSA-N 195.024 2.485 0 40 AEAB in-vitro CC(C)(C)O[S@@](=O)C(C)(C)C 95918021 LZLVXMOSYMJIGJ-NSHDSACASA-N 178.297 2.264 0 40 AEAB NCC1C[C@@H]2CCC[C@@H](C1)C2 103707596 CXNHZWNOGSBYEC-RKDXNWHRSA-N 153.269 2.162 0 40 AEAB C1=C[C@H]2C3C4[C@H](CC[C@@H]42)[C@@H]13 104927581 AYKVMHOCHHTHQN-OUUZFZCISA-N 132.206 2.074 0 40 AEAB CCn1c(C)ccc1CNC(C)C 226019051 AGPSLMADONZIOB-UHFFFAOYSA-N 180.295 2.314 0 40 AEAB O=C(CF)Cc1ccccc1Cl 242437548 CFPRSXQSYRHDCZ-UHFFFAOYSA-N 186.613 2.421 0 40 AEAB CC(C)C1(C(C)C)OC[C@@H](C)O1 1682275 QOIMSVTVRDBPIM-SECBINFHSA-N 172.268 2.430 0 40 AEAB O=C1OCC/C1=C\c1cccs1 1715287 OPWRFALORYGSJB-VOTSOKGWSA-N 180.228 2.078 0 40 AEAB CCOC(=O)Nc1ccsc1C=O 2532754 DSDGGNDNZQFCHL-UHFFFAOYSA-N 199.231 2.129 0 40 AEAB C[C@H]1Cc2cccc3ccc(=O)n(c23)C1 4990688 RABUYERHZDHHIT-VIFPVBQESA-N 199.253 2.194 0 40 AEAB CCN(CC)C1(C(=O)O)CCCCC1 12411587 XZSNLIWIHXBIHR-UHFFFAOYSA-N 199.294 2.116 0 40 AEAB Cc1ccc(NC2CC2)c(N)c1 37401212 QGDWUJVUOISPQE-UHFFFAOYSA-N 162.236 2.152 0 40 AEAB COc1ccc2c(c1)CC[C@@H](C)C2=O 38266478 ZTZCDPZRYPANDJ-MRVPVSSYSA-N 190.242 2.460 0 40 AEAB CC(C)(C)C(N)C(C)(C)C 39411552 UNDBGOPBBPZAKN-UHFFFAOYSA-N 143.274 2.406 0 40 AEAB CC(C)O[C@H](CN)c1cccc(F)c1 42973810 UGGRWQFPUDYILB-LLVKDONJSA-N 197.253 2.251 0 40 AEAB CCc1ccccc1[C@H]1C[C@H]1N 52204931 JKDFNNVANGLDOB-GHMZBOCLSA-N 161.248 2.064 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2CN)cc1C 54586912 IISDSVXMEHMWAL-NEPJUHHUSA-N 175.275 2.366 0 40 AEAB COC(OC)(OC)C1CCCCC1 59368639 KYIMTVQCHGXUAM-UHFFFAOYSA-N 188.267 2.160 0 40 AEAB C[C@H](O)[C@@H]1C[C@@H]1c1c(F)cccc1F 70452982 VYKUNZVDNCLMCD-FXQIFTODSA-N 198.212 2.449 0 40 AEAB CCCOCc1ccc(C=O)cc1 95738635 DXXXEQFCKKKIIY-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB Fc1ccc(N2CCCCC2)cn1 616567833 FSMPOERQBFRDFM-UHFFFAOYSA-N 180.226 2.211 0 40 AEAB C1CCC(NC2=NCCCS2)CC1 3246137 QOUZDUIPGBMLCY-UHFFFAOYSA-N 198.335 2.402 0 40 AEAB in-vitro NCc1cc(F)c(F)cc1Cl 12359208 HCVWEOQXADFPSJ-UHFFFAOYSA-N 177.581 2.077 0 40 AEAB CC(C)(C)Oc1cccc(CN)c1 33421614 PMLDLEBDIHRGLC-UHFFFAOYSA-N 179.263 2.323 0 40 AEAB in-vitro Nc1c(C=O)ccc2ccccc12 34596574 NZGWBDGBNINXJY-UHFFFAOYSA-N 171.199 2.235 0 40 AEAB COC(=O)/C=C\c1ccc(C)cc1 39284955 WLJBRXRCJNSDHT-FPLPWBNLSA-N 176.215 2.181 0 40 AEAB COc1cc2cc[nH]c2c(Cl)n1 43220713 BFDLYXBWYQGPMS-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB in-vitro C[C@]1(c2ccccc2)C[C@@H]1C(=O)O 49805311 YQGDRMBKFXAICH-MWLCHTKSSA-N 176.215 2.049 0 40 AEAB N[C@@H]1CCCC[C@H]1c1ccccn1 57347167 DDHVFFHSKTWVSZ-NXEZZACHSA-N 176.263 2.067 0 40 AEAB CC(C)[C@@H]1CCCNCC1 68591898 PERQRFSWSFUTEO-SECBINFHSA-N 141.258 2.032 0 40 AEAB in-vitro Cc1ccc(C)c(S)c1N 73638500 GDRIVJCUZHYARR-UHFFFAOYSA-N 153.250 2.174 0 40 AEAB O=C(O)c1ccnc(C2CCC2)c1 82398436 MGUHLINCWYWUSN-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB Cc1ccc(OCCF)c(C(=O)O)c1 83823391 HPJMZARXICLMRD-UHFFFAOYSA-N 198.193 2.042 0 40 AEAB CC(C)(C)O[C@H]1CC(=O)C1(C)C 85505423 WGQVVEVCAZALFW-QMMMGPOBSA-N 170.252 2.169 0 40 AEAB CC(C)NCc1c[nH]c2ncccc12 85607114 CMUSFDKSQIXVNB-UHFFFAOYSA-N 189.262 2.061 0 40 AEAB CC(C)n1ccc(C2CC2)n1 95836841 IWRQHZSCGSZPHE-UHFFFAOYSA-N 150.225 2.341 0 40 AEAB O=CO[C@@H]1C[C@@H]2C[C@@H]1c1ccccc12 100498040 KWJZCLWJQZDRDL-XXILOJSOSA-N 188.226 2.203 0 40 AEAB Cn1cnc2c3cccnc3ccc21 1018019 TUOBKUJFYNEIDN-UHFFFAOYSA-N 183.214 2.122 0 40 AEAB in-vitro CC[C@@H](CO)CCC(C)C 1696964 KVJOUCNJVQBRAO-SECBINFHSA-N 144.258 2.441 0 40 AEAB C/C=C\c1cc(C=O)cc(OC)c1O 12494947 SCMSPRSQZVKKAD-ARJAWSKDSA-N 192.214 2.246 0 40 AEAB CC(C)COc1ccc(CCN)cc1 22166655 ZHKGWDGMUKUETJ-UHFFFAOYSA-N 193.290 2.223 0 40 AEAB in-vitro Nc1ccc(-c2cncs2)cc1 32006886 REVJABCPKIEHFF-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB O=Cc1csc2ccncc12 34726102 FNMAINNYORYGGS-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB CC(=O)Nc1cc(C)c(C)c(F)c1 39125883 MGLQOISALXIQCC-UHFFFAOYSA-N 181.210 2.401 0 40 AEAB CCC[C@@H](C(=O)NC)c1ccccc1 48353889 URRYJJRIINDPLY-LLVKDONJSA-N 191.274 2.316 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@@H]1C(=O)O 52126781 XLHAOOLEPNMERJ-PWSUYJOCSA-N 190.242 2.357 0 40 AEAB CNc1cccc(-c2cc[nH]n2)c1 62796864 DZJLCXPMTFTNOT-UHFFFAOYSA-N 173.219 2.118 0 40 AEAB O=C(O)C1CCC(C(F)F)CC1 95348242 YYQCHCJHDZCDSW-UHFFFAOYSA-N 178.178 2.143 0 40 AEAB C1=C[C@@H]2C=C[C@@H](C=C1)C2 100990993 IHYGTTYKWKUIBR-RKDXNWHRSA-N 118.179 2.305 0 40 AEAB C[C@H]1[C@@H]2C[C@H](C[C@@]2(C)O)C1(C)C 102969744 WBRVSUFURREMCX-QCBRBAQYSA-N 168.280 2.440 0 40 AEAB C[C@H](N)Cc1c[nH]c2ccc(F)cc12 57322 CTGFDWBZMCPVED-ZETCQYMHSA-N 192.237 2.197 0 40 AEAB Cc1cccc2c(Cl)cc(=O)[nH]c12 8829016 LIKQTOQMZQQNTH-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB Cc1ccc2cc(C=O)cnc2c1 22124178 AHHMSCOUJVNQBP-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB O=C(O)[C@H]1C[C@@H]1C1CCCCC1 34088552 OMTOEUCUCXPIED-BDAKNGLRSA-N 168.236 2.287 0 40 AEAB in-vitro CC(C)c1coc(C=O)c1 39192813 RNFIHRJWAKWIEM-UHFFFAOYSA-N 138.166 2.216 0 40 AEAB Cc1cc(C)c2c(c1)CC[C@@H]2N 43393141 UXBDKBXKHILSEV-JTQLQIEISA-N 161.248 2.249 0 40 AEAB C=Cc1ccc(SC)nc1 72225095 SIZNUZOZJSTXII-UHFFFAOYSA-N 151.234 2.447 0 40 AEAB Cc1ccc(F)c(C(=N)N)c1Cl 75847646 ATCPDIVFSKZVDH-UHFFFAOYSA-N 186.617 2.072 0 40 AEAB Cc1c[nH]c(CCC(F)(F)F)n1 98086112 IHUYFTNKOHDODG-UHFFFAOYSA-N 178.157 2.213 0 40 AEAB N[C@H]1CC[C@H](C(F)(F)F)CC1 100638582 YCBWLMWEQURJHX-OLQVQODUSA-N 167.174 2.066 0 40 AEAB C[Si]1(C)CCC[C@@H](CN)CC1 584905834 JPXSYNKWAYGQKN-SECBINFHSA-N 171.360 2.454 0 40 AEAB c1csc(OC[C@@H]2CCCCO2)n1 585651875 QZTHRAJBVIIWSR-QMMMGPOBSA-N 199.275 2.091 0 40 AEAB Fc1cccnc1O[C@H]1CCSC1 585654159 DSMLSPUZBAFUFT-ZETCQYMHSA-N 199.250 2.105 0 40 AEAB CC(C)OC(=O)Nc1ccc(O)cc1 1666724 POXFQOVRALEBPV-UHFFFAOYSA-N 195.218 2.349 0 40 AEAB COC(=O)[P@@](C)(=O)OC(C)C 3175840 CTDDRUNLWFUXOM-NSHDSACASA-N 180.140 2.086 0 40 AEAB COc1ccc([C@@H]2C[C@H](C)CN2)cc1 3704277 FOJLQBWDUYARSL-CABZTGNLSA-N 191.274 2.366 0 40 AEAB in-vitro CCC(=O)Nc1ccc(Cl)cc1N 5645348 IHMVTYQEFRXDPL-UHFFFAOYSA-N 198.653 2.271 0 40 AEAB CCC[C@H](O)CC(C)C 5648700 QXPLZEKPCGUWEM-QMMMGPOBSA-N 130.231 2.194 0 40 AEAB NCc1nc2c(ccc3ccccc32)[nH]1 5909108 OLXCQAPSFQXYCE-UHFFFAOYSA-N 197.241 2.175 0 40 AEAB C[C@@H](CC(=O)O)c1cccs1 11628738 VWMZCEMRLKMQKY-LURJTMIESA-N 170.233 2.326 0 40 AEAB c1ccc(-c2ccco2)nc1 32188782 RIAJQFIZKHZWMP-UHFFFAOYSA-N 145.161 2.342 0 40 AEAB CC(C)(C)c1ncc(C=O)s1 38342396 SDKHQAAEFSCGGB-UHFFFAOYSA-N 169.249 2.253 0 40 AEAB in-vitro c1ccc(CCC2CCNCC2)nc1 43214541 DWUJDNHHQKEOPR-UHFFFAOYSA-N 190.290 2.014 0 40 AEAB CC1CCC2(CC1)C[C@H]2C(=O)O 52126786 AJYHZMSUUDFQDL-ZCUBBSJVSA-N 168.236 2.287 0 40 AEAB CCO[C@H]1C[C@H](N)C12CCCCC2 71373241 OGVVHXLZVGXJML-UWVGGRQHSA-N 183.295 2.073 0 40 AEAB in-vitro CC[C@@H](C)[C@H]1CCCNC1 72208067 GZLCJTRHCRKLOQ-BDAKNGLRSA-N 141.258 2.032 0 40 AEAB CCCNc1cc(C)ccc1N 83823729 IZVTXYZJJRKRLG-UHFFFAOYSA-N 164.252 2.399 0 40 AEAB CN[C@H](C)c1ccc(Cl)cn1 87286128 VUBSUCPNROIAGJ-ZCFIWIBFSA-N 170.643 2.015 0 40 AEAB CCCC[C@@H](NN)c1ccccc1 104564517 ZNMIMCQIGXKVSU-LLVKDONJSA-N 178.279 2.381 0 40 AEAB CCC(=O)c1cccc(C(=O)CC)n1 116622819 QRNBZSPPOLUSJO-UHFFFAOYSA-N 191.230 2.267 0 40 AEAB CCCN1CCc2cc(N)ccc2C1 218746973 RDARKZGCSDFIBD-UHFFFAOYSA-N 190.290 2.037 0 40 AEAB CC(C)[C@@H]1Nc2ccccc2C[C@H]1O 257198109 TUSUGHVPMSUOEM-NEPJUHHUSA-N 191.274 2.040 0 40 AEAB FC1(F)C2(CC2)C12C[C@@H]1CC[C@H](C2)N1 409436679 UDTPJAJNMHBMPQ-JWHQNHQBSA-N 199.244 2.316 0 40 AEAB CC1(C)Cc2[nH]ccc2C(C)(C)N1 249730 SOBSALSPBMMOFP-UHFFFAOYSA-N 178.279 2.174 0 40 AEAB CC1(C)C(=O)C(C)(C)C1n1cccn1 478292 ROEMBGFHTNEANY-UHFFFAOYSA-N 192.262 2.059 0 40 AEAB CCCN[C@@H](C)C(=O)c1ccccc1 1610670 GXPFWFAQFTVCDU-JTQLQIEISA-N 191.274 2.257 0 40 AEAB in-vitro CC(C)[C@H]1CCCC[C@@H]1O 1640837 IXVGVVQGNQZQGD-BDAKNGLRSA-N 142.242 2.194 0 40 AEAB in-vitro CC[C@@H](C)[C@@H](C)C(C)=O 1680226 YGXOERUAAWTDEV-RNFRBKRXSA-N 128.215 2.258 0 40 AEAB CCCCC(=O)c1cc(O)ccc1O 1703959 WBBGCUWWOMNXLH-UHFFFAOYSA-N 194.230 2.471 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 4294543 GAGYDDATWSBNEG-ZJUUUORDSA-N 176.215 2.183 0 40 AEAB in-vitro O=Cc1[nH]nc2cccc(Cl)c12 14983410 INZGVVZFYFGKJE-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB Nc1cccc(F)c1C1CC1 18344693 GLJFFTUXHRPKFM-UHFFFAOYSA-N 151.184 2.285 0 40 AEAB COc1cccc2c1CCCCN2 19795739 DOBAVTLLNQMEJT-UHFFFAOYSA-N 177.247 2.443 0 40 AEAB in-vitro CC(C)(C)[C@@H](N)COc1ccccc1 23071590 FUEWLWKUPXGQKE-NSHDSACASA-N 193.290 2.439 0 40 AEAB N[C@@H](c1ccccc1)c1ccoc1 35379501 LCVVSTSZQSMUOK-NSHDSACASA-N 173.215 2.328 0 40 AEAB in-vitro CC[C@@H](CN)c1cccc(F)c1 41168137 QFDWTWTWCORADZ-QMMMGPOBSA-N 167.227 2.278 0 40 AEAB O=C(O)C[C@@H]1C[C@@H]1c1ccccc1 41199483 XOZFZEMSIZMNAD-VHSXEESVSA-N 176.215 2.265 0 40 AEAB N[C@H](Cc1cccs1)C(F)(F)F 66354603 HIWYMPVJZHMGOU-ZCFIWIBFSA-N 195.209 2.180 0 40 AEAB CC1(C)CCC[C@@](C)(O)C1 70684245 VXLSPNSOTHEATG-SECBINFHSA-N 142.242 2.338 0 40 AEAB in-vitro Cc1ccc2c(c1)NCC21CC1 95829158 CJPRZRPSLJGHGO-UHFFFAOYSA-N 159.232 2.452 0 40 AEAB CCCCCc1nc(CCN)cs1 96526302 HCJYSOHHLVOGMZ-UHFFFAOYSA-N 198.335 2.377 0 40 AEAB CC1(C)CCOc2cc(N)ccc21 113733783 YAJOUEKBDUCXDI-UHFFFAOYSA-N 177.247 2.329 0 40 AEAB O=c1c(Cl)ccc2[nH]cccc1-2 196649660 YMUUIVSPIMWCFD-UHFFFAOYSA-N 179.606 2.133 0 40 AEAB c1ccn(-c2cnn(CC3CC3)c2)c1 336464457 UEARILOTIJISJC-UHFFFAOYSA-N 187.246 2.084 0 40 AEAB Cc1cc(OC2CCC2)nc(C)n1 585650989 LBCRAVQDWZQHHB-UHFFFAOYSA-N 178.235 2.025 0 40 AEAB CC1(C)C[C@H](O)N=C1c1ccccc1 116029 ODBSLZVFGWJRFE-JTQLQIEISA-N 189.258 2.224 0 40 AEAB CCOC(=O)N1CCCC[C@@H]1CC 1569378 UTQIRVRQVWXHED-VIFPVBQESA-N 185.267 2.407 0 40 AEAB S=C(Nc1ccccc1)NC1CC1 1715595 HMRHSMXFUQAWTJ-UHFFFAOYSA-N 192.287 2.135 0 40 AEAB NCCCc1c[nH]c2ccc(F)cc12 2534047 JBFFCANWDYAYFN-UHFFFAOYSA-N 192.237 2.198 0 40 AEAB in-vitro CC(C)[C@H](CCN)c1ccco1 5111955 GAISSHFBVMJEFZ-VIFPVBQESA-N 167.252 2.368 0 40 AEAB CSCOc1ccccc1 39208642 FHZZRIIWMOYGOA-UHFFFAOYSA-N 154.234 2.386 0 40 AEAB C[C@@H](OC1CCCCCC1)C(=O)O 42267869 PKPHSTWFLKFNJV-MRVPVSSYSA-N 186.251 2.199 0 40 AEAB in-vitro CC(C)O[C@@H](CN)c1ccccc1 42899860 LWUHIUROKGIFQY-NSHDSACASA-N 179.263 2.111 0 40 AEAB CC(C)(C)O[C@H]1CCC[C@@H](N)C1 66348055 QACQAAPXDRKMNZ-BDAKNGLRSA-N 171.284 2.071 0 40 AEAB Fc1cccc(C[C@@H]2CCCN2)c1F 69841681 JKXMEQNXDHFOQP-VIFPVBQESA-N 197.228 2.259 0 40 AEAB CC(C)(C)c1ccc(C(=O)O)[nH]1 77262274 QQHDAVVIMVCGSZ-UHFFFAOYSA-N 167.208 2.010 0 40 AEAB COc1cc(F)c(C(C)=O)cc1F 83255833 QGEZGJBDWKAVRX-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB C[C@@H](N)c1cccc(F)c1Cl 83591434 QRNVGMYCAUROPJ-RXMQYKEDSA-N 173.618 2.499 0 40 AEAB CC(C)n1ccc(C(F)F)n1 85020280 PENOORGDFOUSNI-UHFFFAOYSA-N 160.167 2.402 0 40 AEAB CC1(C)[C@@H]2CC[C@@H]1CCC(=O)O2 104086660 YHPHLLXOGWABGU-SFYZADRCSA-N 168.236 2.128 0 40 AEAB O=Cc1ccc(OC2CCC2)cc1O 224679782 FIEHDBVGYDAPKJ-UHFFFAOYSA-N 192.214 2.136 0 40 AEAB Cc1ccc(CNC2CCCC2)n1C 226018974 ZHHVSNJTLPBJLS-UHFFFAOYSA-N 192.306 2.366 0 40 AEAB C[C@@]12CC[C@@H](CC1=O)[C@]2(C)CF 242614929 PMNGZKXETNYOKB-SFGNSQDASA-N 170.227 2.351 0 40 AEAB CC(C)(C)OC(=O)OCC(F)F 1083809140 LNXUSVGKJTTZNH-UHFFFAOYSA-N 182.166 2.203 0 40 AEAB CCc1cc(Cl)nc(Cl)n1 1689136 ZEGCKSCTOWFFRE-UHFFFAOYSA-N 177.034 2.346 0 40 AEAB in-vitro CCCCC[C@H](C)NC 2041846 BGWFQRDYRSCOCO-QMMMGPOBSA-N 129.247 2.175 0 40 AEAB COc1cccc([C@@H]2CCN(C)C2)c1 5159170 WSEGNVCTMLQVSM-LLVKDONJSA-N 191.274 2.114 0 40 AEAB CC(C)C(=O)N1CCCCCC1 5171437 SCSOBFMRIRIHMN-UHFFFAOYSA-N 169.268 2.045 0 40 AEAB c1ccc(CNc2cccnc2)nc1 19884546 OELQXGHMMBRMDL-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB in-vitro CC[C@H](O)Cc1ccccc1F 32006504 TWLXYWUREJJDKD-VIFPVBQESA-N 168.211 2.139 0 40 AEAB CCCc1ccccc1C(=O)O 34252971 GADSJKKDLMALGL-UHFFFAOYSA-N 164.204 2.337 0 40 AEAB Cc1cc(Cl)nc(C2CC2)n1 37409129 RLILYTYYFLBNJR-UHFFFAOYSA-N 168.627 2.316 0 40 AEAB in-vitro CCOC(=N)Cc1ccc(OC)cc1 39189282 PJAAJTYVISNUAM-UHFFFAOYSA-N 193.246 2.251 0 40 AEAB CCOc1ccccc1[C@H]1C[C@@H]1CN 41205272 RQEZVKHCDXBQPK-KOLCDFICSA-N 191.274 2.148 0 40 AEAB CCCC[C@@H](CC)[C@@H](N)CC(=O)O 44214962 LESNRLIARDEOEF-BDAKNGLRSA-N 187.283 2.005 0 40 AEAB N=C(N)[C@H]1CCCc2ccccc21 63156941 YLUBXIQMMDJLLC-JTQLQIEISA-N 174.247 2.042 0 40 AEAB in-vitro OC[C@@H]1C[C@@H]1c1c(F)cccc1F 64874399 GJYQJRNWBGZKMK-BQBZGAKWSA-N 184.185 2.061 0 40 AEAB O=C1OC2(CCCCC2)OC=C1F 77292684 NIHUXGYTSJGBSG-UHFFFAOYSA-N 186.182 2.031 0 40 AEAB in-vitro CCC[C@H](CCCNCC)OC 85396564 CSKCKCMPFLCDTD-SNVBAGLBSA-N 173.300 2.191 0 40 AEAB CC(C)c1coc([C@@H]2CCCN2)n1 98213691 BHVXSERHHPYGHD-QMMMGPOBSA-N 180.251 2.223 0 40 AEAB CC[C@H]1N[C@H](C)Cc2[nH]ccc21 223708818 WLPLOGZYKCBALW-VXNVDRBHSA-N 164.252 2.000 0 40 AEAB CCC[C@@H]1N[C@@H](C)Cc2[nH]ccc21 223708900 CQTIAZSJZGLNHF-WPRPVWTQSA-N 178.279 2.390 0 40 AEAB C1CC[C@@H](O[C@@H]2CCCCO2)OC1 396406 HUHXLHLWASNVDB-NXEZZACHSA-N 186.251 2.056 0 40 AEAB CCCCNC[C@H](O)c1ccccc1 1668325 PWMGSTNAUDACQV-LBPRGKRZSA-N 193.290 2.110 0 40 AEAB COc1c(F)cc(F)cc1F 2382169 ZLRIBYUOFAKHEF-UHFFFAOYSA-N 162.110 2.113 0 40 AEAB in-vitro CNCc1ccc([C@@H]2C[C@@H]2C)o1 4219172 MYVUMGMKLHZXHI-IONNQARKSA-N 165.236 2.122 0 40 AEAB in-vitro CCCCNC(=O)c1ccc(C)o1 5465837 LPCGJYPDXHIGOL-UHFFFAOYSA-N 181.235 2.118 0 40 AEAB CN1CCC[C@@H]2CCCC[C@H]21 5966484 AAARTTJTRNAYHQ-VHSXEESVSA-N 153.269 2.271 0 40 AEAB CC[C@H](Nc1ccccc1C)C(=O)O 8702728 BQHYNPDTYWNNOO-VIFPVBQESA-N 193.246 2.270 0 40 AEAB C/C=C\c1ccc(O)c(OC)c1 12405001 BJIOGJUNALELMI-ARJAWSKDSA-N 164.204 2.434 0 40 AEAB biogenic,in-vitro CC1=NN(c2cccc(C)c2)C(=O)C1 18217719 GWHZXIMAQAFUCP-UHFFFAOYSA-N 188.230 2.108 0 40 AEAB C[C@@H]1CCC[C@@H](C)N1CCCCO 19737129 PXKHKDPKKROFIS-GHMZBOCLSA-N 185.311 2.022 0 40 AEAB CC(C)Nc1cccc(C(=O)O)c1 20284719 WIOMEZXHQDYHJJ-UHFFFAOYSA-N 179.219 2.205 0 40 AEAB in-vitro CNc1nc(Cl)cc2onc(C)c12 31772146 PJGVAZJFGUXFSS-UHFFFAOYSA-N 197.625 2.226 0 40 AEAB CCCCOC(=O)OCC(F)F 34851367 FEOADFJKERLEGD-UHFFFAOYSA-N 182.166 2.205 0 40 AEAB FC(F)CNCCc1ccccc1 37755770 WRHXGNYJCFYWFN-UHFFFAOYSA-N 185.217 2.084 0 40 AEAB C/C=C/C=C/C(=O)Nc1ccccn1 40047648 XTFUBRPFHNKOFB-CRBCFSCISA-N 188.230 2.152 0 40 AEAB O=C(O)c1cnc(-c2cccs2)o1 72266440 CCYJSBIENSYLFK-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro OCc1cccn1Cc1ccccc1 85588393 JPYHYGZOZZUNGA-UHFFFAOYSA-N 187.242 2.029 0 40 AEAB NCC[C@@H]1C[C@H]1c1ccccc1 95093969 YTMZXULWGKVGFM-MNOVXSKESA-N 161.248 2.139 0 40 AEAB CC(C)OCc1cccc(C=O)c1 95738924 ARTRGEPZDFYZBS-UHFFFAOYSA-N 178.231 2.424 0 40 AEAB CCC[C@H]1C[C@@H](OCC(C)C)CN1 217857739 UQTHKWQLOJEZHN-WDEREUQCSA-N 185.311 2.190 0 40 AEAB CC(C)C[C@@H]1C[C@H](O)CN1CC(C)C 225627513 NMCDIESYHZPPCS-NEPJUHHUSA-N 199.338 2.124 0 40 AEAB O=Cc1ccc2ccc(F)cc2n1 1526712 DAZQQQRWCZMBQD-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB C[C@@H](N)c1ccc(-n2cccc2)cc1 2731945 LMLXFODTRVVPKY-SNVBAGLBSA-N 186.258 2.497 0 40 AEAB in-vitro CC(C)(C)C[C@@H]1CCCN1 3732274 BNQWNEMIHJZPIZ-QMMMGPOBSA-N 141.258 2.175 0 40 AEAB in-vitro CNC1CCCCCCC1 4792797 KSWJKWKZMNCDJF-UHFFFAOYSA-N 141.258 2.319 0 40 AEAB in-vitro CC(=O)O[C@@H]1CCC[C@H]2CC[C@@H]21 5409744 TYYHLWAJCCMWCH-LPEHRKFASA-N 168.236 2.128 0 40 AEAB C/C(N)=C\C(=S)Nc1ccccc1 5656323 IHBKCGKWJRNERI-BQYQJAHWSA-N 192.287 2.288 0 40 AEAB C[C@H]1C[C@@H](C)OC(c2ccco2)O1 12402991 ARWKUHMKSAPOHT-JWHQNHQBSA-N 182.219 2.492 0 40 AEAB C[C@@H]1Cc2ccccc2N1N=O 13462972 KBCZSFIDYXEMTH-SSDOTTSWSA-N 162.192 2.119 0 40 AEAB in-vitro C/C=C\C=C\COC(=O)C1CC1 17022339 UBNKZSFNPZMURJ-AWYLAFAOSA-N 166.220 2.072 0 40 AEAB CCOC(=O)c1ccc(OC)cc1F 21304801 KXUTVJPWRDIHDB-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB in-vitro CCn1ncc(C(=O)C(C)C)c1C 35655633 GFMMUYCDOVATKW-UHFFFAOYSA-N 180.251 2.050 0 40 AEAB Cc1cccc(N)c1NC(C)C 39184809 HWYBPFZYAWAMLO-UHFFFAOYSA-N 164.252 2.398 0 40 AEAB C[C@H](CN)c1ccc2c(c1)CCC2 41199301 TVSGMPHOYKKJHT-SECBINFHSA-N 175.275 2.238 0 40 AEAB CCc1ccc([C@@H](CNC)OC)cc1 62711516 FQESPECHMHSJFP-GFCCVEGCSA-N 193.290 2.156 0 40 AEAB C1CCC2(CCCC2)NC1 66339394 FIEQFLLZBBTQHY-UHFFFAOYSA-N 139.242 2.073 0 40 AEAB in-vitro COC(=O)/C=C\c1ccc(F)cc1F 85475924 HLMDQMSXOKRYDF-HYXAFXHYSA-N 198.168 2.151 0 40 AEAB CC(=O)Sc1ccc2c(c1)OCO2 95730929 YHVSMDZUPZLGQL-UHFFFAOYSA-N 196.227 2.054 0 40 AEAB C[C@@H]1CC[C@H]1COc1ncccc1N 96526345 INMYZQIUPCKCHW-BDAKNGLRSA-N 192.262 2.089 0 40 AEAB CC[C@H]1Cc2[nH]ccc2[C@H](C)N1 223713305 RHJJBLBHRFQUTG-YUMQZZPRSA-N 164.252 2.000 0 40 AEAB Cc1c(Cl)ncn1C(C)C 408715767 DKCFEBMQQBPTBC-UHFFFAOYSA-N 158.632 2.426 0 40 AEAB C/C=C/c1cc(C(=O)O)ccc1O 488349 TVCLZDLCXCCEPN-NSCUHMNNSA-N 178.187 2.124 0 40 AEAB biogenic COc1ccc(OC)c2ncccc12 1701477 UCUNHDIRXPEPHS-UHFFFAOYSA-N 189.214 2.252 0 40 AEAB CNc1cc(-c2ccccc2)cnc1N 2509735 ZZARKLLLBRWNNV-UHFFFAOYSA-N 199.257 2.373 0 40 AEAB in-vitro C[C@@H]1OC(=O)c2cc(Cl)ccc2O1 4775363 UWKGXWZKOXUGDG-YFKPBYRVSA-N 198.605 2.235 0 40 AEAB c1ccn(-c2ccc3nccnc3c2)c1 5778534 JOWZGJVWTLSDNC-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB C[C@H](CN)c1c[nH]c2cc(F)ccc12 8619195 KJGOEBPCOOEHSG-SSDOTTSWSA-N 192.237 2.369 0 40 AEAB in-vitro Cc1[nH]c(C(=O)O)c(Cl)c1Cl 16697762 HIXZMJPBUJFSPJ-UHFFFAOYSA-N 194.017 2.328 0 40 AEAB O=C(O)/C=C\C=C/c1ccccc1 31302464 FEIQOMCWGDNMHM-XEQVNJCQSA-N 174.199 2.341 0 40 AEAB Cc1ccc2ccc(C)nc2n1 32197315 IVOPVBBXMWVCHV-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB Cc1ccc(F)c(/C=C/C(=O)O)c1 39712926 GSGMKJZHPGZBNY-HWKANZROSA-N 180.178 2.232 0 40 AEAB CCO[C@@H](CN)c1ccccc1C 43038212 DENGEOQIGITVEM-NSHDSACASA-N 179.263 2.031 0 40 AEAB CC(C)(C)Nc1nccs1 57988863 DGDQQRYGBLAXPE-UHFFFAOYSA-N 156.254 2.354 0 40 AEAB in-vitro N[C@H]1CCc2cccc(Cl)c21 60261214 VXYUGWNYTPNBTR-QMMMGPOBSA-N 167.639 2.286 0 40 AEAB Cc1ccccc1[C@H]1C[C@@H]1CO 70453102 CVASUYDWRNVMAY-KOLCDFICSA-N 162.232 2.091 0 40 AEAB CSc1ncc([C@@H](C)N)cc1C 72221996 VEZMMCITUWSGMY-SSDOTTSWSA-N 182.292 2.132 0 40 AEAB C[C@@H](F)COc1ccc(N)cc1 79890141 AMZUJBUZWRPZCU-SSDOTTSWSA-N 169.199 2.006 0 40 AEAB CC(C)Nc1ccccc1C=O 107120220 VEENASAWEHHFHV-UHFFFAOYSA-N 163.220 2.319 0 40 AEAB c1ccc(COc2cccnc2)nc1 163010564 KDGPRULBASNXAB-UHFFFAOYSA-N 186.214 2.056 0 40 AEAB CCCOc1cc(C)cc(C(=O)O)c1 218310513 XJQMQZHGKXRNEE-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB CCOc1cccc(C2(CN)CC2)c1 219327711 KGURUHPMSLJEPK-UHFFFAOYSA-N 191.274 2.076 0 40 AEAB CC(C)n1ncc2c(C=O)cccc21 219680379 KDSAVDRBISESEF-UHFFFAOYSA-N 188.230 2.430 0 40 AEAB Cc1cc(=O)n(C(F)F)cc1Cl 242750651 ZUMJNHWBRSBIQV-UHFFFAOYSA-N 193.580 2.205 0 40 AEAB Cc1cnc(NC[C@@H]2CCCO2)s1 306263872 ZEUYGKTWDUNTHQ-QMMMGPOBSA-N 198.291 2.042 0 40 AEAB NCC1CCC(OC(F)(F)F)CC1 953075577 YZSHRPNTMCGVOP-UHFFFAOYSA-N 197.200 2.040 0 40 AEAB NC[C@H]1CC[C@@H](C(F)(F)F)CC1 953076326 XAKIXQQQAQHCMN-KNVOCYPGSA-N 181.201 2.314 0 40 AEAB C1CCC(NC[C@H]2CCCO2)CC1 1632761 VLWWSOQJUHAGOJ-LLVKDONJSA-N 183.295 2.088 0 40 AEAB Clc1ccc(C2=NCCCN2)cc1 4014178 UDAWIYYUVCHVMK-UHFFFAOYSA-N 194.665 2.080 0 40 AEAB S=c1cc(S)c(=S)[nH][nH]1 8649840 YFZIEYJWTOQZHA-UHFFFAOYSA-N 176.291 2.090 0 40 AEAB Cc1ccc(/C=C2\CCOC2=O)cc1 13597414 DZQULPJCBCHNSJ-DHZHZOJOSA-N 188.226 2.325 0 40 AEAB CC(C)NC(=O)c1ccc(F)cc1F 28210694 NPFDDQOAXCDZMY-UHFFFAOYSA-N 199.200 2.103 0 40 AEAB OCc1cncc(-c2cccs2)c1 35630034 IHJKOOYQLDZMMU-UHFFFAOYSA-N 191.255 2.302 0 40 AEAB in-vitro O[C@@H]1CCC[C@@H]1Oc1cccc(F)c1 37695831 NMRAJBFDUFYELZ-MNOVXSKESA-N 196.221 2.118 0 40 AEAB CC(C)n1nc(-c2ccco2)cc1N 40926718 LTPYTJHCFJRFBN-UHFFFAOYSA-N 191.234 2.306 0 40 AEAB in-vitro Cc1nc2[nH]cc(C=O)c2cc1Cl 42689443 SRHIQFRRDZIXSE-UHFFFAOYSA-N 194.621 2.337 0 40 AEAB Cc1ccc(C)c([C@H]2C[C@@H]2C(=O)O)c1 49670057 ROCCQLQIKAVDGO-MNOVXSKESA-N 190.242 2.492 0 40 AEAB CC(C)(N)COCc1ccc(F)cc1 70837854 AIRZMERMXNVGSN-UHFFFAOYSA-N 197.253 2.080 0 40 AEAB CC(C)Cc1ccc(C=O)cn1 82404552 JKIKKRBCZBSLGV-UHFFFAOYSA-N 163.220 2.093 0 40 AEAB CCc1ccc(C=O)n1C(C)C 226022215 DDPKWIXWJPHINC-UHFFFAOYSA-N 165.236 2.444 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2[C@H](C)O)cc1 242750331 ZLPZLCQXJTVCKY-WCQGTBRESA-N 176.259 2.479 0 40 AEAB CCOCc1ccnn1C(C)C 408716828 RKOKPCDQLVTHRR-UHFFFAOYSA-N 168.240 2.001 0 40 AEAB CC1(C)CN(c2ccc(F)cc2)C1=O 1387693 LEGLDTIJHGNTIF-UHFFFAOYSA-N 193.221 2.199 0 40 AEAB CC[C@H]1CCCCN1C(=O)OC 1592262 ZBTFSRFAJHEWDP-QMMMGPOBSA-N 171.240 2.017 0 40 AEAB CCCC(CCC)N[C@@H](CC)CO 1716848 RWTCWDMGCRXNDM-JTQLQIEISA-N 187.327 2.316 0 40 AEAB COc1ccccc1CC(C)(C)O 1765848 UJUVTBKGZSFWEG-UHFFFAOYSA-N 180.247 2.009 0 40 AEAB Cc1cc(C)c(C(=O)O)c(C)c1C=O 3124046 PYGBICXCVJEFME-UHFFFAOYSA-N 192.214 2.123 0 40 AEAB Cc1cc2c(cc(C(=O)O)n2C)s1 4103995 TUBIHPRLIKRUPP-UHFFFAOYSA-N 195.243 2.246 0 40 AEAB CCCC(=O)Nc1ccc(F)cc1N 19282855 MDOFWNJCMXPNFI-UHFFFAOYSA-N 196.225 2.147 0 40 AEAB CCC[C@@H](C)NC1CCC(O)CC1 19919061 PTDHUFFINXJRPM-KPPDAEKUSA-N 185.311 2.068 0 40 AEAB CC(C)c1nccn1[C@@H](C)CC(=O)O 35741239 GYXAIYKGSKSEMS-QMMMGPOBSA-N 196.250 2.042 0 40 AEAB CC(C)N1CCc2c(N)cccc2C1 38032525 UYEWQZFYPVLJPC-UHFFFAOYSA-N 190.290 2.035 0 40 AEAB c1cc([C@@H]2NCCS2)cs1 50522668 SZBYFRWZPWIHRW-SSDOTTSWSA-N 171.290 2.083 0 40 AEAB Clc1cncc(C2CC2)n1 72192111 AYKSCRVEBJUBTR-UHFFFAOYSA-N 154.600 2.007 0 40 AEAB Cc1cc2nc(N)sc2cc1F 82727126 JGZJYHGZDSPLQH-UHFFFAOYSA-N 182.223 2.326 0 40 AEAB Cc1cc(C[C@@H](C)O)ccc1F 84286697 GWNFJRDHUXYVLE-MRVPVSSYSA-N 168.211 2.057 0 40 AEAB CN(Cc1ccccc1)CC(F)F 90557596 HZWYNHYVTKOOIH-UHFFFAOYSA-N 185.217 2.384 0 40 AEAB CNc1cc(Cl)nc(Cl)c1N 95093385 OVEMUHXBVNHEKW-UHFFFAOYSA-N 192.049 2.012 0 40 AEAB O=C(c1cc(Cl)ccn1)C1CC1 168548314 ICQBMTLBSZOHPT-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB CC(C)CCO[C@@H]1CN[C@H](C(C)C)C1 217860214 HSHYOSMDXKJTAL-RYUDHWBXSA-N 199.338 2.436 0 40 AEAB CCCc1nc2c(s1)[C@H](C)NCC2 218331926 NCMLRVYVEMNQFY-ZETCQYMHSA-N 196.319 2.302 0 40 AEAB CC(C)(C)NC(=O)/C=C/c1ccco1 574610 FKWWHJKPNPDHMW-VOTSOKGWSA-N 193.246 2.208 0 40 AEAB CC[N+]1=C(C)c2ccccc2C[C@H]1C 1477279 HXESDSZDUPIEER-SNVBAGLBSA-N 188.294 2.473 0 40 AEAB CC(C)[C@H](CO)c1ccccc1 3075580 CFBBCIIDENOGQU-NSHDSACASA-N 164.248 2.419 0 40 AEAB COc1ccc2c(c1)O[C@@H](C)CC2=O 6199796 FQSHVVMCTIXFBT-ZETCQYMHSA-N 192.214 2.049 0 40 AEAB Clc1cc2c(Cl)n[nH]c2cn1 32299838 OSKGXLAQVINJHQ-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB CC[C@@H](O)/C=C/c1ccccc1 33844984 MPQYLVUGJQUTPM-ANYFNZRUSA-N 162.232 2.471 0 40 AEAB CCn1c(C(C)(C)C)n[nH]c1=S 34925543 NIJAAXPBHBRUSB-UHFFFAOYSA-N 185.296 2.258 0 40 AEAB O=Cc1cccc2cccc(O)c12 38887374 ZEUYQHCPNSUTRG-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB O=Cc1nc(-c2cccnc2)cs1 61798304 XGSLKWKZDYNJFL-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB O[C@H]1CCCOc2c(F)cccc21 62566856 QSNJRSCASWPUDK-VIFPVBQESA-N 182.194 2.032 0 40 AEAB in-vitro CCO[C@@H]1C[C@H](NC)C12CCCCC2 71372495 NXIYSFLIKCOGGU-WDEREUQCSA-N 197.322 2.334 0 40 AEAB in-vitro Cc1cc2c(O)cc(C(=O)O)cc2o1 72228313 GZSBHYVPXQDDOQ-UHFFFAOYSA-N 192.170 2.145 0 40 AEAB NC[C@H](c1ccco1)c1cccs1 76581683 KREAZNMNRJEVCS-MRVPVSSYSA-N 193.271 2.432 0 40 AEAB CCc1ccc(CCN)n1C(C)C 78405716 LBCMAZWJXOSCHO-UHFFFAOYSA-N 180.295 2.133 0 40 AEAB Cc1cnnc2cc(F)ccc12 85398978 MTWMHQAJEPOPTG-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB COC(=O)c1cc(F)cc2cc[nH]c12 98177788 LUKPCFVRJNCQDT-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro CCn1ncc2c1N[C@H](C(C)C)CC2 225813155 VCUGFZZSBTWPRT-JTQLQIEISA-N 193.294 2.286 0 40 AEAB OCc1ccc(Cl)c(F)c1F 261507017 DMFLWDSKDZEOEM-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB in-vitro Cc1ccc2c(c1)NC(=S)CO2 260589 VFHMPFXYCGNGLI-UHFFFAOYSA-N 179.244 2.127 0 40 AEAB CN(C)C(=O)OC[C@H]1C=CCCC1 1665365 MWAMIHWCJMDIDV-VIFPVBQESA-N 183.251 2.041 0 40 AEAB COc1ccccc1[C@H](N)C1CC1 3739132 FBGNVBWSHSMXFT-LLVKDONJSA-N 177.247 2.105 0 40 AEAB Cc1ccc2c(c1)[C@@H](O)CCC2 4722572 XKNIZDAMIVSNIR-NSHDSACASA-N 162.232 2.365 0 40 AEAB in-vitro NCCCCc1ccc(F)cc1 11596935 VIYIIBCNUSHUSE-UHFFFAOYSA-N 167.227 2.107 0 40 AEAB in-vitro OCCCc1c[nH]c2ccc(F)cc12 12375136 JXNVVCPTZHQWFO-UHFFFAOYSA-N 193.221 2.232 0 40 AEAB in-vitro Cc1ccc(C[C@H](C)N)c(C)c1 19391843 APKRQZWEAZTOTA-JTQLQIEISA-N 163.264 2.193 0 40 AEAB CNC1CCC(C)(C)CC1 32218218 DZLKSRBEYWGUNR-UHFFFAOYSA-N 141.258 2.175 0 40 AEAB in-vitro Cc1ccc(-c2cc(CN)on2)cc1 32627697 JUJCHBGGAWBYHW-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB in-vitro CCOc1cccc([C@H](C)O)c1 35627552 GDIXLGVIUGHPMR-QMMMGPOBSA-N 166.220 2.139 0 40 AEAB O=C(c1cc(F)ccc1O)C1CC1 41201144 COVQDULZWHJRBK-UHFFFAOYSA-N 180.178 2.124 0 40 AEAB CCCOC(=O)c1ccnc(Cl)c1 43210602 OZRPPCASEOPQMN-UHFFFAOYSA-N 199.637 2.302 0 40 AEAB NCCCCC1CCCC1 59951340 LOQWQOCXBSNOCR-UHFFFAOYSA-N 141.258 2.306 0 40 AEAB in-vitro CC[C@@H](OC)c1ccc(C(=O)O)o1 62702056 YXAHZTRQQSOWEC-ZCFIWIBFSA-N 184.191 2.075 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1c(F)cccc1F 70452985 VYKUNZVDNCLMCD-PRJMDXOYSA-N 198.212 2.449 0 40 AEAB O=C(O)c1c(F)ccc2cnccc12 82769942 MUMXKGQNRDECEB-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC(C)CNCc1ccc(Cl)nc1 83343052 HCYIANWINNYBIY-UHFFFAOYSA-N 198.697 2.481 0 40 AEAB C/C(=C\c1ccco1)C1(N)CC1 90628589 SDWGWWFYWRSYFG-BQYQJAHWSA-N 163.220 2.174 0 40 AEAB OCC12CC3C[C@@H](C1)C(F)[C@H](C3)C2 96087850 NUMVQWAOMKYOCQ-YFYNPKGQSA-N 184.254 2.143 0 40 AEAB C1[C@@H]2C3C4C([C@@H]12)[C@@H]1C[C@H]1C4[C@@H]1C[C@H]31 101048297 WXIRUUWLUXCNHW-UTWBNHSOSA-N 172.271 2.400 0 40 AEAB COc1cnc2ccccc2c1C=O 146818984 IVAFLWWRUARNCT-UHFFFAOYSA-N 187.198 2.056 0 40 AEAB NCc1ccnc(-c2ccsc2)c1 215679826 KVQVANKILCPYCT-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB Cc1noc(-c2ccc(C)s2)n1 307041091 RDLLTTZDDGAXML-UHFFFAOYSA-N 180.232 2.415 0 40 AEAB CCC[C@H](O)c1ccco1 226197 TVQMAUXIXMFXKW-ZETCQYMHSA-N 140.182 2.113 0 40 AEAB Cn1cc(-c2ccsc2)cn1 334284 HMINCXACVASQHP-UHFFFAOYSA-N 164.233 2.149 0 40 AEAB CNc1ccc(C(=O)O)c(Cl)c1 1729007 SELSOKMSAZQJOJ-UHFFFAOYSA-N 185.610 2.080 0 40 AEAB in-vitro COc1cccc(CCCC(=O)O)c1 1729244 XVNAQBXAGBAWEE-UHFFFAOYSA-N 194.230 2.103 0 40 AEAB Cc1cc(CO)c(C)n1C(C)(C)C 8727860 XCTQFLOKOHNPCV-UHFFFAOYSA-N 181.279 2.352 0 40 AEAB O=C(O)/C=C/c1cc2ccccc2[nH]1 12494290 SXOUIMVOMIGLHO-AATRIKPKSA-N 187.198 2.266 0 40 AEAB endogenous,in-man Cn1c(C(=O)O)cc(Cl)c1Cl 12879732 HYTNNBPECCEHBB-UHFFFAOYSA-N 194.017 2.030 0 40 AEAB CC(C)NC(=O)c1cc(F)cc(F)c1 28210508 ZNAWXXAYKQSMFW-UHFFFAOYSA-N 199.200 2.103 0 40 AEAB CCN[C@H](C)Cc1ccsc1 38131092 LQLIDJMRHPTFRR-MRVPVSSYSA-N 169.293 2.289 0 40 AEAB in-vitro Cc1ccc2c(c1)[C@@H](N)[C@H](C)C2 41167708 NMRCYNVWDPJOAC-KCJUWKMLSA-N 161.248 2.187 0 40 AEAB CC(C)c1ccccc1CCN 44397413 CLYKNQKUDNYIIO-UHFFFAOYSA-N 163.264 2.311 0 40 AEAB CNC[C@H]1C[C@@H]1c1c(F)cccc1F 54588340 UMWZJOCZKBTCFX-SFYZADRCSA-N 197.228 2.288 0 40 AEAB O=[N+]([O-])/C=C\c1cc2ccccc2[nH]1 57677374 ZUQXVMIIRIIGTQ-WAYWQWQTSA-N 188.186 2.415 0 40 AEAB in-vitro C=Cc1cnc(NC)c(C)c1 72222029 CMMSSIDGYHGABX-UHFFFAOYSA-N 148.209 2.075 0 40 AEAB Cc1ccc(CC(C)(C)C(N)=O)cc1 94993318 FTVMWVMYLCOJIM-UHFFFAOYSA-N 191.274 2.049 0 40 AEAB CC(=O)c1c[nH]c2cnc(Cl)cc12 95698465 PKQLBYWNOQAMID-UHFFFAOYSA-N 194.621 2.419 0 40 AEAB COC(=O)c1cc(C)c(F)c(C)c1 144426575 MQUDPHRXEUKCJN-UHFFFAOYSA-N 182.194 2.229 0 40 AEAB Nc1cc(F)cc(C(F)(F)F)c1O 169801813 FFOJSDCZHCYINM-UHFFFAOYSA-N 195.115 2.132 0 40 AEAB CCCCN1C[C@H](O)C[C@H]1CCC 242701472 WFBXWANWMQNCIC-GHMZBOCLSA-N 185.311 2.022 0 40 AEAB c1csc(N2C[C@@H]3CCC[C@H]3C2)n1 307637917 ZCKIASPGTRTKGY-IUCAKERBSA-N 194.303 2.379 0 40 AEAB C[C@@H]1CCO[C@@H](Cc2ccccc2)O1 1622037 BKOLAFYRIGGULV-ZYHUDNBSSA-N 192.258 2.381 0 40 AEAB FC(F)C(F)(F)C(F)F 2576910 ZXVZGGVDYOBILI-UHFFFAOYSA-N 152.037 2.152 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@H]1C(=O)O 3846063 NZTAYUZDCFZKGA-HRDYMLBCSA-N 170.252 2.389 0 40 AEAB CC1(c2ccccc2N)CC1 4245439 OEFXKZHXLSCUEQ-UHFFFAOYSA-N 147.221 2.320 0 40 AEAB c1c[nH]c(-c2ccco2)c1 5749268 BYBZIJZNTITRID-UHFFFAOYSA-N 133.150 2.275 0 40 AEAB Oc1ccc(/C=C/c2cnccn2)cc1 12494966 KDLWVYJOFARPRV-DAFODLJHSA-N 198.225 2.353 0 40 AEAB in-vitro C[C@H](N)c1ccc(F)cc1Cl 12506516 JTMGFESJCXOUCW-YFKPBYRVSA-N 173.618 2.499 0 40 AEAB in-vitro NCCCc1cccc2cnccc12 19722022 VCWZFOKCWCHICQ-UHFFFAOYSA-N 186.258 2.126 0 40 AEAB c1ccc(CCNc2ccccn2)nc1 22913196 SNTUYLQKOKQEEZ-UHFFFAOYSA-N 199.257 2.131 0 40 AEAB in-vitro Cc1ccc(C(=O)NCC2CC2)s1 32906069 IQUWWURDLBYZPS-UHFFFAOYSA-N 195.287 2.196 0 40 AEAB Cc1cc2cnccc2o1 34157516 VWEJPENHRNKKTA-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB CC(C)CCNCC1CCC1 37180203 YCXZHWQGHNOKEB-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB COC(=O)c1cc(C(F)(F)F)co1 40544523 IUYNRHZCKJCSGA-UHFFFAOYSA-N 194.108 2.085 0 40 AEAB CC[C@@H](CN)Oc1cccc(C)c1 43541582 KTTBDZGHIHANNY-JTQLQIEISA-N 179.263 2.111 0 40 AEAB CCn1ccc2c(CNC)cccc21 70631514 QSJTZPKTEUORPM-UHFFFAOYSA-N 188.274 2.381 0 40 AEAB c1cc2c3c(c1)CNC[C@@H]3CCC2 82784342 FWXHYOOMTHUMDF-NSHDSACASA-N 173.259 2.210 0 40 AEAB CCC/C=C/CCC[C@@](C)(N)C(=O)O 118093231 CYLFNEXDLUCGPA-MVIFTORASA-N 199.294 2.315 0 40 AEAB CCCc1ccc(C(=O)OC)n1CC 226025640 STWACDHCWQESFE-UHFFFAOYSA-N 195.262 2.247 0 40 AEAB Cc1cccnc1NC(=O)OC(C)C 1676482 OPJMXFJBEDVJJP-UHFFFAOYSA-N 194.234 2.347 0 40 AEAB N[C@@H]1CCCC[C@H]1Cc1ccco1 4205240 ZIBHXQIBGRPJQU-GXSJLCMTSA-N 179.263 2.340 0 40 AEAB CCN(CC)C(=O)[C@@H]1CC=CCC1 5217945 PKSZJQRJWFUMHT-SNVBAGLBSA-N 181.279 2.211 0 40 AEAB CC[C@H](C)NC(=O)c1cccc(F)c1 5715347 IVENLJIPEOZHGI-QMMMGPOBSA-N 195.237 2.354 0 40 AEAB CN[C@@H](C)Cc1cccc(C)c1 11596715 CXVNKBVJDKMLOH-JTQLQIEISA-N 163.264 2.145 0 40 AEAB O=Cc1ccc(CN2CCCCC2)o1 16942825 YPQYRTFXHNWIJI-UHFFFAOYSA-N 193.246 2.078 0 40 AEAB CC[C@H]1CNCc2ccccc21 23584605 KQSKDBNSOXTNLO-VIFPVBQESA-N 161.248 2.283 0 40 AEAB O=C(NCC1CCCCC1)C1CCC1 33026174 AGQZIKNUKXWADM-UHFFFAOYSA-N 195.306 2.483 0 40 AEAB COc1cccc(/C=C/CC(=O)O)c1 34115973 WTUXJQWVDLHLHO-HWKANZROSA-N 192.214 2.183 0 40 AEAB Cc1cc(=O)c2c(F)cc(F)cc2[nH]1 36075620 CPQNOZAYGQYDOM-UHFFFAOYSA-N 195.168 2.115 0 40 AEAB in-vitro CC[C@@](C)(O)c1ccc(OC)cc1 37415681 AAMGLJLQWOAEGW-LLVKDONJSA-N 180.247 2.313 0 40 AEAB COC[C@H](C)Nc1ccccc1 39260794 HMGCMVSYMJILQV-VIFPVBQESA-N 165.236 2.133 0 40 AEAB Cc1cccc(CC(=O)O)c1Cl 44375595 YBGVTNVOWFYDLN-UHFFFAOYSA-N 184.622 2.276 0 40 AEAB in-vitro CCOC(=O)CCC1CCC1 59534695 IJDDRXHIHFFKBO-UHFFFAOYSA-N 156.225 2.130 0 40 AEAB Cc1ccccc1/C=C/CO 70453105 LFTULPAVNUDILJ-QPJJXVBHSA-N 148.205 2.001 0 40 AEAB in-vitro CC1(C)C(=O)[C@@H]2CC[C@@]1(C)C2 72207270 SUMHFSUOECCUOH-XCBNKYQSSA-N 152.237 2.402 0 40 AEAB N[C@@H]1CC2(CCC2)Oc2ccccc21 74941813 QFQGXOGAIJYSFK-SNVBAGLBSA-N 189.258 2.392 0 40 AEAB in-vitro O=C(O)[C@@H]1CCOC2(CCCCC2)C1 82384485 XQUCUBBLGUDQKZ-SECBINFHSA-N 198.262 2.201 0 40 AEAB O=Cc1cc2c(F)cccc2o1 82404419 APYKNKZLJBHVBS-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB Cc1ccsc1C1([C@H](C)O)CC1 84337136 HPMJUFWGQDPYDP-QMMMGPOBSA-N 182.288 2.469 0 40 AEAB CC1([C@](C)(O)Cc2ccncc2)CC1 87365860 IBXBFMMRBXAZPG-GFCCVEGCSA-N 191.274 2.175 0 40 AEAB in-vitro OCc1cc(F)c(Cl)c(F)c1 95933632 HFXGVJVAIJGNRC-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB in-vitro C[C@]12CO[C@@H]3C[C@@H]1CC[C@@]32C 100015362 YYHDKTIFENWCAS-JXUBOQSCSA-N 152.237 2.212 0 40 AEAB CC(C)(C)Oc1ccncc1 114622081 XYTQLEKYLFGMGB-UHFFFAOYSA-N 151.209 2.259 0 40 AEAB C[C@H]1C[C@@H](F)CN1C(C)(C)C 1857778751 XBYVTDOHLLZFFA-JGVFFNPUSA-N 159.248 2.217 0 40 AEAB CCCCC(=O)CCCCC(=O)O 2378797 HWBQEMISDOEBJH-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB in-vitro S=c1nc[nH]c2sccc12 2887841 CJRCQIKVDNTHCO-UHFFFAOYSA-N 168.246 2.354 0 40 AEAB in-vitro C[C@@H]1[C@H]2C[C@H](C[C@@H]2O)C1(C)C 5849722 ZNJAOWQZASKQNE-BGZDPUMWSA-N 154.253 2.049 0 40 AEAB COc1ccc(C=O)c2c1CCCC2 19735459 ZLUFGXCLINKKNV-UHFFFAOYSA-N 190.242 2.387 0 40 AEAB CC(C)NCCc1cccs1 19949058 JGNCUVDNNILNLX-UHFFFAOYSA-N 169.293 2.289 0 40 AEAB NCC1(c2c(F)cccc2Cl)CC1 20429494 RFEBQFQIDUTQNL-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB Cc1cc(C)nc(NCC2CCC2)n1 35234453 MJBXRSXLDFJLEY-UHFFFAOYSA-N 191.278 2.305 0 40 AEAB OCCSCCCc1ccccc1 35611639 MGPFGRYMVVLKHD-UHFFFAOYSA-N 196.315 2.345 0 40 AEAB in-vitro CNC[C@@H]1C[C@@H]1c1cccs1 54588740 JPOMUJAMULOCAF-YUMQZZPRSA-N 167.277 2.071 0 40 AEAB Cc1cc2c(o1)C(C)(C)C[C@@H]2N 57347077 XNHPZOUELLZHKQ-QMMMGPOBSA-N 165.236 2.269 0 40 AEAB CC(=O)c1ccc(OCCF)cc1 72226309 XBNORBDNHZAFON-UHFFFAOYSA-N 182.194 2.238 0 40 AEAB C[C@H]1CNC[C@@H](c2ccccc2)C1 82868721 LWWZHBFSFLPGPG-PWSUYJOCSA-N 175.275 2.400 0 40 AEAB Cc1cc(F)cc2ncoc12 97463382 VNRDGXNGAQECHE-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB C[C@@H]1CCc2ncnc(Cl)c21 113283537 AUMBWDKTDZHUNN-RXMQYKEDSA-N 168.627 2.180 0 40 AEAB Cc1nc2c(s1)[C@@H](C(C)C)NCC2 218331062 VFUSVSOLQVBLRK-SECBINFHSA-N 196.319 2.294 0 40 AEAB Cc1cc(C)cc(N[C@H]2CC[C@@H]2O)c1 585298890 QBSKZMSGKOVLCQ-RYUDHWBXSA-N 191.274 2.239 0 40 AEAB Nc1cccc(Cl)c1-n1ccnc1 12357648 BWVVQRPCASJTIH-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CC(C)C[C@@H](NN)c1ccccc1 19397339 PQYXBADXXWSEGF-LLVKDONJSA-N 178.279 2.237 0 40 AEAB CCCCNCc1ccc(O)cc1 19906910 JFLBZGZQRGKIGA-UHFFFAOYSA-N 179.263 2.282 0 40 AEAB in-vitro O=C(O)c1ccc(F)c2[nH]ccc12 35975716 AVFXTMVJWXIBHR-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB Fc1cccc(OC2CC2)c1 39088482 YUOJMXWNKCTYKJ-UHFFFAOYSA-N 152.168 2.367 0 40 AEAB Fc1cccc(-c2ccncc2)n1 47213701 ABJSMPHOONNXOM-UHFFFAOYSA-N 174.178 2.283 0 40 AEAB CCOc1cc(C(=O)O)ccc1C 49934231 VLHHMGNQUJZGHE-UHFFFAOYSA-N 180.203 2.092 0 40 AEAB in-vitro COc1ccc(C2CC2)c(C(=O)O)c1 52886457 PENAQGYZJMAHOX-UHFFFAOYSA-N 192.214 2.271 0 40 AEAB Cc1cc(C(C)(C)O)ccc1F 55191806 RCMSDEICRKMTJX-UHFFFAOYSA-N 168.211 2.362 0 40 AEAB N[C@H]1CCCC[C@H]1c1ccccn1 57347161 DDHVFFHSKTWVSZ-ZJUUUORDSA-N 176.263 2.067 0 40 AEAB CO[C@H](C)c1ccc([C@H](C)N)cc1 85391654 UDLWBUQDBYNUCX-DTWKUNHWSA-N 179.263 2.414 0 40 AEAB O=Cc1cc(F)nc(C(F)(F)F)c1 95762029 JSGBGMHWOXATOU-UHFFFAOYSA-N 193.099 2.052 0 40 AEAB Cc1ccccc1NC[C@@H]1C[C@H]1CO 96509459 WZFKWTJXZVASFL-QWRGUYRKSA-N 191.274 2.035 0 40 AEAB COCC1(CNCCC(C)C)CCC1 96515654 ZMCZRBCVJFOYON-UHFFFAOYSA-N 199.338 2.439 0 40 AEAB CCc1cc(O)c(OC)cc1C 98180122 IUMXZYKDLXMTNJ-UHFFFAOYSA-N 166.220 2.272 0 40 AEAB CCc1ccc2c(c1)C(=O)[C@H](C)O2 105738303 DSUSWQZEBCCCHW-ZETCQYMHSA-N 176.215 2.213 0 40 AEAB CC(C)c1noc(-c2ccncc2)n1 146134898 HGCPETCOMACDNF-UHFFFAOYSA-N 189.218 2.255 0 40 AEAB CCCCN1CCN[C@H]2CCCC[C@@H]21 225711393 ITJJXSMXCSWTKU-RYUDHWBXSA-N 196.338 2.003 0 40 AEAB O=C(NCc1ccccc1)C1CCC1 142560 KSNJUDOCSDKLCE-UHFFFAOYSA-N 189.258 2.103 0 40 AEAB CCOC(=O)/C=C(\C)C(F)(F)F 1590784 OSZLARYVWBUKTG-SNAWJCMRSA-N 182.141 2.058 0 40 AEAB in-vitro CC(C)OC(=O)c1ccccc1C=O 1689281 MNTBLDZEEHVCFM-UHFFFAOYSA-N 192.214 2.064 0 40 AEAB CN[C@H](C)c1ccc(C)cc1 6487698 WUFPPWANSBKANN-SECBINFHSA-N 149.237 2.275 0 40 AEAB in-vitro C1CCC(CO[C@@H]2CCCNC2)CC1 14631539 QLDHYPFOYMHZCA-GFCCVEGCSA-N 197.322 2.335 0 40 AEAB COC[C@@H](C)NCC1CCCCC1 19904458 HRBZZQFSEAIHMJ-SNVBAGLBSA-N 185.311 2.191 0 40 AEAB CC(=O)c1cnc(-c2ccccc2)nc1 20096651 JHGXKFWTQYONAL-UHFFFAOYSA-N 198.225 2.346 0 40 AEAB CCCC1CCC(NCCCO)CC1 20188522 FWTGTFLBXRXEQT-UHFFFAOYSA-N 199.338 2.317 0 40 AEAB Cn1ccc(NCc2ccccc2)n1 20350229 SNURKZHBZPONJX-UHFFFAOYSA-N 187.246 2.032 0 40 AEAB CCOCCNC1[C@@H](C)CCC[C@@H]1C 36228667 MXPWOKYGOYRKNF-QWRGUYRKSA-N 199.338 2.437 0 40 AEAB Cc1cc2c(C)ccc(C)c2[nH]c1=O 61997523 PBBGPYXWOZTEAC-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB Cc1cc(C)cc(/C=C/CO)c1 70453148 SHCSUOOHXCTUSF-ONEGZZNKSA-N 162.232 2.309 0 40 AEAB Cc1ccccc1C1CC(=O)C1 71378517 MCRFZIZRSLQUEO-UHFFFAOYSA-N 160.216 2.442 0 40 AEAB in-vitro Cc1nc(NC(C)(C)C)ccc1CN 72225008 FOHVWWNIZIFXAF-UHFFFAOYSA-N 193.294 2.059 0 40 AEAB CC(C)COc1ccccc1CCO 79984156 WBSZJBBZQGKMNB-UHFFFAOYSA-N 194.274 2.256 0 40 AEAB CC(C)CC1([C@H](C)N)CC1 84426234 VITMRAOZVHPXRL-QMMMGPOBSA-N 141.258 2.160 0 40 AEAB Cc1c(F)cc2cccnc2c1O 85399627 DGDCDHXEVBNXCF-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB Cc1ccc(C(=O)O)c2c1CCCN2 95929775 FGGWGBMZIWMATJ-UHFFFAOYSA-N 191.230 2.051 0 40 AEAB in-vitro Fc1ccccc1CO[C@H]1CCOC1 146711138 QGLNSUZBQMYCSY-JTQLQIEISA-N 196.221 2.131 0 40 AEAB O=C1CCC[C@H](OC(F)(F)F)C1 953102141 KNPHTFJOLYCIOF-LURJTMIESA-N 182.141 2.035 0 40 AEAB CC[C@H]1CCCCC[C@H]1NC(C)=O 28288 UZWCSJWJWIXHTN-WDEREUQCSA-N 183.295 2.481 0 40 AEAB Cc1csc(NC(C)C)n1 371911 ZSMPXLJQCKPGFF-UHFFFAOYSA-N 156.254 2.272 0 40 AEAB CSCC(C)C 1632451 UYVGFIKOUAFDOZ-UHFFFAOYSA-N 104.218 2.005 0 40 AEAB C[C@H](NC1CC1)c1ccccc1 3594061 IYKMJEUFFZDRLS-VIFPVBQESA-N 161.248 2.500 0 40 AEAB in-vitro Cc1nn(-c2ccccc2)c(=S)[nH]1 4388450 XQWCFPGCYIZPGL-UHFFFAOYSA-N 191.259 2.238 0 40 AEAB CC(C)[C@@H]1CC=C([C@@H](C)O)C1 4691890 XYPRAORYAAWJAI-RKDXNWHRSA-N 154.253 2.360 0 40 AEAB COCCCCOc1ccccc1N 8702415 SSQKHJAMVMUPGC-UHFFFAOYSA-N 195.262 2.074 0 40 AEAB C[C@H]1C[C@H](C)CC[C@H]1CO 13765172 DGEPZINOUXMMAS-VGMNWLOBSA-N 142.242 2.051 0 40 AEAB CCC(CC)NCC(C)C 19883068 SMLLWBRDZNXWLV-UHFFFAOYSA-N 143.274 2.421 0 40 AEAB in-vitro N[C@@H]1C[C@H]1c1c(F)cccc1Cl 32007872 OVXAANIGKVZHMA-SVGQVSJJSA-N 185.629 2.294 0 40 AEAB CC(C)(C)C(=O)C1CCC1 34289527 OHUBVXYJTFFATH-UHFFFAOYSA-N 140.226 2.402 0 40 AEAB Cc1csc(C=O)c1C 39060666 BKJFHBZANQQLNO-UHFFFAOYSA-N 140.207 2.177 0 40 AEAB O=C(O)[C@H](F)c1ccc(Cl)cc1 39252630 RLCNEBPZNGMKMO-SSDOTTSWSA-N 188.585 2.435 0 40 AEAB Cc1ccncc1NC(C)C 70958138 IONITDWGFFQFIY-UHFFFAOYSA-N 150.225 2.210 0 40 AEAB CSc1ncc([C@H](C)O)cc1C 72221991 NYPOCKNEJAUBKC-ZETCQYMHSA-N 183.276 2.165 0 40 AEAB Cc1c[nH]c2ccc([C@H](C)N)cc12 82868320 YUDUPHYYPOGHAX-QMMMGPOBSA-N 174.247 2.496 0 40 AEAB O=C1[C@H]2CC3C[C@H]1CC(Cl)(C3)C2 100011607 JPEOUSFBWXVGFX-VHSUDJNHSA-N 184.666 2.373 0 40 AEAB Cc1c(C(C)(C)C)sc(=N)n1C 100497938 MSIVAJXWEOCQRR-UHFFFAOYSA-N 184.308 2.172 0 40 AEAB CO[C@H]1CC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 104068010 FGBYLGMWZWBXNN-APLZJWDSSA-N 166.264 2.458 0 40 AEAB CCC[C@@H]1C(=O)Oc2c(O)cccc21 228959188 YEUJANCCYQKXJX-QMMMGPOBSA-N 192.214 2.195 0 40 AEAB CC1=CC[C@H]2[C@@H]3C[C@H]([C@H]12)[C@H](O)[C@@H]3C 251714971 JPUCFBUQBMPIGY-RRZJSNMYSA-N 178.275 2.216 0 40 AEAB CCC[C@@H](CC)CC(=O)O 2006814 UWWDUVVCVCAPNU-SSDOTTSWSA-N 144.214 2.287 0 40 AEAB O=C(O)CCCCC(=O)C1CCC1 2378776 NIRYFHPBAWKZBA-UHFFFAOYSA-N 184.235 2.001 0 40 AEAB O=C(O)CCCCCC(=O)C1CC1 2378782 TXAAUKKBIMJGHY-UHFFFAOYSA-N 184.235 2.001 0 40 AEAB COCCNC[C@H](C)c1ccccc1 6929514 GDBXOJZPRIMTSQ-NSHDSACASA-N 193.290 2.026 0 40 AEAB CCCOCc1ccc(C=O)o1 7262475 GIOIMYYFBZQLCS-UHFFFAOYSA-N 168.192 2.019 0 40 AEAB C[C@H]1CCC[C@H](CC(=O)O)C1 20260019 AEWINPKFTZLDHZ-YUMQZZPRSA-N 156.225 2.287 0 40 AEAB in-vitro COc1cccc([C@@H]2C[C@@H]2C(C)=O)c1 20392271 XUQUGMXSCIEFJG-NEPJUHHUSA-N 190.242 2.388 0 40 AEAB O=C(O)/C=C/c1ccc2cc[nH]c2c1 21984027 ISFPWJSGXWEGPM-DUXPYHPUSA-N 187.198 2.266 0 40 AEAB c1ccc([C@H]2CCO2)cc1 23894412 CCHJOAVOTFFIMP-SECBINFHSA-N 134.178 2.148 0 40 AEAB Cc1cocc1Br 32302100 PPIZXLDQECIGOA-UHFFFAOYSA-N 160.998 2.351 0 40 AEAB Cc1oc(-c2cccs2)nc1CO 36761501 AHRXVLJSKMDQEL-UHFFFAOYSA-N 195.243 2.204 0 40 AEAB C[C@@H](N)C(C)(C)c1ccccc1 37024135 HVPWOEYQHJCIKP-SECBINFHSA-N 163.264 2.311 0 40 AEAB in-vitro CC(C)(C)[C@@H](N)c1cccnc1 37761876 WNKREVJQRFFJBH-VIFPVBQESA-N 164.252 2.128 0 40 AEAB CCc1cc(C=O)ccc1C 39061707 FDBRMGCJCBRKHF-UHFFFAOYSA-N 148.205 2.370 0 40 AEAB C[C@H](O)c1cnn(C2CCCC2)c1 54724265 TUZCKTQECDPISK-QMMMGPOBSA-N 180.251 2.052 0 40 AEAB CCOc1cc(F)ccc1[C@H](C)O 62749026 VPAOOZGZZYZNRG-ZETCQYMHSA-N 184.210 2.278 0 40 AEAB N[C@@H]1CCC[C@H](c2cccnc2)C1 70637274 ZYYYYKKXOVXHDP-GXSJLCMTSA-N 176.263 2.067 0 40 AEAB O=C(O)c1oncc1-c1ccccc1 75394887 QCASXVYSZVZXMD-UHFFFAOYSA-N 189.170 2.040 0 40 AEAB CN1C(=O)C(C)(C)c2cccc(F)c21 82588679 YZGOOMUYZSUXDC-UHFFFAOYSA-N 193.221 2.080 0 40 AEAB COC(=O)[C@@]1(C)OC12CCCCCC2 85658009 ZLSGXPHRJGFEJC-SNVBAGLBSA-N 198.262 2.041 0 40 AEAB FCC(F)=C(F)F 112976823 PGJHURKAWUJHLJ-UHFFFAOYSA-N 114.041 2.034 0 40 AEAB Cc1ccc(C[C@@H]2C[C@H]2C(=O)O)cc1 216172440 ZWMANMDFOKRQDJ-GHMZBOCLSA-N 190.242 2.258 0 40 AEAB CCCCO[C@@H]1CN[C@@H](C(C)C)C1 217854265 JUMFSQOGSNWFSI-WDEREUQCSA-N 185.311 2.190 0 40 AEAB O=N/C(=C1/C=CC=CN1)c1ccccn1 1081087 RZHHBDXWQUIRSQ-LUAWRHEFSA-N 199.213 2.190 0 40 AEAB c1cc(C2CCNCC2)cs1 2577361 KTOGEYCNOXECIU-UHFFFAOYSA-N 167.277 2.215 0 40 AEAB in-vitro CC(=O)c1c(C)nc2cc(C)ccn12 3051271 DFMHEKVRQQCXIQ-UHFFFAOYSA-N 188.230 2.154 0 40 AEAB C[C@@H]1CNc2c(F)cccc2C1 11987287 UOSXXBLLYXQCKI-ZETCQYMHSA-N 165.211 2.430 0 40 AEAB Cc1cnc(F)c(Cl)c1 16159754 ZMBBHQSOSMAMTF-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB CCOCCNCc1cccc(C)c1 36228625 CYWMCWKBVSUXFF-UHFFFAOYSA-N 193.290 2.121 0 40 AEAB Nc1ccc2c(Cl)nccc2c1 39119778 TZBKVCUKSMTGMP-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB in-vitro CCCCc1ccc(C(=O)CO)cc1 71506099 UFWAOPNIHOKZRD-UHFFFAOYSA-N 192.258 2.204 0 40 AEAB OCc1cc(CC2CCCCC2)[nH]n1 72226150 BRCDZWGXDYBVLZ-UHFFFAOYSA-N 194.278 2.025 0 40 AEAB Cc1cccc(-n2ccc(C)n2)c1 83141819 UDUCUNPQGINVEN-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB c1ccc(-c2cn3c(n2)NCCC3)cc1 83983890 AYMXFUXBDYMQBH-UHFFFAOYSA-N 199.257 2.366 0 40 AEAB CC1(C)CNCC[C@@H]1C(F)(F)F 97117744 QRDBGSBWGYDUMV-LURJTMIESA-N 181.201 2.184 0 40 AEAB in-vitro CC(=O)O[C@]1(C)C[C@@H]2CC[C@@H]1C2 104254687 LTQWCELNWWDLOF-OPRDCNLKSA-N 168.236 2.128 0 40 AEAB CSC1=N[C@@H]2C=CC=C[C@H]1C=C2 104278252 PSMAPWGZOZXGTB-DTWKUNHWSA-N 177.272 2.429 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1ccccc1F 242543270 JURZJMPVFVQRJY-HGNGGELXSA-N 179.238 2.276 0 40 AEAB CC[C@@](C)(C(=O)O)N1CCCC[C@H]1C 248253231 SZVRAUQPCWMMOW-KOLCDFICSA-N 199.294 2.114 0 40 AEAB c1ccc(-n2nc3ccccc3n2)cc1 353194 XJRLKUOFBZMRBR-UHFFFAOYSA-N 195.225 2.421 0 40 AEAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@H]1C 1457200 URSHPEXHKVYLIY-LNFKQOIKSA-N 195.306 2.337 0 40 AEAB O=C(O)c1cc2ccoc2s1 20441073 MOGQPOWAUATXGE-UHFFFAOYSA-N 168.173 2.193 0 40 AEAB N[C@@H]1C[C@H]1c1ccc(Cl)cc1 32006482 VQLXPSANRSPTEZ-DTWKUNHWSA-N 167.639 2.155 0 40 AEAB in-vitro CC1(C)Cc2ccccc2NC1=O 34165022 OTASHKSOGHDFJE-UHFFFAOYSA-N 175.231 2.207 0 40 AEAB CSc1c(N)cccc1F 34566972 GFGIPUGVPPOENQ-UHFFFAOYSA-N 157.213 2.130 0 40 AEAB in-vitro C[C@H](O)Cc1c(F)cccc1Cl 49346896 HZWPYZPSYBNQIL-LURJTMIESA-N 188.629 2.402 0 40 AEAB CC(C)C1CCC(NC[C@@H](C)O)CC1 54554805 LNYJHEBNKARSCJ-VOMCLLRMSA-N 199.338 2.172 0 40 AEAB C[C@@H](N)c1ccc(Cl)cc1F 62785923 SDXKAEMBENYOFO-RXMQYKEDSA-N 173.618 2.499 0 40 AEAB Cc1ccc(CC2(CN)CC2)cc1 71496919 ZUEYCRBSTAVCGX-UHFFFAOYSA-N 175.275 2.276 0 40 AEAB CC1(C)CCC[C@@H](CO)C1 82164369 VJZDBRGSBDTGKQ-MRVPVSSYSA-N 142.242 2.195 0 40 AEAB in-vitro Oc1cccc([C@@H]2CCCCN2)c1 82869901 DHLQLVALWZRDJK-NSHDSACASA-N 177.247 2.207 0 40 AEAB O=C(O)c1cc2scnc2s1 104496774 QFWFYSOWQQMIDL-UHFFFAOYSA-N 185.229 2.056 0 40 AEAB CC(C)(F)c1ccccc1N 107268570 WUYHRVZJCBQJKY-UHFFFAOYSA-N 153.200 2.473 0 40 AEAB Cc1cc(C)c([C@@H](C)N)c(Cl)n1 225741867 MPVYILZPLOTYFI-SSDOTTSWSA-N 184.670 2.372 0 40 AEAB c1ccc2c(c1)CCN2c1cnccn1 612859105 KLIUIRYNQYNGCB-UHFFFAOYSA-N 197.241 2.171 0 40 AEAB COc1ccc(C)c2c1C(=O)CC2 2509465 IVPSMYFPKZFKOU-UHFFFAOYSA-N 176.215 2.133 0 40 AEAB Clc1ccccc1CC1OCCO1 2529050 RYDWLHMWLFQKAU-UHFFFAOYSA-N 198.649 2.255 0 40 AEAB in-vitro N[C@H]1CCSc2ccc(F)cc21 4218801 MMNJIDRWJPJNRL-QMMMGPOBSA-N 183.251 2.321 0 40 AEAB in-vitro COc1cccc(C(C)C)n1 22009746 PPYRIPJLBOJUNH-UHFFFAOYSA-N 151.209 2.214 0 40 AEAB in-vitro C[C@H]1[C@@H](c2ccccc2)OCCN1C 22010379 MFOCDFTXLCYLKU-JQWIXIFHSA-N 191.274 2.078 0 40 AEAB fda CCc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 31829262 SALSHFOAPVYIEB-WDEREUQCSA-N 190.242 2.437 0 40 AEAB O=C(O)C[C@H]1CCc2ccccc2C1 34061117 NDIOUAVQWJEYHA-VIFPVBQESA-N 190.242 2.266 0 40 AEAB in-vitro CC[C@@H](O)c1ccc(F)cc1F 40248907 IHJKITUOKIDLEG-SECBINFHSA-N 172.174 2.408 0 40 AEAB in-vitro COCC(=O)c1cccc(C)c1C 43504822 PPSCZGQVDLLURI-UHFFFAOYSA-N 178.231 2.133 0 40 AEAB O=C(O)c1ccc(S)c(Cl)c1 47844112 LTXNOYLJVALMQN-UHFFFAOYSA-N 188.635 2.327 0 40 AEAB in-vitro Cc1cc(F)ccc1[C@H](C)O 55202056 OOZVPOAUVOHRHX-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB Fc1ccc(C[C@H]2CCCN2)c(F)c1 69841612 JGDPWTVQVLPFSB-SNVBAGLBSA-N 197.228 2.259 0 40 AEAB O=C(O)c1c(F)ccc2cccnc12 75852045 FJVGTDQFHATNAT-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CC(C)(C)Nc1ccncc1 82712683 AJAXVUZVKSSAAU-UHFFFAOYSA-N 150.225 2.292 0 40 AEAB [C-]#[N+]c1cc(OC)cc(OC)c1 104396168 UNGOKSPRZJGRCG-UHFFFAOYSA-N 163.176 2.255 0 40 AEAB CC[C@H](C)[C@H]1CCCC[C@@H]1NN 104557680 FDSRJXWHIOLHDG-AEJSXWLSSA-N 170.300 2.055 0 40 AEAB OCc1ccc2c(c1)[C@@H]1C=C[C@H]2C1 104928149 AGHQXRJHVSCOGU-VHSXEESVSA-N 172.227 2.320 0 40 AEAB ON=Cc1cccc(Cl)c1F 257351395 DVVQELKQJJTHIY-UHFFFAOYSA-N 173.574 2.287 0 40 AEAB Cc1ccc(C[S@](C)(=N)=O)cc1 1565504771 FCYXDNNCRYDLPW-GFCCVEGCSA-N 183.276 2.172 0 40 AEAB CCC(=O)Nc1ccc(Cl)cn1 373623 ZOCIXFFHNSOISL-UHFFFAOYSA-N 184.626 2.084 0 40 AEAB CCOc1nc2ccccc2nc1C 499575 GUVXGMMQEWHKRA-UHFFFAOYSA-N 188.230 2.337 0 40 AEAB COC(=O)Nc1ccc(C(C)=O)cc1 1724861 DQFHKHFFKZUKEP-UHFFFAOYSA-N 193.202 2.068 0 40 AEAB C[C@H](O)CO[C@@H](C)c1ccccc1 1729709 SGIMSNMXCMANKD-UWVGGRQHSA-N 180.247 2.145 0 40 AEAB CCC(=O)N[C@H]1CCCC[C@H]1C 12874431 XXVYEDZSAAYAMV-BDAKNGLRSA-N 169.268 2.091 0 40 AEAB O=C(/C=C\c1ccccc1)n1ccnc1 13542099 XVGXMXZUJNAGFZ-SREVYHEPSA-N 198.225 2.237 0 40 AEAB Fc1cncc(C(F)(F)F)c1F 16159826 WPDAEJXTZLXRDO-UHFFFAOYSA-N 183.079 2.379 0 40 AEAB CC(=O)[C@@H]1C[C@H]1c1ccsc1 34973131 WNKJETIIERNVMD-IUCAKERBSA-N 166.245 2.441 0 40 AEAB Cc1cc(F)cc(/C=C/C(=O)O)c1 38529577 XLGAHYZRMKKCRV-NSCUHMNNSA-N 180.178 2.232 0 40 AEAB O=C(O)C/C=C/c1ccc(F)cc1 38760853 QAGIVIOMWOTHEP-OWOJBTEDSA-N 180.178 2.314 0 40 AEAB in-vitro NC1[C@H]2CC[C@@H]1Cc1ccccc1C2 39374909 YCLLIDPFIZIHBB-FUNVUKJBSA-N 187.286 2.139 0 40 AEAB Cc1ncccc1-c1cccnc1 47214293 RUFVLHIZFYGZBK-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB CNC[C@H]1C[C@H]1c1ccsc1 54588321 AHJODIBMVKYYTI-BDAKNGLRSA-N 167.277 2.071 0 40 AEAB CCCNc1cc(C)c([C@@H](C)N)cn1 72223213 PDSDTRBVCGSFEM-SECBINFHSA-N 193.294 2.232 0 40 AEAB CC(C)c1cnccc1C=O 82408611 VYBPAJLXYIWGAI-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB Cc1cncc2cccc(C(=O)O)c12 82769950 ZZHZGKPDZYMQRG-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB CCCNC[C@H]1CCCCN1C(C)C 84583127 FFRJYGJRUCJCLY-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB CCCCc1ccc(C(=O)O)n1C 226026381 TYTPHUZNDZVARX-UHFFFAOYSA-N 181.235 2.066 0 40 AEAB F[C@@H]1CCC[C@H]1Nc1nccs1 585385929 LETVUIGJZVFTDI-RNFRBKRXSA-N 186.255 2.446 0 40 AEAB CC[C@H](C)OC(=O)OCC(F)F 1083809123 JCEJJWABIZWRGL-YFKPBYRVSA-N 182.166 2.203 0 40 AEAB COP(OC)C(=O)c1ccccc1 3847130 DBGPDAOMUYKETF-UHFFFAOYSA-N 198.158 2.432 0 40 AEAB C[C@]1(O)Cc2cccc(Cl)c21 3848008 DZRZXHWANXITLM-VIFPVBQESA-N 168.623 2.104 0 40 AEAB O[C@@H]1CCCC12CCCC2 4900865 HQZIAZCARGNEME-MRVPVSSYSA-N 140.226 2.092 0 40 AEAB FC(F)(F)CNCc1cccs1 19502962 UQGHRPYWDIEEQS-UHFFFAOYSA-N 195.209 2.400 0 40 AEAB in-vitro COc1ccccc1[C@H]1C[C@H]1[C@@H](C)O 20392007 QZIMTWPCOQXIKJ-DVVUODLYSA-N 192.258 2.180 0 40 AEAB C[C@H]1CCC[C@H](NC2CC2)C1 21956797 CMLXXGUQXTZGFC-WPRPVWTQSA-N 153.269 2.317 0 40 AEAB CCOc1cncc(Cl)c1 21981998 VWXAKQBUPQHGBY-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB CC1(c2ccccc2)CCNCC1 33607505 WMZXPOYYJULZMD-UHFFFAOYSA-N 175.275 2.328 0 40 AEAB in-vitro COC(=O)[C@@H]1CC[C@@H](C)C1(C)C 34108032 VLHLJXQEGYPCDF-SFYZADRCSA-N 170.252 2.232 0 40 AEAB COc1ccc([C@H](C)O)cc1Cl 36156512 NVMUIQOGSCVYJM-LURJTMIESA-N 186.638 2.402 0 40 AEAB in-vitro C[C@H](CN)c1ccc(F)cc1F 37245817 CYNSQWDKXKQAFJ-ZCFIWIBFSA-N 171.190 2.027 0 40 AEAB in-vitro CCC(CC)c1cc(C(=O)O)on1 51690272 BJZAJUUOXHSEEN-UHFFFAOYSA-N 183.207 2.276 0 40 AEAB in-vitro CCC(=O)c1ccc(COC)cc1 95740340 IUEKJKUQHOZGMT-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB CCCCCN(C)c1nc(N)cs1 103694446 NVHPBWSCLHYMMY-UHFFFAOYSA-N 199.323 2.352 0 40 AEAB OC[C@H]1CC[C@H](C(F)(F)F)CC1 116390077 DYUAPKHFRXRMTL-KNVOCYPGSA-N 182.185 2.347 0 40 AEAB CC[C@@H](C)c1c(N)ncnc1Cl 225311439 VSTYHZPRBZJVIV-RXMQYKEDSA-N 185.658 2.226 0 40 AEAB c1c[n+](CCC2CCCCC2)ccn1 1595949 XARSVCICFCMLSD-UHFFFAOYSA-N 191.298 2.340 0 40 AEAB CNC[C@@H](O)[C@]1(C)CC[C@@H](C)C1(C)C 3846189 GNYKHQJGTQHNQT-FOGDFJRCSA-N 199.338 2.029 0 40 AEAB c1cncc(-c2nccs2)c1 13607066 WPCSNGBKVXKBPU-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB in-vitro CC(C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 16957768 UGPMWMKPQONUHI-AOOOYVTPSA-N 183.295 2.147 0 40 AEAB O=C(O)CSC1CCCCC1 20160548 FBBVJXMXGVHARA-UHFFFAOYSA-N 174.265 2.137 0 40 AEAB CNC1[C@H](C)CCC[C@H]1C 22150040 BWVAXYOVGQELNQ-HTQZYQBOSA-N 141.258 2.031 0 40 AEAB in-vitro C[C@@H]1CN[C@H]2CCCC[C@H]2C1 