smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCC[C@@H]1CCCCC1=O 1690086 POYYYXPQBFPUKS-SECBINFHSA-N 154.253 2.936 0 40 AFAB Cc1ccc(-c2cc(N)on2)cc1C 3704508 RRCBKZJVNSTXOC-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CC(C)[C@@]1(CCN)CCOC(C)(C)C1 5399565 MOPYYUIMYCVIDR-LBPRGKRZSA-N 199.338 2.567 0 40 AFAB Cc1cc(C=O)cc(C)c1Cl 36532848 YCEPDQODIYNDRQ-UHFFFAOYSA-N 168.623 2.769 0 40 AFAB in-vitro CNC[C@@H]1C[C@@H]1c1ccccc1Cl 54588685 RKTUUDIHEHJLQJ-WPRPVWTQSA-N 195.693 2.663 0 40 AFAB O=Cc1ccc2c(F)cccc2c1 71256766 GVZGQFWCUNBEGF-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CC[C@H](O)c1ccc(Cl)c(F)c1 82677763 ZBXJMNMUMLYSLN-VIFPVBQESA-N 188.629 2.923 0 40 AFAB Cc1cc(F)cc([C@](C)(O)C(C)C)c1 86336385 LLRYMYPSRBIGRT-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB CC(=O)Sc1ccc(F)cc1C 95731035 ONQVXNLEBZTQSE-UHFFFAOYSA-N 184.235 2.773 0 40 AFAB O=Cc1cccc2cccc(F)c12 139112009 WIFMIURQPURGNR-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CC1CC(c2[nH]ncc2Cl)C1 242592271 OPILFMRUWONOLD-UHFFFAOYSA-N 170.643 2.577 0 40 AFAB CCC(=O)Nc1cc(C)cc(C)c1 84039 CYTUXMACISUSDU-UHFFFAOYSA-N 177.247 2.652 0 40 AFAB CC(C)(C)CNc1ccccn1 5283964 LDKRDTGJDTXAGK-UHFFFAOYSA-N 164.252 2.540 0 40 AFAB Cc1nccn1[C@@H](C)c1ccccc1 17022433 CILDGVODBJAMGO-JTQLQIEISA-N 186.258 2.801 0 40 AFAB in-man Cc1cccc(C(C)(C)CC(=O)O)c1 32008524 WXPMUKIBMKPKPW-UHFFFAOYSA-N 192.258 2.747 0 40 AFAB Cc1cc(Cl)nc(Cl)c1C=O 34168147 SRHRJWIUZARPIK-UHFFFAOYSA-N 190.029 2.509 0 40 AFAB CCSCC(=O)c1ccc(F)cc1 36180239 DRNZGKAJPLYDLM-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB N[C@H]1CCCOc2c(Cl)cccc21 36926610 DYZOLKINGZEDSH-VIFPVBQESA-N 197.665 2.512 0 40 AFAB in-vitro Oc1ccc2c(c1)OCc1ccccc1-2 39185661 GPQSNPDIFXIWFN-UHFFFAOYSA-N 198.221 2.952 0 40 AFAB NC[C@@H]1CCCC[C@@H]1c1ccccc1 59714350 KTGOIKRSPMISTP-QWHCGFSZSA-N 189.302 2.919 0 40 AFAB CC1=CC(C)=C(C)[C@H]1C 71789844 DGPNLWCCHIULCZ-QMMMGPOBSA-N 122.211 2.919 0 40 AFAB C[C@H](c1ccccc1)[C@@H]1CCCN1 72207990 CGEFMKSWZUCNDG-PWSUYJOCSA-N 175.275 2.542 0 40 AFAB C[C@H]1CC(=O)c2ccc(F)cc21 206476814 ZIYPORZOVUYRSS-LURJTMIESA-N 164.179 2.516 0 40 AFAB CCC[n+]1cccc2ccccc21 1718559 HJLJXUSVKKDAJT-UHFFFAOYSA-N 172.251 2.537 0 40 AFAB CCCCCNC(=O)c1ccoc1C 2744935 NODGFJUTKDOJKH-UHFFFAOYSA-N 195.262 2.508 0 40 AFAB CCC(=O)c1cc(F)c(F)cc1F 5226111 YPCKLYKWNGEYFG-UHFFFAOYSA-N 188.148 2.697 0 40 AFAB in-vitro CC[C@@H](NC1CC1)c1ccccc1 22150506 NHDWNHGNLZNXLR-GFCCVEGCSA-N 175.275 2.890 0 40 AFAB COc1cc(C=O)ccc1C(C)(C)C 34017016 SMWWWWLTDRAHEO-UHFFFAOYSA-N 192.258 2.805 0 40 AFAB CCCC(=O)c1cc(F)ccc1F 36156440 ODLDBEIFLZTLNI-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB Fc1ccc(NC2CCC2)cc1 44480088 RRNDNQWFYUCMGO-UHFFFAOYSA-N 165.211 2.790 0 40 AFAB O[C@@H]1CCCC[C@@H]1c1ccc(F)cc1 53751453 WOONSTDBFNVLTK-VXGBXAGGSA-N 194.249 2.844 0 40 AFAB in-vitro Cc1cnccc1N[C@H](C)C(C)C 70046866 ITHHAZUHVCMNDZ-SNVBAGLBSA-N 178.279 2.846 0 40 AFAB in-vitro COc1ccc(C(=O)C2CC2)c(C)c1 71453349 PVAUFVYXOUMTMS-UHFFFAOYSA-N 190.242 2.596 0 40 AFAB NCc1ccc2cc(Cl)ccc2c1 96032688 RXKWMRASYFJDGR-UHFFFAOYSA-N 191.661 2.952 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)N1C 223714385 JOIWYWVSIKQXJA-BXKDBHETSA-N 192.306 2.732 0 40 AFAB CC(C)n1cnc2ccccc21 499712 UMJVKPYTXOUBSB-UHFFFAOYSA-N 160.220 2.617 0 40 AFAB CN(C)C(=S)c1ccc(Cl)cc1 1737284 ANUVRTDELFGTRW-UHFFFAOYSA-N 199.706 2.577 0 40 AFAB C[C@H]1CC(=O)c2c([nH]c3ccccc23)C1 2543385 MNDQLNHLTBCQTK-MRVPVSSYSA-N 199.253 2.933 0 40 AFAB Cc1cccc(OCc2ccccc2)n1 13162933 RQWZQWXVNZBQFF-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB CNc1ccnc2cc(Cl)ccc12 15042964 UWTWMUXPAIGYME-UHFFFAOYSA-N 192.649 2.930 0 40 AFAB Cc1ccc(/C=C\[n+]2ccccc2)cc1 17377835 MZVYRWPKSUOHJJ-XFXZXTDPSA-N 196.273 2.910 0 40 AFAB N[C@@H]1C[C@@H]1c1ccc(-c2ccccc2)o1 70452773 VXIIERWQBZOAOW-WDEREUQCSA-N 199.253 2.761 0 40 AFAB Cc1cnc(S)c(C(F)(F)F)c1 96508949 WWCWNJHJMNSAFY-UHFFFAOYSA-N 193.193 2.698 0 40 AFAB CCC[C@@H]1C[C@@H](OCCC(C)C)CN1 217859705 ZXXMQBRASDRNED-VXGBXAGGSA-N 199.338 2.580 0 40 AFAB CC1(Cl)CCC(C)(C(=O)O)CC1 5415140 LANSGLVHTKMZNO-UHFFFAOYSA-N 190.670 2.649 0 40 AFAB CCC[C@@H](C)C(=O)c1ccccn1 43210462 TZSWDPXYMIGUQJ-SECBINFHSA-N 177.247 2.701 0 40 AFAB Oc1cccc(NCC2CCCC2)c1 50271484 ANWPOYZDSLUYOX-UHFFFAOYSA-N 191.274 2.994 0 40 AFAB CC(C)[C@@H]1CCC[C@H](N)CC1 83437076 VXEVPIVWDPNFBM-ZJUUUORDSA-N 155.285 2.550 0 40 AFAB in-vitro Cc1ccc(C)c(C(=O)C(F)F)c1 95916833 XQPXREPQYNMXAU-UHFFFAOYSA-N 184.185 2.751 0 40 AFAB Cc1cccc(Oc2cnccn2)c1 1888882052 IRNBXDXMONFRNM-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB Cc1nc2ccccc2n1C(C)C 1473036 RDHYPBIGZLJIDR-UHFFFAOYSA-N 174.247 2.926 0 40 AFAB O=C(c1cccc(Cl)c1)C1CC1 2514275 KAZICJBPLGSMDC-UHFFFAOYSA-N 180.634 2.933 0 40 AFAB CC(C)CNCc1c(F)cccc1F 19882935 HHNGHXQAUUSJIE-UHFFFAOYSA-N 199.244 2.710 0 40 AFAB C[C@H](N)[C@H]1C[C@@H]1c1cccc(Cl)c1 20594517 RBMUGDYILSYZJC-WHGOUJPWSA-N 195.693 2.791 0 40 AFAB Clc1cc(Cl)c2[nH]ncc2c1 59914028 PSGBPRKFNRSLBQ-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB in-vitro CN1CCC(C2CCCCC2)CC1 60313642 IVOZNJHNDZFUGZ-UHFFFAOYSA-N 181.323 2.909 0 40 AFAB CCc1ccc([C@H]2C[C@H](C)CCN2)o1 71790820 TVXUKQIKMWSFQP-MWLCHTKSSA-N 193.290 2.903 0 40 AFAB in-vitro Cc1cc(OC(C)C)cc(C)c1CO 83224921 JJYJKEQVTOBMSV-UHFFFAOYSA-N 194.274 2.583 0 40 AFAB Cc1ccccc1NC(=O)C1CCC1 362643 XAJAMAUHXGKZAA-UHFFFAOYSA-N 189.258 2.734 0 40 AFAB Cc1cc(N=O)ccc1N=O 3844836 XMQHFKGYFIMGMV-UHFFFAOYSA-N 150.137 2.791 0 40 AFAB C[C@H](N)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20391911 SFWUCJIFNPFGPA-BKDNQFJXSA-N 195.693 2.791 0 40 AFAB O=C(O)CCCCCc1cccs1 34101907 QGRMMRTWWJNTMT-UHFFFAOYSA-N 198.287 2.936 0 40 AFAB in-vitro CCCOc1ccc2[nH]ccc2c1 34449260 ZDJYYIGOESXISA-UHFFFAOYSA-N 175.231 2.957 0 40 AFAB in-vitro COc1cccc2cc(C=O)ccc12 34628352 GRSJJQKJOXOGJA-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB in-vitro C[C@@H]1N[C@H](C)C[C@H]1c1ccccc1 70587212 NAMYMELPHNHNLV-JFGNBEQYSA-N 175.275 2.541 0 40 AFAB in-vitro c1ccc2c(c1)CCCCC2 77989656 HEOQXHNKRXRCTO-UHFFFAOYSA-N 146.233 2.956 0 40 AFAB Nc1ccc(N2CCCC2)cc1Cl 82170027 QDCTUTLLWSOQMS-UHFFFAOYSA-N 196.681 2.522 0 40 AFAB CCCOCc1cc(F)ccc1C=O 95738710 OBHCKIZNHGHADG-UHFFFAOYSA-N 196.221 2.565 0 40 AFAB Cc1ccc(F)cc1C(=O)C(F)F 95917046 LSAMTOZPUNTHQQ-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB c1ccc2c3c(ccc2c1)CC3 104924711 MXVTXRCFKWSEAZ-UHFFFAOYSA-N 154.212 2.938 0 40 AFAB Cc1ccc(NC(=O)CC(C)C)cc1 383591 KMGUTHKHSSVKDE-UHFFFAOYSA-N 191.274 2.980 0 40 AFAB CCCC(=O)N[C@H](C)c1ccccc1 405583 IEXZQIBYHMBUJQ-SNVBAGLBSA-N 191.274 2.664 0 40 AFAB C[C@@H](c1ccccc1)C(C)(C)O 2027330 XXGXYJJUPNMOCT-VIFPVBQESA-N 164.248 2.561 0 40 AFAB C1CCN=C(NC2CCCCC2)CC1 3866653 KEFFYBUWIADPQB-UHFFFAOYSA-N 194.322 2.881 0 40 AFAB CC(C)[C@H](C)NCCc1cccs1 19949016 JHAZISJORYLINQ-JTQLQIEISA-N 197.347 2.925 0 40 AFAB CC[C@@H](O)Cc1cccc(Cl)c1 32007800 HRCPGRKVZIKLOE-SNVBAGLBSA-N 184.666 2.653 0 40 AFAB CC/C=C\C/C=C\CCCO 34408122 NKODDQZVUPANMP-CWWKMNTPSA-N 154.253 2.671 0 40 AFAB O=Cc1ccc2cnc(Cl)cc2c1 95704933 IIDFWXAOLMWNOQ-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB in-vitro CC1=Nc2ccccc2[C@H]1C 100037045 WTKQWMXNMCDOKI-ZETCQYMHSA-N 145.205 2.896 0 40 AFAB C[C@H](N)c1cccc(C(F)F)c1 104581136 FJDSZADRDSXBSE-LURJTMIESA-N 171.190 2.644 0 40 AFAB C[C@H](Oc1ccccc1Cl)[C@@H]1CO1 164841245 VNKMVQTZPCWYNB-XVKPBYJWSA-N 198.649 2.506 0 40 AFAB CCCCOC(=O)OCC(C)(F)F 1083809192 WMHPRXVJVQTTIQ-UHFFFAOYSA-N 196.193 2.595 0 40 AFAB O=C(O)c1ccc2ccsc2c1F 1083812564 SMGBEHACNSNTTR-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB Cc1nc(COC2CCC2)cs1 1206441753 GWWIBJDDXVDDPC-UHFFFAOYSA-N 183.276 2.521 0 40 AFAB c1cc(-c2ccsc2)ccn1 334309 HVPPTNADZDAEQR-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB CCOC(=O)c1cccc(SC)c1 1688898 DXATWXQPWLCGPA-UHFFFAOYSA-N 196.271 2.585 0 40 AFAB CC(C)C[C@@H]1C(=O)Nc2ccccc21 6744009 UHNMEXRCASTLJV-JTQLQIEISA-N 189.258 2.768 0 40 AFAB CCCNc1ccc(C)cc1 19964537 YPEZCZIRPXYWSI-UHFFFAOYSA-N 149.237 2.817 0 40 AFAB O=C(O)[C@@H]1CCCCc2ccccc21 34373520 IWWVDVJJFIJZQE-LLVKDONJSA-N 190.242 2.581 0 40 AFAB in-vitro CNC[C@@H]1C[C@@H]1c1ccc(Cl)cc1 54588486 KXQNBADXPDWBIX-GXSJLCMTSA-N 195.693 2.663 0 40 AFAB Cc1cnc(C(C)C)nc1Cl 72204525 GQTAXQZKINZLAM-UHFFFAOYSA-N 170.643 2.562 0 40 AFAB Fc1cccc2oc(Cl)nc12 79065377 CBASZTHGTVVIGC-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB in-vitro Cc1cc(N)c(F)cc1C(F)(F)F 91252184 SCCCZPNCTRGYDF-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB O[C@@H]1CCC[C@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C1 100934265 MNXVGUCFLBZRQY-MLGHIDQZSA-N 194.318 2.974 0 40 AFAB O=C1C[C@H]2C[C@H]1[C@@H]1C3CCC(CC3)[C@H]21 104186398 MMUOMTVIQATUIH-XIMAJTDPSA-N 190.286 2.648 0 40 AFAB NCc1cccc2ccc(Cl)cc12 108268496 ALYVZNWEEXNADT-UHFFFAOYSA-N 191.661 2.952 0 40 AFAB Cc1cccc(NC[C@@H]2CC[C@H]2C)n1 256052842 OWLGTTCISYDJQH-KOLCDFICSA-N 190.290 2.848 0 40 AFAB Cc1ccc(NC(C)C)cc1 2525194 OMQZTBCIXIXKBF-UHFFFAOYSA-N 149.237 2.815 0 40 AFAB in-vitro Cc1cccc(OC[C@@H]2CCCO2)c1 4429861 WTOHWYGZODWVNU-LBPRGKRZSA-N 192.258 2.553 0 40 AFAB CCC[C@@H]1OCC(C)(C)[C@H](C)O1 4803742 PGGPGJZFNBSTKO-DTWKUNHWSA-N 172.268 2.574 0 40 AFAB C[C@@H](NC1CC1)c1cccc(F)c1 19275852 UXVMDYRPNAIGLL-MRVPVSSYSA-N 179.238 2.639 0 40 AFAB CCc1ccc([C@@H]2C[C@@H]2[C@@H](C)N)cc1 20392061 MRLDOPQNZJDFKE-WQAKAFBOSA-N 189.302 2.700 0 40 AFAB CCOc1ccc2cc(N)ccc2c1 36533412 QZQNQRWVSFPEGY-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB FC(F)(F)/C=C/C(F)(F)F 64370165 NLOLSXYRJFEOTA-OWOJBTEDSA-N 164.048 2.667 0 40 AFAB Cc1cccc2c(N)cccc12 71256828 RXMBXSHMGQNEKV-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB Cc1c(C=O)oc2cc(F)ccc12 82321136 VHGCMPFHNWMNQF-UHFFFAOYSA-N 178.162 2.693 0 40 AFAB in-vitro Cc1ccc2c(c1)SCCCN2 95884068 CYZUZKUAVHWEHR-UHFFFAOYSA-N 179.288 2.903 0 40 AFAB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C[C@@H]2CC(=O)O 148173583 GMGADCJXOUVOLE-SBMIAAHKSA-N 196.290 2.924 0 40 AFAB Cc1ccc2[nH]nc(C(F)F)c2c1 575629323 QFNKSXDHOVECHB-UHFFFAOYSA-N 182.173 2.809 0 40 AFAB C/C=C(\C)CC[C@@](C)(O)CC 1596803 AFRHFYJZKMQWQJ-CYNRKNSPSA-N 156.269 2.894 0 40 AFAB CCCCCNCc1ccccc1 1662294 GSSNBCHDTWIOLI-UHFFFAOYSA-N 177.291 2.966 0 40 AFAB O[C@H]1CCCc2c1[nH]c1ccccc21 3132361 GXUZLXNKCOCTLH-NSHDSACASA-N 187.242 2.538 0 40 AFAB CCCn1cnc(Cl)c1Cl 19702717 RFZPKTGQCHKMBQ-UHFFFAOYSA-N 179.050 2.600 0 40 AFAB CCC[C@@H](C)OC(=O)CC(C)C 32167579 DUJBVANUBSYWGF-SECBINFHSA-N 172.268 2.764 0 40 AFAB COc1ccc2c(C)coc2c1 32189434 DDZKXTFBNJQQGP-UHFFFAOYSA-N 162.188 2.750 0 40 AFAB COc1cc(Cl)cc(Cl)c1N 33610899 NMGHEOHOYKBWEM-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB N[C@@H]1CCC[C@@H](c2ccccc2)C1 33641063 CJRUDCMOPMVAIB-VXGBXAGGSA-N 175.275 2.672 0 40 AFAB in-vitro CCSCC(=O)c1cccs1 36196810 JYPCTFQOOWATQA-UHFFFAOYSA-N 186.301 2.684 0 40 AFAB CC(C)CCC[C@H]1CCCCN1 39291290 OVXGRFZPXYVMEZ-LLVKDONJSA-N 169.312 2.955 0 40 AFAB CCc1ccc([C@@H]2C[C@@H](C)CCN2)o1 71790821 TVXUKQIKMWSFQP-ONGXEEELSA-N 193.290 2.903 0 40 AFAB in-vitro Cc1ccc2c(Cl)nc(C)nc2c1 95830564 KHGABTIUAGDZAJ-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB Cc1cccc(N)c1N1CCCCC1 96867658 MCOPUGXVOCIMGY-UHFFFAOYSA-N 190.290 2.568 0 40 AFAB Fc1cnc2[nH]c(C(F)F)cc2c1 575628817 AKEKMBKRBLTOFP-UHFFFAOYSA-N 186.136 2.640 0 40 AFAB CC(C)C[C@@H]1[C@H](C(C)C)C=NN1C 4946290 FHKJYAJGGMKGLW-WDEREUQCSA-N 182.311 2.605 0 40 AFAB CC[C@@H](C)[C@H](C)NC1CCCC1 20085983 LTAUULSBBMCGOE-ZJUUUORDSA-N 169.312 2.953 0 40 AFAB CC[C@@H](O)c1ccc(Cl)s1 36156298 OFXFFAXLCQLCGL-RXMQYKEDSA-N 176.668 2.845 0 40 AFAB CCNC[C@H](CC)c1ccccc1 36923793 CKDGQUSKFUAVSS-NSHDSACASA-N 177.291 2.790 0 40 AFAB in-vitro Cc1nc(C2CC2)nc(Cl)c1C 37947825 ZYEPESRJJBKXFY-UHFFFAOYSA-N 182.654 2.624 0 40 AFAB C[C@H](C(=O)O)c1cc2ccccc2o1 40740249 LTVQXCJIJREDGA-ZETCQYMHSA-N 190.198 2.621 0 40 AFAB in-vitro CC(=O)Cc1cc(C)c2ccccc2n1 95096699 UOCWHLYRIUJJCQ-UHFFFAOYSA-N 199.253 2.675 0 40 AFAB COC(=O)CC1CCCCCC1 95883699 MJYCWOIEBDRRNT-UHFFFAOYSA-N 170.252 2.520 0 40 AFAB CCCCc1ccc(C[C@@H](C)O)cc1 96543428 HVKLDJVTBSMNHV-LLVKDONJSA-N 192.302 2.953 0 40 AFAB O[C@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)C1 102776941 MNXVGUCFLBZRQY-VLJOUNFMSA-N 194.318 2.974 0 40 AFAB CN(c1ccccc1)[Si](C)(C)C 196320009 LUZXFCNMHQMIBH-UHFFFAOYSA-N 179.339 2.958 0 40 AFAB CCNCc1cccn1[C@H](C)CC 223689258 KFAXUQBOCVTULR-SNVBAGLBSA-N 180.295 2.569 0 40 AFAB c1ccc(N2N=N[C@H]3CCC[C@@H]32)cc1 1711760 OEZUMGJJZUYOPZ-QWRGUYRKSA-N 187.246 2.795 0 40 AFAB CCCC[C@H](CCC)C(=O)O 2005687 HWXRWNDOEKHFTL-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB in-vitro Nc1ccc(-c2cccc(O)c2)cc1 2528953 QYWZHZKOIPJCKM-UHFFFAOYSA-N 185.226 2.641 0 40 AFAB C[C@@H]1CC[C@@H](C)N1c1cccc(N)c1 8703831 CCTWMWFUXDCJOQ-NXEZZACHSA-N 190.290 2.646 0 40 AFAB Cc1cc2c(=S)nc[nH]c2s1 31933558 JZAZRQKRXAOPRY-UHFFFAOYSA-N 182.273 2.662 0 40 AFAB CC[C@H](O)c1cc(C)ccc1C 32006289 VHFHVLYXKPLTID-NSHDSACASA-N 164.248 2.747 0 40 AFAB Cc1cccc(CCNC(C)C)c1 36154488 MFEYPHKAANISHW-UHFFFAOYSA-N 177.291 2.536 0 40 AFAB CCSCC(=O)c1cccc(F)c1 37353157 WYVDXVSOYFBPJU-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)O)C2 39393338 ZURRKVIQUKNLHF-FYBVGQRMSA-N 182.263 2.533 0 40 AFAB COC(=O)[C@H](C)c1cccc(Cl)c1 52248394 JQQFQGADNSHPPM-SSDOTTSWSA-N 198.649 2.617 0 40 AFAB in-vitro Clc1cc(-c2ccsc2)ncn1 84026142 ZSXJNGUMKWLZNB-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CC(C)(C)[C@H]1CC[C@@H](N)CC1 100074681 BGNLXETYTAAURD-KYZUINATSA-N 155.285 2.550 0 40 AFAB O=C1CCCC[C@@H]1[C@H]1CCCCC1=O 492492 YFUSQWHVEGGTDW-NXEZZACHSA-N 194.274 2.505 0 40 AFAB CO[C@H]1C=C(C)c2ccccc21 3848292 YATFFJNYYBBJNA-NSHDSACASA-N 160.216 2.791 0 40 AFAB C[C@H](O)CCC1CCCCC1 6020484 ZBLQQRZVKHLRBF-VIFPVBQESA-N 156.269 2.728 0 40 AFAB CCn1c(C)c(C)c2cc(N)ccc21 6678367 BYAURDDVLLDKOG-UHFFFAOYSA-N 188.274 2.860 0 40 AFAB in-vitro Cc1ccsc1CNC(C)C 19880439 SPXWKQPRAOWJIC-UHFFFAOYSA-N 169.293 2.555 0 40 AFAB in-vitro Cc1ccc2c(F)cccc2n1 39088887 SWORQESBJDIGQX-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB N[C@@H]1CC[C@H](c2cccc(Cl)c2)C1 57489841 SQVBYSXOQRNRRS-GXSJLCMTSA-N 195.693 2.935 0 40 AFAB Cc1cc(Cl)cc2nc(N)sc12 73638410 HSXRLOAWKHVSMV-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB CCCC[C@@H](N)c1cccc(C)n1 82451508 ILLLXPYLOQKQTH-SNVBAGLBSA-N 178.279 2.580 0 40 AFAB Cc1ncccc1-c1cccnc1C 88284342 CPKXJQAHRJNGON-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB Oc1ccc(Oc2cccnc2)cc1 88613835 AWPCZCUJZRRDNK-UHFFFAOYSA-N 187.198 2.580 0 40 AFAB in-vitro Cc1cc(=O)c2ccccc2s1 237890 MGMTVGPDPYFNAU-UHFFFAOYSA-N 176.240 2.570 0 40 AFAB CC[C@H](C)C(=O)Nc1cccc(F)c1 5665490 SZVSQPGNEFUGQK-QMMMGPOBSA-N 195.237 2.810 0 40 AFAB Cc1ccc([C@@H](N)C(C)C)cc1 9245911 DCGCLQGIZXOQQO-NSHDSACASA-N 163.264 2.651 0 40 AFAB CCc1ccc([C@@H](C)CCN)cc1 11629492 NAMYYVSNNXNUEH-JTQLQIEISA-N 177.291 2.701 0 40 AFAB CC/C=C\C/C=C/CCOC(C)=O 14614335 CMNKZQXSZSHGNF-KXKKYDSASA-N 182.263 2.852 0 40 AFAB endogenous,in-man CCN[C@H](CC)c1ccccc1 19519564 IFIZHIAVDJBZBY-LLVKDONJSA-N 163.264 2.747 0 40 AFAB in-vitro CCOc1ccc([C@@H](O)CC)cc1 19736884 BJTFSJALTYYMKU-NSHDSACASA-N 180.247 2.529 0 40 AFAB c1cncc(NCc2cccs2)c1 19884184 WXKZTJOEIBCLSB-UHFFFAOYSA-N 190.271 2.755 0 40 AFAB CCCOc1ccc(C)cc1C(C)=O 31893393 YAUMQACGEFVNSF-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB Cc1nc2ccc(Cl)nc2s1 34135537 QZKHWZUBIKKZEY-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB CS[C@H](C)c1cccc(N)c1 40908697 OSTQWAREBXRUSD-SSDOTTSWSA-N 167.277 2.693 0 40 AFAB in-vitro CNC[C@H]1C[C@H]1c1ccccc1Cl 54588690 RKTUUDIHEHJLQJ-PSASIEDQSA-N 195.693 2.663 0 40 AFAB Fc1cc(F)c2c(c1)C=CCC2 71259680 SQVICXDNASSTAD-UHFFFAOYSA-N 166.170 2.924 0 40 AFAB C[C@H](c1cccc(N)c1)C(F)(F)F 75839466 GELAXKCHNJCAAL-ZCFIWIBFSA-N 189.180 2.935 0 40 AFAB C/C=C/NC(=S)Nc1ccccc1 104181820 ZLCXNKBZBWQRKG-KRXBUXKQSA-N 192.287 2.507 0 40 AFAB C[C@H](N)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 242677086 SYHVXOTXZPIFPO-BTQIBKBOSA-N 181.323 2.796 0 40 AFAB CC(C)CC[C@@H](CO)C(C)C 1692487 SFIQHFBITUEIBP-JTQLQIEISA-N 158.285 2.687 0 40 AFAB Nc1ccccc1-c1ccc(O)cc1 2528949 XEAJHRZJCLFCSU-UHFFFAOYSA-N 185.226 2.641 0 40 AFAB CC(C)(C)C1C=CC=C1 2565590 ZATNUISQHWOHHK-UHFFFAOYSA-N 122.211 2.775 0 40 AFAB CC[C@](C)(O)c1ccc(C)cc1 3846240 OSMIIEJACABGAC-NSHDSACASA-N 164.248 2.613 0 40 AFAB Cc1cc(F)c2ncccc2c1 12481222 ZZYAIEIVYVLSSL-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB in-vitro Cc1cccc2c1NCC[C@H]2C 34266366 YXKQBKVGMBSEIP-MRVPVSSYSA-N 161.248 2.914 0 40 AFAB in-vitro Fc1cccc(NC2CCCC2)n1 40711866 ZZGDROUHUWIBLA-UHFFFAOYSA-N 180.226 2.575 0 40 AFAB COc1cc(C(F)F)ccc1F 47203508 NETZZKLWRPAGKE-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB Cc1cc(C)c2c(c1)CC=C2 55168342 KIEPLAOSYPLFEI-UHFFFAOYSA-N 144.217 2.873 0 40 AFAB CC(C)C[C@@H](C(=O)O)C1CCC1 84331812 ASYGUVOWXPEFPJ-SECBINFHSA-N 170.252 2.533 0 40 AFAB CC(=O)OC[C@@H]1CC=C(C)C[C@@H]1C 95863044 MEGYWGIVWOSBDW-ONGXEEELSA-N 182.263 2.542 0 40 AFAB Cc1n[nH]c2c1[C@H]1CC[C@@]2(C)C1(C)C 100128428 VZQDXPNNIQZTFL-PRHODGIISA-N 190.290 2.893 0 40 AFAB COc1cc(SC)ccc1F 149685117 INGGVMJZDLPKML-UHFFFAOYSA-N 172.224 2.556 0 40 AFAB CCCN(CCC)C(=S)CC 1737354 YHOLNLTUMZQQEH-UHFFFAOYSA-N 173.325 2.846 0 40 AFAB O=Cc1oc2ccccc2c1Cl 5948692 LCUJMIJZIBBAAX-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB in-vitro CCc1nc2cccc(C(C)=O)c2o1 12336423 IBFPEMOLCCKSKX-UHFFFAOYSA-N 189.214 2.593 0 40 AFAB in-vitro CC(C)CN[C@@H]1CCC[C@H](C)C1 19882956 LHBPUHAIRCOUJI-WDEREUQCSA-N 169.312 2.811 0 40 AFAB OCc1ccc(Cl)c2ccccc12 39278609 YJGYJNTZRNCUIG-UHFFFAOYSA-N 192.645 2.986 0 40 AFAB in-vitro Cc1n[nH]c2c1[C@@H]1CC[C@@]2(C)C1(C)C 40174045 VZQDXPNNIQZTFL-QPUJVOFHSA-N 190.290 2.893 0 40 AFAB CCCCc1ccc([C@@H](C)NN)cc1 82530643 JHCBJCVRZOFCBF-SNVBAGLBSA-N 192.306 2.554 0 40 AFAB C=C/C=C\C(C)(C)C 83262731 YKCQGTKPNABNLF-SREVYHEPSA-N 110.200 2.775 0 40 AFAB CC(Cl)(Cl)C(F)(F)F 90557384 DCWQLZUJMHEDKD-UHFFFAOYSA-N 166.957 2.743 0 40 AFAB CCSc1cccc(F)c1 95729783 GMNOQQWCFQQIHO-UHFFFAOYSA-N 156.225 2.938 0 40 AFAB CC[C@@H](C)n1c(C)cc(CNC)c1C 223675535 QSNUVXLLKHDQLH-SECBINFHSA-N 194.322 2.795 0 40 AFAB CC(C)[C@H]1CC[C@@H](C)C(=O)C1 1626974 GCRTVIUGJCJVDD-BDAKNGLRSA-N 154.253 2.648 0 40 AFAB endogenous,in-man Nc1cc2c(cc1O)-c1ccccc1C2 1690486 BXMVCHGDUODCLA-UHFFFAOYSA-N 197.237 2.546 0 40 AFAB COc1cccc(C(=O)C(C)(C)C)c1 2514223 IPTMKVLYPISCRA-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB in-vitro Cc1cccc(C)c1C(=O)C1CC1 2514278 KTGJMZINBPMLEJ-UHFFFAOYSA-N 174.243 2.896 0 40 AFAB CCCNc1ccc([N+]#N)cc1 4823629 VQBCCCVFGDPKDU-UHFFFAOYSA-N 162.216 2.993 0 40 AFAB CCCCS/C=C/C(=O)OCC 5784140 WZXZMHBVQOKFSD-SOFGYWHQSA-N 188.292 2.597 0 40 AFAB CCOc1ccc(NC(C)C)cc1 19772331 ROUZHMHAKAUBBL-UHFFFAOYSA-N 179.263 2.906 0 40 AFAB CC[C@H](C)N[C@H]1CCCC[C@@H]1C 19881923 OIZHKVFLWCNMPM-DCAQKATOSA-N 169.312 2.953 0 40 AFAB C(=NCc1ccccc1)c1cccnc1 29786692 DXDPRQLAIWIMDP-UHFFFAOYSA-N 196.253 2.701 0 40 AFAB CCOC(=O)C12CCC(C)(CC1)C2 36459120 LUWSOBHKUFSQMT-UHFFFAOYSA-N 182.263 2.520 0 40 AFAB CC(C)(C)c1cccc(CCO)c1 44381190 VPLRTGQKSKQRPO-UHFFFAOYSA-N 178.275 2.519 0 40 AFAB CNc1cccc(-n2cccc2)c1 62796895 CZDULQBOEZOTEP-UHFFFAOYSA-N 172.231 2.519 0 40 AFAB CC/C=C\C(C)C 83310073 IQANHWBWTVLDTP-WAYWQWQTSA-N 98.189 2.609 0 40 AFAB CCCC[C@@H](CC)[C@H](C(C)=O)N(C)C 1693478 OAQOGWHPYWQUMY-NEPJUHHUSA-N 199.338 2.722 0 40 AFAB CO[C@H]1c2ccccc2CC1(C)C 1725023 RHNOVDGFHCFLEY-NSHDSACASA-N 176.259 2.956 0 40 AFAB COc1ccc2c(c1)C(C)(C)[C@H](C)N2 34423998 JPJCJVLMPPNLQB-QMMMGPOBSA-N 191.274 2.787 0 40 AFAB CNC[C@@H]1C[C@@H]1c1cc(C)cc(C)c1 54590174 FMMDFZNAQQVFOL-QWHCGFSZSA-N 189.302 2.626 0 40 AFAB Nc1ccc(-n2cccc2)cc1Cl 62716010 VAXOFHLUZHADSD-UHFFFAOYSA-N 192.649 2.713 0 40 AFAB Cc1c2c(c(C)c3c1CC3)CC2 68568712 QYLISTLVLZOXIG-UHFFFAOYSA-N 158.244 2.501 0 40 AFAB CC[C@@H](O)c1ccc(SC)cc1 71453277 QEFRVWYUEKHSJO-SNVBAGLBSA-N 182.288 2.852 0 40 AFAB C[C@H]1CCc2sc(C=O)cc2C1 75464531 TVEPNPCBQITNKY-ZETCQYMHSA-N 180.272 2.685 0 40 AFAB Fc1ncc(C(F)F)cc1Cl 77012100 CBQSAFXCORJYPW-UHFFFAOYSA-N 181.544 2.812 0 40 AFAB C=Cc1cccc2cccnc12 78677340 WRTNGGDLQMFSJL-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB Nc1cc(-c2ccccc2)cs1 103568695 ZIDLLXZOOHLVHZ-UHFFFAOYSA-N 175.256 2.997 0 40 AFAB in-vitro CC1(C)[C@@H]2CC[C@]1(C)[C@@H](CC(=O)O)C2 114661021 CRCRWSPYNRCZFN-KBVBSXBZSA-N 196.290 2.924 0 40 AFAB CC(C)N1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825771 BUAZYQJMPACLRH-VHSXEESVSA-N 192.306 2.731 0 40 AFAB CC=Cc1ccc(OC)cc1 1857626922 RUVINXPYWBROJD-UHFFFAOYSA-N 148.205 2.728 0 40 AFAB CCN(C(=O)C(C)C)c1ccccc1 302189 WLSDTVMBKIGEBL-UHFFFAOYSA-N 191.274 2.696 0 40 AFAB Cc1nc2cc(F)c(F)cc2nc1C 340549 FHHYBPFAKBJDHJ-UHFFFAOYSA-N 194.184 2.525 0 40 AFAB Cc1ccccc1CCC(=O)C1CC1 2516406 ITABVQWFCCCEKE-UHFFFAOYSA-N 188.270 2.907 0 40 AFAB CCCCN[C@H]1CCCC[C@H]1C 19906934 XUUVYGVYVQRMAD-MNOVXSKESA-N 169.312 2.955 0 40 AFAB Cc1cc2cc(C=O)cnc2cc1C 22124182 NYRPALJPETXWBT-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB CCCc1cc(O)ccc1Cl 34426878 PANDSHVJMGCDGA-UHFFFAOYSA-N 170.639 2.998 0 40 AFAB CN[C@H](C)CCc1cccc(Cl)c1 38000988 YQPBSBFIEZUBMH-SECBINFHSA-N 197.709 2.881 0 40 AFAB O=C(O)c1cccc(C2CCC2)c1 88190013 UJQRIEBZAHFCEV-UHFFFAOYSA-N 176.215 2.652 0 40 AFAB in-vitro CCC(=O)c1cc(C)c(Cl)cc1O 150210864 ALVKRVDFUNXNGL-UHFFFAOYSA-N 198.649 2.947 0 40 AFAB CC(C)(O)C1([Si](C)(C)C)CC1 222066920 ASOXWJRQYAPNAP-UHFFFAOYSA-N 172.344 2.630 0 40 AFAB CCCOCc1ccn([C@@H](C)CC)n1 408715502 TZZADRLZVMLRRB-JTQLQIEISA-N 196.294 2.781 0 40 AFAB CC(C)CC[C@@H]1CCCC[C@@H]1O 1243567 BUZQSNSPVVCNMW-QWRGUYRKSA-N 170.296 2.974 0 40 AFAB CCN(C(C)=N)c1ccccc1 1625185 LHHGNFDTLLPZPI-UHFFFAOYSA-N 162.236 2.510 0 40 AFAB CC(=O)NC(C)(C)[C@@H]1CC=C(C)CC1 1640456 VEJCRBUNIYKDTJ-LLVKDONJSA-N 195.306 2.648 0 40 AFAB C[C@H](O)c1ccc(F)c(Cl)c1 2541338 RGGSPHGSOUBBIC-YFKPBYRVSA-N 174.602 2.532 0 40 AFAB in-vitro Cc1c([C@@H](C)N)oc2ccccc12 21949999 RPFUXVGRERMSGL-MRVPVSSYSA-N 175.231 2.761 0 40 AFAB in-vitro CCC[C@H]1CCCC(=O)C1 34075451 JTWWWMMYLTUDHS-QMMMGPOBSA-N 140.226 2.546 0 40 AFAB c1ccc2c(c1)Oc1cccnc1O2 34266021 PMKZEDFCVXHSIG-UHFFFAOYSA-N 185.182 2.980 0 40 AFAB CCOc1ccc([C@@H](N)CC)cc1C 36720553 KTAXYKMZLBEAJD-NSHDSACASA-N 193.290 2.804 0 40 AFAB CC(C)c1ccc(C[C@@H](C)O)cc1 53784409 OYDGTBAXIOLNFE-SNVBAGLBSA-N 178.275 2.733 0 40 AFAB CCC12C[C@@H]3C[C@H](C1)CC(CO)(C3)C2 65336754 VNWYCXNTFCFKAT-MPEURRAXSA-N 194.318 2.975 0 40 AFAB CNCc1cc(C)ccc1OC(C)C 70954715 IKXQFQVFNPQOLZ-UHFFFAOYSA-N 193.290 2.502 0 40 AFAB OCC1(Cc2ccc(Cl)cc2)CC1 85037432 UUIIQBKUMVZFAZ-UHFFFAOYSA-N 196.677 2.655 0 40 AFAB in-vitro Cc1ccc(CC(C)(C)O)cc1Cl 95729124 GONSKZVFONJJKM-UHFFFAOYSA-N 198.693 2.962 0 40 AFAB CC(C)[C@H](C)NCc1cccc(F)c1 20305389 NZHHLCIQMFIDKF-JTQLQIEISA-N 195.281 2.960 0 40 AFAB CNC[C@H]1C[C@H]1c1cccc(Cl)c1 54588523 PVBRALOXNBWOQT-KOLCDFICSA-N 195.693 2.663 0 40 AFAB CC(=O)c1cc(F)c2[nH]ccc2c1 71790187 RGHWJYVPTAEIPT-UHFFFAOYSA-N 177.178 2.510 0 40 AFAB CCCCNCc1cccn1CCC 85608279 REUHBQNAZOTYOI-UHFFFAOYSA-N 194.322 2.788 0 40 AFAB C[C@@H]1C=C[C@H](C)[C@H](C)C1 114446396 GLAJVFVWRKTVLL-HRDYMLBCSA-N 124.227 2.855 0 40 AFAB CCCNc1cc(C)n(CC(C)C)n1 256051619 JXFJDKOXIJSOKH-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB Cc1ccc(C)c(OC(=O)C2CC2)c1 383633 VOKXTKJRQAPYKX-UHFFFAOYSA-N 190.242 2.619 0 40 AFAB CCCCCN[C@H](C)CCC 5820691 ZHGJYFYOVKKNQY-SNVBAGLBSA-N 157.301 2.955 0 40 AFAB CNCc1cccc(-c2ccco2)c1 12370317 WMCXJYGZLCREMM-UHFFFAOYSA-N 187.242 2.666 0 40 AFAB in-vitro CCCC[C@H](CC)[C@@H]1OC[C@@H](C)O1 12436976 LCLAMHROTUWUDE-OUAUKWLOSA-N 186.295 2.964 0 40 AFAB CC(C)CCNCc1cccc(F)c1 19911829 WOQMCZVCNPBKMR-UHFFFAOYSA-N 195.281 2.961 0 40 AFAB CC(C)SCC[C@H]1CCCCN1 43499639 PVFMNBGVTZKGMZ-SNVBAGLBSA-N 187.352 2.660 0 40 AFAB Cc1ccc2c(c1)c([C@H](C)N)cn2C 71492801 PAIZQMJBIVAIJE-VIFPVBQESA-N 188.274 2.506 0 40 AFAB CC[C@H](N)c1ccc(C)cc1F 95675090 NHPJJYXBJGTVAD-JTQLQIEISA-N 167.227 2.544 0 40 AFAB O=Cc1ccccc1C1CCC1 107159416 OXJFDUURJXWYBN-UHFFFAOYSA-N 160.216 2.767 0 40 AFAB Nc1ccc2c(c1)[nH]c1ccccc12 2000671 IGLKULAEHPBIJL-UHFFFAOYSA-N 182.226 2.903 0 40 AFAB CCC[C@H](N)c1cccc(F)c1 37466105 YVAAOXFAYOJLEF-JTQLQIEISA-N 167.227 2.626 0 40 AFAB Cc1cc(O)ccc1NCC(C)C 70621782 FMYRFJMKUUFDQC-UHFFFAOYSA-N 179.263 2.769 0 40 AFAB CO[C@@H](C)c1ccc(S)cc1 72220229 SQQRVGKNJSYSJO-ZETCQYMHSA-N 168.261 2.683 0 40 AFAB CN1CCCC[C@@H]1c1cccs1 72221648 NWEJXNGPOVZWSU-SECBINFHSA-N 181.304 2.905 0 40 AFAB CC1=C[C@H](C)C(C)=C1C 82040285 HIQTVHZKAQZJLI-LURJTMIESA-N 122.211 2.919 0 40 AFAB C[C@@H](N)c1cccc2c1CCCC2 83591463 BBIYYVNEPUDYHG-SECBINFHSA-N 175.275 2.585 0 40 AFAB Cc1cc(F)c2nc(C)ccc2c1 85399697 QXCXMKZDZMCBEY-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB Cc1c(F)cccc1[C@@H]1C[C@H]1[C@@H](C)O 225673852 NFZOHHBTLCICDG-MIMYLULJSA-N 194.249 2.618 0 40 AFAB CCCCCC[C@H](C)OC(C)=O 2043764 SJFUDWKNZGXSLV-VIFPVBQESA-N 172.268 2.908 0 40 AFAB Cc1cc2c(cc1C)NC[C@H](C)C2 11633178 PSWZPBYOZIVARA-MRVPVSSYSA-N 175.275 2.908 0 40 AFAB CCCCSc1nccc(C)n1 16639463 OGIIQXCFWSITFV-UHFFFAOYSA-N 182.292 2.677 0 40 AFAB CC(C)C(=O)N[C@H](C)c1cccs1 32986494 SMQFAZCLXPZFOI-MRVPVSSYSA-N 197.303 2.581 0 40 AFAB CC(C)CC1(C(=O)O)CCCC1 54632497 NERLYDILUOMBJD-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CC(=O)C1C[C@@H](C)C[C@H](C)C1 59555607 BYAGTDRBAUXTFK-YUMQZZPRSA-N 154.253 2.648 0 40 AFAB in-vitro CCN1CCC[C@@H]1c1cccnc1C 72211282 NLHLRXFUVYFMBK-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CCCCNCC1CC(CC)C1 85392695 YMWBESPDHWYULQ-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB CC[C@@H](CCOC)CNC1CCCC1 85396311 DNZGCYKCKREYKL-NSHDSACASA-N 199.338 2.581 0 40 AFAB Clc1ccc2cccn2c1 96029126 MSNSGOOTOLRXBM-UHFFFAOYSA-N 151.596 2.593 0 40 AFAB CC(C)c1ccc2c(c1N)CCC2 2113474297 IREPHWBKWVUXEK-UHFFFAOYSA-N 175.275 2.881 0 40 AFAB C[C@@H]1CCN[C@@H](c2ccccc2)C1 1675456 BZDIWFHRNXDPHC-ZYHUDNBSSA-N 175.275 2.747 0 40 AFAB C=CC(=O)Oc1cccc2ccccc12 2571984 SOEDHYUFNWMILE-UHFFFAOYSA-N 198.221 2.931 0 40 AFAB c1ccc2c(c1)NC1(CCCC1)O2 3850767 OFXSAEXUKQTZIK-UHFFFAOYSA-N 175.231 2.761 0 40 AFAB CCC[C@@H]1CCCCN1C(=O)OCC 4901262 POQFCBRUDOFCIJ-SNVBAGLBSA-N 199.294 2.798 0 40 AFAB COc1cccc([C@H](C)NC2CC2)c1 21957498 MWQMHNNIPNCATC-VIFPVBQESA-N 191.274 2.508 0 40 AFAB Nc1csc(-c2ccccc2)c1 34578529 GQNDKVSFMBAOLF-UHFFFAOYSA-N 175.256 2.997 0 40 AFAB CCOCCN[C@@H](C)C1CCCCC1 37269168 LIPPNKDCEPGFPD-NSHDSACASA-N 199.338 2.581 0 40 AFAB Cc1sc(N)c(C(=O)C2CC2)c1C 60279961 QGPDXKGRFGMESQ-UHFFFAOYSA-N 195.287 2.540 0 40 AFAB in-vitro CCCCCC[C@H](C)n1ccc(N)n1 71978680 ANESFDMFJDKHJA-JTQLQIEISA-N 195.310 2.997 0 40 AFAB CC(C)c1cc(C2CCC2)[nH]n1 252500152 SNWNKISRULIDHL-UHFFFAOYSA-N 164.252 2.801 0 40 AFAB CC(C)CC(=O)Nc1ccccc1F 383722 PYPFTFUZOKXMKM-UHFFFAOYSA-N 195.237 2.810 0 40 AFAB c1ccc2cc3[nH]cnc3cc2c1 1477241 USYCQABRSUEURP-UHFFFAOYSA-N 168.199 2.716 0 40 AFAB Cc1ccc2c(c1)[C@@](C)(O)CCS2 5754512 RATHXNXHEKCPSD-NSHDSACASA-N 194.299 2.698 0 40 AFAB CCCCNCc1cccc(F)c1 5973584 CDZXTUXULNFHSG-UHFFFAOYSA-N 181.254 2.715 0 40 AFAB COC1=CCCCCCC1 6130098 LACILBBCPMXTKX-UHFFFAOYSA-N 140.226 2.871 0 40 AFAB in-vitro CC(C)NC1[C@H](C)CCC[C@H]1C 19880421 SXKKFHLFFKXIRF-NXEZZACHSA-N 169.312 2.809 0 40 AFAB Cc1ccc([C@@H](O)c2cccs2)o1 34552144 PXPMIRYGLVOPSP-SNVBAGLBSA-N 194.255 2.731 0 40 AFAB CCC[C@H](O)c1ccc(F)c(F)c1 36156498 QFQPKLYYWRNEFC-JTQLQIEISA-N 186.201 2.798 0 40 AFAB CC(C)Nc1cccc(NC(C)C)n1 72233280 FRLVJFSSCJQZPQ-UHFFFAOYSA-N 193.294 2.722 0 40 AFAB CC1(C)CC(N)(c2ccccc2)C1 83162152 LXQRASKSNMFLMJ-UHFFFAOYSA-N 175.275 2.661 0 40 AFAB C1CN[C@H](C[C@H]2C[C@H]3CC[C@H]2C3)C1 101271525 BMNFIOJZHXIOJO-YFKTTZPYSA-N 179.307 2.565 0 40 AFAB in-vitro CC(=O)OC[C@@H]1[C@H](C=C(C)C)C1(C)C 1663788 OTWVMTYIYNDIOQ-WDEREUQCSA-N 196.290 2.788 0 40 AFAB C=C(c1ccccc1)[n+]1cccc(C)c1 2570498 SLIVGLGMESSCQK-UHFFFAOYSA-N 196.273 2.802 0 40 AFAB Cc1ccc([C@@H](N)C2CC2)c(C)c1 3739123 MTHDHHKEPLZOAB-LBPRGKRZSA-N 175.275 2.713 0 40 AFAB C(=C/c1csnn1)\c1ccccc1 4013151 LLWUWMROYZSXNO-VOTSOKGWSA-N 188.255 2.709 0 40 AFAB Cc1ccc(OC(C)C)cc1 6070941 ZHNNNPIVFOUVOO-UHFFFAOYSA-N 150.221 2.782 0 40 AFAB Fc1ccc(Cl)c2[nH]ccc12 14986067 BCLHBKXFGWZSIO-UHFFFAOYSA-N 169.586 2.960 0 40 AFAB in-vitro C[C@H](NCc1ccc(F)cc1)C1CC1 19943721 GCCADRCRXVOFPO-VIFPVBQESA-N 193.265 2.714 0 40 AFAB CC(C)Nc1cccc(Cl)n1 42783856 MXLUWILNJVZECS-UHFFFAOYSA-N 170.643 2.555 0 40 AFAB CC[C@H]1CCc2cc(O)ccc2C1 45809563 VTSMEPQNVJBDAA-VIFPVBQESA-N 176.259 2.907 0 40 AFAB Cc1ccc(OCC(C)C)c(C=O)c1 66153061 HLZRIIBKTKSFRH-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB C=Cc1ccc(N2CCCC2)nc1C 72224529 FRXTVXDJWJIZFL-UHFFFAOYSA-N 188.274 2.633 0 40 AFAB Fc1cccc(OC(F)F)c1F 95215564 MBVJUCPCSFMODD-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB CSc1cc(Cl)ncc1F 95616438 SRPJSZORWMCZPH-UHFFFAOYSA-N 177.631 2.596 0 40 AFAB O=Cc1cccc2c1ccn2CC1CC1 96530017 HJVAQLYXYSPMFT-UHFFFAOYSA-N 199.253 2.864 0 40 AFAB CC[Si](CC)C(C)C 197459515 SOKXWQYYBBCCOQ-UHFFFAOYSA-N 129.299 2.931 0 40 AFAB C[C@H]1CC[C@@H]1COc1cccc(N)c1 252509956 YZCLDGSDGRPMEU-VHSXEESVSA-N 191.274 2.694 0 40 AFAB CC(C)(C)C1CCC(OC=O)CC1 1583954 ZIIKTNCFALFPNK-UHFFFAOYSA-N 184.279 2.764 0 40 AFAB CC(C)(C)[C@H](N)Cc1ccccc1 5284123 OTRQGAZWLJRILG-LLVKDONJSA-N 177.291 2.603 0 40 AFAB in-vitro Nc1ccc(-c2ccccc2)s1 6116755 RKBJFUYQLLNSII-UHFFFAOYSA-N 175.256 2.997 0 40 AFAB CNCCc1cccc2ccccc12 34407481 YGXDJFKCOBYLFG-UHFFFAOYSA-N 185.270 2.602 0 40 AFAB in-vitro CCC[C@H](O)c1ccc(F)cc1OC 95729221 OVUCOPGSSHKWTC-JTQLQIEISA-N 198.237 2.668 0 40 AFAB FC1(F)CCC2(CCCNC2)CC1 213403475 KOYPSSSFGXVENP-UHFFFAOYSA-N 189.249 2.566 0 40 AFAB CCCCCNc1cnn(CC)c1C 256051793 KMZOWCORHADLQC-UHFFFAOYSA-N 195.310 2.814 0 40 AFAB CCCCNc1nn(C(C)C)cc1C 256052936 PGCPKLAGCLMQQM-UHFFFAOYSA-N 195.310 2.984 0 40 AFAB O=Cc1cc(F)c(C(F)F)cc1F 307109763 NGESAHBIIPEAFA-UHFFFAOYSA-N 192.111 2.715 0 40 AFAB CC1=CC(=O)O[C@H](c2ccccc2)C1 161897 SVMFLXHTBXCJEJ-NSHDSACASA-N 188.226 2.621 0 40 AFAB CCCC(C)(C)Br 2579088 JXHHVVMPTVKBGI-UHFFFAOYSA-N 165.074 2.960 0 40 AFAB CCCC[C@@H](O)CC(C)C 2579188 BIAVIOIDPRPYJK-SECBINFHSA-N 144.258 2.584 0 40 AFAB biogenic,in-vitro COc1ccc([C@H](N)C(C)C)cc1C 9245926 GDVXRQXDGGIAKN-GFCCVEGCSA-N 193.290 2.659 0 40 AFAB CCC1CCC(NCCCOC)CC1 20142161 PKYGVMRDOXAHMD-UHFFFAOYSA-N 199.338 2.581 0 40 AFAB Cc1c([C@@H](C)N)oc2ccc(F)cc12 36928745 GMYNJYUMIFYTFP-SSDOTTSWSA-N 193.221 2.900 0 40 AFAB in-vitro CCCc1c[nH]c2cc(O)ccc12 45809592 JVAOYWIWGKNINR-UHFFFAOYSA-N 175.231 2.826 0 40 AFAB O=C(c1cccc(F)c1F)C1CC1 59895660 YIYRUJJFEXXRIN-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CN1CCCC[C@H]1c1ccc(F)cc1 72221843 MGBGEVLDWNXAMN-LBPRGKRZSA-N 193.265 2.983 0 40 AFAB CCCN[C@H](C)c1ccn(CCC)c1 78405938 KTLJXEWRFYKSPD-LLVKDONJSA-N 194.322 2.959 0 40 AFAB CC(C)Cc1cccc(C(=O)O)c1 82667864 CKRIXBYUPYKARN-UHFFFAOYSA-N 178.231 2.583 0 40 AFAB Clc1cccc2c1CC[C@@H]1O[C@@H]21 100087572 ZJZWKTAMXHPWGL-UWVGGRQHSA-N 180.634 2.726 0 40 AFAB C1=C/CCCC/C=C/1 100215882 RRKODOZNUZCUBN-ZPUQHVIOSA-N 108.184 2.673 0 40 AFAB Cc1ccc2cc(N)ccc2c1 1595351 GSUBEKBKJCYWBJ-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB CCCCCC[C@H](C)C(=O)OC 2566468 PUTZZJOMRXPKCK-VIFPVBQESA-N 172.268 2.766 0 40 AFAB CCSCN1CCCC[C@H]1C 4901276 FOLYMGUTOVTXIG-SECBINFHSA-N 173.325 2.571 0 40 AFAB CC[C@@H](c1ccccc1)N(C)C 5599111 NKNKIKKRCHVEGU-NSHDSACASA-N 163.264 2.699 0 40 AFAB O=C1CC[C@H](c2ccc(Cl)cc2)O1 5842199 MDOWPKVKTIICSH-SECBINFHSA-N 196.633 2.718 0 40 AFAB Cc1cc([C@@H]2CCCN2)sc1C 12397612 OFPJNQLPXHTRKA-VIFPVBQESA-N 181.304 2.789 0 40 AFAB C/C=C/C=C\COC(=O)CC(C)C 17022352 REOXEEUZRQJYKG-DEQVHDEQSA-N 182.263 2.708 0 40 AFAB Cc1ccc(Cl)c2c1C(=O)CCO2 36669618 DLVFGPLZDMJAEP-UHFFFAOYSA-N 196.633 2.614 0 40 AFAB in-vitro Cc1ccc(CNCC(C)C)cc1F 37855532 GATPBYWFLVSRBK-UHFFFAOYSA-N 195.281 2.880 0 40 AFAB CCc1ccc([C@H](O)C(C)(C)C)o1 68592633 VXLWBLWVGDNGMP-JTQLQIEISA-N 182.263 2.922 0 40 AFAB in-vitro CCCCC1CC(CNCC)C1 85392698 UBYBHPWFNZSOEZ-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB CCc1sc(C(=O)O)cc1Cl 85392979 SLBWNFQJCRWHMB-UHFFFAOYSA-N 190.651 2.662 0 40 AFAB CC(C)c1ccc2ccc(=O)[nH]c2c1 145846519 WXZXHMHUWCWILA-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB CC(C)c1nc(Cl)nc2c1CCC2 238161956 BNGUYAFPBJNWQV-UHFFFAOYSA-N 196.681 2.742 0 40 AFAB CCCCO[C@H](C)OCC(C)(F)F 1083807003 NPIHCOHBPCZPGI-QMMMGPOBSA-N 196.237 2.821 0 40 AFAB C[C@@H]1OC(c2ccccc2)O[C@@H]1C 12402993 KELZBYQXUNVXEU-SLHIUPAKSA-N 178.231 2.509 0 40 AFAB CC(C)Nc1ccc(F)c(F)c1 19918258 ADVGIEJIUCIANF-UHFFFAOYSA-N 171.190 2.785 0 40 AFAB CC[C@@H](C)Oc1ccccc1C(=O)O 20217273 QQBIFTKOEMNXBP-MRVPVSSYSA-N 194.230 2.562 0 40 AFAB in-vitro CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 22146194 YTBGOGYBXOBGEC-TWJXAIAZSA-N 193.334 2.811 0 40 AFAB in-vitro Cc1ccc(C)c(C(C)(C)CN)c1 41200075 BSNJOALHFUASPR-UHFFFAOYSA-N 177.291 2.540 0 40 AFAB Cc1cc2ncc(Cl)cc2[nH]1 44712909 HQZNAOPBKYQWFY-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1 60713980 FZLUIZGAVYVQEG-WDEREUQCSA-N 195.693 2.935 0 40 AFAB Cc1ccccc1OCc1cccnc1 70250510 RYWKXJBUJQJULZ-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB COc1cc(Cl)c2ccccc2n1 79007072 NRHZVBQTBUCSQH-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB CC/C=C/CC[C@@H]1CCCC(=O)O1 86864001 UJHDFCVFLRPEJQ-HMDXOVGESA-N 182.263 2.829 0 40 AFAB COc1cccc(CC(F)(F)F)c1 91361872 VIVFXXWMQAGXDI-UHFFFAOYSA-N 190.164 2.800 0 40 AFAB C[C@@]1(C(=O)O)CC[C@H]1c1ccccc1 217791492 MNZZQZCXRVSKGY-CMPLNLGQSA-N 190.242 2.655 0 40 AFAB CCO[C@H](C)c1ccc(C)c(N)c1 218264651 DKGDCDAQUSVYOV-SECBINFHSA-N 179.263 2.675 0 40 AFAB C[C@H](N)[C@H]1C[C@H]1c1cccc(Cl)c1 242648577 RBMUGDYILSYZJC-XROYCOCOSA-N 195.693 2.791 0 40 AFAB CCC1(C)COC2(CCCC2)OC1 1670818 YBAIFFVUASUONK-UHFFFAOYSA-N 184.279 2.720 0 40 AFAB CC1C[C@H](C)[C@@H](C)C1 2034532 PNUFYSGVPVMNRN-YUMQZZPRSA-N 112.216 2.689 0 40 AFAB OCc1ccc(-c2cccc(F)c2)o1 8727804 AETHGBXPSQJZTH-UHFFFAOYSA-N 192.189 2.578 0 40 AFAB O=C(Nc1ccccc1F)C1CCC1 12976310 MNNINWKLSVASGX-UHFFFAOYSA-N 193.221 2.564 0 40 AFAB CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 13777635 FQPYRWAIWQNTFQ-UNTZMWQOSA-N 193.334 2.955 0 40 AFAB c1ccc2c(-c3nnco3)cccc2c1 22114847 MJQNQKYYOCSNKD-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB Cc1ccccc1-c1ccnc(N)c1 44120362 LBCDBSNUUFVOLC-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CC1(C)CCC2(CCNC2)CC1 70654670 LGQXXGURZQOOCG-UHFFFAOYSA-N 167.296 2.566 0 40 AFAB Fc1ccc(OC(F)(F)Cl)cc1 95215745 ZZNKGCGNVFQMCN-UHFFFAOYSA-N 196.555 2.994 0 40 AFAB O[C@H]1CC[C@]23CCCC[C@@]2(CC3)C1 104281922 GKVCHKMWBWGAAV-SDDRHHMPSA-N 180.291 2.872 0 40 AFAB CC(C)c1c[nH]c2ccccc2c1=O 575422445 GCMRFPPPMGNXGX-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB CC(C)CCNC(=O)c1cccs1 362718 VNFMHXIHXJIFRW-UHFFFAOYSA-N 197.303 2.524 0 40 AFAB Cc1scc(-c2ccccc2)[n+]1C 3167986 LBQKKQHTIUHCOS-UHFFFAOYSA-N 190.291 2.548 0 40 AFAB COc1ccc2cc(C)ncc2c1 13208604 UIBRIYQVQCXESP-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB CCc1ccc2c(c1)C(=O)C[C@H](C)O2 35741263 JZDGUMYVXKOJDO-QMMMGPOBSA-N 190.242 2.603 0 40 AFAB CCCOc1ccc(NC)cc1 38057114 DPQQLOSQCXXZPA-UHFFFAOYSA-N 165.236 2.517 0 40 AFAB S=C1CCCN1Cc1ccccc1 38234905 QRUOAUZJVLZQIA-UHFFFAOYSA-N 191.299 2.610 0 40 AFAB CCN1CCCC[C@H]1c1ccco1 60261874 XGYSLOUFQZVULX-JTQLQIEISA-N 179.263 2.827 0 40 AFAB CNc1noc2ccc(Cl)cc12 72209038 PVRCLSOAIGGWPZ-UHFFFAOYSA-N 182.610 2.523 0 40 AFAB in-vitro C=Cc1cnc(NCCC)cc1C 72223219 JMYQLTYOAWJDGU-UHFFFAOYSA-N 176.263 2.855 0 40 AFAB Cc1ccc(Oc2ccccc2)nn1 114518927 BHABVUFDGOVSJI-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB OCc1ccc(F)c2sccc12 238726338 RBDUHHAQPRMIRG-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB c1ccc2c(c1)SCCS2 163908 VIDHILKLKOQXEB-UHFFFAOYSA-N 168.286 2.884 0 40 AFAB CC(C)(C)COC(=O)c1ccccc1 1587680 ZBPDCWGVJKTGND-UHFFFAOYSA-N 192.258 2.890 0 40 AFAB CC/C=C/C(C)C 1699391 IQANHWBWTVLDTP-AATRIKPKSA-N 98.189 2.609 0 40 AFAB C[C@@H]1COP(Oc2ccccc2)O1 1705226 GTOMKQMEUXJYIJ-UOGPZTOASA-N 198.158 2.728 0 40 AFAB CCOCCNc1cccc(C)c1C 4728653 VKOIHKVEKACENC-UHFFFAOYSA-N 193.290 2.752 0 40 AFAB CCCCC[C@H](N)c1ccccn1 53816978 DACFVNSCAUUVSC-JTQLQIEISA-N 178.279 2.662 0 40 AFAB O=Cc1cnc2cc(Cl)ccc2c1 74271139 GGCVKVWBSTYDRM-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB CC1(C)C[C@@H](F)C[C@@H](CC(=O)O)C1 219683013 QUYZHUYZSUIAFK-YUMQZZPRSA-N 188.242 2.626 0 40 AFAB CCCNCc1cccn1C(C)C 223688972 LYFOKIMHFAOMSP-UHFFFAOYSA-N 180.295 2.569 0 40 AFAB CCC[C@@H](O)c1ccc(OC)cc1 406926 PMDLQDMTQRQNDB-LLVKDONJSA-N 180.247 2.529 0 40 AFAB in-vitro C=CC(=O)Nc1cccc2ccccc12 2508000 MQDUBLLPBLXPNJ-UHFFFAOYSA-N 197.237 2.964 0 40 AFAB CCC[C@@H]1O[C@H](C)CC(C)(C)O1 4410276 PGMLMEISMYASAA-RKDXNWHRSA-N 172.268 2.717 0 40 AFAB Fc1nccc(Cl)c1Cl 14982615 MKOVSIGZRKFZFE-UHFFFAOYSA-N 165.982 2.528 0 40 AFAB CC(C)N[C@H](C)c1ccc(F)cc1 19880581 AGHIBRJHSPTBHT-SECBINFHSA-N 181.254 2.885 0 40 AFAB CC(C)C[C@@H](C)NCc1ccco1 22150243 BMFPUDLVBYHXDM-SNVBAGLBSA-N 181.279 2.804 0 40 AFAB CCCOc1ccc(C)cc1[C@H](C)O 35630159 OAAWHJGFBSYXSM-JTQLQIEISA-N 194.274 2.837 0 40 AFAB CCCC(=O)c1ccc2c(c1)CCO2 36942050 FGGPEWNPFJAVCV-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB CCCCc1nsc(Cl)n1 47218891 VFDBEEIQXDGHDO-UHFFFAOYSA-N 176.672 2.534 0 40 AFAB CC[C@@](C)(O)c1ccc(F)c(C)c1 55191883 ORFZGMHWHPBROA-LLVKDONJSA-N 182.238 2.752 0 40 AFAB C[C@H]1CCCNc2ccccc21 59594009 IMVHEPOFTIRWHU-VIFPVBQESA-N 161.248 2.996 0 40 AFAB in-vitro Clc1cn(-c2ccccc2)cn1 69949508 VOAWQKKQTOEJSG-UHFFFAOYSA-N 178.622 2.526 0 40 AFAB CC1(C)CCNC[C@H]1c1ccccc1 82882128 BOCJUWGFFDLICP-LBPRGKRZSA-N 189.302 2.790 0 40 AFAB CCn1ncc2c1C(C)(C)CC2(C)C 575424785 MWIJWGXVXJOIMN-UHFFFAOYSA-N 192.306 2.862 0 40 AFAB CCC(=O)c1c(C)[nH]c(C)c1C 1610640 MVRSEMYGUPSPQO-UHFFFAOYSA-N 165.236 2.533 0 40 AFAB CCCCCOC(=O)CC(C)C 1677780 QURFFFCYNQXLCU-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB endogenous,in-man CCO[C@@H]1CCc2ccccc2C1 4759419 WSBWWURDOIIQSL-GFCCVEGCSA-N 176.259 2.580 0 40 AFAB Cc1ccc(C)c(CNC(C)C)c1 35843784 JBQMEDNDFAJDFI-UHFFFAOYSA-N 177.291 2.801 0 40 AFAB CC(C)C(=O)c1cc(F)ccc1F 36156438 UJXOHSNBJKFWMT-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@@H]1c1ccc(C)c(C)c1 37169395 GZPAKFKHSHIYPE-QWHCGFSZSA-N 188.270 2.996 0 40 AFAB O=Cc1ccc2nccc(Cl)c2c1 71261348 INLPDPKYJXJJMT-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB in-vitro Oc1ccc(F)cc1-c1cscn1 85389637 FRNRLTSGOQVABL-UHFFFAOYSA-N 195.218 2.655 0 40 AFAB in-vitro Fc1cc(F)cc(OC(F)F)c1 95215748 FGNRLOLIIQGLPW-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB CSc1ccc(CC(C)(C)O)cc1 95729410 VWPSKPQLQUGADT-UHFFFAOYSA-N 196.315 2.722 0 40 AFAB CC[C@@H](O)Cc1ccc(Cl)c(C)c1 96543493 FPQRLESKJJFJSU-SNVBAGLBSA-N 198.693 2.962 0 40 AFAB CCCCc1sccc1C(=O)O 150157183 ZXMQSMVOAGTMAN-UHFFFAOYSA-N 184.260 2.789 0 40 AFAB CC(C)n1ncc2cnc(Cl)cc21 1857788507 HKHXWBSCBKKRME-UHFFFAOYSA-N 195.653 2.666 0 40 AFAB CCCC(=O)c1ccc(C)o1 1596542 IFHKZUYQKMDHIN-UHFFFAOYSA-N 152.193 2.571 0 40 AFAB Cc1cc(C)c2c(c1)CCC2 1718961 BSYQUYXSAFIGLB-UHFFFAOYSA-N 146.233 2.792 0 40 AFAB CC(=O)OCC(C)(C)c1ccccc1 1732416 PEBXDRHRHPKKHS-UHFFFAOYSA-N 192.258 2.527 0 40 AFAB CCOC(=O)[C@@H]1C(=C(C)C)CC[C@H]1C 3846070 BBAPLWXMGDNNPA-KOLCDFICSA-N 196.290 2.932 0 40 AFAB Cc1cccc(NC(=O)[C@@H]2C[C@H]2C)c1 12975039 WLECWMQAPUXNHU-MWLCHTKSSA-N 189.258 2.590 0 40 AFAB CCOCCCN[C@H]1CCC[C@@H](C)C1 19962833 AOYSOGYUEVGEOI-NEPJUHHUSA-N 199.338 2.581 0 40 AFAB CCN1CCC[C@H]1c1cccs1 71856399 JSTZUIGZRCCPMS-VIFPVBQESA-N 181.304 2.905 0 40 AFAB CC(C)c1ccc(N)cc1F 83825200 GPKLGLANZUPGLT-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB in-vitro Cc1c(F)cc2c(C)ccnc2c1N 85399611 YGMGBMFNVNSFAW-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB Cc1c(Cl)cccc1CC(C)(C)O 95729156 PGJMJZICJNQOPM-UHFFFAOYSA-N 198.693 2.962 0 40 AFAB C/C=C/CC/C=C/C 1682826 LAGGTOBQMQHXON-GGWOSOGESA-N 110.200 2.919 0 40 AFAB in-vitro C[C@@H]1CCCN(Cc2ccccc2)C1 4288726 VUEWBPBFUKIDKK-GFCCVEGCSA-N 189.302 2.919 0 40 AFAB CCCN[C@@H](C)c1cccs1 19488692 QCPHSRPYXVWDCH-QMMMGPOBSA-N 169.293 2.809 0 40 AFAB CN[C@H](C)CCc1ccccc1Cl 38000992 VQZFGDPENFZWBI-SECBINFHSA-N 197.709 2.881 0 40 AFAB NCCCc1ccc2ccccc2c1 43559344 JHUYTXKVFLOJSS-UHFFFAOYSA-N 185.270 2.731 0 40 AFAB c1cnc2ccc(-c3ccn[nH]3)cc2c1 72207331 KJGIQLBOCILURU-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB CCCN1CCC[C@@H]1c1ccccn1 72210976 KGFAZKQCRWIDTR-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB Cc1[nH]c2ccc(N)c(C)c2c1C 82399326 KLDARVXVPAKMSQ-UHFFFAOYSA-N 174.247 2.675 0 40 AFAB CC(C)(C)c1cccc(O)c1F 95709904 WURPKFBBXRQCOE-UHFFFAOYSA-N 168.211 2.829 0 40 AFAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)C[C@@H]2CC(=O)O 148173789 GMGADCJXOUVOLE-AUTRQRHGSA-N 196.290 2.924 0 40 AFAB Cc1ncn(C2CCCC2)c1Cl 408717129 WAZDTAVPXJNFDI-UHFFFAOYSA-N 184.670 2.960 0 40 AFAB COC(=O)C(=C(C)C)c1ccccc1 162311 YUOZTXHDHOQARN-UHFFFAOYSA-N 190.242 2.653 0 40 AFAB C/C=C\C(=O)Nc1cccc(Cl)c1 5329238 DYPIIHRTZAUBPA-RQOWECAXSA-N 195.649 2.855 0 40 AFAB CC1(C)CC[C@@H](N)c2ccccc21 19727464 PQWSVQOVSHHKNZ-LLVKDONJSA-N 175.275 2.758 0 40 AFAB CC(C)C(=O)N[C@@H](C)c1cccs1 32986492 SMQFAZCLXPZFOI-QMMMGPOBSA-N 197.303 2.581 0 40 AFAB Cc1cc(F)ccc1OC(F)F 47203276 HXWRNLIADDNLCU-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB C1=C[C@H]2C[C@@H]1c1ccccc12 66354635 IEGYXSAHRKJELM-DTORHVGOSA-N 142.201 2.827 0 40 AFAB C[C@@]1(c2ccccc2Cl)C[C@H]1CO 70453413 HYFGZXTUVRTALA-GZMMTYOYSA-N 196.677 2.610 0 40 AFAB CCCOc1cccc(S)c1 79757247 QGHFSKAJKBCKRB-UHFFFAOYSA-N 168.261 2.764 0 40 AFAB CC(C)(C)[C@H]1CCC[C@@H](N)CC1 82025295 JJRUOAOJNGXQNV-VHSXEESVSA-N 169.312 2.940 0 40 AFAB in-vitro CCN(CC)Cc1cccc(S)c1 95739504 POWMNAPPTCFFAE-UHFFFAOYSA-N 195.331 2.817 0 40 AFAB Cc1nccc(Oc2ccccc2)n1 137338419 YIXSTLMFTRBPDF-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB C[C@H]1CC=CC[C@H]1[C@H]1OCC[C@@H](C)O1 4430203 VORKUBWUYLEKDS-QCNOEVLYSA-N 196.290 2.740 0 40 AFAB CCCC[C@H](CC)C(OC)OC 5225701 PNCLVYKEOAAKCK-VIFPVBQESA-N 174.284 2.822 0 40 AFAB CC(C)c1cccs1 5761688 LOXBELRNKUFSRD-UHFFFAOYSA-N 126.224 2.872 0 40 AFAB in-vitro C[C@@H](CNC1CC1)c1ccccc1 10475298 BUMVSMDZYFQUMG-JTQLQIEISA-N 175.275 2.542 0 40 AFAB C[C@@H]1O[C@H](c2ccccc2)C[C@@H](C)O1 12437043 UHICLWNLEIHLGS-SCVCMEIPSA-N 192.258 2.899 0 40 AFAB Cc1nc(C(C)C)cs1 13437566 SRTOJEUVLKLAGK-UHFFFAOYSA-N 141.239 2.575 0 40 AFAB endogenous,in-man CCNc1cc(Cl)ccc1OC 19914224 WRCVBLZXCRSVEG-UHFFFAOYSA-N 185.654 2.780 0 40 AFAB C[C@@H]1C[C@@H]1c1ccc(CNC2CC2)o1 22216442 HNYUESMNEYITJE-KCJUWKMLSA-N 191.274 2.655 0 40 AFAB in-vitro CCN[C@@H]1CCCOc2ccccc21 35652702 MJVUTQATBUWPDF-LLVKDONJSA-N 191.274 2.510 0 40 AFAB Cc1ccc(Cl)c(O)c1C 39125546 XBBCPPPRFJXONF-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB Cc1cc(C)c2oc(C=O)cc2c1 39147854 HVGQWIGNDNADOZ-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB O=Cc1ccc(Cl)c2[nH]ccc12 44184834 IREPJTYUCHCYLI-UHFFFAOYSA-N 179.606 2.634 0 40 AFAB in-vitro C[C@H](N)C1(c2ccccc2)CCCC1 62782748 ABRFXTMQISKRJO-NSHDSACASA-N 189.302 2.846 0 40 AFAB in-vitro CC(C)(CC(=O)O)c1cccc(F)c1 71507291 WOMHQGGWKCCGGK-UHFFFAOYSA-N 196.221 2.578 0 40 AFAB CC(C)(N)c1cc(Cl)ccc1F 82530066 LESCLDPHNXCFBG-UHFFFAOYSA-N 187.645 2.673 0 40 AFAB C=C/C=C\C(F)(F)Br 83309324 QZKMNPPXJMOFFH-ARJAWSKDSA-N 182.995 2.716 0 40 AFAB S=C(c1cccs1)N1CCCC1 34078 GRKPGDNGSVJNGU-UHFFFAOYSA-N 197.328 2.519 0 40 AFAB CC1(C)C(=S)Nc2ccccc21 86775 GXFQVSLTTOCGBF-UHFFFAOYSA-N 177.272 2.717 0 40 AFAB CCCCCc1ccc(C(N)=O)cc1 4747146 IQBKZMNCFRIQRR-UHFFFAOYSA-N 191.274 2.518 0 40 AFAB C[C@@H](c1ccccc1)[C@@H]1OC[C@@H](C)O1 4791946 KHLVXMUGPANNQD-JFGNBEQYSA-N 192.258 2.552 0 40 AFAB endogenous,in-man Cc1ccc(N)cc1OC1CCCC1 32008462 PAOJWYYJZXLMST-UHFFFAOYSA-N 191.274 2.899 0 40 AFAB in-vitro CSc1nc(C2CCCCC2)n[nH]1 59475022 HGINGPOEAFGBJR-UHFFFAOYSA-N 197.307 2.574 0 40 AFAB CCCCC[C@H](C)n1cc(N)cn1 67799155 FMWQZUYUGRZDKW-VIFPVBQESA-N 181.283 2.607 0 40 AFAB Cc1ccc(F)c(-c2cc[nH]n2)c1 84931491 FVJLDCYEXVBLSE-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB O=C(O[C@H]1C=CCCC1)c1ccco1 98178716 IFFZWSYQXRUMGW-VIFPVBQESA-N 192.214 2.545 0 40 AFAB CC12C[C@H]3C[C@H](C1)CC(CO)(C3)C2 100819586 JMYHSHBMMJZDNA-QYNFOATHSA-N 180.291 2.585 0 40 AFAB CCCCCC[C@@H](CCC)NN 104570053 MWNQUUNHAXFIDV-SNVBAGLBSA-N 172.316 2.589 0 40 AFAB Cc1ccnc(N[C@@H]2CCC[C@H]2F)c1 585298282 SKSKBUFWCFQTAB-NXEZZACHSA-N 194.253 2.693 0 40 AFAB Cc1c(C)c(C)c2c(c1C)C[C@@]2(C)O 3847716 CSJORFDDKMKUNO-CYBMUJFWSA-N 190.286 2.684 0 40 AFAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1C(=O)O 4723078 MNVSUVYRIVXDBK-OPRDCNLKSA-N 184.279 2.779 0 40 AFAB Clc1ccc2[nH]nc(Cl)c2c1 4878045 QQZISIWJMCCCNH-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB in-vitro CN(C)C(=S)Sc1ccccc1 16163092 VDTMZOGUQFEWED-UHFFFAOYSA-N 197.328 2.625 0 40 AFAB COC(=O)C[C@@H](C)CC(C)(C)C 39477959 DCPCIGBOUDWJEZ-MRVPVSSYSA-N 172.268 2.622 0 40 AFAB CC[C@](C)(O)c1cc(C)ccc1OC 55261501 YXXDAOGFMIZJSN-LBPRGKRZSA-N 194.274 2.621 0 40 AFAB C=Cc1cccc(C)c1F 64219821 YRMPBXODOVHPOZ-UHFFFAOYSA-N 136.169 2.777 0 40 AFAB CO[C@@H](C)c1ccc(C(C)=O)cc1 72219863 NPWBHZPWICFNAV-VIFPVBQESA-N 178.231 2.597 0 40 AFAB O=C(O)c1c(F)ccc2sccc12 213915949 BHGWMNVUNREANV-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB C[C@H]1CC[C@@H]1COc1ccccc1N 242718389 XMACAAXZENZPJG-VHSXEESVSA-N 191.274 2.694 0 40 AFAB C[C@@H](Oc1ccccc1)c1ccn[nH]1 3884442 NLJDPJOZCWCBSP-SECBINFHSA-N 188.230 2.550 0 40 AFAB in-vitro C[C@]12OCCC[C@H]1[C@H]1CCCC[C@H]12 5103411 YDTQJDFLIHSVFR-WHOHXGKFSA-N 180.291 2.992 0 40 AFAB CC(C)[C@H](c1ccccc1)N(C)C 5458027 CWZPRYKKVKAJIU-GFCCVEGCSA-N 177.291 2.945 0 40 AFAB CCCC(CCC)CCN 8728857 QFJGMHKALNYMPI-UHFFFAOYSA-N 143.274 2.552 0 40 AFAB C/C=C/C=C\COC(=O)C(C)(C)C 17022327 FFDIGVRJGHXYSE-MDAAKZFYSA-N 182.263 2.708 0 40 AFAB COC(=O)c1cccc2sccc12 39648540 LJEKEROHNAFUGD-UHFFFAOYSA-N 192.239 2.688 0 40 AFAB CC(C)Oc1cccc(F)c1F 44564113 UVGNQRLZNDRBHH-UHFFFAOYSA-N 172.174 2.752 0 40 AFAB in-vitro Cc1cccc(C(C)(C)O)c1C 53328336 LYAYPVCAAQCSGB-UHFFFAOYSA-N 164.248 2.531 0 40 AFAB in-vitro C=Cc1cnc(NCCC)c(C)c1 72222183 MKVRIGQPGSASNW-UHFFFAOYSA-N 176.263 2.855 0 40 AFAB CC(C)c1ccc(F)c(C(=O)O)c1 75838955 ZPIVLRAQCWNILA-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB N[C@H](c1cccc(F)c1)C1CCC1 83121384 WYAWCLOFRPRETF-NSHDSACASA-N 179.238 2.626 0 40 AFAB Cc1cc(C)c2ccc(F)cc2n1 86864069 CGAZFIDGJQHSBS-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB Clc1cnc2oc(Cl)nc2c1 213378176 UYBNDDVULGPYBV-UHFFFAOYSA-N 189.001 2.530 0 40 AFAB Cn1cc(SCC2CCCC2)cn1 256049889 BWVOQDDWKYNNQA-UHFFFAOYSA-N 196.319 2.702 0 40 AFAB CC(=O)Nc1c(C)cc(C)cc1Cl 2168797 RDPQJNWJMMXTKB-UHFFFAOYSA-N 197.665 2.915 0 40 AFAB C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1 4337037 HKNIUAPFBJQFIX-LDWIPMOCSA-N 197.665 2.578 0 40 AFAB CC(C)CN[C@@H]1CCc2ccccc21 19883088 WHDRDJFAIDMMND-CYBMUJFWSA-N 189.302 2.920 0 40 AFAB C[C@@H]1CSc2ccccc2C1=O 32174463 XCJJYQRFPYKZAU-SSDOTTSWSA-N 178.256 2.611 0 40 AFAB in-vitro CN[C@H]1CCCCCC[C@@H]1OC(C)C 62711992 FSUACZLXQIXPMZ-RYUDHWBXSA-N 199.338 2.722 0 40 AFAB Cc1cnc(Cl)nc1C(C)C 64038100 QHRFEWDDNILWRM-UHFFFAOYSA-N 170.643 2.562 0 40 AFAB NC[C@@H]1CC[C@H](c2ccccc2)C1 71496908 ARQITJXMBWHLFZ-PWSUYJOCSA-N 175.275 2.529 0 40 AFAB C/C=C\CC(C)(C)C 82224920 NWZJLSKAFZXSQH-WAYWQWQTSA-N 112.216 2.999 0 40 AFAB Cc1cc2cc[nH]c2nc1Cl 146736976 WYFGBNWVFFFIDP-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CCCn1c(C)nc2ccccc21 306031 OBOYYFMVZPXZNQ-UHFFFAOYSA-N 174.247 2.755 0 40 AFAB CC/C=C/CC[C@]1(C)CCC(=O)O1 5447649 NIKDJTTZUYNCMM-SGUJLRQBSA-N 182.263 2.829 0 40 AFAB endogenous,in-man COc1c(Cl)cccc1C(C)=O 12364759 LDFDTYKLLMFRDM-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB CC(=O)N(c1ccccc1)C(C)(C)C 32156595 UGBHGSVEQNCPOY-UHFFFAOYSA-N 191.274 2.838 0 40 AFAB CC1=CCCC[C@H]1C 60122047 AXKAIBQIFBAAMK-MRVPVSSYSA-N 110.200 2.753 0 40 AFAB C/C=C1/C[C@H]2C=C[C@H]1C2 100009881 OJOWICOBYCXEKR-CGXVZKHXSA-N 120.195 2.529 0 40 AFAB O=C1CCNc2ccc3ccccc3c21 196107048 GLOUCKSHJJAZJH-UHFFFAOYSA-N 197.237 2.838 0 40 AFAB CO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 2558004 ZRHVOKYSOWTPIG-YWVKMMECSA-N 168.280 2.848 0 40 AFAB CCOP(=O)(CC(C)C)OCC 2560648 KWVBQQBRIUYFSW-UHFFFAOYSA-N 194.211 2.909 0 40 AFAB C(=C/c1cccs1)\c1csnn1 5809308 WKOBHZGHNLHRSP-ONEGZZNKSA-N 194.284 2.770 0 40 AFAB CCCCCOCC[C@@H]1CCCCN1 37114361 LSSKDTYLYPTFAQ-LBPRGKRZSA-N 199.338 2.725 0 40 AFAB C[C@H](N)c1ccc(-c2ccncc2)cc1 40231738 KPBHYDOOJXDXBR-JTQLQIEISA-N 198.269 2.768 0 40 AFAB in-vitro Cc1ccc(CC[C@H](C)N)c(C)c1 70740762 PYYJTOJNWFMTBY-NSHDSACASA-N 177.291 2.583 0 40 AFAB C[C@@H]1Cc2cc3c(cc2C1=O)CCC3 71609910 HUGFGAJICGDGBY-MRVPVSSYSA-N 186.254 2.550 0 40 AFAB C[C@H]1C[C@H](Cc2ccccc2)CCN1 82882157 OFGKRESMPJWYJJ-WCQYABFASA-N 189.302 2.617 0 40 AFAB in-vitro Cc1ccc2c(O)c(F)cc(C)c2n1 85399673 GSRKAEUNDSCNNN-UHFFFAOYSA-N 191.205 2.696 0 40 AFAB Cc1cccc(C2([C@H](C)O)CC2)c1C 95739197 CODRNEXZCYCRNX-NSHDSACASA-N 190.286 2.716 0 40 AFAB CCC(=O)[C@H]1C[C@H](C(C)C)CCC1=O 107639876 YSUPRZYAQCHTJE-NXEZZACHSA-N 196.290 2.607 0 40 AFAB C1=C[C@H]2C=NN(c3ccccc3)[C@H]2CC1 242548670 LSSSRILPLSCPDU-AAEUAGOBSA-N 198.269 2.827 0 40 AFAB Fc1cccnc1N1CCCCCC1 307646686 CKBSJKTYYIAIFJ-UHFFFAOYSA-N 194.253 2.601 0 40 AFAB c1cnc2cc(C3CC3)ccc2n1 1250032215 FEJLJBWUDIDNJW-UHFFFAOYSA-N 170.215 2.507 0 40 AFAB CCC(C)(C)[C@@H]1CCCC[C@H]1O 1577473 JKHLDPLGPPLIPU-NXEZZACHSA-N 170.296 2.974 0 40 AFAB CCCCCCN[C@H]1C=CCC1 1683349 KENAKKBMCYRVEM-NSHDSACASA-N 167.296 2.875 0 40 AFAB Cc1nc(-c2cccc(N)c2)oc1C 4245410 SEKVLTAKYGGEJM-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro CC1=Nc2ccccc2C(C)(C)N1 6667012 SSWNFGQAAJBXCD-UHFFFAOYSA-N 174.247 2.575 0 40 AFAB CC(=O)C(C)(C)c1ccc(F)cc1 11885481 PJEFKCZOMFPUIE-UHFFFAOYSA-N 180.222 2.692 0 40 AFAB in-vitro Cc1ccc(CCCCO)cc1C 19728707 SFPUQJPEAZISOG-UHFFFAOYSA-N 178.275 2.618 0 40 AFAB in-vitro CC(C)N[C@@H]1CCC[C@H](C)[C@@H]1C 19963287 DEHOCXVAHNPINL-GARJFASQSA-N 169.312 2.809 0 40 AFAB CC[C@@H](C)Oc1ccc(N)c(C)c1 20217261 WREXANZNNRZNGO-SECBINFHSA-N 179.263 2.755 0 40 AFAB Cc1cccc2cccc(C=O)c12 34588241 RHOGHORSTBGFPJ-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CCO[C@H](CC)c1cccc(N)c1 72210079 XXJWAQITMXMRNM-LLVKDONJSA-N 179.263 2.756 0 40 AFAB CC(C)[C@@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2 101617099 SCQPNHBDFCWGNA-NOOOWODRSA-N 181.323 2.809 0 40 AFAB O=C(O)C12CCCCC1CCCC2 1628684 VAMBVWHKUJPMEB-UHFFFAOYSA-N 182.263 2.822 0 40 AFAB C[C@@H]1C=C[C@H]2[C@H](C1)C2(C)C 2561343 LGNSZMLHOYDATP-VGMNWLOBSA-N 136.238 2.855 0 40 AFAB in-man CC(C)(CO)C1CCCCC1 2600043 HLVYTWAZPRTCMW-UHFFFAOYSA-N 156.269 2.585 0 40 AFAB CCC1(CC)CCC(N)CC1 34727288 NAYGFGSBOKLOAY-UHFFFAOYSA-N 155.285 2.694 0 40 AFAB in-vitro c1csc(CNCc2ccoc2)c1 37900794 IIPSYYNVNLTZEV-UHFFFAOYSA-N 193.271 2.631 0 40 AFAB CCCCn1ccc([C@H](C)NC)c1 78405848 NFSFGHFISVKADN-JTQLQIEISA-N 180.295 2.569 0 40 AFAB Fc1ccc(F)c(OC(F)(F)F)c1 95215611 PYTQMRBXUGQONC-UHFFFAOYSA-N 198.090 2.863 0 40 AFAB FC(F)c1cnc(Cl)nc1Cl 95934291 MHWMASHRIADZLN-UHFFFAOYSA-N 198.987 2.721 0 40 AFAB CN(C)c1cccc(C(F)(F)F)c1 2382833 UYKRFRIIVXQIHO-UHFFFAOYSA-N 189.180 2.771 0 40 AFAB CC(C)C(O)([C@@H]1C[C@@H]1C)[C@@H]1C[C@H]1C 4974546 QJJCNMXECPVSEI-JWISSMICSA-N 182.307 2.686 0 40 AFAB CC(C)(C)[C@H]1CCC[C@H](N)C1 34113847 NRYTZIDIUVATMI-IUCAKERBSA-N 155.285 2.550 0 40 AFAB Cc1cc(C)cc(SCCCN)c1 36720662 HMPWNVXUBWNYLZ-UHFFFAOYSA-N 195.331 2.744 0 40 AFAB Cc1cccc(NCc2ccco2)n1 37670478 MMEBYOGTCUOLDO-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB CNCC[C@@H](C)c1ccccc1C 41200144 SBRVBSRYGSZLGN-LLVKDONJSA-N 177.291 2.708 0 40 AFAB C(CNC1CCCC1)CC1CC1 78684197 BOLCBXXVOCTMQK-UHFFFAOYSA-N 167.296 2.709 0 40 AFAB N[C@@H](CC1CCC1)c1ccccc1 83841017 NONUKKBEZAIXNH-LBPRGKRZSA-N 175.275 2.877 0 40 AFAB in-vitro CSc1ccc(OC(C)C)c(N)c1 85395245 HBVMFAQXDHNHKF-UHFFFAOYSA-N 197.303 2.778 0 40 AFAB O=Cc1cncc(Oc2ccccc2)c1 113992837 DPYMIBYCPATSTC-UHFFFAOYSA-N 199.209 2.686 0 40 AFAB C[C@@H]1CC[C@@H]1CNc1ccccn1 256052906 PDBZFXVVPQGUEY-NXEZZACHSA-N 176.263 2.540 0 40 AFAB CC(C)CNc1ccnn1C(C)C 256054905 YGZQRQNQTWQCDC-UHFFFAOYSA-N 181.283 2.532 0 40 AFAB CCCn1ccc(CO[C@@H](C)CC)n1 408715458 QAEQJKLZKIZLCG-JTQLQIEISA-N 196.294 2.608 0 40 AFAB OCc1ccccc1Cc1ccccc1 1598694 GTKWHQWJTVWORA-UHFFFAOYSA-N 198.265 2.770 0 40 AFAB in-vitro CCCCOCc1ccco1 2002271 YPDABMXTZAZGFC-UHFFFAOYSA-N 154.209 2.596 0 40 AFAB in-vitro Cc1ccc(-c2[nH]nc3c2CCC3)cc1 15986869 CSWMBSMCEJRGTC-UHFFFAOYSA-N 198.269 2.874 0 40 AFAB CC(C)Nc1ccccc1F 19772279 WLWGNHRGJQRJIF-UHFFFAOYSA-N 153.200 2.646 0 40 AFAB CC[C@@H](C)NCc1ccc(F)c(F)c1 19881877 ROHFXYWHSAYEPJ-MRVPVSSYSA-N 199.244 2.853 0 40 AFAB C[C@@H](C(=O)O)c1ccc(Cl)s1 36156643 ICJNKWMKSITEES-SCSAIBSYSA-N 190.651 2.590 0 40 AFAB in-vitro CC1(C)C(=O)C[C@H]1c1ccccc1 38892348 RQFJJICAYZMXDO-JTQLQIEISA-N 174.243 2.769 0 40 AFAB in-vitro Clc1ccc2nc(Cl)ncc2c1 39223745 XRATUNPMHQSOFL-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB CO[C@@H](C)c1ccc(OCCF)cc1 72226519 ZWCJTYWGZPTKSH-VIFPVBQESA-N 198.237 2.742 0 40 AFAB Cc1ccc(Cl)cc1[C@@H](C)N 75416872 RCJWKWDOIJCEIL-SSDOTTSWSA-N 169.655 2.668 0 40 AFAB F[C@@H]1C2C[C@H]3C[C@H](C2)CC1(F)C3 100814081 ZFOWGCVSVBFAMK-MFQWECFXSA-N 172.218 2.873 0 40 AFAB CC(C)C[C@@H](C)NC(=O)C1CCCC1 364080 MWMZBKMYTCEZHM-SNVBAGLBSA-N 197.322 2.727 0 40 AFAB Fc1ccc2[nH]c3cnccc3c2c1 13535815 AHWZJZOSPUCFPC-UHFFFAOYSA-N 186.189 2.855 0 40 AFAB CCC[C@@H](CN)c1ccccc1 34273326 SQMNYSQPHYHTSO-NSHDSACASA-N 163.264 2.529 0 40 AFAB CCC(=O)c1cc(C)c(O)cc1C 88120880 VRPXTUUKTDSUDI-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB CCC[C@@H](O)c1ccc(F)cc1OC 95729224 OVUCOPGSSHKWTC-SNVBAGLBSA-N 198.237 2.668 0 40 AFAB CCCC[Si](C)C 195816735 HHSARRMUXPDGJD-UHFFFAOYSA-N 115.272 2.541 0 40 AFAB CCCCO[C@H]1CN[C@@H](CCCC)C1 217853939 QSJQWJAOPJHBAZ-NWDGAFQWSA-N 199.338 2.724 0 40 AFAB CCc1c(C)[nH]c2ccc(N)cc12 1685315 PONABSJHNUEDMZ-UHFFFAOYSA-N 174.247 2.621 0 40 AFAB CC(C)C(=O)c1ccnc(Cl)c1 32179507 WGVKTECOAYHELX-UHFFFAOYSA-N 183.638 2.574 0 40 AFAB CCCNC(=O)c1cc(C)sc1C 32747796 ZMXZMASPUCEPPW-UHFFFAOYSA-N 197.303 2.505 0 40 AFAB CC(C)Nc1c(F)cccc1F 34937877 FQVANLBLXWHZJB-UHFFFAOYSA-N 171.190 2.785 0 40 AFAB CSCCC(=O)c1ccc(F)cc1 38063987 FJKADTZJUFQFGH-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB CCCOc1cc(F)ccc1C(C)=O 62748143 WWTJEBLMLYMRQB-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB C[C@@H](c1ccccc1)C1CCNCC1 62951107 PRBPNRNFONDOOD-NSHDSACASA-N 189.302 2.790 0 40 AFAB CCOCCCCCCCCCO 95080428 DLRBFMWQJUZVBA-UHFFFAOYSA-N 188.311 2.746 0 40 AFAB in-vitro CC(C)OCc1ccc(S)cc1 95738960 SHLPQGQTEMOJCZ-UHFFFAOYSA-N 182.288 2.900 0 40 AFAB CCCCN(C(C)=O)c1cccs1 96102440 XSBAHUQSIRIWGS-UHFFFAOYSA-N 197.303 2.901 0 40 AFAB Clc1c[nH]c2c1CCCC2 223717303 MIKRFQWHORXYKS-UHFFFAOYSA-N 155.628 2.547 0 40 AFAB CC(=O)c1cc(OC(C)C)ccc1F 238154274 OOIAYYWMDJNIHH-UHFFFAOYSA-N 196.221 2.816 0 40 AFAB CCCC(=O)O[C@H](C)CC(C)C 1555622 YKIZNXWSYATKON-SECBINFHSA-N 172.268 2.764 0 40 AFAB in-vitro Cc1cccc(C(=O)OC(C)C)c1 1768453 QSWDKFNZXXSIPQ-UHFFFAOYSA-N 178.231 2.560 0 40 AFAB CC(C)(C)C(C(=O)O)C(C)(C)C 2535700 CSUSKPNFQZZRGX-UHFFFAOYSA-N 172.268 2.779 0 40 AFAB CC(C)=CCC/C(C)=C\C(=O)O 5339839 ZHYZQXUYZJNEHD-CLFYSBASSA-N 168.236 2.764 0 40 AFAB endogenous,in-man Cc1cccc(NC(=O)[C@@H]2C[C@@H]2C)c1 12975040 WLECWMQAPUXNHU-GXSJLCMTSA-N 189.258 2.590 0 40 AFAB COc1cccc2c1CCC=C2 16083252 WEYWMYUBBQDNDR-UHFFFAOYSA-N 160.216 2.655 0 40 AFAB OCc1cc2cccc(F)c2s1 29753841 AAIDUFYGWMUPHQ-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB CC(C)(O)C(C)(C)c1ccccc1 39234196 UJJMXXBYYNZGLE-UHFFFAOYSA-N 178.275 2.735 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O)C2 39261982 ZURRKVIQUKNLHF-DKCNOQQISA-N 182.263 2.533 0 40 AFAB C[C@H](CCO)c1ccc(Cl)cc1 41202905 YXTOLGUKKDBHBM-MRVPVSSYSA-N 184.666 2.826 0 40 AFAB CC(C)(C)C(=O)[C@@H]1CCCCCC1=O 43651197 LRMZIYCTHBMFID-SECBINFHSA-N 196.290 2.751 0 40 AFAB Cc1ccc(-c2ccc(C)nc2)nc1 45028446 AMXCOIJCCGOHKM-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB CCCc1ccc(C[C@H](C)O)cc1 96543457 CNJZIFRAJFAKQB-JTQLQIEISA-N 178.275 2.562 0 40 AFAB COc1cc(F)c(SC)c(F)c1 575694979 KQKZXMBTXCUCOF-UHFFFAOYSA-N 190.214 2.695 0 40 AFAB C[C@H](NO)c1cccc2ccccc12 6744127 XNZCDKSYYYRIOF-VIFPVBQESA-N 187.242 2.880 0 40 AFAB Cc1ccc2nc3c(cc2c1)CCN3 11847794 AKLLTTRPEYPRRL-UHFFFAOYSA-N 184.242 2.511 0 40 AFAB CC(C)[C@H](Cc1ccccc1)C(=O)O 40377882 VPRLUXYRQIHROC-NSHDSACASA-N 192.258 2.586 0 40 AFAB in-vitro CC(C)CC(=O)c1cc(F)ccc1O 41207253 SZGOAQSDACCBIH-UHFFFAOYSA-N 196.221 2.760 0 40 AFAB CC(C)c1cccc(C[C@@H](C)O)c1 84285850 PTCONCVHDYBONT-SNVBAGLBSA-N 178.275 2.733 0 40 AFAB Cc1ccc2ccnc(Cl)c2n1 91691466 ROUITPDSJSVOJA-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB F[C@H]1C(F)(F)C(F)(F)[C@@]1(F)Cl 95917616 RVMDJWVSVWURGV-JCYAYHJZSA-N 198.493 2.513 0 40 AFAB CCOC(C(F)(F)F)C(F)(F)F 140744209 JYFWUMLHFWQKFF-UHFFFAOYSA-N 196.090 2.516 0 40 AFAB CN1CCC(Cc2ccccc2)CC1 1679511 QLAQDAALXYBLIF-UHFFFAOYSA-N 189.302 2.571 0 40 AFAB in-vivo C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)O)o1 4219156 AWPMLPOPHQPMJY-GHVFMDICSA-N 192.214 2.501 0 40 AFAB in-vitro Oc1ccc2ccsc2c1 5785358 DQUZFPKUMCZPQD-UHFFFAOYSA-N 150.202 2.607 0 40 AFAB in-vitro C[C@]1(O)C[C@H]2CC[C@@H]1c1ccccc12 45027976 KMLSZFNJMNQIJO-WQAKAFBOSA-N 188.270 2.802 0 40 AFAB COc1ccc(C(F)F)c(F)c1 47203496 HZMKARGQMGATTK-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB CC[C@H](C)n1cc(Cl)cn1 47474211 YRQSBDOWXVRSIK-LURJTMIESA-N 158.632 2.508 0 40 AFAB c1ccc(NC[C@@H]2CCCOC2)cc1 54768782 YXKIYOGJAHBDLK-NSHDSACASA-N 191.274 2.525 0 40 AFAB C[C@H]1CC[C@@]2(C)C=C[C@H]12 71785515 UBSPRHXDBYWHEW-YIZRAAEISA-N 122.211 2.609 0 40 AFAB Cc1c(Cl)cccc1[C@@H](C)N 82529191 HORZVKDMPQFKRP-SSDOTTSWSA-N 169.655 2.668 0 40 AFAB CC(C)C[C@H](CC(F)(F)F)C(=O)O 86338584 UHVKVVCRCCSRIB-ZCFIWIBFSA-N 198.184 2.686 0 40 AFAB c1sc(C2CC2)nc1C1CC1 95093900 ZUWCLJIKKPFCFB-UHFFFAOYSA-N 165.261 2.898 0 40 AFAB Oc1cccc2c1O[C@H]1CCCC[C@H]21 1857793929 XOWRAZMTMKWPJG-KCJUWKMLSA-N 190.242 2.811 0 40 AFAB Cc1ccc(-n2cccc2)cc1F 1519680 LVLAREZOYMESCN-UHFFFAOYSA-N 175.206 2.925 0 40 AFAB CCCC(=O)CC(C)(C)C 1587700 JUQWYDYXUFYJNR-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB CC1=CC(C)C=C(C)C1 2541490 FWNSPYIKHBSEAH-UHFFFAOYSA-N 122.211 2.919 0 40 AFAB C[C@H]1C2=C(CCCC2)[C@@H](C)[C@@H]1O 247928577 BSCSIGRAVOTBQV-VROVMSAKSA-N 166.264 2.504 0 40 AFAB COc1ccc(C)cc1C(=O)C1CC1 11628496 HBRJGWNTSONTMO-UHFFFAOYSA-N 190.242 2.596 0 40 AFAB CCC[C@H](C)NCc1cccc(O)c1 19903060 JYYBKJPOYYVOKY-JTQLQIEISA-N 193.290 2.670 0 40 AFAB CCCCCC[C@@H](C)CCO 34447958 BXQPYGLPOMTAPU-SNVBAGLBSA-N 158.285 2.975 0 40 AFAB CC[C@](C)(O)c1cccc(C)c1 37415631 WDHKDZGFMBRPIG-NSHDSACASA-N 164.248 2.613 0 40 AFAB Cc1ccc([C@H](O)c2ccco2)s1 40242352 ANASUQKVKGFXJB-SNVBAGLBSA-N 194.255 2.731 0 40 AFAB CC[C@H](C(=O)O)c1cccc(Cl)c1 41209571 MLUSBOPUEWAMEK-VIFPVBQESA-N 198.649 2.918 0 40 AFAB NC[C@@H]1C[C@H]1c1c(F)cccc1Cl 41210073 AOPLKYAXMZWIOE-NKWVEPMBSA-N 199.656 2.541 0 40 AFAB CCc1c(Cl)nc(C)nc1Cl 71373476 HFLNGAJWQZIWRJ-UHFFFAOYSA-N 191.061 2.654 0 40 AFAB in-vitro CCN1CCC[C@@H]1c1ncccc1C 72211123 QSYLOIFKXQIZDU-LLVKDONJSA-N 190.290 2.547 0 40 AFAB C[C@@]1(Cc2ccc(F)cc2)CCCN1 85698331 RGMHMTZMDCMTJL-LBPRGKRZSA-N 193.265 2.510 0 40 AFAB Nc1c(F)ccc(C(F)(F)F)c1F 167849969 UNSGIEMHJDQDKD-UHFFFAOYSA-N 197.106 2.566 0 40 AFAB Nc1ccc(SC23CC(C2)C3)cc1 258830832 ICIGQHUKCIWIHC-UHFFFAOYSA-N 191.299 2.913 0 40 AFAB CCCC(=O)c1ccccc1N(C)C 379586159 QOBIYDLQNKRGTD-UHFFFAOYSA-N 191.274 2.735 0 40 AFAB Fc1ccc(-c2ccc[nH]2)cc1F 725712206 DUJRFPBQBYHKRI-UHFFFAOYSA-N 179.169 2.960 0 40 AFAB CCCC[N+]1=C[C@H]2CCC[C@H](C2)C1 1615103 YQCNOXOIOCSOLL-NWDGAFQWSA-N 180.315 2.690 0 40 AFAB CCCC[C@H](C)NC(=O)SC 5421075 KZUYKORDEJDMPK-ZETCQYMHSA-N 175.297 2.638 0 40 AFAB CC[C@H](OC(C)=O)c1ccccc1 5923257 KPUCACGWLYWKKD-NSHDSACASA-N 178.231 2.701 0 40 AFAB in-vitro CC(C)[C@H](C)NCc1cccs1 20139139 NNHMPMYRRSYAJM-VIFPVBQESA-N 183.320 2.882 0 40 AFAB C[C@@H]1C[C@H]1c1ccc(CNC2CC2)o1 22216448 HNYUESMNEYITJE-LDYMZIIASA-N 191.274 2.655 0 40 AFAB in-vitro Clc1ccc(NC2=NCCC2)cc1 26441472 ZTTQVCSLHNCYTH-UHFFFAOYSA-N 194.665 2.944 0 40 AFAB CCOc1nsc2ccccc12 32191207 WELJACUPHOSDSL-UHFFFAOYSA-N 179.244 2.695 0 40 AFAB CCOc1ccc([C@H](N)CC)cc1C 36720555 KTAXYKMZLBEAJD-LLVKDONJSA-N 193.290 2.804 0 40 AFAB CC(C)C1CCC(NC2CC2)CC1 54554350 NBZIQVHVDKVPOQ-UHFFFAOYSA-N 181.323 2.953 0 40 AFAB C1=C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 71786940 HANKSFAYJLDDKP-UTINFBMNSA-N 134.222 2.609 0 40 AFAB CCN1CCC[C@H]1c1ccsc1 72221678 OVALORDPRQKRAU-JTQLQIEISA-N 181.304 2.905 0 40 AFAB Cc1nc2c(F)cccc2s1 104461621 WZBYTBBEILWUMI-UHFFFAOYSA-N 167.208 2.744 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](CC(=O)O)C2 114661023 CRCRWSPYNRCZFN-YGOYTEALSA-N 196.290 2.924 0 40 AFAB O=C(O)[C@H]1CCC[C@@H]1c1ccccc1 1594454 CINPEFPDYGSEDP-MNOVXSKESA-N 190.242 2.655 0 40 AFAB C[C@@H]1CCO[C@@H](c2ccccc2)O1 1693654 NJDSRMVYAFOBIZ-MWLCHTKSSA-N 178.231 2.511 0 40 AFAB CC(=O)CCSCc1ccccc1 1711042 LWYISWGCSYCLRI-UHFFFAOYSA-N 194.299 2.899 0 40 AFAB CS[C@H](C(C)=O)c1ccccc1 2041556 KUMOLBPEBPTWQC-SNVBAGLBSA-N 180.272 2.680 0 40 AFAB CC(C)N[C@@H](C)c1cccc(F)c1 19880960 GJJGQEUDMNPRNY-VIFPVBQESA-N 181.254 2.885 0 40 AFAB COc1ccc(N[C@H](C)C2CC2)cc1 19964774 RUKUPEYUUFJAQX-SECBINFHSA-N 191.274 2.906 0 40 AFAB in-vitro CC(=O)c1cc2ccc(C)cc2o1 20389923 ZPLPPHUAGUDZJM-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB in-vitro Cc1ccc(C)n1Nc1ccccc1 37624136 SCKJELMIZWKQTP-UHFFFAOYSA-N 186.258 2.980 0 40 AFAB CCCCC[C@@H](N)c1ccccn1 53816979 DACFVNSCAUUVSC-SNVBAGLBSA-N 178.279 2.662 0 40 AFAB Cc1cc(C)c(C)c(N(C)C)c1C 71404341 YPMRGWKUFABPDN-UHFFFAOYSA-N 177.291 2.986 0 40 AFAB CCCC(=O)c1ccc(Cl)cn1 87285719 CCLBPFDHVNVILW-UHFFFAOYSA-N 183.638 2.718 0 40 AFAB CCN1C(=O)c2cccc3cccc1c23 179454 BYZKRKXJSNSHEE-UHFFFAOYSA-N 197.237 2.820 0 40 AFAB in-vitro Cc1ccc(/C=C/C(=O)O)cc1Cl 3426891 VTCSIQPEKZWNPN-SNAWJCMRSA-N 196.633 2.746 0 40 AFAB Cc1ccc2c(c1)OC(C)(C)C2 4280803 FIOKUGYMOSTLAE-UHFFFAOYSA-N 162.232 2.709 0 40 AFAB CC(C)(C)SC[C@@H]1CCCCN1 43495287 RLBHSOSGEWQLQG-VIFPVBQESA-N 187.352 2.660 0 40 AFAB CN[C@@H](C)CCc1ccc(F)cc1F 50885201 OALYNMIXIIAFHT-QMMMGPOBSA-N 199.244 2.505 0 40 AFAB CC[C@@H](O)Cc1ccc(Cl)s1 53784337 CAZFNCDMGNLVNO-ZCFIWIBFSA-N 190.695 2.715 0 40 AFAB CNc1cc(C(F)(F)F)ccc1F 62656937 URXVHJWPPFEEIF-UHFFFAOYSA-N 193.143 2.886 0 40 AFAB CCSCc1cccc(OC)c1 82030264 STVMCBHRQKYARJ-UHFFFAOYSA-N 182.288 2.948 0 40 AFAB CC(=O)c1sccc1OC(C)C 256050005 CGGAHPXZGUAQPY-UHFFFAOYSA-N 184.260 2.738 0 40 AFAB C[C@H]1CC[C@@H](C(C)(C)C)[C@H](O)C1 4578234 OLSGPMSPGKZAEI-IVZWLZJFSA-N 170.296 2.830 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]ncc12 5544675 IQTIQGVRWRCLOK-KCJUWKMLSA-N 176.263 2.585 0 40 AFAB CCC[C@@H](O)c1cccc(OCC)c1 37464400 GAIHIUGWECQKRW-GFCCVEGCSA-N 194.274 2.919 0 40 AFAB Cc1ccc2nc(Cl)ccc2n1 38301691 DWSSCIABGWUPBY-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CC(=O)c1ccc2ccoc2c1 39136466 OZSFNSCLJFRYPC-UHFFFAOYSA-N 160.172 2.635 0 40 AFAB CCCOc1ccc([C@H](C)O)c(C)c1 39321429 ISUHJWVOCBCGLV-JTQLQIEISA-N 194.274 2.837 0 40 AFAB Fc1ccc(OC(F)F)cc1F 41201139 NRMMHLSNTMLHEJ-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB CCO[C@@H](C)c1ccc(C(C)=O)cc1 72219865 PICLFGWBTWDYON-JTQLQIEISA-N 192.258 2.987 0 40 AFAB CCN[C@H](C)c1ccn(C(C)C)c1 78405892 YNIPQLTWXDMLTF-SNVBAGLBSA-N 180.295 2.740 0 40 AFAB CC(=O)c1ccc2ccc(C)cc2n1 83276317 RUUHTXUJVRYGFV-UHFFFAOYSA-N 185.226 2.746 0 40 AFAB C[C@]1(CCc2ccccc2)CCCN1 85698108 HFMITVUQVZXAIX-CYBMUJFWSA-N 189.302 2.761 0 40 AFAB in-vitro CN(C)C12CC3CC(CC(C3)C1)C2 3882226 NFBYCNFAXLUGBT-UHFFFAOYSA-N 179.307 2.517 0 40 AFAB C[C@@H]1C(=O)CC[C@H]2CCCC[C@@H]12 4916453 OATKSURGQMWHRL-AEJSXWLSSA-N 166.264 2.792 0 40 AFAB Cc1cc(CO)cc(C)c1OC(C)C 20425000 ARRWSFFKBPXPGY-UHFFFAOYSA-N 194.274 2.583 0 40 AFAB in-vitro CC[C@@H](C)C(=O)N1CCCCCCC1 32895661 JDHAPBPVBWMVPE-LLVKDONJSA-N 197.322 2.825 0 40 AFAB CNc1ccc(-c2ccccc2)cn1 34128353 UJEVQEHGLVOPMN-UHFFFAOYSA-N 184.242 2.790 0 40 AFAB CCC(=O)c1cccc2ncccc12 35269657 ZJYNIPGVGZFHGY-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB Cc1nn(CC(C)C)cc1Cl 47474201 TVXDHZRDHFUXNI-UHFFFAOYSA-N 172.659 2.501 0 40 AFAB Cc1ccc(Cl)cc1C[C@@H](C)O 96543468 UHENTRIIZXMDCC-MRVPVSSYSA-N 184.666 2.572 0 40 AFAB C[C@H]1C(=S)Nc2ccccc21 110768738 YRWULEXTRKBHCH-ZCFIWIBFSA-N 163.245 2.543 0 40 AFAB Cc1ccc2c(c1)CSCCO2 1724583 OOFALYNXLLKGDF-UHFFFAOYSA-N 180.272 2.621 0 40 AFAB CSc1ccc2nc(N)sc2c1 5141455 GOZAEIXYKHDTMD-UHFFFAOYSA-N 196.300 2.600 0 40 AFAB CCCCC[C@](C)(O)C(C)C 5820940 AWHYRPPRRQITHX-JTQLQIEISA-N 158.285 2.974 0 40 AFAB Cc1csc(-c2ccc(N)cc2)n1 5931499 QODUPMKRVYQIRP-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro CCOc1ccc(C)cc1C(=O)CC 20156199 WUOZZOIWKFFEEO-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB CC(C)Nc1c(N)cccc1Cl 20381494 YIILUJIILCYFNQ-UHFFFAOYSA-N 184.670 2.743 0 40 AFAB in-vitro C[C@@H]1OCN=C(c2ccccc2)S1 33824222 MXBIMNXDAMOVRF-MRVPVSSYSA-N 193.271 2.500 0 40 AFAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CN 37245853 BMNCNNYYLCTHDB-VWYCJHECSA-N 169.312 2.654 0 40 AFAB in-vitro O=C1CCCCCCCCCCN1 39242264 QFNNDGVVMCZKEY-UHFFFAOYSA-N 183.295 2.627 0 40 AFAB CC(=O)c1cc(F)c(Cl)c(F)c1 43502035 RKJDTCARHAMWIW-UHFFFAOYSA-N 190.576 2.821 0 40 AFAB Oc1cccc(Nc2cccnc2)c1 82714713 LOIMALIYOSUZDI-UHFFFAOYSA-N 186.214 2.531 0 40 AFAB Cc1nc2ccccc2n1C(F)F 125651 AJRUWLNEYCWDTC-UHFFFAOYSA-N 182.173 2.740 0 40 AFAB Cc1cccc2ccoc12 2013346 PHQXPPBIJBCIMI-UHFFFAOYSA-N 132.162 2.741 0 40 AFAB CN[C@H](C)c1nc(C(C)(C)C)cs1 3709627 PIAFADYVAOZLHS-SSDOTTSWSA-N 198.335 2.721 0 40 AFAB CCOc1cccc(CNC(C)C)c1 10436079 ZHJPONNYEKIUMO-UHFFFAOYSA-N 193.290 2.583 0 40 AFAB Fc1ccc(Cl)cc1[C@@H]1CCCN1 19271873 QGMCXNROUZRMGQ-JTQLQIEISA-N 199.656 2.904 0 40 AFAB CC[C@](C)(O)c1cc(C)cc(C)c1 37745895 NCOBSXOYEOCRJL-LBPRGKRZSA-N 178.275 2.921 0 40 AFAB CN(C)[C@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 100371456 QEYHZXNEIGHKAV-JBLDHEPKSA-N 181.323 2.763 0 40 AFAB in-man C=CNc1ccccc1C 104389401 XXIUBTYOHPJMCL-UHFFFAOYSA-N 133.194 2.550 0 40 AFAB CCC[C@]1(C)OCC(C)(C)[C@@H](C)O1 1672114 JZJJAIRWNRXTKR-MWLCHTKSSA-N 186.295 2.964 0 40 AFAB C[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 3845479 IJUHVSZPOHPVLE-RNSXUZJQSA-N 166.264 2.648 0 40 AFAB CC[C@@H](O)c1cccc(Cl)c1 20030836 APYGJPRINQKIQF-SECBINFHSA-N 170.639 2.783 0 40 AFAB in-vitro CCCNc1cccc(Cl)n1 42783843 LOALOOLKVYZUSZ-UHFFFAOYSA-N 170.643 2.557 0 40 AFAB CC[C@@H](N)CSc1ccccc1 58035696 YEELLYVNKHEHJV-SECBINFHSA-N 181.304 2.516 0 40 AFAB in-vitro Cc1cc(C)c2oc(CO)cc2c1 83819626 QZAYQUPUENSWKB-UHFFFAOYSA-N 176.215 2.542 0 40 AFAB CCOc1c(F)cc(F)cc1S 95731922 GREFOVVJSWQFNB-UHFFFAOYSA-N 190.214 2.652 0 40 AFAB Cc1cccc2c(C(=O)O)csc12 107135700 AMQYCTXRQHFOHJ-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB CCCn1ccc(NCCC(C)C)n1 256051917 LBIAYYWIWXWYKD-UHFFFAOYSA-N 195.310 2.751 0 40 AFAB CCCC[C@@H](CC)[C@H]1OC[C@H](C)O1 4124561 LCLAMHROTUWUDE-AXFHLTTASA-N 186.295 2.964 0 40 AFAB CC(C)[C@H](N)c1ccc(Cl)cc1 9245965 KAIHEXRERGCTPN-JTQLQIEISA-N 183.682 2.996 0 40 AFAB in-vitro COC(OC)c1ccccc1Cl 32192466 XGFXHHSZXKOTMB-UHFFFAOYSA-N 186.638 2.631 0 40 AFAB in-vitro O=C1CCc2cc3ccccc3cc21 34599434 LWQSMXIFHVPMDA-UHFFFAOYSA-N 182.222 2.969 0 40 AFAB CC(=O)[C@@H](C)SCc1ccccc1 34980588 NCTDKJLBYUDNQZ-SNVBAGLBSA-N 194.299 2.897 0 40 AFAB CC1(C)[C@H](C(=O)O)[C@H]1c1ccccc1 39237297 BPPWVIXNARUAKK-ZJUUUORDSA-N 190.242 2.511 0 40 AFAB in-vitro FCCOc1ccc2[nH]ccc2c1 75772208 VRTAUTLAOMSHHQ-UHFFFAOYSA-N 179.194 2.516 0 40 AFAB in-vitro Cc1oc2ccc(CCN)cc2c1C 82390863 KKYBDAYJFFYUQN-UHFFFAOYSA-N 189.258 2.551 0 40 AFAB FC[C@H](F)Cc1ccccc1 98174950 HOZJTSDHPYVEPY-SECBINFHSA-N 156.175 2.537 0 40 AFAB Cc1ccc(Oc2cccnc2)nc1 138683337 UIYRWOUDHLUDOW-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB C[C@@H]1CCC[C@H](C(=O)O)C1(C)C 200346110 GYRWYFATYQRIOB-HTQZYQBOSA-N 170.252 2.533 0 40 AFAB CCC(=O)c1ccc2c(n1)CCCC2 252479948 BQNFXKVCGXAADI-UHFFFAOYSA-N 189.258 2.553 0 40 AFAB C[C@]12C=CCC[C@H]1CC(=O)CC2 1657052 AZIVURUBLCCCKL-GXSJLCMTSA-N 164.248 2.712 0 40 AFAB CCCC[C@]1(CC)COC(=O)N(C)C1 5554693 VONIYWDZTQIGRU-NSHDSACASA-N 199.294 2.655 0 40 AFAB CCCCCCNCc1ccncc1 6859295 HYNWOLXCVSKUFA-UHFFFAOYSA-N 192.306 2.752 0 40 AFAB c1ccc(Nc2cccnc2)cc1 8436194 JNYYORRROUFDBG-UHFFFAOYSA-N 170.215 2.825 0 40 AFAB C[C@@H](N)CC(C)(C)c1ccc(F)cc1 11631343 WEJFOBMXDDEWNI-SECBINFHSA-N 195.281 2.841 0 40 AFAB CC(C)C[C@@H](O)c1ccccc1 21951975 KWXSTAUVUZAMGW-LLVKDONJSA-N 164.248 2.766 0 40 AFAB CCCNCc1cc(C)ccc1C 36094864 GQORVKDJWIJECM-UHFFFAOYSA-N 177.291 2.803 0 40 AFAB C[C@@](O)(C1CCCCC1)C1CC1 37380400 AHTJNZRDJMUWKA-LLVKDONJSA-N 168.280 2.728 0 40 AFAB in-vitro CCCC(=O)c1cccc(F)c1 37463942 HRYVXYPLBBDNDV-UHFFFAOYSA-N 166.195 2.809 0 40 AFAB CCCCO[C@H](C)OCCCF 72265707 MTUDFIHLVJTXDI-VIFPVBQESA-N 178.247 2.525 0 40 AFAB CCCCNCCCC1CCC1 96528599 OOCJBLRJFLNPME-UHFFFAOYSA-N 169.312 2.956 0 40 AFAB Cc1cc2c(cn1)Cc1ccccc1-2 1322584 BFZOJLKTCKUREY-UHFFFAOYSA-N 181.238 2.961 0 40 AFAB biogenic Cc1cc(CCCC(=O)O)c(C)s1 1688652 RSLTWBYDRVPLDX-UHFFFAOYSA-N 198.287 2.772 0 40 AFAB in-vitro CCC(=O)CC(=O)c1ccc(C)cc1 20375788 RJIQGQQOKDQIBJ-UHFFFAOYSA-N 190.242 2.547 0 40 AFAB CC(C)C[C@H]1CCCC(=O)C1 38234023 ZBEUNEVJSXYGNI-SECBINFHSA-N 154.253 2.792 0 40 AFAB C=Cc1cnc(NC(C)C)c(C)c1 72221976 UXCHXSSBFXSJOY-UHFFFAOYSA-N 176.263 2.853 0 40 AFAB Cc1ccc([C@H]2CCCCN2)cc1 3734598 RPMPQNRTPBUGIW-GFCCVEGCSA-N 175.275 2.810 0 40 AFAB in-vitro Clc1ccccc1C1=CCNCC1 19811333 LLKFRQWRDFJHBK-UHFFFAOYSA-N 193.677 2.717 0 40 AFAB in-vitro CC(C)NCCc1ccc(Cl)cc1 20122569 KWBMGYTVGMOAIS-UHFFFAOYSA-N 197.709 2.881 0 40 AFAB Cc1ccc([C@H]2C[C@H]2[C@@H](C)N)cc1C 37169399 FPXOSHVPQQHGRT-KGYLQXTDSA-N 189.302 2.754 0 40 AFAB Nc1ncc(-c2cccc(F)c2)s1 38069133 IUYAPOXGFKGVCS-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB in-vitro COc1cc(N)cc(Cl)c1Cl 59595367 RLTUJGIRWIFRLO-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB CCn1ccc([C@@H](C)NC(C)C)c1 78405986 KNBJTFWYQUEQOO-SNVBAGLBSA-N 180.295 2.567 0 40 AFAB NC[C@H]1CCC[C@H]1c1ccccc1 87939784 RNJAXIVPJQBLBF-NEPJUHHUSA-N 175.275 2.529 0 40 AFAB OCc1cc(F)c2ccsc2c1 1083813040 XQFDPYNNZIPRHG-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB Cc1ccc(Cl)c2c1CCC2=O 1733807 HPAYSZZPENPMGA-UHFFFAOYSA-N 180.634 2.777 0 40 AFAB Cc1cccc(-c2cnccc2N)c1C 32517890 BPUQOJNSIAPWFL-UHFFFAOYSA-N 198.269 2.948 0 40 AFAB N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1 38235103 FZLUIZGAVYVQEG-GHMZBOCLSA-N 195.693 2.935 0 40 AFAB Clc1cccc(-c2csnn2)c1 39332857 HGHSJESYXWIMMC-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCSc1cc(C)nc(Cl)n1 52815165 IJQDQAMQFZZLLX-UHFFFAOYSA-N 188.683 2.550 0 40 AFAB COCc1ccc(Cl)nc1Cl 91305428 ARVOVELGMKVUAT-UHFFFAOYSA-N 192.045 2.535 0 40 AFAB in-vitro Fc1ccc(F)c(OC(F)F)c1 95215626 AHWGAPYKFCCAGL-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB in-vitro F[C@@H]1[C@@H](F)C(F)(F)SC1(F)F 114134206 KLIPYKROCJIRDS-JCYAYHJZSA-N 196.115 2.595 0 40 AFAB CC(C)c1c(N)cccc1F 146167369 MUZCXTDBLZWMJN-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB Fc1cccnc1N[C@H]1CCC[C@@H]1F 585297642 HWGVVUYKIYUORY-CBAPKCEASA-N 198.216 2.523 0 40 AFAB c1ccc(-c2nc3ncccc3[nH]2)cc1 244067 DYKJXWALYRGLPF-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Cc1cc(F)c2cc[nH]c2c1 14984708 NKHBDLUXWLINSD-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro c1ccc2c(c1)NCC21CCC1 16678122 KCKYRVLMXBTLOO-UHFFFAOYSA-N 159.232 2.534 0 40 AFAB in-vitro CC(C)c1ccccc1O[C@@H](C)CO 41206775 APKWGZHYQOFVOB-JTQLQIEISA-N 194.274 2.570 0 40 AFAB Cc1ccccc1C1CC1 66314875 RUSPCRNKBONOHH-UHFFFAOYSA-N 132.206 2.872 0 40 AFAB COc1ccc2cccc(Cl)c2n1 96675734 DYRVAFIYJXVRLJ-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB Cc1c2c(nc3ccccc13)CCC2=O 225738319 ZIHQRYKXHZZPTR-UHFFFAOYSA-N 197.237 2.672 0 40 AFAB Cc1c(F)cccc1C(=O)C(F)F 307510873 LASFARRRZWDYTP-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB Cc1nc2c(s1)C(=O)C(C)(C)CC2 1857777653 HXWKNKFAHDRYDO-UHFFFAOYSA-N 195.287 2.607 0 40 AFAB CC[C@@H]1CCC[C@H]1C 2539678 BSKOLJVTLRLTHE-HTQZYQBOSA-N 112.216 2.833 0 40 AFAB C[C@@H](CCN)c1ccc(Cl)cc1 11629506 PAJFYLMVTXJVSX-QMMMGPOBSA-N 183.682 2.792 0 40 AFAB CCCCOC(=O)[C@@H]1CC=CCC1 33506376 QEMXXENZTVUGPT-SNVBAGLBSA-N 182.263 2.686 0 40 AFAB Cc1csc2ccc(CO)cc12 34085569 WCZCHYDUSKMFLI-UHFFFAOYSA-N 178.256 2.702 0 40 AFAB Cc1ccc(N)c(C)c1Cl 34515667 GVJAATQNTATPMN-UHFFFAOYSA-N 155.628 2.539 0 40 AFAB CC[C@H](C)C[C@@](C)(CC)C(=O)O 54633837 ZBLXSGOBZUKXBT-WCBMZHEXSA-N 172.268 2.924 0 40 AFAB C[C@@H]1CNCC[C@@H]1C1CCCCC1 86192317 ZNCUZJXQUAQYMK-PWSUYJOCSA-N 181.323 2.812 0 40 AFAB CCc1ccccc1C1([C@@H](C)O)CC1 95739132 CVCMJKOTEFRLLU-SNVBAGLBSA-N 190.286 2.661 0 40 AFAB Oc1ccc(O)c2c1[C@H]1C=C[C@H]2CC1 100518756 KPVRUCZEWXEFJB-YUMQZZPRSA-N 188.226 2.629 0 40 AFAB FC1(F)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1(F)F 101011512 RKBDIAMXCKXCEJ-JWXFUTCRSA-N 192.155 2.709 0 40 AFAB Fc1cc2ocnc2cc1Cl 169805149 JTIRLLCPFMFDRO-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB O=Cc1cc2sccc2cc1F 1083813034 XGXONEQEGGDNNL-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CCCC[C@H](C(=O)O)[C@@H](C)CC 1586763 NCCMIKWCMJTUSB-IUCAKERBSA-N 172.268 2.924 0 40 AFAB Cc1ccc(N2C(=O)N=NC2=O)cc1 4290107 ZQMWFABJLXYBSW-UHFFFAOYSA-N 189.174 2.507 0 40 AFAB Cc1ccc(C(C)(C)C)c(C(=O)O)c1 7023226 GEYPZUAOISDQPN-UHFFFAOYSA-N 192.258 2.991 0 40 AFAB CC(C)N[C@@H]1CCCC[C@H]1C 19880404 UPHMFGWCRAJMPC-NXEZZACHSA-N 155.285 2.563 0 40 AFAB C[C@@H](N)c1cc2cc(F)ccc2o1 20438996 DVYLBXVDCSGLLN-ZCFIWIBFSA-N 179.194 2.592 0 40 AFAB in-vitro CN[C@@H](C)c1ccccc1Cl 22169204 UEVNECVWVMFIRG-ZETCQYMHSA-N 169.655 2.620 0 40 AFAB Cc1ccc(-c2ccc(C)nc2)cn1 34618562 FLJBPXKTLWYFLG-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB Cc1ccc(C(C)(C)CN)cc1C 41200066 QJOZIEVZKHSDIQ-UHFFFAOYSA-N 177.291 2.540 0 40 AFAB CC[C@@H](O)Cc1cc(C)ccc1C 49257842 ZIJRUMXIXDAINH-GFCCVEGCSA-N 178.275 2.617 0 40 AFAB CCc1cc([C@H](C)O)ccc1Cl 95729064 UMSBCLLNUDRRDL-ZETCQYMHSA-N 184.666 2.956 0 40 AFAB CC(=O)O[C@@H]1C=C(C)c2ccccc21 3848310 BQGWGDLBEGWCHT-GFCCVEGCSA-N 188.226 2.708 0 40 AFAB CCc1ccc(CC)c(C#N)c1C#N 34349079 AENCVFZQMQUYSJ-UHFFFAOYSA-N 184.242 2.555 0 40 AFAB FC(F)c1ncnc(Cl)c1Cl 95756166 VQTCUXCPYAFDAR-UHFFFAOYSA-N 198.987 2.721 0 40 AFAB CC(=O)OC[C@H]1CC=C(C)C[C@H]1C 95863042 MEGYWGIVWOSBDW-MWLCHTKSSA-N 182.263 2.542 0 40 AFAB CCCc1ccc(CNCC)n1CC 226020843 QXEDRBWIEWFIGB-UHFFFAOYSA-N 194.322 2.570 0 40 AFAB CC(C)=CCC[C@@H](C)[C@H](C)O 2132722 UWTUMIHLGMOBPC-ZJUUUORDSA-N 156.269 2.750 0 40 AFAB biogenic CC[C@@H](C)Oc1cccc([C@@H](C)N)c1 20217299 LAQGCYNHYKZZCX-NXEZZACHSA-N 193.290 2.884 0 40 AFAB CCc1coc2ccc(O)cc12 44564084 XLNMAGAOGOCJQA-UHFFFAOYSA-N 162.188 2.701 0 40 AFAB CCCc1nc2cc(N)cc(C)c2o1 62520687 SUCPZWUXEVLLGP-UHFFFAOYSA-N 190.246 2.671 0 40 AFAB C[C@@H]1C[C@H]1COc1ccccc1 85391882 LVQKYINNPWMXPG-ZJUUUORDSA-N 162.232 2.721 0 40 AFAB C[C@@H]1C=C[C@@H](C)[C@H](C)C1 95877918 GLAJVFVWRKTVLL-IWSPIJDZSA-N 124.227 2.855 0 40 AFAB Cc1ccc(C=O)c(OC(C)C)c1 96291654 JQLDBFVBEYJWIW-UHFFFAOYSA-N 178.231 2.595 0 40 AFAB C[C@@H](O)Cc1cccc(C(C)(C)C)c1 96543467 SJZIHVSYVUBGCB-SNVBAGLBSA-N 192.302 2.907 0 40 AFAB CCCCOc1ccc([C@H](C)N)cc1 2013745 ANOJLHQGMTVKNE-JTQLQIEISA-N 193.290 2.885 0 40 AFAB Cc1ccc(Cl)c([C@H](C)N)c1 3705639 WYKNLBBVVQWPHZ-ZETCQYMHSA-N 169.655 2.668 0 40 AFAB CCC(CC)Oc1ccccc1N 8702414 HOVIGOFLFFJROL-UHFFFAOYSA-N 179.263 2.836 0 40 AFAB CCSc1cccc(F)c1N 37420676 ZYHIHXMNWSKLLP-UHFFFAOYSA-N 171.240 2.520 0 40 AFAB in-vitro Cc1c[c-](C)c(C)c1C 60272890 DERCBVPCARWVHV-UHFFFAOYSA-N 121.203 2.639 0 40 AFAB CC(=O)c1c(C)oc2ccc(O)cc12 268545 SPVYQEMDTUNTIB-UHFFFAOYSA-N 190.198 2.649 0 40 AFAB biogenic,in-vitro Cc1c(Cl)cc(O)c(N)c1Cl 1509880 JWEADMWSDQJQSN-UHFFFAOYSA-N 192.045 2.590 0 40 AFAB Cc1ccc(CCC(=O)C2CC2)cc1 2516436 OUAUZMGYEYWRTK-UHFFFAOYSA-N 188.270 2.907 0 40 AFAB Cc1ccc([C@]2(C)CCCC(=O)C2)o1 3851995 GPZSNZKTXMOIPH-GFCCVEGCSA-N 192.258 2.989 0 40 AFAB CCCCOc1ccc([C@@H](C)O)cc1 35626105 BPCDNYDWSDNPJP-SNVBAGLBSA-N 194.274 2.919 0 40 AFAB NCc1cccc2c1-c1ccccc1C2 44249234 ZKQYUALLDDKEOD-UHFFFAOYSA-N 195.265 2.717 0 40 AFAB O[C@@H]1CCCC[C@H]1c1ccc(F)cc1 53751451 WOONSTDBFNVLTK-NWDGAFQWSA-N 194.249 2.844 0 40 AFAB in-vitro C[C@@H](O)Cc1ccc(C(C)(C)C)cc1 53784400 HYDGXDVLSFTDQP-SNVBAGLBSA-N 192.302 2.907 0 40 AFAB N[C@H]1CC[C@H]1c1ccccc1Cl 68575785 LHHIHKIVABTZCO-WPRPVWTQSA-N 181.666 2.545 0 40 AFAB in-vitro Cc1ccccc1OC[C@H]1CCCO1 70233539 CKRJRWLVWLNURC-LLVKDONJSA-N 192.258 2.553 0 40 AFAB COc1ccc2ccc(Cl)nc2c1 82046909 FOARXBSDMBUBEG-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB in-vitro Cc1ccc(CO)c(Cl)c1Cl 118722918 OBVAURMTAUVSNJ-UHFFFAOYSA-N 191.057 2.794 0 40 AFAB in-vitro Cc1ccnc(N[C@H]2CCC[C@H]2F)c1 307252533 SKSKBUFWCFQTAB-ZJUUUORDSA-N 194.253 2.693 0 40 AFAB CCOC(=O)[C@H]1C(=C(C)C)CC[C@H]1C 3846069 BBAPLWXMGDNNPA-MWLCHTKSSA-N 196.290 2.932 0 40 AFAB COCC/C=C\CN(C(C)C)C(C)C 4467401 UQJGQYQOMXDBTN-SREVYHEPSA-N 199.338 2.698 0 40 AFAB CC(C)C[C@@H]1[C@@H](C(C)C)C=NN1C 4946292 FHKJYAJGGMKGLW-GHMZBOCLSA-N 182.311 2.605 0 40 AFAB CC(C)c1ccc2c(c1)[C@@H](N)CC2 19727490 RMJKUZYESJIKTQ-LBPRGKRZSA-N 175.275 2.756 0 40 AFAB CC(C)N[C@H]1CCc2ccccc21 19880613 HAKCEIHXZSWMGW-LBPRGKRZSA-N 175.275 2.672 0 40 AFAB COc1ccc(C(C)=O)c(C)c1C 36200519 PPJNQHYVWIUBHJ-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB CC(C)CNc1cccc2[nH]ncc12 37783838 IJDRCDYEOXUHTM-UHFFFAOYSA-N 189.262 2.631 0 40 AFAB C1=C[C@H](c2cccnc2)CCC1 39647765 GMNKHDBVZOCVGS-JTQLQIEISA-N 159.232 2.905 0 40 AFAB Cc1cc2c(cc1C)C(=O)[C@H](C)C2 95080154 BQJNORNRCBKRFK-SECBINFHSA-N 174.243 2.678 0 40 AFAB CCOC1(CC(C)C)CCC(N)CC1 95095624 FNCWGCKDYDKISX-UHFFFAOYSA-N 199.338 2.709 0 40 AFAB CC(C)(C)[C@@H](O)C1CCCC1 2528234 BCTWRMZVIPKMLP-VIFPVBQESA-N 156.269 2.584 0 40 AFAB Cn1c2ccccc2c2ccncc21 5161573 MABOIYXDALNSES-UHFFFAOYSA-N 182.226 2.727 0 40 AFAB in-vitro Cc1ccc(C[C@H]2CCCN2)cc1C 11630850 RQVINXPNJAMRFB-CYBMUJFWSA-N 189.302 2.598 0 40 AFAB CCCNCc1ccc2[nH]ccc2c1 15424161 PBXVFKBZXPWWFE-UHFFFAOYSA-N 188.274 2.668 0 40 AFAB CCCC[C@H](CC)c1cc(N)[nH]n1 20482784 FITREMZWOJSQAT-QMMMGPOBSA-N 181.283 2.676 0 40 AFAB in-vitro Cc1cc(Cl)c(N)c2cccnc12 32627551 XRRXXLJYPHYOLT-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB in-vitro O=Cc1cc(-c2ccncc2)cs1 34115903 VFUDJPXHPDBHJD-UHFFFAOYSA-N 189.239 2.623 0 40 AFAB Clc1cc(-c2ccccc2)cnn1 38973835 YUALUOPIVGNCMF-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB in-vitro C[C@@H]1C[C@H](CCN)CC(C)(C)C1 43559337 ASRQPIHVICNKCL-ZJUUUORDSA-N 169.312 2.798 0 40 AFAB in-vitro C=Cc1cnc(Cl)c(C)c1 72225872 DVWNAUCMKCJBHP-UHFFFAOYSA-N 153.612 2.686 0 40 AFAB Cc1cc2[nH]cc(C=O)c2cc1C 77597307 MEDLGYZLHDFUJX-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB C[C@H](O)[C@H]1C[C@H]1c1ccc(Cl)cc1 242522210 IMFGFUBUTCEIME-XROYCOCOSA-N 196.677 2.824 0 40 AFAB Cc1nc2cccnc2c(C)c1Cl 1537958122 JWMWOVHRMJAOGH-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB Cc1cnc(-c2ccccc2)o1 1614236 MULZWPFQTUDZPD-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB O=Cc1cc(Cl)c(Cl)s1 6091428 UTIRHZZQPMLIFQ-UHFFFAOYSA-N 181.043 2.867 0 40 AFAB Cc1ccccc1-n1cc[nH]c1=S 13135523 OCZKBYRAKWKTEU-UHFFFAOYSA-N 190.271 2.843 0 40 AFAB in-vitro CCC[C@@H](O)c1ccc(C)c(F)c1 37465477 QZUWLKISRVAVPF-LLVKDONJSA-N 182.238 2.968 0 40 AFAB CC[C@H](O)c1cccc(C)c1C 41167869 JAQBSAIXIMCIFX-NSHDSACASA-N 164.248 2.747 0 40 AFAB Cc1cc(F)cc([C@@](C)(O)C(C)C)c1 86336389 LLRYMYPSRBIGRT-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB O=Cc1cccc2c(Cl)nccc12 95616325 ZBHGEXPKAZNZJI-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB O=C(O)c1cc2cscc2s1 104684696 IZBPOIZFVYLFEP-UHFFFAOYSA-N 184.241 2.661 0 40 AFAB NC1(c2cccc(Cl)c2F)CCC1 115990429 UQHDACRCZIGKMV-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CC1(C)CCN1Cc1ccccc1 1727830 UERNPMMDLLHZQX-UHFFFAOYSA-N 175.275 2.671 0 40 AFAB COc1ccccc1[C@H](C)NC(C)C 19880524 DNWPQWIXIGSMDC-JTQLQIEISA-N 193.290 2.754 0 40 AFAB CSc1c(N)cccc1Cl 32299692 WYILPFRFCVIKAK-UHFFFAOYSA-N 173.668 2.644 0 40 AFAB in-vitro CC1=CCCC(C)(C)[C@@H]1CC(=O)O 34179844 BTSNEEWHODTUJD-SECBINFHSA-N 182.263 2.844 0 40 AFAB CC(C)(C)C1CCC(CN)CC1 37245889 KLWXMRDMJMWUER-UHFFFAOYSA-N 169.312 2.798 0 40 AFAB CC1(C)CC[C@@H](CN)c2ccccc21 37246294 LBWVCDBPNUUOKM-JTQLQIEISA-N 189.302 2.800 0 40 AFAB in-vitro O=Cc1ccc(SC(F)F)cc1 40544418 HCOPITURTVPVKB-UHFFFAOYSA-N 188.198 2.814 0 40 AFAB in-vitro CC[C@H](N)[C@H](C)c1ccccc1 59076594 PSBBRUWGPMOLMR-KOLCDFICSA-N 163.264 2.527 0 40 AFAB in-vitro CC(C)OCc1cc(F)ccc1C=O 95738939 RHQGKGCFTLMACH-UHFFFAOYSA-N 196.221 2.563 0 40 AFAB C[C@H](NO)C12CC3CC(CC(C3)C1)C2 104528054 MYRPSUXUTIGXBP-JKJWBTBISA-N 195.306 2.570 0 40 AFAB CCCCc1ccc(CO)s1 141691056 HQCBCUQDXYGFBS-UHFFFAOYSA-N 170.277 2.583 0 40 AFAB CC(C)OCC(C)(C)C(F)(F)F 219679993 UURCZDODZRITIG-UHFFFAOYSA-N 184.201 3.000 0 40 AFAB CCCN1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825737 APZWDDCYNSTPGO-ZJUUUORDSA-N 192.306 2.732 0 40 AFAB CN(Cc1ccccc1)c1ccccn1 1697261 RVIFMDAMYNWNJV-UHFFFAOYSA-N 198.269 2.718 0 40 AFAB in-vitro C/C=C(\C)CCC 1699390 JZMUUSXQSKCZNO-FNORWQNLSA-N 98.189 2.753 0 40 AFAB CCC(=O)c1cc(C)ccc1OC 11631525 HXJFDGOJFTWPIR-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1CN 37245847 BMNCNNYYLCTHDB-OUAUKWLOSA-N 169.312 2.654 0 40 AFAB in-vitro CCCCO[P@](=O)(O)CCCC 1565223 WCVSRFBEIOHADI-UHFFFAOYSA-N 194.211 2.789 0 40 AFAB CC(C)(C)CC(C)(C)C(=O)O 2027283 UDILKAAYNUPREE-UHFFFAOYSA-N 158.241 2.533 0 40 AFAB CCc1ccc(C2CCNCC2)cc1 3623436 NDPOGPAZKKPOPV-UHFFFAOYSA-N 189.302 2.716 0 40 AFAB in-man CCC(C)(C)C(=O)Nc1nccs1 4690529 ZSFNKVCMWQMIAW-UHFFFAOYSA-N 198.291 2.518 0 40 AFAB CC/C=C\CCCCCCO 4990432 JPYLHKPRBLLDDJ-ARJAWSKDSA-N 156.269 2.895 0 40 AFAB C/C=C\C=C/COC(=O)CC(C)C 17022349 REOXEEUZRQJYKG-RZSVFLSASA-N 182.263 2.708 0 40 AFAB CCCc1ccc(S)cc1 20431091 TVLGECZCQTWNOL-UHFFFAOYSA-N 152.262 2.928 0 40 AFAB C[C@@H](CO)CC1CCCCC1 34478921 FROCGBFQIWUEGD-SECBINFHSA-N 156.269 2.585 0 40 AFAB in-vitro CCC[C@@H](O)c1cccc(F)c1 37464447 KNASWCNOYMRGOE-SNVBAGLBSA-N 168.211 2.659 0 40 AFAB CCCC[C@H](CC)Cn1ccc(N)n1 43455060 LBDZQLLQLKDRRT-JTQLQIEISA-N 195.310 2.682 0 40 AFAB CC[C@@H]1C[C@H]2CC[C@@H]1C2 54962157 DEMFSGPWYVAINM-IWSPIJDZSA-N 124.227 2.833 0 40 AFAB CC(C)(C)COc1cccc(F)c1N 67800717 DYMSNPCRKBTMNU-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB CCCCCC[C@H](C)n1cc(N)cn1 71978755 LUNBDTIRNISKRH-JTQLQIEISA-N 195.310 2.997 0 40 AFAB Cc1cnccc1[C@@H]1CCCCN1C 72219527 MXJWFYXCWJHMPH-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB Cc1cccc(C)c1-n1cccc1C=O 78582674 IXTDGHYGOQZUFF-UHFFFAOYSA-N 199.253 2.907 0 40 AFAB Cc1c(F)cc(N)cc1C(F)(F)F 98210863 CXWOYFJONISRPF-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB CCCCSCC(=N)OCC 521825362 OKNPTMHYQZCKIK-UHFFFAOYSA-N 175.297 2.533 0 40 AFAB CC1(C)CC2(CO)CCC1CC2 575422916 KDFZXSQNJGXVHS-UHFFFAOYSA-N 168.280 2.585 0 40 AFAB CC(C)c1cccc2nc(N)ccc12 575423506 OHXFPBUNQOMLCW-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB CC1(C)Cc2n[nH]cc2C(C)(C)C1 575425190 PZWCFQCXIYMYPA-UHFFFAOYSA-N 178.279 2.660 0 40 AFAB C[C@@H](NO)c1cc2ccccc2s1 180108 YPKATNMCYFSXKB-SSDOTTSWSA-N 193.271 2.941 0 40 AFAB in-vitro O=C(O)CCCCC1CCCC1 1648225 RQOBFWBITFBAPL-UHFFFAOYSA-N 170.252 2.822 0 40 AFAB Cc1nnc(-c2ccccc2)s1 1711794 GEVBBQNWDQJVTA-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB Cc1cccc(C(=O)C2CCC2)c1 2514302 LHNLEUIZSLSCMZ-UHFFFAOYSA-N 174.243 2.978 0 40 AFAB CC1(C)C=CC(C)(C)C1 2564195 FCJMCOVEXBZEMH-UHFFFAOYSA-N 124.227 2.999 0 40 AFAB Nc1ccc(OC2CCCC2)c(F)c1 20474891 RKLWMVNLOMHZRG-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB in-vitro Fc1ccc(-c2cnc(Cl)[nH]2)cc1 22126115 CLWFBQXJUWQQHX-UHFFFAOYSA-N 196.612 2.869 0 40 AFAB CCC(CC)C(=O)c1ccccn1 43210464 ACDGHWSNVLZLRV-UHFFFAOYSA-N 177.247 2.701 0 40 AFAB COc1ccccc1C1=NCCCC1 72221472 AZWOJUZDSBMEOC-UHFFFAOYSA-N 189.258 2.668 0 40 AFAB c1ccc2c(C3=NCCO3)cccc2c1 1614865 ZGMKMNLVGRQPMO-UHFFFAOYSA-N 197.237 2.617 0 40 AFAB C1=CC[C@@H]2CC=C[C@@H]2C1 1849918 UFERIGCCDYCZLN-DTWKUNHWSA-N 120.195 2.529 0 40 AFAB in-vitro CCCCC(=O)N1[C@H](C)CCC[C@H]1C 5217936 HUZJPSYHYYHQHB-GHMZBOCLSA-N 197.322 2.966 0 40 AFAB CN(C)CC12CC3CC(CC(C3)C1)C2 5748899 MVYBXAPKYZVQTR-UHFFFAOYSA-N 193.334 2.764 0 40 AFAB C[C@H]1C[C@@H](C)OC(c2ccccc2)O1 12402995 FRKWMMLFFMXPDS-DHHPTOIESA-N 192.258 2.899 0 40 AFAB CC(C)Oc1ccc2c(c1)CCCN2 20473011 QUGPTWJNGVTRQZ-UHFFFAOYSA-N 191.274 2.832 0 40 AFAB CCCC(CCC)C(C)=O 26492622 RXFAGYKLLRXFDX-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB C[C@@H](CCO)c1ccc(Cl)cc1 41202903 YXTOLGUKKDBHBM-QMMMGPOBSA-N 184.666 2.826 0 40 AFAB CCCC[C@H](CC)Cn1cc(N)cn1 43455025 RNKLSKFWUUOMIW-JTQLQIEISA-N 195.310 2.682 0 40 AFAB CN[C@@H](C)/C=C/c1ccc(Cl)cc1 70453291 KDUFMKVPTWYMBJ-NWALNABHSA-N 195.693 2.961 0 40 AFAB CC(=O)Oc1ccc2ccsc2c1 89195406 SBFVFDWANXDJCU-UHFFFAOYSA-N 192.239 2.827 0 40 AFAB CCCCN1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1 100277067 PQIMOMBLIVOHTI-CYDGBPFRSA-N 191.318 2.540 0 40 AFAB CCc1ccc(C=O)n1[C@H](C)CC 226022023 QYCJYTYCQBCGQX-SECBINFHSA-N 179.263 2.834 0 40 AFAB C[C@H]1C[C@H](CC(=O)O)CC[C@H]1C 82836202 NDLNYVBNKQVKIM-HRDYMLBCSA-N 170.252 2.533 0 40 AFAB CC(C)C(=O)c1ccc(C2CC2)o1 252494839 OGIKPMFKVGBAKV-UHFFFAOYSA-N 178.231 2.996 0 40 AFAB CC[C@@H](C)n1ccc(NCC(C)C)n1 256054548 WSXWVZZOAZHFCO-SNVBAGLBSA-N 195.310 2.922 0 40 AFAB C[C@H](N)CCc1ccc(Cl)cc1 4169256 FYNLOGUCRBHVEG-QMMMGPOBSA-N 183.682 2.620 0 40 AFAB in-vitro C1=NCCCC12CCCCC2 19832260 FPJLJNVIQKKKCL-UHFFFAOYSA-N 151.253 2.802 0 40 AFAB CC(=O)[C@H]1C[C@@H](C(C)(C)C)CCC1=O 31319823 JKKVIIBTROLMFL-VHSXEESVSA-N 196.290 2.607 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F 34973055 KKVBPWIPDGRNMV-NXEZZACHSA-N 196.196 2.657 0 40 AFAB CS[C@@H](C)C(=O)c1ccc(F)cc1 38063997 QFBFUVGDEGJNHR-ZETCQYMHSA-N 198.262 2.760 0 40 AFAB C1CCCC([C@@H]2CCCN2)CC1 53713762 MJNBVIOJIBJIQG-NSHDSACASA-N 167.296 2.709 0 40 AFAB Brc1ccc2cccn2c1 84304171 SCLFBNCOSFBMKG-UHFFFAOYSA-N 196.047 2.702 0 40 AFAB CCCNCC[C@H]1CCCC[C@H]1OC 85396289 AUCMTFCUYMMYEM-VXGBXAGGSA-N 199.338 2.581 0 40 AFAB Cc1c(F)cccc1[C@](C)(O)C(C)C 95739286 QWHJVIBYDQUKBX-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB CC1(C)C[C@H]1[C@H](N)c1ccccc1 218694472 HZACQSDBYIRMPI-WDEREUQCSA-N 175.275 2.733 0 40 AFAB CCC1=N[C@@H](CC)Cc2[nH]ccc21 223708207 SDNMNIVQXFGKBQ-QMMMGPOBSA-N 176.263 2.549 0 40 AFAB C[C@@H](c1ccc(F)cc1)N1CCCC1 3389698 SDTXBSWCEXDMHT-JTQLQIEISA-N 193.265 2.983 0 40 AFAB CCCCC(=O)Nc1cccc(F)c1 4666230 OIGPCDXYKBRJLA-UHFFFAOYSA-N 195.237 2.954 0 40 AFAB CCCOc1ccccc1C 6415468 HKCQYAPIHRALPY-UHFFFAOYSA-N 150.221 2.784 0 40 AFAB CCCCCNCc1ccco1 7261358 QLQNAPGOFSHZMR-UHFFFAOYSA-N 167.252 2.559 0 40 AFAB Cc1cnc(C)c2ccccc12 11535650 VDVQWFVNDPGUOH-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB c1cncc(-c2ccsc2)c1 13607083 FQCXYANVLWAPNK-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB in-vitro CCCN[C@@H](C)c1ccc(C)o1 19435072 KECJRBDMKCEXRA-VIFPVBQESA-N 167.252 2.649 0 40 AFAB Cc1cccc(S)c1C 21303080 NDKJATAIMQKTPM-UHFFFAOYSA-N 138.235 2.592 0 40 AFAB COc1ccccc1[C@@H](C)NC1CC1 21957403 WRGOQOLXFHISBO-SECBINFHSA-N 191.274 2.508 0 40 AFAB Cc1ccc(C)c(Cn2ccnc2)c1 35143443 FDJHHJMAFGAERN-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB CC[C@@H](C(=O)O)c1cccc(Cl)c1 41209573 MLUSBOPUEWAMEK-SECBINFHSA-N 198.649 2.918 0 40 AFAB CNCC1CCCCCCC1 71790881 VKUSPJXTNFZNKV-UHFFFAOYSA-N 155.285 2.566 0 40 AFAB in-vitro Cc1ccc([C@H]2CCCCN2C)cn1 72211251 NRWNUHAOQOOBHU-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CC(C)[C@@H]1C[C@H](N)c2ccccc21 82617900 BFSKPWLYSKGWGF-RYUDHWBXSA-N 175.275 2.830 0 40 AFAB O=Cc1nccc2cccc(Cl)c12 82768984 UIFSRQUPCHOOMP-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB F/C(Br)=C\C(F)(F)F 83309315 FVPSNVVHINDDKH-UPHRSURJSA-N 192.937 2.755 0 40 AFAB Cc1csc(-c2ccc(N)nc2)c1 85483675 BFHNYEUQJRPRDV-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Cc1ccc([C@H](N)C(C)C)c(Cl)n1 104489000 RBNNJGWKWHZLSN-SECBINFHSA-N 198.697 2.699 0 40 AFAB Cc1c(O)ccc2c1OC(C)(C)CC2 337282 NJZXGYBSNRPLPU-UHFFFAOYSA-N 192.258 2.804 0 40 AFAB Cc1c(C(=O)O)sc2ccsc12 480686 IBDGTYDGJDZXII-UHFFFAOYSA-N 198.268 2.969 0 40 AFAB CCCCC/C(C)=C/C(=O)O 5523633 WJUCVNVYISECTJ-BQYQJAHWSA-N 156.225 2.598 0 40 AFAB CCCC[C@]1(CC)CCC(=O)O1 5821979 KPODJTXDIIOWSY-SNVBAGLBSA-N 170.252 2.662 0 40 AFAB O=Cc1ccc(-c2ccncc2)s1 12370803 SZPFXOQATCPCET-UHFFFAOYSA-N 189.239 2.623 0 40 AFAB in-vitro CCC(=O)c1ccccc1CC 32169900 RESNKGBFZAPADB-UHFFFAOYSA-N 162.232 2.842 0 40 AFAB Cc1ccc([C@H](O)c2cccs2)o1 34552143 PXPMIRYGLVOPSP-JTQLQIEISA-N 194.255 2.731 0 40 AFAB C[C@](O)(C1CCCCC1)C1CC1 37380402 AHTJNZRDJMUWKA-NSHDSACASA-N 168.280 2.728 0 40 AFAB in-vitro Cc1cccc(C(C)C)c1CN 39103854 OGSMLVJFIWGIEF-UHFFFAOYSA-N 163.264 2.577 0 40 AFAB CCC(CC)n1nc(C)cc1C 40931877 ZUVMDNRIGVNZEX-UHFFFAOYSA-N 166.268 2.861 0 40 AFAB Clc1ncc(C2CC2)c(Cl)n1 88189379 KKSKKVUKDFJQMS-UHFFFAOYSA-N 189.045 2.661 0 40 AFAB in-vitro CCCC[C@H]1CC[C@H](N)CC1 100074626 PZNZCCLRGXLYJI-AOOOYVTPSA-N 155.285 2.694 0 40 AFAB O=C(O)[C@H]1Cc2cccc3cccc1c23 337251 OMLGHGJYBKVAAR-NSHDSACASA-N 198.221 2.564 0 40 AFAB COc1c(C)c(C)cc(C)c1C 1042686 VEVHOGLUQUBJBW-UHFFFAOYSA-N 164.248 2.929 0 40 AFAB C/C=C\[C@@H](O)C1CCCCC1 5225349 WZIIBXRIIUAFOT-LGIFSFGNSA-N 154.253 2.504 0 40 AFAB CN1CCC[C@@H]1c1cccnc1Cl 13798264 OEGZWGGGKAPRAN-SECBINFHSA-N 196.681 2.502 0 40 AFAB Oc1cc(Cl)nc2ccccc12 14982400 ZGFLMSYIISDCLO-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB in-vitro Cc1nnc(-c2cc3ccccc3[nH]2)o1 26421451 FVDLKQKXFFRLGV-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB Cc1cccc(Cl)c1CCCN 44281045 AUEARRYOHSPIOE-UHFFFAOYSA-N 183.682 2.540 0 40 AFAB in-vitro Cc1ccc(CC[C@@H](C)N)c(C)c1 70740760 PYYJTOJNWFMTBY-LLVKDONJSA-N 177.291 2.583 0 40 AFAB N[C@H](c1ccccc1F)C1CCC1 83121623 YJFHXADLILVEPX-NSHDSACASA-N 179.238 2.626 0 40 AFAB CCCNc1cc(C)c(N)c(C)c1 223772498 UZQYZCLAAMJLCO-UHFFFAOYSA-N 178.279 2.708 0 40 AFAB CCC(=O)c1cc(F)ccc1F 2560632 BXLHXHGCQFJTLA-UHFFFAOYSA-N 170.158 2.558 0 40 AFAB in-vitro C[C@H]1C2=C(CCCC2)[C@@H](C)C1O 12408735 BSCSIGRAVOTBQV-OQJHAAMPSA-N 166.264 2.504 0 40 AFAB Oc1cc(Cl)c2cc[nH]c2c1 14983731 VBNVLDNOSWHQRT-UHFFFAOYSA-N 167.595 2.527 0 40 AFAB CCC(=O)c1ccc(Cl)c(N)c1 32007731 KGKWQIUSYDDFMI-UHFFFAOYSA-N 183.638 2.515 0 40 AFAB in-vitro CCCOc1ccc(C(C)=O)c(C)c1 32173297 QPPTUDKTJNBDDG-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB N[C@H](CC1CC1)c1cccc(F)c1 78677949 QMZSMQKAKFQTBB-LLVKDONJSA-N 179.238 2.626 0 40 AFAB O=Cc1ccc(C(F)(F)F)s1 82396812 DIFPFGFTRSMNNU-UHFFFAOYSA-N 180.150 2.579 0 40 AFAB in-vitro CC[C@](C)(O)c1ccc(OC)c(C)c1 95739099 NPLYTDNQYGALSO-LBPRGKRZSA-N 194.274 2.621 0 40 AFAB CC[C@H](C)Sc1snnc1C 1388096 NUQFMCMHBXFRNA-YFKPBYRVSA-N 188.321 2.737 0 40 AFAB CCn1ccc2ccccc21 1603991 QRRKZFCXXBFHSV-UHFFFAOYSA-N 145.205 2.661 0 40 AFAB CCCC[N+]1=C[C@@H]2CCC[C@H](C2)C1 1615101 YQCNOXOIOCSOLL-VXGBXAGGSA-N 180.315 2.690 0 40 AFAB Fc1ccc(-c2ccno2)cc1F 2578083 SAHZBEXDVFZMLO-UHFFFAOYSA-N 181.141 2.620 0 40 AFAB COc1ccc([C@@H](N)C(C)C)cc1C 9245927 GDVXRQXDGGIAKN-LBPRGKRZSA-N 193.290 2.659 0 40 AFAB CCN[C@@H](CC)c1ccccc1 19519563 IFIZHIAVDJBZBY-NSHDSACASA-N 163.264 2.747 0 40 AFAB in-vitro CCC(=O)[C@@H](C)OCc1ccccc1 34122737 DEOOBELFQJXOAE-SNVBAGLBSA-N 192.258 2.571 0 40 AFAB CC(C)C(=O)c1ccc(F)cc1F 34958949 IGINJKLBTZGQJH-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB in-vitro CCO[C@@](F)(C(F)F)C(F)(F)F 71617244 VXHQEVWYYPYALS-BYPYZUCNSA-N 196.090 2.516 0 40 AFAB Oc1c(F)cc(C(F)(F)F)cc1F 91252062 DYSIHTLTKLQXFN-UHFFFAOYSA-N 198.090 2.689 0 40 AFAB CC[C@]1(c2ccccc2)OC[C@H](C)O1 1652159 TXPYLLJXQFPFHZ-JQWIXIFHSA-N 192.258 2.685 0 40 AFAB CCOC(=O)C(CC)(CC)CC 2530735 LXVSPQCOBPFDOO-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB Cc1nc(-c2ccccc2N)cs1 12370834 AJFBHXXQTQAILP-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro CC(=O)c1cccc(-c2cccnc2)c1 38069559 UDAUYQQCKXJZEQ-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB Cc1ccc(Cc2ccccn2)cc1 39298977 KQWOTOQKVKJPBZ-UHFFFAOYSA-N 183.254 2.981 0 40 AFAB CCOC(=N)Cc1cccc(C)c1 43561213 TXTHPBKNXQTDTD-UHFFFAOYSA-N 177.247 2.551 0 40 AFAB C[C@H]1Nc2ccccc2C1(C)C 71606702 IVWSGOOPQGMALJ-MRVPVSSYSA-N 161.248 2.778 0 40 AFAB in-vitro CC(C)Oc1ccc(C=O)c(Cl)c1 83225530 VWYLGMZJXPCPRV-UHFFFAOYSA-N 198.649 2.940 0 40 AFAB CC1(C)CCC[C@H](CN)CC1 83435156 MEFATOUBIOJTIQ-VIFPVBQESA-N 155.285 2.552 0 40 AFAB CC(C)c1ccc(C(=O)O)c(Cl)n1 84324395 JFFDBWXZMOAYBN-UHFFFAOYSA-N 199.637 2.557 0 40 AFAB CCc1cccc(C2([C@H](C)O)CC2)c1 95739175 XHKRMXJIQXTLCY-JTQLQIEISA-N 190.286 2.661 0 40 AFAB CC[C@@H](O)Cc1cc(C)c(C)cc1C 96543537 SERGIJSKBQASAP-CYBMUJFWSA-N 192.302 2.925 0 40 AFAB CC(C)(F)c1ccc(N)s1 242648800 RJAPWNMDYGQMDT-UHFFFAOYSA-N 159.229 2.535 0 40 AFAB CC[C@@H]1CN=C(c2ccccc2)S1 2044929 RXIHXJVTIBTSGE-SNVBAGLBSA-N 191.299 2.959 0 40 AFAB O=C1C[C@H]2CCCc3cccc1c32 5771076 VJGRLMALXXVDDV-SECBINFHSA-N 172.227 2.693 0 40 AFAB in-vitro CC[C@H](C)[C@H](O)c1ccccc1 5925330 XYYQWQIEEXLXDX-ONGXEEELSA-N 164.248 2.766 0 40 AFAB CC1(C)CCC[C@@]12C=NCC2 31739265 MWCXITBJYNLUKW-SNVBAGLBSA-N 151.253 2.657 0 40 AFAB CCC(O)(CC)c1ccccc1OC 32205039 NWOYPGORKVCGPR-UHFFFAOYSA-N 194.274 2.703 0 40 AFAB c1nc2c(s1)CCCCCC2 32206873 CWLNBODXGYKWKE-UHFFFAOYSA-N 167.277 2.802 0 40 AFAB C[C@@H]1Nc2ccccc2C1(C)C 34408164 IVWSGOOPQGMALJ-QMMMGPOBSA-N 161.248 2.778 0 40 AFAB in-vitro CCCN[C@@H](C)C1CCCCC1 34567292 NKPYDKIYCJRIEA-JTQLQIEISA-N 169.312 2.955 0 40 AFAB c1ccc(C2CCCC2)nc1 38890868 WXUPVTVNHHJDGI-UHFFFAOYSA-N 147.221 2.739 0 40 AFAB CCc1ccc([C@](C)(O)C2CC2)cc1 53296650 OBLSLWFVYHTAMD-ZDUSSCGKSA-N 190.286 2.867 0 40 AFAB Cc1ccnc(NC[C@@H]2CC[C@@H]2C)c1 256054088 UWXODMYUDIRJHL-QWRGUYRKSA-N 190.290 2.848 0 40 AFAB CC(C)(C)NC(=O)CCC1CCCC1 505438 BLTMKZRWJPFUFR-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB Cc1ccc(C)n1CCCCCCO 2243872 WUWDKNYFFHTZLF-UHFFFAOYSA-N 195.306 2.658 0 40 AFAB CCCCSc1snnc1C 3125371 YRONGYBXNVFUGN-UHFFFAOYSA-N 188.321 2.739 0 40 AFAB CC(C)COc1ccc(Cl)cc1N 19805167 HDYFZIBCLZCJHO-UHFFFAOYSA-N 199.681 2.957 0 40 AFAB CCCCNCc1ccc(F)c(F)c1 19906920 VHHYOIGQBOCSDX-UHFFFAOYSA-N 199.244 2.855 0 40 AFAB CC(C)[C@H](O)CCc1ccccc1 31361720 XMYCBALIUJOUKD-GFCCVEGCSA-N 178.275 2.636 0 40 AFAB CC(C)C[C@@H]1CCCC(=O)C1 39242334 ZBEUNEVJSXYGNI-VIFPVBQESA-N 154.253 2.792 0 40 AFAB O=C1CCCCCCC12CC2 39630683 YETZKAVEKAPJCJ-UHFFFAOYSA-N 152.237 2.690 0 40 AFAB in-vitro Nc1nc(-c2ccccc2Cl)co1 50266286 LCVLNQQCYQAJTH-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB in-vitro CC1(C)CCC[C@@]2(CCNC2)C1 70684504 JPRJOGGBXFFTHO-LLVKDONJSA-N 167.296 2.566 0 40 AFAB CC1(C)Cc2cc(F)ccc2C1=O 96326969 YLZKDXQYVAKNNL-UHFFFAOYSA-N 178.206 2.591 0 40 AFAB CCCCC(=O)[C@@H]1CCCCC1=O 114046516 PCEVLHJIKVGLJN-VIFPVBQESA-N 182.263 2.505 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@H](CC)N1C 260825865 JOIWYWVSIKQXJA-CABZTGNLSA-N 192.306 2.732 0 40 AFAB CC1=c2c1cc1ccnc2c1 299754587 XCMDEGAFULDVOC-UHFFFAOYSA-N 141.173 1.486 0 40 AFAB CCCCO[C@@H](C)OC[C@@H](C)F 1083807933 DJTVYRVPBTURLY-RKDXNWHRSA-N 178.247 2.524 0 40 AFAB CCCCCCC(C)(C)O 1589675 KBCNUEXDHWDIFX-UHFFFAOYSA-N 144.258 2.728 0 40 AFAB N[C@@H]1CCC[C@H]1CCc1ccccc1 22129974 IHXFUYTXTVDHIK-QWHCGFSZSA-N 189.302 2.747 0 40 AFAB Cc1coc2c1C(=O)CC(C)(C)C2 26438424 UZVHBTHTYIWMGO-UHFFFAOYSA-N 178.231 2.743 0 40 AFAB COc1cccc2nccc(C)c12 38478336 GJEPJSJPOFNPKH-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB Cc1ccc([C@H](C)CCN)c(C)c1 41200096 YRNZZPNQADXAAV-SNVBAGLBSA-N 177.291 2.756 0 40 AFAB Cc1ccc(CC(C)(C)C(=O)O)cc1 41205888 KIYYROCEXSXMIW-UHFFFAOYSA-N 192.258 2.648 0 40 AFAB O=C(O)[C@@H]1CC[C@@H](c2ccccc2)C1 43019514 IWOLSKRVZNXDNU-GHMZBOCLSA-N 190.242 2.655 0 40 AFAB in-vivo Cc1ccc(-c2cc(C)ccn2)nc1 45028431 LKEVBJQKGSHJHZ-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB Clc1ccc(-c2ccco2)nc1 85385163 DOVQTQRQLQYENV-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB CSc1cccc(CC(C)(C)O)c1 95729413 AEBMQJKQHCNQLQ-UHFFFAOYSA-N 196.315 2.722 0 40 AFAB C[C@H]1CCNCC12CCCCC2 95829635 TVLSMDVQXJUDGZ-JTQLQIEISA-N 167.296 2.566 0 40 AFAB in-vitro Cc1cc(NC(C)C)cc(C)c1N 223772571 VLRHLFHLGFJBEA-UHFFFAOYSA-N 178.279 2.706 0 40 AFAB O=C1CCSc2c(F)cccc21 4218883 DLPXAUNBZAYCFB-UHFFFAOYSA-N 182.219 2.504 0 40 AFAB in-vitro CCn1c(C)nc2cc(C)c(C)cc21 5586169 SABOZGICOOTOMZ-UHFFFAOYSA-N 188.274 2.981 0 40 AFAB CC(C)CNc1cccc(F)c1 19920594 LHBRVAHSAPBNSJ-UHFFFAOYSA-N 167.227 2.894 0 40 AFAB Cc1cccc2ccc(O)cc12 39234418 IIMWYPQPDPTIIA-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB C(=C/C1CCNCC1)\c1ccccc1 72207760 IRWMAIFLKOUXOD-VOTSOKGWSA-N 187.286 2.699 0 40 AFAB Cc1cnnc2cc(Cl)ccc12 85398973 AMFCDXVQXBJTMO-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CNC1CC(C)(C)CC(C)(C)C1 90505391 MKNUHZFSHYERMW-UHFFFAOYSA-N 169.312 2.811 0 40 AFAB CCC1(CC)COC(C)(CC)OC1 1652150 ZASJCXFJIWXIKZ-UHFFFAOYSA-N 186.295 2.966 0 40 AFAB CCCC[n+]1ccc2ccccc2c1 1681189 QIPOHFUODFGVHI-UHFFFAOYSA-N 186.278 2.927 0 40 AFAB Cc1ccc(C(C)(C)C)cc1N 36180483 NUAZTGFXIQPWDP-UHFFFAOYSA-N 163.264 2.875 0 40 AFAB CC[C@H](O)c1ccc(C)c(F)c1 37465463 ZZCGKYXNTIQVJM-JTQLQIEISA-N 168.211 2.578 0 40 AFAB CNCC[C@H](C)c1ccccc1C 41200141 SBRVBSRYGSZLGN-NSHDSACASA-N 177.291 2.708 0 40 AFAB O=C(CC1CCCCC1)c1ncco1 43210522 VDPSBYOCTCWSBT-UHFFFAOYSA-N 193.246 2.828 0 40 AFAB CC1=CC[C@H](C)C1(C)C 59247481 GIWLJNMZOKQJPD-QMMMGPOBSA-N 124.227 2.999 0 40 AFAB CN1CC[C@H](c2ccccc2Cl)C1 60313471 IQJLAVTULNFDLE-VIFPVBQESA-N 195.693 2.759 0 40 AFAB CCN1CCC[C@H]1c1cc(C)ccn1 72211178 UGYJPZQYMRAWTG-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB N[C@H]1CCCNc2ccc(Cl)cc21 74240736 WHMMWQSXDZGNEK-VIFPVBQESA-N 196.681 2.546 0 40 AFAB CCCc1ccc2c(c1)C[C@@H](C)N2 78404246 KTYBKWJENIPVAY-SECBINFHSA-N 175.275 2.996 0 40 AFAB Cc1cc(CC(C)(C)O)ccc1Cl 95729172 XINKLSMQHDVICR-UHFFFAOYSA-N 198.693 2.962 0 40 AFAB Fc1ccc2c(c1)NCCCS2 96034422 PGXOPLPDWBIBGG-UHFFFAOYSA-N 183.251 2.733 0 40 AFAB in-vitro Nc1cc(F)cc2cc(Cl)cnc12 98178870 JFMBRXIZJZVGDG-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB COc1cccc(C(F)F)c1 147252475 QDUCJVQXYFRBDP-UHFFFAOYSA-N 158.147 2.633 0 40 AFAB O[C@@H]1CCCC[C@H]1Cc1ccccc1 1640896 OXELMKYUIJQOJR-QWHCGFSZSA-N 190.286 2.780 0 40 AFAB c1ccc(O[C@H]2CCCCO2)cc1 6116017 SHRDVLUJLDYXSO-NSHDSACASA-N 178.231 2.592 0 40 AFAB NC1CCCCCCCCC1 32135361 TXGVDTJWMZUNMP-UHFFFAOYSA-N 155.285 2.838 0 40 AFAB CCOc1ccc2nc(C)oc2c1 33505821 FYCFXXLMUULXIL-UHFFFAOYSA-N 177.203 2.535 0 40 AFAB CC(C)CSc1nc(C(C)C)n[nH]1 58023163 JDUMINRRJXNJPX-UHFFFAOYSA-N 199.323 2.676 0 40 AFAB c1cc2ccc([C@H]3CCCN3)cc2[nH]1 72201557 BRGKIUKSKKBZAJ-LLVKDONJSA-N 186.258 2.592 0 40 AFAB CCNCc1cccc(C)c1OCC 95094830 ROIUWARDNRXXKT-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB Cc1cc(CC(F)(F)F)ccc1O 98044447 TXZNYYCAIHQOPS-UHFFFAOYSA-N 190.164 2.805 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@H](C)N1CC 260825898 ONRKVGRMXWECIJ-UWVGGRQHSA-N 192.306 2.732 0 40 AFAB CC(=O)C(C)(C)CC(C)C 2145265 JULOHJDJZALMKN-UHFFFAOYSA-N 142.242 2.648 0 40 AFAB in-vitro CC[C@H](C)N(N=O)[C@@H](C)CC 4404130 FXKDQKMIRMWEBC-YUMQZZPRSA-N 158.245 2.567 0 40 AFAB CCCOc1ccccc1[C@@H](C)NC 34820679 FVEWLXQIGDVEBF-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB Cc1cc2c(cc1Cl)CCN2 39147685 WOISWFMWUILFBW-UHFFFAOYSA-N 167.639 2.616 0 40 AFAB Fc1cc(F)c(OC(F)F)c(F)c1 47203401 AXFIFHMLFKEWIJ-UHFFFAOYSA-N 198.090 2.705 0 40 AFAB CC[C@H](C)c1nc(C)cc(Cl)n1 51690403 AHLDBLRZNGKNRD-LURJTMIESA-N 184.670 2.952 0 40 AFAB c1ccc2c(NC3CCC3)ncnc2c1 52211559 VPVOFEFTKDAISS-UHFFFAOYSA-N 199.257 2.594 0 40 AFAB CCc1cc(N)cc(C(F)(F)F)c1 59595375 MNBPIOAXSFVBHK-UHFFFAOYSA-N 189.180 2.850 0 40 AFAB CC1(C)Cc2ccc(Cl)cc2[C@@H]1O 59715142 NVRPZCMFLHAHFB-JTQLQIEISA-N 196.677 2.956 0 40 AFAB COc1cccc2c1NCC[C@@H]2C 83963876 VUNLJCWLGKBGBA-QMMMGPOBSA-N 177.247 2.614 0 40 AFAB in-vitro CCSc1ccc(N(C)C)cc1 84918090 ATXCAXQNSVQBBR-UHFFFAOYSA-N 181.304 2.865 0 40 AFAB