34581462 GIYKGPCCXLXYND-GUBZILKMSA-N 153.269 2.175 0 40 AEAB C[C@@H]1CN[C@H](C)[C@H](c2ccccc2)O1 36986418 FZEIVUHEODGHML-CKYFFXLPSA-N 191.274 2.125 0 40 AEAB in-vitro CC[C@H](NC1CCN(C)CC1)C(C)C 37256108 QYDJCJJUXZVZMH-LBPRGKRZSA-N 198.354 2.105 0 40 AEAB Cc1ccc(F)cc1/C=C/C(=O)O 39712905 ZQEGKXOSJLYEHN-HWKANZROSA-N 180.178 2.232 0 40 AEAB CC[C@H](N)c1c(F)cccc1F 39952097 VSRWGHCFBHPUAU-QMMMGPOBSA-N 171.190 2.375 0 40 AEAB CCc1nc(C)c(C(C)=O)s1 40435501 LEIFXYKPCKGAQW-UHFFFAOYSA-N 169.249 2.217 0 40 AEAB in-vitro Cc1ccc(F)c(/C=C/C(=O)O)c1F 44201159 OISDOWPKBNCSGM-HWKANZROSA-N 198.168 2.371 0 40 AEAB Cc1cc(C)c2c(c1)CC2 68568827 FYKFPXJMDYMOGR-UHFFFAOYSA-N 132.206 2.402 0 40 AEAB COc1cccc2sc(C=O)nc12 82388276 GXQJVWWHGVMOCW-UHFFFAOYSA-N 193.227 2.117 0 40 AEAB COc1ccnc(C(F)(F)F)c1 85217566 SIEFLGNRQSDDTM-UHFFFAOYSA-N 177.125 2.109 0 40 AEAB CC(C)[C@@H]1CNCCC12CCOCC2 86193343 JDRZZELGXYECEP-NSHDSACASA-N 197.322 2.049 0 40 AEAB CCOC(=O)C1(CC)CCC(=O)CC1 91368996 DHQTYJFKOHBZOM-UHFFFAOYSA-N 198.262 2.089 0 40 AEAB Clc1cccc2c1CCCNC2 96515824 UETXDCGFHUWWJG-UHFFFAOYSA-N 181.666 2.376 0 40 AEAB Cc1[nH]c(=S)n2ccccc12 149028298 DSAFMUYLYYLLLU-UHFFFAOYSA-N 164.233 2.305 0 40 AEAB Cc1nnc2cc3ccccc3cn12 1575866 HYSVHICAIONXJE-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB CCCC[C@H](N)[C@H](O)c1ccccc1 1706268 AHXZVAIUUQKGJE-NWDGAFQWSA-N 193.290 2.238 0 40 AEAB Cc1ccc(C=O)c(C)c1F 2540286 URYIONJXXXXOCG-UHFFFAOYSA-N 152.168 2.255 0 40 AEAB C[C@H](N)CCc1cccs1 11631300 MIHAZAIACBAVCI-ZETCQYMHSA-N 155.266 2.028 0 40 AEAB Cc1ccc(C(=O)NCC(C)C)s1 12916905 WHELBRPXLZAWFO-UHFFFAOYSA-N 197.303 2.442 0 40 AEAB NC(=O)c1ccc2c(c1)-c1ccccc1-2 15020909 QSBZKDBKJJYXAB-UHFFFAOYSA-N 195.221 2.433 0 40 AEAB CC1(C)C[C@@H](N)c2cc(F)ccc2O1 21987213 LLWCBPNSRBRTGN-SECBINFHSA-N 195.237 2.387 0 40 AEAB O=C1CC[C@@H](OCc2ccccc2)C1 34411056 JUSLILFQZMQLMA-GFCCVEGCSA-N 190.242 2.325 0 40 AEAB COc1ccc([C@H]2C[C@H]2[C@H](C)N)cc1 36056692 JPCICFQEDATLIX-KPXOXKRLSA-N 191.274 2.146 0 40 AEAB Fc1cccc(C(F)F)n1 39050467 TWYOANJAACUDQE-UHFFFAOYSA-N 147.099 2.158 0 40 AEAB in-vitro C[C@H](C(=O)O)c1cccc(F)c1 39220623 XHPMSYWCKADLPJ-LURJTMIESA-N 168.167 2.014 0 40 AEAB in-vitro CC[C@@H](C)C[C@H]1CCCNC1 42784213 RXLJWPBJOMNYEM-NXEZZACHSA-N 155.285 2.422 0 40 AEAB NCc1cc(C2CC2)ccc1F 52886447 LIPMVQGETXGBLZ-UHFFFAOYSA-N 165.211 2.162 0 40 AEAB in-vitro O=C(O)c1[nH]ccc1-c1cccs1 74248356 DYSZKZZEXKKFSM-UHFFFAOYSA-N 193.227 2.441 0 40 AEAB Cc1cc(N)c2ccsc2n1 75546262 CWBYBUBMBIXYGM-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB in-vitro CC(=O)OC1=CC[C@@H]2C[C@@H]1C2(C)C 100697160 NDZMNXNMVVXBAF-BDAKNGLRSA-N 180.247 2.499 0 40 AEAB CC(C)(C)c1cnc(Cl)nc1 107457655 OBSLSAJMLLZECF-UHFFFAOYSA-N 170.643 2.428 0 40 AEAB CC(C)(C)N1C[C@@H]2CC=C(O)[C@H]2C1 521824918 YNYIXZPHSFSVEH-IUCAKERBSA-N 181.279 2.179 0 40 AEAB CC(=O)c1c(C(C)=O)c(C)n(C)c1C 93397 GFSFNFOZTKTTEK-UHFFFAOYSA-N 193.246 2.047 0 40 AEAB c1c[nH]c(-c2ccc[nH]2)c1 1581224 ULUNQYODBKLBOE-UHFFFAOYSA-N 132.166 2.010 0 40 AEAB in-vitro CCCCCC[C@H](O)C[C@@H](C)O 1696982 AMJXRWSHIASCAM-ZJUUUORDSA-N 174.284 2.089 0 40 AEAB C[C@]1(Cl)CCCCC1=O 5540897 IDRWHLQDVSLCBJ-ZETCQYMHSA-N 146.617 2.127 0 40 AEAB O=Cc1cccn1CC1CCC1 35431220 OPLGHVOMUIGEQL-UHFFFAOYSA-N 163.220 2.101 0 40 AEAB C=CC(=O)Nc1cc(F)cc(F)c1 36334133 GEWSUIBJGONZMO-UHFFFAOYSA-N 183.157 2.089 0 40 AEAB in-vitro O[C@H]1CCCCC[C@H]1N1CCCCC1 40488484 MBQOZOVWEOSXAT-NEPJUHHUSA-N 197.322 2.166 0 40 AEAB Cc1cc2c(o1)C(C)(C)C[C@H]2N 57347080 XNHPZOUELLZHKQ-MRVPVSSYSA-N 165.236 2.269 0 40 AEAB COc1ccc([C@@H]2C[C@@H]2[C@H](C)N)cc1 108019031 JPCICFQEDATLIX-AXTRIDKLSA-N 191.274 2.146 0 40 AEAB CCCCNCc1ccc(C)n1C 226018881 MFAHBZPEHQGWTB-UHFFFAOYSA-N 180.295 2.223 0 40 AEAB CCC(=O)NCc1ccc(C)cc1 362353 NXEHUVBLMTVJGJ-UHFFFAOYSA-N 177.247 2.021 0 40 AEAB CC(=O)OCCc1ccccc1Cl 1597161 BHGXKVWFDGTTNP-UHFFFAOYSA-N 198.649 2.446 0 40 AEAB C[C@H]1C[C@H]1C(=O)Nc1ccccc1 12975036 BCXSTAHNWKWQEX-WCBMZHEXSA-N 175.231 2.281 0 40 AEAB CC[C@H]1CC[C@@H]2C[C@@H]2C1=O 18910235 YPJJVHQFKKKUJI-RNJXMRFFSA-N 138.210 2.012 0 40 AEAB CCC[C@H](C)[C@@H]1CCCN1 20251809 IXCHPPILTWOTIC-IUCAKERBSA-N 141.258 2.175 0 40 AEAB in-vitro O=C(O)/C=C/c1cccc2[nH]ccc12 21984026 RJBBQOCJVSLAMB-SNAWJCMRSA-N 187.198 2.266 0 40 AEAB CCOc1cccc(/C=C\C(=O)O)c1 33376859 DOEYODSOYOGJQH-SREVYHEPSA-N 192.214 2.183 0 40 AEAB C[C@H]1CC(=O)Nc2ccccc21 33798383 GTTFYSJDNZFRLZ-ZETCQYMHSA-N 161.204 2.132 0 40 AEAB in-vitro CNc1c(C)cc(O)cc1C 34064863 XIKYMZVOSLTMLK-UHFFFAOYSA-N 151.209 2.051 0 40 AEAB O=C1C[C@@H](c2ccccc2)CCO1 34567606 ONMHULVUDDUGQF-JTQLQIEISA-N 176.215 2.107 0 40 AEAB O=c1cc[nH]c2c(F)ccc(Cl)c12 35731125 UMXSBGQMPILWKR-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB CCc1nc2c(s1)C(=O)CCC2 50329657 PGYPJBVYLUZTEI-UHFFFAOYSA-N 181.260 2.225 0 40 AEAB in-vitro CC(C)CNc1ncccc1F 54700472 CUUNINNTZYOTGH-UHFFFAOYSA-N 168.215 2.289 0 40 AEAB CCOCC(Cl)(Cl)Cl 60256799 KVKBJTBZITVMMW-UHFFFAOYSA-N 177.458 2.393 0 40 AEAB C[C@H](NN)c1ccc(F)cc1Cl 70559684 QSHDKUUIJJGXCP-YFKPBYRVSA-N 188.633 2.003 0 40 AEAB Cc1ccccc1-c1nc(CO)co1 82088139 HDQIBOILSFYROR-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB Cc1ccc(CC(C)(C)O)s1 84331886 CUSKITVVWQLYEO-UHFFFAOYSA-N 170.277 2.370 0 40 AEAB Cc1c(C(=O)O)oc2c1CCCC2 85399140 XHJOVJKITWYUQK-UHFFFAOYSA-N 180.203 2.165 0 40 AEAB N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1 86249366 XTUXGVWPTSFKFT-ZJUUUORDSA-N 197.665 2.129 0 40 AEAB Cc1cccc(Cl)c1O 164375 YPNZJHFXFVLXSE-UHFFFAOYSA-N 142.585 2.354 0 40 AEAB CC1C[C@H](C)N(C)[C@@H](C)C1 1585578 HGOBOOSDBONHTB-IUCAKERBSA-N 141.258 2.125 0 40 AEAB CCCCn1cccc1 1586748 IIYSNNBEZBAQCQ-UHFFFAOYSA-N 123.199 2.288 0 40 AEAB COc1cc2cc(C)[nH]c2cc1OC 1686249 ZMMVNMYKBFCJDA-UHFFFAOYSA-N 191.230 2.494 0 40 AEAB CCCCC[C@@H](C)CO 1699906 QZESEQBMSFFHRY-MRVPVSSYSA-N 130.231 2.195 0 40 AEAB in-vitro CCC(=O)OC[C@H]1C[C@@H]2C=C[C@H]1C2 4803454 SUZLEUJZPDELFR-KXUCPTDWSA-N 180.247 2.152 0 40 AEAB CCCCOC(C)C 5821431 GPDFVOVLOXMSBT-UHFFFAOYSA-N 116.204 2.212 0 40 AEAB N[C@H](Cc1ccccc1)c1ccccn1 33966291 UVVZCVILTRYDBS-GFCCVEGCSA-N 198.269 2.324 0 40 AEAB Cn1cc(-c2ccccc2)cn1 34127735 DFMTZSKRSKATQR-UHFFFAOYSA-N 158.204 2.087 0 40 AEAB CC1(C)CCC[C@@](C)(N)C1 34413802 QTXWDXKTMLBHIW-SECBINFHSA-N 141.258 2.304 0 40 AEAB c1ccc2nc(NC3CC3)cnc2c1 40047087 HCKBJVOISDQKAE-UHFFFAOYSA-N 185.230 2.204 0 40 AEAB Cc1cccc([C@H](C)CN)c1 41046990 HAAKRJFFUVWYAE-SECBINFHSA-N 149.237 2.057 0 40 AEAB in-vitro Cc1ccsc1[C@@H](C)O 42731032 GBOQHKONOPQNPU-ZCFIWIBFSA-N 142.223 2.110 0 40 AEAB NCC1(c2ccc(N)cc2)CCCC1 71478629 STZFNKUSYMNOHM-UHFFFAOYSA-N 190.290 2.039 0 40 AEAB Cc1cccc2c1NCCC[C@H]2N 91368669 GXBZHEKHRJPZQE-SNVBAGLBSA-N 176.263 2.201 0 40 AEAB O=C1CSc2c(F)cccc21 107404219 MUFPWILSPRCLFY-UHFFFAOYSA-N 168.192 2.114 0 40 AEAB NCCc1cccc2ccc(O)cc12 108267655 ZXZAVAINGDXZPV-UHFFFAOYSA-N 187.242 2.047 0 40 AEAB in-vitro CCOC(=O)[C@H]1CCCSCC1 259903603 XWXVBHDJEGLHBZ-QMMMGPOBSA-N 188.292 2.083 0 40 AEAB CCOc1nnc(C)c2ccccc12 334604 HQRPEKLFVKTMCX-UHFFFAOYSA-N 188.230 2.337 0 40 AEAB Fc1ccc(Oc2cnns2)cc1 1388230 SYOYLTZNAWXGMP-UHFFFAOYSA-N 196.206 2.470 0 40 AEAB CC1(C)[C@H]2CC[C@H](CN)[C@@H]1C2 2242638 SYJBFPCQIJQYNV-VGMNWLOBSA-N 153.269 2.017 0 40 AEAB Cn1c(Cl)c(CN)c2ccccc21 4639110 ZLELXGXXUXFVNX-UHFFFAOYSA-N 194.665 2.290 0 40 AEAB O=Cc1csc(-c2ccncc2)n1 19723121 UWLRZQDSOIGSKX-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro Cc1ccc(F)cc1NC(=O)C1CC1 19935157 XXFQVIYVNZVMKU-UHFFFAOYSA-N 193.221 2.483 0 40 AEAB OCc1c(Cl)ccc(F)c1F 21985433 QOCZAGKTHBSPMS-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB in-vitro ON[C@@H](c1ccccc1)C1CC1 35572170 QBWHVNIHINKZRF-JTQLQIEISA-N 163.220 2.117 0 40 AEAB CC(C)CSCCCCN 35721860 GAUBFTFOBIDMAR-UHFFFAOYSA-N 161.314 2.115 0 40 AEAB CCOC(=N)CC(C)C 37928005 QDXFCTKMSDJGHH-UHFFFAOYSA-N 129.203 2.046 0 40 AEAB ONCc1ccc(Cl)cc1Cl 39298742 YUOKZXVJSSKAHJ-UHFFFAOYSA-N 192.045 2.472 0 40 AEAB CNC[C@H](C)Cc1ccc(OC)cc1 52975830 ZCJHOACFSSVEOI-SNVBAGLBSA-N 193.290 2.093 0 40 AEAB in-vitro COc1cccc2[nH]cc(C(C)=O)c12 60293667 RESASAWFRNZNAI-UHFFFAOYSA-N 189.214 2.379 0 40 AEAB COc1cccc(F)c1[C@H]1CCCN1 72201674 URUJGNNLGRJZBR-SECBINFHSA-N 195.237 2.259 0 40 AEAB CC(C)(O)Cc1ccc(F)c(F)c1 78519617 ZHJNDDKGFIIIST-UHFFFAOYSA-N 186.201 2.278 0 40 AEAB CCOc1ccncc1Cl 79007064 QGODDTAVWQDCTN-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB CCN1CCO[C@@H]1c1ccc(C)cc1 90459653 GQUJNOOLIKXMSL-GFCCVEGCSA-N 191.274 2.346 0 40 AEAB CC1CC(COc2ccc(N)cn2)C1 95093855 PSAHEJPQFQDNFX-UHFFFAOYSA-N 192.262 2.089 0 40 AEAB C[C@H]1CC[C@H]1COc1ncccc1N 96526348 INMYZQIUPCKCHW-IUCAKERBSA-N 192.262 2.089 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2 100004673 DSSYKIVIOFKYAU-GMSGAONNSA-N 152.237 2.402 0 40 AEAB in-man Cc1n[nH]c(C)c1-c1ccco1 197319930 QTBALFYLOKTEFQ-UHFFFAOYSA-N 162.192 2.287 0 40 AEAB CCCC[C@@H]1C[C@@H](OC(C)C)CN1 217855956 HTJGPNSRBQDNTF-GHMZBOCLSA-N 185.311 2.332 0 40 AEAB CC(C)Cc1coc([C@@H]2CCCN2)n1 257840212 BKVAXZAFOTUASM-JTQLQIEISA-N 194.278 2.298 0 40 AEAB O=c1c2c(oc3ccccc13)CCC2 384009 CJNJFVAQGXBEML-UHFFFAOYSA-N 186.210 2.282 0 40 AEAB CCCCCC[C@@H](C)NC[C@@H](C)O 1717252 DISHBGSVLCFKEG-GHMZBOCLSA-N 187.327 2.316 0 40 AEAB C[n+]1ccccc1[C@H](F)C(F)(F)F 3167789 BWMPBVLRZHIEKH-ZETCQYMHSA-N 194.151 2.084 0 40 AEAB CC/C=C/CC[C@H](C)O 5761907 LZHHQGKEJNRBAZ-ZJELKQJVSA-N 128.215 2.114 0 40 AEAB in-vitro Cc1ccc(N)c(OCC(F)F)c1 12396563 KITGCSTVXNYZJP-UHFFFAOYSA-N 187.189 2.221 0 40 AEAB Nc1ccc(OC(F)F)c(F)c1 36379453 DOGBVIAOAPGSKZ-UHFFFAOYSA-N 177.125 2.009 0 40 AEAB in-vitro O=C(c1ccccc1)[C@@H]1CCCO1 36404404 IVUBVBNAIATXMS-JTQLQIEISA-N 176.215 2.048 0 40 AEAB Br/C=C/c1cccnc1 39120764 LUVYLLVAFIGFFX-ONEGZZNKSA-N 184.036 2.447 0 40 AEAB Cc1ccnc(NCC(C)C)c1 42244043 DEKGVLFQMXDQNR-UHFFFAOYSA-N 164.252 2.458 0 40 AEAB COc1cccc(-c2cccnc2)n1 47214163 ZQLPJEWNYQZNSW-UHFFFAOYSA-N 186.214 2.152 0 40 AEAB CCO[C@H](CNC)c1ccccc1F 50482184 QDTFNFMUBXKSHY-LLVKDONJSA-N 197.253 2.123 0 40 AEAB N[C@@H](CC1CCCC1)c1ncccn1 53820581 QRFMJIWTYOQQOK-JTQLQIEISA-N 191.278 2.057 0 40 AEAB Cc1c(F)cc(F)c(C(=O)O)c1F 59899153 SMHAFRPFOFMDIW-UHFFFAOYSA-N 190.120 2.111 0 40 AEAB CCOc1ccc(F)cc1[C@@H](C)O 71464772 KHFZHSUGVWGZMW-SSDOTTSWSA-N 184.210 2.278 0 40 AEAB C/C(Cl)=C\Cl 78366677 PPKPKFIWDXDAGC-NSCUHMNNSA-N 110.971 2.325 0 40 AEAB in-vitro Cc1cc(C)c2cc(F)c(=O)[nH]c2c1 90376378 LBLYWPUUEYIGFD-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1ccc(F)cc1 245228847 HDAPNNIUBGXYGN-SWPVVBRQSA-N 180.222 2.310 0 40 AEAB C[C@H](F)COC(=O)OC(C)(C)C 1083809748 COADIXGLKQJLNT-LURJTMIESA-N 178.203 2.296 0 40 AEAB CSCc1nc2ccccc2[nH]1 560919 ZBACAMAWTADQGO-UHFFFAOYSA-N 178.260 2.426 0 40 AEAB CC(=O)Nc1ccc(C(C)C)cc1N 1578195 HCLXHVLGKIOISW-UHFFFAOYSA-N 192.262 2.351 0 40 AEAB CCCCCNC(=O)CCC 1597739 FXLPZZFKRQDGQW-UHFFFAOYSA-N 157.257 2.093 0 40 AEAB in-vitro CC(C)n1cnc2c(=S)nc[nH]c21 1691075 WTCXEFRFVUGSIS-UHFFFAOYSA-N 194.263 2.070 0 40 AEAB O=c1ccc2ccccc2s1 16525779 MDYPJPPXVOPUNX-UHFFFAOYSA-N 162.213 2.262 0 40 AEAB CCCCCCNCCCOC 19738582 AEWAXCURVTXPCW-UHFFFAOYSA-N 173.300 2.193 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1ccccc1 20594631 VDXNKYRHOGJFPI-INTQDDNPSA-N 161.248 2.137 0 40 AEAB in-vitro CC[C@H](CO)N[C@@H](C)C1CCCCC1 37238557 DOHZDLAMTALOCE-CMPLNLGQSA-N 199.338 2.316 0 40 AEAB CC(C)CCOCC[C@H]1CCCNC1 42771712 FURAEKKJNVYFPH-GFCCVEGCSA-N 199.338 2.439 0 40 AEAB CC(C)(C)c1ccccc1CO 57935523 QYUGGQFEZYGJPG-UHFFFAOYSA-N 164.248 2.476 0 40 AEAB in-vitro NCc1ccc(Nc2ccccc2)nc1 71507898 YPSBZCOIXKHCPH-UHFFFAOYSA-N 199.257 2.284 0 40 AEAB F[C@@H]1CCCC[C@H]1NC1CC1 72210145 YETLYOJUAKFJSN-RKDXNWHRSA-N 157.232 2.019 0 40 AEAB Clc1ncccc1C1=NCCC1 72211484 VQDAUPNDLVBQTN-UHFFFAOYSA-N 180.638 2.318 0 40 AEAB CC(C)(C)c1ccc(C=O)nc1 90669251 PGCAICQUZZLERV-UHFFFAOYSA-N 163.220 2.192 0 40 AEAB CC(C)[C@@H]1COC(=O)[C@@H]1C(C)C 95949863 WGLYDASREZRSJZ-DTWKUNHWSA-N 170.252 2.088 0 40 AEAB CCCCN1CCC[C@H]1CCCNC 218328897 GLNNFNWFEMEDBH-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB CC(C)(C)C(=O)[C@H](O)c1ccccc1 1670912 OMCHIZWOLPZRHK-SNVBAGLBSA-N 192.258 2.335 0 40 AEAB COC(=O)C=C1CCCCCC1 2244218 BQKJZAQJFOUASE-UHFFFAOYSA-N 168.236 2.440 0 40 AEAB CCC[C@@H]1CCCC1=O 6946023 PFUCFFRQJFQQHE-SSDOTTSWSA-N 126.199 2.156 0 40 AEAB in-vitro CC[C@@H](O)c1nc2ccccc2[nH]1 8025686 VWVCKMRVMBKZSZ-SECBINFHSA-N 176.219 2.006 0 40 AEAB in-vitro CC(C)(C)c1csc(NC#N)n1 16323314 ONJQYCBRUGDDKV-UHFFFAOYSA-N 181.264 2.334 0 40 AEAB CC[C@H](C(=O)O)c1ccccc1OC 19726412 WRALPBWCJLQNJW-QMMMGPOBSA-N 194.230 2.273 0 40 AEAB Cc1ccccc1NC[C@H]1CCOC1 19965089 AXBOHYHUJAOAGP-LLVKDONJSA-N 191.274 2.443 0 40 AEAB O=C1C[C@@H]2C[C@H]1c1ccccc12 32137349 MMDLBADSUSAPKF-XVKPBYJWSA-N 158.200 2.230 0 40 AEAB Cc1nnc2ccccc2c1C 32197210 FNBCNZVYOVGSRD-UHFFFAOYSA-N 158.204 2.247 0 40 AEAB Cc1cc(C(=O)NCC(C)C)c(C)o1 32666618 GPGWXTYZJKEPLY-UHFFFAOYSA-N 195.262 2.282 0 40 AEAB Nc1cccc(-c2ccc(F)cc2)n1 38069010 ICOZOZXWIUMHAP-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB Cc1cc(CN2CCC[C@@H](C)C2)on1 40013567 SUOJFBJOAUTTOI-SECBINFHSA-N 194.278 2.215 0 40 AEAB O=C(c1ccccc1)C1CCOCC1 61671160 GLRSKPCBJZOJGG-UHFFFAOYSA-N 190.242 2.296 0 40 AEAB in-vitro C[C@@H](NN)c1ccc(F)cc1Cl 70559685 QSHDKUUIJJGXCP-RXMQYKEDSA-N 188.633 2.003 0 40 AEAB O=CN1CCCC[C@@H]1c1ccsc1 72221707 SZXDTDFSNNYWOK-SNVBAGLBSA-N 195.287 2.432 0 40 AEAB Cc1cc(C(F)(F)F)ccc1CN 91301570 VMJKHBXPGXRDHD-UHFFFAOYSA-N 189.180 2.473 0 40 AEAB in-vitro C[C@]12CO[C@H]3C[C@@H]1CC[C@]32C 169797184 YYHDKTIFENWCAS-QEYWKRMJSA-N 152.237 2.212 0 40 AEAB Cc1ccnc(Cl)c1[C@H](C)N 225780103 MAWKEBJGNHQICV-LURJTMIESA-N 170.643 2.063 0 40 AEAB CC[C@H](C)n1nccc1COC 408715287 AOIWELVNANKJLV-QMMMGPOBSA-N 168.240 2.001 0 40 AEAB CC1=CC[C@H](C2OCCO2)CC1 493983 AFEQYBMEZSFBMM-VIFPVBQESA-N 168.236 2.106 0 40 AEAB C[C@H]1CCO[C@@H](Cc2ccccc2)O1 1622036 BKOLAFYRIGGULV-CMPLNLGQSA-N 192.258 2.381 0 40 AEAB CCCCC(=O)Nc1ccccc1N 8703388 OJPUMSJVKOFUNJ-UHFFFAOYSA-N 192.262 2.398 0 40 AEAB Cc1ccccc1[C@H]1C[C@H]1[C@@H](C)N 20392108 PENZOSOLHRPJDU-ADEWGFFLSA-N 175.275 2.446 0 40 AEAB COC(=O)c1cc2cc(C)ccc2[nH]1 22863492 WMYBSXNKEVGXGX-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB C[C@@H]1C[C@@H](C)CN(C(=O)C2CCC2)C1 33023845 VZEOOKGIMZMUPT-NXEZZACHSA-N 195.306 2.291 0 40 AEAB c1cc(-c2csnn2)cs1 34514321 DXVHRNGCALRBOU-UHFFFAOYSA-N 168.246 2.267 0 40 AEAB Cc1cc(C)cc([C@H]2C[C@@H]2CN)c1 54588255 ZKURLBGWPAWODG-VXGBXAGGSA-N 175.275 2.366 0 40 AEAB CC(=O)N1CCCc2cc(C)ccc21 70218382 XIXZGBIBIPFBEJ-UHFFFAOYSA-N 189.258 2.294 0 40 AEAB Fc1ccc(C[C@H]2CCNC2)cc1F 70627811 SIHLEGCLLWTHJC-SECBINFHSA-N 197.228 2.117 0 40 AEAB in-vitro Brc1ncc2ccccn12 72119067 BLUUZMVCNDSPJL-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB NC1(c2ccccc2OC(F)F)CC1 72206793 WHUUOXCRLYCRJQ-UHFFFAOYSA-N 199.200 2.236 0 40 AEAB CCCNc1ccc([C@@H](C)O)c(C)n1 72224250 KBRBGCKBYIDOER-SECBINFHSA-N 194.278 2.265 0 40 AEAB CC(=O)c1cc(F)c(N)c(Cl)c1 75578107 KVTOOEQSGVGZEB-UHFFFAOYSA-N 187.601 2.264 0 40 AEAB Cc1ccc2[nH]c3c(c2c1)CC[C@@H]3N 82392123 JMYXAMYQWGWWJJ-JTQLQIEISA-N 186.258 2.422 0 40 AEAB Cc1cc([C@H]2CCNC2)cs1 95883877 SGJNNRKQCVSHNB-QMMMGPOBSA-N 167.277 2.133 0 40 AEAB in-vitro CCN1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825941 WIOQZWZXRPTPGU-BDAKNGLRSA-N 178.279 2.342 0 40 AEAB O[C@@H](Cn1cccc1)c1ccccc1 1301185 VKUWAHLHOKWNPW-LBPRGKRZSA-N 187.242 2.222 0 40 AEAB C1CC1CC1CC1 2528231 LLVRMRMMZQPDAK-UHFFFAOYSA-N 96.173 2.197 0 40 AEAB Cc1cccc(NCc2cccnc2)n1 37670614 JQHRSOORFKEWGA-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB NC1(c2cccs2)CCCC1 40237603 OGMATICXITUGFG-UHFFFAOYSA-N 167.277 2.476 0 40 AEAB c1ccc(CS[C@H]2CCNC2)cc1 51783939 JDWVEMOZJDTHCU-NSHDSACASA-N 193.315 2.282 0 40 AEAB C/C(=C\C(C)(C)C)C(=O)O 75528828 WLWUSHPRMWJNAR-AATRIKPKSA-N 142.198 2.063 0 40 AEAB in-vitro CC[C@H]1Oc2cc(F)cc(F)c2C1=O 82759590 SHYXFXRFOPCMBI-SSDOTTSWSA-N 198.168 2.319 0 40 AEAB Cc1c(N)ccc(F)c1Cl 96304873 HEXGOINVMAFQFQ-UHFFFAOYSA-N 159.591 2.370 0 40 AEAB C[17O]P(=[17O])([17O]C)C(=[17O])C(C)(C)C 100358887 ILVIYRLLZTXZQL-JQXHBQSKSA-N 198.168 2.045 0 40 AEAB C[C@H]1C(C)(C)[C@@H]2CC[C@]1(N)C2 100917868 KYIZMQGZWKMNGV-XKSSXDPKSA-N 153.269 2.160 0 40 AEAB CCCC[C@H]1C[C@@H](O)CN1C(C)C 217880269 SIZFEMMXJFRNBW-WDEREUQCSA-N 185.311 2.020 0 40 AEAB CCCn1nccc1COCC(C)C 408717002 UQRQPEPXNXKLTE-UHFFFAOYSA-N 196.294 2.466 0 40 AEAB Fc1ccc(O[C@@H]2CCSC2)nc1 585653769 KOLZBQBEUXUJRU-MRVPVSSYSA-N 199.250 2.105 0 40 AEAB COCC12CCC(C(=O)O)(CC1)CC2 725240090 YEVGLQYQQQIENK-UHFFFAOYSA-N 198.262 2.058 0 40 AEAB CC[C@@H](C)C(=O)Nc1ccccc1O 365259 NMFURBJQFYOIKX-MRVPVSSYSA-N 193.246 2.377 0 40 AEAB c1ccc([C@@H]2N[C@H]2c2ccccn2)cc1 1611058 KNCKOQMZGIMLHA-STQMWFEESA-N 196.253 2.467 0 40 AEAB C[C@H]1OC2(CCCC2)O[C@@H]1C 4410250 VKTMZODNTNRDIQ-HTQZYQBOSA-N 156.225 2.081 0 40 AEAB Oc1cc(O)c2cccc(Cl)c2n1 6666008 OECNFSGXQMTYMK-UHFFFAOYSA-N 195.605 2.299 0 40 AEAB CCc1ccc(C[C@@](C)(O)CC)nc1 13209151 ZWGDBESDHFSEEL-LBPRGKRZSA-N 193.290 2.348 0 40 AEAB Cc1cn(C(C)(C)C)cc1C=O 22122295 FFMNVAFTMOIQHB-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB CCCCN1C[CH-]C=[N+](CCCC)C1 31614643 QVVFVOPHFQHDCU-UHFFFAOYSA-N 196.338 2.147 0 40 AEAB CC(=O)N1CCC[C@@H]1c1cccs1 33028504 VDUZVAPWBYNJGX-SECBINFHSA-N 195.287 2.432 0 40 AEAB CC[C@](C)(O)c1cccc(F)c1 37415639 OATBDRSSZJNKDQ-JTQLQIEISA-N 168.211 2.443 0 40 AEAB COC(=O)c1cc(C)c(OC)c(C)c1 39259628 KQIYLYQKYBDORJ-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB in-vitro CCOc1ccc(CC)cc1C=O 42784140 ZTRVVXCTNSGQQG-UHFFFAOYSA-N 178.231 2.460 0 40 AEAB CCOC(=O)Cc1ccc(C)c(F)c1 43503572 VAQBUJIVYGOEPD-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB CCN[C@@H]1CCCC[C@H]1OC(C)C 49894736 WRVDPTUDYRXYNW-GHMZBOCLSA-N 185.311 2.332 0 40 AEAB Oc1ccc(C2CCOCC2)cc1 72193152 SLRFYRHSAFXXPI-UHFFFAOYSA-N 178.231 2.286 0 40 AEAB in-vitro Cc1cc(=S)[nH]cc1[C@@H](C)O 72223783 LFJZRTDMUIKOHD-ZCFIWIBFSA-N 169.249 2.106 0 40 AEAB Cc1cc(=S)[nH]cc1[C@H](C)O 72223784 LFJZRTDMUIKOHD-LURJTMIESA-N 169.249 2.106 0 40 AEAB CNCc1ccc(NC(C)(C)C)nc1 72225842 ZNRQYPMXRWTQKP-UHFFFAOYSA-N 193.294 2.011 0 40 AEAB CC(C)n1ncc2cnc(Cl)nc21 95097366 FHLSHPPSYMWMEV-UHFFFAOYSA-N 196.641 2.061 0 40 AEAB CC(C)Oc1cc(F)ccc1O 95710608 FAILPVQEUNQJOD-UHFFFAOYSA-N 170.183 2.319 0 40 AEAB CC(C)Cn1cnc2ccc(N)cc21 95921972 SRHMJBFSZVNDEY-UHFFFAOYSA-N 189.262 2.275 0 40 AEAB Cc1cccc(N2CC=NC2=S)c1 100992342 DRJZZTUXKDSQRG-UHFFFAOYSA-N 190.271 2.171 0 40 AEAB Oc1ccc2c(c1)NCCCC2 107252244 FMQVKSLQSDAQMS-UHFFFAOYSA-N 163.220 2.140 0 40 AEAB CCOC(=O)Cc1cscc1C 150043792 WWRSIMKQLDHPGV-UHFFFAOYSA-N 184.260 2.162 0 40 AEAB Nc1ccncc1Oc1ccccc1 4796 SQYHOEIWHSFLOA-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro CCCc1cc(=S)sc(N)n1 116026 YDCLTKDZGVNKBJ-UHFFFAOYSA-N 186.305 2.407 0 40 AEAB Cc1ccccc1C(=O)NCC(C)C 304755 MXGMXFIGOFJSMS-UHFFFAOYSA-N 191.274 2.381 0 40 AEAB Cc1ccc2c(ccc3nnc(C)n32)c1 1680215 LQOXVDGYMLPQHL-UHFFFAOYSA-N 197.241 2.499 0 40 AEAB CC(=O)Cc1ccc(F)c(F)c1 2518652 MDFGSFVBTWBHLO-UHFFFAOYSA-N 170.158 2.096 0 40 AEAB O=C1CCCCc2cccc(O)c21 3589007 CMBPOXXNLJWMMA-UHFFFAOYSA-N 176.215 2.301 0 40 AEAB CCOc1ccc([C@H](C)N)cc1OC 3705645 VINGCSGMSKZRIG-QMMMGPOBSA-N 195.262 2.114 0 40 AEAB in-vitro C[C@H]1C[C@H](C)[C@H](C)[C@H](CO)C1 4403716 UDZLQNHNNJSRPL-XKNYDFJKSA-N 156.269 2.297 0 40 AEAB Cn1cccc1CNC1CCCC1 4657549 XMXUOSCHRJKXOX-UHFFFAOYSA-N 178.279 2.057 0 40 AEAB CC(C)(C)NC(=O)C1[C@H]2CCCC[C@@H]12 18090293 BGEOFAHNJMOPFL-ULKQDVFKSA-N 195.306 2.337 0 40 AEAB OCCCc1c(F)cccc1Cl 19729354 AMHLSBIWZHOZLQ-UHFFFAOYSA-N 188.629 2.404 0 40 AEAB in-vitro Cc1cccc(C[C@H](N)C2CC2)c1 32006854 UUOFPYZAPDEVGZ-LBPRGKRZSA-N 175.275 2.275 0 40 AEAB in-vitro CSc1nc(CC2CCCC2)n[nH]1 32789350 NVBGHWCEZOCHMQ-UHFFFAOYSA-N 197.307 2.259 0 40 AEAB COc1ccccc1-c1ncc[nH]1 37974133 JVCBVNUOEFLXGK-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB in-vitro CSc1ncnc2ccsc12 40017816 NOWCPGFPUOCQSF-UHFFFAOYSA-N 182.273 2.413 0 40 AEAB CCCC(=O)[C@@H]1C[C@@H](C)CCC1=O 43651505 KMCFTGKYBSWHAK-IUCAKERBSA-N 182.263 2.361 0 40 AEAB O=Cc1cc2ccnc(Cl)c2o1 82395568 LLAMGBLKMYZXPF-UHFFFAOYSA-N 181.578 2.294 0 40 AEAB Cc1c(F)ccc2ncoc12 97463383 PMXKJZJNAAXHEI-UHFFFAOYSA-N 151.140 2.275 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1ccc(F)cc1 242463659 DGSJYFZPAXUHCL-XROYCOCOSA-N 179.238 2.276 0 40 AEAB Cc1ccccc1N[C@H]1CC[C@]1(C)O 1775996303 SPEDGPSVBNFUFZ-RYUDHWBXSA-N 191.274 2.320 0 40 AEAB CC[C@]1(C)C[C@@]2(CCCNC2)CCO1 518537 YGCDDSBUNPZULH-VXGBXAGGSA-N 197.322 2.335 0 40 AEAB biogenic C=Cc1cccc(C)n1 1433314 VMWGBWNAHAUQIO-UHFFFAOYSA-N 119.167 2.033 0 40 AEAB in-vitro Cc1ccc([C@@H](C)CO)cc1 1680836 CLFDIFDNDWRHJF-VIFPVBQESA-N 150.221 2.091 0 40 AEAB endogenous,in-man CCOC(F)=C(F)F 2572592 OTKFYPFFYGHATK-UHFFFAOYSA-N 126.077 2.058 0 40 AEAB Clc1cccc([C@@H]2CNCCO2)c1 11803030 GFAWQDWBIIPABX-JTQLQIEISA-N 197.665 2.001 0 40 AEAB in-vitro CC(C)COc1ccccc1C(=O)O 12403759 SUSANQWSCSKXPF-UHFFFAOYSA-N 194.230 2.420 0 40 AEAB in-vitro OCCCCNCC[C@@H]1C=CCCC1 12403778 NVELTLDYYSDWNY-GFCCVEGCSA-N 197.322 2.095 0 40 AEAB in-vitro CCOc1ccc([C@H](C)O)cc1 12506366 GKGQWBJLOYXULB-QMMMGPOBSA-N 166.220 2.139 0 40 AEAB in-vitro CC(C)(C)[C@](C)(N)C(F)(F)F 17415117 PREDWAYVGRSSRU-LURJTMIESA-N 169.190 2.312 0 40 AEAB c1c(C2CC2)n[nH]c1C1CC1 19305928 IMRIYHZNPLWXAW-UHFFFAOYSA-N 148.209 2.165 0 40 AEAB CCc1nc(C)c([C@H](C)O)s1 44594084 WCQXPDSIATYONZ-LURJTMIESA-N 171.265 2.067 0 40 AEAB in-vitro CNC[C@@H]1C[C@H]1c1ccccc1 54588983 MSKJTQHAEVRFRN-QWRGUYRKSA-N 161.248 2.010 0 40 AEAB C[C@@H](C1CC1)N(C)C(=O)C1CCCC1 58307762 RDTIJFNEEDBBLU-VIFPVBQESA-N 195.306 2.434 0 40 AEAB C[C@H](c1ccccc1)n1cc(N)cn1 67799639 JFGCAKGDLZOKNA-SECBINFHSA-N 187.246 2.075 0 40 AEAB in-vitro OC12C[C@H]3C[C@H](C1)CC(Cl)(C3)C2 100022503 QUHCTPODJFWZRX-DKEVHCRPSA-N 186.682 2.309 0 40 AEAB O=Cc1ccc2cnn(C3CC3)c2c1 242722867 XXOQMFLRELPTRY-UHFFFAOYSA-N 186.214 2.184 0 40 AEAB CCCc1ccc(CCN)cc1 1604292 XYWGVXQTEKNATH-UHFFFAOYSA-N 163.264 2.140 0 40 AEAB O[C@@H]1OCc2cc3ccccc3cc21 1621464 CZADDOXBGTTZCA-GFCCVEGCSA-N 186.210 2.361 0 40 AEAB CCOc1ccc(N)c(OCC)c1 1848447 RNGRRIYLRPECGA-UHFFFAOYSA-N 181.235 2.066 0 40 AEAB Cc1ccc([C@@H](C)O)cc1C 2009916 WTTSQZZOTXFJJG-SECBINFHSA-N 150.221 2.357 0 40 AEAB in-vitro CCCCCC(=O)CC(=O)OCC 2169077 YGRJFGCEOYRREO-UHFFFAOYSA-N 186.251 2.089 0 40 AEAB C[C@@]1(C(=O)O)C[C@]12C[C@]2(C)C1CC1 4765230 IPEYBUVMPMYREQ-VWYCJHECSA-N 180.247 2.287 0 40 AEAB C1CC[C@@H](CC[C@H]2CCCCN2)NC1 5842140 KAFHPDAVGQAJJI-TXEJJXNPSA-N 196.338 2.051 0 40 AEAB COc1c(O)cccc1Cl 5998672 JMRPFKGSKYTUSD-UHFFFAOYSA-N 158.584 2.054 0 40 AEAB Cc1cccc(CC(C)(C)N)c1 6071562 VCGCQDQFVXCTDI-UHFFFAOYSA-N 163.264 2.275 0 40 AEAB c1ccc2c(c1)NCCN2CC1CC1 8699829 HGXGFCJGLXEFMB-UHFFFAOYSA-N 188.274 2.329 0 40 AEAB in-vitro CCn1c(CO)cc2ccccc21 9239715 BIACNUZHMJPWEH-UHFFFAOYSA-N 175.231 2.154 0 40 AEAB CC1=C(C)C[C@@H](C(=O)O)CC1 13483722 RKHBXKQTJHREJG-QMMMGPOBSA-N 154.209 2.208 0 40 AEAB OC1=NN(c2ccc(F)cc2F)CC1 14985483 LMVYCVSBOLCAJU-UHFFFAOYSA-N 198.172 2.046 0 40 AEAB C[C@H](N)[C@H]1C[C@@H]1c1ccccc1F 20391992 JURZJMPVFVQRJY-FXBDTBDDSA-N 179.238 2.276 0 40 AEAB CCCc1nsc(Cl)n1 34361494 NGNBDHJCQHROEK-UHFFFAOYSA-N 162.645 2.144 0 40 AEAB in-vitro CCC[C@H](C)NCCN1CCCCC1 42222810 VRIIEMGCKOKJQA-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CC(=O)Cc1cc(F)ccc1F 43459375 OAFMFVXEPISOBO-UHFFFAOYSA-N 170.158 2.096 0 40 AEAB CC(C)(C)[C@H]1CCC[C@@H]1N 60714268 DMYNCEDNFZBVEH-YUMQZZPRSA-N 141.258 2.160 0 40 AEAB COC(=O)[C@H]1[C@@H]2CC[C@@]1(C)C2(C)C 218260293 SKDVBEBVCJVCLK-VAOFZXAKSA-N 182.263 2.232 0 40 AEAB CCCCc1ccc(C(=O)OC)n1C 226026394 NCYSDJSOVJCCNP-UHFFFAOYSA-N 195.262 2.154 0 40 AEAB Cc1nc2ccccc2cc1O 549872 OMQWBTOTNRMKAK-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB in-vitro C[C@H]1CO[C@@](C)(Cc2ccccc2)O1 1566531 UWMOKVJOXOJKIX-CMPLNLGQSA-N 192.258 2.381 0 40 AEAB C[C@@H](N)c1nc2cc(Cl)ccc2[nH]1 11567885 CJBPHHBATSLCHJ-RXMQYKEDSA-N 195.653 2.236 0 40 AEAB Cc1cccc2c1NC(=O)C2(C)C 22001142 MWOVEBYJRFGAKQ-UHFFFAOYSA-N 175.231 2.225 0 40 AEAB in-vitro CCCCNC[C@H]1CCCN1CCC 22073438 OJMXYHBJAVUENL-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB C[C@]1(N)CCCc2ccccc21 34798147 JUIZVGNNUOJFDZ-NSHDSACASA-N 161.248 2.197 0 40 AEAB in-vitro C=CC(=O)Nc1ccc(C)cc1C 36334108 MGZDIKRUWLTATE-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB O=C(O)c1noc2cc(Cl)ccc12 71787947 NWWICAZKQSVOGE-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB in-vitro NC[C@@H](CC(=O)O)C1CCCCCC1 85114092 RLEOSWLJODDSMF-SNVBAGLBSA-N 199.294 2.006 0 40 AEAB O=C(O)c1ccc(Cl)nc1C1CC1 91301449 FZPUPGGRIJXKTC-UHFFFAOYSA-N 197.621 2.311 0 40 AEAB in-vitro Nc1ccnc(SC(F)(F)F)c1 95918413 WAOMUZFUSLPTPE-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB N[C@@]12CCC[C@@H]3C[C@@H](CC=C31)C2 100074438 KQUZWVOKRNDSPI-FXPVBKGRSA-N 163.264 2.224 0 40 AEAB c1c[nH]c(CN2CCCCC2)c1 222860085 HUXNOGURDDFLLU-UHFFFAOYSA-N 164.252 2.001 0 40 AEAB CCN[C@H](C)C(=O)c1ccccc1C 230556123 DGQUHAZEXMTKBQ-SNVBAGLBSA-N 191.274 2.176 0 40 AEAB in-vitro CC1=NN(c2ccccc2)CC1 1446471 UKJCZGTZCWPKLF-UHFFFAOYSA-N 160.220 2.273 0 40 AEAB C[C@@H](N)[C@H](C)Cc1ccccc1 1634314 JQHIKBYBXHTBMP-NXEZZACHSA-N 163.264 2.212 0 40 AEAB in-vitro CCC[C@@H](C)OCC 5838015 XFKPOLRDQWCGPV-SSDOTTSWSA-N 116.204 2.212 0 40 AEAB Fc1cc(Cl)cc2[nH]ncc12 14984002 VAMDFRHPVLKHRS-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro FC(F)(F)CNC1CCCC1 19473615 YDZJAXDALRSDQG-UHFFFAOYSA-N 167.174 2.081 0 40 AEAB in-vitro C/C=C\[C@H](CCC)C(=O)O 30731330 WTMAHJABDOHPDJ-YSCPKTQFSA-N 142.198 2.063 0 40 AEAB endogenous,world O[C@H]1CCC[C@H]1Nc1ccccc1F 37689906 AIVZWMLWAYSUHL-MNOVXSKESA-N 195.237 2.151 0 40 AEAB Clc1onc2c1CCCC2 38949076 HYPJBQWHTPQAJC-UHFFFAOYSA-N 157.600 2.207 0 40 AEAB O=Cc1ccn(-c2ccccc2)c1 48508561 BLAZTBDCCWAUMD-UHFFFAOYSA-N 171.199 2.290 0 40 AEAB in-vitro CC[C@H](N)c1ccc(SC)nc1 72225091 GVXUXFIHVAPLPH-QMMMGPOBSA-N 182.292 2.213 0 40 AEAB CC1(C)C[C@@]2(C)C[C@H]1C[C@@H]2O 102950828 QNNGNRWQCQDOMF-KHQFGBGNSA-N 154.253 2.194 0 40 AEAB NC(=S)Nc1ccc2occc2c1 1392540 VLBNEFUENGQVKN-UHFFFAOYSA-N 192.243 2.088 0 40 AEAB Cc1cc(C)c(C)c(CC(=N)N)c1C 1442846 JEVXKJYBFUQUMC-UHFFFAOYSA-N 190.290 2.399 0 40 AEAB N[C@@H](c1ccc(F)cc1F)C1CC1 3739478 UNSUUWJOOWONDC-SNVBAGLBSA-N 183.201 2.375 0 40 AEAB in-vitro CCOC(=O)c1[nH]cc(C)c1CC 36438210 IJIMBHGENKKALU-UHFFFAOYSA-N 181.235 2.062 0 40 AEAB C[C@@H]1N[C@H](C)CO[C@@H]1c1ccccc1 36673538 YKCSYIYQRSVLAK-SCVCMEIPSA-N 191.274 2.125 0 40 AEAB in-vitro Cc1ccc2c(O)c(F)ccc2n1 39128004 XVMAUYVYNSHPPS-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB OC[C@H]1C[C@H]1c1ccccc1Cl 62720308 RZJAJOIACSLQFY-VXNVDRBHSA-N 182.650 2.436 0 40 AEAB OC[C@@H]1C[C@@H]1c1ccc(F)cc1F 64874391 PFEIHLBZJKLYJS-RCOVLWMOSA-N 184.185 2.061 0 40 AEAB CCCc1ccc(C2CNC2)cc1 71496951 LUSPFHHWVHBBTB-UHFFFAOYSA-N 175.275 2.326 0 40 AEAB Cc1cccc(C=O)c1OC(F)F 72319819 CKTJQNDIMLYYDS-UHFFFAOYSA-N 186.157 2.409 0 40 AEAB in-vitro CSC1(CN)CCCCC1 82632408 ABFHLLSPDLWJQI-UHFFFAOYSA-N 159.298 2.011 0 40 AEAB C/C=C(\Cl)Br 83333128 XSOMCPNEAAAZNZ-IHWYPQMZSA-N 155.422 2.481 0 40 AEAB CNC(=O)c1ccc(C(C)C)cc1 1570875 VXYPJHXQJWMXDM-UHFFFAOYSA-N 177.247 2.170 0 40 AEAB CC[C@H]1C[C@H](O)c2ccccc2O1 1700498 IOYMHUMHEGERFJ-WPRPVWTQSA-N 178.231 2.281 0 40 AEAB Cc1cc(C)c2c(c1)OCC[C@@H]2N 11849008 HHODEWZJKOQGAK-VIFPVBQESA-N 177.247 2.086 0 40 AEAB CCCOC(=O)Nc1ccccn1 13281596 UOFXXBQPEZHOBM-UHFFFAOYSA-N 180.207 2.040 0 40 AEAB O=C(O)c1ncoc1-c1cccs1 16124599 HGWVMBOMOHQWDO-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro CCCC/C=C\[C@H](C)O 17059274 YJJIVDCKSZMHGZ-UAPHAKCISA-N 128.215 2.114 0 40 AEAB Cc1cc([C@@H]2CCCCCN2)on1 19120082 RODQTVJRCZUBNX-VIFPVBQESA-N 180.251 2.188 0 40 AEAB CCc1ccc2c(c1)[C@H](N)CC2 19727487 XQNMMHWBKPQNGK-LLVKDONJSA-N 161.248 2.195 0 40 AEAB CNCCCc1ccccc1Cl 19785241 LHAGGLOEPYFAGA-UHFFFAOYSA-N 183.682 2.492 0 40 AEAB COc1ccccc1-c1cnco1 22115556 GUXQZEQRJQEFPO-UHFFFAOYSA-N 175.187 2.350 0 40 AEAB N[C@H]1CCC[C@H]1OCc1ccccc1 33691151 JIMSXLUBRRQALI-NWDGAFQWSA-N 191.274 2.083 0 40 AEAB C[C@@H](N)[C@H]1C[C@@H]1c1cc(F)ccc1F 37228359 ZNUWJTXZLSUADO-VDAHYXPESA-N 197.228 2.416 0 40 AEAB c1cc(C2CCCC2)n[nH]1 38857331 DTJJREHRTQMDJV-UHFFFAOYSA-N 136.198 2.067 0 40 AEAB CC1(C(=O)O)CCCCCC1 39279502 GULLOFXXKJRCMW-UHFFFAOYSA-N 156.225 2.432 0 40 AEAB in-vitro Cc1cc(N)cc(Cl)c1N(C)C 45958858 UDYREJPCFLPWPP-UHFFFAOYSA-N 184.670 2.297 0 40 AEAB CC(C)(CN)Cc1ccccc1F 49804187 DZTKODOCXMQLSH-UHFFFAOYSA-N 181.254 2.353 0 40 AEAB Cc1nc2ccccc2c(N)c1C 50868599 RHCZWEOWXYZBFW-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB in-vitro NC1(c2ccc(F)cc2Cl)CC1 61847643 HSXYMWHMEKDUJU-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB c1cncc(-c2cscn2)c1 72204575 RZKQYJBPWHFSAT-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CNc1ncccc1C1=NCCCC1 72212547 XOVPSBQKYGDRSR-UHFFFAOYSA-N 189.262 2.096 0 40 AEAB C[C@@H](N)c1ccc(OCCF)cc1 72226508 GHDMZIRLVGKWIC-MRVPVSSYSA-N 183.226 2.055 0 40 AEAB C[C@H](CCN)Cc1cccs1 87936945 PWCCOWMGASYFJY-MRVPVSSYSA-N 169.293 2.276 0 40 AEAB CCOc1cc([C@H](C)O)ccc1F 95739433 LEDABZZVTDIXLC-ZETCQYMHSA-N 184.210 2.278 0 40 AEAB CC(C)CNCc1ccnn1C(C)C 256051225 IHCNLVRHMXNQDV-UHFFFAOYSA-N 195.310 2.210 0 40 AEAB Cc1ccc(C)c(N[C@H]2CC[C@@H]2O)c1 585298805 KHVBBKUVVDEHKC-JQWIXIFHSA-N 191.274 2.239 0 40 AEAB CC(C)[C@H]1C(=O)Nc2ccccc21 480258 YGNHYIZZFQBGHY-SNVBAGLBSA-N 175.231 2.378 0 40 AEAB in-vitro O=C1O[C@@H]2CC[C@@]1(c1ccccc1)C2 507769 VZSCGZPJICUTHS-PWSUYJOCSA-N 188.226 2.034 0 40 AEAB C1=C[C@@H](O[C@@H]2C=CCC2)CC1 1640949 JHXDCKWLPYBHJY-NXEZZACHSA-N 150.221 2.440 0 40 AEAB CCCCCC[C@@H](CC)C(N)=O 1646385 SZCKSNPRMHFNIV-SECBINFHSA-N 171.284 2.468 0 40 AEAB CCCC(=O)OCCSCC 1665526 SJDXROSDQTUDKE-UHFFFAOYSA-N 176.281 2.083 0 40 AEAB CC[C@@H]1c2ccccc2CC[C@@H]1O 1694732 MZXUEGCVKCBYAR-PWSUYJOCSA-N 176.259 2.487 0 40 AEAB CC(=O)[C@@]1(O)C[C@@H](C(C)C)CC[C@H]1C 3846085 LOPUYORVLDMMJK-ADEWGFFLSA-N 198.306 2.399 0 40 AEAB CCn1cc(CCO)c2ccccc21 13483626 PFIKXVUVZVLBIC-UHFFFAOYSA-N 189.258 2.196 0 40 AEAB N=C(N)SCC1CCCCC1 16983017 JSVSRBVPJIKAEU-UHFFFAOYSA-N 172.297 2.193 0 40 AEAB C/C(=C\C(=O)O)c1ccc(F)cc1F 20259932 VHCAKIKWZJMZGF-GQCTYLIASA-N 198.168 2.453 0 40 AEAB in-vitro CCC(=O)CC(=O)c1ccccc1F 20375534 UMNZPFQNLZECIG-UHFFFAOYSA-N 194.205 2.378 0 40 AEAB Cc1ccc(-c2cc(C)nc(N)n2)cc1 22126574 PUDBWKSCJYDDRR-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB CC(C)(CO)c1ccc(F)cc1 32006501 UEFRKBRDXHUWMJ-UHFFFAOYSA-N 168.211 2.096 0 40 AEAB Nc1ccncc1Nc1ccccc1 34545915 GMECJKDYRASGPZ-UHFFFAOYSA-N 185.230 2.407 0 40 AEAB COC(=O)c1c[nH]c2cccc(C)c12 47202420 CGOHEKFWKWPCPC-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB C[C@@H]1NCC[C@@H]1Cc1ccccc1 51957215 POPKDHUVIWNVDS-CMPLNLGQSA-N 175.275 2.227 0 40 AEAB in-vitro O=C(O)C1CCc2ccccc2CC1 95635391 FGVCREOLYLRJCU-UHFFFAOYSA-N 190.242 2.266 0 40 AEAB in-vitro Nc1ccc([C@@H]2CSN=N2)cc1 96102726 KYBNNUZOGROEHL-QMMMGPOBSA-N 179.248 2.424 0 40 AEAB C[C@@H]1C[C@H]1CNCC1CCC1 96528539 LHIFDTUNRJEKBC-SCZZXKLOSA-N 153.269 2.032 0 40 AEAB C1=CC[C@]23[C@H]4CC[C@]2(C1)[C@H]43 105027299 OZISRXYVNRXOQQ-AXTSPUMRSA-N 132.206 2.363 0 40 AEAB Cc1ccc2c(c1)C[C@@H](C)C2=O 107400585 FFLDXLWVAGFFMF-MRVPVSSYSA-N 160.216 2.370 0 40 AEAB CC(N)=C1C=C[C](Br)C=C1 1560410014 LSYGNZKAMNAVBM-UHFFFAOYSA-N 199.071 2.272 0 40 AEAB c1cc(-c2ccc3c(c2)CCO3)n[nH]1 150005 GTIHEVUOJUAQSA-UHFFFAOYSA-N 186.214 2.012 0 40 AEAB CSCCCSC 2389848 JIZDZCFZPMIBPK-UHFFFAOYSA-N 136.285 2.103 0 40 AEAB CSc1ccc(N(C)C)cc1 5140586 BZFWSDQZPYVFHP-UHFFFAOYSA-N 167.277 2.475 0 40 AEAB Cc1cccc(C)c1CCC(=O)O 32138417 CMUMYLYPFFNWNN-UHFFFAOYSA-N 178.231 2.321 0 40 AEAB in-vitro Cc1cnc2[nH]c(C)cc2c1 44712669 GNRRSVVASLJDLP-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB in-vitro Oc1cccc(F)c1C(F)F 47203414 VPLQHJCFSJCDJU-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB NCC1(c2ccc(F)c(Cl)c2)CC1 82589047 FRCFDYKFAZQENI-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB CSc1ccccc1[C@@H](C)O 82617027 BZUCROKDRHBEBG-SSDOTTSWSA-N 168.261 2.462 0 40 AEAB in-vitro Fc1cccc2ncc(Cl)nc12 95097340 HDFSFLIZYITHHN-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB CCCc1ccc(O)c(F)c1 95829979 KMWKHQSAKNXIIW-UHFFFAOYSA-N 154.184 2.484 0 40 AEAB O=C(O)c1cc(C2CC2)cnc1Cl 98210173 RTVWYIIWJGGTCO-UHFFFAOYSA-N 197.621 2.311 0 40 AEAB in-vitro O=C1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 100008443 OMIDXVJKZCPKEI-HXFLIBJXSA-N 150.221 2.012 0 40 AEAB C=Cc1cccc(COC[C@@H]2CO2)c1 101488519 OCKQMFDZQUFKRD-GFCCVEGCSA-N 190.242 2.245 0 40 AEAB CCCCCNc1cc(C)nn1C 256051720 KICCDDHPXUUCAD-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB Cc1cc(-c2ccccc2)cnn1 86515 RHDKJUGNFHWPKN-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB CC[C@H]1CCCCN1C(=O)C1CC1 5954096 LNDWJWKMCZQHGC-JTQLQIEISA-N 181.279 2.188 0 40 AEAB O[C@H]1C/C=C\CCCCC1 17004877 XLKHATUYSOTHTJ-LVCFMKKZSA-N 140.226 2.258 0 40 AEAB Cc1cc(N(C)C)cc(C)c1C(=O)O 19801602 IBWYOSGUBXECNG-UHFFFAOYSA-N 193.246 2.068 0 40 AEAB Clc1ccccc1[C@]12CNC[C@H]1C2 27551921 JADNXVNMVPSASU-LDYMZIIASA-N 193.677 2.201 0 40 AEAB in-vitro C[C@H]1C[C@H](C)CN(C(=O)C2CCC2)C1 33023850 VZEOOKGIMZMUPT-UWVGGRQHSA-N 195.306 2.291 0 40 AEAB O=C(O)[C@H]1C[C@H]1C1CCCCC1 34088551 OMTOEUCUCXPIED-IUCAKERBSA-N 168.236 2.287 0 40 AEAB in-vitro COc1ccc2cnnc(Cl)c2c1 34515041 SLDSSDJHOPSSSK-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB CC[C@@H](C)[C@@H](C)NC1CCN(C)CC1 37267016 BSNNOZDHAUFZCB-GHMZBOCLSA-N 198.354 2.105 0 40 AEAB Cc1cccc2c(CCO)c[nH]c12 37632548 KGZBKPDQVCRMSP-UHFFFAOYSA-N 175.231 2.011 0 40 AEAB CC(C)(C)OC(=O)N[C@@H]1C=CCC1 38523428 MZELDYOEBRPZKZ-MRVPVSSYSA-N 183.251 2.230 0 40 AEAB C[C@](N)(c1ccccc1)C(F)(F)F 70169103 ZNBISFMWGMZMEE-QMMMGPOBSA-N 189.180 2.423 0 40 AEAB in-vitro OCC1C[C@H]2CCC[C@@H](C1)C2 85398519 JGMPJOCAJLWFIS-ULKQDVFKSA-N 154.253 2.195 0 40 AEAB C/C(=C/c1ccco1)C1(N)CC1 90628590 SDWGWWFYWRSYFG-FPLPWBNLSA-N 163.220 2.174 0 40 AEAB Cc1nc(N)sc1C(F)(F)F 95763996 URIRTMPDHCZFSA-UHFFFAOYSA-N 182.170 2.053 0 40 AEAB in-vitro O=Cc1ccc2c(c1)NCCS2 96034369 TUVZNNYNOBQWNP-UHFFFAOYSA-N 179.244 2.017 0 40 AEAB in-vitro Cc1ccc(-n2cc(N)cn2)cc1C 96527859 IDEJSMJBRKSDSW-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB c1ccc2c(c1)[C@H]1CC[C@H]2N1 100470640 SYZUAZULBPRFAP-NXEZZACHSA-N 145.205 2.166 0 40 AEAB in-vitro O=C(O)[C@@]12CCCC[C@H](CCC1)C2=O 101036840 KBCVEEISAMARTH-KCJUWKMLSA-N 196.246 2.001 0 40 AEAB Oc1c2c(cc3c1CCC3)CCC2 117895986 DKOZCRXBVJZULD-UHFFFAOYSA-N 174.243 2.370 0 40 AEAB COc1ccc([Si](C)(C)C)cc1F 195756237 IWJMCANVPVIJEN-UHFFFAOYSA-N 198.313 2.380 0 40 AEAB CC(C)CO[C@@H]1CN[C@@H](CC(C)C)C1 217858574 JWSYQIQKEURGHD-RYUDHWBXSA-N 199.338 2.436 0 40 AEAB CCCCCNc1cc(C)n(C)n1 256053176 QJGYYTQCJNZKFV-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB Cn1ccc2c1CC(C)(C)CC2=O 1719180 XERXNLCMWZDYTI-UHFFFAOYSA-N 177.247 2.180 0 40 AEAB CCOC(=S)SCC 4416165 JGZZEAPGGFAOAY-UHFFFAOYSA-N 150.268 2.061 0 40 AEAB CCN(CC)C1=N[C@@H](C)[C@H](C)S1 5452986 JVACNFUVBGBYSQ-YUMQZZPRSA-N 186.324 2.208 0 40 AEAB COc1cccc2c1CCC[C@H]2N 5734168 WGLJGXBRZQHFBR-SNVBAGLBSA-N 177.247 2.031 0 40 AEAB O=c1oc2ccccc2c2[nH]ccc12 13597062 VTRUWPCOYMWJSA-UHFFFAOYSA-N 185.182 2.274 0 40 AEAB CC(C)C[C@@H](N)CC(F)(F)F 17408054 IIHCZSXJUOMOPJ-ZCFIWIBFSA-N 169.190 2.312 0 40 AEAB CC(C)c1c[nH]c(=S)[nH]1 33845333 XHSFQGGNLKIXHK-UHFFFAOYSA-N 142.227 2.196 0 40 AEAB in-vitro Cc1cccc(O[C@@H]2CCC[C@H]2O)c1 37695594 SUEDTHZIBSJUPT-VXGBXAGGSA-N 192.258 2.287 0 40 AEAB Fc1cccnc1NCC1CC1 54700477 GUKJJLFPODGUDN-UHFFFAOYSA-N 166.199 2.043 0 40 AEAB COc1cc(OCC(C)C)ccc1N 82523793 VUDBEOAILXWRAC-UHFFFAOYSA-N 195.262 2.312 0 40 AEAB CC1(C)[C@H]2CC[C@]13CC(=O)O[C@@H]3C2 103851856 FJRJQACZNTVQCN-VAOFZXAKSA-N 180.247 2.128 0 40 AEAB Clc1cccnc1N1CCCC1 219505195 XRMMQYORPOLLCR-UHFFFAOYSA-N 182.654 2.335 0 40 AEAB CCCn1ccc(COCC(C)C)n1 408715145 BOCVUYWUQXKRJS-UHFFFAOYSA-N 196.294 2.466 0 40 AEAB C[C@@]1(O)CCC12CCCCC2 606247111 VINGIRQFHZWSAH-SECBINFHSA-N 154.253 2.482 0 40 AEAB CN(C)[C@@H]1C[C@H]1c1ccccc1 1692744 PDXXWTJRNAWRQW-WDEREUQCSA-N 161.248 2.104 0 40 AEAB CN(C)c1ccc(F)cc1F 2528595 MDYXLRQCQPAWEX-UHFFFAOYSA-N 157.163 2.031 0 40 AEAB Cc1ccc(CNc2ncccn2)cc1 5413899 PWEWIMDHNMYHKP-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB Cc1cn(C)c2c1-c1oncc1CC2 5572932 JFUKETXZTMQCQN-UHFFFAOYSA-N 188.230 2.087 0 40 AEAB CC(C)(C)c1cccc(CN)c1 7023205 JPETYCDJGPTICO-UHFFFAOYSA-N 163.264 2.443 0 40 AEAB in-vitro CCCn1c(C)cc(C(=O)O)c1C 22173416 ZAHYKPHNWQRFSH-UHFFFAOYSA-N 181.235 2.213 0 40 AEAB O=C(c1ccc(Cl)nc1)C1CC1 26896935 HMTIMNJNXGOOTH-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB CCOC(=N)c1ccc(C)cc1 37928000 AVQGYIBTEOOAHF-UHFFFAOYSA-N 163.220 2.357 0 40 AEAB C[C@@H]1c2ccccc2C[C@H]1C(=O)O 39212715 IHSLASJHLBMFJC-GMSGAONNSA-N 176.215 2.047 0 40 AEAB CCOc1ccccc1[C@@H]1C[C@@H]1CN 41205270 RQEZVKHCDXBQPK-MWLCHTKSSA-N 191.274 2.148 0 40 AEAB Fc1cc(Cl)nc2[nH]ccc12 44713348 TYPWYNTVKYXJCY-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB O=C(O)c1ccc2ccc(F)cc2n1 62567558 KYBRDEPMJTZSBE-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB O=C(O)c1cc2ccc(F)c(F)c2[nH]1 74240702 NFIPAJWNYDCIRO-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB COc1ccc2c(c1)C[C@@H](C)N[C@H]2C 82785378 WSGQMOPDSPIBDB-BDAKNGLRSA-N 191.274 2.290 0 40 AEAB in-vitro CC[C@](C)(O)c1ccc(F)cc1OC 95739084 BZJSCWXNVBJZSS-NSHDSACASA-N 198.237 2.452 0 40 AEAB O=C(O)[C@H]1C[C@H]1Cc1ccc(F)cc1 216172155 ADXGKVJNWMMZSZ-SCZZXKLOSA-N 194.205 2.089 0 40 AEAB Cc1ccc2c(c1)C(=O)CCCO2 3886451 NSBXPHOGLWGQLS-UHFFFAOYSA-N 176.215 2.350 0 40 AEAB in-vitro CC[C@@H](Cc1cccs1)C(=O)O 11976659 KRFLKYJDVNURPF-ZETCQYMHSA-N 184.260 2.401 0 40 AEAB CN[C@@H](C)c1ccc(F)c(F)c1 12505370 PBKIHZXPVAIQLQ-LURJTMIESA-N 171.190 2.245 0 40 AEAB in-vitro O[C@@H](c1ccco1)c1cccs1 16945706 ZKIRRJDVJPDXNE-VIFPVBQESA-N 180.228 2.423 0 40 AEAB C=Cc1ccc([C@H](C)N)cc1 32169017 LNQOHNKBFDWGEQ-QMMMGPOBSA-N 147.221 2.349 0 40 AEAB CCn1ccc(=O)c2cc(C)ccc21 34626565 XWWMQYNDSDCEAL-UHFFFAOYSA-N 187.242 2.330 0 40 AEAB CCCCCC[C@H](C)N1CCNCC1 38086599 BKGJIPVPTRWBSR-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB C1CC(COCCC2CCNCC2)C1 42774286 BSYXHHVZHXCSTC-UHFFFAOYSA-N 197.322 2.193 0 40 AEAB Cn1nc(C(F)F)cc1Cl 85018541 LEUUCQCWCLNKMN-UHFFFAOYSA-N 166.558 2.011 0 40 AEAB CC[C@H](OC)c1ccc(CN)cc1 85395107 RNPQOZHMOLCZDB-NSHDSACASA-N 179.263 2.243 0 40 AEAB C[C@H](F)COc1cccc(N)c1 212381271 XMPJXOMJYPRDJV-ZETCQYMHSA-N 169.199 2.006 0 40 AEAB Cc1cc(OC2CCCC2)ncn1 218704836 WXPWERZYNLDZFK-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB COc1ccc(CO)c(C(C)C)c1 224868703 ZLIATOFLSPYTJO-UHFFFAOYSA-N 180.247 2.311 0 40 AEAB C[C@H]1C[C@H]2[C@@H](CC(=O)O)CCC[C@H]2O1 225763689 UUYDLYHIZPEQGQ-QCLAVDOMSA-N 198.262 2.055 0 40 AEAB Cc1cc(F)c2c(c1)[C@H](N)CCC2 238540161 KHZOHEUYVZEIKV-LLVKDONJSA-N 179.238 2.470 0 40 AEAB COC(=O)c1c(C)cc(C)cc1OC 1638559 CRNPNQCJICIULS-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB CC(C)[C@H]1CC(=O)C[C@@H]1C 1707314 ZSJYDJKNHUAXRU-IONNQARKSA-N 140.226 2.258 0 40 AEAB CC(C)c1ccc(N)cc1[N+](=O)[O-] 4772984 NTAJMBAZJSEPHL-UHFFFAOYSA-N 180.207 2.300 0 40 AEAB NNC1c2ccccc2-c2ccccc21 19167448 KDOQUPWNPYCZOY-UHFFFAOYSA-N 196.253 2.220 0 40 AEAB N=C(N)/C=C/c1ccc(Cl)cc1 26897990 GGDXFBZXFZCSAL-ZZXKWVIFSA-N 180.638 2.289 0 40 AEAB O=C(O)[C@@H](F)c1ccccc1Cl 34493939 LZKZUNHVKBWTJU-ZETCQYMHSA-N 188.585 2.435 0 40 AEAB COc1ccc(F)cc1C(=O)C1CC1 34976991 OBZIIGDBUCALCI-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB CC(C)[C@H]1CCCC[C@@H]1N 39398641 IUUHHWALHWRYPY-BDAKNGLRSA-N 141.258 2.160 0 40 AEAB in-vitro CC[C@@H](O)c1ccc(OC)cc1C 40246011 GEQFDNVMYBRGEC-LLVKDONJSA-N 180.247 2.447 0 40 AEAB C1CC(COCC[C@@H]2CCCNC2)C1 42774289 IIVMJGLCKVKIMY-NSHDSACASA-N 197.322 2.193 0 40 AEAB CCc1ccc(-n2nccc2N)cc1 82530016 CSGWHUXAILWQEJ-UHFFFAOYSA-N 187.246 2.017 0 40 AEAB CSc1c(F)cc(CO)cc1F 82617041 USFPKNZPHDRFEH-UHFFFAOYSA-N 190.214 2.179 0 40 AEAB in-vitro C=C/C=C\C(C)C 83260353 HQLSCIPCIFAMOK-WAYWQWQTSA-N 96.173 2.385 0 40 AEAB [C-]#[N+]c1cc(C(=O)OC)ccc1C 95697915 FBWKWPONSPJGGU-UHFFFAOYSA-N 175.187 2.332 0 40 AEAB CC(=O)OCc1cc(Cl)cc(C)n1 96029298 ZGFCNDNVKQGVRU-UHFFFAOYSA-N 199.637 2.107 0 40 AEAB Oc1cc(-c2ccc(F)cc2)on1 96529636 LKIVYLASMABXNH-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB CC1(C)[C@@H]2C[C@@H]1Cc1nocc12 100750983 GRGXIBOBMHBUAQ-HTRCEHHLSA-N 163.220 2.360 0 40 AEAB CC12[C@@H]3C4CC([C@H]31)[C@@H]1[C@@H]4C12C 104283376 CLCGEAPRYLDBFV-KVCJFUTRSA-N 146.233 2.154 0 40 AEAB CCc1nc2c(s1)[C@H](CC)NCC2 218331315 NDZVYAFNLBEYHH-ZETCQYMHSA-N 196.319 2.302 0 40 AEAB Cc1noc(/C=C/c2ccc(C)o2)n1 336206314 VRZATMOKYGHPGV-AATRIKPKSA-N 190.202 2.450 0 40 AEAB FC(F)(F)[C@H]1CCc2cnoc2C1 575425636 VPOMUFWZFGGBOD-LURJTMIESA-N 191.152 2.342 0 40 AEAB Cc1cc(C)cc(N2CCCC2=O)c1 381963 OQCOZQAALBYNRH-UHFFFAOYSA-N 189.258 2.430 0 40 AEAB Cc1ccc2c(c1)[C@H](O)C[C@@H](C)N2 3999638 RBCNCWKJVVSJAY-LDYMZIIASA-N 177.247 2.233 0 40 AEAB biogenic C=Cc1ccccc1O 5158058 JESXATFQYMPTNL-UHFFFAOYSA-N 120.151 2.035 0 40 AEAB in-vitro CC(C)(CN)Oc1ccc(Cl)cc1 20398584 VGROYBHHIYOVMO-UHFFFAOYSA-N 199.681 2.456 0 40 AEAB CC(C)(C)NC(=O)N1CCCCCC1 23358687 ZFLLNWODBRBJCH-UHFFFAOYSA-N 198.310 2.371 0 40 AEAB CC(C)CCC(=O)NC1CCCC1 40160892 XAYCSRJLBJTNPL-UHFFFAOYSA-N 183.295 2.481 0 40 AEAB CN[C@H]1CCc2c(F)cccc21 42405207 IUOQQOTZXJNEJR-JTQLQIEISA-N 165.211 2.032 0 40 AEAB CN1CCC[C@@H]1c1ccoc1 72221584 KZNHANADKDUBCL-SECBINFHSA-N 151.209 2.046 0 40 AEAB Cc1cc([C@H](C)O)cnc1NC(C)C 72221965 AJONHQIDHRPVOP-VIFPVBQESA-N 194.278 2.264 0 40 AEAB CC[C@H]1Oc2ccc(F)cc2C1=O 82759543 OOVMTXNSIASOJE-MRVPVSSYSA-N 180.178 2.179 0 40 AEAB CCN(CC)[C@H](CN)c1ccccc1 95483746 ZXCVEIVPQIPKIO-GFCCVEGCSA-N 192.306 2.028 0 40 AEAB OC12C([C@@H]3CC[C@@H]1C3)[C@@H]1CC[C@@H]2C1 104293058 WNXBMIWAJUGGSN-NPHMWHLUSA-N 178.275 2.194 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H]2CO 136979112 LCVINNKALBVAIH-NQMVMOMDSA-N 154.253 2.051 0 40 AEAB Cc1cc(Cl)n2nccc2c1 238538129 NVHQDMHTLVFHDN-UHFFFAOYSA-N 166.611 2.296 0 40 AEAB CCSc1ccccc1C(=O)NC 1010428 TYLQAPXUYBTATH-UHFFFAOYSA-N 195.287 2.158 0 40 AEAB C[C@H](N)CCc1ccc(F)cc1 4997816 LRNPPJJSSVMFNU-QMMMGPOBSA-N 167.227 2.106 0 40 AEAB NCc1cccc(-c2ccc(N)cc2)c1 5757129 YEZJBYWVQRNGAU-UHFFFAOYSA-N 198.269 2.395 0 40 AEAB CC(C)CNCc1ccc(O)cc1 19882923 QZLVZRFDXGBCCH-UHFFFAOYSA-N 179.263 2.138 0 40 AEAB COc1ccc([C@@H]2C[C@@H]2[C@@H](C)N)cc1 20391959 JPCICFQEDATLIX-FXAINCCUSA-N 191.274 2.146 0 40 AEAB Nc1ccc(-c2ccncc2)c(F)c1 34061048 DLXRITODSSOLON-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CC1(C)CNN=C(c2ccccc2)C1 34449975 WNXLGUHFEKLETG-UHFFFAOYSA-N 188.274 2.410 0 40 AEAB Cc1cc(C)cc(C[C@H](C)O)c1 38077257 JGKURXXWNXESAR-JTQLQIEISA-N 164.248 2.227 0 40 AEAB COc1ccc(-n2nccc2C)cc1 40456657 VDYWJKSEUAMKPB-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB COc1ccc(C)cc1-c1cn[nH]c1 49806263 ZYMUXVYFEISERA-UHFFFAOYSA-N 188.230 2.394 0 40 AEAB Nc1ccn(-c2ccccc2Cl)n1 54404768 SDVLYOOTZZBLCN-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CSCc1nc(N)ccc1Cl 61640749 QJKGQDMQVRWUQO-UHFFFAOYSA-N 188.683 2.180 0 40 AEAB in-vitro CNc1cc(C2CCCCC2)[nH]n1 62667653 QIWJJQJUXPIPNF-UHFFFAOYSA-N 179.267 2.499 0 40 AEAB in-vitro C1[C@@H]2C3C4C([C@@H]12)[C@H]1C[C@H]1C4[C@@H]1C[C@H]31 101048304 WXIRUUWLUXCNHW-HGCBDIPASA-N 172.271 2.400 0 40 AEAB Clc1nc2c(c(C3CC3)n1)CCC2 238519042 BUOFUDZPNKDPDT-UHFFFAOYSA-N 194.665 2.496 0 40 AEAB O=C1COc2ccc3ccccc3c21 1382841 IONYAPWXJUCNPR-UHFFFAOYSA-N 184.194 2.415 0 40 AEAB CCC/C=C/CCOC(C)=O 1995292 AAYIYWGTGAUKQY-AATRIKPKSA-N 156.225 2.296 0 40 AEAB endogenous,in-man CC(C)[C@@H]1[C@H](C)N1C(C)C 5104131 ANQWPSVUXKSOOT-QIIDTADFSA-N 141.258 2.124 0 40 AEAB O=C(CC1CCCCC1)NC1CC1 12886608 JAUZBDKOZCIETG-UHFFFAOYSA-N 181.279 2.235 0 40 AEAB C[C@H](NN)c1ccc2ccccc2c1 19386284 PMPUYARBIPHGKK-VIFPVBQESA-N 186.258 2.364 0 40 AEAB Cc1cccc(C)c1OC(=O)O 22008435 KDUPTBDYUFOEBH-UHFFFAOYSA-N 166.176 2.360 0 40 AEAB Cc1ccc([C@@H]2CNC[C@H](C)O2)cc1 32008415 HPWKEMXFKJMAMD-JQWIXIFHSA-N 191.274 2.044 0 40 AEAB CC1(C)N(O)c2ccccc2[N+]1=O 32220870 SCJGHELLJQCCQJ-UHFFFAOYSA-N 179.199 2.042 0 40 AEAB O=C1CC[C@@H](c2ccccc2)CO1 34104286 BRYIUUALAMTDIM-SNVBAGLBSA-N 176.215 2.107 0 40 AEAB CCC[C@@H](NC)c1ccccn1 37467446 VBLRXHGJUDACMA-SECBINFHSA-N 164.252 2.142 0 40 AEAB in-vitro CCC[C@@H](C)NCC1(O)CCCCC1 37874695 GUFPZNTUOIRXAI-LLVKDONJSA-N 199.338 2.460 0 40 AEAB O=Cc1cc(Cl)cc2c1OCC2 39350298 ILSYFMFNLHYKGZ-UHFFFAOYSA-N 182.606 2.087 0 40 AEAB in-vitro CCOC(=O)CCc1cccc(F)c1 43214516 AZTQCQMIUZVAGC-UHFFFAOYSA-N 196.221 2.321 0 40 AEAB CCOc1ccc(CC(C)(C)O)cc1 57489419 QBJZLMQXYHUBFF-UHFFFAOYSA-N 194.274 2.399 0 40 AEAB CCCCn1c(C)ccc1CN 78405646 UJPAMMKMERTPCX-UHFFFAOYSA-N 166.268 2.055 0 40 AEAB CCc1ccccc1C[C@H](C)O 96543441 IZLFCDFSMLAYGR-VIFPVBQESA-N 164.248 2.172 0 40 AEAB CCCCCNc1nn(C)cc1C 256055148 ZJWMDFFHJMZZDH-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB Cc1cccc(C)c1C1(CO)CC1 685936971 FZGRJUDLWMQHRP-UHFFFAOYSA-N 176.259 2.327 0 40 AEAB CCc1nccn1Cc1ccccc1 161627 OQZDJLFNMXRJHZ-UHFFFAOYSA-N 186.258 2.494 0 40 AEAB CC[C@@]1(C)C[C@@]2(CCCNC2)CCO1 518536 YGCDDSBUNPZULH-NWDGAFQWSA-N 197.322 2.335 0 40 AEAB biogenic Cc1ncc(-c2ccc(N)cc2)o1 1442038 AZABYWRROKMRRC-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro CC(C)OP(O)OC(C)C 2577585 NFORZJQPTUSMRL-UHFFFAOYSA-N 166.157 2.056 0 40 AEAB O[C@H]1CC/C=C/CC/C=C/CC[C@H]1O 6068552 BHYILZSOXKSYCF-SGGUXRSASA-N 196.290 2.175 0 40 AEAB CC[C@H](C)C1CC1 8100938 INSSHDIMRIMVLZ-LURJTMIESA-N 98.189 2.443 0 40 AEAB Cc1ccc(NCC(C)C)nc1 20558567 IHFZHFDOWJQUPF-UHFFFAOYSA-N 164.252 2.458 0 40 AEAB CC[C@@H](O)Cc1cccc(F)c1 32006506 FTBZBGSGZFPJEF-SNVBAGLBSA-N 168.211 2.139 0 40 AEAB CC(=O)CCCC(=O)c1ccccn1 34752788 GKKOKAHAAWHQMD-UHFFFAOYSA-N 191.230 2.024 0 40 AEAB O=Cc1cc2c(F)cccc2[nH]1 35569666 GBKYNXGDDVUPEV-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB in-vitro Cc1ccccc1N[C@@H]1CCC[C@H]1O 37689975 YPPKVEUMNCXZCR-VXGBXAGGSA-N 191.274 2.320 0 40 AEAB O=C1CSc2cccc(Cl)c2N1 39333892 VEECXNHIJFGTAK-UHFFFAOYSA-N 199.662 2.384 0 40 AEAB CCO[C@@H](CN)c1ccc(C)cc1 42906855 IITFNNKQOMMYBF-NSHDSACASA-N 179.263 2.031 0 40 AEAB Clc1ccc([C@@H]2CCN2)cc1 44257395 XACHRNVIRUJODJ-VIFPVBQESA-N 167.639 2.374 0 40 AEAB in-vitro CCNC(=O)Nc1ccc(CC)cc1 59202260 RZAVVLXFZIAIEF-UHFFFAOYSA-N 192.262 2.390 0 40 AEAB Cc1ccc(F)c2nc(C=O)ccc12 85399811 PRWASCHUFRJJTG-UHFFFAOYSA-N 189.189 2.495 0 40 AEAB CC(C)[C@@]1(C)CCC(=O)C1 95942503 QFWSDYUUEJAIPS-VIFPVBQESA-N 140.226 2.402 0 40 AEAB in-vitro Oc1cnn(-c2cccc(Cl)c2)c1 96510721 RKFAPVZCQUQFBF-UHFFFAOYSA-N 194.621 2.231 0 40 AEAB NC1(c2cc(F)c(F)cc2F)CC1 104469889 VCIVYIULZCKYGM-UHFFFAOYSA-N 187.164 2.052 0 40 AEAB COc1cc(F)c(C)c(F)c1 148465661 WQYFSXVVMFVCQH-UHFFFAOYSA-N 158.147 2.282 0 40 AEAB CCC[C@@H]1C[C@@H](O)CN1CCC(C)C 217876906 DUYKEAXWIXGAIN-VXGBXAGGSA-N 199.338 2.268 0 40 AEAB O=C(O)C(F)(F)[C@H]1CCC[C@@H](F)C1 219875331 OAYVGSBFGNIIKJ-NTSWFWBYSA-N 196.168 2.235 0 40 AEAB c1nc(NC2CC2)cc(C2CCC2)n1 306691912 ORQUKDPUYPZWDO-UHFFFAOYSA-N 189.262 2.318 0 40 AEAB CCOC(=O)[C@@H]1OC12CCCCCC2 1589775 OMIANBSJWVBEAZ-VIFPVBQESA-N 198.262 2.041 0 40 AEAB CCCNC(=O)Nc1ccccc1F 5951927 QAOMJLUWILDFRC-UHFFFAOYSA-N 196.225 2.357 0 40 AEAB CNCC[C@@H](C)c1cccs1 11630038 HCQLWNQBTRWRPK-MRVPVSSYSA-N 169.293 2.461 0 40 AEAB C[C@@H]1OC([C@H]2CC=CCC2)O[C@@H]1C 12410367 WTZJNXPUBNNYCU-JDUUOCRZSA-N 182.263 2.493 0 40 AEAB Cc1cccc(C2CC2)n1 18899228 OQPYCRNOABOWPN-UHFFFAOYSA-N 133.194 2.267 0 40 AEAB c1ccc(NC[C@H]2CCCO2)cc1 20035783 MWKUECPGLXXAGM-LLVKDONJSA-N 177.247 2.278 0 40 AEAB c1cnc(NC2CCCCC2)nc1 21815230 KJCZIGIPLGGJRT-UHFFFAOYSA-N 177.251 2.221 0 40 AEAB in-vitro Clc1cc(-c2ccncc2)ncn1 26420735 WJPIABLRIGFPBF-UHFFFAOYSA-N 191.621 2.192 0 40 AEAB in-vitro CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)C2 26441714 KGSCTIHVGZXCRF-VHSXEESVSA-N 168.236 2.287 0 40 AEAB NCCCc1ccc2ncccc2c1 35784356 ONKNKHVCCSYQAD-UHFFFAOYSA-N 186.258 2.126 0 40 AEAB Oc1cccc(NCC2CC2)c1 36883840 UVQUYVDKILAKJH-UHFFFAOYSA-N 163.220 2.214 0 40 AEAB C[C@H](Cc1nnc(N)o1)CC(C)(C)C 36889415 BSZZYLXEFCXXSZ-SSDOTTSWSA-N 197.282 2.267 0 40 AEAB in-vitro CCC(CC)N[C@@H]1CCCC[C@H]1O 37490741 GGTMVHIRPRQMJX-GHMZBOCLSA-N 185.311 2.068 0 40 AEAB CC(=O)[C@H]1CCCC[C@H]1C 39276193 VZELQXKHIHNPLU-APPZFPTMSA-N 140.226 2.402 0 40 AEAB O=C(CCF)c1ccccc1 40448771 BVQSKDXGYMDVDC-UHFFFAOYSA-N 152.168 2.229 0 40 AEAB CNC[C@@H]1C[C@@H]1c1c(F)cccc1F 