C[C@@H]1CC[C@H]1COc1cccc(N)c1 252509957 YZCLDGSDGRPMEU-ZJUUUORDSA-N 191.274 2.694 0 40 AFAB Cc1cccc(-c2ccc[nH]2)c1 1706476 CUYOZAIYMLJJQY-UHFFFAOYSA-N 157.216 2.990 0 40 AFAB CC(C)[C@]1(CCN)CCOC(C)(C)C1 4435143 MOPYYUIMYCVIDR-GFCCVEGCSA-N 199.338 2.567 0 40 AFAB CCC[C@H](C)[C@H](O)CCC 5841465 YLTHHPQUTLMNIF-DTWKUNHWSA-N 144.258 2.584 0 40 AFAB N[C@H]1CCCc2c1[nH]c1ccccc21 14987889 QRSCMXFSQFZBMB-JTQLQIEISA-N 186.258 2.504 0 40 AFAB in-vitro CCc1ccc(S)c(OC)c1 35530604 DQQMJUBRSQMHHV-UHFFFAOYSA-N 168.261 2.546 0 40 AFAB C=CC(=O)Nc1ccc(C(C)C)cc1 36334224 UWFOOYAOKYLMKZ-UHFFFAOYSA-N 189.258 2.935 0 40 AFAB NC[C@H]1C[C@H]1c1c(F)cccc1Cl 41210069 AOPLKYAXMZWIOE-RNFRBKRXSA-N 199.656 2.541 0 40 AFAB Fc1cccnc1NC1CCCC1 54700473 ZUTTXVXDZLAENF-UHFFFAOYSA-N 180.226 2.575 0 40 AFAB CC[C@@H](C)C(=O)N(C)C1CCCCC1 58430755 HZBIBTFINCACFH-SNVBAGLBSA-N 197.322 2.824 0 40 AFAB C[C@H](N)[C@@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 106587996 ZBDYDVOVTKTDRB-KKJSVHSVSA-N 179.307 2.550 0 40 AFAB biogenic CC(C)c1ccc2cnc(N)cc2c1 199564827 YETCQOZDSGEYLX-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB Cc1ccc2[nH]ccc2c1F 2243316 FTHQRBRRFDUJBQ-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB Cc1ccc(C)c2c1CCC[C@H]2O 3843426 YTWYQUANGMDUBK-LLVKDONJSA-N 176.259 2.673 0 40 AFAB CC(=O)OC[C@H]1CC[C@H](C)C[C@H]1C 4811361 KLSKYUJILONZTN-IQJOONFLSA-N 184.279 2.622 0 40 AFAB CC(C)(C)c1ccc2c(c1)CCNC2 12481637 VORVPPDFYWENEL-UHFFFAOYSA-N 189.302 2.630 0 40 AFAB in-vitro CC[C@](C)(C(=O)O)c1ccc(F)cc1 34130593 LDLOCBUXFIOXFH-NSHDSACASA-N 196.221 2.578 0 40 AFAB CC(C)(O)CC1=CCCCC1 34540051 YVZUPPSBVNAJOP-UHFFFAOYSA-N 154.253 2.648 0 40 AFAB in-vitro CNC[C@H]1C[C@@H]1c1cc(C)cc(C)c1 54590170 FMMDFZNAQQVFOL-CHWSQXEVSA-N 189.302 2.626 0 40 AFAB CC[C@H](Cc1ccc(C)s1)C(=O)O 62711333 UGJIPIAKLGBYIE-MRVPVSSYSA-N 198.287 2.710 0 40 AFAB Cc1ccc(Oc2cn[nH]c2)cc1C 95095574 ILHGJONQMFBKRY-UHFFFAOYSA-N 188.230 2.819 0 40 AFAB Cc1c(F)cccc1[C@@](C)(O)C1CC1 96543379 HHBPECASFMETMZ-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB Cc1cc(CN)cn1C1CCCCC1 223750001 BHBVNDMJPFJDOA-UHFFFAOYSA-N 192.306 2.760 0 40 AFAB c1ccc(-c2nc(C3CC3)c[nH]2)cc1 257197689 GMNHSRNDLWXEBE-UHFFFAOYSA-N 184.242 2.954 0 40 AFAB Cc1cc(C)c(C)c(CN(C)C)c1C 1632650 BVCQKJIAFBEGAV-UHFFFAOYSA-N 191.318 2.982 0 40 AFAB CCCC[C@@H](N)c1ccccc1 8700233 LQUVVWBTBOYJAU-LLVKDONJSA-N 163.264 2.877 0 40 AFAB in-vitro CCCCN[C@@H](C)[C@H](C)CC 20088107 JBYHEMBDJKKPBU-ZJUUUORDSA-N 157.301 2.811 0 40 AFAB COc1cccc2c1CCC(C)(C)O2 34541142 WVSVAWFNVFRLMN-UHFFFAOYSA-N 192.258 2.799 0 40 AFAB CC(=O)N[C@H](C)c1cccc(Cl)c1 40159810 XDFGWKFEFHPPQO-SSDOTTSWSA-N 197.665 2.537 0 40 AFAB Cc1cc2ccncc2cc1F 40448850 OIYKCANGVQTPQP-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB Cc1cccnc1NC[C@H]1CC[C@@H]1C 256050431 DZVJHWOAAAAPTA-GXSJLCMTSA-N 190.290 2.848 0 40 AFAB C[C@@H](O)CCC1CCCCC1 6036257 ZBLQQRZVKHLRBF-SECBINFHSA-N 156.269 2.728 0 40 AFAB NCc1ccc(-c2ccccc2F)o1 11730413 UEVPMXJKUUJSHB-UHFFFAOYSA-N 191.205 2.544 0 40 AFAB O=C(O)c1ccc2c(c1)CCCCC2 34588117 WBFIRUDKSRDFDW-UHFFFAOYSA-N 190.242 2.654 0 40 AFAB CC[C@H](C)N[C@@H]1CCC[C@H](C)C1 35708335 GOYUMCHHLHUILB-GARJFASQSA-N 169.312 2.953 0 40 AFAB CC[C@@H](C)NCc1cc(F)ccc1F 37228231 KTVQCUMBQVUNQR-MRVPVSSYSA-N 199.244 2.853 0 40 AFAB CCCCc1ncc(C)c(Cl)n1 96529019 MMWHRLUWWQKMAE-UHFFFAOYSA-N 184.670 2.781 0 40 AFAB ClC1=C[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]12 104279505 CQDDJTXBVHUDCG-VBYQPCTPSA-N 190.673 2.973 0 40 AFAB CCCCOC(=O)c1cccc(C)c1 1768483 KECCQYFSODJESB-UHFFFAOYSA-N 192.258 2.952 0 40 AFAB CC(C)CC[C@H](CO)C(C)C 2043763 SFIQHFBITUEIBP-SNVBAGLBSA-N 158.285 2.687 0 40 AFAB O[C@H]1CCCc2ccc(Cl)cc21 19727016 IPHXZGPPFVUBEW-JTQLQIEISA-N 182.650 2.710 0 40 AFAB in-vitro COC(=O)Cc1ccc(C(C)C)cc1 20134226 YPVRHVMAGVVRCI-UHFFFAOYSA-N 192.258 2.526 0 40 AFAB CSCc1cccc(F)c1 39284746 QEBJQIFOGSVZNM-UHFFFAOYSA-N 156.225 2.689 0 40 AFAB CCc1nc2ccccc2n1C1CC1 95883540 MAWZHJVHCANLKN-UHFFFAOYSA-N 186.258 2.934 0 40 AFAB in-vitro FC(F)(F)CC(F)(F)F 2031418 NSGXIBWMJZWTPY-UHFFFAOYSA-N 152.037 2.501 0 40 AFAB Oc1c(Cl)cnc(Cl)c1Cl 16082822 XTVIFVALDYTCLL-UHFFFAOYSA-N 198.436 2.747 0 40 AFAB Oc1cccc(-c2cscn2)c1 57219240 FSDVYBGJPOICOE-UHFFFAOYSA-N 177.228 2.516 0 40 AFAB F/C(Cl)=C/C(F)(F)F 64220326 PNWJILFKWURCIR-OWOJBTEDSA-N 148.486 2.598 0 40 AFAB CN[C@@H](C)/C=C/c1cccc(C)c1 70453136 UYHAVVUZRJIWTM-AEZGRPFRSA-N 175.275 2.616 0 40 AFAB Cc1ccnc([C@H]2CCCCN2C)c1 72211200 HYOZNKATIUIVMV-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CCCSc1ccc(CO)cc1 82616594 RYWYOZGLMRKATO-UHFFFAOYSA-N 182.288 2.681 0 40 AFAB in-vitro Cc1cccc2c(N)cc(=S)[nH]c12 96034611 HEUXZCNVPPDKRX-UHFFFAOYSA-N 190.271 2.788 0 40 AFAB in-vitro CC(C)COC(=O)Nc1ccccc1 1435484 ULLHJKVIRXQCJN-UHFFFAOYSA-N 193.246 2.891 0 40 AFAB C1=CCC2=C(C1)CCC2 2242744 PJEOOBRBALZZSL-UHFFFAOYSA-N 120.195 2.817 0 40 AFAB CCCC(CCC)CC(=O)O 2383217 VSWVHHCWUCZFBB-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB Cc1ccc(-c2ccccc2)[nH]1 3639001 LOLZVJJIBIGCFD-UHFFFAOYSA-N 157.216 2.990 0 40 AFAB Cc1ccc(NCC2CC2)cc1 19737824 UVWDOXBEGQXRKN-UHFFFAOYSA-N 161.248 2.817 0 40 AFAB Oc1ccc2c(c1)Cc1cc(O)ccc1-2 34411124 IIYYRXVPODDRJO-UHFFFAOYSA-N 198.221 2.669 0 40 AFAB Cc1ccc(C(C)(C)CN)c(C)c1 41200084 LRRAOFJWUTWUCN-UHFFFAOYSA-N 177.291 2.540 0 40 AFAB in-vitro CCN[C@H]1CCCCCC[C@H]1OCC 44045645 PKACCBJMYOZDFL-NWDGAFQWSA-N 199.338 2.724 0 40 AFAB CCCC(=O)c1ccc(O)c(C)c1C 71456756 QAYJQHFVNYAJTK-UHFFFAOYSA-N 192.258 2.992 0 40 AFAB CO[C@H](C)c1ccc(OCCF)cc1 72226520 ZWCJTYWGZPTKSH-SECBINFHSA-N 198.237 2.742 0 40 AFAB CCC1CCC([C@H](C)C(=O)O)CC1 86338098 QKHQJFSJZJASQI-IDKOKCKLSA-N 184.279 2.924 0 40 AFAB CCCN[C@@H](C)c1cccc(F)c1 19436369 KLDYMETWUQJURX-VIFPVBQESA-N 181.254 2.886 0 40 AFAB Cc1ncc(-c2ccccc2N)s1 43224375 UCEIQXPTBWULMK-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB COc1cccc(-c2ccsc2)n1 45028396 WVHFUUUDQZFCHT-UHFFFAOYSA-N 191.255 2.819 0 40 AFAB CN[C@@H](C)/C=C/c1ccc(F)cc1F 70452782 QVRNMULLXFCZJL-RTMURIBGSA-N 197.228 2.586 0 40 AFAB CCCN1CCC[C@H]1c1ccccn1 72210977 KGFAZKQCRWIDTR-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB CC1(C)CCC([C@@H](F)C(=O)O)CC1 88157517 SEEDYNYLMJFWRV-MRVPVSSYSA-N 188.242 2.626 0 40 AFAB Nc1ccc(C2CC2)c(Cl)c1 149109352 CPYMIPAOYNLSBP-UHFFFAOYSA-N 167.639 2.800 0 40 AFAB in-vitro C[C@H](Oc1ccc(Cl)cc1)[C@H]1CO1 256054830 XZGDUJARPWKSAW-OIBJUYFYSA-N 198.649 2.506 0 40 AFAB Cc1ccccc1N1CCCCC1 1656265 OGLZSMPGMUDNKR-UHFFFAOYSA-N 175.275 2.985 0 40 AFAB CCC[C@](C)(O)[C@H](C)CC 1680831 WCSZCJDKUMYJMA-BDAKNGLRSA-N 144.258 2.584 0 40 AFAB O=C(Nc1cccc(F)c1)C1CCC1 12976307 HTGRWERZFXHPTI-UHFFFAOYSA-N 193.221 2.564 0 40 AFAB COc1cccc(-c2ccccn2)c1 15441411 SDVYSLSOAMJTPL-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB CC[C@H](C)[C@@H](C)NCc1ccco1 20084075 XQEGZTXLSXXLCF-VHSXEESVSA-N 181.279 2.804 0 40 AFAB O=Cc1cc2c(cn1)[nH]c1ccccc12 26028893 ZDTJJKXTKRTAIU-UHFFFAOYSA-N 196.209 2.529 0 40 AFAB CCCC[C@H](C)C[C@H](C)C(=O)O 39074517 BBRLCIVWEAHSPK-IUCAKERBSA-N 172.268 2.924 0 40 AFAB CC(=O)c1ccccc1-c1ccncc1 40231669 RUBMRMNNGFSEKY-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB O=C(c1ccc(O)c(Cl)c1)C1CC1 41207433 AHVOKCPGWVMVTE-UHFFFAOYSA-N 196.633 2.638 0 40 AFAB c1ccc(NC[C@H]2CCCOC2)cc1 54768783 YXKIYOGJAHBDLK-LLVKDONJSA-N 191.274 2.525 0 40 AFAB CC(C)CCCCNC[C@@H]1CCCO1 72221208 QDVRTFJDWOGMRG-LBPRGKRZSA-N 199.338 2.581 0 40 AFAB [C-]#[N+]c1ccc(F)c(F)c1 100206062 KZKUMQOOFNQDBL-UHFFFAOYSA-N 139.104 2.516 0 40 AFAB CCCC(C)(CO)CCC 1736727 VEOIPGBMBGMJFG-UHFFFAOYSA-N 144.258 2.585 0 40 AFAB in-vitro CCCC[C@H](CC)[C@@H](O)CC 5225500 VXSHGJKAEKIELL-UWVGGRQHSA-N 158.285 2.974 0 40 AFAB Cc1cc(OC(C)C)c(C)cc1N 9239614 FHSXMONQBJZARM-UHFFFAOYSA-N 179.263 2.673 0 40 AFAB CCSc1cc(OC)ccc1OC 21988696 NOJIAOYXQOQUSJ-UHFFFAOYSA-N 198.287 2.816 0 40 AFAB CCc1cc(Cl)nc(C2CC2)n1 36755684 CBJFRGLAFWRANJ-UHFFFAOYSA-N 182.654 2.570 0 40 AFAB CCC[C@](C)(O)c1cccc(F)c1 37379443 JOYMFYMMTZRQEM-NSHDSACASA-N 182.238 2.833 0 40 AFAB C[C@H](c1ccccc1)[C@H]1CCCNC1 72208089 ZSHYKPWOOMTGRX-YPMHNXCESA-N 189.302 2.790 0 40 AFAB N[C@H]1CC=C(c2ccc(F)cc2)CC1 95218383 IVMGXSYYGUULSR-LBPRGKRZSA-N 191.249 2.720 0 40 AFAB in-vitro CCc1ccc(C2([C@H](C)O)CC2)cc1 95739154 QOECMSDEQQMFNH-JTQLQIEISA-N 190.286 2.661 0 40 AFAB O[C@H]1CC[C@@]23CCCC[C@@]2(CC3)C1 104281917 GKVCHKMWBWGAAV-QJPTWQEYSA-N 180.291 2.872 0 40 AFAB C[C@@H]1CC[C@H]1COc1ccccn1 256050377 DUNODFMDNVVXMG-ZJUUUORDSA-N 177.247 2.507 0 40 AFAB CC(C)CC=C1C[C@@H]2CC[C@H](C1)N2 306378908 NPTLRBAKBIWSGI-TXEJJXNPSA-N 179.307 2.873 0 40 AFAB CC12CCCC(C(=O)O)(CCC1)C2 136296 YIKIESMRPJSYAY-UHFFFAOYSA-N 182.263 2.822 0 40 AFAB in-vitro CCCC[C@H](CC)C[C@@H](C)O 2508071 GVKBTEISGUWZEJ-ZJUUUORDSA-N 158.285 2.974 0 40 AFAB CN[C@@H](C)c1nc2ccccc2s1 4206577 DHWUMSIEDZZPHJ-ZETCQYMHSA-N 192.287 2.577 0 40 AFAB in-vitro CC1=C(C)[C@H](C)CC1 8100912 YNEQKUWRFVQFPF-ZCFIWIBFSA-N 110.200 2.753 0 40 AFAB CCO/C1=N/CCCCCCC1 17105962 NFCWIFNCTDHOLL-ZHACJKMWSA-N 169.268 2.776 0 40 AFAB O=Cc1c(Cl)oc2ccccc12 20216418 RHMCNPQUJWYBDR-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB in-vitro CCCCCc1cccnc1 37866093 WPFPTAWUHHGUDQ-UHFFFAOYSA-N 149.237 2.814 0 40 AFAB endogenous,in-man CCCCC[C@@H](C(=O)O)C(C)C 41066737 FAVDADINLFSWCI-SECBINFHSA-N 172.268 2.924 0 40 AFAB in-vitro Cc1cc(C(F)(F)F)cc(S)n1 43179114 KYYULPWLWVEAPB-UHFFFAOYSA-N 193.193 2.698 0 40 AFAB Oc1ccc(OCC2CCC2)cc1 72210058 KTGRZSIXGPBPIC-UHFFFAOYSA-N 178.231 2.571 0 40 AFAB c1cn(CC2CCC2)nc1C1CC1 96509192 NFTBPECLFLSOJB-UHFFFAOYSA-N 176.263 2.561 0 40 AFAB Cc1cncc(Oc2ccccc2)n1 141630195 GHBUMYZKFIJAPH-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB Cc1cc([C@@H]2CCC[C@H]2O)ccc1F 4255965 DUXWGKMGMZNGJI-CMPLNLGQSA-N 194.249 2.763 0 40 AFAB N[C@H]1CCCc2ccc(Cl)cc21 8699638 JKGNIZNLBBLURY-JTQLQIEISA-N 181.666 2.676 0 40 AFAB O=C1CC[C@@H](c2ccc(F)cc2)C1 32007080 UKFKGEOPZKWZEU-SECBINFHSA-N 178.206 2.662 0 40 AFAB in-vitro CC1(C)CCC/C(=C\CO)C1 33985142 SHYLMMBHTKLAJS-WEVVVXLNSA-N 154.253 2.505 0 40 AFAB CC(C)(C)[C@H]1CCC(=O)[C@@H](F)C1 36466530 FDEQGSUXDUOCAO-YUMQZZPRSA-N 172.243 2.740 0 40 AFAB Cc1ccc2cc(F)c(F)cc2n1 62566842 YWMOOBWNYVFLKH-UHFFFAOYSA-N 179.169 2.821 0 40 AFAB FC(F)Oc1ccc2cc[nH]c2c1 85210550 GLMKRIMDLCUPLU-UHFFFAOYSA-N 183.157 2.769 0 40 AFAB Oc1cc(Cl)cc2ncccc12 95093474 ZYSAHYWXWBPGRT-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB Cc1cc(Cl)ccc1C[C@@H](C)O 96543434 VBXIAIJIELNHHD-MRVPVSSYSA-N 184.666 2.572 0 40 AFAB Clc1cccnc1OC1CCC1 97758337 JLHCDJVUNYYUDY-UHFFFAOYSA-N 183.638 2.666 0 40 AFAB C[C@@]1(O)C[C@@H]2CC[C@@H]1c1ccccc12 101037160 KMLSZFNJMNQIJO-ZWKOPEQDSA-N 188.270 2.802 0 40 AFAB F/C(=C/Cl)C(F)(F)F 113046584 GDPWRLVSJWKGPJ-OWOJBTEDSA-N 148.486 2.598 0 40 AFAB CCCCNc1cn(CCC)nc1C 256051282 INHYCODQVRZUOZ-UHFFFAOYSA-N 195.310 2.814 0 40 AFAB CC(C)c1nccc(NC2CCC2)n1 306472070 SNGQOIUONVTINR-UHFFFAOYSA-N 191.278 2.564 0 40 AFAB Cc1cn(C(C)C)nc1C(F)(F)F 152403 OXTAAXVCDQASCZ-UHFFFAOYSA-N 192.184 2.791 0 40 AFAB CCCC(=O)C(F)(F)C(F)(F)F 1675533 UOJGCHPCUKULKE-UHFFFAOYSA-N 190.111 2.553 0 40 AFAB CCCC[C@@H](CCC)C(=O)O 2005686 HWXRWNDOEKHFTL-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB in-vitro Cc1cc(C)c([C@@H](C)N)c(C)c1 3645604 LVIICDKJNNIEQG-SNVBAGLBSA-N 163.264 2.632 0 40 AFAB CC[C@@H](C)[C@H]1CC[C@H](O)C[C@@H]1C 4404266 DHABNXHDJUVRGL-VPOLOUISSA-N 170.296 2.830 0 40 AFAB O=C(O)/C=C\c1ccc2ccccc2c1 12358805 KWGPBDBAAXYWOJ-VURMDHGXSA-N 198.221 2.938 0 40 AFAB Oc1cccc(/C=C/c2ccncc2)c1 13284102 FIPNDRODDFDFAS-SNAWJCMRSA-N 197.237 2.958 0 40 AFAB Cc1ccc(Cl)c2sc(=O)[nH]c12 14985065 RZOPITBRNLGZKV-UHFFFAOYSA-N 199.662 2.551 0 40 AFAB CC(=O)CCC1CCCCC1 37479122 IRQGFFDNBUXBLR-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB in-vitro COc1cccc2c(Cl)nccc12 42379404 DVHOIKSDQCZHOV-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB in-vitro Cc1cc2oc(N)nc2c(C)c1Cl 52066092 QLEGPUJHPMJYGB-UHFFFAOYSA-N 196.637 2.680 0 40 AFAB N[C@H](c1cc2ccccc2o1)C1CC1 62152052 TYOXHAPCASBZJK-LBPRGKRZSA-N 187.242 2.843 0 40 AFAB in-vitro Clc1cnc2nc(Cl)oc2c1 83255224 UXHZPPFUUBFDIP-UHFFFAOYSA-N 189.001 2.530 0 40 AFAB CCCCN(C)c1ccnc(Cl)c1 84744356 RPCPLFLWFJFAPQ-UHFFFAOYSA-N 198.697 2.971 0 40 AFAB C[C@H]1CCc2cc3c(c(N)c21)CCC3 2088617616 HBBNHRSLGOLCPS-QMMMGPOBSA-N 187.286 2.807 0 40 AFAB CC[C@H](C(=O)OC)C1CCCCC1 2036575 RCYYXYWVLKXHNT-JTQLQIEISA-N 184.279 2.766 0 40 AFAB CC(C)(C)C(=O)Nc1ccccc1F 2571625 MFBOBCLYQSWHNT-UHFFFAOYSA-N 195.237 2.810 0 40 AFAB CC(C)COc1ccccc1[C@H](C)N 22220433 ZZDNJHCEKZHJPI-JTQLQIEISA-N 193.290 2.741 0 40 AFAB CCc1ccc(CC)c(C=O)c1 59657075 WEPOLUVBIAQQNG-UHFFFAOYSA-N 162.232 2.624 0 40 AFAB CCCCOCc1ccc(C=O)cc1 95738639 JZDFJCFCNHPQQC-UHFFFAOYSA-N 192.258 2.816 0 40 AFAB CC[C@@](C)(O)c1ccc(C)cc1 1679961 OSMIIEJACABGAC-LLVKDONJSA-N 164.248 2.613 0 40 AFAB CC(=O)O[C@@H](C)c1ccc(Cl)cc1 6437376 KQFZVTRQXBBBQF-ZETCQYMHSA-N 198.649 2.964 0 40 AFAB CCCCCCC1N(C)CCCN1C 19319393 GJYWPUAVRKLSJX-UHFFFAOYSA-N 198.354 2.550 0 40 AFAB CC(C)C[C@@H]1CCCC[C@@H]1O 22017939 IKYSUHQDDSDEHS-UWVGGRQHSA-N 156.269 2.584 0 40 AFAB C=CC(=O)Nc1ccc(F)c(Cl)c1 36334300 AKKPOFLHKDFKGJ-UHFFFAOYSA-N 199.612 2.604 0 40 AFAB CC(C)C12CCC(N)(CC1)CC2 39104154 XKAKAAUBUUQHIP-UHFFFAOYSA-N 167.296 2.694 0 40 AFAB N[C@H](CC1CC1)c1ccc(F)cc1 49729220 VPJZNTCBXCDHFF-LLVKDONJSA-N 179.238 2.626 0 40 AFAB Cc1ccc(C2CC2)cc1 66314838 OHSOXYBIKPSCSK-UHFFFAOYSA-N 132.206 2.872 0 40 AFAB C[C@@H]1COc2cc(Cl)ccc2N1 84767891 FAJYAMFPPKLZNG-ZCFIWIBFSA-N 183.638 2.533 0 40 AFAB Cc1ccc2cc(F)cc(C)c2n1 85399652 TXUUZDNSVUCWGO-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB Cc1c(Cl)ccc2nc(N)sc12 238468141 CTTYBZCIHYWOAM-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB CCC[C@](C)(CC)NC(=O)OCC 1704238 FXVHZHGAYVEONZ-JTQLQIEISA-N 187.283 2.701 0 40 AFAB Cc1cc(F)c2[nH]ccc2c1 39088358 AORDVAXRGDICNT-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB C[C@@H]1CCCNc2ccccc21 59594005 IMVHEPOFTIRWHU-SECBINFHSA-N 161.248 2.996 0 40 AFAB in-vitro Cc1cnc(NCc2ccco2)s1 62716569 AVXPMCLXNVJIGS-UHFFFAOYSA-N 194.259 2.657 0 40 AFAB CCCN1CCC[C@@H]1c1ccoc1 72221600 PWGMCRGMQIXHND-LLVKDONJSA-N 179.263 2.827 0 40 AFAB CC(C)=C1[C@@H]2CC[C@@H]1[C@H]1COC[C@H]21 103891635 CPHFPBJPNBJGCY-GWOFURMSSA-N 178.275 2.625 0 40 AFAB CC/C=C(/CCC)[C@@H](CC)C(N)=O 1710308 UTKNHQWQZYLCNM-UJICNMFASA-N 183.295 2.634 0 40 AFAB COc1ccc(C(C)C)cc1C(=O)O 4028862 CFFMTKRMOKYESO-UHFFFAOYSA-N 194.230 2.517 0 40 AFAB biogenic Cc1ccccc1-c1ncccc1N 4244130 YAHNMCNAPXJBPF-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Cc1ccc(F)c2cc[nH]c12 14985841 HQIRUGMHWJZMJJ-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro C/C=C\SCCC 34075373 RKVNNVDQIVWRNA-HYXAFXHYSA-N 116.229 2.663 0 40 AFAB CC(C)c1ccc(F)c(N)c1 39103206 QWYOGCVSPQTKPM-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB C[C@@H](N)c1ccc(F)c2ccccc12 69900595 MVNSJXXBMVYRCM-MRVPVSSYSA-N 189.233 2.999 0 40 AFAB in-vitro Fc1cc(F)c2c(c1)C=CC2 71259689 PKPUVFZVZHJBNW-UHFFFAOYSA-N 152.143 2.534 0 40 AFAB CC(C)c1ccc([S@@](C)(=N)=O)cc1 88462798 OAGORAXGJPPUIZ-ZDUSSCGKSA-N 197.303 2.845 0 40 AFAB C[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C(=O)O)C2 108359245 FMKMKFNTVVWXLE-VAOFZXAKSA-N 182.263 2.533 0 40 AFAB CSc1ccccc1[Si](C)(C)C 199056922 GJTVXXPODYCISA-UHFFFAOYSA-N 196.391 2.954 0 40 AFAB CC[C@H](C)C(=O)Nc1ccccc1C 365308 GVXMROJPEJNCET-VIFPVBQESA-N 191.274 2.980 0 40 AFAB CC1=CC(=O)Nc2ccccc2S1 1707235 XMCREDZXYDRQBF-UHFFFAOYSA-N 191.255 2.635 0 40 AFAB Nc1ccc2oc3c(c2c1)CCCC3 4272161 HCNLIGSQZDOOGG-UHFFFAOYSA-N 187.242 2.894 0 40 AFAB in-vitro CCc1ccc(O)c2c1[C@H](C)CC2=O 20283954 LRPHEGCBKXMDQU-SSDOTTSWSA-N 190.242 2.645 0 40 AFAB CCC[C@H](O)c1cc(C)ccc1OC 32008961 GNJIHTZAZNUCFF-NSHDSACASA-N 194.274 2.837 0 40 AFAB CC(C)Oc1ccccc1[C@H](C)O 34143758 SQIRSCVITFKGIX-VIFPVBQESA-N 180.247 2.527 0 40 AFAB CS[C@H](C)C(=O)c1ccccc1 38064030 AVUUKRQVJGLPCY-MRVPVSSYSA-N 180.272 2.621 0 40 AFAB O[C@H](c1ccccc1Cl)C1CC1 38078430 FGYTUOCVTSDNAK-JTQLQIEISA-N 182.650 2.783 0 40 AFAB CCOC(OCC)C(CC)CC 43503278 CADUKBFOYHURNS-UHFFFAOYSA-N 174.284 2.822 0 40 AFAB N#C[C@@H]1Cc2ccc(Cl)cc21 59496058 OSUBMAGRXFFKRG-ZETCQYMHSA-N 163.607 2.503 0 40 AFAB O=C(O)c1coc(-c2ccccc2)c1 74278392 IYPSAALPNWTQEZ-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB Cc1nnc(OC2CCCCC2)s1 585652519 OYDOKKFNJTYJEN-UHFFFAOYSA-N 198.291 2.558 0 40 AFAB C1=CC2CC1C1C2C2C3C=CC(C3)C12 1723228 KPBWFFSGJYAHSX-UHFFFAOYSA-N 184.282 2.877 0 40 AFAB CC[C@@H](O)Cc1ccc(Cl)cc1 2042062 DJUHTKQPVMDXCE-SNVBAGLBSA-N 184.666 2.653 0 40 AFAB O[C@@H]1CCCc2c1[nH]c1ccccc21 3132362 GXUZLXNKCOCTLH-LLVKDONJSA-N 187.242 2.538 0 40 AFAB Cc1cccc2c1SCCC2=O 4991221 AEEOBLVGMJPRAB-UHFFFAOYSA-N 178.256 2.674 0 40 AFAB CC1(C)CCC(c2cccs2)=[N+]1[O-] 5705831 HZVJYTVBXLVCJP-UHFFFAOYSA-N 195.287 2.620 0 40 AFAB Cc1ccc([C@@H](N)C(C)C)c(C)c1 19971361 IHRSMIIGKOIKJE-LBPRGKRZSA-N 177.291 2.959 0 40 AFAB CCCNCc1ccc(F)c(C)c1 37982966 CWXXCLOZPYWBJT-UHFFFAOYSA-N 181.254 2.634 0 40 AFAB CC(C)c1ccccc1O[C@H](C)CO 41206776 APKWGZHYQOFVOB-SNVBAGLBSA-N 194.274 2.570 0 40 AFAB C[C@@H]1CC[C@H](c2ccccc2)NC1 70710130 IWCFBBFSWZZNCW-ZYHUDNBSSA-N 175.275 2.747 0 40 AFAB in-vitro CC(C)Nc1noc2cccc(F)c12 72208999 HRWZPWZTIGMWGX-UHFFFAOYSA-N 194.209 2.787 0 40 AFAB Nc1cc(Cl)c(Cl)nc1Cl 91301666 RDKOFPGNUGKUPE-UHFFFAOYSA-N 197.452 2.624 0 40 AFAB CCc1ccccc1C1([C@H](C)O)CC1 95739133 CVCMJKOTEFRLLU-JTQLQIEISA-N 190.286 2.661 0 40 AFAB CN(N=O)[C@]1(C)[C@@H]2CC[C@H](C2)C1(C)C 104332010 MSNSSDDNCMTVLF-FXPVBKGRSA-N 196.294 2.814 0 40 AFAB CC(C)N(Cc1cccnc1)C(C)C 197373126 OFCMWPDJBKLDHH-UHFFFAOYSA-N 192.306 2.700 0 40 AFAB CCc1ccc2nccc(C=O)c2c1 1526855 ZESZYNYUHFYVFF-UHFFFAOYSA-N 185.226 2.610 0 40 AFAB CCc1ccccc1SC(C)=O 1698682 SLVAAKBEZYSRJE-UHFFFAOYSA-N 180.272 2.888 0 40 AFAB Nc1ccccc1SCC(F)F 12396496 VZHWRRAXKXTCLU-UHFFFAOYSA-N 189.230 2.626 0 40 AFAB NC/C(=C\F)CCc1ccc(F)cc1 34095878 VXLBSYHAEKDUSU-YFHOEESVSA-N 197.228 2.570 0 40 AFAB CC[C@H](O)c1ccc(C)cc1C 36156212 CYQOCEDBJWGLAP-NSHDSACASA-N 164.248 2.747 0 40 AFAB CC(C)C[C@@H](N)c1cccc(F)c1 37466115 MTZBSWZXWHGDDQ-LLVKDONJSA-N 181.254 2.872 0 40 AFAB O=C1[C@H]2CCCCC[C@@H]1CC2 44082668 ADKYDFHEEOWNNR-DTORHVGOSA-N 152.237 2.546 0 40 AFAB CCCc1nc2ccc(OC)cc2[nH]1 59100154 BABJRMYHPTWXDG-UHFFFAOYSA-N 190.246 2.524 0 40 AFAB COc1cc(C(C)C)c(N)cc1C 72233248 ZNKGWXPFIUAZJC-UHFFFAOYSA-N 179.263 2.709 0 40 AFAB CCC[C@H](O)c1ccc(COC)cc1 83969700 LKTKOXMPDNSYQQ-LBPRGKRZSA-N 194.274 2.667 0 40 AFAB CC[C@@H](C)[C@@H]1N=C(C)[C@@H](C)S1 100048382 FLBOQJFNAYJWIA-FTLITQJKSA-N 171.309 2.955 0 40 AFAB Cc1cc(Cl)c(C)cc1O 1690025 MMRJLQJSFOSVAM-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB CC(C)NC/C=C/c1ccccc1 10435864 QBCVISFRWLCGCZ-RMKNXTFCSA-N 175.275 2.698 0 40 AFAB Cc1cc(C(=O)C2CC2)ccc1F 11628494 BFVZXCYLWBLSER-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB in-vitro c1cc(-c2ccc3c(c2)CCN3)ccn1 19722024 DAQYEMLWVIQCRV-UHFFFAOYSA-N 196.253 2.717 0 40 AFAB NC[C@H]1C[C@@H]1c1c(F)cccc1Cl 41210071 AOPLKYAXMZWIOE-RQJHMYQMSA-N 199.656 2.541 0 40 AFAB C[C@@H]1CCCC[C@H]1NC1CCC1 44480103 QJDFRXZIRCETFA-MWLCHTKSSA-N 167.296 2.707 0 40 AFAB C[C@H](O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 62713949 PUYAOPRTMYNHAD-BKDNQFJXSA-N 196.677 2.824 0 40 AFAB CCC(F)(F)C(C)(F)F 77011778 LSYCWZUYEFVYIB-UHFFFAOYSA-N 144.111 2.687 0 40 AFAB CCc1cc2c(=S)nc[nH]c2s1 188924 CCIKQTPISUSOEB-UHFFFAOYSA-N 196.300 2.916 0 40 AFAB CC(C)Oc1ccc(F)cc1F 2545249 RDWSBXDGVXNFSJ-UHFFFAOYSA-N 172.174 2.752 0 40 AFAB in-vitro C=CS[C@H]1CCC=CO1 5377590 BUDWOLNOWHAADS-ZETCQYMHSA-N 142.223 2.513 0 40 AFAB COc1cccc(NC(C)C)c1 19772158 ZZUXLTWVONQPEI-UHFFFAOYSA-N 165.236 2.516 0 40 AFAB in-vitro CC(C)CNCCCc1ccccc1 20036830 XUHQVMSAXOWBEL-UHFFFAOYSA-N 191.318 2.865 0 40 AFAB CCC(C)(C)NC(=O)C1CCCCC1 32666440 PLWCHSHKLZZZRJ-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB CC[C@H]1CCc2ccccc2N1 34266423 KBEJREJHQMPXJD-JTQLQIEISA-N 161.248 2.823 0 40 AFAB in-vitro COc1ccc(Br)s1 34616406 KQPQXZDIPWYWJO-UHFFFAOYSA-N 193.065 2.519 0 40 AFAB in-vitro Cc1ccc(C(C)C)c(C(=O)O)c1 62718909 QBKDXLCGQACZKB-UHFFFAOYSA-N 178.231 2.817 0 40 AFAB Cc1noc(C)c1-c1ccc(O)cc1 65339917 KETDAHHUUHZPRG-UHFFFAOYSA-N 189.214 2.664 0 40 AFAB in-vitro C[C@H]1CNCC[C@@H]1C1CCCCC1 86192318 ZNCUZJXQUAQYMK-JQWIXIFHSA-N 181.323 2.812 0 40 AFAB COc1cc(Cl)cc(C(C)(C)N)c1 106877601 YQHZIKUPRUNWAK-UHFFFAOYSA-N 199.681 2.542 0 40 AFAB Cc1cccc(CC2CCNCC2)c1 2545005 RIMFOUPCWRHPHG-UHFFFAOYSA-N 189.302 2.537 0 40 AFAB CCN[C@H]1CCCc2ccccc21 5650454 YCQQIGNKPQHCNT-LBPRGKRZSA-N 175.275 2.674 0 40 AFAB CC[C@@H](CC(C)=O)c1ccco1 22113316 FRAVHBFYZBSRBG-VIFPVBQESA-N 166.220 2.752 0 40 AFAB CC[C@H](CC(=O)OC)c1ccccc1 32144915 DYQMBZWQOFZUJJ-SNVBAGLBSA-N 192.258 2.743 0 40 AFAB FC1C2=CC=CC=C1C=CC=C2 68568422 ZQBWKMKPICPJHK-UHFFFAOYSA-N 160.191 2.873 0 40 AFAB CCOCc1ccc2cc[nH]c2c1 85223504 NYTQPHXLWZWBKK-UHFFFAOYSA-N 175.231 2.704 0 40 AFAB Cc1cc(O)cc2ccccc12 100258244 RIOSCUNPEBJRRM-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB Cc1cc(Cl)nc2ccc(N)cc12 138376430 JBTRMRJZSPSSHU-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB C[C@@H]1CCO[C@@](C)(c2cccs2)O1 1663812 OMTFODLVSOMXDU-PSASIEDQSA-N 198.287 2.746 0 40 AFAB CC[C@]1(C)O[C@H](C)CC(C)(C)O1 1696978 KBLNPGQGBUFFKV-PSASIEDQSA-N 172.268 2.717 0 40 AFAB CCCC[C@H](O)C(F)(Cl)Cl 2047899 AEUQAFIOUWACSQ-YFKPBYRVSA-N 189.057 2.638 0 40 AFAB Cc1c(N)cccc1N1CCCCC1 4245263 WWOCROPCEZGXAL-UHFFFAOYSA-N 190.290 2.568 0 40 AFAB CC[C@]1(c2ccccc2)CCN(C)C1 4962478 YVHFYSBKJPZKDY-ZDUSSCGKSA-N 189.302 2.670 0 40 AFAB C[C@H](NO)c1ccc2ccccc2c1 6744139 FXXGFKZGWPEIDO-VIFPVBQESA-N 187.242 2.880 0 40 AFAB in-vitro CCC[C@@H](N)c1ccc(F)cc1 19414637 ZIQUQHBBALXDFL-SNVBAGLBSA-N 167.227 2.626 0 40 AFAB CC(C)C[C@H](N)c1cccs1 19842102 PGVBRDBJESXVRL-QMMMGPOBSA-N 169.293 2.794 0 40 AFAB CC(C)C[C@@H]1CCCC[C@@H]1N 22129946 BERGTQGYSVHLAW-UWVGGRQHSA-N 155.285 2.550 0 40 AFAB Cc1cc(C)cc(CCCC(=O)O)c1 70054512 AVUTWCTYMALLFS-UHFFFAOYSA-N 192.258 2.711 0 40 AFAB C[C@]1(c2ccccc2Cl)C[C@H]1CO 70453412 HYFGZXTUVRTALA-KWQFWETISA-N 196.677 2.610 0 40 AFAB CCC[C@@H](OC)c1ccc(N)cc1 72220300 KJEITHPTHUICBW-LLVKDONJSA-N 179.263 2.756 0 40 AFAB CCOc1cc(F)cc(C(=O)CC)c1 95739958 RIGYJZUIAOPSRV-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CCc1cc(Cl)c2[nH]cnc2c1 216733030 GJIPTKCELLELPJ-UHFFFAOYSA-N 180.638 2.779 0 40 AFAB C[C@H]1CC[C@H]1COc1cccc(N)c1 252509955 YZCLDGSDGRPMEU-UWVGGRQHSA-N 191.274 2.694 0 40 AFAB CCC12CCC(NC(C)=O)(CC1)CC2 851849 NBNXJPLMSSXWQA-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB C=C(Br)C(F)=C(F)F 2555161 IUVSTEPMNJNMCY-UHFFFAOYSA-N 186.958 2.973 0 40 AFAB C[C@H]1CCC[C@@H](c2ccccc2)N1 39289576 JYJBTYOECUQNLE-JQWIXIFHSA-N 175.275 2.890 0 40 AFAB F/C(Cl)=C(/F)C(F)(F)F 71613632 NJLPMHLSZDVUMV-OWOJBTEDSA-N 166.476 2.896 0 40 AFAB C[C@@H]1CNc2ccccc2SC1 83255185 YDWJUYRJRJCEBC-MRVPVSSYSA-N 179.288 2.840 0 40 AFAB CC1(C)CCC[C@@H](CN)CC1 83435157 MEFATOUBIOJTIQ-SECBINFHSA-N 155.285 2.552 0 40 AFAB Cc1ccc([C@@](C)(O)C2CC2)s1 84006855 USPZVKFKHJWVTO-JTQLQIEISA-N 182.288 2.674 0 40 AFAB Cc1cccc(NC2=NCCS2)c1 4619751 JHSCWJJDCLNPBP-UHFFFAOYSA-N 192.287 2.510 0 40 AFAB CC(C)C[C@H]1[C@H](C(C)C)C=NN1C 4946291 FHKJYAJGGMKGLW-QWRGUYRKSA-N 182.311 2.605 0 40 AFAB COc1cc(C)c(Cl)c(C)c1N 36199657 NIRNGCSJTWLYGT-UHFFFAOYSA-N 185.654 2.548 0 40 AFAB CNc1cc(F)cc(Cl)c1 36533395 KIOOGPMCBALVER-UHFFFAOYSA-N 159.591 2.521 0 40 AFAB CN[C@H](c1ccccc1C)C(C)C 37468297 LBDFWZDQEYNLGK-LBPRGKRZSA-N 177.291 2.912 0 40 AFAB in-vitro CSCC(=O)c1ccc(C)cc1C 38064000 JSCATHLFUYGARU-UHFFFAOYSA-N 194.299 2.849 0 40 AFAB NC1(C(F)(F)F)CCCCCC1 57219086 KIGQQSJOZKCYTP-UHFFFAOYSA-N 181.201 2.600 0 40 AFAB CCCC[C@@H](CC)[C@@H]1OC[C@H](C)O1 4124559 LCLAMHROTUWUDE-HBNTYKKESA-N 186.295 2.964 0 40 AFAB O=N/C(=C1/C=CC=CN1)c1ccccc1 4529407 WBSIGZZXFQOEJK-QXMHVHEDSA-N 198.225 2.795 0 40 AFAB CCC[C@@H]1OCC(C)(C)[C@@H](C)O1 4803745 PGGPGJZFNBSTKO-RKDXNWHRSA-N 172.268 2.574 0 40 AFAB Cc1cccn1-c1ccccc1 5615663 WWXBHJICFDGVQR-UHFFFAOYSA-N 157.216 2.786 0 40 AFAB CC[C@@H](C)C(=O)N1CCCC[C@H]1CC 5663985 LWPPVVLUTFDKBF-GHMZBOCLSA-N 197.322 2.824 0 40 AFAB Cc1cc(C)cc([C@@H]2CCC[C@H]2O)c1 15440823 RTFUOQYIAKJGKU-QWHCGFSZSA-N 190.286 2.932 0 40 AFAB CCNc1ncccc1C(F)(F)F 19994103 YKQZGLSMKWFKPX-UHFFFAOYSA-N 190.168 2.532 0 40 AFAB C[C@H](N)[C@@H]1C[C@@H]1c1ccccc1Cl 20391897 UKRJLUKQGRFAPQ-UJNFCWOMSA-N 195.693 2.791 0 40 AFAB c1ccc2c(c1)CCCCCN2 33835295 VTIJFGNTDHLPLT-UHFFFAOYSA-N 161.248 2.825 0 40 AFAB in-vitro Cc1ccc([C@@H](C)CCN)c(C)c1 41200093 YRNZZPNQADXAAV-JTQLQIEISA-N 177.291 2.756 0 40 AFAB CC(C)(C)COc1ccc(F)cc1N 41209105 DGALYJSYJDXCGZ-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB C1=C[C@@H]2c3ccccc3N[C@@H]2CC1 59651408 KZMXLSSGYPWVTP-ZYHUDNBSSA-N 171.243 2.914 0 40 AFAB CO[C@@H](c1ccc(N)cc1)C(C)C 72209984 OJYKYMVOVWKRRR-LLVKDONJSA-N 179.263 2.612 0 40 AFAB COc1ccc(SC)cc1F 95729796 JVYAKYSVAWECNA-UHFFFAOYSA-N 172.224 2.556 0 40 AFAB Cc1cc(C)cc(C(=O)C(F)F)c1 95916870 CZIJSTNHPCYFDG-UHFFFAOYSA-N 184.185 2.751 0 40 AFAB C[C@H]1CCCc2nc3ccccc3n21 95923947 AMCBRADDCJHOSL-VIFPVBQESA-N 186.258 2.934 0 40 AFAB CC(=O)c1cc(Cl)c(C)cc1F 96029104 ICTGPQKQPNSQSI-UHFFFAOYSA-N 186.613 2.990 0 40 AFAB Cc1ccc(Nc2cnccn2)cc1 163781731 NTAZCNOYFMSVRI-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB Nc1cccc(/C=C\c2ccncc2)c1 5011999 PUIXZBUXAZDNAP-PLNGDYQASA-N 196.253 2.834 0 40 AFAB Sc1cnnc2c(Cl)cccc12 6557478 AQXDOQXHWJPTQG-UHFFFAOYSA-N 196.662 2.572 0 40 AFAB Cc1ccc(C[C@H](C)C(=O)O)cc1C 49669089 PNLCOKWREQQBPM-JTQLQIEISA-N 192.258 2.567 0 40 AFAB Cc1cc(NC(C)C)ccc1F 61096785 CCSZKSZMNLWLRW-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CCCCn1cc(CC)cc1C(=O)O 78405057 KJNFJCFHFDMVME-UHFFFAOYSA-N 195.262 2.549 0 40 AFAB CCc1cc([C@@H](C)O)ccc1Cl 95729062 UMSBCLLNUDRRDL-SSDOTTSWSA-N 184.666 2.956 0 40 AFAB O=Nc1c(O)ccc2ccc(O)cc12 4829905 FBSPVPGRNVGTBQ-UHFFFAOYSA-N 189.170 2.649 0 40 AFAB C[C@@H](O)c1ccc(F)c(Cl)c1 15440713 RGGSPHGSOUBBIC-RXMQYKEDSA-N 174.602 2.532 0 40 AFAB in-vitro COc1ccsc1Br 34616821 WSNAMSQNHCXVSZ-UHFFFAOYSA-N 193.065 2.519 0 40 AFAB O=C1CCC(Cc2ccccc2)CC1 36047655 DTEOFISCGXWYKE-UHFFFAOYSA-N 188.270 2.988 0 40 AFAB in-vitro C[C@@H](CCO)c1c[nH]c2ccccc12 38643877 DBLCQDJUAPOYPD-VIFPVBQESA-N 189.258 2.654 0 40 AFAB in-vitro C[C@@H]1Cc2c(Cl)cccc2[C@@H]1N 41201920 PVGOMEMDQFBWCQ-LHLIQPBNSA-N 181.666 2.532 0 40 AFAB CC[C@@H](C)c1csc(NC)n1 57218625 ALTAXXCEOOIOEX-ZCFIWIBFSA-N 170.281 2.698 0 40 AFAB in-vitro CC[C@@H]1CCCCN1C(=O)C1CCC1 58282499 DLZDWEUVWLWFOC-LLVKDONJSA-N 195.306 2.578 0 40 AFAB Cc1cccc2cc(C=O)ccc12 71256824 NCRZRPWUZLWUFS-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB c1ccc([C@@]23CCCC[C@H]2CN3)cc1 75110710 GDORPEUJQLHRFJ-STQMWFEESA-N 187.286 2.675 0 40 AFAB in-vitro CC(C)CC1(C(=O)O)CC(C)C1 77263595 IYBYOPFBVQLGCY-UHFFFAOYSA-N 170.252 2.533 0 40 AFAB Cc1ccc2[nH]c(C=O)cc2c1C 82399716 QEBPEMKFXKLTMH-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB in-vitro CCC12C[C@H]3C[C@H](C1)CC(CO)(C3)C2 100153421 VNWYCXNTFCFKAT-OKZRHMCRSA-N 194.318 2.975 0 40 AFAB CC(C)C[C@H]1CC[C@H]2C[C@@H]2C1=O 218806713 GJILVNXKPNVFRZ-AEJSXWLSSA-N 166.264 2.648 0 40 AFAB CCCc1ccc(C=O)n1CC(C)C 226025730 OJORNRRLLIJKMD-UHFFFAOYSA-N 193.290 2.909 0 40 AFAB CCCCO[C@@H](C)OCC(C)(F)F 1083807002 NPIHCOHBPCZPGI-MRVPVSSYSA-N 196.237 2.821 0 40 AFAB CC(F)(F)COC(=O)OC(C)(C)C 1083809761 FPJHWYZATPMARF-UHFFFAOYSA-N 196.193 2.593 0 40 AFAB CCOc1ccnc(Cl)c1Cl 330997 XUMOFJMZJPYACB-UHFFFAOYSA-N 192.045 2.787 0 40 AFAB c1csc(-c2ccncc2)c1 334311 KHTGYJRTNNIIBM-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB C[n+]1ccc(/C=C/c2ccccc2)cc1 1713891 YVXDRFYHWWPSOA-BQYQJAHWSA-N 196.273 2.682 0 40 AFAB CCC(=O)Cc1ccc(C)cc1 32006084 BHQNLESEZHPANI-UHFFFAOYSA-N 162.232 2.517 0 40 AFAB in-vitro CCOC(=O)C=C1[C@@H](C)CCC[C@H]1C 34541286 NIMDLGNPCPNHAO-AOOOYVTPSA-N 196.290 2.932 0 40 AFAB OC[C@@H]1CCCC[C@@H]1c1ccccc1 39218481 MJXMWXWVIXLIGK-QWHCGFSZSA-N 190.286 2.953 0 40 AFAB Cc1ccsc1[C@H](O)C(F)(F)F 42731026 VSVQVOQROWVEKA-LURJTMIESA-N 196.193 2.652 0 40 AFAB C/C(=C\c1ccc(C)s1)[N+](=O)[O-] 42905558 SFOYVCFXQMPORA-AATRIKPKSA-N 183.232 2.694 0 40 AFAB N[C@@H]1CC[C@@H](c2ccc(Cl)cc2)C1 57489847 VLWUANCHXYIWIX-MWLCHTKSSA-N 195.693 2.935 0 40 AFAB NC[C@H]1CC[C@H](c2ccccc2)C1 71496905 ARQITJXMBWHLFZ-JQWIXIFHSA-N 175.275 2.529 0 40 AFAB Cc1cc(N)nc2ccc(Cl)cc12 72206416 QYYBKPRDUJISEE-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCSc1ccc(C[C@H](C)O)cc1 96543443 WEDCWEDPXFSSCX-VIFPVBQESA-N 196.315 2.722 0 40 AFAB CSc1ccc(C(F)(F)F)cn1 161152 ONCQHFLFXMBDPS-UHFFFAOYSA-N 193.193 2.822 0 40 AFAB CCN(CC)c1cc(C)c(N)cc1C 5544043 VSXMMRWKKMCSEP-UHFFFAOYSA-N 192.306 2.732 0 40 AFAB CC(C)n1ccc2ccc(CO)cc21 20550510 GMZLJGSFSROWDH-UHFFFAOYSA-N 189.258 2.715 0 40 AFAB O[C@H]1CCc2cccc3cccc1c23 34339026 PBHQPVNWEDYOPB-LBPRGKRZSA-N 184.238 2.819 0 40 AFAB CCCCNCc1cc(F)ccc1F 37228291 PHSUWSHNAVXCPF-UHFFFAOYSA-N 199.244 2.855 0 40 AFAB N[C@H]1C[C@@H]1c1ccc2ccccc2c1 37381316 FLKVLOCMGKAHPS-OLZOCXBDSA-N 183.254 2.654 0 40 AFAB Cc1cc(F)ccc1C(=O)C1CC1 55199550 TWRGVTRKIWTKFY-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB CNC/C=C/c1cccc(Cl)c1 70452818 XITJIZLZSBFRCS-HWKANZROSA-N 181.666 2.573 0 40 AFAB S=c1[nH]c2cc(Cl)cnc2o1 140357245 JDGPCXUFHHIBJU-UHFFFAOYSA-N 186.623 2.539 0 40 AFAB Fc1cc(Cl)cc2ncoc12 169805147 DZCBTIMKSOIZRT-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB Cc1cccc2c1NC[C@@H]1C[C@@H]21 258588826 TURGIJXMGPISMG-WCBMZHEXSA-N 159.232 2.524 0 40 AFAB CCC(=O)Nc1ccccc1CC 362083 RSQPZJUMXVEWBR-UHFFFAOYSA-N 177.247 2.598 0 40 AFAB Cc1cc2cc(N)cc(Cl)c2o1 2538813 RGWQVWFSDFYHRY-UHFFFAOYSA-N 181.622 2.977 0 40 AFAB Fc1ccc(-c2c[nH]c(=S)[nH]2)cc1 4206732 CQYXXBUINDPILP-UHFFFAOYSA-N 194.234 2.878 0 40 AFAB in-vitro CCOc1cccc([C@@H](O)CC)c1 36519425 ZYROJNGIRYJYSA-NSHDSACASA-N 180.247 2.529 0 40 AFAB in-vitro O[C@@H]1CCC[C@@H]1c1ccccc1Cl 53751832 HSRWXLKBFCBATF-MWLCHTKSSA-N 196.677 2.968 0 40 AFAB CC(C)(C)C(=N)NC1CCCCC1 62988172 BJNSPEHPFGSWRI-UHFFFAOYSA-N 182.311 2.932 0 40 AFAB FC(F)c1ccsc1 79875108 PYEUDRFBBGXPJS-UHFFFAOYSA-N 134.150 2.686 0 40 AFAB CCC(CC)Oc1ccc(CO)cc1 87157799 DBWMXEDVPWZDIO-UHFFFAOYSA-N 194.274 2.746 0 40 AFAB in-vitro CCCOc1c(F)cc(F)cc1F 90413269 VLZODAFIOLJOQF-UHFFFAOYSA-N 190.164 2.893 0 40 AFAB in-vitro CC1(C)[C@@H]2CC[C@]1(C)[C@](C)(O)C2 100254112 LFYXNXGVLGKVCJ-DVVUODLYSA-N 168.280 2.584 0 40 AFAB endogenous,in-man CCC[C@@H]1c2cc[nH]c2CCN1CC 223710090 KWQGKKJIIGWIOW-GFCCVEGCSA-N 192.306 2.734 0 40 AFAB Clc1cnccc1N1CC=CCC1 307098117 QMMHSRVMJSRINE-UHFFFAOYSA-N 194.665 2.501 0 40 AFAB CCCC[C@@H](C(=O)O)[C@@H](C)CC 1586764 NCCMIKWCMJTUSB-DTWKUNHWSA-N 172.268 2.924 0 40 AFAB CC1=C(C)CCC1 1845724 SZZWLAZADBEDQP-UHFFFAOYSA-N 96.173 2.507 0 40 AFAB CC1CCN(Cc2ccccc2)CC1 4691016 PWZKIZAHIAGUMK-UHFFFAOYSA-N 189.302 2.919 0 40 AFAB CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)O 4723079 MNVSUVYRIVXDBK-IVZWLZJFSA-N 184.279 2.779 0 40 AFAB CCCCC/C(C)=C\C(=O)O 4748353 WJUCVNVYISECTJ-FPLPWBNLSA-N 156.225 2.598 0 40 AFAB Cc1ccc(N)cc1C(C)C 6966525 SHCLWCGJHOMCRX-UHFFFAOYSA-N 149.237 2.701 0 40 AFAB C(=C\c1cccs1)\c1csnn1 8655441 WKOBHZGHNLHRSP-ARJAWSKDSA-N 194.284 2.770 0 40 AFAB CC(C)n1cc(CN)c2ccccc21 9280168 OKOAYFXWZOYBQQ-UHFFFAOYSA-N 188.274 2.681 0 40 AFAB CC1=C(C(=O)O)C(C)(C)CCC1 33505633 XOQRKINTHIDGND-UHFFFAOYSA-N 168.236 2.598 0 40 AFAB NC1(c2c(F)cccc2Cl)CCC1 36906427 BFYRMVRBXJKPAT-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CNCc1ccccc1C(C)C 82667889 HIMRJOYYTNSYQV-UHFFFAOYSA-N 163.264 2.529 0 40 AFAB CC12C[C@@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 107451 XKTXEVJPJZIGGL-LRSDLPTKSA-N 194.274 2.678 0 40 AFAB O[C@H]1CCCC[C@H]1Cc1ccccc1 1640898 OXELMKYUIJQOJR-STQMWFEESA-N 190.286 2.780 0 40 AFAB C[C@]12OCCC[C@H]1[C@H]1CCCC[C@@H]12 5103413 YDTQJDFLIHSVFR-FIQHERPVSA-N 180.291 2.992 0 40 AFAB CC[C@@H](C)Oc1cccc([C@H](C)N)c1 20217301 LAQGCYNHYKZZCX-ZJUUUORDSA-N 193.290 2.884 0 40 AFAB Oc1ccc(Nc2ccncc2)cc1 39394848 JHOUAJWDARLISP-UHFFFAOYSA-N 186.214 2.531 0 40 AFAB Clc1cccc2c1CCC2 49778413 HHMPPXIOARAANX-UHFFFAOYSA-N 152.624 2.829 0 40 AFAB in-vitro CC[C@H](C)NCCc1cccc(C)c1 51668576 WBKNWDYIHAYQCQ-LBPRGKRZSA-N 191.318 2.926 0 40 AFAB CC/C=C/C(F)(F)F 78365243 LTCNHAYYQPIMNJ-ONEGZZNKSA-N 124.105 2.515 0 40 AFAB in-vitro Fc1cc(Cl)c(Cl)cn1 82044989 WGHAPKAYKGHYAC-UHFFFAOYSA-N 165.982 2.528 0 40 AFAB CCc1ccc2c(c1)C(=O)[C@H](CC)O2 82759567 UEQPDMOACZOVKZ-JTQLQIEISA-N 190.242 2.603 0 40 AFAB C1CCC(CNCCC2CC2)C1 83893471 CIKOIQQKEWQDEH-UHFFFAOYSA-N 167.296 2.566 0 40 AFAB CCCNCc1cc(C)n(CC)c1C 86592035 PQYCFPKWGMYTED-UHFFFAOYSA-N 194.322 2.624 0 40 AFAB Cc1cc2c(F)cccc2[nH]1 96320691 PHGHGDMLJZDQIR-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro CCCCNCC1(COCC)CCC1 96515661 SSXCLRONEJMPEK-UHFFFAOYSA-N 199.338 2.583 0 40 AFAB Cc1ccccc1-c1csnn1 104401731 ACYMMEQOQBHCJM-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB c1ccc2oc(-c3ncc[nH]3)cc2c1 17887 VBFQIUOSXHUWCT-UHFFFAOYSA-N 184.198 2.823 0 40 AFAB in-vitro CC(=O)Cc1cccc(Cl)c1F 43502041 XZHQJUYHGJDJRW-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB CC[C@H]1CCCc2sc(N)nc21 70557837 QXHZMZAJAOXCIZ-LURJTMIESA-N 182.292 2.555 0 40 AFAB CC[C@H](O)Cc1ccc(C)c(Cl)c1 96543544 FOXWWUMSHKXBCL-JTQLQIEISA-N 198.693 2.962 0 40 AFAB Cc1ccc(-c2cnco2)cc1 106311 VKPVBCSBGBAMCJ-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB in-vitro C[C@H]1C[C@@H](O)c2cc(Cl)ccc2N1 507161 HKNIUAPFBJQFIX-QUBYGPBYSA-N 197.665 2.578 0 40 AFAB CC(=O)Nc1ccccc1C(C)(C)C 1593164 HNFBHUKCHBRSSD-UHFFFAOYSA-N 191.274 2.943 0 40 AFAB in-vitro CC(C)=C1CCC(C)(O)CC1 2034648 NNRLDGQZIVUQTE-UHFFFAOYSA-N 154.253 2.648 0 40 AFAB endogenous,in-man CCCC[C@H](CC)[C@@H](C)O 2508063 MMQDVLWWGWJSFS-BDAKNGLRSA-N 144.258 2.584 0 40 AFAB CCOC(=O)[C@H]1C(C)=CC=CC1(C)C 5857552 ZANQMOGWQBCGBN-SNVBAGLBSA-N 194.274 2.708 0 40 AFAB Cc1cc(Cl)cc2[nH]ncc12 14984639 JDLULNKWAGWMEO-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CC[C@@H](CC(=O)O)C(C)(C)C 33835886 HDHGJGWAJFTSJW-ZETCQYMHSA-N 158.241 2.533 0 40 AFAB Fc1ccc(Cl)c(C(F)(F)F)n1 68591115 BBJVPWDWPJWPRV-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB CC[C@](C)(O)c1sccc1C 69637240 MOKIZFGVLUYNKS-VIFPVBQESA-N 170.277 2.674 0 40 AFAB c1ccc2c(c1)ccn2C1CC1 96675251 VHSUHSBTEGHGTG-UHFFFAOYSA-N 157.216 2.976 0 40 AFAB CCCc1ccc(CO)n1C(C)C 226025989 KGURGNYKTWYVMM-UHFFFAOYSA-N 181.279 2.514 0 40 AFAB CCOC(=S)SC1CCCC1 1665542 MTVUINPVLSNDBR-UHFFFAOYSA-N 190.333 2.984 0 40 AFAB Nc1c(Cl)cccc1OC(F)F 2529871 MTIWWUWDZARWTH-UHFFFAOYSA-N 193.580 2.524 0 40 AFAB in-vitro Cc1cc(C)c2[nH]c(C)c(C=O)c2c1 4384337 LYJNXZAUUKBQKU-UHFFFAOYSA-N 187.242 2.906 0 40 AFAB Cn1c(=S)[nH]c2ccc(Cl)cc21 28640273 XRYCITIXNWOZBI-UHFFFAOYSA-N 198.678 2.889 0 40 AFAB CC(C)c1ccc2c(c1)[C@@H](N)CCO2 36928658 PSDNIJBKFHYFOY-NSHDSACASA-N 191.274 2.592 0 40 AFAB CCCCN(C)c1ccc(N)c(C)c1 59233845 MUNAIHKQRMGCOJ-UHFFFAOYSA-N 192.306 2.814 0 40 AFAB CC(C)(C)COc1c(N)cccc1F 67800909 HHRNQZDLWLNRMM-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB CCn1cc(C(C)(C)C)cc1C(=O)O 78404920 HVCXFTFLQBWSGF-UHFFFAOYSA-N 195.262 2.504 0 40 AFAB CC(C)c1ccc(C=O)s1 82406966 NPDYQMYXGUMYPQ-UHFFFAOYSA-N 154.234 2.684 0 40 AFAB CCCCNc1cc(C)ccc1N 83823700 LYFBUGOEIAGUCV-UHFFFAOYSA-N 178.279 2.789 0 40 AFAB CCCNc1cc(C)cc(C)c1N 223775518 PMFCTIBRTATZFC-UHFFFAOYSA-N 178.279 2.708 0 40 AFAB CCC[C@H](C)N[C@H]1CSC1(C)C 388462063 HBQJGPXJGAKLGT-IUCAKERBSA-N 187.352 2.659 0 40 AFAB CCCC[C@@H](C)CCCCO 2035911 DBJSFYCKLLBKGB-SNVBAGLBSA-N 158.285 2.975 0 40 AFAB in-vitro C[C@@H]1CCNc2ccccc2S1 3888612 ONDQDOJJBDXTPY-MRVPVSSYSA-N 179.288 2.983 0 40 AFAB in-vitro CC(C)[C@@H]1CC[C@@H](C)CCN1C 4801977 RYTGNQQRMITKOV-MNOVXSKESA-N 169.312 2.763 0 40 AFAB CC(C)C[C@@H](N)c1cccs1 19842099 PGVBRDBJESXVRL-MRVPVSSYSA-N 169.293 2.794 0 40 AFAB CSc1cc2ccccn2c1 34288477 DZMJJRGMGHDVEX-UHFFFAOYSA-N 163.245 2.661 0 40 AFAB CCCCOc1cccc([C@@H](C)O)c1 35627549 LJMZDZWOMAHEDO-SNVBAGLBSA-N 194.274 2.919 0 40 AFAB COc1cccc([C@@H](O)C(C)(C)C)c1 37465606 SWXBWSDLBPOHFE-LLVKDONJSA-N 194.274 2.775 0 40 AFAB in-vitro Cc1cc2[nH]c(C)c(C)c2cc1N 39213406 WTSBDBXXFBYWKA-UHFFFAOYSA-N 174.247 2.675 0 40 AFAB CC[C@H](N)c1cc(C)ccc1F 55206192 PYUUHCSYQDCGEC-JTQLQIEISA-N 167.227 2.544 0 40 AFAB Clc1ncccc1C1CC1 59895636 YYGGOZSJFITZCR-UHFFFAOYSA-N 153.612 2.612 0 40 AFAB C[C@@H]1Sc2ccccc2N[C@@H]1C 72314256 RFRWCQZPTDJSPQ-SFYZADRCSA-N 179.288 2.981 0 40 AFAB in-vitro C[C@@H]1CCCCN1C(=O)OC(C)(C)C 403408 DHJKRRZIUOQEFW-SECBINFHSA-N 199.294 2.796 0 40 AFAB in-vitro Cc1ccc[n+](CCc2ccccc2)c1 1668353 WQMOZOCKYDJCSM-UHFFFAOYSA-N 198.289 2.525 0 40 AFAB CC(C)(C)C1=CC=CC1 71257215 NWFVDKHZNWEXAD-UHFFFAOYSA-N 122.211 2.919 0 40 AFAB FC(F)(F)c1ccc(C2CC2)nc1 80432707 KEVOGWNNIUKBME-UHFFFAOYSA-N 187.164 2.978 0 40 AFAB CC[C@@H](N)[C@@H]1C=CCc2ccccc21 85345182 JBSTWEXKDRCOHB-CHWSQXEVSA-N 187.286 2.620 0 40 AFAB CCCOc1c(C=O)ccc(C)c1C 95095157 PPUPKJGPAJYHQN-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB O=C1C[C@H]2CC[C@H]1c1ccccc12 100057904 JTAWEGXLKGECMT-KCJUWKMLSA-N 172.227 2.620 0 40 AFAB CCC(=O)OCC(C)(C)C(F)(F)F 1083809083 BFHGBOJGYMFWLI-UHFFFAOYSA-N 198.184 2.528 0 40 AFAB C1CCN=C(N2CCCCCC2)CC1 1675117 FWCBVOXJYYZVQD-UHFFFAOYSA-N 194.322 2.835 0 40 AFAB CCCCCC(=O)OC(C)C 2038706 JSHDAORXSNJOBA-UHFFFAOYSA-N 158.241 2.518 0 40 AFAB endogenous,in-man CCCCCC(=O)Nc1ccccn1 4661185 ONXDNAANSGIYKR-UHFFFAOYSA-N 192.262 2.600 0 40 AFAB CC[C@@H](C)NC(=O)c1sccc1C 33018990 MRUVMMYKUZUTFV-MRVPVSSYSA-N 197.303 2.585 0 40 AFAB CC[C@H](O)c1cccc(SC)c1 95729891 DXVNBWXDOYBNCM-JTQLQIEISA-N 182.288 2.852 0 40 AFAB CC[C@H](O)Cc1cccc(C)c1C 96543562 AQCPSRXNIVOAPY-LBPRGKRZSA-N 178.275 2.617 0 40 AFAB C=Cc1cccc2ccncc12 149614328 IBLXRRLDXVOHEF-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB N[C@@H]1CCSc2ccc(Cl)cc21 4218946 WVOPBIDNAGCFIJ-MRVPVSSYSA-N 199.706 2.836 0 40 AFAB in-vitro C(=C\[n+]1ccccc1)\c1ccccc1 4777952 RJQWSGKDKPNQRQ-XFXZXTDPSA-N 182.246 2.602 0 40 AFAB O[C@@H]1CCC[C@H]1c1ccc(F)c(F)c1 15440778 OATAHLJIXRYLOI-GZMMTYOYSA-N 198.212 2.593 0 40 AFAB Nc1oncc1-c1cccc(Cl)c1 19045600 RHFLAYMFDVUEKT-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB CC[C@H](C)n1c(C)cc(C(=O)O)c1C 22166483 FNNWAPHAILKZHZ-ZETCQYMHSA-N 195.262 2.774 0 40 AFAB CCCC(=O)c1cc(F)ccc1OC 36157034 MYPHUYYQNMGKCA-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CC(C)C(=O)c1cccc(F)c1 37463939 ORQXKBJEEMVAMN-UHFFFAOYSA-N 166.195 2.664 0 40 AFAB Cc1ccc(C(=O)C2CCC2)o1 43609064 CKPCACCHTNFSIW-UHFFFAOYSA-N 164.204 2.571 0 40 AFAB in-vitro CCc1cccc([C@H]2CCCN2)c1 72201469 LJMKMSWCHRTDCV-GFCCVEGCSA-N 175.275 2.674 0 40 AFAB CC(C)n1ccc2c(N)cccc21 85863786 ZYGRPQHCDGNMML-UHFFFAOYSA-N 174.247 2.804 0 40 AFAB Cc1cc(F)ncc1C(F)(F)F 91252216 SHWJAVKERSOFOI-UHFFFAOYSA-N 179.116 2.548 0 40 AFAB Fc1cccc(-c2ccccc2)n1 2599040 AXSUBWDOWSHTSC-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB CC(C)C(O)([C@H]1C[C@@H]1C)[C@@H]1C[C@@H]1C 4974545 QJJCNMXECPVSEI-HJWVFBQESA-N 182.307 2.686 0 40 AFAB FCOC(=C(F)F)C(F)(F)F 5131685 VMCHRPIQINOPJR-UHFFFAOYSA-N 180.047 2.600 0 40 AFAB O=C(O)/C=C(/c1ccccc1)C1CC1 11628536 DPWCLFBGHCDKJW-FLIBITNWSA-N 188.226 2.565 0 40 AFAB CC(C)CC[C@@H](O)CC(C)C 20231457 FRJOBNOTOHIMIH-SNVBAGLBSA-N 158.285 2.830 0 40 AFAB CC[C@H](O)c1ccccc1OC(C)C 35625913 BQPWFFMLCWZUMF-NSHDSACASA-N 194.274 2.917 0 40 AFAB CC[C@@H](N)[C@H](C)c1ccccc1 59076595 PSBBRUWGPMOLMR-MWLCHTKSSA-N 163.264 2.527 0 40 AFAB in-vitro C[C@H]1C[C@@H](Cc2ccccc2)CCN1 82882160 OFGKRESMPJWYJJ-AAEUAGOBSA-N 189.302 2.617 0 40 AFAB in-vitro CC[C@H](C)OCC(F)(F)C(F)F 1083806406 UWUAMIFRFVTMNJ-YFKPBYRVSA-N 188.164 2.702 0 40 AFAB Cc1cc(Cl)c(C)c(C)c1O 1615758 XNQJHONAJJVDKU-UHFFFAOYSA-N 170.639 2.971 0 40 AFAB Oc1ccc(F)cc1C(F)(F)F 8100952 RNOVGJWJVRESAA-UHFFFAOYSA-N 180.100 2.550 0 40 AFAB in-vitro CC(C)(C)c1ccc2c(c1)CNCC2 11597012 NVRAXZJJQUKBFF-UHFFFAOYSA-N 189.302 2.630 0 40 AFAB in-vitro O=C(O)c1ccc2c(c1)[C@H]1C=C[C@@H]2C1 32181052 YWMPAYAPBFVZAA-SFYZADRCSA-N 186.210 2.526 0 40 AFAB C[C@@H](NC=O)c1cccc2ccccc12 33806258 LBUNPZWRXVWADJ-SNVBAGLBSA-N 199.253 2.647 0 40 AFAB in-vitro OC1(C(F)(F)F)CCCCCC1 43367868 FSAPEXREYIZHBS-UHFFFAOYSA-N 182.185 2.634 0 40 AFAB O[C@H]1CCC[C@H]1c1ccccc1Cl 53751823 HSRWXLKBFCBATF-ONGXEEELSA-N 196.677 2.968 0 40 AFAB CNC[C@H]1C[C@@H]1c1ccc(Cl)cc1 54588488 KXQNBADXPDWBIX-MWLCHTKSSA-N 195.693 2.663 0 40 AFAB Cc1cccc([C@H]2CCCCN2C)n1 72211092 VCOSGFHROUDCCY-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB Cc1c(Cl)c(F)nc(F)c1Cl 72284022 AEQZLGOQOKWZJK-UHFFFAOYSA-N 197.999 2.975 0 40 AFAB CCc1nc(Cl)c(C)c(Cl)n1 74923660 LNUGIQDTXNTOMO-UHFFFAOYSA-N 191.061 2.654 0 40 AFAB in-vitro c1cncc(-c2n[nH]c3ccccc23)c1 76189980 GDWHWHNSNXLWPZ-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Cc1cccc(Oc2cn[nH]c2)c1 95095554 UGVWJWBZMLNHNR-UHFFFAOYSA-N 174.203 2.510 0 40 AFAB O=C(O)c1cccc(-c2ccc[cH-]2)c1 100835434 NJHNGONUABYLHE-UHFFFAOYSA-N 185.202 2.771 0 40 AFAB CC(C)C1C[C@@H]2CCC[C@H](C1)C2O 575423186 LGQZUVWMVAKDRZ-ZYANWLCNSA-N 182.307 2.830 0 40 AFAB Cc1cc2ccccc2cc1N 1722586 BJICIOTXNBTOAJ-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB CSC1=N[C@]2(C)CC(C)(C)[C@@H]2C1 5425345 PYTROSNKGDDCML-OIBJUYFYSA-N 183.320 2.956 0 40 AFAB CC[C@H](Cc1cccc(C)c1)C(=O)O 11976726 YSTKXRCHDCTBKP-LLVKDONJSA-N 192.258 2.648 0 40 AFAB Cc1cccc2c(C=O)cccc12 34071280 ZIEGRROGVACHKT-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CC(C)(C)[C@@H](C(=O)O)c1ccccc1 38212693 DAOGRNTZCLFPNH-SNVBAGLBSA-N 192.258 2.901 0 40 AFAB C[C@@H](N(C)C(=O)C1CCC1)C(C)(C)C 40068481 UMKKEOFVTXOFIJ-SECBINFHSA-N 197.322 2.680 0 40 AFAB C[C@H]1C[C@H](C(=O)O)CC(C)(C)C1 40740263 GEZQGBWIXDEHRJ-YUMQZZPRSA-N 170.252 2.533 0 40 AFAB in-vitro O[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1 53751750 ARYRPLFQFILOCQ-GHMZBOCLSA-N 196.677 2.968 0 40 AFAB CCCOc1cc(C)ccc1C(C)=O 70159270 YTQZDVGEZXRFBF-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB Fc1ccccc1C1CC1 79006905 MBLBLCOVYPPNRL-UHFFFAOYSA-N 136.169 2.703 0 40 AFAB CC[C@]1(C)C[C@@H](N)c2ccccc2O1 82162661 GRSLNYGHBQAPEG-ZYHUDNBSSA-N 191.274 2.638 0 40 AFAB O=Cc1cccc2cc(F)ccc12 196631353 MUDITTXWRLVIFQ-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CC[C@@H](C)C(=O)c1ccccc1 1845486 DGZJLMWKIQOQFA-SECBINFHSA-N 162.232 2.915 0 40 AFAB Cc1[nH]nc(-c2ccccc2)c1C 3848355 BNROKPZXXLRARR-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB CCCCNc1ccc(N)c(C)c1 35277697 FKDSHHGJPNDSMS-UHFFFAOYSA-N 178.279 2.789 0 40 AFAB Cc1cccc(NCC(C)(C)C)n1 40494129 IDJNUGNVNFVNNT-UHFFFAOYSA-N 178.279 2.848 0 40 AFAB CC(C)[C@H](C)Nc1cccc(F)n1 40711586 RJRHCVRHUHZNDR-QMMMGPOBSA-N 182.242 2.677 0 40 AFAB Fc1cc(F)cc([C@@H]2CCCCN2)c1 41208963 SDDKKMYWKCKZGJ-NSHDSACASA-N 197.228 2.779 0 40 AFAB CCCC(=O)c1ccc(O)cc1C 71453583 YYBLGHXMEUSNLA-UHFFFAOYSA-N 178.231 2.683 0 40 AFAB CCOc1cc(SC)ccc1OC 78920788 WUPLZRSEUXGXCH-UHFFFAOYSA-N 198.287 2.816 0 40 AFAB OCc1cc2ccc(F)cc2s1 83119752 QOLYISVQGDZBHS-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB CO[C@H]1CCCC[C@@H]1CCNC(C)C 85396295 KICFODGFWINIMH-NEPJUHHUSA-N 199.338 2.580 0 40 AFAB Fc1ccc(N[C@H]2CCC[C@H]2F)nc1 306987433 YZLXZOQROIKNFG-BDAKNGLRSA-N 198.216 2.523 0 40 AFAB C[C@H]1C[C@H](c2ccccc2)C[C@@H](C)N1 307110024 KTXBCBJATYRXIA-PTEHBNRSSA-N 189.302 2.931 0 40 AFAB C[C@@H](c1cc2ccccc2[nH]1)N(C)C 2387159 WKERBSNOJYDPHI-VIFPVBQESA-N 188.274 2.791 0 40 AFAB in-vitro CCCC[C@@H](O)C(CC)CC 2579187 WXJDPIWUPZLVSF-SNVBAGLBSA-N 158.285 2.974 0 40 AFAB CCN(CC)Cc1ccc(OC)cc1 3613376 SGWVMJQOZQJACY-UHFFFAOYSA-N 193.290 2.537 0 40 AFAB Cc1cccc(NC(=O)[C@H]2C[C@@H]2C)c1 12975038 WLECWMQAPUXNHU-ONGXEEELSA-N 189.258 2.590 0 40 AFAB CC(C)c1cccc2c1NCC2 19948023 PBARXUNVUDKBGW-UHFFFAOYSA-N 161.248 2.778 0 40 AFAB FC(F)=CC=C(F)F 95917617 KDKGPLZMKATCHY-UHFFFAOYSA-N 126.052 2.547 0 40 AFAB C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1 101466009 NAMYMELPHNHNLV-FOGDFJRCSA-N 175.275 2.541 0 40 AFAB in-vitro CC1=C2C=C(Cl)C=C[C]2CCNC1 1560410845 RCPUPSMSNAIMLH-UHFFFAOYSA-N 194.685 2.563 0 40 AFAB CC(C)(C)[C@@H]1CC=C(C(=O)O)CC1 346137 KMNKILKNBAQNMZ-SECBINFHSA-N 182.263 2.844 0 40 AFAB CCCC(=O)Nc1cccc(C)c1 383472 HHJVHZGGWADBKL-UHFFFAOYSA-N 177.247 2.734 0 40 AFAB Cc1ccc(C(=O)C2CCC2)cc1 1765924 WLMXFDVNBWUEOP-UHFFFAOYSA-N 174.243 2.978 0 40 AFAB in-vitro CCCCc1ccc2c(c1)OCO2 2512204 SHSJAUIDOGFRGQ-UHFFFAOYSA-N 178.231 2.758 0 40 AFAB in-vitro NC1(Cc2ccccc2)CCCCC1 3621202 SXEPDZQVJGZPGF-UHFFFAOYSA-N 189.302 2.891 0 40 AFAB COc1cc(C)c(OC)c(C)c1C 96180989 GZZYDSKWJOBDHZ-UHFFFAOYSA-N 180.247 2.629 0 40 AFAB CC(C)c1ncc(C(F)(F)F)[nH]1 196000570 ZIKUEYVTHYRJCL-UHFFFAOYSA-N 178.157 2.552 0 40 AFAB CC1CC([C@H](O)c2ccccc2)C1 217692161 OWINFOLZXPWWSN-QEWOUOOISA-N 176.259 2.766 0 40 AFAB CCCCC(=O)C1CCCC1 1683930 RBXGUJOEERWYQB-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB CC[C@@H](C)[C@@H]1CC[C@H](O)C[C@@H]1C 4404264 DHABNXHDJUVRGL-RCWTZXSCSA-N 170.296 2.830 0 40 AFAB C(=C/c1cccnn1)\c1ccccc1 17325902 CNYDPKJPMBRDPE-CMDGGOBGSA-N 182.226 2.647 0 40 AFAB CCOCCCN[C@H]1CCCC[C@H]1C 19962821 SJZNTXQJEUDLBX-NEPJUHHUSA-N 199.338 2.581 0 40 AFAB CC(C)c1ccc(CC2CNC2)cc1 22158469 LNQQQHXIJINEJV-UHFFFAOYSA-N 189.302 2.572 0 40 AFAB in-vitro CCOP(=O)(OCC)OC(C)C 34111995 DOLOQFUIBXRBTH-UHFFFAOYSA-N 196.183 2.593 0 40 AFAB Nc1cccc2cc(F)ccc12 34325833 OUOBVBYOAFEOKS-UHFFFAOYSA-N 161.179 2.561 0 40 AFAB CCCc1cc(Cl)nc(C2CC2)n1 37409151 AAVZTQJSECSWMW-UHFFFAOYSA-N 196.681 2.960 0 40 AFAB O=C(O)c1cc(-c2ccccc2)co1 39409618 KBGLLDCBYBKUIO-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB CC(C)c1ccc([C@@H]2C[C@@H]2CN)cc1 41204796 BJPYJVXUECKPKO-OLZOCXBDSA-N 189.302 2.872 0 40 AFAB COC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@@H]2C 72207044 DUGPNQRNWSMZIA-AUTRQRHGSA-N 196.290 2.622 0 40 AFAB Oc1cccc(Nc2ccncc2)c1 82714714 SJHSQRGOTAKCBI-UHFFFAOYSA-N 186.214 2.531 0 40 AFAB COc1c(F)cccc1C(F)(F)F 84928644 BMUWZZRHXSJWPG-UHFFFAOYSA-N 194.127 2.853 0 40 AFAB in-vitro ClC1(Cl)CC12CCC2 544320 QXGJRKIAUUUNJH-UHFFFAOYSA-N 151.036 2.734 0 40 AFAB O=C1CC=C(c2ccccc2)S1 3164013 CGOMTXAHDLJWLN-UHFFFAOYSA-N 176.240 2.691 0 40 AFAB CCCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2 4803456 GMMOMXGQRJDWIS-VWYCJHECSA-N 194.274 2.542 0 40 AFAB CCCC(=O)O[C@@H](C)CC(C)C 5523342 YKIZNXWSYATKON-VIFPVBQESA-N 172.268 2.764 0 40 AFAB in-vitro COc1ccccc1[C@](C)(O)C(C)C 37415705 WLVAVAISFUQPHD-GFCCVEGCSA-N 194.274 2.559 0 40 AFAB CSc1ccc(F)c(C)c1 39088692 DZYPDCMTEZXXBD-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB CCC[C@@H](O)c1sccc1C 44415650 UFXLMMPEKNAHML-MRVPVSSYSA-N 170.277 2.890 0 40 AFAB CCCc1ccc2c(c1)CNCCC2 57936786 LIKRREWXUPDEBP-UHFFFAOYSA-N 189.302 2.675 0 40 AFAB CC[C@@H](N)c1cnc(SC)c(C)c1 72221999 GKRUGKISCPOMEB-SECBINFHSA-N 196.319 2.522 0 40 AFAB CC[C@H](OC)c1ccc(C=O)cc1 78578243 QKZWSABNHDLBFG-NSHDSACASA-N 178.231 2.597 0 40 AFAB CCCOc1c(C)cccc1CNC 95094861 KMLATKBSBBRNLO-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB CC[C@H](O)Cc1cc(Cl)ccc1C 96543540 PRJNLHUUVWCBOE-NSHDSACASA-N 198.693 2.962 0 40 AFAB Cc1cc(F)cc(OC(C)C)c1 203908286 DSEWYFGHBTUJGD-UHFFFAOYSA-N 168.211 2.921 0 40 AFAB CC1CCN(c2ccccc2N)CC1 537724 MOJQNIVEQAVVGV-UHFFFAOYSA-N 190.290 2.505 0 40 AFAB in-vitro CCCC[C@H]1CCCCC1=O 2004389 POYYYXPQBFPUKS-VIFPVBQESA-N 154.253 2.936 0 40 AFAB Cn1sc(=S)c2ccccc21 3073555 QUOHYQWHHROQKK-UHFFFAOYSA-N 181.285 2.969 0 40 AFAB c1ccc2c(c1)NC1(CCCC1)N2 3850770 YWWWSKHXVIBXLO-UHFFFAOYSA-N 174.247 2.794 0 40 AFAB CCCCOc1ccc(N)cc1C 14630464 JVWJLCVWFDMNCA-UHFFFAOYSA-N 179.263 2.756 0 40 AFAB Cc1ccc(F)c(NC(C)C)c1 20360075 PZGWVKRGNDDMKD-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CCOc1ccc([C@@H](C)CCN)cc1 41206457 NGCHRXRYRJSOQQ-JTQLQIEISA-N 193.290 2.538 0 40 AFAB CC(C)[C@@H](CN)c1ccc(F)c(F)c1 41209794 MEHXILPKEBKSLJ-SECBINFHSA-N 199.244 2.663 0 40 AFAB C1=C[C@H]2c3ccccc3N[C@H]2CC1 59651395 KZMXLSSGYPWVTP-JQWIXIFHSA-N 171.243 2.914 0 40 AFAB Cc1cc(C)c(C)c(CN(C)C)c1 1664063 DZQRKEUOXFGRJI-UHFFFAOYSA-N 177.291 2.673 0 40 AFAB NC1(c2ccccc2)CCCCC1 1718765 RGZGRPPQZUQUCR-UHFFFAOYSA-N 175.275 2.805 0 40 AFAB in-man CC(C)CNCCc1cccs1 19948609 DYKHKAAVZWCVSZ-UHFFFAOYSA-N 183.320 2.536 0 40 AFAB CCOc1cccc2[nH]ccc12 34540748 ADTHBTGXERXZTF-UHFFFAOYSA-N 161.204 2.567 0 40 AFAB C[C@@]1(C(F)(F)F)CCCCC1=O 36459045 XDXOUFPTPQNFFB-SSDOTTSWSA-N 180.169 2.698 0 40 AFAB Cc1ccc(-c2cc(C=O)ccn2)cc1 41208988 HKSBPMRIFIODEZ-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB CCN1CCC[C@@H]1c1ccc(F)cc1 72221833 UGGMKFUTGDZGSR-GFCCVEGCSA-N 193.265 2.983 0 40 AFAB CCCCn1cc(CC)cc1C=O 78404968 ZIMYSEZFKIZTNL-UHFFFAOYSA-N 179.263 2.663 0 40 AFAB CC(=O)c1coc2c(C)cccc12 82868177 KZUBMNNQEDYKRH-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB Cc1ccc(-c2cnco2)cc1C 95215883 SBHWIRLFXUQIRQ-UHFFFAOYSA-N 173.215 2.958 0 40 AFAB Fc1ccc(N[C@@H]2CCC[C@H]2F)nc1 585298679 YZLXZOQROIKNFG-RKDXNWHRSA-N 198.216 2.523 0 40 AFAB CC(=O)Nc1cc(C)c(C)cc1C 402241 SWNMYEWTIFFJIV-UHFFFAOYSA-N 177.247 2.570 0 40 AFAB CC(C)(C)SC(=S)S 1668305 ZTCGLJPEKMXNPW-UHFFFAOYSA-N 166.336 2.733 0 40 AFAB c1ccc2sc(NC3CC3)nc2c1 4205263 YBAQGTBLVTZCRW-UHFFFAOYSA-N 190.271 2.871 0 40 AFAB CC(C)COc1ccc([C@@H](C)O)cc1 12506434 ISIRRYYGTXHVRQ-SNVBAGLBSA-N 194.274 2.775 0 40 AFAB in-vitro O[C@@H](c1cccc(Cl)c1)C1CC1 41202222 QWHCEHJAIGUFFR-SNVBAGLBSA-N 182.650 2.783 0 40 AFAB C=Cc1cnc(Br)c(C)c1 72221926 ZFOWXKFUMJSJRP-UHFFFAOYSA-N 198.063 2.796 0 40 AFAB O=C(O)c1ccc(C2CCC2)s1 74300565 GDAXOWOVGLVTPO-UHFFFAOYSA-N 182.244 2.714 0 40 AFAB O=Cc1csc2ccc(F)cc12 82320931 FGNHFMZSRGUTMC-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB Clc1cnc2c(c1)CCCC2 95930481 JSNZMIYZHYPRHM-UHFFFAOYSA-N 167.639 2.614 0 40 AFAB O/C=C/Cc1cc(F)cc(F)c1 100250979 DSXKEJSOLYQFIN-HNQUOIGGSA-N 170.158 2.579 0 40 AFAB CC1(C)[C@@H]2C=CC=C[C@@H]1C2 101051256 UFLGKAYYRGJJME-RKDXNWHRSA-N 134.222 2.775 0 40 AFAB Cc1nc2ccncc2c(Cl)c1C 252487884 IDGFVECUSIXDIU-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB CC1(C)CC[C@@H]([C@@H]2CCCCC2=O)O1 526734 KJHYLOVDJJYXEH-KOLCDFICSA-N 196.290 2.703 0 40 AFAB biogenic COc1ccc(OC)c2c1C=CCC2 4963683 PJLWLXPQPMLVQF-UHFFFAOYSA-N 