54588338 UMWZJOCZKBTCFX-YUMQZZPRSA-N 197.228 2.288 0 40 AEAB CCCNC(=O)c1c(F)cccc1F 70187185 FQJJVVFFBVXNLI-UHFFFAOYSA-N 199.200 2.105 0 40 AEAB Cc1ccc2c(c1)C(=O)CCN2C 71482335 GSDJEBMYWQSYKO-UHFFFAOYSA-N 175.231 2.018 0 40 AEAB C=Cc1ccnc(Br)c1 82046640 OHAOVNXYYOWZJK-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB CCCOCc1ccccc1C=O 95738633 ULBFBRPHDKBYQM-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB CCN1CCC[C@H]1CN[C@H](C)C(C)C 101574206 ZEKHBDFXKNSITN-NEPJUHHUSA-N 198.354 2.105 0 40 AEAB CCCCNCc1c(C)cnn1CC 256051003 HIMXRGSFQBXWBN-UHFFFAOYSA-N 195.310 2.101 0 40 AEAB C[C@@H](Oc1ccccc1CN)C1CC1 256053896 UBOFUTDDSPKSPI-SECBINFHSA-N 191.274 2.323 0 40 AEAB O=Cc1cncc(-c2ccccc2)c1O 263615424 CICMHAQCQKIPJS-UHFFFAOYSA-N 199.209 2.267 0 40 AEAB CCN(CC)C(=O)c1ccc(C)cc1 114637 PUZORFQMRDHKBT-UHFFFAOYSA-N 191.274 2.477 0 40 AEAB in-vitro CC(C)(C)C(=O)[C@@H](O)c1ccccc1 2043252 OMCHIZWOLPZRHK-JTQLQIEISA-N 192.258 2.335 0 40 AEAB CCc1ccc(OC)c([C@H](C)N)c1 3705435 JZSSAIIBYCOCPT-QMMMGPOBSA-N 179.263 2.277 0 40 AEAB CC[C@H]1S[C@@H](C)CC(=O)[C@H]1C 4948165 QNNFEZMOBOWVAI-LKEWCRSYSA-N 172.293 2.496 0 40 AEAB O[C@@H](C1CCCCC1)C1CC1 17764312 ZIHDKAFOIPSRPH-JTQLQIEISA-N 154.253 2.338 0 40 AEAB CCc1ccc(C[C@H](C)O)cc1 49962447 UOXBFVIAFAWLFS-VIFPVBQESA-N 164.248 2.172 0 40 AEAB O=C(O)c1ccc(OC2CCC2)cc1 50912916 SBJGJSIFGXOICD-UHFFFAOYSA-N 192.214 2.316 0 40 AEAB in-vitro N[C@H](c1ccccn1)c1cccs1 58130705 UNWCCCQRNJNHAJ-SNVBAGLBSA-N 190.271 2.191 0 40 AEAB CC(C)(C)[C@H]1CN[C@@H](C(C)(C)C)CN1 59287721 PVIDRYFYIRNNBP-NXEZZACHSA-N 198.354 2.009 0 40 AEAB C[C@@H](N)C1(c2ccccc2)CCC1 62781606 JNGVYSROFDKZSF-SNVBAGLBSA-N 175.275 2.456 0 40 AEAB CC(C)CNCc1ccn(C(C)C)n1 80095146 HZCYJWCDWYJNDN-UHFFFAOYSA-N 195.310 2.210 0 40 AEAB C[C@@H]1CCC[C@@H](C)C1CN 85656935 AGZXAVWILUZMEB-HTQZYQBOSA-N 141.258 2.017 0 40 AEAB Nc1c(F)cc(F)c(Cl)c1F 95347906 IZVNZHYBSJJGAI-UHFFFAOYSA-N 181.544 2.340 0 40 AEAB in-vitro COC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102403401 ZLMBIBYKVIDMHO-KYXWUPHJSA-N 197.278 2.167 0 40 AEAB Fc1cccc2c1SCCNC2 224672966 GKEVGHKGLSWDFG-UHFFFAOYSA-N 183.251 2.021 0 40 AEAB C1C[C@H]2[C@@H]3CCCN2[C@H](C1)C3 225801190 QZXWEASDKDYXCK-BBBLOLIVSA-N 151.253 2.023 0 40 AEAB CCCCCNC(=O)CCCC 1733539 VRJGSJUEIPBQIS-UHFFFAOYSA-N 171.284 2.483 0 40 AEAB Cc1cc(C)c(C)o1 2518855 NJXZFRUNHWKHEC-UHFFFAOYSA-N 110.156 2.205 0 40 AEAB endogenous,in-man CC(C)CNC1CCCC1 19883359 CVKXFVVZAOTNNJ-UHFFFAOYSA-N 141.258 2.175 0 40 AEAB in-vitro Fc1c(F)c(F)c2c(c1F)CCN2 21982622 FKFHHGCNFRFAHP-UHFFFAOYSA-N 191.127 2.211 0 40 AEAB O=C(O)c1cccc2ccc(O)cc12 32223350 XABCHXCRWZBFQX-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB in-vitro Cc1nc(C2CC2)sc1C(=O)O 36928981 PYBUBSXEEWCBEK-UHFFFAOYSA-N 183.232 2.027 0 40 AEAB in-vitro Cc1cc(C)cc([C@@H]2C[C@H]2C(=O)O)c1 43393037 OPSVNKCRAMVFEI-WDEREUQCSA-N 190.242 2.492 0 40 AEAB Cc1noc(-c2cccs2)n1 61957957 ZKUWMKFQHCKCDQ-UHFFFAOYSA-N 166.205 2.107 0 40 AEAB CCc1ccc([C@@H]2CCCN2)o1 68575324 IGFAXYMDKQJCBB-VIFPVBQESA-N 165.236 2.267 0 40 AEAB in-vitro Cc1cc(CN)cnc1NC(C)(C)C 72222922 YCZWTLSTTFRQBE-UHFFFAOYSA-N 193.294 2.059 0 40 AEAB C[C@@H](C1CC1)n1ncc(N)c1Cl 95097510 WBLSBNNKJDVCED-YFKPBYRVSA-N 185.658 2.090 0 40 AEAB CCCCc1nc(C(=O)O)c(CC)[nH]1 96190624 JISMHWVFAZWYKS-UHFFFAOYSA-N 196.250 2.013 0 40 AEAB C[C@]12CC[C@@H]3[C@H](C[C@@]31C)C2=O 100015337 GKZKZITYBMINAL-WDQPUEAGSA-N 150.221 2.012 0 40 AEAB CCc1ccc(CC)c(CC(=O)O)c1 106679952 BYWRUHNLMMAHCM-UHFFFAOYSA-N 192.258 2.439 0 40 AEAB CNCCCC1CC(C)C1 242688383 VOZWKBAFPQPVIQ-UHFFFAOYSA-N 141.258 2.032 0 40 AEAB COP(=O)(OC)C(=O)C(C)(C)C 3847123 ILVIYRLLZTXZQL-UHFFFAOYSA-N 194.167 2.045 0 40 AEAB N[C@H]1CCCC[C@H]1Cc1ccco1 4205236 ZIBHXQIBGRPJQU-ONGXEEELSA-N 179.263 2.340 0 40 AEAB CCCC[C@H]1CSC(N(C)C)=N1 5421302 HKKWJQQLAACQCG-QMMMGPOBSA-N 186.324 2.210 0 40 AEAB CC(=O)[C@@H]1CCC[C@@H]1C 6037582 SIXBTZFYFSHXJI-POYBYMJQSA-N 126.199 2.012 0 40 AEAB COCCCNC1CCC(C)CC1 20142150 QSKONWZYVGMXFE-UHFFFAOYSA-N 185.311 2.191 0 40 AEAB O[C@@H]1CCC[C@H]1Nc1cccc(F)c1 37689872 LUBDYIFNLGNYFQ-GHMZBOCLSA-N 195.237 2.151 0 40 AEAB CCOC(=O)c1cc(C)cs1 47202919 LAHITTYDJJDJSS-UHFFFAOYSA-N 170.233 2.233 0 40 AEAB CC1(C)COc2ccccc2NC1=O 62520961 SBOHHBHFRLQYOI-UHFFFAOYSA-N 191.230 2.044 0 40 AEAB FC(F)(F)c1ccc2c(c1)CNC2 64034330 MLGLDTHUKQAQEC-UHFFFAOYSA-N 187.164 2.309 0 40 AEAB in-vitro O=c1cc[nH]c2cc(F)c(Cl)cc12 72319638 LZWJGBQOZHIGPU-UHFFFAOYSA-N 197.596 2.321 0 40 AEAB Fc1ccc2ncoc2c1F 75883608 JIDLAHRTNYKEMY-UHFFFAOYSA-N 155.103 2.106 0 40 AEAB c1ccc2c(C3CC3)n[nH]c2c1 75883980 JAVBTLDJPYBQEW-UHFFFAOYSA-N 158.204 2.440 0 40 AEAB Cc1cc(C)c(OCCF)c(N)c1 87774143 GCIIIQBBTFSBJA-UHFFFAOYSA-N 183.226 2.234 0 40 AEAB Nc1ccc2ccc(Cl)nc2c1 95935188 BXQKZADTKDATBR-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB OCC1CC(CC2CCC2)C1 96511767 UFXSSTJNBDRBJE-UHFFFAOYSA-N 154.253 2.195 0 40 AEAB C[C@@H](O)Cc1cc(F)c(F)c(F)c1 96543463 DCCJHEAWKASJBL-RXMQYKEDSA-N 190.164 2.027 0 40 AEAB CC(=O)CC(=O)c1cc(C)oc1C 106379498 RHWRAFCUNVDWDL-UHFFFAOYSA-N 180.203 2.058 0 40 AEAB O=C1CCc2cc(Cl)c(O)cc21 213029220 CCCSPOWYKPZKTP-UHFFFAOYSA-N 182.606 2.175 0 40 AEAB CCC(=O)C1CC(C)C1 217694569 KNLTVMGLFBFISW-UHFFFAOYSA-N 126.199 2.012 0 40 AEAB COc1cccc(-c2csnn2)c1 1387551 SDRPJIGNSNYAJY-UHFFFAOYSA-N 192.243 2.214 0 40 AEAB CNC(=O)Oc1cccc(SC)c1 1716720 HXAFVRKJWYFPPF-UHFFFAOYSA-N 197.259 2.127 0 40 AEAB CC(C)C1C=CC=C1 2528283 CVIGYQZQDNHNTC-UHFFFAOYSA-N 108.184 2.385 0 40 AEAB CCC(C)(CC)C(C)=O 2563444 VMQCHWRZCMKYGA-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB FC(F)(Cl)c1cccnc1 3887768 JUJHMGHARXGPQZ-UHFFFAOYSA-N 163.554 2.370 0 40 AEAB in-vitro CC(C)CC(=O)N1CCCC[C@H]1C 5672442 JHSBCXDEYHDBAH-SNVBAGLBSA-N 183.295 2.434 0 40 AEAB CS(C)=NC(=O)c1cccc(F)c1 11536026 SSMRHXYDSFJDQB-UHFFFAOYSA-N 199.250 2.027 0 40 AEAB CCOCCc1nc2ccccc2[nH]1 13284906 RFOVDIXQGOZNBV-UHFFFAOYSA-N 190.246 2.142 0 40 AEAB CN[C@H]1CCCc2cc(OC)ccc21 19274707 YQEXNIMCMNITTJ-LBPRGKRZSA-N 191.274 2.292 0 40 AEAB in-vitro Cc1ccc([C@H](C)C(=O)O)cc1C 19726356 LYPQMQLZPPSNPG-VIFPVBQESA-N 178.231 2.492 0 40 AEAB CC(C)CNc1ccc2c(c1)OCO2 19966202 ZLXFCLMWALDRSL-UHFFFAOYSA-N 193.246 2.483 0 40 AEAB NCc1cccc(-c2ccccn2)c1 33428436 XCGMBXPNSVFNGC-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB CC(=O)Oc1c(C)cccc1F 36533721 HYOXGRGLODIWSD-UHFFFAOYSA-N 168.167 2.059 0 40 AEAB CS[C@H](C(=O)O)c1ccccc1 38063404 XEPIKYPNVRIQJA-QMMMGPOBSA-N 182.244 2.175 0 40 AEAB in-vitro O=C(O)c1cc(-c2ccccc2)c[nH]1 38478325 USTKWYVBYDXQPG-UHFFFAOYSA-N 187.198 2.380 0 40 AEAB in-vitro COC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 38973922 DVJZYEHLRIXUBO-ZJUUUORDSA-N 194.205 2.102 0 40 AEAB Cc1nccc(Cl)c1C 39050613 WJWLNMWPSHIDHR-UHFFFAOYSA-N 141.601 2.352 0 40 AEAB CCOC(=O)c1cc(C)c(C)cc1N 39207608 VCZGTEOAIUAPNL-UHFFFAOYSA-N 193.246 2.062 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccccc1OC 54588510 ZLQKMROILXEUJE-ONGXEEELSA-N 191.274 2.018 0 40 AEAB Fc1ccc2c(c1)C=CC2 54962307 DUAUUKDYIHSGFG-UHFFFAOYSA-N 134.153 2.395 0 40 AEAB COC(=O)c1cc(C)cc(C)c1OC 57339507 OOFHIISKHPNKKL-UHFFFAOYSA-N 194.230 2.099 0 40 AEAB Cc1ccc(C)c(C2(C(=O)O)CC2)c1 71500634 ZUOFHDRUVOZUQN-UHFFFAOYSA-N 190.242 2.420 0 40 AEAB COC(=O)c1c[nH]cc1-c1ccco1 72207400 FHCXHKMIDWIOOB-UHFFFAOYSA-N 191.186 2.061 0 40 AEAB N[C@H]1CCOc2cc(Cl)ccc21 74284276 ZKRTWXXJEXSHCT-QMMMGPOBSA-N 183.638 2.122 0 40 AEAB CSc1cccc(C[C@H](C)O)c1 84287324 GZOZQRWBNJSGBM-QMMMGPOBSA-N 182.288 2.332 0 40 AEAB Clc1cc2cn[nH]c2c(Cl)n1 95642685 KBOLGGHOSHXXFH-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB in-vitro C[C@H]1C[C@@H](O)[C@@H]2C[C@@H]1C2(C)C 104262189 VIGNRSKBPLHDGV-XSPKLOCKSA-N 154.253 2.049 0 40 AEAB Cc1cccnc1C(=O)C1CCC1 161285248 MNXRADKEAKLIAS-UHFFFAOYSA-N 175.231 2.373 0 40 AEAB CCn1nc(C)cc1NCC(C)C 256055130 ZIEBBLPLHOUWFK-UHFFFAOYSA-N 181.283 2.279 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@H]2O)cc1C 585298736 AUBUCXPCPBHVIF-VXGBXAGGSA-N 191.274 2.239 0 40 AEAB Cc1nsc(OCC2CC=CC2)n1 585652097 KQGAYZIZLPSIQN-UHFFFAOYSA-N 196.275 2.192 0 40 AEAB Fc1nc2ccccc2s1 152323 QVWCHVAUHZEAAT-UHFFFAOYSA-N 153.181 2.435 0 40 AEAB in-vitro CC(=O)c1cnccc1C(C)C 11919355 FGNXOQIMDXTCQJ-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB O=C1C[C@@H]2CCC[C@H](C1)S2 12403043 RCONYUCQGTXZGJ-OCAPTIKFSA-N 156.250 2.004 0 40 AEAB COc1ccc([C@H]2C[C@H]2[C@@H](C)O)cc1 20391957 UJVCTYJMLWDKTK-JFUSQASVSA-N 192.258 2.180 0 40 AEAB CC1(C)CCC[C@@]2(CNC(=O)C2)C1 34500083 YHNXMNOMCJHQPW-NSHDSACASA-N 181.279 2.093 0 40 AEAB c1nc(NC2CC2)c2sccc2n1 36961450 LZGRABYMIRIWAG-UHFFFAOYSA-N 191.259 2.266 0 40 AEAB CC[C@H](C)Nc1ccccc1CO 37133811 QNEOTILZKINIEF-VIFPVBQESA-N 179.263 2.389 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1C 37380973 FJKGZKQEZYZESI-WDEREUQCSA-N 190.242 2.492 0 40 AEAB Oc1ccc2sncc2c1 39253732 RNSIPMSFQFTSTD-UHFFFAOYSA-N 151.190 2.002 0 40 AEAB NC[C@H]1C[C@H]1c1cc(F)ccc1F 54587025 NCNHJACANKYZCI-HTRCEHHLSA-N 183.201 2.027 0 40 AEAB CC(C)(O)c1cc(F)cc(F)c1 55191796 FJQOZZAAYQEKMN-UHFFFAOYSA-N 172.174 2.192 0 40 AEAB COc1ccc2c(c1OC)CCCN2 57937369 KZNZAWNBOBFTTA-UHFFFAOYSA-N 193.246 2.062 0 40 AEAB CC(C)COc1cccc(CCO)c1 95730380 UXSMESFOPRTDIY-UHFFFAOYSA-N 194.274 2.256 0 40 AEAB in-vitro O=C(O)[C@H]1CC[C@H](C(F)F)CC1 306856957 YYQCHCJHDZCDSW-IZLXSQMJSA-N 178.178 2.143 0 40 AEAB C[C@@H](Oc1nccs1)C1CC1 585651967 TUMUWWYDBDIAKJ-ZCFIWIBFSA-N 169.249 2.320 0 40 AEAB Cc1cccnc1O[C@H]1CCSC1 585653875 AJNSNWIQQQNPPF-VIFPVBQESA-N 195.287 2.274 0 40 AEAB CC(=O)[C@@H](C)Oc1ccc(F)cc1 1400486 VHXVWRYLKQWAKQ-MRVPVSSYSA-N 182.194 2.182 0 40 AEAB CC[C@@H]1OCCN1c1ccccc1 1723536 QIICZNOTHCHIRD-NSHDSACASA-N 177.247 2.259 0 40 AEAB CC(C)[C@H]1CC[C@H](C)[C@H]1C(=O)O 3846062 NZTAYUZDCFZKGA-DJLDLDEBSA-N 170.252 2.389 0 40 AEAB C[C@@H](O)COc1ccc(Cl)cc1 8602691 UYVYYJPYMOXMKC-SSDOTTSWSA-N 186.638 2.100 0 40 AEAB in-vitro CCOc1cc(C)cc(O)c1C 12321303 HBNWYZXGDSVJBP-UHFFFAOYSA-N 166.220 2.408 0 40 AEAB CCCNC(=O)c1ccc(C)c(F)c1 12937670 OLPDZLCIFDHABE-UHFFFAOYSA-N 195.237 2.274 0 40 AEAB O=C(C[C@@H]1C=CCC1)NC1CCCC1 12984290 OXQMLPBNPLRBLH-SNVBAGLBSA-N 193.290 2.402 0 40 AEAB CC1=C(C)C[C@H](C(=O)O)CC1 13483724 RKHBXKQTJHREJG-MRVPVSSYSA-N 154.209 2.208 0 40 AEAB Cc1ccc(-c2nc(CN)co2)cc1 19723000 BUOOJNCQAYOJQQ-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB in-vitro CC(C)n1nc(C(F)(F)F)cc1N 22637988 RTGBQXBEERUFTJ-UHFFFAOYSA-N 193.172 2.065 0 40 AEAB N=C(N)c1cc(Cl)ccc1Cl 26898004 HNEUSJFTTIQVAZ-UHFFFAOYSA-N 189.045 2.277 0 40 AEAB Cc1ccsc1CCC(=O)O 36893436 MGYPTWCGSILNOX-UHFFFAOYSA-N 170.233 2.074 0 40 AEAB in-vitro N[C@@H]1CCCC[C@@H]1Nc1ccccc1 39643025 UWISRGCDRULEQO-NEPJUHHUSA-N 190.290 2.368 0 40 AEAB CC(C)Nc1nnc(C2CC2)s1 41651050 YOHPXLKYGKSTME-UHFFFAOYSA-N 183.280 2.236 0 40 AEAB CCCNc1cc(C)c([C@H](C)O)cn1 72223208 MNKBSZZNEACKBZ-VIFPVBQESA-N 194.278 2.265 0 40 AEAB C[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1 76601281 MRSGPOUTCALJOZ-UJNFCWOMSA-N 176.215 2.121 0 40 AEAB in-vitro CCc1c(C=O)cc(C(C)=O)n1CC 78404386 MEIQLNUYFTVXBB-UHFFFAOYSA-N 193.246 2.086 0 40 AEAB CCC[C@@H](CCCn1cccn1)OC 85396370 YLPJIHIZKZWRGT-NSHDSACASA-N 196.294 2.478 0 40 AEAB C[C@H](NN)c1cc(F)ccc1Cl 104558873 XIGMXABFLQQJLH-YFKPBYRVSA-N 188.633 2.003 0 40 AEAB C1=C[C@H]2C3C4[C@@H]2CC[C@H]4[C@H]13 104927576 AYKVMHOCHHTHQN-QGPWORDESA-N 132.206 2.074 0 40 AEAB Cc1cc(S)c(N)cc1F 125326991 BQSFAQMTGCJCSK-UHFFFAOYSA-N 157.213 2.005 0 40 AEAB CC(C)C(=O)C12CC(C1)C2 238187583 GSNBDFQXZDJAQQ-UHFFFAOYSA-N 138.210 2.012 0 40 AEAB C=CC(=O)Oc1ccccc1C 1698681 GCIHZDWTJCGMDK-UHFFFAOYSA-N 162.188 2.086 0 40 AEAB CC(=O)[C@@H]1C[C@H](CCC(=O)O)C1(C)C 5632182 XVSBNFDOWQPITI-IUCAKERBSA-N 198.262 2.103 0 40 AEAB NCCCCc1ccccc1F 11596933 ORHQNVQHOIVSTR-UHFFFAOYSA-N 167.227 2.107 0 40 AEAB C/C=C\C=C\C(=O)NCCCC 17284005 DOTGTWWLQRKSJA-ZIQCHISCSA-N 167.252 2.035 0 40 AEAB CCCNCCc1cccc(OC)c1 32008700 IYHOYYLBWWKXJQ-UHFFFAOYSA-N 193.290 2.237 0 40 AEAB O=C(O)c1cc2c(F)ccc(F)c2[nH]1 37233130 OIJKDNJQZYVNGD-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB in-vitro COc1cccc(CC(=O)C2CC2)c1 38126532 HTXAACPNDIKMJJ-UHFFFAOYSA-N 190.242 2.217 0 40 AEAB in-vitro COc1ccc(C[C@H](N)C(C)C)cc1 38128702 RVYFDOMQGUWFOF-LBPRGKRZSA-N 193.290 2.221 0 40 AEAB CC(C)(N)c1ccc(F)cc1F 55238442 YCSMHINNGHMSKR-UHFFFAOYSA-N 171.190 2.159 0 40 AEAB Cc1c(F)cccc1[C@H]1C[C@@H]1CO 70452850 GYAGFOMMRGRJMV-SCZZXKLOSA-N 180.222 2.230 0 40 AEAB CCCn1ccc(CNCC(C)C)n1 70632129 HPWHVDHOXKVGMG-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB CC(C)[C@@H]1NC(=O)Cc2ccccc21 225784057 FXSXHCLSDOXMBE-LBPRGKRZSA-N 189.258 2.056 0 40 AEAB Nc1ccsc1C(F)F 575628814 AHFPWVXJJVCKNR-UHFFFAOYSA-N 149.165 2.268 0 40 AEAB C[C@H](CN(C)C)C(=O)c1ccsc1 480770 QSIISOLXWZWFAO-MRVPVSSYSA-N 197.303 2.129 0 40 AEAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](NC(N)=O)C1 5004567 HPRAFMTVRBDXCY-BBBLOLIVSA-N 198.310 2.116 0 40 AEAB Fc1ccc(Nc2ncccn2)cc1 6665763 ZDNZYULNJBSIJH-UHFFFAOYSA-N 189.193 2.359 0 40 AEAB Cc1ccnc2ccc(O)cc12 11535873 YSCLQXFVKXKSMU-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CCCc1cc([C@@H]2CCCN2)no1 12397624 IAUIEWRFLJGUJS-VIFPVBQESA-N 180.251 2.052 0 40 AEAB Cc1ccc(O[C@@H]2CCC[C@@H]2N)cc1 19273178 JAXSKSOMHTUQMM-NWDGAFQWSA-N 191.274 2.254 0 40 AEAB CC[C@H](C)[C@H](C)NC1CC1 20083087 WUJHOANSHGBYHT-YUMQZZPRSA-N 141.258 2.173 0 40 AEAB in-vitro CNc1ccc(C)cc1S 20404752 KOHZFSAVZZOJFW-UHFFFAOYSA-N 153.250 2.325 0 40 AEAB O=C(O)/C=C\c1cccc(F)c1F 33364669 NVQHKPLMLCHFSU-PLNGDYQASA-N 184.141 2.063 0 40 AEAB NC(=O)c1cc2cc(F)ccc2s1 37388222 HWVWDSSQJQIIPE-UHFFFAOYSA-N 195.218 2.139 0 40 AEAB O=C1NCCCC[C@H]1c1ccccc1 39212402 NLCYUUFUDKEHDA-NSHDSACASA-N 189.258 2.070 0 40 AEAB O=C(O)c1ncoc1C1CCCC1 43304512 QVCRFTMIZALTKZ-UHFFFAOYSA-N 181.191 2.030 0 40 AEAB CCCOc1ccc(CCO)cc1 44380542 YSJRURGXNWRWRV-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB COCCN(C)Cc1sccc1C 58151634 WUNXKUJETKQHGN-UHFFFAOYSA-N 199.319 2.135 0 40 AEAB O=Cc1cccc(F)c1N1CCCC1 95081226 GTHBDANJSODMRC-UHFFFAOYSA-N 193.221 2.238 0 40 AEAB C[C@H]1[C@@H]2C[C@H](C[C@@H]2O)C1(C)C 102985564 ZNJAOWQZASKQNE-KZVJFYERSA-N 154.253 2.049 0 40 AEAB O[C@H]1CCCc2nc(C(F)F)ccc21 242723240 YHPYZWLOYGNQPR-VIFPVBQESA-N 199.200 2.389 0 40 AEAB O=Cc1nc2cc[nH]c2cc1Cl 953106496 IAQRDYJQYKEMPA-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB Fc1ccc(Cl)cc1-n1ccnn1 1775968050 LKPFMNVGNZKDQL-UHFFFAOYSA-N 197.600 2.060 0 40 AEAB Cc1ccccc1[C@H](O)c1ccncc1 378050 YYCQXFAEQPFCBP-CYBMUJFWSA-N 199.253 2.472 0 40 AEAB CCOC(=O)c1c(C)[nH]c(CC)c1C 402232 RRIVPJGCZRTEEV-UHFFFAOYSA-N 195.262 2.371 0 40 AEAB Cc1nc(N)cc(-c2ccccc2)n1 1736161 IATXPMMDFKEEOX-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB FC(F)O[C@@H](F)C(F)(F)F 3776875 DPYMFVXJLLWWEU-PVQJCKRUSA-N 168.036 2.084 0 40 AEAB fda COC(=O)C1=C(C)c2ccccc2C1 3848287 VAFIJZGHDGTWFN-UHFFFAOYSA-N 188.226 2.189 0 40 AEAB Cc1nc(CN2CCCCC2)cs1 3888211 WMNWJJGONMPIRP-UHFFFAOYSA-N 196.319 2.437 0 40 AEAB COc1cc(N)ccc1OC(C)C 4384365 IGZFSUDKYSKVJY-UHFFFAOYSA-N 181.235 2.065 0 40 AEAB CC(C)Cn1ncc2ccc(N)cc21 11757152 BVAGEKDWDOVIBD-UHFFFAOYSA-N 189.262 2.275 0 40 AEAB C=Cc1ccsc1 14983700 BOJMHHBWYPDQQH-UHFFFAOYSA-N 110.181 2.391 0 40 AEAB in-vitro CCN(CC)c1cccc(CO)c1 19780366 ZPYKUNKNLHBYDF-UHFFFAOYSA-N 179.263 2.025 0 40 AEAB CC(C)NCc1ccc(F)cc1F 19880358 LVTPOQDGWZBUEY-UHFFFAOYSA-N 185.217 2.463 0 40 AEAB CCN1CCO[C@]1(C)CCC(C)C 25720452 LIKGLDATLCWEDN-LLVKDONJSA-N 185.311 2.491 0 40 AEAB in-vitro Cc1n[nH]c(N)c1-c1cccc(F)c1 26511316 LCWQTZUSNHGACS-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB O=C(O)c1cc2[nH]ccc2cc1F 38218620 WRWGWOQVFRKLAB-UHFFFAOYSA-N 179.150 2.005 0 40 AEAB in-vitro Cc1ccc(NN)c2ccccc12 39119040 ZCOINIHHBMGVCA-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CCC(=O)N[C@@H]1CCCc2occc21 69326414 IJHLGAIBSKYLSU-SECBINFHSA-N 193.246 2.183 0 40 AEAB CN1CCC(C)(C)c2cc(N)ccc21 71477053 BWEJCNRADFZAKH-UHFFFAOYSA-N 190.290 2.386 0 40 AEAB in-vitro CNCc1ccoc1C(F)(F)F 72220783 KMHQFRVJXQGOQX-UHFFFAOYSA-N 179.141 2.018 0 40 AEAB FC(F)c1ccc2c(c1)OCCO2 73641063 DHIZQQPTRCHBCF-UHFFFAOYSA-N 186.157 2.395 0 40 AEAB Cc1c(C=O)noc1-c1ccccc1 74279553 CFHFMNSHRAATTB-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB CC1CC(CNCC2CC2)C1 85392877 ADZUKGLPAUIMHR-UHFFFAOYSA-N 153.269 2.032 0 40 AEAB Cc1occc1CN1C(=O)CC[C@H]1C 95459465 GWDTWPVYTSYMMJ-MRVPVSSYSA-N 193.246 2.099 0 40 AEAB CC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@H]21 100935922 BJLRAKFWOUAROE-MJDLHHQISA-N 192.258 2.150 0 40 AEAB F/C=C(/F)C(F)F 113445432 ZUAQTIHDWIHCSV-OWOJBTEDSA-N 114.041 2.032 0 40 AEAB Cc1ccnc(F)c1Cl 238470164 RELMYRCPOKZADY-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB O[C@@H]1CC[C@@H]1Nc1ccccc1Cl 575456147 HDRVGTCOQFBUQR-VHSXEESVSA-N 197.665 2.275 0 40 AEAB C1COC(C2CC2)(C2CC2)C1 1638509 BKMPARRSZGALBA-UHFFFAOYSA-N 152.237 2.356 0 40 AEAB CC[C@@H]1CC(=O)c2ccccc2O1 2045262 RONHMBSIEALJBH-MRVPVSSYSA-N 176.215 2.430 0 40 AEAB N=C(c1ccccc1)N1CCCC1 3175450 SJNCNSUREXJSER-UHFFFAOYSA-N 174.247 2.108 0 40 AEAB in-vitro CCc1cccc(C)c1N[C@@H](C)CO 5140333 ALFXNLHLMQREPR-JTQLQIEISA-N 193.290 2.350 0 40 AEAB CC1=CCCC(C)(C)[C@@H]1C(=O)O 5766939 DSXREEOZPPFGJQ-QMMMGPOBSA-N 168.236 2.454 0 40 AEAB CN[C@H](C)CCc1cccs1 11631366 AYTMHPNETXRMKE-MRVPVSSYSA-N 169.293 2.289 0 40 AEAB Cc1csc([C@@H](N)CC(C)C)n1 11631840 TWPQNUCUVNAICC-QMMMGPOBSA-N 184.308 2.497 0 40 AEAB CC(C)C[C@@H](C)NC[C@H]1CCCO1 19963518 PPLXOJRVPBQEEU-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB O=C(O)c1ncsc1-c1ccco1 20357800 APOQJKDBGXKQTM-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB Cc1cccc(/C=C\C(=O)O)c1 31350348 JZINNAKNHHQBOS-WAYWQWQTSA-N 162.188 2.093 0 40 AEAB CC(=O)N1CCc2sccc2[C@@H]1C 32781377 PVFDMSGBIDVRNR-ZETCQYMHSA-N 195.287 2.214 0 40 AEAB CCNc1ccc(C)cc1N 34256551 BNXHASWEPWWAHF-UHFFFAOYSA-N 150.225 2.009 0 40 AEAB Cc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)N 36056698 PENZOSOLHRPJDU-JLLWLGSASA-N 175.275 2.446 0 40 AEAB Cc1ccc2oc(CCCN)nc2c1 37746440 WRPLDXJVDDENAC-UHFFFAOYSA-N 190.246 2.028 0 40 AEAB CCOc1cc(F)c(O)c(F)c1 38529897 OXLPDJVMIACZLM-UHFFFAOYSA-N 174.146 2.069 0 40 AEAB in-vitro COc1ccc([C@H](C)O)c(C)c1 39321413 MYORMLREPNDRJH-QMMMGPOBSA-N 166.220 2.057 0 40 AEAB O[C@@]1(C(F)(F)F)C=CCCC1 43463935 DFFKUOBCTWPVOA-LURJTMIESA-N 166.142 2.020 0 40 AEAB CCC(CC)c1cc(CN)on1 69970250 PXAXBKKGHJIYHW-UHFFFAOYSA-N 168.240 2.037 0 40 AEAB in-vitro C[C@@H](O)c1ccc(OCCF)cc1 72226506 UVUUFFFINPBWAN-MRVPVSSYSA-N 184.210 2.088 0 40 AEAB CCc1cc2[nH]ccc2cn1 89220833 DXIJDIBXPZUHFV-UHFFFAOYSA-N 146.193 2.125 0 40 AEAB N[C@]12CCC[C@@H]3C[C@@H](CC=C31)C2 100354346 KQUZWVOKRNDSPI-KKZNHRDASA-N 163.264 2.224 0 40 AEAB CCN[C@H]1CN(C)C2(CCCCC2)C1 205706635 JJJBBIYWZBIQFU-LLVKDONJSA-N 196.338 2.003 0 40 AEAB CCn1cc(NCC(C)C)c(C)n1 256053220 QNXNRSFGTQOPGD-UHFFFAOYSA-N 181.283 2.279 0 40 AEAB CCN(C)[C@@H](C)[C@@H](O)c1ccccc1 261 IRVLBORJKFZWMI-CMPLNLGQSA-N 193.290 2.060 0 40 AEAB in-man Oc1ccc2ccc3nonc3c2c1 1578490 LIYLBDBVKYFPRU-UHFFFAOYSA-N 186.170 2.082 0 40 AEAB Nc1cccc([C@@H](O)c2ccccc2)c1 1601782 LOQBFPUAVXSYAC-ZDUSSCGKSA-N 199.253 2.351 0 40 AEAB CCC(=O)Nc1ccc(Cl)c(N)c1 4549313 XTYFFONNCYYVOA-UHFFFAOYSA-N 198.653 2.271 0 40 AEAB in-vitro Cc1cc2c(ccc3nonc32)[nH]1 4843820 REIAEMABTAHNQN-UHFFFAOYSA-N 173.175 2.013 0 40 AEAB Nc1cccc(NCc2ccco2)c1 16739525 VGMOTUKUFGAOJN-UHFFFAOYSA-N 188.230 2.474 0 40 AEAB Cc1ccccc1CC(C)(C)O 19780386 NWWKYANPAPELTR-UHFFFAOYSA-N 164.248 2.308 0 40 AEAB Nc1ccc2nc(C3CC3)[nH]c2c1 19807347 OPNFPQPOXBKHMM-UHFFFAOYSA-N 173.219 2.023 0 40 AEAB C[C@H]1CNc2cccc(F)c2O1 62498552 RFIWEHRGSCISHJ-LURJTMIESA-N 167.183 2.019 0 40 AEAB in-vitro CC(=O)c1ncccc1C(F)(F)F 71788937 DOZJVJQXOFNIKJ-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB O=c1cc(C2CCCC2)[nH]c(=S)[nH]1 78676384 LSMDQPCYPUUBCI-UHFFFAOYSA-N 196.275 2.090 0 40 AEAB CCc1ccc(CCC(C)=O)nc1 89261628 YKJFSJRWKNXHKO-UHFFFAOYSA-N 177.247 2.166 0 40 AEAB Oc1ccc(O)c2c1[C@H]1CC[C@H]2C1 100118795 JYHNNCBQCSLFQM-BQBZGAKWSA-N 176.215 2.463 0 40 AEAB COc1cc2nc(C)sc2cc1N 227034 RHXTVXUTSAGLOS-UHFFFAOYSA-N 194.259 2.196 0 40 AEAB in-vitro Cc1csc2[nH]c3ccccc3[n+]12 1648620 NAVVCVXQHMJHJA-UHFFFAOYSA-O 189.263 2.277 0 40 AEAB C[C@@H](Cc1ccccc1F)C(=O)O 9280437 JDWUYNKWOVASPA-ZETCQYMHSA-N 182.194 2.089 0 40 AEAB in-vitro COC(=O)[C@H](C)Cc1ccccc1 15014940 ZQDZXEFWUCNPMG-SECBINFHSA-N 178.231 2.038 0 40 AEAB CC(C)OCC(F)(F)C(F)F 17546919 AJYUHNNHKGHLPY-UHFFFAOYSA-N 174.137 2.312 0 40 AEAB CC[C@](C)(C(=O)O)N1CCCC[C@@H]1C 22122792 SZVRAUQPCWMMOW-GXSJLCMTSA-N 199.294 2.114 0 40 AEAB Clc1cc(-c2ccco2)ncn1 26420738 WAUKFQGBIOXSOH-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB COC(=O)C(C)(C)Oc1ccccc1 33606221 UAQIYYDCUSJYRL-UHFFFAOYSA-N 194.230 2.017 0 40 AEAB C[C@H]1[C@H]2C[C@H](CC23OCCO3)C1(C)C 34529327 WHQKRYIZYBWNIB-IVZWLZJFSA-N 196.290 2.432 0 40 AEAB Cc1ncc2n1Cc1ccccc1-2 35682896 VWQYVEGSPDSPGH-UHFFFAOYSA-N 170.215 2.220 0 40 AEAB CCOC(=N)c1ccccc1F 39200895 ZILJLCKRBMDVQV-UHFFFAOYSA-N 167.183 2.188 0 40 AEAB N=C(N)CCc1cccc(Cl)c1 71499255 JIYLPEUMXWLNSR-UHFFFAOYSA-N 182.654 2.209 0 40 AEAB Cc1ccc2c(c1N)CCCC2 75545025 YFJFZNVQVIHIRU-UHFFFAOYSA-N 161.248 2.456 0 40 AEAB O=C(O)c1cc(Cl)nc(C2CC2)c1 82910926 CSZABJNHCVVZMX-UHFFFAOYSA-N 197.621 2.311 0 40 AEAB CCOc1cc(C)c(CO)c(C)c1 83224906 HLRANDSNUVLFOX-UHFFFAOYSA-N 180.247 2.194 0 40 AEAB CCCO[PH](=O)OCCC 102026808 PVBGKAMVCZUNFQ-UHFFFAOYSA-N 166.157 2.229 0 40 AEAB CCn1ncc2c1N[C@@H](C(C)C)CC2 225813135 VCUGFZZSBTWPRT-SNVBAGLBSA-N 193.294 2.286 0 40 AEAB COCCCC1CC(C)C1 252509944 YYXLGTNENPTQMH-UHFFFAOYSA-N 142.242 2.459 0 40 AEAB Nc1nc(Cl)c(C(F)F)s1 575628837 CNCDLRJFVHGNDT-UHFFFAOYSA-N 184.598 2.316 0 40 AEAB CCn1c([C@@H](C)O)nc2ccccc21 210236 JDTYBLPYFVFWHB-MRVPVSSYSA-N 190.246 2.110 0 40 AEAB in-vitro CC(=O)N[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 390877 PNZAEYAVGJMPAY-HOSYDEDBSA-N 195.306 2.337 0 40 AEAB CC1CCN(C(=O)c2ccco2)CC1 572879 VGSVLEGVCRJZLH-UHFFFAOYSA-N 193.246 2.152 0 40 AEAB CC(C)[C@@]12CC[C@](C)(O)[C@@H]1C2 968131 KXSDPILWMGFJMM-GUBZILKMSA-N 154.253 2.194 0 40 AEAB biogenic,in-man CC(=O)Nc1c(C)cccc1F 1600006 MRXYBDGXZQJVSF-UHFFFAOYSA-N 167.183 2.093 0 40 AEAB C[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C 1600997 QKGNSWNKNMFYRE-BIIVOSGPSA-N 152.237 2.258 0 40 AEAB OC/C=C/c1cccc(Cl)c1 1617525 WKUYJSAYZXQXSD-DUXPYHPUSA-N 168.623 2.346 0 40 AEAB CC[C@@H](C)[C@H](C)C(C)=O 1680228 YGXOERUAAWTDEV-RQJHMYQMSA-N 128.215 2.258 0 40 AEAB CC(C)C(C)(C(=O)O)C(C)C 1689861 OWEMTCOXFULTNW-UHFFFAOYSA-N 158.241 2.389 0 40 AEAB CCCC(CCC)N(CC)CCO 1690879 LJEPBETVPDIRFG-UHFFFAOYSA-N 187.327 2.269 0 40 AEAB CC1(C)C[C@H]2C[C@](C)(CN2)C1 3958325 FRAKHUZTNLUGPB-WPRPVWTQSA-N 153.269 2.175 0 40 AEAB C[C@H]1CCCCN1c1ncccc1N 20317317 YXEBYYZOEUAFTQ-VIFPVBQESA-N 191.278 2.043 0 40 AEAB CCc1cc(C)nc(Cl)n1 32192456 QBZNYNDSHAHUFZ-UHFFFAOYSA-N 156.616 2.001 0 40 AEAB Nc1cc(F)c(N2CCCC2)c(F)c1 36379481 BYXVCGIKBCSCLE-UHFFFAOYSA-N 198.216 2.147 0 40 AEAB in-vitro Cc1cc(C)cc(C[C@@H](C)O)c1 38077256 JGKURXXWNXESAR-SNVBAGLBSA-N 164.248 2.227 0 40 AEAB OCC[C@@H]1C[C@H]1c1ccccc1 38949194 IVRVDDJTISEWSZ-MNOVXSKESA-N 162.232 2.173 0 40 AEAB Cc1ccc(NCc2ncc[nH]2)cc1 49714596 ATIYLYMBOVGMCX-UHFFFAOYSA-N 187.246 2.330 0 40 AEAB CC[C@H](N)c1cc(OC)cc(OC)c1 74244373 YWGGHZCOYWJAAO-NSHDSACASA-N 195.262 2.114 0 40 AEAB Nc1cc2ccccc2c(Cl)n1 75568912 IUXVAIRMPDVFDK-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB Cc1ccncc1NC(=O)C(C)(C)C 82432162 XHLCWNUKKFRJBF-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB CC1(C)C(=O)C[C@@H]1Oc1ccccc1 85504118 RYZGTHNBUVZXMV-NSHDSACASA-N 190.242 2.433 0 40 AEAB in-vitro C[C@]12CC[C@H]3[C@@H](C[C@@]31C)C2=O 169795863 GKZKZITYBMINAL-KDDQHCCQSA-N 150.221 2.012 0 40 AEAB CCC(CC)NC(=O)c1ccccn1 232591764 WWMKGAKZPDDVQQ-UHFFFAOYSA-N 192.262 2.000 0 40 AEAB Cc1cc(N(C)CC2CCC2)ncn1 336364549 WNCNZZKUYHLQSH-UHFFFAOYSA-N 191.278 2.021 0 40 AEAB CC(C)OC(=O)N1CCCCC1 1676568 NVMHDJQDTCMXLH-UHFFFAOYSA-N 171.240 2.017 0 40 AEAB CCCCN(C#N)CCCC 1693399 SOGFATPCYLMCMQ-UHFFFAOYSA-N 154.257 2.370 0 40 AEAB CC1(C)[C@@H]2CCC(=O)O[C@H]1CC2 1702857 YHPHLLXOGWABGU-YUMQZZPRSA-N 168.236 2.128 0 40 AEAB c1cnc2[nH]c3c(c2c1)CCCC3 2525024 XHIYUWFLVSLVBJ-UHFFFAOYSA-N 172.231 2.442 0 40 AEAB CCNCCc1ccc(Cl)cc1 11755864 QUVTTYBFMDDFBM-UHFFFAOYSA-N 183.682 2.492 0 40 AEAB CC(=O)[C@@H](C(=O)CC(C)C)C(C)C 31623809 SRCAIEYHDWDRMV-NSHDSACASA-N 184.279 2.463 0 40 AEAB C[C@@H]1CCc2ccccc2[C@H]1O 32143233 UMUJQRABWPODKX-KCJUWKMLSA-N 162.232 2.302 0 40 AEAB CCCC(=O)CC(=O)C(C)(C)C 34410096 KBOBBVDOPFIWIT-UHFFFAOYSA-N 170.252 2.361 0 40 AEAB CSC(=N)c1ccccc1 38340849 YSVFNBWEWVQSTK-UHFFFAOYSA-N 151.234 2.375 0 40 AEAB COc1cccc(-c2c[nH]cn2)c1 41198831 BGMJZDBEIHGNEJ-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB in-vitro Cc1cc(F)ccc1C[C@@H](C)N 44460939 SPUZCOUJPWSYHA-MRVPVSSYSA-N 167.227 2.024 0 40 AEAB CSc1cc(N)ccc1C 53735716 VKBGYPQRTVRCDG-UHFFFAOYSA-N 153.250 2.299 0 40 AEAB COc1cccc(CC(C)(C)O)c1 58519575 BZEQNFVPYDJAOS-UHFFFAOYSA-N 180.247 2.009 0 40 AEAB CCC(=O)c1ccc(NC2CC2)nc1 72225694 UQLYTPNDFYEXNM-UHFFFAOYSA-N 190.246 2.249 0 40 AEAB C[C@H](O)c1nc2ccc(F)cc2s1 75852911 KMABBBXOJRAOKB-YFKPBYRVSA-N 197.234 2.489 0 40 AEAB C[C@@H](O)Cc1ccc(Cl)c(F)c1 84286739 LQVXWBQFLBAVFL-ZCFIWIBFSA-N 188.629 2.402 0 40 AEAB N[C@@H]1CC(F)(F)c2ccccc21 95347742 NLPCBZZHVKKYRP-MRVPVSSYSA-N 169.174 2.182 0 40 AEAB O=C(O)c1cccnc1C1CCC1 95483718 KIBLGWGIEQTLJE-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB CC(C)CC1CC(CO)C1 96511764 PHFKCIGYNNVJQW-UHFFFAOYSA-N 142.242 2.051 0 40 AEAB CCc1cccc(F)c1C=O 98210193 IJPPJBGCNSPUFE-UHFFFAOYSA-N 152.168 2.201 0 40 AEAB in-vitro Nc1c(Cl)ncc2c1CCCC2 256051440 JECDJQGOSQPBFK-UHFFFAOYSA-N 182.654 2.196 0 40 AEAB OCc1ccc(C23CC(F)(C2)C3)cc1 258834099 NZGXWJUGRHEBJG-UHFFFAOYSA-N 192.233 2.323 0 40 AEAB Nc1cccc(C2CC(F)C2)c1 259678308 JAXBDTILGXPCQD-UHFFFAOYSA-N 165.211 2.484 0 40 AEAB CC(C)OC(=O)OCC(C)(F)F 1083809185 UQORWNRRZAPKNM-UHFFFAOYSA-N 182.166 2.203 0 40 AEAB C[C@H]1CN=C(NC2CCCCC2)S1 135007 YTOWYFLOSOHRDY-QMMMGPOBSA-N 198.335 2.400 0 40 AEAB in-vitro [O-][n+]1ccccc1/C=C\c1ccccc1 5004753 HLPYKDBFDQXXAM-KTKRTIGZSA-N 197.237 2.490 0 40 AEAB CC(=O)[C@@H](C)CCc1ccccn1 15906876 JODIMRKXLIATKF-VIFPVBQESA-N 177.247 2.239 0 40 AEAB CCCN(CCC)c1ncccc1N 20317263 RPVZLYRKLVRUEY-UHFFFAOYSA-N 193.294 2.290 0 40 AEAB CC[C@H]1CCc2nc(N)sc2C1 22173470 IQLLIONGOOBBMW-LURJTMIESA-N 182.292 2.240 0 40 AEAB in-vitro CCOC(=O)/C=C/c1cccs1 33845154 GFRCDOMEJDUQGT-AATRIKPKSA-N 182.244 2.324 0 40 AEAB OCCC1C2CC3CC(C2)CC1C3 34539286 RBCVHZUCLVUJGR-UHFFFAOYSA-N 180.291 2.441 0 40 AEAB Nc1ccc(-c2cccc(F)c2)nc1 41204079 IMIGZVVRMOBRNL-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 69851214 KLNFGQMAZRFKQP-GHMZBOCLSA-N 195.237 2.005 0 40 AEAB in-vitro CCc1c[nH]c2ncnc(Cl)c12 72233253 HXTUOLGGMWNTJZ-UHFFFAOYSA-N 181.626 2.174 0 40 AEAB CCOC(OCC)n1cnc(C)c1C 79052186 PHYGAOITVIKMFJ-UHFFFAOYSA-N 198.266 2.029 0 40 AEAB CC[C@H](CCOC)CNCC1CC1 85396488 FERALACIVYTICC-SNVBAGLBSA-N 185.311 2.049 0 40 AEAB Cc1cc(Cl)nc(C2(C)CC2)n1 87548814 QTMMWYDZXWYFHS-UHFFFAOYSA-N 182.654 2.490 0 40 AEAB c1cnc2c(c1)[nH]c1ccncc12 91244413 MWBZYDYMADOGKQ-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB CC[C@H](C)OCC(C)(F)F 1083807967 LMXYXQBFWIHGPS-LURJTMIESA-N 152.184 2.457 0 40 AEAB O=C(Nc1nccs1)C1CCCC1 68305 UJWVDJUAAOOCTO-UHFFFAOYSA-N 196.275 2.272 0 40 AEAB Cc1ccc(-c2nnc(C)o2)cc1 115385 FIYBFWOENIDUSK-UHFFFAOYSA-N 174.203 2.353 0 40 AEAB C/C=C/[C@@H](O)CCCC 1609510 WGDUEFYADBRNKG-YZCDNWJKSA-N 128.215 2.114 0 40 AEAB endogenous,in-man NCCCCCCN1CCCCCC1 4226802 QFJYBVLPFAIGBY-UHFFFAOYSA-N 198.354 2.382 0 40 AEAB CCCCCC[C@H](CC)NCCO 5524264 ODJXRTQEBHYWIS-NSHDSACASA-N 187.327 2.317 0 40 AEAB C[C@@H]1CC(CO)C[C@@H](C)C1 6037946 GEVHTUNKMMCORO-YUMQZZPRSA-N 142.242 2.051 0 40 AEAB Cc1ccccc1-c1c(C)n[nH]c1N 19045571 LLVYJCCODYKXQQ-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB C[C@H](O)CCCCCCCCO 36458946 BRBMYNGGGPTKKL-JTQLQIEISA-N 174.284 2.090 0 40 AEAB Cc1cc(C)cc([C@@H](C)O)c1 37746060 RHBAJFPGUNNLFA-SECBINFHSA-N 150.221 2.357 0 40 AEAB O=Cc1cc(F)c2[nH]ccc2c1 45802892 ZOFORZIQIUMVKE-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB COc1ccccc1[C@H]1CCC[C@@H]1O 53751773 VKPWQSCURHLAGT-KOLCDFICSA-N 192.258 2.324 0 40 AEAB NCC1(c2cc(F)ccc2F)CCC1 82910013 UXTMPYFVAPACAR-UHFFFAOYSA-N 197.228 2.345 0 40 AEAB O=C(O)CC1=CCCCCC1 84230153 CTDNKAVGZOIRMI-UHFFFAOYSA-N 154.209 2.352 0 40 AEAB COc1ccc(C2([C@@H](C)O)CC2)cc1 84352676 DFWSPIZZHQPJPG-SECBINFHSA-N 192.258 2.108 0 40 AEAB c1ccc(Oc2cn[nH]c2)cc1 95095549 HFTJQQXSBZDGKX-UHFFFAOYSA-N 160.176 2.202 0 40 AEAB OC1[C@H]2CC[C@H]1c1ccccc12 104100469 HEKIGGFOVMNILV-UWVGGRQHSA-N 160.216 2.022 0 40 AEAB COC(=O)c1cc(C)n(C(C)C)c1C 223696371 DDYIECRRXRFUHO-UHFFFAOYSA-N 195.262 2.472 0 40 AEAB CNc1cccccc1=S 245218 AWURXEXTSBUSQH-UHFFFAOYSA-N 151.234 2.458 0 40 AEAB CCn1c(C(=O)O)cc2oc(C)cc21 5135020 VPPKURVZOYRWIO-UHFFFAOYSA-N 193.202 2.261 0 40 AEAB CCC(=O)NCCCc1ccccc1 5427964 AMHHACRZBSECQT-UHFFFAOYSA-N 191.274 2.145 0 40 AEAB COc1c(C)cc(C)cc1C(=O)O 8575874 WEUQEKDZMFUQFT-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB in-vitro Cc1ccc(CSC(=N)N)cc1C 15777667 MNBQKGAVBYENKG-UHFFFAOYSA-N 194.303 2.430 0 40 AEAB Cc1ccccc1[C@H]1C[C@@H]1[C@@H](C)N 20392113 PENZOSOLHRPJDU-YUSALJHKSA-N 175.275 2.446 0 40 AEAB O=Cc1c[nH]nc1-c1ccccc1F 20417841 BENGWFNHUIVIBV-UHFFFAOYSA-N 190.177 2.028 0 40 AEAB in-vitro S=c1[nH]cc(-c2cccnc2)[nH]1 22062042 HIXVFTDHZZYSLX-UHFFFAOYSA-N 177.232 2.134 0 40 AEAB in-vitro CCCc1noc(N)c1CCC 26512411 NSSZJFBWHVTCNO-UHFFFAOYSA-N 168.240 2.162 0 40 AEAB Cc1ccc(CN(C)C(=O)C(C)C)o1 32667699 KBGUTWDUYOVUCT-UHFFFAOYSA-N 195.262 2.202 0 40 AEAB Nc1c(F)cccc1N1CCCCC1 37419018 JPFBDPHCWCWSNU-UHFFFAOYSA-N 194.253 2.398 0 40 AEAB Nc1ccc(F)c(-c2ccncc2)c1 47212807 RGFAOBXVEJMYRE-UHFFFAOYSA-N 188.205 2.470 0 40 AEAB CC(C)COc1c(N)cccc1F 67800864 OTZYSFFXNXHFPA-UHFFFAOYSA-N 183.226 2.443 0 40 AEAB O=C(O)C1(CC2CC2)CCCC1 71256949 ZHTMNMNQERVGTH-UHFFFAOYSA-N 168.236 2.432 0 40 AEAB Cc1cc(C=O)c2cc[nH]c2c1 82405529 QIHLKRXSINRHNK-UHFFFAOYSA-N 159.188 2.289 0 40 AEAB C[C@H]1C[C@H]1COc1cccc(N)c1 85391679 FGKSZIXQCKFVBB-IUCAKERBSA-N 177.247 2.304 0 40 AEAB Cc1cc(CO)c(Cl)cc1F 87974262 NAGXSVRJVFABPA-UHFFFAOYSA-N 174.602 2.280 0 40 AEAB Cc1ccc(COC[C@H](C)N)cc1C 89262646 HYJUBBLRKGOODK-NSHDSACASA-N 193.290 2.167 0 40 AEAB CCc1ccc2c(c1)[C@H](C)CNC2 96526141 HWONVCYSDIJVGN-SECBINFHSA-N 175.275 2.456 0 40 AEAB CCOCCCN[C@@H]1C[C@H]2CC[C@H]1C2 101616994 QHBITDUNPLLSQP-SDDRHHMPSA-N 197.322 2.191 0 40 AEAB O=C(O)[C@@H]1CCCCC12CCC2 107404320 APHMZDHNBWVDIT-QMMMGPOBSA-N 168.236 2.432 0 40 AEAB CCCOCc1cccc(N)c1F 229764740 KYPCHVFAMCQHDQ-UHFFFAOYSA-N 183.226 2.335 0 40 AEAB Cc1ccc(OCC2CC=CC2)nn1 585651092 KCCSGRYPHFPJGW-UHFFFAOYSA-N 190.246 2.130 0 40 AEAB Cc1nc2sc(C)c(C)c2c(=O)o1 160447 HHWNFKZQMXLMMX-UHFFFAOYSA-N 195.243 2.175 0 40 AEAB CCOC(=O)Nc1ccccc1F 1682749 YVIXKPDPDSXCBY-UHFFFAOYSA-N 183.182 2.394 0 40 AEAB CC1(C)OC(=O)[C@@H](c2ccccc2)O1 2043336 JKKLKPFEVGIRGI-SECBINFHSA-N 192.214 2.037 0 40 AEAB biogenic,in-vitro CCSC1=NCCCS1 5048880 JRBQGDQIFYUHOT-UHFFFAOYSA-N 161.295 2.232 0 40 AEAB C[C@H]1C[C@H]1C(=O)N[C@H]1CCCC[C@H]1C 5662505 URSHPEXHKVYLIY-YTWAJWBKSA-N 195.306 2.337 0 40 AEAB N[C@H]1CCC[C@H]1Oc1ccc(F)cc1 23068041 RIUWAHYTEDRWGD-WDEREUQCSA-N 195.237 2.084 0 40 AEAB CCN1CCC[C@H]1c1ccoc1 72221591 NWJFHBBCLCJSAI-JTQLQIEISA-N 165.236 2.436 0 40 AEAB Cc1cc2[nH]c(N)nc2cc1Cl 73638093 RRJIGHUKYPLKIW-UHFFFAOYSA-N 181.626 2.107 0 40 AEAB Cc1cc(C(=O)O)c(F)c(F)c1F 75838785 LQZDLWIPIVCIDB-UHFFFAOYSA-N 190.120 2.111 0 40 AEAB Clc1cc2[nH]cnc2nc1Cl 77054731 UWYSZYFNTMSWDF-UHFFFAOYSA-N 188.017 2.265 0 40 AEAB in-vitro Cc1ccn(-c2ccccc2C)n1 83119857 MXLOIOJFGBOPBQ-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB Oc1ccc2c(c1)CCCCN2 83428665 FYVFFEANXWIMHW-UHFFFAOYSA-N 163.220 2.140 0 40 AEAB CC[C@@H](CCOC)CNCC1CC1 85396486 FERALACIVYTICC-JTQLQIEISA-N 185.311 2.049 0 40 AEAB COc1ccc(F)c2nc(N)sc12 87287185 IQXRVJKGCASHMM-UHFFFAOYSA-N 198.222 2.026 0 40 AEAB N[C@@]12CCC[C@H]3C[C@@H](CC=C31)C2 100074442 KQUZWVOKRNDSPI-WCABBAIRSA-N 163.264 2.224 0 40 AEAB CC(C)c1csc(N)c1 103624549 MYEMSHYVOORKHV-UHFFFAOYSA-N 141.239 2.454 0 40 AEAB CC(=O)OC[C@H]1C[C@H]2C=C[C@@H]1CC2 138742686 JXDQGPOVAYXKBT-HBNTYKKESA-N 180.247 2.152 0 40 AEAB O=C(CF)c1ccccc1Cl 219441627 MKGFBOGOIZANGC-UHFFFAOYSA-N 172.586 2.492 0 40 AEAB CCC1CC(c2n[nH]cc2C(=O)O)C1 685937259 DZEBROZSROSBTG-UHFFFAOYSA-N 194.234 2.012 0 40 AEAB CC[C@@H](C)C(=O)Nc1cc(C)ccn1 477536 GKYQSWGIJXEZOM-SECBINFHSA-N 192.262 2.375 0 40 AEAB CC(C)(C)CCSC(=N)N 1646240 TVROCQFGHRRRKW-UHFFFAOYSA-N 160.286 2.049 0 40 AEAB CCOC(=O)OCc1ccccc1 1656048 FJLGSLSITVQVRJ-UHFFFAOYSA-N 180.203 2.360 0 40 AEAB CCCC[C@@H](CC)COCC(=O)O 2382848 JSKVIEVGEWNVBN-SECBINFHSA-N 188.267 2.304 0 40 AEAB O=C1c2ccccc2C[C@H]2C=CC=CN12 3847868 JIZCUNVAAHORBG-LLVKDONJSA-N 197.237 2.137 0 40 AEAB Cc1cc(Cl)c(O)c(C=O)c1 4299105 OEUMLWRWURKDRL-UHFFFAOYSA-N 170.595 2.167 0 40 AEAB CCOc1ccc(CN)cc1Cl 8728881 UYKPNTVWIUIXFD-UHFFFAOYSA-N 185.654 2.197 0 40 AEAB in-vitro Cc1c(F)ccc2cc(C=O)n(C)c12 16941655 NUDRMBQZMKFWBJ-UHFFFAOYSA-N 191.205 2.438 0 40 AEAB in-vitro COc1cccc2c1OC(C)(C)C2 34080217 WREYMLLHWAHIPD-UHFFFAOYSA-N 178.231 2.409 0 40 AEAB O=C(O)c1coc(C2CCCC2)n1 51075280 HMFSEYJFLNQHOM-UHFFFAOYSA-N 181.191 2.030 0 40 AEAB C[C@H]1CCC[C@@]2(CCNC2)C1 51955361 ZQJVCEZBGRSPCT-VHSXEESVSA-N 153.269 2.176 0 40 AEAB Cc1cccc(CNc2cccnn2)c1 52830857 LDKOJOAHPXILGG-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CC(F)(F)c1cccc(C(=O)O)c1 98213469 DWMFGAQGWWWTBF-UHFFFAOYSA-N 186.157 2.497 0 40 AEAB in-vitro COC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102582751 ZLMBIBYKVIDMHO-XKNYDFJKSA-N 197.278 2.167 0 40 AEAB ClC12CC(Br)(C1)C2 137371104 KSXIUDYIBUAQBW-UHFFFAOYSA-N 181.460 2.295 0 40 AEAB Nc1c(F)ccc(C(F)(F)F)c1N 169798133 MQHMPDMXLWUOGH-UHFFFAOYSA-N 194.131 2.009 0 40 AEAB CCc1ccc(CNC(C)C)n1C 226019433 JPQRDGLPURDMBP-UHFFFAOYSA-N 180.295 2.086 0 40 AEAB CC(=O)[C@H]1C[C@H]2CC(C)(C)[C@H]1CC2=O 245380289 VQLRIBXOLZWCTH-AEJSXWLSSA-N 194.274 2.217 0 40 AEAB C=CC(=O)OCC(CC)CC 1693290 JGRXEBOFWPLEAV-UHFFFAOYSA-N 156.225 2.152 0 40 AEAB CCC1(C)OCC(C)(C)CO1 1693598 RBTXIAALRNDVLT-UHFFFAOYSA-N 158.241 2.186 0 40 AEAB C[C@H]1CO[C@](C)(c2ccccc2)O1 1693649 CIHKNVXTQCYONS-ONGXEEELSA-N 178.231 2.295 0 40 AEAB CC(=O)CC(=O)O[C@H]1CCC[C@H](C)C1 1694335 OIAKUTVNEUKVMM-WPRPVWTQSA-N 198.262 2.087 0 40 AEAB Cn1ccc(CNc2ccccc2)n1 2536309 RHBPVRNJIXJHCJ-UHFFFAOYSA-N 187.246 2.032 0 40 AEAB N[C@H](CC(=O)O)C1CCCCCCC1 2597522 CRQLSRXQXOSGQN-SNVBAGLBSA-N 199.294 2.149 0 40 AEAB Cc1ccccc1CC[C@@H](C)N 37408521 GVFSPWKMTJEPPE-SNVBAGLBSA-N 163.264 2.275 0 40 AEAB CCc1ccc(C(=O)N[C@H](C)CC)o1 40082012 HLURHFXPDYEOBT-MRVPVSSYSA-N 195.262 2.370 0 40 AEAB O=C1NC[C@@H](c2ccc(Cl)cc2)O1 41209191 YYDPCJMGIXOELE-QMMMGPOBSA-N 197.621 2.121 0 40 AEAB CN[C@H]1CCC[C@H]1C(C)(C)C 60716050 JLRGFRIGTQDSHN-BDAKNGLRSA-N 155.285 2.421 0 40 AEAB CC1(C)CCc2nc(C=O)sc2C1 70655012 LSYLNLXNKTVDQH-UHFFFAOYSA-N 195.287 2.471 0 40 AEAB C[C@H](O)c1ccc(O)cc1Cl 71463945 JNRWILIWNKRJJV-YFKPBYRVSA-N 172.611 2.099 0 40 AEAB C[C@H]1Cc2c(F)cc(F)cc2C1=O 83138126 VHFPRJDKCGMOCA-YFKPBYRVSA-N 182.169 2.340 0 40 AEAB CNCc1ccc(C(F)(F)F)o1 83273032 KETTZBRKTURCEM-UHFFFAOYSA-N 179.141 2.018 0 40 AEAB CC(C)NC[C@H](C)C1CC1 85393873 RECXEKUBWMPINT-QMMMGPOBSA-N 141.258 2.031 0 40 AEAB NCC[C@@H]1C[C@@H]1c1ccccc1 95093970 YTMZXULWGKVGFM-GHMZBOCLSA-N 161.248 2.139 0 40 AEAB O=Cc1nc(-c2ccccc2)co1 108277596 DAVKOKYSIKFDJK-UHFFFAOYSA-N 173.171 2.154 0 40 AEAB CC1(C)[C@H]2CC[C@@H](CCO)[C@H]1C2 143529700 RCRVMCSPZAMFKV-LPEHRKFASA-N 168.280 2.441 0 40 AEAB O[C@@H]1CC[C@H]1Oc1ccccc1Cl 196320516 BWKMFOOXKPSPEX-PSASIEDQSA-N 198.649 2.242 0 40 AEAB Cc1ccc(C[C@H]2C[C@H]2C(=O)O)cc1 216172491 ZWMANMDFOKRQDJ-WDEREUQCSA-N 190.242 2.258 0 40 AEAB N[C@H]1CC[C@H](Cc2cccnc2)CC1 257253947 KAYWLUMMTSYIHA-UMSPYCQHSA-N 190.290 2.142 0 40 AEAB CC(C)OCc1ccnn1C(C)C 408716058 IKMZCRWUTDHFBU-UHFFFAOYSA-N 182.267 2.389 0 40 AEAB Cc1cccc(C)c1C1(CN)CC1 685937342 QCQVRPAGNYCOPP-UHFFFAOYSA-N 175.275 2.294 0 40 AEAB COC(=O)C[C@H](C)c1ccccc1 391861 DSWKGCIHFICHAC-VIFPVBQESA-N 178.231 2.353 0 40 AEAB CC[C@H](C)CCC(=O)[C@@H](C)C(=O)O 1868400 YCBGDUYSSZBBNC-JGVFFNPUSA-N 186.251 2.103 0 40 AEAB CCCCNC(=O)c1ccc(F)cc1 2058290 PGODVSMUHIPZKL-UHFFFAOYSA-N 195.237 2.356 0 40 AEAB O[C@H]1C[C@@H]2CC[C@]13CCCC[C@@H]23 4538255 FFQZFIRXNJIVAT-NAKRPEOUSA-N 166.264 2.338 0 40 AEAB Cc1cc(C)c2c(c1)OCC[C@H]2N 11849009 HHODEWZJKOQGAK-SECBINFHSA-N 177.247 2.086 0 40 AEAB Nc1cc(CC2CCCCC2)[nH]n1 34939703 XNVIUFYBFOAEOH-UHFFFAOYSA-N 179.267 2.115 0 40 AEAB O=C1c2ccccc2CC12CC2 71489045 GKZPWJCAKGHVSS-UHFFFAOYSA-N 158.200 2.206 0 40 AEAB C=Cc1cccnc1Br 95628594 VVJSMUIAQFEMAW-UHFFFAOYSA-N 184.036 2.487 0 40 AEAB Clc1cncc2cocc12 96675816 BFGOKEKXSZFEPM-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB C[C@H]1[C@@H]2C[C@@H](C[C@H]1CN)C2(C)C 100461831 MUOITVAMHSVXLO-RGOKHQFPSA-N 167.296 2.263 0 40 AEAB C[C@H]1[C@@H](C(=O)O)C[C@@H]2C[C@@H]1C2(C)C 104220850 YCJJWXPLEWSYFQ-KZVJFYERSA-N 182.263 2.389 0 40 AEAB CCCCNC(C)(C)P(=O)=O 137462250 YHLWPOLSPCBOPC-UHFFFAOYSA-N 177.184 2.285 0 40 AEAB C[C@@H]1c2ccccc2CC[C@H]1N 141313590 SQBPDFBRNAMLBA-LDYMZIIASA-N 161.248 2.064 0 40 AEAB COC(=O)[C@@H]1CC[C@H]1c1ccccc1 217790317 HYKSBYAKIAMERH-WDEREUQCSA-N 190.242 2.353 0 40 AEAB CC[C@@H](C)N[C@H]1CSC1(C)C 306288357 MNTCWFXMSKSZKY-SFYZADRCSA-N 173.325 2.269 0 40 AEAB CC(=O)c1nc2cc[nH]c2cc1Cl 952993944 XILDOXILHXEHFJ-UHFFFAOYSA-N 194.621 2.419 0 40 AEAB CC1(C)[C@@H]2CCC(=O)O[C@@H]1CC2 1702859 YHPHLLXOGWABGU-JGVFFNPUSA-N 168.236 2.128 0 40 AEAB COc1ccc(CCF)cc1 1726700 USPPMWLAFNSZLM-UHFFFAOYSA-N 154.184 2.207 0 40 AEAB CC1=C[C@@H]2CC=CC[C@H](C1)N2 4993047 LJUZCOHRRJZVMB-VHSXEESVSA-N 149.237 2.013 0 40 AEAB CCCC1=N[C@H](C)CS1 5417591 AXUUZBVFOLXSFC-ZCFIWIBFSA-N 143.255 2.320 0 40 AEAB Cc1nn(-c2ccccc2)c2[nH]ncc12 8300390 BYNXUYGJXTVKJU-UHFFFAOYSA-N 198.229 2.057 0 40 AEAB CCCCOc1cccc(CN)c1 11956172 RFECGYGOELAKNP-UHFFFAOYSA-N 179.263 2.324 0 40 AEAB in-vitro CCOc1cccc(C[C@@H](C)CN)c1 11975057 UDYPFJSLIRYBJY-SNVBAGLBSA-N 193.290 2.223 0 40 AEAB CC(=O)CCn1cnc2ccccc21 20303516 ZPAIGQDQDVCVIP-UHFFFAOYSA-N 188.230 2.015 0 40 AEAB Cc1cc(C)c(N2CCCC2)c(N)c1 22121921 YNZYURVSVOXJIR-UHFFFAOYSA-N 190.290 2.486 0 40 AEAB CC(=O)N1CCC[C@H]2CCCC[C@@H]21 32819466 ISGKWYUBDFRQKA-MNOVXSKESA-N 181.279 2.188 0 40 AEAB CC1(C)CCOc2cc(O)ccc21 34731186 YNFBIZVAQXHRJE-UHFFFAOYSA-N 178.231 2.452 0 40 AEAB Cc1cc2cc(O)ccc2cn1 39060283 SGMNYHIVWXVNDA-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB CC[C@H](C(=O)O)c1ccccc1F 41201945 CTOTUHUHXLZDPP-ZETCQYMHSA-N 182.194 2.404 0 40 AEAB NC[C@@H]1CCOc2ccc(Cl)cc21 41209208 BCCVHOXUVJYUQA-ZETCQYMHSA-N 197.665 2.165 0 40 AEAB COCc1cc(Cl)nc(C2CC2)n1 51700227 FYSJRKGKIBKJTQ-UHFFFAOYSA-N 198.653 2.154 0 40 AEAB CCCC(=O)NOCc1ccccc1 58369220 CZRZGHLNUUOGNL-UHFFFAOYSA-N 193.246 2.035 0 40 AEAB N[C@H]1CCNc2cc(Cl)ccc21 68575576 XGIXGPYARXCPKW-QMMMGPOBSA-N 182.654 2.155 0 40 AEAB c1cnc2nc(-c3ccncc3)oc2c1 74327536 JIZWSKGUJOYVOK-UHFFFAOYSA-N 197.197 2.285 0 40 AEAB Fc1ccc(Oc2nncs2)cc1 75252506 WLEWHSIGXAZYMQ-UHFFFAOYSA-N 196.206 2.470 0 40 AEAB CCCC(=O)Nc1ccnc(Cl)c1 75282642 BCPXDJXVKACUBK-UHFFFAOYSA-N 198.653 2.474 0 40 AEAB CCCC[C@H](NN)c1ccc(O)cc1 104567881 DKVYWASJSOXHMP-NSHDSACASA-N 194.278 2.087 0 40 AEAB CC1(Oc2ccc3[nH]ncc3c2)CC1 225531041 NEQLPLOOZQDHDO-UHFFFAOYSA-N 188.230 2.494 0 40 AEAB OCC1C[C@H]2CCC[C@H](C1)C2F 225799263 SNKXHVKJZOJGAA-DSAQSWLYSA-N 172.243 2.143 0 40 AEAB C[C@H](N)[C@@H]1[C@H]2C[C@@H]3C[C@H]2CC[C@@H]1C3 245228095 CRBXGHPKJQFTOK-KICZLOJDSA-N 179.307 2.406 0 40 AEAB CCOCc1ccn([C@H](C)CC)n1 408715467 QJKMIWVIAWYYQD-SECBINFHSA-N 182.267 2.391 0 40 AEAB Clc1ccc(N[C@@H]2CCNC2)cc1 4312767 PSFRLEXMICVMCG-SNVBAGLBSA-N 196.681 2.114 0 40 AEAB CC(C)[C@@H](CC(=O)O)c1ccco1 4502926 JSAZKIOEYOOAEK-MRVPVSSYSA-N 182.219 2.494 0 40 AEAB CC[C@@H](N)c1cc(F)ccc1F 19969433 IUWLMRUTNCGJPI-SECBINFHSA-N 171.190 2.375 0 40 AEAB in-vitro COc1cccc([C@H]2C[C@@H]2C(C)=O)c1 20392274 XUQUGMXSCIEFJG-VXGBXAGGSA-N 190.242 2.388 0 40 AEAB Cc1ccccc1C(C)(C)CN 33487046 LNCFGBYPMIKFIR-UHFFFAOYSA-N 163.264 2.231 0 40 AEAB in-vitro CCOC(=O)c1ccc(Cl)o1 38292706 CUBNSRFLRNKOBD-UHFFFAOYSA-N 174.583 2.110 0 40 AEAB Cc1c(F)cc(N)c2c1CCCC2=O 39185485 VBGZTJHHJLSZPY-UHFFFAOYSA-N 193.221 2.235 0 40 AEAB Nc1ccccc1OC1CCC1 50519009 QQFRUNUOFPZHSQ-UHFFFAOYSA-N 163.220 2.200 0 40 AEAB OCc1ccc2ncccc2c1Cl 52513985 IQDWXRBGFUKJOD-UHFFFAOYSA-N 193.633 2.381 0 40 AEAB CCC(=O)c1cnc(N(C)C)cc1C 72223102 NFFGRHSOBREXHZ-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB O=C(NC1CCCC1)N1CCCCC1 74921334 CMJDBBWLMFVKSK-UHFFFAOYSA-N 196.294 2.125 0 40 AEAB OC[C@@H]1CCCCN1c1ccccc1 82046633 BNDNPZOALFZNEP-LBPRGKRZSA-N 191.274 2.038 0 40 AEAB in-vitro CCOc1cc(C=O)cc(OCC)c1 95081176 WIPMWRCUOVSCDQ-UHFFFAOYSA-N 194.230 2.297 0 40 AEAB in-vitro CC(C)n1cc(C(=O)O)c(C2CC2)n1 107358771 ZGZQERNZMVOHQW-UHFFFAOYSA-N 194.234 2.040 0 40 AEAB CC1(C)CCNCC(C)(C)C1 144662244 AZVHSOYMWGRZQQ-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB Oc1ccccc1-c1cocn1 146284322 JWISGKXKSCBIJQ-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB O=C1OCS/C1=C\c1ccccc1 218176040 ZCCKIWCJUPVSDW-TWGQIWQCSA-N 192.239 2.275 0 40 AEAB CCCNc1cn(C(F)F)nc1C 256052518 NQTJYKFIERIAFP-UHFFFAOYSA-N 189.209 2.409 0 40 AEAB CCCC(=O)c1c(O)cccc1O 390715 GMFURTWBEPILKH-UHFFFAOYSA-N 180.203 2.081 0 40 AEAB Cc1cccc2c(C=O)ccnc12 1526885 LZAOYKHWMUIUAC-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB CCSc1cccc(C(=O)O)c1 1704340 MZRQSAWOIUBTQY-UHFFFAOYSA-N 182.244 2.497 0 40 AEAB CN[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 5179819 QOMPVDMDFNUBOI-KKZNHRDASA-N 167.296 2.421 0 40 AEAB in-vitro COc1ccc2c(c1)O[C@H](C)CC2=O 6175566 FQSHVVMCTIXFBT-SSDOTTSWSA-N 192.214 2.049 0 40 AEAB CNC(C)(C)Cc1ccccc1 8132748 RXQCGGRTAILOIN-UHFFFAOYSA-N 163.264 2.227 0 40 AEAB world CCN(CC)c1ccc(CCO)cc1 15441147 MTNVBUDEMYKBFS-UHFFFAOYSA-N 193.290 2.068 0 40 AEAB CNCCCCc1ccc(F)cc1 19788127 BGRUPUJRFFEWNX-UHFFFAOYSA-N 181.254 2.368 0 40 AEAB CC(C)(C)C12CC(CO)(C1)C2 34179391 LUDYRZGQYSZBDI-UHFFFAOYSA-N 154.253 2.195 0 40 AEAB Sc1nnc(Cc2cccs2)o1 34964334 DUKHEHAKISALTO-UHFFFAOYSA-N 198.272 2.011 0 40 AEAB CC1(C)CCC2(CC1)CNC(=O)C2 38973544 OQENIJBCSUDPEQ-UHFFFAOYSA-N 181.279 2.093 0 40 AEAB O=C1CC(=O)CC(c2ccsc2)C1 40448138 GQCRDWBATGBOFK-UHFFFAOYSA-N 194.255 2.154 0 40 AEAB in-vitro NC[C@H]1CCc2ccc(Cl)cc21 41201900 YBJMNLSLYKNIDB-MRVPVSSYSA-N 181.666 2.329 0 40 AEAB Cc1ccc(N)cc1-c1ncco1 42413549 IPIYCICVSHONFK-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro CC1(C)C[C@H](N)c2ccsc21 57347061 JCJSEXMYMIJLNA-ZETCQYMHSA-N 167.277 2.429 0 40 AEAB CCCNC[C@@H]1CC[C@H]1C 85632523 MBISYTDUPYJITN-BDAKNGLRSA-N 141.258 2.032 0 40 AEAB CC1(C)CNCC[C@H]1C(F)(F)F 97117746 QRDBGSBWGYDUMV-ZCFIWIBFSA-N 181.201 2.184 0 40 AEAB in-vitro CC(C)N1Cc2cc[nH]c2C[C@H]1C 260825897 OLMZGJYIUQESRP-SECBINFHSA-N 178.279 2.170 0 40 AEAB CCOC(=O)Cc1occc1Cl 1772715213 YTHKZEJFCXMAIV-UHFFFAOYSA-N 188.610 2.039 0 40 AEAB CC(=O)Nc1cc(C)ccc1F 39843 YYCOUHCHKMJFAS-UHFFFAOYSA-N 167.183 2.093 0 40 AEAB CCCCCn1ccc(=N)cc1 2255692 FMIAAFYACNQOSU-UHFFFAOYSA-N 164.252 2.158 0 40 AEAB Cc1ncc(C(=O)O)c(C)c1Cl 3881098 VYZZJBQSTZSBCR-UHFFFAOYSA-N 185.610 2.050 0 40 AEAB CN1CCC[C@H]2CCCC[C@@H]21 5699387 AAARTTJTRNAYHQ-ZJUUUORDSA-N 153.269 2.271 0 40 AEAB O=C1Cc2c(ccc3ccccc23)O1 5935180 KVLORZFYGDNPIQ-UHFFFAOYSA-N 184.194 2.301 0 40 AEAB in-vitro CCCNc1cccc(O)c1 20193931 MVULBFCSAWHERU-UHFFFAOYSA-N 151.209 2.214 0 40 AEAB COc1ccc(N)cc1OC(C)C 22175636 UXQCETJFAZOKBM-UHFFFAOYSA-N 181.235 2.065 0 40 AEAB in-vitro Cc1cc(NC(C)C)ncc1[C@H](C)N 72223010 PTGMEGASUMBJIF-VIFPVBQESA-N 193.294 2.230 0 40 AEAB COc1cc(Cl)c(C)cc1CCN 82724836 XPINDEYNWDYLHS-UHFFFAOYSA-N 199.681 2.158 0 40 AEAB CC1(C(=O)O)CCC(F)(F)CC1 83351186 BKYRECMZIBZSSR-UHFFFAOYSA-N 178.178 2.287 0 40 AEAB in-vitro CC(=O)c1cccc(C(F)(F)F)n1 95642121 ROKPMZALLPKDMB-UHFFFAOYSA-N 189.136 2.303 0 40 AEAB CC(C)CNc1nn(C(C)C)cc1N 95836720 HWDJKNMPDSXHSK-UHFFFAOYSA-N 196.298 2.114 0 40 AEAB Fc1ccc(Cn2cccn2)cc1F 97602853 GUTJMXKNISIIOJ-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB O=C1C[C@@H]2C[C@H]3C[C@H](C2)[C@H]1C3 100123416 BYLLPDFBHUIPKF-JQCXWYLXSA-N 150.221 2.012 0 40 AEAB O[C@@H]1CC[C@@H]2Cc3ccccc3N=C12 101213816 MIZSFZKQXWERSO-MWLCHTKSSA-N 187.242 2.086 0 40 AEAB O=Cc1ccc(CCF)cc1 107281182 HYJGCWNKTIXIQK-UHFFFAOYSA-N 152.168 2.011 0 40 AEAB CSCC(=O)Nc1ccc(C)cc1 111866 NJQPYQPSNJEYOB-UHFFFAOYSA-N 195.287 2.297 0 40 AEAB CC(=O)Nc1ccc2c(c1)CCC2 128916 WOYOJAPRKMBKEU-UHFFFAOYSA-N 175.231 2.134 0 40 AEAB in-vitro C[C@H]1CCO[C@@H](c2ccc(O)cc2)O1 1679891 RPFVSEYEVXVMEL-GZMMTYOYSA-N 194.230 2.216 0 40 AEAB O=C(CO)CC=C1CCCCCC1 2519678 NRUJGDYWRYBVIR-UHFFFAOYSA-N 182.263 2.219 0 40 AEAB Cc1ccc(N2CCCN2N=O)cc1 5541416 PDXIOEDQZSJFGI-UHFFFAOYSA-N 191.234 2.104 0 40 AEAB Cc1cnc2ccccc2c1N 6557114 LHHFYJQGCWEYNA-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1 12975031 BCXSTAHNWKWQEX-SCZZXKLOSA-N 175.231 2.281 0 40 AEAB CCC(=O)c1ccc(Cl)nc1 26896926 UEASVECCOHTXTK-UHFFFAOYSA-N 169.611 2.328 0 40 AEAB in-vitro CC[C@@H](C)CC[C@H](C)CO 33609256 ZEIZTVAKJXMCSQ-BDAKNGLRSA-N 144.258 2.441 0 40 AEAB C=CC(=O)Nc1c(C)cccc1C 34133697 GMOGVZVWBXBLTA-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB CC(=O)Cc1cc2ccccc2[nH]1 39209667 WAGPFYGOLZGETK-UHFFFAOYSA-N 173.215 2.299 0 40 AEAB N[C@@H](c1ccccc1)c1nccs1 57217606 RNIPFQCVVHTZST-VIFPVBQESA-N 190.271 2.191 0 40 AEAB C[C@H]1CC(C)(C)CC[C@H]1N 72309482 UGNHWQCRWIYFFU-JGVFFNPUSA-N 141.258 2.160 0 40 AEAB in-vitro O=C(O)c1ccc(F)c2cnccc12 82769943 DTGNHXFHLHSIMK-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB O=Cc1snc2ccccc12 84302845 GZCRRUYXFQIRTH-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB C[C@@H]1Cc2c(F)cccc2O1 165417013 VZTYYSAEQFSJLF-ZCFIWIBFSA-N 152.168 2.149 0 40 AEAB O=Cc1ccoc1C(F)F 217644649 QAEITHWKVZKZJG-UHFFFAOYSA-N 146.092 2.030 0 40 AEAB CNc1nccc(C(C)C)c1C=O 242649255 RYKIHULFLSEBBB-UHFFFAOYSA-N 178.235 2.059 0 40 AEAB Cc1ccc(CSC(=N)N)cc1 96836 PWJIOPUMPZSBEI-UHFFFAOYSA-N 180.276 2.122 0 40 AEAB in-vivo Cn1ccc(-c2cccs2)n1 1387692 BLXGFCJRNGWGED-UHFFFAOYSA-N 164.233 2.149 0 40 AEAB O=C1CCCCN1c1ccc(F)cc1 2524399 FKYITGJYXKKJIW-UHFFFAOYSA-N 193.221 2.343 0 40 AEAB O=C(O)[C@H]1[C@H]2C=CCCCC[C@H]21 5566939 IVLLSPWXSARWTH-YIZRAAEISA-N 166.220 2.063 0 40 AEAB NC[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]2C1 6499420 ARWZOMADXPOLDP-LMLFDSFASA-N 165.280 2.162 0 40 AEAB CCc1nc(C)cc(=S)[nH]1 19797993 KRTKJPCDNRXZTC-UHFFFAOYSA-N 154.238 2.010 0 40 AEAB COc1cc(C)ccc1/C=C/C(=O)O 20154468 LCNUVOCDAGKXTH-AATRIKPKSA-N 192.214 2.101 0 40 AEAB c1ccc(Oc2ncccn2)cc1 33835581 CEBDRQUBQYQBEV-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB COCC(=O)c1ccc(Cl)c(C)c1 36179927 AHKMBNDLYKUSGN-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB c1ccc2c(c1)CNCC21CCC1 44138818 SGMNNJVCACUQMU-UHFFFAOYSA-N 173.259 2.212 0 40 AEAB in-vitro O=C(O)c1ccc(COC2CCC2)o1 50518936 SVRUDXDHQSJFQO-UHFFFAOYSA-N 196.202 2.047 0 40 AEAB CC[C@H](COC)NCc1ccccc1 70623636 VPAFNAYCPSWYKZ-GFCCVEGCSA-N 193.290 2.201 0 40 AEAB CNCCCc1c[nH]c2ccccc12 70631173 NSHWYAHUTQARKB-UHFFFAOYSA-N 188.274 2.320 0 40 AEAB N[C@H](CCC1CC1)c1cccnc1 83937171 UXBAKLNWIOGFPT-LLVKDONJSA-N 176.263 2.272 0 40 AEAB CCc1cccc2c1CCN2 89209639 KGHNZZXCKPBVQB-UHFFFAOYSA-N 147.221 2.217 0 40 AEAB Cc1cc(O)cc2cc[nH]c12 96035834 IGYHZJNICRWVJU-UHFFFAOYSA-N 147.177 2.182 0 40 AEAB CC(C)CCO[C@@H]1CN[C@@H](C(C)C)C1 217860316 HSHYOSMDXKJTAL-NWDGAFQWSA-N 199.338 2.436 0 40 AEAB C[C@]1(Cc2ccccc2)CCC(=O)O1 162248 KTESBYCRBWWQTH-GFCCVEGCSA-N 190.242 2.325 0 40 AEAB COc1cc(C=O)ccc1SC 2540628 ATXWTZIXTSLPMJ-UHFFFAOYSA-N 182.244 2.230 0 40 AEAB CC(C)c1[nH]nc2c1CCCC2 3908851 XTCPGIUFXMBIBN-UHFFFAOYSA-N 164.252 2.412 0 40 AEAB O=C1CCc2c(F)cc(F)cc2C1 4202746 HOUVATQQKYAEBB-UHFFFAOYSA-N 182.169 2.023 0 40 AEAB O=CO[C@H]1C[C@@H]2CC[C@]13CC=CC[C@@H]23 4538239 JVQVLGLYWWCZPJ-BJDJZHNGSA-N 192.258 2.294 0 40 AEAB CCCC(CCC)N[C@H](CC)CO 5523466 RWTCWDMGCRXNDM-SNVBAGLBSA-N 187.327 2.316 0 40 AEAB COc1ccccc1C1(N)CCC1 11833934 MTKYHNPVVIXYDW-UHFFFAOYSA-N 177.247 2.033 0 40 AEAB in-vitro FC(F)(F)COC(F)(F)Cl 33903013 HPDPVPUXPBZBOJ-UHFFFAOYSA-N 184.491 2.354 0 40 AEAB Cc1csc(Cl)c1C(=O)O 34089284 IOWVLJHLAVCWDP-UHFFFAOYSA-N 176.624 2.408 0 40 AEAB in-vitro Cc1nc(CC(C)C)sc1C(=O)O 36220832 DTCTYXWBPYEBGO-UHFFFAOYSA-N 199.275 2.348 0 40 AEAB in-vitro Cc1cc(=O)c2c(C)ccc(F)c2[nH]1 37507575 CSSCDANEEHDSBS-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB CCCCN(C)c1cncc(Cl)n1 42783548 SCXGECSOVBOJFB-UHFFFAOYSA-N 199.685 2.366 0 40 AEAB in-vitro O=Cc1c[nH]c2ccnc(Cl)c12 44713146 DIUVIQBVOYRQSM-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1cc(F)ccc1F 54588966 OJWLYYFSZAXEQL-VXNVDRBHSA-N 197.228 2.288 0 40 AEAB CCC1(C)CCC(N)CC1 72314393 NKTOOIBWEAQHBU-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB in-vitro CC[C@H]1Oc2c(F)ccc(F)c2C1=O 82759593 SLMBEKLCRFQGSW-SSDOTTSWSA-N 198.168 2.319 0 40 AEAB NCC1C[C@H]2CCC[C@@H](C1)C2 85398520 CXNHZWNOGSBYEC-ULKQDVFKSA-N 153.269 2.162 0 40 AEAB C[C@@H]1C2[C@H]3C4C5[C@H](C([C@H]43)[C@@H]1C)[C@@H]25 101043902 ODDRYXVTFQWSIN-LDDODHGVSA-N 160.260 2.256 0 40 AEAB CC(F)(F)COC(C)(C)C 222603012 QVAGZMQKJWEZOU-UHFFFAOYSA-N 152.184 2.457 0 40 AEAB Cc1csc2c(C(=O)O)nccc12 953111142 UHNDOKPTJHCBBN-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CCC[C@@H](N)c1ccc2c(c1)OCO2 2512950 DFTBFIMTDRVUQC-SECBINFHSA-N 193.246 2.215 0 40 AEAB CCC[C@@H](C)C(=O)Nc1cc(C)on1 4599700 MNDZDRPDTAMSLS-SSDOTTSWSA-N 196.250 2.358 0 40 AEAB C/C=C/C=C\COC(=O)C(C)C 5218000 CVYBRMSQMLJGOI-DEQVHDEQSA-N 168.236 2.318 0 40 AEAB Cc1cccc([C@@H](C)C(=O)O)c1 33801100 ZUWBVWNCAANKGU-MRVPVSSYSA-N 164.204 2.183 0 40 AEAB in-vitro Nc1ccc2sc(S)nc2c1 34371014 CDQBEUOQQTTZQR-UHFFFAOYSA-N 182.273 2.167 0 40 AEAB CC(C)c1nccn1[C@H]1CCC[C@@H]1O 37694207 WUCJSIYBKBJLGC-UWVGGRQHSA-N 194.278 2.092 0 40 AEAB Cc1cccc([C@@H]2CCCCN2)n1 72211089 ZOICOXBABKIEDV-JTQLQIEISA-N 176.263 2.205 0 40 AEAB CC(C)[C@H]1C[C@@H](N)c2ccccc2O1 82389502 QQKDXQOPZWWMNG-ZYHUDNBSSA-N 191.274 2.494 0 40 AEAB NCc1ccnc(-c2ccccc2)c1 82635606 BCFQOMBDKBGWDI-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB C[C@H]1CO[C@@](C)(c2ccccc2)O1 1693651 CIHKNVXTQCYONS-GXSJLCMTSA-N 178.231 2.295 0 40 AEAB CC(C)COc1ccc(CO)cc1 1695181 DWPIWDIFYXPDHX-UHFFFAOYSA-N 180.247 2.214 0 40 AEAB in-vitro CS(C)(=O)=Nc1ccc(F)cc1 1865575 BJNQQSRCKSMJQT-UHFFFAOYSA-N 187.239 2.185 0 40 AEAB O=C(O)CCCCCn1cccc1 22172782 UQMFXYIEZCNINN-UHFFFAOYSA-N 181.235 2.133 0 40 AEAB CC(C)C1(O)CCCCC1 32152665 ZZDMUVQELXJWCS-UHFFFAOYSA-N 142.242 2.338 0 40 AEAB c1ccc2c(c1)nc1n2CCCC1 32154472 QHDDBWGHEWTMDV-UHFFFAOYSA-N 172.231 2.373 0 40 AEAB CC(C)Oc1ccc2c(c1)NCC2 32162275 OMBWDBZPCCLAJF-UHFFFAOYSA-N 177.247 2.442 0 40 AEAB C[C@@H](NCc1ccc(O)cc1)C1CC1 35136364 YULPHYARBUTMAS-SECBINFHSA-N 191.274 2.280 0 40 AEAB Oc1ccc(-c2ncco2)cc1 39233425 STJNWMLZBDCDKL-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB in-vitro O[C@H]1CCC[C@@H]1Cc1ccccc1 43015252 OWWHRTUEIUFQKM-NEPJUHHUSA-N 176.259 2.390 0 40 AEAB in-vitro CC[C@@H](C)CNCCN1CCCCC1 49574712 REGCCNXDSAKJHP-GFCCVEGCSA-N 198.354 2.108 0 40 AEAB N[C@H]1CCOC2(CCCCCC2)C1 69853504 ILDIDNZLRGRRKI-JTQLQIEISA-N 183.295 2.217 0 40 AEAB Cc1cnc(Cl)nc1NC1CC1 79418873 XRLBKEJGNCLKSD-UHFFFAOYSA-N 183.642 2.013 0 40 AEAB Nc1ccc(OCCF)c(Cl)c1 87774122 ZQMIEVLFHJGKPD-UHFFFAOYSA-N 189.617 2.271 0 40 AEAB C=CC1=CC(C)(C)N([O])C1(C)C 118082260 MWRYKNYMTDIKDG-UHFFFAOYSA-N 166.244 2.317 0 40 AEAB CC(C)[C@H]1c2cc[nH]c2CCN1C 223709781 YWZWTIWLTZCZQL-NSHDSACASA-N 178.279 2.200 0 40 AEAB CC(C)(C)c1ccc(O)c(CO)c1 1679818 YBCYCPJHEXJDAN-UHFFFAOYSA-N 180.247 2.182 0 40 AEAB COc1ccccc1[C@@H](O)C(C)C 1711249 OBDRXZMOQALFEF-NSHDSACASA-N 180.247 2.385 0 40 AEAB Clc1ccc(COC[C@H]2CO2)cc1 3389524 ZDNBCVOWXDVDPK-JTQLQIEISA-N 198.649 2.255 0 40 AEAB in-vitro Cc1oc2ccncc2c1C 6275660 ALZSGGJIGFAGTD-UHFFFAOYSA-N 147.177 2.445 0 40 AEAB Sc1nnc(-c2ccccc2)s1 13532595 ZTLMHGOWADYAHM-UHFFFAOYSA-N 194.284 2.494 0 40 AEAB in-vivo CC[C@H]1Cc2ccccc2CN1 13797967 DQJWABGLXUIRKS-NSHDSACASA-N 161.248 2.111 0 40 AEAB in-vitro CC[C@H](C)NCCc1ccccn1 19916914 WIWAWEZYLFFUSR-JTQLQIEISA-N 178.279 2.012 0 40 AEAB CCOc1cnccc1Cl 21982016 OOTIJHTUKGQRHS-UHFFFAOYSA-N 157.600 2.134 0 40 AEAB C=CC(=O)Nc1cccc(F)c1C 43321495 WJFFQBRNQFSSHA-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB in-vitro CCc1ccccc1[C@@H]1C[C@@H]1N 52204925 JKDFNNVANGLDOB-QWRGUYRKSA-N 161.248 2.064 0 40 AEAB CCOc1ccc(/C=C/CN)cc1 69049907 IWCYSGZCRCQHAN-ONEGZZNKSA-N 177.247 2.057 0 40 AEAB in-vitro Cc1ccc(-c2cnoc2)c(N)c1 218793847 PKCSLFMEYBUWBN-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB c1csc(-c2ncc[nH]2)c1 389924 UZLSJAUHCCPJMC-UHFFFAOYSA-N 150.206 2.138 0 40 AEAB in-vitro Cc1[nH]c2ccccc2c1CCO 506885 ZORUCKJDMLKIQX-UHFFFAOYSA-N 175.231 2.011 0 40 AEAB C[C@@H]1CCc2ccccc2O1 1640624 KGALVPYTKQIBAA-MRVPVSSYSA-N 148.205 2.400 0 40 AEAB C[C@H]1CC(C)(C)OC(C)(C)O1 1871736 SQVMCGWVSBBJRW-ZETCQYMHSA-N 158.241 2.327 0 40 AEAB CCCc1ccccc1OCC(=O)O 4110379 LEPZEZYSGGBRBE-UHFFFAOYSA-N 194.230 2.103 0 40 AEAB CC(=O)O[C@]1(C)C[C@H]2CC[C@@H]1C2 4800575 LTQWCELNWWDLOF-IVZWLZJFSA-N 168.236 2.128 0 40 AEAB CCCCOc1ccc(=S)[nH]n1 5420475 BHNMXBCCWBEDBW-UHFFFAOYSA-N 184.264 2.318 0 40 AEAB CN[C@H](C)c1cc2ccccc2[nH]1 6176245 KLFJXADECANLNB-MRVPVSSYSA-N 174.247 2.448 0 40 AEAB in-vitro CCCN(CCC)C[C@H]1CCCCN1 19441863 JECMDTMOQOVPIU-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB C[C@@H](O)c1ccccc1OC(F)F 21952178 JDCCMEBGZPSFEE-ZCFIWIBFSA-N 188.173 2.341 0 40 AEAB in-vitro Cc1cccc(OC(C)C)c1N 35283632 ICLNDJFVFRPPNI-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB CNCCSC1CCCCC1 36720709 VBPSHKKRPFHXFO-UHFFFAOYSA-N 173.325 2.272 0 40 AEAB Cc1nn(C2CCCC2)c(C)c1CN 40538524 CHPFNRBCCXNJBG-UHFFFAOYSA-N 193.294 2.074 0 40 AEAB NCCc1c(F)ccc(Cl)c1F 44248940 VWVZBSNOHDWNGT-UHFFFAOYSA-N 191.608 2.119 0 40 AEAB O=Cc1ccc2c(F)c(F)ccc2n1 72207301 KZMGJGDRFCJAQG-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB CC(=O)c1cc2c(s1)CCC2 79068535 KWQNFODLDNTOFS-UHFFFAOYSA-N 166.245 2.439 0 40 AEAB in-vitro CSc1ccc(F)cc1C=O 80167354 XOVNDEPQWXDIPA-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB in-vitro O=Cc1ccc(COCC2CC2)o1 85394267 PZNVFMOVDVLSTD-UHFFFAOYSA-N 180.203 2.019 0 40 AEAB CCOc1cc([C@@H](C)O)ccc1F 95739432 LEDABZZVTDIXLC-SSDOTTSWSA-N 184.210 2.278 0 40 AEAB Cc1ccc(OCC2CC2)cn1 118125897 UFJCUEWNGDGIPT-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB O=C(Nc1ccc(Cl)cn1)C1CC1 53249 MKGXSUZAVNEATI-UHFFFAOYSA-N 196.637 2.084 0 40 AEAB Cc1ccc2c(=O)cc(C)oc2c1 3224956 ZPFCSSUWRXOPPB-UHFFFAOYSA-N 174.199 2.410 0 40 AEAB C/C=C\c1ccc2c(c1)OCO2 4742166 VHVOLFRBFDOUSH-IHWYPQMZSA-N 162.188 2.448 0 40 AEAB biogenic,in-vitro CNC(=O)OC/C=C\c1ccccc1 4769408 QKLRZFXPDQBUFE-YVMONPNESA-N 191.230 2.056 0 40 AEAB CC1=CCC2(COCOC2)[C@@H](C)C1 4863206 DUJXJNNMWVUJFF-JTQLQIEISA-N 182.263 2.353 0 40 AEAB CC1CCC2(CCC(=O)O2)CC1 5767829 COWIMPXRUUJKQF-UHFFFAOYSA-N 168.236 2.272 0 40 AEAB CC[C@@H](Nc1ccccc1C)C(=O)O 8702729 BQHYNPDTYWNNOO-SECBINFHSA-N 193.246 2.270 0 40 AEAB Cc1ccc(OC(F)(F)F)cc1N 15442384 WSUXTASOGISSKI-UHFFFAOYSA-N 191.152 2.476 0 40 AEAB in-vitro COCCNC1[C@H](C)CCC[C@H]1C 19881204 RANWYACDKWLYNG-NXEZZACHSA-N 185.311 2.047 0 40 AEAB C[C@H](O)c1cc(Cl)ccc1O 22154688 MMEFEZLZLKQZJO-YFKPBYRVSA-N 172.611 2.099 0 40 AEAB CC1(C)Cc2ncccc2[C@@H](O)C1 26506771 GMIYBGDSTBBKGF-JTQLQIEISA-N 177.247 2.087 0 40 AEAB CCOC(=O)/C=C/C(C)(C)C 34108314 MNBODUCODDEXEE-VOTSOKGWSA-N 156.225 2.152 0 40 AEAB C[C@H](N)c1cccc2cccnc12 38888193 JNGWMTGFGBBLEE-QMMMGPOBSA-N 172.231 2.255 0 40 AEAB CCCCOCC[C@H]1CCCNC1 42771753 UEQUGOOXOXZCQN-LLVKDONJSA-N 185.311 2.193 0 40 AEAB Fc1cc(Cl)c2cc[nH]c2n1 44712814 BMWHZCNXNOAJNU-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CC1(C)[C@@H]2C[C@H]1CCCC2=O 45071412 XSLFKETYCGKTSH-HTQZYQBOSA-N 152.237 2.402 0 40 AEAB CCNc1ccc(C2=NCCC2)cn1 72213057 ZKTXXDYSFSZTFX-UHFFFAOYSA-N 189.262 2.096 0 40 AEAB C[C@H](O)C1(c2cccc(F)c2)CC1 84335433 MGQVSUDOIWBIJT-QMMMGPOBSA-N 180.222 2.238 0 40 AEAB Cc1ccc([C@@H](N)[C@@]2(C)CCCO2)o1 87229925 YSSOSLLMPJZTLY-GHMZBOCLSA-N 195.262 2.157 0 40 AEAB O=Cc1nc2ccccc2cc1F 96171813 OKAWTXKOQNUDSX-UHFFFAOYSA-N 175.162 2.186 0 40 AEAB CC(=O)Oc1cccc2occc12 97439037 GICYMSRNJWDIOE-UHFFFAOYSA-N 176.171 2.358 0 40 AEAB CC(=O)C[C@H]1C[C@H]2C=C[C@H]1C2 100934369 IVVSGCMAIALZMK-GUBZILKMSA-N 150.221 2.178 0 40 AEAB C[C@@]12CC(=O)CC[C@@H]1C2(F)F 144105246 TUSUTPKONKMRBD-NKWVEPMBSA-N 160.163 2.011 0 40 AEAB CSc1c(F)cccc1C=O 235246492 VIYRDMHCTMHSFB-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB ClC1=CC=C=C[CH-]1 390823285 YAZZQPMTEHMKKQ-UHFFFAOYSA-N 111.551 2.038 0 40 AEAB in-vitro O=C1CCCCCCCCCN1 2004519 WULPUQZASCZTPO-UHFFFAOYSA-N 169.268 2.237 0 40 AEAB c1ccc2cc3n[nH]nc3cc2c1 5117569 NSFXVRRBGNORBD-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB in-vitro CC(=O)NC1CCCCCCC1 5201770 CCQQQSKAQCBWND-UHFFFAOYSA-N 169.268 2.235 0 40 AEAB CN[C@@H](C)c1cc(F)ccc1F 21962591 SRVVQVRSBZVYPA-LURJTMIESA-N 171.190 2.245 0 40 AEAB in-vitro CCOC(=O)c1cccc(CC)c1 34469573 KRBVDDXLFALXDC-UHFFFAOYSA-N 178.231 2.426 0 40 AEAB Cc1cc(F)cc2c1CCC2=O 38265614 XFAXYSVQFDBFSK-UHFFFAOYSA-N 164.179 2.263 0 40 AEAB CCOc1ccc(N)c(F)c1OCC 39649333 UPCYUUBWAKJWEC-UHFFFAOYSA-N 199.225 2.205 0 40 AEAB in-vitro CCOC(=O)c1ccc(COC)cc1 43503603 ISFYQBDQIBUSQF-UHFFFAOYSA-N 194.230 2.010 0 40 AEAB Cc1ccc(-c2cc(N)nc(C)n2)cc1 44262499 CURWXPMETLWINM-UHFFFAOYSA-N 199.257 2.343 0 40 AEAB CNC[C@@H]1C[C@@H]1c1cccc(F)c1 54588301 GLCNHYBSONZVCV-GXSJLCMTSA-N 179.238 2.149 0 40 AEAB CNC[C@H]1C[C@H]1c1ccccc1C 54588548 GWIMBWVQLUSUPC-ZYHUDNBSSA-N 175.275 2.318 0 40 AEAB O=Cc1ccc(-c2ncccc2F)o1 96301087 WLDLXSYOBCLGHJ-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB in-vitro Cc1ccc([C@@H](C)N)c(Cl)n1 104507736 WYMKISHZVJCBNB-ZCFIWIBFSA-N 170.643 2.063 0 40 AEAB Cc1c(O)nc2c(F)cccc2c1O 118092596 QJACROJVIFOFTF-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB Cc1c(O)cc(Cl)cc1C(=O)O 142700503 KURYZEKCRNFQCZ-UHFFFAOYSA-N 186.594 2.052 0 40 AEAB COC(=O)[C@H]1CC[C@@H]1c1ccccc1 217790245 HYKSBYAKIAMERH-MNOVXSKESA-N 190.242 2.353 0 40 AEAB C[C@H](O)[C@@H]1C[C@H]1c1ccsc1 248382428 WWJFDQUTTSXRDD-XVYDVKMFSA-N 168.261 2.232 0 40 AEAB Nc1c(Cl)nsc1Cl 1064136 HZTHDNQSZMVQSW-UHFFFAOYSA-N 169.036 2.032 0 40 AEAB CC1=CC[C@@H](C(C)C)C[C@H]1O 3070136 FZXLDENMTYEVAD-NXEZZACHSA-N 154.253 2.360 0 40 AEAB c1ccc2c(c1)ncn2-n1cccc1 7736545 YXUZNCVIODPKCM-UHFFFAOYSA-N 183.214 2.149 0 40 AEAB C/C(=C\C(=O)O)c1ccc(F)cc1 11628505 DCEOLKDAOUIFHW-VOTSOKGWSA-N 180.178 2.314 0 40 AEAB in-vitro Cc1ccccc1-n1cccc1CN 23993749 FSYXLMSPDWFFAP-UHFFFAOYSA-N 186.258 2.244 0 40 AEAB CCCCO[C@@H]1CC(=O)C1(C)C 32151276 KMPAHCHXLPFRLX-SECBINFHSA-N 170.252 2.171 0 40 AEAB in-vitro CCc1ccccc1[C@@H](C)O 34155962 DMVMHZNPYMZYBE-MRVPVSSYSA-N 150.221 2.302 0 40 AEAB CN[C@@H](C)CCc1cccc(OC)c1 38000997 YXMPBLCOCAZNQQ-JTQLQIEISA-N 193.290 2.236 0 40 AEAB CC(=O)c1cn(C(C)(C)C)nc1C 38342217 UKBSYRPUXFBPFQ-UHFFFAOYSA-N 180.251 2.149 0 40 AEAB in-vitro CCOc1ccc([C@@H](C)O)cc1C 41201396 VMXCCALCSCINAE-SECBINFHSA-N 180.247 2.447 0 40 AEAB CC(C)SC[C@H]1CCCNC1 43471787 OIWVHBCHTFAYKL-VIFPVBQESA-N 173.325 2.128 0 40 AEAB O=C(O)c1csc(-c2ccoc2)n1 58038281 RJBIGXLKMIWZOW-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB in-vitro CCOc1cccc(Cl)c1N 60264528 HKZCDUWEZAWMSR-UHFFFAOYSA-N 171.627 2.321 0 40 AEAB Cc1ccc(C2(C(=O)O)CC2)c(C)c1 71500646 NESTWRMNQHMGKJ-UHFFFAOYSA-N 190.242 2.420 0 40 AEAB Sc1ccc([C@@H]2CCCCN2)cn1 72217013 YFWWGICLYXLGHL-VIFPVBQESA-N 194.303 2.185 0 40 AEAB C[C@H]1CC(CCO)C[C@H](C)C1 75496642 ZUXMVGNCVAYNEP-RKDXNWHRSA-N 156.269 2.441 0 40 AEAB in-vitro COC(=O)c1cc(C)cc2[nH]ccc12 89204529 HNXFVUFQRGWNEA-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB COC(=O)/C=C(/C)C1CCCC1 90512601 NROGDTCWDLGHJE-FPLPWBNLSA-N 168.236 2.296 0 40 AEAB Cc1ccc2c(c1)CCCNC2 96526128 MNYTVIWJLQZDJG-UHFFFAOYSA-N 161.248 2.031 0 40 AEAB Brc1ccc2c(n1)CCC2 96528876 UIEJOGLUJIGKKR-UHFFFAOYSA-N 198.063 2.333 0 40 AEAB C[S@](=N)(=O)c1ccccc1Cl 167241222 PNGCZENDLRKRJG-NSHDSACASA-N 189.667 2.375 0 40 AEAB Cc1nc2ccccc2nc1N1CCC1 1143409347 NUDKIPVMVBNAQR-UHFFFAOYSA-N 199.257 2.148 0 40 AEAB CC(=O)Nc1c(F)cccc1Cl 166665 RHQHRBFOTQDMPI-UHFFFAOYSA-N 187.601 2.438 0 40 AEAB CC[C@H]1CCCC(=O)C1 2046358 IEVRHAUJJJBXFH-ZETCQYMHSA-N 126.199 2.156 0 40 AEAB in-vitro C[C@H]1CC(=O)c2ccccc2O1 5954490 NCDSEQNSIBPEKG-ZETCQYMHSA-N 162.188 2.040 0 40 AEAB NC[C@@H]1CCCC[C@@H]1C1CC1 17918146 YELFOQKIAVXWPJ-VHSXEESVSA-N 153.269 2.162 0 40 AEAB COC[C@H](C)N[C@@H](C)c1ccccc1 19904513 HHFZWXFMMPLCHM-QWRGUYRKSA-N 193.290 2.372 0 40 AEAB CC[C@H](N)c1ccc(F)cc1F 19968931 OPQILGGBYNHAGG-VIFPVBQESA-N 171.190 2.375 0 40 AEAB in-vitro CCC[C@H](C(=O)O)N1CCCCCC1 22122704 JQALIYSLILRQFD-SNVBAGLBSA-N 199.294 2.116 0 40 AEAB CC(C)C[C@@H](C(=O)O)C(C)C 40377879 FVTYKVHAFJRVJE-MRVPVSSYSA-N 158.241 2.389 0 40 AEAB CCCC(=O)NCc1ccccc1C 69351995 KROBLQDKZNUBEK-UHFFFAOYSA-N 191.274 2.411 0 40 AEAB Fc1cccc(OC[C@@H]2CCOC2)c1 70234573 IWGBCTIRBYNTSR-SECBINFHSA-N 196.221 2.241 0 40 AEAB Cc1nc(S)ccc1[C@H]1CCCN1 72218363 UVFDSUALQSITEZ-SECBINFHSA-N 194.303 2.103 0 40 AEAB CCn1cc(C(C)C)cc1C=O 78404724 JDRWLCOOAUAPGB-UHFFFAOYSA-N 165.236 2.444 0 40 AEAB COC(=O)c1ncsc1C(C)C 85223776 MOYUJTBTBINSHM-UHFFFAOYSA-N 185.248 2.053 0 40 AEAB N[C@H]1CC[C@H](NCC2CCCC2)CC1 100809299 XZBFHNBIRJYSKV-TXEJJXNPSA-N 196.338 2.036 0 40 AEAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)O)C2 101022800 KGSCTIHVGZXCRF-UWVGGRQHSA-N 168.236 2.287 0 40 AEAB CC1=Cc2ccccc2CN1 104619317 WPUGJRMMUDEGMK-UHFFFAOYSA-N 145.205 2.151 0 40 AEAB Cc1cccc2c1NC(=O)C2(F)F 212304632 DRHSUYPMLOGVHE-UHFFFAOYSA-N 183.157 2.039 0 40 AEAB C[C@@]1(F)CCC[C@H](CC(=O)O)C1 212584611 GQBHXKWYXVXZQQ-VXNVDRBHSA-N 174.215 2.380 0 40 AEAB CCCCNCCC[C@@H]1CCCN1C 218325742 KZNCUVMPXHGHOW-GFCCVEGCSA-N 198.354 2.251 0 40 AEAB CCN(CC)C1=N[C@H](C)[C@H](C)S1 5452974 JVACNFUVBGBYSQ-SFYZADRCSA-N 186.324 2.208 0 40 AEAB Cc1ccc(/C=C2/C=CC(=O)O2)o1 12341243 YBEWLMKRCGNUIO-TWGQIWQCSA-N 176.171 2.042 0 40 AEAB c1cc(NC2CCCC2)ccn1 20018877 ZYPKTMZFRMKZMM-UHFFFAOYSA-N 162.236 2.436 0 40 AEAB in-vitro O=C(O)CC[C@H]1N=Cc2ccccc21 20506681 NSJYVKPNRKAYMU-SNVBAGLBSA-N 189.214 2.025 0 40 AEAB CC1(C)Cc2ccsc2CN1 34479142 XIGNRIZVQFQSAS-UHFFFAOYSA-N 167.277 2.172 0 40 AEAB c1ccc(NCc2c[nH]cn2)cc1 35776095 AUZUSOIPPYQZQA-UHFFFAOYSA-N 173.219 2.022 0 40 AEAB in-vitro CCC(N)(CC)C(C)C 37380372 YTPRVVDCUTYZJR-UHFFFAOYSA-N 129.247 2.160 0 40 AEAB CCCCOc1cc(Cl)ncn1 48631016 BFTTZMDXVVXLNN-UHFFFAOYSA-N 186.642 2.309 0 40 AEAB CCC1CCC2(CC1)C[C@H]2N 52126253 DULXRRLJJBZJQD-HWOCKDDLSA-N 153.269 2.304 0 40 AEAB C[C@@H](O)c1ccc(O)cc1Cl 71463946 JNRWILIWNKRJJV-RXMQYKEDSA-N 172.611 2.099 0 40 AEAB CC(C)(C)[C@@H]1CCCNC1 79881394 VQMAMHGIVQPZIY-MRVPVSSYSA-N 141.258 2.032 0 40 AEAB in-vitro O=C(O)Cc1coc2c(F)cccc12 82320197 XKKSYWLFNIPPQA-UHFFFAOYSA-N 194.161 2.199 0 40 AEAB Cc1ccncc1-c1ccccn1 85650741 DJMDDZLGKQZLON-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB Fc1csc(Br)n1 95775908 CHKYBGLFAJJFGR-UHFFFAOYSA-N 182.017 2.045 0 40 AEAB CC1(C)CC(NN)CC(C)(C)C1 104558770 WJSZDICEDZTSQF-UHFFFAOYSA-N 170.300 2.055 0 40 AEAB C=Cc1cccc(F)c1N 104589199 LBYOCZGHDDQOFX-UHFFFAOYSA-N 137.157 2.051 0 40 AEAB Cc1cc(O)c(Cl)cc1C=O 108289251 PCMVDQOACUQATO-UHFFFAOYSA-N 170.595 2.167 0 40 AEAB CC(C)(C)Oc1ncccc1C=O 200767693 HHQISFPBIGJGFU-UHFFFAOYSA-N 179.219 2.071 0 40 AEAB CC[C@H]1Cc2[nH]ccc2C(C)=N1 223708123 JWWMAKHXHKCXMT-QMMMGPOBSA-N 162.236 2.158 0 40 AEAB Nc1cncc(SC(F)(F)F)c1 252488636 IVYWQMQYEUHDHU-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB FC1(F)CCC[C@@]2(CCNC2)C1 257832955 KFJBFGNJPGEYNS-MRVPVSSYSA-N 175.222 2.175 0 40 AEAB CCC[C@H](C)NC(=O)c1ccccn1 521218416 GOFFWSVWOZUBEJ-VIFPVBQESA-N 192.262 2.000 0 40 AEAB CC(C)=C[C@@H]1[C@H](COC=O)C1(C)C 1664950 SJTAVRQTPWCUBG-ZJUUUORDSA-N 182.263 2.398 0 40 AEAB COc1ccc(C(C)(C)C)cc1NN 2546195 AYEZUAZMKVRDJV-UHFFFAOYSA-N 194.278 2.278 0 40 AEAB in-vitro CC1=C[C@@H](C(=O)O)c2ccccc21 3848273 QBPUMKFCXJOLEZ-SNVBAGLBSA-N 174.199 2.272 0 40 AEAB CC(C)COCc1ccc(C=O)o1 6883712 NGGWNVYVPDCPQZ-UHFFFAOYSA-N 182.219 2.265 0 40 AEAB Cc1ccc(C[C@H](C)CN)cc1 11974941 RJGRLROVPVSGHK-JTQLQIEISA-N 163.264 2.132 0 40 AEAB COc1ccc2cc(CN)ccc2c1 12505111 MCCAWZYURZFQOX-UHFFFAOYSA-N 187.242 2.307 0 40 AEAB in-vitro C[C@@H](N)[C@@H]1C[C@@H]1c1ccc(F)cc1F 20594526 PYWFRYSSAZWFMH-WHFVKQHSSA-N 197.228 2.416 0 40 AEAB CC[C@@](C)(C(=O)O)N1CCCCCC1 22122879 VWNGOIQWLVTOMG-NSHDSACASA-N 199.294 2.116 0 40 AEAB CNC[C@H](OC(C)C)c1ccccc1 32628380 QRTAWUDOYVLNLY-LBPRGKRZSA-N 193.290 2.372 0 40 AEAB in-vitro Cc1[nH]nc(O)c1-c1ccccc1 34329958 FTUPSXHUCWFVNH-UHFFFAOYSA-N 174.203 2.091 0 40 AEAB COCC(=O)c1cccc(Cl)c1 34753390 LXTKLBZRUOMROT-UHFFFAOYSA-N 184.622 2.169 0 40 AEAB in-vitro CCOc1ccc(C(=O)O)cc1CC 36202322 WPOHOOTXNWFTHG-UHFFFAOYSA-N 194.230 2.346 0 40 AEAB CC(C)(C)[C@@]1(O)C=CCC1 39038137 QFYNVNROKGZOFZ-SECBINFHSA-N 140.226 2.114 0 40 AEAB NCCc1c(F)ccc(F)c1Cl 44248959 KRVZGBOOCQUQEC-UHFFFAOYSA-N 191.608 2.119 0 40 AEAB CC[C@H](O)Cc1cc(F)cc(F)c1 49348331 MFVMWAANGVFACZ-JTQLQIEISA-N 186.201 2.278 0 40 AEAB Fc1cccc(-c2noc(S)n2)c1 61881137 KENLNKGREQWPPC-UHFFFAOYSA-N 196.206 2.164 0 40 AEAB in-vitro CCOc1cc(NC(C)=O)ccc1C 68677331 IKUJFGONEUOLOX-UHFFFAOYSA-N 193.246 2.352 0 40 AEAB O=C1[C@H]2CC3C[C@@H]1CC(F)(C3)C2 71256928 ZBDVRJNXUKDRAZ-VZCHMASFSA-N 168.211 2.104 0 40 AEAB CN1CCC[C@H]1c1ccoc1 72221585 KZNHANADKDUBCL-VIFPVBQESA-N 151.209 2.046 0 40 AEAB Cc1noc(-c2cc[nH]c(=S)c2)n1 72226835 YBCHCEDIHKLPSB-UHFFFAOYSA-N 193.231 2.103 0 40 AEAB CNc1ccc2c(c1)CCCC2=O 91366510 ZXGAPAUXCAUXDW-UHFFFAOYSA-N 175.231 2.247 0 40 AEAB COc1ccc(CC(C)(C)O)c(C)c1 95729081 LQKXPKIVMSWKLU-UHFFFAOYSA-N 194.274 2.317 0 40 AEAB CC[C@H](O)Cc1ccc(F)cc1OC 96543552 YSEOOYLELKJGSP-JTQLQIEISA-N 198.237 2.148 0 40 AEAB NCc1cncc2c1CCCCCC2 252483252 DYAKAAVXXURBKL-UHFFFAOYSA-N 190.290 2.199 0 40 AEAB CC[C@@H]1CC[C@@H]2C[C@H]2C1=O 252516988 YPJJVHQFKKKUJI-BWZBUEFSSA-N 138.210 2.012 0 40 AEAB c1ccc(N2CCCCC2)nc1 331981 AJEUJXWLOADTKA-UHFFFAOYSA-N 162.236 2.072 0 40 AEAB O=c1ccccn1CCc1ccccc1 1664388 BVHQLHNISFFNNO-UHFFFAOYSA-N 199.253 2.091 0 40 AEAB in-vitro CC1=CCCC(C)(C)[C@@H]1CO 2044191 WFBRXMMODZGJPF-SECBINFHSA-N 154.253 2.361 0 40 AEAB in-vitro Cc1c(F)ccc2cc(C(=O)O)[nH]c12 16941609 NRDCCEUIQMXPSZ-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB in-vitro COc1ccccc1[C@@H]1C[C@H]1[C@@H](C)N 20392013 JDWXHVHRWUWYGK-MIMYLULJSA-N 191.274 2.146 0 40 AEAB C[C@H](N)COCc1cccc(Cl)c1 28521556 XIKOJNDGYKBZPJ-QMMMGPOBSA-N 199.681 2.204 0 40 AEAB C[C@H](N)COCc1ccc(Cl)cc1 28521558 DUEJKJUIBFUTCF-QMMMGPOBSA-N 199.681 2.204 0 40 AEAB Cc1cc(NC2CC2)ccc1N 35277616 VVFXJINSWCQLMY-UHFFFAOYSA-N 162.236 2.152 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@H](N)C1 39103335 OBRPUNUGMSQVTE-IVZWLZJFSA-N 155.285 2.406 0 40 AEAB CCO[C@H](CN)c1ccccc1C 43038214 DENGEOQIGITVEM-LLVKDONJSA-N 179.263 2.031 0 40 AEAB O=C(O)C1(Cc2ccccc2F)CC1 49807316 RLTHGOMIUBXLQH-UHFFFAOYSA-N 194.205 2.233 0 40 AEAB in-vitro Cc1cc([C@@H](C)NN)ccc1Cl 60157620 VJKOBYWVAPRSEE-SSDOTTSWSA-N 184.670 2.173 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1ccsc1 62713912 WWJFDQUTTSXRDD-NBEYISGCSA-N 168.261 2.232 0 40 AEAB COc1cc(Cl)cc(OC)c1O 71255485 LKRGCEYNNHGULE-UHFFFAOYSA-N 188.610 2.063 0 40 AEAB CCOc1ncc([C@@H](N)CC)cc1C 72222099 YMPKNHWOLCNTKW-JTQLQIEISA-N 194.278 2.199 0 40 AEAB Clc1cnc(-c2ccco2)nc1 95762050 ZWJKQOQBJPFPIW-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB COc1cccc2nc(Cl)n(C)c12 95922644 YLMUZAFFELLNJA-UHFFFAOYSA-N 196.637 2.235 0 40 AEAB C[C@]12CC(=O)O[C@]1(C)[C@@H]1CC[C@@H]2C1 100489628 ZVZZMBPWOUJSTD-YJFSRANCSA-N 180.247 2.128 0 40 AEAB CN(C)c1ccccc1C(=O)C(F)F 307748226 AZBQCNNGMQPUDM-UHFFFAOYSA-N 199.200 2.200 0 40 AEAB O=Cc1cc2c(Cl)nccc2o1 1591561 JUBUEOUKRFKRFP-UHFFFAOYSA-N 181.578 2.294 0 40 AEAB in-vitro OCCSC1CCCCC1 1687467 YXZOWAVBWUAUGP-UHFFFAOYSA-N 160.282 2.045 0 40 AEAB CC1(C)C(=O)OCC2=C1CCCC2 1721547 SIRBNUDEFPSGHB-UHFFFAOYSA-N 180.247 2.440 0 40 AEAB C[C@H]1CCC[C@@H](CC(N)=O)CC1 4691791 FTLIHYMVFALFGD-DTWKUNHWSA-N 169.268 2.078 0 40 AEAB Cc1ccc2c(ccc3nncn32)c1 4822363 KOZAWKCPXJEKJM-UHFFFAOYSA-N 183.214 2.191 0 40 AEAB C=C=C[P@@H](=O)OCCC 5431490 PDBSJNMZIFLJSG-UHFFFAOYSA-N 146.126 2.186 0 40 AEAB CNCCCc1cccc(C)c1 19785235 YOSATRPVBBTSNF-UHFFFAOYSA-N 163.264 2.147 0 40 AEAB O=C(O)c1cc2cc(F)ccc2o1 26420785 HITUZQPFDWNUHA-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB in-vitro O=C(c1ccoc1)N1CCCCCC1 32842888 VXPZNVNCFJITDM-UHFFFAOYSA-N 193.246 2.296 0 40 AEAB NCc1ccc(F)c(C2CC2)c1 32914705 AEBMJKAYVCSCBJ-UHFFFAOYSA-N 165.211 2.162 0 40 AEAB COC(=O)/C=C/c1cc(C)cc(C)c1 39644163 WHPHNGKJSGUXMW-SNAWJCMRSA-N 190.242 2.490 0 40 AEAB CC(C)[C@H](C)NCCN1CCCCC1 42223630 AJXZZIRCRXIVIR-LBPRGKRZSA-N 198.354 2.106 0 40 AEAB CCOc1cc(Cl)ccc1CN 62787104 GAPHYYJDKXWROI-UHFFFAOYSA-N 185.654 2.197 0 40 AEAB in-vitro Cc1ccc(C[C@H](C)O)c(C)c1 84286704 FSERMUBLYPQHFD-JTQLQIEISA-N 164.248 2.227 0 40 AEAB CC(C)Oc1cc(C=O)c(Cl)cn1 90413115 SYJYWUGNXKIVSU-UHFFFAOYSA-N 199.637 2.335 0 40 AEAB COC(=O)c1cc2[nH]ccc2cc1F 96321129 XGDODTXPAIMYNR-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro [C-]#[N+]c1ccc([C@H](C)O)cc1 100183320 YSSMDVVEXUBIRC-ZETCQYMHSA-N 147.177 2.291 0 40 AEAB CCC[C@H](NN)c1cccs1 104555164 SFOZLMHPRZZYAD-ZETCQYMHSA-N 170.281 2.053 0 40 AEAB Cc1cc2c(N)c(F)ccc2cn1 118634989 JJQKJVZURBXDCF-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB COCOc1ccc(F)cc1Cl 306293561 UVXJAEAKVRMXGQ-UHFFFAOYSA-N 190.601 2.462 0 40 AEAB Cc1cccc(C(=O)NC(C)C)c1 579312 MRSCIYJTTAKRON-UHFFFAOYSA-N 177.247 2.133 0 40 AEAB CCOc1cccs1 1586926 VYDVLDNLTSOBLM-UHFFFAOYSA-N 128.196 2.147 0 40 AEAB COc1ccc2c(c1)[C@H](O)CCC2 13683704 NKFNEIYWSQIOLY-LLVKDONJSA-N 178.231 2.065 0 40 AEAB Cc1cc(Cl)c(N)c(Cl)n1 21985723 BDFQTWLWCYNRBP-UHFFFAOYSA-N 177.034 2.279 0 40 AEAB COC(=O)C(C)(C)c1cccs1 34545904 LQNPPYHFNJTOOA-UHFFFAOYSA-N 184.260 2.199 0 40 AEAB CCOC(=N)c1cccc(OC)c1 37928021 GWXKHVMSWNRLNU-UHFFFAOYSA-N 179.219 2.057 0 40 AEAB CC(C)(C)OCC1CC1 39946534 PGTIPHYWXVHGFM-UHFFFAOYSA-N 128.215 2.212 0 40 AEAB CC(=O)c1nc(C(F)(F)F)cs1 71026797 VGGMVWKKEMAJJF-UHFFFAOYSA-N 195.165 2.365 0 40 AEAB in-vitro Fc1ccc(OC2CCC2)nc1 238581653 PCKXIOQGRVBDIO-UHFFFAOYSA-N 167.183 2.152 0 40 AEAB Fc1cccc(CC2COC2)c1 257198025 QOPHOKZVAHPHIO-UHFFFAOYSA-N 166.195 2.015 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)[N@@]1C 2032913535 MKCZABZZOZOQTK-IEBDPFPHSA-N 147.221 2.062 0 40 AEAB Cc1cc(C)n2c(n1)nc1ccccc12 124348 XYOLQZGYDSWZLS-UHFFFAOYSA-N 197.241 2.499 0 40 AEAB O=C1CSC=C(c2ccccc2)O1 1692836 XVZIMLNXDUQNFG-UHFFFAOYSA-N 192.239 2.275 0 40 AEAB CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC=O 4429261 UXXVYTHORUZOJA-IQJOONFLSA-N 182.263 2.374 0 40 AEAB CC[C@@H]1CC[C@H](C)N(N=O)C1 4429771 YRUUIZUNYWSULG-JGVFFNPUSA-N 156.229 2.178 0 40 AEAB CCC(C)(C)C(=O)Nc1ccon1 6634654 APTMOLALAQHOAW-UHFFFAOYSA-N 182.223 2.049 0 40 AEAB CCCCCNC(C)C 19398701 QCWXZFZXEGTLOV-UHFFFAOYSA-N 129.247 2.175 0 40 AEAB C=Cc1ccc(C)cn1 21986941 LCFYCLRCIJDYQD-UHFFFAOYSA-N 119.167 2.033 0 40 AEAB CC(C)C[C@H](C)C[C@H](C)O 32153795 YYUGBYFBCFRGNZ-IUCAKERBSA-N 144.258 2.440 0 40 AEAB in-vitro Cc1cc(NCc2ccco2)no1 62716571 WYPVJIBGUJBVDA-UHFFFAOYSA-N 178.191 2.188 0 40 AEAB O=C(O)[C@@]12CCC[C@@H](CC1)C2 75541142 HJDYARCZSGKTIG-CBAPKCEASA-N 154.209 2.041 0 40 AEAB OCC[C@@H]1C[C@@H]1c1ccccc1 82226919 IVRVDDJTISEWSZ-GHMZBOCLSA-N 162.232 2.173 0 40 AEAB CC(C)[C@@H]1C[C@@H](N)c2ccccc2O1 82389501 QQKDXQOPZWWMNG-PWSUYJOCSA-N 191.274 2.494 0 40 AEAB CC[C@H]1CCCC[C@@H]1CN 82657647 SYYXPQCKXWLCCA-DTWKUNHWSA-N 141.258 2.162 0 40 AEAB CC(=O)[C@H]1N=NC[C@@H]1c1ccccc1 100222556 OYDZUFZRLNOFJY-GHMZBOCLSA-N 188.230 2.194 0 40 AEAB CC(=O)[C@@H]1C[C@@H]2CC(C)(C)[C@@H]1CC2=O 100496128 VQLRIBXOLZWCTH-KXUCPTDWSA-N 194.274 2.217 0 40 AEAB CC(C)(C)c1cccnc1C=O 113070707 ZJPHXZYCYKQOKN-UHFFFAOYSA-N 163.220 2.192 0 40 AEAB CC(C)c1nc(-c2cccnc2)no1 203755114 LOXFPZFXUDWTEU-UHFFFAOYSA-N 189.218 2.255 0 40 AEAB C[C@H](N)[C@@H]1C[C@H]1c1ccc(F)cc1F 242620220 PYWFRYSSAZWFMH-JUWDTYFHSA-N 197.228 2.416 0 40 AEAB C[C@H](O)[C@H]1C[C@H]1c1c(F)cccc1F 252506829 VYKUNZVDNCLMCD-XLPZGREQSA-N 198.212 2.449 0 40 AEAB c1nc(NC2CCC2)cc(C2CC2)n1 585383721 BVQJIAABULRFBN-UHFFFAOYSA-N 189.262 2.318 0 40 AEAB CC1=COC(=O)[C@H]2[C@@H]1CC[C@H]2C 899402 ZDKZHVNKFOXMND-FTLITQJKSA-N 166.220 2.109 0 40 AEAB endogenous,in-man CCN(CC)Cc1ccccc1CO 1582605 VVDVKWMGRINUFM-UHFFFAOYSA-N 193.290 2.021 0 40 AEAB CC(C)c1cccc(C(=O)O)c1N 1721765 VSDBREZLAHYQJY-UHFFFAOYSA-N 179.219 2.090 0 40 AEAB in-vitro CC(C)OC(=O)c1ccccc1F 3164354 MLGWWOOGWXRBTL-UHFFFAOYSA-N 182.194 2.391 0 40 AEAB CC(C)N1C[C@@H]1c1ccccc1 4775904 PPBMXFCPLNONPZ-JHJMLUEUSA-N 161.248 2.452 0 40 AEAB CCOc1ccccc1[C@H](C)O 12506440 JDWJORYBUIOXEE-QMMMGPOBSA-N 166.220 2.139 0 40 AEAB in-vitro OC1(c2ccc(F)cc2)CCC1 32296993 MBVLHXXNLWCACK-UHFFFAOYSA-N 166.195 2.197 0 40 AEAB FC(F)(F)C(F)(F)c1cc[nH]n1 34745709 QZJAVSFWFNBKFU-UHFFFAOYSA-N 186.083 2.064 0 40 AEAB COc1ccc(C)cc1CNC1CC1 35161833 JAHDIBDAFHQNTO-UHFFFAOYSA-N 191.274 2.256 0 40 AEAB Cc1ccc(C)c(CCCN)c1 36203736 CKCKJVMJAGARBB-UHFFFAOYSA-N 163.264 2.195 0 40 AEAB CCOCCN[C@H](C)[C@@H](C)CC 36228315 GCCLZTSNJSKUKK-VHSXEESVSA-N 173.300 2.047 0 40 AEAB CC[C@@H](O)c1cccc(C)c1 37465433 YMFDHKOYLATDND-SNVBAGLBSA-N 150.221 2.438 0 40 AEAB CN[C@H]1CCc2c(C)cccc21 42405229 PMPASAQGWOEAHB-NSHDSACASA-N 161.248 2.202 0 40 AEAB O=C(O)c1nc2ccccc2cc1F 71255612 GPOCCEKHGSAOAJ-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB COCOc1cc(F)ccc1C 168709465 AJDFURMBGOGECG-UHFFFAOYSA-N 170.183 2.117 0 40 AEAB Cc1cccc(N[C@@H]2CCC[C@H]2N)c1 225719414 BCCXCFYFTDCMKA-VXGBXAGGSA-N 190.290 2.287 0 40 AEAB COc1ccc([C@@H]2C[C@@H]2C(C)=O)cc1 1403438 CIFHCHHNJJMKPJ-NEPJUHHUSA-N 190.242 2.388 0 40 AEAB C=C(c1ccccc1)[n+]1ccccc1 2029217 GQBRDFDGPIWBGM-UHFFFAOYSA-N 182.246 2.493 0 40 AEAB ONc1nc2ccccc2s1 5605083 DTFHDYAKOVQTFH-UHFFFAOYSA-N 166.205 2.097 0 40 AEAB Cc1cc(=O)c2c(C)cc(O)cc2o1 14447816 CRNGFKXWIYTEPH-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB endogenous,in-man Cc1cc(Cl)c(F)cn1 21982020 WFWCXLYGQBLSGP-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB in-vitro Cc1ccccc1OCCCCO 33641171 ZNJMNGCSHAXCOS-UHFFFAOYSA-N 180.247 2.146 0 40 AEAB N[C@H]1C[C@@H]1c1ccccc1OC(F)F 37381242 MMHSOZJIUICMIQ-SFYZADRCSA-N 199.200 2.103 0 40 AEAB CCSc1ncc2ccccn12 39253842 FQSIWEZKUKTRHO-UHFFFAOYSA-N 178.260 2.446 0 40 AEAB in-vitro C/C=C/C=C/C(=O)Nc1cccnc1 40160791 FMFRJROPMRNZSV-AOGGBPEJSA-N 188.230 2.152 0 40 AEAB C=CC(=O)N[C@@H](C)c1cccc(F)c1 40799454 SPDYSZWKVSAZGK-QMMMGPOBSA-N 193.221 2.189 0 40 AEAB CCOc1ccc2c(c1)CNCCC2 57937183 DTINPHIRDQCPBJ-UHFFFAOYSA-N 191.274 2.121 0 40 AEAB F/C=C/C(F)(F)F 64370167 CDOOAUSHHFGWSA-OWOJBTEDSA-N 114.041 2.032 0 40 AEAB Cc1ccccc1[C@@H]1CSCCN1 70588114 ZSPKFMZGCLDYFF-NSHDSACASA-N 193.315 2.373 0 40 AEAB C=Cc1cnc(OCC)c(C)c1 72222103 LGJBKJWFKBDSLC-UHFFFAOYSA-N 163.220 2.432 0 40 AEAB CC(C)NCc1cccnc1Cl 83340988 IAOLFSRJDKLAEU-UHFFFAOYSA-N 184.670 2.233 0 40 AEAB CCCCn1ncc(N)c1C(C)C 85634673 OPMRCGVJKANYKH-UHFFFAOYSA-N 181.283 2.389 0 40 AEAB in-vitro OCC1([C@H](O)C2CCCC2)CCCC1 96527328 RMOMEQLSVQUNHC-LLVKDONJSA-N 198.306 2.090 0 40 AEAB O=Cc1ccccc1CC(F)F 98210772 ZLLCVDJONCAZMX-UHFFFAOYSA-N 170.158 2.307 0 40 AEAB Cc1ncc(C=O)c2c1CCCC2 242543292 JVLQRZNXFSKHSO-UHFFFAOYSA-N 175.231 2.081 0 40 AEAB CCn1ncc2c1C[C@H]1CC[C@H]2C1 575423976 IPHNICCTQAESCJ-IUCAKERBSA-N 176.263 2.343 0 40 AEAB CC(C)(O)[C@@H]1CCC[C@H](F)C1 584905816 CYHDTGZPXYZGOK-SFYZADRCSA-N 160.232 2.286 0 40 AEAB CCCCCC(=O)CCCC(=O)O 1845932 SDKDCMWTAOZNGB-UHFFFAOYSA-N 186.251 2.391 0 40 AEAB c1ccc(CNc2ncccn2)cc1 3165564 XLWNLCSWRLEMJR-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB Cc1cc([C@@H](C)N)c(C)s1 3705315 FCVVALGYYCPMEM-ZCFIWIBFSA-N 155.266 2.385 0 40 AEAB in-vitro C[C@@H]1C[C@@H](OC=O)CC(C)(C)C1 4277027 MTZUWXFUKUHVMV-RKDXNWHRSA-N 170.252 2.374 0 40 AEAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C 5696685 URSHPEXHKVYLIY-MMWGEVLESA-N 195.306 2.337 0 40 AEAB CC1=CCCC(C)(C)[C@H]1C(=O)O 5766986 DSXREEOZPPFGJQ-MRVPVSSYSA-N 168.236 2.454 0 40 AEAB Nc1c[nH]nc1-c1ccc(Cl)cc1 14007897 LFSLUVMNIIJPQB-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB Cc1ccc2cnoc2c1 18615554 VZVAQLOROCVVSN-UHFFFAOYSA-N 133.150 2.136 0 40 AEAB in-vitro O[C@H]1CCc2c(Cl)cccc21 19727090 IDHGYOQGMVANDO-VIFPVBQESA-N 168.623 2.320 0 40 AEAB in-vitro COC(OC)c1ccc(C(C)=O)cc1 34061241 CGVIVIJQACBWNG-UHFFFAOYSA-N 194.230 2.181 0 40 AEAB Cc1ccc2ncccc2c1O 34516150 ZWMNWHYDZZZKPK-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB C/C(=C/C(=O)O)c1ccccc1F 40071221 XXKVFOSJPHPHOZ-SREVYHEPSA-N 180.178 2.314 0 40 AEAB Cc1ccsc1[C@H](C)O 42731035 GBOQHKONOPQNPU-LURJTMIESA-N 142.223 2.110 0 40 AEAB C[C@H]1CCCC[C@]1(O)C(F)(F)F 43367808 OZRKZYZFYUFGLK-NKWVEPMBSA-N 182.185 2.490 0 40 AEAB N[C@H](Cc1ccsc1)C(F)(F)F 51971807 JZIOYEJXMKNDLL-ZCFIWIBFSA-N 195.209 2.180 0 40 AEAB CCCCC[C@H](C)N1CCNC[C@@H]1C 67800321 VXCGWSZMVQMRRH-RYUDHWBXSA-N 198.354 2.249 0 40 AEAB O=Cc1cnc2ccsc2c1 68592169 AYYSYOMUORYGOV-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB in-vitro Cc1cnccc1C1=NCCCC1 72221401 QFSYMFGSVXMUEU-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB NCC1(Cc2ccccc2F)CCC1 83570288 BKSVKACCAUNCSF-UHFFFAOYSA-N 193.265 2.497 0 40 AEAB CCOC(=O)N[C@H]1C[C@H]2C=C[C@H]1CC2 104115380 BYMDTBMTLHXZKJ-GUBZILKMSA-N 195.262 2.087 0 40 AEAB CCCCNc1cc(C)nn1CC 256055009 YUJRKKIMIMJELI-UHFFFAOYSA-N 181.283 2.423 0 40 AEAB Clc1ccnc(N2CCCCC2)n1 331183 DFNTXDDYVXGSLY-UHFFFAOYSA-N 197.669 2.120 0 40 AEAB in-vitro CC[N+]1=C(C)S[C@H]2C=CC=C[C@@H]21 4211575 MPBBVXQANLXLCB-UWVGGRQHSA-N 180.296 2.047 0 40 AEAB COc1cc(C(C)C)cc(C=O)c1O 4290750 SRHGPMDPQDFHJB-UHFFFAOYSA-N 194.230 2.337 0 40 AEAB C[C@H](F)C(=O)c1ccccc1 5734709 RWELYCYPEFUDEH-ZETCQYMHSA-N 152.168 2.227 0 40 AEAB CCC(=O)Oc1ccc(F)cc1F 8729718 XDQYVCHPHFEEKY-UHFFFAOYSA-N 186.157 2.280 0 40 AEAB CNCc1cccc2c1OC(C)(C)C2 12370193 ZXAQWZXMLFUWJO-UHFFFAOYSA-N 191.274 2.120 0 40 AEAB in-vitro CC(=O)O[C@H]1CCC=CCCC1 18168281 QWGXPNSOYZOCHH-JTQLQIEISA-N 168.236 2.438 0 40 AEAB CCN(CC)c1cc(C)ccc1N 34112031 XCJYAIRYMWYUAX-UHFFFAOYSA-N 178.279 2.423 0 40 AEAB CC1(C)Oc2cccc(C=O)c2O1 34334343 RMOKRPOMUJFXSE-UHFFFAOYSA-N 178.187 2.006 0 40 AEAB in-vitro Cc1[nH]ncc1CNc1ccccc1 36901399 UAEBGLYMPNIOSV-UHFFFAOYSA-N 187.246 2.330 0 40 AEAB Clc1nccn1[C@H]1CCCCO1 38538291 CPSFPHUOZKDFTK-SSDOTTSWSA-N 186.642 2.236 0 40 AEAB O=C(c1ccccn1)C1CCC1 43210456 JUFVVUQDXNEDAV-UHFFFAOYSA-N 161.204 2.064 0 40 AEAB CCO[C@@H]1CCCCCC[C@H]1NC 44046097 CWWVXBUSBXXSAY-GHMZBOCLSA-N 185.311 2.334 0 40 AEAB C[C@@H](O)C1(c2ccccc2)CC1 62780742 SZAGNANIPCREKK-SECBINFHSA-N 162.232 2.099 0 40 AEAB O=C(O)[C@H]1CC[C@H]1c1ccccc1 71617216 NYTUABLWSVGNGV-UWVGGRQHSA-N 176.215 2.265 0 40 AEAB CCCCCN1C=CN=CC1 82044000 WJWXFOMQKJSYMW-UHFFFAOYSA-N 152.241 2.034 0 40 AEAB CCCNC[C@H]1CC[C@H]1C 85632526 MBISYTDUPYJITN-RKDXNWHRSA-N 141.258 2.032 0 40 AEAB FC(F)(F)SC[C@H]1CCCCN1 91252755 KQWWXKNNXQPJLT-ZCFIWIBFSA-N 199.241 2.382 0 40 AEAB CC[C@H]1CC[C@@H](C)N1C(=O)NC(C)C 95458667 ZZVOUNLBDXHITQ-ZJUUUORDSA-N 198.310 2.367 0 40 AEAB Nc1cc(C2CC2)cs1 103624526 IEXWBOIIGQIFNQ-UHFFFAOYSA-N 139.223 2.208 0 40 AEAB CCCCCNc1cnn(C)c1C 256050974 HGDLZRBBUAZLMB-UHFFFAOYSA-N 181.283 2.331 0 40 AEAB CNc1cc(C)nc(-c2ccccc2)n1 347794 QAHZZTXTAQUQLC-UHFFFAOYSA-N 199.257 2.494 0 40 AEAB COc1ccc([C@@H](C)N(C)C)cc1 2032471 LQDVXFWVAVGJMG-SECBINFHSA-N 179.263 2.318 0 40 AEAB CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 4410314 RGVQNSFGUOIKFF-ZIQFBCGOSA-N 192.258 2.150 0 40 AEAB CCc1nc2cc(C(=O)O)ccc2o1 20222849 VMBLBEMABFFRSG-UHFFFAOYSA-N 191.186 2.088 0 40 AEAB CCCNc1ccc(C)cc1N 37401203 QWTCJUZMGJVUOP-UHFFFAOYSA-N 164.252 2.399 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1ccc(F)c(F)c1 54588352 XYVBZBFLBWPKQW-BDAKNGLRSA-N 197.228 2.288 0 40 AEAB Fc1cc2c(cc1F)NCCCN2 71790375 XJFPSKRYBKYYNR-UHFFFAOYSA-N 184.189 2.192 0 40 AEAB in-vitro COc1cccc(C2([C@@H](C)O)CC2)c1 84352665 RKRGLZBSLFOMBP-SECBINFHSA-N 192.258 2.108 0 40 AEAB CCNCc1cccc(C)c1OC 95094804 UXZQQBNQCXOEIU-UHFFFAOYSA-N 179.263 2.113 0 40 AEAB CC(C)CO[C@@H]1CN[C@H](C(C)C)C1 217858179 JIFCDKXNNDWKEU-QWRGUYRKSA-N 185.311 2.046 0 40 AEAB Cc1ccc(SCC(=N)N)cc1 126685 KUHIQFHLEPZPAI-UHFFFAOYSA-N 180.276 2.023 0 40 AEAB CC1C[C@H](C)N(C)[C@H](C)C1 1585576 HGOBOOSDBONHTB-CBLAIPOGSA-N 141.258 2.125 0 40 AEAB CCCC(C)(C)CCO 2578825 RAKYQWCHMSXUEG-UHFFFAOYSA-N 130.231 2.195 0 40 AEAB O=C(NC1CC1)N1CCCCCCC1 12943687 AIJBUGMSLPXNHS-UHFFFAOYSA-N 196.294 2.125 0 40 AEAB CC(C)(C)COC[C@@H]1CCCNC1 14628626 BBZWJKVBQAJXGN-SNVBAGLBSA-N 185.311 2.049 0 40 AEAB in-vitro CC(C)(C)COC[C@H]1CCCNC1 14628628 BBZWJKVBQAJXGN-JTQLQIEISA-N 185.311 2.049 0 40 AEAB in-vitro Nc1cnccc1OC1CCCCC1 20370506 YYBUVQOUGYMJDM-UHFFFAOYSA-N 192.262 2.375 0 40 AEAB Cc1ccccc1[C@H]1C[C@H]1C(=O)O 31829269 JLTWVSDENGCCEJ-NXEZZACHSA-N 176.215 2.183 0 40 AEAB CCc1nc2ccc(C(=O)O)cc2o1 33420202 KARPDPLBYZRBKG-UHFFFAOYSA-N 191.186 2.088 0 40 AEAB CC(C)c1nccn1[C@@H]1CCC[C@H]1O 37694208 WUCJSIYBKBJLGC-NXEZZACHSA-N 194.278 2.092 0 40 AEAB CCC(CC)n1ncc(C(=O)O)c1C 42288538 DCWBVUNRENAZLT-UHFFFAOYSA-N 196.250 2.251 0 40 AEAB C[C@@]1(O)CCC[C@H](C(F)(F)F)C1 82863072 JMPWQCUTPMHHRL-NKWVEPMBSA-N 182.185 2.490 0 40 AEAB in-vitro CO[C@H](C[C@@H]1CCCCN1)C(C)C 96530045 JQYHDANLOFZVLJ-WDEREUQCSA-N 185.311 2.190 0 40 AEAB CC/C=C(\C)C(=O)NCc1ccco1 97040447 XVLZHEDQJFPRHM-WEVVVXLNSA-N 193.246 2.252 0 40 AEAB CCC(=O)[C@H]1Cc2ccccc2C1=O 105748153 RFFLRSHFPQVRHR-SNVBAGLBSA-N 188.226 2.021 0 40 AEAB CCCC[C@@H]1C[C@@H](O)CN1CC(C)C 217880554 XQKHTYGYGDAATB-VXGBXAGGSA-N 199.338 2.268 0 40 AEAB CC(F)(F)CNc1ncccc1F 306637356 BKUAQZLMVXKCSP-UHFFFAOYSA-N 190.168 2.288 0 40 AEAB CC(=O)Nc1cccc(OC(C)C)c1 109045 CGSIWFBZZANZAR-UHFFFAOYSA-N 193.246 2.432 0 40 AEAB CCC[C@@H](N)Cc1ccccc1 5311039 VXGQDFOHLMAZIV-LLVKDONJSA-N 163.264 2.357 0 40 AEAB in-vitro CCOC(=O)/C=C/CC(C)C 5854377 XBRGZVMBYLXWTE-FNORWQNLSA-N 156.225 2.152 0 40 AEAB in-vitro C[C@@H](N)CC1=CCCCC1 8614855 YLEJNHKGVADOTF-MRVPVSSYSA-N 139.242 2.224 0 40 AEAB CC(C)c1ccccc1OCC(=N)N 19517782 BGAZPFHVINVQKH-UHFFFAOYSA-N 192.262 2.125 0 40 AEAB CN(C)c1ccc(C2=NCCC2)cc1 22115623 MAQXGFBLXRXGSE-UHFFFAOYSA-N 188.274 2.336 0 40 AEAB Cc1cccc(C(C)(C)CN)c1 33487047 QOIWNUGQGPTFRQ-UHFFFAOYSA-N 163.264 2.231 0 40 AEAB in-vitro CCOC(=O)Cc1cccc(C)c1F 43503570 VVXWPNINJRWSES-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB COc1ccc(C2CC2)cc1CN 52886477 GCUAMAMCIZOWIE-UHFFFAOYSA-N 177.247 2.031 0 40 AEAB CC(=O)c1ccc(F)cc1N(C)C 75772108 ZPSFNOWYGDIUBE-UHFFFAOYSA-N 181.210 2.094 0 40 AEAB in-vitro CC(=O)c1cccc2c1CCCN2C 82881434 HRJUTQTURSYTSE-UHFFFAOYSA-N 189.258 2.272 0 40 AEAB Cc1ccc(OC2(CO)CC2)c(C)c1 96511787 HMCIUZMYSONGTN-UHFFFAOYSA-N 192.258 2.207 0 40 AEAB CC(C)(C)[C@H]1CNC[C@H](C(C)(C)C)O1 101247278 MUUOKUTZQUUSRD-NXEZZACHSA-N 199.338 2.436 0 40 AEAB Cc1cc(Cl)nc(Cl)c1CO 166853341 UVMXJOJDQBRPOZ-UHFFFAOYSA-N 192.045 2.189 0 40 AEAB CC(C)(C)OC(=O)CC(=O)C1CCC1 199513667 FPQNBUFJNDTMPS-UHFFFAOYSA-N 198.262 2.087 0 40 AEAB COC(=O)[C@@H]1CC[C@@H]1c1ccccc1 217790164 HYKSBYAKIAMERH-GHMZBOCLSA-N 190.242 2.353 0 40 AEAB NOCc1ccccc1C(F)(F)F 167858 XFYYOFGQOQXXTP-UHFFFAOYSA-N 191.152 2.096 0 40 AEAB FC(F)=CC(F)(F)F 1845821 QAERDLQYXMEHEB-UHFFFAOYSA-N 132.031 2.329 0 40 AEAB C[C@@H](N)CCCc1ccccc1 4997811 RFKNDRWCBBUQAB-SNVBAGLBSA-N 163.264 2.357 0 40 AEAB Cc1ccc([C@@H](C)CN)cc1 19726051 OSYBUIYEZRXUGS-VIFPVBQESA-N 149.237 2.057 0 40 AEAB in-vitro CC(C)[C@]12CC[C@@](C)(O)[C@H]1C2 30724426 KXSDPILWMGFJMM-OPRDCNLKSA-N 154.253 2.194 0 40 AEAB in-vitro Cc1cc(C)c(O)c(N=O)c1 31938670 KIDFFZVGDIMIOZ-UHFFFAOYSA-N 151.165 2.407 0 40 AEAB CC(=O)c1ccc(C)[nH]c1=S 33779834 HTDRDVRSZIDMFN-UHFFFAOYSA-N 167.233 2.255 0 40 AEAB Clc1ccccc1-c1cn[nH]n1 34049726 PINMMJBKQZJEDY-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB O=C(O)C1(Cc2ccccc2)CCC1 34625656 HMKZTNDNIPVLQW-UHFFFAOYSA-N 190.242 2.484 0 40 AEAB in-vitro Cc1sc(CC(=O)O)nc1C(C)C 37755182 VIELPSWNZADKHA-UHFFFAOYSA-N 199.275 2.202 0 40 AEAB in-vitro Fc1cccc(F)c1C1OCCO1 38973661 NKMLLTBCXNMBBP-UHFFFAOYSA-N 186.157 2.010 0 40 AEAB Cc1nc(C)c(CNC2CC2)s1 52330832 UVGFAPXVCZBWBA-UHFFFAOYSA-N 182.292 2.012 0 40 AEAB Cc1ccc(OC(F)F)c(C=O)c1 70955474 GCAPSKHMYYUTMB-UHFFFAOYSA-N 186.157 2.409 0 40 AEAB in-vitro C[C@@H](Cc1cc(N)[nH]n1)C(C)(C)C 72266424 RVWZQJWLAVUWMO-ZETCQYMHSA-N 181.283 2.217 0 40 AEAB in-vitro Cc1cc2c(c(C(=O)O)c1)O[C@H](C)C2 82389009 ZNAHOTRZSNKLCL-SSDOTTSWSA-N 192.214 2.017 0 40 AEAB Cc1ccc(S)c(C=O)c1 90668822 HQROGVVBGYLYSX-UHFFFAOYSA-N 152.218 2.096 0 40 AEAB CC1(C)[C@@H]2CCC(=O)[C@@H]1C2 100027304 XZFDKWMYCUEKSS-RQJHMYQMSA-N 138.210 2.012 0 40 AEAB CC[C@H]1C(=O)N(C)c2ccccc21 100051359 DATXIRBYUHELMF-MRVPVSSYSA-N 175.231 2.157 0 40 AEAB Cc1cc(O)ccc1NC(=O)C(C)C 1017083 KMLSSQHIYQVSJP-UHFFFAOYSA-N 193.246 2.295 0 40 AEAB COc1c(C)cccc1C(C)=O 1678790 ZNGYDDNTJSOJAP-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB in-vitro O=C1CC[C@H]2CCC[C@H]1C2 1714620 JTYKTCBMGNIYBC-SFYZADRCSA-N 138.210 2.156 0 40 AEAB Cn1c(=N)sc2cc(Cl)ccc21 2455280 UICHHPJQIIVIRA-UHFFFAOYSA-N 198.678 2.373 0 40 AEAB in-vitro Cc1csc(N2CCCC2)n1 3394938 XFAABPUSPQCRIY-UHFFFAOYSA-N 168.265 2.052 0 40 AEAB CC(=O)[C@@]1(C)CC[C@H](C(=O)O)C1(C)C 3845917 ZAHSHALPBDCZBT-LDYMZIIASA-N 198.262 2.103 0 40 AEAB CC(C)Oc1ccc([C@H](C)N)cc1 4992624 QDLPHPPYMUBDRB-VIFPVBQESA-N 179.263 2.494 0 40 AEAB in-vitro c1cncc(CCc2cccnc2)c1 13283861 XGARFEAOJKHVAD-UHFFFAOYSA-N 184.242 2.262 0 40 AEAB Cc1cccc2[nH]cc(CCCN)c12 20269186 OFNNDSAJFFRFLE-UHFFFAOYSA-N 188.274 2.368 0 40 AEAB CCOCCNC1CCCCCC1 35098234 GFJTVTROQJOUPE-UHFFFAOYSA-N 185.311 2.335 0 40 AEAB CC[C@@H](CO)N[C@H](C)C1CCCCC1 37238559 DOHZDLAMTALOCE-PWSUYJOCSA-N 199.338 2.316 0 40 AEAB Cc1cccc(C(=O)S)c1 39251725 KUUBHOLGHXMYGR-UHFFFAOYSA-N 152.218 2.065 0 40 AEAB COC(=O)CC1CCC(C)CC1 39298310 FCNYEVACUORKIT-UHFFFAOYSA-N 170.252 2.376 0 40 AEAB Cc1ccc(C[C@H](C)CN)c(C)c1 83963917 PEAYVMBJKYXVNL-JTQLQIEISA-N 177.291 2.441 0 40 AEAB Cc1cccc(/C=C/S(C)(=O)=O)c1 95095252 RFCYIPYWYONFEP-VOTSOKGWSA-N 196.271 2.010 0 40 AEAB [C-]#[N+]c1ccc(Cl)cn1 100716033 IOOLWTVXWRNWHG-UHFFFAOYSA-N 138.557 2.286 0 40 AEAB NCC1(c2cccc(Cl)c2F)CC1 106877408 MVOLZLTZQFPXCG-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB CCCCn1c(CC)ccc1CO 226022160 AUNVXCQOHAHBJX-UHFFFAOYSA-N 181.279 2.343 0 40 AEAB Nc1ccccc1C12CC(C1)C2 1772820975 XSBLCBCMUZNSQA-UHFFFAOYSA-N 159.232 2.320 0 40 AEAB Nc1cc2c3c(cccc3c1N)CC2 1593118 IHVJPPRKZYAHFX-UHFFFAOYSA-N 184.242 2.103 0 40 AEAB CN(C)CSc1ccccc1 1733726 XUMACTSKEFMVLW-UHFFFAOYSA-N 167.277 2.298 0 40 AEAB Cc1ccc(/C=C/C(=O)O)s1 2504890 MHOAQQYXASUJOT-SNAWJCMRSA-N 168.217 2.154 0 40 AEAB CNC[C@@H](O)[C@]1(C)CC[C@H](C)C1(C)C 3846190 GNYKHQJGTQHNQT-UMNHJUIQSA-N 199.338 2.029 0 40 AEAB C[C@@H]1CCc2cccc(O)c2N1 3886831 PDEJYMBYUUOXQA-SSDOTTSWSA-N 163.220 2.139 0 40 AEAB in-vitro CC(C)[C@H](O)C1=CC[C@H](C)C1 4691889 SXZWBJOPTVLRJQ-WPRPVWTQSA-N 154.253 2.360 0 40 AEAB CN(C)c1ccc(-c2cnccn2)cc1 12357056 DZUNRGKWNPAWOU-UHFFFAOYSA-N 199.257 2.210 0 40 AEAB COc1ccc(-c2cnc[nH]2)cc1 13142387 WQROVAMZYXDXAB-UHFFFAOYSA-N 174.203 2.085 0 40 AEAB CN1CCC(NC2CCCCC2)CC1 14608618 PEJMIIJDQORDIO-UHFFFAOYSA-N 196.338 2.003 0 40 AEAB in-vitro CCCOc1ccc(C=O)cc1F 37025615 JUJONVSVSLGOEE-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB Cc1ccc(O[C@@H](C)CO)cc1C 41201384 SHWRVMFAFWFZKK-JTQLQIEISA-N 180.247 2.063 0 40 AEAB CC(C)=C[C@H]1C[C@@H]2C[C@@H]2C1=O 45069554 BQQHXKCKJZJHLC-VGMNWLOBSA-N 150.221 2.178 0 40 AEAB CC(=O)c1ccc2c(c1O)CCC2 60145455 WLOCMAAVURAHCA-UHFFFAOYSA-N 176.215 2.084 0 40 AEAB c1ccc(OC[C@@H]2CCOC2)cc1 70234541 BFHVVFVDCVTPSO-SNVBAGLBSA-N 178.231 2.102 0 40 AEAB CC[C@@H](COC)NCc1cccs1 70623749 DUSMKIQAVAOXFS-VIFPVBQESA-N 199.319 2.263 0 40 AEAB OC12CCC3C[C@@H](C[C@@H](C3)C1)C2 95093066 UYAPHBILAQZRSM-GGWWSXTCSA-N 166.264 2.338 0 40 AEAB Oc1cccc(F)c1OC(F)F 238724637 MPDIGHDIMLKWGV-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB CSc1cc(F)c(CO)cc1F 257955895 BIIOQINGKOTXGN-UHFFFAOYSA-N 190.214 2.179 0 40 AEAB CC(=O)N1CCC[C@@]1(C)CC(C)C 334547265 GFZJQKVJLIQCED-NSHDSACASA-N 183.295 2.434 0 40 AEAB CCOC(=O)Nc1ccc(F)cc1 1280966 DINDVNWMRYDSGO-UHFFFAOYSA-N 183.182 2.394 0 40 AEAB Cc1ccc(N2CCCOC2=O)cc1 1597003 SPQSAZKYWGHJLC-UHFFFAOYSA-N 191.230 2.342 0 40 AEAB CC(C)OC(=O)NCc1ccccc1 1666618 GEJIHIZACACFAC-UHFFFAOYSA-N 193.246 2.321 0 40 AEAB COc1ccc(/C=C(/C)C(=O)O)cc1 1681225 SVHHFLSABYBJTE-FPLPWBNLSA-N 192.214 2.183 0 40 AEAB C[C@@H]1CC(C)(C)OC(C)(C)O1 5052101 SQVMCGWVSBBJRW-SSDOTTSWSA-N 158.241 2.327 0 40 AEAB CCCOC(=O)c1ccccc1F 6880600 IOQAFIPZQVBMTK-UHFFFAOYSA-N 182.194 2.393 0 40 AEAB C/C=C/C=C\C(=O)NCCCC 17284008 DOTGTWWLQRKSJA-AXDYLVROSA-N 167.252 2.035 0 40 AEAB Clc1ccccc1[C@@H]1CO1 19730648 RTPJBMWUVSTBPC-QMMMGPOBSA-N 154.596 2.411 0 40 AEAB in-vitro Cc1cc(Cl)cc2c1OCC2=O 35652481 DLGZIURWRJSTCJ-UHFFFAOYSA-N 182.606 2.224 0 40 AEAB in-vitro CC[C@](C)(N)CC(C)C 37380356 AXJOZFAYYBUILC-QMMMGPOBSA-N 129.247 2.160 0 40 AEAB O[C@@H]1CCC[C@H]1Oc1cccc(F)c1 37695829 NMRAJBFDUFYELZ-GHMZBOCLSA-N 196.221 2.118 0 40 AEAB Cc1ccc2c(c1)OCC(=S)N2 45918657 LDSJUAWDVLZBKY-UHFFFAOYSA-N 179.244 2.127 0 40 AEAB CC(C)Oc1ccccc1C[C@H](C)O 58002636 OBYFDIBXMYEEBE-JTQLQIEISA-N 194.274 2.397 0 40 AEAB CC[C@@H](O)Cc1ccc(F)c(F)c1 87447873 JSRDNMGGOHHHBV-MRVPVSSYSA-N 186.201 2.278 0 40 AEAB CC1(Br)CCC1 147034213 QSTWOFDDPACDDT-UHFFFAOYSA-N 149.031 2.324 0 40 AEAB CCCOCC(C)(F)F 167470775 HEIQPNGPQCIQJV-UHFFFAOYSA-N 138.157 2.068 0 40 AEAB Fc1cccnc1OCC1CCC1 585655246 YTORIPKWNQMTTM-UHFFFAOYSA-N 181.210 2.400 0 40 AEAB CC[C@@H](C)CN1CCNCCC1(C)C 712541728 VMLOYRTVWZBHHA-LLVKDONJSA-N 198.354 2.106 0 40 AEAB C[C@H]1[C@H]2C[C@H](CC2=O)C1(C)C 1635154 TZAXGXBLCOILBQ-XLPZGREQSA-N 152.237 2.258 0 40 AEAB CC(C)COC(=O)CCc1ccco1 2041131 SVDPTFHRRNUNRS-UHFFFAOYSA-N 196.246 2.411 0 40 AEAB endogenous,in-man Cc1cc(C)[n+]2c(C)c(C)sc2n1 3092769 KZULJXCVGJENQR-UHFFFAOYSA-N 193.295 2.115 0 40 AEAB CNc1nsc2ccccc12 3636159 PBOWATRTPOODND-UHFFFAOYSA-N 164.233 2.338 0 40 AEAB O=C(O)CCCCCc1ccccn1 4137161 WSMRJBYOIBBOQN-UHFFFAOYSA-N 193.246 2.269 0 40 AEAB Cc1ccc(N(C)C)s1 5618629 HVIXYALOWFLTMG-UHFFFAOYSA-N 141.239 2.123 0 40 AEAB CCC[C@H](C)CC(C)=O 5841073 BIFPSSTVLFHHEI-ZETCQYMHSA-N 128.215 2.402 0 40 AEAB in-vitro CC[C@@H](C)C1=NCCS1 5922096 SAWWKXMIPYUIBW-ZCFIWIBFSA-N 143.255 2.178 0 40 AEAB in-vitro Clc1cccc(-c2nnco2)c1 11565803 PPPRLXXCIJKANA-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB in-vitro CN[C@H]1C[C@@H](C)CC(C)(C)C1 19271942 DBIKWHSBKVRPBS-BDAKNGLRSA-N 155.285 2.421 0 40 AEAB CCC[C@H](C)[C@H]1CCCN1 20251812 IXCHPPILTWOTIC-DTWKUNHWSA-N 141.258 2.175 0 40 AEAB in-vitro Cc1nc(-c2ccc(Cl)cc2)n[nH]1 36960672 QGJINLLCPIBQLV-UHFFFAOYSA-N 193.637 2.434 0 40 AEAB CCOC(=O)[C@@H](C)n1c(C)ccc1C 39252825 MDUNLOCYHWMLPY-SNVBAGLBSA-N 195.262 2.229 0 40 AEAB COc1ccccc1[C@H]1NCCS1 53278362 HJPJOKSJGDFDBQ-JTQLQIEISA-N 195.287 2.030 0 40 AEAB O=C(O)c1cc[nH]c1C1CCCC1 84445297 UTBDSPPUHWEBHB-UHFFFAOYSA-N 179.219 2.371 0 40 AEAB Cc1cc(C(=O)O)c2[nH]ccc2c1 91305595 VSHXZVNMWRDXSB-UHFFFAOYSA-N 175.187 2.175 0 40 AEAB CC[C@H](O)Cc1cc(F)ccc1C 96543518 VXZICJMKRUDGJJ-NSHDSACASA-N 182.238 2.448 0 40 AEAB CC1(C)[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C2 104184502 KJKODDSNIDHCKV-BWZBUEFSSA-N 168.236 2.143 0 40 AEAB N=[S@](=O)(c1ccccc1)C1CC1 113935587 XQXOQPMWQULODK-LBPRGKRZSA-N 181.260 2.255 0 40 AEAB Oc1cc(F)cc2cnccc12 1857790673 UGLDEQNUJJOAJD-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB Fc1cc(F)cc(-c2cn[nH]c2)c1 1503034 KNSJJZKQRHFLRS-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB CC[C@@]1(O)c2ccccc2[C@H]1C 3847737 HSANTXNOIYBZPE-KCJUWKMLSA-N 162.232 2.401 0 40 AEAB CCC[C@@H]1OC[C@@H](C)[C@H](C)O1 5052122 BVHDQWOKDXHWOK-HRDYMLBCSA-N 158.241 2.184 0 40 AEAB c1ccc(CCc2ccncc2)nc1 11535823 UBSFGMNSBVMFMM-UHFFFAOYSA-N 184.242 2.262 0 40 AEAB NCc1cc(Cl)c(O)c(Cl)c1 12394237 YNFMNTQVKRYSAD-UHFFFAOYSA-N 192.045 2.158 0 40 AEAB Cc1cccc(-c2cccnc2)n1 13607107 JGRRGVGXYDGQLG-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB in-vitro Cc1cc2cc[nH]c2cc1N 14985798 UDRZZTWNPXZLNS-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB in-vitro CCC[C@@H](C)NC[C@@H]1CCCN1CC 19960813 LTXCEJDUXAAADL-NEPJUHHUSA-N 198.354 2.249 0 40 AEAB CCn1nc(C)c(Cl)c1C 34925007 YMYAQCUZISCOIL-UHFFFAOYSA-N 158.632 2.173 0 40 AEAB Cc1cc(C(=O)C2CC2)ccc1O 41199474 BBIQUPXOGLYBNL-UHFFFAOYSA-N 176.215 2.293 0 40 AEAB CC[C@@H](O)c1sccc1C 42730797 DLPDTEIDWPIYIB-SSDOTTSWSA-N 156.250 2.500 0 40 AEAB CCC(C)(C)NCC1CCOCC1 52171687 QUUCLNUERYNWBD-UHFFFAOYSA-N 185.311 2.191 0 40 AEAB CNC[C@H]1C[C@@H]1c1cccc(OC)c1 54588649 QKLHEZFAYYRVSO-ZYHUDNBSSA-N 191.274 2.018 0 40 AEAB C1=Cc2ccccc21 59284040 WHEATZOONURNGF-UHFFFAOYSA-N 102.136 2.170 0 40 AEAB Cc1c(NN)cccc1C(F)(F)F 90613199 CPRNWDNDAIZCGG-UHFFFAOYSA-N 190.168 2.299 0 40 AEAB Nc1nc2c(cc1Cl)CCCC2 225779238 HZWJGFYJCNAQMC-UHFFFAOYSA-N 182.654 2.196 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@@H]2O)cc1C 585298733 AUBUCXPCPBHVIF-NEPJUHHUSA-N 191.274 2.239 0 40 AEAB CSCNC(=O)Nc1ccccc1 1610803 MOPUMCQFFXACJD-UHFFFAOYSA-N 196.275 2.129 0 40 AEAB O=C(O)/C=C/c1ccc(Cl)s1 2504880 JAFVPRMULXJDEN-DUXPYHPUSA-N 188.635 2.499 0 40 AEAB in-vitro Cc1cccc(CC(C)(C)O)c1 19780385 GIZZSQMBNNDMAF-UHFFFAOYSA-N 164.248 2.308 0 40 AEAB in-vitro C[C@@H](N)c1nc(C(F)(F)F)cs1 20438847 DQIGJGIEPDJZDR-GSVOUGTGSA-N 196.197 2.182 0 40 AEAB in-vitro CC(C)Cn1cccc1 35120208 CDSYXCIQYSQOKF-UHFFFAOYSA-N 123.199 2.144 0 40 AEAB COCCSCc1cccc(N)c1 35321811 SHIHFYYEXDXVMN-UHFFFAOYSA-N 197.303 2.148 0 40 AEAB in-vitro CCC[C@H](N)c1ccc2c(c1)OCO2 36156843 DFTBFIMTDRVUQC-VIFPVBQESA-N 193.246 2.215 0 40 AEAB CCCCNc1cccc(F)n1 40711899 HGSYUZYLXOQXPC-UHFFFAOYSA-N 168.215 2.433 0 40 AEAB COc1cc(F)cc2sc(N)nc12 49569149 PMQKEBRMDRHQRX-UHFFFAOYSA-N 198.222 2.026 0 40 AEAB in-vitro CC(C)(N)CC1CCCC1 53758010 COVILCVAOXSLGY-UHFFFAOYSA-N 141.258 2.304 0 40 AEAB CNC[C@H]1C[C@H]1c1ccc(OC)cc1 54588753 NRJRHIFPCSORHT-PWSUYJOCSA-N 191.274 2.018 0 40 AEAB C1C[C@@H]2C[C@@H]3N=N[C@H]2C[C@H]13 101002903 HUJSXICBJBUABX-YWIQKCBGSA-N 136.198 2.009 0 40 AEAB Cc1cn(C)c2cc(O)ccc12 107119983 FHOBXKAHMQCDCC-UHFFFAOYSA-N 161.204 2.192 0 40 AEAB CCc1cc2ccccc2oc1=O 1570950 LKAXCASKXOSFIU-UHFFFAOYSA-N 174.199 2.355 0 40 AEAB CCN(CC)c1ccc(CO)cc1 1695452 XBWPETQKXGERGU-UHFFFAOYSA-N 179.263 2.025 0 40 AEAB COC(=O)c1cc2sc(C)cc2[nH]1 5135175 AGEYHRRXKZBQTG-UHFFFAOYSA-N 195.243 2.324 0 40 AEAB CC[C@H](N)CCc1ccccc1 12502755 NLSQENXHYZSNFE-NSHDSACASA-N 163.264 2.357 0 40 AEAB in-vitro CCc1ccncc1CC 13232938 APVBPNQCNREQQD-UHFFFAOYSA-N 135.210 2.206 0 40 AEAB CC(C)Oc1ccc(C(=O)O)cc1F 20080496 AFUBNDBLNISVBB-UHFFFAOYSA-N 198.193 2.311 0 40 AEAB in-vitro CC[C@@H](OC(N)=O)C1CCCCC1 33854788 IGISNRIWPJVXDB-SECBINFHSA-N 185.267 2.441 0 40 AEAB in-man C=CC(=O)NCc1ccc(Cl)cc1 36334269 CKOUPSDZRNVKLF-UHFFFAOYSA-N 195.649 2.142 0 40 AEAB CO[C@H](C)c1ccc(O)cc1 39629416 LJZOJVVMYQTORT-SSDOTTSWSA-N 152.193 2.100 0 40 AEAB COC(=O)c1cccc(SC)c1 41107662 BARUUYSVNQNBAI-UHFFFAOYSA-N 182.244 2.195 0 40 AEAB CCOC(=O)c1cc(C)cc(F)c1 43503578 KAUQFUWRTJWAJI-UHFFFAOYSA-N 182.194 2.311 0 40 AEAB CO[C@@H](C)c1ccc([C@H](C)O)cc1 72219885 SACYYDKYWMZXNH-IUCAKERBSA-N 180.247 2.447 0 40 AEAB CC1CCC(c2cc(N)[nH]n2)CC1 72226686 WKJZMHPSAUHBNP-UHFFFAOYSA-N 179.267 2.286 0 40 AEAB O=Cc1nc2cccc(F)c2s1 74302826 FROUTQVGDBLQRG-UHFFFAOYSA-N 181.191 2.248 0 40 AEAB Cc1cccc2nc(C(=O)O)sc12 91305410 DZYKJNDECGBYAA-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CC(=O)c1cncc(C(F)F)c1 95763674 FQUQIVOWDXUZDD-UHFFFAOYSA-N 171.146 2.222 0 40 AEAB CC(=O)c1ccnc(Cl)c1F 95763775 DGROSOJEGOSVBG-UHFFFAOYSA-N 173.574 2.077 0 40 AEAB in-vitro CC1=C[C@@H]2[C@@H](C[C@H]1CO)C2(C)C 100297566 LUYUYAZOPRAIRX-IVZWLZJFSA-N 166.264 2.217 0 40 AEAB biogenic CCCCN1C=CC(=C(N)N=O)C=C1 136255366 UHSIYPRQFIJDKG-UHFFFAOYSA-N 193.250 2.066 0 40 AEAB CN(C)c1cccc(C(=O)C2CC2)c1 136899432 PJMFJAIUBGYVHW-UHFFFAOYSA-N 189.258 2.345 0 40 AEAB COC(=O)[C@@H]1[C@@H]2CC[C@@]1(C)C2(C)C 218260246 SKDVBEBVCJVCLK-DKCNOQQISA-N 182.263 2.232 0 40 AEAB CCc1ccc(CO)n1C(C)C 226022229 JRXOLPLJGGMXFE-UHFFFAOYSA-N 167.252 2.124 0 40 AEAB Cc1cc(O)c(-c2ccco2)c(O)n1 575410771 GOXABIZFKUBZRS-UHFFFAOYSA-N 191.186 2.061 0 40 AEAB Cc1cccc(O[C@@H]2CCSC2)n1 585654789 LZYNEWWBEGBYFW-SECBINFHSA-N 195.287 2.274 0 40 AEAB CN(C)C(=S)Cc1ccccc1 1443841 WLOKDAWGDBJTFR-UHFFFAOYSA-N 179.288 2.118 0 40 AEAB in-vitro CC(C)(CCO)c1ccccc1 1656068 RGQOAXMSQIXWEV-UHFFFAOYSA-N 164.248 2.347 0 40 AEAB