190.242 2.663 0 40 AFAB Cc1cc(C)cc(C2CCNCC2)c1 14629010 BINXWXLQELNOAU-UHFFFAOYSA-N 189.302 2.770 0 40 AFAB C/C(=C\c1cccc(Cl)c1)[N+](=O)[O-] 21304230 PSURUZUUDGZDKD-FNORWQNLSA-N 197.621 2.978 0 40 AFAB CCc1cccc2c(C(C)=O)c[nH]c12 26516304 LAJJNEOKIXORKY-UHFFFAOYSA-N 187.242 2.933 0 40 AFAB CC(C)N[C@@H]1CCC[C@@H](C)[C@H]1C 37021692 DEHOCXVAHNPINL-GMTAPVOTSA-N 169.312 2.809 0 40 AFAB C[C@H](CCO)c1c[nH]c2ccccc12 38643880 DBLCQDJUAPOYPD-SECBINFHSA-N 189.258 2.654 0 40 AFAB in-vitro C[C@@H](NCC1CCC1)C(C)(C)C 72226611 VITSCNHCJDABSH-SECBINFHSA-N 169.312 2.811 0 40 AFAB CC(C)C(=O)C1CCCCC1 1765650 XRLQPWQYUOVNTR-UHFFFAOYSA-N 154.253 2.792 0 40 AFAB in-vitro C[C@@H]1CC(=O)c2c(O)ccc(Cl)c21 2046088 PPSMMWMVIIYEON-RXMQYKEDSA-N 196.633 2.736 0 40 AFAB CCc1ccc([C@H](N)C(C)C)cc1 4206611 AZZNVHCGSSIBSF-GFCCVEGCSA-N 177.291 2.905 0 40 AFAB in-vitro CCCC[C@@](C)(O)c1ccco1 22114810 YQFYCHVCGZXPPA-SNVBAGLBSA-N 168.236 2.677 0 40 AFAB CCCN[C@@H]1CCc2ccccc2C1 27858942 CHNZNFYUKYAHER-CYBMUJFWSA-N 189.302 2.544 0 40 AFAB in-vitro CCCCSCCOCC 35327455 JNEDIXTZHKYKQT-UHFFFAOYSA-N 162.298 2.556 0 40 AFAB NCc1cc(-c2ccsc2)cs1 83446675 AXMUFYSHNXIVKX-UHFFFAOYSA-N 195.312 2.935 0 40 AFAB CCN(CC)C(=O)[C@@H]1CCCC[C@H]1C 1733496 FTBXTZIPJSJXQD-GHMZBOCLSA-N 197.322 2.681 0 40 AFAB C[C@@H]1CCc2ccc(F)cc2C1=O 4721577 BLVCCKNVRDAYLW-SSDOTTSWSA-N 178.206 2.591 0 40 AFAB CCC[C@@](C)(O)CCC(C)C 5225259 OTISWHNJCUMBFI-SNVBAGLBSA-N 158.285 2.974 0 40 AFAB CC(C)CNCc1ccc(F)cc1F 19882925 JIOQVVXVCFAYOS-UHFFFAOYSA-N 199.244 2.710 0 40 AFAB CCC(=O)CC(=O)c1ccccc1C 20375940 IVOMNWBRZAQOAS-UHFFFAOYSA-N 190.242 2.547 0 40 AFAB CCCC/C=C\OCC 83316563 QLKAZAWKFWEVLH-FPLPWBNLSA-N 128.215 2.727 0 40 AFAB C1CCC2(CC1)CCCCNC2 84234443 YYVOWGPIVKSZCV-UHFFFAOYSA-N 167.296 2.710 0 40 AFAB in-vitro CCc1ccccc1NC(=S)S 87492644 QEBKAKVAFAHYSM-UHFFFAOYSA-N 197.328 2.876 0 40 AFAB Cc1c(F)ccc2ncc(Cl)nc12 95097339 CLWKDNRBDTUWMA-UHFFFAOYSA-N 196.612 2.731 0 40 AFAB CCCC[C@@H](CC)[C@H](C)O 5225399 MMQDVLWWGWJSFS-DTWKUNHWSA-N 144.258 2.584 0 40 AFAB C/C=C/C=C/COC(=O)CC(C)C 5566325 REOXEEUZRQJYKG-YTXTXJHMSA-N 182.263 2.708 0 40 AFAB Cc1cc(COc2ccccc2)on1 5793356 KOSFVHAXPFOJMU-UHFFFAOYSA-N 189.214 2.562 0 40 AFAB CC1=C(C(=O)O)CCC(C)(C)C1 14822357 YTWWEINCKYNWLW-UHFFFAOYSA-N 168.236 2.598 0 40 AFAB in-vitro O=Cc1cnc(-c2ccsc2)s1 40996416 IEHYLIZDMBMNBB-UHFFFAOYSA-N 195.268 2.684 0 40 AFAB in-vitro CCN1CCC[C@@H]1c1ccc(C)nc1 72211230 XLIYSBRASVBQFS-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB Cc1ccc2c(C)ccc(F)c2n1 85399724 PLVQOLKNXLQQOE-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 100252345 YESNBFAEPGJCQQ-CYDGBPFRSA-N 187.286 2.527 0 40 AFAB O=C(O)c1ccc(F)c2sccc12 238668387 HXICMHMRHAXUNK-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB CC(=O)c1c(O)cc(C)c(Cl)c1C 1748797 QXNHDQWQEKVOAF-UHFFFAOYSA-N 198.649 2.865 0 40 AFAB in-vitro CC(=O)O[C@H]1CC[C@H]2CCC[C@@H]2C1 4692238 SNEHRCOGXREQDQ-MXWKQRLJSA-N 182.263 2.518 0 40 AFAB CCCCC/C=C\CCC(=O)O 12496488 XKZKQTCECFWKBN-SREVYHEPSA-N 170.252 2.988 0 40 AFAB endogenous,in-man CCCc1nc2c(C)cccc2[nH]1 70285681 KKECAJNLCGRKJL-UHFFFAOYSA-N 174.247 2.824 0 40 AFAB CCCCCC[C@@H](C)n1cc(N)cn1 71978754 LUNBDTIRNISKRH-SNVBAGLBSA-N 195.310 2.997 0 40 AFAB CCCC[C@H]1CC[C@H](O)CC1 100074608 NUANGSLQWFBVEH-AOOOYVTPSA-N 156.269 2.728 0 40 AFAB C[C@@H](N)[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103635598 SYHVXOTXZPIFPO-WDCWCFNPSA-N 181.323 2.796 0 40 AFAB O=C(c1ccccc1)C12CC3C[C@@H]1[C@H]2C3 104129973 YTGRLHYXDOUEOZ-PVLDGBANSA-N 198.265 2.915 0 40 AFAB O=C1CCCCCc2ccccc21 1713328 SEKQECDUSDIAPN-UHFFFAOYSA-N 174.243 2.986 0 40 AFAB Cc1n[nH]c(C)c1-c1ccccc1 3091263 ZKTZVPARPDWOAO-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB Cc1csc(NCc2ccco2)n1 21515901 FEFLMLUIKCYNRL-UHFFFAOYSA-N 194.259 2.657 0 40 AFAB in-vitro Cc1cc(Cl)cc2nccnc12 39121585 YBGGRLFPJLCULX-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCC[C@H](O)c1ccc(OC)cc1C 41043133 SBJQFSHLJONUEU-LBPRGKRZSA-N 194.274 2.837 0 40 AFAB C[C@H]1C[C@@H](CCN)CC(C)(C)C1 43559340 ASRQPIHVICNKCL-VHSXEESVSA-N 169.312 2.798 0 40 AFAB in-vitro C1=C/CC/C=C/CC/1 49957373 VYXHVRARDIDEHS-GQUYQXFZSA-N 108.184 2.673 0 40 AFAB Cc1nc([C@@H]2CCCCN2)sc1C 52125994 UWAHVFOYFULUJX-VIFPVBQESA-N 196.319 2.575 0 40 AFAB COc1ccc2c(c1)NCC[C@H]2C 82398201 AXXIBDJPCRUVDM-MRVPVSSYSA-N 177.247 2.614 0 40 AFAB COc1ccc2c(c1)CCC(C)(C)O2 96180987 URGPODXKAGGSBG-UHFFFAOYSA-N 192.258 2.799 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](C(=O)O)C2 100008465 ZURRKVIQUKNLHF-VHSKPIJISA-N 182.263 2.533 0 40 AFAB CC1(C)[C@H]2CCC(=O)[C@@]1(C)CC2 100363541 JUWBNICPWDCJKK-GZMMTYOYSA-N 166.264 2.792 0 40 AFAB NC1(c2ccc(O)cc2)CCCCC1 33487381 BYPQHCFIWLOQSH-UHFFFAOYSA-N 191.274 2.510 0 40 AFAB Cc1cc(C)c2c(c1)O[C@@H](C)CC2=O 35741182 LLSYTODMUIRKFN-VIFPVBQESA-N 190.242 2.657 0 40 AFAB CCC[C@H](N)c1ccc(OC)c(C)c1 36156857 ZYOJCCBUHPDHCL-NSHDSACASA-N 193.290 2.804 0 40 AFAB C=CC(=O)Nc1c(C)cc(C)cc1C 36334171 JBEBBOICCPSFHL-UHFFFAOYSA-N 189.258 2.736 0 40 AFAB Cc1cc(-c2ccc(F)cc2)no1 38881770 LHFLXLRCDZEKPV-UHFFFAOYSA-N 177.178 2.789 0 40 AFAB CC(C)CN1C[C@@H](C)C[C@@H](C)C1 41363101 WXVCGKNYQHTBFW-PHIMTYICSA-N 169.312 2.620 0 40 AFAB Nc1ccc(Cl)cc1OC(F)F 51608987 FFXMBGSSJPLQGP-UHFFFAOYSA-N 193.580 2.524 0 40 AFAB in-vitro CC1(C)NCC[C@H]1c1ccccc1F 51954958 JVWGFMCRLNEOTQ-JTQLQIEISA-N 193.265 2.681 0 40 AFAB O[C@H]1CCC[C@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C1 100934268 MNXVGUCFLBZRQY-FHUSYTEZSA-N 194.318 2.974 0 40 AFAB CCc1cccc2c1CCC[C@H]2N 104507428 ASINTLOAQNNRHI-GFCCVEGCSA-N 175.275 2.585 0 40 AFAB CNC[C@H]1CCCCC12CCC2 107404102 CNIQUEUSHGDZKC-SNVBAGLBSA-N 167.296 2.566 0 40 AFAB CC[C@@H](C)OC(=O)OCC(C)(F)F 1083809159 QOSRUDRRLZJKKS-ZCFIWIBFSA-N 196.193 2.593 0 40 AFAB Nc1ccc(Nc2ccccc2)c(N)c1 236194 VOSLIUIVGWBSOK-UHFFFAOYSA-N 199.257 2.595 0 40 AFAB in-vitro CC[C@H]1C[C@@H]2CC[C@H]1C2 1699562 DEMFSGPWYVAINM-CIUDSAMLSA-N 124.227 2.833 0 40 AFAB CC(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]2C1 4692235 SNEHRCOGXREQDQ-HBNTYKKESA-N 182.263 2.518 0 40 AFAB Cc1ccc(C)c(C[C@@H]2CCCN2)c1 11630851 NMAPYAOGLHNSSA-ZDUSSCGKSA-N 189.302 2.598 0 40 AFAB Clc1ccc(-c2cnco2)cc1 15021472 PJKPHOIIYXTDIA-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB O[C@@H]1CCCC[C@H]1c1cccc(F)c1 15440917 IENDGNAFCBHKHK-NWDGAFQWSA-N 194.249 2.844 0 40 AFAB CC(=O)CCc1cccc(C)c1 36379883 NDGLNWWTEVSGGB-UHFFFAOYSA-N 162.232 2.517 0 40 AFAB c1ccc(NC2CCC2)cc1 44479838 FTOCUGMMQLDPGO-UHFFFAOYSA-N 147.221 2.651 0 40 AFAB in-vitro CCSc1ccc(OC)c(F)c1 95729635 KXIAGCBRIKSREL-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB C1CN[C@@H](C[C@H]2C[C@H]3CC[C@H]2C3)C1 101271527 BMNFIOJZHXIOJO-NNYUYHANSA-N 179.307 2.565 0 40 AFAB in-vitro CC[C@@H](C)NCc1ccc(F)s1 256052241 MNHOCPGZRQSKMH-SSDOTTSWSA-N 187.283 2.775 0 40 AFAB CO[C@H](C)[C@H]1C[C@@H]1c1ccccc1 575423249 LMPIWOXSYAQBDD-YUSALJHKSA-N 176.259 2.825 0 40 AFAB O=C(O)C12CCCC(F)(CC1)CC2 575624079 BWAOBFXQZPGINB-UHFFFAOYSA-N 186.226 2.524 0 40 AFAB CC[C@]1(C)N=C(C)[C@H](C)S1 31343050 CUKBJUCZKNWFOP-JGVFFNPUSA-N 157.282 2.709 0 40 AFAB Cc1ccc([C@](C)(O)C2CC2)cc1C 53303561 IZVAQIODUYKHDL-CYBMUJFWSA-N 190.286 2.921 0 40 AFAB CCC(=O)c1ccc(Cl)nc1C 72225904 RFCBMLZKDAWBAS-UHFFFAOYSA-N 183.638 2.636 0 40 AFAB Clc1ccc(Cl)c2[nH]cnc12 73634599 BYZKIRGRWFJGIY-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB Cc1c[nH]c2ccc(Cl)nc12 95644164 LZAMBDUYXBFHSV-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CC[C@@H](C)COc1ccc(O)cc1 1405421 GCQBIYCSSJYFJX-SECBINFHSA-N 180.247 2.817 0 40 AFAB CCCCCCn1nc(C)c(N)c1C 20519763 ZRNCVLDNHZFFRA-UHFFFAOYSA-N 195.310 2.662 0 40 AFAB CC(C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 34863380 BETSLGLYFYYDKE-GMTAPVOTSA-N 197.322 2.583 0 40 AFAB Cc1ccsc1/C=C/CC(=O)O 62710482 ORXUJSWUPFBIMI-NSCUHMNNSA-N 182.244 2.544 0 40 AFAB Cc1ccc([C@H]2C[C@@H]2[C@@H](C)O)cc1C 62714005 QHYNQMYSKHTPDE-RAIGVLPGSA-N 190.286 2.788 0 40 AFAB C1CC2=C1CC1=C(CC1)C2 68568713 CDFSMHKHGXCGNB-UHFFFAOYSA-N 132.206 2.961 0 40 AFAB CCO[C@H](C)c1ccc(C(C)=O)cc1 72219866 PICLFGWBTWDYON-SNVBAGLBSA-N 192.258 2.987 0 40 AFAB O[C@@H]1CCC[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)C1 102776944 MNXVGUCFLBZRQY-OFTGVCEQSA-N 194.318 2.974 0 40 AFAB CC[C@@H]1Cc2c(N)ccc(Cl)c2O1 616567644 HIIXNGXWCMXXDG-ZCFIWIBFSA-N 197.665 2.636 0 40 AFAB C[C@H]1C[C@@H](C)C=[N+](C(C)(C)C)C1 1662163 IFMKLCAOXIUUNM-ZJUUUORDSA-N 168.304 2.544 0 40 AFAB CCC[C@H]1OCC(C)(C)[C@@H](C)O1 1677040 PGGPGJZFNBSTKO-BDAKNGLRSA-N 172.268 2.574 0 40 AFAB COC(=O)c1ccccc1C(C)C 1685648 IXWYTYPBELXGLA-UHFFFAOYSA-N 178.231 2.597 0 40 AFAB C[C@@H]1CC=CC(C)(C)C1 2041694 GQVLBFQEABXQDC-MRVPVSSYSA-N 124.227 2.999 0 40 AFAB CCc1ccc2c(C)cc(=O)oc2c1 5878265 KBAOONDOLHDLDN-UHFFFAOYSA-N 188.226 2.664 0 40 AFAB Cc1cnc(C)c(CCC(C)C)n1 12153490 WWAYKGYKYHEINT-UHFFFAOYSA-N 178.279 2.682 0 40 AFAB Cc1ccc(C2(CC(=O)O)CC2)cc1 41204983 BCXXRXVMJDNELY-UHFFFAOYSA-N 190.242 2.501 0 40 AFAB CCCC(=O)CC(=O)c1ccc(C)o1 42413583 JLXBFBUZVXYMPX-UHFFFAOYSA-N 194.230 2.530 0 40 AFAB Cc1ccc(C(C)(C)O)cc1C 50014253 XKEVGDSBAAKPHY-UHFFFAOYSA-N 164.248 2.531 0 40 AFAB Clc1ccc2cnc(Cl)nc2c1 95934998 CBPZMPNJBUJQQY-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB in-vitro Cn1c(Cl)c2ccccc2c1C=O 218675522 BHFCVFMTGPVZKB-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB CC1(C)CCNc2cccc(F)c21 219539276 AKCNSSLPCOGHRU-UHFFFAOYSA-N 179.238 2.919 0 40 AFAB CC(C)NC(=O)[C@@H](C(C)C)C(C)(C)C 5733346 NUNZQFWGLCOXGW-SNVBAGLBSA-N 199.338 2.829 0 40 AFAB CCCC[C@H](N)c1ccc(OC)cc1 19415329 MAQCJIYQOOBEKW-LBPRGKRZSA-N 193.290 2.885 0 40 AFAB in-vitro c1ccc2oc(NC3CCC3)nc2c1 52211332 AGHKQXTXBDIBTH-UHFFFAOYSA-N 188.230 2.792 0 40 AFAB C[C@H]1C=C(c2ccccc2)N=N1 68602962 PJEJONPCMMXOCT-QMMMGPOBSA-N 158.204 2.882 0 40 AFAB CC1CC(COc2ccccc2N)C1 85391616 QONMCSZAGLGOJC-UHFFFAOYSA-N 191.274 2.694 0 40 AFAB CC(=O)c1c(Cl)ccc(F)c1F 91252010 MSWPVZQPVHBWRL-UHFFFAOYSA-N 190.576 2.821 0 40 AFAB CC1(C)C[C@@H](CC(=O)O)C[C@@H](F)C1 219683230 QUYZHUYZSUIAFK-HTQZYQBOSA-N 188.242 2.626 0 40 AFAB Clc1cc(Cl)n2cncc2c1 238543965 OZDDFRGSCYOTKX-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB c1ccc(N2N=N[C@H]3CCC[C@H]32)cc1 1711758 OEZUMGJJZUYOPZ-WDEREUQCSA-N 187.246 2.795 0 40 AFAB CCCOc1ccc(C(C)=O)c(F)c1 2512287 ANTYCKNRZZEQGV-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CCCOC(CC)OCCC 32153584 QIDYONASNONTLI-UHFFFAOYSA-N 160.257 2.576 0 40 AFAB in-vitro CC(C)c1cnc(Cl)s1 34589236 QOLXVVIGZJMGGB-UHFFFAOYSA-N 161.657 2.920 0 40 AFAB CC(C)Cc1cccs1 40433850 QZNOAPDUAPUERP-UHFFFAOYSA-N 140.251 2.947 0 40 AFAB CC[C@@H](O)c1cc(F)ccc1C 52138711 QPNKMFPCOYAVDF-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB CCN1CCC[C@H]1c1cccc(C)n1 72211070 WJOLKLWVYFAKIQ-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB C[C@H]1C=C[C@H]2[C@H](C1)C2(C)C 100246609 LGNSZMLHOYDATP-CIUDSAMLSA-N 136.238 2.855 0 40 AFAB in-man COc1ccc2[nH]nc(C(F)F)c2c1 575629415 WPQJQDGSRAEPTD-UHFFFAOYSA-N 198.172 2.509 0 40 AFAB Cc1ccc(-c2csnn2)c(C)c1 888106963 GWGNRUHXOMZUCQ-UHFFFAOYSA-N 190.271 2.822 0 40 AFAB CCC(C)(C)[C@@H]1CCCC[C@@H]1O 1577475 JKHLDPLGPPLIPU-ZJUUUORDSA-N 170.296 2.974 0 40 AFAB CCCn1cc(CO)c2ccccc21 9239698 NFGYAAOGYMTWTO-UHFFFAOYSA-N 189.258 2.544 0 40 AFAB Clc1ccc(-n2cccc2)cn1 12338667 GPKNWRBSJOKYFR-UHFFFAOYSA-N 178.622 2.526 0 40 AFAB in-vitro O=Cc1cc(-c2ccccc2)ccc1O 16947652 NAUBSKHQFFCEMQ-UHFFFAOYSA-N 198.221 2.872 0 40 AFAB in-vitro CCNc1ccc(C)cc1C 19772202 VGFWTVZRANPVQZ-UHFFFAOYSA-N 149.237 2.735 0 40 AFAB in-vitro CCOC(=N)c1cc2ccccc2o1 37928157 YVOFHMFTOOUYGG-UHFFFAOYSA-N 189.214 2.795 0 40 AFAB Nc1ncc(-c2ccccc2F)s1 38812029 VRTBWNUGNJHAEX-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB in-vitro CCOC(OCC)C1=CCCCC1 39244498 OMPCPTLXEPZMBY-UHFFFAOYSA-N 184.279 2.886 0 40 AFAB CNc1cccc2c(O)cccc12 62796854 WAKHXUDLHBMYNM-UHFFFAOYSA-N 173.215 2.587 0 40 AFAB Fc1cc(F)c2ccncc2c1 82767266 OQHBWMGAXHCNLT-UHFFFAOYSA-N 165.142 2.513 0 40 AFAB Cc1cc(C(=O)C(C)C)c(C)cc1O 88120878 PFXULZNZDHCLQG-UHFFFAOYSA-N 192.258 2.848 0 40 AFAB [C-]#[N+]c1ccc(OC)cc1C 104394703 ZZQRRPGBKQIJDG-UHFFFAOYSA-N 147.177 2.554 0 40 AFAB CNCCCCSc1ccccc1 2191179 GYHVAXKIKUPRPO-UHFFFAOYSA-N 195.331 2.778 0 40 AFAB CCCC(CCC)CCCO 2383218 FBLFIHQPSPSEIA-UHFFFAOYSA-N 158.285 2.975 0 40 AFAB CCC(C)(C)C(=O)CC(=O)C(C)(C)C 2584043 UZICKDIYFALSHI-UHFFFAOYSA-N 198.306 2.997 0 40 AFAB in-vitro CC(=O)c1cccc(OCC(C)C)c1 5727167 WWVWBUVCCKDSNJ-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB Cc1cc(C)c([C@H](C)O)c(C)c1 12506397 GHPVPUABXGJRAW-JTQLQIEISA-N 164.248 2.665 0 40 AFAB in-vitro N[C@H](Cc1ccccc1)C1CCCC1 32008195 HFYGDTFACFGSDK-CYBMUJFWSA-N 189.302 2.747 0 40 AFAB in-vitro CCC[C@@H](O)c1ccc(OC)c(C)c1 32008956 UEXQDICGQHOKFA-LLVKDONJSA-N 194.274 2.837 0 40 AFAB CC(C)(C)c1ccc(C2(N)CC2)cc1 33487137 FGMYLUCDARKECM-UHFFFAOYSA-N 189.302 2.932 0 40 AFAB in-vitro Cc1cc(Cl)c(CO)c(Cl)c1 34500799 PGXWKTFUFNFTMX-UHFFFAOYSA-N 191.057 2.794 0 40 AFAB CCC[C@](C)(O)c1cccc(OC)c1 37380161 BIJJUGUBXLCKGN-LBPRGKRZSA-N 194.274 2.703 0 40 AFAB CC[C@H](Cc1ccc(C)cc1)NC 37468588 KBSOMARSARDZFM-GFCCVEGCSA-N 177.291 2.536 0 40 AFAB in-vitro S=c1nc(-c2ccsc2)cc[nH]1 40175413 VDARPFNDHRJEKW-UHFFFAOYSA-N 194.284 2.868 0 40 AFAB CCc1ccc(O)c(C(=O)C(C)C)c1 41205944 IDXOBCGOYLVVDL-UHFFFAOYSA-N 192.258 2.793 0 40 AFAB Cc1cc(O)cc(C)c1C(=O)C1CC1 71456823 NHINQHXRKLNNNB-UHFFFAOYSA-N 190.242 2.602 0 40 AFAB Cc1cccc(-c2nnc(Cl)o2)c1 71506927 RXMCAIGGWMNWTG-UHFFFAOYSA-N 194.621 2.698 0 40 AFAB Cc1cccc2c1[C@H](C)C[C@H]2O 82618409 WIEMTFAKDUDBLL-PSASIEDQSA-N 162.232 2.536 0 40 AFAB in-vitro COCc1ccc(SC)cc1 95740112 ZYEULRRMNFDCEW-UHFFFAOYSA-N 168.261 2.555 0 40 AFAB C[C@H]1CC[C@@H]1CNc1ccccn1 256052908 PDBZFXVVPQGUEY-VHSXEESVSA-N 176.263 2.540 0 40 AFAB Cc1cc2cnc(Cl)cc2[nH]1 514251712 YCLNSBAMGRSDLE-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB Cc1cccc(OC(=O)C2CC2)c1C 364007 IKNGHLJKRKVYEC-UHFFFAOYSA-N 190.242 2.619 0 40 AFAB c1ccc(CNc2cccnc2)cc1 11535844 SQMRJGGCCLWSQR-UHFFFAOYSA-N 184.242 2.694 0 40 AFAB in-vitro O=C(O)CCCc1cccc(Cl)c1 36179744 UKSCUPNTXJMPCO-UHFFFAOYSA-N 198.649 2.747 0 40 AFAB in-vitro O[C@H](c1cccc(Cl)c1)C1CC1 41202225 QWHCEHJAIGUFFR-JTQLQIEISA-N 182.650 2.783 0 40 AFAB CC(C)C1CCC(=CC(=O)O)CC1 54557044 ZISPFQDCOULLMH-UHFFFAOYSA-N 182.263 2.844 0 40 AFAB C1CCCC([C@H]2CCCNC2)CC1 98213722 BADBECODTIZGJS-LBPRGKRZSA-N 181.323 2.956 0 40 AFAB NC1CCC(Cc2ccccc2)CC1 107134208 YDUAJBNFDVNWHE-UHFFFAOYSA-N 189.302 2.747 0 40 AFAB COc1cccc(F)c1C(F)(F)F 140818115 DIXZYRIBDLSRDY-UHFFFAOYSA-N 194.127 2.853 0 40 AFAB Fc1ccc(COC2CCC2)cc1 1888869749 GPVKBJKTGQEVTK-UHFFFAOYSA-N 180.222 2.895 0 40 AFAB Cc1nc(O)c(-c2ccccc2)s1 546876 CHPWCJPTUQCLMQ-UHFFFAOYSA-N 191.255 2.824 0 40 AFAB CC(C)[C@H]1CC[C@H](C)C[C@]1(C)O 4533120 DTSZTPPMUGNHKT-AXFHLTTASA-N 170.296 2.830 0 40 AFAB CC(C)C(=O)c1ccc(F)c(F)c1 34958948 UZHSMJBRPOTYRQ-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB CC(C)(C)c1ccc(N)c(F)c1 38916135 BKDLIDXUWLWPSD-UHFFFAOYSA-N 167.227 2.705 0 40 AFAB Cc1ccsc1[C@@H](O)C(F)(F)F 42731029 VSVQVOQROWVEKA-ZCFIWIBFSA-N 196.193 2.652 0 40 AFAB N=C(NC1CCCC1)c1ccccc1 59925948 YDIRJKARRTWPGI-UHFFFAOYSA-N 188.274 2.544 0 40 AFAB O=C(O)c1cc2c(Cl)cccc2o1 75599546 JBHHLXUINCBPKZ-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB Clc1cccc2c1CC[C@H]1O[C@H]21 100087569 ZJZWKTAMXHPWGL-NXEZZACHSA-N 180.634 2.726 0 40 AFAB CC1(C)[C@@H]2CCC(=O)[C@]1(C)CC2 100363533 JUWBNICPWDCJKK-KCJUWKMLSA-N 166.264 2.792 0 40 AFAB O=C(c1ccccc1)[C@H]1C2C[C@H]3C1[C@@H]3C2 100474565 QJCNHRCIFVUZNR-UASOCQBVSA-N 198.265 2.771 0 40 AFAB c1ccc2c(c1)C1[C@H]3C4C5[C@@H]3C2[C@@H]5[C@@H]14 101037053 PJIJKJXUQDQYDW-CUXBLVMZSA-N 180.250 2.619 0 40 AFAB CC(C)CC[C@@H](C(=O)O)C1CCC1 217691501 MQQFFLQGWOYQQM-SNVBAGLBSA-N 184.279 2.924 0 40 AFAB CCCCNc1ccnn1C(C)C 256052884 PAOGXQXKZRVQKK-UHFFFAOYSA-N 181.283 2.676 0 40 AFAB Oc1c(F)ccc(Cl)c1Cl 2527799 ODZXPXPRCGLXRT-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB CC(C)COc1ccc([C@H](C)O)cc1 12506432 ISIRRYYGTXHVRQ-JTQLQIEISA-N 194.274 2.775 0 40 AFAB in-vitro C[C@H](N)Cc1ccc2ccccc2c1 19406573 UPQSZFKXKRKCGZ-JTQLQIEISA-N 185.270 2.730 0 40 AFAB in-vivo O=C1C[C@@H]2CC[C@H]1c1ccccc12 32158833 JTAWEGXLKGECMT-KWQFWETISA-N 172.227 2.620 0 40 AFAB Cc1cc(=O)[nH]cc1SC(C)(C)C 72223771 WGKHOGUDRSLHMY-UHFFFAOYSA-N 197.303 2.574 0 40 AFAB CCCC1(C)CCC(N)CC1 162576851 ACOZGILOWFHBPB-UHFFFAOYSA-N 155.285 2.694 0 40 AFAB CCCC1CCCC1 1699409 KDIAMAVWIJYWHN-UHFFFAOYSA-N 112.216 2.977 0 40 AFAB C[C@@H](Cc1ccccc1Cl)C(=O)O 9280438 CBKRIEHLKJRGGM-ZETCQYMHSA-N 198.649 2.603 0 40 AFAB in-vitro CCOc1ccccc1C(=O)CC 19475197 CQTBQSNYDNMRTP-UHFFFAOYSA-N 178.231 2.678 0 40 AFAB NC1(c2cc(F)ccc2F)CCCC1 33487326 YONVYINFQLCKJF-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB S=c1[nH]ccc2ccsc12 34342819 JHQICVSZKZQLFP-UHFFFAOYSA-N 167.258 2.959 0 40 AFAB CN[C@H](c1ccccc1)C(C)C 35117343 JWEORWDKFFDSLK-NSHDSACASA-N 163.264 2.603 0 40 AFAB in-vitro Cc1c(Cl)cccc1C[C@H](C)O 38950195 BSGSYZPPUOURHP-ZETCQYMHSA-N 184.666 2.572 0 40 AFAB CN[C@H]1CCc2ccc(Cl)cc21 42405175 MDCGEWCRGNLLKV-JTQLQIEISA-N 181.666 2.547 0 40 AFAB C=Cc1ccc(N(CC)CC)nc1 72225268 ZEJAHZQFWNDMEM-UHFFFAOYSA-N 176.263 2.571 0 40 AFAB Cc1ccc2c(N)ccc(Cl)c2n1 145858904 VVEOAJAOORJPFT-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCNC(=O)c1ccc(C(C)C)cc1 1570890 SQHUAFXTZHJUAQ-UHFFFAOYSA-N 191.274 2.560 0 40 AFAB O=C1CC[C@@H]2CCc3cccc1c32 1726959 KEXODQAKDQJLQM-VIFPVBQESA-N 172.227 2.693 0 40 AFAB CC(C)CC(=O)SC(C)C 5360201 KMXYCSRBFGUVHW-UHFFFAOYSA-N 160.282 2.701 0 40 AFAB C=C=C(OC=C)C(C)(C)C 5379471 XRWMUHXPBMSTDD-UHFFFAOYSA-N 138.210 2.861 0 40 AFAB Cc1ccc([C@H](N)C(C)C)cc1 9245910 DCGCLQGIZXOQQO-LLVKDONJSA-N 163.264 2.651 0 40 AFAB CC(N)(c1ccccc1)c1ccccc1 37379212 XADXWWLTECVAAE-UHFFFAOYSA-N 197.281 2.909 0 40 AFAB in-vitro CC(C)(CO)Cc1ccc(Cl)cc1 49811933 MIDOIZFNQCKOKU-UHFFFAOYSA-N 198.693 2.901 0 40 AFAB C[C@@H]1C[C@H]1c1ccccc1 49984554 OXZUHSZKOFUBFW-PSASIEDQSA-N 132.206 2.810 0 40 AFAB in-vitro C[C@H](O)C1(c2cccc(Cl)c2)CC1 84360665 DIBVFAFUQQOYKY-QMMMGPOBSA-N 196.677 2.752 0 40 AFAB Fc1ccc(OC(F)(F)F)cc1F 95215474 FWWOBFYWVKAXNS-UHFFFAOYSA-N 198.090 2.863 0 40 AFAB CCc1ccc(C(=O)C(F)F)cc1 95916924 QNSXHQYRHGYREL-UHFFFAOYSA-N 184.185 2.697 0 40 AFAB c1cncc(-c2cccs2)c1 334312 ZHBLIWDUZHFSJW-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB in-vitro Cc1ccc2ncccc2c1C 967167 LPBZCHAUVPUVRY-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CC[C@@H](C)Sc1snnc1C 1388095 NUQFMCMHBXFRNA-RXMQYKEDSA-N 188.321 2.737 0 40 AFAB COc1ccc(C2CC2)cc1OC 5880326 RWKOXGSVFPOELN-UHFFFAOYSA-N 178.231 2.581 0 40 AFAB CC[C@H](O)c1cc(F)c(F)c(F)c1 43391893 BALRYTZDUCPHQI-QMMMGPOBSA-N 190.164 2.547 0 40 AFAB CC[C@H](O)c1ccc(SC)cc1 71453276 QEFRVWYUEKHSJO-JTQLQIEISA-N 182.288 2.852 0 40 AFAB CC(C)c1nccc2[nH]ccc12 89220497 TVPBQWALLWZLPD-UHFFFAOYSA-N 160.220 2.686 0 40 AFAB CSc1cccc(F)c1C 95729848 XUJLVNXKKLKJNK-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB C1CCCC([C@@H]2CCCNC2)CC1 98213721 BADBECODTIZGJS-GFCCVEGCSA-N 181.323 2.956 0 40 AFAB C1CC2CCC(C1)CC2 2557573 GNTFBMAGLFYMMZ-UHFFFAOYSA-N 124.227 2.977 0 40 AFAB CCCc1ccc([C@@H](C)O)cc1 12506475 AWOFDBUEQBAWBO-SECBINFHSA-N 164.248 2.692 0 40 AFAB biogenic,in-vitro C/C=C/SCCC 14679957 RKVNNVDQIVWRNA-HWKANZROSA-N 116.229 2.663 0 40 AFAB endogenous,in-man CC(C)c1cnc(Cl)nc1Cl 22199463 WZJYQYUSMHGHAI-UHFFFAOYSA-N 191.061 2.907 0 40 AFAB CCCCCC(C)(C)CN 54634461 AFYUBCQPUVSMBC-UHFFFAOYSA-N 143.274 2.552 0 40 AFAB in-vitro CC(C)Sc1nc(C(C)(C)C)n[nH]1 58439419 FLFYUKMWNFZHOD-UHFFFAOYSA-N 199.323 2.603 0 40 AFAB CC[C@@H](O)c1cc(F)cc(Cl)c1 95729350 XSPAXMHEBJPCEX-SECBINFHSA-N 188.629 2.923 0 40 AFAB O=C(c1nccs1)C1CCCCC1 95739870 MVXGATVFKSBZAZ-UHFFFAOYSA-N 195.287 2.906 0 40 AFAB CCc1cccc([C@@](C)(O)C2CC2)c1 96543368 HBFLUTAHMDRQFF-ZDUSSCGKSA-N 190.286 2.867 0 40 AFAB Cc1ccc(NC[C@@H]2CC[C@H]2C)nc1 256055190 ZPZMDWVSAZZACE-MNOVXSKESA-N 190.290 2.848 0 40 AFAB Fc1ccc(N[C@@H]2CCC[C@@H]2F)nc1 307570178 YZLXZOQROIKNFG-DTWKUNHWSA-N 198.216 2.523 0 40 AFAB COC(=O)c1ccc2cccccc1-2 154482 HZDXGIMPRKMFDE-UHFFFAOYSA-N 186.210 2.578 0 40 AFAB biogenic C[C@@H]1N=C(c2ccccc2)S[C@@H]1C 1638433 DQSPCLCGGPBWGP-DTWKUNHWSA-N 191.299 2.957 0 40 AFAB CCC(=O)CCCc1ccccc1 5768059 VYHIWVYNVGQASJ-UHFFFAOYSA-N 176.259 2.988 0 40 AFAB CC[C@@H](C)NCc1cccs1 5907310 UPNAXMIPDHAVNJ-MRVPVSSYSA-N 169.293 2.636 0 40 AFAB CC[C@H](C)Oc1cc(C)ccc1N 20217266 SYOAADQLUAEKNC-VIFPVBQESA-N 179.263 2.755 0 40 AFAB Cc1c(N)cccc1C(C)C 34215151 MRRMWDRBFHYYLS-UHFFFAOYSA-N 149.237 2.701 0 40 AFAB Cc1c(C)c2c(c(C)c1O)C[C@@H](C)O2 34770360 GPPLHUABFZEVNF-ZCFIWIBFSA-N 192.258 2.641 0 40 AFAB CC(C)c1n[nH]c2ccccc12 39103744 DLYVQGSXLYYYLJ-UHFFFAOYSA-N 160.220 2.686 0 40 AFAB Cc1n[nH]c2c1[C@H]1CC[C@]2(C)C1(C)C 40174047 VZQDXPNNIQZTFL-PELKAZGASA-N 190.290 2.893 0 40 AFAB C[C@@H]1CCNc2cccc(F)c21 82403463 FYAXXHWSPZHWJH-SSDOTTSWSA-N 165.211 2.745 0 40 AFAB CC(C)(C)c1ccccc1NC=O 332326 BVCVZGWVTJXGEQ-UHFFFAOYSA-N 177.247 2.552 0 40 AFAB Cc1cccc([C@H]2CCCN2)c1C 19264530 GDTROIDATJNSAV-GFCCVEGCSA-N 175.275 2.728 0 40 AFAB in-vitro CNc1cccc(C(C)C)c1 20360484 SEIVPRPKTCSIQM-UHFFFAOYSA-N 149.237 2.852 0 40 AFAB in-vitro COc1cc2c(cc1C)CCCC2 34572087 NPVPOXJGMZMBNO-UHFFFAOYSA-N 176.259 2.882 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1cccc(F)c1 34973137 SABKZARPZLHYPY-QWRGUYRKSA-N 178.206 2.518 0 40 AFAB CCCC(=O)c1ccc(OC)c(F)c1 35423891 DNWUFWQUURELJJ-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CC(C)(C)[C@@H]1CCC(=O)[C@H](F)C1 36466527 FDEQGSUXDUOCAO-HTQZYQBOSA-N 172.243 2.740 0 40 AFAB CC(C)CC(=O)c1ccnc(Cl)c1 43210633 KBVKPIDUPAXUQD-UHFFFAOYSA-N 197.665 2.964 0 40 AFAB O=Cc1c(Cl)ccc2cccnc12 68590168 PAZMEPNMRCLGKV-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB in-vitro CCc1ccc(C(=O)OC)cc1Cl 82721146 XWEXJELGUOETAS-UHFFFAOYSA-N 198.649 2.689 0 40 AFAB CC1(C)CCc2ccsc2C1=O 107412582 VPAPYOSDIQGXGV-UHFFFAOYSA-N 180.272 2.903 0 40 AFAB Cc1sc2ccccc2c1CO 222991303 FAOIGRKLBGVLDO-UHFFFAOYSA-N 178.256 2.702 0 40 AFAB Cc1nc(C)c(COC2CCC2)s1 1888849455 STCSZSWKHILVEV-UHFFFAOYSA-N 197.303 2.829 0 40 AFAB c1cc2ncc3sccc3c2cn1 480996 WPUOLLPLHCWNRD-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB CC1(C)CC[C@@H]2CC(=O)O[C@@]2(C)C1 1725760 IXHLYRGVQLLKSG-KCJUWKMLSA-N 182.263 2.518 0 40 AFAB CCCc1ccc(OC)c(OC)c1 2168756 YXLFQKUIZVSIEP-UHFFFAOYSA-N 180.247 2.656 0 40 AFAB in-vitro Fc1cccc(F)c1-c1ccno1 2578082 AEQWOJOOAJZBRU-UHFFFAOYSA-N 181.141 2.620 0 40 AFAB in-vitro OCc1ccc(Oc2ccccc2)o1 5177668 UTPWFTKIYRTJLU-UHFFFAOYSA-N 190.198 2.564 0 40 AFAB Clc1ccc(NCC2CC2)nc1 21506930 UHEGMHVPVZTRSW-UHFFFAOYSA-N 182.654 2.557 0 40 AFAB CCOc1ccc(C(C)=O)c(C)c1 30769082 HFZOHXOACOCOKG-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB CCC(=O)Cc1cccc(Cl)c1 32007638 WXZRRRDXXMEZSO-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB Clc1ccc2c(c1)SCCN2 34112053 GNFFCUHBAUBJSM-UHFFFAOYSA-N 185.679 2.858 0 40 AFAB Cc1ccc([C@](C)(O)C(C)C)cc1 37379215 ZDTNWMLYMPDPRI-GFCCVEGCSA-N 178.275 2.859 0 40 AFAB C1CC[C@H]2NC3(CCCC3)C[C@@H]2C1 40449205 RDCPNVOJZPNZCF-WDEREUQCSA-N 179.307 2.851 0 40 AFAB CCCc1cc(C=O)ccc1OCC 42784117 JPEWVCYUMGOLFI-UHFFFAOYSA-N 192.258 2.850 0 40 AFAB in-vitro CC(=O)c1cc(Cl)cnc1Cl 43827844 GIKHEKSYQNRJRD-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB in-vitro NC1(c2ccccc2Cl)CCC1 44269645 BUQNXOFUXDRKGQ-UHFFFAOYSA-N 181.666 2.678 0 40 AFAB in-vitro CCc1csc(-c2ccoc2)n1 71921685 JWDKWEBKAAQBCI-UHFFFAOYSA-N 179.244 2.966 0 40 AFAB CC[C@@H](N)c1cnc(SC)cc1C 72223038 XJKZEKWQFNZDBR-SECBINFHSA-N 196.319 2.522 0 40 AFAB Cc1sc2ccccc2c1CN 82870056 RLWSVVDNTIPVOQ-UHFFFAOYSA-N 177.272 2.668 0 40 AFAB Oc1noc(-c2ccccc2)c1Cl 96529652 OPIPZCZPEIQXSO-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB Cc1cc(C)c(C[C@H](C)O)cc1C 96543465 WDYTXDLWSUYOOZ-NSHDSACASA-N 178.275 2.535 0 40 AFAB Cc1ccccc1Nc1ncccn1 141400695 ZPWCNAVSWGDONR-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB CN1CCC[C@@H]1c1ccnc(Cl)c1 238349105 VDTPHLHZTNRONB-SECBINFHSA-N 196.681 2.502 0 40 AFAB Cc1ccc(O)c2occ(C)c12 1707823 VCKJVUHCASHGIN-UHFFFAOYSA-N 162.188 2.755 0 40 AFAB CC[C@@H](C(=O)OC)C1CCCCC1 1708369 RCYYXYWVLKXHNT-SNVBAGLBSA-N 184.279 2.766 0 40 AFAB C[C@](O)(c1cccc(Cl)c1)C1CC1 1719478 ARMDJMJHMSKXQH-LLVKDONJSA-N 196.677 2.958 0 40 AFAB CCC[C@H](C)CCC(C)=O 2032943 UPVLGOPSYZTLGB-QMMMGPOBSA-N 142.242 2.792 0 40 AFAB O=[P@@]1(c2ccccc2)C=CCC1 3199949 YUQUHJGNZFFDAA-LBPRGKRZSA-N 178.171 2.592 0 40 AFAB CCC(C)(C)NC(=O)c1ccsc1 36397016 ZFYVWVXIZICOMJ-UHFFFAOYSA-N 197.303 2.667 0 40 AFAB Nc1[nH]nc(C2CC2)c1-c1ccccc1 36935484 SUYSYRPYNFPWJT-UHFFFAOYSA-N 199.257 2.536 0 40 AFAB in-vitro Clc1ncccc1NCC1CC1 36982992 FCLPHGLCHCUBEJ-UHFFFAOYSA-N 182.654 2.557 0 40 AFAB Cc1ccc(-c2ncccc2C)nc1 45028433 SFEVLYYOGYVOPQ-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB Clc1cc(Cl)c2nccnc2c1 96234783 LOQKZEVMFJEELH-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB CCCc1ccc(CNCC(C)C)[nH]1 226020504 IVPZUTTZTMMZAX-UHFFFAOYSA-N 194.322 2.713 0 40 AFAB C[C@]12CC3CC(C(=O)O)(C1)C[C@@]2(C)C3 3181870 UXJDEUXRGGPMGV-XZNFRSMWSA-N 194.274 2.678 0 40 AFAB CC1CCCC(=O)CCC1 5014657 QEQGODROSNAPQO-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB CCN1CCCC[C@@H]1c1ccco1 60261871 XGYSLOUFQZVULX-SNVBAGLBSA-N 179.263 2.827 0 40 AFAB Cc1cncc(C=O)c1-c1ccccc1 71254845 ZJWXYGQYANLMIN-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB Cc1ccc2cccc(C=O)c2c1 71256737 KPTJFNWVWKKZHP-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CC[C@]1(C)C[C@H](N)c2ccccc2O1 82162656 GRSLNYGHBQAPEG-CMPLNLGQSA-N 191.274 2.638 0 40 AFAB c1ccc2c(c1)C1[C@H]3C4C5[C@@H]3C2[C@H]5[C@@H]14 101037051 PJIJKJXUQDQYDW-SJVZNBRFSA-N 180.250 2.619 0 40 AFAB CC[C@@H]1c2cc[nH]c2C[C@@H](C)N1CC 223711672 MWRUNZOOURDZSW-BXKDBHETSA-N 192.306 2.732 0 40 AFAB CC1CC(c2cscn2)C1 575421920 DBOKBPGFZOAXND-UHFFFAOYSA-N 153.250 2.657 0 40 AFAB C1=CC[C@H]2C=CC[C@@H]2C1 1849916 UFERIGCCDYCZLN-IUCAKERBSA-N 120.195 2.529 0 40 AFAB in-vitro CC1CCC2(CC1)OCC[C@@H](C)O2 4661804 LKMFSLLYLIIRFZ-HSOILSAZSA-N 184.279 2.718 0 40 AFAB CC(C)Cc1cc(C(F)(F)F)n[nH]1 26547617 HLBQLBKHFUQCDT-UHFFFAOYSA-N 192.184 2.627 0 40 AFAB CC(C)c1ccc([C@@H]2C[C@@H]2N)cc1 32006838 NPJVJYLURDCJGT-RYUDHWBXSA-N 175.275 2.625 0 40 AFAB CC[C@H](N)c1cnc(SC)cc1C 72223037 XJKZEKWQFNZDBR-VIFPVBQESA-N 196.319 2.522 0 40 AFAB CC[C@H](C(=O)O)C1CCC(C)CC1 82393126 UCEKYJVEUDUTHH-RTBKNWGFSA-N 184.279 2.924 0 40 AFAB in-vitro Cc1ccc([C@H](C)N)c(OC(C)C)c1 82502110 NNGUHQZMQPDEPG-JTQLQIEISA-N 193.290 2.802 0 40 AFAB Oc1ccc(O)c2c1[C@@H]1C=C[C@@H]2CC1 100518761 KPVRUCZEWXEFJB-HTQZYQBOSA-N 188.226 2.629 0 40 AFAB C/C=C/S/C=C/C 5132893 RJDJXOBGMMKPMH-GGWOSOGESA-N 114.213 2.787 0 40 AFAB endogenous,in-man CCC[C@@](C)(CC)NC(=O)OCC 5560850 FXVHZHGAYVEONZ-SNVBAGLBSA-N 187.283 2.701 0 40 AFAB CC[C@@H](C)Oc1ccc(F)cc1N 37715654 SUSLDRZBJFOFBF-SSDOTTSWSA-N 183.226 2.585 0 40 AFAB CC(=O)C1CCCCCC1 39264079 RMPAGSFYXVSYTN-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB in-vitro N#CNc1cccc(Cl)c1Cl 40545479 IZDVGPQJUQOKSI-UHFFFAOYSA-N 187.029 2.886 0 40 AFAB CCC(CC)Nc1cccc(F)n1 40711868 ACMNQSZELIKEOK-UHFFFAOYSA-N 182.242 2.821 0 40 AFAB Sc1cccc(CN2CCCC2)c1 45206630 QDVOYNRATMOAIT-UHFFFAOYSA-N 193.315 2.571 0 40 AFAB C[C@]1(c2ccc(Cl)cc2)CCNC1 51955030 IVXXPGPWYARBMZ-NSHDSACASA-N 195.693 2.591 0 40 AFAB COc1cccc2ccc(C=O)cc12 71256852 XSYDCPIHIFFZRU-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB CO[C@H](C)c1ccc(F)cc1 71405429 QJVVITCWTCLUAK-SSDOTTSWSA-N 154.184 2.533 0 40 AFAB CC1(C)CCc2cccnc2C1 72207408 LDRNGESLATXCHM-UHFFFAOYSA-N 161.248 2.597 0 40 AFAB C=Cc1cncc(C(F)F)c1 209825674 SPBZDSMXQPYYCS-UHFFFAOYSA-N 155.147 2.662 0 40 AFAB N#[N+]c1ccccc1Br 5201712 KHXDKIIBAAQQED-UHFFFAOYSA-N 184.016 2.934 0 40 AFAB CCCC[C@@H](CC)C[C@H](C)O 5225172 GVKBTEISGUWZEJ-VHSXEESVSA-N 158.285 2.974 0 40 AFAB c1ccc2c(C3CNC3)cccc2c1 20596541 WKNNXJJYQUMULW-UHFFFAOYSA-N 183.254 2.527 0 40 AFAB Fc1ccc2onc(Cl)c2c1 34559476 NXXMYNTVLHIRDD-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB Clc1cccc2ncsc12 45238186 RXEDQOMFMWCKFW-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB CC(=O)c1c[nH]c2ccc(C)cc12 71487593 HLLSLFIMBXEYCB-UHFFFAOYSA-N 173.215 2.679 0 40 AFAB Cc1cc(C(C)(C)O)ccc1Cl 95739224 KRCTWYYYVTWQRH-UHFFFAOYSA-N 184.666 2.876 0 40 AFAB CCCCCCC1CC(=O)CC(=O)C1 100294238 KUTNVHBPCLHKAN-UHFFFAOYSA-N 196.290 2.895 0 40 AFAB CCn1c(C=O)ccc1CC(C)C 226022653 BHSIYCRIDWEHSW-UHFFFAOYSA-N 179.263 2.519 0 40 AFAB Cc1ccc(C(=O)C(F)F)c(F)c1 307449472 QZUKOLRPRGRSPC-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB CC(C)(C)[N@@]1C[C@H]1c1ccccc1 2049251869 MVWNEMYDQHKAFY-AAEUAGOBSA-N 175.275 2.842 0 40 AFAB Nc1cccc2c1-c1ccccc1C2 1580932 NNHRVRJFHLVIIV-UHFFFAOYSA-N 181.238 2.840 0 40 AFAB C[C@H]1CC=CC(C)(C)C1 1699423 GQVLBFQEABXQDC-QMMMGPOBSA-N 124.227 2.999 0 40 AFAB biogenic,in-vitro CCCCC(=O)N1CCCC[C@H]1C 5217933 DZRGDEPMXZTWHH-SNVBAGLBSA-N 183.295 2.578 0 40 AFAB COc1ccc([C@@H](C)NC2CC2)cc1 22143940 PXHJTFNYOXIMSN-SECBINFHSA-N 191.274 2.508 0 40 AFAB NCc1ccc(-c2ccccc2O)cc1 33427222 RVZLNAFRTQWDFX-UHFFFAOYSA-N 199.253 2.518 0 40 AFAB CC(C)c1cc(F)ccc1N 75839279 FMMUTMKYMXTICX-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB C/C=C(/C)[C@H](C)CC 79979452 FMNLVKMLDPGPRY-GRKOMRHMSA-N 112.216 2.999 0 40 AFAB c1cc2c3c(cc4[nH]cnc4c3c1)CC2 85391588 DIUUQIFMLLDBSZ-UHFFFAOYSA-N 194.237 2.815 0 40 AFAB Cc1ccc2c(C)c(F)cc(O)c2n1 85399581 YNLDLAUHFRFOBQ-UHFFFAOYSA-N 191.205 2.696 0 40 AFAB O=C(O)c1ccc2[nH]cc(Cl)c2c1 95629091 MZUYNTLMQOTJOQ-UHFFFAOYSA-N 195.605 2.520 0 40 AFAB CC[C@@H](C)[C@H]1N=C(C)[C@@H](C)S1 100048375 FLBOQJFNAYJWIA-VDAHYXPESA-N 171.309 2.955 0 40 AFAB Cc1ccc([C@H]2C[C@@H]2c2cc[nH]n2)cc1 575422878 JYIDZYXACVPARA-NEPJUHHUSA-N 198.269 2.989 0 40 AFAB COc1cc2ccsc2cc1OC 1512108 KLQSAAONLQIKDE-UHFFFAOYSA-N 194.255 2.919 0 40 AFAB CCCCC(=O)N1[C@@H](C)CCC[C@@H]1C 1733467 HUZJPSYHYYHQHB-QWRGUYRKSA-N 197.322 2.966 0 40 AFAB CC(C)CC(=O)[C@@H](C)C(C)C 2046510 ADCMLYKEZQPOKL-VIFPVBQESA-N 156.269 2.894 0 40 AFAB CC/C=C/C/C=C/CCOC(C)=O 2384578 CMNKZQXSZSHGNF-AOSYACOCSA-N 182.263 2.852 0 40 AFAB Cc1ccc([C@@H]2CCCC(=O)C2)o1 3851992 IGZFAEOSTUHGIX-SECBINFHSA-N 178.231 2.815 0 40 AFAB C[C@H]1CC=CC[C@H]1[C@@H]1OCC[C@@H](C)O1 4430205 VORKUBWUYLEKDS-IRCOFANPSA-N 196.290 2.740 0 40 AFAB CCCC[C@H](O)C(CC)CC 5821671 WXJDPIWUPZLVSF-JTQLQIEISA-N 158.285 2.974 0 40 AFAB CCNc1ccc(F)c(F)c1F 19907714 JQXJDOZCQCWFLH-UHFFFAOYSA-N 175.153 2.536 0 40 AFAB CCCCCc1nc(C(=O)O)cs1 36220717 MHVIMKREDSFNGW-UHFFFAOYSA-N 199.275 2.574 0 40 AFAB CC[C@H](O)c1cc(C)cc(C)c1 37746058 JPKKFIDRQWGJFM-NSHDSACASA-N 164.248 2.747 0 40 AFAB CC(=O)c1c[nH]c2ccc(F)cc12 71487602 FYSYTQMPBWFSBB-UHFFFAOYSA-N 177.178 2.510 0 40 AFAB C[C@H](O)c1cc(F)cc(Cl)c1 91251971 VETMHTUJMCLQPS-YFKPBYRVSA-N 174.602 2.532 0 40 AFAB CO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100614484 ZRHVOKYSOWTPIG-FXPVBKGRSA-N 168.280 2.848 0 40 AFAB Cc1cn(C)c2cc(Cl)cnc12 953057339 BEZBWEJJVDQVSS-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB CC[C@H]1CCCCCC1=O 4683345 NAFAJFUPGSGMJP-QMMMGPOBSA-N 140.226 2.546 0 40 AFAB CC(C)[C@H]1NCCc2ccccc21 5284977 ZGSAVXFMPOZYTJ-GFCCVEGCSA-N 175.275 2.529 0 40 AFAB in-vitro Cc1coc(-c2ccccc2)n1 14989001 KIDJISUVJMVGAN-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB CCCN[C@@H](C)c1ccc(F)cc1 19515860 ARLKPYRUMJJANB-VIFPVBQESA-N 181.254 2.886 0 40 AFAB CCNc1cc(Cl)ccc1F 35083584 QEZRVMQSPYPNMS-UHFFFAOYSA-N 173.618 2.911 0 40 AFAB Fc1ccc(CNCC2CCC2)cc1 37180360 NWHHGVOFEYDSBW-UHFFFAOYSA-N 193.265 2.715 0 40 AFAB N[C@@H](c1ccccc1Cl)C1CC1 38078513 NCKICKFFBOGNQM-SNVBAGLBSA-N 181.666 2.750 0 40 AFAB c1cc2cc([C@H]3CCCN3)ccc2[nH]1 72201555 XJVQIOCTSSKLQX-LLVKDONJSA-N 186.258 2.592 0 40 AFAB CCCOc1cc([C@H](C)O)ccc1F 95739622 UQMWGPAKIYZGIS-QMMMGPOBSA-N 198.237 2.668 0 40 AFAB CCOCC(C)(C)C(F)(F)F 1083807941 GFSCSENQTMVBLG-UHFFFAOYSA-N 170.174 2.611 0 40 AFAB CCc1nc2ccccc2n1CC 572608 IGBHTEKXXXSNSX-UHFFFAOYSA-N 174.247 2.619 0 40 AFAB Clc1ccc(C2OCCCO2)cc1 1621045 LMVCINGLGLOSPM-UHFFFAOYSA-N 198.649 2.776 0 40 AFAB CC(C)C(O)(C(C)C)C(C)C 1638510 IFXNWIUSZUHIDG-UHFFFAOYSA-N 158.285 2.686 0 40 AFAB in-vitro O=C(c1ccco1)c1cccs1 2173475 LLLCJGKJDFRBPQ-UHFFFAOYSA-N 178.212 2.572 0 40 AFAB Cc1ccc(O)c(C/C=C/Cl)c1 3164015 YWASPXAVAGDMAT-QHHAFSJGSA-N 182.650 2.996 0 40 AFAB C[C@@H]1CC[C@@H](C)N1c1ccccc1N 8703827 OHABGCYIWHNTLE-NXEZZACHSA-N 190.290 2.646 0 40 AFAB Cc1ccc(CN[C@@H](C)C(C)C)o1 20306232 JJERUQCXCYOHIK-JTQLQIEISA-N 181.279 2.722 0 40 AFAB C[C@H]1C[C@@H]1c1ccc(CNC2CC2)o1 22216445 HNYUESMNEYITJE-KWQFWETISA-N 191.274 2.655 0 40 AFAB in-vitro CCC(=O)c1ccc(OC)cc1Cl 36767422 HHDAYCKDBOAYPQ-UHFFFAOYSA-N 198.649 2.941 0 40 AFAB Cc1ccc(C)c2oc(C=O)cc12 39147853 DOPXXMXFFWRALW-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB CCCc1ccc(OCC)c(C=O)c1 42784152 DKTKJBHQXJHYOT-UHFFFAOYSA-N 192.258 2.850 0 40 AFAB CCc1ccc([C@H]2CCCCN2)o1 68575321 PSUGMXOQESWPEZ-SNVBAGLBSA-N 179.263 2.657 0 40 AFAB in-vitro C[C@H]1CCN[C@H](C2CCCCC2)C1 70399733 LHIYBHRVQHZZTF-JQWIXIFHSA-N 181.323 2.955 0 40 AFAB NCc1ccccc1-c1ccsc1 82636334 BBLNZSAKQHEICV-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB Cc1ccc(C(=O)C(F)F)c(C)c1 95916821 JVKWKYDIZPMKSP-UHFFFAOYSA-N 184.185 2.751 0 40 AFAB C#CC1CCC(OC(F)(F)F)CC1 137346528 OOVVNYMMHABSDX-UHFFFAOYSA-N 192.180 2.715 0 40 AFAB FC(F)(F)CCC(F)(F)F 1847449 CXIGIYYQHHRBJC-UHFFFAOYSA-N 166.064 2.891 0 40 AFAB CC[C@@H](C)n1c(C)cc(C=O)c1C 9261767 QBQWLXXOHSLHTO-MRVPVSSYSA-N 179.263 2.888 0 40 AFAB CC(C)(C)c1ccc2c(c1)CCN2 37116760 DCWWFXGCBMZVFC-UHFFFAOYSA-N 175.275 2.952 0 40 AFAB in-vitro N[C@H]1C[C@H]1c1cccc2ccccc12 37381539 QSBCZQISIPLNNT-STQMWFEESA-N 183.254 2.654 0 40 AFAB C[C@H]1CSc2ccccc2N1 39017441 OFUZAVQYAIEYET-ZETCQYMHSA-N 165.261 2.593 0 40 AFAB in-vitro COC(=O)[C@@H](C)c1cccc(Cl)c1 52248393 JQQFQGADNSHPPM-ZETCQYMHSA-N 198.649 2.617 0 40 AFAB in-vitro Cc1cc([C@](C)(O)C2CC2)ccc1F 55192134 XKPVOPQUVGKTLS-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB Cc1ccc2c(C)c(F)ccc2n1 85399560 ATWVWVWZFFCWOV-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB CCCCCC1(C(C)=O)CC1 96509240 ZEHHQORVHGHFRT-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB OCc1cc2sccc2cc1F 1083812517 MWIXPLKGFMTKAN-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB CSc1ccc(C)s1 6071289 VSUGUKXAAPOFPQ-UHFFFAOYSA-N 144.264 2.778 0 40 AFAB endogenous,in-man CCSc1cccs1 32166852 XLEZAQDRMZZJTO-UHFFFAOYSA-N 144.264 2.860 0 40 AFAB Cc1cc(C=O)c(C)n1CC1CCC1 37180733 UEEMWAIIGGESIZ-UHFFFAOYSA-N 191.274 2.718 0 40 AFAB C1CC[C@@H]2CC3(CCCC3)N[C@H]2C1 40449210 RDCPNVOJZPNZCF-MNOVXSKESA-N 179.307 2.851 0 40 AFAB C[C@@H]1CCC(=O)[C@@H](C(=O)C(C)(C)C)C1 43651417 TXBOVKTZHPQCOK-BDAKNGLRSA-N 196.290 2.607 0 40 AFAB CC[C@@H](C)C[C@@](C)(CC)C(=O)O 54633835 ZBLXSGOBZUKXBT-PSASIEDQSA-N 172.268 2.924 0 40 AFAB Cc1cc(Cl)c2ncn(C)c2c1 73634221 ZDKIRVTVBHVKFW-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB CC(=O)CC(=O)c1cccc(Cl)c1 100606535 NAVKHJDRCGTULV-UHFFFAOYSA-N 196.633 2.502 0 40 AFAB in-vitro C[C@@]12C=CCC[C@@H]1CC(=O)CC2 1657049 AZIVURUBLCCCKL-KOLCDFICSA-N 164.248 2.712 0 40 AFAB CC(/C=C\c1ccccc1)=C/C(=O)O 4729295 QBUCMPDJJMSFCR-QRLRYFCNSA-N 188.226 2.731 0 40 AFAB CC[C@@H](N)c1cc(C)ccc1C 19971522 XPMSOVRYPXMULZ-LLVKDONJSA-N 163.264 2.713 0 40 AFAB in-vitro COc1ccc(/C=C\Cl)cc1 33431408 XURGFZNIMRDEBA-SREVYHEPSA-N 168.623 2.905 0 40 AFAB O=C(O)[C@H]1CC12CCCCCCC2 34060924 NKXDXWMYHLNMEM-SECBINFHSA-N 182.263 2.822 0 40 AFAB CC[C@@H](C)C(=O)c1ccc(OC)cc1 36941990 VASTZFXIPBJXFK-SECBINFHSA-N 192.258 2.924 0 40 AFAB Nc1nsc2cc(Cl)ccc12 39207226 LEACCYVBERSINY-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB CCN1CCCC[C@H]1c1ccoc1 72221613 AKQVHHXYOGEIOX-NSHDSACASA-N 179.263 2.827 0 40 AFAB Cc1ccc(N(C)C(=O)C(C)C)cc1 82367160 GYXHTKZVPMDHQT-UHFFFAOYSA-N 191.274 2.614 0 40 AFAB in-vitro CC(C)/C=C\C(C)C 83260350 KNCMKWVOMRUHKZ-WAYWQWQTSA-N 112.216 2.855 0 40 AFAB CC1(C)CCC([C@H](F)C(=O)O)CC1 88157516 SEEDYNYLMJFWRV-QMMMGPOBSA-N 188.242 2.626 0 40 AFAB Nc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1 102179576 VBZLFXXQNYUVQX-BIIVOSGPSA-N 194.303 2.629 0 40 AFAB in-vitro CCC(=O)c1ccc2c(c1)CCC2 1395043 XWHULFGKSFGDAD-UHFFFAOYSA-N 174.243 2.768 0 40 AFAB Cc1ccc(C(C)(C)O)c(C)c1 1764653 GZCAOBKBHBLCNA-UHFFFAOYSA-N 164.248 2.531 0 40 AFAB CCCCC(=O)NCc1cccs1 6039703 ATHBTGFMGQWPPM-UHFFFAOYSA-N 197.303 2.555 0 40 AFAB Cc1cc(CO)c(-c2ccccc2)o1 12370404 VZFFMWAZPODJRX-UHFFFAOYSA-N 188.226 2.747 0 40 AFAB in-vitro COc1ccc(OC/C=C/Cl)cc1 16889871 HXVMXGLNAXIIEF-FARCUNLSSA-N 198.649 2.827 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1ccc(C)cc1 20392246 RSRIUYJBNCLNQB-NEPJUHHUSA-N 174.243 2.688 0 40 AFAB CCOC(=O)c1ccc(Cl)c(C)c1 21303591 IVTUZGLCHFFWTG-UHFFFAOYSA-N 198.649 2.825 0 40 AFAB O=C(c1ccsc1)C1CCC1 39326044 XOYDROZJJKEHIY-UHFFFAOYSA-N 166.245 2.731 0 40 AFAB CCc1cccc([C@H](O)CC)c1 83574205 CKYXBLYZASDZTE-LLVKDONJSA-N 164.248 2.692 0 40 AFAB C[C@]1(Cc2ccc(F)cc2)CCCN1 85698330 RGMHMTZMDCMTJL-GFCCVEGCSA-N 193.265 2.510 0 40 AFAB CC(C)[C@@H](C)NC(=O)C1CCCCC1 141046421 LOVCLTMRBJIHLK-SNVBAGLBSA-N 197.322 2.727 0 40 AFAB C[C@@H]1CC[C@H]1COc1ccccc1N 242718390 XMACAAXZENZPJG-ZJUUUORDSA-N 191.274 2.694 0 40 AFAB Clc1cnccc1N1CCCCC1 306149748 BJAVWXRTOPNDOJ-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB C=CP(C=C)C=C 2560549 OZHUWVSXUOMDDU-UHFFFAOYSA-N 112.112 2.899 0 40 AFAB in-vitro c1ccc(CC[C@@H]2CCCO2)cc1 4991678 QCZYZCPNBMWKTK-LBPRGKRZSA-N 176.259 2.798 0 40 AFAB CCCCC[C@H](C)CCO 34275319 CLFSZAMBOZSCOS-VIFPVBQESA-N 144.258 2.585 0 40 AFAB COc1cccc2c(C=O)cccc12 34604410 GZQNWVZECIRJHP-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB in-vitro C=Cc1ccc2[nH]ccc2c1 39253841 ASAAYQMSBGYWLR-UHFFFAOYSA-N 143.189 2.811 0 40 AFAB Cc1cc(C)c2cc(C(=O)O)oc2c1 39647199 RYPIRYIQTPHBCI-UHFFFAOYSA-N 190.198 2.748 0 40 AFAB O=Cc1ccncc1-c1ccccc1 47212114 BHGPMFQMCPNBBB-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB CC(C)c1ccc(F)cc1C(=O)O 82667881 OVJGVDMSIUDAJG-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB Fc1cc(F)cc(OC2CC2)c1 95709785 DZBAABWFQKZQJS-UHFFFAOYSA-N 170.158 2.506 0 40 AFAB CC(C)[C@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2 101617096 SCQPNHBDFCWGNA-FIQHERPVSA-N 181.323 2.809 0 40 AFAB CC[C@H](C(C)=O)c1ccccc1 2045630 PJRUAOVJGCVPRC-LLVKDONJSA-N 162.232 2.769 0 40 AFAB CC/C=C/C/C=C\CCCO 13433458 NKODDQZVUPANMP-FDTUMDBZSA-N 154.253 2.671 0 40 AFAB endogenous,in-man Cc1cc(C)c2c(c1)[C@H](N)CCC2 19727397 AFGINELSVWJKHB-GFCCVEGCSA-N 175.275 2.640 0 40 AFAB O=C1CCC[C@@H](Cc2ccccc2)C1 32158593 HAGFSCDMVBLDET-LBPRGKRZSA-N 188.270 2.988 0 40 AFAB in-vitro Cc1ccc(N)c(Cl)c1Cl 39643367 YAPLMJQCTRFXQZ-UHFFFAOYSA-N 176.046 2.884 0 40 AFAB in-vitro Cc1nc2cc(N)ccc2n1C(C)C 52852250 JKXMTCVKOCPKAH-UHFFFAOYSA-N 189.262 2.508 0 40 AFAB CC[C@H](N)CSc1ccccc1 58035689 YEELLYVNKHEHJV-VIFPVBQESA-N 181.304 2.516 0 40 AFAB in-vitro Cc1cc(SC(C)(C)C)c[nH]c1=O 72222727 BKEKXQDMKKNMGI-UHFFFAOYSA-N 197.303 2.574 0 40 AFAB c1ccc([C@H]2CCCCNC2)cc1 74934269 LLRVWGRIEDLUHM-LBPRGKRZSA-N 175.275 2.544 0 40 AFAB in-vitro Clc1cncc(-c2cccs2)n1 84025484 ZRJPQLRFJSALKJ-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCCC[C@H](CN)c1cccs1 1679367 SBIALDIUXMIBEW-SECBINFHSA-N 183.320 2.981 0 40 AFAB CC(Cl)=C(Cl)Cl 2016201 LIPPKMMVZOHCIF-UHFFFAOYSA-N 145.416 2.892 0 40 AFAB CCC12C[C@@H]3C[C@@H](CC(N)(C3)C1)C2 4141357 OVQNSGBYKOJYBK-ZYANWLCNSA-N 179.307 2.694 0 40 AFAB C[C@@H]1C(=O)CC[C@H]2CCCC[C@H]12 4916456 OATKSURGQMWHRL-IVZWLZJFSA-N 166.264 2.792 0 40 AFAB COc1ccc2c(c1)C=CCC2 16083251 SUSHJFGCRWJSAQ-UHFFFAOYSA-N 160.216 2.655 0 40 AFAB CCC[C@H](N)c1ccc(F)cc1 19414639 ZIQUQHBBALXDFL-JTQLQIEISA-N 167.227 2.626 0 40 AFAB in-vitro Cc1cccc2c3c([nH]c12)C(=O)CCC3 36420442 MYXBAASANSTUBM-UHFFFAOYSA-N 199.253 2.995 0 40 AFAB in-vitro CC[C@@H](C)c1nccc(Cl)n1 51690411 JMSJBHQIUSOCGL-ZCFIWIBFSA-N 170.643 2.644 0 40 AFAB FC(F)/C(Cl)=C\Cl 83312674 NZZOIMNOBUBWKQ-OWOJBTEDSA-N 146.951 2.571 0 40 AFAB CC[C@@](C)(O)c1ccc(OC)cc1C 83696305 RPTZXBJKUKFCPV-GFCCVEGCSA-N 194.274 2.621 0 40 AFAB C[C@H]1CC=CCN1C(=O)OC(C)(C)C 242390141 AAIOQVDUALRIDJ-VIFPVBQESA-N 197.278 2.572 0 40 AFAB Cc1ccc2cccc(O)c2c1 1687776 NSVIJCUSYBZPTA-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB in-vitro Clc1ncncc1-c1ccccc1 3852495 RKDLCPYEVZVXGD-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB in-vitro CC(=S)Nc1ccccc1F 5132406 DYGJPHMNBCNZHS-UHFFFAOYSA-N 169.224 2.585 0 40 AFAB CSc1c(C)cc(O)cc1C 5765162 JGFZITGNFAVSKU-UHFFFAOYSA-N 168.261 2.731 0 40 AFAB in-vitro NC1(Cc2ccc(Cl)cc2)CCC1 16764304 WOQGGJZUMQXWNG-UHFFFAOYSA-N 195.693 2.764 0 40 AFAB Cc1cc(Cl)c2cc(N)ccc2n1 26461081 DMZDGLMTCPDYNV-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCC(F)(F)c1ccc[nH]1 77011858 NJKGPMZPNJPBQM-UHFFFAOYSA-N 145.152 2.517 0 40 AFAB C/C=C\[C@@H]1OCC(C)(C)[C@H](C(C)C)O1 104367358 XYVOPPDFTDZQRJ-UQRGBAIESA-N 198.306 2.986 0 40 AFAB CC1(C)C[C@H]1[C@@H](N)c1ccccc1 218694309 HZACQSDBYIRMPI-QWRGUYRKSA-N 175.275 2.733 0 40 AFAB CSc1sc(C)cc1C=O 251270 WMHMBBVVMMDATQ-UHFFFAOYSA-N 172.274 2.591 0 40 AFAB O=C1CC(c2ccc(Cl)cc2)C1 2525579 QXGIEYARHGBPSL-UHFFFAOYSA-N 180.634 2.787 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@@H]1c1ccc(C)cc1 31829274 RSRIUYJBNCLNQB-NWDGAFQWSA-N 174.243 2.688 0 40 AFAB CCC(C)(C)[C@H]1CCCNCC1 35359191 NTAYNOPTHOKLKT-JTQLQIEISA-N 169.312 2.812 0 40 AFAB in-vitro Cc1ccccc1[C@H](N)C(F)(F)F 45206686 HBPCGCQLMHJYHR-QMMMGPOBSA-N 189.180 2.557 0 40 AFAB in-vitro FC[C@H]1CCCN1Cc1ccccc1 59555307 ABOUERVZECNFBI-GFCCVEGCSA-N 193.265 2.621 0 40 AFAB CC[C@H](O)Cc1ccc(C)cc1C 96543504 NTGFUMAXQPKGPW-LBPRGKRZSA-N 178.275 2.617 0 40 AFAB Clc1ccccc1C1OCCCO1 1566485 KTTHLCQZVJBPDW-UHFFFAOYSA-N 198.649 2.776 0 40 AFAB CN(C)c1ccc(C(F)F)cc1 32299446 RHWZABSJSJYUPX-UHFFFAOYSA-N 171.190 2.690 0 40 AFAB NCCc1cccc(-c2ccccc2)c1 33427065 IZSWCUFTYSKCIO-UHFFFAOYSA-N 197.281 2.855 0 40 AFAB CCNCCCCc1ccccc1 36947812 CJKHOQLCNBFFQT-UHFFFAOYSA-N 177.291 2.619 0 40 AFAB CCCC(=O)Cc1ccc(OC)cc1 38126196 TWWGBQSMFFPHME-UHFFFAOYSA-N 192.258 2.607 0 40 AFAB Nc1nc(Cl)c(Cl)cc1Cl 71256975 ARPWUZFIHQBDLT-UHFFFAOYSA-N 197.452 2.624 0 40 AFAB in-vitro C[C@@H](c1ccccc1)[C@@H]1CCCNC1 72208086 ZSHYKPWOOMTGRX-WCQYABFASA-N 189.302 2.790 0 40 AFAB CCCOc1ccc([C@H](C)O)cc1F 95739655 UAAJOIIWXVPRIA-QMMMGPOBSA-N 198.237 2.668 0 40 AFAB CCc1cc(N)ccc1-n1cccc1 226315047 DVUUVPIELXBZGA-UHFFFAOYSA-N 186.258 2.622 0 40 AFAB CC(C)=C(C(=O)O)c1ccccc1 173649 FDUUZPAQWRCHOZ-UHFFFAOYSA-N 176.215 2.565 0 40 AFAB CC1CCC2(CC1)O[C@@H](C)[C@H](C)O2 1566515 HRKSYKPUURBUCZ-UWVGGRQHSA-N 184.279 2.717 0 40 AFAB CC(=O)c1cc(C(C)(C)C)ccc1O 1632623 XOCANIQKLIKENC-UHFFFAOYSA-N 192.258 2.892 0 40 AFAB in-vitro CCCC[N+]1=C[C@@H](C)C[C@H](C)C1 1662160 JGQIRXQQSWOMCF-QWRGUYRKSA-N 168.304 2.546 0 40 AFAB C/C=C\C=C/COC(=O)C=C(C)C 17022390 VYUCYAFXDYNKFS-RZSVFLSASA-N 180.247 2.628 0 40 AFAB C[C@@H](CN)c1ccc(F)c(Cl)c1 41664032 GOMIJMOWCASBPD-LURJTMIESA-N 187.645 2.541 0 40 AFAB CCN(CC)c1cccc(Cl)n1 42783651 VQNKGKIYJFALNH-UHFFFAOYSA-N 184.670 2.581 0 40 AFAB in-vitro Cc1ccc(C)c(F)c1F 64219769 DYSJQUQJVBYIOT-UHFFFAOYSA-N 142.148 2.582 0 40 AFAB CCCCO[C@@H](C)OCCCF 72265706 MTUDFIHLVJTXDI-SECBINFHSA-N 178.247 2.525 0 40 AFAB CC(C)c1ccc(F)c(C=O)c1 82667920 LVYVCJKHCSIVOT-UHFFFAOYSA-N 166.195 2.762 0 40 AFAB Oc1cc(-c2ccc(Cl)cc2)no1 224339 GCBUVAWMSGDPCI-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB C[C@H]1CO[C@H](c2ccc(Cl)cc2)O1 1566483 RIMYEEXPYOOFOS-XVKPBYJWSA-N 198.649 2.774 0 40 AFAB CCC[C@@H](C)CNCc1cccnc1 20141314 QDHKPDSVXGGAQU-LLVKDONJSA-N 192.306 2.607 0 40 AFAB Cc1nnc(-c2c[nH]c3ccccc23)o1 21779245 UHWOXTBRTCBJEU-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB Cc1c([C@H](C)N)oc2ccccc12 21950001 RPFUXVGRERMSGL-QMMMGPOBSA-N 175.231 2.761 0 40 AFAB in-vitro Oc1cccc2c1-c1ccccc1CO2 39149065 NTPAQYZWMFVHSB-UHFFFAOYSA-N 198.221 2.952 0 40 AFAB CCc1cc(N)c(C(C)=O)cc1Cl 40441640 YNXQLHDKDJVUMS-UHFFFAOYSA-N 197.665 2.687 0 40 AFAB CNc1nc2c(Cl)cccc2s1 41651292 ICAWLEYCNOWRHI-UHFFFAOYSA-N 198.678 2.991 0 40 AFAB Cc1cc(F)ccc1[C@H]1CCC[C@@H]1O 55230424 ALCTVITYEKBQAS-NEPJUHHUSA-N 194.249 2.763 0 40 AFAB COC[C@H](C)Nc1cc(C)cc(F)c1 85729881 AFKRZJIIUCDDNB-VIFPVBQESA-N 197.253 2.581 0 40 AFAB Nc1cc(Cl)nc(Cl)c1Cl 91301628 HLANAZQMFUWUPB-UHFFFAOYSA-N 197.452 2.624 0 40 AFAB COc1cc(OC)cc(C2CC2)c1 116669113 QVDGZUWWQSDVNH-UHFFFAOYSA-N 178.231 2.581 0 40 AFAB CCc1cc(F)cc(CC)c1O 158294 HVGBJJQMGLTAAS-UHFFFAOYSA-N 168.211 2.656 0 40 AFAB Nc1ccc(C2SCCS2)cc1 160888 LVTRNWONBRLAEI-UHFFFAOYSA-N 197.328 2.747 0 40 AFAB in-vitro c1cncc(C2SCCCS2)c1 162642 AXNCOQBNSRCGQR-UHFFFAOYSA-N 197.328 2.950 0 40 AFAB c1ccc2oc(-c3ccncc3)nc2c1 2038723 NSTYHODPDRPTRO-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB Cc1cc2cccnc2cc1C 5765279 UJSRVVQKNSYGKS-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CC(C)C(=O)NCCC1=CCCCC1 5905899 OBONKSKYYLYYGA-UHFFFAOYSA-N 195.306 2.649 0 40 AFAB c1ccc2[nH]c(-c3ccoc3)nc2c1 13207305 KWLRSTOWOUHFQP-UHFFFAOYSA-N 184.198 2.823 0 40 AFAB in-vitro Cc1coc(-c2ccc(C)c(N)c2)n1 70622238 BWVRNWLKZVTBSK-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro Cc1cc2c(cc1C)CC=C2 90377049 RDAOPSHEXLLEKN-UHFFFAOYSA-N 144.217 2.873 0 40 AFAB CSc1cc(F)c(F)c(F)c1 95729800 IWHGLLPBSQPTMK-UHFFFAOYSA-N 178.178 2.826 0 40 AFAB CSC1=N[C@H]2CC(C)(C)[C@H]2C1 5425497 PXKWQOWPXIWVPH-BQBZGAKWSA-N 169.293 2.566 0 40 AFAB Nc1cc(Cl)sc1Cl 34144404 VPHRQMBXMALGBA-UHFFFAOYSA-N 168.048 2.637 0 40 AFAB CCOCCN[C@H](C)C1CCCCC1 37269170 LIPPNKDCEPGFPD-LLVKDONJSA-N 199.338 2.581 0 40 AFAB O[C@@H]1CCCc2[nH]c3ccccc3c21 58827324 TYKWLDFXWDPHRF-LLVKDONJSA-N 187.242 2.538 0 40 AFAB Fc1ccc(F)c2c(S)ccnc12 64875185 NEZGHVWPABVEEO-UHFFFAOYSA-N 197.209 2.802 0 40 AFAB CC(C)(C)c1cccc2c1NCC2 64875619 MCJCSQJHZOJQTK-UHFFFAOYSA-N 175.275 2.952 0 40 AFAB FC(F)(F)c1ccc2c(n1)N=NC2 71257038 UGJPRWUZTWQYDC-UHFFFAOYSA-N 187.124 2.698 0 40 AFAB CC(C)COc1cc(F)ccc1C=O 95730463 SZSGKQGBDHDHID-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB O[C@H]1CC[C@@]23C=C[C@]2(CCCC3)C1 104282265 QFYIUKGKAKXHIP-SDDRHHMPSA-N 178.275 2.648 0 40 AFAB Clc1ccccc1CC1COC1 257198000 PRLOXHZOWRKOBY-UHFFFAOYSA-N 182.650 2.529 0 40 AFAB COC(C[C@@H]1CC=C(C)C1(C)C)OC 1710046 HKVDRKISWRYMIT-JTQLQIEISA-N 198.306 2.988 0 40 AFAB CC(C)CN1C[C@@H]1c1ccccc1 4775902 ASCUQIBDFJSBNA-PZORYLMUSA-N 175.275 2.699 0 40 AFAB Clc1ccc(-c2cncnc2)cc1 16946111 WJMTYHPVECLEHE-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB Clc1ccnc2sccc12 32208421 QWAORBHZRDAYQE-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB in-vitro CNc1nc2cccc(Cl)c2s1 34421827 QTCLZYBMLMPNOF-UHFFFAOYSA-N 198.678 2.991 0 40 AFAB in-vitro CCC(=O)c1ccnc2ccccc12 35269654 FFCFAKZSGSFCFV-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB Fc1cccc(NC2CCCCC2)n1 40711851 RBTVBOXLDRXHOV-UHFFFAOYSA-N 194.253 2.965 0 40 AFAB C[C@@H]1C[C@@H](CCN)CC(C)(C)C1 43559339 ASRQPIHVICNKCL-NXEZZACHSA-N 169.312 2.798 0 40 AFAB in-vitro CC[C@H](O)Cc1ccc(Cl)s1 53784336 CAZFNCDMGNLVNO-LURJTMIESA-N 190.695 2.715 0 40 AFAB F/C(=C\C(F)F)C(F)(F)F 71790141 LTVIWHSKXRWJJN-UPHRSURJSA-N 164.048 2.667 0 40 AFAB C/C=C\C[C@H](C)CC 72099266 VIHUHUGDEZCPDK-RZAAKKIOSA-N 112.216 2.999 0 40 AFAB C=Cc1ccc(NC(C)C)nc1C 72224057 XKAKKKGRUWNGOJ-UHFFFAOYSA-N 176.263 2.853 0 40 AFAB CCCn1ccc([C@H](C)NC(C)C)c1 78406001 LAEXCMNDWLKIQO-NSHDSACASA-N 194.322 2.957 0 40 AFAB Oc1ccc(CC2CCC2)cc1 80880624 AMXPDRZZQGAOJT-UHFFFAOYSA-N 162.232 2.735 0 40 AFAB CCCNCCC[C@H](CCC)OC 85396421 JYGRRDVSHFGHRD-NSHDSACASA-N 187.327 2.581 0 40 AFAB CN1COc2c(ccc3ccccc23)C1 90505162 OIUOFQJQYDMLMO-UHFFFAOYSA-N 199.253 2.622 0 40 AFAB C[C@]12CC3CC(CN)(C1)C[C@](C)(C3)C2 100017209 GPYYBGAAAREIRT-QZQSVVMZSA-N 193.334 2.942 0 40 AFAB C[C@H](O)[C@H]1C[C@H]1c1ccccc1Cl 245229165 PHARQUNQWNHBTG-SFGNSQDASA-N 196.677 2.824 0 40 AFAB Clc1ccc2c(c1)CCC2 1691211 ZEPFMUDJBSAEJR-UHFFFAOYSA-N 152.624 2.829 0 40 AFAB CC[C@H](C)CC[C@H](C)CC(=O)O 2037567 GNEWRJUMMBRLST-IUCAKERBSA-N 172.268 2.924 0 40 AFAB CCCOc1ccc(Cl)cc1N 8730348 UJEYTDFYQZDIKY-UHFFFAOYSA-N 185.654 2.711 0 40 AFAB in-vitro CCCCCCc1n[nH]c(=S)n1C 16957886 AUFAWIILZVUJLW-UHFFFAOYSA-N 199.323 2.600 0 40 AFAB Sc1cccc2c1CCCC2 22114822 TVQPJOSLSPIRAQ-UHFFFAOYSA-N 164.273 2.854 0 40 AFAB CCN[C@@H]1CCCCC[C@H]1OC(C)C 49894756 JQIHWSHQNPGZCQ-VXGBXAGGSA-N 199.338 2.722 0 40 AFAB CNC[C@H]1C[C@@H]1c1ccc(C)c(C)c1 54588827 KMEKYTDSJUZDJT-CHWSQXEVSA-N 189.302 2.626 0 40 AFAB CC[C@@](C)(O)c1sccc1C 69637241 MOKIZFGVLUYNKS-SECBINFHSA-N 170.277 2.674 0 40 AFAB FC1C2CC3CC(C2)CC1C3 71606753 SVIIPBADUQGZCF-UHFFFAOYSA-N 154.228 2.781 0 40 AFAB Cc1cncc(C(C)C)c1 72231362 ZHFRTTBPOPDEKX-UHFFFAOYSA-N 135.210 2.513 0 40 AFAB CC(=O)c1ccc(C(F)(F)F)s1 82387656 XJBFXBLFFYCAMG-UHFFFAOYSA-N 194.177 2.970 0 40 AFAB CCC(=O)[C@@H](C)C(=O)c1cccs1 108858059 TUXSVZDWZJKAPT-SSDOTTSWSA-N 196.271 2.546 0 40 AFAB CC[C@@H](C)c1nc(CCCN)cs1 218330567 VEEHFBQHHRCJLR-MRVPVSSYSA-N 198.335 2.548 0 40 AFAB CC[C@@H](C)n1ccc(COC(C)C)n1 408715537 VQNZCYVTSNRZRF-SNVBAGLBSA-N 196.294 2.779 0 40 AFAB CNc1cccc2cccc(OC)c12 3204611 JWSLDHQNDGMPOH-UHFFFAOYSA-N 187.242 2.890 0 40 AFAB NNc1ccccc1-c1ccccc1 3676584 FWBRUIYZVDMIRD-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB in-vitro CCCCc1cc(COCC)on1 6273981 GTQLHPBBSRZNTP-UHFFFAOYSA-N 183.251 2.554 0 40 AFAB CCNc1cc(C)ccc1F 20360091 IWTNPRVSFXLZRC-UHFFFAOYSA-N 153.200 2.566 0 40 AFAB in-vitro CC(C)C[C@H](O)c1ccccc1 21951976 KWXSTAUVUZAMGW-NSHDSACASA-N 164.248 2.766 0 40 AFAB O=C(O)CCC/C=C/c1ccccc1 22065823 GPGLPAFSJGVMEH-WEVVVXLNSA-N 190.242 2.955 0 40 AFAB in-vitro Cc1cnc(Cl)n1-c1ccccc1 22126129 PPFFJPWPGYTLTD-UHFFFAOYSA-N 192.649 2.834 0 40 AFAB O=C(c1cc(F)ccc1F)C1CC1 36156402 IAZYMFGPONAALF-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CCCCC[C@@H](N)C(C)(C)C 36683890 ULCUGADHARAVOX-SECBINFHSA-N 157.301 2.940 0 40 AFAB in-vitro C1C[C@@H]2C[C@@H]3CC[C@@]2(C1)C3 71785903 BWRRUOFLSXVDGW-AEJSXWLSSA-N 136.238 2.977 0 40 AFAB CO[C@H](c1ccc(N)cc1)C(C)C 72209983 OJYKYMVOVWKRRR-NSHDSACASA-N 179.263 