in-vitro CC(C)=C[C@H]1[C@@H](COC=O)C1(C)C 1664947 SJTAVRQTPWCUBG-VHSXEESVSA-N 182.263 2.398 0 40 AEAB CCC[C@H]1OCOC[C@@H]1CC 4802043 LDPAXRKRMWLREH-DTWKUNHWSA-N 158.241 2.186 0 40 AEAB ClC1=NSC(Cl)=NS1 4887163 UPWGGKDJWQDYSF-UHFFFAOYSA-N 187.076 2.486 0 40 AEAB CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]2C(=O)O 5031407 FYOAMBSBKRDLQN-FWWHASMVSA-N 168.236 2.143 0 40 AEAB C/C=C\C=C/COC(=O)C(C)C 17022368 CVYBRMSQMLJGOI-RZSVFLSASA-N 168.236 2.318 0 40 AEAB Nc1cccnc1NCc1ccccc1 20278624 SLCKILPMRGVCQV-UHFFFAOYSA-N 199.257 2.276 0 40 AEAB in-vitro CCCc1ccc([S@](=O)O)cc1 34099460 WRWVQWWFPLNSLS-UHFFFAOYSA-N 184.260 2.220 0 40 AEAB COC(=O)[C@@H]1CC[C@H](C)C1(C)C 34108033 VLHLJXQEGYPCDF-YUMQZZPRSA-N 170.252 2.232 0 40 AEAB CC(C)(C)C(=O)c1cccnc1 34588369 DSIWVPPBVHNWQM-UHFFFAOYSA-N 163.220 2.310 0 40 AEAB O=C(O)c1cc2ccc(Cl)nc2o1 39225139 QJJKWVUIBGURKL-UHFFFAOYSA-N 197.577 2.179 0 40 AEAB CC[C@@H](C)n1nc(C)cc1C 40931542 GVDOTJNYXQVSNI-MRVPVSSYSA-N 152.241 2.471 0 40 AEAB Cc1ccc2[nH]cc(C)c(=O)c2c1 71489941 VTRSSYGQTMPLMQ-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB CCC[C@]1(C(F)(F)F)CCCN1 78210780 RWIVKAOGZXMNOX-SSDOTTSWSA-N 181.201 2.471 0 40 AEAB in-vitro CC(=O)c1nccn1-c1ccccc1 82320254 TZNYEJYONULLPI-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB O[C@@H]1CCC[C@H]1OCC1CCCC1 85488974 FAXGLCGBCWMHAR-GHMZBOCLSA-N 184.279 2.107 0 40 AEAB CC(C)CO[C@@H]1CN[C@H](CC(C)C)C1 217858756 JWSYQIQKEURGHD-NEPJUHHUSA-N 199.338 2.436 0 40 AEAB OCC1CC(Cc2ccc(F)cc2)C1 252481578 COMAHFBAZVCOMK-UHFFFAOYSA-N 194.249 2.387 0 40 AEAB Cc1c(O)oc2ccccc12 259490659 NFVQZARWEPRICB-UHFFFAOYSA-N 148.161 2.447 0 40 AEAB FC(F)Oc1cc(Cl)ccn1 306629363 DJWXKLIIMVGMHA-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB O=C(O)CCCC1CC=CC1 692050704 FPWWLIXSQLFWBG-UHFFFAOYSA-N 154.209 2.208 0 40 AEAB C[C@H]1[C@@H](c2ccccc2)[N@]1C 1857897681 MKCZABZZOZOQTK-INTQDDNPSA-N 147.221 2.062 0 40 AEAB CC[C@H](C)[C@@H]1CCCO1 1104485 WQQZSOKQKGZWEV-YUMQZZPRSA-N 128.215 2.212 0 40 AEAB CCC[N+]1=C[C@H]2CCC[C@@H](C2)C1 1615092 FWZIFIMYAVNTPT-QWRGUYRKSA-N 166.288 2.300 0 40 AEAB CC(C)c1cccc(CCO)c1 5761666 ZNRBQJLZGSDXDM-UHFFFAOYSA-N 164.248 2.345 0 40 AEAB CCCOc1ccc(C(N)=S)cc1 5785298 LAZWLBJBNOPJQW-UHFFFAOYSA-N 195.287 2.110 0 40 AEAB in-vitro CC(=O)c1c(O)c2ccccc2n1C 6857172 SCANRIWJROTDDZ-UHFFFAOYSA-N 189.214 2.087 0 40 AEAB CC(C)CNC1(C(=O)O)CCCCC1 8698548 BNDSLRAUAXLWFK-UHFFFAOYSA-N 199.294 2.020 0 40 AEAB NCc1cccc(-c2nccs2)c1 11886338 UGCRMJJXRCJZHJ-UHFFFAOYSA-N 190.271 2.269 0 40 AEAB in-vitro Cc1ccc(C)c([C@H](C)C(=O)O)c1 19726358 JLEQBHGXOYROCB-VIFPVBQESA-N 178.231 2.492 0 40 AEAB CCOc1ccccc1NC 19737657 QZICUEWMURMNAS-UHFFFAOYSA-N 151.209 2.127 0 40 AEAB in-vitro c1cnc2ccc(CNC3CC3)cc2c1 20248019 DMWCRMBLQGFVBJ-UHFFFAOYSA-N 198.269 2.487 0 40 AEAB COc1ccc(-c2cccs2)nn1 34061177 JGQIPUGCIVTRDD-UHFFFAOYSA-N 192.243 2.214 0 40 AEAB C[C@H]1CNCC[C@@H]1c1ccccc1 34113768 HFEXFNQMPMZRKF-JQWIXIFHSA-N 175.275 2.400 0 40 AEAB Fc1ccc(F)c([C@H]2CCCNC2)c1 38539245 GUJLZNVKQIMECO-QMMMGPOBSA-N 197.228 2.432 0 40 AEAB in-vitro C[C@@]1(c2ccc(F)cc2)CCNC1 51955198 GNOLHIJVUVQXQV-LLVKDONJSA-N 179.238 2.077 0 40 AEAB Cc1cccc(OC[C@H]2CCOC2)c1 70234489 CIPWNXFLCZBHPK-NSHDSACASA-N 192.258 2.410 0 40 AEAB C[C@H]1Cc2cc(N)cc(Cl)c2O1 70453824 OPSZAPHVJVBHTK-YFKPBYRVSA-N 183.638 2.246 0 40 AEAB Cc1cccc(C2=NCCCC2)n1 72221385 KCRSRQLTUAREFR-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB Nc1nccc2cc(Cl)oc12 114332933 WSKBUDGIDZNKGB-UHFFFAOYSA-N 168.583 2.063 0 40 AEAB CC(C)c1cn(-c2ccccc2)nn1 142664409 DZONFFIURCDDRY-UHFFFAOYSA-N 187.246 2.391 0 40 AEAB C[C@H](NC1CSC1)C(C)(C)C 306378376 NGLMFJGJKVBMMN-ZETCQYMHSA-N 173.325 2.126 0 40 AEAB Cc1nnc2sc3ccccc3n12 160377 XMEQXRMNVMZFAB-UHFFFAOYSA-N 189.243 2.252 0 40 AEAB CCN(CC)CSC(C)C 1688765 MZUBSHOGWXUPDT-UHFFFAOYSA-N 161.314 2.427 0 40 AEAB CC(C)C1SCCS1 1733026 CMOLCULWXQDIMM-UHFFFAOYSA-N 148.296 2.449 0 40 AEAB COC(=O)[C@@H](C)Cc1ccc(C)cc1 3848648 JXVCUCUYPLYBJC-JTQLQIEISA-N 192.258 2.347 0 40 AEAB CN[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 5179818 QOMPVDMDFNUBOI-IQJOONFLSA-N 167.296 2.421 0 40 AEAB Cc1ccc2c(c1)NC(=O)CCS2 5747490 VXYANQYUGDLKPA-UHFFFAOYSA-N 193.271 2.429 0 40 AEAB Clc1ccc(C[C@@H]2CO2)cc1 6092937 ZPEVFFRSZBVWGB-SECBINFHSA-N 168.623 2.281 0 40 AEAB O=c1[nH]cccc1CCc1ccccc1 8649161 AGIAYOIJHFTOSV-UHFFFAOYSA-N 199.253 2.160 0 40 AEAB CCOC(=O)/C=C(/C)C(F)(F)F 16082610 OSZLARYVWBUKTG-PLNGDYQASA-N 182.141 2.058 0 40 AEAB COCCCN[C@@H](C)c1cccs1 20142366 ZEGGMKQRGHHDEF-VIFPVBQESA-N 199.319 2.435 0 40 AEAB NC(=S)C(F)(F)c1ccccc1 20578385 LAUFSGCBYZQRNG-UHFFFAOYSA-N 187.214 2.065 0 40 AEAB Cc1ccnc(-c2cc(C=O)ccn2)c1 38349975 SMPJZGCAUYUJJE-UHFFFAOYSA-N 198.225 2.265 0 40 AEAB in-vitro Cc1ccccc1CC(=O)NC(C)C 40161992 CTYHUYROCJHDID-UHFFFAOYSA-N 191.274 2.062 0 40 AEAB CC(C)(N)COCc1ccccc1F 70837880 NBABINUZGFDGSO-UHFFFAOYSA-N 197.253 2.080 0 40 AEAB CC[C@]1(C)CCCNCC1 72284477 QNGRDGNCWCJLJO-SECBINFHSA-N 141.258 2.176 0 40 AEAB in-vitro Cc1cc2[nH]ccc2cc1N 82408945 OWCHRMJTEKSAPD-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB C[C@H](N)C1CCCCCC1 82409846 HUDZCDVZYRHSNT-QMMMGPOBSA-N 141.258 2.304 0 40 AEAB in-vitro O=C(c1ccc(F)c(F)c1)C(F)F 95916685 CEMQTEDJSRGUPA-UHFFFAOYSA-N 192.111 2.413 0 40 AEAB Oc1cc(F)cc2cc(F)cnc12 228974263 ORXFFCQMRUTAGB-UHFFFAOYSA-N 181.141 2.219 0 40 AEAB CC(C)NCc1ccc(F)s1 256052948 PHUXGPCVFPWUPH-UHFFFAOYSA-N 173.256 2.385 0 40 AEAB Cc1ccc(NC(=O)N2N=N2)cc1 401683 QVEMJJYKDARWLO-UHFFFAOYSA-N 176.179 2.125 0 40 AEAB Cc1ccc2nccc(C=O)c2c1 1526851 SRMBOEMFHMXTOR-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB N[C@H](c1ccc(F)cc1F)C1CC1 3739479 UNSUUWJOOWONDC-JTQLQIEISA-N 183.201 2.375 0 40 AEAB in-vitro CCC(=O)[C@H](C)C[C@@H](C)[C@H](O)CC 5599369 YEKDTNYNLCQHPV-OPRDCNLKSA-N 186.295 2.399 0 40 AEAB in-vitro Clc1ccc(-c2cnon2)cc1 32191979 PFQKBMUSFZCBOO-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB O=c1[nH]c2cccc(Cl)c2s1 39427296 MLYFRFPTIGFBDU-UHFFFAOYSA-N 185.635 2.243 0 40 AEAB C[C@H](O)c1c(F)cc(F)cc1F 40247052 DMGIAUMXLVQIHA-BYPYZUCNSA-N 176.137 2.157 0 40 AEAB in-vitro COC[C@@H](C)Nc1cccc(F)c1 53172241 YODAVERZACRUGR-MRVPVSSYSA-N 183.226 2.273 0 40 AEAB CSc1nnc(C)c2ncccc12 72207339 LMGWTEQHOAUGIH-UHFFFAOYSA-N 191.259 2.055 0 40 AEAB CCCCn1ccc([C@H](C)N)c1 78405774 JXNBCMQTAXTUCB-VIFPVBQESA-N 166.268 2.308 0 40 AEAB Clc1cnc2c(c1)CCCN2 79188820 OXSXJXYJDFAFOK-UHFFFAOYSA-N 168.627 2.093 0 40 AEAB O=Cc1ccc2c(O)cccc2c1 79669065 OICKVYPSMSVPLA-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB C=Cc1ccc2c(c1)CCO2 82762060 WCWQHSAUMUIREZ-UHFFFAOYSA-N 146.189 2.265 0 40 AEAB in-vitro Cc1ccc(C(C)(C)O)s1 84006839 LMVDIDAHILQBRI-UHFFFAOYSA-N 156.250 2.284 0 40 AEAB c1ccc2c(c1)[nH]c1nccnc12 97442108 FZUITHUORYRUGW-UHFFFAOYSA-N 169.187 2.111 0 40 AEAB O=C(O)c1cc(O)c2sccc2c1 98095830 NEGUYZPTEJBCNN-UHFFFAOYSA-N 194.211 2.305 0 40 AEAB in-vitro C[C@@H]1C[C@@H](N[C@H](C)CO)CC(C)(C)C1 101592992 SSQNAQHRWHEJPL-GMTAPVOTSA-N 199.338 2.172 0 40 AEAB O=C(O)[C@]12CCC[C@H]1[C@H]1CC[C@H]2C1 102135507 BPPVMMLQNBPNBD-KBIXCLLPSA-N 180.247 2.287 0 40 AEAB in-vitro COCC(=O)c1cccc(C)c1Cl 229181545 DLQGZKSWGQSCLL-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB Cc1ccc(F)cc1N[C@H]1CC[C@H]1O 585298994 YLQRYPIQQOMWKF-GXSJLCMTSA-N 195.237 2.069 0 40 AEAB C[C@H]1CCCCN1C(=O)c1ccco1 1458154 FANPIOGJQDUPLC-VIFPVBQESA-N 193.246 2.294 0 40 AEAB O=C1CC[C@@H]2CCC[C@@H]1C2 1714623 JTYKTCBMGNIYBC-JGVFFNPUSA-N 138.210 2.156 0 40 AEAB CC[C@@H](C)C[C@@H](C)C(=O)O 2006400 GMWSHXONQKXRHS-RNFRBKRXSA-N 144.214 2.143 0 40 AEAB CC(C)C(=O)Nc1ccc(Cl)cn1 3095999 RHJONVLDRRCKEK-UHFFFAOYSA-N 198.653 2.330 0 40 AEAB CC(=O)[C@@H](C)Oc1cccc(C)c1 3134307 BQNUTTZYSFNIJM-SNVBAGLBSA-N 178.231 2.351 0 40 AEAB Clc1ccccc1COC[C@@H]1CO1 3389561 QIGRNFRVHVCFEF-SECBINFHSA-N 198.649 2.255 0 40 AEAB in-vitro CC(C)c1ccc(O)c(C(=O)O)c1 13642063 XAISONUNKQTASN-UHFFFAOYSA-N 180.203 2.214 0 40 AEAB in-vitro NCCn1ccc2ccc(Cl)cc21 32500119 UUGVQTXCDLSIOQ-UHFFFAOYSA-N 194.665 2.253 0 40 AEAB O=C(O)C1(c2c(F)cccc2F)CC1 34425086 QRGUMJCPHNBRHI-UHFFFAOYSA-N 198.168 2.081 0 40 AEAB COC(=O)c1cnc2ccsc2c1 35323042 LTGJQBKVEKQZAF-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB O=Cc1cc2ccc(F)cc2[nH]1 35569668 PZFGWBJNOHHZDK-UHFFFAOYSA-N 163.151 2.120 0 40 AEAB in-vitro C[C@H]1C[C@H]1c1ccc(C(=O)O)o1 36893276 PZVUYARJEJLOEQ-NTSWFWBYSA-N 166.176 2.101 0 40 AEAB in-vitro COc1cc2sc(N)nc2cc1C 59692241 LVCDPPSDHDLHRT-UHFFFAOYSA-N 194.259 2.196 0 40 AEAB CC(C)N1CCC(=O)c2ccccc21 70601215 UCLBPFLSFFVPSD-UHFFFAOYSA-N 189.258 2.488 0 40 AEAB COc1cccc(C2CC(=O)C2)c1 72266318 IPWMCQQBNNYEBE-UHFFFAOYSA-N 176.215 2.142 0 40 AEAB CCc1cccc(C(C)(C)O)c1 93097638 SVFNWUJDADJYPF-UHFFFAOYSA-N 164.248 2.476 0 40 AEAB Clc1ccc2c(c1)[C@H]1O[C@@H]1C2 100113247 FXFBGEDPBBRUFN-RKDXNWHRSA-N 166.607 2.336 0 40 AEAB in-vitro C[C@H]1[C@@H]2C[C@@H](C[C@H]1C(=O)O)C2(C)C 100813960 YCJJWXPLEWSYFQ-BGZDPUMWSA-N 182.263 2.389 0 40 AEAB O=C(CCl)[C@@H]1C[C@H]2CC[C@H]1C2 102179557 UIDZIMRNPFTDKL-BIIVOSGPSA-N 172.655 2.231 0 40 AEAB in-vitro C[C@@](F)(C(=O)O)c1ccc(F)cc1 108298690 WWTSAXSDTSVENQ-VIFPVBQESA-N 186.157 2.095 0 40 AEAB COc1cccc([C@@H]2C[C@H]2[C@H](C)O)c1 108350596 HENGGWOFOKVLCL-UWJYBYFXSA-N 192.258 2.180 0 40 AEAB Oc1cc(-c2ccc(Cl)cc2)[nH]n1 35154 XZMSVZSBWKIRSP-UHFFFAOYSA-N 194.621 2.436 0 40 AEAB CCCCNCCCNCCCC 1562397 GMTISLOMZKMDTF-UHFFFAOYSA-N 186.343 2.156 0 40 AEAB O=C(Nc1ccc(Cl)cc1)N1CC1 1708100 SITOMVXCTAPIHJ-UHFFFAOYSA-N 196.637 2.188 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O 2038603 NOOLISFMXDJSKH-GUBZILKMSA-N 156.269 2.440 0 40 AEAB endogenous,in-man Cc1cccc(C)c1[C@@H](C)O 2566073 BFLGMBBJIHKTAY-SECBINFHSA-N 150.221 2.357 0 40 AEAB in-vitro C[C@@H]1C[C@H]1c1ccc(CCC(=O)O)o1 4219160 UGXZHPJNQVWWGB-VXNVDRBHSA-N 194.230 2.420 0 40 AEAB in-vitro CC1=N/C(=C\c2ccsc2)C(=O)O1 4631849 AKRFVTFRRIGKNO-YWEYNIOJSA-N 193.227 2.064 0 40 AEAB CNC(=O)N(C)c1ccc(Cl)cc1 5700353 XZTUYISAOWDOSC-UHFFFAOYSA-N 198.653 2.116 0 40 AEAB Clc1cccc2cncnc12 15767311 KOAOERVORSOTKI-UHFFFAOYSA-N 164.595 2.283 0 40 AEAB Cc1cccc([C@@H]2CCNC2)c1 19785199 HKCRRUSIWHNQMP-LLVKDONJSA-N 161.248 2.072 0 40 AEAB in-vitro CC(C)(C)n1c(N)nc2ccccc21 20586128 HDEFXNYIQDDCSW-UHFFFAOYSA-N 189.262 2.374 0 40 AEAB in-vitro CN1CCC(=O)C[C@@H]1c1ccccc1 22004210 FPQMUDFTSPDPCD-GFCCVEGCSA-N 189.258 2.022 0 40 AEAB Cc1nc(Cl)c2ncsc2n1 32190661 YRFFHMTVGVHVMB-UHFFFAOYSA-N 185.639 2.048 0 40 AEAB CC[C@H](C)NC(=O)[C@@H]1CC=CCC1 32873703 OWSASHNLPPVCHT-VHSXEESVSA-N 181.279 2.257 0 40 AEAB CCOc1ccc([C@@H](C)N)cc1C 34596031 HFCVAYXRVVDPJX-SECBINFHSA-N 179.263 2.413 0 40 AEAB COc1ccc2nc(Cl)oc2c1 39168640 SCMOOWBWHIIZBM-UHFFFAOYSA-N 183.594 2.490 0 40 AEAB CCOc1ccc(-c2ccn[nH]2)cc1 42415018 KHUBBHSLONUNJG-UHFFFAOYSA-N 188.230 2.475 0 40 AEAB COc1ccc(CC(C)(C)CN)cc1 49804199 TZAQXPDAQGCYIR-UHFFFAOYSA-N 193.290 2.223 0 40 AEAB Cc1ccc(Cn2ccccc2=O)cc1 69383950 HILNDYIXLVANLC-UHFFFAOYSA-N 199.253 2.205 0 40 AEAB CC1(C)Cc2ncccc2[C@H](N)C1 72207409 YZWAQGJPTHONKG-SECBINFHSA-N 176.263 2.054 0 40 AEAB CC(C)c1c(Cl)cnn1C 75839240 VTJULDXJILUOGU-UHFFFAOYSA-N 158.632 2.197 0 40 AEAB O=C(O)/C=C/c1cnc(C2CC2)s1 82416715 DNMMTYPUULAVJB-ONEGZZNKSA-N 195.243 2.118 0 40 AEAB CCN[C@H](C)CSC(F)(F)F 95918298 VMJKFJWULVDDTQ-RXMQYKEDSA-N 187.230 2.237 0 40 AEAB CC(C)(C)c1c(N)cccc1N 96316036 KWTZFUAWBOIKBN-UHFFFAOYSA-N 164.252 2.149 0 40 AEAB CC(C)[C@@]12CC(=O)[C@@H](C)[C@H]1C2 100079248 USMNOWBWPHYOEA-QXFUBDJGSA-N 152.237 2.258 0 40 AEAB endogenous,in-man Cc1ccc2c(CO)cc(C)nc2c1 144500024 VJANIUKCZJMSSY-UHFFFAOYSA-N 187.242 2.344 0 40 AEAB COC(=O)c1ccoc1C(F)F 225737083 NWFYZMBIFLLVEB-UHFFFAOYSA-N 176.118 2.004 0 40 AEAB CCOC(=O)/C=C(\C)C(C)C 1721064 UQNNNILWTLCUDU-SOFGYWHQSA-N 156.225 2.152 0 40 AEAB O=C(NC1CC1)c1ccccc1Cl 5679000 VMRXNYYUXQFGFK-UHFFFAOYSA-N 195.649 2.232 0 40 AEAB Cc1[nH]c2cccc(C)c2c1CCN 5756095 HWWSPYLLICKTIG-UHFFFAOYSA-N 188.274 2.286 0 40 AEAB CC[C@@H](C)C[C@@H](C)NC 5922212 FEDBJCMDAJPNJY-HTQZYQBOSA-N 129.247 2.031 0 40 AEAB Cc1cc(CCO)ccc1Cl 15441159 HLXBTHBJWJHJMK-UHFFFAOYSA-N 170.639 2.183 0 40 AEAB C[C@@H](CC(=O)O)c1cccc(F)c1 20259936 CVFYWUHOFYTCNJ-ZETCQYMHSA-N 182.194 2.404 0 40 AEAB in-vitro CC(C)C(=O)c1cccc(N)c1 32006175 IBEDIGCCWXTGEH-UHFFFAOYSA-N 163.220 2.108 0 40 AEAB c1ccc(CCc2cnccn2)cc1 32156583 LQWPAMNCTNMMDB-UHFFFAOYSA-N 184.242 2.262 0 40 AEAB CN1CCC(c2cccc(O)c2)CC1 33645874 XFWOEVLEDXAIDT-UHFFFAOYSA-N 191.274 2.201 0 40 AEAB N[C@@H](CC1CC1)c1ccccc1 49729218 CZNFPPQWCGEPGX-NSHDSACASA-N 161.248 2.487 0 40 AEAB COC1(OC)C2CC3CC(C2)CC1C3 66352042 KBYRBNQCLOUQTN-UHFFFAOYSA-N 196.290 2.432 0 40 AEAB C[C@@H](c1ccccc1)n1cc(N)cn1 67799636 JFGCAKGDLZOKNA-VIFPVBQESA-N 187.246 2.075 0 40 AEAB in-vitro CCCCN[C@H](C)c1ccn(C)c1 78406041 QNQRRMVXNRNCCC-SNVBAGLBSA-N 180.295 2.476 0 40 AEAB FCc1cc(F)cc(F)c1 95922764 WRYYJVCGOUUTOA-UHFFFAOYSA-N 146.111 2.434 0 40 AEAB C[C@H](N)[C@@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 101191451 CRBXGHPKJQFTOK-UQPICLANSA-N 179.307 2.406 0 40 AEAB CC(C)[C@@H](F)[C@H]1CCCCN1 107273036 IHJCSGGPIRLABR-RKDXNWHRSA-N 159.248 2.123 0 40 AEAB CCC[C@H](C(=O)O)C1CCC1 161200449 RBWVSRVOMBDCEK-QMMMGPOBSA-N 156.225 2.287 0 40 AEAB CC1(C)NN=C(c2ccccc2)S1 348847 XEHACDOPECPCOK-UHFFFAOYSA-N 192.287 2.421 0 40 AEAB Cc1ccncc1[C@@H]1CCCN1C 1765933 COIKDFOCBSAINO-NSHDSACASA-N 176.263 2.157 0 40 AEAB COC(=O)/C=C(/C)Nc1ccccc1 3846673 LAPKGJRJPQKJKI-HJWRWDBZSA-N 191.230 2.175 0 40 AEAB C[C@@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C 5540091 QKGNSWNKNMFYRE-GJMOJQLCSA-N 152.237 2.258 0 40 AEAB CC[C@H](C)C(=O)Nc1cccc(N)c1 8703406 RZFQFLSLDPAKQS-QMMMGPOBSA-N 192.262 2.253 0 40 AEAB CN[C@H](C)CCc1ccc(F)cc1 11631382 ASDULZHHTPAZHV-SECBINFHSA-N 181.254 2.366 0 40 AEAB CCCOc1ccccc1C(N)=S 19427838 DITYOJCXEQCHAF-UHFFFAOYSA-N 195.287 2.110 0 40 AEAB in-vitro Cc1ccc(C)c([C@@H](C)C(=O)O)c1 19726357 JLEQBHGXOYROCB-SECBINFHSA-N 178.231 2.492 0 40 AEAB Cc1c[nH]c2c1CCCC2 26058951 KWKQZBFWQRZNEE-UHFFFAOYSA-N 135.210 2.202 0 40 AEAB CC[C@@H](C)NCC1(O)CCCCC1 37873084 YDKXCXZSODWTLD-SNVBAGLBSA-N 185.311 2.070 0 40 AEAB Clc1cccc(C[C@H]2CO2)c1 39222398 BGNAIHASVGIGDQ-VIFPVBQESA-N 168.623 2.281 0 40 AEAB in-vitro c1cc2c3c(n[nH]c3c1)CCC2 45821455 GQPCCSVOPLEZFT-UHFFFAOYSA-N 158.204 2.052 0 40 AEAB in-vitro O=C(O)[C@@H]1CCCc2sccc21 61327280 XGGAZRNXSISDNN-SSDOTTSWSA-N 182.244 2.253 0 40 AEAB CCc1ccc([C@@H](C)NC(C)=O)cc1 70218390 ABHVCRXGSLSEFV-SECBINFHSA-N 191.274 2.446 0 40 AEAB COc1ccc(C(C)C)c(N)c1 75838891 WTIAXJRUKTYPOX-UHFFFAOYSA-N 165.236 2.401 0 40 AEAB Nc1ccncc1SC(F)(F)F 91252762 FOGBOIFGNMNEBK-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB OCC1C[C@H]2CCC[C@H](C1)C2 103707591 JGMPJOCAJLWFIS-IUCAKERBSA-N 154.253 2.195 0 40 AEAB CC[C@@H](CO)CC(C)C 2041113 QCHSJPKDWOFACC-MRVPVSSYSA-N 130.231 2.051 0 40 AEAB endogenous,in-man CC1CCN(CCCCCCN)CC1 4226798 DWUHFTUIFJPFBS-UHFFFAOYSA-N 198.354 2.237 0 40 AEAB O=C1[C@H]2CCC[C@H]2[C@H]2CCC[C@@H]12 5189739 VQZFBLSCFTYXLF-YNFQOJQRSA-N 164.248 2.402 0 40 AEAB CC(=O)O[C@@H]1CCC[C@@H]2CC[C@@H]21 5409747 TYYHLWAJCCMWCH-KXUCPTDWSA-N 168.236 2.128 0 40 AEAB CC[C@H]1Cc2ccccc2OC1=O 5599406 ZYRMAKJKMHWGCK-QMMMGPOBSA-N 176.215 2.174 0 40 AEAB Oc1cc(F)c2c(Cl)n[nH]c2c1 14984147 FYICXFYUYHDQQL-UHFFFAOYSA-N 186.573 2.061 0 40 AEAB CC[C@H]1CCCC[C@@H]1OCC(=O)O 19519508 FHYDVIGWMAEWKW-IUCAKERBSA-N 186.251 2.056 0 40 AEAB in-vitro CCN(CC)Cc1ccco1 22113249 IEMQAAIDXDSKDP-UHFFFAOYSA-N 153.225 2.121 0 40 AEAB c1ccc([C@@H]2CCOC2)cc1 32137524 CQGVPYYFEIFRKZ-SNVBAGLBSA-N 148.205 2.191 0 40 AEAB CC1(C)[C@H](O)[C@H]2CC[C@]1(C)C2 34345902 FWLIIRMKQDLQIM-QXFUBDJGSA-N 154.253 2.194 0 40 AEAB Oc1cc(F)c2ncccc2c1 39089018 ATQMMXTUQMSGLY-UHFFFAOYSA-N 163.151 2.080 0 40 AEAB Cc1nc(CC(C)C)c(C(=O)O)s1 41209895 YJVWKKKUICAWBF-UHFFFAOYSA-N 199.275 2.348 0 40 AEAB Fc1cccnc1NCC1CCC1 54700559 OXLIJRMJQFQWKS-UHFFFAOYSA-N 180.226 2.433 0 40 AEAB C[C@H](N)c1ncc(Cl)cc1Cl 78676190 IEIMANXIFJWWFP-BYPYZUCNSA-N 191.061 2.408 0 40 AEAB CC(C)[C@@H]1NCCc2cc(O)ccc21 83593971 LUTQVBJMBDCNNQ-LBPRGKRZSA-N 191.274 2.235 0 40 AEAB NC[C@H]1CC[C@H]1c1ccccc1 84252046 JTSHFZDOMOCTGE-MNOVXSKESA-N 161.248 2.139 0 40 AEAB Cc1ccc(C=O)c(NC(C)C)n1 217732942 TUYFQCMLZKRPFB-UHFFFAOYSA-N 178.235 2.023 0 40 AEAB O=C(O)C1C[C@H]2CC[C@H](C1)C2(F)F 222974957 LIPBXIBHSQTLEK-RNFRBKRXSA-N 190.189 2.143 0 40 AEAB C=C=CS(=O)(=O)c1ccc(C)cc1 478241 XKGAKLCWOYKBBO-UHFFFAOYSA-N 194.255 2.067 0 40 AEAB C=C(OC(C)=O)c1ccccc1 1562433 HWCUCNKPBMGSSC-UHFFFAOYSA-N 162.188 2.220 0 40 AEAB O[C@@H]1CCC[C@H]2CCCC[C@H]12 2145539 NDZOISQLWLWLEW-KXUCPTDWSA-N 154.253 2.338 0 40 AEAB in-vitro CC[C@@H](C)[C@H](C)[C@@H](C)O 2571347 LBJWJHMCZHKLQU-GJMOJQLCSA-N 130.231 2.049 0 40 AEAB CCCc1nnc(SCC)n1CC 7605427 OPSNOPMBTYTBGL-UHFFFAOYSA-N 199.323 2.363 0 40 AEAB CCNCCCN(C)C1CCCCC1 19736983 RUTCQQXZNLCDRZ-UHFFFAOYSA-N 198.354 2.251 0 40 AEAB Cc1nc(CNCC(C)C)cs1 20252811 ONLWKDHLTCLFNW-UHFFFAOYSA-N 184.308 2.197 0 40 AEAB Cc1ccc([C@H]2NCCS2)s1 35504628 WDAVZGAZAQLSBN-QMMMGPOBSA-N 185.317 2.392 0 40 AEAB CCCC1CCC(N[C@H](C)CO)CC1 35602358 UCYUSUYWAGYHIP-VOMCLLRMSA-N 199.338 2.316 0 40 AEAB CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C 38140873 IMYZQPCYWPFTAG-IQJOONFLSA-N 167.296 2.421 0 40 AEAB fda C[C@H](/C=C/c1ccccc1)C(=O)O 39116615 WMNSNYYTGUANTL-FCZSHJHJSA-N 176.215 2.421 0 40 AEAB C[C@@]1(c2cccs2)C[C@H]1C(=O)O 49805769 QTSKEHPHNRHLLL-IMTBSYHQSA-N 182.244 2.110 0 40 AEAB c1ccc2c(c1)CC([C@@H]1CCNC1)C2 70627742 MLGFWDSKPJRVAW-GFCCVEGCSA-N 187.286 2.011 0 40 AEAB CC[C@H](O)c1ccc(OCCF)cc1 72226511 TYQQJJCSCPVDDK-NSHDSACASA-N 198.237 2.478 0 40 AEAB CCCN(C)CC1CCC(CN)CC1 86478712 CNHHNZCWAVGWQI-UHFFFAOYSA-N 198.354 2.093 0 40 AEAB C[C@H](N)c1c(Cl)cncc1Cl 88189383 HWIGECABZBEBOC-BYPYZUCNSA-N 191.061 2.408 0 40 AEAB CCOc1cc(C(C)=O)ccc1F 95731853 HIFWTXUOIHNESR-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB C[C@H]1c2ccccc2CC[C@H]1N 141313415 SQBPDFBRNAMLBA-GZMMTYOYSA-N 161.248 2.064 0 40 AEAB CCCCc1ccc(C(=O)O)[nH]1 200168222 DHNJBONZZQGORF-UHFFFAOYSA-N 167.208 2.056 0 40 AEAB CC(C)OC(=O)/C=C/C(F)(F)F 201399651 NTWJVNKDXHOWCI-ONEGZZNKSA-N 182.141 2.057 0 40 AEAB OCc1ccc(Cc2ccccc2)[nH]1 226028102 JDJSFIIVBPQILG-UHFFFAOYSA-N 187.242 2.098 0 40 AEAB Fc1ccc(Oc2cccnc2)nc1 1888869984 FVFCINJSYBIVBE-UHFFFAOYSA-N 190.177 2.408 0 40 AEAB OCCC1CCCCCC1 4691785 WLPDUJITFJCPFH-UHFFFAOYSA-N 142.242 2.339 0 40 AEAB in-vitro C=Cc1ccc(OC)c(O)c1 14829542 FXEIWOUGVRUQNK-UHFFFAOYSA-N 150.177 2.044 0 40 AEAB Nc1c(Cl)cncc1C(F)(F)F 16158616 FCMJQWVQHWFASA-UHFFFAOYSA-N 196.559 2.336 0 40 AEAB O=C(O)[C@H](c1ccc(F)cc1)C1CC1 19726471 QTCCKBVMVULFQI-JTQLQIEISA-N 194.205 2.404 0 40 AEAB Cc1ccc(-n2cccc2CN)cc1 23993743 OGFKXIVRDSMHHV-UHFFFAOYSA-N 186.258 2.244 0 40 AEAB Cc1ccc(C(=O)O)c2c1NCCC2 34195632 NRHUTOXLIVSHQM-UHFFFAOYSA-N 191.230 2.051 0 40 AEAB CC1(C)CC(=O)c2cc(N)sc2C1 35655370 VIYXHPAMNOOLPP-UHFFFAOYSA-N 195.287 2.485 0 40 AEAB Cc1cc(C(=O)O)ccc1OC(C)C 36194246 LPXNGYUJZLWMPO-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB in-vitro CN(C)Cc1cccc2cnccc12 72206977 PZOAHBWHTWNFLQ-UHFFFAOYSA-N 186.258 2.296 0 40 AEAB C1=C[C@H]2C=C[C@H](C=C1)C2 100991001 IHYGTTYKWKUIBR-IUCAKERBSA-N 118.179 2.305 0 40 AEAB N[C@@H]1CCCC12CCCCC2 107398714 NKBQOEBTDKIYHY-SECBINFHSA-N 153.269 2.448 0 40 AEAB CC(C)CC(=S)NC(C)C 143510598 ADYOOLVGFOIJMX-UHFFFAOYSA-N 159.298 2.358 0 40 AEAB Fc1cccnc1OCC1CC1 585654185 DYEJOYCBZKGPKS-UHFFFAOYSA-N 167.183 2.010 0 40 AEAB CC(=O)Nc1cccc(C)c1C 163982 SRSHEJADOPNDDF-UHFFFAOYSA-N 163.220 2.262 0 40 AEAB in-vitro CCC[C@H]1CCCC1=O 2532868 PFUCFFRQJFQQHE-ZETCQYMHSA-N 126.199 2.156 0 40 AEAB in-vitro CCC(CC)C1CCNCC1 5964845 JXKWWRSXIDJLPY-UHFFFAOYSA-N 155.285 2.422 0 40 AEAB Cc1cccc(C[C@@H](C)CN)c1 11974925 QDYRZRSOIXMBOD-SNVBAGLBSA-N 163.264 2.132 0 40 AEAB NCCCSCc1ccccc1 19473369 BPPMAWGRHJLFQK-UHFFFAOYSA-N 181.304 2.269 0 40 AEAB in-vitro Cc1ccc(C)c2c(NN)ccnc12 19721938 RGAKDVLICYWLAD-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB COCCN[C@@H](C)C1CCCCC1 37186361 FKLMHNUOFFNTRG-JTQLQIEISA-N 185.311 2.191 0 40 AEAB FC(F)CNCc1ccccc1 37895148 OUSJSLQIBWQADW-UHFFFAOYSA-N 171.190 2.041 0 40 AEAB in-vitro COc1cccc2nc(Cl)cnc12 39268602 JRHWLTKUSQJBHH-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB Cc1cc(Cl)nc(NC(C)C)n1 72194600 QUEOPLZPFJUQNV-UHFFFAOYSA-N 185.658 2.259 0 40 AEAB CC[C@@H](O)c1ccc(SC)nc1 72225086 NIDNPMMEJFEYIE-MRVPVSSYSA-N 183.276 2.247 0 40 AEAB CSc1cccc(C=O)c1F 75914817 ACCYVSRVHIJUHF-UHFFFAOYSA-N 170.208 2.360 0 40 AEAB O=Cc1sccc1C1CC1 82407567 SWHPWJOBKRZAGE-UHFFFAOYSA-N 152.218 2.438 0 40 AEAB Cc1cccc(CNc2cncnc2)c1 83343216 RNCNJWSVZRJRCZ-UHFFFAOYSA-N 199.257 2.397 0 40 AEAB CCOc1c(C)cc(CCO)cc1C 95731686 IXWXOPPGAWRGEO-UHFFFAOYSA-N 194.274 2.237 0 40 AEAB Nc1cccc(Cl)c1OC1CC1 95737284 KGTYHRVYFMEYIX-UHFFFAOYSA-N 183.638 2.463 0 40 AEAB CCCCOc1cc(F)ccc1CO 95739747 AJUGUARHLLIDHY-UHFFFAOYSA-N 198.237 2.497 0 40 AEAB Fc1cncc(F)c1Cl 14982370 JAPLMZGRFXTEJB-UHFFFAOYSA-N 149.527 2.013 0 40 AEAB CCC(C)(C)C1CCC(NN)CC1 19273828 WXMWDVWQHLJOGT-UHFFFAOYSA-N 184.327 2.445 0 40 AEAB Cc1nn(C(C)C)c(C)c1[C@@H](C)N 26545970 DYMFBDYKVZFBJH-SSDOTTSWSA-N 181.283 2.101 0 40 AEAB Cc1ccc([C@H](C)NC(=O)C2CC2)o1 32721748 FKULUYRASDFZSO-QMMMGPOBSA-N 193.246 2.175 0 40 AEAB O=C(NC1CCCCC1)c1ccoc1 32841418 YUCDAHUBFQNSKD-UHFFFAOYSA-N 193.246 2.342 0 40 AEAB N=C(N)Sc1ccc(Cl)cc1 34133169 VGEPJOGUSMXIOZ-UHFFFAOYSA-N 186.667 2.326 0 40 AEAB Cc1nc(C2CC2)cs1 34476585 UOCFNLNJEUFKLO-UHFFFAOYSA-N 139.223 2.329 0 40 AEAB O=C1CCCCC[C@H]1Cn1ccnc1 34927161 WYLQXPPYMXYHKB-JTQLQIEISA-N 192.262 2.033 0 40 AEAB in-vitro Cc1nc(C(C)(C)C)sc1CO 44830669 HJESPMQKUUFUGH-UHFFFAOYSA-N 185.292 2.241 0 40 AEAB Cc1ccc2c(c1)N[C@H](C)CO2 62498514 SEFPQGGFTLHJHO-MRVPVSSYSA-N 163.220 2.188 0 40 AEAB Oc1cc(-c2ccc(F)cc2)no1 71976536 DYIKIVUTHJWNJM-UHFFFAOYSA-N 179.150 2.186 0 40 AEAB CSc1ccc(F)cc1C(=O)O 82516714 ZDWAFTGNUNRGEH-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB in-vitro C/C(=C/c1ccc(C)o1)C(=O)O 96320116 LMUZCJUYLIFWFB-WAYWQWQTSA-N 166.176 2.076 0 40 AEAB COCOc1cc(F)c(F)cc1F 98175157 AQTLMUZHTHHWSO-UHFFFAOYSA-N 192.136 2.087 0 40 AEAB C[C@@H](N)[C@@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 101191455 CRBXGHPKJQFTOK-QUHKTUSISA-N 179.307 2.406 0 40 AEAB Nc1cc(C[C@H]2C[C@H]3CC[C@H]2C3)no1 101271044 GGEVROHSGUCPLG-XHNCKOQMSA-N 192.262 2.236 0 40 AEAB in-vitro COc1cnc2c(Cl)nccc2c1 217075411 XZYMYAWZLXRXCR-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB Cc1cc([C@@H](C)N)c(Cl)nc1C 225779379 JWGZOMQQGVDXHO-ZCFIWIBFSA-N 184.670 2.372 0 40 AEAB Cc1cn(C)nc1NCCC(C)C 256052675 OGRNNFNFBUFMLX-UHFFFAOYSA-N 181.283 2.187 0 40 AEAB C[C@@H]1CC(C)(C)Cc2c1cnn2C 575425829 XRQCXRDRXOZCGF-MRVPVSSYSA-N 178.279 2.496 0 40 AEAB O=C(O)CCC(=O)CC1CCCCC1 1718647 PWVBPNGWEWCGDG-UHFFFAOYSA-N 198.262 2.391 0 40 AEAB Cc1nnc(N(C)C)c2ccccc12 3163374 NLLILGCIGKVWKR-UHFFFAOYSA-N 187.246 2.004 0 40 AEAB O[C@@]12CCC[C@@H]1c1ccccc12 3847732 BKQSPUYYVDBZEF-GHMZBOCLSA-N 160.216 2.155 0 40 AEAB C[C@@H](OCCCN)c1ccccc1 4218274 FTIIDZXBKULXCC-SNVBAGLBSA-N 179.263 2.113 0 40 AEAB in-vitro Cc1occc1C(=O)N1CCCCC1 5532942 HRZQLMWWRZEELA-UHFFFAOYSA-N 193.246 2.214 0 40 AEAB CCCCCNCc1cccnc1 6859311 JDYJVPJCOPOSAP-UHFFFAOYSA-N 178.279 2.361 0 40 AEAB Cc1ccc2nc(NC#N)sc2c1 13638837 TXWAFQDIPWCYOK-UHFFFAOYSA-N 189.243 2.498 0 40 AEAB CC[C@H](NN)c1cccc(Cl)c1 19266806 JCROPCLFINEKQL-VIFPVBQESA-N 184.670 2.254 0 40 AEAB CC(C)N[C@H](C)c1ccccn1 19880553 DGWRPERORGRFLG-SECBINFHSA-N 164.252 2.141 0 40 AEAB O=C(Nc1c(F)cccc1F)C1CC1 19935121 LAMBUENIAZDJBZ-UHFFFAOYSA-N 197.184 2.313 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1ccc(F)cc1F 20594527 PYWFRYSSAZWFMH-JMOVZRAMSA-N 197.228 2.416 0 40 AEAB CNCc1cccn1-c1ccccc1 45205865 QNMZVNMHTVTSNV-UHFFFAOYSA-N 186.258 2.197 0 40 AEAB Cc1ccc(OC(C)C)c(CO)c1 70955897 UYWQUWGCIWYNGT-UHFFFAOYSA-N 180.247 2.275 0 40 AEAB CN(C)c1ccc2[nH]c(C=O)cc2c1 82391366 PEMLJOCBIZQKNB-UHFFFAOYSA-N 188.230 2.046 0 40 AEAB Fc1ncc(Cl)c(F)c1F 98044415 JSFBYKBWRWVALS-UHFFFAOYSA-N 167.517 2.152 0 40 AEAB CCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1CC2 100012942 INGCFUDUPJPKMI-LPEHRKFASA-N 180.247 2.152 0 40 AEAB C[C@@H](NN)c1cc(F)ccc1Cl 104558877 XIGMXABFLQQJLH-RXMQYKEDSA-N 188.633 2.003 0 40 AEAB Cc1cccc([C@@H]2C[C@H]2[C@H](C)O)c1 242687528 ULKRSZQLEFDKMZ-DLOVCJGASA-N 176.259 2.479 0 40 AEAB COc1c(F)cccc1C(=O)C1CC1 307254760 YKMIRUXQJTURBL-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB CC(C)ONC(=O)Nc1ccccc1 40159 YZSSNQLXRDWIPF-UHFFFAOYSA-N 194.234 2.148 0 40 AEAB Cc1c[n+](Cc2ccccc2)cc(C)n1 1715705 LYTLOHDWGXZHEE-UHFFFAOYSA-N 199.277 2.034 0 40 AEAB CCC(=O)CC(=O)Cc1ccccc1 4876899 COAYEGAVKIAWFL-UHFFFAOYSA-N 190.242 2.167 0 40 AEAB CCNC(=S)Cc1ccccc1 5423841 ZJHJOVJUUIVJMU-UHFFFAOYSA-N 179.288 2.166 0 40 AEAB CC1(C)CCC(C)(C)NC(S)=N1 5734477 HGSHGHDPVBEKCH-UHFFFAOYSA-N 186.324 2.213 0 40 AEAB C1CC[C@@H](CC[C@@H]2CCCCN2)NC1 5842132 KAFHPDAVGQAJJI-RYUDHWBXSA-N 196.338 2.051 0 40 AEAB Cc1nc(C2CCNCC2)sc1C 11632067 IZGFVUPBFHMCIE-UHFFFAOYSA-N 196.319 2.227 0 40 AEAB CC(C)c1nccc(Cl)n1 36882185 PULLJCZLRYHWLC-UHFFFAOYSA-N 156.616 2.253 0 40 AEAB in-vitro Cc1ccc2c(c1)c(=O)cc(C)n2C 40164073 SGLPSQPRAFVKIK-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB COc1cccc2[nH]c(Cl)nc12 43160245 LGIACANWMZXUKU-UHFFFAOYSA-N 182.610 2.225 0 40 AEAB CCCC[C@H](CC)CON 45328486 YESCRCMTIFYLAW-QMMMGPOBSA-N 145.246 2.093 0 40 AEAB N[C@@H](c1cccs1)C1CCOCC1 61671359 UNMKFSQBECPYNJ-SNVBAGLBSA-N 197.303 2.175 0 40 AEAB CC(C)O[C@H]1CCCCCC[C@@H]1N 62711982 YKXNQIMFVMXFHC-QWRGUYRKSA-N 185.311 2.462 0 40 AEAB CC(C)n1cnc2ccc(CN)cc21 76208766 WJJVWWGHKIEYLP-UHFFFAOYSA-N 189.262 2.076 0 40 AEAB CCCCn1c(C)ccc1CCN 78405691 QEBJPUMOHGDSHG-UHFFFAOYSA-N 180.295 2.098 0 40 AEAB CC(C)n1cnc2ccc(N)cc21 95921976 CUXOKROZOCDTOB-UHFFFAOYSA-N 175.235 2.199 0 40 AEAB CC/C=C/N1CCCC1 100060298 GQCQSPFOXSSUEG-ZZXKWVIFSA-N 125.215 2.006 0 40 AEAB C[C@@]12CC(=O)O[C@@]1(C)[C@@H]1CC[C@@H]2C1 100489630 ZVZZMBPWOUJSTD-HZQMYPQZSA-N 180.247 2.128 0 40 AEAB CC(=O)N1CCc2cccc(Cl)c21 196913288 BHXYYYUKZXBDMJ-UHFFFAOYSA-N 195.649 2.249 0 40 AEAB CCC[C@H]1N[C@H](C)Cc2[nH]ccc21 223709084 CQTIAZSJZGLNHF-PSASIEDQSA-N 178.279 2.390 0 40 AEAB CCC12C[C@@H]3C[C@H](C1)CC(NN)(C3)C2 2134791440 JSPSNKQROGQTQM-ZYANWLCNSA-N 194.322 2.199 0 40 AEAB CC(C)(C)c1cccc(C(=O)O)c1O 1701214 ZAAMQANODYDRDF-UHFFFAOYSA-N 194.230 2.388 0 40 AEAB CCC(C)(C)C(C)(C)O 2600056 FBWWGYIEJGQWJP-UHFFFAOYSA-N 130.231 2.194 0 40 AEAB Cc1cc(C)n(CC(F)(F)F)n1 12399122 KYIAWMUMQJDKCS-UHFFFAOYSA-N 178.157 2.062 0 40 AEAB Clc1ccc(-c2cn[nH]n2)cc1 13671880 CGWXLIIVSXHAOP-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB N[C@H]1CC[C@H](c2ccccc2)C1 33826168 ZNMXRCDHEJJIIK-QWRGUYRKSA-N 161.248 2.281 0 40 AEAB CCC[C@]1(C)CCCNC1 34423832 BXAVWTMYJUJAAX-SECBINFHSA-N 141.258 2.176 0 40 AEAB in-vitro NC1(c2nccs2)CCCCC1 41059623 CAAJPTLJFFNIKC-UHFFFAOYSA-N 182.292 2.261 0 40 AEAB CCc1cccc2c(CCN)c[nH]c12 44398233 ADQYTLRLWUZVET-UHFFFAOYSA-N 188.274 2.232 0 40 AEAB in-vitro Cc1ccc([C@@H]2CCNC2)c(C)c1 49805261 XYJJNJMGKPBTGD-LLVKDONJSA-N 175.275 2.380 0 40 AEAB OC[C@H]1C[C@H]1c1ccc(F)c(F)c1 62720248 FAUOPHWOFWXVJE-SFYZADRCSA-N 184.185 2.061 0 40 AEAB C[C@@H](O[C@@H]1CCNC1)c1ccccc1 70191562 RDUNDBCHKJYIPN-ZYHUDNBSSA-N 191.274 2.126 0 40 AEAB CC(C)(C)SC(F)(F)C(=O)O 88099357 LGECCEPRFASVNM-UHFFFAOYSA-N 184.207 2.196 0 40 AEAB COc1cc(F)ccc1C(C)(C)O 95739217 TYLHTKGWCJGANL-UHFFFAOYSA-N 184.210 2.062 0 40 AEAB [C-]#[N+]c1ccc(Br)cn1 100224370 FPICNEMRIRJOMZ-UHFFFAOYSA-N 183.008 2.395 0 40 AEAB O=CO[C@@H]1C[C@H]2C[C@H]1c1ccccc12 100498039 KWJZCLWJQZDRDL-JFUSQASVSA-N 188.226 2.203 0 40 AEAB N[C@@H](c1ncccc1Cl)C1CC1 104451003 XRTJTKZIRURIBJ-MRVPVSSYSA-N 182.654 2.145 0 40 AEAB CC(C)CO[C@H]1CN[C@@H](CC(C)C)C1 217858669 JWSYQIQKEURGHD-NWDGAFQWSA-N 199.338 2.436 0 40 AEAB CCN1CCC[C@H]1CCCNC(C)C 218326643 ZQAVVEKDOZKOPT-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB N=C(C(F)(F)F)C(F)(F)F 4348157 VVRCKMPEMSAMST-UHFFFAOYSA-N 165.036 2.131 0 40 AEAB Cn1nnc2cccc3cccc1c32 5104491 XEGMPJRPUXURTO-UHFFFAOYSA-N 183.214 2.122 0 40 AEAB C[C@H]1CC(CO)C[C@H](C)C1 6031484 GEVHTUNKMMCORO-HTQZYQBOSA-N 142.242 2.051 0 40 AEAB CC[C@H](C)Nc1nnc(S)s1 6649935 MWKXOVRSXKLPFR-BYPYZUCNSA-N 189.309 2.037 0 40 AEAB in-vitro C[C@H]1C[C@@H]1C(=O)NC1CCCCC1 12986021 XQAWJZJWBWYTTG-WPRPVWTQSA-N 181.279 2.091 0 40 AEAB NCc1ccc(-c2ccccc2)o1 14949858 HQHHWOJYOUTZHZ-UHFFFAOYSA-N 173.215 2.405 0 40 AEAB in-vivo CC(C)(C)SCCCC(=O)O 19869544 PIJNFICPTMPDNZ-UHFFFAOYSA-N 176.281 2.383 0 40 AEAB in-vitro CSc1ccc([C@@H](C)O)cc1 20030793 XRCBEPLEVWVPAD-SSDOTTSWSA-N 168.261 2.462 0 40 AEAB CC(C)C[C@@H](C)CC(=O)O 20259963 KTWWTCBUJPAASC-SSDOTTSWSA-N 144.214 2.143 0 40 AEAB in-vitro COc1ccc(C(=O)C2CC2)c(F)c1 36766307 XKRXMYOZLIJVTF-UHFFFAOYSA-N 194.205 2.427 0 40 AEAB Cc1ccnc2ccc(N)cc12 39218417 XBEXGDZXQLPQCV-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB Nc1cncc(-c2cccs2)c1 41199539 ZQIMNWPXSICTFW-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB CC[C@H](CN)Oc1ccccc1C 43541589 KOOMSEWWGRSAIE-SNVBAGLBSA-N 179.263 2.111 0 40 AEAB CCCC(=O)[C@H]1C[C@@H](C)CCC1=O 43651507 KMCFTGKYBSWHAK-DTWKUNHWSA-N 182.263 2.361 0 40 AEAB Cc1cc(Cl)cc2nc(N)oc12 52066065 GJFBSBJBPSHPJC-UHFFFAOYSA-N 182.610 2.372 0 40 AEAB in-vitro CCCOc1ccc(C)c(C(=O)O)c1 58019610 YGUBYCFKBVEGMZ-UHFFFAOYSA-N 194.230 2.482 0 40 AEAB Nc1c[nH]c2cccc(Cl)c12 74336975 UJMZQCIWVCLTCA-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB Cc1nc2ccc(F)c(F)c2o1 75883609 PJSHGYVHQHGXCV-UHFFFAOYSA-N 169.130 2.414 0 40 AEAB N[C@@H]1CC[C@@H](OCc2ccccc2)C1 86336267 LIZCJJIXNPWSPE-VXGBXAGGSA-N 191.274 2.083 0 40 AEAB O=C1COC[C@@H]1c1ccc(Cl)cc1 217684119 VFVHYBCSUWORLF-SECBINFHSA-N 196.633 2.023 0 40 AEAB F[C@H]1CC[C@H](NCc2ccccn2)C1 307363891 HUVHWVYCPLOTGU-UWVGGRQHSA-N 194.253 2.062 0 40 AEAB CC[C@@]1(C(=O)OC)OC12CCCCC2 295434 ULRMOKZTYRLEJU-NSHDSACASA-N 198.262 2.041 0 40 AEAB CCCC(=O)Oc1ccccc1OC 363974 ZPWOACJMDUYOJH-UHFFFAOYSA-N 194.230 2.401 0 40 AEAB COc1cccc(/C=C(\C)C(=O)O)c1 5220666 ZXUMPPLEYXOOIV-SOFGYWHQSA-N 192.214 2.183 0 40 AEAB CCNC(=O)Cc1ccc(Cl)cc1 5472029 IGWJAIPMMPVVDN-UHFFFAOYSA-N 197.665 2.019 0 40 AEAB CC(C)Sc1nnc(S)s1 5859439 VFFRRLLMYABDDC-UHFFFAOYSA-N 192.334 2.327 0 40 AEAB Clc1ccc(O[C@H]2CCNC2)cc1 14632220 GTDFBKVKKRBGIF-JTQLQIEISA-N 197.665 2.081 0 40 AEAB in-vitro COc1cccc([C@H]2C[C@H]2C(C)=O)c1 20594359 XUQUGMXSCIEFJG-NWDGAFQWSA-N 190.242 2.388 0 40 AEAB CC(C)C[C@H](C)N[C@@H]1CCCC[C@@H]1O 37691443 XYFRSYHQRYEORU-TUAOUCFPSA-N 199.338 2.314 0 40 AEAB Cc1ccnc(NCC2CC2)c1 43561392 LKNIOAYLEQISGI-UHFFFAOYSA-N 162.236 2.212 0 40 AEAB Cc1cc(NC2CC2)ncc1[C@@H](C)O 72223810 PNTBQXXBPYKCMA-MRVPVSSYSA-N 192.262 2.018 0 40 AEAB FC(F)(F)[C@@H]1CCc2cn[nH]c2C1 75945086 ZLMGFGQJKLKEFO-ZCFIWIBFSA-N 190.168 2.077 0 40 AEAB CO[C@H]1CCCC[C@@H]1CCNC1CC1 85396354 HBNPELOPHMIBSB-PWSUYJOCSA-N 197.322 2.334 0 40 AEAB CC/C=C\C(F)(F)C(=O)OCC 96268953 UZHFCFVURUPARR-WAYWQWQTSA-N 178.178 2.151 0 40 AEAB O=C(O)c1cncc(C2CCC2)c1 107458922 KYQQJCKOZBZUBO-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB F/C=C(\F)I 138991576 FEJGXYOLCAYRJW-OWOJBTEDSA-N 189.930 2.159 0 40 AEAB Cc1cc(F)cc(C=O)c1C 261507569 JXNOKDMGEKYNJR-UHFFFAOYSA-N 152.168 2.255 0 40 AEAB C[Si]1(C)CC[C@H](CC(=O)O)C1 584905877 SJJBRPAMKRCILW-SSDOTTSWSA-N 172.300 2.189 0 40 AEAB CCCCN[C@@H](C)CC 4529467 MWZXRLJDNKCYOQ-QMMMGPOBSA-N 129.247 2.175 0 40 AEAB CCCP(=O)(O)CCC 7996900 WMDPJKZHARKRQI-UHFFFAOYSA-N 150.158 2.077 0 40 AEAB CC(=O)c1ccc(N(C)C)s1 16321968 GRDNPTCGNODISK-UHFFFAOYSA-N 169.249 2.017 0 40 AEAB CCNCCSc1ccccc1 19094169 QBQYJYJDFQESIB-UHFFFAOYSA-N 181.304 2.388 0 40 AEAB in-vitro Nc1cnn(-c2ccc(Cl)cc2)c1 35728304 DORBMMDVOZDCHP-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB in-vitro CCc1cccc2c1OCCC2=O 36985073 PMQXQLMMLFHILC-UHFFFAOYSA-N 176.215 2.214 0 40 AEAB in-vitro C[C@@H]1C[C@@H](C(C)(C)C)CCN1 39432050 CDJJBDNOINTHLQ-BDAKNGLRSA-N 155.285 2.421 0 40 AEAB CCC(C)(C)NC(=O)C1CCC1 40161644 DGAHPXMNWFVPAT-UHFFFAOYSA-N 169.268 2.091 0 40 AEAB CC(=O)Oc1c[nH]c2cccc(C)c12 68590571 GYJATYAUIRYXCF-UHFFFAOYSA-N 189.214 2.402 0 40 AEAB O=Cc1cccc2cc(O)ccc12 71256886 BJUBNSLNAGEBDW-UHFFFAOYSA-N 172.183 2.358 0 40 AEAB CC(C)[C@H](OCCN)c1ccccc1 72220034 LGIIRRNEAXAGFI-LBPRGKRZSA-N 193.290 2.359 0 40 AEAB CC[C@H](O)c1ccc(Cl)nc1C 72225908 PFDWQYSLUDWTLM-QMMMGPOBSA-N 185.654 2.487 0 40 AEAB Cc1ccc(CCN)c(Cl)c1 84442563 JZYDMWQLOHUZNB-UHFFFAOYSA-N 169.655 2.150 0 40 AEAB Brc1cccn2cncc12 107187244 YETMJXPCEJHPRW-UHFFFAOYSA-N 197.035 2.097 0 40 AEAB CCC[C@H]1CC[C@@H]2C[C@@H]2C1=O 144168976 UHIUJVJOGYJBSY-YIZRAAEISA-N 152.237 2.402 0 40 AEAB CC12CC(NC(=O)OC(C)(C)C)(C1)C2 145849100 VIKKZFMBPVZIDK-UHFFFAOYSA-N 197.278 2.454 0 40 AEAB OCc1ccc([C@H]2CC2(F)F)cc1 259785619 QVRVGJIWMYOTEK-SECBINFHSA-N 184.185 2.302 0 40 AEAB c1ccc(COc2nccs2)nc1 585651093 KFDVYPVJBUNAER-UHFFFAOYSA-N 192.243 2.117 0 40 AEAB Cc1ccc2oc(C)nc2c1 388595 XVQGFGKAPKEUFT-UHFFFAOYSA-N 147.177 2.445 0 40 AEAB in-vitro CC1CCC(CCO)CC1 1057145 HIORXFCYDCJZPW-UHFFFAOYSA-N 142.242 2.195 0 40 AEAB c1ccn(-c2ccc3cn[nH]c3c2)c1 1427710 UAXRHJUOVWFNKV-UHFFFAOYSA-N 183.214 2.354 0 40 AEAB C1CC[C@H]2C[C@@H]2C1 1727272 WPHGSKGZRAQSGP-BQBZGAKWSA-N 96.173 2.197 0 40 AEAB CN(C)c1ccc(F)c(F)c1 2528596 KCGSFIPMUFBOPM-UHFFFAOYSA-N 157.163 2.031 0 40 AEAB CCCCCNC(=O)CC(C)C 2739022 ZFVFREGBXOPTCK-UHFFFAOYSA-N 171.284 2.339 0 40 AEAB OCCCCC(F)(F)C(F)(F)F 14628564 UEKOJSYLWJADHW-UHFFFAOYSA-N 192.127 2.347 0 40 AEAB in-vitro C[C@H]1CCC[C@H](C)N1CCCCO 19737131 PXKHKDPKKROFIS-QWRGUYRKSA-N 185.311 2.022 0 40 AEAB CC(C)NCCCN1CCCC[C@@H]1C 19913107 XSBMLCKETXPRNV-LBPRGKRZSA-N 198.354 2.249 0 40 AEAB c1ccc2c3c([nH]c2c1)CCCNC3 35618672 RMXBKBFEKGCARG-UHFFFAOYSA-N 186.258 2.204 0 40 AEAB in-vitro CC[C@H](C)Nc1cccc(F)n1 40711860 JPVXFUVXHBVUPB-ZETCQYMHSA-N 168.215 2.431 0 40 AEAB CCc1c(C)ncnc1Cl 40862579 OZPWDKVVOFVJIC-UHFFFAOYSA-N 156.616 2.001 0 40 AEAB Nc1cc(Cl)cc2ncoc12 41568771 UWOAUZQKSVKKEI-UHFFFAOYSA-N 168.583 2.063 0 40 AEAB in-vitro Brc1cc2ncccc2[nH]1 82385401 HSQDKLUVXQKFHE-UHFFFAOYSA-N 197.035 2.325 0 40 AEAB CCc1ccc2c(c1)NCC2 89203414 OOZLYAVLHJNPAF-UHFFFAOYSA-N 147.221 2.217 0 40 AEAB CC(=O)Sc1ccc(F)cc1 95731032 VFJUSBASTXNEPW-UHFFFAOYSA-N 170.208 2.464 0 40 AEAB Nc1ccc2c(c1)[C@@H]1C[C@H]3[C@@H]2[C@@H]13 101003215 WYFZPGGLEUCMFR-MMWGEVLESA-N 157.216 2.099 0 40 AEAB CC(C)(C)n1ccc(Cl)n1 149212735 LLZZKMQKACJOKV-UHFFFAOYSA-N 158.632 2.292 0 40 AEAB CCSc1nc(-c2ccco2)n[nH]1 306388248 VFZOKBIUUIOUJB-UHFFFAOYSA-N 195.247 2.177 0 40 AEAB CC1(C)Cc2ccccc2C(=S)N1 5231524 CBHSQCZSCSKQSW-UHFFFAOYSA-N 191.299 2.286 0 40 AEAB c1ccc(NC2=NCCC2)cc1 7023361 ZTRARGHXCLHSIQ-UHFFFAOYSA-N 160.220 2.291 0 40 AEAB CC(C)(C)COCC1CCNCC1 14628630 FKWXWZAOHSSTLU-UHFFFAOYSA-N 185.311 2.049 0 40 AEAB O=Cc1cccc(C2CC2)c1 16947191 COHGKAMBYJGYOZ-UHFFFAOYSA-N 146.189 2.377 0 40 AEAB in-vitro CC(C)(C)[C@H]1CCCC[C@H]1NN 19403894 KJLCPDATVUFYGR-DTWKUNHWSA-N 170.300 2.055 0 40 AEAB Cc1onc(C2CCCC2)c1C(=O)O 20440842 SAUQFOSCXZJZTK-UHFFFAOYSA-N 195.218 2.339 0 40 AEAB Clc1ccc(-c2ccco2)nn1 26420557 DASSMYGJZRFJMU-UHFFFAOYSA-N 180.594 2.390 0 40 AEAB in-vitro CCc1ccc([C@@H]2C[C@H]2N)cc1 32006069 VMADEOCZHZVLMV-WDEREUQCSA-N 161.248 2.064 0 40 AEAB Cc1cc2c(C)cc(=O)oc2cc1O 34480190 VQDAXVSOTNGSJB-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB CO[C@@H]1CCC[C@]2(C)C[C@H]12 43761693 QZXZUAYLHDQEQQ-IWSPIJDZSA-N 140.226 2.212 0 40 AEAB Cc1ccc(C2CC2)cc1N 52886436 CTIDFEMFPHBMPU-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB CN[C@@H](C)/C=C/c1ccc(F)cc1 70453088 VRVLGJCQWVVCLZ-NWALNABHSA-N 179.238 2.447 0 40 AEAB CC(=O)c1cccnc1C(C)C 98181698 YGLVOSYAVUXRAC-UHFFFAOYSA-N 163.220 2.408 0 40 AEAB c1ccc(COC2CCC2)nc1 146912752 NXTKAFIFHKQDGS-UHFFFAOYSA-N 163.220 2.151 0 40 AEAB C=C[Si](C)(C)c1ccc(OC)cc1 198364391 XBJPKILXRGIENA-UHFFFAOYSA-N 192.334 2.336 0 40 AEAB CC(=O)[C@H](C)Oc1cccc(F)c1 3134330 ACOKHCOUJBITRG-QMMMGPOBSA-N 182.194 2.182 0 40 AEAB CC1(C)[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 5352390 KJKODDSNIDHCKV-XLPZGREQSA-N 168.236 2.143 0 40 AEAB C1=C[C@H]2C[C@@H]1N(Cc1ccccc1)C2 12505376 LXICLGVNNWLLTE-QWHCGFSZSA-N 185.270 2.447 0 40 AEAB CCN(CC)c1ccccc1CO 19780367 OQRPOJNFYIWTPE-UHFFFAOYSA-N 179.263 2.025 0 40 AEAB in-vitro Nc1cnccc1Oc1ccccc1 20370633 KJZZCHNYRGOHIP-UHFFFAOYSA-N 186.214 2.456 0 40 AEAB in-vitro Nc1csnc1-c1ccccc1 34104368 PREWHUSNSRNPLJ-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro Cc1cccc(N[C@@H]2CCC[C@H]2O)c1 37689596 ZGYJEGZMIRVXIR-VXGBXAGGSA-N 191.274 2.320 0 40 AEAB O=Cc1ccc(O)c2ccsc12 38338632 JXQGDDMZTWHASG-UHFFFAOYSA-N 178.212 2.419 0 40 AEAB CC(=O)c1c(N)sc2c1CCCC2 39220124 VNTHEGHTRIVIDC-UHFFFAOYSA-N 195.287 2.412 0 40 AEAB C[C@@]1(Cc2ccccc2)CCNC1 62181490 OIPKYGFIHKAGAC-LBPRGKRZSA-N 175.275 2.229 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)NC1 70632242 UOYFVVSPLYUTDU-DTWKUNHWSA-N 141.258 2.031 0 40 AEAB CCO[C@@H]1C[C@@H](N)C12CCCCC2 71373242 OGVVHXLZVGXJML-NXEZZACHSA-N 183.295 2.073 0 40 AEAB in-vitro Cc1ccc(C)c(OC2(CO)CC2)c1 96511788 DMWSEGPCYJVOQI-UHFFFAOYSA-N 192.258 2.207 0 40 AEAB Cc1cc(Cl)c(Cl)nn1 98177899 YOUPASAGLWSIJQ-UHFFFAOYSA-N 163.007 2.092 0 40 AEAB CC(C)(F)c1ccc(N)cc1 107277083 RTQASZDLZYOMGS-UHFFFAOYSA-N 153.200 2.473 0 40 AEAB C=CCc1ccccc1CCC(=O)O 141816025 CAUCLEXDAXPOAY-UHFFFAOYSA-N 190.242 2.432 0 40 AEAB CC(C)Cn1ncc(Cl)c1C=O 213269580 WCTRVVVREUKTEA-UHFFFAOYSA-N 186.642 2.005 0 40 AEAB CC(=O)[C@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 226337727 LOPUYORVLDMMJK-DLOVCJGASA-N 198.306 2.399 0 40 AEAB CC[C@H]1C(=O)Oc2ccc(OC)cc21 228958758 KPXDTNGMGMFYOG-MRVPVSSYSA-N 192.214 2.108 0 40 AEAB C[C@@H](N)c1ccc(C2CC2)o1 242463846 DOJWNPZXCPQHEO-ZCFIWIBFSA-N 151.209 2.177 0 40 AEAB O[C@@H]1CC[C@@H]1Nc1cccc(Cl)c1 575594213 DWENPKZECXWRCE-VHSXEESVSA-N 197.665 2.275 0 40 AEAB CNc1ncnc2c1[nH]c1ccccc12 543912 DPWNRCVYXLECJM-UHFFFAOYSA-N 198.229 2.153 0 40 AEAB COc1ccc2c(c1)C(=O)[C@@H](C)C2 1634191 VXKMGRRBRAIZKF-ZETCQYMHSA-N 176.215 2.070 0 40 AEAB CC[C@@H]1C[C@@H]1C 2528232 SAHWBARCQUAFSM-NTSWFWBYSA-N 84.162 2.052 0 40 AEAB NCCCSc1ccc(F)cc1 2654592 KGFSXFABRSWLDN-UHFFFAOYSA-N 185.267 2.267 0 40 AEAB in-vitro Cn1cccc1[C@@H]1CCCCCN1 4218309 ZVMWDOYUTMVFNV-JTQLQIEISA-N 178.279 2.230 0 40 AEAB in-vitro O[C@H]1OCc2cc3ccccc3cc21 4958247 CZADDOXBGTTZCA-LBPRGKRZSA-N 186.210 2.361 0 40 AEAB CC(C)[C@@]12CC[C@@](C)(O)[C@@H]1C2 5442645 KXSDPILWMGFJMM-AEJSXWLSSA-N 154.253 2.194 0 40 AEAB biogenic,in-vitro CC1(C)Cc2ccccc2C=N1 5523149 FXQNTOHRTXRWTM-UHFFFAOYSA-N 159.232 2.440 0 40 AEAB in-vitro Nc1cc(-c2ccc(Cl)s2)[nH]n1 5594876 QVOHWTUHWAZFDM-UHFFFAOYSA-N 199.666 2.374 0 40 AEAB in-vitro CCCN(CCC)c1ccc(N)cn1 11568751 BCHVCLRGYHXZHE-UHFFFAOYSA-N 193.294 2.290 0 40 AEAB O=c1[nH]ccc2c1[nH]c1ccccc12 14684210 SGJQMRQYHMXDTI-UHFFFAOYSA-N 184.198 2.009 0 40 AEAB NC1(Cc2ccccc2)CCC1 16771581 VDTOJIIWQIMYNV-UHFFFAOYSA-N 161.248 2.111 0 40 AEAB O=C(O)C(F)(F)c1cccc(F)c1 20213097 LWPIEUDEANOHJM-UHFFFAOYSA-N 190.120 2.002 0 40 AEAB c1csc(CNC2CCOCC2)c1 20479861 RKXJLVBXFYIAEB-UHFFFAOYSA-N 197.303 2.017 0 40 AEAB C[C@H](O)C1C2CC3CC(C2)CC1C3 34153737 NUDNWCHPDHWFFL-ZJGSIPCCSA-N 180.291 2.440 0 40 AEAB Fc1ccc2cnc(Cl)nc2c1 35270056 FRAVNDLHGCORAY-UHFFFAOYSA-N 182.585 2.422 0 40 AEAB COc1ccc(SC)c(OC)c1 37628103 PYVGVVWIPCWPEB-UHFFFAOYSA-N 184.260 2.426 0 40 AEAB CC(C)Oc1c(F)cc(N)cc1F 38040316 MNLSBZZWIGRXAM-UHFFFAOYSA-N 187.189 2.334 0 40 AEAB in-vitro O=Cc1c(O)cccc1C(F)(F)F 38325133 DHBICWJRPNXPHO-UHFFFAOYSA-N 190.120 2.224 0 40 AEAB Cc1cccc(O[C@H](C)CO)c1C 41201376 ZZUJBODQHYZTSO-SECBINFHSA-N 180.247 2.063 0 40 AEAB CCO[C@@H](CN)c1ccc(CC)cc1 62711962 UCVYGEHPKGZIQS-LBPRGKRZSA-N 193.290 2.285 0 40 AEAB Nc1ccc(F)cc1-n1cccc1 63209388 OBYNCEWXEFEESX-UHFFFAOYSA-N 176.194 2.199 0 40 AEAB in-vitro CC1(C)C(=O)Nc2c(F)cccc21 66055167 SPKDBPUOKLXGPF-UHFFFAOYSA-N 179.194 2.055 0 40 AEAB Cc1c(F)cccc1[C@@H]1C[C@@H]1CN 70452853 OCDCOLFENCXMLB-PSASIEDQSA-N 179.238 2.196 0 40 AEAB C[C@@H]1CNc2ccc(F)cc2O1 71372572 TUCOPQDVSOYYQZ-ZCFIWIBFSA-N 167.183 2.019 0 40 AEAB in-vitro Cc1cnc(C(C)(C)C)o1 80303868 AAJYSKUHSHKAIC-UHFFFAOYSA-N 139.198 2.281 0 40 AEAB CCC(=O)CCc1ccc(O)cc1 87178649 IMMXELILLOENSZ-UHFFFAOYSA-N 178.231 2.304 0 40 AEAB C[C@H]1CCNc2c(O)cccc21 95829730 QJHMORDTGANZOL-ZETCQYMHSA-N 163.220 2.311 0 40 AEAB COc1c(O)ccc(C)c1Cl 212529515 XJWDGEBXKQBFMV-UHFFFAOYSA-N 172.611 2.363 0 40 AEAB CCCN1CCC[C@@H]1CCCNCC 218327705 YONSMELWDJRRDQ-LBPRGKRZSA-N 198.354 2.251 0 40 AEAB CN[C@@H]1C[C@@H]1c1cccc(F)c1C 218694951 QLFZZAOXVWVQMX-MWLCHTKSSA-N 179.238 2.209 0 40 AEAB Cc1ccccc1N[C@@H]1CCC[C@@H]1N 218875118 LXUTZLLZYRKRMS-CMPLNLGQSA-N 190.290 2.287 0 40 AEAB CCCN1CCc2[nH]ccc2[C@@H]1C 223710387 AXQNHABAKVDLJB-VIFPVBQESA-N 178.279 2.344 0 40 AEAB Cc1cc(CO)cn1C1CCCC1 223750136 PWUCISDVPOSYDK-UHFFFAOYSA-N 179.263 2.404 0 40 AEAB C(=C1C[C@@H]2CC[C@H](C1)N2)C1CC1 306154164 GIGIADLIRNFFMQ-PHIMTYICSA-N 163.264 2.237 0 40 AEAB CCc1oc(CC)c(C)c(=O)c1C 281386 ZEIKNCDRPCIWJZ-UHFFFAOYSA-N 180.247 2.381 0 40 AEAB in-vitro CSc1cnnc2ccccc12 1671327 ZZCPXQKWVPJNSJ-UHFFFAOYSA-N 176.244 2.352 0 40 AEAB CC[C@@H]1C[C@@H](O)c2ccccc2O1 1700497 IOYMHUMHEGERFJ-PSASIEDQSA-N 178.231 2.281 0 40 AEAB O=C(O)CCCC(=O)C1CCCC1 2378770 DRLJGCXABGDQMI-UHFFFAOYSA-N 184.235 2.001 0 40 AEAB CC1(C)[C@@H](OC=O)[C@@]2(C)CC[C@@H]1C2 4429260 UXXVYTHORUZOJA-KKZNHRDASA-N 182.263 2.374 0 40 AEAB Cc1nc(C2CC2)nc(Cl)c1F 12506154 GWTQXXRCLBELDX-UHFFFAOYSA-N 186.617 2.455 0 40 AEAB COC(=O)c1cc(F)c2cc[nH]c2c1 14982820 PKCZOOJRXJCMPM-UHFFFAOYSA-N 193.177 2.094 0 40 AEAB in-vitro O=C1CCN(c2ccccc2Cl)C1 37240010 JVYSGVAERVCTPY-UHFFFAOYSA-N 195.649 2.119 0 40 AEAB CCC[C@@H](O)Cc1cccc(OC)c1 40907567 HGHGDSBAWNEHJT-LLVKDONJSA-N 194.274 2.399 0 40 AEAB Cc1ccsc1CCCC(=O)O 42730513 NNFWSJKZFCQYAS-UHFFFAOYSA-N 184.260 2.464 0 40 AEAB Cc1cc(F)ccc1[C@@H]1C[C@H]1CN 54587153 WJMIKVCEQHTAPZ-GZMMTYOYSA-N 179.238 2.196 0 40 AEAB O=C(O)C/C=C/c1cccs1 62710479 SAELZABKGFTZAN-HNQUOIGGSA-N 168.217 2.236 0 40 AEAB CCO[C@H]1C[C@@H](N)C12CCCCC2 71373244 OGVVHXLZVGXJML-ZJUUUORDSA-N 183.295 2.073 0 40 AEAB in-vitro CC(C)C[C@@]1(C)CCCN1 85697812 FTGFJWBVQUWQHC-SECBINFHSA-N 141.258 2.175 0 40 AEAB in-vitro O[C@@H]1C[C@@H]2CCNc3cccc1c32 96345832 JJRKVDANLUQQAM-OIBJUYFYSA-N 175.231 2.023 0 40 AEAB O=C(CO)c1cc2ccccc2s1 138643660 BSYNFXXUCLXMIL-UHFFFAOYSA-N 192.239 2.076 0 40 AEAB COC(=O)c1cc(C)c(N)cc1Cl 218463627 AHFALZZJMPSWNC-UHFFFAOYSA-N 199.637 2.017 0 40 AEAB CC(C)[C@H]1Nc2ccccc2C[C@@H]1O 257198110 TUSUGHVPMSUOEM-NWDGAFQWSA-N 191.274 2.040 0 40 AEAB CC(C)OCc1ccn(C(C)C)n1 408715450 PJXDWYZQOADMTO-UHFFFAOYSA-N 182.267 2.389 0 40 AEAB NC(=O)Nc1ccc2ccccc2c1 410070 MRSYBIDUQWAWBO-UHFFFAOYSA-N 186.214 2.330 0 40 AEAB in-vitro CC(=O)c1ccc(Cl)cc1NC=O 1684862 YEBUBZSFNBNBET-UHFFFAOYSA-N 197.621 2.111 0 40 AEAB CCn1c(C)cc(=O)c2ccccc21 1766319 WZFJKLLNXNDXIP-UHFFFAOYSA-N 187.242 2.330 0 40 AEAB C/C=C/c1ccccc1C(=O)O 3848131 YXZLGTRFBVIZKK-GORDUTHDSA-N 162.188 2.418 0 40 AEAB CC1(c2ccc(C(=O)O)cc2)CC1 4298600 MJEMBQXUGUQDEK-UHFFFAOYSA-N 176.215 2.436 0 40 AEAB CCC(=O)c1ccc2c(c1)CCO2 5296871 QYYIGDKFUBVDDO-UHFFFAOYSA-N 176.215 2.214 0 40 AEAB in-vitro CC1CCN(C(=O)C(C)(C)C)CC1 5950622 WREUWQPCRGVSIR-UHFFFAOYSA-N 183.295 2.291 0 40 AEAB Nc1ccc2[nH]c(=S)oc2c1 15442545 SARIJQZTDPNQMQ-UHFFFAOYSA-N 166.205 2.073 0 40 AEAB in-vitro CCOc1ccccc1[C@H]1CCNC1 19785211 YQAOJWVABSPUHQ-JTQLQIEISA-N 191.274 2.162 0 40 AEAB C[C@@](N)(c1ccccc1)C(F)(F)F 34568174 ZNBISFMWGMZMEE-MRVPVSSYSA-N 189.180 2.423 0 40 AEAB in-vitro CC(C)N1Cc2ccccc2C1=O 39104862 KTKXZUQPMJVMKJ-UHFFFAOYSA-N 175.231 2.051 0 40 AEAB NC(=S)c1ccc(Cl)cc1F 62785093 NEPXTWOYNKUFOB-UHFFFAOYSA-N 189.642 2.113 0 40 AEAB O=C1CCC(c2ccccn2)CC1 71496887 BHIIMPOVZNJDSZ-UHFFFAOYSA-N 175.231 2.308 0 40 AEAB CCc1cc(C(=O)O)oc1CC 78876433 JDBZHQQEXRAJNQ-UHFFFAOYSA-N 168.192 2.103 0 40 AEAB Br[c-]1cccc1 85483748 POZRSGRHXSHSFC-UHFFFAOYSA-N 143.991 2.168 0 40 AEAB CC(C)Cn1ncc(N)c1C(C)C 85634460 IGAHNKCZXSNXIS-UHFFFAOYSA-N 181.283 2.245 0 40 AEAB in-vitro OCc1cc(F)c(Cl)cc1F 96868437 JGIXSUUXGXJGDM-UHFFFAOYSA-N 178.565 2.111 0 40 AEAB C[C@@H](Oc1ncc(Cl)cn1)C1CC1 585652329 XIWCLLJKBHFSPZ-ZCFIWIBFSA-N 198.653 2.307 0 40 AEAB CC(=O)S/C=C/SC(C)=O 1682811 XSCDKUMPSUIJIR-ONEGZZNKSA-N 176.262 2.017 0 40 AEAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC=O)C2 2567764 RDWUNORUTVEHJF-ATZCPNFKSA-N 182.263 2.374 0 40 AEAB Cn1cc(CCCN)c2ccccc21 3698494 IEYWSXZHBDCUQH-UHFFFAOYSA-N 188.274 2.070 0 40 AEAB COc1ccc([C@H](C)N)c(Cl)c1 3705390 JIGCEWSKWRTWIN-LURJTMIESA-N 185.654 2.368 0 40 AEAB CC(C)[C@H](CC(=O)O)c1ccco1 4502927 JSAZKIOEYOOAEK-QMMMGPOBSA-N 182.219 2.494 0 40 AEAB Oc1noc(-c2ccc(Cl)cc2)n1 6557428 MOSMPQUVGHMVHD-UHFFFAOYSA-N 196.593 2.096 0 40 AEAB CC[C@H](Nc1cccc(F)c1)C(=O)O 8730606 RUNIYXCYBNVQEU-VIFPVBQESA-N 197.209 2.101 0 40 AEAB C[C@@H]1CCCC[C@H]1NC(=O)C1CC1 12985383 ZJHNMIPNXREJNK-PSASIEDQSA-N 181.279 2.091 0 40 AEAB CCNC(=S)Nc1cccc(F)c1 13786776 XBBRTADRJCXYFI-UHFFFAOYSA-N 198.266 2.132 0 40 AEAB NC(=S)CCOC1CCCCC1 19436796 UMSRVXLHACTCEH-UHFFFAOYSA-N 187.308 2.012 0 40 AEAB Cc1ccccc1[C@@H]1CCNC1 19785197 XPZIJQMOVSHKOL-SNVBAGLBSA-N 161.248 2.072 0 40 AEAB in-vitro CCN(CC)CCc1cccc(N)c1 20191987 LAGODRBIOPZVIW-UHFFFAOYSA-N 192.306 2.153 0 40 AEAB in-vitro COc1ccc([C@H]2CCCN2C)cc1 28096950 SDEOOZDCHZPZSN-GFCCVEGCSA-N 191.274 2.462 0 40 AEAB CCCCc1nc(C(=O)O)cs1 34214359 HRCOEVSFYVJQMT-UHFFFAOYSA-N 185.248 2.184 0 40 AEAB CCOC(=N)c1cccc(C)c1 37928002 JGUWYURMSOAHCP-UHFFFAOYSA-N 163.220 2.357 0 40 AEAB CSc1c(F)cc(N)cc1F 38063463 PGCXTVKXVYMUBR-UHFFFAOYSA-N 175.203 2.269 0 40 AEAB O=C(c1ccc(F)cc1)C(F)F 39054869 IZMKCCNNTVCJGI-UHFFFAOYSA-N 174.121 2.274 0 40 AEAB OC[C@H]1C[C@H]1c1c(F)cccc1F 64874393 GJYQJRNWBGZKMK-RNFRBKRXSA-N 184.185 2.061 0 40 AEAB CCOC(=O)c1cc(Cl)cc(C)n1 71789051 JGEIWLQNEUAPQK-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB CCN[C@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106534193 JXABZUKPGATLHK-SAVGLBRCSA-N 165.280 2.031 0 40 AEAB FC(F)(F)c1cncnc1Cl 116001914 MDNYDIHNUDMMST-UHFFFAOYSA-N 182.532 2.149 0 40 AEAB ON=Cc1cncc(Cl)c1Cl 382739030 BKTKEYKNTDKDNF-UHFFFAOYSA-N 191.017 2.197 0 40 AEAB O=Cc1cnc2c(Cl)nccc2c1 514279676 WYJWDDNBYNHNPQ-UHFFFAOYSA-N 192.605 2.096 0 40 AEAB C[C@H]1CCC[C@H](CC(N)=O)CC1 1562257 FTLIHYMVFALFGD-IUCAKERBSA-N 169.268 2.078 0 40 AEAB COc1cccc(C)c1[C@@H](C)C(=O)O 1662578 JRUDPROTHBYBPD-MRVPVSSYSA-N 194.230 2.192 0 40 AEAB Cc1ccsc1C 1845895 BZYUMXXOAYSFOW-UHFFFAOYSA-N 112.197 2.365 0 40 AEAB endogenous,in-man CCSc1cccc(N)c1 1995161 DBQWEIGOXKOQAG-UHFFFAOYSA-N 153.250 2.381 0 40 AEAB Cc1ccc(C)c(SCCO)c1 2511111 FUBIBNONDDNCNL-UHFFFAOYSA-N 182.288 2.388 0 40 AEAB CC(C)[C@@H](CCN)c1ccco1 5111953 GAISSHFBVMJEFZ-SECBINFHSA-N 167.252 2.368 0 40 AEAB CC1(C)OC(=N)C=C1Br 5414827 OXGNECDUIDJJQT-UHFFFAOYSA-N 190.040 2.051 0 40 AEAB C=Cc1cc(OC)c(OC)c(OC)c1 14829556 DBEJPQQGEMWGRE-UHFFFAOYSA-N 194.230 2.355 0 40 AEAB C/C=C\C=C/COC(=O)C1CC1 17022336 UBNKZSFNPZMURJ-LDIADDGTSA-N 166.220 2.072 0 40 AEAB CNCc1cc(C)ccc1C 19723492 IRXWQAMCKJBRAN-UHFFFAOYSA-N 149.237 2.023 0 40 AEAB in-vitro Cc1cnc(-c2cccc(N)c2)o1 19726781 HWZOZMQGDDNQJW-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB in-vitro CC1(C)CN[C@@H]1c1ccccc1 20596527 QPEZEDNCUGQGIJ-SNVBAGLBSA-N 161.248 2.357 0 40 AEAB in-vitro Cc1sc(C)c(C(=O)O)c1C 34311540 UVMAXXHKGBJOTO-UHFFFAOYSA-N 170.233 2.372 0 40 AEAB Cc1cccc(N[C@@H]2CCC[C@@H]2O)c1 37689594 ZGYJEGZMIRVXIR-NEPJUHHUSA-N 191.274 2.320 0 40 AEAB Fc1cccc(-c2c[nH]cn2)c1 39132755 JCZROCCJDLYESM-UHFFFAOYSA-N 162.167 2.216 0 40 AEAB C[C@@H]1C[C@@H]1C(=O)N(C)C1CCCCC1 40161636 RPDVHKWYANXMRJ-KOLCDFICSA-N 195.306 2.434 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2CN)cc1 40954917 LHTPQIPFVUFAOJ-GHMZBOCLSA-N 161.248 2.057 0 40 AEAB CCCCCNCCCCOC 44656634 ATESMARTWCFKGG-UHFFFAOYSA-N 173.300 2.193 0 40 AEAB COc1cc(C)c2nc(N)sc2c1 44713314 ZSXCRZREAXBQQC-UHFFFAOYSA-N 194.259 2.196 0 40 AEAB in-vitro c1cc([C@H]2NCCS2)cs1 50522669 SZBYFRWZPWIHRW-ZETCQYMHSA-N 171.290 2.083 0 40 AEAB C[C@H]1CCc2nnc(Cl)cc2C1 54930908 JUIICKYDIBJHSR-LURJTMIESA-N 182.654 2.255 0 40 AEAB C#[N+]c1ccc2c(c1)OCCO2 71788850 SXNJGHSIGZRFNZ-UHFFFAOYSA-N 162.168 2.052 0 40 AEAB C=Cc1ccc(OCC)nc1 72225171 IIIGRIVRNHENQO-UHFFFAOYSA-N 149.193 2.123 0 40 AEAB CC(C)(CC1CCC1)C(=O)O 86339336 MWJVRKDEBVFQLK-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB COCc1ccc([C@H](C)C(=O)O)cc1 95080681 QJUKPXFGISISQI-QMMMGPOBSA-N 