2.612 0 40 AFAB CCC[C@@H]1C[C@H](OCCC(C)C)CN1 217859576 ZXXMQBRASDRNED-NEPJUHHUSA-N 199.338 2.580 0 40 AFAB Cc1cc2[nH]ccc2c(C(C)C)n1 223716906 VXLLJSWIWJYFTL-UHFFFAOYSA-N 174.247 2.995 0 40 AFAB C[C@H]1CC[C@H](CC(=O)O)C1(C)C 1626991 ZSIJHYWOSUSCDZ-JGVFFNPUSA-N 170.252 2.533 0 40 AFAB CC1(C)C=Cc2ccccc21 1692709 HVBHEPYJVAMWCY-UHFFFAOYSA-N 144.217 2.991 0 40 AFAB Cc1ccccc1C(=O)C1CCC1 2514301 ICFTZUVDTRCPBJ-UHFFFAOYSA-N 174.243 2.978 0 40 AFAB O=C(c1ccc(F)c(F)c1)C1CCC1 2514343 LMKGMUCWRQBMLX-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB O=C1CC2CCCC1CCC2 2558673 QAVLIVNTLHVEGD-UHFFFAOYSA-N 152.237 2.546 0 40 AFAB CCCC1(CCC)N[C@H](CC)CO1 5083105 SLQQYOPXJCAMIW-SNVBAGLBSA-N 185.311 2.681 0 40 AFAB CC1(C)[C@]2(C)CC[C@@]1(C)C(=O)C2 5765486 WHTUSNIUKHUYQX-MNOVXSKESA-N 166.264 2.792 0 40 AFAB O=C(/C=C/c1ccccc1)n1cccc1 13397390 HDEBNIVZHWCOPZ-CMDGGOBGSA-N 197.237 2.842 0 40 AFAB biogenic CC(=O)[C@@H]1C[C@H]2[C@@H](C=C1C)C2(C)C 16607202 DXLORVVCLBWYCC-MXWKQRLJSA-N 178.275 2.814 0 40 AFAB N[C@H]1CCCOc2ccc(Cl)cc21 36926607 LVXMHOCAFOOQNK-VIFPVBQESA-N 197.665 2.512 0 40 AFAB C=CC(=O)OC1(CC)CCCCC1 59439291 FKWURGDTWUGDQB-UHFFFAOYSA-N 182.263 2.829 0 40 AFAB CCCCC[C@H](C)n1ccc(N)n1 71978678 KNELKQZHKTZEFN-VIFPVBQESA-N 181.283 2.607 0 40 AFAB COC[C@@H](C)Nc1cc(C)cc(F)c1 85729884 AFKRZJIIUCDDNB-SECBINFHSA-N 197.253 2.581 0 40 AFAB OCc1ccc(Cl)c(F)c1Cl 307092451 BDSYJYVILTXLQR-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB CCCCN(C)Cc1ccccc1 1905340 DJGYQWOUTYQPIP-UHFFFAOYSA-N 177.291 2.919 0 40 AFAB Cc1ccc(N2CCSC2)cc1 4663220 GKLMEDZPVZYADR-UHFFFAOYSA-N 179.288 2.506 0 40 AFAB C1=C/CC[C@H]2N[C@H]2C/C=C/CCC/1 5049194 UIYNAADRNXBQOX-HNKATSJCSA-N 177.291 2.793 0 40 AFAB CCNc1ccccc1OCC 19772349 MLYZUSIOIGXXTO-UHFFFAOYSA-N 165.236 2.517 0 40 AFAB Cc1ccc(C2(C)CCNCC2)cc1 58521105 ODQQROGWBQUTHL-UHFFFAOYSA-N 189.302 2.636 0 40 AFAB CC(C)CCCCNCC1CC1 72221207 IWCDAGYSHPQDBD-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB COc1cc(C(=O)O)ccc1C(C)C 72226051 VXVVGKRRQNSMLE-UHFFFAOYSA-N 194.230 2.517 0 40 AFAB Cc1ccc2n1-c1ccccc1CN=C2 225374284 UGETVBILYKXCGT-UHFFFAOYSA-N 196.253 2.718 0 40 AFAB CNc1coc(-c2ccccc2C)n1 675082499 YWKBKTWPFZEFFE-UHFFFAOYSA-N 188.230 2.692 0 40 AFAB CC(C)Nc1ncnc2ccsc12 116680 CFJNATCVGMPLDU-UHFFFAOYSA-N 193.275 2.512 0 40 AFAB CSCc1cnc(Cl)s1 1393650 FHXJTKLXLNZKNC-UHFFFAOYSA-N 179.697 2.660 0 40 AFAB C=C(C(=O)O)c1cccc2ccccc12 1678880 SMFSDQSZGCZDAI-UHFFFAOYSA-N 198.221 2.938 0 40 AFAB Cc1cccc(C(C)C)c1O 2027397 KFETUQFRWIVAMU-UHFFFAOYSA-N 150.221 2.824 0 40 AFAB CCC(CC)NCc1ccco1 2554107 CWZOTAKYXOZWBU-UHFFFAOYSA-N 167.252 2.558 0 40 AFAB Cc1ccc([C@@H]2CCCCN2)s1 3734796 CRSBZCBNGHEACD-VIFPVBQESA-N 181.304 2.871 0 40 AFAB CCC[C@H](C)[C@@H](O)CCC 5841545 YLTHHPQUTLMNIF-IUCAKERBSA-N 144.258 2.584 0 40 AFAB CCCCN[C@H](C)[C@@H](C)CC 20088105 JBYHEMBDJKKPBU-VHSXEESVSA-N 157.301 2.811 0 40 AFAB CCC[C@@H](O)c1ccc(OCC)cc1 36156983 YABCJXCSJAIHMS-GFCCVEGCSA-N 194.274 2.919 0 40 AFAB Nc1c(F)cccc1OC1CCCC1 37419943 MFGOTVNNVHHZTH-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB O[C@@H](c1ccsc1)c1cccs1 40237788 CJYZIJAPPUUUKK-VIFPVBQESA-N 196.296 2.891 0 40 AFAB C[C@@H](C[C@H]1CCNC1)c1ccccc1 42784187 MKUNJVRWICYWMC-NWDGAFQWSA-N 189.302 2.790 0 40 AFAB CC1CC([C@@H](O)c2ccccc2)C1 217692082 OWINFOLZXPWWSN-NHNAUAITSA-N 176.259 2.766 0 40 AFAB CN[C@@H](C)Cc1cccc2ccoc12 299817319 UTBBEUXDYAEVKL-VIFPVBQESA-N 189.258 2.583 0 40 AFAB in-vitro c1ccc2c(c1)ccc1nsnc12 326340 OVUYEFLHMIBQIP-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB O[C@@H]1C[C@H]2CCCc3cccc1c32 1667720 YTTQJGXLFBPAKM-MWLCHTKSSA-N 174.243 2.544 0 40 AFAB CCCCCC(OCC)OCC 2504529 WNHOMUCDFNTSEV-UHFFFAOYSA-N 174.284 2.966 0 40 AFAB CCC[C@](C)(O)c1ccc(OC)cc1 4071861 YRPLCUVNFASRPB-LBPRGKRZSA-N 194.274 2.703 0 40 AFAB CC[C@@H](C)CNCc1cccs1 20139568 YEEXSHXCVCSNBD-SECBINFHSA-N 183.320 2.884 0 40 AFAB CC[C@H](C)N[C@H]1CCC[C@H](C)C1 35708337 GOYUMCHHLHUILB-DCAQKATOSA-N 169.312 2.953 0 40 AFAB Cc1nc(Cl)cc(-c2ccoc2)n1 84025942 YBTQOWJPYZJAGG-UHFFFAOYSA-N 194.621 2.698 0 40 AFAB C[C@H]1CC([C@@H](C)C(=O)O)C[C@H](C)C1 86338095 DPQASIODGLHIFG-IWSPIJDZSA-N 184.279 2.779 0 40 AFAB Cc1nn(C(C)C)cc1NCC(C)C 256050309 DOVNRAJUARLLMX-UHFFFAOYSA-N 195.310 2.840 0 40 AFAB CC(C)(C)CN[C@@H]1CSC1(C)C 306263875 ZFDGEIAOIDFBFX-MRVPVSSYSA-N 187.352 2.516 0 40 AFAB CC(C)c1nc2ccccc2n1C 572602 INVBVHACQOSOHS-UHFFFAOYSA-N 174.247 2.697 0 40 AFAB in-vitro C[C@@H]1CCO[C@](C)(c2cccs2)O1 1663810 OMTFODLVSOMXDU-SCZZXKLOSA-N 198.287 2.746 0 40 AFAB N[C@@H](c1cccs1)C1CCCC1 19841913 GPWCODZLSPGVCR-SNVBAGLBSA-N 181.304 2.938 0 40 AFAB CC(C)[C@@H](C)NC1CCCCC1 19879044 RWKJGJABTAHECS-SNVBAGLBSA-N 169.312 2.953 0 40 AFAB C[C@H](N)c1cc2cc(F)ccc2o1 20439001 DVYLBXVDCSGLLN-LURJTMIESA-N 179.194 2.592 0 40 AFAB in-vitro COc1ccc([C@](C)(O)C(C)C)cc1 37415685 ZLCGGSFVQNTBDS-GFCCVEGCSA-N 194.274 2.559 0 40 AFAB Cc1cc(F)ccc1[C@](C)(O)C(C)C 55192024 MKHOHTWTUFBPAQ-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB F/C(Cl)=C\C(F)(F)F 66325895 PNWJILFKWURCIR-UPHRSURJSA-N 148.486 2.598 0 40 AFAB CCCSc1cccc(C(=O)O)c1 69977602 NUFZVXSIPGKAGB-UHFFFAOYSA-N 196.271 2.887 0 40 AFAB CCCn1c(C)cc(CC)c1C=O 78405095 VUGXTRLMHMZRMV-UHFFFAOYSA-N 179.263 2.581 0 40 AFAB CCCOC(=O)N(C)c1ccccc1 1732304 GSEVBVSOXVINIQ-UHFFFAOYSA-N 193.246 2.669 0 40 AFAB OCc1c(F)ccc(Cl)c1Cl 2527795 DPGXJBWAVPYOFC-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB CCCC[C@@H](CC)[C@@H](C)O 5225388 MMQDVLWWGWJSFS-RKDXNWHRSA-N 144.258 2.584 0 40 AFAB Fc1c(Cl)ccc2c1NCCC2 20472508 QYYBAOYQQFFUAA-UHFFFAOYSA-N 185.629 2.837 0 40 AFAB CC(C)(C)CC(=O)c1ccccn1 34732847 LBFOHFUYEDMEQC-UHFFFAOYSA-N 177.247 2.701 0 40 AFAB C[C@@H]1C[C@H]1[C@H](N)c1ccc(Cl)cc1 36960418 PAVGZCOWAYRQDC-AVPPRXQKSA-N 195.693 2.996 0 40 AFAB in-vitro N[C@H](c1cccnc1)C1CCCCC1 37466360 MGAMAQSNSVZIEY-LBPRGKRZSA-N 190.290 2.662 0 40 AFAB in-vitro CC1(C)CCc2cc(C(=O)O)ccc21 75579838 SJCJFDDCEHANOL-UHFFFAOYSA-N 190.242 2.609 0 40 AFAB c1ccc(C2CCC2)cc1 81915219 UJMBCHVRTIOTKC-UHFFFAOYSA-N 132.206 2.954 0 40 AFAB CC(C)COc1cc(F)cc(C=O)c1 95732311 IMLYCSNVOKBLEW-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CCCCOCc1ccn(CCC)n1 408715454 PUXMKDLQTTVHJT-UHFFFAOYSA-N 196.294 2.610 0 40 AFAB COc1cc(F)cc(C2CC2)c1 1250032568 UFLZEBSWFVGYTD-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CC(=O)[C@H](C)Oc1cccc(Cl)c1 1404240 QXXKQBYBMMJKAO-QMMMGPOBSA-N 198.649 2.696 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1ccccc1C 20392098 OUOGZHIFYZWRMC-NEPJUHHUSA-N 174.243 2.688 0 40 AFAB COC[C@H](C)N[C@H](C)C1CCCCC1 37196207 MTMXGLPEIIYRKJ-WDEREUQCSA-N 199.338 2.580 0 40 AFAB Cc1ccnc(NC2CCCCC2)n1 61858802 ZABGXRNUCVOKTG-UHFFFAOYSA-N 191.278 2.530 0 40 AFAB CCn1cc(N[C@@H]2CCC[C@H]2C)cn1 83390280 KKOUZSFDLKOJCK-MWLCHTKSSA-N 193.294 2.504 0 40 AFAB O=Cc1cccn1C1CCCCC1 4511421 GEZMAGRHANFXAR-UHFFFAOYSA-N 177.247 2.806 0 40 AFAB in-vitro O=C(NC1CCCCCC1)C1CCC1 12971396 LSJCKNZAOLQFDP-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB O=Cc1ccc(Cl)c(Cl)c1O 32166489 WSUWZPYQCSWACI-UHFFFAOYSA-N 191.013 2.512 0 40 AFAB CC(=O)c1c(C)oc2ccccc12 38889970 YIBHRWJPACMELG-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB in-vitro CCc1cccc(N[C@H](C)COC)c1 53172322 LCOYTDAOAOAHCI-SNVBAGLBSA-N 193.290 2.696 0 40 AFAB C=Cc1cnc(N(CC)CC)c(C)c1 72222234 JTDIXPXMFAGNRN-UHFFFAOYSA-N 190.290 2.879 0 40 AFAB CCCCn1ccc([C@@H](C)NCC)c1 78405896 BBCXROSKJUUQCO-LLVKDONJSA-N 194.322 2.959 0 40 AFAB CC(C)(C)c1cccc(C2CNC2)c1 238141433 MUGKZIVZEJZAPQ-UHFFFAOYSA-N 189.302 2.671 0 40 AFAB C[C@@H](Oc1ccc(Cl)cc1)[C@@H]1CO1 256054831 XZGDUJARPWKSAW-XCBNKYQSSA-N 198.649 2.506 0 40 AFAB NCCCCc1cccc(Cl)c1 11596955 TUCKGJZYCMYNAP-UHFFFAOYSA-N 183.682 2.621 0 40 AFAB in-vitro COC(=O)c1ccc2sccc2c1 34497543 XCDQIUIOQIOHFF-UHFFFAOYSA-N 192.239 2.688 0 40 AFAB CN[C@H]1CCCC[C@@H]1c1ccccc1 37414296 MEBMVSVBSGKFAK-OLZOCXBDSA-N 189.302 2.932 0 40 AFAB Cc1ccc([C@H]2CCCC2=O)cc1 60710694 NOIVYHKOJQZICD-LLVKDONJSA-N 174.243 2.832 0 40 AFAB in-vitro Cc1nc2ccc(OC(C)C)cc2o1 72226014 DCJHCOWCVMHBIR-UHFFFAOYSA-N 191.230 2.923 0 40 AFAB N[C@@H](CC1CC1)c1ccccc1F 78678105 OAGSFFHETKZZBJ-NSHDSACASA-N 179.238 2.626 0 40 AFAB CCCCOc1cc(C=O)ccc1C 95732320 YKOLYUKSWSRPDM-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB Cc1ccc(C2CC2)cc1C#N 98200807 ZQAGYOPMWRMSQK-UHFFFAOYSA-N 157.216 2.744 0 40 AFAB CC(C)CCN[C@@H]1C[C@H]2CC[C@H]1C2 101616884 SOLFNSRZTNLKGY-SDDRHHMPSA-N 181.323 2.811 0 40 AFAB CCc1ccc(C=O)n1CC(C)C 226021932 PFMJSJQRCWPPDV-UHFFFAOYSA-N 179.263 2.519 0 40 AFAB C/C=C1\C[C@H]2C=C[C@@H]1C2 8585907 OJOWICOBYCXEKR-IUXJGCNLSA-N 120.195 2.529 0 40 AFAB Cc1ccc(C=O)n1-c1ccccc1 9261649 OPRSPHNNWFIJON-UHFFFAOYSA-N 185.226 2.598 0 40 AFAB Cc1cc(F)ccc1C1CCNCC1 19835087 WRNBESYVLLWWFO-UHFFFAOYSA-N 193.265 2.601 0 40 AFAB in-vitro Cc1nc(Cl)c2cc(C)sc2n1 19953516 MMUOOVOXCKXKHI-UHFFFAOYSA-N 198.678 2.962 0 40 AFAB Cc1ccccc1[C@@H](O)C(C)C 34104231 HNSKCRIMSDMNQQ-NSHDSACASA-N 164.248 2.684 0 40 AFAB in-vitro Clc1nccn1Cc1ccccc1 35962417 MAESQLIHFFADOZ-UHFFFAOYSA-N 192.649 2.585 0 40 AFAB Cc1ccc([C@H]2C[C@@H]2[C@@H](C)N)cc1C 37169397 FPXOSHVPQQHGRT-RAIGVLPGSA-N 189.302 2.754 0 40 AFAB C[C@H](C[C@H]1CCNC1)c1ccccc1 42784188 MKUNJVRWICYWMC-VXGBXAGGSA-N 189.302 2.790 0 40 AFAB CC[C@](C)(O)c1cc(C)ccc1C 50014388 ZWOKKNCMEAWBMV-LBPRGKRZSA-N 178.275 2.921 0 40 AFAB CCOc1ccccc1C1CC1 78921998 DMXIPJGAEBEEPM-UHFFFAOYSA-N 162.232 2.963 0 40 AFAB CCOc1c(C)cc(Cl)cc1C=O 107367113 FBNJKHZVMYOORD-UHFFFAOYSA-N 198.649 2.860 0 40 AFAB CCCC[C@@H](CC)[C@@H](O)CC 5225496 VXSHGJKAEKIELL-ZJUUUORDSA-N 158.285 2.974 0 40 AFAB CN[C@@H](C)c1ccc(OC(C)C)cc1 22145414 SEQTUWLCLCHWPI-JTQLQIEISA-N 193.290 2.754 0 40 AFAB CC[C@@H](CC1CCCC1)C(=O)O 48733236 BWANPEYEQQDRFW-VIFPVBQESA-N 170.252 2.678 0 40 AFAB in-vitro CCC1CCC2(CC1)C[C@@H]2C(=O)O 52126662 SJGQZLLLKULATP-INWMGODYSA-N 182.263 2.678 0 40 AFAB Cc1nc2nccc(Cl)c2s1 107172486 DCTCVDXZHAUBRP-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB CC(C)C[C@@](C)(N)C(C)(C)C 17413478 IJANYUKWXBIPQL-SNVBAGLBSA-N 157.301 2.796 0 40 AFAB Cc1ccc([C@@H](C)NCC(C)C)o1 19883091 NBPJMJFCLDMHNN-SNVBAGLBSA-N 181.279 2.895 0 40 AFAB CC(C)CCNC1CCCC1 19883363 FVOLGLBAXIMDIZ-UHFFFAOYSA-N 155.285 2.565 0 40 AFAB in-vitro CCCOc1ccccc1[C@H](C)NC 34820681 FVEWLXQIGDVEBF-JTQLQIEISA-N 193.290 2.756 0 40 AFAB COc1ccc(-c2cc(C)on2)cc1 38996370 YKPVFKZCSVBEOV-UHFFFAOYSA-N 189.214 2.659 0 40 AFAB CSc1cccc(F)c1F 39088866 NNHPBLZNIVMRPQ-UHFFFAOYSA-N 160.188 2.687 0 40 AFAB in-vitro C[C@@H]1CCC[C@@H](c2ccccc2)N1 39289575 JYJBTYOECUQNLE-PWSUYJOCSA-N 175.275 2.890 0 40 AFAB CC[C@@](C)(O)c1cc(C)ccc1C 50014389 ZWOKKNCMEAWBMV-GFCCVEGCSA-N 178.275 2.921 0 40 AFAB Cc1ncc(Cl)cc1Cl 66055171 FPTUCCXFFWYEOU-UHFFFAOYSA-N 162.019 2.697 0 40 AFAB NC1(c2cc(Cl)ccc2F)CCC1 75934036 VWXOBYBXNDBBRM-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CCCCC[C@@H](N)c1cccc(C)n1 82451524 ZOEXBWGTQWIVJN-LLVKDONJSA-N 192.306 2.970 0 40 AFAB Cc1ccc2c(N)c(F)cc(C)c2n1 85399662 CBOPRQBOEZNSKN-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366301 IJUHVSZPOHPVLE-FYBVGQRMSA-N 166.264 2.648 0 40 AFAB CC(=O)c1ccc2cc(O)ccc2c1 1724758 IWRHUCBSLVVLJD-UHFFFAOYSA-N 186.210 2.748 0 40 AFAB in-vitro CO[C@H]1CCC[C@H]2CCCCC(=O)[C@H]12 5248489 DIARQWOFHWSOPI-ADEWGFFLSA-N 196.290 2.561 0 40 AFAB Cc1ccc([C@@H]2CCC[C@@H]2O)cc1 15440759 NCTLUXMEQFNRRT-RYUDHWBXSA-N 176.259 2.623 0 40 AFAB in-vitro CC(C)(C)c1ccc(O)c(F)c1 34621912 ORLJSROIQHIMQM-UHFFFAOYSA-N 168.211 2.829 0 40 AFAB N[C@@H]1CCCOc2ccc(Cl)cc21 36926606 LVXMHOCAFOOQNK-SECBINFHSA-N 197.665 2.512 0 40 AFAB CCSc1cc(Cl)nc(C)n1 52837671 CGSDERULKOZESD-UHFFFAOYSA-N 188.683 2.550 0 40 AFAB O=Cc1ccc(C2CC2)cc1F 52886461 PLPWSFSUARCDIM-UHFFFAOYSA-N 164.179 2.516 0 40 AFAB C/C(F)=C(\Cl)C(F)(F)F 64370181 RDZGKBDJFRDSAK-NSCUHMNNSA-N 162.513 2.989 0 40 AFAB CN[C@@H](C)/C=C(\C)c1ccccc1 70453372 LOOQZOCRXIARFI-USKTWTLRSA-N 175.275 2.698 0 40 AFAB N[C@@H]1CC=C(c2ccc(F)cc2)CC1 95218384 IVMGXSYYGUULSR-GFCCVEGCSA-N 191.249 2.720 0 40 AFAB in-vitro CCO[C@@H](C[C@H]1CCCCN1)C(C)C 96530064 UXLPEJGILKKKPK-NEPJUHHUSA-N 199.338 2.580 0 40 AFAB CC[C@H](O)Cc1ccccc1SC 96543530 KXHZYLUNUBCYLC-JTQLQIEISA-N 196.315 2.722 0 40 AFAB c1ccc2c(c1)[C@H]1[C@H]3N=N[C@H]1C1(CC1)[C@H]23 100349922 SQFINENWMZQWLV-IRCOFANPSA-N 196.253 2.864 0 40 AFAB COC(=O)[C@]12CC[C@H](C1)C(C)(C)[C@@H]2C 108359234 DUGPNQRNWSMZIA-YGOYTEALSA-N 196.290 2.622 0 40 AFAB Cc1cc(C)c2c(c1)C(=O)C[C@H](C)O2 482522 GMRTZHGUDSIYJP-VIFPVBQESA-N 190.242 2.657 0 40 AFAB CCO[C@H](C)c1ccccc1 2027302 MVTKJCAAJPVUHJ-SECBINFHSA-N 150.221 2.784 0 40 AFAB Sc1nc2sccc2s1 15945277 HLSXTUIBYZZUPI-UHFFFAOYSA-N 173.287 2.647 0 40 AFAB CCSc1nnc(C(C)C)n1CC 20034386 HNNQAOZWRQKZJG-UHFFFAOYSA-N 199.323 2.533 0 40 AFAB CCn1ccc2cc(OC)ccc21 33359020 OUJVELDZPSZKKA-UHFFFAOYSA-N 175.231 2.670 0 40 AFAB Cc1ccc2onc(Cl)c2c1 34559493 VBULZBXUOIAIFP-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB Clc1cn2cc(Cl)sc2n1 34723071 PHGWIAWEBQAWJE-UHFFFAOYSA-N 193.058 2.703 0 40 AFAB COc1ccccc1[C@@](C)(O)C(C)C 37415703 WLVAVAISFUQPHD-LBPRGKRZSA-N 194.274 2.559 0 40 AFAB CC(=O)Cc1ccc(F)c(Cl)c1 43502043 POBCKMYLQOVXRM-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB CNC[C@@H]1C[C@H]1c1ccccc1Cl 54588689 RKTUUDIHEHJLQJ-WCBMZHEXSA-N 195.693 2.663 0 40 AFAB Cc1c[nH]c2cc(F)ccc12 60047449 BKFGKRQBSCLQNL-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB C=COC1CC(C)(C)N([O])C(C)(C)C1 89220428 FVNIGNVEFMJMBG-UHFFFAOYSA-N 198.286 2.514 0 40 AFAB CCCCOc1cc(F)cc(C=O)c1 95732302 VJBMJKQPZIBQBV-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CC[C@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2 101616811 UOBRJMBHSZYYBM-XWLWVQCSSA-N 167.296 2.563 0 40 AFAB CCC[C@H]1CCCCC[C@H]1NC(C)=O 28292 JKPDKSYZRLVCRX-NWDGAFQWSA-N 197.322 2.872 0 40 AFAB Cc1csc(-c2ccncc2)n1 1769169 SOHDKSULYYGUNO-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB O=C(c1cccc(F)c1)C1CCC1 2514318 YDBCUVFNKGSEEI-UHFFFAOYSA-N 178.206 2.809 0 40 AFAB CCO[C@@H](C)OCCc1ccccc1 2545276 QQDGMPOYFGNLMT-LLVKDONJSA-N 194.274 2.628 0 40 AFAB in-vitro Cc1cc2c(nc1N)[nH]c1ccccc12 19850526 IVLCGFRPPGNALI-UHFFFAOYSA-N 197.241 2.607 0 40 AFAB in-vitro CCCC(=CC(=O)O)CCC 20259923 LMCKTTNJLDJGTQ-UHFFFAOYSA-N 156.225 2.598 0 40 AFAB in-vitro C(=C/[C@@H]1CCCNC1)\c1ccccc1 29325501 QXTASUKXIQDRJK-XEHSLEBBSA-N 187.286 2.699 0 40 AFAB CCOc1ccc2ccccc2c1O 36183245 PGARRYOTCVOJQR-UHFFFAOYSA-N 188.226 2.944 0 40 AFAB in-vitro C[C@@H]1CC(C)(C)Nc2ccc(N)cc21 82390285 NLMDUGXYOSVZJF-MRVPVSSYSA-N 190.290 2.967 0 40 AFAB CC(C)[C@@H]1CCC[C@@H](N)CC1 83437078 VXEVPIVWDPNFBM-NXEZZACHSA-N 155.285 2.550 0 40 AFAB in-vitro CC1(C)C[C@@H]1[C@H](N)c1ccccc1 218694401 HZACQSDBYIRMPI-GHMZBOCLSA-N 175.275 2.733 0 40 AFAB c1cnc2c(c1)cnc1ccsc12 480985 JLRXNHZDCYPKJP-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB CCC(=O)Oc1ccccc1Cl 1597175 YVVXKLRCRMYJIP-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB CCCCCN(C=O)c1ccccc1 1687349 VIVOJEBYWWJINV-UHFFFAOYSA-N 191.274 2.840 0 40 AFAB CCCCC/C=C/C=C/C(=O)OC 2384592 SFHSEXGIVSBRRK-XBLVEGMJSA-N 182.263 2.852 0 40 AFAB in-vitro CC(C)(C)Cc1ccccc1C(=O)O 7023275 WZPYTOSIMXYFQL-UHFFFAOYSA-N 192.258 2.973 0 40 AFAB Clc1cccc(-c2ncc[nH]2)c1 13283574 GDVLOWGEPXGATB-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB Cc1csc(-c2ccccn2)n1 19620728 GYEWUNYAQBBSPU-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB Cc1cccc(NC[C@@H]2CCCO2)c1 20034642 AWLXAXZAMURBIU-LBPRGKRZSA-N 191.274 2.586 0 40 AFAB CC(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 32720196 BETSLGLYFYYDKE-GARJFASQSA-N 197.322 2.583 0 40 AFAB CCC[C@@H](N)c1ccccc1F 41168132 JCJTULFTIJYNOZ-SNVBAGLBSA-N 167.227 2.626 0 40 AFAB Cc1cc(=S)[nH]cc1C1=NCCC1 72218301 MGAZHRACNQXSMC-UHFFFAOYSA-N 192.287 2.636 0 40 AFAB O=Cc1nccc2cc(Cl)ccc12 82768967 YEXAAUPVBQXJPF-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB CC(C)(C)c1c(O)cccc1F 95709806 BDYKZMNDOYRQTR-UHFFFAOYSA-N 168.211 2.829 0 40 AFAB C[C@@H](N)[C@@]12CCC[C@@H]1[C@H]1CC[C@H]2C1 106587999 ZBDYDVOVTKTDRB-YBXAARCKSA-N 179.307 2.550 0 40 AFAB biogenic C=Cc1ccccc1CCNC(C)C 2575714 NIQYMDCHIPJYHC-UHFFFAOYSA-N 189.302 2.870 0 40 AFAB C[C@H](Oc1ccccc1)c1ccn[nH]1 3884441 NLJDPJOZCWCBSP-VIFPVBQESA-N 188.230 2.550 0 40 AFAB in-vitro C[C@@H](O)c1ccc2c3c(cccc13)CC2 6037129 JFIVWGWRMWJZHT-SECBINFHSA-N 198.265 2.992 0 40 AFAB C[C@@H](N)CCC1CCCCC1 37479275 PGKIYCIVGXRFTD-SECBINFHSA-N 155.285 2.694 0 40 AFAB in-vitro CC(C)(C)c1cc(F)ccc1O 38995848 FCERNOPRZOOFSL-UHFFFAOYSA-N 168.211 2.829 0 40 AFAB C[C@H]1NCCc2ccc(Cl)cc21 50682649 GHIIYGFXXDYEKQ-SSDOTTSWSA-N 181.666 2.547 0 40 AFAB F[C@H]1[C@@H](F)C(F)(F)SC1(F)F 114134207 KLIPYKROCJIRDS-XIXRPRMCSA-N 196.115 2.595 0 40 AFAB CCc1ccc(CO)n1[C@@H](C)CC 226022035 OHCJCJQJDXOJBV-VIFPVBQESA-N 181.279 2.514 0 40 AFAB CCCC(=O)Nc1ccccc1CC 362086 QZYOAGZENJPAFJ-UHFFFAOYSA-N 191.274 2.988 0 40 AFAB CC(C)[C@H]1CC[C@H](C)CCN1C 1675302 RYTGNQQRMITKOV-WDEREUQCSA-N 169.312 2.763 0 40 AFAB Nc1ccc2c(c1)-c1ccc(F)cc1C2 1701548 FRYPHVFDGQRMJE-UHFFFAOYSA-N 199.228 2.979 0 40 AFAB Fc1ccc([C@@H]2CCCN2)c(Cl)c1 3732436 JYBAJJGKBLTLQR-JTQLQIEISA-N 199.656 2.904 0 40 AFAB CC[C@H](C)N(N=O)[C@H](C)CC 16892073 FXKDQKMIRMWEBC-OCAPTIKFSA-N 158.245 2.567 0 40 AFAB CCCN[C@@H](C)c1cccc(OC)c1 19433496 JPIAIARTLGDOET-JTQLQIEISA-N 193.290 2.756 0 40 AFAB Cc1nc2sccc2s1 22002134 LYRYMIMXAYOASW-UHFFFAOYSA-N 155.247 2.666 0 40 AFAB Cc1cc(Cl)c(Cl)cn1 26474924 XXUTXRYOVWFEHI-UHFFFAOYSA-N 162.019 2.697 0 40 AFAB CC(C)(C)[C@H](N)c1cccc(F)c1 37467044 ONHZOAAJDYSRRQ-SNVBAGLBSA-N 181.254 2.872 0 40 AFAB Cc1ccc([C@@H](O)C(F)(F)F)s1 42268197 ODSWNOXWLBGDCN-ZCFIWIBFSA-N 196.193 2.652 0 40 AFAB O[C@@H]1CCC[C@@H]1c1cccc(Cl)c1 53751874 XBJWMSMUZCFGKY-GHMZBOCLSA-N 196.677 2.968 0 40 AFAB in-vitro CN[C@H]1CCC[C@H]1c1ccccc1 60715913 JSVNXKJFTDTWRE-RYUDHWBXSA-N 175.275 2.542 0 40 AFAB O[C@@]1(c2ccccc2)C[C@@H]2CC[C@@H]1C2 104236860 UDDFVZBWCXTBMR-RAIGVLPGSA-N 188.270 2.694 0 40 AFAB FC(F)c1c[nH]c2cnccc12 575629294 OUQWHLMBQQXLOM-UHFFFAOYSA-N 168.146 2.501 0 40 AFAB C[C@@H]1CCc2cc3c(c(N)c21)CCC3 2088617615 HBBNHRSLGOLCPS-MRVPVSSYSA-N 187.286 2.807 0 40 AFAB Cc1n[nH]c(=S)c2ccccc12 1098274 ISYQFYCGFOIYRS-UHFFFAOYSA-N 176.244 2.601 0 40 AFAB CCC[C@H](O)c1ccccc1C 1566511 PGEQOXQUPFRJOV-NSHDSACASA-N 164.248 2.829 0 40 AFAB C[C@@H]1SC(c2ccccc2)=N[C@@H]1C 1638436 DQSPCLCGGPBWGP-BDAKNGLRSA-N 191.299 2.957 0 40 AFAB Cc1ccc(C)c(CC[C@H](C)N)c1 11631308 SNYGPUXJAOGZOC-NSHDSACASA-N 177.291 2.583 0 40 AFAB Cc1cccc([C@@H]2CCCN2)c1C 19264528 GDTROIDATJNSAV-LBPRGKRZSA-N 175.275 2.728 0 40 AFAB in-vitro CC(=O)[C@H]1C[C@H]1c1ccccc1F 20391976 HSIBNRGQVQHQQD-ZJUUUORDSA-N 178.206 2.518 0 40 AFAB Cc1ccc2nc(Cl)oc2c1 33420146 CLEOKTJHYLXEKQ-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB CCCC(=O)c1ccccc1F 36179692 YJGZHRKSGKVZIA-UHFFFAOYSA-N 166.195 2.809 0 40 AFAB in-vitro CC(C)(C)SC[C@H]1CCCNC1 43471696 VJAWFSDQRAKGMP-VIFPVBQESA-N 187.352 2.518 0 40 AFAB FC(F)(F)c1csc(Cl)n1 61714246 NAGITCQJDYYKJJ-UHFFFAOYSA-N 187.573 2.815 0 40 AFAB in-vitro COc1ccc2nc(C(F)F)[nH]c2c1 78946270 NHYCXXOUHKKMEB-UHFFFAOYSA-N 198.172 2.509 0 40 AFAB C/C=C(\C)[C@@H](C)CC 79979465 FMNLVKMLDPGPRY-IVGLGHLBSA-N 112.216 2.999 0 40 AFAB CC[C@H]1Oc2c(C)cc(C)cc2C1=O 82759572 XMZJWAQPDPCNJC-SNVBAGLBSA-N 190.242 2.657 0 40 AFAB CC[Si](C)(C)CC 195760916 FJWRGPWPIXAPBJ-UHFFFAOYSA-N 116.280 2.735 0 40 AFAB C(=C/c1cccs1)\c1ccnnc1 1565701 RZXBODPVKURLCF-ONEGZZNKSA-N 188.255 2.709 0 40 AFAB CC(C)(C)[C@H]1CCCC(=O)C1 4946226 YJZOKOQSQKNYLW-QMMMGPOBSA-N 154.253 2.792 0 40 AFAB CC(C)(C)C12CCN(CC1)CC2 5351456 XRKRFBOJYJUTLW-UHFFFAOYSA-N 167.296 2.518 0 40 AFAB C[C@@H](Cc1cccc(Cl)c1)C(=O)O 11976515 KSPGRSKQMCBYNX-ZETCQYMHSA-N 198.649 2.603 0 40 AFAB in-vitro C[C@@H]1Cc2cccc(Cl)c2O1 36379901 ZWDZBFAYCSFELE-ZCFIWIBFSA-N 168.623 2.663 0 40 AFAB in-vitro CC(=O)c1cc(F)cc2cc[nH]c12 71790222 FPZHVHVJHRTYHT-UHFFFAOYSA-N 177.178 2.510 0 40 AFAB CC(C)[C@H]1CCC[C@H](N)CC1 83437077 VXEVPIVWDPNFBM-UWVGGRQHSA-N 155.285 2.550 0 40 AFAB in-vitro CCCCC(=O)OCCC(C)C 1566492 UBLAMKHIFZBBSS-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB endogenous,in-man CC[C@H](C)C1CCC(O)CC1 1586762 NSMFWUVWJSHYTR-IDKOKCKLSA-N 156.269 2.584 0 40 AFAB CCCCCC(=O)C[C@H](O)C(C)C 2045258 SMVFFIZJRUONGM-NSHDSACASA-N 186.295 2.543 0 40 AFAB CCCC[C@@](C)(O)CCC 2164095 RXSIKQJQLQRQQY-VIFPVBQESA-N 144.258 2.728 0 40 AFAB C1=C[C@@H]2CCC[C@H]2C=C1 2569915 SMBYEXNJVNACSW-RKDXNWHRSA-N 120.195 2.529 0 40 AFAB CC/C(=C\C(=O)O)c1ccccc1 11628516 STAOMSFSFGPGFQ-CMDGGOBGSA-N 176.215 2.565 0 40 AFAB CC(=O)[C@@H](C)Sc1ccccc1 32175582 NLDFYTXSKOMASR-SECBINFHSA-N 180.272 2.756 0 40 AFAB Nc1ccc(-n2cccc2)c(Cl)c1 34144591 AGOZLKLLISCKPS-UHFFFAOYSA-N 192.649 2.713 0 40 AFAB Cc1cc(NCC(C)C)ccc1N 35277620 UVBKBTHDXDFYSZ-UHFFFAOYSA-N 178.279 2.645 0 40 AFAB CC(C)N[C@@H]1CCC[C@H](C)[C@H]1C 37021693 DEHOCXVAHNPINL-HBNTYKKESA-N 169.312 2.809 0 40 AFAB CCc1ccc(N)c(C(F)(F)F)c1 39953669 GGXFKZRMRIPROB-UHFFFAOYSA-N 189.180 2.850 0 40 AFAB CCc1ccccc1N[C@H](C)COC 53172302 PZOZERIYQDVYMZ-SNVBAGLBSA-N 193.290 2.696 0 40 AFAB CCC[C@@H](O)c1ccc(F)cc1C 55202168 CGARUTZBJQWHDI-LLVKDONJSA-N 182.238 2.968 0 40 AFAB c1ccc2c(c1)CCC[C@H]2[C@@H]1CO1 59296226 SRFHPPKLAORVBB-NEPJUHHUSA-N 174.243 2.505 0 40 AFAB C[C@@H](O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 62713951 PUYAOPRTMYNHAD-PPKCKEKNSA-N 196.677 2.824 0 40 AFAB CCNCc1cc(C)n(C(C)C)c1C 82588869 URESOVGVXSAHAV-UHFFFAOYSA-N 194.322 2.795 0 40 AFAB Cc1csc(C=O)c1Cl 96032019 WXRJDMVPMNSPHU-UHFFFAOYSA-N 160.625 2.522 0 40 AFAB O=Cc1ccc(F)c(Cl)c1Cl 98095599 VTGDPGXIJYFMEK-UHFFFAOYSA-N 193.004 2.945 0 40 AFAB in-vitro Fc1ccccc1COC1CCC1 1888853000 MIRCSMQGMZOWRL-UHFFFAOYSA-N 180.222 2.895 0 40 AFAB O=Cc1cc(Cl)nc2ccccc12 1526935 KLUNMHOODSYROL-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB C[C@@H]1CO[C@@H](c2ccc(Cl)cc2)O1 1566482 RIMYEEXPYOOFOS-GMSGAONNSA-N 198.649 2.774 0 40 AFAB C/C=C/C(=O)N(CC)c1ccccc1 1687128 XTBRQTWUCGWBRA-FPYGCLRLSA-N 189.258 2.616 0 40 AFAB CCOP1OC(C)(C)C(C)(C)O1 1705219 ZVWZJPWCARTESN-UHFFFAOYSA-N 192.195 2.854 0 40 AFAB C1CCC(CC[C@@H]2CCCN2)C1 3732281 BJACRYSSJIXZFR-NSHDSACASA-N 167.296 2.709 0 40 AFAB in-vitro O=C1CCC[C@H]1c1ccccc1 5120839 NPELEPAOYMNNRW-JTQLQIEISA-N 160.216 2.523 0 40 AFAB in-vitro CCC[C@H](NC)c1cccc(OC)c1 11757543 WOXOJXOOAPGDFC-LBPRGKRZSA-N 193.290 2.756 0 40 AFAB CC/C=C(\CCC)C(=O)OCC 22066125 VGICYSRIICMHCP-VQHVLOKHSA-N 170.252 2.686 0 40 AFAB in-vitro CC1(C)CN[C@@H](Cc2ccccc2)C1 35882018 XLUMTXJLIZESLW-LBPRGKRZSA-N 189.302 2.617 0 40 AFAB CCOCCNC1CCC(CC)CC1 36228641 ALXIADMKGZLMJN-UHFFFAOYSA-N 199.338 2.581 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1cc(F)ccc1F 37228349 VPYHKHPXVUGJIQ-DTWKUNHWSA-N 196.196 2.657 0 40 AFAB CC[C@H](C)CC(F)(F)F 64370144 BJLHXROPECKRHX-YFKPBYRVSA-N 140.148 2.985 0 40 AFAB in-vitro CCC1(CC)Oc2ccc(N)cc2O1 68592103 ASRKBBBOOGTIHA-UHFFFAOYSA-N 193.246 2.556 0 40 AFAB in-vitro c1cc(-c2ccn[nH]2)c2cccnc2c1 72207330 JESQWMIHELHZKH-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Cc1cc(-c2ccc(N)cc2)ccn1 98175335 RBNDBDQGCUALDB-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Cc1cc(N)c2nc(Cl)sc2c1 214137153 NGEWHVDYHJHGJO-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB CCC(C)(C)CCCC(=O)O 2578818 KJJOTMPRIAEKNN-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB CCO[C@@H](C)C1[C@H]2CCCC[C@@H]12 5179833 BVDKOMJJPOGPBC-GKDVJIACSA-N 168.280 2.848 0 40 AFAB CC/C=C/CC(OCC)OCC 5761867 IOBHVJHSBREPFR-BQYQJAHWSA-N 172.268 2.742 0 40 AFAB Clc1cc2ccc(Cl)nc2cn1 34595770 UTSKFSYPNOCOSH-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB COc1ccc2occ(C)c2c1 39410219 JRSNEXVRVTXGIK-UHFFFAOYSA-N 162.188 2.750 0 40 AFAB CCC[C@@H](O)c1cc(F)ccc1C 52138553 JWKFQQBWAYCUMZ-LLVKDONJSA-N 182.238 2.968 0 40 AFAB CC(=O)c1cc(C)n(C(C)C)c1C 82587933 PBKSUUHUPKQWAX-UHFFFAOYSA-N 179.263 2.888 0 40 AFAB C[C@@H](N)[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]2C1 100740557 ZBDYDVOVTKTDRB-PZWNZHSQSA-N 179.307 2.550 0 40 AFAB C1=C(c2ccc[cH-]2)CCC1 101167744 QHCQFGRROVFONU-UHFFFAOYSA-N 131.198 2.973 0 40 AFAB COc1cc2c(cc1O)CCCCC2 1765239 BBPRTUWUXSQQEI-UHFFFAOYSA-N 192.258 2.670 0 40 AFAB CCCCc1ccc(C)o1 2170745 CURSSBZSRIIIGX-UHFFFAOYSA-N 138.210 2.931 0 40 AFAB CC[C@@H](C)C(=O)NC1CCCCCC1 2183553 NMZWTXSUAIBAND-SNVBAGLBSA-N 197.322 2.872 0 40 AFAB Fc1ccc([C@H]2CCCCN2)c(F)c1 3734728 APHPQUVKNCZIIP-LLVKDONJSA-N 197.228 2.779 0 40 AFAB in-vitro CNCc1ccc(-c2ccccc2)o1 7524213 GKNVNWDSVYIKJR-UHFFFAOYSA-N 187.242 2.666 0 40 AFAB C[C@H](Cc1cccc(Cl)c1)C(=O)O 9280441 KSPGRSKQMCBYNX-SSDOTTSWSA-N 198.649 2.603 0 40 AFAB in-vitro C[C@@H](O)[C@@H]1C[C@@H]1c1ccccc1Cl 20391885 PHARQUNQWNHBTG-FKTZTGRPSA-N 196.677 2.824 0 40 AFAB C[C@@H]1C[C@H](Cc2ccccc2)CCN1 36421146 OFGKRESMPJWYJJ-DGCLKSJQSA-N 189.302 2.617 0 40 AFAB in-vitro Cc1ccc([C@@H](O)c2ccco2)cc1 39074857 OJTBXENRSPEFAL-GFCCVEGCSA-N 188.226 2.670 0 40 AFAB Fc1cccc(N2CCCCCC2)n1 40711817 PTTWQSYANDYBLI-UHFFFAOYSA-N 194.253 2.601 0 40 AFAB in-vitro Cc1ccsc1C(=O)C1CC1 42728528 PKNRPLRSRYEGDK-UHFFFAOYSA-N 166.245 2.649 0 40 AFAB Fc1cccc(C2CC2)c1 68560098 HFQGSVHXIJLSBE-UHFFFAOYSA-N 136.169 2.703 0 40 AFAB CCCSc1cccc(CCO)c1 95731282 DXNZWHUHHXFDLM-UHFFFAOYSA-N 196.315 2.724 0 40 AFAB c1ccc2c(c1)[C@@H]1[C@H]3N=N[C@H]([C@H]23)C12CC2 100349925 SQFINENWMZQWLV-WISYIIOYSA-N 196.253 2.864 0 40 AFAB COc1ccc2c(c1)C(C)(C)CCO2 238352840 YIBAWYVQIRAZGA-UHFFFAOYSA-N 192.258 2.755 0 40 AFAB Cc1cccnc1-c1ccc(N)cc1 1437374 RRJCQDVMUGNYKU-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCCC[N+]1=C[C@H]2CCC[C@@H](C2)C1 1615104 YQCNOXOIOCSOLL-RYUDHWBXSA-N 180.315 2.690 0 40 AFAB FC1(F)C[C@@H]1c1ccccc1 2540276 DLBYCBMQDZFUIJ-MRVPVSSYSA-N 154.159 2.809 0 40 AFAB Nc1ccc2c(c1)N[C@H]1CCCC[C@H]21 2597307 YSMROCLUYGLMMJ-KOLCDFICSA-N 188.274 2.721 0 40 AFAB C[C@H](CNC1CC1)c1ccccc1 10475299 BUMVSMDZYFQUMG-SNVBAGLBSA-N 175.275 2.542 0 40 AFAB Cc1cc(C)c([C@H](C)O)cc1C 12506404 HETNQTUDBNSWTI-JTQLQIEISA-N 164.248 2.665 0 40 AFAB CCOc1ccc2c(N)cccc2c1 14982795 NJWDDIBURJQCLA-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB CC(C)(C)CNC1CCCCC1 19737916 JGWIKJLIVDTWHV-UHFFFAOYSA-N 169.312 2.955 0 40 AFAB CC(C)(C)C1CCC(CO)CC1 31308787 GGWBQKOXLMPNMS-UHFFFAOYSA-N 170.296 2.831 0 40 AFAB in-vitro CCC(=O)Cc1ccc(Cl)cc1 32007628 MIRNHGCBMVDSEI-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB COc1ccc(C)c2c1N[C@H](C)CC2 34273610 XRZAVVBRBHHNIA-SECBINFHSA-N 191.274 2.750 0 40 AFAB Cc1cccc2ccc(N)cc12 71256838 ZFPFAGBUMADOCT-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB Cc1cc(/C=C/CC(=O)O)ccc1F 71506659 RMJWZXUPNBGTEP-NSCUHMNNSA-N 194.205 2.622 0 40 AFAB CCCNc1ccn([C@@H](C)CC)n1 256049564 ALMWPNXCXVIRFR-VIFPVBQESA-N 181.283 2.676 0 40 AFAB O=C=C(c1ccccc1)c1ccccc1 1764565 ZWJPCOALBPMBIC-UHFFFAOYSA-N 194.233 2.950 0 40 AFAB c1ccc(-c2n[nH]c3ccncc23)cc1 34157204 OFMKMVLDGZVWNW-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB CC1(C)CN[C@H](c2ccccc2F)C1 83982753 UZFSTGXKPLMSAE-NSHDSACASA-N 193.265 2.886 0 40 AFAB Cc1ccc(CO)c(OC(C)C)c1C 95095217 QJSPKEDHEJVDOU-UHFFFAOYSA-N 194.274 2.583 0 40 AFAB CCCCC(F)(F)F 1571066 GENRYAJRHIWOJI-UHFFFAOYSA-N 126.121 2.739 0 40 AFAB in-vitro Oc1cccc2c(Cl)ccnc12 1856921 DEPRJVQVGXOXRN-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB in-vitro CC(C)CNC1CCCCC1 5441239 ARHUUPGCYHESJV-UHFFFAOYSA-N 155.285 2.565 0 40 AFAB in-vitro CC(C)n1cnc(Cl)c1Cl 19702719 BXFALMVGIGSSMP-UHFFFAOYSA-N 179.050 2.771 0 40 AFAB CN1CCC[C@@H]1c1ccc(F)cc1 28104755 QTNQNWWSYCSLGC-LLVKDONJSA-N 179.238 2.592 0 40 AFAB CC(C)C1CCC([C@@H](C)O)CC1 31372219 NEHPIUGJDUWSRR-KPPDAEKUSA-N 170.296 2.830 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccc(C)c(C)c1 37169393 GZPAKFKHSHIYPE-CHWSQXEVSA-N 188.270 2.996 0 40 AFAB Cc1ccc(-c2cc[nH]n2)c(C)c1 40448117 UKEFGCQNAHGBTE-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB CN[C@H](C)c1sc(C(C)C)nc1C 40994283 CVDRFFDIOJTHQW-SSDOTTSWSA-N 198.335 2.855 0 40 AFAB in-vitro Cc1ccc([C@H](N)C2CCCC2)o1 43609695 JENIPKUBWPSVHM-LLVKDONJSA-N 179.263 2.778 0 40 AFAB CC[C@@H](O)c1ccc(Cl)c(F)c1 82677766 ZBXJMNMUMLYSLN-SECBINFHSA-N 188.629 2.923 0 40 AFAB CC12CCC(CO)(CC1)C2(C)C 85385083 OTURUJFKMJQFRA-UHFFFAOYSA-N 168.280 2.585 0 40 AFAB Oc1cc(O)c2ccccc2c1Cl 85392725 VSQBHWSANDVMCH-UHFFFAOYSA-N 194.617 2.904 0 40 AFAB CNc1coc(-c2cccc(C)c2)n1 201288928 CZZIJDAFAQXNRJ-UHFFFAOYSA-N 188.230 2.692 0 40 AFAB CCCn1nccc1CO[C@@H](C)CC 408716441 NCTLOPCLWLTSBN-JTQLQIEISA-N 196.294 2.608 0 40 AFAB Cc1ccc(C)c2nc(C=O)ccc12 1526679 PAQRALDFZMAGMK-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB CCc1c(C)cccc1C 2011563 CHIKRULMSSADAF-UHFFFAOYSA-N 134.222 2.866 0 40 AFAB CN1CCCC[C@H]1Cc1ccccc1 5521534 OXIVWFPBZQTUTR-ZDUSSCGKSA-N 189.302 2.713 0 40 AFAB CCCC(C)(CCC)C(=O)O 5819695 KTHXOYWHJBTQNC-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB Cc1ccc(N)c(OCC(C)C)c1 19433727 WHLGFFSPQBDKQO-UHFFFAOYSA-N 179.263 2.612 0 40 AFAB CCC[C@@H](O)c1cc(C)ccc1OC 32008959 GNJIHTZAZNUCFF-LLVKDONJSA-N 194.274 2.837 0 40 AFAB CC(C)(C(=O)O)c1ccccc1Cl 33487180 SPKRPQSYTKMVHB-UHFFFAOYSA-N 198.649 2.702 0 40 AFAB in-vitro C[C@H]1CC(=O)c2ccsc2S1 38672075 FLJFMDYYNMNASJ-YFKPBYRVSA-N 184.285 2.815 0 40 AFAB in-vitro CC(=O)c1ccc2c(c1)CCCCO2 39477870 QVSSPFJNCQOCRU-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB Oc1csc(-c2ccc(F)cc2)n1 43179092 RDMCCHNTZAJOHG-UHFFFAOYSA-N 195.218 2.655 0 40 AFAB C/C=C/CCc1ccncc1 90211663 GPWIRQVGUXBSNL-NSCUHMNNSA-N 147.221 2.590 0 40 AFAB C[C@@H](O)c1cc(F)cc(Cl)c1 91251972 VETMHTUJMCLQPS-RXMQYKEDSA-N 174.602 2.532 0 40 AFAB COC(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@H]2C 103611462 DUGPNQRNWSMZIA-LNLATYFQSA-N 196.290 2.622 0 40 AFAB CC(C)CN[C@H](C)c1ccccc1 5832919 GSYBPFPVGKYUTI-LLVKDONJSA-N 177.291 2.993 0 40 AFAB CC(C)c1ccc2c(c1)C(=O)CC2 19727009 DUYPYGNHXIOWBV-UHFFFAOYSA-N 174.243 2.939 0 40 AFAB CCCNc1cc(OC)ccc1OC 19910737 PUDFIKZWWNRVHB-UHFFFAOYSA-N 195.262 2.526 0 40 AFAB CC[C@@H](C)C[C@](C)(CC)C(=O)O 54633839 ZBLXSGOBZUKXBT-SCZZXKLOSA-N 172.268 2.924 0 40 AFAB CC1(C)CNCc2cc(Cl)ccc21 57489813 OWWBFYGJOPKZHC-UHFFFAOYSA-N 195.693 2.721 0 40 AFAB CC(C)c1ncc2c(Cl)nccn12 75839067 RMPWIGBWIYVTEF-UHFFFAOYSA-N 195.653 2.506 0 40 AFAB in-vitro CCCNCC[C@@H]1CCCC[C@@H]1OC 85396284 AUCMTFCUYMMYEM-RYUDHWBXSA-N 199.338 2.581 0 40 AFAB Cc1sc2c(c1C)C(=O)CC=N2 101542738 KFHGWTSYGCZXBD-UHFFFAOYSA-N 179.244 2.654 0 40 AFAB CC[C@@]1(c2ccccc2)CCN(C)C1 1717953 YVHFYSBKJPZKDY-CYBMUJFWSA-N 189.302 2.670 0 40 AFAB CNc1nc2ccc(Cl)cc2s1 15042950 LZCBQCKLQRWOJK-UHFFFAOYSA-N 198.678 2.991 0 40 AFAB in-vitro CC1=N[C@@H](C(C)C)S[C@H]1C 32164445 FVCWUBASYJVIEJ-JGVFFNPUSA-N 157.282 2.565 0 40 AFAB COC(=O)c1cccc2ccsc12 34143970 MFMNLSWDVPSGBL-UHFFFAOYSA-N 192.239 2.688 0 40 AFAB COc1ccc2ccnc(C)c2c1 34770548 TWFJNUYBPIJQJR-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB CCNc1cccc(F)c1C 43319685 ZWHLHZATYFCSMM-UHFFFAOYSA-N 153.200 2.566 0 40 AFAB Cc1ccn2cc(C(F)F)nc2c1 203746890 YPTYDDWAYRABRK-UHFFFAOYSA-N 182.173 2.580 0 40 AFAB CCOC(=O)c1ccccc1SC 1688897 JMIMEGUMLPEMLS-UHFFFAOYSA-N 196.271 2.585 0 40 AFAB Cc1ccc2c(c1)CCN[C@@H]2C(C)C 11597432 INNMFMOPTDRNQK-CYBMUJFWSA-N 189.302 2.838 0 40 AFAB Cc1cc(CN)c(-c2ccccc2)o1 12370405 PQZVRVFUCJMCRZ-UHFFFAOYSA-N 187.242 2.714 0 40 AFAB in-vitro Cc1cc(=S)[nH]c(C(C)C)n1 20268442 CUTHWZYJFMSAIL-UHFFFAOYSA-N 168.265 2.571 0 40 AFAB in-vitro CCC(CC)(CN)c1ccccc1 34492084 NQHLVVJKVNCGHU-UHFFFAOYSA-N 177.291 2.703 0 40 AFAB in-vitro CCCCN[C@@H](C)CCCC 37197953 IXDGIDFQIUYTSG-JTQLQIEISA-N 157.301 2.955 0 40 AFAB C/C=C\C(F)=C(F)F 82217904 GINRQJQYVSIGAP-IHWYPQMZSA-N 122.089 2.640 0 40 AFAB Cc1cc2c(cc1C)[C@H](N)CCC2 95786735 GOGRYBOOASLTFR-GFCCVEGCSA-N 175.275 2.640 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](CCN)C2 216350660 JUNMDSUJASOKCQ-JBLDHEPKSA-N 181.323 2.798 0 40 AFAB CC(=O)C(C)(C)c1ccccc1 5430995 LWBNJLNAXDUONB-UHFFFAOYSA-N 162.232 2.553 0 40 AFAB in-vitro CC[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 5715289 DWSJULWGCHKIGA-GARJFASQSA-N 197.322 2.727 0 40 AFAB CC[C@H](O)Cc1c(C)cc(C)cc1C 53300929 HTEMKBANIALGQQ-LBPRGKRZSA-N 192.302 2.925 0 40 AFAB COc1cc(Cl)cc(O)c1Cl 59557340 KDKMSHFGQLWAQW-UHFFFAOYSA-N 193.029 2.708 0 40 AFAB CC[C@H](C)C(=O)NC1CCCCCC1 30627 NMZWTXSUAIBAND-JTQLQIEISA-N 197.322 2.872 0 40 AFAB Cn1c2ccccc2c2cc(N)ccc21 2000622 AIMXMLCYGWOKDI-UHFFFAOYSA-N 196.253 2.914 0 40 AFAB c1ccc(Cc2cc[nH]c2)cc1 2525530 LHHBKYRYNRHXNL-UHFFFAOYSA-N 157.216 2.606 0 40 AFAB CC1=NC[C@H](C)c2ccccc21 6481433 BEGGTDKXWFOTME-QMMMGPOBSA-N 159.232 2.613 0 40 AFAB CC[C@H](CC(=O)O)c1ccc(F)cc1 11628781 CAQPQVXWKXGBJO-MRVPVSSYSA-N 196.221 2.794 0 40 AFAB CC[C@H](C)N[C@H]1CCC[C@@H](C)C1 19881927 GOYUMCHHLHUILB-VWYCJHECSA-N 169.312 2.953 0 40 AFAB Cc1nn(C2CCCCC2)cc1C=O 40538509 HNYXYMLYJOXRKP-UHFFFAOYSA-N 192.262 2.509 0 40 AFAB CCOC(=N)Cc1ccc(C)cc1 47218887 FBRUBSKTCMRWCD-UHFFFAOYSA-N 177.247 2.551 0 40 AFAB CC(C)N[C@@H](C)c1ccsc1 50337385 ALZOQYQLEFEYAB-QMMMGPOBSA-N 169.293 2.807 0 40 AFAB Cc1nc(-c2ccccc2F)c[nH]1 238535837 OEFXPJNLNZAYGN-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB CC(C)[C@@H](C)NCCc1ccccc1 2027690 HZFWBUZCMODGSB-GFCCVEGCSA-N 191.318 2.863 0 40 AFAB N[C@H](Cc1cccc(Cl)c1)C1CC1 32009316 UTKYKQNIUXWYFY-LLVKDONJSA-N 195.693 2.620 0 40 AFAB Cc1cc2cc(C(=O)O)ccc2s1 34120122 APSXOACQRGXISO-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB CC(=O)CSc1ccc(C)c(C)c1 35184438 AKQJDBCIUULTOL-UHFFFAOYSA-N 194.299 2.985 0 40 AFAB Cc1cc(C)c2[nH]cc(C=O)c2c1 58823838 MLFXUBUXUOZLJP-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB CC[C@H](N)[C@@H]1C=CCc2ccccc21 85345180 JBSTWEXKDRCOHB-OLZOCXBDSA-N 187.286 2.620 0 40 AFAB ClC1(Cl)[C@H]2CCC[C@@H]21 100353038 HNNSUVSMKQVPCJ-WHFBIAKZSA-N 151.036 2.590 0 40 AFAB Clc1ccc(Cn2cccc2)cn1 4089600 QAPCQRQQBMLGKC-UHFFFAOYSA-N 192.649 2.585 0 40 AFAB CC[C@H](C)N[C@@H]1CCCC[C@@H]1C 19881920 OIZHKVFLWCNMPM-GARJFASQSA-N 169.312 2.953 0 40 AFAB CC(=O)[C@@H](C)Sc1ccccc1F 35181966 NKDBTBQEVXBXTP-MRVPVSSYSA-N 198.262 2.895 0 40 AFAB C[C@@]1(c2ccccc2Cl)CCNC1 51955367 VJSSXRCYQGHYOF-LLVKDONJSA-N 195.693 2.591 0 40 AFAB CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C 388669 UWHRPSXEBAXLDR-VWYCJHECSA-N 196.290 2.622 0 40 AFAB Fc1ccc2ccoc2c1 18544454 MUNCFYFZUDHPAG-UHFFFAOYSA-N 136.125 2.572 0 40 AFAB CCC1CCC(=CC(=O)O)CC1 20259907 WLCGGTXECPHCOQ-UHFFFAOYSA-N 168.236 2.598 0 40 AFAB Cc1cccc(C(C)C)c1C=O 39103830 RNGMRNOGEALOPW-UHFFFAOYSA-N 162.232 2.931 0 40 AFAB CSc1nc2cc(N)ccc2s1 45237567 BPOCGNSJHFKXDY-UHFFFAOYSA-N 196.300 2.600 0 40 AFAB CC(C)COc1cc(Cl)ccc1N 51608945 RPHIEYMGOJJTMM-UHFFFAOYSA-N 199.681 2.957 0 40 AFAB CC[C@](C)(O)c1ccc(F)cc1C 55191875 QKBICHTWTUPGGJ-NSHDSACASA-N 182.238 2.752 0 40 AFAB C[C@@]12C[C@H]3CC(N)(C1)C[C@](C)(C3)C2 100012883 BUGYDGFZZOZRHP-VBLDAPLVSA-N 179.307 2.694 0 40 AFAB COc1cc(C)c2c(c1)CCCC2=O 104498360 VTAAXFNRGKEUOE-UHFFFAOYSA-N 190.242 2.523 0 40 AFAB C[C@@H](Oc1ccccc1Cl)[C@H]1CO1 164841577 VNKMVQTZPCWYNB-GMSGAONNSA-N 198.649 2.506 0 40 AFAB Fc1cc2cccnc2cc1F 509430 IDDIQDVSYHYORP-UHFFFAOYSA-N 165.142 2.513 0 40 AFAB in-vitro Cc1[nH]c(=S)[nH]c1CC(C)C 4343018 SWMKUDLMSPJJNA-UHFFFAOYSA-N 170.281 2.579 0 40 AFAB C[C@H]1CC[C@H](C)N1c1cccc(N)c1 8703830 CCTWMWFUXDCJOQ-UWVGGRQHSA-N 190.290 2.646 0 40 AFAB Cc1cc(C)c2cc(C=O)cnc2c1 22124186 GNNNXFVEGZLLNS-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB c1ccc(CNCC2CCCC2)cc1 37252028 ZCDCXNDTBVMRDF-UHFFFAOYSA-N 189.302 2.966 0 40 AFAB C[C@@]1(CCc2ccccc2)CCNC1 51955115 ZEJRBAYSVMYZLY-CYBMUJFWSA-N 189.302 2.619 0 40 AFAB in-vitro CN[C@H](C)CCc1c(F)cccc1F 70452991 ZRKHRHKITJDTJF-MRVPVSSYSA-N 199.244 2.505 0 40 AFAB CC(C)(C)[C@H](C(=O)O)C1CCC1 84331813 SWIWSALVHVUKML-QMMMGPOBSA-N 170.252 2.533 0 40 AFAB Cc1ccc(C)c(C2([C@@H](C)O)CC2)c1 84350480 CUVXWCZJVMBCMK-LLVKDONJSA-N 190.286 2.716 0 40 AFAB O=C1[C@@H]2CCCCC[C@@H]1CC2 100993872 ADKYDFHEEOWNNR-RKDXNWHRSA-N 152.237 2.546 0 40 AFAB CCCOCC(Cl)(Cl)Cl 1083808059 YSKILACJWZCOQB-UHFFFAOYSA-N 191.485 2.783 0 40 AFAB Oc1ccc2c3c([nH]c2c1)CCCC3 2539130 RRCBLNWXGZIKND-UHFFFAOYSA-N 187.242 2.752 0 40 AFAB c1ccc2c(c1)[C@H]1[C@@H]3N=N[C@H]1C1(CC1)[C@H]23 3852280 SQFINENWMZQWLV-WHOHXGKFSA-N 196.253 2.864 0 40 AFAB Nc1ccccc1CNc1ccccc1 32132804 KGJUAWKSBSUKCA-UHFFFAOYSA-N 198.269 2.881 0 40 AFAB in-vitro CCOc1cccc([C@H](O)CC)c1 36519426 ZYROJNGIRYJYSA-LLVKDONJSA-N 180.247 2.529 0 40 AFAB in-vitro CCC[C@H](O)Cc1ccc(C)cc1 37465514 XMKYLHFEJYDJGC-LBPRGKRZSA-N 178.275 2.699 0 40 AFAB Cc1c(O)cccc1C(F)(F)F 38529673 VTKJXOXHZAEQQU-UHFFFAOYSA-N 176.137 2.719 0 40 AFAB CCC[C@H](C)C(OCC)OCC 43503276 BWZNJMVOWVKWOO-VIFPVBQESA-N 174.284 2.822 0 40 AFAB CCOC(=O)c1c(C)cc(F)cc1C 44200493 IBVPOZMSDKBUMP-UHFFFAOYSA-N 196.221 2.619 0 40 AFAB CC(=O)c1ccc(C)cc1OC(C)C 70159307 XNYSCHNNOXZJDF-UHFFFAOYSA-N 192.258 2.985 0 40 AFAB COc1cccc2c(C(C)=O)coc12 82882367 CAEUNNNZLVPAGI-UHFFFAOYSA-N 190.198 2.644 0 40 AFAB COc1ccc(C)c2c1NCC[C@@H]2C 83982237 KZAQIWLGSXQLGG-VIFPVBQESA-N 191.274 2.923 0 40 AFAB Oc1cc(-c2ccccc2Cl)on1 96529646 PQRNXWWMWIKAIF-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB CC(C)(C1CCNCC1)C(F)(F)F 107429323 NWLPJDZAXQWLLX-UHFFFAOYSA-N 195.228 2.575 0 40 AFAB Cc1cc(C=O)cn1C1CCCC1 223750062 DDAMOKIFBVKBIO-UHFFFAOYSA-N 177.247 2.724 0 40 AFAB C[C@@H]1CC[C@H]1CNc1ccncc1 256050183 DBKCYQBASZPIDV-ZJUUUORDSA-N 176.263 2.540 0 40 AFAB CC[C@H](C)OCc1ccnn1C(C)C 408716450 NFGGZLYLGKYGOH-JTQLQIEISA-N 196.294 2.779 0 40 AFAB Nc1c(F)cccc1SC(F)F 604221689 VMDGPTWBOBTZAQ-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB CC(C)Cc1nc2ccccc2[nH]1 509669 ICSHJXKBLINVJB-UHFFFAOYSA-N 174.247 2.761 0 40 AFAB in-vitro Cc1cccc(CCC(=O)C2CC2)c1 2516421 UHKVGQYYOBFHAJ-UHFFFAOYSA-N 188.270 2.907 0 40 AFAB CC[C@H]1CNc2ccc(OC)cc2C1 11633248 JHVGCAOUYAULBS-SECBINFHSA-N 191.274 2.689 0 40 AFAB CC(C)/C=C\CCCCC(=O)O 12370865 OCALSPDXYQHUHA-ALCCZGGFSA-N 170.252 2.844 0 40 AFAB in-vitro CCCCOC(=O)/C=C\c1ccoc1 17313672 VTTNYHLGPBTZOT-PLNGDYQASA-N 194.230 2.636 0 40 AFAB CCC(C)(C)OCc1ccccc1N 20507691 MTMDCLZWJJGCDS-UHFFFAOYSA-N 193.290 2.974 0 40 AFAB in-vitro NCc1ccccc1Nc1ccccc1 34627516 PGFFGECEBOFNBH-UHFFFAOYSA-N 198.269 2.889 0 40 AFAB Oc1ccccc1Nc1ccccn1 37868620 CSBMGDPAVLXYNE-UHFFFAOYSA-N 186.214 2.531 0 40 AFAB Cc1cc(COc2ccccc2)no1 70233752 OZRXWAWARAEBKS-UHFFFAOYSA-N 189.214 2.562 0 40 AFAB CCOc1c(N)ccc2ccccc12 71256869 OWEVBOBOMUMRLU-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB Cc1ccc(OCC(C)C)cc1O 72219806 PFSWPPDUKLUYSX-UHFFFAOYSA-N 180.247 2.735 0 40 AFAB CC[C@H](C(=O)O)[C@H]1CCC[C@H](C)C1 83822797 MJGBBPHDKHWBDT-GUBZILKMSA-N 184.279 2.924 0 40 AFAB Cc1ccc(N)c(NCC(C)C)c1 87149463 YCKBIJLZEPMIML-UHFFFAOYSA-N 178.279 2.645 0 40 AFAB Nc1ccccc1OCCC1CCC1 96511805 VLVDNSDVUZCMAJ-UHFFFAOYSA-N 191.274 2.838 0 40 AFAB C[C@H]1[C@H](C)[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 104283446 OVAPAGAIKISKIM-DCHHYWPUSA-N 160.260 2.877 0 40 AFAB Cc1cc2c(o1)CC(C)(C)CC2=O 1384944 LWBLCNXAMSLQNW-UHFFFAOYSA-N 178.231 2.743 0 40 AFAB CC[C@H]1CCCCN1C(=O)C(C)(C)C 1466465 IBSVZECXNOJXRS-JTQLQIEISA-N 197.322 2.824 0 40 AFAB CC(C)C1(C(C)C)O[C@@H](C)[C@H](C)O1 1682278 BZZHCGUGRINZGA-UWVGGRQHSA-N 186.295 2.819 0 40 AFAB Clc1ccc(C2=NCCS2)cc1 3635653 CETOTCRSQNJNNS-UHFFFAOYSA-N 197.690 2.833 0 40 AFAB CCO[C@H](C)OCCc1ccccc1 5861254 QQDGMPOYFGNLMT-NSHDSACASA-N 194.274 2.628 0 40 AFAB in-vitro C=CC(=O)Nc1ccc(SC)cc1 6019871 JFYDGNATTIHYIB-UHFFFAOYSA-N 193.271 2.533 0 40 AFAB Clc1cnc(-c2cccs2)cn1 12357070 XZYCGRPUJHTKAW-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCCCCC[C@H](C)OC 14616804 DILJBLUOUOALOF-VIFPVBQESA-N 144.258 2.992 0 40 AFAB O=Cc1ccc(OCC2CCC2)cc1 78404198 OOTWQUSVIBLBMH-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB C[C@H]1CN(c2ccccc2)N=C1Cl 98213552 CMSMOAZNWIWJNL-QMMMGPOBSA-N 194.665 2.695 0 40 AFAB CCC(=O)c1ccc(C)nc1Cl 168953011 XHSQXGQNSMXYGA-UHFFFAOYSA-N 183.638 2.636 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2[C@@H](C(C)C)N1 223713845 UTGCGJZLDLFFDT-BXKDBHETSA-N 192.306 2.636 0 40 AFAB CCCCCCF 2040711 OFERIJCSHDJMSA-UHFFFAOYSA-N 104.168 2.536 0 40 AFAB CC(C)N1CC[C@H](c2ccccc2)C1 4124771 IKRKNBZNWVMXDM-ZDUSSCGKSA-N 189.302 2.884 0 40 AFAB CCCN1CCC[C@H]1c1cccnc1 5139162 ISVARSJFNQPNRD-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB c1coc(-c2cc3cccnc3[nH]2)c1 19346955 NSKZFOXETNNJQA-UHFFFAOYSA-N 184.198 2.823 0 40 AFAB CC(C)Nc1ccc(F)cc1F 19952160 VMISTBHYUBGZJP-UHFFFAOYSA-N 171.190 2.785 0 40 AFAB CSc1nc(C)nc2ccccc12 35822644 XVVUFHKVQZEEJZ-UHFFFAOYSA-N 190.271 2.660 0 40 AFAB CCCCCC[C@@H](N)CC 36683984 YRJCXPFMFZIXRI-VIFPVBQESA-N 143.274 2.694 0 40 AFAB Nc1ccc(OC(F)F)cc1Cl 50470689 INMPKLBAJFDEKI-UHFFFAOYSA-N 193.580 2.524 0 40 AFAB in-vitro Cc1cc(C)c(C[C@H](C)O)c(C)c1 53300935 IOMZSIPZPRKMEC-NSHDSACASA-N 178.275 2.535 0 40 AFAB CC(C)(CN)CCCc1ccccc1 54634553 JLSMDWDSKCURJT-UHFFFAOYSA-N 191.318 2.994 0 40 AFAB in-vitro CCOC(=O)Nc1cc(F)ccc1C 70223312 TYJJGTIRQJUDNR-UHFFFAOYSA-N 197.209 2.703 0 40 AFAB CN1CCC[C@@H]1c1cccs1 72221638 AGGVOBMIIGKVIE-MRVPVSSYSA-N 167.277 2.515 0 40 AFAB C/C=C/C(=O)Nc1ccccc1C 82237567 UQAKKCXZGIJXLU-ZZXKWVIFSA-N 175.231 2.510 0 40 AFAB CCCOc1cc(F)cc(C(C)=O)c1 95732417 HASCAXSCKCDKKT-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB Fc1ccc(F)c2scnc12 95950087 LURSBUXQVOXZNY-UHFFFAOYSA-N 171.171 2.575 0 40 AFAB CC(C)Cc1ccc(CNC(C)C)[nH]1 226019832 LCBUYOFSHBDLLU-UHFFFAOYSA-N 194.322 2.711 0 40 AFAB CC[C@H](C)OC(=O)OCC(C)(F)F 1083809158 QOSRUDRRLZJKKS-LURJTMIESA-N 196.193 2.593 0 40 AFAB Oc1ccccc1/C=C/c1ccncc1 1036768 CBGGKRWYLPUILR-AATRIKPKSA-N 197.237 2.958 0 40 AFAB CC(C)(C)c1cc2ccncc2[nH]1 22004856 VJHOIYGZUNWFBF-UHFFFAOYSA-N 174.247 2.860 0 40 AFAB Fc1ccc(Cl)c2c1NCCC2 22217375 RRUWTMVCHNYTES-UHFFFAOYSA-N 185.629 2.837 0 40 AFAB in-vitro CC(C)(C(=O)O)C1CCCCC1 31494971 LQTWWEVXGRFIDW-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB in-vitro CCCCC(C)(C)C(C)=O 39279198 BFOHIWPVMRNQNL-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB CC(C)[C@@H](C)Nc1cccc(F)n1 40711584 RJRHCVRHUHZNDR-MRVPVSSYSA-N 182.242 2.677 0 40 AFAB CC[C@@H](O)c1cccc(C)c1C 41167871 JAQBSAIXIMCIFX-LLVKDONJSA-N 164.248 2.747 0 40 AFAB CC[C@H](O)c1ccc(F)cc1C 55202035 AAHRKIBPKVSATG-JTQLQIEISA-N 168.211 2.578 0 40 AFAB CCCOc1cc(C)cc(C)c1C=O 96526196 OWLIVODTOOZGOK-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB CC(=O)C12CCC(C(C)=O)(CC1)CC2 196673765 QWGWYJCQTJJEHN-UHFFFAOYSA-N 194.274 2.505 0 40 AFAB Cc1cccnc1NC[C@@H]1CC[C@H]1C 256050432 DZVJHWOAAAAPTA-KOLCDFICSA-N 190.290 2.848 0 40 AFAB C(=C/[n+]1ccccc1)\c1cccs1 1669510 DSCGMPTYLYMFLQ-RMKNXTFCSA-N 188.275 2.664 0 40 AFAB CC(=O)[C@@H]1[C@H](C)CC[C@@H]1C(C)C 3846077 CHJWUKMEDPBBML-IEBDPFPHSA-N 168.280 2.894 0 40 AFAB CCC[C@@](C)(O)c1cccc(F)c1 37379446 JOYMFYMMTZRQEM-LLVKDONJSA-N 182.238 2.833 0 40 AFAB FC(F)(F)Sc1cccnc1 39221726 GHTWJSDDUFAQTK-UHFFFAOYSA-N 179.166 2.694 0 40 AFAB in-vitro CC(C)CCNc1cccc(F)n1 40711910 CUXWKJALCRVOFY-UHFFFAOYSA-N 182.242 2.679 0 40 AFAB C[C@@H]1C[C@H](C(=O)O)CC(C)(C)C1 40740261 GEZQGBWIXDEHRJ-SFYZADRCSA-N 170.252 2.533 0 40 AFAB in-vitro CC(C)[C@@H](CC1CCCC1)C(=O)O 42011623 SPIOVZORWGHRTD-SNVBAGLBSA-N 184.279 2.924 0 40 AFAB in-vitro CC1=C[C@@H](C)C[C@H](/C=C/C(=O)O)C1 44201216 WKCSFGCEXAIEPE-ZFZAZDQESA-N 180.247 2.620 0 40 AFAB CCN1CCC[C@H]1c1ccnc(C)c1 72219450 CMELISBTKBIUEW-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB c1ccc(-c2cc3c(o2)CCNC3)cc1 75601302 GNEAGHCUKNVKGL-UHFFFAOYSA-N 199.253 2.592 0 40 AFAB Oc1cncc2cc(Cl)ccc12 82806763 ZZCOZIHVPGTCDN-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB O=Cc1[nH]c(Cl)c2ccccc12 88189394 MJSCGDGFZGPNLS-UHFFFAOYSA-N 179.606 2.634 0 40 AFAB CC[C@H](C)n1ccc(NCC(C)C)n1 256054547 WSXWVZZOAZHFCO-JTQLQIEISA-N 195.310 2.922 0 40 AFAB CCCCCCNC(C)C 1576547 LMJDMESPXVAQQY-UHFFFAOYSA-N 143.274 2.565 0 40 AFAB CCCCC[C@@H]1[C@@H](C)CC[C@@H]1O 2384627 AASLUBJZRBOXBK-AXFHLTTASA-N 170.296 2.974 0 40 AFAB N[C@@H]1CCC[C@H](c2ccccc2)C1 31562027 CJRUDCMOPMVAIB-NWDGAFQWSA-N 175.275 2.672 0 40 AFAB in-vitro Cc1ccc(OCC(C)C)c(N)c1 32007320 MPWXUOVVKRFSRC-UHFFFAOYSA-N 179.263 2.612 0 40 AFAB Fc1ccc(F)c(OC(F)F)c1F 47203397 RWWUWHGNLQTPAA-UHFFFAOYSA-N 198.090 2.705 0 40 AFAB Cc1c(F)cccc1[C@H]1C[C@H]1[C@@H](C)O 218695610 NFZOHHBTLCICDG-DVVUODLYSA-N 194.249 2.618 0 40 AFAB C1=CC2=C(C1)CCCC2 3635731 QSVDFJNXDKTKTJ-UHFFFAOYSA-N 120.195 2.817 0 40 AFAB Cc1cccc(-c2noc(N)c2C)c1 34976040 NVFAITJWLJFHJX-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CC1CCN(CC(C)(C)C)CC1 41168285 NJGPIFMXPVIOPE-UHFFFAOYSA-N 169.312 2.764 0 40 AFAB Cc1ccc(F)cc1[C@](C)(O)C(C)C 55192012 HUGIBYCIVCMVKZ-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB c1ccc2c(c1)N[C@@H]1CCC[C@H]21 84309846 JTROANRTWHDFMQ-MWLCHTKSSA-N 159.232 2.748 0 40 AFAB in-vitro Cc1nc2cc(Cl)c(N)cc2s1 98178143 MOWJTBJTHSFSBO-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB in-vitro NC[C@@H](CC1CC1)c1cccs1 225741636 VUAXMMNBZQQPDA-SECBINFHSA-N 181.304 2.591 0 40 AFAB CC[C@@]1(C)O[C@H](C)CC(C)(C)O1 1696977 KBLNPGQGBUFFKV-SCZZXKLOSA-N 172.268 2.717 0 40 AFAB CCCCC(=O)Nc1ccc(C)cn1 2057672 UEBOTNFHIMUYGD-UHFFFAOYSA-N 192.262 2.519 0 40 AFAB CSC1=N[C@@H]2CC(C)(C)[C@@H]2C1 5425286 PXKWQOWPXIWVPH-RNFRBKRXSA-N 169.293 2.566 0 40 AFAB CC(=O)C[C@@H](C)c1ccccc1 5751150 SYOVWIRLZABVDO-SECBINFHSA-N 162.232 2.769 0 40 AFAB c1ccc2c(NC3CC3)nsc2c1 85341347 GGQVRYAPIVMHOO-UHFFFAOYSA-N 190.271 2.871 0 40 AFAB O=C(O)c1ccc2c(c1)[C@@H]1C=C[C@@H]2C1 100994454 YWMPAYAPBFVZAA-HTQZYQBOSA-N 186.210 2.526 0 40 AFAB O=P1(N2CCCCCC2)CC=CC1 5445105 MGYYSMRXTUAGGK-UHFFFAOYSA-N 199.234 2.710 0 40 AFAB C/C=C(/C)C(=O)OCC/C=C\CC 25720442 JNWQKXUWZWKUAY-BHHIIOOYSA-N 182.263 2.852 0 40 AFAB c1ccc(CCC[C@@H]2CCNC2)cc1 42784177 BBCWYWYDYSDMAZ-CYBMUJFWSA-N 189.302 2.619 0 40 AFAB CN[C@@H](C)/C=C/c1ccccc1Cl 70452950 HIABIHSYDWPOMP-FLOXNTQESA-N 195.693 2.961 0 40 AFAB CC1(C)CC=CCC1 79679832 DRORSPJLYCDESA-UHFFFAOYSA-N 110.200 2.753 0 40 AFAB in-vitro N[C@@H](c1ccccc1F)C1CCC1 83121621 YJFHXADLILVEPX-LLVKDONJSA-N 179.238 2.626 0 40 AFAB Clc1ccccc1-c1cocn1 90494903 VTRUFIIJWIGUKF-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB CC(=O)c1oc2ccccc2c1C 3389512 MTNZPWYMBRSDTL-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB Cc1c(F)cc(N)c2c1CCCC2 22007031 MRDAYJGZTIACBF-UHFFFAOYSA-N 179.238 2.595 0 40 AFAB CC(C)[C@@H]1CNc2ccccc21 34109765 ASZQCOOQPFGESL-JTQLQIEISA-N 161.248 2.852 0 40 AFAB in-vitro Cc1ccc(-c2ccc(N)cc2)nc1 45028455 OIYGIPFBOIQFDI-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CC1(C)NCC[C@H]1Cc1ccccc1 51957216 LRHNJHMOSGWPDW-LBPRGKRZSA-N 189.302 2.617 0 40 AFAB in-vitro CNC[C@@H]1C[C@H]1c1cc(C)cc(C)c1 54590172 FMMDFZNAQQVFOL-STQMWFEESA-N 189.302 2.626 0 40 AFAB c1cc([C@@H]2CCCS2)ccn1 68590527 PTDLMLOSMYPGAV-VIFPVBQESA-N 165.261 2.650 0 40 AFAB C[C@@H]1N[C@H](C)C[C@@H]1c1ccccc1 70587210 NAMYMELPHNHNLV-SCVCMEIPSA-N 175.275 2.541 0 40 AFAB in-vitro Nc1cc(-c2ccccc2Cl)on1 85278636 IORWVKBRYQQUDC-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB CC1(c2ccccc2)CC1 111336067 OGUNTYRKFMVMLS-UHFFFAOYSA-N 132.206 2.738 0 40 AFAB Cc1c[nH]c2cnc(Cl)cc12 144540907 LXTORCANBBAFDY-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB Cc1ccc(NC[C@H]2CC[C@@H]2C)nc1 256055192 ZPZMDWVSAZZACE-WDEREUQCSA-N 190.290 2.848 0 40 AFAB CCC[C@H]1O[C@@H](C)CC(C)(C)O1 1693635 PGMLMEISMYASAA-IUCAKERBSA-N 172.268 2.717 0 40 AFAB CCCC[C@@](C)(O)C(C)C 5225340 JIEGVNXCNNWVPH-SECBINFHSA-N 144.258 2.584 0 40 AFAB Oc1ccc(CCc2ccccn2)cc1 11535838 RZKWYCPJVXNMMC-UHFFFAOYSA-N 199.253 2.572 0 40 AFAB CCc1cccc(S)c1 34588634 WULNDUPZYLKLBH-UHFFFAOYSA-N 138.235 2.538 0 40 AFAB Cc1cc(C)c2c(c1)OCCCC2=O 36928523 RZHSEQANTBKWTE-UHFFFAOYSA-N 190.242 2.659 0 40 AFAB CC(=O)c1cc(Cl)cc(C)c1O 39418018 VDHSOXMNRWSQTC-UHFFFAOYSA-N 184.622 2.557 0 40 AFAB in-vitro Nc1nc(-c2ccc(Cl)cc2)co1 50266256 RGNKJSDAGBLPJQ-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB O=Cc1cc(C2CC2)ccc1F 52886462 AMRKZTVUPLMVHI-UHFFFAOYSA-N 164.179 2.516 0 40 AFAB O=C(O)[C@@H](CC1CC1)c1ccccc1 71256945 WHKWILKAUPZJDH-NSHDSACASA-N 190.242 2.655 0 40 AFAB C[C@@H]([C@H](C)c1ccccc1)N(C)C 1720951 YWJQXWWYGFLQNJ-QWRGUYRKSA-N 177.291 2.740 0 40 AFAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)O)o1 4219157 AWPMLPOPHQPMJY-RAOXUYTKSA-N 192.214 2.501 0 40 AFAB in-vitro Cc1ccc(C2=NC(C)(C)CO2)cc1 5928726 LBKROYGEIXIACO-UHFFFAOYSA-N 189.258 2.550 0 40 AFAB CCCn1c(C)cc2cc(N)ccc21 6681933 FJSUZHWGZRPMNJ-UHFFFAOYSA-N 188.274 2.942 0 40 AFAB CCC[C@@H](C)NC(=O)C1CCCCC1 13716936 XPXXUSPMTWSTHK-SNVBAGLBSA-N 197.322 2.872 0 40 AFAB C[C@@H]1OC([C@@H]2CC=CC[C@@H]2C)O[C@@H]1C 17783527 AEMZSGRPWDUTSD-GGGPIKAHSA-N 196.290 2.739 0 40 AFAB Fc1ccc(-c2ccc[nH]2)cc1 34183914 LCOFHYTVTLZQJC-UHFFFAOYSA-N 161.179 2.821 0 40 AFAB CC(=O)CSc1ccccc1F 35181968 OKTYDUGHDYCWPI-UHFFFAOYSA-N 184.235 2.507 0 40 AFAB CCC(O)(CC)c1ccc(OC)cc1 37462802 TVPKOHYIKNWMLR-UHFFFAOYSA-N 194.274 2.703 0 40 AFAB Cc1ccc([C@@H]2CCC[C@H]2N)cc1 60714087 RQLKKCBXVXGQSE-NWDGAFQWSA-N 175.275 2.590 0 40 AFAB in-vitro CCc1ccc([C@@H](O)C(C)(C)C)o1 68592636 VXLWBLWVGDNGMP-SNVBAGLBSA-N 182.263 2.922 0 40 AFAB in-vitro FC(F)(F)c1cccc2ncoc12 142992039 OCAYRGSXOKSMEA-UHFFFAOYSA-N 187.120 2.847 0 40 AFAB CCCNc1cn(CC(C)C)nc1C 256051001 HIGYICDALFGIOC-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CCCN1Cc2cc[nH]c2C[C@H]1CC 260825809 FIPNTUBLFWSNDY-LLVKDONJSA-N 192.306 2.561 0 40 AFAB O[C@@]12CCCCC[C@H]1c1ccccc12 3847725 JMTSXWGSSWFYNM-AAEUAGOBSA-N 188.270 2.936 0 40 AFAB CC1(C)CCC[C@@]2(C)OC(=O)C[C@@H]12 14722800 IGSYVKHPYSDDQD-GZMMTYOYSA-N 182.263 2.518 0 40 AFAB C[C@H](O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 20391907 IMFGFUBUTCEIME-WHGOUJPWSA-N 196.677 2.824 0 40 AFAB COc1cc(Cl)c(N)c(Cl)c1 22057019 YWADYUWJRWZMSS-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB in-vitro CC[C@@]1(O)C[C@@H](C)CC(C)(C)C1 37375537 YGFGIINUFVLBLJ-GXSJLCMTSA-N 170.296 2.974 0 40 AFAB CC(C)(C)CNCc1ccccc1F 40492638 QGPGZBVAIZSVSM-UHFFFAOYSA-N 195.281 2.961 0 40 AFAB CC(C)[C@H](C)NC(=O)c1cccs1 60249689 JKTNXLNUXPXYDU-QMMMGPOBSA-N 197.303 2.522 0 40 AFAB C=Cc1cnc(N2CCCC2)cc1C 72223485 BZLRHTOFLMOMMZ-UHFFFAOYSA-N 188.274 