194.230 2.021 0 40 AEAB COc1ccc2c(Cl)nncc2c1 95755869 XXFKOPXFBGNEGQ-UHFFFAOYSA-N 194.621 2.292 0 40 AEAB CC(=O)CC1=CCCCC1 103604528 RDOUKLWMBUMPIX-UHFFFAOYSA-N 138.210 2.466 0 40 AEAB Cc1cc(C(=O)O)cn1C(C)C 223749296 TYOIOOAACJGWSM-UHFFFAOYSA-N 167.208 2.076 0 40 AEAB CC[C@@H]1Cc2c(O)ccc(F)c2O1 616567710 WNMPWIQAZOAPIA-ZCFIWIBFSA-N 182.194 2.245 0 40 AEAB CC(C)(C)c1cn2c(n1)SCC2 165090 BLJGYIZTYYIHCR-UHFFFAOYSA-N 182.292 2.286 0 40 AEAB NC1([C@@H]2CCCCC2=O)CCCCC1 322425 BIZJPDCHNWABJF-SNVBAGLBSA-N 195.306 2.407 0 40 AEAB CC(C)(C)C(=O)Oc1ccco1 2510178 OAHLKGAYIMZHDH-UHFFFAOYSA-N 168.192 2.231 0 40 AEAB O=C(O)CSCc1cccs1 3459586 RGJSUUAQUWWHHK-UHFFFAOYSA-N 188.273 2.066 0 40 AEAB in-vitro c1ccc(-c2nc3ccncc3[nH]2)nc1 5819379 RCQLXXHLXWNHOU-UHFFFAOYSA-N 196.213 2.020 0 40 AEAB in-vivo CCCC(=O)Nc1cccc(N)c1C 8703430 VPMRTJWYEAOSPM-UHFFFAOYSA-N 192.262 2.316 0 40 AEAB in-vitro CC(C)c1cccc(NC(N)=S)c1 12505973 CJRMVACTTSWWMF-UHFFFAOYSA-N 194.303 2.466 0 40 AEAB in-vitro COc1cccc([C@@H]2C[C@H]2[C@@H](C)O)c1 20392280 HENGGWOFOKVLCL-ZHAHWJHGSA-N 192.258 2.180 0 40 AEAB CSCc1ccc(CN)cc1 38063964 CVMFLJRLXDDACA-UHFFFAOYSA-N 167.277 2.008 0 40 AEAB in-vitro NC[C@@H]1CCCO[C@H]1c1ccccc1 38342003 PFCSXYMDUSDGAZ-RYUDHWBXSA-N 191.274 2.113 0 40 AEAB in-vitro FC(F)n1cnc2ccccc21 39374892 RVAZYWRRGKZZKC-UHFFFAOYSA-N 168.146 2.431 0 40 AEAB COCc1ccc(S)cc1 39426307 XJAZGCQJULMIMO-UHFFFAOYSA-N 154.234 2.122 0 40 AEAB in-vitro CC[C@@H](C)Nc1cc(Cl)ncn1 42783872 BGOBVPIEXJLMHR-ZCFIWIBFSA-N 185.658 2.340 0 40 AEAB CC[C@H](C)C[C@@H]1CCCNC1 42784212 RXLJWPBJOMNYEM-UWVGGRQHSA-N 155.285 2.422 0 40 AEAB CCN[C@@H]1CCCCC[C@@H]1OCC 44045597 SUFXQLUEZCMVLX-MNOVXSKESA-N 185.311 2.334 0 40 AEAB CCC(CC)[C@@H]1CCNC1 51690710 UHXYYXBIULXIAA-SECBINFHSA-N 141.258 2.032 0 40 AEAB in-vitro C[C@]1(c2cccs2)C[C@H]1CO 70453204 AHNKKXRVSXWORG-CBAPKCEASA-N 168.261 2.018 0 40 AEAB O=Cc1cc(F)c(Cl)nc1Cl 71256448 PVYGHERNXKCTOM-UHFFFAOYSA-N 193.992 2.340 0 40 AEAB in-vitro COc1ccc2c(c1)C(C)(C)CN2 71484952 JYWXNYIUDFMBCL-UHFFFAOYSA-N 177.247 2.398 0 40 AEAB COC(=O)c1cc2ccncc2s1 77032217 MVOGDZBDGGEEDA-UHFFFAOYSA-N 193.227 2.083 0 40 AEAB Cc1ccccc1-n1ncc(C)c1N 77273746 JOXPDHVPIYVSGN-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB O=C1CC2C[C@H]3CC1C[C@H](C2)C3 100144242 GLVBWWGJOCTLBF-DKEVHCRPSA-N 164.248 2.402 0 40 AEAB CC1(C)[C@@H]2CC[C@@H]1C[C@H]2SC(=N)N 104379494 HPARQUVJTVLUJC-BWZBUEFSSA-N 198.335 2.438 0 40 AEAB CC[C@@H]1CC[C@H]2C[C@H]2C1=O 252516989 YPJJVHQFKKKUJI-GJMOJQLCSA-N 138.210 2.012 0 40 AEAB CCCC(=O)Nc1ccccc1 1693291 UHANVDZCDNSILX-UHFFFAOYSA-N 163.220 2.425 0 40 AEAB O=C(OCC1CC=CC1)C1CC=CC1 1728122 YZYNWYHIVYRZPW-UHFFFAOYSA-N 192.258 2.462 0 40 AEAB NC1(Cc2ccc(F)cc2)CCC1 16764306 DKEJDHXCQOULBI-UHFFFAOYSA-N 179.238 2.250 0 40 AEAB NNCc1ccc(-c2ccccc2)cc1 19167799 GCDLQAOATMBBDF-UHFFFAOYSA-N 198.269 2.317 0 40 AEAB C1CC[C@@H]2CCNC[C@@H]2CC1 21376709 VDDWAXBJERNDGR-ZJUUUORDSA-N 153.269 2.176 0 40 AEAB Cc1cc(C(=O)N2CCC2)c(C)s1 32780934 UGAMHTIUKQBQAG-UHFFFAOYSA-N 195.287 2.211 0 40 AEAB CC(=O)C1C(C)(C)C1(C)C 39115791 FDQDDHZRPQVKAZ-UHFFFAOYSA-N 140.226 2.258 0 40 AEAB in-vitro O=C(O)[C@@H]1CCc2cc(Cl)ccc21 57490114 GIXZPVPZNKQOQV-SECBINFHSA-N 196.633 2.454 0 40 AEAB in-vitro F/C=C(\F)Br 71614813 YQPBMUIOKYTYDS-UPHRSURJSA-N 142.930 2.119 0 40 AEAB CC(C)NCc1cnc(Cl)s1 72194608 SMJHBQKLFJQYMR-UHFFFAOYSA-N 190.699 2.295 0 40 AEAB CCN1CCC[C@@H]1c1ccncc1 72211023 GUERFRAWPSFXNB-LLVKDONJSA-N 176.263 2.238 0 40 AEAB CC[C@H](O)c1ccc(=S)[nH]c1C 72224827 IGYZOKOVOFEWBN-QMMMGPOBSA-N 183.276 2.496 0 40 AEAB C=CC(=O)N[C@@H]1CC[C@H](C)[C@@H](C)C1 82846627 JNJJTFGZSVSXJM-LPEHRKFASA-N 181.279 2.113 0 40 AEAB Cc1cc2cccc(C=O)c2cn1 95631059 WLUUTZGTOFMSFH-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB O=c1cc(Cl)c(C(F)(F)F)c[nH]1 95761988 IPXNCTLEINIZRR-UHFFFAOYSA-N 197.543 2.047 0 40 AEAB CC(=O)c1ccc(OC(C)C)cn1 98180749 OBBDMQLHKNVZOV-UHFFFAOYSA-N 179.219 2.071 0 40 AEAB CCC[C@@H](NN)c1cccs1 104555167 SFOZLMHPRZZYAD-SSDOTTSWSA-N 170.281 2.053 0 40 AEAB Oc1ccc2cnsc2c1 107117177 MIBMCYHOBUOZPK-UHFFFAOYSA-N 151.190 2.002 0 40 AEAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H]2CN 218263028 LOOLODWQRYYSIH-NQMVMOMDSA-N 153.269 2.017 0 40 AEAB COCc1ccnn1C1CCCC1 408716203 JZAUHBBXWAUUHE-UHFFFAOYSA-N 180.251 2.145 0 40 AEAB C[C@@H]1CCCC[C@H]1Nc1ncccn1 218470 SYOUXOZSKQYQQZ-NXEZZACHSA-N 191.278 2.467 0 40 AEAB CC[C@@]1(C)C[C@]2(CCCNC2)CCO1 518534 YGCDDSBUNPZULH-RYUDHWBXSA-N 197.322 2.335 0 40 AEAB biogenic Cc1c(C)n(C=O)c2ccccc12 3847683 DKHGDEYCBJPSQS-UHFFFAOYSA-N 173.215 2.296 0 40 AEAB CC[N+]1=C(C)S[C@H]2C=CC=C[C@H]21 4211578 MPBBVXQANLXLCB-ZJUUUORDSA-N 180.296 2.047 0 40 AEAB O=C(O)/C=C\C=C\c1ccccc1 6060163 FEIQOMCWGDNMHM-HXGSSHHBSA-N 174.199 2.341 0 40 AEAB CCC[C@H](Nc1ccccc1)C(=O)O 8702778 UTZOCZZGSVUPBG-JTQLQIEISA-N 193.246 2.352 0 40 AEAB CC1(C)CN[C@H]1c1ccccc1 20596528 QPEZEDNCUGQGIJ-JTQLQIEISA-N 161.248 2.357 0 40 AEAB in-vitro Cc1cccc2c1NC(=O)CCC2 26895535 ZUQADCMFFFRFLE-UHFFFAOYSA-N 175.231 2.270 0 40 AEAB NCCc1ccc(-c2cccnc2)cc1 31997414 GTYDNSDPDKWAOD-UHFFFAOYSA-N 198.269 2.250 0 40 AEAB CCSCc1ccccn1 38220288 DVEPQWYESXJIBN-UHFFFAOYSA-N 153.250 2.335 0 40 AEAB CCCC1(C(=O)O)CCC1 39409379 XYZNJVUTBREQQN-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB in-vitro CCOC(=O)c1cc(F)cc(OC)c1 43503566 AIUQBGJBFLIAEX-UHFFFAOYSA-N 198.193 2.011 0 40 AEAB COCC(=O)c1cc(C)cc(C)c1 43504824 GMFRKRFDBZOQFB-UHFFFAOYSA-N 178.231 2.133 0 40 AEAB C/C(=C\c1ccc(C)o1)C(=O)O 44220382 LMUZCJUYLIFWFB-AATRIKPKSA-N 166.176 2.076 0 40 AEAB C[C@@H](O)Cc1ccc(Cl)s1 53784396 CAIQWSAXTHHQQY-RXMQYKEDSA-N 176.668 2.325 0 40 AEAB in-vitro Nc1cccc(F)c1N1CCCCC1 67800696 ZFDAQBXZJUXHTO-UHFFFAOYSA-N 194.253 2.398 0 40 AEAB NCc1ccc(O)c2ccccc12 71450973 NEXBEXIEUGVLCR-UHFFFAOYSA-N 173.215 2.004 0 40 AEAB CN1CCC[C@H]1c1ccc(S)nc1 72216987 YFBDYNOXUXUTKG-VIFPVBQESA-N 194.303 2.137 0 40 AEAB CCOc1ncc([C@H](O)CC)cc1C 72222094 GGOXEQLLLOZULG-SNVBAGLBSA-N 195.262 2.232 0 40 AEAB NCC1CC(Cc2ccccc2)C1 83963760 OXYZJYQTIQAUFI-UHFFFAOYSA-N 175.275 2.214 0 40 AEAB O=C1C[C@@H]2CC[C@@]13CCC[C@@H]23 100166657 ZYUNDPQOGAZCBE-OYNCUSHFSA-N 150.221 2.156 0 40 AEAB O=C(c1ccc2c(c1)CCO2)C(F)F 157253296 CKUGLLFNLLXVHA-UHFFFAOYSA-N 198.168 2.069 0 40 AEAB FC(F)c1ccn2ccnc2c1 212314723 OQSZOZFWSDZISE-UHFFFAOYSA-N 168.146 2.272 0 40 AEAB FC(F)(F)c1n[nH]c2c1C[C@H]1C[C@H]21 220596083 ICNBSFZJCSUZES-DMTCNVIQSA-N 188.152 2.088 0 40 AEAB COC(=O)/C=C/C=C/c1ccco1 1567959 ZFFDTLBWKHZCIF-WVORFHHMSA-N 178.187 2.022 0 40 AEAB CC(=O)c1[nH]c(C)c(C)c1C 2519458 ICPNKMUCTNBGEY-UHFFFAOYSA-N 151.209 2.143 0 40 AEAB COC(=O)c1cccc(C(C)C)c1O 13779588 TZJOTDHMGVBGRS-UHFFFAOYSA-N 194.230 2.302 0 40 AEAB O=C(O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 37381140 JBZJYHGCTGBDMR-HTRCEHHLSA-N 198.168 2.153 0 40 AEAB in-vitro Cc1cccc2c1OC(F)(F)O2 39320668 XQGXAMYQIOWWOV-UHFFFAOYSA-N 172.130 2.317 0 40 AEAB CCCCNCCC1CC1 49730502 OVYFZMAOPBXHRR-UHFFFAOYSA-N 141.258 2.176 0 40 AEAB COc1ccc(F)cc1CC(C)(C)O 57490425 SWPBLQMTDWMNRX-UHFFFAOYSA-N 198.237 2.148 0 40 AEAB Cc1cccc2c1CC(C)(C)NC2 58518832 HGVVIBKWWWCIOB-UHFFFAOYSA-N 175.275 2.419 0 40 AEAB Cc1ccc(C)c(C2(CN)CC2)c1 71496943 LWCFZQCEAWXSJB-UHFFFAOYSA-N 175.275 2.294 0 40 AEAB O=C(O)CCCC1CCC1 80176360 KZXYADVJHCGXIN-UHFFFAOYSA-N 142.198 2.041 0 40 AEAB COCC(C)(C)NCc1ccccc1 95218263 MOMDLDGSAKAOOQ-UHFFFAOYSA-N 193.290 2.201 0 40 AEAB in-vitro Nc1cccc2c1[C@@H]1CC[C@H]2O1 95619000 JHILHWLHCSISQQ-BDAKNGLRSA-N 161.204 2.175 0 40 AEAB CC(C)[C@]1(C)CCC(=O)C1 95942502 QFWSDYUUEJAIPS-SECBINFHSA-N 140.226 2.402 0 40 AEAB in-vitro CC1(C)CCC(F)(CN)CC1 108284645 BYBJOIKCSZGEDO-UHFFFAOYSA-N 159.248 2.254 0 40 AEAB CC1(C)[C@H](O)[C@@H]2CC[C@@]1(C)C2 216342068 FWLIIRMKQDLQIM-MRTMQBJTSA-N 154.253 2.194 0 40 AEAB CC(C)(C)n1cccc1CCC(=O)O 217480976 XYLGUNYOVFSACA-UHFFFAOYSA-N 195.262 2.260 0 40 AEAB OCc1ccc(F)c(OCC2CC2)c1 238683842 XZGJNWXZLBVRRW-UHFFFAOYSA-N 196.221 2.107 0 40 AEAB Cn1cc(C=O)c2nc(Cl)ccc21 953106468 PVIZHNRHMOKRIL-UHFFFAOYSA-N 194.621 2.039 0 40 AEAB CC(=O)O/C(C)=C/C(C)C 1682771 AJSUZBXPHHWOHA-FNORWQNLSA-N 142.198 2.109 0 40 AEAB CCC(=O)Nc1ccccc1C 1738922 OOZZQDJPLCJMML-UHFFFAOYSA-N 163.220 2.344 0 40 AEAB CCCC[C@H](CC)COC=O 2046273 SIZYAYFVBQLSJP-VIFPVBQESA-N 158.241 2.376 0 40 AEAB Cc1ccc(/C=C\C(=O)O)s1 6812517 MHOAQQYXASUJOT-PLNGDYQASA-N 168.217 2.154 0 40 AEAB C[C@@H](CN)Oc1ccc(Cl)cc1 11946384 UCZNOIBVNALPSU-ZETCQYMHSA-N 185.654 2.066 0 40 AEAB in-vitro Cc1ccc2c(O)nc(Cl)nc2c1 26899553 VLXIWFWLHDIMKU-UHFFFAOYSA-N 194.621 2.297 0 40 AEAB CN(C)CCC(=O)C1CCCCC1 34153202 YLBQUCNUZHMKDW-UHFFFAOYSA-N 183.295 2.088 0 40 AEAB O=C(c1ccncc1)C1CCCC1 37464024 HWBBYZHHLIGOLW-UHFFFAOYSA-N 175.231 2.455 0 40 AEAB CC[C@@H](C(=O)O)c1cccc(F)c1 41201956 HXPVKUCKAWQZLV-SECBINFHSA-N 182.194 2.404 0 40 AEAB Cc1ccc2c(c1)CNCC2(C)C 58038155 RBGFTCPAEVUWGY-UHFFFAOYSA-N 175.275 2.376 0 40 AEAB in-vitro O=Cc1ccc(Cl)c(Cl)n1 79048160 LBFWMBHWZLKQLP-UHFFFAOYSA-N 176.002 2.201 0 40 AEAB Cc1cc2c(c(C(=O)O)c1)O[C@@H](C)C2 82389010 ZNAHOTRZSNKLCL-ZETCQYMHSA-N 192.214 2.017 0 40 AEAB COc1cc(C)c(Cl)cc1CO 82529977 RELCISHVAMZXLW-UHFFFAOYSA-N 186.638 2.149 0 40 AEAB C[C@@H](F)c1cccc(CN)c1 85391708 YXENIUDSOGNBJR-SSDOTTSWSA-N 153.200 2.176 0 40 AEAB Cc1ccc(COC[C@@H](C)N)cc1C 89262644 HYJUBBLRKGOODK-LLVKDONJSA-N 193.290 2.167 0 40 AEAB CCOC(=O)c1nc(Cl)ccc1C 91301508 FLORFKFQJFFNKX-UHFFFAOYSA-N 199.637 2.220 0 40 AEAB COc1ccc2onc(C)c2c1 91302276 CXVWRMVSDDIOCG-UHFFFAOYSA-N 163.176 2.145 0 40 AEAB COc1cc(C(F)(F)F)cc(C)n1 96528048 GMVJAOBOVMGRMO-UHFFFAOYSA-N 191.152 2.417 0 40 AEAB OC(Cl)=C1C=CC=C1 98177468 GLEMOYBXDXQXLF-UHFFFAOYSA-N 128.558 2.121 0 40 AEAB CCCC(=O)c1ccc[cH-]1 100047869 YFGYUKXQJKUXQI-UHFFFAOYSA-N 135.186 2.388 0 40 AEAB COC1=N[C@@H]2C=CC=C[C@H]1C(C)=C2 104278370 BCBLVHGAUUJDKB-ZJUUUORDSA-N 175.231 2.102 0 40 AEAB COC(=O)c1c(C)ccn1C(C)C 238321800 BLCPSIFCJRFEEG-UHFFFAOYSA-N 181.235 2.164 0 40 AEAB COc1c(F)ccc(N)c1Cl 575722871 VPJMQULMNCYDRU-UHFFFAOYSA-N 175.590 2.070 0 40 AEAB Cc1nsc(O[C@H](C)C2CC2)n1 585651600 FPWMGOVQZKCOIC-RXMQYKEDSA-N 184.264 2.024 0 40 AEAB O=C1CCC[C@@H]2c3ccccc3N[C@H]12 1704914 CQMLTSHTBPUSJD-SKDRFNHKSA-N 187.242 2.317 0 40 AEAB CC[C@H](C)C(O)[C@@H](C)CC 2016602 ZKXITRNXHWEQJU-YUMQZZPRSA-N 144.258 2.440 0 40 AEAB in-vitro Cc1ccc(C)c(SCC(=O)O)c1 3078594 PTOYIPIESDHKSH-UHFFFAOYSA-N 196.271 2.480 0 40 AEAB Cc1cc(C(=O)O)c(C)n1C(C)C 4206758 UUWRKNQFRGKDGI-UHFFFAOYSA-N 181.235 2.384 0 40 AEAB in-vitro CCC(=O)Nc1ccc(Cl)c(C)n1 10119494 PDVZSSXXTOUPCQ-UHFFFAOYSA-N 198.653 2.392 0 40 AEAB CC[C@H]1CC[C@@H](CC)C1=O 17147889 CIISROPQPGGRTG-OCAPTIKFSA-N 140.226 2.402 0 40 AEAB c1ccc(CNc2ccncc2)nc1 21815281 FWPHEMAPOLGJPF-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB Cc1ccc([C@@H](C)N)cc1F 21948918 LTXLBDDARARPQF-SSDOTTSWSA-N 153.200 2.154 0 40 AEAB in-vitro O=C1c2ccccc2-n2cccc21 34582323 DEFXDSGVNUQNJW-UHFFFAOYSA-N 169.183 2.022 0 40 AEAB Nc1ccnc2[nH]c3ccccc3c12 44699358 KDEXDIOVHDTJQK-UHFFFAOYSA-N 183.214 2.298 0 40 AEAB in-vitro Cc1c(F)ccc2c1CC[C@@H]2N 70452778 DKAJBSOLNUONJO-JTQLQIEISA-N 165.211 2.080 0 40 AEAB Cc1cc(F)ccc1[C@H]1C[C@H]1CO 70452837 SKSAHXJEVOUDSU-KWQFWETISA-N 180.222 2.230 0 40 AEAB C/C(=C\CN)c1cccs1 70453207 FTHGIGBFBRSKDM-QPJJXVBHSA-N 153.250 2.110 0 40 AEAB CNc1ccc(C2=NCCC2)c(C)n1 72219081 FRAUMQQUEFLQFJ-UHFFFAOYSA-N 189.262 2.015 0 40 AEAB CCC(=O)c1cnc(NC)cc1C 72223054 RIIVCALYBJPYFU-UHFFFAOYSA-N 178.235 2.024 0 40 AEAB CC(C)n1c(=O)[nH]c2ccc(F)cc21 75946288 LVHPRAYWLYMDDK-UHFFFAOYSA-N 194.209 2.050 0 40 AEAB CC(C)[C@H]1NCCc2cc(O)ccc21 83593969 LUTQVBJMBDCNNQ-GFCCVEGCSA-N 191.274 2.235 0 40 AEAB O=C(O)c1sc(Cl)cc1F 90483924 GKGLAPGATYKYPG-UHFFFAOYSA-N 180.587 2.239 0 40 AEAB O=Cc1ccc(NC2CC2)cc1 107119971 NDTAJWULHDYKRV-UHFFFAOYSA-N 161.204 2.073 0 40 AEAB C[Si](C)(C)Cn1cccc1 195758651 ONNGJEQFJKBZJD-UHFFFAOYSA-N 153.301 2.366 0 40 AEAB CCCCO[C@H]1CN[C@@H](C(C)C)C1 217854346 JUMFSQOGSNWFSI-GHMZBOCLSA-N 185.311 2.190 0 40 AEAB Fc1ccc2c(c1)[C@@]1(CCC2)CCN1 306145264 ABEQQDPDUMCMRC-GFCCVEGCSA-N 191.249 2.351 0 40 AEAB CCSc1nc(C)c2c(n1)CCC2 581197 CAJDZVDEYSIZRE-UHFFFAOYSA-N 194.303 2.386 0 40 AEAB CC(=O)[C@@H]1C[C@H]2C=C[C@@H]1CC2 1720124 QPPGEPODNBLBTG-AEJSXWLSSA-N 150.221 2.178 0 40 AEAB Cc1cc(C)cc(NCCC(=O)O)c1 3319091 PGAGGEQLCSLYEO-UHFFFAOYSA-N 193.246 2.190 0 40 AEAB in-vitro NC1(C(=O)O)CCCCCCCCC1 4202457 HETYBHVIUMMVTF-UHFFFAOYSA-N 199.294 2.293 0 40 AEAB C[C@@H]1CN=C(c2ccc(O)cc2)S1 5190508 BZEQCNXLPPWGPG-SSDOTTSWSA-N 193.271 2.274 0 40 AEAB C[C@@H]1C[C@@H]1C(=O)Nc1cccc(F)c1 12983852 IOSJNRJEZRBEIP-XCBNKYQSSA-N 193.221 2.420 0 40 AEAB Cc1cc(C)n(-c2cccc(N)c2)n1 16941757 KXRSKQVOVMVSME-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB in-vitro CC(C)C[C@H](C)n1nccc1N 19255694 FUJCCCHBIFUABO-QMMMGPOBSA-N 167.256 2.072 0 40 AEAB in-vitro CCC(=O)Cc1cccc(F)c1 32006375 RTDJVTGKCXMOPY-UHFFFAOYSA-N 166.195 2.347 0 40 AEAB C=Cc1cccc(CC(=O)OCC)c1 38246899 YVGMZICAAYTYTP-UHFFFAOYSA-N 190.242 2.435 0 40 AEAB CCCn1nccc1CNCC(C)C 69049592 FIFZCHFAYXBVIZ-UHFFFAOYSA-N 195.310 2.039 0 40 AEAB COc1cc(=O)oc2ccc(C)cc12 85390205 TVEJKMUXDYQRHA-UHFFFAOYSA-N 190.198 2.110 0 40 AEAB CCNCc1ccc(OCCF)cc1 87774237 GIORNTGMGTYVDO-UHFFFAOYSA-N 197.253 2.144 0 40 AEAB Cc1ccc(OCC(C)C)cn1 142605782 PGCRYFUWWIEPHV-UHFFFAOYSA-N 165.236 2.425 0 40 AEAB COC(=O)[C@@H]1C[C@H]1c1ccc(C)cc1 196684774 UZLFTBIQJWSGEI-WDEREUQCSA-N 190.242 2.272 0 40 AEAB OC[C@H]1CC[C@H]1c1ccccc1 217790756 XPEWLYMCTANANV-MNOVXSKESA-N 162.232 2.173 0 40 AEAB CC[C@@H](C)NC(=S)N[C@H](C)CC 2560585 QTOGVESSTRJHKB-HTQZYQBOSA-N 188.340 2.048 0 40 AEAB in-vitro C[C@H]1CO[C@@H]([C@@H]2CC=CC[C@@H]2C)O1 4536136 FAIAUYJGTRXRIK-UKKRHICBSA-N 182.263 2.350 0 40 AEAB C[C@H]1CCC[C@H](C)N1C(=S)S 4801901 CNYKJEKABIZVOX-BQBZGAKWSA-N 189.349 2.464 0 40 AEAB Cc1ccc2nc(NN)cc(C)c2c1 8414148 GJEYAJUBPCTEEU-UHFFFAOYSA-N 187.246 2.137 0 40 AEAB COc1cnccc1C(F)(F)F 19616322 HBYKGNZUBDMUPJ-UHFFFAOYSA-N 177.125 2.109 0 40 AEAB Cc1cc(C2CC2)ccc1N 44857537 LPZKXYJNQSIDLU-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB in-vitro CC(C)C[C@@H](C(=O)O)C1CC1 84328989 PSGARCCCISVQMX-MRVPVSSYSA-N 156.225 2.143 0 40 AEAB Cc1c(N)noc1-c1ccccc1 85278284 DFYYXEYQFSSWJD-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB CCCCCOC1CC(C(=O)O)C1 85400100 CQAZRWCMHHFXTN-UHFFFAOYSA-N 186.251 2.056 0 40 AEAB Cc1ncccc1NC(C)C 85711474 DDXFGNLNWOCDTL-UHFFFAOYSA-N 150.225 2.210 0 40 AEAB Cc1nc2c(c(C)c1C)CCCN2 95533185 FJDKDRDERXOPCK-UHFFFAOYSA-N 176.263 2.365 0 40 AEAB COc1cccc(-c2cc(O)no2)c1 96529642 XJEFMVOXSPNIMQ-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB CCCCCCN1C=CN(C)C1 100168977 WGVGZVWOOMIJRK-UHFFFAOYSA-N 168.284 2.243 0 40 AEAB c1ccc2c(c1)OCC1(CC1)CO2 137578655 TZBWORYUFNPNSK-UHFFFAOYSA-N 176.215 2.238 0 40 AEAB c1csc(OCC2CCC2)n1 142332146 KNTAUBHQFCPDSI-UHFFFAOYSA-N 169.249 2.322 0 40 AEAB CCC[C@@H]1CC[C@@H]2C[C@@H]2C1=O 144169190 UHIUJVJOGYJBSY-HLTSFMKQSA-N 152.237 2.402 0 40 AEAB CO[C@H](C)c1ccc(C)c(N)c1 218264534 OXVRBSAXGSJZAF-MRVPVSSYSA-N 165.236 2.285 0 40 AEAB CCCC(=O)Nc1ccccc1O 362087 KIUGSVWAFHJWDU-UHFFFAOYSA-N 179.219 2.131 0 40 AEAB Clc1ccc(C2=NCCO2)cc1 1685187 RJDGOJYDQPRINZ-UHFFFAOYSA-N 181.622 2.117 0 40 AEAB CNC(=O)[C@@H](C)c1ccccc1Cl 4105676 QTPQQZQFIAUFCH-ZETCQYMHSA-N 197.665 2.190 0 40 AEAB C[C@H](O)c1cc(-c2ccccc2)no1 8700490 WMLGQIBFOJODNM-QMMMGPOBSA-N 189.214 2.395 0 40 AEAB in-vitro O=Cc1cc2cccc(F)c2o1 39184788 IBOKEYDWBKOMNM-UHFFFAOYSA-N 164.135 2.384 0 40 AEAB Cc1ccc(C(=O)O)cc1OC(C)C 42393655 KOSHYQBHZRSYJF-UHFFFAOYSA-N 194.230 2.480 0 40 AEAB in-vitro COc1c(C)cc(C)c(OC)c1O 71404315 JSNQEIUFYOZXAY-UHFFFAOYSA-N 182.219 2.026 0 40 AEAB CCCOc1c(N)cccc1F 96379068 IRXHPDMNUYSAKA-UHFFFAOYSA-N 169.199 2.197 0 40 AEAB COc1ccc(CCC(=O)CF)cc1 98174876 UHEQNOBUDUFZDH-UHFFFAOYSA-N 196.221 2.166 0 40 AEAB CCC[C@H](C)CC(=O)CC(C)=O 101446633 NWFKJTHARDWYII-QMMMGPOBSA-N 170.252 2.361 0 40 AEAB COc1ccc([C@@H]2C[C@@H]2[C@H](C)O)cc1 108350544 UJVCTYJMLWDKTK-AXTRIDKLSA-N 192.258 2.180 0 40 AEAB Cc1ccnc([C@H](N)c2ccccc2)c1 120158 DCCWCRRRIKODRF-CYBMUJFWSA-N 198.269 2.438 0 40 AEAB O=C(C1CCCC1)N1CCCCC1 3109860 RRQPYSNMRHBLEI-UHFFFAOYSA-N 181.279 2.189 0 40 AEAB CC(=O)[C@H]1C[C@H](CCC(=O)O)C1(C)C 5632214 XVSBNFDOWQPITI-DTWKUNHWSA-N 198.262 2.103 0 40 AEAB CC(C)C(=O)Nc1ccc(N)cc1F 20157244 NWEIOHMTKOWJDC-UHFFFAOYSA-N 196.225 2.002 0 40 AEAB O=C(NCC1CC1)C1CCCCC1 32906071 YBCPYDUQWTZNAW-UHFFFAOYSA-N 181.279 2.093 0 40 AEAB O=C(O)c1sccc1C1CC1 38338201 WGKWJMSBCFTXSQ-UHFFFAOYSA-N 168.217 2.324 0 40 AEAB in-vitro Cc1cccc2c(=O)cc(C)n(C)c12 40164072 ZRBCVJDUDYQJNR-UHFFFAOYSA-N 187.242 2.155 0 40 AEAB CC(=O)OCCc1cc(F)ccc1C 95730016 HOQCHRZNNHWRNC-UHFFFAOYSA-N 196.221 2.240 0 40 AEAB Cc1cnc(C2CC2)nc1Cl 96311369 WOFOSIYESZBHMS-UHFFFAOYSA-N 168.627 2.316 0 40 AEAB CC[C@@H](O)Cc1ccc(C)s1 96543495 QZGSECBRMJFHKR-MRVPVSSYSA-N 170.277 2.370 0 40 AEAB O=C(O)[C@@H]1CC[C@@H](C(F)(F)F)C1 107459966 NYAYYEZWRSHEMJ-RFZPGFLSSA-N 182.141 2.050 0 40 AEAB in-vitro CC[C@@H]1NCCc2nc(C)sc21 218330831 JRIAXZGVBBHEFU-ZETCQYMHSA-N 182.292 2.048 0 40 AEAB Cn1ccc2cnc(Cl)cc21 253534112 ZDGOJXPQSQUEBP-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB Cc1csc(OC2CCOCC2)n1 585652007 JNWOKSIBTNHDOS-UHFFFAOYSA-N 199.275 2.009 0 40 AEAB Cc1sccc1-c1cc(N)on1 1857794323 FSSOUFDYTARSME-UHFFFAOYSA-N 180.232 2.294 0 40 AEAB C[C@H]1[C@H](c2ccccc2)[N@]1C 1857897682 MKCZABZZOZOQTK-JMJZKYOTSA-N 147.221 2.062 0 40 AEAB Cn1nc(C(F)(F)F)cc1Cl 1071903 AXVYNMMTYBGOFD-UHFFFAOYSA-N 184.548 2.092 0 40 AEAB in-vitro Cc1ccc(C(C)C)cc1OCO 1677111 MYFZBTJRHUKNDY-UHFFFAOYSA-N 180.247 2.447 0 40 AEAB CCNc1ccccc1C(=O)OCC 1850478 VKRBJLSSQUIOHL-UHFFFAOYSA-N 193.246 2.295 0 40 AEAB endogenous,in-man COc1c(C)cnc(C)c1C 5116350 LELDJUYQEMKHJH-UHFFFAOYSA-N 151.209 2.015 0 40 AEAB Cc1c(C)c2ccccc2[nH]c1=O 8649176 OITTVGIRLCPSNN-UHFFFAOYSA-N 173.215 2.145 0 40 AEAB CCCCn1cccc1C=O 9261699 GCTLJKAGFNHRNJ-UHFFFAOYSA-N 151.209 2.101 0 40 AEAB COc1ccccc1C1(N)CCCC1 11833937 KAIKVNKYTASUIO-UHFFFAOYSA-N 191.274 2.423 0 40 AEAB COc1ccc2nc(C)ccc2c1N 20446390 RLPGPPSUAUIZJR-UHFFFAOYSA-N 188.230 2.134 0 40 AEAB Fc1cc2ccccc2cn1 32299968 DTWZAGQENHHNKG-UHFFFAOYSA-N 147.152 2.374 0 40 AEAB CCN(CC)C(F)(F)N(CC)CC 34615837 IQYKTDZMKYQWRS-UHFFFAOYSA-N 194.269 2.220 0 40 AEAB C1CC[C@@H](CCOCC2CCC2)NC1 42774297 DGXRORPJISWSGC-LBPRGKRZSA-N 197.322 2.335 0 40 AEAB in-vitro C[C@@]1(c2ccc(F)cc2)C[C@@H]1C(=O)O 49807320 JACNEHLMYZUPJD-KOLCDFICSA-N 194.205 2.188 0 40 AEAB CNCCCc1cc(C)cc(C)c1 52948971 ZRCOTQTZSRNIPV-UHFFFAOYSA-N 177.291 2.455 0 40 AEAB CCSc1cccc(CN)c1 78675751 BHSXLOMVDSFFHO-UHFFFAOYSA-N 167.277 2.257 0 40 AEAB in-vitro c1ccc2c(c1)NCCN2C1CC1 83823538 JVYGMSUBNDAILS-UHFFFAOYSA-N 174.247 2.081 0 40 AEAB in-vitro CCCNC[C@@H]1CC[C@@H]1C 85632519 MBISYTDUPYJITN-IUCAKERBSA-N 141.258 2.032 0 40 AEAB Clc1ccc2c(n1)CCCN2 95763867 WVAPIDNUVVPQMC-UHFFFAOYSA-N 168.627 2.093 0 40 AEAB CC[C@@H](C)[C@@H]1CCCO1 1104484 WQQZSOKQKGZWEV-SFYZADRCSA-N 128.215 2.212 0 40 AEAB C[C@@H](Cc1ccccc1)[C@@H](C)N 1634313 JQHIKBYBXHTBMP-VHSXEESVSA-N 163.264 2.212 0 40 AEAB in-vitro CC[C@@H]1CCCCN1C(=O)OC 4918458 ZBTFSRFAJHEWDP-MRVPVSSYSA-N 171.240 2.017 0 40 AEAB CC(C)C(=O)NCc1cccs1 5906012 AHFQSAJTAQXUEL-UHFFFAOYSA-N 183.276 2.020 0 40 AEAB c1ccc2oc(Cn3ccnc3)nc2c1 32860170 SZGPGVPALOVRHB-UHFFFAOYSA-N 199.213 2.073 0 40 AEAB CC(C)(C)c1cccc(N)c1O 34345719 YYAWZRLFXBLUOQ-UHFFFAOYSA-N 165.236 2.272 0 40 AEAB in-vitro CC(C)(C)c1cccc(OCCN)c1 37428785 GFYXXMRZPCISNL-UHFFFAOYSA-N 193.290 2.322 0 40 AEAB in-vitro Cc1cccc(CC[C@@H](C)N)c1 37479265 IUZQNDMIOVOMPG-SNVBAGLBSA-N 163.264 2.275 0 40 AEAB CC(=O)c1cnc2ccsc2c1 39330686 XDOMVPLWPJTUMI-UHFFFAOYSA-N 177.228 2.499 0 40 AEAB in-vitro CC(C)(C)SC[C@H]1CCCN1 43497262 ZIMROLOYKGNBBD-MRVPVSSYSA-N 173.325 2.270 0 40 AEAB CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C 43763856 IMYZQPCYWPFTAG-NGZCFLSTSA-N 167.296 2.421 0 40 AEAB fda FC(F)Oc1ccc(Cl)nc1 60279970 GNBOJOIPODQJBW-UHFFFAOYSA-N 179.553 2.336 0 40 AEAB in-vitro Cc1nc(NC(C)(C)C)ccc1C=O 72225001 RMGVINVZCSURQJ-UHFFFAOYSA-N 192.262 2.413 0 40 AEAB Cc1cc(Cl)c2c(c1)CC(=O)N2 79368843 UYLFEJOHOXOHBA-UHFFFAOYSA-N 181.622 2.143 0 40 AEAB CC(C)CCc1cncc(N)c1 82404188 CLVWIYVXSSXVMN-UHFFFAOYSA-N 164.252 2.252 0 40 AEAB Fc1ccc2cn[nH]c2c1Cl 90413894 GTDLVNJXOBYOPP-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CC[C@@H](O)Cc1cc(C)cc(F)c1 96543557 IDMKSGFEICJPGN-LLVKDONJSA-N 182.238 2.448 0 40 AEAB CC(=O)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100708639 PNZAEYAVGJMPAY-UMNHJUIQSA-N 195.306 2.337 0 40 AEAB F[C@H]1CC=C(S)CC1 104092030 SQYNOTVRDPKNAD-YFKPBYRVSA-N 132.203 2.322 0 40 AEAB OCc1ccc2c(c1)[C@H]1C=C[C@H]2C1 104928145 AGHQXRJHVSCOGU-UWVGGRQHSA-N 172.227 2.320 0 40 AEAB C[C@H](O)c1ccc(C2CC2)o1 242425516 BMSOMWUKJCGUQS-LURJTMIESA-N 152.193 2.210 0 40 AEAB NC[C@@H]1CC12CCC(F)(F)CC2 575521079 XBKBMTHYDYEHOM-ZETCQYMHSA-N 175.222 2.161 0 40 AEAB CC(C)(C)N1CCN(C(C)(C)C)C1=O 180666 KKACSBHNOIWUNX-UHFFFAOYSA-N 198.310 2.321 0 40 AEAB Cc1ccc(N2CSCC2=O)cc1 1391014 VUTWEWRFHZLTDE-UHFFFAOYSA-N 193.271 2.032 0 40 AEAB c1ccc([C@H]2N[C@@H]2c2ccccn2)cc1 1611057 KNCKOQMZGIMLHA-CHWSQXEVSA-N 196.253 2.467 0 40 AEAB CC1(C)C[C@@]2(C)C[C@@H]1C[C@@H]2O 1640460 QNNGNRWQCQDOMF-OYNCUSHFSA-N 154.253 2.194 0 40 AEAB CCN1CCc2ccccc2C1 1646690 VFCWGXGWQPTGNQ-UHFFFAOYSA-N 161.248 2.065 0 40 AEAB CN(C)c1nc2ccccc2s1 2038133 RIHDPQKLSOXBOH-UHFFFAOYSA-N 178.260 2.362 0 40 AEAB CCOCCC(F)=C(F)F 2530850 SHZZRRYXRFZQBE-UHFFFAOYSA-N 154.131 2.491 0 40 AEAB C1CCC2(CC1)OCCCO2 3876012 LSDTWMHYCLFXBZ-UHFFFAOYSA-N 156.225 2.084 0 40 AEAB CCCC(=O)N1CCCCCC1 5217427 FHHFAXAZUFDEQE-UHFFFAOYSA-N 169.268 2.189 0 40 AEAB O=C1CCCCc2cc(O)ccc21 8672875 LCEJOJCDTXCOCR-UHFFFAOYSA-N 176.215 2.301 0 40 AEAB CC[C@@H](C)C(=O)Nc1cccc(N)c1 8703405 RZFQFLSLDPAKQS-MRVPVSSYSA-N 192.262 2.253 0 40 AEAB OC12C[C@@H]3C[C@H](C1)CC(Cl)(C3)C2 12410567 QUHCTPODJFWZRX-BQKDNTBBSA-N 186.682 2.309 0 40 AEAB CCN[C@@H](C)c1cccc(O)c1 19476232 NTFSLRLKYHBFPY-QMMMGPOBSA-N 165.236 2.063 0 40 AEAB in-vitro COCC(=O)c1c(C)cc(C)cc1C 36193589 BPCKAYGFVGQERV-UHFFFAOYSA-N 192.258 2.441 0 40 AEAB CCCCN[C@@H]1CCCC[C@@H]1OC 37198011 MCSKHMANTFPMAO-MNOVXSKESA-N 185.311 2.334 0 40 AEAB Cc1nnc(-c2cccs2)o1 38433941 GRGYJSKFTNNJCM-UHFFFAOYSA-N 166.205 2.107 0 40 AEAB CCOc1cccc2c1CCN2 39089529 NXVDHVHEJQOARI-UHFFFAOYSA-N 163.220 2.053 0 40 AEAB CN1CCC[C@H]1c1ccco1 40835745 KMVFIIBYOFOADI-QMMMGPOBSA-N 151.209 2.046 0 40 AEAB Cc1c(O)ccc2c1CCCC2=O 59698862 WBJBMZIBUAYYPG-UHFFFAOYSA-N 176.215 2.220 0 40 AEAB O=Cc1c[nH]c2cc(F)cc(F)c12 59731201 HZSRELFPJCHEQO-UHFFFAOYSA-N 181.141 2.259 0 40 AEAB CCN1C(=O)[C@@H]2C=CC=C3C=CC=C1[C@@H]32 76555299 NBGLXLSYTQCGCS-PWSUYJOCSA-N 199.253 2.031 0 40 AEAB CSc1cccc(F)c1CN 86476625 OZQJRMFUOXDIOS-UHFFFAOYSA-N 171.240 2.006 0 40 AEAB in-vitro CC(=O)CC(=O)c1c(F)cccc1F 101819183 RBDFSMWKJKGOGH-UHFFFAOYSA-N 198.168 2.127 0 40 AEAB Cc1nc(CO)c2ccccc2c1C 114287197 XOCUKNVXHDLCIO-UHFFFAOYSA-N 187.242 2.344 0 40 AEAB C[C@H](Oc1ncc(Cl)cn1)C1CC1 585652328 XIWCLLJKBHFSPZ-LURJTMIESA-N 198.653 2.307 0 40 AEAB Cc1ccc(N[C@H]2CC23CCC3)nn1 721178982 WTKNVKRSDNYYOF-VIFPVBQESA-N 189.262 2.140 0 40 AEAB CCNC(=O)c1cc2ccccc2o1 549958 CWXDMDKIJFVDLT-UHFFFAOYSA-N 189.214 2.183 0 40 AEAB CC1(C)OC(=O)[C@H](c2ccccc2)O1 1670374 JKKLKPFEVGIRGI-VIFPVBQESA-N 192.214 2.037 0 40 AEAB biogenic,in-vitro O=C(c1ccc(O)cc1)c1ccccn1 2010371 ADNZLHSXIAPURS-UHFFFAOYSA-N 199.209 2.018 0 40 AEAB Cc1cc(Nc2ccccc2)[nH]n1 4864498 AFMSYOHKVDOEFY-UHFFFAOYSA-N 173.219 2.462 0 40 AEAB CC[C@H](C)C(=O)NC1CCCC1 5665065 VXTNEKVTUBPXOT-QMMMGPOBSA-N 169.268 2.091 0 40 AEAB C[C@H]1C[C@H]1C(=O)Nc1ccccc1F 12986641 PTVDUAQCIPTYKM-JGVFFNPUSA-N 193.221 2.420 0 40 AEAB CCNCc1c(F)cccc1F 19485931 OZMQDJXVZMXMAG-UHFFFAOYSA-N 171.190 2.074 0 40 AEAB in-vitro O=C1CCCOc2cc(F)ccc21 34338436 MZXMTGIFAONJNH-UHFFFAOYSA-N 180.178 2.181 0 40 AEAB in-vitro CCCOC(=O)c1ccccc1OC 35101578 RKNMLBOVBRNMFX-UHFFFAOYSA-N 194.230 2.262 0 40 AEAB C[C@H]1C[C@@H]1c1ccc(C(=O)O)o1 36893274 PZVUYARJEJLOEQ-WDSKDSINSA-N 166.176 2.101 0 40 AEAB in-vitro CC[C@H](NC1CCC(O)CC1)C(C)C 37201867 VVPRHPPWXUUGTH-MCIGGMRASA-N 199.338 2.314 0 40 AEAB c1ccc(Nc2ccncn2)cc1 39233308 JLVLBDODYLEYOY-UHFFFAOYSA-N 171.203 2.220 0 40 AEAB Sc1nc2c(s1)CCCC2 39242786 AIOFFKHESNBMFU-UHFFFAOYSA-N 171.290 2.311 0 40 AEAB in-vitro O=Cc1nc2ccccc2nc1Cl 39273597 BLMMXMOMXZQXNR-UHFFFAOYSA-N 192.605 2.096 0 40 AEAB CCSC(=O)c1ccccc1O 39275686 QUGBRUUSZSTZHQ-UHFFFAOYSA-N 182.244 2.286 0 40 AEAB N[C@H]1CCCC[C@@H]1Nc1ccccc1 39643023 UWISRGCDRULEQO-RYUDHWBXSA-N 190.290 2.368 0 40 AEAB O[C@@H]1CCCCC[C@@H]1N1CCCCC1 40488482 MBQOZOVWEOSXAT-NWDGAFQWSA-N 197.322 2.166 0 40 AEAB O[C@H](c1ccco1)C1CCC1 72209788 MNVOAVGACMCLON-VIFPVBQESA-N 152.193 2.113 0 40 AEAB CC(=O)c1cc(Cl)cc(C)n1 79052345 NLXINSLPJMHYKN-UHFFFAOYSA-N 169.611 2.246 0 40 AEAB N[C@H](c1ccsc1)c1ccccn1 83450950 OLMREPPHGOTEEZ-SNVBAGLBSA-N 190.271 2.191 0 40 AEAB Clc1ccc2c(c1)CNCC21CC1 91368582 DVIJCNPXZCOCDA-UHFFFAOYSA-N 193.677 2.475 0 40 AEAB Fc1ccc(Cl)c2c1CCN2 212501918 CTSGKGLNOMXRGT-UHFFFAOYSA-N 171.602 2.447 0 40 AEAB Cc1cc(Cl)c(Cl)c(=O)n1C 217588302 DOTNNOHEINNRMB-UHFFFAOYSA-N 192.045 2.001 0 40 AEAB CCC[C@H]1N[C@@H](C)Cc2[nH]ccc21 223708965 CQTIAZSJZGLNHF-WCBMZHEXSA-N 178.279 2.390 0 40 AEAB O=C(c1ccc2c(n1)CCC2)C1CC1 252479714 BKSLGTFKNZRCGS-UHFFFAOYSA-N 187.242 2.163 0 40 AEAB CN(C)CC/C(O)=C1/C=C[CH]S1 1560411761 VEMZCPBNUVEFQJ-UHFFFAOYSA-N 184.284 2.172 0 40 AEAB Cc1occc1C(=O)NC(C)(C)C 2740720 UDAFRPMSHPXPSQ-UHFFFAOYSA-N 181.235 2.116 0 40 AEAB COc1ccc(C)cc1[C@@H](C)N 3705329 BIWQIGJYBOPFLL-MRVPVSSYSA-N 165.236 2.023 0 40 AEAB in-vitro CC(=O)[C@@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 3846086 LOPUYORVLDMMJK-ZMLRMANQSA-N 198.306 2.399 0 40 AEAB CC1(C)[C@H]2CC[C@@]13CC(=O)O[C@@H]3C2 4428271 FJRJQACZNTVQCN-RNSXUZJQSA-N 180.247 2.128 0 40 AEAB CC(=O)NCCCCc1ccccc1 5383080 ZHWPTBJQTJMPJA-UHFFFAOYSA-N 191.274 2.145 0 40 AEAB CC[C@@H](C)Oc1cccc(N)c1 12403775 NREYCUBBWJAKLJ-MRVPVSSYSA-N 165.236 2.446 0 40 AEAB in-vitro COc1cccc([C@@H]2C[C@@H]2[C@@H](C)N)c1 20392285 XCWKUMHYYMEJEJ-FXAINCCUSA-N 191.274 2.146 0 40 AEAB N[C@@H]1C[C@@H]1c1ccc(OC(F)F)cc1 37381574 SMNZDNYMLPJBCK-RKDXNWHRSA-N 199.200 2.103 0 40 AEAB COc1cccc(C2(N)CCC2)c1 40907701 PPKMJRHXTNEBGP-UHFFFAOYSA-N 177.247 2.033 0 40 AEAB in-vitro CCOc1ccc2c(c1)[C@H](N)CC2 42405057 OBOXJVBCBSBVRP-LLVKDONJSA-N 177.247 2.031 0 40 AEAB CC(C)[C@H]1CCCNCC1 68591899 PERQRFSWSFUTEO-VIFPVBQESA-N 141.258 2.032 0 40 AEAB in-vitro Cc1c(F)cccc1[C@@H]1C[C@H]1CN 70452855 OCDCOLFENCXMLB-WCBMZHEXSA-N 179.238 2.196 0 40 AEAB O=C1C[C@H]2CC[C@H]3CC[C@@H]1[C@@H]32 71785805 XEVIFVDDUHEJAP-ODHVRURNSA-N 150.221 2.012 0 40 AEAB CCNCC[C@H]1CCCC[C@H]1OC 85396483 WRGMGPCSFCUSTQ-GHMZBOCLSA-N 185.311 2.191 0 40 AEAB Cc1cc(F)c(O)c2cccnc12 85399672 GQTIQPDSLAITQY-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB COC(=O)c1cc(C)cc(F)c1F 104463157 OALYFSVHRMRVMZ-UHFFFAOYSA-N 186.157 2.060 0 40 AEAB Cc1nc2c(Cl)ncnc2s1 107172886 DHNBGVDKUJUKJR-UHFFFAOYSA-N 185.639 2.048 0 40 AEAB Fc1cc(C(F)(F)F)cc(F)n1 145821795 XARXFSMGFLTPED-UHFFFAOYSA-N 183.079 2.379 0 40 AEAB CN(C)C(C)(C)[C@H](O)c1ccccc1 1608709 ILIOXXBOCPQOCG-LLVKDONJSA-N 193.290 2.060 0 40 AEAB C[C@H](O)CO[C@H](C)c1ccccc1 1729711 SGIMSNMXCMANKD-VHSXEESVSA-N 180.247 2.145 0 40 AEAB FC(F)(F)C(F)(F)c1c[nH]cn1 13230019 FBQFEOJPKJMEAG-UHFFFAOYSA-N 186.083 2.064 0 40 AEAB COC[C@@H](C)N[C@H](C)c1ccccc1 19904514 HHFZWXFMMPLCHM-GHMZBOCLSA-N 193.290 2.372 0 40 AEAB Nc1nc2ccccc2n1CC1CC1 20586056 WWFYTACYBRMYFI-UHFFFAOYSA-N 187.246 2.029 0 40 AEAB CCOC(=O)c1ccc(C(=O)CC)o1 31893716 QMMJLCJVPHXEJQ-UHFFFAOYSA-N 196.202 2.049 0 40 AEAB N[C@H]1C[C@H]1c1ccc(Cl)cc1 32006484 VQLXPSANRSPTEZ-IUCAKERBSA-N 167.639 2.155 0 40 AEAB in-vitro O=C(O)c1ncoc1C1CCCCC1 41206935 XXTUSICQEKPFES-UHFFFAOYSA-N 195.218 2.421 0 40 AEAB COc1c(F)cc(F)cc1C(C)=O 43502058 SHMIQUZXNXLLFU-UHFFFAOYSA-N 186.157 2.176 0 40 AEAB CC[C@@H](O)Cc1cc(C)ccc1OC 50706387 GVDSUTPHBPPMCW-LLVKDONJSA-N 194.274 2.317 0 40 AEAB Cc1cc2cc(C(=O)O)[nH]c2cc1F 66054642 VVELWWVPBQYYNW-UHFFFAOYSA-N 193.177 2.314 0 40 AEAB CNC[C@@H]1C[C@H]1c1cccc(F)c1C 70452859 QDRDXYHZHXLWGU-GXSJLCMTSA-N 193.265 2.457 0 40 AEAB CC[C@H](N)c1ccc(NC2CC2)nc1 72225704 XFUSVOXSZWLDBT-JTQLQIEISA-N 191.278 2.066 0 40 AEAB C[C@@H]1CCc2cc(N)ccc2N1 90397607 COFHVMXNLAGVTB-SSDOTTSWSA-N 162.236 2.015 0 40 AEAB in-vitro CCO/C(N)=C1\C=Nc2ccccc21 100325919 IMDXKKHOQAEESN-PKNBQFBNSA-N 188.230 2.066 0 40 AEAB Fc1cc(F)c(Cl)nc1F 196118729 PWTRXUDYIUGKCV-UHFFFAOYSA-N 167.517 2.152 0 40 AEAB CCCC[C@H]1C[C@H](OC(C)C)CN1 217855893 HTJGPNSRBQDNTF-QWRGUYRKSA-N 185.311 2.332 0 40 AEAB Cc1ncc(-c2ccccc2)c(N)n1 331360 NALFBJRAALRSNV-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB in-vitro CC[C@@H](C)CC[C@@H](C)O 2003099 FYMBAYNKBWGEIK-HTQZYQBOSA-N 130.231 2.194 0 40 AEAB in-vitro CCCC[C@@](CC)(CN)CCCN 2557984 NDXNCTAJOQSKIO-LLVKDONJSA-N 186.343 2.271 0 40 AEAB CCOC(=O)Nc1cccc(OC)c1 5473200 KJSMPCZQKVMOLF-UHFFFAOYSA-N 195.218 2.264 0 40 AEAB N[C@@H]1COc2ccc3ccccc3c2C1 34180417 VYEQPXFVMANMEE-JTQLQIEISA-N 199.253 2.102 0 40 AEAB Cc1nc(N)cc2ccccc12 34552807 LXCFBXJAERRYNS-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB COc1ccc([C@@H]2CN[C@@H](C)C2)cc1 68576666 QVGZCXWSVLIGDZ-ONGXEEELSA-N 191.274 2.161 0 40 AEAB in-vitro CC(C)(C)Nc1nccc(Cl)n1 90495118 ADONIPLUBLXNJF-UHFFFAOYSA-N 185.658 2.340 0 40 AEAB Cc1cc(OC(C)(C)C)ncc1C=O 91368538 XQCKYEVVMKJYQY-UHFFFAOYSA-N 193.246 2.380 0 40 AEAB Nc1cccc(OCC(F)F)c1F 169800920 MPYBKEORVGEQFF-UHFFFAOYSA-N 191.152 2.052 0 40 AEAB O[C@H]1CC[C@@H]1Nc1ccccc1Cl 575456145 HDRVGTCOQFBUQR-UWVGGRQHSA-N 197.665 2.275 0 40 AEAB O=Cc1cc2c(Cl)cncc2[nH]1 953106437 XUPOAJNDZQJAIN-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CN(C)Cc1ccccc1Cl 332448 MZKKJAOOPDDXQQ-UHFFFAOYSA-N 169.655 2.402 0 40 AEAB COc1ccc(/C=C/[S@](C)=O)cc1 335238 WDOZDHFJFZRTKW-SBDDDAINSA-N 196.271 2.044 0 40 AEAB COc1ccc(C[C@@H](C)[C@@H](C)O)cc1 1656080 BCPWQCRAQGOZHO-NXEZZACHSA-N 194.274 2.255 0 40 AEAB CCC(=O)Cc1ccc(N(C)C)cc1 1672066 HOAQBWWLVLFEBV-UHFFFAOYSA-N 191.274 2.274 0 40 AEAB CC1=C[C@@H]2CC[C@H]1C2 1721661 HTENSGOZPYEMCG-YUMQZZPRSA-N 108.184 2.363 0 40 AEAB Cc1ccc(NCCCCO)cc1C 2132392 NDWXIMPEMFEDEB-UHFFFAOYSA-N 193.290 2.488 0 40 AEAB CCCSc1ncccc1C(=O)O 2169163 CSMDLVRDBYKTAH-UHFFFAOYSA-N 197.259 2.282 0 40 AEAB in-vitro COc1cccc(O[C@H](C)C(C)=O)c1 3134305 VMULZYSJWXVFKN-SECBINFHSA-N 194.230 2.052 0 40 AEAB CCCCCn1ccnc1 26724701 UPYVYJSWGZMBOU-UHFFFAOYSA-N 138.214 2.073 0 40 AEAB CCCCCCNCc1ccnn1C 36901237 QHBISFCJGYQKKW-UHFFFAOYSA-N 195.310 2.090 0 40 AEAB CC[C@@H](C)c1noc(N)c1C 36937140 GTMPHBGQAMVSEI-RXMQYKEDSA-N 154.213 2.079 0 40 AEAB CCCC(CCC)N[C@@H]1CCN(C)C1 42544747 PLHSVMWJUGVAMI-GFCCVEGCSA-N 198.354 2.249 0 40 AEAB CC(C)CC[C@@H]1CCCNC1 42784216 YAHGEJCICHJXKP-JTQLQIEISA-N 155.285 2.422 0 40 AEAB in-vitro Cc1cc(C)cc([C@@H]2C[C@@H]2N)c1 43393043 RCCRLSSOEZSPAI-QWRGUYRKSA-N 161.248 2.118 0 40 AEAB CC(C)COc1ccc(C=O)c(O)c1 72219713 YRSLMSPVRAPPQX-UHFFFAOYSA-N 194.230 2.240 0 40 AEAB c1cc(OC[C@H]2CCCCO2)ccn1 72312098 BIJDPDKLXCHLOC-LLVKDONJSA-N 193.246 2.030 0 40 AEAB in-vitro NCC1(c2ccc(Cl)c(F)c2)CC1 82912238 ZOSGRDFRTANNCC-UHFFFAOYSA-N 199.656 2.469 0 40 AEAB Cc1ccccc1[C@@H](F)C(=O)O 83823279 YKQDYGQMTVILLC-MRVPVSSYSA-N 168.167 2.090 0 40 AEAB CC12CCC(=O)C3[C@H]1CCC[C@H]32 104082920 WZWKOSUBBYZLDJ-YJTAMFCSSA-N 164.248 2.402 0 40 AEAB C[C@@H](NN)c1cccc(Cl)c1F 104570097 ZIVKZLQLVJRQIG-RXMQYKEDSA-N 188.633 2.003 0 40 AEAB Cc1cnc(CC2CCC2)o1 252492771 MVUWZNSHMVKZAT-UHFFFAOYSA-N 151.209 2.326 0 40 AEAB ON=Cc1ccc(F)cc1Cl 256080770 NUGXRILUPQIOBK-UHFFFAOYSA-N 173.574 2.287 0 40 AEAB Cc1cnc(O[C@@H]2CCC[C@H]2F)nc1 1776009494 QHXSOKSYYVMZKI-RKDXNWHRSA-N 196.225 2.054 0 40 AEAB C[C@H]1C[C@@H](OCCO)CC(C)(C)C1 1562410 LXCLHHUGNSIGJH-VHSXEESVSA-N 186.295 2.210 0 40 AEAB CC[C@H]1c2ccccc2CC[C@@H]1O 4759044 MZXUEGCVKCBYAR-JQWIXIFHSA-N 176.259 2.487 0 40 AEAB C[C@@H]1[C@H](c2ccccc2)OCN1C 5496860 POZQVPIDBKNJTK-MWLCHTKSSA-N 177.247 2.036 0 40 AEAB Cc1cc(N)ccc1N1CCCC1 5931894 HXGBHCCAZHQXQV-UHFFFAOYSA-N 176.263 2.177 0 40 AEAB in-vitro COc1ccccc1SC(C)=O 32179497 UGYOFXSIYVNMOM-UHFFFAOYSA-N 182.244 2.334 0 40 AEAB Cc1cc2sc(N)nc2s1 32209378 ATPFNGXOEOASDV-UHFFFAOYSA-N 170.262 2.248 0 40 AEAB Cc1cc(F)cc(N(C)C)c1 34154194 GJMIRUHEYAFYJQ-UHFFFAOYSA-N 153.200 2.200 0 40 AEAB Fc1ccccc1NC1CCOCC1 36304033 ADXJWDSIRAVTBS-UHFFFAOYSA-N 195.237 2.417 0 40 AEAB C[C@H]1CCc2cccnc2C1 39238183 QXBSOZVQPKHCHD-QMMMGPOBSA-N 147.221 2.206 0 40 AEAB Cc1cnc(Cl)c(Cl)n1 39318489 IMCQXCPTQKOHCY-UHFFFAOYSA-N 163.007 2.092 0 40 AEAB in-vitro CC(=O)c1cccn1-c1ccccn1 44029926 TZBXDCGFPZVQHN-UHFFFAOYSA-N 186.214 2.075 0 40 AEAB C[C@@H]1SCCN[C@@H]1c1ccccc1 68575714 YLKRSWDSQCVVGY-ONGXEEELSA-N 193.315 2.453 0 40 AEAB in-vitro Nc1ccc2nc3ccccn3c2c1 95923183 HYGAHBMNSQAQQV-UHFFFAOYSA-N 183.214 2.070 0 40 AEAB CC[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711043 IWJVUZPUZFFRDB-LDYMZIIASA-N 178.279 2.342 0 40 AEAB Fc1c(Cl)ccc2[nH]cnc12 238559076 SGCAVQNXPZBTAF-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB S=C(S)Nc1ccccc1 1652188 SUSXWKRWORPGPG-UHFFFAOYSA-N 169.274 2.313 0 40 AEAB C/C=C/C(=O)OC1CCCC1 1693584 WDNCEPPQUKCFBL-GORDUTHDSA-N 154.209 2.048 0 40 AEAB COc1ccccc1NC(C)=S 5283818 SAMGHJALQCEJDY-UHFFFAOYSA-N 181.260 2.454 0 40 AEAB CC(C)c1n[nH]c(=S)n1C1CC1 12505074 RRGUIKMATRQJJC-UHFFFAOYSA-N 183.280 2.399 0 40 AEAB in-vitro O=C1CCC[C@H]2C[C@@H]2CC1 18745010 UDHNUIAVTOMCDR-YUMQZZPRSA-N 138.210 2.156 0 40 AEAB CC[C@@H](O)c1ccc(F)c(F)c1 36156246 YODCHFWWRFXLGD-SECBINFHSA-N 172.174 2.408 0 40 AEAB CC(C)C[C@@H](N)c1ccncc1 37466436 WZKXOTOXKAZUIA-SNVBAGLBSA-N 164.252 2.128 0 40 AEAB Clc1cnc2c(n1)CCCC2 66349195 OEWAJIAOXWOCTJ-UHFFFAOYSA-N 168.627 2.009 0 40 AEAB in-vitro O=C(O)C1C[C@@H]2CCCC[C@H]2C1 75556883 XJRGQKRVTRCMKT-YUMQZZPRSA-N 168.236 2.287 0 40 AEAB C[C@@H]1[C@@H](N)C[C@@H]1c1ccccc1 78210749 XQANGUZDPFHVLC-LSJOCFKGSA-N 161.248 2.137 0 40 AEAB CC1(C)[C@@H]2C[C@@H]1CC=C2C(=O)O 100085346 XPHVDOXZJRTIMV-POYBYMJQSA-N 166.220 2.063 0 40 AEAB in-vitro OC12C([C@H]3CC[C@H]1C3)[C@@H]1CC[C@@H]2C1 101037632 WNXBMIWAJUGGSN-VDUKMOIZSA-N 178.275 2.194 0 40 AEAB NCc1cc(Cl)c2ccccc2n1 167654118 BZIZWZLHUHQSKX-UHFFFAOYSA-N 192.649 2.347 0 40 AEAB F[C@@H]1CCC[C@@H]1Nc1nccs1 585385930 LETVUIGJZVFTDI-RQJHMYQMSA-N 186.255 2.446 0 40 AEAB C=CC(=O)Nc1ccc(Cl)cc1 1561525 JEPAGMKWFWQECH-UHFFFAOYSA-N 181.622 2.465 0 40 AEAB in-vitro C[C@@H]1CO[C@](C)(Cc2ccccc2)O1 1566530 UWMOKVJOXOJKIX-PWSUYJOCSA-N 192.258 2.381 0 40 AEAB N=C(N)Cc1ccc2ccccc2c1 2015614 LHYUMRWJTVKTPD-UHFFFAOYSA-N 184.242 2.318 0 40 AEAB FC(F)(F)[C@@H]1CNc2ncccc21 32914957 XBAYNABCHREZEZ-ZCFIWIBFSA-N 188.152 2.153 0 40 AEAB CCOC(=O)c1ccc(F)c(C)c1 43503582 WKQSXJMUQXYURR-UHFFFAOYSA-N 182.194 2.311 0 40 AEAB N[C@@H]1CCC[C@H]1c1ccc(F)cc1 60714053 SBIOJANZHQTSRP-WDEREUQCSA-N 179.238 2.421 0 40 AEAB Cc1nc(S)ccc1[C@@H]1CCCN1 72218362 UVFDSUALQSITEZ-VIFPVBQESA-N 194.303 2.103 0 40 AEAB CCCNc1cc(C)c([C@@H](C)O)cn1 72223207 MNKBSZZNEACKBZ-SECBINFHSA-N 194.278 2.265 0 40 AEAB O=C(O)C1(C(F)F)CCCCC1 95942429 SJBBIXFGRIPQOY-UHFFFAOYSA-N 178.178 2.287 0 40 AEAB C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)O)C1 101398310 RTRWVORBUYECTG-IWSPIJDZSA-N 186.251 2.055 0 40 AEAB in-vitro CC[C@H](O)c1ccc(N)cc1Cl 306970937 RLHWGZSGKZXWDG-VIFPVBQESA-N 185.654 2.366 0 40 AEAB N#Cc1ncc(-c2cccs2)o1 390828760 UBZJYMVRWYCHCC-UHFFFAOYSA-N 176.200 2.275 0 40 AEAB CCCC(=O)Nc1cccnc1Cl 363816 UYVCKWSCSBBXER-UHFFFAOYSA-N 198.653 2.474 0 40 AEAB CC(=O)[C@H](C)Oc1ccc(F)cc1 1400485 VHXVWRYLKQWAKQ-QMMMGPOBSA-N 182.194 2.182 0 40 AEAB CC[C@@]1(C)Cc2ccccc2C(=O)N1 3899887 QREIIJPDXSESQE-LBPRGKRZSA-N 189.258 2.141 0 40 AEAB C[C@@H](O)c1c[nH]c2ccccc12 9915793 UHVJRCGECUWUJB-SSDOTTSWSA-N 161.204 2.221 0 40 AEAB CCCCO[C@H]1CC(=O)C1(C)C 32151282 KMPAHCHXLPFRLX-VIFPVBQESA-N 170.252 2.171 0 40 AEAB in-vitro CC(C)(C)n1ncc2c1CCCC2=O 36456178 VXMCBKOUWMIZAV-UHFFFAOYSA-N 192.262 2.157 0 40 AEAB Cc1cc(F)c2[nH]c(C)cc(=O)c2c1 37412944 ZYJCNELWLOLROO-UHFFFAOYSA-N 191.205 2.284 0 40 AEAB C=CSC(F)(F)F 39648020 HIJAZWASVSEKNA-UHFFFAOYSA-N 128.118 2.383 0 40 AEAB Cc1cc(CN2CCCC[C@@H]2C)no1 39985825 OXNZQDHNVHQVQX-VIFPVBQESA-N 194.278 2.357 0 40 AEAB CCN[C@H]1CCCC[C@H]1OC(C)C 49894737 WRVDPTUDYRXYNW-WDEREUQCSA-N 185.311 2.332 0 40 AEAB NC[C@H]1CCc2cc(Cl)ccc21 58519960 KPEVHKNJPRPKIB-MRVPVSSYSA-N 181.666 2.329 0 40 AEAB in-vitro CC(C)(N)c1c(F)cccc1F 69758928 IEAISUOMWHQOAC-UHFFFAOYSA-N 171.190 2.159 0 40 AEAB CC(C)[C@@H](N)c1cccc(C(=O)O)c1 75854117 VMNWHFNLCWAJAY-SNVBAGLBSA-N 193.246 2.041 0 40 AEAB O=Cc1csc2cccnc12 82320932 PCQRBOLKGFLGJO-UHFFFAOYSA-N 163.201 2.109 0 40 AEAB NCc1cccn1-c1ccc(F)cc1 82636384 BIKLPHHTISXBJC-UHFFFAOYSA-N 190.221 2.075 0 40 AEAB Cc1ccncc1C1CC1 90411460 QBBNWNGOSDSUCO-UHFFFAOYSA-N 133.194 2.267 0 40 AEAB Fc1ccc2c(c1)SCCNC2 224675474 ZFMQCHDFAGUQII-UHFFFAOYSA-N 183.251 2.021 0 40 AEAB CNC[C@H](C)c1ccccc1OC 1706404 UEFYTJOXDDAYAC-VIFPVBQESA-N 179.263 2.018 0 40 AEAB CC1=C(C)N2CCCN=C2S1 3771437 AOVVINKGDKDBHG-UHFFFAOYSA-N 168.265 2.046 0 40 AEAB C[C@H]1CCO[C@@H]([C@H]2CC=CCC2)O1 4530950 ZDSGJKVTZYQEGZ-GARJFASQSA-N 182.263 2.494 0 40 AEAB CC(C)Oc1ccc([C@@H](C)N)cc1 4992623 QDLPHPPYMUBDRB-SECBINFHSA-N 179.263 2.494 0 40 AEAB in-vitro CC(C)C(=O)N1[C@H](C)CCC[C@H]1C 5528066 FHNBPJXOTXWUMB-NXEZZACHSA-N 183.295 2.432 0 40 AEAB CC(C)[C@H](C)NCC(F)(F)F 19512108 NKHZHDBLXGUHAA-LURJTMIESA-N 169.190 2.183 0 40 AEAB in-vitro CC(C)N[C@@H](C)c1ccccn1 19880551 DGWRPERORGRFLG-VIFPVBQESA-N 164.252 2.141 0 40 AEAB Cc1ccc(NCCC(N)=S)cc1 20283553 CFOGRYQPLKEQCN-UHFFFAOYSA-N 194.303 2.083 0 40 AEAB in-vitro Cc1cc(F)c2c(c1)CCCN2 22222584 YALAGFGALCWJBV-UHFFFAOYSA-N 165.211 2.492 0 40 AEAB in-vitro COc1ccc(Cl)c2c1CCC2=O 39212499 GPMBKEXYPRPZEL-UHFFFAOYSA-N 196.633 2.478 0 40 AEAB Cc1ccc(C)c([C@@H]2C[C@H]2C(=O)O)c1 49670058 ROCCQLQIKAVDGO-WDEREUQCSA-N 190.242 2.492 0 40 AEAB Cc1ccccc1[C@]1(C)C[C@H]1CN 54588070 WEJVLJHDNQSLPU-CMPLNLGQSA-N 175.275 2.231 0 40 AEAB CNCCCc1cccc(F)c1C 70452861 GANCWJQZMYWBDA-UHFFFAOYSA-N 181.254 2.286 0 40 AEAB C[C@H](F)COc1ccc(N)cc1 79890139 AMZUJBUZWRPZCU-ZETCQYMHSA-N 169.199 2.006 0 40 AEAB OC[C@@H]1CC[C@H]1c1ccccc1 217790683 XPEWLYMCTANANV-QWRGUYRKSA-N 162.232 2.173 0 40 AEAB CCC1=N[C@H](C)Cc2[nH]ccc21 223707577 IODJNSKGBFQLHG-SSDOTTSWSA-N 162.236 2.158 0 40 AEAB CC(=O)Nc1cncc2ccccc12 343520 CFQMDLDIGUMYQV-UHFFFAOYSA-N 186.214 2.193 0 40 AEAB c1ccc2oc(-c3cnoc3)nc2c1 1503053 IORNTDDDEKXSNQ-UHFFFAOYSA-N 186.170 2.483 0 40 AEAB CC[C@@H](C)N(C(C)=O)[C@H](C)CC 1600502 MCDKWCMKCJAFSZ-RKDXNWHRSA-N 171.284 2.432 0 40 AEAB CCC[N+]1=C[C@@H]2CCC[C@H](C2)C1 1615089 FWZIFIMYAVNTPT-GHMZBOCLSA-N 166.288 2.300 0 40 AEAB COc1ccccc1O[C@@H](C)C(C)=O 1662577 DBTYWRAXNNPPMV-VIFPVBQESA-N 194.230 2.052 0 40 AEAB CCC[C@@H](C)C(=O)CC 2034149 MVLRILUUXLBENA-SSDOTTSWSA-N 128.215 2.402 0 40 AEAB CCOC(C[C@@H](C)OCC)OCC 2166443 MDIBXLWYZGZAKL-SECBINFHSA-N 190.283 2.201 0 40 AEAB O=C1CCc2c(O)ccc(Cl)c21 2386551 CCIZYBHXXRGZKM-UHFFFAOYSA-N 182.606 2.175 0 40 AEAB Cc1cc(C(=O)NC(C)C)c(C)o1 2763871 SWAJZABCDMREPF-UHFFFAOYSA-N 181.235 2.035 0 40 AEAB CC[C@H](C)[C@@H]1CCCCN1 3734455 CGPFWODSWBWMPM-IUCAKERBSA-N 141.258 2.175 0 40 AEAB in-vitro O=C([C@H]1CC=CCC1)N1CCCCC1 5133798 FFHOWNJPAGBREV-NSHDSACASA-N 193.290 2.355 0 40 AEAB CCC[C@H]1CCCCO1 5842914 YHQBBDKFBJYMPJ-QMMMGPOBSA-N 128.215 2.356 0 40 AEAB O=C(Nc1ccc(F)cc1F)C1CC1 6329796 ASTJOJUIHIPBDX-UHFFFAOYSA-N 197.184 2.313 0 40 AEAB Cc1cccc2c1OCCC[C@@H]2N 19408226 XFIFZTLECJDWER-JTQLQIEISA-N 177.247 2.167 0 40 AEAB C[C@@H](N)c1ccc(OCC2CC2)cc1 19873049 FYMNFSMFSVCRJW-SECBINFHSA-N 191.274 2.495 0 40 AEAB Cc1ccc(NCCC(=O)O)c(C)c1 20231989 XBIJEMZZXRYNNR-UHFFFAOYSA-N 193.246 2.190 0 40 AEAB OC/C=C/c1ccccc1Cl 21997377 VSDGYZONTQWZIN-HWKANZROSA-N 168.623 2.346 0 40 AEAB in-vitro CC(C)OC(=O)Nc1cccc(O)c1 22016023 RDJINQKTEPNHJP-UHFFFAOYSA-N 195.218 2.349 0 40 AEAB COc1cc(C)c(CO)c(C)c1C 22062390 VMSYOJIGAZHOLW-UHFFFAOYSA-N 180.247 2.113 0 40 AEAB in-vitro Clc1cncc([C@@H]2CCCN2)c1 34179855 YEMCOBNEQWNDEO-VIFPVBQESA-N 182.654 2.160 0 40 AEAB in-vitro CC[C@H](C)n1cccc1C(=O)O 35431414 GVYWEABLYCLRPY-ZETCQYMHSA-N 167.208 2.157 0 40 AEAB Cc1ccccc1SCCN 37665579 KDKGUNGYIFBNPP-UHFFFAOYSA-N 167.277 2.046 0 40 AEAB Fc1cccc([C@@H]2CCCN2)c1F 40442607 CROKRZDCSQGVQW-VIFPVBQESA-N 183.201 2.389 0 40 AEAB O=C(O)C[C@H]1C[C@H]1c1ccccc1 41199477 XOZFZEMSIZMNAD-ZJUUUORDSA-N 176.215 2.265 0 40 AEAB O=C(NCC1CC1)Oc1ccccc1 70225584 TUOGAYJQSBOBDM-UHFFFAOYSA-N 191.230 2.185 0 40 AEAB in-vitro Cn1cc(C(C)(C)C)cc1C=O 78404837 MPJRCTFGKRJFLW-UHFFFAOYSA-N 165.236 2.135 0 40 AEAB CC1(C)CCC(=O)[C@@H]2C[C@@H]21 84325386 ABUIFBOQTQEYLB-RQJHMYQMSA-N 138.210 2.012 0 40 AEAB C1=CCC(c2nc3cccnc3[nH]2)=C1 98074346 FRINDVJGJBLLIT-UHFFFAOYSA-N 183.214 2.301 0 40 AEAB CC1(C)[C@@H]2CC=C(CCO)[C@@H]1C2 100031823 ROKSAUSPJGWCSM-ZJUUUORDSA-N 166.264 2.361 0 40 AEAB endogenous,in-man C[C@]12CO[C@H]3C[C@@H]1CC[C@@]32C 136703483 YYHDKTIFENWCAS-XKNYDFJKSA-N 152.237 2.212 0 40 AEAB Cc1ccnc(Cl)c1[C@@H](C)N 225780086 MAWKEBJGNHQICV-ZCFIWIBFSA-N 170.643 2.063 0 40 AEAB NC1(Cc2ccc(Cl)nc2)CCC1 1857781599 KJDOKUWABVBKJY-UHFFFAOYSA-N 196.681 2.159 0 40 AEAB CCCN(CCC)C(=O)C(C)C 1566618 XYEFHKQZJINXJE-UHFFFAOYSA-N 171.284 2.291 0 40 AEAB O=P1(c2ccccc2)CC=CC1 1665727 MRIPLOHUFFCPDX-UHFFFAOYSA-N 178.171 2.245 0 40 AEAB Cc1cc2c(nc1C)nc(Cl)n2C 6255677 IRAHVDKVSPHQQD-UHFFFAOYSA-N 195.653 2.239 0 40 AEAB in-vitro CCNC(=O)c1cc(C)c(CC)s1 32668086 JBMAKSZOVXJFSB-UHFFFAOYSA-N 197.303 2.369 0 40 AEAB CC(C)C[C@H](O)c1ccccn1 37464649 QRULRYIURNCGOW-JTQLQIEISA-N 165.236 2.161 0 40 AEAB in-vitro O[C@H]1CCC[C@H]1Oc1cccc(F)c1 37695826 NMRAJBFDUFYELZ-WDEREUQCSA-N 196.221 2.118 0 40 AEAB CC[C@@H](C)c1csc(N)n1 37745301 UZWADJYISZVARR-RXMQYKEDSA-N 156.254 2.239 0 40 AEAB in-vitro CCNc1cccc(Cl)n1 42783838 AOQBIRDOCWHWQU-UHFFFAOYSA-N 156.616 2.167 0 40 AEAB N[C@@H](c1ccccc1F)C(F)(F)F 72191393 OFKUROIPPDLIJP-ZETCQYMHSA-N 193.143 2.388 0 40 AEAB Clc1ccnc(C2CCC2)n1 72191783 OOKJZCLTXFGENX-UHFFFAOYSA-N 168.627 2.398 0 40 AEAB C=Cc1ccc(OC)nc1C 72224031 BYNHCCXFDPJYAD-UHFFFAOYSA-N 149.193 2.042 0 40 AEAB Cc1nc(NC2CC2)ccc1[C@@H](C)O 72224852 RBQUZODCAICYNZ-MRVPVSSYSA-N 192.262 2.018 0 40 AEAB COC(=O)c1csc(C(C)C)n1 82046584 UYSSLFVYXVTXCD-UHFFFAOYSA-N 185.248 2.053 0 40 AEAB Nc1ccc(Cl)cc1-c1ccn[nH]1 82893720 SFFHRYSDGAQNIA-UHFFFAOYSA-N 193.637 2.312 0 40 AEAB O=Cc1ccc2ccc(F)c(F)c2n1 91301914 WVSIGANJBYYEBZ-UHFFFAOYSA-N 193.152 2.326 0 40 AEAB COc1cc2cnccc2cc1F 95643120 UKSBEGUPFICXCI-UHFFFAOYSA-N 177.178 2.383 0 40 AEAB Cc1cc(C(=O)O)c(C2CC2)o1 873737 JCAOXOSJMZMNRM-UHFFFAOYSA-N 166.176 2.164 0 40 AEAB CCOC(OCC)c1ccc(O)cc1 1593037 UPSVFEYCTSLUOB-UHFFFAOYSA-N 196.246 2.464 0 40 AEAB C/C(=C/c1ccccc1)C(=O)O 1593844 XNCRUNXWPDJHGV-FPLPWBNLSA-N 162.188 2.175 0 40 AEAB CC(=O)OC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C 1721660 RCYQKGMUTZWWEY-CDEVMZEPSA-N 182.263 2.232 0 40 AEAB C[C@@H]1CN[C@@H](c2ccccc2F)C1 3704331 HMNRMNSUXLYVTH-GZMMTYOYSA-N 179.238 2.496 0 40 AEAB in-vitro CCC(=O)NC1CCCCCC1 5416862 KAIUIWQRPAKXBG-UHFFFAOYSA-N 169.268 2.235 0 40 AEAB C1=C[C@@H]2CCC[C@@H]2C1 8100909 KEHFJHPSOFFXBO-SFYZADRCSA-N 108.184 2.363 0 40 AEAB in-vitro COc1ccc(C)cc1[C@H](C)C(=O)O 19726368 WGFKUQSJXUEQSQ-QMMMGPOBSA-N 194.230 2.192 0 40 AEAB CCN(CC)c1ccc(N)cc1C 34283618 NXVHEHXRZVQDCR-UHFFFAOYSA-N 178.279 2.423 0 40 AEAB CC(C)Cc1ncc(C(=O)O)s1 34975453 XWZVASZLGOMVOE-UHFFFAOYSA-N 185.248 2.040 0 40 AEAB COCC(=O)c1cc(C)ccc1C 36180348 WJTJSXUPLPNRMZ-UHFFFAOYSA-N 178.231 2.133 0 40 AEAB O=Cc1ccc(C(F)F)cc1 36419786 UMZKSQJPDSRGJG-UHFFFAOYSA-N 156.131 2.437 0 40 AEAB in-vitro CC[C@@H](N)C1Cc2ccccc2C1 38853569 FPLRSVLVTJHGOC-GFCCVEGCSA-N 175.275 2.139 0 40 AEAB Cc1ccc(-c2cnc(N)o2)cc1 41198826 JRHYJRMNHZTGPA-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB Cc1ccc(F)cc1CC1OCCO1 43214473 XAKHQJHKTTYRFP-UHFFFAOYSA-N 196.221 2.050 0 40 AEAB Cc1ccccc1NN=N 80177754 XDAOHSWNTUSNAB-UHFFFAOYSA-N 135.170 2.353 0 40 AEAB Cc1c[nH]c2ccc(N)cc12 81915559 CCRZMXSIOMQDCU-UHFFFAOYSA-N 146.193 2.059 0 40 AEAB in-vitro COCc1nc2c(C)cccc2[nH]1 82821728 PLXSQRYEHFRZBG-UHFFFAOYSA-N 176.219 2.018 0 40 AEAB C[C@@H](O)Cc1ccc(F)c(Cl)c1 96543431 NJKRSDSCSLFOPB-ZCFIWIBFSA-N 188.629 2.402 0 40 AEAB Cc1c(F)cccc1C[C@@H](C)O 96543476 VOUQYSGDRXAEBO-SSDOTTSWSA-N 168.211 2.057 0 40 AEAB Cc1cccc2c1[C@@H](N)CCC2 107159662 JJPWZYSXFHCIHW-JTQLQIEISA-N 161.248 2.331 0 40 AEAB CC1(C)CC(=O)Nc2cc(O)ccc21 167041314 AICSSMKCSJXOOC-UHFFFAOYSA-N 191.230 2.012 0 40 AEAB CNCC1C[C@H]2CC[C@@H](C1)C2 217695361 UGXKZVCLOJMIDQ-ULKQDVFKSA-N 153.269 2.032 0 40 AEAB Cc1cn(C2CCCC2)cn1 224923065 QRYIFPHUOXMJTQ-UHFFFAOYSA-N 150.225 2.307 0 40 AEAB CCOC(=O)[C@@H](C)Oc1ccccc1 1459088 IQNBTWADYKHANG-SECBINFHSA-N 194.230 2.017 0 40 AEAB CCOc1nc(SCC)ncc1C 1711366 JKTJWSUGLMKENN-UHFFFAOYSA-N 198.291 2.296 0 40 AEAB CC/C=C(\C)C[C@@H](C)O 1765761 PSRJBUWKUWPUQJ-WVXIBAHESA-N 128.215 2.114 0 40 AEAB CC[C@H]1O[C@@H](C)CC(C)(C)O1 1871744 YSZNCAJEVNDWIO-YUMQZZPRSA-N 158.241 2.327 0 40 AEAB CCCCCC[C@H](NC(C)=O)C(C)=O 2029968 QBKBMQOMSIXZBS-NSHDSACASA-N 199.294 2.051 0 40 AEAB in-vitro Cc1cc(C(F)F)nc(S)n1 2505975 FJPRPNXINAOUPC-UHFFFAOYSA-N 176.191 2.011 0 40 AEAB Cc1cc(C(=O)O)cc(C)c1C 2556283 OWBVULKHVZHYPN-UHFFFAOYSA-N 164.204 2.310 0 40 AEAB C[C@H]1CCc2cccc(O)c2N1 3886832 PDEJYMBYUUOXQA-ZETCQYMHSA-N 163.220 2.139 0 40 AEAB in-vitro CC(C)=CCC/C(C)=C\C(N)=O 4990829 JJYIOZSRKCDLFJ-CLFYSBASSA-N 167.252 2.164 0 40 AEAB CCn1cc(NCc2ccco2)cn1 20351716 OLAXGRSERHRSSH-UHFFFAOYSA-N 191.234 2.108 0 40 AEAB CCC(=O)c1ccccc1C(=O)OC 32202360 PJVVSYKDAYJZCV-UHFFFAOYSA-N 192.214 2.066 0 40 AEAB Cc1cc(NCC(C)C)nc(C)n1 37498416 VWMQNBSOCPVOIJ-UHFFFAOYSA-N 179.267 2.161 0 40 AEAB Cc1cccc([C@@H]2C[C@H]2CN)c1 41167678 PDGGJTWTUULHJG-QWRGUYRKSA-N 161.248 2.057 0 40 AEAB CC(C)N(CCNC1CCC1)C(C)C 44479875 BVDJHXAWHQBYML-UHFFFAOYSA-N 198.354 2.247 0 40 AEAB CCOc1ccc(-c2cn[nH]c2)cc1 49806261 NOFLYZACSIIQFF-UHFFFAOYSA-N 188.230 2.475 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1ccccc1 62713815 PLLJUHLZXFKICU-JMJZKYOTSA-N 162.232 2.171 0 40 AEAB Oc1cc(-c2ccc(F)c(F)c2)no1 71976585 FCXBNELIOQYRIX-UHFFFAOYSA-N 197.140 2.325 0 40 AEAB C=Cc1ccc(OCC)nc1C 72224183 SOGHGZFVTSLONQ-UHFFFAOYSA-N 163.220 2.432 0 40 AEAB CCNc1cc(Cl)ccc1N 96373365 DPIMZVPJYAILNU-UHFFFAOYSA-N 170.643 2.354 0 40 AEAB CC(=O)N1CCc2c(Cl)cccc21 165458219 PRQBPDDBVHPKIP-UHFFFAOYSA-N 195.649 2.249 0 40 AEAB C=Cc1cc(C(C)=O)ccc1CO 238141331 SYDLRJPWOAZARY-UHFFFAOYSA-N 176.215 2.025 0 40 AEAB CC(C)(C)c1ccc2o[nH]c(=O)c2c1 306832800 MXYPMCZZYDAVJG-UHFFFAOYSA-N 191.230 2.419 0 40 AEAB CC(=O)OC[C@H](C)Cc1ccccc1 1628465 REIIUUVNECGOHA-SNVBAGLBSA-N 192.258 2.428 0 40 AEAB CCCNC(=O)c1cccc(C)c1 1692093 YRZQOYDLUVZCMU-UHFFFAOYSA-N 177.247 2.135 0 40 AEAB CC[C@@H](O)Cc1ccc(C)cc1 32006309 FYGLQZUWRNFUKW-LLVKDONJSA-N 164.248 2.308 0 40 AEAB in-vitro Cc1cccc(-c2c(C)n[nH]c2N)c1 32919530 TWWJNNUSSCINBQ-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB in-vitro C[C@H](c1ccccc1)n1ccnc1 35143434 ZXIUPWHIKAQKOG-SNVBAGLBSA-N 172.231 2.492 0 40 AEAB CC(C)(C)CNCCN1CCCCC1 49575031 VEEZYYGRAFXPAK-UHFFFAOYSA-N 198.354 2.108 0 40 AEAB N[C@H]1CC[C@H](c2ccc(F)cc2)C1 58519358 UPLDSIAYBNJSTF-ONGXEEELSA-N 179.238 2.421 0 40 AEAB COc1cccc(C(=O)OC(C)C)c1 62170330 CQEYWEHHTUHLEE-UHFFFAOYSA-N 194.230 2.260 0 40 AEAB COc1cccc(-c2cc(O)on2)c1 71976565 HCDKSTOQGXBADX-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB Cc1cc(C)c2c(N)noc2c1 72209024 UZTMFDOUMOTFJG-UHFFFAOYSA-N 162.192 2.027 0 40 AEAB Cc1nccc(F)c1Br 95761948 CBIQZOKERJMGQE-UHFFFAOYSA-N 190.015 2.292 0 40 AEAB in-vitro Cc1ccc(C(=O)O)c(C(F)F)n1 96529425 CTXVJGPSGOBEHX-UHFFFAOYSA-N 187.145 2.026 0 40 AEAB Cc1cc2oc(O)cc(=O)c2cc1C 100878045 UYGJBSWNQQSYJI-UHFFFAOYSA-N 190.198 2.115 0 40 AEAB FC1(F)[C@](F)(Cl)[C@]1(F)Cl 118233204 WORCSMLDSVYWTB-XIXRPRMCSA-N 182.931 2.445 0 40 AEAB CC[C@@H](CF)NC(=O)OC(C)(C)C 575447608 GPDDUUAPRWIQLG-ZETCQYMHSA-N 191.246 2.259 0 40 AEAB CC[C@H](C)[C@H](C)C(C)=O 1680229 YGXOERUAAWTDEV-BQBZGAKWSA-N 128.215 2.258 0 40 AEAB CCCN(CCC)CC1CCNCC1 11953460 UXEOZGXNVOLGPW-UHFFFAOYSA-N 198.354 2.108 0 40 AEAB CC[C@@H](C)n1ccc(C)n1 12396628 NTAJPPAJQLYKBR-MRVPVSSYSA-N 138.214 2.163 0 40 AEAB O[C@H](Cc1ccccc1)C1CC1 32006122 CJFLOXYDQAYJDR-LLVKDONJSA-N 162.232 2.000 0 40 AEAB Cc1ccc([C@H]2CNC[C@@H](C)O2)cc1 32008417 HPWKEMXFKJMAMD-ZYHUDNBSSA-N 191.274 2.044 0 40 AEAB