2.633 0 40 AFAB Cc1cc(C(F)F)cnc1Cl 95836488 DRMQKYXFWZBFIV-UHFFFAOYSA-N 177.581 2.981 0 40 AFAB C[C@H](N)[C@@]12CCC[C@@H]1[C@@H]1CC[C@@H]2C1 100740553 ZBDYDVOVTKTDRB-VSSNEEPJSA-N 179.307 2.550 0 40 AFAB CC1=Cc2c(C)cccc2C1 136785074 DMWGZCQLUKRZMH-UHFFFAOYSA-N 144.217 2.954 0 40 AFAB COc1ccsc1C(F)F 575629136 KHEFMHYXOKCWDM-UHFFFAOYSA-N 164.176 2.694 0 40 AFAB Cc1cccc(CCF)c1 1726702 UKWCATGJYJSBPR-UHFFFAOYSA-N 138.185 2.507 0 40 AFAB Cc1ccc(N2CCSC2=O)cc1 4592083 NPWCGCIJRRXGEB-UHFFFAOYSA-N 193.271 2.668 0 40 AFAB N[C@@H](Cc1ccccc1)c1ccco1 11601911 OFRPSIPXXNUCPX-NSHDSACASA-N 187.242 2.522 0 40 AFAB CCCCCNCc1ccc(C)o1 19901264 IVWYZLPEFDSHAX-UHFFFAOYSA-N 181.279 2.868 0 40 AFAB CCOCCCN[C@H]1CCCC[C@@H]1C 19962817 SJZNTXQJEUDLBX-RYUDHWBXSA-N 199.338 2.581 0 40 AFAB CCN[C@H](C)c1cccc(OCC)c1 34822232 ONYHIRVBPSYUPB-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB CC(C)c1cc(C(=O)O)n(C(C)C)c1 78404806 MFOGZMGGNLDMDP-UHFFFAOYSA-N 195.262 2.891 0 40 AFAB Clc1ccc2c(c1)[C@H]1O[C@@H]1CC2 100234976 ANQJGYQAFBUBFJ-NXEZZACHSA-N 180.634 2.726 0 40 AFAB N#Cc1c(F)cc(C2CC2)cc1F 224448805 YORZYDBJCCRCRR-UHFFFAOYSA-N 179.169 2.714 0 40 AFAB COc1c(F)ccc(F)c1Cl 2382104 LLMVUPUEULMHRP-UHFFFAOYSA-N 178.565 2.627 0 40 AFAB Cc1ccc(C)c(F)c1C 2540336 OYMMYOTXMKNHEH-UHFFFAOYSA-N 138.185 2.751 0 40 AFAB O=C(O)C[C@@H](c1ccccc1)C1CC1 11628805 LYEFZEPKODJVHX-NSHDSACASA-N 190.242 2.655 0 40 AFAB CCC(=O)N1CCC[C@H]2CCCC[C@@H]21 32819493 XFSQJLPTFQUVBE-MNOVXSKESA-N 195.306 2.578 0 40 AFAB CNC(C)(C)Cc1ccc(C)cc1 58519157 FCBCXAGEVMLSOA-UHFFFAOYSA-N 177.291 2.536 0 40 AFAB CCCCCNCC1CC(C)C1 85392866 NXFHTKIWACRWON-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB C[C@@H](CCC(=O)O)Cc1ccccc1 1764869 OAAIFCQAOVCUKT-JTQLQIEISA-N 192.258 2.730 0 40 AFAB Cc1ccc(O)c2c1CCCC2 4742633 HYLZFSOBYKZEKG-UHFFFAOYSA-N 162.232 2.579 0 40 AFAB CSC1=N[C@H]2CC(C)(C)[C@@H]2C1 5425505 PXKWQOWPXIWVPH-RQJHMYQMSA-N 169.293 2.566 0 40 AFAB CCOc1ccc(C)cc1C(C)=O 20133915 MKMBQKWVUDEEHR-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB CCCCOc1ccccc1[C@@H](C)N 22223409 PSWAAJZLNDGJSN-SNVBAGLBSA-N 193.290 2.885 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F 34973057 KKVBPWIPDGRNMV-UWVGGRQHSA-N 196.196 2.657 0 40 AFAB O=Cc1csc(-c2ccsc2)n1 37974045 QXHCPMXMQIOHLG-UHFFFAOYSA-N 195.268 2.684 0 40 AFAB in-vitro Cc1sc(Cl)cc1C=O 76593846 WRWUKFFTDKMORG-UHFFFAOYSA-N 160.625 2.522 0 40 AFAB CCCNCCCC1CC(C)C1 242648692 RDNLHGKCISRRAN-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB CN(Cc1ccccc1)c1ccncc1 389711 LWZDSXONSDJDOH-UHFFFAOYSA-N 198.269 2.718 0 40 AFAB Cc1cc2c(C)cccc2[nH]1 15120008 YBUMNVFXMLIKDZ-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB endogenous,in-man CCc1ccc2cc[nH]c2c1 21303992 NLAHUZMFMIIFDE-UHFFFAOYSA-N 145.205 2.730 0 40 AFAB O=Cc1ccc2ccccc2c1F 21987191 YPWUQMKWNNQMDX-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CC(=O)c1sc(C(C)(C)C)nc1C 32627277 RODSPZYICFCYLS-UHFFFAOYSA-N 197.303 2.952 0 40 AFAB CCC(CC)C[C@H]1CCCNC1 42784215 LJISCEJMUPJRHP-LLVKDONJSA-N 169.312 2.812 0 40 AFAB CC(C)(C)SC[C@@H]1CCCNC1 43471694 VJAWFSDQRAKGMP-SECBINFHSA-N 187.352 2.518 0 40 AFAB c1cc2cc(C3=NCCC3)ccc2[nH]1 72221715 FZLHUCUIZNIIOP-UHFFFAOYSA-N 184.242 2.751 0 40 AFAB CC(C)c1ncc(Cl)cc1C=O 79047715 HVBTWDKMYVAGPW-UHFFFAOYSA-N 183.638 2.671 0 40 AFAB CCCCCNCc1ccoc1C 85396536 OGOOAXJFBOIEBX-UHFFFAOYSA-N 181.279 2.868 0 40 AFAB CC1CCCCCC1 88242666 GYNNXHKOJHMOHS-UHFFFAOYSA-N 112.216 2.977 0 40 AFAB CC(=O)[C@H]1C[C@H]2[C@H](C=C1C)C2(C)C 100076293 DXLORVVCLBWYCC-DCAQKATOSA-N 178.275 2.814 0 40 AFAB CC(C)(C)Nc1ncc(F)cc1F 147655331 GHCGVGZZQYHKJR-UHFFFAOYSA-N 186.205 2.570 0 40 AFAB CCCN1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712108 APZWDDCYNSTPGO-UWVGGRQHSA-N 192.306 2.732 0 40 AFAB Cc1cnc2cc[nH]c2c1Cl 1776011123 PLXNYJUNUSJSFV-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CCC(CC)(CC)CC(=O)O 1684148 QMMDXTOYMCXXDF-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB C[C@@H]1CCC(C)(C)C1 1699407 OBKHYUIZSOIEPG-SSDOTTSWSA-N 112.216 2.833 0 40 AFAB C=C/C=C/C(C)(C)C 2563364 YKCQGTKPNABNLF-VOTSOKGWSA-N 110.200 2.775 0 40 AFAB c1cc2cscc2s1 5605232 PFZLGKHSYILJTH-UHFFFAOYSA-N 140.232 2.963 0 40 AFAB CCC[C@@H](N)c1ccc(F)cc1F 19968993 UYWOZTJRNLKMSP-SNVBAGLBSA-N 185.217 2.765 0 40 AFAB CC[C@@](C)(O)c1ccc(OC)c(C)c1 95739100 NPLYTDNQYGALSO-GFCCVEGCSA-N 194.274 2.621 0 40 AFAB CC(C)n1cnc2ccc(Cl)nc21 96311452 QMFCMKPYQQBAOZ-UHFFFAOYSA-N 195.653 2.666 0 40 AFAB NN[C@@H]1CCCC[C@H]1C1CCCCC1 104537245 MCENMTOBWFFEIS-NWDGAFQWSA-N 196.338 2.589 0 40 AFAB Cc1ccc(NC[C@H]2CC[C@H]2C)nc1 256055189 ZPZMDWVSAZZACE-GHMZBOCLSA-N 190.290 2.848 0 40 AFAB O=C(O)Oc1ccc(F)cc1Cl 2513897 BUPCSORIGUDIPX-UHFFFAOYSA-N 190.557 2.536 0 40 AFAB Nc1cccc2cccc(F)c12 35269284 UGETXCOJGZUORS-UHFFFAOYSA-N 161.179 2.561 0 40 AFAB in-vitro O=C(c1ccc(Cl)s1)C1CC1 36156519 OZCIQNAUYFUAHR-UHFFFAOYSA-N 186.663 2.994 0 40 AFAB C[C@H]1CCCN1Cc1ccccc1 36404399 PABZWDUKSBQYMP-NSHDSACASA-N 175.275 2.671 0 40 AFAB CC(=O)Sc1ccc(Cl)cc1 36437073 QERKIPHHPNUKGG-UHFFFAOYSA-N 186.663 2.979 0 40 AFAB C[C@@H](N)Cc1cc2ccccc2s1 44460701 LQRQTYOYXPEWJR-MRVPVSSYSA-N 191.299 2.791 0 40 AFAB CC1=C(C)CCCC1 54962150 TXNWMICHNKMOBR-UHFFFAOYSA-N 110.200 2.897 0 40 AFAB Cc1cccc(C(C)C)c1CC(=O)O 57937248 OAXREQLCFJFOGS-UHFFFAOYSA-N 192.258 2.746 0 40 AFAB CCc1cccc(C(=O)C(F)F)c1 158646700 WJBWXQZPOIWQMD-UHFFFAOYSA-N 184.185 2.697 0 40 AFAB CCC/C=C(/CC)COC(C)=O 1602666 MUSLRNLXBQWGCV-YFHOEESVSA-N 170.252 2.686 0 40 AFAB CCCCN1C[C@H]2CC=CC[C@@H]2C1 1682878 DZWKCGBJDRQHFU-VXGBXAGGSA-N 179.307 2.685 0 40 AFAB CC(C)C1=CCCC1 2600036 HDFWVJAQABCYDP-UHFFFAOYSA-N 110.200 2.753 0 40 AFAB Cc1ccc2sc(CN)cc2c1 4298886 ARTWFDDISCPIBU-UHFFFAOYSA-N 177.272 2.668 0 40 AFAB Cc1cc(C)c2c(c1)CCCN2 19948207 IIYDCBDQCBTBFF-UHFFFAOYSA-N 161.248 2.662 0 40 AFAB in-vitro Cc1cc(Cl)cc2c1OCCC2=O 34195882 WCTQTQFZRIHBON-UHFFFAOYSA-N 196.633 2.614 0 40 AFAB in-vitro COc1ccc(C(=O)O)c(C(C)C)c1 36202070 ADZHRDGTNDTIKS-UHFFFAOYSA-N 194.230 2.517 0 40 AFAB in-vitro Cc1cc(C)c(/C=C/CO)c(C)c1 36455978 BVUVTKNRNIVRRY-SNAWJCMRSA-N 176.259 2.617 0 40 AFAB in-vitro CC/C=C/C/C=C\CCOC(C)=O 38634213 CMNKZQXSZSHGNF-HTKRNXBHSA-N 182.263 2.852 0 40 AFAB CC(C)COc1cc(N)ccc1Cl 78446033 FRWJBSQCPVNIKC-UHFFFAOYSA-N 199.681 2.957 0 40 AFAB N[C@H](CC1CC1)c1ccccc1F 78678103 OAGSFFHETKZZBJ-LLVKDONJSA-N 179.238 2.626 0 40 AFAB Cc1csc(CC2CCC2)n1 141920436 NHXDDTAJMNERDA-UHFFFAOYSA-N 167.277 2.794 0 40 AFAB C[C@@H]1CC[C@@H]1COc1ccccn1 256050374 DUNODFMDNVVXMG-NXEZZACHSA-N 177.247 2.507 0 40 AFAB Cc1ccc(S/C=C/C(=O)O)cc1 1595572 VKDXMULQZDVYFG-VOTSOKGWSA-N 194.255 2.685 0 40 AFAB c1ccc2c(c1)cc1n2C[C@H]2CN=N[C@H]12 5594268 KRQCYIVMWCDSOT-SKDRFNHKSA-N 197.241 2.778 0 40 AFAB CNc1cccc(OC(F)(F)F)c1 20056280 WKTJARICUXIGKW-UHFFFAOYSA-N 191.152 2.627 0 40 AFAB in-vitro CCNc1c(C)cccc1CC 32006251 DZCOJTARAIFANF-UHFFFAOYSA-N 163.264 2.989 0 40 AFAB Cc1ccccc1[C@@](C)(O)C1CC1 37462820 KSOXSLBTUCDLDF-LBPRGKRZSA-N 176.259 2.613 0 40 AFAB CCCCc1ccc(C)c(N)c1 39136016 ITYJPGVYIFPALO-UHFFFAOYSA-N 163.264 2.920 0 40 AFAB C1=C(c2ccc3ccccc3c2)CNC1 90755470 NBMKPMWMHZDKQM-UHFFFAOYSA-N 195.265 2.826 0 40 AFAB C[C@H](N)c1c(F)ccc(Cl)c1F 95684290 UKEISJPGIGAFMV-BYPYZUCNSA-N 191.608 2.638 0 40 AFAB CC(C)[C@@H](O)C1CCCCC1 1481755 DZNUOUOIPRQTTB-SNVBAGLBSA-N 156.269 2.584 0 40 AFAB in-man CCCC(C)(C)CCC(=O)O 2578816 YJUJGBZYQJQTFX-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB Brc1cccc([C@H]2CO2)c1 6092321 YUPLJNGZNHMXGM-MRVPVSSYSA-N 199.047 2.520 0 40 AFAB in-vitro C/C=C\c1ccc(OCC)c(O)c1 12494739 RADIRXJQODWKGQ-HYXAFXHYSA-N 178.231 2.824 0 40 AFAB CN[C@H](C)c1cc2ccccc2o1 12778466 JLKRQCDKFNFEIQ-MRVPVSSYSA-N 175.231 2.713 0 40 AFAB in-vitro O=Cc1ccn(C2CCCCC2)c1 20154841 HXPPVRJYJMNGAW-UHFFFAOYSA-N 177.247 2.806 0 40 AFAB CC[C@@H](O)c1cc(C)ccc1C 32006288 VHFHVLYXKPLTID-LLVKDONJSA-N 164.248 2.747 0 40 AFAB CO[C@@H](C)c1ccc(F)cc1 71405428 QJVVITCWTCLUAK-ZETCQYMHSA-N 154.184 2.533 0 40 AFAB [C-]#[N+]c1cc(Cl)ccc1OC 95851764 IJPJMQBUSZVYEA-UHFFFAOYSA-N 167.595 2.899 0 40 AFAB CSc1nc2c(C)cccc2o1 149910666 LMZRZWJQHYFLQM-UHFFFAOYSA-N 179.244 2.858 0 40 AFAB CN[C@H](C)Cc1coc2ccccc12 258214033 OXFJYZXSCAARMC-SECBINFHSA-N 189.258 2.583 0 40 AFAB in-vitro COC(=O)C12CCC(CC1)C(C)(C)C2 575423219 LIBQKTSAQJZIIB-UHFFFAOYSA-N 196.290 2.766 0 40 AFAB CC[C@H](C)OC(=O)c1ccccc1 4824309 LSLWNAOQPPLHSW-VIFPVBQESA-N 178.231 2.642 0 40 AFAB COc1ccc([C@@H](C)NC(C)C)cc1 19880604 WJYKDBLLSUSAFI-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB C[C@@H](CO)c1ccc2ccccc2c1 34278717 ZWXFVNCTKLTZEZ-JTQLQIEISA-N 186.254 2.936 0 40 AFAB F/C(Cl)=C(/F)Cl 64370176 UPVJEODAZWTJKZ-OWOJBTEDSA-N 132.924 2.530 0 40 AFAB in-vitro CC[C@@]1(C)C[C@@H](N)c2ccccc2O1 82162662 GRSLNYGHBQAPEG-PWSUYJOCSA-N 191.274 2.638 0 40 AFAB Clc1ccn2c(Cl)cnc2c1 89202128 RBIMNAOARNUPRG-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB CC[C@H](O)Cc1ccc(Cl)cc1C 96543490 BLWPPGVAGQEURP-NSHDSACASA-N 198.693 2.962 0 40 AFAB C[C@@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366305 IJUHVSZPOHPVLE-LAEOZQHASA-N 166.264 2.648 0 40 AFAB COC(=O)c1c(C)cc(Cl)cc1C 145623959 AYZBBWJXRTYFHI-UHFFFAOYSA-N 198.649 2.743 0 40 AFAB C1=C[C@H]2C[C@H]1C/C2=C\N1CCCCC1 211747824 LUUAIDJWSKPHAJ-NYKRYYGFSA-N 189.302 2.952 0 40 AFAB CC[C@]1(C)OCC(C)(C)[C@H](C)O1 1667378 HIYVTLGVRBZEDM-WCBMZHEXSA-N 172.268 2.574 0 40 AFAB C=CC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1 1698703 ZMTBGVBNTHTBEC-ZJUUUORDSA-N 196.290 2.930 0 40 AFAB C/C=C/Cc1ccc(O)cc1 1866906 CHQPRDVSUIJJNP-NSCUHMNNSA-N 148.205 2.511 0 40 AFAB CC(C)CC[C@H](C(=O)O)C(C)C 2037885 ZOINHQMIOAPOSQ-VIFPVBQESA-N 172.268 2.779 0 40 AFAB C[n+]1ccc(/C=C\c2ccccc2)cc1 4895960 YVXDRFYHWWPSOA-FPLPWBNLSA-N 196.273 2.682 0 40 AFAB CC(C)(C)[C@@H](N)c1cccs1 19841932 VIDGALYHKGLIBL-QMMMGPOBSA-N 169.293 2.794 0 40 AFAB O=Cc1cc(-c2ccccc2)ccn1 38890839 AAUMFILRCKHZQP-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB Cc1ccccc1C1(CC(=O)O)CC1 41204977 TWHLKVMLSMGBIC-UHFFFAOYSA-N 190.242 2.501 0 40 AFAB CSc1nnc(C2CCCCC2)o1 41383826 XOQGASWGRQNLNZ-UHFFFAOYSA-N 198.291 2.839 0 40 AFAB C[C@@]1(O)C[C@H]2CC[C@@H]1c1ccccc12 45027977 KMLSZFNJMNQIJO-OASPWFOLSA-N 188.270 2.802 0 40 AFAB Cc1cccc([C@H](N)CCC(C)C)n1 82451513 AWVGQVJKGSXLSA-LLVKDONJSA-N 192.306 2.826 0 40 AFAB CC(=O)c1cccc(C(F)F)c1 95631348 HDOQKRPLIMKIPF-UHFFFAOYSA-N 170.158 2.827 0 40 AFAB CC12C[C@@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 100245753 XKTXEVJPJZIGGL-CRRMYELQSA-N 194.274 2.678 0 40 AFAB CCCCOCc1ccnn1C(C)C 408716943 SZMROFMRMPRQFG-UHFFFAOYSA-N 196.294 2.781 0 40 AFAB O=C(c1ccc(C2CC2)nc1)C1CC1 1395458 UMMFAGRCUJKALS-UHFFFAOYSA-N 187.242 2.552 0 40 AFAB Cc1ccnc2c(C)cccc12 2012004 DULGUAMZWACUFO-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)C[C@@H]2C(=O)O 3846338 VOBJQLFVZLUNHE-RNSXUZJQSA-N 182.263 2.533 0 40 AFAB N[C@@H]1CCCC[C@@H]1Cc1ccccc1 6780126 YOPIHDSNQOMRGC-CHWSQXEVSA-N 189.302 2.747 0 40 AFAB CCc1ccc(CC[C@H](C)NC)cc1 11631370 UOFZJCJXBWZUDZ-NSHDSACASA-N 191.318 2.790 0 40 AFAB ClC1(Cl)Oc2ccccc2O1 16125100 NMNKOUVBELKKTR-UHFFFAOYSA-N 191.013 2.547 0 40 AFAB in-vitro CC(C)C[C@H](C)NCc1ccco1 22150246 BMFPUDLVBYHXDM-JTQLQIEISA-N 181.279 2.804 0 40 AFAB CC[C@H](C)C(=O)N1CCCCCCC1 32895662 JDHAPBPVBWMVPE-NSHDSACASA-N 197.322 2.825 0 40 AFAB OCc1ccccc1NC1CCCC1 37133657 CNANPOWIWDGFIN-UHFFFAOYSA-N 191.274 2.533 0 40 AFAB CCN[C@H]1CCCCCC[C@@H]1OCC 44045638 PKACCBJMYOZDFL-RYUDHWBXSA-N 199.338 2.724 0 40 AFAB Cc1ccc(F)cc1[C@@](C)(O)C(C)C 55192015 HUGIBYCIVCMVKZ-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB CN[C@H](C)/C=C(\C)c1ccccc1 70453373 LOOQZOCRXIARFI-PBQZMEPESA-N 175.275 2.698 0 40 AFAB Cc1c(O)ccc(C(=O)C2CC2)c1C 71456777 JEVCTRYFOFBPON-UHFFFAOYSA-N 190.242 2.602 0 40 AFAB C=Cc1ccc(NCCC)nc1C 72224262 OLXSIJHPLJTQMY-UHFFFAOYSA-N 176.263 2.855 0 40 AFAB CC(C)[C@@H]1CCC(=O)C[C@@H]1C 84685722 IBFKCSXNSLCITI-WPRPVWTQSA-N 154.253 2.648 0 40 AFAB in-vitro CC(C)c1ccn(CC2CCC2)n1 96509191 DJNYMALIDHWIOD-UHFFFAOYSA-N 178.279 2.807 0 40 AFAB O=C1C[C@@H]2CC[C@@H]1c1ccccc12 100057911 JTAWEGXLKGECMT-GZMMTYOYSA-N 172.227 2.620 0 40 AFAB COC(=O)c1ccc(C2CCC2)cc1 150074909 RIIYGQLUKVISMU-UHFFFAOYSA-N 190.242 2.741 0 40 AFAB C[C@@H]1CC(=O)c2c([nH]c3ccccc23)C1 3102311 MNDQLNHLTBCQTK-QMMMGPOBSA-N 199.253 2.933 0 40 AFAB CCCCc1[nH]c(=S)[nH]c1C 4342687 FEYSTHNDFVQQSD-UHFFFAOYSA-N 170.281 2.723 0 40 AFAB C=Cn1ccc(CCC)c1C 5714811 CRZRKGSJNIAPIJ-UHFFFAOYSA-N 149.237 2.850 0 40 AFAB O=C1CC[C@@H](c2ccc(Cl)cc2)O1 5841974 MDOWPKVKTIICSH-VIFPVBQESA-N 196.633 2.718 0 40 AFAB CCOc1cc(C)c(C=O)c(C)c1 12137814 GHPBPWUWHKNBRQ-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB in-vitro CC1(C)CCC[C@]2(C)OC(=O)C[C@@H]12 14722802 IGSYVKHPYSDDQD-KWQFWETISA-N 182.263 2.518 0 40 AFAB Clc1cccc(C2=CCNCC2)c1 19811383 GUMKLSMBRGGWAH-UHFFFAOYSA-N 193.677 2.717 0 40 AFAB c1ccc2c(-c3cn[nH]c3)c[nH]c2c1 20533810 LAUZGQFZTMIABE-UHFFFAOYSA-N 183.214 2.558 0 40 AFAB Cc1cc(C)c2c(c1)O[C@H](C)CC2=O 35741181 LLSYTODMUIRKFN-SECBINFHSA-N 190.242 2.657 0 40 AFAB COC[C@@H](C)Nc1cccc(Cl)c1 53172237 AEFCLZYVDIAQHU-MRVPVSSYSA-N 199.681 2.787 0 40 AFAB N[C@H]1CC[C@@H](c2ccc(Cl)cc2)C1 57489843 VLWUANCHXYIWIX-KOLCDFICSA-N 195.693 2.935 0 40 AFAB C1=C/[C@H]2C[C@H]2CCCC/1 71785502 DFBZILPYKSEQDY-AFRAPRFESA-N 122.211 2.753 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2[C@H](C)N1CC 260825899 ONRKVGRMXWECIJ-VHSXEESVSA-N 192.306 2.732 0 40 AFAB C[C@@H]1CCCN(c2ccccc2N)C1 819587 ODFNRXOCZNMLRU-SNVBAGLBSA-N 190.290 2.505 0 40 AFAB in-vitro COc1cccc(NCC(C)C)c1 19964007 CAFZMKMGDSLQQY-UHFFFAOYSA-N 179.263 2.763 0 40 AFAB in-vitro Cc1ccsc1[C@H](O)c1ccoc1 42731119 FEBJEYKURHXEAX-SECBINFHSA-N 194.255 2.731 0 40 AFAB CC1(C)CCC[C@](O)(C(F)(F)F)C1 70684478 LHYHVKHAARQLED-MRVPVSSYSA-N 196.212 2.880 0 40 AFAB C=Cc1ccc(N2CCCCC2)nc1 72225459 LZAFIHGZMMPDDH-UHFFFAOYSA-N 188.274 2.715 0 40 AFAB Cc1ccc(C2(CN)CC=CC2)cc1 83740559 TXXNVHGBFVFDDC-UHFFFAOYSA-N 187.286 2.542 0 40 AFAB Nc1cccc2nc(Cl)sc12 95935181 UCQKSFXZSSOCIF-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB CCCc1ccc(C[C@@H](C)O)cc1 96543456 CNJZIFRAJFAKQB-SNVBAGLBSA-N 178.275 2.562 0 40 AFAB CC(=O)CC(=O)c1ccccc1Cl 100596167 CYPYOGOPKDBEFY-UHFFFAOYSA-N 196.633 2.502 0 40 AFAB in-vitro Nc1c(F)ccc(F)c1C(F)(F)F 306912478 MSRFRWLBWPYYSQ-UHFFFAOYSA-N 197.106 2.566 0 40 AFAB in-vitro FC(F)c1c[nH]c2ccncc12 575629509 ZCGOQZVFMDGXBI-UHFFFAOYSA-N 168.146 2.501 0 40 AFAB c1coc(-c2ncc3ccccn23)c1 1463335 LGLGYGAFVWTIAM-UHFFFAOYSA-N 184.198 2.594 0 40 AFAB CC[C@@H](C)[C@@H](O)c1ccccc1 2528277 XYYQWQIEEXLXDX-MWLCHTKSSA-N 164.248 2.766 0 40 AFAB C[C@@H]1CCC[C@H](CCO)CC1 4691792 RTDQNBGTIROCLY-ZJUUUORDSA-N 156.269 2.585 0 40 AFAB CCc1nc2c(s1)CCCC2 5508726 OVYSRRSGVXVIBT-UHFFFAOYSA-N 167.277 2.584 0 40 AFAB CC(C)(O)Cc1cccc(Cl)c1 19780389 JNJIFPQDIPGVED-UHFFFAOYSA-N 184.666 2.653 0 40 AFAB in-vitro CCC1CCC(N[C@H](C)COC)CC1 19904390 UNGGSAKIJWQSGL-VOMCLLRMSA-N 199.338 2.580 0 40 AFAB CCN(CC)C(=O)c1ccc(C)s1 33023617 NEAXPXRGDVHPRD-UHFFFAOYSA-N 197.303 2.539 0 40 AFAB CC(C)COc1cccc([C@H](C)O)c1 35627546 JHRJEQWKAODIEN-JTQLQIEISA-N 194.274 2.775 0 40 AFAB CC(=O)CCc1ccccc1Cl 37479126 IODZQCDPJUFKQW-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB Cc1cc2ccccc2cc1C=O 39286360 MYQVYINMBFXSON-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB Cc1cc(Cl)cc(C)c1C(=O)O 39386322 ONVNRYJOMHDJER-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB in-vitro CC[C@H](C)c1ccc([S@@](=O)O)cc1 72986173 HZVWPDWBGHRZMI-QMMMGPOBSA-N 198.287 2.781 0 40 AFAB Cc1cccc(C(=O)C(F)F)c1C 95916806 KMIGLHWIWOJHOB-UHFFFAOYSA-N 184.185 2.751 0 40 AFAB CC(C)[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711341 UNUBIPQUHWMMCX-BXKDBHETSA-N 192.306 2.588 0 40 AFAB Oc1noc2cc3ccccc3cc12 1857794628 DPIGZCIBDUBRBC-UHFFFAOYSA-N 185.182 2.687 0 40 AFAB Cc1ccc2sc(C)[n+](C)c2c1C 370093 LEEZMSSUTAJJNW-UHFFFAOYSA-N 192.307 2.651 0 40 AFAB CCCC[C@@H](CN)c1cccs1 2044967 SBIALDIUXMIBEW-VIFPVBQESA-N 183.320 2.981 0 40 AFAB COc1ccc(OC)c2c1CCCC2 7089666 UOTXDEQTGOATIK-UHFFFAOYSA-N 192.258 2.583 0 40 AFAB Cc1ccc(-c2ncc(C=O)s2)o1 40996492 NUCZJWCEJJECPL-UHFFFAOYSA-N 193.227 2.524 0 40 AFAB in-vitro CCSc1ccc([C@@H](C)O)cc1 41166378 QIVPQYIMOYHZIO-MRVPVSSYSA-N 182.288 2.852 0 40 AFAB CC(C)Cc1ccc(CCCO)cc1 59970208 JFAIHGYUKITHLQ-UHFFFAOYSA-N 192.302 2.810 0 40 AFAB in-vitro CC(=O)c1ccc(C(=O)C(C)C)cc1 65734094 OKDVJTURSCLUBA-UHFFFAOYSA-N 190.242 2.728 0 40 AFAB in-vitro C=C=CCCc1ccccc1 78521197 UQFBTHBETMAYBM-UHFFFAOYSA-N 144.217 2.960 0 40 AFAB Cc1ccc2cc(F)c(C)cc2n1 85399596 TYWFHKKKXKGBBC-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB CCCC[C@H](CC)CN1CCOCC1 90426478 PLDOUZLGXUWKRT-LBPRGKRZSA-N 199.338 2.535 0 40 AFAB CCc1ccc(Oc2cn[nH]c2)cc1 95095557 WRGOIFMRPFUWBJ-UHFFFAOYSA-N 188.230 2.764 0 40 AFAB CC(C)COc1cc(C=O)ccc1F 95732293 LFKIXIIEAROFTC-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CC(C)CCC(=O)c1ccoc1 1580553 LVHLZMUFIYAEQB-UHFFFAOYSA-N 166.220 2.899 0 40 AFAB endogenous,in-man Cc1c(O)ccc(Cl)c1C 1690024 CFCVHJRJEWDVOG-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB c1csc(N2CCCCC2)c1 2512376 SVUBKHLEMUNAQT-UHFFFAOYSA-N 167.277 2.738 0 40 AFAB biogenic CC(C)(C)n1cncc1C(F)(F)F 2569629 AMELBPJWJCGTTH-UHFFFAOYSA-N 192.184 2.657 0 40 AFAB CC(=O)O[C@H]1CC[C@@H]2CCC[C@@H]2C1 4692236 SNEHRCOGXREQDQ-AXFHLTTASA-N 182.263 2.518 0 40 AFAB CC[C@]1(C)CC[C@H](C)[C@@H](OC)O1 13424947 ZPFYNSQUNAZKET-LPEHRKFASA-N 172.268 2.574 0 40 AFAB Cc1ccccc1NC[C@@H]1CCCO1 20056195 BQDGMKYGKAOPLZ-NSHDSACASA-N 191.274 2.586 0 40 AFAB O=C(O)CC/C=C/c1ccc(F)cc1 41206591 RFDQZGBDIZQZKE-HNQUOIGGSA-N 194.205 2.704 0 40 AFAB C1CCCC2(CC1)CCCCN2 66339399 WDGPVXUHRNPEOO-UHFFFAOYSA-N 167.296 2.853 0 40 AFAB CC(C)C(=O)CC(=O)C1CCCCC1 70953169 VOTGLDQVUNNWEF-UHFFFAOYSA-N 196.290 2.751 0 40 AFAB NC1(c2ccc(Cl)c(F)c2)CCC1 82912237 KIWUMEQFOXXDAD-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CC[C@](C)(O)c1ccc(C)c(F)c1 86336347 OHZIGJFYCADMIG-NSHDSACASA-N 182.238 2.752 0 40 AFAB CCc1nc2c(C)cccc2o1 90415882 ICQIHVTUHPYHQV-UHFFFAOYSA-N 161.204 2.699 0 40 AFAB CC[C@@H](O)Cc1ccc(C)c(Cl)c1 96543545 FOXWWUMSHKXBCL-SNVBAGLBSA-N 198.693 2.962 0 40 AFAB CN(C)C(=S)c1ccccc1Cl 205322909 XUTIKUHCTICOAU-UHFFFAOYSA-N 199.706 2.577 0 40 AFAB Brc1ccnc2occc12 214892532 FEEUJSMOKYQYIR-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB Cc1ccc([C@H]2C[C@H]2c2cc[nH]n2)cc1 575422891 JYIDZYXACVPARA-VXGBXAGGSA-N 198.269 2.989 0 40 AFAB C[C](N)c1cccc2ccccc12 1560404612 UAXCBAGIYIVXGK-UHFFFAOYSA-N 170.235 2.698 0 40 AFAB Oc1ccc([C@@H]2C=CCC2)cc1 1232084 UNOCLAHFRPOXJL-SECBINFHSA-N 160.216 2.826 0 40 AFAB in-vitro C[C@H]1CCO[C@](C)(c2cccs2)O1 1663809 OMTFODLVSOMXDU-WPRPVWTQSA-N 198.287 2.746 0 40 AFAB Fc1ccc([C@@H]2CCCCN2)c(F)c1 3734729 APHPQUVKNCZIIP-NSHDSACASA-N 197.228 2.779 0 40 AFAB in-vitro CC(C)c1ccc(C[C@@H](C)CO)cc1 5761599 RQRYGVZUUYYXGA-LLVKDONJSA-N 192.302 2.981 0 40 AFAB CCCN[C@H](C)c1ccccc1F 19424329 BWAZMRHTCOUKOO-SECBINFHSA-N 181.254 2.886 0 40 AFAB CC[C@](C)(O)C1CCCCC1 25623861 ICWUMBNYENCDOM-JTQLQIEISA-N 156.269 2.728 0 40 AFAB CC(C)CC[C@H]1CCCC1=O 42397233 ABCLHVMFOGJNHO-SECBINFHSA-N 154.253 2.792 0 40 AFAB in-vitro OCCc1ccccc1-c1ccccc1 44379597 ZKHSPLCIOVILMA-UHFFFAOYSA-N 198.265 2.888 0 40 AFAB CCCn1cccc1CNCC(C)C 85584193 APKYCYUIRCBRSK-UHFFFAOYSA-N 194.322 2.644 0 40 AFAB Cc1ccc(F)cc1C1([C@@H](C)O)CC1 95739198 LOVYAXVPYAYPBL-SECBINFHSA-N 194.249 2.547 0 40 AFAB CC(C)N(C(C)C)[Si](C)(C)C 170155671 GEZQRKBBRMOCSP-UHFFFAOYSA-N 173.376 2.940 0 40 AFAB CC(C)CCOc1ccc(CN)cc1 319248 VBNCKGMOSXBVRO-UHFFFAOYSA-N 193.290 2.570 0 40 AFAB Cc1ccc2c(c1)[C@](C)(O)CCC2 4722573 NKDKDFROVXYVRB-GFCCVEGCSA-N 176.259 2.539 0 40 AFAB CCCC[C@@]1(CC)CCC(=O)OC1 5831410 BACWTVIXOCGZHC-NSHDSACASA-N 184.279 2.910 0 40 AFAB CCCCOc1ccc(C)cc1N 8702565 UVKKQBFWRDKJRJ-UHFFFAOYSA-N 179.263 2.756 0 40 AFAB in-vitro O=C1CCC[C@@H]1c1ccc(F)cc1 60710779 AEIUHWKAYIZWQW-SNVBAGLBSA-N 178.206 2.662 0 40 AFAB in-vitro O=Cc1cc2ccccc2cc1F 71256585 XSGLOQVCNBSCHH-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CC(C)N1CCC[C@H]1c1ccncc1 72211030 AQUCQEQTMASQNH-LBPRGKRZSA-N 190.290 2.627 0 40 AFAB CCn1ccc([C@H](C)NC(C)C)c1 78405993 KNBJTFWYQUEQOO-JTQLQIEISA-N 180.295 2.567 0 40 AFAB Oc1ccccc2c3c(nc1-2)CCCC3 102729865 ILHJGHOTBWZOMB-UHFFFAOYSA-N 199.253 2.771 0 40 AFAB F[C@H]1[C@H](F)C(F)(F)SC1(F)F 114134209 KLIPYKROCJIRDS-LWMBPPNESA-N 196.115 2.595 0 40 AFAB CCn1ncc2c1C1CCC2CC1 575425651 VVZPWZNIQJXQQR-UHFFFAOYSA-N 176.263 2.658 0 40 AFAB C[C@H](NO)c1cc2ccccc2s1 180106 YPKATNMCYFSXKB-ZETCQYMHSA-N 193.271 2.941 0 40 AFAB in-vitro Cc1ccc(C)c(OC(=O)C(C)C)c1 363318 ZSMZBHDKVSCSBT-UHFFFAOYSA-N 192.258 2.865 0 40 AFAB CCCCC/C=C\C=C\C(=O)O 13433424 YKHVVNDSWHSBPA-NMMTYZSQSA-N 168.236 2.764 0 40 AFAB biogenic,in-vitro CCc1cccc2cc(C)c(N)nc12 19721730 FHXDPYQDWKPWSA-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB C[C@@H](O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20391902 IMFGFUBUTCEIME-PPKCKEKNSA-N 196.677 2.824 0 40 AFAB Clc1ccccc1Cn1ccnc1 26473883 FGLXEODJTYLSDV-UHFFFAOYSA-N 192.649 2.585 0 40 AFAB CC[C@@H](C)[C@H]1N=C(C)[C@H](C)S1 29786589 FLBOQJFNAYJWIA-YEPSODPASA-N 171.309 2.955 0 40 AFAB endogenous,in-man Cc1ccc(C2(N)CCCC2)cc1 33487145 RESLJLKNUFHRCC-UHFFFAOYSA-N 175.275 2.723 0 40 AFAB Cc1ccccc1CC(C)(C)C(=O)O 41205884 XJHUSIQWNGAUSH-UHFFFAOYSA-N 192.258 2.648 0 40 AFAB Cc1ccc(C(=O)C(C)(C)C)cn1 62949436 AIGXJTWZKJBTBB-UHFFFAOYSA-N 177.247 2.619 0 40 AFAB Oc1ccc2c(F)c(F)ccc2c1 71614237 REURAJIXHRFHNH-UHFFFAOYSA-N 180.153 2.824 0 40 AFAB Oc1cccc(OCC2CCC2)c1 72210061 CFGJUMLVLLCBGS-UHFFFAOYSA-N 178.231 2.571 0 40 AFAB CCO[C@@H](C)C1[C@H]2CCCC[C@H]12 100970775 BVDKOMJJPOGPBC-GUBZILKMSA-N 168.280 2.848 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](CC(=O)O)C2 101099736 CRCRWSPYNRCZFN-VDDIYKPWSA-N 196.290 2.924 0 40 AFAB CC(C)(O)c1ccc(F)cc1Cl 142030227 SUZZJQVBUZDTML-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB CC[C@H](C)N1O[C@H]1c1ccccc1 1704335 XYLPXNDCDLIPNF-HFLPBZFISA-N 177.247 2.731 0 40 AFAB CC(C)CNC/C=C/c1ccccc1 6883508 PMBUEBBTUPUBQW-RMKNXTFCSA-N 189.302 2.945 0 40 AFAB O=C1CCc2sc(Cl)cc21 34539906 UAGPCGAVANHCNG-UHFFFAOYSA-N 172.636 2.530 0 40 AFAB in-vitro C[C@H]1CNc2ccccc2SC1 83255187 YDWJUYRJRJCEBC-QMMMGPOBSA-N 179.288 2.840 0 40 AFAB CCCNc1ccc(O)c(C)c1 86492565 NDMMBFGPWGYQMG-UHFFFAOYSA-N 165.236 2.523 0 40 AFAB CC[C@@H](O)Cc1cccc(SC)c1 96543561 DBCHBKICZHROLW-SNVBAGLBSA-N 196.315 2.722 0 40 AFAB CCCCn1cccc1[C@H]1CCCN1 225307563 HKQZMOUSVXSHIR-LLVKDONJSA-N 192.306 2.713 0 40 AFAB CC[C@H](C)C(=O)OCc1ccccc1 5924505 PTKDIBUNVYIPOD-JTQLQIEISA-N 192.258 2.776 0 40 AFAB in-vitro CCC[C@H](C)Oc1ccccc1N 8702413 ZDFGGNMTROMMCD-VIFPVBQESA-N 179.263 2.836 0 40 AFAB Cc1[nH]nc(-c2ccccc2)c1N=O 16887830 SCFXUSWFEOCSAZ-UHFFFAOYSA-N 187.202 2.783 0 40 AFAB CCN[C@H](C)c1ccccc1OCC 19476173 DGNNPHRJEVAJTI-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB CC(C)[C@H](C)NCc1ccccc1F 19950109 YXRJZVOPZHUEJK-JTQLQIEISA-N 195.281 2.960 0 40 AFAB CCNc1ccc2[nH]ccc2c1 20132746 AHMCJXXCYKHMSH-UHFFFAOYSA-N 160.220 2.600 0 40 AFAB in-vitro CCC1CCC(CC(=O)O)CC1 20260020 GLCIYJYIWHJAEJ-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CCC(C)(C)NC(=O)c1cccs1 32666441 ZYVDQDFVVGHVNO-UHFFFAOYSA-N 197.303 2.667 0 40 AFAB CC(C)(CN)Cc1ccccc1Cl 49804179 MIBYBOLUPGAERA-UHFFFAOYSA-N 197.709 2.867 0 40 AFAB Cc1cc(F)ccc1[C@@](C)(O)C(C)C 55192027 MKHOHTWTUFBPAQ-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB CCCCC=C(F)F 71790149 OABXUFVTRAEJRN-UHFFFAOYSA-N 120.142 2.957 0 40 AFAB O=C(O)c1ccc2[nH]ccc2c1Cl 82908365 YYRDZTXRLMYLQY-UHFFFAOYSA-N 195.605 2.520 0 40 AFAB Cc1ccc2c(O)c(C)cc(F)c2n1 85399720 ZRXSEIAOOIAQOA-UHFFFAOYSA-N 191.205 2.696 0 40 AFAB C[C@@H]1CCO[C@H](c2ccccc2)O1 1693656 NJDSRMVYAFOBIZ-KOLCDFICSA-N 178.231 2.511 0 40 AFAB O[C@@H]1CCC[C@H](c2ccccc2)C1 1715997 YXBPBFIAVFWQMT-NWDGAFQWSA-N 176.259 2.705 0 40 AFAB CC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4583026 NGTMQRCBACIUES-KXUCPTDWSA-N 166.264 2.648 0 40 AFAB CCCCOc1ccc(F)cc1N 14629846 LZIOMLMQUYWNAA-UHFFFAOYSA-N 183.226 2.587 0 40 AFAB Cc1cc(C=O)c(C)n1C(C)(C)C 19470694 JQTQQTLZHSTRTR-UHFFFAOYSA-N 179.263 2.672 0 40 AFAB Cc1ccnc(Nc2ccccc2)n1 25491157 QYVJAFZWBTUAJF-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB ClC(Cl)(Cl)c1ccncc1 31331437 JYQFHKYYTOIWOQ-UHFFFAOYSA-N 196.464 2.908 0 40 AFAB in-vitro Cc1cccc(C=O)c1OC(C)C 90669384 MVYBGIGBXXPTOD-UHFFFAOYSA-N 178.231 2.595 0 40 AFAB CCCCOCC(F)(F)C(F)F 146884315 PJZGHFICPQQNFL-UHFFFAOYSA-N 188.164 2.704 0 40 AFAB Cc1nc2c(s1)CCCCC2 146931174 JHATYWPKPMGKAW-UHFFFAOYSA-N 167.277 2.720 0 40 AFAB C1=CN2CC[C@@H]1[C@@H](c1ccccc1)C2 1459288 XXXSCUCFBYKATL-CHWSQXEVSA-N 185.270 2.619 0 40 AFAB CCCCCN1CCCCC1 2023663 LQWJONARYDIOSE-UHFFFAOYSA-N 155.285 2.663 0 40 AFAB O=C(CCc1ccccc1)n1cccc1 14652193 NALOIBRUQZVZKV-UHFFFAOYSA-N 199.253 2.761 0 40 AFAB biogenic Cc1nc(N)ccc1-c1ccccc1 34071651 PKUDWIKJMVKOFA-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB in-vitro CCCNCc1cccc(C)c1C 36923312 RGMOKYHHLAXBCO-UHFFFAOYSA-N 177.291 2.803 0 40 AFAB CC(=O)N[C@@H](C)c1cccc(Cl)c1 40159809 XDFGWKFEFHPPQO-ZETCQYMHSA-N 197.665 2.537 0 40 AFAB CCCCC[C@H](N)c1cccnc1 53817072 VGGHYIGCVFOYGH-NSHDSACASA-N 178.279 2.662 0 40 AFAB CSc1ncccc1C(F)(F)F 60247799 XRHDNGBOZOENLQ-UHFFFAOYSA-N 193.193 2.822 0 40 AFAB Cc1cccc(C2CC2)c1 66314847 RXJQJOILAUBJEG-UHFFFAOYSA-N 132.206 2.872 0 40 AFAB Cc1nc(Cl)nc(C)c1CC(C)C 74942779 YXVNOWLEZAZLBU-UHFFFAOYSA-N 198.697 2.945 0 40 AFAB in-vitro CC(C)Oc1cc(Cl)ccc1CN 82638662 CNBWVYYYBNGYHT-UHFFFAOYSA-N 199.681 2.586 0 40 AFAB C[C@@H]1C[C@H](C2CCCCC2)CCN1 82874578 FOGCBNIZVNDKET-ZYHUDNBSSA-N 181.323 2.955 0 40 AFAB CC1CC(CNC2CCCC2)C1 85393741 BCZNYACHDRADKQ-UHFFFAOYSA-N 167.296 2.565 0 40 AFAB O=Cc1cc2cc(F)cc(F)c2s1 91701181 XTRQNHSWDZIBFU-UHFFFAOYSA-N 198.193 2.992 0 40 AFAB CCc1cccc([C@](C)(O)C2CC2)c1 96543367 HBFLUTAHMDRQFF-CYBMUJFWSA-N 190.286 2.867 0 40 AFAB O=C(CF)C12CC3CC(CC(C3)C1)C2 246604 VVOORFGWLUWDLI-UHFFFAOYSA-N 196.265 2.741 0 40 AFAB CC(=O)CCCCc1ccccc1 1746342 RVHCOKLJDUVNOR-UHFFFAOYSA-N 176.259 2.988 0 40 AFAB C[C@H]1O[C@H](C)C[C@H](c2ccccc2)O1 2296791 UHICLWNLEIHLGS-JFGNBEQYSA-N 192.258 2.899 0 40 AFAB CC1(C)CC[C@H](C(=O)O)C1(C)C 3845995 QFYFHPXOBSUYBM-SSDOTTSWSA-N 170.252 2.533 0 40 AFAB CCCCC/C=C/C=C/C(=O)O 5820000 YKHVVNDSWHSBPA-BLHCBFLLSA-N 168.236 2.764 0 40 AFAB in-vitro CCC/C=C1/OC(=O)C2=C1CCC=C2 13380510 IQVQXVFMNOFTMU-DHZHZOJOSA-N 190.242 2.874 0 40 AFAB endogenous,in-man C[C@H](NC1CC1)c1cccc(F)c1 19275854 UXVMDYRPNAIGLL-QMMMGPOBSA-N 179.238 2.639 0 40 AFAB CCC[C@@H](O)c1ccc(N(C)C)cc1 41206311 SAEHZCRXKBUDFK-GFCCVEGCSA-N 193.290 2.586 0 40 AFAB CCC1CCC2(CC1)C[C@H]2C(=O)O 52126663 SJGQZLLLKULATP-YUCVTWSNSA-N 182.263 2.678 0 40 AFAB Cc1noc(-c2ccc3[nH]ccc3c2)n1 61957965 WIGMVHFIUIRJGB-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB FC(F)(F)/C(Cl)=C\Cl 66322061 ZHJBJVPTRJNNIK-OWOJBTEDSA-N 164.941 2.868 0 40 AFAB CN[C@H](C)/C=C/c1ccc(Cl)cc1 70453292 KDUFMKVPTWYMBJ-CDAZIORVSA-N 195.693 2.961 0 40 AFAB CCCCCC[C@H](CCC)NN 104570057 MWNQUUNHAXFIDV-JTQLQIEISA-N 172.316 2.589 0 40 AFAB CCCCCOc1ccccn1 113802296 JLYXSFWSDGYVFW-UHFFFAOYSA-N 165.236 2.651 0 40 AFAB C1=C[C@@H]2C=NN(c3ccccc3)[C@@H]2CC1 242548671 LSSSRILPLSCPDU-DGCLKSJQSA-N 198.269 2.827 0 40 AFAB CC(=O)N(CCC(C)C)CCC(C)C 1599443 MIAAGDHDTGYTTF-UHFFFAOYSA-N 199.338 2.927 0 40 AFAB CCCC[C@@H](C)C[C@H](C)C(=O)O 2578829 BBRLCIVWEAHSPK-BDAKNGLRSA-N 172.268 2.924 0 40 AFAB Cc1cc(C)c2c(c1O)CCCC2 4792351 NTMRINJDRYPTEA-UHFFFAOYSA-N 176.259 2.888 0 40 AFAB COc1cc(Cl)ccc1C(C)=O 28278404 AKIAOKWHBCDYGR-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB in-vitro Cc1nc(-c2ccccc2)n(C)c1C 32222908 GWGODZWLKFUEOY-UHFFFAOYSA-N 186.258 2.704 0 40 AFAB O=C(O)CCCCc1ccsc1 43209713 GETZXRCCRPQLSL-UHFFFAOYSA-N 184.260 2.546 0 40 AFAB CC(C)[C@H](N)/C=C/c1ccccc1 72207652 SXKPXNISVSYXMX-IDVQTMNDSA-N 175.275 2.683 0 40 AFAB CCN1CCC[C@H]1c1cncc(C)c1 72211335 VXQLDCBDULJVKR-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB Cc1ccc2cccnc2c1F 85399633 HVEWBBAQMKACPR-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB in-vitro C[C@@]12CC3CC(O)(C1)C[C@@](C)(C3)C2 100022921 LBWCITVBZLTEKW-YECOWLKZSA-N 180.291 2.728 0 40 AFAB CC(C)c1cccc2[nH]c(=O)ccc12 168271375 NFECUHWLFVSNPE-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB Cc1ccc(C(C)C)cc1CCO 1695473 ROEYRLSDTVQQEG-UHFFFAOYSA-N 178.275 2.653 0 40 AFAB C1=C(c2ccc3[nH]ccc3c2)CCOC1 2526988 LEXJZVFPCNBDOR-UHFFFAOYSA-N 199.253 2.972 0 40 AFAB COc1ccc(C2CC2)cc1 3165006 OYPPRNFDAGPGBZ-UHFFFAOYSA-N 148.205 2.573 0 40 AFAB NCc1ccc(-c2ccccc2)s1 14949861 PKRPFYKLLXGKDE-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB in-vitro NOc1ccc(-c2ccccc2)cc1 34091869 AOICBMUOCBVJKJ-UHFFFAOYSA-N 185.226 2.606 0 40 AFAB CC(C)(C)c1cc(O)cc(C=O)c1 34382466 XTJJGRVUCJCFOW-UHFFFAOYSA-N 178.231 2.502 0 40 AFAB in-vitro Cc1cc(Cl)nc(C(C)(C)C)n1 37504358 IJMQRFDXLVDRER-UHFFFAOYSA-N 184.670 2.736 0 40 AFAB in-vitro Sc1ccc(CN2CCCC2)cc1 45206631 HBWNWYRDZSGCLP-UHFFFAOYSA-N 193.315 2.571 0 40 AFAB Cc1cc(C(F)(F)F)sc1C=O 74247237 WPWGTEFUZKDPEO-UHFFFAOYSA-N 194.177 2.888 0 40 AFAB CC(=O)Sc1ccc(C)c(F)c1 95730899 XSGPLIPOVUMJRL-UHFFFAOYSA-N 184.235 2.773 0 40 AFAB C[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 103210381 IJUHVSZPOHPVLE-SOCHQFKDSA-N 166.264 2.648 0 40 AFAB C[C@@]1(C(=O)O)CC[C@@H]1c1ccccc1 217791310 MNZZQZCXRVSKGY-ZYHUDNBSSA-N 190.242 2.655 0 40 AFAB CCCc1ccc(C(=O)O)n1CCC 226025698 WCNZEQBEDILRBX-UHFFFAOYSA-N 195.262 2.549 0 40 AFAB CC(C)=CCc1ccccc1O 1600125 GLOBOHBQKQLVIS-UHFFFAOYSA-N 162.232 2.901 0 40 AFAB in-vitro Cc1ccc(N2CCCCC2=O)cc1 2524449 CFGKQMDTYPWENR-UHFFFAOYSA-N 189.258 2.512 0 40 AFAB CN(C)[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)C2 4976413 KLQSBXWRUJUEPJ-HOSYDEDBSA-N 181.323 2.763 0 40 AFAB FC(F)c1nc2ccccc2o1 34413422 UDIPXWGWAFYJOU-UHFFFAOYSA-N 169.130 2.765 0 40 AFAB CC(C)(C)c1cccc2c1OCCN2 62521184 MRZBTDWFZJWEAO-UHFFFAOYSA-N 191.274 2.788 0 40 AFAB in-vitro CC[C@H]1Oc2c(C)ccc(C)c2C1=O 82759551 QRMJPDYWQNQZCR-SECBINFHSA-N 190.242 2.657 0 40 AFAB Cc1nc2cnc3ccccc3c2o1 147740654 YSYRKBVJVBNTPA-UHFFFAOYSA-N 184.198 2.684 0 40 AFAB Cc1cc(O)c(C)c(C)c1C 1593848 PXSSNPBEHHJLDH-UHFFFAOYSA-N 150.221 2.626 0 40 AFAB Clc1cnc(-c2ccccc2)nc1 3852497 IPRQXVCEBSOQIE-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB c1ccc(CNNc2ccccc2)cc1 4614420 ZEMCGIDMAMIJLF-UHFFFAOYSA-N 198.269 2.803 0 40 AFAB CC(C)SCCc1ccncc1 5284802 LKSIVBFOLHIEAR-UHFFFAOYSA-N 181.304 2.766 0 40 AFAB COC12CC3CC(CC(C3)C1)C2 17044183 VLBPHZFRABGLFH-UHFFFAOYSA-N 166.264 2.602 0 40 AFAB CC(C)(c1ccccc1)[C@H]1CCCN1 19267674 PICOUQAMNMBZQH-GFCCVEGCSA-N 189.302 2.716 0 40 AFAB in-vitro CC(C)[C@@H](C)NCc1cccc(F)c1 20305388 NZHHLCIQMFIDKF-SNVBAGLBSA-N 195.281 2.960 0 40 AFAB CC(C)COc1cccc([C@H](C)N)c1 22171721 FNBGJSZOOIKBJS-JTQLQIEISA-N 193.290 2.741 0 40 AFAB Cc1ccc2c(c1C)O[C@@H](C)CC2=O 35741224 FUQGBFSQMDXNFM-QMMMGPOBSA-N 190.242 2.657 0 40 AFAB O=C(CC1CC1)Nc1ccc(F)cc1 82268402 QGJNXDBLLHBWCW-UHFFFAOYSA-N 193.221 2.564 0 40 AFAB Fc1cc2c(cc1F)CC=C2 95922770 UMKXMUVPBIIAFC-UHFFFAOYSA-N 152.143 2.534 0 40 AFAB Cc1cnc(N2CCCCCC2)s1 164754353 OABGIMCFELOWKW-UHFFFAOYSA-N 196.319 2.832 0 40 AFAB O=C(O)c1ccc(C2(F)CCC2)cc1 219830826 CBBSMDGAYZPMEF-UHFFFAOYSA-N 194.205 2.734 0 40 AFAB CCOSc1ccccc1 1765094 XYYJMADPFXZNGP-UHFFFAOYSA-N 154.234 2.730 0 40 AFAB Oc1ccc(OC2CCCC2)cc1 36896707 UIAXNHPMQPVTAM-UHFFFAOYSA-N 178.231 2.714 0 40 AFAB in-vitro Clc1nc(Cl)c2ccoc2n1 39698235 RJHMENBSHWUDOO-UHFFFAOYSA-N 189.001 2.530 0 40 AFAB in-vitro Cc1cccc(OCc2ccncc2)c1 70256195 MYPOBKMQVYHMGJ-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB C[C@H](N)[C@@H](C)C1CCCCC1 72266689 YXLQIAOHRCHNEY-BDAKNGLRSA-N 155.285 2.550 0 40 AFAB in-vitro CC[C@@H](O)c1cccc(SC)c1 95729894 DXVNBWXDOYBNCM-SNVBAGLBSA-N 182.288 2.852 0 40 AFAB C(=C/[C@H]1CCCN1)\c1cccs1 95829356 ANGSYDVPBRYIMH-VUHVRTRXSA-N 179.288 2.513 0 40 AFAB in-vitro Clc1cccc2c1OCCC2 104377764 CYSQTUPJQFEKES-UHFFFAOYSA-N 168.623 2.665 0 40 AFAB Cc1ccc(C=O)c(C)c1Cl 147273358 RTVAQWFKVGNBKJ-UHFFFAOYSA-N 168.623 2.769 0 40 AFAB CCC(/C=C/OC)CC 216765967 HZOBLYALBASQKA-VOTSOKGWSA-N 128.215 2.583 0 40 AFAB CC(C)[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711399 UNUBIPQUHWMMCX-SKDRFNHKSA-N 192.306 2.588 0 40 AFAB FC(F)c1ccc2nccnc2c1 1857793762 JQJASAYMQOQKJX-UHFFFAOYSA-N 180.157 2.567 0 40 AFAB C/C=C\Cc1ccc(O)cc1 8614342 CHQPRDVSUIJJNP-IHWYPQMZSA-N 148.205 2.511 0 40 AFAB CCOC(=O)CCCc1ccsc1 34292674 QBTYPRSJJIFNHV-UHFFFAOYSA-N 198.287 2.634 0 40 AFAB Cc1cccc2c(C)nccc12 34497419 YOBUQOYYKCZRQU-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CCOC(=O)C=C1[C@H](C)CCC[C@H]1C 34541290 NIMDLGNPCPNHAO-NXEZZACHSA-N 196.290 2.932 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1 34963641 JHIFEUQGEKETHQ-IUCAKERBSA-N 180.272 2.749 0 40 AFAB CCC1(O)CCC(C(C)C)CC1 54557293 YOXSJWMIWOKSKT-UHFFFAOYSA-N 170.296 2.974 0 40 AFAB COc1cc(C(=O)C(C)C)ccc1F 167726136 MZHABNLISKSKEO-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CC1(C)C[C@@H]1[C@@H](N)c1ccccc1 218694225 HZACQSDBYIRMPI-MNOVXSKESA-N 175.275 2.733 0 40 AFAB CC(C)(C)C(=C=S=O)C(C)(C)C 339285 IDCQRZOHHKSXNT-UHFFFAOYSA-N 186.320 2.619 0 40 AFAB COc1cc(C)cc(C)c1C(C)=O 339316 LQNUZJNWPUSUMG-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB CCCN(CCC)C(=O)C1CCCC1 1458773 PPXWCKCNBVSYDF-UHFFFAOYSA-N 197.322 2.825 0 40 AFAB CC(C)=CCO[C@H](C)CC(C)(C)O 2342143 YWWQBSLTTHGYSQ-SNVBAGLBSA-N 186.295 2.519 0 40 AFAB Cc1cc(C)c2cc3c(cc2n1)NCC3 4124781 IFBABHQTPOHUCZ-UHFFFAOYSA-N 198.269 2.820 0 40 AFAB CC(C)C(=O)CCc1ccccc1O 4974543 SDRNHIBTDSJHPP-UHFFFAOYSA-N 192.258 2.550 0 40 AFAB CC1CCC(NC(=O)C(C)(C)C)CC1 32668048 DILDBYKAWUATGD-UHFFFAOYSA-N 197.322 2.727 0 40 AFAB Cc1ccc(Cl)c(NN)c1Cl 36666885 SGBPODMQQBYWFI-UHFFFAOYSA-N 191.061 2.587 0 40 AFAB Nc1ccc2[nH]c(C3CC3)cc2c1 76599246 HAWGARJMIORRKH-UHFFFAOYSA-N 172.231 2.628 0 40 AFAB C[C@@H]1CCNCC12CCCCC2 95829634 TVLSMDVQXJUDGZ-SNVBAGLBSA-N 167.296 2.566 0 40 AFAB in-vitro C/C=C(\C)CC[C@](C)(O)CC 1596805 AFRHFYJZKMQWQJ-NAZIUFLLSA-N 156.269 2.894 0 40 AFAB COC(=O)C[C@@H](C)CCC=C(C)C 1850881 ZFLPOPCZMXGUOJ-JTQLQIEISA-N 184.279 2.932 0 40 AFAB endogenous,in-man CCCCC/C=C/C=C\CO 13551433 NUBWFSDCZULDCI-MUIOLIGRSA-N 154.253 2.671 0 40 AFAB CCC(=O)c1cc(C)c(OC)cc1C 19927061 IDTDBDJLMMIARX-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB CC[C@@H](C)C(=O)NC1CCC(C)CC1 32895763 DMCWNCAIKLMAMC-HSOILSAZSA-N 197.322 2.727 0 40 AFAB CC[C@H](C)Oc1ccccc1CNC 34658383 UHTOFTZCCWSTCL-JTQLQIEISA-N 193.290 2.583 0 40 AFAB Cc1noc(C)c1-c1cccc(N)c1 38246890 BYCNXHBVHHKZKE-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CNCCc1ccc(C(C)C)cc1 40447861 PUXGNVRZDBHNCU-UHFFFAOYSA-N 177.291 2.572 0 40 AFAB Cc1cc2cc(Cl)ncc2[nH]1 96379091 XRTGEROAAKBSAD-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB O=C(NC1CCCCCCC1)C1CC1 1480372 MIFGPLIMFYNROH-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB CCC(C)(C)[C@H]1CCCC[C@H]1O 1577472 JKHLDPLGPPLIPU-VHSXEESVSA-N 170.296 2.974 0 40 AFAB CC1(C)CCC(C)(C)N=N1 3852259 ZJQQXBVCDFWYGI-UHFFFAOYSA-N 140.230 2.790 0 40 AFAB Cc1ccc(CNC(C)C)c(C)c1 19880340 HNTRUHSJKFBPPI-UHFFFAOYSA-N 177.291 2.801 0 40 AFAB CC[C@@H](O)c1ccc(F)c(C)c1 32006492 DGBHNVFEOLPHQH-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB CCCC(=O)c1cc(C)cc(C)c1O 41205940 LZCPICUGPOMPDU-UHFFFAOYSA-N 192.258 2.992 0 40 AFAB C[C@@H](O)[C@H]1C[C@@H]1c1cccc(Cl)c1 62713955 PUYAOPRTMYNHAD-AVPPRXQKSA-N 196.677 2.824 0 40 AFAB CCCCn1ccc([C@@H](C)NC)c1 78405841 NFSFGHFISVKADN-SNVBAGLBSA-N 180.295 2.569 0 40 AFAB CCN(CC)Cc1ccccc1S 95739501 TWAVFKFZANSHLI-UHFFFAOYSA-N 195.331 2.817 0 40 AFAB CSCn1c(C)nc2ccccc21 205770 HIAJLTYZTNUSHM-UHFFFAOYSA-N 192.287 2.665 0 40 AFAB CNc1ccc(Cl)cc1C 1720719 OWSBCCVKVBSMGU-UHFFFAOYSA-N 155.628 2.690 0 40 AFAB CC[C@@H]1CCC[C@@H]1C 2539677 BSKOLJVTLRLTHE-JGVFFNPUSA-N 112.216 2.833 0 40 AFAB CC(=O)C1=Nc2ccccc2C1(C)C 3847670 XGYVLKGERYYCHD-UHFFFAOYSA-N 187.242 2.639 0 40 AFAB CC1(C)[C@]2(C)CC[C@@]1(C)[C@@H](O)C2 26570338 HROJENNCZLYWII-GDPRMGEGSA-N 168.280 2.584 0 40 AFAB CCC[C@@H](O)c1ccc(C)s1 42352004 DMFAVXXWCAWDLZ-MRVPVSSYSA-N 170.277 2.890 0 40 AFAB O=C(O)c1ccc(C2CCCCC2)[nH]1 108269117 XXJRKTLJUWDXIH-UHFFFAOYSA-N 193.246 2.761 0 40 AFAB CCC(=O)Oc1ccc(Cl)cc1C 138282 SRLZNGDIPYTDOY-UHFFFAOYSA-N 198.649 2.964 0 40 AFAB CC(=O)n1cc(C)c2ccccc21 1723992 BWMWADPREVTFDJ-UHFFFAOYSA-N 173.215 2.610 0 40 AFAB c1cncc(-c2nc3ccccc3o2)c1 2038724 GTVLGQYUIJMHMA-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB CCCC/C=C\COCC 5369228 CVJJHGYFUQBSCH-FPLPWBNLSA-N 142.242 2.769 0 40 AFAB Nc1cccc(COC2CCCC2)c1 19396322 KMWQOWQDBBKYEL-UHFFFAOYSA-N 191.274 2.728 0 40 AFAB in-vitro CC(C)(C)SCC1CCNCC1 43498157 RFJJDKSEZQECMU-UHFFFAOYSA-N 187.352 2.518 0 40 AFAB CCCNCc1ccc(F)cc1C 50568991 XZAFIDIJVVJCKA-UHFFFAOYSA-N 181.254 2.634 0 40 AFAB N[C@H]1C[C@H]1c1ccc(-c2ccccc2)o1 70452770 VXIIERWQBZOAOW-MNOVXSKESA-N 199.253 2.761 0 40 AFAB CC(C)N1CCC[C@@H]1c1ccncc1 72211029 AQUCQEQTMASQNH-GFCCVEGCSA-N 190.290 2.627 0 40 AFAB c1ccc(CN2CCC3(CC3)C2)cc1 85224244 NDJMAHKJIWKHNG-UHFFFAOYSA-N 187.286 2.673 0 40 AFAB Clc1ccc2c(c1)[C@@H]1O[C@H]1CC2 100234972 ANQJGYQAFBUBFJ-UWVGGRQHSA-N 180.634 2.726 0 40 AFAB C[C@@]12CC3CC(C(=O)O)(C1)C[C@@]2(C)C3 103607117 UXJDEUXRGGPMGV-VPBXJWFSSA-N 194.274 2.678 0 40 AFAB COC(=O)Nc1c(C)cc(C)cc1C 113724 FJBYKALZQYDXDA-UHFFFAOYSA-N 193.246 2.790 0 40 AFAB Cc1cc(C)c(C)c(O)c1C 967465 KLAQSPUVCDBEGF-UHFFFAOYSA-N 150.221 2.626 0 40 AFAB c1ccc2c(c1)SCS2 2539595 HCMLNPZTRYNCMA-UHFFFAOYSA-N 154.259 2.842 0 40 AFAB CC(C)(O)CC1CCCCC1 2564206 XRIXVTPYOOVPIX-UHFFFAOYSA-N 156.269 2.728 0 40 AFAB CCC[C@H](C)CNCc1cccnc1 20141317 QDHKPDSVXGGAQU-NSHDSACASA-N 192.306 2.607 0 40 AFAB Cc1cccc(CNC(C)(C)C)c1 21954619 BTYMZEKNDHEPJL-UHFFFAOYSA-N 177.291 2.883 0 40 AFAB C[C@H](N)Cc1cc2ccccc2s1 44460700 LQRQTYOYXPEWJR-QMMMGPOBSA-N 191.299 2.791 0 40 AFAB C[C@H]1Cc2cc3c(cc2C1=O)CCC3 71609912 HUGFGAJICGDGBY-QMMMGPOBSA-N 186.254 2.550 0 40 AFAB O=Cc1csc2cccc(F)c12 75426397 GTYFXMMGSZDYLF-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CCc1cc(C)n(C(C)C)c1C(=O)O 78405380 YMVPOEILGJOQGO-UHFFFAOYSA-N 195.262 2.638 0 40 AFAB CC[C@H](C)Nc1cccnc1C 85711818 JPRPLIOZHBYWHD-QMMMGPOBSA-N 164.252 2.600 0 40 AFAB FC1(F)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1(F)F 101011509 RKBDIAMXCKXCEJ-GBNDHIKLSA-N 192.155 2.709 0 40 AFAB C[C@H]1C[C@H](c2ccccc2)CCN1 1662170 IVPJZROSRBWYLS-CMPLNLGQSA-N 175.275 2.542 0 40 AFAB in-vitro O=C(c1ccccc1F)C1CCC1 2514329 MSDADPFNGLVOAE-UHFFFAOYSA-N 178.206 2.809 0 40 AFAB C=Cc1ccc(C(C)=O)cc1 22002783 HDXVSRDSYNPSAE-UHFFFAOYSA-N 146.189 2.532 0 40 AFAB in-vitro CC(=O)[C@H](C)Sc1ccc(F)cc1 35181533 GYHAPTZJKMSCIH-QMMMGPOBSA-N 198.262 2.895 0 40 AFAB CC(C)SCC[C@@H]1CCCCN1 43499636 PVFMNBGVTZKGMZ-JTQLQIEISA-N 187.352 2.660 0 40 AFAB CCCc1ccc(CC(C)(C)O)cc1 57488672 ODZICKSHTHZAKA-UHFFFAOYSA-N 192.302 2.953 0 40 AFAB CCC(=O)c1ccc([C@@H](C)OC)cc1 72219879 WPBAGHQPJRPPDL-SECBINFHSA-N 192.258 2.987 0 40 AFAB CC(=O)c1cc(Cl)ncc1Cl 91692431 PPAUKQHXPUYBPI-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB Fc1cc(F)c(C2CC2)cc1F 1250032492 NXFMRWSRYLUZFW-UHFFFAOYSA-N 172.149 2.981 0 40 AFAB Cc1cc([C@@H]2C=CN=CN2)c(C)s1 480765 ONPRQZJDKZHNQE-JTQLQIEISA-N 192.287 2.551 0 40 AFAB CC(=O)OC[C@@H]1CC[C@@H](C)C[C@@H]1C 507401 KLSKYUJILONZTN-YWVKMMECSA-N 184.279 2.622 0 40 AFAB Nc1cccc2c1ccc1cccn12 1386521 AZULOXODGQLZMP-UHFFFAOYSA-N 182.226 2.675 0 40 AFAB CCCC[C@@H](CC)[C@@H](C(C)=O)N(C)C 1693476 OAQOGWHPYWQUMY-VXGBXAGGSA-N 199.338 2.722 0 40 AFAB CCOCCCNC1CCCCCC1 19962791 WXAFLEOYHPBDFR-UHFFFAOYSA-N 199.338 2.725 0 40 AFAB NC1(c2cc(F)cc(F)c2)CCCC1 49350977 FTDLYOBNDKTWGH-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB CCC(=O)c1cc(F)ccc1C 55346089 YZBNCNJACOIPLW-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB CCCC(=O)Nc1cc(F)cc(F)c1 59292546 KLMCMDOZZSWVCX-UHFFFAOYSA-N 199.200 2.703 0 40 AFAB c1cc2cc([C@@H]3CCCN3)ccc2[nH]1 72201554 XJVQIOCTSSKLQX-NSHDSACASA-N 186.258 2.592 0 40 AFAB CC(C)(C)[C@@H](C(=O)O)C1CCCC1 82877430 UXRVXFFPRGIEMZ-SECBINFHSA-N 184.279 2.924 0 40 AFAB C[C@@H]1Cc2c(ccc3ncccc23)O1 85399843 UYHGCSINTBGVCX-MRVPVSSYSA-N 185.226 2.558 0 40 AFAB CCCC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1C2 100281101 GMMOMXGQRJDWIS-DCAQKATOSA-N 194.274 2.542 0 40 AFAB CC(C)=C(O)c1ccccc1N 104113575 VYDQFCHUNHIOTJ-UHFFFAOYSA-N 163.220 2.578 0 40 AFAB c1ccc2c(c1)Nc1cnccc1O2 104684163 IQUZGUJYBYXUEH-UHFFFAOYSA-N 184.198 2.931 0 40 AFAB CC(C)(C)c1ncccc1F 145294465 CHCVWRAGKJVCRH-UHFFFAOYSA-N 153.200 2.518 0 40 AFAB Cc1ccc(-c2cn3c(n2)CCC3)cc1 492872 NUYSCDYRHYLVIG-UHFFFAOYSA-N 198.269 2.805 0 40 AFAB C[C@H]1CC(=O)c2c(O)ccc(Cl)c21 1684810 PPSMMWMVIIYEON-YFKPBYRVSA-N 196.633 2.736 0 40 AFAB CC[C@H](C)OC(=O)Cc1ccccc1 2046291 ZTPYZNJPAOHMRG-JTQLQIEISA-N 192.258 2.571 0 40 AFAB CCCC(C)(C)Cl 2528224 NXXHAWKBICGUCK-UHFFFAOYSA-N 120.623 2.804 0 40 AFAB in-vitro O=C(O)CCCc1ccccc1Cl 3013292 JNJQMOCBSVJQSM-UHFFFAOYSA-N 198.649 2.747 0 40 AFAB in-vitro CCCCCN[C@H]1C=CCCC1 5524394 ADYLNSOBDPSDOL-NSHDSACASA-N 167.296 2.875 0 40 AFAB Cc1cccc(Nc2ccc(N)nc2)c1 19952210 HARRZNHOKKJCQT-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB COc1cccc(C2CC2)c1 20881465 LDDOHVNFQCZZLX-UHFFFAOYSA-N 148.205 2.573 0 40 AFAB CC1=C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 71785636 NCKSEMZAJDGZDW-MMWGEVLESA-N 144.217 2.551 0 40 AFAB c1cc(C2CC2)cs1 82411516 VJZURLOLAINIDN-UHFFFAOYSA-N 124.208 2.626 0 40 AFAB C[C@@H]1CCC[C@H]([C@@H](C)C(=O)O)C1 86338227 BGPAVAOBLHLBRB-HLTSFMKQSA-N 170.252 2.533 0 40 AFAB CCNc1cccc2ccc(O)cc12 148829764 AKSHJHLAHSTGHY-UHFFFAOYSA-N 187.242 2.977 0 40 AFAB CCCC[C@H](C(=O)O)C1CCC1 217692695 YUZUXDFEHBLJFR-VIFPVBQESA-N 170.252 2.678 0 40 AFAB FC(F)(F)[C@@H]1CC[C@H]2CCO[C@H]2C1 252515465 KGYQVWICQSMRJJ-RNJXMRFFSA-N 194.196 2.754 0 40 AFAB Oc1ccc(/C=C/c2ccncc2)cc1 48138 NZSWYXAQUBELKN-OWOJBTEDSA-N 197.237 2.958 0 40 AFAB COc1cccc([C@@H](C)NC(C)C)c1 19880620 JEYOZGDJYNIDOJ-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB C[C@@H](NC1CC1)c1ccc(F)c(F)c1 22148479 TVSRSAQNSZJCFL-SSDOTTSWSA-N 197.228 2.778 0 40 AFAB C[C@@H](C(=O)O)c1cc2ccccc2o1 40740251 LTVQXCJIJREDGA-SSDOTTSWSA-N 190.198 2.621 0 40 AFAB in-vitro CC[C@@H]1CC[C@@H](CCC(=O)O)C1 43409587 WVRFSLWCFASCIS-BDAKNGLRSA-N 170.252 2.678 0 40 AFAB CC[C@@H](C)Nc1cccnc1C 85711810 JPRPLIOZHBYWHD-MRVPVSSYSA-N 164.252 2.600 0 40 AFAB CCCCCC1CC(=O)CC(=O)C1 100433938 DBEXKDYDVZVANM-UHFFFAOYSA-N 182.263 2.505 0 40 AFAB CC(=O)c1ccc(C23CC(C2)C3)cc1 1772820932 AMDFEPYOOXPNDW-UHFFFAOYSA-N 186.254 2.941 0 40 AFAB C[C@@H]1C[C@](C)(C(=O)O)CCC1(C)C 345858 CTSCBJOZKTVHGO-LDYMZIIASA-N 184.279 2.924 0 40 AFAB C[C@]12Nc3ccccc3[C@@]1(C)CCO2 804408 VMUKXPKOVINFFM-VXGBXAGGSA-N 189.258 2.506 0 40 AFAB CC(C)OC(=O)CCc1ccccc1 1599050 YQPAOLMOGAHRLG-UHFFFAOYSA-N 192.258 2.571 0 40 AFAB CCOC(=O)[C@H]1C(=C(C)C)CC[C@@H]1C 3846071 BBAPLWXMGDNNPA-GXSJLCMTSA-N 196.290 2.932 0 40 AFAB CC[C@H](O)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658968 KRNBCGJRVQDZBV-VPOLOUISSA-N 182.307 2.830 0 40 AFAB Cc1ccccc1[C@@](C)(O)C(C)C 37379257 XHVSVUWFUMWTDV-LBPRGKRZSA-N 178.275 2.859 0 40 AFAB CC[C@@H](O)Cc1cc(C)cc(C)c1 38077255 BIEKQPYSEPMAIH-GFCCVEGCSA-N 178.275 2.617 0 40 AFAB NC1(c2ccc3ccccc3c2)CC1 54441447 JEMQNDTVFZPFLY-UHFFFAOYSA-N 183.254 2.788 0 40 AFAB C/C=C\C=C\CC 77952754 XTJLXXCARCJVPJ-AIJKMKQJSA-N 96.173 2.529 0 40 AFAB O=C1C[C@H]2C[C@H]1[C@@H]1C3CCC(CC3)[C@@H]21 104186395 MMUOMTVIQATUIH-ORJDVNCISA-N 190.286 2.648 0 40 AFAB O=Cc1cc(F)cc2ccccc12 148411481 SQNYSXIZCRUTLT-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CCCCn1nccc1COC(C)C 408716580 OLQGITUFDCTRLM-UHFFFAOYSA-N 196.294 2.608 0 40 AFAB CCC[C@@H](C)CNc1cccnc1 20086096 SDVDXSAVCHKNTJ-SNVBAGLBSA-N 178.279 2.930 0 40 AFAB C=Cc1cccc(C(C)=O)c1 39069787 YJKURLAXYPVMHQ-UHFFFAOYSA-N 146.189 2.532 0 40 AFAB Cc1cnc2cc(C)c(C)cc2n1 39134313 ZSOLLSAKMTZPAJ-UHFFFAOYSA-N 172.231 2.555 0 40 AFAB CN[C@H](C)/C=C/c1cccc(Cl)c1 70452820 AMLDURPEXBBOQX-XCODYQFDSA-N 195.693 2.961 0 40 AFAB CN1CCC[C@H]1c1cccs1 72221639 AGGVOBMIIGKVIE-QMMMGPOBSA-N 167.277 2.515 0 40 AFAB CC1=C[C@@H](C)C(C)=C1C 82040284 HIQTVHZKAQZJLI-ZCFIWIBFSA-N 122.211 2.919 0 40 AFAB C1=C[C@@H]2CC[C@@H]1[C@H]1CSC[C@H]21 103936003 JXDOOALAVGXVII-ZYUZMQFOSA-N 166.289 2.562 0 40 AFAB C[Si](C)(C)c1cc(F)ccc1F 195895636 AANCJRNIAKCYEL-UHFFFAOYSA-N 186.277 2.510 0 40 AFAB FC(F)=C(F)C(F)(F)Cl 2041252 IJTAKAGEJXIJPQ-UHFFFAOYSA-N 166.476 2.896 0 40 AFAB CC1(C)[C@H]2CCC(=O)[C@]1(C)CC2 3846310 JUWBNICPWDCJKK-KWQFWETISA-N 166.264 2.792 0 40 AFAB CC[C@@](C)(O)c1cccc(C)c1C 53328344 FJLIJSVMLDLFQI-GFCCVEGCSA-N 178.275 2.921 0 40 AFAB CC[C@H](N)C(C)(C)c1ccccc1 62773192 QAANWISRRVHSLH-NSHDSACASA-N 177.291 2.702 0 40 AFAB in-vitro Cc1ccsc1[C@@](C)(O)C(C)C 69637223 URPCSHZRFGVVLM-JTQLQIEISA-N 184.304 2.920 0 40 AFAB CC[C@@H]1CCCc2sc(N)nc21 70557836 QXHZMZAJAOXCIZ-ZCFIWIBFSA-N 182.292 2.555 0 40 AFAB Cc1ccc(-c2ccc(CN)cn2)cc1 89263244 TUBHMWZGDZGNEZ-UHFFFAOYSA-N 198.269 2.516 0 40 AFAB Oc1ccnc2c(Cl)ccc(F)c12 102686405 WJNCTURJGZZHER-UHFFFAOYSA-N 197.596 2.733 0 40 AFAB CCc1ccc(NC(C)=O)cc1CC 398822 CMTSBYIMCBERLB-UHFFFAOYSA-N 191.274 2.770 0 40 AFAB CC[C@@H](C)C(=O)C1CCCC1 2043021 CDIKMVCHVCURKB-MRVPVSSYSA-N 154.253 2.792 0 40 AFAB CC(C)/C(=C/C(=O)O)c1ccccc1 5481642 XXGKKUISXOKYDJ-FLIBITNWSA-N 190.242 2.811 0 40 AFAB CNCc1ccccc1-c1ccco1 12370321 RUKIFCJFFHXQAQ-UHFFFAOYSA-N 187.242 2.666 0 40 AFAB C/C(=C/[C@@H](C)c1ccccc1)[N+](=O)[O-] 17287402 LMLHPMRQZGAIEQ-URLRMUCDSA-N 191.230 2.971 0 40 AFAB Cc1ccccc1C1(N)CCCC1 33487146 PKYMSRQFIIFDJY-UHFFFAOYSA-N 175.275 2.723 0 40 AFAB O=C(CF)c1ccc2ccccc2c1 39055104 FGUFCIJNVRZTDI-UHFFFAOYSA-N 188.201 2.992 0 40 AFAB CCc1[nH]c2ccccc2c1C=O 39630823 VQUBLYCYPFBXNA-UHFFFAOYSA-N 173.215 2.543 0 40 AFAB C[C@@H]1CCC[C@@H]([C@@H](C)C(=O)O)C1 86338230 BGPAVAOBLHLBRB-IWSPIJDZSA-N 170.252 2.533 0 40 AFAB Cc1cc(F)cc([C@H]2CCC[C@@H]2O)c1 86693771 YLMLPWIARXBSEM-NEPJUHHUSA-N 194.249 2.763 0 40 AFAB CCCC(=O)c1cc(F)ccc1O 1846513 CZDPWPGEGYTPRW-UHFFFAOYSA-N 182.194 2.514 0 40 AFAB C1=C[C@H]2CC[C@@H]1CN2Cc1ccccc1 2570423 XIJKPWGJZNKVHS-KGLIPLIRSA-N 199.297 2.837 0 40 AFAB c1cc([C@@H]2CCCCN2)cs1 2577413 UHVATRZTCVVMRN-VIFPVBQESA-N 167.277 2.563 0 40 AFAB Cn1cc(C(F)(F)F)ccc1=S 4176633 LVPVTZUMWSHLJN-UHFFFAOYSA-N 193.193 2.773 0 40 AFAB O=C(O)CC1=CCCCCCC1 5566768 GMYQXMNHRFIHNS-UHFFFAOYSA-N 168.236 2.742 0 40 AFAB Oc1ccccc1-c1cscn1 5584354 SFAFBCWIVDVUGB-UHFFFAOYSA-N 177.228 2.516 0 40 AFAB CC(C)[C@@H](N)Cc1ccc(Cl)cc1 32009592 AIJIRICRIUMVSU-NSHDSACASA-N 197.709 2.866 0 40 AFAB in-vitro Cc1ccccc1CC(C)(C)CN 49804188 LTXFZUBOFVNGJS-UHFFFAOYSA-N 177.291 2.522 0 40 AFAB CCN1CCCC[C@H]1c1cccnc1 72211009 CYNLOZKJYHZTHH-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB CCOc1cc(F)cc(S)c1 95731929 CBWFIASODRDYPI-UHFFFAOYSA-N 172.224 2.513 0 40 AFAB FC[C@@H](F)Cc1ccccc1 98174949 HOZJTSDHPYVEPY-VIFPVBQESA-N 156.175 2.537 0 40 AFAB Fc1ccc(C2CC2)cc1F 114633140 XJXVTLRKVJBWFN-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB CCCCCNc1cnn(CCC)c1 256052681 OHBNDMXJDOAGKI-UHFFFAOYSA-N 195.310 2.895 0 40 AFAB C[Si]1(C)CCC[C@H](CCN)CC1 584905888 VGNCRMABTCOEHJ-SNVBAGLBSA-N 185.387 2.844 0 40 AFAB COc1ccc(/C=C/Cl)cc1 5720384 XURGFZNIMRDEBA-VOTSOKGWSA-N 168.623 2.905 0 40 AFAB CC[C@@H](C)NC(=O)c1ccc(C)s1 12884437 WIIJLMLJCXJJLV-SSDOTTSWSA-N 197.303 2.585 0 40 AFAB CN(C(=O)C1CC1)C1CCCCCC1 32857945 RHZVDANAAJXVJM-UHFFFAOYSA-N 195.306 2.578 0 40 AFAB CCC[C@@H](O)c1cccc(C)c1 37465441 RRFDOGZMJABFRE-LLVKDONJSA-N 164.248 2.829 0 40 AFAB Cc1cccnc1C(=O)c1ccccc1 39203318 PNFHBTVWEDYLGB-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB CC(C)C[C@@H](N)c1ccccc1F 41201753 YNFJNNLKGBJZJH-LLVKDONJSA-N 181.254 2.872 0 40 AFAB Fc1ccc(-c2ccccc2)cn1 47207823 XLFZEKLTTBHSEM-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB in-vitro Cc1cc2c(nc1Cl)CCCC2 49805728 YEPZNCYOYNBAQG-UHFFFAOYSA-N 181.666 2.922 0 40 AFAB CC(C)CC1(CN)CCCC1 54635590 CWQQEAOREYIMFN-UHFFFAOYSA-N 155.285 2.552 0 40 AFAB in-vitro Fc1ccc([C@@H]2CO2)c(Cl)c1 70602623 RRNNXISDFYSCIH-QMMMGPOBSA-N 172.586 2.550 0 40 AFAB in-vitro Cc1cc(C)cc(CCCCCN)c1 71506027 BKBYOCOBHZCCCU-UHFFFAOYSA-N 191.318 2.975 0 40 AFAB Cc1ccc2onc(NC(C)C)c2c1 72209018 LCUGTROREKZJDH-UHFFFAOYSA-N 190.246 2.957 0 40 AFAB CCOC(=N)c1ccc2cc[nH]c2c1 89209010 FJFDQIQXXKOHIA-UHFFFAOYSA-N 188.230 2.530 0 40 AFAB Cc1cc(C(=O)C(C)C)c(O)cc1F 306386437 YCHFXQLHQMFELO-UHFFFAOYSA-N 196.221 2.678 0 40 AFAB C1=CC[C@H]2CC=C[C@H]2C1 1849919 UFERIGCCDYCZLN-BDAKNGLRSA-N 120.195 2.529 0 40 AFAB in-vitro S=C(S)OC1CCCCC1 2035931 ZAEIUGBGNZYPDF-UHFFFAOYSA-N 176.306 2.550 0 40 AFAB Cc1ccc([C@](C)(Cl)C(=O)O)cc1 3846357 OVUGBDSWTQFIRB-JTQLQIEISA-N 198.649 2.534 0 40 AFAB CC(C)C[C@H]1[C@@H](C(C)C)C=NN1C 4946294 FHKJYAJGGMKGLW-MNOVXSKESA-N 182.311 2.605 0 40 AFAB C(=C/[C@H]1CCCO1)\c1ccccc1 5680750 MZGMTIBYFDHKAS-IDVQTMNDSA-N 174.243 2.879 0 40 AFAB CCCC[C@@H](CC)CC(=O)O 5821738 MCLMZMISZCYBBG-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB in-vitro CC(C)(C)C(=O)c1ccc(O)cc1 32144058 GTFQCBPFABJXEM-UHFFFAOYSA-N 178.231 2.621 0 40 AFAB C[C@@H](c1ccccc1)N1CCCC1 33868500 UWBGXRMEQVITBS-NSHDSACASA-N 175.275 2.843 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 34973135 SABKZARPZLHYPY-WDEREUQCSA-N 178.206 2.518 0 40 AFAB C[C@H](N)c1cc2c(s1)CCCC2 82163993 NFZGOIWICQUNQQ-ZETCQYMHSA-N 181.304 2.647 0 40 AFAB in-vitro Cc1cccc(C)c1-c1ccc(=O)[nH]c1 96311989 GSYUKOCUQQXADF-UHFFFAOYSA-N 199.253 2.659 0 40 AFAB CCOC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2C1 575422061 FKTALHRLUKHPQW-JGPRNRPPSA-N 196.290 2.766 0 40 AFAB CSc1ccsc1C(C)=O 339003 XMYLWGULCDKQTQ-UHFFFAOYSA-N 172.274 2.673 0 40 AFAB Nc1cccc(-c2ccc(C=O)cc2)c1 1257867 XSPCZIFQMMYTBH-UHFFFAOYSA-N 197.237 2.748 0 40 AFAB CC(C)=C1[C@H]2CC[C@@H]1[C@H]1COC[C@H]21 4769255 CPHFPBJPNBJGCY-LMLFDSFASA-N 178.275 2.625 0 40 AFAB Cc1cn2c(n1)sc1ccccc12 13211681 JSKGNTOSCSTRLU-UHFFFAOYSA-N 188.255 2.857 0 40 AFAB C/C(C(=O)O)=C(\C)c1cccc(C)c1 13404689 JGRFLHUQCVNCNQ-KTKRTIGZSA-N 