Cc1cc(N)c2cccnc2c1 33610731 UVZREUINHSHHQE-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB CC(C)N(C)c1cccc(N)c1 36720265 CDKCLVKWNDKZFM-UHFFFAOYSA-N 164.252 2.113 0 40 AEAB in-vitro CCCCC[C@H](C)N[C@H]1CCN(C)C1 42545154 JKYFTBWCBXJSBG-RYUDHWBXSA-N 198.354 2.249 0 40 AEAB Cc1cc2c(C)ccnc2[nH]1 44712643 HLFQATHWIJGRIJ-UHFFFAOYSA-N 146.193 2.180 0 40 AEAB in-vitro CCNc1nc2ccccc2n1CC 75416422 RLVGXHDNPXGORM-UHFFFAOYSA-N 189.262 2.488 0 40 AEAB Cc1cccc2cc(O)cnc12 79019749 QKGIFAKVYMNTHS-UHFFFAOYSA-N 159.188 2.249 0 40 AEAB in-vitro CCCCCNCc1cn(C)nc1C 125921249 UJOUFJZRTWMKNR-UHFFFAOYSA-N 195.310 2.008 0 40 AEAB CC(C)c1nc(-c2ccncc2)no1 143219897 NEXNYAHYXMTMIT-UHFFFAOYSA-N 189.218 2.255 0 40 AEAB COc1ccc(/C=C(\C)[N+](=O)[O-])cc1 12363909 XQGFRDLMKKKSAH-BQYQJAHWSA-N 193.202 2.333 0 40 AEAB in-vitro CCCCCc1cc(=O)[nH]c(=S)[nH]1 13597337 YUDZFWQDUVWCMU-UHFFFAOYSA-N 198.291 2.165 0 40 AEAB CC(C)Oc1ccc(CN)cc1F 20470087 FRQFQUTWKWQNET-UHFFFAOYSA-N 183.226 2.072 0 40 AEAB CC(=O)c1c[nH]c(-c2ccccc2)n1 22000877 ZGCXXRSIQVDAMF-UHFFFAOYSA-N 186.214 2.279 0 40 AEAB CC(C)C[C@H](N)[C@@H](O)c1cccs1 32009797 WCWGGHDZPYNFMJ-WCBMZHEXSA-N 199.319 2.155 0 40 AEAB in-vitro COc1cncc(C(F)(F)F)c1 34382037 FWMPCZHJJWTOIP-UHFFFAOYSA-N 177.125 2.109 0 40 AEAB CCCC1CCC(NC[C@H](C)O)CC1 35112501 WOGGZJPMHAHBHL-UNXYVOJBSA-N 199.338 2.316 0 40 AEAB NC[C@@H]1CCCO[C@@H]1c1ccccc1 38342001 PFCSXYMDUSDGAZ-NWDGAFQWSA-N 191.274 2.113 0 40 AEAB in-vitro CCCC12CC(C(=O)O)(C1)C2 39066375 AGOSTYZIUXCVOX-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB CNc1noc2ccc(C)cc12 60051138 LQPVOVQMDGCYCY-UHFFFAOYSA-N 162.192 2.178 0 40 AEAB FC(F)[C@@]1(F)C=CC(F)(F)O1 68591013 BSAHOECCAIKUGF-SCSAIBSYSA-N 174.068 2.097 0 40 AEAB CC(C)CCC[C@H](C)CN 75529316 HWDRGAFTIGABCW-VIFPVBQESA-N 143.274 2.408 0 40 AEAB Cc1cc(F)c2ncccc2c1O 85399717 LLAUHNTUHXDZKV-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB COC(=O)[C@@H]1[C@H]2CCC=CCC[C@H]21 100546446 FAFSGOKBSYIHAD-MYJAWHEDSA-N 180.247 2.152 0 40 AEAB CCOc1cc(C)cc(C)c1N 223778006 GIHDSPOIQGNTKS-UHFFFAOYSA-N 165.236 2.284 0 40 AEAB CC[C@H](C)[C@@H]1CCCC[C@H]1NN 253380209 FDSRJXWHIOLHDG-LPEHRKFASA-N 170.300 2.055 0 40 AEAB Oc1ccccc1NCC(F)F 1083811694 FCPGUKNDSDGIJG-UHFFFAOYSA-N 173.162 2.069 0 40 AEAB CC(C)Cn1c(=O)oc2ccccc21 73759 JVCMKAWTEGNDCK-UHFFFAOYSA-N 191.230 2.251 0 40 AEAB Cc1ccc(C(=O)N(C)C)cc1C 288417 ONWMZLSEOHDFNV-UHFFFAOYSA-N 177.247 2.005 0 40 AEAB CCCCCCC(C)(C)NC(N)=O 1587885 CAFAJXJNVURQRO-UHFFFAOYSA-N 186.299 2.404 0 40 AEAB CCCOC[C@H](O)c1ccccc1 1688010 MOIIMLOKLBXYSV-NSHDSACASA-N 180.247 2.147 0 40 AEAB N#CNc1ccc(Cl)cc1 2577553 GKFFFNUVYUGXEW-UHFFFAOYSA-N 152.584 2.233 0 40 AEAB in-vitro CC(C)C(=O)N1CCc2ccccc21 3200141 DVSSNMHDNWXSFK-UHFFFAOYSA-N 189.258 2.232 0 40 AEAB COc1cc2c(cc1N)CCCC2 4004501 SQHFUZXUDPRJLI-UHFFFAOYSA-N 177.247 2.156 0 40 AEAB CCC[C@@H](C)CNC1CCC(O)CC1 20089579 MLBGRZRRQIRMIF-VOMCLLRMSA-N 199.338 2.316 0 40 AEAB Clc1cncc(NC2CCCC2)n1 24993455 LBQDAQLQAZKFRN-UHFFFAOYSA-N 197.669 2.485 0 40 AEAB in-vitro OCc1ccnc(-c2ccccc2)c1 35326151 LAJBPNOPUTXYJY-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB Cc1ccc(C=O)c(F)c1C 39062242 QMKVFIGNFHWOKU-UHFFFAOYSA-N 152.168 2.255 0 40 AEAB CCO[C@H](CN)c1ccc(Cl)cc1 42947898 OYCSTWZOWPYJHE-SNVBAGLBSA-N 199.681 2.376 0 40 AEAB COC(=O)c1ccsc1Cl 47202564 GVIPSISZNQFLRF-UHFFFAOYSA-N 176.624 2.188 0 40 AEAB F/C(Cl)=C\Cl 66322058 LWDGFGTYBDRKHU-UPHRSURJSA-N 114.934 2.232 0 40 AEAB in-vitro N[C@H]1CCCc2cccc(F)c21 75835059 QGWMJANWWZBAKE-VIFPVBQESA-N 165.211 2.162 0 40 AEAB C[C@H](F)COc1ccccc1 81971508 YXSPLDZGKWOKEG-QMMMGPOBSA-N 154.184 2.423 0 40 AEAB CC1CC(NC(=O)OC(C)(C)C)C1 95836112 MZFVJIQOSJMEJX-UHFFFAOYSA-N 185.267 2.310 0 40 AEAB COc1cc(F)c2cc[nH]c2c1 96306923 OHOWCCZJSQCSEZ-UHFFFAOYSA-N 165.167 2.316 0 40 AEAB in-vitro Cc1nc(N)cc2cccc(F)c12 199808591 JRLAZVNJRFSDMT-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB Cc1ccnc(-n2cccc2)c1 1519971 IYQKSFDFSHYLNT-UHFFFAOYSA-N 158.204 2.181 0 40 AEAB C[C@H]1[C@H]2C[C@H](C[C@@H]2O)C1(C)C 1635156 ZNJAOWQZASKQNE-KDXUFGMBSA-N 154.253 2.049 0 40 AEAB CC(=O)N(c1ccccc1)C(C)C 1687345 SWDCCXMLXSTSCC-UHFFFAOYSA-N 177.247 2.448 0 40 AEAB COc1cc(C)c(C)cc1[C@@H](C)N 3705392 VCXFBOJZDAKFFE-SECBINFHSA-N 179.263 2.332 0 40 AEAB c1ccc(OC[C@@H]2CCCO2)cc1 4429857 LUHHWJOKWWYGBY-NSHDSACASA-N 178.231 2.244 0 40 AEAB CC(C)(C)CC(=O)Nc1ccncc1 4675743 XVSIERAKGGMEJZ-UHFFFAOYSA-N 192.262 2.456 0 40 AEAB Cc1cc(=O)[nH]c2cc(Cl)ccc12 8667247 AMAMIEIWDWLEKT-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB Oc1cccc(C2CC2)c1 16947214 VLLXOHZPGOGGGA-UHFFFAOYSA-N 134.178 2.270 0 40 AEAB in-vitro CC(C)c1ccc([C@H](C)NN)cc1 19279723 VOZUGUPFSWBRIG-VIFPVBQESA-N 178.279 2.334 0 40 AEAB COCCCN[C@@H]1CCCC[C@H]1C 20142176 YBADUSYXZKORGT-GHMZBOCLSA-N 185.311 2.191 0 40 AEAB Cc1cc(N2CCCC2)c(C)cc1N 22121932 NFOHRMRFJHBLGC-UHFFFAOYSA-N 190.290 2.486 0 40 AEAB NC[C@H]1C[C@@H]1c1ccc(F)c(F)c1 40951683 TYTVBWPXIREWOF-HTQZYQBOSA-N 183.201 2.027 0 40 AEAB Cc1cc(C)cc([C@@H]2C[C@@H]2C(=O)O)c1 43393033 OPSVNKCRAMVFEI-QWRGUYRKSA-N 190.242 2.492 0 40 AEAB CCCC[C@H](CC)[C@H](N)CC(=O)O 44214959 LESNRLIARDEOEF-DTWKUNHWSA-N 187.283 2.005 0 40 AEAB COc1ccc2scnc2c1 45238183 PNJKZDLZKILFNF-UHFFFAOYSA-N 165.217 2.305 0 40 AEAB in-vitro O=Cc1cc(-c2ccccc2F)[nH]n1 50478818 PQNABEBPXOMEAP-UHFFFAOYSA-N 190.177 2.028 0 40 AEAB N=C(N)c1ccc(-c2ccccc2)cn1 71186707 ZWYZCIBWXUIESW-UHFFFAOYSA-N 197.241 2.033 0 40 AEAB in-vitro Cc1nc(NC2CC2)ccc1[C@H](C)O 72224853 RBQUZODCAICYNZ-QMMMGPOBSA-N 192.262 2.018 0 40 AEAB O=C(O)c1nccc2cc(F)ccc12 74273679 FBTAZJOMYWXIER-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB CCC(CC)n1nc(C)cc1C(=O)O 82385808 VDMCXBCWNUWDEW-UHFFFAOYSA-N 196.250 2.251 0 40 AEAB in-vitro Cc1ccc(-c2ccno2)c(O)c1 82868403 LMZUCZAYCGCYNB-UHFFFAOYSA-N 175.187 2.356 0 40 AEAB CC(C)(C)c1ccnc(C=O)c1 88189943 CKNDWLWHZWBDGR-UHFFFAOYSA-N 163.220 2.192 0 40 AEAB Nc1cc(Cl)nc(OCC2CC2)c1 91364259 FEHROUNSFSODMV-UHFFFAOYSA-N 198.653 2.106 0 40 AEAB CC(C)CC1CC2(CNC2)C1 96509242 XNYLWVHZDNYGTD-UHFFFAOYSA-N 153.269 2.032 0 40 AEAB COc1cc(C(=O)O)cc2ccoc12 108268502 DCZLTBXYLNKCHO-UHFFFAOYSA-N 192.170 2.140 0 40 AEAB CC1(C)C2CCC1(CO)CC2 141445501 IXBIZIOXHQMYSZ-UHFFFAOYSA-N 154.253 2.195 0 40 AEAB O=C1CCc2ccc(F)c(F)c2C1 4203558 BSARDSDOUMFBNL-UHFFFAOYSA-N 182.169 2.023 0 40 AEAB C[C@@H]1CCN[C@@H](c2cccn2C)CC1 4218645 PBOFPZWAILWPJL-WDEREUQCSA-N 192.306 2.476 0 40 AEAB in-vitro CC(=O)OC1=CCCCC1 4684321 DRJNNZMCOCQJGI-UHFFFAOYSA-N 140.182 2.007 0 40 AEAB in-vitro Nc1cc(N)c2ccccc2c1 5162829 PKXSNWGPLBAAJQ-UHFFFAOYSA-N 158.204 2.004 0 40 AEAB CCn1c(CN)cc2cc(C)ccc21 9239722 WUVXKQOMTAMZJE-UHFFFAOYSA-N 188.274 2.428 0 40 AEAB O=C1c2ccccc2CC[C@H]1F 33961466 LUGDFJYIDIDZRJ-SECBINFHSA-N 164.179 2.154 0 40 AEAB CCCC1(C(C)=O)CC1 39068215 BYFMEKPOPJLSBD-UHFFFAOYSA-N 126.199 2.156 0 40 AEAB CCC(CC)CCCN 44279486 PBRXWVWVEZDPSE-UHFFFAOYSA-N 129.247 2.162 0 40 AEAB CC(C)(Cc1cccc(F)c1)C(=O)O 49804133 TXNCWQHEDGNFOG-UHFFFAOYSA-N 196.221 2.479 0 40 AEAB CC1=NC(C)(C)C[C@@H]2CC[C@@H](O)[C@@H]12 61965906 VYWRHLTWKXDAGS-AEJSXWLSSA-N 181.279 2.017 0 40 AEAB O=C(O)c1cc2ccc(F)cc2o1 82396814 GWBDBIRTRPIXJV-UHFFFAOYSA-N 180.134 2.270 0 40 AEAB O=C(O)C(F)(F)[C@@H]1CCC[C@H](F)C1 219875436 OAYVGSBFGNIIKJ-RITPCOANSA-N 196.168 2.235 0 40 AEAB CCCCCOCC 1555811 VDMXPMYSWFDBJB-UHFFFAOYSA-N 116.204 2.213 0 40 AEAB CNCc1ccc([C@H]2C[C@H]2C)o1 4219169 MYVUMGMKLHZXHI-APPZFPTMSA-N 165.236 2.122 0 40 AEAB in-vitro C[C@H]1OC(=O)c2cc3ccccc3nc21 5082437 FHIMOJUGNBKSDZ-SSDOTTSWSA-N 199.209 2.466 0 40 AEAB Nc1c[nH]c2ccccc2c1=S 19926718 YJBLTYRYUXKJLE-UHFFFAOYSA-N 176.244 2.480 0 40 AEAB COc1ccc([C@H]2C[C@H]2[C@@H](C)N)cc1 20391965 JPCICFQEDATLIX-JFUSQASVSA-N 191.274 2.146 0 40 AEAB CC(C)C(=O)Oc1ccc(C=O)cc1 26441901 OMUMEEXBNHJTLD-UHFFFAOYSA-N 192.214 2.061 0 40 AEAB C=CC(=O)Nc1cc(C)ccc1F 36334307 ABUGDMFBFQHAIP-UHFFFAOYSA-N 179.194 2.259 0 40 AEAB O[C@@H]1CCC[C@@H]1Cc1ccccc1 43015257 OWWHRTUEIUFQKM-VXGBXAGGSA-N 176.259 2.390 0 40 AEAB in-vitro Nc1ccc([C@H]2CCCCN2)cc1 44135455 KPGZVNSUMRWAHL-LLVKDONJSA-N 176.263 2.083 0 40 AEAB Cc1cnccc1[C@H]1CCCCN1 72219526 QFOJJUVROIASLT-LLVKDONJSA-N 176.263 2.205 0 40 AEAB CCCn1nc(C2CCC2)cc1N 96525732 GFMZBBXYZSTVBT-UHFFFAOYSA-N 179.267 2.143 0 40 AEAB C[C@@H]1CC(=O)[C@@H]2C[C@@H]1C2(C)C 104262161 QKGNSWNKNMFYRE-CSMHCCOUSA-N 152.237 2.258 0 40 AEAB Cc1ccccc1-c1cnc(N)o1 199793694 ATWCGGDTTPWITQ-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB O=C(c1cccc(Cl)n1)C1CC1 242581754 OELJREGHLHAFIT-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB Cc1cccc(O[C@H]2CCSC2)n1 585654792 LZYNEWWBEGBYFW-VIFPVBQESA-N 195.287 2.274 0 40 AEAB Clc1cc(Cl)c2ncnn2c1 888084586 CIWWPYGQGCRZDI-UHFFFAOYSA-N 188.017 2.036 0 40 AEAB O=C(O)c1ccc2cccnc2c1F 1911925649 UGBLVUCGCOQKGU-UHFFFAOYSA-N 191.161 2.072 0 40 AEAB Cc1cc(C)c(O)c(-c2cc[nH]n2)c1 4243062 UGVJBLJONNYBHH-UHFFFAOYSA-N 188.230 2.399 0 40 AEAB CC(=O)N[C@@H]1CCC[C@@H]2CCCC[C@@H]21 5046651 KNYLCEJDMWBEMQ-SDDRHHMPSA-N 195.306 2.481 0 40 AEAB CC1=CC(=S)NC(C)(C)C1 5305972 NJKRTLFEHHYNQK-UHFFFAOYSA-N 155.266 2.032 0 40 AEAB C[C@H]1CN(C)[C@@H](C)c2cc[nH]c21 13468146 WVTOBSCFCZZSOE-YUMQZZPRSA-N 164.252 2.125 0 40 AEAB CC(=O)O[C@@H]1CCC=CCCC1 18028753 QWGXPNSOYZOCHH-SNVBAGLBSA-N 168.236 2.438 0 40 AEAB COc1cccc(CNCC2CC2)c1 19884615 FQSWYNHNVHVTHY-UHFFFAOYSA-N 191.274 2.195 0 40 AEAB C[C@H](N)[C@@H]1C[C@@H]1c1ccsc1 20594607 OKWLSGLYGFANEW-CNUIFLNQSA-N 167.277 2.199 0 40 AEAB O=c1[nH]ccc2c(Cl)cccc12 33358953 GICPXUYMHMNYAJ-UHFFFAOYSA-N 179.606 2.182 0 40 AEAB N[C@H]1CC[C@@H](c2ccccc2)C1 33826166 ZNMXRCDHEJJIIK-MNOVXSKESA-N 161.248 2.281 0 40 AEAB C=CC(=O)Nc1cc(F)ccc1F 36334213 FNWMADGMORIOSY-UHFFFAOYSA-N 183.157 2.089 0 40 AEAB CC[C@@H](NC1CCC(O)CC1)C(C)C 37201869 VVPRHPPWXUUGTH-HTAVTVPLSA-N 199.338 2.314 0 40 AEAB CCc1cnc(Br)s1 44121823 GTUCNDIOXDOBPC-UHFFFAOYSA-N 192.081 2.468 0 40 AEAB in-vitro COc1ccc(CNC2CCC2)cc1 44479980 KWPXRGPYGNBPNM-UHFFFAOYSA-N 191.274 2.337 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccccc1C 54588554 GWIMBWVQLUSUPC-JQWIXIFHSA-N 175.275 2.318 0 40 AEAB CC(=O)[C@H]1CCC1(C)C 71613663 ZSNURTPEYMQGJZ-SSDOTTSWSA-N 126.199 2.012 0 40 AEAB COc1ccc2sc(C=O)nc2c1 74248347 GJIVKSSGLJFDDL-UHFFFAOYSA-N 193.227 2.117 0 40 AEAB Cc1c(F)cccc1[C@H](C)O 95729059 FMLJKRWSRPTIBR-ZETCQYMHSA-N 154.184 2.187 0 40 AEAB COc1cccc([C@@H]2C[C@@H]2[C@H](C)O)c1 108350592 HENGGWOFOKVLCL-AXTRIDKLSA-N 192.258 2.180 0 40 AEAB CC(F)(F)COc1ccc(O)cc1 213328165 DZTXVJKQNJOKIR-UHFFFAOYSA-N 188.173 2.426 0 40 AEAB CCOC(=O)C1(C(F)F)CCCC1 218330137 BODPLXMVHHZAOG-UHFFFAOYSA-N 192.205 2.375 0 40 AEAB CCCc1ccc(CNCC)[nH]1 226020464 PLTBWGILHUXHPE-UHFFFAOYSA-N 166.268 2.077 0 40 AEAB O[C@]1(CC(F)(F)F)[C@H]2CCC[C@H]21 238856326 VMQQIDUFHDDRRC-ZMONIFLSSA-N 180.169 2.100 0 40 AEAB in-vitro Cc1cc2c([nH]1)CC(C)(C)CC2=O 1017413 UISMCSZGMQXHCU-UHFFFAOYSA-N 177.247 2.478 0 40 AEAB in-vitro CC1(C)OC(=O)C[C@H]1c1ccccc1 1701132 CULAWTLHZMUYLR-JTQLQIEISA-N 190.242 2.496 0 40 AEAB C1=C[C@@H]2CC[C@H](C1)C2 1702566 YEHSTKKZWWSIMD-SFYZADRCSA-N 108.184 2.363 0 40 AEAB CCCC(CC)(OC)OC 2528016 KYKSUAPFGPQISC-UHFFFAOYSA-N 146.230 2.186 0 40 AEAB in-vitro C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@@H]1C 5696702 URSHPEXHKVYLIY-UKKRHICBSA-N 195.306 2.337 0 40 AEAB Cc1ccc(C)c(N[C@@H](C)C(=O)O)c1 8702718 PNTJIMNHIRTPKP-VIFPVBQESA-N 193.246 2.188 0 40 AEAB CC(C)COc1ccc(CN)cc1 8728886 JBVKKHDTYSDPHA-UHFFFAOYSA-N 179.263 2.180 0 40 AEAB in-vitro Cc1coc2ccc(C(=O)O)cc12 14983190 ICGCSXAZTJXZAG-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB O[C@H](C1CCCCC1)C1CC1 17764314 ZIHDKAFOIPSRPH-SNVBAGLBSA-N 154.253 2.338 0 40 AEAB C[C@@H]1CC(=O)Nc2ccccc21 33798382 GTTFYSJDNZFRLZ-SSDOTTSWSA-N 161.204 2.132 0 40 AEAB in-vitro O=C(O)[C@@H]1CC=Cc2ccccc21 34540298 XEKCTIFQAYFUSM-SNVBAGLBSA-N 174.199 2.272 0 40 AEAB CCOCCN[C@@H](C)c1cccs1 35141789 JDGOGDJQHVSFEI-VIFPVBQESA-N 199.319 2.435 0 40 AEAB C=CC(=O)NCc1cccc(Cl)c1 36334654 HVBBTFMWWXQQOQ-UHFFFAOYSA-N 195.649 2.142 0 40 AEAB Cc1ccc2ccc(C)c(N)c2n1 40538027 FBVOHRJIAHVORM-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CCC(=O)c1ccc(N(C)C)nc1C 72224144 YSONRHCPLFEXEG-UHFFFAOYSA-N 192.262 2.049 0 40 AEAB CCCNc1ccc([C@H](N)CC)cn1 72225225 NMMRWXNVFATWLR-SNVBAGLBSA-N 193.294 2.313 0 40 AEAB CC(C)CC1([C@@H](C)N)CC1 84426233 VITMRAOZVHPXRL-MRVPVSSYSA-N 141.258 2.160 0 40 AEAB Nc1cnn(-c2ccccc2)c1Cl 98213463 PJCGLAOXNLMURE-UHFFFAOYSA-N 193.637 2.108 0 40 AEAB CC1=CC[C@@H](C2OCCO2)[C@@H](C)C1 238618 BXFGKPXLIYETAH-VHSXEESVSA-N 182.263 2.352 0 40 AEAB CC(C)NC(=O)CCc1ccccc1 3165313 ZYRLCOGVOHEKBK-UHFFFAOYSA-N 191.274 2.144 0 40 AEAB biogenic,in-vitro CC1(C)NC(=S)c2ccccc2O1 5500055 SYXLOUBHYOFXDX-UHFFFAOYSA-N 193.271 2.080 0 40 AEAB Cc1cc(N)c(O)c(Cl)c1C 20134806 XPEBGJIXZUOCTG-UHFFFAOYSA-N 171.627 2.245 0 40 AEAB Cc1cc(OC(C)C)ccc1N 22210282 DOTUVNACBIUMNQ-UHFFFAOYSA-N 165.236 2.364 0 40 AEAB in-vitro Cc1cc(C)cc(-n2ccnc2)c1 26897057 QXXCCCYBDBBJGO-UHFFFAOYSA-N 172.231 2.489 0 40 AEAB CC[C@@H](C)n1cccc1C(=O)O 35431412 GVYWEABLYCLRPY-SSDOTTSWSA-N 167.208 2.157 0 40 AEAB CC1(C)OCc2c(C=O)cccc2O1 38325166 JUHIMJMPYMQYJE-UHFFFAOYSA-N 192.214 2.144 0 40 AEAB CC(C)(C)OCC(F)(F)F 39616914 GSYUWIACDWCNCH-UHFFFAOYSA-N 156.147 2.364 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2CN)cc1C 54586913 IISDSVXMEHMWAL-RYUDHWBXSA-N 175.275 2.366 0 40 AEAB CC[C@H](N)c1ccc(NC(C)C)nc1 72225071 MUJCNMJBMBQSNF-JTQLQIEISA-N 193.294 2.312 0 40 AEAB CC[C@H](O)c1cnc(Cl)c(C)c1 72225862 RWAOHCGZWSLMLR-QMMMGPOBSA-N 185.654 2.487 0 40 AEAB CC(C)c1cc(N)c2oc(N)nc2c1 73642812 VJBYMAZSIJUAJX-UHFFFAOYSA-N 191.234 2.116 0 40 AEAB CC(=O)Nc1ccc(F)c2cc[nH]c12 89204624 ZQBFJELJCDVOKM-UHFFFAOYSA-N 192.193 2.265 0 40 AEAB Clc1csc(N2CCCC2)n1 95643068 RROXXCPSCCUQIE-UHFFFAOYSA-N 188.683 2.397 0 40 AEAB CC[C@H](C)NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 102181510 RAFFKKVCWYQIGG-ZDCRXTMVSA-N 195.306 2.337 0 40 AEAB Cc1ccc(C[C@@H]2C[C@@H]2C(=O)O)cc1 216172355 ZWMANMDFOKRQDJ-MNOVXSKESA-N 190.242 2.258 0 40 AEAB CC[C@@H](CC(=O)O)C(C)C 2578879 JOTRMYCCALXLNJ-ZETCQYMHSA-N 144.214 2.143 0 40 AEAB in-vitro CC(/C=C/c1ccco1)=C\C(=O)O 5380762 YQUYSXFOPNDMKO-AOSYACOCSA-N 178.187 2.324 0 40 AEAB CC[C@@H](NCCOC)c1ccccc1 19881287 OZQABAIYCBVBFU-GFCCVEGCSA-N 193.290 2.374 0 40 AEAB CC[C@@](C)(N)c1ncc(C)s1 36761869 XOIBHJHOCXLRAJ-MRVPVSSYSA-N 170.281 2.035 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2C(=O)O)c(C)c1 37380578 BDCAWIWSTIEPCK-MNOVXSKESA-N 190.242 2.492 0 40 AEAB O=C(O)c1cc(O)c2ccccc2c1 39390775 NIOAVQYSSKOCQP-UHFFFAOYSA-N 188.182 2.244 0 40 AEAB in-vitro Oc1ccc(C(F)F)cc1F 47203418 BOZBIFOQKVCDME-UHFFFAOYSA-N 162.110 2.469 0 40 AEAB Clc1cccc2ncoc12 60069598 AGSFPLMLEMCOFX-UHFFFAOYSA-N 153.568 2.481 0 40 AEAB in-vitro CCSc1ccc(OC)c(N)c1 85395270 VALUATBTLPJIHU-UHFFFAOYSA-N 183.276 2.389 0 40 AEAB C[C@@H](NC1CC1)c1ccccc1N 95097483 UCALTHHEKBFXIQ-MRVPVSSYSA-N 176.263 2.082 0 40 AEAB Cc1c(F)cccc1CC(C)(C)O 95729139 RBPMYFOEBLATES-UHFFFAOYSA-N 182.238 2.448 0 40 AEAB Cc1nc(-n2cccc2)sc1C=O 96511583 PCIQBJRUQQRQAW-UHFFFAOYSA-N 192.243 2.055 0 40 AEAB COC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102582755 ZLMBIBYKVIDMHO-XFWSIPNHSA-N 197.278 2.167 0 40 AEAB Cc1cc(C(=O)O)cc2ccoc12 107125309 JZXJLRAOUSELKY-UHFFFAOYSA-N 176.171 2.439 0 40 AEAB Cc1ccn(C)c1C(C)C 200914908 ZSIOKSPSYXHZPG-UHFFFAOYSA-N 137.226 2.457 0 40 AEAB c1ccc(N2CCSCC2)cc1 1646675 DPXANBQAIVUQDO-UHFFFAOYSA-N 179.288 2.240 0 40 AEAB CN[C@@H](C)c1ccc(C)cc1 1649050 WUFPPWANSBKANN-VIFPVBQESA-N 149.237 2.275 0 40 AEAB in-vitro CCC[C@@H]1OCOC[C@H]1CC 1675366 LDPAXRKRMWLREH-BDAKNGLRSA-N 158.241 2.186 0 40 AEAB O=C(O)/C=C/c1cc(Cl)cs1 2504882 YEVDJWVEYDOQQC-OWOJBTEDSA-N 188.635 2.499 0 40 AEAB CC[C@@](C)(N)C(C)(C)C 3627634 PEGUQAALUYQRSS-MRVPVSSYSA-N 129.247 2.160 0 40 AEAB CCCCN(C)CCCCCCN 4226790 ULVMKANGFQYTSP-UHFFFAOYSA-N 186.343 2.237 0 40 AEAB Clc1cccc(OC[C@H]2CO2)c1 6220669 QMWAQHTYWDAKBC-VIFPVBQESA-N 184.622 2.118 0 40 AEAB CCC1CCC(N[C@@H](CC)CO)CC1 20194504 BWCOCVYNWMHCME-CXQJBGSLSA-N 199.338 2.316 0 40 AEAB Fc1cc2c(cc1F)NCCC2 20282776 ZOCFTJNFKKPBDD-UHFFFAOYSA-N 169.174 2.323 0 40 AEAB Clc1cc2c(nn1)CCCC2 34283232 DTPZLIYQNKOBRP-UHFFFAOYSA-N 168.627 2.009 0 40 AEAB in-vitro CCc1nc2c(s1)[C@@H](NC)CCC2 50330047 CMHADCHORCQGAC-ZETCQYMHSA-N 196.319 2.302 0 40 AEAB C[C@@H]1CCC[C@@]2(CCNC2)C1 51955359 ZQJVCEZBGRSPCT-NXEZZACHSA-N 153.269 2.176 0 40 AEAB CN[C@H]1CCCC(C)(C)C1 70682494 FRQACHUFHIYEKD-QMMMGPOBSA-N 141.258 2.175 0 40 AEAB CCCc1ccc(OC)nc1 81135302 ZDVLZFZLSOEBRN-UHFFFAOYSA-N 151.209 2.043 0 40 AEAB [C-]#[N+]c1ccc(OC)c(OC)c1 95698180 UIWYJZOWWULGKU-UHFFFAOYSA-N 163.176 2.255 0 40 AEAB CCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106534192 JXABZUKPGATLHK-KAMPLNKDSA-N 165.280 2.031 0 40 AEAB Cc1ccc(-c2cn[nH]c2)c(O)c1 218801622 DIKNRLJIUASQNH-UHFFFAOYSA-N 174.203 2.091 0 40 AEAB O=C(c1ncccc1Cl)C1CC1 236036339 LRHHTTLJADUMHJ-UHFFFAOYSA-N 181.622 2.328 0 40 AEAB CCc1ccccc1-c1ncn(C)n1 904842497 YJGWTJFWXWGFIW-UHFFFAOYSA-N 187.246 2.045 0 40 AEAB N[C@@H]1C[C@@H](F)C[C@@H](C(F)(F)F)C1 953073394 FWUXDTMQJXSTRC-SRQIZXRXSA-N 185.164 2.014 0 40 AEAB CCOC(=O)N[C@H](C)c1ccccc1 98259 TVSAQMXTJQSGAC-SECBINFHSA-N 193.246 2.494 0 40 AEAB Cc1ccc(C)c2c(CCN)c[nH]c12 518802 ODUHHJKGVWEWOO-UHFFFAOYSA-N 188.274 2.286 0 40 AEAB biogenic CCCc1ccco1 1668229 CPLJMYOQYRCCBY-UHFFFAOYSA-N 110.156 2.232 0 40 AEAB endogenous,in-man C/C=C/[C@H](CCC)C(=O)O 2570845 WTMAHJABDOHPDJ-OHCKJTPYSA-N 142.198 2.063 0 40 AEAB endogenous,world C[C@H](O)/C=C/[C@H]1CC=CCC1 4748357 QSDOLTSXPSKQQC-GOPXOUGQSA-N 152.237 2.280 0 40 AEAB CSC(=S)N(C)c1ccccn1 4868743 ORGXORSVZBKIOF-UHFFFAOYSA-N 198.316 2.166 0 40 AEAB OCc1cc2c(s1)CCCC2 6857765 IVGGIPRWOPTYOJ-UHFFFAOYSA-N 168.261 2.119 0 40 AEAB CCCNCCc1ccc(OC)cc1 19907462 SINWBPLKVKXGPB-UHFFFAOYSA-N 193.290 2.237 0 40 AEAB CCc1n[nH]c2ccccc12 24553239 HBQPUOQPZPUNEJ-UHFFFAOYSA-N 146.193 2.125 0 40 AEAB COc1ccccc1[C@H]1CCCN1C 28106627 LGSAUUFTGRAKGB-LLVKDONJSA-N 191.274 2.462 0 40 AEAB c1cc2c(s1)CCCCN2 36447927 BXQBADSCRTXJPX-UHFFFAOYSA-N 153.250 2.496 0 40 AEAB in-vitro COC(=O)c1sc(C(C)C)cc1N 39084772 VRVKCIBLGZEAAB-UHFFFAOYSA-N 199.275 2.240 0 40 AEAB COCC(=O)c1cc(C)cc(Cl)c1 43504747 CLSZYLWFPBTKRN-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB CO[C@@H](C)c1ccc(C=O)cc1 72210087 IYLRRLWFMIMCLP-QMMMGPOBSA-N 164.204 2.207 0 40 AEAB Cc1ccc2c(c1)OC(=O)[C@H]2C 100827440 JSJKAEKKWQOCEZ-ZETCQYMHSA-N 162.188 2.018 0 40 AEAB endogenous,in-man C[C@H]1C[C@H](O)[C@@H]2C[C@@H]1C2(C)C 104262177 VIGNRSKBPLHDGV-JBDRJPRFSA-N 154.253 2.049 0 40 AEAB Nc1nnc([C@H]2C[C@H]3CC[C@H]2C3)s1 104568540 UOQMUITVVHGFHW-ACZMJKKPSA-N 195.291 2.024 0 40 AEAB FC(F)c1cccc2c1OCO2 150294208 XBLYQKCGDOVOJN-UHFFFAOYSA-N 172.130 2.353 0 40 AEAB CS(C)(=O)=Nc1ccccc1F 521401017 IQRWWWCMKUBYJE-UHFFFAOYSA-N 187.239 2.185 0 40 AEAB Cc1cc(N)nc2c(C)cccc12 335278 JZNZGDJWSTXRLW-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB CCOC[C@H](C)C(OCC)OCC 1571314 PUVORSXETVEDHG-VIFPVBQESA-N 190.283 2.058 0 40 AEAB COC(=O)c1ccc(C2CC2)cc1 16947200 AZIWZLOGNAEWLR-UHFFFAOYSA-N 176.215 2.351 0 40 AEAB Cc1ccc(-c2nc(C=O)co2)cc1 19723018 XRPKQTYCDAGMHG-UHFFFAOYSA-N 187.198 2.463 0 40 AEAB in-vitro C/C(=C\C(=O)O)c1ccccc1F 20259906 XXKVFOSJPHPHOZ-VOTSOKGWSA-N 180.178 2.314 0 40 AEAB in-vitro c1ccc(NCc2cncnc2)cc1 28390031 ZPWLPYLCFBLQPR-UHFFFAOYSA-N 185.230 2.089 0 40 AEAB CC[C@@H](O)c1cc(C)ccc1OC 32007443 KOTNNLQJPSBEIM-SNVBAGLBSA-N 180.247 2.447 0 40 AEAB in-vitro Cc1ccc(Br)o1 32297386 VWGRESZTMULPDE-UHFFFAOYSA-N 160.998 2.351 0 40 AEAB CCN(CC)CCC[C@@H]1CCCNC1 34449390 SVLZCQVQYAQJKI-LBPRGKRZSA-N 198.354 2.108 0 40 AEAB Cc1ccc2sc(CN)nc2c1 37204433 BMLGUZWANSIWRN-UHFFFAOYSA-N 178.260 2.063 0 40 AEAB CC[C@@](C)(O)c1cccc(OC)c1 37415689 ALYZRYLJGVKKPX-LLVKDONJSA-N 180.247 2.313 0 40 AEAB CCCC[C@H]1CCC[C@H]1N 42397754 SKBPHDIPQLGWNR-DTWKUNHWSA-N 141.258 2.304 0 40 AEAB in-vitro COCC(=O)c1cc(C)c(F)c(C)c1 43504816 FHBFXTQJPNACGI-UHFFFAOYSA-N 196.221 2.272 0 40 AEAB CC[C@H](c1ccccc1)N(C)CCN 54416794 BOCVJAVEUDWTDU-GFCCVEGCSA-N 192.306 2.028 0 40 AEAB C[C@H](O)[C@H]1C[C@@H]1c1cccs1 62713832 XHDAKSVCDXTSFX-RNJXMRFFSA-N 168.261 2.232 0 40 AEAB FC(F)C(F)(F)Cl 63148511 JQZFYIGAYWLRCC-UHFFFAOYSA-N 136.475 2.083 0 40 AEAB Cc1cc(Cl)c2[nH]c(=O)ccc2c1 70054890 BXEBEPSZHQFYQR-UHFFFAOYSA-N 193.633 2.490 0 40 AEAB Cc1c(F)cccc1[C@@H]1C[C@H]1CO 70452851 GYAGFOMMRGRJMV-WCBMZHEXSA-N 180.222 2.230 0 40 AEAB CCCc1ncc(C)c(Cl)n1 72204524 NCVULGSPHWDQRL-UHFFFAOYSA-N 170.643 2.391 0 40 AEAB CC[C@@H](O)c1ccc(=S)[nH]c1 72225676 XAMXSQLYJVNOMI-SSDOTTSWSA-N 169.249 2.188 0 40 AEAB Cc1cnc(Cl)cc1F 79045912 IZVIZRBXRJNKNO-UHFFFAOYSA-N 145.564 2.183 0 40 AEAB Cc1cc(C)c(C)c([C@H](C)NN)c1C 82530650 MMKBQGNWPVIPMI-NSHDSACASA-N 192.306 2.445 0 40 AEAB FC(F)(F)c1cnc2c(c1)CCN2 84309389 PVFIUMCGXKXVKL-UHFFFAOYSA-N 188.152 2.068 0 40 AEAB CC(=O)Sc1cccc(F)c1 95731028 JNCZGALGGMABRU-UHFFFAOYSA-N 170.208 2.464 0 40 AEAB COc1cc(C(=O)O)sc1Cl 96194343 OMJUJKAGBXJCKY-UHFFFAOYSA-N 192.623 2.108 0 40 AEAB Cc1ccccc1NC[C@H]1C[C@H]1CN 96509416 FFEBSNNTMFKYMO-WDEREUQCSA-N 190.290 2.002 0 40 AEAB CCc1cc(C)cc(C)c1NC=O 104510504 QWVQJRONTGDPLN-UHFFFAOYSA-N 177.247 2.434 0 40 AEAB CCCOCC(F)(F)C(F)F 145087031 SVNZGLQCVGZDEI-UHFFFAOYSA-N 174.137 2.313 0 40 AEAB COCOc1ccc(Cl)cc1F 165921076 ZOKXAQCOVQATGW-UHFFFAOYSA-N 190.601 2.462 0 40 AEAB Cc1ccc(OCC2CC2)nc1 166656430 GTVYNMLRNWMBBW-UHFFFAOYSA-N 163.220 2.179 0 40 AEAB CCCC[C@@H]1C[C@H](O)CN1CCC 217879603 IMTTVGTVEJDJJQ-MNOVXSKESA-N 185.311 2.022 0 40 AEAB OCC1C[C@@H]2CCC[C@@H](C1)C2F 225799214 SNKXHVKJZOJGAA-ZNHWEVIXSA-N 172.243 2.143 0 40 AEAB Cc1ccc(CN2CCSCC2)o1 306769007 ZYAGHIGGKBFZFY-UHFFFAOYSA-N 197.303 2.137 0 40 AEAB c1ccc(CNCc2cccnc2)cc1 572231 COHYOBKZKMKMIX-UHFFFAOYSA-N 198.269 2.371 0 40 AEAB in-vitro CC(C)(C)C(=O)OCn1cccc1 1719723 XLNYPZVROXSCGB-UHFFFAOYSA-N 181.235 2.035 0 40 AEAB CCCCCNCc1cccn1C 2178152 FLECYAITDWQZLJ-UHFFFAOYSA-N 180.295 2.305 0 40 AEAB COc1cc(N(C)C)ccc1N=O 5488233 BZVCSTOYWYLELJ-UHFFFAOYSA-N 180.207 2.159 0 40 AEAB CCO[C@H]1CCCCCC[C@H]1N 19258818 MSLJTLCLIZJEOU-ZJUUUORDSA-N 171.284 2.073 0 40 AEAB CC(=O)c1cccc2cccnc12 22016763 SHVCKCOMBWIPBE-UHFFFAOYSA-N 171.199 2.437 0 40 AEAB C[C@@H](N)CCc1cccc(F)c1 28313699 CBTPZQTYRUCYFI-MRVPVSSYSA-N 167.227 2.106 0 40 AEAB in-vitro CCOCCN[C@@H]1CCCC[C@H]1C 35098273 CRWGJOOJJNFSOM-GHMZBOCLSA-N 185.311 2.191 0 40 AEAB O=C(c1ccc2c(c1)OCO2)C1CC1 36156568 KYEJPRNFMVIAFE-UHFFFAOYSA-N 190.198 2.008 0 40 AEAB CC[C@H](O)c1ccc(F)cc1F 40248906 IHJKITUOKIDLEG-VIFPVBQESA-N 172.174 2.408 0 40 AEAB in-vitro CCC(=O)[C@@H]1CCCCCC1=O 43651195 VWTVVZPXOPVZGO-QMMMGPOBSA-N 168.236 2.115 0 40 AEAB C/C(=C\c1ccc(F)c(F)c1)C(=O)O 44220761 JXZKWSYEPABLCI-GQCTYLIASA-N 198.168 2.453 0 40 AEAB CO[C@H](C)c1ccc(C=O)cc1 72210088 IYLRRLWFMIMCLP-MRVPVSSYSA-N 164.204 2.207 0 40 AEAB CCOc1ncccc1C1=NCCC1 72211820 JQXDHTLZLXSYBM-UHFFFAOYSA-N 190.246 2.063 0 40 AEAB COC(=O)c1c(C)cc2ccccn12 94968040 SVMXEZJJFCBAQB-UHFFFAOYSA-N 189.214 2.034 0 40 AEAB CC(=O)OC1=C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]21 95863191 NCAKJDRPFIITTK-CHWFTXMASA-N 190.242 2.275 0 40 AEAB Cc1cccc(O)c1-n1cccc1 95919693 RYIKVHSERXVJRU-UHFFFAOYSA-N 173.215 2.491 0 40 AEAB CC[C@@H](O)Cc1cccc(N(C)C)c1 96543501 YMQJWWFKXXKDGZ-GFCCVEGCSA-N 193.290 2.066 0 40 AEAB CC(C)CC[C@@H]1CNCC(C)(C)O1 242649341 SBIYEMURGJOSAM-SNVBAGLBSA-N 185.311 2.190 0 40 AEAB COC(=O)/C=C/c1sccc1C 161345 RDQFIVCKWROECC-ONEGZZNKSA-N 182.244 2.243 0 40 AEAB CC(C)C(=O)C[C@](C)(O)C(C)C 3121834 BRJVUNMDWQWBQQ-JTQLQIEISA-N 172.268 2.009 0 40 AEAB COc1ccc2ccn(C)c2c1 8417829 VTJXLVGZNOINAD-UHFFFAOYSA-N 161.204 2.187 0 40 AEAB CC(C)c1ccc(CCC(N)=O)cc1 10363197 LFLSFZJSZZIQOC-UHFFFAOYSA-N 191.274 2.228 0 40 AEAB in-vitro c1ccc2[nH]c(NC3CC3)nc2c1 15423861 MZCXDCXTVKIIGU-UHFFFAOYSA-N 173.219 2.137 0 40 AEAB COC(=O)c1cccc(C2CC2)c1 16947202 RMRWUOLENFUPHL-UHFFFAOYSA-N 176.215 2.351 0 40 AEAB CNCc1cc(C)c(OC)c(C)c1 34656726 ZPIMFTXUHWUBLE-UHFFFAOYSA-N 179.263 2.031 0 40 AEAB in-vitro NC[C@H]1C[C@H]1c1c(F)cccc1F 34893517 CXXJOCRJAABWDN-RNFRBKRXSA-N 183.201 2.027 0 40 AEAB CCC[C@@H]1CCCNCC1 35359198 ZCDGBJLOJKEZMZ-SECBINFHSA-N 141.258 2.176 0 40 AEAB in-vitro Cc1ccc2c(c1)[C@H](N)[C@H](C)C2 41167707 NMRCYNVWDPJOAC-LDYMZIIASA-N 161.248 2.187 0 40 AEAB C=Cc1ccc(C(=O)COC)cc1 43504976 JVJUNJZILOHODE-UHFFFAOYSA-N 176.215 2.159 0 40 AEAB Cc1ccccc1C(F)(F)C(=O)O 52232623 SXQZXCPIDDTVQM-UHFFFAOYSA-N 186.157 2.171 0 40 AEAB in-vitro COC[C@H](C)Nc1ccccc1F 53172274 DLCOWQFHXZBBFG-QMMMGPOBSA-N 183.226 2.273 0 40 AEAB NC[C@@H]1C[C@H]1c1ccc(F)cc1F 54561838 BMWZKXDXLODUFV-IMTBSYHQSA-N 183.201 2.027 0 40 AEAB Clc1cc(C2CCC2)ncn1 57218445 JFRRCDFABHILGQ-UHFFFAOYSA-N 168.627 2.398 0 40 AEAB in-vitro Cc1cccc(C(=O)N(C)C)c1C 58378470 KJFNIMLMIUNQSJ-UHFFFAOYSA-N 177.247 2.005 0 40 AEAB Cc1cc(NC(C)C)ncc1[C@H](C)O 72223004 GNSDMOYKRSBHTD-VIFPVBQESA-N 194.278 2.264 0 40 AEAB Cc1ccc(C[C@@H](C)O)c(C)c1 84286703 FSERMUBLYPQHFD-SNVBAGLBSA-N 164.248 2.227 0 40 AEAB CC(C)(C)O[C@@H]1CC(=O)C1(C)C 85505419 WGQVVEVCAZALFW-MRVPVSSYSA-N 170.252 2.169 0 40 AEAB FC1(Cc2ccccc2)CCNCC1 98210081 COCCCOQGYHIOAM-UHFFFAOYSA-N 193.265 2.321 0 40 AEAB N[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1c1ccccc1 110749001 SVBHPJJITICONB-DDHJBXDOSA-N 173.259 2.137 0 40 AEAB Cc1cc(=O)n2c(c1)[nH]c1ccccc12 1582764 KDKAHQMQJQPBNF-UHFFFAOYSA-N 198.225 2.089 0 40 AEAB c1ccc2c(c1)C[n+]1ccccc1-2 1870630 NDZVCUSXTHAQIP-UHFFFAOYSA-N 168.219 2.003 0 40 AEAB CSc1sccc1C=O 2387765 YBPKXSLFIDCIHK-UHFFFAOYSA-N 158.247 2.283 0 40 AEAB in-vitro Cc1cc2sc(=N)n(C)c2cc1C 5739993 GGPDRZXLCIIBGF-UHFFFAOYSA-N 192.287 2.336 0 40 AEAB Nc1cccc2c(Cl)c[nH]c12 19721352 SLBNABPPSZSXHN-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB Clc1ccc(CC2CNC2)s1 22159392 OUFSFTSAKCFFOY-UHFFFAOYSA-N 187.695 2.163 0 40 AEAB in-vitro CC[C@@H]1CCc2nc(N)sc2C1 22173468 IQLLIONGOOBBMW-ZCFIWIBFSA-N 182.292 2.240 0 40 AEAB in-vitro N[C@@H]1C[C@@H]1c1ccccc1Cl 32006472 RTSGJRWDGWWLFL-VXNVDRBHSA-N 167.639 2.155 0 40 AEAB CC(C)(C)NCCCCCC(=O)O 70597083 VHLWIEIYRUGMEP-UHFFFAOYSA-N 187.283 2.020 0 40 AEAB in-vitro CC(C)(C)C(=O)Oc1ccc(O)cc1 75596260 IUHAPGFWSDJMIZ-UHFFFAOYSA-N 194.230 2.344 0 40 AEAB CC[C@H]1[C@@H](C(=O)NC(C)(C)C)[C@@H]1C 85430892 JEACVTHLHUIHCL-HLTSFMKQSA-N 183.295 2.193 0 40 AEAB CC[C@@H](N)c1ccc(O)c(Cl)c1 95664374 SNYWROGXHREEPB-MRVPVSSYSA-N 185.654 2.455 0 40 AEAB CCC(CC)N[C@H]1CC[C@H](N)CC1 100809592 MTFVTWHEFHWXFF-JGZJWPJOSA-N 184.327 2.035 0 40 AEAB F[C@@H]1CN[C@H](c2ccccc2)C1 107261351 KPWYKXCVQYRLER-UWVGGRQHSA-N 165.211 2.059 0 40 AEAB CCCCCN[C@@H]1CCCC[C@H]1N 218851823 SMXLGAKWODYDAA-GHMZBOCLSA-N 184.327 2.036 0 40 AEAB Cc1cnc(NC[C@H]2CCCO2)s1 306263871 ZEUYGKTWDUNTHQ-MRVPVSSYSA-N 198.291 2.042 0 40 AEAB Cc1nc(NC(=O)C2CC2)sc1C 483778 PLNLJGPWQVTNHJ-UHFFFAOYSA-N 196.275 2.108 0 40 AEAB c1cnc(NCc2cccs2)nc1 1346722 CFXFPWDROOYWLH-UHFFFAOYSA-N 191.259 2.150 0 40 AEAB CCN(/C=C/CN(CC)CC)CC 1604117 HMIGJZWTFDLTBQ-MDZDMXLPSA-N 184.327 2.184 0 40 AEAB CCc1ccc2oc(=O)ccc2c1 1621005 SBZIILXFKTXDCJ-UHFFFAOYSA-N 174.199 2.355 0 40 AEAB COC(=O)[C@@H](C)CCc1ccccc1 3848651 KEIGTQPTFNQBMC-JTQLQIEISA-N 192.258 2.428 0 40 AEAB CCc1cccc(C)c1NC(N)=S 3888920 NOTVQPRXZSXDAY-UHFFFAOYSA-N 194.303 2.213 0 40 AEAB in-vitro CCCCN(CCCC)C(=N)OC 4783420 ONWQOQWYVHRDIH-UHFFFAOYSA-N 186.299 2.470 0 40 AEAB O=Cc1c(C2CC2)nc2sccn12 6383208 DLXDDZCOOXLWAD-UHFFFAOYSA-N 192.243 2.086 0 40 AEAB in-vitro Cc1cccc(O[C@H]2CCNC2)c1C 14632132 KLRZIWKEHRGGDE-NSHDSACASA-N 191.274 2.044 0 40 AEAB O=C(c1cccs1)c1nccs1 15441687 XRZBCEHSIFBWPV-UHFFFAOYSA-N 195.268 2.436 0 40 AEAB CCCN(CCC)C[C@H]1CCCNC1 19486314 IQEUIMXFUTWNLZ-LBPRGKRZSA-N 198.354 2.108 0 40 AEAB C=C/C=C/CCC(=O)OCC 21996711 XUAMCTUAMASMMX-AATRIKPKSA-N 154.209 2.072 0 40 AEAB CC(=O)CCC(C)(C)C 34621588 YPNIJJDUDQZZBP-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB in-vitro CCCc1cc(O)c(C)cc1O 35585810 USSWEMOLXSGTTF-UHFFFAOYSA-N 166.220 2.359 0 40 AEAB CCc1ccc(C(=O)NCC(C)C)o1 40082057 LZWDXSJQPZIDQB-UHFFFAOYSA-N 195.262 2.228 0 40 AEAB CCC(CC)n1ncc(N)c1C 42356171 CCBZLFNRJWTFNG-UHFFFAOYSA-N 167.256 2.135 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1cccs1 54588745 JPOMUJAMULOCAF-HTQZYQBOSA-N 167.277 2.071 0 40 AEAB CNC/C=C(\C)c1cccs1 70453208 VWKQXHDQYXEANK-VMPITWQZSA-N 167.277 2.371 0 40 AEAB Cc1occc1CN1C(=O)CC[C@@H]1C 95459466 GWDTWPVYTSYMMJ-QMMMGPOBSA-N 193.246 2.099 0 40 AEAB CC1=C[C@@H]2CC[C@@H]1C2 101127662 HTENSGOZPYEMCG-JGVFFNPUSA-N 108.184 2.363 0 40 AEAB O=C(O)[C@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 102135503 BPPVMMLQNBPNBD-CKEKPRIKSA-N 180.247 2.287 0 40 AEAB in-vitro CC[C@@H](C)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 102582717 RAFFKKVCWYQIGG-VPOLOUISSA-N 195.306 2.337 0 40 AEAB CCc1cnc([Si](C)(C)C)s1 170615251 GDWOVGVCRBHBCD-UHFFFAOYSA-N 185.368 2.251 0 40 AEAB N[C@H]1CCC[C@H]1Nc1ccc(F)cc1 218681326 KSNUICORYKZWHA-WDEREUQCSA-N 194.253 2.117 0 40 AEAB C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 225584063 URSHPEXHKVYLIY-XWLWVQCSSA-N 195.306 2.337 0 40 AEAB CC(C)CC(=O)Nc1ccccn1 362812 DKRAHUFLRKATQF-UHFFFAOYSA-N 178.235 2.066 0 40 AEAB c1ccc(Oc2cnns2)cc1 1388237 BFYVOZITBQYTBN-UHFFFAOYSA-N 178.216 2.330 0 40 AEAB CCC[C@H](C)C(=O)OC(C)C 2046616 YMNGEPZQGKVOMK-QMMMGPOBSA-N 158.241 2.374 0 40 AEAB CC(=O)N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 5046663 JSLXFGLQRVBWIS-QJPTWQEYSA-N 195.306 2.481 0 40 AEAB Cc1cn(C)c2ccc(C(=O)O)cc12 14001417 IOZOHDDKKGVKHN-UHFFFAOYSA-N 189.214 2.185 0 40 AEAB CC1S[C@H](C)N[C@@H](C)S1 19877638 FBMVFHKKLDGLJA-RFZPGFLSSA-N 163.311 2.094 0 40 AEAB endogenous,in-man C/C(=C\C(=O)O)c1cccc(F)c1 20259915 VMVNCTFGRCBYFD-FNORWQNLSA-N 180.178 2.314 0 40 AEAB in-vitro CCCCN1CCCCCC1=O 22002276 VGZOTUWVGXUNRC-UHFFFAOYSA-N 169.268 2.189 0 40 AEAB Clc1ccc(CC2CNC2)cc1 22160753 UTOUVXKYESEICL-UHFFFAOYSA-N 181.666 2.102 0 40 AEAB in-vitro COc1cc(Cl)ccc1NC(C)=O 32192848 ZQRNYYMVIORHGW-UHFFFAOYSA-N 199.637 2.307 0 40 AEAB in-vitro Nc1csc(-c2ccccc2)n1 34329838 BVQGIJQRHQGPHD-UHFFFAOYSA-N 176.244 2.392 0 40 AEAB in-vitro COc1ccc2[nH]ccc2c1F 39089576 LWOWATBDWFGYLE-UHFFFAOYSA-N 165.167 2.316 0 40 AEAB in-vitro CNC[C@H]1C[C@H]1c1c(F)cccc1F 54588345 UMWZJOCZKBTCFX-HTQZYQBOSA-N 197.228 2.288 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1cccc(F)c1 62713958 CGKNOLNKJQLLMN-PPKCKEKNSA-N 180.222 2.310 0 40 AEAB C[C@H](CC(=O)O)Cc1cccc(F)c1 71790895 FYEXALRDBDWCEW-QMMMGPOBSA-N 196.221 2.479 0 40 AEAB in-vitro C[C@@H](O)C1(c2ccc(F)c(F)c2)CC1 95739136 CPNZKHVGTDZHAL-SSDOTTSWSA-N 198.212 2.377 0 40 AEAB NC(=O)C12CCC3C[C@H](C[C@@H](C3)C1)C2 100091527 ATQTYWJRJMVUJN-WDHPUFTPSA-N 193.290 2.078 0 40 AEAB COC1=C[C@@H]2C=C[C@@H]1C=C/C=C/2 104281315 RJLYXCOYFVOMLM-LTPZICEDSA-N 160.216 2.445 0 40 AEAB Nc1cc2c(cc1Cl)CCC2 108286935 GVNFSQOSVGQWNQ-UHFFFAOYSA-N 167.639 2.411 0 40 AEAB in-vitro COc1ccc(C=O)c(Cl)c1F 116945669 GHTXHZRZUZQTOL-UHFFFAOYSA-N 188.585 2.300 0 40 AEAB Cc1ccc(N2CCCCCC2)nn1 307034585 TVDCYIKUQIWNQG-UHFFFAOYSA-N 191.278 2.165 0 40 AEAB COc1c(Cl)ccc(O)c1F 642814395 HONGALYCYJJMQI-UHFFFAOYSA-N 176.574 2.193 0 40 AEAB C[C@H]1CCCC[C@H]1Nc1ncccn1 218466 SYOUXOZSKQYQQZ-VHSXEESVSA-N 191.278 2.467 0 40 AEAB O=C(O)/C=C/c1cnc2ccccc2c1 1383676 YBIWIEFOLKWDNV-AATRIKPKSA-N 199.209 2.333 0 40 AEAB Cc1ccc(C)c2c(C)cc(=O)[nH]c12 17020560 QWUGOXHPDJPRLE-UHFFFAOYSA-N 187.242 2.453 0 40 AEAB in-vitro Clc1cccc2c1NCC2 19948147 OMPUMOUPCGQKNM-UHFFFAOYSA-N 153.612 2.308 0 40 AEAB in-vitro COCCCN[C@H]1CCCC[C@H]1C 20142178 YBADUSYXZKORGT-MNOVXSKESA-N 185.311 2.191 0 40 AEAB COc1ccc([C@H]2C[C@@H]2[C@@H](C)O)cc1 20391951 UJVCTYJMLWDKTK-GGZOMVNGSA-N 192.258 2.180 0 40 AEAB FC(F)(F)[C@H]1CNc2ncccc21 32914959 XBAYNABCHREZEZ-LURJTMIESA-N 188.152 2.153 0 40 AEAB COC(=O)N/C=C/c1ccccc1 33947759 TUNKFMXAJGUPEA-BQYQJAHWSA-N 177.203 2.013 0 40 AEAB CCOc1cccc([C@@H](C)NC)c1 34821878 LPGJELFPXWNLEC-SECBINFHSA-N 179.263 2.366 0 40 AEAB CNC[C@@H]1C[C@@H]1c1ccc(F)cc1F 54588471 LMMSSTZDXUMAQW-XVKPBYJWSA-N 197.228 2.288 0 40 AEAB CC(C)CCC[C@@H](C)CN 75529313 HWDRGAFTIGABCW-SECBINFHSA-N 143.274 2.408 0 40 AEAB C[C@@H]([C@@H](C)C(=O)O)C(C)(C)C 75543862 IWQGPFOFKOXBRP-RQJHMYQMSA-N 158.241 2.389 0 40 AEAB OC1CCC2(CCC2)CC1 95836105 MEPASOFVJMLJSH-UHFFFAOYSA-N 140.226 2.092 0 40 AEAB in-vitro C[C@H]1CC[C@H]1COc1ccc(N)cn1 96526314 ATVGBQCBXDOQDB-IUCAKERBSA-N 192.262 2.089 0 40 AEAB Oc1ccc2c(c1)CN(CC1CC1)C2 221377789 ZAPXOGAAOCPENU-UHFFFAOYSA-N 189.258 2.118 0 40 AEAB O=N[C@@H]1C=Cc2ccccc2C1=O 223813437 YLCSNYIJIUCHOM-SECBINFHSA-N 173.171 2.031 0 40 AEAB Nc1ccc(C23CC(F)(C2)C3)cc1 258838068 VICYKOFGLPXIBV-UHFFFAOYSA-N 177.222 2.412 0 40 AEAB CC1(C)[C@@H]2CC[C@H]1[C@@](C)(O)C2 2129243 YXIIIGJOEDNXOJ-MRTMQBJTSA-N 154.253 2.194 0 40 AEAB biogenic CC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C 3845916 ZAHSHALPBDCZBT-KCJUWKMLSA-N 198.262 2.103 0 40 AEAB COc1ccc(C2=CCNCC2)cc1 19280545 XWENGDIACIBQQL-UHFFFAOYSA-N 189.258 2.072 0 40 AEAB in-vitro c1ccc(Oc2ccnnc2)cc1 26459872 ZVJWYJXLIIHQNF-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB CC(C)=CCCCC(=O)O 33820244 DYVOOEFFLMGPDG-UHFFFAOYSA-N 142.198 2.208 0 40 AEAB COCC(=O)c1cc(C)ccc1Cl 36180044 PLLDFSLKVXXKJP-UHFFFAOYSA-N 198.649 2.478 0 40 AEAB Oc1ccccc1OCC(F)F 37756280 PZBOFGVPUPDBDL-UHFFFAOYSA-N 174.146 2.036 0 40 AEAB NCCCc1ccnc2ccccc12 38874900 VEONADHCZDIKEW-UHFFFAOYSA-N 186.258 2.126 0 40 AEAB NCC[C@@H]1CCc2ccccc2C1 43559458 LXOFPYYEFRMREV-JTQLQIEISA-N 175.275 2.140 0 40 AEAB Cc1ccc(F)c(-c2cc(N)n[nH]2)c1 52983551 MDRGBIBAWNHZJB-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB in-vitro NC[C@@H]1C[C@@H]1c1cc(F)ccc1F 54587032 NCNHJACANKYZCI-XPUUQOCRSA-N 183.201 2.027 0 40 AEAB CCCC[C@@H]1CC[C@H](N)C1 70636745 NWCYLFJZMWUTIF-BDAKNGLRSA-N 141.258 2.304 0 40 AEAB Cc1cccc(C(C)(C)CCO)c1O 72191335 VZSOYYVDGFLLPK-UHFFFAOYSA-N 194.274 2.361 0 40 AEAB O=C(O)C1C[C@@H]2CCCC[C@@H]2C1 75556879 XJRGQKRVTRCMKT-JVHMLUBASA-N 168.236 2.287 0 40 AEAB C[C@H](O)c1ccc(C(F)(F)F)nc1 79035702 JGVSFNXTWYOUFV-YFKPBYRVSA-N 191.152 2.154 0 40 AEAB in-vitro Fc1ccc(SC(F)(F)F)nn1 91252757 VDJOCWBOYJZAIL-UHFFFAOYSA-N 198.144 2.228 0 40 AEAB CC1=C(CO)[C@H]2C[C@H](C1)C2(C)C 100646469 IIKZBVIIPFACEY-WCBMZHEXSA-N 166.264 2.361 0 40 AEAB CCC(=O)c1cccc(OC(C)=O)c1 308454238 ISBQEZYSLOYEHA-UHFFFAOYSA-N 192.214 2.205 0 40 AEAB CC(C)[C@@H](C(=O)O)c1ccc(O)cc1 2556744 GDBITPXOESTAML-SNVBAGLBSA-N 194.230 2.216 0 40 AEAB in-vitro CC(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 3898584 PNZAEYAVGJMPAY-SCVCMEIPSA-N 195.306 2.337 0 40 AEAB C[C@@]1(C2CC2)C[C@@]12C[C@@]2(C)C(=O)O 4765225 IPEYBUVMPMYREQ-GARJFASQSA-N 180.247 2.287 0 40 AEAB Cc1nc(N)sc1-c1cccnc1 19683211 MAVGRLBVTRDWKC-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB CCOc1ccc2c(c1)CCCN2 19948227 SHFUSNAAQSXZAH-UHFFFAOYSA-N 177.247 2.443 0 40 AEAB in-vitro Cc1cccc([C@H](O)C2CC2)c1 37465582 JDJOHEMCPDGCGY-LLVKDONJSA-N 162.232 2.438 0 40 AEAB CCc1ccc2nc[nH]c2c1 62152740 LKXXWIRKYZPMMS-UHFFFAOYSA-N 146.193 2.125 0 40 AEAB CN1CCCC[C@H]1c1ccco1 72221558 UZWITYYAJUVVFO-VIFPVBQESA-N 165.236 2.436 0 40 AEAB NCc1cccn1-c1ccccc1F 82636385 AXBNHXKUSQGVJL-UHFFFAOYSA-N 190.221 2.075 0 40 AEAB Cc1cc(F)ccc1-c1cc(N)[nH]n1 157286336 PPPAHLLYQGFSTF-UHFFFAOYSA-N 191.209 2.106 0 40 AEAB CNCc1cc(C)n(CC(C)C)c1C 223659439 AIJLQPQPKOGWOP-UHFFFAOYSA-N 194.322 2.480 0 40 AEAB CCC[C@H](C(=O)O)N1CCCC[C@H]1C 248114802 SAJAZRYEAVPKJA-NXEZZACHSA-N 199.294 2.114 0 40 AEAB Cc1ccnc([C@@H](N)c2ccccc2)c1 120163 DCCWCRRRIKODRF-ZDUSSCGKSA-N 198.269 2.438 0 40 AEAB CC(=O)Nc1nc2ccccc2s1 126108 RIYZWBJLPINWTC-UHFFFAOYSA-N 192.243 2.255 0 40 AEAB in-vitro COc1ccc([C@@H](N)C(C)C)cc1 4207399 AUYJFPAWKLQFML-NSHDSACASA-N 179.263 2.351 0 40 AEAB biogenic,in-vitro C[C@@H](N)c1ccc2c(c1)CCC2 4944071 AIZOWKLMMYHPJI-MRVPVSSYSA-N 161.248 2.195 0 40 AEAB in-vitro CC[C@H]1CC[C@H](CC)O1 5651512 YKWLEIXVUHRKEF-YUMQZZPRSA-N 128.215 2.354 0 40 AEAB endogenous,in-man O=C1CCCc2nccc(C3CC3)c21 20534579 HTVJJIXEUBMKEL-UHFFFAOYSA-N 187.242 2.478 0 40 AEAB CC[C@H](O)/C=C/c1ccccc1 33844983 MPQYLVUGJQUTPM-FBOQAHMBSA-N 162.232 2.471 0 40 AEAB CCCOc1cccc(C)c1N 35283625 CXKHEBBUDDYOPC-UHFFFAOYSA-N 165.236 2.366 0 40 AEAB C=COCc1ccc(OC)cc1 36448017 UJQWIHNRTBXDRV-UHFFFAOYSA-N 164.204 2.355 0 40 AEAB CNCCSCc1ccccc1 36720682 KXFTUYJGZOCSQA-UHFFFAOYSA-N 181.304 2.139 0 40 AEAB Clc1ccccc1[C@@H]1CCN1 44257404 YJPLFSNTLPJFGS-VIFPVBQESA-N 167.639 2.374 0 40 AEAB C1=CCC2=C(C1)CC2 68568718 VRPRVDZCEKEPEJ-UHFFFAOYSA-N 106.168 2.427 0 40 AEAB CC1(C)C(=O)[C@]2(C)CC[C@@H]1C2 100018127 LHXDLQBQYFFVNW-GMSGAONNSA-N 152.237 2.402 0 40 AEAB endogenous,in-man C[C@H]1[C@H]2C[C@@H](CC2=O)C1(C)C 100152136 TZAXGXBLCOILBQ-BIIVOSGPSA-N 152.237 2.258 0 40 AEAB OC1=COCc2ccccc21 100205823 FQFFRSWXEVWMRK-UHFFFAOYSA-N 148.161 2.073 0 40 AEAB CC(=O)[C@H]1CCCC[C@H]1F 107265776 UBMMGRMEILCTDM-HTQZYQBOSA-N 144.189 2.104 0 40 AEAB CCOC(=O)c1cc2c([nH]1)[C@@H](C)CC2 115011107 DVTBZXYYMJNHGK-ZETCQYMHSA-N 193.246 2.241 0 40 AEAB O=C(O)C1C[C@H]2CCC[C@H](C1)C2F 225799186 ZOQWICSQFBNQCU-PZYMCFGQSA-N 186.226 2.235 0 40 AEAB Cc1cncc(OC2CCCC2)n1 585651975 TYBJDYGFKOLMGU-UHFFFAOYSA-N 178.235 2.106 0 40 AEAB C[C@H](F)CNc1cccc(O)c1 1083811799 QCICRDKICRYXAU-ZETCQYMHSA-N 169.199 2.162 0 40 AEAB C1COC2(O1)C1CC3CC(C1)CC2C3 345336 KOVQYEBSQJTZKF-UHFFFAOYSA-N 194.274 2.186 0 40 AEAB C[C@H]1CCO[C@H](Cc2ccccc2)O1 1622038 BKOLAFYRIGGULV-JQWIXIFHSA-N 192.258 2.381 0 40 AEAB CC(C)(C)c1cc(C(=O)O)ccc1N 1715594 KHLPOCRRHPIABB-UHFFFAOYSA-N 193.246 2.265 0 40 AEAB CNc1nc2ccc(OC)cc2s1 2005330 UUXRFTMIMLTQCN-UHFFFAOYSA-N 194.259 2.347 0 40 AEAB C[C@@H]1CCCC(C)(C)C1=O 2038648 ZPVOLGVTNLDBFI-SSDOTTSWSA-N 140.226 2.402 0 40 AEAB endogenous,in-man CC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1CC2 3128895 JXDQGPOVAYXKBT-VWYCJHECSA-N 180.247 2.152 0 40 AEAB Cn1ncc2cc3ccccc3nc21 3354461 UQTVRQZLQIOOPO-UHFFFAOYSA-N 183.214 2.122 0 40 AEAB CCCCN[C@H](C)CC 4529468 MWZXRLJDNKCYOQ-MRVPVSSYSA-N 129.247 2.175 0 40 AEAB O=Cc1ccc(OC2CCCC2)nc1 12359602 NQJPWJIUEZZENP-UHFFFAOYSA-N 191.230 2.216 0 40 AEAB NCc1cccc2cc(O)ccc12 13766764 PFFJJFRURKJERG-UHFFFAOYSA-N 173.215 2.004 0 40 AEAB in-vivo CC[C@@H]1CCCCN1[C@@H]1CCCNC1 37246899 BRUXPGUKBGQGAT-VXGBXAGGSA-N 196.338 2.003 0 40 AEAB OCc1ccccc1-c1ccccn1 38325095 MONQUFLFVTYQMS-UHFFFAOYSA-N 185.226 2.241 0 40 AEAB Cc1ccccc1NCc1ncc[nH]1 49714600 HUKQRTQVLYXDER-UHFFFAOYSA-N 187.246 2.330 0 40 AEAB C[C@@H]1CC[C@H](C(=O)O)C1(C)C 59816306 LYJVKLGSDVKQPY-RNFRBKRXSA-N 156.225 2.143 0 40 AEAB CSc1cccc(N)c1C 62725606 OXTWAZXCUFWICU-UHFFFAOYSA-N 153.250 2.299 0 40 AEAB in-vitro Cc1cccc(-n2cc(C3CC3)nn2)c1 72155709 ZGHXSNALYFUCHO-UHFFFAOYSA-N 199.257 2.453 0 40 AEAB CC(C)c1ncccc1C=O 82408608 LPKXELPQDZJDSP-UHFFFAOYSA-N 149.193 2.018 0 40 AEAB Cc1cc(C=O)cc2cccnc12 82769135 DTSDFNFJBGCBTQ-UHFFFAOYSA-N 171.199 2.356 0 40 AEAB in-vitro Cc1ccc(C2([C@@H](C)O)CC2)s1 84337131 IGWOPXCJPOEHBU-MRVPVSSYSA-N 182.288 2.469 0 40 AEAB O=C(O)Cc1cccc(C2CC2)c1 87014479 QOBBIGITZNWWSZ-UHFFFAOYSA-N 176.215 2.191 0 40 AEAB C[C@](N)(Cc1ccccc1)C(F)F 87688207 UYRIUPLMVDLJGK-JTQLQIEISA-N 185.217 2.212 0 40 AEAB C[C@]1(C(F)(F)F)CCCCN1 95347740 NFFXKDZICOQUPL-ZCFIWIBFSA-N 167.174 2.081 0 40 AEAB CC1CCN(Cc2ccncc2)CC1 169118982 AXKOKXBKXUJAQY-UHFFFAOYSA-N 190.290 2.314 0 40 AEAB COc1ncccc1C(F)F 205334624 XWMXUHJOZUAAKT-UHFFFAOYSA-N 159.135 2.028 0 40 AEAB CC[C@H](C)N[C@@H]1CSC1(C)C 306288356 MNTCWFXMSKSZKY-JGVFFNPUSA-N 173.325 2.269 0 40 AEAB CCCOC(=O)COc1ccccc1 1693660 QOUKSTJONOWRTR-UHFFFAOYSA-N 194.230 2.019 0 40 AEAB Nc1cc(F)ccc1N1CCCCC1 2538781 CCSBEAVDBGCSOQ-UHFFFAOYSA-N 194.253 2.398 0 40 AEAB in-vitro COc1ccc(/C=C/[S@@](C)=O)cc1 17111317 WDOZDHFJFZRTKW-GWJCSSMESA-N 196.271 2.044 0 40 AEAB CC(=O)O/C(C)=C\C(C)C 17312856 AJSUZBXPHHWOHA-ALCCZGGFSA-N 142.198 2.109 0 40 AEAB CCCNCc1nc2ccccc2[nH]1 19894618 ZGGRFCGODVFESE-UHFFFAOYSA-N 189.262 2.063 0 40 AEAB CCc1cccc(NC)c1 20054700 MHZZQJHAYDHFGH-UHFFFAOYSA-N 135.210 2.291 0 40 AEAB in-vitro CC(C)CC[C@@H]1CCCN1 20251803 OYHNQRWWFPHQPL-VIFPVBQESA-N 141.258 2.175 0 40 AEAB COc1ccc2cc(CO)ccc2c1 20281082 YKZCYRHZTSJCAO-UHFFFAOYSA-N 188.226 2.341 0 40 AEAB in-vitro NCCn1ccc2cc(Cl)ccc21 32500124 LYEMDBHRTLIDHR-UHFFFAOYSA-N 194.665 2.253 0 40 AEAB in-vitro CC(C)CNc1cccc(F)n1 40711864 UJOGJKVBFPOIEL-UHFFFAOYSA-N 168.215 2.289 0 40 AEAB CC(C)Cc1ccc(N)cc1N 82125299 LXHROYRRLGUYIZ-UHFFFAOYSA-N 164.252 2.050 0 40 AEAB Cc1ccc([C@@H]2CCC[C@@H]2O)nc1 85400045 SHPWTPANIQHNKH-ONGXEEELSA-N 177.247 2.018 0 40 AEAB CC[C@H](C)[C@H](C)N[C@H]1CCCC[C@@H]1O 226227309 JCLVWJRVXOQGIT-BJDJZHNGSA-N 199.338 2.314 0 40 AEAB CC(=O)N(C)[C@@H](C)Cc1ccccc1 394116 XCLNTWGFRQKLDT-JTQLQIEISA-N 191.274 2.096 0 40 AEAB O=C(O)c1c[nH]cc1-c1ccccc1 1442821 IZAUZUSKFWENMY-UHFFFAOYSA-N 187.198 2.380 0 40 AEAB COc1ccccc1[C@@H]1OC[C@@H](C)O1 1677473 BCDSZJULBLLRHS-LDYMZIIASA-N 194.230 2.129 0 40 AEAB CCCSC(=O)CC 1841231 CLBGDLKFLYZLDQ-UHFFFAOYSA-N 132.228 2.066 0 40 AEAB N[C@H]1CC[C@@H]2CCCC[C@H]2C1 4218863 FFROQSBSJYRALS-GUBZILKMSA-N 153.269 2.304 0 40 AEAB C1CCC(OC2CCNCC2)CC1 19504898 UUKHAODJZMXSOX-UHFFFAOYSA-N 183.295 2.088 0 40 AEAB in-vitro Fc1ccc(Cn2ccnc2)cc1F 36322898 YOWSCWVTVGDNPQ-UHFFFAOYSA-N 194.184 2.210 0 40 AEAB in-vivo Cc1nc(-c2ccc(N)cc2)[nH]c1C 39320314 PYWMECFHNMIGEG-UHFFFAOYSA-N 187.246 2.276 0 40 AEAB CCNc1ccnc(Cl)c1 47844032 PBKJUFLUKBLLGH-UHFFFAOYSA-N 156.616 2.167 0 40 AEAB in-vitro CN[C@H]1CCC[C@@H]1C(C)(C)C 60716052 JLRGFRIGTQDSHN-IUCAKERBSA-N 155.285 2.421 0 40 AEAB CC[C@@H]1CCCC[C@H]1CN 82657648 SYYXPQCKXWLCCA-BDAKNGLRSA-N 141.258 2.162 0 40 AEAB C[C@@H](N)c1c(F)ccc(F)c1F 83592844 GDNMLHDFERVPLN-SCSAIBSYSA-N 175.153 2.124 0 40 AEAB FC(F)(F)c1cc2c(cn1)NCC2 89220487 MJHZJUUCLIDNLM-UHFFFAOYSA-N 188.152 2.068 0 40 AEAB Cc1cc(C(F)(F)F)cnc1C=O 95093437 HTWJJVKCNUEJAV-UHFFFAOYSA-N 189.136 2.221 0 40 AEAB CC1(C)C[C@H]2C[C@@](C)(CN2)C1 100070197 FRAKHUZTNLUGPB-WCBMZHEXSA-N 153.269 2.175 0 40 AEAB in-vitro CC1(C)[C@]2(C(=O)O)CC[C@]1(C)C2 101022797 KGSCTIHVGZXCRF-NXEZZACHSA-N 168.236 2.287 0 40 AEAB Cc1cccc(N[C@@H]2CCC[C@@H]2N)c1 225719361 BCCXCFYFTDCMKA-NWDGAFQWSA-N 190.290 2.287 0 40 AEAB CCC1CC(c2cc(C(=O)O)n[nH]2)C1 685937832 VICKOXNRZCASEH-UHFFFAOYSA-N 194.234 2.012 0 40 AEAB Nc1cc2cccnc2cc1Cl 1671965 DBVDLJVHSXUURU-UHFFFAOYSA-N 178.622 2.470 0 40 AEAB CC[C@@H](C)P(=O)(N(C)C)N(C)C 1720899 XRUAEMBMYPMOSU-MRVPVSSYSA-N 192.243 2.101 0 40 AEAB CCCCC1CC(C(=O)O)C1 1845032 SBOOJIXNMWZCGM-UHFFFAOYSA-N 156.225 2.287 0 40 AEAB O=C(c1ccncc1)c1cccs1 2392768 QHEFLWVQQBTZDP-UHFFFAOYSA-N 189.239 2.374 0 40 AEAB c1coc(CNC2=NCCCCC2)c1 6536746 HWTZJAVRUWLXQX-UHFFFAOYSA-N 192.262 2.342 0 40 AEAB C[C@@H](O)c1ccnc2ccccc12 33823178 DSIDLSUPGTYHPZ-MRVPVSSYSA-N 173.215 2.288 0 40 AEAB O=C(O)c1ccc2c(c1)CCCS2 34111486 PHVOWSWKOIJFSV-UHFFFAOYSA-N 194.255 2.423 0 40 AEAB Oc1ccccc1[C@@H]1CCCO1 34213911 NGIMVPGMYWVCAE-JTQLQIEISA-N 164.204 2.244 0 40 AEAB CC(C)CCc1nc(C(=O)O)cs1 36220725 MJRIPLBETMPHQK-UHFFFAOYSA-N 199.275 2.430 0 40 AEAB COc1cc(C)ccc1[C@@H](C)N 37184023 RMSCGKQKPMOHRD-MRVPVSSYSA-N 165.236 2.023 0 40 AEAB Nc1ccc(Cl)c2cc[nH]c12 38857503 FLJZKLZISUPONA-UHFFFAOYSA-N 166.611 2.404 0 40 AEAB OCCc1ccc2sccc2c1 39294641 DSZAQLDIEKUEMB-UHFFFAOYSA-N 178.256 2.436 0 40 AEAB CCO[C@H](CN)c1ccc(C)cc1 42906857 IITFNNKQOMMYBF-LLVKDONJSA-N 179.263 2.031 0 40 AEAB C[C@]1(c2c(F)cccc2F)CCNC1 51955021 OOKXCWYOWWCFGF-NSHDSACASA-N 197.228 2.216 0 40 AEAB O=C1CCCOc2cc(F)cc(F)c21 54931942 CIIKURZNKXRZJL-UHFFFAOYSA-N 198.168 2.320 0 40 AEAB Fc1ccc(-c2cc(F)[nH]n2)cc1 64220147 JIEMGVKBJUHBRO-UHFFFAOYSA-N 180.157 2.355 0 40 AEAB N[C@H]1CCc2c(Cl)cc(F)cc21 95785804 NCUSFGVNQSDSHF-VIFPVBQESA-N 185.629 2.425 0 40 AEAB C[C@@H]1CCNc2c(O)cccc21 95829729 QJHMORDTGANZOL-SSDOTTSWSA-N 163.220 2.311 0 40 AEAB Cc1ccc2cc(F)cc(O)c2n1 96024914 HFLQAZUNFSXRSR-UHFFFAOYSA-N 177.178 2.388 0 40 AEAB COC(=O)[C@@]12CC[C@](C)(C1)C2(C)C 103708497 OHDQOYATFQAQKB-GHMZBOCLSA-N 182.263 2.376 0 40 AEAB c1cc2c(c(C3CC3)c1)OCO2 199441557 FQFSPBDMEBQMEN-UHFFFAOYSA-N 162.188 2.293 0 40 AEAB CCC(CC)NC(=O)c1cccnc1 225433022 GTIXDHDFYGIOHX-UHFFFAOYSA-N 192.262 2.000 0 40 AEAB Cc1onc2c1C(=O)CC(C)(C)C2 294585 WIEVVHHBMZEBFR-UHFFFAOYSA-N 179.219 2.138 0 40 AEAB CCCC(=O)Nc1ccccc1OC 362084 QVIZZPNBLFFJKG-UHFFFAOYSA-N 193.246 2.434 0 40 AEAB COC(=O)Nc1cccc(C)c1C 396603 BZYNNUKPJKITSL-UHFFFAOYSA-N 179.219 2.482 0 40 AEAB Cc1ccsc1-c1ccnc(N)n1 1384212 FQQZSGNHBBJFAY-UHFFFAOYSA-N 191.259 2.096 0 40 AEAB C[C@H]1CO[C@](C)(Cc2ccccc2)O1 1566529 UWMOKVJOXOJKIX-JQWIXIFHSA-N 192.258 2.381 0 40 AEAB CN(C)CCCC(=O)c1ccccc1 5165878 BGDALPKATCCTCQ-UHFFFAOYSA-N 191.274 2.211 0 40 AEAB CC(C)=C1SC(=S)N=C1O 8971986 MZEPNNPNBSNIER-UHFFFAOYSA-N 173.262 2.269 0 40 AEAB Cc1ccc(C(=O)NC2CC2)cc1F 12904578 MPKSRRBOBGAKGU-UHFFFAOYSA-N 193.221 2.026 0 40 AEAB C1CCC(CCO[C@H]2CCNC2)CC1 14631997 UFSRMGOWOSUGOH-LBPRGKRZSA-N 197.322 2.335 0 40 AEAB Fc1cccc(NC[C@H]2CCCO2)c1 20051077 MBDCJUPGRZBBFZ-LLVKDONJSA-N 195.237 2.417 0 40 AEAB COc1ccccc1/C(C)=C/C(=O)O 20259916 UWTDXUCLTQHOJU-BQYQJAHWSA-N 192.214 2.183 0 40 AEAB in-vitro CCn1c(Cl)nc2c1CCCC2 22126215 MYPPWFPCDWMXRH-UHFFFAOYSA-N 184.670 2.435 0 40 AEAB Fc1cccc(CNC2CC2)c1F 35054700 INJAMPFEUYMVHZ-UHFFFAOYSA-N 183.201 2.217 0 40 AEAB CCC[C@H](N)C1CCCC1 37466949 FIFGMKPLENXJCW-VIFPVBQESA-N 141.258 2.304 0 40 AEAB in-vitro CNCCCc1ccc(F)c(F)c1 62720259 ZNCRZHNZPPEEIC-UHFFFAOYSA-N 185.217 2.117 0 40 AEAB Cc1ccc([C@H]2C[C@@H]2CO)cc1 70452908 CWMCGMSXNIYQJJ-GHMZBOCLSA-N 162.232 2.091 0 40 AEAB CCO[C@H]1CC(=O)C1(CC)CC 72266684 NEEWANCNGWBSNC-VIFPVBQESA-N 170.252 2.171 0 40 AEAB in-vitro CC[C@H]1CN(C)c2ccccc2CN1 74941942 ODVFFHXGAPVFAD-NSHDSACASA-N 190.290 2.005 0 40 AEAB in-vitro CCCCNc1nn(C(C)C)cc1N 95836742 KVGYNDZARYCSEI-UHFFFAOYSA-N 196.298 2.258 0 40 AEAB CN1[C@@H](c2ccccc2)C1(C)C 169798855 SOJLUMSKGCNGIB-NUHJPDEHSA-N 161.248 2.452 0 40 AEAB CC[C@H](C)n1ccc(CNC)c1 223692568 WTOZFWGKTXTJSM-VIFPVBQESA-N 166.268 2.179 0 40 AEAB Clc1cn[nH]c1C1CCC1 252481636 CPTKZVJLYZFKEZ-UHFFFAOYSA-N 156.616 2.331 0 40 AEAB Cc1nccnc1OCC1CC=CC1 585652286 WWWPYTIIWMEHBQ-UHFFFAOYSA-N 190.246 2.130 0 40 AEAB C[C@H](O)c1cccc2c1CC=C2 953000935 VJACGHCPRBZLMS-QMMMGPOBSA-N 160.216 2.309 0 40 AEAB Fc1cc2[nH]ccc2nc1Cl 953063206 IQBOPYKDZUJZTR-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB CCOc1ccc(NC)cc1 2524741 URTYQKUVSRCNAL-UHFFFAOYSA-N 151.209 2.127 0 40 AEAB in-vitro CC(C)c1ccc(NC(N)=S)cc1 2528136 HYJQJTWSGAJMDV-UHFFFAOYSA-N 194.303 2.466 0 40 AEAB in-vitro CNCc1ccc([C@@H]2C[C@H]2C)o1 4219171 MYVUMGMKLHZXHI-VXNVDRBHSA-N 165.236 2.122 0 40 AEAB in-vitro CCCC(=O)NCc1cccs1 6039190 GQINGVFITOTQOL-UHFFFAOYSA-N 183.276 2.164 0 40 AEAB CO/C=C\c1ccc2c(c1)OCO2 8655206 CYLPXUHJWJWYJJ-PLNGDYQASA-N 178.187 2.032 0 40 AEAB O=Cc1cccc(OCC2CC2)c1 19735463 ZBNWASQXYKQQPC-UHFFFAOYSA-N 176.215 2.288 0 40 AEAB in-vitro O=C1CCSc2cc(F)ccc2N1 45920966 DCCPCYAGFHFTPP-UHFFFAOYSA-N 197.234 2.260 0 40 AEAB COC(=O)c1ccc(F)c(C)c1F 49587137 HOGRLWSBORVTPT-UHFFFAOYSA-N 186.157 2.060 0 40 AEAB CNC[C@@H]1C[C@H]1c1ccccc1F 54588813 WLPJDPNIDHWQIC-WCBMZHEXSA-N 179.238 2.149 0 40 AEAB F/C=C(\F)C(F)(F)F 63146256 DMUPYMORYHFFCT-UPHRSURJSA-N 132.031 2.329 0 40 AEAB Nc1cnc(Cc2ccccc2)s1 64874401 GKDIXGQSEORQBY-UHFFFAOYSA-N 190.271 2.316 0 40 AEAB CCO[C@@H]1C[C@@H](NC)C12CCCCC2 71372497 NXIYSFLIKCOGGU-GHMZBOCLSA-N 197.322 2.334 0 40 AEAB in-vitro CC[C@]1(c2ccccc2)COC(=O)N1 72417690 VXDWPEZDUPCGTM-LLVKDONJSA-N 191.230 2.032 0 40 AEAB CC1(C)CCc2cccc(N)c2O1 75567620 FZDGOWFFLVQMNI-UHFFFAOYSA-N 177.247 2.372 0 40 AEAB in-vitro O=C(O)C1(c2ccccc2)CC=CC1 83740439 IDXUGMAYUHNDQD-UHFFFAOYSA-N 188.226 2.359 0 40 AEAB NCC[C@H]1C[C@@H]1c1ccccc1 95093968 YTMZXULWGKVGFM-WDEREUQCSA-N 161.248 2.139 0 40 AEAB COC(=O)[C@@H]1C[C@@]23CCC[C@]12CC3 103853765 GNGRRAWFNMELKJ-LSJOCFKGSA-N 180.247 2.130 0 40 AEAB Cc1ccc(N[C@@H]2CC[C@@H]2O)c(C)c1 585298936 TYWJYVDOSSBSCM-NEPJUHHUSA-N 191.274 2.239 0 40 AEAB CC1(C)C[C@H]1C(=O)N[C@@H]1CCC[C@H]1F 1776001643 DSTBHPLFSQXVQI-DJLDLDEBSA-N 199.269 2.039 0 40 AEAB Cn1cc(-c2cc(F)cc(F)c2)cn1 1503035 NAKDGJJJTQOGRJ-UHFFFAOYSA-N 194.184 2.365 0 40 AEAB CC1(C)C=CC=C(C(=O)O)C=C1 1669506 JHHXPQAUADQJBQ-UHFFFAOYSA-N 164.204 2.150 0 40 AEAB COC(=O)[C@]1(C)C=Cc2ccccc21 3848277 BKSCJMPAQQVXRE-GFCCVEGCSA-N 188.226 2.144 0 40 AEAB CCOc1ccc2c(c1)CCN[C@@H]2C 4777746 BKAIMJONPIPVJG-SECBINFHSA-N 191.274 2.292 0 40 AEAB C[C@H](N)c1ccc2c(c1)CCC2 4944070 AIZOWKLMMYHPJI-QMMMGPOBSA-N 161.248 2.195 0 40 AEAB in-vitro CC(C)CSc1ncc(C=O)cn1 6678090 SOKKVDAOKZVIGD-UHFFFAOYSA-N 196.275 2.037 0 40 AEAB in-vitro CNc1ccc(SC)cc1 15446554 MYSBCDNQBNCKGJ-UHFFFAOYSA-N 153.250 2.450 0 40 AEAB in-vitro N[C@@H]1CCc2c1[nH]c1ccccc21 20217077 ZCRSTOXGLODCIE-SECBINFHSA-N 172.231 2.114 0 40 AEAB C1CC[C@@H]2CCCC[C@H]2NC1 21376571 CFCCVPRUHJVDLO-VHSXEESVSA-N 153.269 2.319 0 40 AEAB C[C@@H](N)Cc1nc2ccccc2s1 26516476 KMRRDPCZPJICFO-SSDOTTSWSA-N 192.287 2.186 0 40 AEAB NCc1cccc(-c2cccnc2)c1 33428439 LJBZNEQDDZADCX-UHFFFAOYSA-N 184.242 2.207 0 40 AEAB in-vitro CC(C)C[C@H]1CCC(=O)C1 34477604 HVLJAVCVDGMFKX-MRVPVSSYSA-N 140.226 2.402 0 40 AEAB in-vitro Fc1ccccc1CNc1cn[nH]c1 35763759 PDSIYANAENEXNZ-UHFFFAOYSA-N 191.209 2.161 0 40 AEAB in-vitro C/C=C/[C@@H](C)NC(=O)OC(C)(C)C 36459183 VYBCRIWHFRNYAQ-HYDMIIDASA-N 185.267 2.476 0 40 AEAB Fc1cc2c(cc1Cl)CCN2 38530183 NKLSUJDEJYVNPZ-UHFFFAOYSA-N 171.602 2.447 0 40 AEAB Cc1cc([C@H](C)C(=O)O)c(C)o1 40740296 VRBWDWLCLDOQOB-LURJTMIESA-N 168.192 2.085 0 40 AEAB in-vitro COc1ccc(-n2cc(C)cn2)cc1 62986788 RJKUIBLCDHBGSA-UHFFFAOYSA-N 188.230 2.189 0 40 AEAB in-vitro CCOc1ccc([C@H]2C[C@@H]2CO)cc1 70453312 HSFPALAWKRAGOX-ZYHUDNBSSA-N 192.258 2.181 0 40 AEAB Cc1cc(C2=NCCCC2)ccn1 72221397 YJNUKQIEXNLQPF-UHFFFAOYSA-N 174.247 2.363 0 40 AEAB CC(=O)[C@@H](C)C(=O)c1ccc(F)cc1 77278652 AFQIVNXEPBPZJZ-SSDOTTSWSA-N 194.205 2.234 0 40 AEAB C[C@H]1CNC[C@H](c2ccccc2)C1 82868723 LWWZHBFSFLPGPG-ZYHUDNBSSA-N 175.275 2.400 0 40 AEAB C[C@H]1C[C@H]1c1ccc(N)cc1 96515643 GQDWTBBLNGSBTN-OIBJUYFYSA-N 147.221 2.392 0 40 AEAB CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CC=C[C@H]21 100227288 RGVQNSFGUOIKFF-RNWYCLNJSA-N 192.258 2.150 0 40 AEAB NC[C@@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 100742541 ARWZOMADXPOLDP-UKKRHICBSA-N 165.280 2.162 0 40 AEAB CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@H]21 100935920 BJLRAKFWOUAROE-RNWYCLNJSA-N 192.258 2.150 0 40 AEAB CC1(C)/C(=C/CO)[C@H]2CC[C@H]1C2 104327959 JGDHOHFQJJATNG-YZSFECFPSA-N 166.264 2.361 0 40 AEAB Fc1ccc(CNCC2CC2)s1 238856205 VJKVQSJBYWOBQS-UHFFFAOYSA-N 185.267 2.387 0 40 AEAB CCCN(CCC)C(=S)S 1636706 BQCRLWBELMWYQA-UHFFFAOYSA-N 177.338 2.323 0 40 AEAB CC[C@H]1C[C@@H](O)c2ccccc2O1 1700496 IOYMHUMHEGERFJ-WCBMZHEXSA-N 178.231 2.281 0 40 AEAB CC(C)OC(=O)NCc1cccs1 1734877 VQDYUIIWZPLZBV-UHFFFAOYSA-N 199.275 2.383 0 40 AEAB CCOC(=O)/C(C)=C/C(F)(F)F 2556473 PQNRXTIKMSOZQI-SNAWJCMRSA-N 182.141 2.058 0 40 AEAB Cc1cc(Cl)ccc1OCCCN 19505408 QTKBNOAFNIFUMP-UHFFFAOYSA-N 199.681 2.376 0 40 AEAB in-vitro C[C@@H](O)[C@H]1C[C@@H]1c1ccc(F)cc1 20392328 HDAPNNIUBGXYGN-AVPPRXQKSA-N 180.222 2.310 0 40 AEAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1 32975900 NSASXFCSZAZNRE-GMSGAONNSA-N 193.221 2.420 0 40 AEAB CC(=O)[C@H]1C[C@@H]1c1ccsc1 34973129 WNKJETIIERNVMD-RKDXNWHRSA-N 166.245 2.441 0 40 AEAB CCC1(O)CCCCCC1 37376056 HFJNAXHQXCYZCK-UHFFFAOYSA-N 142.242 2.482 0 40 AEAB O=[N+]([O-])/C=C/C1CCCCC1 38234029 KCZCKIXXDUBFDC-VOTSOKGWSA-N 155.197 2.357 0 40 AEAB O=C1NC[C@H](c2ccc(Cl)cc2)O1 41209193 YYDPCJMGIXOELE-MRVPVSSYSA-N 197.621 2.121 0 40 AEAB N[C@H](CC(F)F)c1ccccc1 54681573 OIMJQEDMHQJITI-MRVPVSSYSA-N 171.190 2.342 0 40 AEAB CC(C)(Cc1ccc(O)cc1)C(=O)O 60160483 AQQPNKHRKGOPQX-UHFFFAOYSA-N 194.230 2.046 0 40 AEAB in-vitro COCCOc1ccc(C)cc1C 70233893 HYXYCBXJVYGXAJ-UHFFFAOYSA-N 180.247 2.329 0 40 AEAB Cc1c(F)cccc1[C@H]1C[C@H]1C(=O)O 70452844 WFQQUHIWMAQMQI-RKDXNWHRSA-N 194.205 2.322 0 40 AEAB Cc1nc(Cl)c(C(=O)O)c(C)c1C 84226818 WNCIRSTWZOIGBK-UHFFFAOYSA-N 199.637 2.358 0 40 AEAB CCCOc1cc(F)cc(C=O)c1 95732315 KXRCRXMCOAQEEZ-UHFFFAOYSA-N 182.194 2.427 0 40 AEAB C1CC(CC2CC3(CNC3)C2)C1 96509210 UXKDCCYKJFQKPW-UHFFFAOYSA-N 165.280 2.176 0 40 AEAB Cc1cc(C)nc(OC2CCC2)n1 585650952 IUCSAZUYAIRMLL-UHFFFAOYSA-N 178.235 2.025 0 40 AEAB Cc1n[nH]c(C)c1-c1ccoc1 618255096 XDZAYZNZHVBTFA-UHFFFAOYSA-N 162.192 2.287 0 40 AEAB Cc1ccc2c(c1)CCC2 2040257 RFXBCGVZEJEYGG-UHFFFAOYSA-N 132.206 2.484 0 40 AEAB in-vitro C[C@@H](N)c1nc(C(C)(C)C)cs1 3709137 FLWXMRRARGBNSW-ZCFIWIBFSA-N 184.308 2.460 0 40 AEAB in-vitro CCCNC(=O)Nc1ccc(F)cc1 5951915 GNFKPGAXSAUKOK-UHFFFAOYSA-N 196.225 2.357 0 40 AEAB O=Cc1csc(-c2cccnc2)n1 19723119 UTFHURULTRKXDB-UHFFFAOYSA-N 190.227 2.018 0 40 AEAB in-vitro C[C@H](O)CC(=O)Sc1ccccc1 26522338 PEUCMDBRULVFDB-QMMMGPOBSA-N 196.271 2.076 0 40 AEAB Nc1cccc2ccsc12 34361594 XATYIBVSSKQMDX-UHFFFAOYSA-N 149.218 2.484 0 40 AEAB OCCc1c[nH]c2c(Cl)cccc12 71487243 UYXLBSLCMNIDTL-UHFFFAOYSA-N 195.649 2.356 0 40 AEAB Cc1cnnc2ccc(F)cc12 85398976 UUUOZVSSMNBSEH-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB Cc1ccc(-c2cc(O)no2)cc1 96529629 AWYXDNPIIRBIMO-UHFFFAOYSA-N 175.187 2.356 0 40 AEAB c1cnc2nc3c(cc2c1)CCC3 149613854 XWNBLHIYRXEHPR-UHFFFAOYSA-N 170.215 2.119 0 40 AEAB O=C(CC1CC1)N1C[C@@H]2CCC[C@H]2C1 335678649 IGLGJOHSCRWYLM-QWRGUYRKSA-N 193.290 2.045 0 40 AEAB CC(=CC(=O)O)c1ccccc1 1857791604 PEXWJYDPDXUVSV-UHFFFAOYSA-N 162.188 2.175 0 40 AEAB CCS(=O)(=O)/C=C/c1ccccc1 1675121 NTSXTOJBZHNQGP-CMDGGOBGSA-N 196.271 2.092 0 40 AEAB CC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2 6562816 IVVSGCMAIALZMK-KXUCPTDWSA-N 150.221 2.178 0 40 AEAB O=Cc1cc(C2CC2)ccc1O 16947220 LUTOXCDAYQERLZ-UHFFFAOYSA-N 162.188 2.082 0 40 AEAB C/C=C\C(=O)OC[C@@H](C)CC 17313666 YHWIMMVDAHWTBE-HORMHSFOSA-N 156.225 2.152 0 40 AEAB Cc1cccc(OCCNC(C)C)c1 19737971 KTJJUEVOOLHUFF-UHFFFAOYSA-N 193.290 2.372 0 40 AEAB CC[C@H](C)CNC[C@H]1CCCN1CC 20091988 YDGZVZMIRHOJPM-NWDGAFQWSA-N 198.354 2.106 0 40 AEAB CC(C)CCc1cc(=O)[nH]c(=S)[nH]1 20468587 BUQBTRCABHMERI-UHFFFAOYSA-N 198.291 2.021 0 40 AEAB CC1(C)CC(=O)c2c[nH]cc2C1 22126527 VECKQDFEWIRYQJ-UHFFFAOYSA-N 163.220 2.170 0 40 AEAB C/C=C(\NC(C)=O)c1ccccc1 34567567 WRGOKDJBSMGUDP-JYOAFUTRSA-N 175.231 2.184 0 40 AEAB CCOC(=O)c1ncc(C(C)(C)C)o1 36437187 XJAFBPCIGZMUPR-UHFFFAOYSA-N 197.234 2.149 0 40 AEAB CC(C)(OCc1ccccc1)C(=O)O 41921616 WYFBQEOUPVFUFS-UHFFFAOYSA-N 194.230 2.066 0 40 AEAB Cc1cc(N(C)C(C)C)nc(Cl)n1 52814205 PMBHDVWMJSUXPY-UHFFFAOYSA-N 199.685 2.283 0 40 AEAB Cc1ccc2c(c1)S[C@H](C)C(=O)N2 73647399 LRPLNQQOYGQNHL-SSDOTTSWSA-N 193.271 2.428 0 40 AEAB O=Cc1cc2occc2s1 75426547 BFQHBPTXQILGQF-UHFFFAOYSA-N 152.174 2.307 0 40 AEAB CSc1ccc(F)cc1CO 82617020 HCPXRZNGKJUOSV-UHFFFAOYSA-N 172.224 2.040 0 40 AEAB CCOc1c(CNC)ccc(C)c1C 95094894 PWJYGUYLPANAIH-UHFFFAOYSA-N 193.290 2.422 0 40 AEAB CC(C)CCC1CC(CO)C1 96511766 YOJBSRAOPOLGLD-UHFFFAOYSA-N 156.269 2.441 0 40 AEAB Cc1cccc(-n2nc(C)cc2O)c1 100968394 NCCAQJGPXDQZNI-UHFFFAOYSA-N 188.230 2.195 0 40 AEAB COC(=O)/C=C/c1cccc(F)c1F 133841957 JXNDWCFVMLOUHP-AATRIKPKSA-N 198.168 2.151 0 40 AEAB CCCC[C@@H]1C[C@H](O)CN1C(C)C 217880352 SIZFEMMXJFRNBW-MNOVXSKESA-N 185.311 2.020 0 40 AEAB COCOc1c(F)cccc1Cl 307577005 LCJNUPCCWIRBIL-UHFFFAOYSA-N 190.601 2.462 0 40 AEAB CC(C)=CCOc1ccc(C)nn1 1775974173 XPHHDPRNUMPFID-UHFFFAOYSA-N 178.235 2.130 0 40 AEAB CCCCCC(=O)OCCOCC 1696843 NIJUAKHAKPXNGH-UHFFFAOYSA-N 188.267 2.146 0 40 AEAB CC(=O)O[C@@H](C)Cc1ccccc1 2038881 LOHDWLZDQXQLJA-VIFPVBQESA-N 178.231 2.181 0 40 AEAB O=C1CCSc2sccc21 2575296 QHIWYFNTGCSHTG-UHFFFAOYSA-N 170.258 2.427 0 40 AEAB Cc1cc(C)cc(N[C@@H](C)C(=O)O)c1 4244775 HAGIIYMZPYANKO-VIFPVBQESA-N 193.246 2.188 0 40 AEAB CCCCSCCSC(=N)N 4343286 JDYOFYCELLNZLT-UHFFFAOYSA-N 192.353 2.146 0 40 AEAB CC(C)CC(=O)N1CCCCCC1 4726976 WSAFHDPKLKXLDO-UHFFFAOYSA-N 183.295 2.435 0 40 AEAB CNC(=N)Cc1cccc(Cl)c1 15424046 LMTFSCSGDMPMJK-UHFFFAOYSA-N 182.654 2.079 0 40 AEAB O=C(c1cccnc1)C1CCCC1 34257090 HRVCQBYLXUYLBL-UHFFFAOYSA-N 175.231 2.455 0 40 AEAB CCC(CC)CC(C)=O 39260129 QKMFSGUNPGTQPT-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB CNC[C@@H]1C[C@H]1c1cccc(C)c1 54588312 HHEGRLGQMVFFGO-RYUDHWBXSA-N 175.275 2.318 0 40 AEAB CC/C=C\Br 56960505 IUXHPSPHPKXTPA-ARJAWSKDSA-N 135.004 2.305 0 40 AEAB C[C@@H](O)[C@H]1C[C@@H]1c1cccs1 62713834 XHDAKSVCDXTSFX-PRJMDXOYSA-N 168.261 2.232 0 40 AEAB O=C(O)[C@H]1CCCC2(CC2)C1 84304475 ZOQQTCPUNHQTIR-ZETCQYMHSA-N 154.209 2.041 0 40 AEAB in-vitro O=C(O)c1cc(F)cc(OC2CC2)c1 95741908 QDQKCNGTPKJIKE-UHFFFAOYSA-N 196.177 2.065 0 40 AEAB CC(=O)[C@@H]1CCCC[C@H]1F 107265773 UBMMGRMEILCTDM-JGVFFNPUSA-N 144.189 2.104 0 40 AEAB c1ccc(Oc2cccnc2)nc1 149223036 QXSVCWNKFFTUQG-UHFFFAOYSA-N 172.187 2.269 0 40 AEAB COc1cncc(C(F)F)c1 238344594 PLSYGVXSVHDKLK-UHFFFAOYSA-N 159.135 2.028 0 40 AEAB C[n+]1ccc(/C=C/c2ccccc2)cn1 1565702 HFULMPDIZPVNFI-BQYQJAHWSA-N 197.261 2.077 0 40 AEAB CC(C)COC(=O)NC(C)(C)C 1690142 PLVBFABTNLGKPN-UHFFFAOYSA-N 173.256 2.167 0 40 AEAB CC(C)COC(=O)c1ccccc1N 2036798 ILCLJQFCMRCPNM-UHFFFAOYSA-N 193.246 2.082 0 40 AEAB endogenous,in-man CCc1cccc2sc(NN)nc12 2533888 BNZGZZYSWJVHQS-UHFFFAOYSA-N 193.275 2.144 0 40 AEAB Fc1cncc(C2CC2)c1 18899188 DVGSKYUBVFLFRA-UHFFFAOYSA-N 137.157 2.098 0 40 AEAB c1ccc(CCCNC2CC2)cc1 19390812 ACPJCRHESGJXKN-UHFFFAOYSA-N 175.275 2.371 0 40 AEAB CCn1c(N)nc2cc(Cl)ccc21 36889665 IENZKHQOAZUDKM-UHFFFAOYSA-N 195.653 2.292 0 40 AEAB in-vitro Cc1cc(F)cc2c(N)ccnc12 50843867 YNWFNUQWJUGYKK-UHFFFAOYSA-N 176.194 2.265 0 40 AEAB CSc1nnc(C(C)C)n1C1CC1 72301269 VTOZSPRQTKIFRE-UHFFFAOYSA-N 197.307 2.458 0 40 AEAB COC(=O)c1cc(Cl)cc(N)c1C 85210450 RGXZOGNUNHYYLK-UHFFFAOYSA-N 199.637 2.017 0 40 AEAB in-vitro O=C(O)C1(CC2CCC2)CC1 86350360 CQWSAHIVDKBHHH-UHFFFAOYSA-N 154.209 2.041 0 40 AEAB CC(=O)OC1=C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]21 95863192 NCAKJDRPFIITTK-VPOLOUISSA-N 190.242 2.275 0 40 AEAB CC(C)[C@@H]1C(=O)OC[C@@H]1C(C)C 95949866 WGLYDASREZRSJZ-BDAKNGLRSA-N 170.252 2.088 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)[C@H](O)C1 103211661 ULJXKUJMXIVDOY-IVZWLZJFSA-N 156.269 2.440 0 40 AEAB endogenous,in-man CC1=C2C=CC=C3C=CC=C(N1)[C@@H]32 584578436 VILVWIZKGBLEDO-LBPRGKRZSA-N 169.227 2.430 0 40 AEAB in-vitro Sc1ccc2nncc(S)c2c1 1693142 GUHCAUVWTGZWOL-UHFFFAOYSA-N 194.284 2.207 0 40 AEAB CCO[C@H]1OCCCC1(C)C 5031403 FRGBAYZFKUCJID-QMMMGPOBSA-N 158.241 2.186 0 40 AEAB ONc1ccccc1Cl 6095395 JBGGHWCSFZVUFV-UHFFFAOYSA-N 143.573 2.141 0 40 AEAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccsc1 20594606 OKWLSGLYGFANEW-BWVDBABLSA-N 167.277 2.199 0 40 AEAB CC(C)n1cccc1/C=C/C(=O)O 31935913 CEQJHVMWCFFMPU-AATRIKPKSA-N 179.219 2.167 0 40 AEAB CCOC(=O)/C=C/CC(F)(F)F 34467217 OSBSWFYMPMCZIA-ONEGZZNKSA-N 182.141 2.058 0 40 AEAB in-vitro CC(C)c1nccn1[C@H](C)CC(=O)O 35741240 GYXAIYKGSKSEMS-MRVPVSSYSA-N 196.250 2.042 0 40 AEAB C=CC(=O)N[C@@H](C)c1cccs1 36334786 FPXHYUPQEIHCAE-ZETCQYMHSA-N 181.260 2.111 0 40 AEAB Cc1cccc([C@H]2C[C@@H]2C(=O)O)c1C 43314412 RQHJBMMNVBUAHV-MNOVXSKESA-N 190.242 2.492 0 40 AEAB C[C@@H](CSC(=N)N)c1ccccc1 71980722 JPWLSUNDHYBFDC-QMMMGPOBSA-N 194.303 2.417 0 40 AEAB CC1(C)CN[C@H]2CCCC[C@H]21 76589740 FYIBXGADAOXNGQ-BDAKNGLRSA-N 153.269 2.175 0 40 AEAB CC[C@@H](O)c1ccc(COC)cc1 83969691 ZXMOMIVIGWYPRD-LLVKDONJSA-N 180.247 2.276 0 40 AEAB Cc1cccc2c1NC(=O)C(C)(C)O2 84768753 VBIDAHLYTPCYTP-UHFFFAOYSA-N 191.230 2.105 0 40 AEAB CC(C)Cc1scnc1C(=O)O 85389436 HTSGEWXPSPLSGU-UHFFFAOYSA-N 185.248 2.040 0 40 AEAB CSc1ccccc1C[C@@H](C)O 96543459 YHQPFWFBGNOQAL-MRVPVSSYSA-N 182.288 2.332 0 40 AEAB COC(=O)CCCCCN=[N+]=[N-] 140014361 FHRVYLAQXXKHAN-UHFFFAOYSA-N 171.200 2.030 0 40 AEAB CC1C[C@@H](F)C[C@H](F)C1 142520494 VYSGGVJZZXNONI-RNFRBKRXSA-N 134.169 2.483 0 40 AEAB COC1=NC(C)(C)Cc2ccccc21 225747181 LXHATVZMZZFACD-UHFFFAOYSA-N 189.258 2.414 0 40 AEAB CCc1nc(Cl)c(Cl)[nH]1 1756172 QCJPFRGDWAGMDB-UHFFFAOYSA-N 165.023 2.279 0 40 AEAB CCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1CC2 2169285 INGCFUDUPJPKMI-IVZWLZJFSA-N 180.247 2.152 0 40 AEAB in-vitro Cc1cccc(C(=O)N2CCCC2)c1 3196032 LTUWAHJBVDUCBO-UHFFFAOYSA-N 189.258 2.231 0 40 AEAB C[C@H](N)c1nc2cc(Cl)ccc2[nH]1 11567886 CJBPHHBATSLCHJ-YFKPBYRVSA-N 195.653 2.236 0 40 AEAB O=C1CCC(C2CC2)CC1 18851673 BZEVMMGVLPTAFZ-UHFFFAOYSA-N 138.210 2.156 0 40 AEAB C[C@@H]1[C@H]2C[C@H](CC23OCCO3)C1(C)C 34529326 WHQKRYIZYBWNIB-OPRDCNLKSA-N 196.290 2.432 0 40 AEAB CC(C)Oc1ccc(F)cc1C(=O)O 37234452 YCWZSFGEQXPKKV-UHFFFAOYSA-N 198.193 2.311 0 40 AEAB Cc1ccc([C@@H](C)O)cc1F 37465483 FHLXVZWMYWRBTO-SSDOTTSWSA-N 154.184 2.187 0 40 AEAB CC[C@@H](C)n1nc(C)c(C=O)c1C 40930732 JWQFGSNYTCIOFY-SSDOTTSWSA-N 180.251 2.283 0 40 AEAB O[C@H](c1ccccc1F)C1CC1 41168017 GVXZWEHGCLOGAI-JTQLQIEISA-N 166.195 2.269 0 40 AEAB O=C1CCCC[C@@H]1C(=O)c1ccco1 43651237 JAPWLIQHRLXBEU-QMMMGPOBSA-N 192.214 2.222 0 40 AEAB CC(F)(Cl)Cl 45329269 FRCHKSNAZZFGCA-UHFFFAOYSA-N 116.950 2.107 0 40 AEAB COC[C@@H](C)Nc1ccccc1F 53172276 DLCOWQFHXZBBFG-MRVPVSSYSA-N 183.226 2.273 0 40 AEAB CCOc1ccc2c(c1)C=CCO2 62702038 QGZCFKODODJHMQ-UHFFFAOYSA-N 176.215 2.491 0 40 AEAB C[C@H](CSC(=N)N)c1ccccc1 71980723 JPWLSUNDHYBFDC-MRVPVSSYSA-N 194.303 2.417 0 40 AEAB C[C@H](C(=O)O)[C@@H](C)C(C)(C)C 75543856 IWQGPFOFKOXBRP-NKWVEPMBSA-N 158.241 2.389 0 40 AEAB CCOc1nccc2occc12 80442818 LROOMTFYVOTNBQ-UHFFFAOYSA-N 163.176 2.227 0 40 AEAB OC[C@@H]1CC[C@@H]1c1ccccc1 217790522 XPEWLYMCTANANV-WDEREUQCSA-N 162.232 2.173 0 40 AEAB CCCc1ccc(CNCC)n1C 226020648 HXJJICLYEKRXGG-UHFFFAOYSA-N 180.295 2.087 0 40 AEAB CCCCC[C@@H](C)N1CCNC[C@H]1C 238808739 VXCGWSZMVQMRRH-VXGBXAGGSA-N 198.354 2.249 0 40 AEAB C[C@H](N)[C@H]1C[C@H]1c1ccccc1F 242543271 JURZJMPVFVQRJY-SFGNSQDASA-N 179.238 2.276 0 40 AEAB CC(C)CNc1ccn(C(F)F)n1 256054976 YPDHOAHQWHRXSA-UHFFFAOYSA-N 189.209 2.346 0 40 AEAB C=CC(=O)Nc1cccc(Cl)c1 1689100 NZXQEWMZAUGCLB-UHFFFAOYSA-N 181.622 2.465 0 40 AEAB in-vitro CC1(C)[C@@H]2CC[C@H]1[C@](C)(O)C2 2129241 YXIIIGJOEDNXOJ-NQMVMOMDSA-N 154.253 2.194 0 40 AEAB biogenic CC[C@@H](C)CCCCO 2522741 KFARNLMRENFOHE-MRVPVSSYSA-N 130.231 2.195 0 40 AEAB CC1=C[C@@H]2[C@H](C[C@@H]1CO)C2(C)C 4024398 LUYUYAZOPRAIRX-BBBLOLIVSA-N 166.264 2.217 0 40 AEAB biogenic C[C@@H]1[C@H]2C[C@H](C[C@@]2(C)O)C1(C)C 4837376 WBRVSUFURREMCX-TURQNECASA-N 168.280 2.440 0 40 AEAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1NCCO 5051771 UEOWJXFTQUIPJC-SDDRHHMPSA-N 199.338 2.029 0 40 AEAB CCNC(=S)Nc1ccccc1C 5868404 SEKFQSVIMMYWNA-UHFFFAOYSA-N 194.303 2.301 0 40 AEAB Cc1ccc([C@H](N)c2cccnc2)cc1 6677929 AKNMQRAKXSIYTE-ZDUSSCGKSA-N 198.269 2.438 0 40 AEAB C1CCC(OC[C@H]2CCCNC2)CC1 19486432 KOJMRNSDZZBPQS-NSHDSACASA-N 197.322 2.335 0 40 AEAB Oc1ccccc1-c1ncco1 34273410 OKJDRGLFCIXKST-UHFFFAOYSA-N 161.160 2.047 0 40 AEAB Clc1ccnc(C2CC2)n1 36882183 GNRIZSOSSWDACM-UHFFFAOYSA-N 154.600 2.007 0 40 AEAB in-vitro Cc1ccc2cccnc2c1C(=O)O 39121343 YESWBAYAPYBVQO-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB in-vitro Cc1cccc2ccc(C(=O)O)nc12 39220198 NVWDRVVQHUVVER-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB Cc1ccc(NCC(C)(C)C)nn1 41045169 NWDPDBONNYACCE-UHFFFAOYSA-N 179.267 2.243 0 40 AEAB CC(C)[C@H]1CCc2nc(N)sc2C1 54554427 YEWYUIHXSURGCG-ZETCQYMHSA-N 196.319 2.486 0 40 AEAB Cc1ccc(SC2CNC2)cc1 54931747 BYSYVHAXGXUBLE-UHFFFAOYSA-N 179.288 2.059 0 40 AEAB Cn1c(C=O)ccc1Cc1ccccc1 72324040 CSUMBMUENPXDJZ-UHFFFAOYSA-N 199.253 2.428 0 40 AEAB Cc1cnc2c(F)cccc2n1 98175260 UUYDIMIBZBZJQS-UHFFFAOYSA-N 162.167 2.077 0 40 AEAB C1=C[C@H]2[C@H]3C[C@@H]3[C@H]1[C@H]1CSC[C@H]21 103935990 MYTXITCCZAOBDG-HGQQYVGVSA-N 178.300 2.418 0 40 AEAB O=C(CF)Cc1cccc(Cl)c1 242649139 RWBDCVARFZXCCV-UHFFFAOYSA-N 186.613 2.421 0 40 AEAB CC[C@H]1CCCCC[C@@H]1NC(C)=O 28290 UZWCSJWJWIXHTN-QWRGUYRKSA-N 183.295 2.481 0 40 AEAB OC1CCC2(CC1)SCCS2 154902 LAURNNUYMVKSSO-UHFFFAOYSA-N 190.333 2.098 0 40 AEAB O[C@H]1CCCC[C@@H]1c1ccccn1 167470 FXDOJMNHOBMMAH-KOLCDFICSA-N 177.247 2.100 0 40 AEAB c1csc(-c2ccncn2)c1 334264 BWFAPQRLXWNZLX-UHFFFAOYSA-N 162.217 2.205 0 40 AEAB CC[C@@H](C)C[C@H](C)C(=O)O 2006403 GMWSHXONQKXRHS-RQJHMYQMSA-N 144.214 2.143 0 40 AEAB COC(=O)[C@H](C)CCc1ccccc1 3848653 KEIGTQPTFNQBMC-SNVBAGLBSA-N 192.258 2.428 0 40 AEAB CCCCCCNC1=NCCS1 3885524 MCRWWYQLJJKMCE-UHFFFAOYSA-N 186.324 2.259 0 40 AEAB in-vitro COc1ccc(/C(C)=C\C(=O)O)cc1 5502543 FUINODAYLGQWJL-FPLPWBNLSA-N 192.214 2.183 0 40 AEAB Oc1ccc2c(c1)[C@H](O)CCCC2 6513457 BQGZNJIUDHUEQU-LLVKDONJSA-N 178.231 2.152 0 40 AEAB Cc1ccc(-c2cnccn2)cc1 34596014 RMFQOVASJJFORN-UHFFFAOYSA-N 170.215 2.452 0 40 AEAB CC[C@@H](C)NCCc1ccncc1 37486080 CQTBCSBJTJZXSA-SNVBAGLBSA-N 178.279 2.012 0 40 AEAB CC[C@H]1CCCC[C@@H]1NC 42297098 JXVOCMMENPUMMV-IUCAKERBSA-N 141.258 2.175 0 40 AEAB in-vitro CNC[C@H](OC)c1ccc(Cl)cc1 50482290 MLKGXEAWWNLUJX-JTQLQIEISA-N 199.681 2.247 0 40 AEAB c1cc(C[C@H]2CCCNC2)cs1 69975129 NECAXBAVAQAAJY-SECBINFHSA-N 181.304 2.290 0 40 AEAB Cc1ccc(C2(N)CC2)c(C)c1 71495676 QXXKYLSGKDTHFY-UHFFFAOYSA-N 161.248 2.251 0 40 AEAB Cc1ccccc1C(F)(F)CO 72265786 ZGGDLMNHVCFOOZ-UHFFFAOYSA-N 172.174 2.079 0 40 AEAB Cc1cccc(C2CC(=O)C2)c1 72266316 VKBCFLSMFNGVBS-UHFFFAOYSA-N 160.216 2.442 0 40 AEAB in-vitro Cc1ccccc1-c1nocc1N 74309265 YUKCXGKWPJJWRS-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB Cc1cccc(-n2ncc(C)c2N)c1 77273752 SAPHTYDRFGQQOL-UHFFFAOYSA-N 187.246 2.071 0 40 AEAB Cc1ccc2c(c1)OC[C@@H](C)N2 83823471 BFTIVVVZXIHRHZ-MRVPVSSYSA-N 163.220 2.188 0 40 AEAB N[C@@H]1CCC[C@H](C(F)F)CC1 95829112 RJACPYJEYMIIAL-NKWVEPMBSA-N 163.211 2.159 0 40 AEAB C[C@H]1CCc2cc(C(=O)O)ccc2N1 108268394 YNPDZZVOFSEICX-ZETCQYMHSA-N 191.230 2.131 0 40 AEAB Oc1cc(-c2ccccc2Cl)[nH]n1 90210 MDKNFNFRPVVRGC-UHFFFAOYSA-N 194.621 2.436 0 40 AEAB COP(OC)c1ccc(C)cc1 1644639 GMICQNPZUMNLKM-UHFFFAOYSA-N 184.175 2.225 0 40 AEAB COc1cc2ccccc2ccc1=O 1664745 IHTNPICSPHFGNZ-UHFFFAOYSA-N 186.210 2.209 0 40 AEAB CC(C)[C@H]1[C@H](C)N1C(C)C 5104130 ANQWPSVUXKSOOT-XMCUXHSSSA-N 141.258 2.124 0 40 AEAB CC[C@H](Cc1ccccc1F)C(=O)O 11976741 ZBJJFDFYZOWNCT-MRVPVSSYSA-N 196.221 2.479 0 40 AEAB NCc1c[nH]c2c(Cl)cccc12 20269178 KYLNAKXUNSUNLI-UHFFFAOYSA-N 180.638 2.280 0 40 AEAB in-vitro CN[C@H](C)c1c(F)cccc1F 21960661 PUOOAZHFWYJUNB-ZCFIWIBFSA-N 171.190 2.245 0 40 AEAB in-vitro C[C@@H]1CCC[C@@H]2CCCN[C@H]12 33801891 UUNKAGONMZHCIP-OPRDCNLKSA-N 153.269 2.175 0 40 AEAB in-vitro NC1CC(c2ccccc2F)C1 36840690 KMTGLBZVAORERK-UHFFFAOYSA-N 165.211 2.030 0 40 AEAB C[C@H](N)c1cc(F)c(F)c(F)c1 43392175 QWYPAKQHZBBLFE-BYPYZUCNSA-N 175.153 2.124 0 40 AEAB C[C@@H]1CCc2nnc(Cl)cc2C1 54930907 JUIICKYDIBJHSR-ZCFIWIBFSA-N 182.654 2.255 0 40 AEAB Sc1nc(-c2cccs2)no1 61881106 BTJRHAMOEYRTRE-UHFFFAOYSA-N 184.245 2.087 0 40 AEAB in-vitro CCCN[C@@H]1C[C@@H](OCC)C1(C)C 68577432 LWQXKQVCJVERMY-NXEZZACHSA-N 185.311 2.190 0 40 AEAB in-vitro CCCOc1ccc(CCO)c(C)c1 83224043 ALKUVCDRUKRIOQ-UHFFFAOYSA-N 194.274 2.319 0 40 AEAB NCC1(Cc2ccc(F)cc2)CCC1 83570258 QOKZPOFWIQOHQN-UHFFFAOYSA-N 193.265 2.497 0 40 AEAB CC(C)Nc1nc(Cl)ncc1F 83823595 KCAPJKHIHXAIMH-UHFFFAOYSA-N 189.621 2.089 0 40 AEAB C[C@@H]1CCNC[C@@H]1c1ccccc1 83823777 UIDLQAWMPWRZCF-PWSUYJOCSA-N 175.275 2.400 0 40 AEAB CCCOc1nc(Cl)ncc1F 85754743 PWAPTAIPASIAHK-UHFFFAOYSA-N 190.605 2.058 0 40 AEAB Cc1cnc2sc(C(=O)O)cc2c1 95803760 CCQOTJSRPSHIHX-UHFFFAOYSA-N 193.227 2.303 0 40 AEAB CC(=O)[C@H](C)C(=O)c1cccs1 104361583 IJAYHSXQTPTMRD-LURJTMIESA-N 182.244 2.156 0 40 AEAB NN[C@H](c1ccc(F)cc1)C1CCC1 104557760 WYBXAIXENGGTHG-NSHDSACASA-N 194.253 2.130 0 40 AEAB CC(=C/C(=O)O)/C=C/c1cccnc1 134864 RFGMDOCXGCLNGA-ADNKFJFNSA-N 189.214 2.126 0 40 AEAB CN(C)c1n[nH]cc1-c1ccccc1 1385223 GIJOYLGBBOFNRD-UHFFFAOYSA-N 187.246 2.143 0 40 AEAB Cc1ccnc2ccc(C(=O)O)cc12 5571419 CPOLAGTVBYOMKS-UHFFFAOYSA-N 187.198 2.241 0 40 AEAB in-vitro Clc1cccc(OC[C@@H]2CO2)c1 6220667 QMWAQHTYWDAKBC-SECBINFHSA-N 184.622 2.118 0 40 AEAB CC(C)(N)Cc1ccccc1F 16786932 KGACVJORPOXOMB-UHFFFAOYSA-N 167.227 2.106 0 40 AEAB O=C1CCC[C@H]2c3ccccc3N[C@@H]12 18182417 CQMLTSHTBPUSJD-JOYOIKCWSA-N 187.242 2.317 0 40 AEAB CC(C)n1ncc(C=O)c1C1CC1 20314730 VDCLAGHSBUNCAK-UHFFFAOYSA-N 178.235 2.154 0 40 AEAB c1cc2c(cc1N1CCCC1)NCC2 32008098 NJTAKCCSSXPEAO-UHFFFAOYSA-N 188.274 2.255 0 40 AEAB CC[C@H](O)c1ccc(OC)cc1C 40246010 GEQFDNVMYBRGEC-NSHDSACASA-N 180.247 2.447 0 40 AEAB CCn1cc(C=O)c(C(C)(C)C)n1 41043556 KJKVVGGENBXUDG-UHFFFAOYSA-N 180.251 2.013 0 40 AEAB O=Cc1cc(F)ccc1OC(F)F 47203358 GUZRILZWIBSBAR-UHFFFAOYSA-N 190.120 2.240 0 40 AEAB in-vitro CN[C@H]1CCc2c(C)cc(F)cc21 50568881 CLVUZZGPSWHMBV-NSHDSACASA-N 179.238 2.341 0 40 AEAB CCN(C)c1ccc(C=O)c(C)c1 50569421 XPHLBTMQKZJYDS-UHFFFAOYSA-N 177.247 2.264 0 40 AEAB CC(C)CCC(=O)NCc1ccco1 58380760 UIEMGDWFNCNLIK-UHFFFAOYSA-N 195.262 2.332 0 40 AEAB O=C(O)CCc1cc(Cl)cs1 62709812 AGGRDDNHSGUWGK-UHFFFAOYSA-N 190.651 2.419 0 40 AEAB in-vitro C[C@@H](O)[C@H]1C[C@@H]1c1cc(F)ccc1F 62714026 NRJMRNYOBYETKQ-VDAHYXPESA-N 198.212 2.449 0 40 AEAB CNc1cc(C)c2ncccc2c1N 96029321 FBNHAZUSEAQYBB-UHFFFAOYSA-N 187.246 2.167 0 40 AEAB Cc1cccc(C[C@H](C)O)c1C 96543481 DXYBOALAAWJNJK-VIFPVBQESA-N 164.248 2.227 0 40 AEAB C[C@@H]1CC[C@@H](NN)c2ccccc21 96576414 MIEQBHFMKRVDOC-LDYMZIIASA-N 176.263 2.088 0 40 AEAB COC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102582749 ZLMBIBYKVIDMHO-KATARQTJSA-N 197.278 2.167 0 40 AEAB Oc1[o+]nsc1-c1ccccc1 139599512 LIAZLXDEPKYEDN-UHFFFAOYSA-O 180.208 2.390 0 40 AEAB in-vitro CCCCCN1CCN[C@H]2CCC[C@H]21 218839496 GYYHYKPHSKTRQM-NWDGAFQWSA-N 196.338 2.003 0 40 AEAB CC1=C[C@H](C)[C@@H](CO)[C@H](C)C1 253484076 DMXUBGVVJLVCPB-IVZWLZJFSA-N 154.253 2.217 0 40 AEAB CC(C)c1nccc(NC2CC2)n1 307404376 DYVXORBKDWRIFP-UHFFFAOYSA-N 177.251 2.174 0 40 AEAB CNc1nocc1C(C)(C)C 604941655 YLBBRLUOIWAIQH-UHFFFAOYSA-N 154.213 2.014 0 40 AEAB CNC(=O)/C=C/c1ccccc1Cl 579401 OOTCIOKFAXJSGU-VOTSOKGWSA-N 195.649 2.099 0 40 AEAB C/C=C/c1cc(C=O)cc(OC)c1O 1747244 SCMSPRSQZVKKAD-ONEGZZNKSA-N 192.214 2.246 0 40 AEAB COc1cccc(CNC(C)C)c1 10436076 YQXOPUHFLCTRMO-UHFFFAOYSA-N 179.263 2.193 0 40 AEAB CCc1cccc2c(C(=O)O)c[nH]c12 19841410 YMTWREQDWBJODW-UHFFFAOYSA-N 189.214 2.429 0 40 AEAB in-vitro O=Cc1ncc(-c2ccc(F)cc2)o1 20445041 TUFBSQIBZRBVHQ-UHFFFAOYSA-N 191.161 2.293 0 40 AEAB FC(F)(F)c1ncc(Cl)cn1 26440922 MXCKWZRZRRBNMX-UHFFFAOYSA-N 182.532 2.149 0 40 AEAB COc1cc(C)cc(C(C)=O)c1 34875404 UXJJSOPJKWZHHY-UHFFFAOYSA-N 164.204 2.206 0 40 AEAB CCCCCC(=O)c1cn(C)nc1C 35655634 PTEJOFAWIXLOTL-UHFFFAOYSA-N 194.278 2.492 0 40 AEAB CSc1ccc(C(=O)O)cc1F 38350552 MKUGRANLNUATJF-UHFFFAOYSA-N 186.207 2.246 0 40 AEAB CC(C)c1ccc(N)c(O)c1 39103058 IFCGVNYNIRTWNU-UHFFFAOYSA-N 151.209 2.098 0 40 AEAB NC[C@@H]1C[C@H]1c1ccccc1Cl 41201865 XOCMLQNBDBALRQ-IONNQARKSA-N 181.666 2.402 0 40 AEAB C[C@@H](O)c1cnn(C2CCCC2)c1 54724271 TUZCKTQECDPISK-MRVPVSSYSA-N 180.251 2.052 0 40 AEAB COc1c(C(=O)O)ccc(C)c1C 57339690 HWHFXXPMPGGCFJ-UHFFFAOYSA-N 180.203 2.010 0 40 AEAB C[C@H](N)c1cc(-c2ccccc2)on1 83409266 IHUJKBJQQBXPNV-QMMMGPOBSA-N 188.230 2.361 0 40 AEAB Cc1cc([C@H](C)O)cc(C)c1F 83685363 LQRUSNDYQYBWJG-QMMMGPOBSA-N 168.211 2.496 0 40 AEAB Cc1ccc2c(c1C)NC(=O)C21CC1 85395684 YLRJNRZXIQLHKC-UHFFFAOYSA-N 187.242 2.287 0 40 AEAB Cc1nccc(OCC2CC=CC2)n1 585651881 IDAHRIXBCOLZOK-UHFFFAOYSA-N 190.246 2.130 0 40 AEAB CC[C@]1(O)c2ccccc2[C@H]1C 3847736 HSANTXNOIYBZPE-LDYMZIIASA-N 162.232 2.401 0 40 AEAB O=Cc1nc2ccc(Cl)cc2[nH]1 4880446 LCVUEIXVCGCYPP-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB CC(=S)OCc1ccco1 5225743 XWGVIQQEIQLYOK-UHFFFAOYSA-N 156.206 2.144 0 40 AEAB CCN(CC)C1=N[C@@H](C)[C@@H](C)S1 5452988 JVACNFUVBGBYSQ-JGVFFNPUSA-N 186.324 2.208 0 40 AEAB CC(C)CC(=O)NCc1ccccc1 5497545 RGJCMHQNRHWQON-UHFFFAOYSA-N 191.274 2.349 0 40 AEAB CC(=O)[C@@H]1CCCC[C@H]1C 6030862 VZELQXKHIHNPLU-VXNVDRBHSA-N 140.226 2.402 0 40 AEAB C/C(=C\c1ccccc1F)C(=O)O 11975991 IDOOGQLFSMTOCE-VOTSOKGWSA-N 180.178 2.314 0 40 AEAB O=Cc1ccc2ccoc2c1 13376265 HLSNQZQSNWFXET-UHFFFAOYSA-N 146.145 2.245 0 40 AEAB in-vitro CNCc1ccc(-c2ccccc2)cn1 14989018 HHOWXRCPAWWJPH-UHFFFAOYSA-N 198.269 2.468 0 40 AEAB in-vitro CO[S@@](=O)c1ccc(Cl)cc1 15020220 OMGWPAUMPKUGQL-NSHDSACASA-N 190.651 2.009 0 40 AEAB CCSc1ccc(CO)cc1 15441133 YDBSCPRFIBRIKZ-UHFFFAOYSA-N 168.261 2.291 0 40 AEAB CCOc1ccc([C@@H]2CCNC2)cc1 19785214 WXOCGTLGPRLLHL-LLVKDONJSA-N 191.274 2.162 0 40 AEAB O=C(O)/C=C\C1CCCCC1 31719269 GYEYFOYXHNRMGO-SREVYHEPSA-N 154.209 2.208 0 40 AEAB CC1(C)CCCC[C@@]1(C)N 33610427 FVCWZBVQRLEGDH-SECBINFHSA-N 141.258 2.304 0 40 AEAB Cc1cccc(-c2ncc(N)cn2)c1 36895499 WSFXALSNJHKZIG-UHFFFAOYSA-N 185.230 2.034 0 40 AEAB Cc1ccc([C@@H]2C[C@H]2C(=O)O)c(C)c1 37380580 BDCAWIWSTIEPCK-WDEREUQCSA-N 190.242 2.492 0 40 AEAB CCC[C@@H]1CCc2[nH]c(=O)sc2C1 37743352 XWYBQVCMRZXNOH-SSDOTTSWSA-N 197.303 2.341 0 40 AEAB in-vitro CC(C)(C)c1noc(Cl)n1 53749962 QVYMTOPXBBNHAD-UHFFFAOYSA-N 160.604 2.021 0 40 AEAB CCCOc1ccccc1CCO 62719077 XHDZCOBYOSDNOU-UHFFFAOYSA-N 180.247 2.010 0 40 AEAB CCc1ccc([C@H]2C[C@@H]2CO)cc1 70452915 ZXSWMHLVERLSCQ-VXGBXAGGSA-N 176.259 2.345 0 40 AEAB c1ccc(-n2cc(C3CC3)nn2)cc1 72155225 LIYOJGGWQAHKDI-UHFFFAOYSA-N 185.230 2.145 0 40 AEAB Cc1cc([C@H](C)O)c[nH]c1=S 72222740 JAHXTXPVGIOYID-LURJTMIESA-N 169.249 2.106 0 40 AEAB C[C@H]1C[C@@H]1COc1ccccc1N 85391663 CCAJOEYWJTYVPA-DTWKUNHWSA-N 177.247 2.304 0 40 AEAB Cc1cccc(CO)c1OC(C)C 90728079 BWGHAAKGQSGYKM-UHFFFAOYSA-N 180.247 2.275 0 40 AEAB O=C1CCc2ccc(F)c(F)c21 91366527 FUHVCFOIJUMUJD-UHFFFAOYSA-N 168.142 2.094 0 40 AEAB CCOc1ccc2c(c1)CC[C@@H]2N 91691982 RSLIYOSOSYGSBC-NSHDSACASA-N 177.247 2.031 0 40 AEAB CCOc1cnc(-c2ccccc2)[nH]1 196744961 FDDUJRWOUXKCDN-UHFFFAOYSA-N 188.230 2.475 0 40 AEAB CCCO[C@H]1CN[C@@H](CC(C)C)C1 217852615 OAIGCCXYCSJLSO-WDEREUQCSA-N 185.311 2.190 0 40 AEAB C[C@@H]1[C@@H](c2ccccc2)[N@]1C 2032913533 MKCZABZZOZOQTK-DVVUODLYSA-N 147.221 2.062 0 40 AEAB CCC(=O)Nc1cccnc1Cl 338593 OSOQFKIQVLVVOD-UHFFFAOYSA-N 184.626 2.084 0 40 AEAB CCN(CC)C(=O)N1C=CC(C)C=C1 1590670 ZDQHCSAZXNSEPR-UHFFFAOYSA-N 194.278 2.427 0 40 AEAB CCCCSCCCOC(C)=O 1621116 SVXGRPMOQRUSFN-UHFFFAOYSA-N 190.308 2.473 0 40 AEAB CCC[C@@H]1CCCCO1 2509974 YHQBBDKFBJYMPJ-MRVPVSSYSA-N 128.215 2.356 0 40 AEAB O=C(c1cccnc1)c1ccsc1 3844303 WZUDTTKTEIYYKN-UHFFFAOYSA-N 189.239 2.374 0 40 AEAB O=C1[C@H]2CC3C[C@@H]1CC(Cl)(C3)C2 12341368 JPEOUSFBWXVGFX-VZCHMASFSA-N 184.666 2.373 0 40 AEAB CNC[C@H](O)[C@]1(C)CC[C@@H](C)C1(C)C 13405322 GNYKHQJGTQHNQT-SCVCMEIPSA-N 199.338 2.029 0 40 AEAB OCCc1cc(F)cc(Cl)c1 15441150 VIKUMBPQNUJMOW-UHFFFAOYSA-N 174.602 2.014 0 40 AEAB Cc1[nH]c2cc(F)ccc2c1CCN 20269407 KPANRCYERNRNCG-UHFFFAOYSA-N 192.237 2.117 0 40 AEAB in-vitro Cc1ccc(F)c2c1C(=O)CC2 21987434 YXJUVTOVTUCHSJ-UHFFFAOYSA-N 164.179 2.263 0 40 AEAB N[C@@H](CC(=O)O)C1CCCCCCC1 26895668 CRQLSRXQXOSGQN-JTQLQIEISA-N 199.294 2.149 0 40 AEAB C[C@@]1(CC(=O)O)CC1(Cl)Cl 39318799 WYBGYUVVQBMZJQ-RXMQYKEDSA-N 183.034 2.045 0 40 AEAB Cn1cc2c(Cl)cccc2n1 40448455 MGKWBANOASAMQQ-UHFFFAOYSA-N 166.611 2.227 0 40 AEAB CCCCC(=O)c1ncco1 43210507 BFSZJZZKWCMKNR-UHFFFAOYSA-N 153.181 2.048 0 40 AEAB Cc1cccc(C)c1CC1OCCO1 43214482 JEZLZORRLFONDB-UHFFFAOYSA-N 192.258 2.219 0 40 AEAB CSc1ccc(C)c(N)c1 61702107 DPLONPJSALIOAI-UHFFFAOYSA-N 153.250 2.299 0 40 AEAB in-vitro C[C@@H]1CCN(Cc2ccccc2)C1=O 82074634 KHABMOXCEDCYAU-SNVBAGLBSA-N 189.258 2.055 0 40 AEAB CCOC(=O)c1c[nH]cc1C1CC1 88189820 XETJYIDZJCDOPG-UHFFFAOYSA-N 179.219 2.069 0 40 AEAB in-vitro CCCCNC[Si](C)(C)C 195779591 XBTOJYQRFMCBBN-UHFFFAOYSA-N 159.349 2.254 0 40 AEAB Cc1cccc(-c2cnc(N)o2)c1 228970881 NSWDKHCHQONPPI-UHFFFAOYSA-N 174.203 2.232 0 40 AEAB Oc1cc(F)ccc1OC(F)F 238699280 AEEDSLDHTNLFCL-UHFFFAOYSA-N 178.109 2.133 0 40 AEAB Cc1csc(OC2CCC2)n1 585651116 AEHAOTJZJIXEQX-UHFFFAOYSA-N 169.249 2.383 0 40 AEAB Cc1noc(-c2ccccc2)c1CO 158942 KVWBXAICROMJFG-UHFFFAOYSA-N 189.214 2.142 0 40 AEAB in-vitro C[C@@H]1CO[C@@](C)(Cc2ccccc2)O1 1566532 UWMOKVJOXOJKIX-ZYHUDNBSSA-N 192.258 2.381 0 40 AEAB COc1c(F)ccc(C)c1F 2574956 ZOVHZEAOMNTVFB-UHFFFAOYSA-N 158.147 2.282 0 40 AEAB in-vitro CCCCCC[C@]1(C)NCCO1 5084705 ITJDXGFSYUTVQL-SNVBAGLBSA-N 171.284 2.293 0 40 AEAB CC[C@@H](C)SC 5225793 IJRCRFQMYAJPPO-RXMQYKEDSA-N 104.218 2.148 0 40 AEAB C#[N+]C([N+]#C)=C(C)OCC 19318996 GZLXIBFCTZIQNB-UHFFFAOYSA-N 138.170 2.137 0 40 AEAB Cc1ccc(SCC(=N)N)cc1C 19863626 SNUVXKHICDGARV-UHFFFAOYSA-N 194.303 2.332 0 40 AEAB CC(C)[C@H](N)CN1CCCCCCC1 20266225 VBTBOHXJGWUTJU-GFCCVEGCSA-N 198.354 2.236 0 40 AEAB C[C@H]1C(C)(C)[C@@H]2CC[C@@]1(N)C2 27518939 KYIZMQGZWKMNGV-QXFUBDJGSA-N 153.269 2.160 0 40 AEAB COc1ccc(C(=O)C(F)F)cc1 35881994 MEHGSTAWEFSOKW-UHFFFAOYSA-N 186.157 2.143 0 40 AEAB COc1ccc(-c2ccno2)c(O)c1 62710008 KOKAUFIPSGYDMY-UHFFFAOYSA-N 191.186 2.056 0 40 AEAB Cc1nc(C(C)(C)C)oc1CCCN 74241263 SRVMYEPMRLEUSG-UHFFFAOYSA-N 196.294 2.172 0 40 AEAB CC(C)(C)c1c[nH]c(C(=O)O)c1 78404915 AKGPGEHRTGSFBH-UHFFFAOYSA-N 167.208 2.010 0 40 AEAB NCCCc1ccc(Cl)c(F)c1 82391534 QUYJFZKEIRCGGS-UHFFFAOYSA-N 187.645 2.370 0 40 AEAB Oc1cccc(OCCCF)c1 88025877 MDZNUBVJELVSCD-UHFFFAOYSA-N 170.183 2.131 0 40 AEAB NC(=O)C12CCC3C[C@@H](C[C@H](C3)C1)C2 100091523 ATQTYWJRJMVUJN-QLWZBITOSA-N 193.290 2.078 0 40 AEAB OCC1C[C@@H]2CCCC[C@@H]2C1 142567547 FGVZKQNOUCXNMB-PBINXNQUSA-N 154.253 2.195 0 40 AEAB CCCn1c(C)ccc1C=O 223745530 SYHQZVJUIWIFNP-UHFFFAOYSA-N 151.209 2.019 0 40 AEAB CC[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825858 IWJVUZPUZFFRDB-KWQFWETISA-N 178.279 2.342 0 40 AEAB CNc1[nH]nc2sc(Cl)cc12 1083812984 PXIJZVXGZJHGPZ-UHFFFAOYSA-N 187.655 2.320 0 40 AEAB FC(F)(F)C=CBr 2386456 XRZHWZVROHBBAM-UHFFFAOYSA-N 174.947 2.457 0 40 AEAB COc1cc(OC)c2[nH]ccc2c1 2566084 ACIZYTYDGVHTIZ-UHFFFAOYSA-N 177.203 2.185 0 40 AEAB in-vitro NOCc1c(Cl)cccc1Cl 5567423 ZCQWMIURVOBXSW-UHFFFAOYSA-N 192.045 2.384 0 40 AEAB CC[C@@H](C)Nc1nnc(S)s1 6649932 MWKXOVRSXKLPFR-SCSAIBSYSA-N 189.309 2.037 0 40 AEAB in-vitro CCNCc1sccc1C 8227100 DMIZFUZYSJLQFY-UHFFFAOYSA-N 155.266 2.166 0 40 AEAB Cc1ccccc1C[C@H](C)C(=O)O 11976431 YORRXZKLVDDEGM-VIFPVBQESA-N 178.231 2.258 0 40 AEAB CC[C@H]1C(=O)N(C)[C@@H]1c1ccccc1 25628733 CPRACZNLDSZARJ-GHMZBOCLSA-N 189.258 2.226 0 40 AEAB COC(=O)c1c(Cl)ccc(C)c1N 37475464 CDGMLDXXIMVYLO-UHFFFAOYSA-N 199.637 2.017 0 40 AEAB in-vitro CCCC(=O)[C@H]1CCCCC1=O 37634053 XETGXVFFSABOGK-MRVPVSSYSA-N 168.236 2.115 0 40 AEAB CC[C@@H](c1ccccc1)N(C)CCN 54416793 BOCVJAVEUDWTDU-LBPRGKRZSA-N 192.306 2.028 0 40 AEAB O[C@@H]1CCCCC12SCCS2 71255978 HFWQIZKYRHLNNF-SSDOTTSWSA-N 190.333 2.098 0 40 AEAB Cc1ccc2ccnc(N)c2c1 71482599 YXBRMVWSLWTZRS-UHFFFAOYSA-N 158.204 2.125 0 40 AEAB in-vitro Cc1cc(N)c2cccnc2c1C 71790273 ZVVPYTVSHKUXNK-UHFFFAOYSA-N 172.231 2.434 0 40 AEAB in-vitro CCN1CCC[C@H]1c1ccncc1 72211024 GUERFRAWPSFXNB-NSHDSACASA-N 176.263 2.238 0 40 AEAB Cc1n[nH]c(C(=O)O)c1C1CCCC1 72220436 GLRVLODVVKCLEL-UHFFFAOYSA-N 194.234 2.074 0 40 AEAB O=Cc1c[nH]c2c(F)c(F)ccc12 148449479 OGUSOKHBEPYSJX-UHFFFAOYSA-N 181.141 2.259 0 40 AEAB CCCCc1ccc2[nH]c(N)nc2c1 2034559 DDILIJVAQMXPMR-UHFFFAOYSA-N 189.262 2.488 0 40 AEAB CC(=O)c1nc2cc(C)ccn2c1C 6413632 CGQJIXZWNKBOCE-UHFFFAOYSA-N 188.230 2.154 0 40 AEAB CNCc1nc2cc(Cl)ccc2o1 14007516 UTUDOEKMJVZXSM-UHFFFAOYSA-N 196.637 2.201 0 40 AEAB Cc1cccc(-c2nc(CN)co2)c1 19722998 TXUMBIHQJMDUPY-UHFFFAOYSA-N 188.230 2.109 0 40 AEAB COc1ccc([C@@H]2CCC(=O)O2)cc1 19927094 CEEZYDZJAVPUOA-JTQLQIEISA-N 192.214 2.073 0 40 AEAB CCc1cccc2cc(F)c(=O)[nH]c12 33373937 WFDWCQFWANMKNW-UHFFFAOYSA-N 191.205 2.230 0 40 AEAB CCNCc1cc(C)c(OC)c(C)c1 34656856 GIEQYTUXXANXPK-UHFFFAOYSA-N 193.290 2.422 0 40 AEAB Oc1ccc2nc3ccccn3c2c1 34746419 ALVJTLMBJPKXLZ-UHFFFAOYSA-N 184.198 2.193 0 40 AEAB CCC[C@H](N)CN(CCC)CCC 36873514 YNIAYYDFMNIJJU-NSHDSACASA-N 186.343 2.236 0 40 AEAB FC(F)(F)CCNC1CCCC1 37855304 KOWYWFNVZONFCT-UHFFFAOYSA-N 181.201 2.471 0 40 AEAB in-vitro CCCNc1ncccc1F 39088585 HCIBIFUKIAGQDV-UHFFFAOYSA-N 154.188 2.043 0 40 AEAB Fc1ccc2c(c1F)NCCC2 40230465 DOVUSZPEUZJCIS-UHFFFAOYSA-N 169.174 2.323 0 40 AEAB in-vitro Brc1cc(C2CC2)ncn1 44118991 LBXBWLSNKFROFV-UHFFFAOYSA-N 199.051 2.117 0 40 AEAB in-vitro Cc1cc(C)c(CCO)cc1C 44379602 QEJTXPBTYJTCFR-UHFFFAOYSA-N 164.248 2.147 0 40 AEAB Fc1cnc2cc[nH]c2c1Cl 44713085 RAUGSDKTYMTHRB-UHFFFAOYSA-N 170.574 2.355 0 40 AEAB in-vitro CCOC(=O)CCc1cccc(C)c1 55279092 PNUYNMNAQYRXAV-UHFFFAOYSA-N 192.258 2.491 0 40 AEAB in-vitro N=C(N)[C@@H]1CCCc2ccccc21 63156942 YLUBXIQMMDJLLC-SNVBAGLBSA-N 174.247 2.042 0 40 AEAB in-vitro CC(C)Oc1ccc2c(c1)CCNC2 70622127 FRDFZXQDIJMKGA-UHFFFAOYSA-N 191.274 2.120 0 40 AEAB Cc1n[nH]c(C2CCCC2)c1C(=O)O 72220747 LXAQNULTLJRIOU-UHFFFAOYSA-N 194.234 2.074 0 40 AEAB Cc1nc(Cl)ccc1[C@H](C)N 72225913 HTZIKCRHQAGWKG-YFKPBYRVSA-N 170.643 2.063 0 40 AEAB CC(C)(O)c1ccc2[nH]ccc2c1 75845887 GOCLWNVWWADZNI-UHFFFAOYSA-N 175.231 2.395 0 40 AEAB in-vitro COCC(Cl)(Cl)Cl 80730952 NZZHHOMCJICYCD-UHFFFAOYSA-N 163.431 2.003 0 40 AEAB O=Cc1cc2ccnc(Cl)c2[nH]1 82396244 MZDMGSVXRXLCHR-UHFFFAOYSA-N 180.594 2.029 0 40 AEAB NCCc1cccc(C2CC2)c1 87012265 YIQNTUJZSGGQQT-UHFFFAOYSA-N 161.248 2.065 0 40 AEAB CSc1cc(F)c(CO)c(F)c1 90413683 IVXNURDCSQCVAF-UHFFFAOYSA-N 190.214 2.179 0 40 AEAB in-vitro N[C@@H](c1cccnc1Cl)C1CC1 95663366 HISPZXLWRWEFGC-MRVPVSSYSA-N 182.654 2.145 0 40 AEAB NC1[C@H]2c3cccc4cccc(c34)[C@H]12 100113617 DIDVTFNTWDWGSV-RYUDHWBXSA-N 181.238 2.362 0 40 AEAB Cc1cc(C=O)c2c(n1)CCCC2 107268071 OJCZPYXJCAQNJJ-UHFFFAOYSA-N 175.231 2.081 0 40 AEAB CCC(=O)c1ccc(Cl)nc1OC 199546641 ZPHDVJJPHDWZTI-UHFFFAOYSA-N 199.637 2.336 0 40 AEAB C[C@@H]1C[C@H](OCCO)CC(C)(C)C1 1562413 LXCLHHUGNSIGJH-ZJUUUORDSA-N 186.295 2.210 0 40 AEAB O[C@@]1(c2ccccc2)C[C@@H]2C=C[C@H]1C2 1664210 FKVIKTMLTIPULX-KGYLQXTDSA-N 186.254 2.470 0 40 AEAB CC(=O)OCCc1ccc(Cl)cc1 1732442 VZCKVXGHPYHDRQ-UHFFFAOYSA-N 198.649 2.446 0 40 AEAB CCc1ccc2nc(NN)sc2c1 2455654 FZYGETZYQLYTBP-UHFFFAOYSA-N 193.275 2.144 0 40 AEAB C[C@@H]1CCCC[C@@H]1NCCCN(C)C 19958216 KBRBFFKVRBYBAD-NEPJUHHUSA-N 198.354 2.106 0 40 AEAB Cc1ccc2nc(C=O)sc2c1 20440564 XSPBUMIUKNGTGF-UHFFFAOYSA-N 177.228 2.417 0 40 AEAB O=C(O)/C=C\c1sccc1Cl 33380941 KNXPMWWSPPOEBS-UPHRSURJSA-N 188.635 2.499 0 40 AEAB N[C@H]1COc2ccc3ccccc3c2C1 34180419 VYEQPXFVMANMEE-SNVBAGLBSA-N 199.253 2.102 0 40 AEAB Nc1cc(O)cc2ccccc12 34295877 HZVWUBNSJFILOV-UHFFFAOYSA-N 159.188 2.128 0 40 AEAB Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)O)cc1 34702398 ZLPZLCQXJTVCKY-JLLWLGSASA-N 176.259 2.479 0 40 AEAB COCCOc1cc(C)ccc1C 39644577 ZCLGAZJQNQNTMN-UHFFFAOYSA-N 180.247 2.329 0 40 AEAB CCOc1cccc(C[C@@H](O)CC)c1 58002637 HOFKZORMFSNKHA-NSHDSACASA-N 194.274 2.399 0 40 AEAB Cc1ccc(N)cc1C1CC1 70994134 SBKNTCXJLGGHCB-UHFFFAOYSA-N 147.221 2.455 0 40 AEAB CCNC(=O)N(C)[C@H](C)C(C)(C)C 71805127 LPXHNQIEMGLNCG-MRVPVSSYSA-N 186.299 2.082 0 40 AEAB Cc1ccc([C@@H](F)C(=O)O)cc1 83822541 URCFRJNTJAVECW-MRVPVSSYSA-N 168.167 2.090 0 40 AEAB OCC1([C@@H](O)C2CCCC2)CCCC1 96527326 RMOMEQLSVQUNHC-NSHDSACASA-N 198.306 2.090 0 40 AEAB Cc1ccccc1N[C@H]1CCC[C@H]1N 218875341 LXUTZLLZYRKRMS-PWSUYJOCSA-N 190.290 2.287 0 40 AEAB CC(C)(C)NC[C@@H]1COC(C)(C)C1 256050925 HANIZUPHZMKRIQ-SECBINFHSA-N 185.311 2.190 0 40 AEAB CCC[C@@H](C)C(=O)NCc1ccco1 477545 SDXWJKYINIMUBN-SECBINFHSA-N 195.262 2.332 0 40 AEAB O=CO[C@@H]1C[C@H]2C[C@@H]1c1ccccc12 4962834 KWJZCLWJQZDRDL-GGZOMVNGSA-N 188.226 2.203 0 40 AEAB CC/C=C/CC[C@@H]1CCC(=O)O1 5761905 NKNGVPNCSFZRSM-CDAZIORVSA-N 168.236 2.438 0 40 AEAB CCCCCCSCC(=O)O 16638360 GTZOWLKALUSVJL-UHFFFAOYSA-N 176.281 2.385 0 40 AEAB Cc1ccc(C)c(C(C)(C)N)c1 19673391 KKVLFYCGKZDBJY-UHFFFAOYSA-N 163.264 2.497 0 40 AEAB CC(C)NCc1c(F)cccc1F 19880370 QFYRNLXBQZHPTK-UHFFFAOYSA-N 185.217 2.463 0 40 AEAB Cc1ccc([C@@H](C)NC(=O)C2CC2)o1 32721747 FKULUYRASDFZSO-MRVPVSSYSA-N 193.246 2.175 0 40 AEAB COc1cc2c(cc1O)CCCC2 34128606 NVGZYVPNICHWNN-UHFFFAOYSA-N 178.231 2.280 0 40 AEAB C[C@@H](CO)CCOCc1ccccc1 34183559 OSQNEAVQIKPMKL-LLVKDONJSA-N 194.274 2.222 0 40 AEAB CC(=O)c1cc(C)c(N)c(C)c1 39071450 FKNKEQLUQOXFSP-UHFFFAOYSA-N 163.220 2.088 0 40 AEAB Clc1ccc2snnc2c1 39237084 YXTCCWOYTUETTN-UHFFFAOYSA-N 170.624 2.345 0 40 AEAB NCc1cccc(OCC2CCC2)c1 75824145 NRXZOCVWPLPAFC-UHFFFAOYSA-N 191.274 2.324 0 40 AEAB CCCCOc1ncc(C=O)cc1C 83920015 KIYKXBQJYCLFBY-UHFFFAOYSA-N 193.246 2.381 0 40 AEAB CCCN1Cc2ccccc2C1=O 96549942 CSTLMZMSCCVIIW-UHFFFAOYSA-N 175.231 2.052 0 40 AEAB CN1C(=O)[C@@H]2C=C[C@]1(C)c1ccccc12 104927611 QARGNHYGXOSRDY-ZWNOBZJWSA-N 199.253 2.027 0 40 AEAB CCOC(=O)C1(c2cccs2)CC1 238252053 GYEWUZCHTVZLNV-UHFFFAOYSA-N 196.271 2.343 0 40 AEAB Cc1ccc(N[C@H]2CC[C@@H]2O)c(C)c1 585298938 TYWJYVDOSSBSCM-RYUDHWBXSA-N 191.274 2.239 0 40 AEAB c1cnc(OCC2CCCC2)cn1 585655249 YXSAPDJERVCNPJ-UHFFFAOYSA-N 178.235 2.046 0 40 AEAB CC(=O)Nc1nc(C(C)(C)C)cs1 343078 SVSDOELJUVKGPM-UHFFFAOYSA-N 198.291 2.399 0 40 AEAB N=C(c1ccccc1)N1CCCCC1 1617802 SXLQOPCLRPCURO-UHFFFAOYSA-N 188.274 2.498 0 40 AEAB O=C(O)c1cc2c(F)c(F)ccc2[nH]1 2384041 VPFXCRBXBVXTFK-UHFFFAOYSA-N 197.140 2.144 0 40 AEAB in-vitro C=CC(=O)Nc1ccccc1Cl 3196132 RTMHPLCGCWUMFG-UHFFFAOYSA-N 181.622 2.465 0 40 AEAB CCCCC[C@H](C)NC(=O)OC 5465030 FYIMEEKHKSJKDP-QMMMGPOBSA-N 173.256 2.311 0 40 AEAB Fc1cc2nc(Cl)[nH]c2cc1F 6524612 VFELEJMYVUPGEO-UHFFFAOYSA-N 188.564 2.495 0 40 AEAB C/C=C\c1cc(OC)c2c(c1)OCO2 14680083 DHUZAAUGHUHIDS-ARJAWSKDSA-N 192.214 2.457 0 40 AEAB endogenous,in-man COC1=CCC(C(C)(C)O)=CC1 21299737 XMKIECVHJJJPDQ-UHFFFAOYSA-N 168.236 2.008 0 40 AEAB in-vitro CC(C)C[C@H](C)C[C@@H](C)O 32153785 YYUGBYFBCFRGNZ-DTWKUNHWSA-N 144.258 2.440 0 40 AEAB in-vitro CCOC(=O)CCc1ccc(C)cc1 34497546 PMTWBKPRHBNACI-UHFFFAOYSA-N 192.258 2.491 0 40 AEAB COc1ccc([C@@H](C)C(=O)O)cc1F 34613726 BJDWIZPCJBXMSE-ZCFIWIBFSA-N 198.193 2.022 0 40 AEAB CCN(CC)Cc1cc(F)ccc1N 35308363 UVAASPKLGHIKRI-UHFFFAOYSA-N 196.269 2.250 0 40 AEAB CNc1cn(C)c2ccccc12 39081433 XJGWYGYUKLQABS-UHFFFAOYSA-N 160.220 2.220 0 40 AEAB C[C@@H](C(=O)O)c1ccc(F)cc1F 40740231 MUQVSIADQYTHLW-RXMQYKEDSA-N 186.157 2.153 0 40 AEAB in-vitro CC(C)[C@H](N)c1ccccc1F 41168120 JYMISMQKZXSRIG-JTQLQIEISA-N 167.227 2.482 0 40 AEAB OCc1c(Cl)[nH]c2ccccc12 44198679 YMCAGRZHQGLCKY-UHFFFAOYSA-N 181.622 2.314 0 40 AEAB C[C@@H]1CCC[C@@H]([C@@H](C)N)C1 44980772 DJOVWJMYDZPCSB-IWSPIJDZSA-N 141.258 2.160 0 40 AEAB COc1ccc2c(c1)CC(C)(C)NC2 58521511 STRYGVAUUKVJRU-UHFFFAOYSA-N 191.274 2.120 0 40 AEAB CC(C)O[C@@H]1CCCCCC[C@H]1N 62711985 YKXNQIMFVMXFHC-GHMZBOCLSA-N 185.311 2.462 0 40 AEAB COc1cccc2c1NCC2(C)C 71484963 DIHUHBQSENOANM-UHFFFAOYSA-N 177.247 2.398 0 40 AEAB CC(C)(CN)C1=CCCCC1 95883695 RZJMYHBPPLVNJK-UHFFFAOYSA-N 153.269 2.472 0 40 AEAB in-vitro NC1[C@@H]2c3cccc4cccc(c34)[C@@H]12 100113611 DIDVTFNTWDWGSV-VXGBXAGGSA-N 181.238 2.362 0 40 AEAB CC(C)C[C@H]1C[C@H](O)CN1CC(C)C 225627544 NMCDIESYHZPPCS-RYUDHWBXSA-N 199.338 2.124 0 40 AEAB CNc1nc(C(C)C)ccc1C=O 242688113 VFZOSPHAAQPHSZ-UHFFFAOYSA-N 178.235 2.059 0 40 AEAB CC(C)=C[C@@H]1[C@H](C(=O)N(C)C)C1(C)C 478229 UFASWCQBRHQPBJ-NXEZZACHSA-N 195.306 2.313 0 40 AEAB Cc1ccc2c(c1)CC=CO2 1700846 QLPNSEKLTUJOFX-UHFFFAOYSA-N 146.189 2.444 0 40 AEAB Nc1ccc(C(F)(F)F)c(F)c1N 2243186 BCOFLOISXSEPRA-UHFFFAOYSA-N 194.131 2.009 0 40 AEAB CC(=O)[C@]1(C)CC[C@@H](C(=O)O)C1(C)C 3845918 ZAHSHALPBDCZBT-KWQFWETISA-N 198.262 2.103 0 40 AEAB CC(=O)C[C@H]1C[C@@H]2C=C[C@H]1C2 6562817 IVVSGCMAIALZMK-UTLUCORTSA-N 150.221 2.178 0 40 AEAB Fc1ccc(C2CC2)nc1 18855100 LNYWOMUBLSZIPG-UHFFFAOYSA-N 137.157 2.098 0 40 AEAB in-vitro CC[C@@H]1S[C@H](C)CC(=O)[C@@H]1C 19093670 QNNFEZMOBOWVAI-FJXKBIBVSA-N 172.293 2.496 0 40 AEAB in-vitro CCCCc1nc2ccc(N)cc2[nH]1 19431685 QWQYWLVNKZCGIM-UHFFFAOYSA-N 189.262 2.488 0 40 AEAB in-vitro CCCNc1cccc(N)c1 36379535 VXISGCAONOYOFN-UHFFFAOYSA-N 150.225 2.091 0 40 AEAB in-vitro O[C@@H](C1CCCC1)C(F)(F)F 36469410 FVHGYKGHTHSHOX-LURJTMIESA-N 168.158 2.100 0 40 AEAB CC[C@@H](C)CC(=O)c1ncco1 43210537 HHKDXGFCXBZJTN-SSDOTTSWSA-N 167.208 2.294 0 40 AEAB NC(=O)c1cccc2ccsc12 72266664 MYZDSIXXBVIGCQ-UHFFFAOYSA-N 177.228 2.000 0 40 AEAB in-vitro CC1CCC(C)(CN)CC1 77260329 VJRVEAHNLZDWPQ-UHFFFAOYSA-N 141.258 2.162 0 40 AEAB in-vitro CNCc1c(C)cccc1C 83339532 PRGMJUUNMACAAX-UHFFFAOYSA-N 149.237 2.023 0 40 AEAB Cc1cc(C2CC2)nc(Cl)n1 85789049 QTEOKBIRRYCSTK-UHFFFAOYSA-N 168.627 2.316 0 40 AEAB CC1(C)[C@@H](O)[C@@H]2CC[C@]1(C)C2 103612109 FWLIIRMKQDLQIM-KHQFGBGNSA-N 154.253 2.194 0 40 AEAB CCOC(=O)[C@@H]1CC=C(F)CC1 118090971 KBDWYRGBBWDLTP-SSDOTTSWSA-N 172.199 2.203 0 40 AEAB CCCCO[C@@H]1CN[C@H](CCC)C1 217853711 XNVFDPPEFDNWDR-MNOVXSKESA-N 185.311 2.334 0 40 AEAB CC1(C)[C@@H]2C[C@H]1CC[C@@]2(C)O 1640832 YYWZKGZIIKPPJZ-KHQFGBGNSA-N 154.253 2.194 0 40 AEAB CC(=O)CC(=O)O[C@@H]1CCC[C@@H](C)C1 1694334 OIAKUTVNEUKVMM-PSASIEDQSA-N 198.262 2.087 0 40 AEAB CCN(CC)[C@H]1C=CCCC1 2022249 NHPLRFBWGDLKLD-JTQLQIEISA-N 153.269 2.437 0 40 AEAB CC[C@](C)(N)C(C)(C)C 3627632 PEGUQAALUYQRSS-QMMMGPOBSA-N 129.247 2.160 0 40 AEAB Cc1ccc2snc(N)c2c1 3818474 YXZRCQJUEQSJRM-UHFFFAOYSA-N 164.233 2.187 0 40 AEAB CN[C@H](C)Cc1cccc(C)c1 11596720 CXVNKBVJDKMLOH-SNVBAGLBSA-N 163.264 2.145 0 40 AEAB FC(F)(F)COC(F)(F)F 14611418 MWVZDOGOCGRMOE-UHFFFAOYSA-N 168.036 2.085 0 40 AEAB C[C@@H]1CCCc2sc(N)nc21 19772737 QNLHFBTXUZMMGX-RXMQYKEDSA-N 168.265 2.165 0 40 AEAB Cc1nc(Cl)n(-c2ccccc2)n1 22125127 ZQDRIKMBXZAZGH-UHFFFAOYSA-N 193.637 2.229 0 40 AEAB COC(=O)c1c[nH]c2cc(C)ccc12 26896020 NJLDFQYDDBCJGG-UHFFFAOYSA-N 189.214 2.263 0 40 AEAB c1cc2c3c(c1)CCNC[C@@H]3CCC2 27712437 LLKLRSMCOMXZBR-LBPRGKRZSA-N 187.286 2.252 0 40 AEAB in-vitro C[C@@H]1CCCCN1C(=O)c1ccoc1 32903737 CGDOAQNUZIVQEI-SECBINFHSA-N 193.246 2.294 0 40 AEAB O=C1CC[C@H](OCc2ccccc2)C1 34411057 JUSLILFQZMQLMA-LBPRGKRZSA-N 190.242 2.325 0 40 AEAB N[C@@H]1CCCC[C@H]1Nc1ccccc1 39643024 UWISRGCDRULEQO-VXGBXAGGSA-N 190.290 2.368 0 40 AEAB CCc1ccc([C@@H]2C[C@@H]2CO)cc1 70452914 ZXSWMHLVERLSCQ-NEPJUHHUSA-N 176.259 2.345 0 40 AEAB Cc1cnc(NC(C)C)nc1Cl 72194604 OEHPPFIDFUHWAI-UHFFFAOYSA-N 185.658 2.259 0 40 AEAB CC(C)(C)OC(=O)Nc1ccno1 82046873 FVRWCLQWTZTRJR-UHFFFAOYSA-N 184.195 2.022 0 40 AEAB CO[C@H]1CCCC[C@H]1CCNC1CC1 85396359 HBNPELOPHMIBSB-JQWIXIFHSA-N 197.322 2.334 0 40 AEAB CCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2 95863035 INGCFUDUPJPKMI-AEJSXWLSSA-N 180.247 2.152 0 40 AEAB in-vitro Nc1ccc(NCCCC2CC2)nc1 96528431 LJJXKPGUBLMLKW-UHFFFAOYSA-N 191.278 2.266 0 40 AEAB COC1=C[C@@H]2C=C[C@H]1C=C/C=C/2 104281307 RJLYXCOYFVOMLM-FAZQCYFPSA-N 160.216 2.445 0 40 AEAB CC1Cc2ccccc2C1 2040672 MWGYLUXMIMSOTM-UHFFFAOYSA-N 132.206 2.421 0 40 AEAB Cc1ccc2c(c1)sc(=N)n2C 2455278 PMACKGVXHRBIPC-UHFFFAOYSA-N 178.260 2.028 0 40 AEAB CC[C@H](C)NC(=O)C1CCCCC1 6120853 YWLBYFUOLHHWTR-VIFPVBQESA-N 183.295 2.481 0 40 AEAB CC[C@@H](N)CCc1ccc(O)cc1 6412419 XSQBCUUOSBWSKN-SNVBAGLBSA-N 179.263 2.062 0 40 AEAB CCOc1ccccc1C[C@@H](C)CN 11975049 DJVQMFOLWWNOON-SNVBAGLBSA-N 193.290 2.223 0 40 AEAB CCN[C@@H](C)c1ccc(F)cc1 19471828 BENUOBWNUKJFTR-QMMMGPOBSA-N 167.227 2.496 0 40 AEAB in-vitro Cc1c(C=O)ccc(N(C)C)c1C 36382763 BVSCQZKTMRUGDY-UHFFFAOYSA-N 177.247 2.182 0 40 AEAB COc1cc(C)c(C)cc1C=O 36458784 BFVZDEJGUQFXCV-UHFFFAOYSA-N 164.204 2.125 0 40 AEAB Nc1cccnc1SC(F)(F)F 36819369 ZYNDMPSJJWWIKH-UHFFFAOYSA-N 194.181 2.276 0 40 AEAB CCn1nc(-c2ccccc2)cc1N 41043628 JNEHCCJOUCHEJJ-UHFFFAOYSA-N 187.246 2.152 0 40 AEAB Cc1cc(F)cc2c1CC[C@H]2N 50568880 UBXRNRVDWIOOKP-SNVBAGLBSA-N 165.211 2.080 0 40 AEAB CC[C@@H](O)c1ccc(NC(C)C)nc1 72225066 ZVHJDNDLKSJJAC-SNVBAGLBSA-N 194.278 2.345 0 40 AEAB O=C(O)c1cc(-c2ccsc2)on1 79124065 MJIFKVKUYBJCCP-UHFFFAOYSA-N 195.199 2.101 0 40 AEAB NCc1ccc(F)cc1C1CC1 82632756 JJFBFYJRGADWOB-UHFFFAOYSA-N 165.211 2.162 0 40 AEAB COC(=O)c1cc(Cl)c(C)s1 85392998 TZCNPGQNEMPZLQ-UHFFFAOYSA-N 190.651 2.497 0 40 AEAB Cc1ccc(CNN)c2ccccc12 89211797 QEJLWJAUWYTTCV-UHFFFAOYSA-N 186.258 2.112 0 40 AEAB CCc1ccc(C(=O)CC(C)=O)cc1 100351627 AWIWGSJPMJMLFL-UHFFFAOYSA-N 190.242 2.411 0 40 AEAB COC(=O)C1(C)CCC(F)CC1 252481817 CTBNKOCOSOMHJX-UHFFFAOYSA-N 174.215 2.078 0 40 AEAB C[S@](=N)(=O)Cc1ccccc1F 1565504828 OKFSQHQNVULZPK-LBPRGKRZSA-N 187.239 2.002 0 40 AEAB O=C(c1cccs1)N1CCCCC1 43193 YOBKBORPFGGUCG-UHFFFAOYSA-N 195.287 2.374 0 40 AEAB CC1=COC(=O)[C@@H]2[C@H](C)CC[C@@H]12 1607785 ZDKZHVNKFOXMND-BWVDBABLSA-N 166.220 2.109 0 40 AEAB endogenous,in-man C1CCCC(NC2=NCCO2)CCC1 1627439 IICONEMAVPCEOT-UHFFFAOYSA-N 196.294 2.075 0 40 AEAB C/C=C/C=C/C(=O)OCCC 1665045 JAVXBQKCKGHZHM-TWTPFVCWSA-N 154.209 2.072 0 40 AEAB C=Cc1cc(C)cc(OC)c1O 1686355 GRUMGMXCNJGRJZ-UHFFFAOYSA-N 164.204 2.352 0 40 AEAB CNc1c(C)cc2ncccc2c1N 2583513 FAOPMOSOIJRQBP-UHFFFAOYSA-N 187.246 2.167 0 40 AEAB in-vitro COc1cc(C(C)=O)cc(C(C)=O)c1 5884308 MQWOVRDXAJUQFQ-UHFFFAOYSA-N 192.214 2.100 0 40 AEAB CCOc1cccc(C[C@H](C)CN)c1 11975062 UDYPFJSLIRYBJY-JTQLQIEISA-N 193.290 2.223 0 40 AEAB CCCNC(=O)c1c(C)oc(C)c1C 12916913 NEWUSIRUFQACBX-UHFFFAOYSA-N 195.262 2.345 0 40 AEAB CC(C)c1ccc(NC(=N)N)cc1 31772060 LPOFCJMZSWBTHH-UHFFFAOYSA-N 177.251 2.115 0 40 AEAB Cc1ccc([C@@H]2CNC[C@@H](C)O2)cc1 32008413 HPWKEMXFKJMAMD-PWSUYJOCSA-N 191.274 2.044 0 40 AEAB O[C@@H]1CCC[C@@H]1Nc1ccccc1F 37689909 AIVZWMLWAYSUHL-WDEREUQCSA-N 195.237 2.151 0 40 AEAB CCN[C@H]1CCCCC[C@@H]1OCC 44045600 SUFXQLUEZCMVLX-QWRGUYRKSA-N 185.311 2.334 0 40 AEAB CSc1ccccc1C[C@H](C)N 44461586 VGKAKJXMHGNTFY-QMMMGPOBSA-N 181.304 2.298 0 40 AEAB Cc1cc(N)c(N2CCCC2)cc1C 45957764 GDHNJORPAOOPMQ-UHFFFAOYSA-N 190.290 2.486 0 40 AEAB Cc1cc(C)cc([C@@H]2C[C@H]2CN)c1 54588257 ZKURLBGWPAWODG-RYUDHWBXSA-N 175.275 2.366 0 40 AEAB O=CN1CCCC[C@H]1c1ccsc1 72221706 SZXDTDFSNNYWOK-JTQLQIEISA-N 195.287 2.432 0 40 AEAB C[C@@H](N)COCc1ccccc1Cl 82531293 KAULPWRHNAOVSY-MRVPVSSYSA-N 199.681 2.204 0 40 AEAB N[C@H](C(F)F)C1CCCCC1 87687367 XRIRCGSSMZLASD-ZETCQYMHSA-N 163.211 2.159 0 40 AEAB CCNc1c(Cl)ncnc1Cl 95097782 LHEMTMXDEZPQPJ-UHFFFAOYSA-N 192.049 2.215 0 40 AEAB Fc1ccc(N[C@@H]2CCSC2)nc1 231357270 WMURPOCGSMJDPK-MRVPVSSYSA-N 198.266 2.138 0 40 AEAB Cc1ccc(N[C@H]2CC[C@@H]2O)cc1C 585298735 AUBUCXPCPBHVIF-RYUDHWBXSA-N 191.274 2.239 0 40 AEAB CC(=O)Nc1ccc2nc(C)oc2c1 1384484 FPEWBBNQINQIOM-UHFFFAOYSA-N 190.202 2.095 0 40 AEAB C[C@H]1C[C@H](OCCO)CC(C)(C)C1 1562412 LXCLHHUGNSIGJH-UWVGGRQHSA-N 186.295 2.210 0 40 AEAB Cc1ccc(N=S(C)(C)=O)cc1 1865578 AKHHZYWKTWXXPM-UHFFFAOYSA-N 183.276 2.354 0 40 AEAB CCc1cccc(C)c1N[C@H](C)CO 2530764 ALFXNLHLMQREPR-SNVBAGLBSA-N 193.290 2.350 0 40 AEAB CC(=O)S/C=C\SC(C)=O 4721537 XSCDKUMPSUIJIR-ARJAWSKDSA-N 176.262 2.017 0 40 AEAB C=CC(=O)Nc1ccc(C)c(C)c1 5753790 YPQAMJJXLOHMDX-UHFFFAOYSA-N 175.231 2.428 0 40 AEAB C[C@@]1(Cl)CCCCC1=O 6067287 IDRWHLQDVSLCBJ-SSDOTTSWSA-N 146.617 2.127 0 40 AEAB CC/C(=C\CO)c1ccccc1 11535730 WLFAIMXLQONKHL-CSKARUKUSA-N 162.232 2.472 0 40 AEAB O=Cc1cnc(Nc2ccccc2)nc1 26340371 QNFHXIZSGIGYOU-UHFFFAOYSA-N 199.213 2.033 0 40 AEAB in-vitro CC[C@@H](N)Cc1ccc(C)cc1 32006237 STYLTFHVTUCTSI-LLVKDONJSA-N 163.264 2.275 0 40 AEAB in-vitro Cc1ccc(C(=O)C(C)C)o1 34621717 GZRYIISGMHXZIU-UHFFFAOYSA-N 152.193 2.427 0 40 AEAB CCOC(=O)CC1CCSCC1 38301782 WGKQUBVOAJZQCS-UHFFFAOYSA-N 188.292 2.083 0 40 AEAB in-vitro C[C@H](O)C1(c2ccccc2)CC1 62780741 SZAGNANIPCREKK-VIFPVBQESA-N 162.232 2.099 0 40 AEAB O=C(O)c1cc(C2CCC2)ccn1 74307558 GSYHUDVOZNQMHA-UHFFFAOYSA-N 177.203 2.047 0 40 AEAB NC1(c2ccc(Cl)c(F)c2)CC1 75067885 IXHCNCRLGZJHBK-UHFFFAOYSA-N 185.629 2.427 0 40 AEAB CC1=CC[C@](C)(C(=O)O)CC1 75541114 HETMKSQFLULCKN-VIFPVBQESA-N 154.209 2.208 0 40 AEAB CC(C)(C)c1nc(Cl)no1 95347822 GXTQKAOBBISPRJ-UHFFFAOYSA-N 160.604 2.021 0 40 AEAB in-vitro CC[C@H](O)c1ccc(F)cc1OC 95729377 DPPSERZGBFLMAR-VIFPVBQESA-N 184.210 2.278 0 40 AEAB C[C@@H]1C[C@H](O)[C@@H]2C[C@@H]1C2(C)C 104262174 VIGNRSKBPLHDGV-XGEHTFHBSA-N 154.253 2.049 0 40 AEAB CC(=O)[C@@H](c1ccccn1)C(C)C 1675441 XVNHFLRKTXTGOP-NSHDSACASA-N 177.247 2.410 0 40 AEAB CCC[C@@H](O)C(F)(Cl)Cl 2045672 UNJLBMRUWYLAQQ-SCSAIBSYSA-N 175.030 2.248 0 40 AEAB CCc1noc2c1C(=O)CC(C)(C)C2 5470423 UGRXDXGRZANHFG-UHFFFAOYSA-N 193.246 2.392 0 40 AEAB CCC(=O)C(C)(C)CC 5768030 YEDJXYBDQSVPFJ-UHFFFAOYSA-N 128.215 2.402 0 40 AEAB CCOc1cccc2sc(N)nc12 8652973 JHGMOMZRSFGBFV-UHFFFAOYSA-N 194.259 2.277 0 40 AEAB C1CCC(COC2CCNCC2)CC1 14628600 YEYURFMTLRXGBR-UHFFFAOYSA-N 197.322 2.335 0 40 AEAB in-vitro CCCOC(C)(C)C 32152118 FITVQUMLGWRKKG-UHFFFAOYSA-N 116.204 2.212 0 40 AEAB CNCc1cc(Cl)cs1 62709815 YREPFFCPSYVLQO-UHFFFAOYSA-N 161.657 2.121 0 40 AEAB Nc1ncc(-c2cccc(F)c2)o1 75843782 ZCGFXTMBULKBQD-UHFFFAOYSA-N 178.166 2.063 0 40 AEAB Cc1ccc([C@H]2CCCC2=O)nc1 85400044 GKTDGENTQDRUAJ-SECBINFHSA-N 175.231 2.227 0 40 AEAB CC(C)CCC[C@@H](C)NC(N)=S 2641166 AUEXUZQBMAFOBJ-MRVPVSSYSA-N 188.340 2.034 0 40 AEAB in-vitro C[C@@H]1C[C@@H](C(=O)O)[C@H]2CCC[C@@H]21 5211509 ALROYFVGHBWREY-LURQLKTLSA-N 168.236 2.143 0 40 AEAB Cc1cc(N2CCCCC2)ccn1 14983261 IBKGSZATXCWQOT-UHFFFAOYSA-N 176.263 2.380 0 40 AEAB CC(C)(C)[C@H]1CCCC[C@@H]1NN 19403888 KJLCPDATVUFYGR-IUCAKERBSA-N 170.300 2.055 0 40 AEAB Clc1nc(-c2ccccc2)n[nH]1 31775880 WUGMRLNXPOGSCB-UHFFFAOYSA-N 179.610 2.125 0 40 AEAB c1ccc(Cc2cn[nH]c2)cc1 36458725 DLHAWERXBUJHNY-UHFFFAOYSA-N 158.204 2.001 0 40 AEAB C[C@@H](O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 62714022 NRJMRNYOBYETKQ-YEPSODPASA-N 198.212 2.449 0 40 AEAB CSc1nc(C)c(C)c(Cl)n1 76536025 PENWDMZLCMBKQO-UHFFFAOYSA-N 188.683 2.469 0 40 AEAB Cc1ccnc(NN2CCCCC2)c1 96868729 KPXPQTXZVFBDLL-UHFFFAOYSA-N 191.278 2.203 0 40 AEAB