190.242 2.873 0 40 AFAB CCc1ccc([C@](C)(O)CC)cc1 39038704 ZNIRIVAVKZKTFQ-GFCCVEGCSA-N 178.275 2.867 0 40 AFAB Cc1ccc(-c2cscn2)cc1N 58235733 BHAUTDUTFVEQMZ-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Cn1cc(C=O)c2cc(Cl)ccc21 58823855 ZCUBDPMTAFOQEI-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB NC[C@H]1CCC[C@H](CC(F)(F)F)C1 76636444 AONSPWXCOBUBQB-YUMQZZPRSA-N 195.228 2.704 0 40 AFAB CC[C@@H](C)OCc1cccc(C=O)c1 95738652 SRAZDARRBDUXSV-SNVBAGLBSA-N 192.258 2.814 0 40 AFAB Cc1ccc(O)c(F)c1C(F)(F)F 98210796 SBNBGNCNPZXYBY-UHFFFAOYSA-N 194.127 2.859 0 40 AFAB CCCN1CCc2[nH]ccc2[C@@H]1CC 223710472 FNUBFZCUNKBVRP-LBPRGKRZSA-N 192.306 2.734 0 40 AFAB Cc1ccc(C)n1-c1nccs1 1399603 CHBSNIJSWRBGHR-UHFFFAOYSA-N 178.260 2.551 0 40 AFAB COc1cc(C)c2cccc(C)c2n1 1722728 AWGUOKOYXZHJNN-UHFFFAOYSA-N 187.242 2.860 0 40 AFAB CC1(C)CC(C)(C)CC(C)(O)C1 2507996 BMRINMQQUFUCHR-UHFFFAOYSA-N 170.296 2.974 0 40 AFAB CCCC[C@@H](CC)C(OC)OC 2583427 PNCLVYKEOAAKCK-SECBINFHSA-N 174.284 2.822 0 40 AFAB CC1(C)N=C(S)c2ccccc2N1 4372223 OXWMHTOKJVPTKK-UHFFFAOYSA-N 192.287 2.525 0 40 AFAB CC(C)(C)C1=CC[C@](C)(O)CC1 8638172 GCPOSRRAKYHGGY-NSHDSACASA-N 168.280 2.894 0 40 AFAB COc1ccc(NCC2CC2)cc1 8699716 QJELTXMOQPANOW-UHFFFAOYSA-N 177.247 2.517 0 40 AFAB in-vitro CC(C)CNCCc1ccc(F)cc1 19904035 KJIGKKNHRXPSJR-UHFFFAOYSA-N 195.281 2.614 0 40 AFAB in-vitro CC[C@@H](C)Oc1ccccc1[C@H](C)N 20217289 KZORPINZZLFDLH-ZJUUUORDSA-N 193.290 2.884 0 40 AFAB COC(=O)[C@@H](C/C=C/Cl)C(C)C 34017001 BHFJTVFRXXWPLV-JQTRYQTASA-N 190.670 2.574 0 40 AFAB Cc1cc(C2CCCCC2)[nH]c(=O)c1 65739910 USGUFDUEIADEJP-UHFFFAOYSA-N 191.274 2.731 0 40 AFAB in-vitro CCC(=O)c1cccc(F)c1C 95729626 KMCVXXMXOUVNFE-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB in-vitro C/C(=C/c1ccccc1Cl)[N+](=O)[O-] 97906 FCXHCITVQOIVMI-SREVYHEPSA-N 197.621 2.978 0 40 AFAB Cc1ccc(N(CCF)CCF)cc1 1730413 HIFXIXIOPHPQKR-UHFFFAOYSA-N 199.244 2.740 0 40 AFAB CC[C@H](C)OC(=O)c1ccc(C)cc1 2043313 AYASXGIVXFMQBW-JTQLQIEISA-N 192.258 2.950 0 40 AFAB COc1cccc2ccsc12 15043006 RWWDZFRDYYQTFJ-UHFFFAOYSA-N 164.229 2.910 0 40 AFAB in-vitro CC(C)CCN[C@H](C)c1ccco1 19911992 PSOYPKPGCHCPCS-SNVBAGLBSA-N 181.279 2.976 0 40 AFAB COc1c(C)c(C)c(O)c(C)c1C 34268275 LOZDIWQOKINQMC-UHFFFAOYSA-N 180.247 2.634 0 40 AFAB C1CCC(CNC2=NCCCC2)CC1 86454567 JQFAZUKGQAWXOQ-UHFFFAOYSA-N 194.322 2.739 0 40 AFAB O=C1CCCc2cc(F)c(Cl)cc21 88189809 VPHGZGQWUYGBOJ-UHFFFAOYSA-N 198.624 2.998 0 40 AFAB CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100022260 KGEKLUUHTZCSIP-NHCYSSNCSA-N 196.290 2.764 0 40 AFAB world COc1cc(Cl)sc1C(C)=O 256052800 OSYHVRGIAVTKJR-UHFFFAOYSA-N 190.651 2.613 0 40 AFAB Cc1cccc2onc(Cl)c12 258656971 ZYYBHWHNLDHYKT-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB O=Cc1cccc(Oc2ccccc2)n1 16778615 YZFJCORZVYKNLY-UHFFFAOYSA-N 199.209 2.686 0 40 AFAB C/C=C/C=C\COC(=O)C=C(C)C 17022393 VYUCYAFXDYNKFS-DEQVHDEQSA-N 180.247 2.628 0 40 AFAB O=C(O)c1ccc2c(c1)[C@@H]1C=C[C@H]2C1 32181048 YWMPAYAPBFVZAA-JGVFFNPUSA-N 186.210 2.526 0 40 AFAB CC(C)(C)CNc1ccc(O)cc1 41051360 OXDFLBKMGMRBNA-UHFFFAOYSA-N 179.263 2.850 0 40 AFAB CCCC(=O)CC(=O)C1CCCCC1 61442233 UBSYPNZXSFATLV-UHFFFAOYSA-N 196.290 2.895 0 40 AFAB CC(C)C(=O)c1c(F)cccc1F 69758953 PKENGBIQADQPPL-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB CCN1CCCC[C@H]1c1ccccn1 72210983 WDVWXEBYXBYDKI-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB O=C(O)CC1(c2ccccc2)CCC1 84350021 VEFGXARPBQMJHU-UHFFFAOYSA-N 190.242 2.583 0 40 AFAB CCc1ccc([C@@H]2C[C@@H]2[C@H](C)N)cc1 108021033 MRLDOPQNZJDFKE-BIMULSAOSA-N 189.302 2.700 0 40 AFAB CCCCNc1cccc(C(=O)O)c1 1676686 BZKKLTNXISIJLQ-UHFFFAOYSA-N 193.246 2.597 0 40 AFAB Cc1cc2ccncc2nc1Cl 26420133 YMXGPPWLIZUHJK-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB Cc1nc([C@H]2CCCCN2)sc1C 52125995 UWAHVFOYFULUJX-SECBINFHSA-N 196.319 2.575 0 40 AFAB Cc1c(Cl)cc(Cl)cc1CO 59973154 ONCBVSNKMFOKMY-UHFFFAOYSA-N 191.057 2.794 0 40 AFAB NC[C@H]1CC[C@@H](c2ccccc2)C1 71496903 ARQITJXMBWHLFZ-CMPLNLGQSA-N 175.275 2.529 0 40 AFAB FC(F)Oc1cc2ccccc2cn1 91364541 QASNZDPCRRIIBD-UHFFFAOYSA-N 195.168 2.836 0 40 AFAB COC1=C(C)[C@@H]2C=C/C=C/[C@@H]1C=C2 104281263 GHZAVHRTGLEASP-HHBIVHBBSA-N 174.243 2.835 0 40 AFAB CCCOC(=O)c1ccccc1Cl 1586485 UDEIXQKSOXLXBS-UHFFFAOYSA-N 198.649 2.907 0 40 AFAB in-vitro c1cncc(CC2CCCC2)c1 1675437 YZSXUZZRYRCLIR-UHFFFAOYSA-N 161.248 2.814 0 40 AFAB N=C1Nc2cccc3cccc1c23 3015469 SAFJOJPQROXNBY-UHFFFAOYSA-N 168.199 2.591 0 40 AFAB c1ccc2c(c1)CCC[C@@H]2NC1CC1 19426414 MTZRGGFLCZZKQP-ZDUSSCGKSA-N 187.286 2.816 0 40 AFAB in-vitro CCc1cccc(SC)c1 34411503 DSDAKTYVXFUEEM-UHFFFAOYSA-N 152.262 2.971 0 40 AFAB Cc1ccc2[nH]ncc2c1Cl 34515668 RHXGTDAHAAPERW-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB OCCc1cccc(-c2ccccc2)c1 39185682 NOPMBRCHCNZTDW-UHFFFAOYSA-N 198.265 2.888 0 40 AFAB CC/C=C\CC[C@H]1CCCC(=O)O1 44710259 UJHDFCVFLRPEJQ-XOULXFPDSA-N 182.263 2.829 0 40 AFAB endogenous,in-man C[C@@H]1NCCc2ccc(Cl)cc21 50682651 GHIIYGFXXDYEKQ-ZETCQYMHSA-N 181.666 2.547 0 40 AFAB CNC[C@H]1C[C@H]1c1ccc(C)c(C)c1 54588825 KMEKYTDSJUZDJT-OLZOCXBDSA-N 189.302 2.626 0 40 AFAB CCSCc1c(N)cccc1F 70962234 UJQKYKLNGGQKBQ-UHFFFAOYSA-N 185.267 2.661 0 40 AFAB CCc1ccc2c(c1)C[C@H](C)N2 71484181 KZFPDVZRMYOTFD-QMMMGPOBSA-N 161.248 2.606 0 40 AFAB C[C@@H](c1ccccc1)[C@@H]1CCCN1 72207989 CGEFMKSWZUCNDG-JQWIXIFHSA-N 175.275 2.542 0 40 AFAB CSCc1cc(C)ccc1O 75557040 AHHVLSOMJJHBNS-UHFFFAOYSA-N 168.261 2.564 0 40 AFAB Cc1ccc(-c2cc[nH]n2)cc1F 87284550 KMYUCVHQQWKMOB-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB CC(C)[C@@H]1C[C@H]2CCCC[C@H]2N1 201509085 NZWIHEGJSLUPGT-MXWKQRLJSA-N 167.296 2.563 0 40 AFAB Cc1cc(C)c(C)c([C@H](C)O)c1C 1697524 HRCXGELCNYUHJT-NSHDSACASA-N 178.275 2.974 0 40 AFAB CC(C)(C)N1O[C@H]1c1ccccc1 1704473 YFBUTSZDUOMTAP-NUHJPDEHSA-N 177.247 2.731 0 40 AFAB CCC(=O)OCc1ccccc1Cl 1711241 LTIQEDLWOUYOFS-UHFFFAOYSA-N 198.649 2.793 0 40 AFAB CSc1ccsc1N(C)C 5525037 XJTDRIHBCDHABF-UHFFFAOYSA-N 173.306 2.536 0 40 AFAB CC[C@H]1CCCCN1C(=O)[C@H](C)CC 5666389 LWPPVVLUTFDKBF-MNOVXSKESA-N 197.322 2.824 0 40 AFAB C[C@@H](NO)c1cccc2ccccc12 6744132 XNZCDKSYYYRIOF-SECBINFHSA-N 187.242 2.880 0 40 AFAB Cc1ccc(C2O[C@@H](C)[C@@H](C)O2)cc1 18125654 ALJAKUSUYIRDGN-DHHPTOIESA-N 192.258 2.817 0 40 AFAB Cc1cccc(NC[C@H]2CCCO2)c1 20034645 AWLXAXZAMURBIU-GFCCVEGCSA-N 191.274 2.586 0 40 AFAB Cc1cc(OCC(C)C)ccc1N 22163570 UZTHIWZBISDNHE-UHFFFAOYSA-N 179.263 2.612 0 40 AFAB Cc1nc(-c2ccccc2)ccc1CO 82481031 FUNNTFZLIYWBHF-UHFFFAOYSA-N 199.253 2.549 0 40 AFAB Cc1cccc(C)c1CC[C@@H](C)N 89261751 SKWSAFJMMMZOCH-LLVKDONJSA-N 177.291 2.583 0 40 AFAB CNc1ccc(F)c(C(C)C)c1 95889636 ONXQHMJVPWCCJN-UHFFFAOYSA-N 167.227 2.991 0 40 AFAB C1=C[C@@H]2CCCC[C@H]2C=C1 95890280 YFCFOZJMGWBVFX-NXEZZACHSA-N 134.222 2.919 0 40 AFAB Cc1sc2nc(N)sc2c1C 212994 UQSOXAFRERJBQF-UHFFFAOYSA-N 184.289 2.557 0 40 AFAB in-vitro CC1=C(C)C(C)(C)NC(=O)S1 500676 RTSLUIVAASXCFL-UHFFFAOYSA-N 171.265 2.515 0 40 AFAB CCCC[C@H](CC)[C@H](O)CC(C)=O 1687114 KLFOGTXGKVUOOT-WDEREUQCSA-N 186.295 2.543 0 40 AFAB C1CCCC2(CC1)CCNCC2 1698138 MFHUQHWMLMXUAH-UHFFFAOYSA-N 167.296 2.710 0 40 AFAB CC1(C)CCC/C(=C/CO)C1 5762196 SHYLMMBHTKLAJS-UITAMQMPSA-N 154.253 2.505 0 40 AFAB Cc1ccccc1NC(=O)[C@H]1C[C@H]1C 12975041 IUFIVEDWSLNOHX-ZJUUUORDSA-N 189.258 2.590 0 40 AFAB CCCCCCOC(=S)S 13763919 IDTYIZVHFFKWAD-UHFFFAOYSA-N 178.322 2.798 0 40 AFAB Cc1ccc(NCC(C)C)c(N)c1 37401214 HTBZFEUIIPMEGA-UHFFFAOYSA-N 178.279 2.645 0 40 AFAB c1ccc(CCC[C@H]2CCNC2)cc1 42784178 BBCWYWYDYSDMAZ-ZDUSSCGKSA-N 189.302 2.619 0 40 AFAB CC[C@@H]1CC[C@H](CCC(=O)O)C1 43409585 WVRFSLWCFASCIS-RKDXNWHRSA-N 170.252 2.678 0 40 AFAB C1=C[C@H]2CCC[C@H]2C=C1 82208509 SMBYEXNJVNACSW-DTORHVGOSA-N 120.195 2.529 0 40 AFAB Cc1ccc(Oc2cn[nH]c2)cc1 95095550 HARQMJRFIMGMAA-UHFFFAOYSA-N 174.203 2.510 0 40 AFAB COc1ccc(C)cc1SC(C)=O 95730956 YRXJSRQWXGDBMY-UHFFFAOYSA-N 196.271 2.642 0 40 AFAB CCCCCC1(N)CC(C)C1 96509233 WOIWQBKMHHUKGW-UHFFFAOYSA-N 155.285 2.694 0 40 AFAB Cc1c2n(c3ccccc13)C(=O)CCC2 104492512 HCGVOBSCRNTTEL-UHFFFAOYSA-N 199.253 2.926 0 40 AFAB CCc1ccc([C@@H]2C[C@H]2[C@H](C)O)cc1 108358294 PUQXZUAHIHMNLJ-XDTLVQLUSA-N 190.286 2.733 0 40 AFAB Cc1cnc(Oc2cccnc2)s1 257892593 MNMAQYDQOAAHSL-UHFFFAOYSA-N 192.243 2.639 0 40 AFAB CCCC[C@@H](CC)[C@H](O)CC 2508078 VXSHGJKAEKIELL-NXEZZACHSA-N 158.285 2.974 0 40 AFAB CC1=N[C@@H](C)S[C@H](C)S1 5763950 NFYXFXOCHNOCMZ-XINAWCOVSA-N 161.295 2.577 0 40 AFAB CC[C@]1(C)CC[C@@H](C)[C@@H](OC)O1 13424945 ZPFYNSQUNAZKET-KXUCPTDWSA-N 172.268 2.574 0 40 AFAB C[C@@H](NC1CC1)c1cc(F)ccc1F 22141795 BHDGVQKAAKACFR-SSDOTTSWSA-N 197.228 2.778 0 40 AFAB CCC[C@@H](N)CCc1ccccc1 37408558 VPRXVPWWCRIOJJ-GFCCVEGCSA-N 177.291 2.747 0 40 AFAB in-vitro CC(C)CNC1(C)CCCCC1 45042361 VPFJVTUFPAMMNO-UHFFFAOYSA-N 169.312 2.955 0 40 AFAB Clc1cccc([C@H]2NCCS2)c1 53993669 VLJRCRMLQIRLLA-VIFPVBQESA-N 199.706 2.675 0 40 AFAB in-vitro Cc1cc(O)c2nc(C)ccc2c1 59432669 SQSBURBTMYAEBQ-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB in-vitro CCCN1CCC[C@H]1c1ccco1 72221549 KVEUQCYSOIZCMB-JTQLQIEISA-N 179.263 2.827 0 40 AFAB CC(=O)c1cc2cc(O)ccc2s1 75580824 JUQUOEZMUSCAFN-UHFFFAOYSA-N 192.239 2.810 0 40 AFAB CCCc1cc2cccnc2[nH]1 79030558 ZDONVNDCQMYFJO-UHFFFAOYSA-N 160.220 2.515 0 40 AFAB COc1cccc2c1NCC[C@H]2C 83963875 VUNLJCWLGKBGBA-MRVPVSSYSA-N 177.247 2.614 0 40 AFAB in-vitro CCCc1cnc(CC)nc1Cl 96529182 AYEJNMSFYMIGBY-UHFFFAOYSA-N 184.670 2.645 0 40 AFAB COc1c(C)ccc2c1CCCC2=O 98181661 CQLWUNVCKQNQAD-UHFFFAOYSA-N 190.242 2.523 0 40 AFAB CCC/C=C\C(F)(F)F 142581247 RDOOLLOGNZMZOZ-PLNGDYQASA-N 138.132 2.905 0 40 AFAB CCC[C@H]1c2cc[nH]c2CCN1CC 223710144 KWQGKKJIIGWIOW-LBPRGKRZSA-N 192.306 2.734 0 40 AFAB CC(=O)[C@@H](C)Oc1c(C)cccc1C 3134337 AOOWNECAAOZGOK-LLVKDONJSA-N 192.258 2.660 0 40 AFAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)O)o1 4219155 AWPMLPOPHQPMJY-AUQQLDAUSA-N 192.214 2.501 0 40 AFAB in-vitro CC(C)(C)c1cnc2ccccc2n1 6883097 MMXSHBZOILNLPJ-UHFFFAOYSA-N 186.258 2.927 0 40 AFAB in-vitro CCCC(=O)Nc1c(F)cccc1F 19075226 PJJIUAHCQDREIC-UHFFFAOYSA-N 199.200 2.703 0 40 AFAB COc1cc(NC(C)C)cc(OC)c1 19909624 PQFGHNDKTDSVJW-UHFFFAOYSA-N 195.262 2.524 0 40 AFAB Cc1cccc2c1[C@H](C)CC2=O 19972456 VQXQBKMPSGEDSW-MRVPVSSYSA-N 160.216 2.685 0 40 AFAB CCCC(=O)c1ccc(OC)cc1C 71453340 BHLSYOKRWMQAFP-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB CCNc1noc2ccc(Cl)cc12 72209039 ITLKMJZHRCCIJV-UHFFFAOYSA-N 196.637 2.913 0 40 AFAB CC[C@@H](CC(=O)O)Cc1ccccc1 82031439 IUPRIAQWPHFJRZ-SNVBAGLBSA-N 192.258 2.730 0 40 AFAB CCCC(=O)Nc1ccc(F)cc1 361836 BIWQQFGZTRYRFG-UHFFFAOYSA-N 181.210 2.564 0 40 AFAB Cc1ccc2cc(O)ccc2c1 1682856 SHWKZEFERHFBTQ-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB in-vitro C=C/C=C\CN(C)Cc1ccccc1 5495701 FKDSCCBKISBSFR-YWEYNIOJSA-N 187.286 2.861 0 40 AFAB C[C@@H]1OC(C)(c2ccccc2)O[C@@H]1C 12402994 WMAYHUYATQWWQA-DHHPTOIESA-N 192.258 2.683 0 40 AFAB C/C=C(/C)CC[C@@](C)(O)CC 17146800 AFRHFYJZKMQWQJ-BSKOKIOFSA-N 156.269 2.894 0 40 AFAB CCNc1c(C)cccc1C 32005621 OAPVPGPVBZRARK-UHFFFAOYSA-N 149.237 2.735 0 40 AFAB CC(C)C/C=C/C(=O)OC(C)(C)C 35973423 CXKHKLUXWMCJAS-SOFGYWHQSA-N 184.279 2.930 0 40 AFAB Cc1cccc2nc(Cl)cnc12 39121607 GYSCSMIVGRTCQY-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCCC1(O)C2CC3CC(C2)CC1C3 40380355 SEFJJPZJVPVBQK-UHFFFAOYSA-N 194.318 2.974 0 40 AFAB Cc1c(F)ccc2[nH]ccc12 89204427 LQWFBFDDRPYYTG-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB CCCCCN[C@@H]1C[C@H]2CC[C@H]1C2 101616857 GOYUSDMNNAVPEX-SDDRHHMPSA-N 181.323 2.955 0 40 AFAB Cc1cncc(NC[C@@H]2CC[C@@H]2C)c1 256053595 SAWVYWYIVDGTGL-QWRGUYRKSA-N 190.290 2.848 0 40 AFAB O=C(O)[C@@H]1Cc2cccc3cccc1c23 337250 OMLGHGJYBKVAAR-LLVKDONJSA-N 198.221 2.564 0 40 AFAB CC(=O)CCc1cnc2ccccc2c1 387125 YAKTVPYPTAZGKV-UHFFFAOYSA-N 199.253 2.756 0 40 AFAB CC[C@H]1CCC[C@@H]1C 2040163 BSKOLJVTLRLTHE-YUMQZZPRSA-N 112.216 2.833 0 40 AFAB Cc1cc(C)n(Cc2ccccc2)n1 3164666 DDCXNXMLCDHLEU-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB in-vitro CC[C@@H](C)NCc1cccc(C)c1 19881869 FXYQPIHNQMUXND-LLVKDONJSA-N 177.291 2.883 0 40 AFAB c1ccc2c(c1)CNc1cccnc1O2 21522898 ZUOBLBPAIXGIQC-UHFFFAOYSA-N 198.225 2.799 0 40 AFAB CC(C)C[C@@H]1CCCC[C@H]1N 22129948 BERGTQGYSVHLAW-VHSXEESVSA-N 155.285 2.550 0 40 AFAB CC[C@H](C)n1cc(Cl)c(C)n1 47474205 ZPDISLLVWJCCPD-LURJTMIESA-N 172.659 2.816 0 40 AFAB CC[C@H](O)c1cccc(OC(C)C)c1 82675500 TXJLASFASFFGQB-LBPRGKRZSA-N 194.274 2.917 0 40 AFAB C[Si](C)C(C)(C)C 195856034 ILMRJRBKQSSXGY-UHFFFAOYSA-N 115.272 2.541 0 40 AFAB Cc1cn(C)c2ccc(Cl)nc12 953057013 YGYOCEVDECVYLF-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB CC(=O)[C@@H](C)Oc1cccc(Cl)c1 1404241 QXXKQBYBMMJKAO-MRVPVSSYSA-N 198.649 2.696 0 40 AFAB Cc1cc(C)c2nccc(C=O)c2c1 1526863 KIWWWXTYVKGWJG-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB O=Cn1c2ccccc2c2ccccc21 1634517 WIJUWUXVANGIPQ-UHFFFAOYSA-N 195.221 2.833 0 40 AFAB CC(=O)Cc1c(C)cc(C)cc1C 2386132 MBIXGEBUUSDULP-UHFFFAOYSA-N 176.259 2.743 0 40 AFAB Cc1cc(C=O)cc(C)c1OC(C)C 20424510 SIJMMRHNHIOYSY-UHFFFAOYSA-N 192.258 2.903 0 40 AFAB CC(F)(F)COc1ccccc1 34596582 HINYTTQVEMFBIC-UHFFFAOYSA-N 172.174 2.721 0 40 AFAB c1cc([C@H]2CCCS2)ccn1 68590529 PTDLMLOSMYPGAV-SECBINFHSA-N 165.261 2.650 0 40 AFAB Cc1ccc([C@H]2CCCCC2=O)nc1 85400075 YRWUJCGCIDOPKX-SNVBAGLBSA-N 189.258 2.617 0 40 AFAB Cc1cc(C)c(C[C@@H](C)O)cc1C 96543464 WDYTXDLWSUYOOZ-LLVKDONJSA-N 178.275 2.535 0 40 AFAB C/C=C(/C)CC(C)C 111339783 BQAZYKYBFAMHPG-YVMONPNESA-N 112.216 2.999 0 40 AFAB O=Cc1ccc(F)c2sccc12 238627609 COVNYKQMKWUNOD-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB C/C=C/CCC(C)C 2528322 LXBJRNXXTAWCKU-SNAWJCMRSA-N 112.216 2.999 0 40 AFAB CC(C)c1cc(Cl)c(O)c(C=O)c1 4299102 RROTUKFHYOMQKE-UHFFFAOYSA-N 198.649 2.982 0 40 AFAB CCC(=O)c1cc(Cl)ccc1N 5417102 SQSVDTNFHYBJKK-UHFFFAOYSA-N 183.638 2.515 0 40 AFAB COc1ccc(N)c(Cl)c1Cl 34124574 LZYMHTVWOMZPEO-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB CCCOc1cccc([C@H](C)O)c1 35627766 AWUXRKYLJATVLB-VIFPVBQESA-N 180.247 2.529 0 40 AFAB C[C@@H]1CCc2ccc(F)cc2N1 39088213 NSGXZIXVOVPKAS-SSDOTTSWSA-N 165.211 2.572 0 40 AFAB CCC(=O)c1cccc(C)c1C 39220667 KTJWVFYKGHSIAS-UHFFFAOYSA-N 162.232 2.896 0 40 AFAB in-vitro c1ccc(-c2n[nH]c(C3CCC3)n2)cc1 42013440 SZJJHVUXUYGCBE-UHFFFAOYSA-N 199.257 2.739 0 40 AFAB in-vitro Cc1ccc([C@H]2C[C@H](C)CCN2)o1 71790807 VSCIJPMQUFXFGX-PSASIEDQSA-N 179.263 2.649 0 40 AFAB in-vitro Cc1ccnc2c(F)cccc12 72206424 VIEPPTLGGQIVDC-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB Cc1ccnc([C@@H]2CCCCN2C)c1 72211199 HYOZNKATIUIVMV-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB N=C1CCCN1c1ccc(Cl)cc1 101829350 VMSWKIMPKFCJMI-UHFFFAOYSA-N 194.665 2.917 0 40 AFAB O[C@@H]1CCCNc2ccc(Cl)cc21 199966879 LRWLHLZOYPURQQ-SNVBAGLBSA-N 197.665 2.579 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2CN1C(C)C 223715958 PTVKWQFVVWEOBX-LLVKDONJSA-N 192.306 2.560 0 40 AFAB C[C@@H]1CC[C@@H]1CNc1ccncc1 256050180 DBKCYQBASZPIDV-NXEZZACHSA-N 176.263 2.540 0 40 AFAB C[C@H](Oc1ccccc1C=O)C1CC1 256050612 FTEBFNKUEGZFEO-VIFPVBQESA-N 190.242 2.676 0 40 AFAB Cc1cc[n+](CCc2ccccc2)cc1 1668354 VYNDWAKONRLQCY-UHFFFAOYSA-N 198.289 2.525 0 40 AFAB Oc1cccc(CCc2ccccn2)c1 1758619 NLKBYMYTRIUMLC-UHFFFAOYSA-N 199.253 2.572 0 40 AFAB CCOc1ccc(C)cc1C 16692172 SKVBSEPLAMBYGW-UHFFFAOYSA-N 150.221 2.702 0 40 AFAB CNC1CCC(c2ccccc2)CC1 21968685 LPEIUXZTEWKLKI-UHFFFAOYSA-N 189.302 2.932 0 40 AFAB in-vitro Cc1ccc(O)c(C(=O)CC(C)C)c1 41205870 PQUXEPKDXMBZRM-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB CCc1ccc(/C=C/[C@H](C)NC)cc1 70452921 ZGXSLFCBPISJTB-QRGHLMKCSA-N 189.302 2.870 0 40 AFAB NCC1(Cc2cccc(Cl)c2)CC1 71507249 OQNDTMAFIOLBRC-UHFFFAOYSA-N 195.693 2.621 0 40 AFAB in-vitro CCCc1ccc(Br)o1 72204497 DQLPJICQYZNGCY-UHFFFAOYSA-N 189.052 2.995 0 40 AFAB CCC(F)(F)c1ccncc1 77011870 ZOPDIUBJCVLBFT-UHFFFAOYSA-N 157.163 2.583 0 40 AFAB C[C@]1(C(=O)O)CC[C@@H]1c1ccccc1 217791223 MNZZQZCXRVSKGY-PWSUYJOCSA-N 190.242 2.655 0 40 AFAB ClC1(Cl)Cc2ccccc21 1728838 APZACSBFZYTDBU-UHFFFAOYSA-N 173.042 2.873 0 40 AFAB CCCNCc1sccc1C 7262289 HLHBOXVIFRMMJR-UHFFFAOYSA-N 169.293 2.556 0 40 AFAB CC[C@@H](C)NCc1ccc(F)cc1F 19881845 IGOSZLFAANMAOG-MRVPVSSYSA-N 199.244 2.853 0 40 AFAB CC[C@H](C)CNCc1cccs1 20139571 YEEXSHXCVCSNBD-VIFPVBQESA-N 183.320 2.884 0 40 AFAB CCC(C)(C)NC(=O)[C@H]1CC=CCC1 32903830 WEJXTONHBIMIGY-JTQLQIEISA-N 195.306 2.648 0 40 AFAB O=C1CCc2ccc(Cl)c(F)c21 44560049 DWOJVTYJLHIUFI-UHFFFAOYSA-N 184.597 2.608 0 40 AFAB C=CC1(OC(=O)C(=C)C)CCCC1 78142913 BTFCIGNUXIUMNF-UHFFFAOYSA-N 180.247 2.605 0 40 AFAB Cc1ccsc1[C@](C)(O)C1CC1 84375189 DLGHAYWYUBAQDZ-SNVBAGLBSA-N 182.288 2.674 0 40 AFAB C[C@](F)(CO)c1ccc(Cl)cc1 96171623 NNTQDTLTLHVVJA-VIFPVBQESA-N 188.629 2.517 0 40 AFAB Cc1cc(Cl)ccc1C[C@H](C)O 96543435 VBXIAIJIELNHHD-QMMMGPOBSA-N 184.666 2.572 0 40 AFAB CC[PH](C)(CC)c1ccccc1 104094155 UADFJXMVLSQTCY-UHFFFAOYSA-N 182.247 2.731 0 40 AFAB CCCCCC[C@@H](C)OC(C)=O 1692486 SJFUDWKNZGXSLV-SECBINFHSA-N 172.268 2.908 0 40 AFAB CCSc1ccc([C@H](C)N)cc1 3705657 JPVWEKHGATUZRP-QMMMGPOBSA-N 181.304 2.818 0 40 AFAB in-vitro Cc1ccc([C@H]2CCCC(=O)C2)o1 3851994 IGZFAEOSTUHGIX-VIFPVBQESA-N 178.231 2.815 0 40 AFAB Cc1c(F)ccc2ncccc12 39088930 HTPFRHXWHGPOTF-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB COC[C@@H](C)Nc1cccc(F)c1C 53197044 FUIPEKPJNHVJGN-MRVPVSSYSA-N 197.253 2.581 0 40 AFAB CNC[C@@H]1C[C@H]1c1ccc(Cl)cc1 54588490 KXQNBADXPDWBIX-ONGXEEELSA-N 195.693 2.663 0 40 AFAB CSc1c[nH]c2ccccc12 91692821 TVHHOXFINVVIIT-UHFFFAOYSA-N 163.245 2.890 0 40 AFAB Cc1c(F)cccc1[C@@](C)(O)C(C)C 95739287 QWHJVIBYDQUKBX-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB Cc1csc(-c2cccnc2)n1 968481 MOUXQYCTQDNCAQ-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB in-vitro NC1(c2ccccc2F)CCCCC1 1657645 TUQAYJPQUSXYDU-UHFFFAOYSA-N 193.265 2.944 0 40 AFAB CC[C@H](O)C12CC3CC(CC(C3)C1)C2 3864427 MOIZSTYCKHOFQK-RFMXUXEOSA-N 194.318 2.974 0 40 AFAB in-vitro N[C@@H]1CCCC[C@H]1Cc1ccccc1 13495677 YOPIHDSNQOMRGC-QWHCGFSZSA-N 189.302 2.747 0 40 AFAB CC(C)n1ccc2cc(O)ccc21 39104882 AIGUVPVJFSWHKD-UHFFFAOYSA-N 175.231 2.928 0 40 AFAB Cc1ccc([C@](C)(O)C(C)C)cc1F 86336375 CIBXIPKGPZQCMW-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB CC(=O)c1ccc(C(F)F)c(F)c1 95631347 FEOBYQFYRHDMDM-UHFFFAOYSA-N 188.148 2.966 0 40 AFAB CC1=C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 101046326 NCKSEMZAJDGZDW-ZDCRXTMVSA-N 144.217 2.551 0 40 AFAB CCCc1ccc(NC(C)=O)cc1 152812 HQQXWLXWAUYDAW-UHFFFAOYSA-N 177.247 2.598 0 40 AFAB CCCC[N+]1=C[C@@H](C)C[C@@H](C)C1 1662159 JGQIRXQQSWOMCF-WDEREUQCSA-N 168.304 2.546 0 40 AFAB Nc1ccccc1OC1CCCCC1 2538752 SSQJMJAWJMYYKO-UHFFFAOYSA-N 191.274 2.980 0 40 AFAB Cc1cccc2[nH]cc(CN(C)C)c12 2572403 GEZUIRKWLKMHQN-UHFFFAOYSA-N 188.274 2.538 0 40 AFAB CC(C)(C)[C@@H](N)c1ccc(F)cc1 19414888 ZUCBPXHMAQFYAI-JTQLQIEISA-N 181.254 2.872 0 40 AFAB COC(OC)c1ccc(SC)cc1 34101845 MUEWUNUBHRREED-UHFFFAOYSA-N 198.287 2.700 0 40 AFAB Cc1cc2cccc(F)c2[nH]1 34467262 KGIYTULTJAPITB-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro CCCCCOCC[C@@H]1CCCNC1 42771766 FJFUKFMMERSFOV-LBPRGKRZSA-N 199.338 2.583 0 40 AFAB CC1CC(CNCC2CCCC2)C1 85392890 FNFPRAMHVDPTDS-UHFFFAOYSA-N 181.323 2.812 0 40 AFAB C[C@@H]1CNCC[C@H]1C1CCCCC1 86192319 ZNCUZJXQUAQYMK-ZYHUDNBSSA-N 181.323 2.812 0 40 AFAB CC[C@@H](C)c1cc(C=O)ccc1O 88120908 PBPPYZNPSMSITC-MRVPVSSYSA-N 178.231 2.718 0 40 AFAB c1ccc2cc(C3CNC3)ccc2c1 237995543 XEZQEGSJIUWGJQ-UHFFFAOYSA-N 183.254 2.527 0 40 AFAB Cc1c(C(=O)O)ccc2ccccc12 2173514 IDTDAMGQDWDZEU-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB CC(=O)O[C@H]1CCC[C@H]2CCC[C@H]12 4692232 BZEIRCPSRDXWNI-VWYCJHECSA-N 182.263 2.518 0 40 AFAB CC(C)CN[C@@H](C)c1ccccc1 5832911 GSYBPFPVGKYUTI-NSHDSACASA-N 177.291 2.993 0 40 AFAB COc1ccccc1-c1cccnc1 6713889 HWWPLQGCHSVXQY-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB CCCN[C@H](C)c1cccc(F)c1 19436371 KLDYMETWUQJURX-SECBINFHSA-N 181.254 2.886 0 40 AFAB COCCNc1cc(Cl)ccc1C 20033154 VQSVYHDIYQJFRA-UHFFFAOYSA-N 199.681 2.707 0 40 AFAB in-vitro CC(C)(C)CNCc1ccc(F)cc1 40492273 GQORPIXWVKUTBP-UHFFFAOYSA-N 195.281 2.961 0 40 AFAB Nc1c(Cl)c(F)cc(F)c1Cl 44830326 YNQPOOIXRNUPND-UHFFFAOYSA-N 197.999 2.854 0 40 AFAB C1=CCCCC/C=C/1 49952251 RRKODOZNUZCUBN-WZNPJAPVSA-N 108.184 2.673 0 40 AFAB CNC[C@@H]1C[C@H]1c1ccc(C)c(C)c1 54588829 KMEKYTDSJUZDJT-STQMWFEESA-N 189.302 2.626 0 40 AFAB CN[C@H](C)/C=C/c1cccc(C)c1 70453135 UYHAVVUZRJIWTM-WSKFYRRCSA-N 175.275 2.616 0 40 AFAB Cc1cnc(-c2ccccc2)c(C=O)c1 90413861 PLBUXJBFYYKSNS-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB CCSc1ccc(C[C@@H](C)O)cc1 96543442 WEDCWEDPXFSSCX-SECBINFHSA-N 196.315 2.722 0 40 AFAB c1ccc(Cc2nccs2)cc1 98209918 ABCSPNANFXDHDU-UHFFFAOYSA-N 175.256 2.734 0 40 AFAB in-vitro CC(C)c1ccc([S@](C)(=N)=O)cc1 100507051 OAGORAXGJPPUIZ-CYBMUJFWSA-N 197.303 2.845 0 40 AFAB Cc1ccc2[nH]nc(Cl)c2c1 100719684 DVTKFHDZGBPPRP-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CCCCCOC(=O)C=C(C)C 1690881 NMUKAHSPJUKENF-UHFFFAOYSA-N 170.252 2.686 0 40 AFAB C=C1Sc2ccc(C=O)cc2N1C 3189195 TZGDLPZCVTUMCI-UHFFFAOYSA-N 191.255 2.512 0 40 AFAB COC[C@@H](C)Nc1cc(C)ccc1F 53172823 YZBFESVIMWMLJB-SECBINFHSA-N 197.253 2.581 0 40 AFAB Cc1cc([C@@](C)(O)C2CC2)ccc1F 55192137 XKPVOPQUVGKTLS-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB Cc1cc([C@@H](C)O)ccc1Cl 62718404 XWAYAABIWOTNCD-SSDOTTSWSA-N 170.639 2.702 0 40 AFAB FC(F)Oc1nccc2ccccc12 91356145 STZHAPUBIHSVEB-UHFFFAOYSA-N 195.168 2.836 0 40 AFAB C1=C/[C@H]2C[C@@H]2CCCC/1 104153499 DFBZILPYKSEQDY-KRALRXKRSA-N 122.211 2.753 0 40 AFAB C/C(=C/c1ccc(Cl)cc1)C(=O)O 1668608 NOJHKAVGUZWMPV-SREVYHEPSA-N 196.633 2.828 0 40 AFAB CC(=O)[C@@H](C)Oc1ccccc1Cl 3134303 KVASTVZDQGHEKI-MRVPVSSYSA-N 198.649 2.696 0 40 AFAB C1CNC2(C1)C1CC3CC(C1)CC2C3 3639978 BCUHESAGKKNPKY-UHFFFAOYSA-N 191.318 2.565 0 40 AFAB CSc1ccc2c(c1)CCCC2=O 34438543 XPSKUTFYLZCTCZ-UHFFFAOYSA-N 192.283 2.928 0 40 AFAB in-vitro COc1ccc(O)c(C(C)C)c1 36202314 PLMALMMKIARHRN-UHFFFAOYSA-N 166.220 2.524 0 40 AFAB CC/C=C\C/C=C\CCC(=O)O 59727428 VIQVVSKJFRPIIP-CWWKMNTPSA-N 168.236 2.764 0 40 AFAB COc1ccc(C(=O)C(C)(C)C)cc1 1724989 IJSLNFBUJUTKGK-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB in-vitro CC[C@@H](C(=O)O)c1ccc(C)cc1 1843539 RTJXQMWCVNVYIW-SNVBAGLBSA-N 178.231 2.573 0 40 AFAB C[C@H](N)CCc1ccccc1Cl 4169258 JPYONMJJWKTSBP-QMMMGPOBSA-N 183.682 2.620 0 40 AFAB O=C(Cc1ccccc1)c1ccncc1 34611716 SZKXYKRLZRYFMJ-UHFFFAOYSA-N 197.237 2.507 0 40 AFAB in-vitro Cc1cc(O)ccc1C(F)(F)F 34768514 RINRJHSRTCOBEI-UHFFFAOYSA-N 176.137 2.719 0 40 AFAB CCC[C@H]1CCC(=O)[C@H](C(=O)CC)C1 43651626 HRRRIKUQSBPCFW-UWVGGRQHSA-N 196.290 2.751 0 40 AFAB CCN1CCC[C@@H]1c1ccncc1C 72219505 JTIJCXXKDJPGSE-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB ClC12CCC(CC1)CC2 96328166 GNYICKIOLRWLAW-UHFFFAOYSA-N 144.645 2.948 0 40 AFAB C[C@@H](c1ccccc1)[C@H](C)N(C)C 1720950 YWJQXWWYGFLQNJ-MNOVXSKESA-N 177.291 2.740 0 40 AFAB C1=CCC2=C(C1)CC=CC2 1846623 FSWYUDLVKBSHDX-UHFFFAOYSA-N 132.206 2.983 0 40 AFAB Cc1ccc(C(C)C)c(C=O)c1 6814084 VDGRYGKGIKVILA-UHFFFAOYSA-N 162.232 2.931 0 40 AFAB Cc1cccc2cc3c(nc12)NCC3 11847796 NRXUYNJCUGNHPJ-UHFFFAOYSA-N 184.242 2.511 0 40 AFAB CC1(c2ccc(Cl)cc2)OCCO1 32222234 GOYWGNGKHQRSJF-UHFFFAOYSA-N 198.649 2.560 0 40 AFAB Brc1coc2cccnc12 32302095 KHMAAFDMZSYVEF-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB Cc1cccc(N2CCCC2)c1 34077967 LAFRMYPYBPWQKY-UHFFFAOYSA-N 161.248 2.595 0 40 AFAB O[C@@H]1CCC[C@H]1c1ccc(Cl)cc1 53751748 ARYRPLFQFILOCQ-WDEREUQCSA-N 196.677 2.968 0 40 AFAB C[C@H]1CCN[C@@H](C2CCCCC2)C1 70399735 LHIYBHRVQHZZTF-CMPLNLGQSA-N 181.323 2.955 0 40 AFAB C=Cc1c(F)cc(F)cc1F 71790198 FZQWFNVNWSYDKX-UHFFFAOYSA-N 158.122 2.747 0 40 AFAB CC[C@H](O)c1cnc(SC)c(C)c1 72221992 ATRLEGUAMZNYAL-VIFPVBQESA-N 197.303 2.555 0 40 AFAB C[C@@H](N)[C@H](C)c1ccccc1Cl 74284254 XRTIATLANYZUMB-JGVFFNPUSA-N 183.682 2.791 0 40 AFAB CC[C@H](O)Cc1ccc(SC)cc1 96543532 JOKBEOOMSPYKQF-JTQLQIEISA-N 196.315 2.722 0 40 AFAB Fc1cccc(-c2ccc[nH]2)c1 219345927 BEAKSOSUYTVWBH-UHFFFAOYSA-N 161.179 2.821 0 40 AFAB Cc1cc(O)cc(C(C)C)c1 1996017 ZDUIHRJGDMTBEX-UHFFFAOYSA-N 150.221 2.824 0 40 AFAB NC[C@@H]1CCC[C@H]1c1ccccc1 87939790 RNJAXIVPJQBLBF-RYUDHWBXSA-N 175.275 2.529 0 40 AFAB Cc1cccn2cc(C(F)F)nc12 575628976 HFXWGTIFIOXXCG-UHFFFAOYSA-N 182.173 2.580 0 40 AFAB CC1=C[C@@H](C)C2(COCOC2)[C@H](C)C1 518813 JYDWOSCGQPCWRO-GHMZBOCLSA-N 196.290 2.599 0 40 AFAB biogenic Cc1cc(C(C)(C)C)cc(C=O)c1O 1680943 VCYNSDGWNABYBX-UHFFFAOYSA-N 192.258 2.811 0 40 AFAB C(=C\c1ccccn1)\c1ccccn1 8581421 HKEOCEQLCZEBMK-FPLPWBNLSA-N 182.226 2.647 0 40 AFAB Cc1nccc2c1[nH]c1cc(N)ccc12 15894716 JKBXSJXXPLSDKW-UHFFFAOYSA-N 197.241 2.607 0 40 AFAB CCCC(=O)Nc1ccc(F)cc1C 21304691 FCWFFUDGFLWYCH-UHFFFAOYSA-N 195.237 2.873 0 40 AFAB C1=C[C@@H](c2cccnc2)CCC1 39647766 GMNKHDBVZOCVGS-SNVBAGLBSA-N 159.232 2.905 0 40 AFAB Clc1ccc2c(c1)OCCCO2 68582196 HGHWZUXLOBEGEE-UHFFFAOYSA-N 184.622 2.501 0 40 AFAB Cc1ccc(C[C@@]2(C)CCCN2)cc1 85698461 PBZSQOFKAMEMGC-CYBMUJFWSA-N 189.302 2.680 0 40 AFAB in-vitro CC(C)c1cc(C(C)C)c(CN)cn1 225816613 MMCMOVRYSULUMG-UHFFFAOYSA-N 192.306 2.787 0 40 AFAB CC(C)[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825922 UNUBIPQUHWMMCX-CABZTGNLSA-N 192.306 2.588 0 40 AFAB CCSC(C)SCC 1609947 CIYDRAJJTMIKGP-UHFFFAOYSA-N 150.312 2.839 0 40 AFAB c1ccc(CC2CC2)cc1 1995242 GUGXBRGATQTAFP-UHFFFAOYSA-N 132.206 2.639 0 40 AFAB CCCN1CCC[C@@H]1c1cccnc1 5139160 ISVARSJFNQPNRD-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB CC[C@@H](C)CCOC(=O)C(C)C 33607755 LZNMQJJPLLZBLG-SECBINFHSA-N 172.268 2.622 0 40 AFAB Nc1c(F)cc(C(F)(F)F)cc1F 34484749 ZRKPSBIIUHNZDU-UHFFFAOYSA-N 197.106 2.566 0 40 AFAB in-vitro CC(C)[C@@H](Cc1ccccc1)C(=O)O 40377881 VPRLUXYRQIHROC-LLVKDONJSA-N 192.258 2.586 0 40 AFAB in-vitro C1=CC=C2C=CC=CC(=C1)C2 55169551 OORRQYZWSVJKSO-UHFFFAOYSA-N 142.201 2.925 0 40 AFAB CC12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 100245763 XKTXEVJPJZIGGL-WWAQEKKBSA-N 194.274 2.678 0 40 AFAB CCCCNCc1cccn1C(C)C 113704369 FFYNYCLOPLEQSK-UHFFFAOYSA-N 194.322 2.959 0 40 AFAB Cc1cc(C2CC2)cc(C)c1N 142244391 WYVQWXHPYFZBQD-UHFFFAOYSA-N 161.248 2.763 0 40 AFAB Cc1cccc(NC[C@H]2CC[C@H]2C)n1 256052843 OWLGTTCISYDJQH-MWLCHTKSSA-N 190.290 2.848 0 40 AFAB CC[C@@H](C)C(=O)Nc1cccc(C)c1 365292 QMWGGFMTSNBGJI-SNVBAGLBSA-N 191.274 2.980 0 40 AFAB CC(C)[C@@H](C)C1CC1 2045770 JSDZSLGMRRSAHD-SSDOTTSWSA-N 112.216 2.689 0 40 AFAB Cc1ccc([C@H](N)C(C)C)cc1C 32007040 VMCHDFJAGYVXSO-GFCCVEGCSA-N 177.291 2.959 0 40 AFAB Nc1c(Cl)ccc2scnc12 32627554 MYLQPGDEVXPATO-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB CC(C)c1cccc(F)c1N 34427858 VZWWFQXGHKEDAN-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB O=C(O)CC[C@@H]1CCc2ccccc21 39207199 UCKWJLDPHMBXEB-JTQLQIEISA-N 190.242 2.581 0 40 AFAB C[C@H]1COc2ccc(Cl)cc2N1 62520304 WLHMXOOGZCCTFM-LURJTMIESA-N 183.638 2.533 0 40 AFAB Cc1cccc(C)c1CC[C@H](C)N 89261755 SKWSAFJMMMZOCH-NSHDSACASA-N 177.291 2.583 0 40 AFAB C1C[C@@H]2C[C@H]1[C@@H]1CC[C@@H]2C1 105027360 RKBXEEWDGKTVPH-KYXWUPHJSA-N 136.238 2.833 0 40 AFAB c1ccc(COC2CCC2)cc1 145164443 KAOJAYKTZHRBIJ-UHFFFAOYSA-N 162.232 2.756 0 40 AFAB CC[C@H](C)n1c(C)cc(CO)c1C 223696590 HJDYHCWTEANGHU-QMMMGPOBSA-N 181.279 2.568 0 40 AFAB CCCCc1ccc(C(=O)O)n1CC 226026455 OUHBSBUOMBTVTC-UHFFFAOYSA-N 195.262 2.549 0 40 AFAB CC(C)[C@H]1O[C@@H](C)CC(C)(C)O1 1871749 CTWWMRDOMMKHMV-IUCAKERBSA-N 172.268 2.573 0 40 AFAB CCC1(CC)CC1 2015914 VUROAZUCSQPSOK-UHFFFAOYSA-N 98.189 2.587 0 40 AFAB FC/C=C(\Cl)C(F)(F)F 2244211 USNKISPGPVQSDY-IWQZZHSRSA-N 162.513 2.641 0 40 AFAB in-vitro C[C@H]1CCC[C@@H](CCO)CC1 4691794 RTDQNBGTIROCLY-VHSXEESVSA-N 156.269 2.585 0 40 AFAB CC[C@@H](Sc1ccccc1)C(=O)O 8729629 GTMBPAXUQQLAGD-SECBINFHSA-N 196.271 2.642 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@@H]1c1cccc(C)c1 31829260 MFFPDAYLLDNDGX-NWDGAFQWSA-N 174.243 2.688 0 40 AFAB OCC1=C(Cl)c2ccccc2CC1 32911388 IFPWUATXSMOUFP-UHFFFAOYSA-N 194.661 2.575 0 40 AFAB CC(C)c1ccc2c(c1)CCC2=O 34411238 FSHJKEQFTLNPDT-UHFFFAOYSA-N 174.243 2.939 0 40 AFAB C[C@@H](NCc1ccccc1)C1(C)CC1 37467560 PKWKYSBSQCAZEJ-LLVKDONJSA-N 189.302 2.965 0 40 AFAB CNCc1ccc(CC(C)C)cc1 58519164 SHMOJQNCCOXHIB-UHFFFAOYSA-N 177.291 2.605 0 40 AFAB C=Cc1cnc(NC2CC2)cc1C 72223822 NCADWUMWSPYCFH-UHFFFAOYSA-N 174.247 2.607 0 40 AFAB C(CNCC1CCCC1)CC1CC1 96528624 ADPVOYJADISZNH-UHFFFAOYSA-N 181.323 2.956 0 40 AFAB CCCCn1c(C=O)ccc1CC 226022146 JSEBNVRIGYMMOP-UHFFFAOYSA-N 179.263 2.663 0 40 AFAB CCCCc1ccc(CO)n1CCC 226026496 WNFZZIUPYSYLGR-UHFFFAOYSA-N 195.306 2.733 0 40 AFAB C[C@H](NC1CC1)c1ccc(F)cc1 22150868 NJOWFYKNUVBXGE-QMMMGPOBSA-N 179.238 2.639 0 40 AFAB CC(C)c1ccnc(Cl)c1 32179985 VCQGGRUPKXCGJN-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB in-vitro COc1cccc2sc(S)nc12 34356381 JAZHYBLNLKNZHA-UHFFFAOYSA-N 197.284 2.594 0 40 AFAB Oc1ccc2ccccc2c1F 38234100 UZUCMBNQFISSPB-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB Cc1cccc(Cn2cc(C)cn2)c1 70823849 SXVQUKIWHSRACP-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB CC(C)Oc1cc(N)cc(Cl)c1 72206758 VRMWWESIOQKGQX-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB N[C@H]1CCC(F)(F)c2ccccc21 107270999 WFHLIRLZMYBECO-VIFPVBQESA-N 183.201 2.572 0 40 AFAB CC1(C)CCOc2c(F)cccc21 144677958 FTGFOHYTEZDSSE-UHFFFAOYSA-N 180.222 2.886 0 40 AFAB COc1ccc2c(F)cccc2c1O 221119742 LTKIXOQDXJPHOK-UHFFFAOYSA-N 192.189 2.693 0 40 AFAB in-vitro CCCNCc1ccn(C(C)(C)C)c1 223695465 LIONGMAZSMEVQJ-UHFFFAOYSA-N 194.322 2.743 0 40 AFAB CCCCCNc1nn(CC)cc1C 256053600 SBKWRMTXDCKICU-UHFFFAOYSA-N 195.310 2.814 0 40 AFAB CC1(C)CC[C@H]2CC(=O)O[C@@]2(C)C1 1725758 IXHLYRGVQLLKSG-KWQFWETISA-N 182.263 2.518 0 40 AFAB Cc1cccc2c1C=CC2 2011674 IRAWLGHJHQBREM-UHFFFAOYSA-N 130.190 2.564 0 40 AFAB CCCC[C@@]1(CC)CCC(=O)O1 4028593 KPODJTXDIIOWSY-JTQLQIEISA-N 170.252 2.662 0 40 AFAB biogenic CCOC(=O)c1ccccc1C(C)C 39255992 FXFCAMRVPKSUGZ-UHFFFAOYSA-N 192.258 2.987 0 40 AFAB CC[C@@]12[C@H](C)[C@@H]1C2(C)C 71785540 MWNNOABXDFJZFF-ZXFLCMHBSA-N 124.227 2.689 0 40 AFAB C[C@@H]1C=C[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 113330144 VRLWYYZVFNNMET-RCZSTQMZSA-N 146.233 2.631 0 40 AFAB CC(=O)c1ccc(C(C)(C)C)cn1 165573835 FFDQOLNELGLDQN-UHFFFAOYSA-N 177.247 2.582 0 40 AFAB CC1(C)CC(=O)O[C@@H]1c1ccccc1 238181773 OZKRNTDMXPOOGO-LLVKDONJSA-N 190.242 2.701 0 40 AFAB COC1(OC)CC2(CC(C(C)C)C2)C1 575423453 NKWSXMTXKFUQOK-UHFFFAOYSA-N 198.306 2.822 0 40 AFAB NC1(c2cccc(Cl)c2)CCC1 54468 ZSZAJZSGPJCTML-UHFFFAOYSA-N 181.666 2.678 0 40 AFAB in-vitro CCCC[C@](C)(O)C(C)C 2508044 JIEGVNXCNNWVPH-VIFPVBQESA-N 144.258 2.584 0 40 AFAB CCC(=O)Nc1ccc(SC)cc1 12945600 LOUJHHNEXDURNQ-UHFFFAOYSA-N 195.287 2.757 0 40 AFAB Cc1ccsc1C(=O)c1ccco1 42728654 BRZMZOQWCGWXBJ-UHFFFAOYSA-N 192.239 2.881 0 40 AFAB C[C@H]1C[C@H](CCN)CC(C)(C)C1 43559338 ASRQPIHVICNKCL-UWVGGRQHSA-N 169.312 2.798 0 40 AFAB in-vitro CCCOc1cc(N)cc2occc12 72207431 ZBKVBNYLZGRIPC-UHFFFAOYSA-N 191.230 2.804 0 40 AFAB Clc1cc(Cl)c2ccnn2c1 95642867 UTXPDPIIVRGLFE-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB CCSCc1ccc(OC)cc1 95740278 GTDDGWWHUHHCCG-UHFFFAOYSA-N 182.288 2.948 0 40 AFAB Cc1cccc2c1NC[C@H]1C[C@H]21 258588825 TURGIJXMGPISMG-SCZZXKLOSA-N 159.232 2.524 0 40 AFAB CC(C)CCc1ccccn1 1675431 UHDOWIRKQWDHEC-UHFFFAOYSA-N 149.237 2.670 0 40 AFAB CCCC[C@@H](O)c1ccco1 2043592 STWDQEIZZCPMLA-MRVPVSSYSA-N 154.209 2.503 0 40 AFAB COc1ccc(F)cc1C(F)(F)F 2540329 BVLVRUSRWSPNKM-UHFFFAOYSA-N 194.127 2.853 0 40 AFAB Cc1cc(Cl)ccc1CCC(=O)O 36204129 GHIJTEKYHDYRDB-UHFFFAOYSA-N 198.649 2.666 0 40 AFAB CCN[C@@H]1CCCCCC[C@@H]1OCC 44045634 PKACCBJMYOZDFL-NEPJUHHUSA-N 199.338 2.724 0 40 AFAB CN(C)c1ccc(O)c2ccccc12 45258790 QTXDOZVNRMLLPN-UHFFFAOYSA-N 187.242 2.611 0 40 AFAB CC[C@H]1NCC[C@H]1c1ccc(C)cc1 51954522 KYIWPQXKLVGLKP-QWHCGFSZSA-N 189.302 2.851 0 40 AFAB in-vitro C[C@@H]1CCN[C@@H](C2CCCCC2)C1 70399734 LHIYBHRVQHZZTF-ZYHUDNBSSA-N 181.323 2.955 0 40 AFAB CC(C)(CCN)C1CCCCC1 87937229 JLLZSKFPJBHYRQ-UHFFFAOYSA-N 169.312 2.942 0 40 AFAB CCC[C@H](C)C1CC1 91351499 HDRPKFBKHPJRQK-ZETCQYMHSA-N 112.216 2.833 0 40 AFAB O=C1CCCC[C@H]1Oc1ccccc1 1615732 BKZGSYYAKPEVPE-GFCCVEGCSA-N 190.242 2.577 0 40 AFAB CC[C@@H](C)Nc1ccc(OC)cc1 19772155 DOZUZCUKDUMHHG-SECBINFHSA-N 179.263 2.906 0 40 AFAB Cc1ccc([C@H](C)NCC(C)C)o1 19883090 NBPJMJFCLDMHNN-JTQLQIEISA-N 181.279 2.895 0 40 AFAB C[C@H](N)CCC1CCCCC1 37479273 PGKIYCIVGXRFTD-VIFPVBQESA-N 155.285 2.694 0 40 AFAB in-vitro CC(C)C(=O)c1cc(Cl)ccc1O 41209539 VAACEAMVUSTYDX-UHFFFAOYSA-N 198.649 2.884 0 40 AFAB CC[C@@](C)(O)c1ccc(F)cc1C 55191878 QKBICHTWTUPGGJ-LLVKDONJSA-N 182.238 2.752 0 40 AFAB Oc1ccc(Cl)cc1-c1cnoc1 68675312 OOAQKKSEGKYSFF-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB CCCN[C@@H](C)c1ccn(CC)c1 78405925 PCAGJNCZQHDHDS-JTQLQIEISA-N 180.295 2.569 0 40 AFAB C/C=C\CCC(C)C 80928524 LXBJRNXXTAWCKU-PLNGDYQASA-N 112.216 2.999 0 40 AFAB CC[C@@H](C)CNc1cccnc1C 85712008 ICLVDRLQMHSYGD-SECBINFHSA-N 178.279 2.848 0 40 AFAB CCc1cccc(C[C@@H](O)CC)c1 96543551 GIIYSMFFHWPHJT-LBPRGKRZSA-N 178.275 2.562 0 40 AFAB CC(C)(C)[N@]1C[C@H]1c1ccccc1 2049251871 MVWNEMYDQHKAFY-WCQYABFASA-N 175.275 2.842 0 40 AFAB CCOc1cnc(-c2ccccc2)o1 1404517 RKLBGWCFWWLAOJ-UHFFFAOYSA-N 189.214 2.740 0 40 AFAB CCOC(=O)c1ccc(C(C)C)cc1 1570887 MKVMNGIAVDCPOZ-UHFFFAOYSA-N 192.258 2.987 0 40 AFAB CCC[C@@H](C)[C@H](O)CCC 2508090 YLTHHPQUTLMNIF-RKDXNWHRSA-N 144.258 2.584 0 40 AFAB CN(C)c1ccc(F)cc1Cl 2528591 KZNVGEFGASLIRZ-UHFFFAOYSA-N 173.618 2.545 0 40 AFAB Cc1ccc(OCC(F)(F)F)cc1 2540429 GXIXSGUDPIONGM-UHFFFAOYSA-N 190.164 2.936 0 40 AFAB Fc1ccc(Cl)cc1[C@H]1CCCN1 19271875 QGMCXNROUZRMGQ-SNVBAGLBSA-N 199.656 2.904 0 40 AFAB C(=C/[C@H]1CCCCN1)\c1ccccc1 72207715 PDFABPZBVCFOSC-WTNCMQEWSA-N 187.286 2.842 0 40 AFAB C/C(Br)=C\Br 78239495 JVNZUEVMRPWHLF-NSCUHMNNSA-N 199.873 2.638 0 40 AFAB O=C(O)c1ccc2oc(Cl)cc2c1 95931423 NYJMPXZJLHHNLQ-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB FC(F)(F)c1cccc(C2CC2)n1 118647333 YNUTYWZQYFJGKE-UHFFFAOYSA-N 187.164 2.978 0 40 AFAB C[C@H]1CC[C@@](C)(CC(=O)O)C1(C)C 217715291 DDOCTAPXHLVKHZ-KWQFWETISA-N 184.279 2.924 0 40 AFAB CC[C@H](C)n1c(C)cc(CNC)c1C 223675579 QSNUVXLLKHDQLH-VIFPVBQESA-N 194.322 2.795 0 40 AFAB CCN(CC)C(=O)[C@H]1CCCC[C@H]1C 1733495 FTBXTZIPJSJXQD-MNOVXSKESA-N 197.322 2.681 0 40 AFAB CCCCC[C@@H](C)C(C)=O 1755579 XSWHAOGCTCBDIT-MRVPVSSYSA-N 142.242 2.792 0 40 AFAB C[C@@H]1CCc2ccccc21 2012761 FIPKSKMDTAQBDJ-MRVPVSSYSA-N 132.206 2.736 0 40 AFAB in-vitro N[C@H]1CCC[C@@H](c2ccccc2)C1 3622366 CJRUDCMOPMVAIB-NEPJUHHUSA-N 175.275 2.672 0 40 AFAB in-vitro C/C(=C\Cl)COC(C)(C)C 5104109 GJJLETTWKZFMDD-FNORWQNLSA-N 162.660 2.944 0 40 AFAB CC[C@@H]1CCCCCC1=O 5599118 NAFAJFUPGSGMJP-MRVPVSSYSA-N 140.226 2.546 0 40 AFAB CCC(=O)N[C@H](CC)c1ccccc1 6603841 WOJZOOBUQTUMCT-LLVKDONJSA-N 191.274 2.664 0 40 AFAB CC[C@H]1NCCc2cc(C)ccc21 11597426 FTJWBLHFTAFSNQ-GFCCVEGCSA-N 175.275 2.592 0 40 AFAB CC(C)(CC(=O)O)c1cccs1 20216517 GYQSAQFVAGSXDW-UHFFFAOYSA-N 184.260 2.500 0 40 AFAB in-vitro Cc1ccccc1[C@H](C)NC1CC1 22143826 DPLSJGRTAUARNN-JTQLQIEISA-N 175.275 2.808 0 40 AFAB c1csc(C2CC2)c1 32150619 MDWWPRNUHKMQCT-UHFFFAOYSA-N 124.208 2.626 0 40 AFAB biogenic,in-vitro c1ccc(NCc2cscn2)cc1 40420045 YXLBIUBHGBPFPC-UHFFFAOYSA-N 190.271 2.755 0 40 AFAB in-vitro Cc1ccc(C)c([C@@](C)(O)C2CC2)c1 53303031 ZPIYVIHEWPYPEU-ZDUSSCGKSA-N 190.286 2.921 0 40 AFAB C[C@H]1CC[C@@H](N)c2ccccc21 83255033 HPLRBWQBQGXWTA-GZMMTYOYSA-N 161.248 2.584 0 40 AFAB in-vitro C[C@@H]1CCC=CN1C(=O)OC(C)(C)C 95634881 RDLOVGLKQIICMT-SECBINFHSA-N 197.278 2.920 0 40 AFAB in-vitro CCO[C@H](C[C@@H]1CCCCN1)C(C)C 96530063 UXLPEJGILKKKPK-NWDGAFQWSA-N 199.338 2.580 0 40 AFAB C1CC[C@@]23CCC[C@@H]4[C@H]2[C@]43C1 104281873 OYYRPJVMHQFXKK-DBIOUOCHSA-N 148.249 2.977 0 40 AFAB c1ccc2c(c1)Cc1cccnc1-2 1044335 FWEHZHRUCQRSJP-UHFFFAOYSA-N 167.211 2.653 0 40 AFAB biogenic CCCC[C@H](C)OC(=O)CCC 1684731 LRUMZDICEGQZIB-VIFPVBQESA-N 172.268 2.908 0 40 AFAB C[C@H]1CC(C)(C)O[C@@H](c2ccco2)O1 1696994 SJVWZQYXFRLYQR-WPRPVWTQSA-N 196.246 2.882 0 40 AFAB c1ccc(O[C@@H]2CCCCO2)cc1 2527935 SHRDVLUJLDYXSO-LLVKDONJSA-N 178.231 2.592 0 40 AFAB CCc1cccc2cccnc12 5688613 WSNATRDCOFYLCB-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB in-vitro CC(C)C[C@@H](N)Cc1ccccc1 6883793 RKEOVRRMCWDEBR-GFCCVEGCSA-N 177.291 2.603 0 40 AFAB Cc1nc([C@@H](N)CC(C)C)sc1C 11631842 MSQVPRZBGCMQFY-VIFPVBQESA-N 198.335 2.806 0 40 AFAB CC[C@@H](N)c1ccc(OC)c(Cl)c1 20521886 PMULIJSEULAHHT-SECBINFHSA-N 199.681 2.758 0 40 AFAB Cc1ccccc1C1(CN)CCCC1 33487081 ONPWHWHOOXZUMP-UHFFFAOYSA-N 189.302 2.766 0 40 AFAB Cc1ccc2c(C)c(F)cc(N)c2n1 85399567 KTJFVBIRVLTOPD-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2CC(=O)O 148173984 GMGADCJXOUVOLE-YGOYTEALSA-N 196.290 2.924 0 40 AFAB CC[C@@H](C)n1cnc2ccc(N)cc21 205515842 RZPCQDNXOSCHMX-MRVPVSSYSA-N 189.262 2.590 0 40 AFAB CC[C@H]1c2cc[nH]c2C[C@@H](C)N1CC 223711730 MWRUNZOOURDZSW-SKDRFNHKSA-N 192.306 2.732 0 40 AFAB Cc1cc(NCC(C)C)c(C)cc1N 223779732 LANCWMMSQXVXTK-UHFFFAOYSA-N 192.306 2.954 0 40 AFAB CC[C@H](C)C(=O)Nc1ccc(F)cc1 365371 AWRKHMDZPRHWDN-QMMMGPOBSA-N 195.237 2.810 0 40 AFAB CCC[C@@H](O)c1ccccc1OC 2037112 HQFDIBDPUWTEJY-SNVBAGLBSA-N 180.247 2.529 0 40 AFAB CN1CC=C(c2ccc(F)cc2)CC1 5966266 FYGWJEDFEJZMIC-UHFFFAOYSA-N 191.249 2.545 0 40 AFAB in-vitro CC(C)CC(=O)Nc1ccc(F)cc1 6255673 NKVQJIAMBKBNGF-UHFFFAOYSA-N 195.237 2.810 0 40 AFAB Cc1cccc2cc(O)ccc12 39119957 VVTMLJYBQHRIPC-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB Cc1c(Cl)ccc2ccc(N)nc12 70060490 CBOIWBHSUDFVOM-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB in-vitro CC1(C)CCC[C@H](CC(=O)O)C1 70682685 LLLKNWOMNJNUHV-MRVPVSSYSA-N 170.252 2.678 0 40 AFAB FC(F)c1cnccc1Cl 77012071 BYODZRQACRNCHQ-UHFFFAOYSA-N 163.554 2.673 0 40 AFAB CCCC(=O)c1ccc(O)c(F)c1 88120951 PDDYHQXMLMKGFA-UHFFFAOYSA-N 182.194 2.514 0 40 AFAB Fc1ccccc1OC(F)(F)Cl 95215456 LBNNOHBHBBSZMH-UHFFFAOYSA-N 196.555 2.994 0 40 AFAB CNc1nnc(C2CCCCC2)s1 107366216 JZSAWHHOSNTDRF-UHFFFAOYSA-N 197.307 2.628 0 40 AFAB CCc1ccc([Si](C)(C)C)cc1 195766525 YRSSMKKBTNQBOY-UHFFFAOYSA-N 178.351 2.794 0 40 AFAB Nc1cc2c(Cl)ccc(F)c2cn1 199796196 YJRQAUNYMMVQHH-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB Cc1ccccc1Oc1cnccn1 612856693 UCWSUEYRKCGTFM-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB Nc1cccc2[nH]c3ccccc3c12 5162801 XHGKPMMTTJRQLM-UHFFFAOYSA-N 182.226 2.903 0 40 AFAB Cc1cccc(NC(=S)S)c1 6523096 YPIJYJNKNZDPFQ-UHFFFAOYSA-N 183.301 2.622 0 40 AFAB C[C@@H](CCc1ccccc1)NC1CC1 22212973 AHRICYXVJUOKJQ-NSHDSACASA-N 189.302 2.760 0 40 AFAB N[C@@H]1C[C@H]1c1ccc2ccccc2c1 37381318 FLKVLOCMGKAHPS-QWHCGFSZSA-N 183.254 2.654 0 40 AFAB CC[C@@](C)(O)c1cc(F)ccc1C 55191869 XFPQNZZPWCZQSC-LLVKDONJSA-N 182.238 2.752 0 40 AFAB C=Cc1ccc(SC)nc1C 72224083 FYEFJKQQEQETMB-UHFFFAOYSA-N 165.261 2.755 0 40 AFAB C[C@@](F)(CO)c1ccc(Cl)cc1 96171622 NNTQDTLTLHVVJA-SECBINFHSA-N 188.629 2.517 0 40 AFAB CC(C)CC(=O)NC1CCCCCC1 30625 WJMXBCKKDVMGLD-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB CC(C)CCNC(=O)C1CCCCC1 363464 FHGCUNYXPIYARV-UHFFFAOYSA-N 197.322 2.729 0 40 AFAB Cc1c(C=O)cc(-c2ccccc2)n1C 1612281 UBYNCMCVHOVICB-UHFFFAOYSA-N 199.253 2.813 0 40 AFAB c1ccc2c(c1)CNCc1ccccc1-2 1727821 FHYFQRCUSZETDW-UHFFFAOYSA-N 195.265 2.957 0 40 AFAB in-vitro C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 3845478 IJUHVSZPOHPVLE-XLDPMVHQSA-N 166.264 2.648 0 40 AFAB O=CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1 5190113 NMFWOBQDDWFAAB-GARJFASQSA-N 182.263 2.518 0 40 AFAB CCC(=O)[C@H](C)CC=C(C)C 5818694 WKQWDIFHKYWRTA-SECBINFHSA-N 154.253 2.958 0 40 AFAB Nc1ccc2c(c1)-c1ccccc1-2 15020907 NCIHXLNXNJCGIR-UHFFFAOYSA-N 167.211 2.916 0 40 AFAB Cc1ccc(N2CCCC2=N)cc1 20368441 NVYUVQGRBXCTMX-UHFFFAOYSA-N 174.247 2.572 0 40 AFAB COC(C)(C)CC(C)(C)C 32219668 IKZVAPMTXDXWMX-UHFFFAOYSA-N 144.258 2.848 0 40 AFAB O[C@@H](c1ccccc1Cl)C1CC1 38078429 FGYTUOCVTSDNAK-SNVBAGLBSA-N 182.650 2.783 0 40 AFAB CCNCc1ccc(Cl)c(C)c1 82722050 FBUQNUNXHPDJQF-UHFFFAOYSA-N 183.682 2.758 0 40 AFAB CCCOCc1ccccc1S 95738754 CNZIFKXLCHEDLF-UHFFFAOYSA-N 182.288 2.902 0 40 AFAB Cc1ccc(C[C@H](C)O)cc1Cl 96543471 PCTBNGXPQXZLDK-QMMMGPOBSA-N 184.666 2.572 0 40 AFAB C[C@@H]1CCN[C@H](c2ccccc2)C1 1675458 BZDIWFHRNXDPHC-PWSUYJOCSA-N 175.275 2.747 0 40 AFAB Cc1ccc([C@@]2(C)CCCC(=O)C2)o1 3851997 GPZSNZKTXMOIPH-LBPRGKRZSA-N 192.258 2.989 0 40 AFAB CCCCC[C@H]1OC(=O)C[C@H]1C 4748369 LOQFOBUZYRBURV-RKDXNWHRSA-N 170.252 2.518 0 40 AFAB C[C@@H](c1ccccc1)[C@H]1OC[C@@H](C)O1 4791944 KHLVXMUGPANNQD-SCVCMEIPSA-N 192.258 2.552 0 40 AFAB endogenous,in-man CC(C)n1ccc2ccccc2c1=O 34295560 JOAKYORQSQTACM-UHFFFAOYSA-N 187.242 2.582 0 40 AFAB CCC(=O)c1ccc(SC)nc1C 72224069 JXYXVESYOOCFPU-UHFFFAOYSA-N 195.287 2.705 0 40 AFAB Cc1cc(C)cc(C2([C@H](C)O)CC2)c1 84350465 FLNFGHGKQWSCAT-NSHDSACASA-N 190.286 2.716 0 40 AFAB Cc1cccc(C[C@]2(C)CCCN2)c1 85698603 HCEQMTFYAIBZRY-ZDUSSCGKSA-N 189.302 2.680 0 40 AFAB in-vitro CCc1[nH]c2ccc(N)cc2c1C 212587975 QSZCDRGDAJZSQS-UHFFFAOYSA-N 174.247 2.621 0 40 AFAB Cc1ccc([C@@H]2C[C@H]2[C@H](C)O)cc1C 248380525 QHYNQMYSKHTPDE-DRZSPHRISA-N 190.286 2.788 0 40 AFAB CC[C@H]1C[C@H]2C=C[C@@H]1C2 2534457 QHJIJNGGGLNBNJ-HRDYMLBCSA-N 122.211 2.609 0 40 AFAB C[C@H](Cc1ccc(Cl)cc1)C(=O)O 11976522 DFLJNMPGPGFGBR-SSDOTTSWSA-N 198.649 2.603 0 40 AFAB in-vitro CC[C@H](C)NC1CCC(C)CC1 19881886 AXCSAFQXFKHKLF-YVNMAJEFSA-N 169.312 2.953 0 40 AFAB Cn1cc(C=O)c2ccc(Cl)cc21 58823858 ZPCNJRXHEZRJSU-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB in-vitro Cc1cc(Cl)cc(C)c1C=O 83255448 GRVCMDLDRVEOSY-UHFFFAOYSA-N 168.623 2.769 0 40 AFAB Cc1cncc(OCc2ccccc2)c1 84845398 CLZDHECNCSYQAW-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB in-vitro CC[C@@H](O)Cc1ccc(C)cc1C 96543505 NTGFUMAXQPKGPW-GFCCVEGCSA-N 178.275 2.617 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)C(=N)C2 100746440 KCIBGEFMLVXSJL-GMSGAONNSA-N 151.253 2.852 0 40 AFAB FC(F)(F)c1ccnc(C2CC2)c1 118673910 PEUDEOKYEBTHIE-UHFFFAOYSA-N 187.164 2.978 0 40 AFAB C=C[Si](C)(C)[Si](C)(C)C=C 195753879 LQUHUUJEEHDUMZ-UHFFFAOYSA-N 170.404 2.932 0 40 AFAB C/C=C/C[Si](C)(C)C 195801289 JARYEVBSCNFXFN-AATRIKPKSA-N 128.291 2.901 0 40 AFAB CCCNCc1cccn1[C@H](C)CC 223689393 FNSWHMRUOJCFEH-LLVKDONJSA-N 194.322 2.959 0 40 AFAB CC(C)C[C@@H]1CC[C@H]2C[C@H]2C1=O 242495548 GJILVNXKPNVFRZ-LPEHRKFASA-N 166.264 2.648 0 40 AFAB COc1ccc(Cl)c2cnccc12 307384983 JPKITGFGPZTPLF-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB c1c[nH]c2ccc3ccnc3c2c1 1857524535 NJBMMMJOXRZENQ-UHFFFAOYSA-N 168.199 2.716 0 40 AFAB CO[C@H]1CCC[C@@H]2CCCCC(=O)[C@@H]21 1303488 DIARQWOFHWSOPI-ZMLRMANQSA-N 196.290 2.561 0 40 AFAB CCOC(=O)/C(C)=C\c1ccccc1 4782998 NPEIPXJIYYHTMY-KTKRTIGZSA-N 190.242 2.653 0 40 AFAB C[C@@H]1C(=O)CC[C@@H]1c1ccccc1 39248822 UXTDNGANGCBAHL-ONGXEEELSA-N 174.243 2.769 0 40 AFAB biogenic CC(C)c1ccc([C@@H]2C[C@H]2CN)cc1 41204800 BJPYJVXUECKPKO-STQMWFEESA-N 189.302 2.872 0 40 AFAB CCCOc1cc(Cl)ccc1N 51608993 HERDRFHRMYRQOE-UHFFFAOYSA-N 185.654 2.711 0 40 AFAB CC(C)CCN[C@@H]1CCCSC1 61571041 POTARSDVLPDECC-SNVBAGLBSA-N 187.352 2.518 0 40 AFAB CC(C)C(=O)c1cccc(N(C)C)c1 75854519 AVMNXCNHJAMCJA-UHFFFAOYSA-N 191.274 2.591 0 40 AFAB Cc1cc(C)c(C(C)(C)O)cc1C 83138380 PHPIDZRMIHTQET-UHFFFAOYSA-N 178.275 2.839 0 40 AFAB Oc1ccc2oc(=S)sc2c1 498952 GXVGNYDHRJRRRL-UHFFFAOYSA-N 184.241 2.929 0 40 AFAB CC/C=C/CC[C@@]1(C)CCC(=O)O1 5447650 NIKDJTTZUYNCMM-ZWNMCFTASA-N 182.263 2.829 0 40 AFAB endogenous,in-man Cc1c[nH]nc1-c1ccc(F)cc1 12444889 DSDCWXOENGTWKJ-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB COc1c(C)cccc1CNC(C)C 76635885 ARSIYGDHLHPUEB-UHFFFAOYSA-N 193.290 2.502 0 40 AFAB CCCc1ccc(C[C@H](O)CC)cc1 96543528 WTLHITWCSDKELB-CYBMUJFWSA-N 192.302 2.953 0 40 AFAB C1=CC[C@H]2N[C@H](C1)Cc1ccccc12 100485363 JJVLKZUAZXOJSY-DGCLKSJQSA-N 185.270 2.592 0 40 AFAB CC(C)CCN[C@H]1C[C@H]2CC[C@H]1C2 101616886 SOLFNSRZTNLKGY-SRVKXCTJSA-N 181.323 2.811 0 40 AFAB CC[C@@H](C)Oc1cccc(C(=O)O)c1 523144 IAQNJTPPIHLAJV-MRVPVSSYSA-N 194.230 2.562 0 40 AFAB in-vitro CC(C)N[C@@H](C)Cc1ccccc1 1671503 PJXXJRMRHFYMEY-NSHDSACASA-N 177.291 2.616 0 40 AFAB O=C(O)c1ccc(CC2CCC2)cc1 1697824 ABJNZQLPTZVNCG-UHFFFAOYSA-N 190.242 2.727 0 40 AFAB CCCC/C=C/COCC 1765555 CVJJHGYFUQBSCH-BQYQJAHWSA-N 142.242 2.769 0 40 AFAB CCSc1ccc(C=O)cc1 2244213 LPRKZLUVZOFDDT-UHFFFAOYSA-N 166.245 2.611 0 40 AFAB in-vitro CC[C@H](C)C(=O)NC1CCC(C)CC1 32895764 DMCWNCAIKLMAMC-YVNMAJEFSA-N 197.322 2.727 0 40 AFAB CC(C)c1nn(C(C)(C)C)cc1C=O 36894352 MPPCXNRZUVYJII-UHFFFAOYSA-N 194.278 2.574 0 40 AFAB in-vitro CC[C@H](C)Oc1ccc(N)cc1C 37715597 CHOTWILILQVKLU-VIFPVBQESA-N 179.263 2.755 0 40 AFAB CC[C@](C)(O)c1ccc(C)s1 39284546 SCKMOSNGKXPFOP-VIFPVBQESA-N 170.277 2.674 0 40 AFAB CC[C@@H](C)n1cc(Cl)c(C)n1 47474203 ZPDISLLVWJCCPD-ZCFIWIBFSA-N 172.659 2.816 0 40 AFAB CCCSc1ccc(CCO)cc1 83223982 OFERCZHKFNYUSX-UHFFFAOYSA-N 196.315 2.724 0 40 AFAB COc1ccc2c(c1)OCCC2(C)C 141774557 ARCLGOHQIXNBRP-UHFFFAOYSA-N 192.258 2.755 0 40 AFAB Fc1cnc(C(F)F)c2[nH]ccc12 575629475 YUEWDKPZUUFRHH-UHFFFAOYSA-N 186.136 2.640 0 40 AFAB C[C@H]1CCCN(C(=O)CC(C)(C)C)C1 5675943 RZIHYGLXGZVMEK-JTQLQIEISA-N 197.322 2.681 0 40 AFAB C1=CC[C@@H]2Cc3ccccc3[C@H](C1)N2 26496128 JJVLKZUAZXOJSY-YPMHNXCESA-N 185.270 2.592 0 40 AFAB CC1(C)CC[C@H](CN)c2ccccc21 37246293 LBWVCDBPNUUOKM-SNVBAGLBSA-N 189.302 2.800 0 40 AFAB in-vitro CC(C)Oc1ccc2[nH]ccc2c1 39089918 VKHXUUUFVWIWHH-UHFFFAOYSA-N 175.231 2.955 0 40 AFAB in-vitro O=Cc1ccnc(-c2ccccc2)c1 41202255 RJHPGQZMGVLXLA-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB CCc1ccc([C@H](N)C(C)(C)C)o1 51726674 AZMLQBSONUOIRS-JTQLQIEISA-N 181.279 2.888 0 40 AFAB in-vitro CC(=O)C1C[C@H](C)C[C@@H](C)C1 59555608 BYAGTDRBAUXTFK-HTQZYQBOSA-N 154.253 2.648 0 40 AFAB in-vitro Cc1ccc(C2([C@H](C)O)CC2)cc1C 84350484 UWHVZJLOYNRZRG-NSHDSACASA-N 190.286 2.716 0 40 AFAB CCSCc1ccccc1OC 95740296 XBQLXTJJSPIMOD-UHFFFAOYSA-N 182.288 2.948 0 40 AFAB C[C@H]1CCO[C@@](C)(c2ccccc2)O1 1677981 IEMPCBXAXIHJBR-CMPLNLGQSA-N 192.258 2.685 0 40 AFAB CC1C[C@H]2C=CC=C[C@@H]2C1 2576935 OFOCZIMZTDPSCP-NXEZZACHSA-N 134.222 2.775 0 40 AFAB CC1(C)CCOc2ccccc21 5369292 IZOJLZIGCQKKKH-UHFFFAOYSA-N 162.232 2.747 0 40 AFAB in-vitro CC(=S)Nc1ccc(C)cc1 5781283 RTCFUGQNYGWPQI-UHFFFAOYSA-N 165.261 2.754 0 40 AFAB CC[C@H](C)CC(=O)c1ccccn1 34079523 WVHFATGEYVXGFN-VIFPVBQESA-N 177.247 2.701 0 40 AFAB Cc1ccc([C@H](O)C(C)(C)C)o1 78210642 BSFBBLKTFNJLHN-VIFPVBQESA-N 168.236 2.668 0 40 AFAB CCCN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101569257 SCTWEZAIVUKRDW-RHYQMDGZSA-N 181.323 2.811 0 40 AFAB CCCOCC(F)(F)C(F)(F)F 145113648 KPDYLXYAZRZIRF-UHFFFAOYSA-N 192.127 2.611 0 40 AFAB Cc1cc(C#N)cc(C2CC2)c1 205169369 SJKUZADVUHRHFU-UHFFFAOYSA-N 157.216 2.744 0 40 AFAB CCC[C@@H](C)[C@H](O)[C@@H](C)CC 4582342 MWWSGOVAPIIIAZ-IVZWLZJFSA-N 158.285 2.830 0 40 AFAB O=Cc1c(Cl)ccc(Cl)c1O 6091744 JQZDVFAQNRLCDC-UHFFFAOYSA-N 191.013 2.512 0 40 AFAB in-vitro CCCNc1ccccc1C 19965100 YDBNUPQHXUKNCV-UHFFFAOYSA-N 149.237 2.817 0 40 AFAB Cc1ccc(C(C)C)c2c1C(=O)CO2 35652512 OLGAVOVVLNUVGC-UHFFFAOYSA-N 190.242 2.694 0 40 AFAB in-vitro c1cncc([C@@H]2CCCS2)c1 39378138 UNDZTSGXNXEERW-VIFPVBQESA-N 165.261 2.650 0 40 AFAB Cc1cc(C(=O)CC(C)C)ccc1O 41205869 KDSZUDODQQARLW-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB Fc1cnc(Cl)c(C(F)F)c1 77012137 ULNUGNMCGLNOJU-UHFFFAOYSA-N 181.544 2.812 0 40 AFAB C=Cc1ccc(OCCOCC)cc1 113975618 VMOQKKFBYIBJOJ-UHFFFAOYSA-N 192.258 2.745 0 40 AFAB COc1ccc2c(C(C)=O)coc2c1 199546862 OIVAPJRTLOGNIN-UHFFFAOYSA-N 190.198 2.644 0 40 AFAB CCC1(C)COC(C)(CC)OC1 1670821 ZIYOROTUBPAKEM-UHFFFAOYSA-N 172.268 2.576 0 40 AFAB C[C@@]1(c2ccccc2)CCCC1=O 5542206 TYRYXIDSYINSHM-LBPRGKRZSA-N 174.243 2.697 0 40 AFAB O=Cc1cc(Oc2ccccc2)co1 16124500 DDQUEXYWZTWDSY-UHFFFAOYSA-N 188.182 2.884 0 40 AFAB COc1ccc2c(c1)[C@H]1C=C[C@@H]3[C@H]1[C@H]23 45027949 JXGLXMDIQUFANU-DNIRFERGSA-N 184.238 2.692 0 40 AFAB Cn1cc(-c2cccc(Cl)c2)cn1 49806971 JBAGTYKIRAHDNB-UHFFFAOYSA-N 192.649 2.741 0 40 AFAB Clc1ccc2c(c1)C1(CC1)CN2 82874020 MKOPQNQNAIPLBB-UHFFFAOYSA-N 179.650 2.797 0 40 AFAB in-vitro COC(=O)C12CCC(C)(CC1)C2(C)C 85385079 IIIDOKKZJZKGHV-UHFFFAOYSA-N 196.290 2.766 0 40 AFAB CCC[C@H](C)C(=O)OC1CCCC1 2046611 YSXXNSALBPRZJO-VIFPVBQESA-N 184.279 2.908 0 40 AFAB CCCCCCNC(=O)CC(C)C 2741651 PZJQRNSSYCNVMU-UHFFFAOYSA-N 185.311 2.729 0 40 AFAB O=Cc1ccccc1Oc1ccccn1 12370411 QCKZHTQRJYCZTD-UHFFFAOYSA-N 199.209 2.686 0 40 AFAB in-vitro COc1ccc(N[C@@H](C)C2CC2)cc1 19964773 RUKUPEYUUFJAQX-VIFPVBQESA-N 191.274 2.906 0 40 AFAB in-vitro Cc1cc(N)c(S)cc1Cl 20156628 NHJYWMUBKUTSHY-UHFFFAOYSA-N 173.668 2.519 0 40 AFAB Cc1cc(CNc2ccccc2)no1 41042015 MPQKIPBBVBWSON-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB CC(C)CC[C@@H]1CCC[C@@H]1N 42397759 RXSOQOARVNFVCY-UWVGGRQHSA-N 155.285 2.550 0 40 AFAB in-vitro COc1cc(C(C)=O)ccc1Cl 43501978 CMUQMDVLLMKOCT-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB COc1cc(C=O)cc2ccccc12 71256841 RJNSXRAUGCVFET-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB in-vitro CCC(=O)c1ccc(=S)[nH]c1C 72224823 WDMDTJPMIMYLQD-UHFFFAOYSA-N 181.260 2.645 0 40 AFAB Fc1cccc(OC(F)(F)Cl)c1 95215400 BNHBSZXFFSTVHU-UHFFFAOYSA-N 196.555 2.994 0 40 AFAB Fc1cc(Cl)cc(Cl)n1 95642664 HUHVCIAJJUKTBP-UHFFFAOYSA-N 165.982 2.528 0 40 AFAB Cc1cc(F)c2c(c1)CCCC2=O 104683162 QHUZTVWNEHROOY-UHFFFAOYSA-N 178.206 2.653 0 40 AFAB COc1ccc(F)c(C2CC2)c1 141327717 RRLIYJKAHWBUMP-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CCCNCC/C=C\[Si](C)(C)C 195759971 DMDPIJGZDXLRGJ-YFHOEESVSA-N 185.387 2.810 0 40 AFAB CC(C)CCN[C@H]1CSC1(C)C 388401781 OROAUWSEVHWFEY-VIFPVBQESA-N 187.352 2.516 0 40 AFAB CCCC(=O)c1cc(C)ccc1OC 1587639 NHNNRGOVWALZLQ-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB Oc1ccccc1[C@@H]1C=CCC1 2044190 JQMOEVZWJDFKPQ-SECBINFHSA-N 160.216 2.826 0 40 AFAB in-vitro CC(=O)Cc1ccc(F)cc1Cl 2529233 CDQMKCMBGINRCD-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB in-vitro Fc1cc(-c2ccccc2)ccn1 2599008 UYHXGZQKNRDPOJ-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB NCc1ccc2[nH]c3ccccc3c2c1 11919881 AYZJZUJDZLZKJJ-UHFFFAOYSA-N 196.253 2.780 0 40 AFAB CCCC[C@@H](/C=C\C(=O)O)CC 17146955 RTSYTZNKRVDRRT-FUOZMLNRSA-N 170.252 2.844 0 40 AFAB CC(C)CC[C@@H]1CCCC1=O 42397230 ABCLHVMFOGJNHO-VIFPVBQESA-N 154.253 2.792 0 40 AFAB in-vitro CC(=O)Cc1ccc(Cl)c(F)c1 43502049 AVOZTHDJRWIFLQ-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB CC(=O)n1ccc2cc(Cl)ccc21 60293690 UZHWVCKHIFRENH-UHFFFAOYSA-N 193.633 2.955 0 40 AFAB Cc1ccc(Cl)c2ccc(N)nc12 70060474 NCQGFQLOKHMATQ-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB in-vitro CNC/C=C/c1ccccc1Cl 70452949 NSROHINIDJTANY-GQCTYLIASA-N 181.666 2.573 0 40 AFAB COc1cc(N)c(C2CC2)cc1Cl 91692416 GDGQODDLOUWOLH-UHFFFAOYSA-N 197.665 2.808 0 40 AFAB CCCCN1CCC[Si](C)(C)C1 195784176 NADWJEWMSWVHOQ-UHFFFAOYSA-N 185.387 2.740 0 40 AFAB CCCCO[C@H]1CN[C@@H](CC(C)C)C1 217854521 UQWIEWOONIHIMB-NWDGAFQWSA-N 199.338 2.580 0 40 AFAB CCOP(OCC)N(CC)CC 1445004 UHRWQVZMGFDNCG-UHFFFAOYSA-N 193.227 2.628 0 40 AFAB CCC1CCC(OC)CC1 1589906 JJQATHGVYIUCJQ-UHFFFAOYSA-N 142.242 2.602 0 40 AFAB CCC[C@@H](NC)c1cccc(OC)c1 11757542 WOXOJXOOAPGDFC-GFCCVEGCSA-N 193.290 2.756 0 40 AFAB Cc1cc(N)c(O)c(C(C)(C)C)c1 13517682 QUFHKFVBPSAABK-UHFFFAOYSA-N 179.263 2.580 0 40 AFAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20391910 SFWUCJIFNPFGPA-PPKCKEKNSA-N 195.693 2.791 0 40 AFAB C[C@H]1CC(=O)c2[nH]c3ccccc3c2C1 32158161 AAXIFVWYYPKXLW-MRVPVSSYSA-N 199.253 2.933 0 40 AFAB O=C(O)C/C=C/c1ccc(Cl)cc1 34407854 BKRAWOAKGFMKKB-OWOJBTEDSA-N 196.633 2.828 0 40 AFAB Fc1ccccc1C=C1CCNCC1 34577083 CLQAHYGMZOBBEN-UHFFFAOYSA-N 191.249 2.593 0 40 AFAB in-vitro CCCC(=O)c1ccc(Cl)nc1 38540296 KOJXAYDVESWDSW-UHFFFAOYSA-N 183.638 2.718 0 40 AFAB Cc1ccc([C@H](O)c2ccco2)cc1 39074856 OJTBXENRSPEFAL-LBPRGKRZSA-N 188.226 2.670 0 40 AFAB CC(C)CC[C@@H](N)c1ccncc1 53817149 KNPSAXQUMSPFKT-LLVKDONJSA-N 178.279 2.518 0 40 AFAB Cc1ccc(F)c(C)c1F 64219770 LAUYJJNZYZBNHB-UHFFFAOYSA-N 142.148 2.582 0 40 AFAB Cc1cc(Cl)nc([C@@H]2C[C@H]2C)n1 83806162 QMYBLLKRHDDYKB-IYSWYEEDSA-N 182.654 2.562 0 40 AFAB CCCCn1c(CC)ccc1C(=O)O 226022183 BQXFJDWFKVCWKE-UHFFFAOYSA-N 195.262 2.549 0 40 AFAB C1=C[C@H](c2ccccn2)CCC1 39273681 FKSFVJLLSHTOTH-JTQLQIEISA-N 159.232 2.905 0 40 AFAB CCC[C@@H](CCCNCC1CC1)OC 85396322 HDMQEWFDBDKDPR-LBPRGKRZSA-N 199.338 2.581 0 40 AFAB Cc1cc(Cl)nc2ccc(O)cc12 242731 QXJYCJKEMJEVDS-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB biogenic,in-vitro CCC(C(=O)O)(C(C)C)C(C)C 1599873 NEUDVMDTBHSZIW-UHFFFAOYSA-N 172.268 2.779 0 40 AFAB CCSc1ccc([C@@H](C)N)cc1 3705656 JPVWEKHGATUZRP-MRVPVSSYSA-N 181.304 2.818 0 40 AFAB in-vitro COC1=C[C@H](C)C=C(C)C1 6030561 YRQQMIOKCMMHGW-SSDOTTSWSA-N 138.210 2.503 0 40 AFAB Cc1ccc([C@H]2CCC[C@H]2O)cc1 15440764 NCTLUXMEQFNRRT-VXGBXAGGSA-N 176.259 2.623 0 40 AFAB in-vitro CCC[C@H](N)c1ccc(F)cc1F 19968994 UYWOZTJRNLKMSP-JTQLQIEISA-N 185.217 2.765 0 40 AFAB Cc1cccc2c1[C@@H](C)CC2=O 19972457 VQXQBKMPSGEDSW-QMMMGPOBSA-N 160.216 2.685 0 40 AFAB CC(C)(C)c1coc(=S)[nH]1 34204088 QPLZPSQXPYQKQT-UHFFFAOYSA-N 157.238 2.635 0 40 AFAB O=C(c1cccc(F)c1)c1ccco1 43606569 VLMSHMFXSNFQNF-UHFFFAOYSA-N 190.173 2.650 0 40 AFAB Cc1ccc([C@@H](N)C(C)(C)C)o1 43609719 CLVKAYCRRLIBPY-SECBINFHSA-N 167.252 2.634 0 40 AFAB in-vitro [C-]#[N+]c1cc(C(=O)OC)ccc1Cl 95697934 CLBCJFDAXHTAIV-UHFFFAOYSA-N 195.605 2.677 0 40 AFAB CCCc1ccc(CO)n1[C@H](C)CC 226025827 SSCAIDXTNSETEP-SNVBAGLBSA-N 195.306 2.904 0 40 AFAB CCCCCCn1ccc(=N)cc1 1835643 OFPNKGMYFSJLJY-UHFFFAOYSA-N 178.279 2.548 0 40 AFAB in-vitro COc1ccc([C@H](C)NC(C)C)cc1 19880607 WJYKDBLLSUSAFI-JTQLQIEISA-N 193.290 2.754 0 40 AFAB CCOc1ccc2c(c1)C(=O)CCC2 24627700 PDHVCMOQYAHUDV-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB c1ccc(CSc2ncc[nH]2)cc1 26017339 NPBMCLWRSOFTTI-UHFFFAOYSA-N 190.271 2.702 0 40 AFAB CCc1c[nH]c2ccc(OC)cc12 39234508 WBXDOYUGTWZQBA-UHFFFAOYSA-N 175.231 2.739 0 40 AFAB in-vitro CCc1ccc2c(c1)C[C@@H](C)N2 71484182 KZFPDVZRMYOTFD-MRVPVSSYSA-N 161.248 2.606 0 40 AFAB O=Cc1cc2ccnc(Cl)c2s1 82384743 OWWNHPARTURJSQ-UHFFFAOYSA-N 197.646 2.762 0 40 AFAB CC1(C)CN[C@@H](c2ccccc2F)C1 83982752 UZFSTGXKPLMSAE-LLVKDONJSA-N 193.265 2.886 0 40 AFAB [C-]#[N+]c1cccc(F)c1C 104395545 CRCLWPWCMHVFBN-UHFFFAOYSA-N 135.141 2.685 0 40 AFAB C[Si](C)(C)CCCCC(=O)O 196462172 WRMAKVNBECKFTK-UHFFFAOYSA-N 174.316 2.580 0 40 AFAB FC12CC(c3ccccc3)(C1)C2 196814384 HZBPOTSEYGBZNW-UHFFFAOYSA-N 162.207 2.830 0 40 AFAB Cc1cc(C)nc(-c2ccccc2)n1 1677601 TVNUWBFICZWTRU-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB in-vitro CC1(C)COCO[C@H]1c1ccccc1 2045257 WKVXXRRUIGEJIO-NSHDSACASA-N 192.258 2.758 0 40 AFAB CN1Cc2cccc3cccc1c23 5544981 VSPPWSSMMOWKRN-UHFFFAOYSA-N 169.227 2.790 0 40 AFAB C/C(=C\C(=O)O)c1ccc(Cl)cc1 11628506 SINDTVUVNPIJMY-VOTSOKGWSA-N 196.633 2.828 0 40 AFAB in-vitro O=C(c1cccs1)C1CCC1 19725781 ATAIVUFFYNDNOH-UHFFFAOYSA-N 166.245 2.731 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccc(C)cc1 20392244 RSRIUYJBNCLNQB-VXGBXAGGSA-N 174.243 2.688 0 40 AFAB CC(C)Cc1ccccc1C(=O)O 34252972 PSHADDQTSCEAHY-UHFFFAOYSA-N 178.231 2.583 0 40 AFAB in-vitro Cc1ccc(OC(F)F)cc1F 47203285 HHWDRGPYPWQOAX-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB [C-]#[N+]c1ccc(F)cc1C 95698092 YPNBKNIHVMGHKS-UHFFFAOYSA-N 135.141 2.685 0 40 AFAB CCCCCC1(CO)CC(C)C1 96509201 ZLDQORKWNCNXCJ-UHFFFAOYSA-N 170.296 2.975 0 40 AFAB Cc1cc2ncn(C(C)C)c2cc1N 223768619 QURMXHUHTOPSPI-UHFFFAOYSA-N 189.262 2.508 0 40 AFAB O=Cc1ccc2ccsc2c1F 1083813022 STLABWSKULXCOS-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CC/C=C(/CCC)[C@H](CC)C(N)=O 1710310 UTKNHQWQZYLCNM-RNKPRXRFSA-N 183.295 2.634 0 40 AFAB O=Cc1cc(F)c(F)c(Cl)c1F 2540201 FNOTUPISSVMOCU-UHFFFAOYSA-N 194.539 2.570 0 40 AFAB C/C(=C\CO)CCCC(C)C 5373336 JNAWJUOCXKIHHG-JXMROGBWSA-N 156.269 2.751 0 40 AFAB CSc1ccc(N)cc1Cl 5734592 AIUFATMGALKMOI-UHFFFAOYSA-N 173.668 2.644 0 40 AFAB Cc1ccc(CC[C@@H](C)N)cc1C 11631305 XVUOZHIHDIGBCL-LLVKDONJSA-N 177.291 2.583 0 40 AFAB CC(C)Nc1cc(F)cc(F)c1 19961926 ZVFZFRTUBQVOOW-UHFFFAOYSA-N 171.190 2.785 0 40 AFAB Cc1c(N)cccc1COC(C)C 35649417 VQKDSCWMZCIEGA-UHFFFAOYSA-N 179.263 2.502 0 40 AFAB in-vitro FC(F)=C(Cl)Cl 56960511 QDGONURINHVBEW-UHFFFAOYSA-N 132.924 2.530 0 40 AFAB in-vitro CCCN[C@@H](C)c1ccn(CCC)c1 78405936 KTLJXEWRFYKSPD-NSHDSACASA-N 194.322 2.959 0 40 AFAB CCC(=O)c1sccc1Cl 87620924 XMICKSYLNWDKFF-UHFFFAOYSA-N 174.652 2.994 0 40 AFAB C[C@@H](O[C@@H]1CCOC1)c1ccccc1 1223445735 PYYKEKLHDMGRCV-ZYHUDNBSSA-N 192.258 2.553 0 40 AFAB Cc1ccc2sccc(=O)c2c1 1595571 SBFJYNRHUCIGGY-UHFFFAOYSA-N 176.240 2.570 0 40 AFAB CC[C@@H](C)[C@H]1CCCC[C@@H]1O 4404281 HSTMKGFYRGMMOF-BBBLOLIVSA-N 156.269 2.584 0 40 AFAB CC(C)n1c(Cl)nc2c1CCC2 22126205 LYQKPUMCZIRZAR-UHFFFAOYSA-N 184.670 2.606 0 40 AFAB COc1ccc(C)c2c1N[C@@H](C)CC2 34273609 XRZAVVBRBHHNIA-VIFPVBQESA-N 191.274 2.750 0 40 AFAB CC(C)CC(=O)c1ccc(Cl)nc1 38325248 POWLWWZQIRBBMB-UHFFFAOYSA-N 197.665 2.964 0 40 AFAB C/C(=C/C(=O)O)c1cccc(Cl)c1 72274727 AXCCQHVRLZOUFS-ALCCZGGFSA-N 196.633 2.828 0 40 AFAB CC[C@](C)(O)c1cccc(F)c1C 95739086 KEEQGYZFCJEOMD-NSHDSACASA-N 182.238 2.752 0 40 AFAB CN[C@@H](C)Cc1ccc2ccoc2c1 299817280 QLAAURQYEAEHBO-VIFPVBQESA-N 189.258 2.583 0 40 AFAB in-vitro Cc1nc(-c2ccccc2)oc1C 157913 WPEBMUGUTWAODF-UHFFFAOYSA-N 173.215 2.958 0 40 AFAB COc1cc(C)c(CN)cc1C(C)C 4988680 JDSBHCQIHKTZAE-UHFFFAOYSA-N 193.290 2.586 0 40 AFAB COc1ccc(C)cc1C(=O)C(C)C 11631533 QYXJGKYQKAGAGM-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB O=Cc1cc(-c2ccco2)cs1 22200606 JYZQWAZIYRNWDV-UHFFFAOYSA-N 178.212 2.821 0 40 AFAB CCC(=O)[C@H](C)OCc1ccccc1 34122739 DEOOBELFQJXOAE-JTQLQIEISA-N 192.258 2.571 0 40 AFAB c1ccc(C2C[C@@H]3CC[C@H](C2)N3)cc1 34416253 ORRDHOXURKUQRK-YHWZYXNKSA-N 187.286 2.685 0 40 AFAB C=C(C)C(=O)OC1(C)CCCCC1 35874435 LBHPSYROQDMVBS-UHFFFAOYSA-N 182.263 2.829 0 40 AFAB CCC[C@H](O)Cc1ccc(F)cc1 37465045 HXPYQHZJUCHIEH-NSHDSACASA-N 182.238 2.529 0 40 AFAB CCCCNc1cccc(Cl)n1 42783847 USTUJGHQNNYOPE-UHFFFAOYSA-N 184.670 2.947 0 40 AFAB C=Cc1cnc(NC2CC2)c(C)c1 72222778 ZYDBUNOLWNXEMM-UHFFFAOYSA-N 174.247 2.607 0 40 AFAB CCC[C@@H](CC)CC(=O)OCC 82025305 IZJZWBNWUOYBQI-SECBINFHSA-N 172.268 2.766 0 40 AFAB C1=C(c2ccc3[nH]ccc3c2)CCNC1 95401404 UGMBIAPMJXMUOS-UHFFFAOYSA-N 198.269 2.545 0 40 AFAB CCN(CC)Cc1ccc(S)cc1 95739503 QUIBAGYBGLIRMF-UHFFFAOYSA-N 195.331 2.817 0 40 AFAB CC1=NCc2ccccc2-n2cccc21 95882592 IMIGFKYHOUWABP-UHFFFAOYSA-N 196.253 2.800 0 40 AFAB C[C@@H]1C=CCCC=CC1 103598152 WEPNHFXHEPXGAL-VIFPVBQESA-N 122.211 2.919 0 40 AFAB C=C[Si](C)(C)C(F)(F)F 169806168 FHHHXDQAWOUGAT-UHFFFAOYSA-N 154.207 2.522 0 40 AFAB Nc1ccc2c(c1)N[C@H]1CCCC[C@@H]21 4053766 YSMROCLUYGLMMJ-ONGXEEELSA-N 188.274 2.721 0 40 AFAB CCc1ccnc2ccccc12 5317330 UOYJBGYNFMPCLV-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB Cc1nc([C@H](N)CC(C)C)sc1C 11631841 MSQVPRZBGCMQFY-SECBINFHSA-N 198.335 2.806 0 40 AFAB CCCCOc1ccc(N)cc1F 14630618 SVSPYOUPPXEKHB-UHFFFAOYSA-N 183.226 2.587 0 40 AFAB O=Cc1cccc(CF)c1Cl 26893311 UQKSEFCLIROKPO-UHFFFAOYSA-N 172.586 2.622 0 40 AFAB C(=C1C[C@@H]2CC[C@H](C1)N2)c1ccccc1 34536863 LZHJEBPHIGCFLD-OKILXGFUSA-N 199.297 2.984 0 40 AFAB O=C(O)CCCC1=CCC=CC1 36040064 BOZRMZJATHZERH-UHFFFAOYSA-N 166.220 2.518 0 40 AFAB Cc1cccc(Cl)c1/C=C/C(=O)O 44214438 BOVCNVUONZTPHO-AATRIKPKSA-N 196.633 2.746 0 40 AFAB CCC(=O)c1c[nH]c2ccc(F)cc12 82643966 AVVRXTPWHZFEMD-UHFFFAOYSA-N 191.205 2.900 0 40 AFAB CCOCc1ccn(C2CCCC2)n1 408715539 VWOTZADQCLFBOQ-UHFFFAOYSA-N 194.278 2.535 0 40 AFAB CC[C@@H](C(C)=O)c1ccccc1 1675693 PJRUAOVJGCVPRC-NSHDSACASA-N 162.232 2.769 0 40 AFAB O=CO[C@@H]1CC[C@H]2CCCC[C@@H]2C1 20231281 NMFWOBQDDWFAAB-GMTAPVOTSA-N 182.263 2.518 0 40 AFAB Fc1cc(Cl)cc2c1NCCC2 22220099 OTRGXRAFVCFUKS-UHFFFAOYSA-N 185.629 2.837 0 40 AFAB in-vitro Cc1sc(Cl)nc1Cl 34121753 MBSOPCRNBFTLRD-UHFFFAOYSA-N 168.048 2.758 0 40 AFAB CC(C)CNCCc1cccc(F)c1 35137839 ZKVZLRDKYCLTLY-UHFFFAOYSA-N 195.281 2.614 0 40 AFAB CC[C@@H](O)Cc1ccc(SC)cc1 96543533 JOKBEOOMSPYKQF-SNVBAGLBSA-N 196.315 2.722 0 40 AFAB CCC[C@@H](NN)c1ccc(Cl)cc1 104555182 BDCGFZQEGNBSMK-SNVBAGLBSA-N 198.697 2.645 0 40 AFAB CCCc1ccc(C=O)n1CCC 226025660 SLRJSAHWXNQWMB-UHFFFAOYSA-N 179.263 2.663 0 40 AFAB Clc1ccc(CC2COC2)cc1 257197524 CATMWGFYCHHTOB-UHFFFAOYSA-N 182.650 2.529 0 40 AFAB CCCC[C@H](CC)[C@H]1OC[C@@H](C)O1 2296280 LCLAMHROTUWUDE-VWYCJHECSA-N 186.295 2.964 0 40 AFAB Cc1cc(C(C)(C)C)ccc1N 5419638 ZPWRNXCIWFCXOL-UHFFFAOYSA-N 163.264 2.875 0 40 AFAB CC[C@H](C)Oc1ccc(C)cc1N 8702567 INFPQODUDMQSIF-VIFPVBQESA-N 179.263 2.755 0 40 AFAB C[C@@H]1OC([C@H]2CC=CC[C@H]2C)O[C@@H]1C 17968931 AEMZSGRPWDUTSD-IKQSSVLVSA-N 196.290 2.739 0 40 AFAB CC(C)c1cccnc1Cl 21981926 NHVJMRHABPVQTR-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB CC(C)NCc1cc2c(s1)CCC2 34977700 JKFCRVIOFJIOFI-UHFFFAOYSA-N 195.331 2.735 0 40 AFAB in-vitro C[C@@H]1C[C@@H]1[C@H](N)c1ccc(Cl)cc1 36960414 PAVGZCOWAYRQDC-PPKCKEKNSA-N 195.693 2.996 0 40 AFAB in-vitro c1ccc(CN(C2CC2)C2CC2)cc1 38996314 NMQCJEFVOVIFAZ-UHFFFAOYSA-N 187.286 2.813 0 40 AFAB CC(C)c1ccc([C@H]2C[C@H]2CN)cc1 41204802 BJPYJVXUECKPKO-QWHCGFSZSA-N 189.302 2.872 0 40 AFAB CCCCCNCCC1CC1 83893911 BSTLFVVBZJVYFF-UHFFFAOYSA-N 155.285 2.566 0 40 AFAB c1cnc2nc3c(cc2c1)CCCCC3 2298032724 HEVBNUPYWLJPGT-UHFFFAOYSA-N 198.269 2.899 0 40 AFAB CCc1ccc([C@H]2C[C@H]2[C@@H](C)N)cc1 20392069 MRLDOPQNZJDFKE-JIMOISOXSA-N 189.302 2.700 0 40 AFAB Cc1cccc(C2=CC[C@H](C)O2)n1 25628553 WQQQFMPSTRBUJT-VIFPVBQESA-N 175.231 2.540 0 40 AFAB COc1cccc(NCC2CC2)c1 37118325 ZCIWSGVBCQUUIO-UHFFFAOYSA-N 177.247 2.517 0 40 AFAB COc1cc(C(C)=O)ccc1SC 47843735 QZQBQPARTIDLKX-UHFFFAOYSA-N 196.271 2.620 0 40 AFAB in-vitro Cc1nc2cc(Cl)ccc2cc1N 62864172 PDPBCUUKKWKRJZ-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB Cc1[nH]c(=S)ccc1C1=NCCC1 72218361 ZGAQDHMXXKTXNE-UHFFFAOYSA-N 192.287 2.636 0 40 AFAB CCOc1ccc(C=O)c(C)c1C 83224831 MZMCAAMUAGMBPT-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB CN(N=O)[C@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 104332009 MSNSSDDNCMTVLF-ATZCPNFKSA-N 196.294 2.814 0 40 AFAB COC(=O)c1c(C)cc(C)c(C)c1C 391263 UCZUPHWCIYGNEN-UHFFFAOYSA-N 192.258 2.707 0 40 AFAB COC(=O)CCC1CCCCC1 405256 PPALFHZGSIENQB-UHFFFAOYSA-N 170.252 2.520 0 40 AFAB CCCC(=O)OCC(CC)CC 1570871 ORLMWYKVMXNKNJ-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB O[C@]1(c2ccccc2)C[C@H]2CC[C@@H]1C2 4776057 UDDFVZBWCXTBMR-UHTWSYAYSA-N 188.270 2.694 0 40 AFAB S=C1Nc2cccc3cccc1c23 16431695 NJYOCLXLQBLONC-UHFFFAOYSA-N 185.251 2.941 0 40 AFAB in-vitro CC(C)(C)c1cc(C=O)ccc1O 33605323 IBZZAKITZYDOFP-UHFFFAOYSA-N 178.231 2.502 0 40 AFAB in-vitro CC(=O)c1ccccc1-c1cccnc1 34501443 ATYHPHFCJWYNKH-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB O[C@H](c1ccccc1)C1CCC1 36156200 GDYSMSKNJQTILD-LLVKDONJSA-N 162.232 2.520 0 40 AFAB CCCOc1ccc(C)cc1C=O 42784138 YOAUQDGNXSAHFU-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB in-vitro CC1(C)CC(N)(c2ccc(F)cc2)C1 83162173 ZUFFJVXTPQBZKG-UHFFFAOYSA-N 193.265 2.800 0 40 AFAB CCOc1cccc([C@](C)(O)CC)c1 86336365 GXGPPQZIJQMVPE-GFCCVEGCSA-N 194.274 2.703 0 40 AFAB CC1CCC(C2(C(=O)O)CC2)CC1 86350524 HCVYTABCUKRCMR-UHFFFAOYSA-N 182.263 2.678 0 40 AFAB in-vitro CCCOCc1ccnn1[C@H](C)CC 408717139 WEEYXAKIHVLXHP-SNVBAGLBSA-N 196.294 2.781 0 40 AFAB CCSCN1CCCC[C@@H]1C 1569377 FOLYMGUTOVTXIG-VIFPVBQESA-N 173.325 2.571 0 40 AFAB CCCC1OCC(C)(CC)CO1 1677044 UDOYPLMIPMFLPO-UHFFFAOYSA-N 172.268 2.576 0 40 AFAB O[C@]12CCCCC[C@H]1c1ccccc12 3847723 JMTSXWGSSWFYNM-WCQYABFASA-N 188.270 2.936 0 40 AFAB CCc1c(C)[nH]c(C2=NCCC2)c1C 4934513 HSDSNAURNKPBEI-UHFFFAOYSA-N 190.290 2.777 0 40 AFAB CC[C@H](C)NCc1ccccc1OC 5907942 MRINNIJISAVYPH-JTQLQIEISA-N 193.290 2.583 0 40 AFAB C[C@@H]1OC([C@@H]2CC=CC[C@H]2C)O[C@@H]1C 18083767 AEMZSGRPWDUTSD-OZRWLHRGSA-N 196.290 2.739 0 40 AFAB Cc1ccc2c(c1C)NCCC2 19257092 SYJAPAYHPAVPTL-UHFFFAOYSA-N 161.248 2.662 0 40 AFAB in-vitro CC(C)(C)[C@H](N)c1ccc(F)cc1 19414890 ZUCBPXHMAQFYAI-SNVBAGLBSA-N 181.254 2.872 0 40 AFAB CCCCN[C@@H]1CCC[C@@H](C)C1 19906935 KFJUEEKIJVBZSQ-GHMZBOCLSA-N 169.312 2.955 0 40 AFAB CCc1cccc2c1NCCC2 19948191 HCKTXASHYLOGNI-UHFFFAOYSA-N 161.248 2.607 0 40 AFAB in-vitro CC[C@@H](C)CNCc1ccc(F)cc1 20090618 JMMNOCIRZDAMNU-SNVBAGLBSA-N 195.281 2.961 0 40 AFAB COc1cc(C=O)cc2cc(C)oc12 20439415 YEZZSHDIEXQERY-UHFFFAOYSA-N 190.198 2.562 0 40 AFAB Cc1ccc2[nH]c(Cl)nc2c1C 40448073 DPZKIQWKLGXXOG-UHFFFAOYSA-N 180.638 2.833 0 40 AFAB FC(F)=Cc1ccccc1 113894665 DPYJMQGTOTVJBV-UHFFFAOYSA-N 140.132 2.924 0 40 AFAB CSc1cccc2cccnc12 76924 MDHLUPGPSGUEAV-UHFFFAOYSA-N 175.256 2.957 0 40 AFAB CC(C)CC(=O)N(C(C)C)C(C)C 1664946 BNRSAEYWOMJASQ-UHFFFAOYSA-N 185.311 2.678 0 40 AFAB Cc1ccc(O)c(CC(C)C)c1 1718033 NPBNVKJNVQMMJH-UHFFFAOYSA-N 164.248 2.899 0 40 AFAB CC1([C@](C)(O)c2ccc(F)cc2)CC1 1855208 FLIITYURLNJSDL-GFCCVEGCSA-N 194.249 2.833 0 40 AFAB C[C@@H]1C=CCC(C)(C)C1 2041693 CBERVMGFVLWZSU-MRVPVSSYSA-N 124.227 2.999 0 40 AFAB c1cc2c(cc1C1CC1)CCN2 16947894 OZIXNQAUFGDMAO-UHFFFAOYSA-N 159.232 2.532 0 40 AFAB c1ccc(SCc2ccco2)nc1 21999692 OHOGVXWSBBDZNK-UHFFFAOYSA-N 191.255 2.967 0 40 AFAB CC(C)C[C@H]1CCCC[C@H]1O 22017951 IKYSUHQDDSDEHS-NXEZZACHSA-N 156.269 2.584 0 40 AFAB COc1ccc(C)cc1CNC(C)C 35161722 GBEGEYXJQZRDBM-UHFFFAOYSA-N 193.290 2.502 0 40 AFAB O=C(O)[C@H]1CC[C@H](c2ccccc2)C1 43019512 IWOLSKRVZNXDNU-QWRGUYRKSA-N 190.242 2.655 0 40 AFAB in-vivo C[C@](O)(C1CCCCC1)C(F)(F)F 43367987 UEJCTEPGOAHZNT-QMMMGPOBSA-N 196.212 2.880 0 40 AFAB in-vitro CCCCn1cc(Cl)c(C)n1 47474207 IIUIBKGDDQNHNE-UHFFFAOYSA-N 172.659 2.645 0 40 AFAB CC[C@](C)(O)c1ccc(F)c(F)c1 55236773 FDQDQHUUDPWTIP-JTQLQIEISA-N 186.201 2.582 0 40 AFAB CCCc1cc2ccncc2[nH]1 82046683 SRJPRDXEMAXPIR-UHFFFAOYSA-N 160.220 2.515 0 40 AFAB CC[C@](C)(O)c1cc(C)cc(F)c1 86336359 OSJOLBBFFKSHNR-NSHDSACASA-N 182.238 2.752 0 40 AFAB CCc1ccccc1C(=O)C1CC1 95934022 VTIRXONSPGSLQR-UHFFFAOYSA-N 174.243 2.842 0 40 AFAB Cc1ccc(Oc2nccs2)cn1 306302478 GTZOCMGVRJTZCA-UHFFFAOYSA-N 192.243 2.639 0 40 AFAB O=C1Nc2c(ccc3ccccc23)CO1 953104665 STNQJLFMMIBYRZ-UHFFFAOYSA-N 199.209 2.902 0 40 AFAB Fc1ccc(CC(F)F)cc1 1726696 YWIMZPAIBVLBRU-UHFFFAOYSA-N 160.138 2.633 0 40 AFAB CC(C)[C@H]1ON1[C@@H](C)c1ccccc1 8665579 ANHGNQVTXYRZKT-LQNXFFKNSA-N 191.274 2.977 0 40 AFAB Cc1cc2ccc(Cl)cc2nc1N 32099230 GWRWXQOAVXYNBJ-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB Clc1cccc(Cn2ccnc2)c1 35143438 DARGVYVMURXBSO-UHFFFAOYSA-N 192.649 2.585 0 40 AFAB in-vivo CS[C@@H](C)C(=O)c1ccccc1 38064029 AVUUKRQVJGLPCY-QMMMGPOBSA-N 180.272 2.621 0 40 AFAB CC(=O)C1CCCCCCC1 39279503 FBBXZQMJESHCJN-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB Fc1ccccc1-c1nnc(Cl)o1 71507754 SUFHELDARXEYKB-UHFFFAOYSA-N 198.584 2.529 0 40 AFAB Cc1ncc(Cl)c2cc[nH]c12 91692721 YNYMGYDEMOWCTD-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro Cc1cc(F)cc(C2([C@@H](C)O)CC2)c1 95739180 QIYYDZCZPGNESS-SECBINFHSA-N 194.249 2.547 0 40 AFAB Cc1cc(C[C@H](C)O)cc(C)c1Cl 96543473 JEBVSYGANGFVRA-VIFPVBQESA-N 198.693 2.880 0 40 AFAB CC(C)(C)c1noc2c(O)cccc12 228936346 NYJUJUGRNJZJCX-UHFFFAOYSA-N 191.230 2.831 0 40 AFAB C[C@@H]1C[C@H](c2ccccc2)CCN1 1662171 IVPJZROSRBWYLS-ZYHUDNBSSA-N 175.275 2.542 0 40 AFAB in-vitro Cn1cccc1-c1ccc(F)cc1 16382582 BQJKVELGMOGHQA-UHFFFAOYSA-N 175.206 2.831 0 40 AFAB Clc1cccnc1N1CCCCC1 19872639 HBZRFSOKNDDLKR-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB Fc1ccc(CC2=NCCC2)cc1 34195003 UWUCQSWOBYQGOX-UHFFFAOYSA-N 177.222 2.603 0 40 AFAB CCCOc1ccc(C(C)=O)cc1C 36193828 VYQPKDKZEXROQP-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB CC(C)COc1ccc(F)cc1C=O 37234172 FABCOSNWTBXZOY-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CCc1nc(Cl)c2ccsc2n1 50790767 PKCDEKLEICRQKQ-UHFFFAOYSA-N 198.678 2.907 0 40 AFAB in-vitro Cc1cc2ccccc2cc1C(=O)O 71256662 JFBYGMUJXBUWEO-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB CCOC(=O)c1cn(C(C)C)cc1C 72207387 YDXGLQITXGIWTG-UHFFFAOYSA-N 195.262 2.554 0 40 AFAB CCN1CCC[C@H]1c1ncccc1C 72211124 QSYLOIFKXQIZDU-NSHDSACASA-N 190.290 2.547 0 40 AFAB CCOc1cc(SC)ccc1F 95731970 ZFWMQSSUMKZDGM-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB Nc1cc(Cl)nc2c(F)cccc12 96509617 SYFPPYXCHUGVPL-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB CC(=O)Oc1cc2cscc2s1 98181514 MSNSBRVDFLGBBB-UHFFFAOYSA-N 198.268 2.888 0 40 AFAB COc1c(C(C)=O)oc2ccccc12 108300737 XUAUQPAYLRQEDA-UHFFFAOYSA-N 190.198 2.644 0 40 AFAB Cc1ccc(C=O)c(F)c1Cl 261506872 BUZRMBBSQGZCSA-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB CC[C@@H](C)n1nccc1COC(C)C 408716056 IKJVVIVQKHIFMT-SNVBAGLBSA-N 196.294 2.779 0 40 AFAB Cc1[nH]c2nc3ccccc3nc2c1C 5535734 KWDVBMMQSUVHFN-UHFFFAOYSA-N 197.241 2.728 0 40 AFAB CCCCCCC(=O)c1ncco1 43210509 HOONPSQWBIMKBQ-UHFFFAOYSA-N 181.235 2.828 0 40 AFAB Cc1cccc(C(C)C)c1CCN 57936076 VTMLVTKBTQWWJN-UHFFFAOYSA-N 177.291 2.620 0 40 AFAB CCCc1ccc(C(=O)O)n1C(C)C 226026009 KQKXCKRUGGAOEQ-UHFFFAOYSA-N 195.262 2.720 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)C(=N)C2 1462963 KCIBGEFMLVXSJL-XCBNKYQSSA-N 151.253 2.852 0 40 AFAB C/C=C/[C@@H]1OCC(C)(C)[C@H](C(C)C)O1 4804266 XYVOPPDFTDZQRJ-JNQBIPAQSA-N 198.306 2.986 0 40 AFAB Cc1ccc([C@H](C)CC(=O)O)cc1C 11628745 AQGQWHNCURARHT-SNVBAGLBSA-N 192.258 2.882 0 40 AFAB C[C@H]1CC[C@@H](C)N1c1cccc(N)c1 17957878 CCTWMWFUXDCJOQ-AOOOYVTPSA-N 190.290 2.646 0 40 AFAB FC(F)Oc1ccc2c(c1)CCCN2 22222784 DZDFJYGJGKTWJD-UHFFFAOYSA-N 199.200 2.646 0 40 AFAB in-vitro Cc1ccc(C2(CN)CCCC2)cc1 26509775 JUCYBRQAAJWKOU-UHFFFAOYSA-N 189.302 2.766 0 40 AFAB CCC[C@@H](NC)c1ccc(OC)cc1 35465606 UZLOSARPDOEUSI-GFCCVEGCSA-N 193.290 2.756 0 40 AFAB CCSCC(=O)c1ccc(C)cc1 37353176 IKEWLQMEMQSQKF-UHFFFAOYSA-N 194.299 2.931 0 40 AFAB O[C@H]1CCC[C@H]1c1ccc(Cl)cc1 53751746 ARYRPLFQFILOCQ-QWRGUYRKSA-N 196.677 2.968 0 40 AFAB Cc1n[nH]c(-c2ccccc2)c1F 73641042 YYLBXMWNENARGT-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB CC(C)SC(=O)C[Si](C)(C)C 195780672 WDCFCLZHKCMNMB-UHFFFAOYSA-N 190.384 2.993 0 40 AFAB CCCCO[C@H]1CN[C@H](CCCC)C1 217854107 QSJQWJAOPJHBAZ-VXGBXAGGSA-N 199.338 2.724 0 40 AFAB CC(=O)[C@@H]1[C@H](C)C=C[C@@H](C)[C@H]1C 253484927 KRJMZDJKKHPQDI-TURQNECASA-N 166.264 2.670 0 40 AFAB CCC[C@@H](C(=O)O)C1CCCC1 2579158 IDBPUJMARBNOJE-SECBINFHSA-N 170.252 2.678 0 40 AFAB C[C@H]1CCCCN1CC(C)(C)C 5521583 LJSAUTVFLKRYFD-JTQLQIEISA-N 169.312 2.907 0 40 AFAB CC(C)CN[C@@H]1CCCC[C@@H]1C 19945071 UZNFSPGJZQGVEN-WDEREUQCSA-N 169.312 2.811 0 40 AFAB CCCCCOc1ccc(C)nc1 34104084 XFHXHNNICBBNIZ-UHFFFAOYSA-N 179.263 2.959 0 40 AFAB Cc1ccccc1[C@](C)(O)C(C)C 37379254 XHVSVUWFUMWTDV-GFCCVEGCSA-N 178.275 2.859 0 40 AFAB Cc1occc1CNC1CCCC1 37927328 ZWRGDIUFHWCUBY-UHFFFAOYSA-N 179.263 2.620 0 40 AFAB C[C@]1(c2ccccc2Cl)C[C@@H]1CN 54588187 XCUQIMVMGDBDQB-KCJUWKMLSA-N 195.693 2.576 0 40 AFAB N[C@H]1CC[C@@H](c2cccc(Cl)c2)C1 57489831 SQVBYSXOQRNRRS-KOLCDFICSA-N 195.693 2.935 0 40 AFAB C[C@H]1C=C[C@H]2[C@@H](C1)C2(C)C 59587245 LGNSZMLHOYDATP-XHNCKOQMSA-N 136.238 2.855 0 40 AFAB biogenic,in-man Cc1ccc(C2([C@@H](C)O)CC2)c(C)c1 84350470 JWKZMPYQQCWTBV-LLVKDONJSA-N 190.286 2.716 0 40 AFAB Brc1ncccc1C1CC1 91363987 JISKHOYTVQBMNW-UHFFFAOYSA-N 198.063 2.722 0 40 AFAB in-vitro CCc1nc(N)c(Cl)cc1Cl 98175515 QOZBCVVYIZYLHX-UHFFFAOYSA-N 191.061 2.533 0 40 AFAB CCc1cc(C(=O)OC)ccc1Cl 238315038 KXEJPESKOWTTGG-UHFFFAOYSA-N 198.649 2.689 0 40 AFAB Cc1c(C)n(C#N)c2ccccc12 3847678 KARKKGZHLYRKGA-UHFFFAOYSA-N 170.215 2.587 0 40 AFAB C/C=C\C=C\COC(=O)CC(C)C 5217997 REOXEEUZRQJYKG-SCFJQAPRSA-N 182.263 2.708 0 40 AFAB CCCc1ccc([C@H](C)O)cc1 12506473 AWOFDBUEQBAWBO-VIFPVBQESA-N 164.248 2.692 0 40 AFAB biogenic Fc1ccc(NCC(F)F)cc1 37755779 UVMQQUKVORNOLY-UHFFFAOYSA-N 175.153 2.503 0 40 AFAB in-vitro Cc1ccc(C(C)C)c(N)c1 84731467 IBDUWDDUJSWRTJ-UHFFFAOYSA-N 149.237 2.701 0 40 AFAB CC[C@@H](N)c1ccc(C)cc1F 95664150 NHPJJYXBJGTVAD-SNVBAGLBSA-N 167.227 2.544 0 40 AFAB Clc1cccc2c1CCCN=C2 96511320 APSZRAGEOJIHJB-UHFFFAOYSA-N 179.650 2.705 0 40 AFAB CC[C@H]1CC[C@H](CC)C1OC(C)=O 1758472 IJPBRBVDYZFVMV-UWVGGRQHSA-N 184.279 2.764 0 40 AFAB C[C@H]1CCO[C@H]([C@@H]2CC=CC[C@@H]2C)O1 4430204 VORKUBWUYLEKDS-YFKTTZPYSA-N 196.290 2.740 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1ccc(C)c(C)c1 37169392 GZPAKFKHSHIYPE-OLZOCXBDSA-N 188.270 2.996 0 40 AFAB Cc1cc(C)cc([C@](C)(O)C2CC2)c1 37745900 JSKAZCPGMPJVFX-CYBMUJFWSA-N 190.286 2.921 0 40 AFAB Cc1cc(-c2cccc(N)c2)ccn1 39642859 JJMANWUWPISFCM-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Cc1cc(-c2cccnc2)ccc1O 47216211 LQUMUKAFOCBTCT-UHFFFAOYSA-N 185.226 2.763 0 40 AFAB NC1(c2ccc(F)c(F)c2)CCCC1 55236916 WEXPDCSNYAXYSG-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB c1ccc2c(c1)CCC[C@@H]2[C@H]1CO1 59296227 SRFHPPKLAORVBB-NWDGAFQWSA-N 174.243 2.505 0 40 AFAB CCSc1ccnc(Cl)c1 71790736 AIUVTUGAHRYKMX-UHFFFAOYSA-N 173.668 2.847 0 40 AFAB in-vitro Cc1cccc(CC2CC(CO)C2)c1 96511771 CMDQARZPQSLAAK-UHFFFAOYSA-N 190.286 2.556 0 40 AFAB COc1ccc(C2CC2)c(C)c1 145014432 OEVKXMJABZXLMB-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB C[C@H](N)[C@H]1C[C@H]1c1ccc(Cl)cc1 245229272 SFWUCJIFNPFGPA-XROYCOCOSA-N 195.693 2.791 0 40 AFAB Cc1c[nH]c2cncc(Cl)c12 953047221 GQGCDLUKJBGRSN-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB OCc1ccc2ccsc2c1F 1083812558 RZZGUADMPGLPSX-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB C[C@H](N)Cc1csc2ccccc12 4234992 NJJBOBSLFFUELD-QMMMGPOBSA-N 191.299 2.791 0 40 AFAB CC(C)(C)[S@@](=O)c1ccccc1 5354955 AZUKVBVKGMKZIL-GFCCVEGCSA-N 182.288 2.593 0 40 AFAB Cc1c(Cl)ccc2c1C(=O)CCO2 6470004 NRTDHDVHEJDDGL-UHFFFAOYSA-N 196.633 2.614 0 40 AFAB CCCCC/C=C\CC(=O)OC 14614421 MTDCXFZGUVZRSQ-FPLPWBNLSA-N 170.252 2.686 0 40 AFAB endogenous,in-man CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C(=O)O 17314225 MNVSUVYRIVXDBK-UTLUCORTSA-N 184.279 2.779 0 40 AFAB CCCc1ccc(C[C@@H](O)CC)cc1 96543529 WTLHITWCSDKELB-ZDUSSCGKSA-N 192.302 2.953 0 40 AFAB Clc1ccc2c(c1)SCCNC2 224647040 RNSZLGAQSSTYNB-UHFFFAOYSA-N 199.706 2.535 0 40 AFAB CCCn1c(C=O)ccc1CC(C)C 226022721 CIWUOYLAZCFEMB-UHFFFAOYSA-N 193.290 2.909 0 40 AFAB CC(=O)Nc1ccccc1C(C)C 128965 PTHQJQDKJOVFRD-UHFFFAOYSA-N 177.247 2.768 0 40 AFAB CCOC(=O)[C@H]1CC2CCC1(C)CC2 158423 QMPMSSFZWHKIOC-SQLBVSGCSA-N 196.290 2.766 0 40 AFAB CC(C)(C)CC(=O)NC1CCCCC1 1593121 QKFUDYIYOWGUJJ-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB CCC(=O)OCc1ccc(Cl)cc1 1597437 RFUPQAPIXZXSRH-UHFFFAOYSA-N 198.649 2.793 0 40 AFAB C[C@@H]1N=C(c2ccccc2)S[C@H]1C 1638435 DQSPCLCGGPBWGP-IUCAKERBSA-N 191.299 2.957 0 40 AFAB Cc1ccc2c(C)c(C=O)oc2c1 4137041 RCAUZJGALLIUPL-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB in-vitro CN(N=O)[C@]1(C)[C@H]2CC[C@H](C2)C1(C)C 4429292 MSNSSDDNCMTVLF-WCABBAIRSA-N 196.294 2.814 0 40 AFAB Cc1cccc(C)c1Cc1cnc[nH]1 5116309 WWEDEECRSOOIGH-UHFFFAOYSA-N 186.258 2.617 0 40 AFAB CC(=O)NC(C)(C)[C@H]1CC=C(C)CC1 5757647 VEJCRBUNIYKDTJ-NSHDSACASA-N 195.306 2.648 0 40 AFAB CCCNC[C@@H](C)c1ccccc1 10474789 JANKNXRKIYMMTB-LLVKDONJSA-N 177.291 2.790 0 40 AFAB NCC1(c2cccc3ccccc23)CC1 11848923 QQDSRHJHSWYOND-UHFFFAOYSA-N 197.281 2.830 0 40 AFAB CC[C@H](Cc1ccccc1C)C(=O)O 11976715 LZQXCZAMTDDSRO-SNVBAGLBSA-N 192.258 2.648 0 40 AFAB CC(C)N[C@@H](C)c1ccc(F)cc1 19880579 AGHIBRJHSPTBHT-VIFPVBQESA-N 181.254 2.885 0 40 AFAB Cc1ccc(NC(=O)C(C)C)cc1F 40160604 BDYBPZLXZHYHOZ-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB Nc1ccc(-c2cccs2)cc1N 40977399 XWTMGMKBRLLEFX-UHFFFAOYSA-N 190.271 2.580 0 40 AFAB in-vivo Cc1cccnc1NCc1ccco1 48329932 NTCOWCSTMBBCLJ-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB N#C[C@H]1Cc2ccc(Cl)cc21 59496059 OSUBMAGRXFFKRG-SSDOTTSWSA-N 163.607 2.503 0 40 AFAB CCCCC[C@H](N)c1cccc(C)n1 82451522 ZOEXBWGTQWIVJN-NSHDSACASA-N 192.306 2.970 0 40 AFAB CN1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 102980826 UXLXGUFVIVPRHL-ZIAGYGMSSA-N 199.297 2.937 0 40 AFAB O=C(c1cccnc1Cl)C1CCC1 238523255 LAOAVFAAJSLSRO-UHFFFAOYSA-N 195.649 2.718 0 40 AFAB C[C@@H]1CC[C@@H]1CNc1cccnc1 256052814 OUKZCGFBHHGXPQ-NXEZZACHSA-N 176.263 2.540 0 40 AFAB CCOCCNc1ccc(Cl)cc1 35098001 XEVKJXJSSYZHAB-UHFFFAOYSA-N 199.681 2.788 0 40 AFAB CCCOc1ccc(C=O)cc1C 42784108 HTNVOKBPQBSBAK-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB in-vitro CC(C)(C)c1cccc(C(N)=S)c1 44959995 VRVYIIASIHOGIN-UHFFFAOYSA-N 193.315 2.618 0 40 AFAB CCNc1noc2cccc(Cl)c12 72209008 ODGVCHORYKAFLY-UHFFFAOYSA-N 196.637 2.913 0 40 AFAB c1ccc(NC2=NCCCC2)cc1 83823517 ZMODINMNEGHYBW-UHFFFAOYSA-N 174.247 2.681 0 40 AFAB CC(C)[C@@H]1CCC(=O)C[C@H]1C 84685720 IBFKCSXNSLCITI-SCZZXKLOSA-N 154.253 2.648 0 40 AFAB in-vitro CCC[C@H](C)Nc1cccnc1C 85711992 XBTGQKCMYYSDKU-VIFPVBQESA-N 178.279 2.991 0 40 AFAB C1=C[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@H]2CSC[C@@H]12 101045785 ZTXBUXQLGMIXBD-IXAFYFBPSA-N 190.311 2.584 0 40 AFAB CC[C@@H](C)c1ccc(C(=O)O)cc1 3848662 ZRWYTSGILDBAGH-MRVPVSSYSA-N 178.231 2.898 0 40 AFAB in-vitro C[C@@H](N)Cc1ccc2ccccc2c1 19406570 UPQSZFKXKRKCGZ-SNVBAGLBSA-N 185.270 2.730 0 40 AFAB in-vivo CC(=O)CCc1ccc(Cl)s1 37408489 JIIAJJTWXULCBX-UHFFFAOYSA-N 188.679 2.923 0 40 AFAB in-vitro Cc1cc(C=O)ccc1OCC(C)C 66153016 RXQVPDAMMYZELP-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB C[C@H]1CC[C@]2(C)C=C[C@H]12 71785517 UBSPRHXDBYWHEW-DJLDLDEBSA-N 122.211 2.609 0 40 AFAB CCCCC[C@H](CC)C(=O)O 2027357 DYWSVUBJGFTOQC-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB endogenous,in-man C(=C\c1ccccn1)\c1cccnc1 4707417 AUXDIUGCNUFQEM-SREVYHEPSA-N 182.226 2.647 0 40 AFAB CCC[C@@H](O)c1ccc(F)c(C)c1 32007586 GIAOFAAPHGUVJZ-LLVKDONJSA-N 182.238 2.968 0 40 AFAB CC(C)(C)C[C@H]1CCNC1(C)C 61840741 WTIFCFRONUHSOF-SECBINFHSA-N 169.312 2.811 0 40 AFAB O=Cc1cccc(CC(F)(F)F)c1 78240679 OSUXZCYXCQPRGJ-UHFFFAOYSA-N 188.148 2.604 0 40 AFAB Cc1cc2c(cc1C)C(=O)[C@@H](C)C2 95080155 BQJNORNRCBKRFK-VIFPVBQESA-N 174.243 2.678 0 40 AFAB CC[C@H](C)OCc1ccccc1C=O 95738655 WMGOUXKPAZXKPY-JTQLQIEISA-N 192.258 2.814 0 40 AFAB CCOc1cc(F)ccc1SC 95739519 SAGDLZSWJGJLPR-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB C[C@H]1CCCN(Cc2ccccc2)C1 2380555 VUEWBPBFUKIDKK-LBPRGKRZSA-N 189.302 2.919 0 40 AFAB Oc1c(F)ccc2ccccc12 4290580 WHWCIQOXYOFFLF-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB CC(=O)OC[C@H]1CC[C@@H](C)C[C@H]1C 4811360 KLSKYUJILONZTN-FXPVBKGRSA-N 184.279 2.622 0 40 AFAB Cc1noc(N)c1C1=CCCCC1 20281857 HSGVZNCMBXGDTD-UHFFFAOYSA-N 178.235 2.523 0 40 AFAB C[C@@H]1CNCc2c1oc1ccccc21 23379259 XIQGIXNRHOALAD-MRVPVSSYSA-N 187.242 2.640 0 40 AFAB CC1=N[C@H](C)S[C@@H](C)S1 31544989 NFYXFXOCHNOCMZ-UJURSFKZSA-N 161.295 2.577 0 40 AFAB Oc1cccc2sc(Cl)nc12 33605975 SVGBAVVCBYGVCS-UHFFFAOYSA-N 185.635 2.655 0 40 AFAB Cc1ccc(-n2cnc(Cl)c2)cc1 69949507 AETLORMCOCDTGB-UHFFFAOYSA-N 192.649 2.834 0 40 AFAB CCC1CCC([C@@H](F)C(=O)O)CC1 88157259 LKOYUWFQIZCOSG-AMDVSUOASA-N 188.242 2.626 0 40 AFAB C[C@@H]1CCCc2nc3ccccc3n21 95923946 AMCBRADDCJHOSL-SECBINFHSA-N 186.258 2.934 0 40 AFAB CC[C@H](O)Cc1cccc(SC)c1 96543560 DBCHBKICZHROLW-JTQLQIEISA-N 196.315 2.722 0 40 AFAB c1ccc2c(c1)C1[C@H]3C4C5[C@@H]3C2[C@H]5[C@H]14 101037052 PJIJKJXUQDQYDW-SAWORDTHSA-N 180.250 2.619 0 40 AFAB O=C(Cc1ccccc1)c1cccnc1 2571462 GVEQCFMNUYFHOE-UHFFFAOYSA-N 197.237 2.507 0 40 AFAB in-vitro O[C@]12CCCC[C@@H]1c1ccccc12 3847726 RINGNMPHLXPJRL-NEPJUHHUSA-N 174.243 2.545 0 40 AFAB COc1c(O)ccc2ccccc12 34599298 LVQCQPJRMITAJV-UHFFFAOYSA-N 174.199 2.554 0 40 AFAB in-vitro CCC[C@@H]1NCCc2ccccc21 34604329 LECSIQWALUVWLW-LBPRGKRZSA-N 175.275 2.674 0 40 AFAB in-vitro OCc1cc(Cl)sc1Cl 44198821 WNXPLXBJUGEXTG-UHFFFAOYSA-N 183.059 2.547 0 40 AFAB in-vitro N[C@@H]1C[C@H]1c1ccc(-c2ccccc2)o1 70452772 VXIIERWQBZOAOW-GHMZBOCLSA-N 199.253 2.761 0 40 AFAB CCN1CCC[C@H]1c1cnccc1C 72211390 SKPCHTWRDBMVAZ-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB C/C=C(/CC)C(C)C 79030787 DSTFDBMUTNIZGD-YVMONPNESA-N 112.216 2.999 0 40 AFAB [C-]#[N+]c1cccc(Br)c1 95698337 LUQVPCLLSIQPHU-UHFFFAOYSA-N 182.020 3.000 0 40 AFAB Cc1nc2c(Cl)cc(N)cc2s1 96916956 NVDLLJFWQWNDPT-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB Oc1ccc(Cl)c(F)c1Cl 138933008 XJVONDCVBSAKPU-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB CCCCNCc1ccn(C(C)C)c1 223692086 LBEXCBIKVOLLRS-UHFFFAOYSA-N 194.322 2.959 0 40 AFAB NC[C@H](CC1CC1)c1cccs1 225741653 VUAXMMNBZQQPDA-VIFPVBQESA-N 181.304 2.591 0 40 AFAB C/C=C\Cc1ccccc1O 8580485 VOYINLLVQMIKBT-IHWYPQMZSA-N 148.205 2.511 0 40 AFAB CC(C)(C)[C@H]1NCCc2ccccc21 11597127 KJJVKIWQGWVWPC-LBPRGKRZSA-N 189.302 2.920 0 40 AFAB C[C@H]1CCCc2ncccc21 20972179 IVYOJVOUKFQVHZ-QMMMGPOBSA-N 147.221 2.521 0 40 AFAB Cc1nc2[nH]ccc2cc1Cl 42689423 KPLGQZRPWPKTCV-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro Cc1noc(-c2cccc3[nH]ccc23)n1 45894841 LVHZBXWZAMXNPW-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB CC(C)(C)C1CCC2(CC1)C[C@H]2N 52126201 BMQFRGPVEGCAHK-SQLBVSGCSA-N 181.323 2.940 0 40 AFAB CC[C@](C)(O)c1cccc(C)c1C 53328340 FJLIJSVMLDLFQI-LBPRGKRZSA-N 178.275 2.921 0 40 AFAB Clc1ncccc1C1=NCCCC1 72211510 OSEGSYNSBTYDGU-UHFFFAOYSA-N 194.665 2.708 0 40 AFAB Fc1cc2ccncc2cc1F 95643110 IZGNVOVLUDJCIM-UHFFFAOYSA-N 165.142 2.513 0 40 AFAB in-vitro Cc1cc(F)ccc1C1([C@@H](C)O)CC1 95739202 KHTCQZHNLXZYGC-SECBINFHSA-N 194.249 2.547 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](CCN)C2 103635585 JUNMDSUJASOKCQ-UMNHJUIQSA-N 181.323 2.798 0 40 AFAB CC1(C)CCOc2ccc(F)cc21 204328034 IAUZXZHSRAYXJW-UHFFFAOYSA-N 180.222 2.886 0 40 AFAB COc1ccc(C(F)F)cc1C 223293380 BQKSXAPMRCZITR-UHFFFAOYSA-N 172.174 2.941 0 40 AFAB CCCN1CCc2[nH]ccc2[C@H]1CC 260825824 FNUBFZCUNKBVRP-GFCCVEGCSA-N 192.306 2.734 0 40 AFAB CCC(=O)CCCC(C)C 1586604 RRPXLLKTJMWBGE-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB in-vitro CCC[C@@](C)(O)[C@@H](C)CC 1680830 WCSZCJDKUMYJMA-DTWKUNHWSA-N 144.258 2.584 0 40 AFAB BrC1=C[C@@H]2C=C[C@H](C1)C2 2559140 XZYBMUGLFQCKOK-RQJHMYQMSA-N 185.064 2.861 0 40 AFAB Cc1nc(N)c(Cl)c(C)c1Cl 2582069 FWCNFARJJWYBFH-UHFFFAOYSA-N 191.061 2.587 0 40 AFAB CCC[n+]1ccc(C)c2ccccc21 5597689 IRAHFCHOTFZMRZ-UHFFFAOYSA-N 186.278 2.846 0 40 AFAB CCc1ccc([C@H](C)CCN)cc1 11629493 NAMYYVSNNXNUEH-SNVBAGLBSA-N 177.291 2.701 0 40 AFAB Fc1ccccc1-c1ccccn1 33992203 SVAOECAKLGBAEW-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB CC[C@@H](C)C(=O)c1cccs1 36942550 VIIOLWYAAMKHDR-SSDOTTSWSA-N 168.261 2.977 0 40 AFAB Cc1ccnc(NCc2ccco2)c1 42244040 OYPBLYAVCQWBCP-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB NC1(c2ccc(F)cc2Cl)CCC1 62607053 YYYZLHPFGPNBKI-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CC1(C)[C@@H]2C=CC=C[C@H]1C2 71786017 UFLGKAYYRGJJME-DTORHVGOSA-N 134.222 2.775 0 40 AFAB CC[C@H]1c2cc[nH]c2C[C@@H](CC)N1C 260825866 JOIWYWVSIKQXJA-SKDRFNHKSA-N 192.306 2.732 0 40 AFAB CCCc1cc(Cl)c(O)cc1O 1675248 BVQLOFHRRBYYLL-UHFFFAOYSA-N 186.638 2.704 0 40 AFAB CCCC1(CCC)N[C@@H](CC)CO1 1716866 SLQQYOPXJCAMIW-JTQLQIEISA-N 185.311 2.681 0 40 AFAB CC(=O)OC[C@H]1CC=C(C)C[C@@H]1C 2559075 MEGYWGIVWOSBDW-GXSJLCMTSA-N 182.263 2.542 0 40 AFAB CCC(=S)Nc1ccccc1 5459317 MUHMMAVKNXSZIH-UHFFFAOYSA-N 165.261 2.836 0 40 AFAB CCC[C@@H](O)c1ccccc1C 5561149 PGEQOXQUPFRJOV-LLVKDONJSA-N 164.248 2.829 0 40 AFAB CC1CCC2(CC1)O[C@@H](C)[C@@H](C)O2 12410226 HRKSYKPUURBUCZ-GGWWSXTCSA-N 184.279 2.717 0 40 AFAB CCc1ccc(CC)s1 32153752 JQTZGXZYJIJECP-UHFFFAOYSA-N 140.251 2.873 0 40 AFAB Cc1cccc(C(C)C)c1CO 39103927 LSCGNXHUSRKGFR-UHFFFAOYSA-N 164.248 2.611 0 40 AFAB O=C1CCCc2ccc(Cl)cc2N1 39403211 WBOBRBGDMGOUHI-UHFFFAOYSA-N 195.649 2.615 0 40 AFAB CC1(C)CCC(N)(C(F)(F)F)CC1 70654980 NMDVFRCBKHGEFM-UHFFFAOYSA-N 195.228 2.846 0 40 AFAB CC(C)(C)c1n[nH]c2ccccc12 76190060 PCJCYWZFDBHLGN-UHFFFAOYSA-N 174.247 2.860 0 40 AFAB Cc1ccc2nc(C)nc(Cl)c2c1 95830492 JXJIMWVOELGXPO-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB CNCc1ccn(C2CCCCC2)c1 223693549 AATWSEJBSBQWSE-UHFFFAOYSA-N 192.306 2.713 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@@H](C(C)C)N1 223713899 UTGCGJZLDLFFDT-JOYOIKCWSA-N 192.306 2.636 0 40 AFAB C[C@@H]1CC=CCN1C(=O)OC(C)(C)C 242390140 AAIOQVDUALRIDJ-SECBINFHSA-N 197.278 2.572 0 40 AFAB CC(C)CC(=O)Nc1ccccc1 1700330 WQRPHHIOZYGAMQ-UHFFFAOYSA-N 177.247 2.671 0 40 AFAB Cc1ccc(F)c(OC(F)F)c1 47203288 ABDBTECWTKULRG-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB Cc1ccc(Cl)cc1C(C)(C)O 75845893 BBEPCMPHYGDIJB-UHFFFAOYSA-N 184.666 2.876 0 40 AFAB c1cc([C@@H]2CCCN2)c2occc2c1 82879536 NSBZOLKYDFAMDA-NSHDSACASA-N 187.242 2.857 0 40 AFAB CCCCC[C@H](NN)c1ccccc1 104555186 VOADBPMNPGUONG-LBPRGKRZSA-N 192.306 2.771 0 40 AFAB CC(C)CC1CCC(N)CC1 107118183 URIVDFHRALOZMH-UHFFFAOYSA-N 155.285 2.550 0 40 AFAB CC(C)CC[C@H](C)NC1CSC1 379310955 DNMRHAACUQDIFG-VIFPVBQESA-N 187.352 2.516 0 40 AFAB Cc1cc2sc(C(=O)O)cc2s1 480687 VOCYXBFIICKEKG-UHFFFAOYSA-N 198.268 2.969 0 40 AFAB C1=C(c2ccc3cc[nH]c3c2)CCOC1 2527007 JIXQUDUYFRKOIC-UHFFFAOYSA-N 199.253 2.972 0 40 AFAB CCN(CC)Cc1ccc(F)cc1 27902748 CMJZTLOQDYTUKO-UHFFFAOYSA-N 181.254 2.668 0 40 AFAB CCSC(=O)Nc1ccccc1 39193261 PEAPGRCJXRWBBM-UHFFFAOYSA-N 181.260 2.972 0 40 AFAB C1CCC(CC[C@@H]2CCNC2)CC1 42784189 DPAQXQNDWXXIJB-GFCCVEGCSA-N 181.323 2.956 0 40 AFAB in-vitro CCOC(=O)c1cc(C)cc(Cl)c1 43503391 QYASVPRMVDGWHU-UHFFFAOYSA-N 198.649 2.825 0 40 AFAB COc1cccc(F)c1C(F)F 47203499 AGLXZMZUCIVUJV-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB Cc1cccn1-c1ccccc1F 78582793 IJWMXGDKQYALLK-UHFFFAOYSA-N 175.206 2.925 0 40 AFAB C[C@@H]1NCCc2cccc(Cl)c21 83660683 XQJJFCORRLYLQE-ZETCQYMHSA-N 181.666 2.547 0 40 AFAB Nc1cccc([C@H](F)C(F)(F)F)c1 107262082 IXBYFFSOEJUOIK-ZETCQYMHSA-N 193.143 2.842 0 40 AFAB CCC[C@H]1CC[Si](C)(C)CO1 195760416 GULWVNWMOQIZOK-VIFPVBQESA-N 172.344 2.823 0 40 AFAB CN(C)c1nc2cc(Cl)ccc2o1 49853 PEIPXRWFLGUKQA-UHFFFAOYSA-N 196.637 2.547 0 40 AFAB CC[C@](C)(CCC(C)C)C(=O)O 1849708 PKJSRUTWBDIWAR-SNVBAGLBSA-N 172.268 2.924 0 40 AFAB CC(C)(C)CCCCC(=O)O 2243728 AAOISIQFPPAFQO-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB in-vitro COC(C)(C)CCC[C@H](C)CCO 2381265 HAGATCKFXSBCCQ-JTQLQIEISA-N 188.311 2.600 0 40 AFAB CC[C@H](O)c1cccc(Cl)c1 20030840 APYGJPRINQKIQF-VIFPVBQESA-N 170.639 2.783 0 40 AFAB in-vitro CC[C@H](O)Cc1ccccc1Cl 32007799 PZKQKUXHXJLVDL-VIFPVBQESA-N 184.666 2.653 0 40 AFAB CCCC[C@H](CN)CCC 34291019 CUEUXLBCXLPVSU-SECBINFHSA-N 143.274 2.552 0 40 AFAB in-vitro Cc1ccc2cc(C=O)oc2c1C 34479400 YUEOPAGLOUTHQA-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB CSc1nc2cc(C)ccc2o1 35323136 ZTFNBYIVUMSVKZ-UHFFFAOYSA-N 179.244 2.858 0 40 AFAB COc1cccc(C(=O)C(C)C)c1 37463931 NINIAUCIBWCJSG-UHFFFAOYSA-N 178.231 2.534 0 40 AFAB CCOc1c(F)c(F)cc(F)c1F 39374688 FHOOEXUEWXMTKI-UHFFFAOYSA-N 194.127 2.642 0 40 AFAB C[C@H](N)c1ccc(F)c2ccccc12 69900593 MVNSJXXBMVYRCM-QMMMGPOBSA-N 189.233 2.999 0 40 AFAB in-vitro CC(C)CCCCNC[C@H]1CCCO1 72221209 QDVRTFJDWOGMRG-GFCCVEGCSA-N 199.338 2.581 0 40 AFAB Oc1ccc(/C=C\c2ccccn2)cc1 83331062 ZOSLIBAXJLWTFX-DAXSKMNVSA-N 197.237 2.958 0 40 AFAB Cc1ccc([C@H]2CCC[C@@H]2O)s1 84020181 IYUCXKXLXLWATB-IUCAKERBSA-N 182.288 2.685 0 40 AFAB Oc1ccccc1/C=C\c1ccccn1 102408469 QXGALKDRRMKWHN-HJWRWDBZSA-N 197.237 2.958 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@@H](C)N1CC 223715018 ONRKVGRMXWECIJ-ZJUUUORDSA-N 192.306 2.732 0 40 AFAB Cc1ccc2[nH]c3c(c2c1)C(=O)CCC3 1580335 YCYFUAOBKJMHPH-UHFFFAOYSA-N 199.253 2.995 0 40 AFAB in-vitro CC(=O)c1ccc2cc(N)ccc2c1 1594919 JNLSPLHVEKEGGK-UHFFFAOYSA-N 185.226 2.625 0 40 AFAB CC(=O)[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C 2032361 DXLORVVCLBWYCC-OUAUKWLOSA-N 178.275 2.814 0 40 AFAB CC(C)CC1=N[C@H](C)CS1 5530302 QILOUBUADYICSD-SSDOTTSWSA-N 157.282 2.566 0 40 AFAB CCc1ccc(CC[C@@H](C)N)cc1 11631301 OFLNJLFZNVHAHB-SNVBAGLBSA-N 177.291 2.529 0 40 AFAB Clc1ccccc1-c1cnc[nH]1 34087575 KQIZKGZJGJPHRG-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB CC(C)(C)NCc1cc(F)ccc1F 37228216 RZUBAPPBGCLUTP-UHFFFAOYSA-N 199.244 2.853 0 40 AFAB Cc1ccc([C@@H]2CCCCN2C)cn1 72211250 NRWNUHAOQOOBHU-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB C[C@H]1CCNc2cccc(F)c21 82403464 FYAXXHWSPZHWJH-ZETCQYMHSA-N 165.211 2.745 0 40 AFAB COc1cc(F)ccc1C1CC1 1250032652 WYAYUWNKXTYYOE-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CC[C@@H]1CO[C@](C)(CCC(C)C)N1 4975870 QJMLZAWFWIPNOD-GHMZBOCLSA-N 185.311 2.537 0 40 AFAB CC(C)C[C@H](N)CCc1ccccc1 5759807 CRTSWORLYAUHOJ-CYBMUJFWSA-N 191.318 2.993 0 40 AFAB S=C1CSc2ccccc2N1 13684861 AQWCHSYEHJCCNU-UHFFFAOYSA-N 181.285 2.532 0 40 AFAB C[C@H]1OCN=C(c2ccccc2)S1 33824223 MXBIMNXDAMOVRF-QMMMGPOBSA-N 193.271 2.500 0 40 AFAB OCCc1ccc(-c2ccccc2)cc1 33947488 CLGLKAAXNFFWON-UHFFFAOYSA-N 198.265 2.888 0 40 AFAB CCC1(C(C)=O)Cc2ccccc2C1 34596884 LQUORZGFSOHSMA-UHFFFAOYSA-N 188.270 2.771 0 40 AFAB CC(C)CC[C@@H]1CCC[C@H]1N 42397765 RXSOQOARVNFVCY-VHSXEESVSA-N 155.285 2.550 0 40 AFAB in-vitro CCN1CCC[C@@H]1c1cccc(C)n1 72211069 WJOLKLWVYFAKIQ-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB COC(=O)c1cccc(C=C(C)C)c1 72233274 SGDSBOXCQXPZMS-UHFFFAOYSA-N 190.242 2.896 0 40 AFAB Cc1cc(O)ccc1C(=O)CC(C)C 88120952 JOWQCLSGRMJHCS-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB C=Cc1ccc2scnc2c1 89195245 ABRYRVVEVXQPMV-UHFFFAOYSA-N 161.229 2.939 0 40 AFAB CCOC(=O)CC[C@H]1C[C@H]2CC[C@H]1C2 102176898 AMNZGAJUSFXSFY-DCAQKATOSA-N 196.290 2.766 0 40 AFAB in-vitro [C-]#[N+]c1cc(C)ccc1F 104396179 IPSVNENQZSFGCV-UHFFFAOYSA-N 135.141 2.685 0 40 AFAB Cc1ccc[n+](/C=C/c2ccccc2)c1 1668265 FKHOLUXRZDSGSA-PKNBQFBNSA-N 196.273 2.910 0 40 AFAB C/C=C/CC(C)(C)C 2528321 NWZJLSKAFZXSQH-AATRIKPKSA-N 112.216 2.999 0 40 AFAB c1coc(-c2cn3ccccc3n2)c1 5729241 SIDJEDFUSPSLPY-UHFFFAOYSA-N 184.198 2.594 0 40 AFAB CCC(=O)c1ccc(F)c(F)c1F 14611405 GLBLUARYAWYFHF-UHFFFAOYSA-N 188.148 2.697 0 40 AFAB CCN[C@H](C)c1ccc(OCC)cc1 19512906 CDUJETMFZFXYRV-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB Cc1ccc(C(C)C)cc1C(=O)O 31623249 QCTZFEMYDOAQLE-UHFFFAOYSA-N 178.231 2.817 0 40 AFAB Cc1cc(C)c2cc3c(nc2c1)NCC3 38541288 FPMWUJAKSDCVOH-UHFFFAOYSA-N 198.269 2.820 0 40 AFAB CC[C@H](O)C(C)(C)c1ccccc1 62773038 FRLRVNXIRKQUKE-NSHDSACASA-N 178.275 2.735 0 40 AFAB in-vitro O=Cc1nc2c(Cl)cccc2s1 82384749 QMWIZWNLTGKODM-UHFFFAOYSA-N 197.646 2.762 0 40 AFAB C(=C1CCNCC1)c1cccs1 84446082 AHPCEMXXUDAIHC-UHFFFAOYSA-N 179.288 2.515 0 40 AFAB CC[C@@H](C)N[C@H]1C[C@H]2CC[C@H]1C2 101616819 UOBRJMBHSZYYBM-RCWTZXSCSA-N 167.296 2.563 0 40 AFAB Nc1cc2cc(Cl)cc(F)c2cn1 199564482 GQCAAPHLISGXTL-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB c1ccc2c(c1)sc1scc[n+]12 1648612 CYSIAYOMEVGWQY-UHFFFAOYSA-N 192.288 2.702 0 40 AFAB Cc1cc(N(C)C)c(C(C)C)cc1O 1724834 RNXQBFQNZFLHSJ-UHFFFAOYSA-N 193.290 2.890 0 40 AFAB CC[C@H](C)c1ccc(C(=O)O)cc1 3848664 ZRWYTSGILDBAGH-QMMMGPOBSA-N 178.231 2.898 0 40 AFAB in-vitro CC1(O)CCC(C(C)(C)C)CC1 4726309 SSIUIKNPZLRZLO-UHFFFAOYSA-N 170.296 2.974 0 40 AFAB C[C@@H]1COC2=C(CCCC2)C1 4962623 XVMWRGMQBJVKHS-QMMMGPOBSA-N 152.237 2.871 0 40 AFAB CC[C@H](C)Oc1ccccc1[C@@H](C)N 20217288 KZORPINZZLFDLH-VHSXEESVSA-N 193.290 2.884 0 40 AFAB Nc1scnc1-c1ccc(F)cc1 47844134 UFSGAXJZAHDSGD-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB Cc1c(F)cc2c(C)ccnc2c1O 85399631 HWELMYSWZRRENZ-UHFFFAOYSA-N 191.205 2.696 0 40 AFAB CC(=O)c1cnc(Cl)c(Cl)c1 95093602 XTLLDYXVYZYXRX-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB in-vitro CCC(=O)[C@@H]1C[C@@H](C(C)C)CCC1=O 107639881 YSUPRZYAQCHTJE-UWVGGRQHSA-N 196.290 2.607 0 40 AFAB COc1cccc2c1OCCC2(C)C 675082865 SRKDPTMIVUQBFM-UHFFFAOYSA-N 192.258 2.755 0 40 AFAB O=C(O)c1ccc(C2CCC2)cc1 1715563 PPXSFFCOYUIJKD-UHFFFAOYSA-N 176.215 2.652 0 40 AFAB in-vitro NCCCC12CC3CC(CC(C3)C1)C2 2010759 HNXIGOCDOCHMQV-UHFFFAOYSA-N 193.334 2.942 0 40 AFAB CCCCNCc1c(F)cccc1F 19906919 JPFAWXZRKKENMB-UHFFFAOYSA-N 199.244 2.855 0 40 AFAB O=C(O)[C@H]1CC[C@@H](c2ccccc2)C1 43019510 IWOLSKRVZNXDNU-MNOVXSKESA-N 190.242 2.655 0 40 AFAB in-vivo C[C@@](O)(C1CCCCC1)C(F)(F)F 43367986 UEJCTEPGOAHZNT-MRVPVSSYSA-N 196.212 2.880 0 40 AFAB in-vitro CCc1c[nH]c2ccc(F)cc12 96029507 RFBNUZFGPDMNJA-UHFFFAOYSA-N 163.195 2.869 0 40 AFAB CC(C)CO[PH](=O)OCC(C)C 150339806 FDFUDZVGGRIXEX-UHFFFAOYSA-N 194.211 2.721 0 40 AFAB C[C@H]1C=[N+](C(C)(C)C)C[C@H](C)C1 1662164 IFMKLCAOXIUUNM-NXEZZACHSA-N 168.304 2.544 0 40 AFAB CC(C)CC(=O)c1ccc(O)cc1 34741353 YFUVTWCBNMKSRV-UHFFFAOYSA-N 178.231 2.621 0 40 AFAB CCCC[C@H](N)c1ccc(C)o1 43610059 RLDRFNUDZLBVLG-VIFPVBQESA-N 167.252 2.778 0 40 AFAB Cc1cccc([C@H]2CCC[C@@H]2O)c1C 53751815 OOGBVORVTHPSFW-OLZOCXBDSA-N 190.286 2.932 0 40 AFAB CCCOc1cc(F)ccc1S 95730545 KGWZGPOOHBEADU-UHFFFAOYSA-N 186.251 2.903 0 40 AFAB CCOc1ccc(F)cc1S 95731912 FFMODPMUPGYOAK-UHFFFAOYSA-N 172.224 2.513 0 40 AFAB CCC(=O)c1c(F)cc(C)cc1F 199538948 HUZUQINJPHPZQY-UHFFFAOYSA-N 184.185 2.866 0 40 AFAB CC(=O)[C@@H]1C[C@@H]2[C@@H](C=C1C)C2(C)C 216150498 DXLORVVCLBWYCC-GMTAPVOTSA-N 178.275 2.814 0 40 AFAB Cc1ccc(Cl)c2c1C(=O)CC2 1640857 GGWVYVCKNJCQOC-UHFFFAOYSA-N 180.634 2.777 0 40 AFAB Cc1cnc2c(N)cc(C)c(C)c2c1 13207977 PZUAKALSMJGTTG-UHFFFAOYSA-N 186.258 2.742 0 40 AFAB CCNC(=O)C(CC)(C(C)C)C(C)C 33506886 PCOMMNVANAQDMV-UHFFFAOYSA-N 199.338 2.831 0 40 AFAB C[C@H](NCC(F)F)c1ccccc1 37755669 IIPIVZNYAXXXBN-QMMMGPOBSA-N 185.217 2.602 0 40 AFAB CC(C)CN1C[C@H](C)C[C@@H](C)C1 41363105 WXVCGKNYQHTBFW-GHMZBOCLSA-N 169.312 2.620 0 40 AFAB CC[C@@H](O)c1cc(F)c(F)c(F)c1 43391895 BALRYTZDUCPHQI-MRVPVSSYSA-N 190.164 2.547 0 40 AFAB CNC[C@@H]1C[C@H]1c1cccc(Cl)c1 54588521 PVBRALOXNBWOQT-ONGXEEELSA-N 195.693 2.663 0 40 AFAB Fc1ccc(F)c(C2CC2)c1 144492912 YSRJBLJLPYILGI-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB Cc1cc([Si](C)(C)C)cc(C)c1F 216689591 XSEJIENQCMIDSC-UHFFFAOYSA-N 196.341 2.988 0 40 AFAB C[C@H](O[C@H]1CCOC1)c1ccccc1 1888857120 PYYKEKLHDMGRCV-JQWIXIFHSA-N 192.258 2.553 0 40 AFAB COc1ccc(C(=S)SC)cc1 330222 FPQSDIPVCHRBLP-UHFFFAOYSA-N 198.312 2.734 0 40 AFAB CSCc1cc(Cl)ccc1O 1869917 SPBQLFCSRKEEAB-UHFFFAOYSA-N 188.679 2.909 0 40 AFAB c1ccn(-c2ccsc2)c1 4050400 MEBVOSFXOANTOP-UHFFFAOYSA-N 149.218 2.539 0 40 AFAB CCCCOc1cccnc1Cl 21981918 PEVRRYBRQNQKNN-UHFFFAOYSA-N 185.654 2.914 0 40 AFAB CCCCCC[C@@H](C)C(=O)OC 32151122 PUTZZJOMRXPKCK-SECBINFHSA-N 172.268 2.766 0 40 AFAB Cc1coc(-c2cc(N)ccc2C)n1 70622236 DHCLKADROGNFSY-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro Fc1cc(Cl)cc([C@H]2CCCN2)c1 72201784 LFYUKIRTOWJMTO-SNVBAGLBSA-N 199.656 2.904 0 40 AFAB C1=C[C@H]2C[C@H]1C/C2=C/N1CCCCC1 211747740 LUUAIDJWSKPHAJ-QUVIIPFCSA-N 189.302 2.952 0 40 AFAB O[C@@H]1C[C@@H]2CCCc3cccc1c32 1667721 YTTQJGXLFBPAKM-GXSJLCMTSA-N 174.243 2.544 0 40 AFAB C[C@H]1CCc2ccccc21 1670979 FIPKSKMDTAQBDJ-QMMMGPOBSA-N 132.206 2.736 0 40 AFAB in-vitro CCCCSc1ccccn1 1671804 GDTDRWFZAMPICY-UHFFFAOYSA-N 167.277 2.974 0 40 AFAB CCCCNC1CCCCC1 2024055 VXXLEXCQCSPKFI-UHFFFAOYSA-N 155.285 2.709 0 40 AFAB in-vitro CSC1=N[C@]2(C)CC(C)(C)[C@H]2C1 5425334 PYTROSNKGDDCML-GMSGAONNSA-N 183.320 2.956 0 40 AFAB CCCCC(=O)N1CCCC[C@@H]1C 5782181 DZRGDEPMXZTWHH-JTQLQIEISA-N 183.295 2.578 0 40 AFAB Cc1ccc(F)c(NC(=O)C(C)C)c1 32964031 YDKXUEPKUPZERK-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB CCCCCOc1ccc(NN)cc1 34189717 ZEVPVDBFGISAES-UHFFFAOYSA-N 194.278 2.541 0 40 AFAB O=C(CC1CCCC1)c1cccnc1 53763969 DTKHZSVOVWOLCW-UHFFFAOYSA-N 189.258 2.845 0 40 AFAB Cc1ccc(C(=O)C2CC2)cc1F 70735793 NOWAQESTSZFIEE-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB CCCOc1cc(C)c(CO)c(C)c1 83224936 GFKREIQKMKLICC-UHFFFAOYSA-N 194.274 2.585 0 40 AFAB CCc1cccc(CC(C)(C)O)c1 95729133 BDUFZCOVEPVDNZ-UHFFFAOYSA-N 178.275 2.562 0 40 AFAB CC1=C[C@H](C)[C@@H](CN(C)C)[C@H](C)C1 100985052 WNWZCRBTVSIPOX-QJPTWQEYSA-N 181.323 2.786 0 40 AFAB C[C@H]1[C@@H](C)[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 101036794 OVAPAGAIKISKIM-KTWSDMTRSA-N 160.260 2.877 0 40 AFAB CCCC[C@H]1C[C@@H](OCC(C)C)CN1 217858074 ODOYSLIYVYKESC-NWDGAFQWSA-N 199.338 2.580 0 40 AFAB CCC1=N[C@H](CC)Cc2[nH]ccc21 223708259 SDNMNIVQXFGKBQ-MRVPVSSYSA-N 176.263 2.549 0 40 AFAB CCC[C@@H]1N[C@H](CC)Cc2[nH]ccc21 223713720 SIILOGZEUWWECR-KOLCDFICSA-N 192.306 2.780 0 40 AFAB CCS[C@@H]1Nc2ccc(C)cc2N1 1772765509 GKDDUPKDVKSSLP-SNVBAGLBSA-N 194.303 2.869 0 40 AFAB CCCCNC(=O)c1cccc(C)c1 1667361 NXDWJMPJVGIQBB-UHFFFAOYSA-N 191.274 2.525 0 40 AFAB c1ccc(-c2ccns2)cc1 1674678 GCJTZGLHWFXNSS-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB O=Cc1ccc(-c2ccccc2)cn1 14989016 IMMPVOLAPKOFFB-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB in-vitro CC(=O)CCSc1ccccc1F 35017713 CCULHHWOXLTHRL-UHFFFAOYSA-N 198.262 2.897 0 40 AFAB COc1ccc2ccccc2c1F 39259705 ONBYSQLVBBIBFR-UHFFFAOYSA-N 176.190 2.988 0 40 AFAB Cc1ccc(-c2cocn2)cc1 40166161 LMTWBXDSJZXCSJ-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB Fc1ccc(-c2cc[nH]n2)cc1Cl 42415011 HAQBLHVFDMXYPZ-UHFFFAOYSA-N 196.612 2.869 0 40 AFAB Cc1ccnc(-c2ccc(N)cc2)c1 45028454 QFSYHFCJYJBXNC-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB C[C@]1(c2ccccc2Cl)C[C@@H]1CO 70453410 HYFGZXTUVRTALA-KCJUWKMLSA-N 196.677 2.610 0 40 AFAB CC(C)(N)c1cccc(Cl)c1F 75925393 UMPQIHFEWXPMRM-UHFFFAOYSA-N 187.645 2.673 0 40 AFAB in-vitro Cc1cccc(C2([C@@H](C)O)CC2)c1C 95739196 CODRNEXZCYCRNX-LLVKDONJSA-N 190.286 2.716 0 40 AFAB C[Si]1(C)CCC[C@@H](CCN)CC1 584905887 VGNCRMABTCOEHJ-JTQLQIEISA-N 185.387 2.844 0 40 AFAB CSc1ccnc(Cl)c1F 642814510 KCYJLKSBTBYLKE-UHFFFAOYSA-N 177.631 2.596 0 40 AFAB c1cnc2ccc([C@H]3CCCN3)cc2c1 6733626 QHBYGJLVFNLHRB-GFCCVEGCSA-N 198.269 2.659 0 40 AFAB CC(C)c1cc(Cl)nnc1Cl 34207061 JRZDBBCBIQEJLA-UHFFFAOYSA-N 191.061 2.907 0 40 AFAB CCC[C@](C)(CC)C(C)=O 43502127 AYDUHIOHZVUUFW-VIFPVBQESA-N 142.242 2.792 0 40 AFAB Nc1ccsc1-c1ccccc1 71609196 CRDIHPHMWBEZEO-UHFFFAOYSA-N 175.256 2.997 0 40 AFAB CC[C@H](N)c1cnc(SC)c(C)c1 72221998 GKRUGKISCPOMEB-VIFPVBQESA-N 196.319 2.522 0 40 AFAB CCCCC[C@H](CC)CCO 79518347 VXOCEIUJVCHLRR-JTQLQIEISA-N 158.285 2.975 0 40 AFAB in-vitro CC(=O)Sc1cc(C)cc(C)c1 95730982 AEYWKWUCVYDERD-UHFFFAOYSA-N 180.272 2.942 0 40 AFAB CC[C@H]1CO[C@](C)(CCC(C)C)N1 155951 QJMLZAWFWIPNOD-WDEREUQCSA-N 185.311 2.537 0 40 AFAB CC(=O)c1nc2ccccc2cc1C 1723506 IBRHAUKCIVTPGX-UHFFFAOYSA-N 185.226 2.746 0 40 AFAB CC(C)CNc1ccccc1 2563383 GGARKJIWYNVMBF-UHFFFAOYSA-N 149.237 2.755 0 40 AFAB in-vitro CCO[C@H](C)C1[C@H]2CCCC[C@@H]12 5179834 BVDKOMJJPOGPBC-NFLHVTIKSA-N 168.280 2.848 0 40 AFAB CCOc1ccc([C@H](N)C(C)C)cc1 15014409 AGBMLKBCMNVDCZ-GFCCVEGCSA-N 193.290 2.741 0 40 AFAB CC(C)(C)[C@H](N)c1cccs1 19841936 VIDGALYHKGLIBL-MRVPVSSYSA-N 169.293 2.794 0 40 AFAB CC[C@@H](C)Oc1cc(C)ccc1N 20217265 SYOAADQLUAEKNC-SECBINFHSA-N 179.263 2.755 0 40 AFAB Cc1c(C=O)c(C)n(C(C)C)c1C 22122320 HHEUTRSJEKMLCI-UHFFFAOYSA-N 179.263 2.807 0 40 AFAB c1ccc([C@H](NC2CC2)C2CC2)cc1 41045533 BZRUGAZCUVPEMP-ZDUSSCGKSA-N 187.286 2.890 0 40 AFAB Cc1ccc(C(=O)c2ccccc2)cn1 45029050 UFUMRCRPVJIJOL-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB N[C@@H](c1cc2ccccc2o1)C1CC1 62152051 TYOXHAPCASBZJK-GFCCVEGCSA-N 187.242 2.843 0 40 AFAB in-vitro CCCOc1cc(C(C)=O)ccc1F 95732403 PZAJZSCLNRYRRU-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CCCCO[C@H]1CN[C@H](CC(C)C)C1 217854683 UQWIEWOONIHIMB-VXGBXAGGSA-N 199.338 2.580 0 40 AFAB Cc1cc(C)nc(C2CC2)c1 238512535 RTOKIEHQUWYKGS-UHFFFAOYSA-N 147.221 2.576 0 40 AFAB c1ccc(C2=NCCCS2)cc1 1679549 SCNUDNWHYDSILO-UHFFFAOYSA-N 177.272 2.570 0 40 AFAB CC(C)C[C@H](C)NC(=O)OC(C)C 2045065 DUJARRYRCXJKPB-VIFPVBQESA-N 187.283 2.556 0 40 AFAB CC1=C[C@H](C)[C@H](CN(C)C)[C@@H](C)C1 5529080 WNWZCRBTVSIPOX-SRVKXCTJSA-N 181.323 2.786 0 40 AFAB CC[C@@H](C)[C@H](C)NCc1ccco1 20084078 XQEGZTXLSXXLCF-ZJUUUORDSA-N 181.279 2.804 0 40 AFAB C1=C(c2cccc3ccccc23)CNC1 34865826 DWMUBMVZQXPGNN-UHFFFAOYSA-N 195.265 2.826 0 40 AFAB in-vitro CCC[C@H](O)c1cc(F)cc(F)c1 41203405 PSSAJRQMWATMKE-JTQLQIEISA-N 186.201 2.798 0 40 AFAB CCN(C)Cc1sccc1C 65575463 YGTPTKUTNDGPJK-UHFFFAOYSA-N 169.293 2.508 0 40 AFAB CC[C@@H](N)c1cn(C)c2ccccc12 71492841 DDTUENKJVDNQPQ-LLVKDONJSA-N 188.274 2.588 0 40 AFAB Cc1cccc2cc([C@H](C)N)cnc12 83276704 OOVFBAGZEYFMAN-VIFPVBQESA-N 186.258 2.563 0 40 AFAB COc1ccc(CCC(C)=O)c(C)c1 83697284 SVCJZXCTBZGOGJ-UHFFFAOYSA-N 192.258 2.525 0 40 AFAB Cn1c(C(F)F)nc2ccccc21 95921957 JINGGNLKUNISIO-UHFFFAOYSA-N 182.173 2.511 0 40 AFAB CNCCC1CCCCCC1 4692303 XOLTYPSVOROELD-UHFFFAOYSA-N 155.285 2.566 0 40 AFAB CCc1ccc([C@H]2C[C@@H]2[C@@H](C)O)cc1 20392053 PUQXZUAHIHMNLJ-OASPWFOLSA-N 190.286 2.733 0 40 AFAB c1ccc(-c2cc3c(o2)CNCC3)cc1 34090787 JRHOIDQOQHNYOT-UHFFFAOYSA-N 199.253 2.592 0 40 AFAB in-vitro CC(C)Nc1ccccc1S 39617943 JDGSBDLCJBZGPB-UHFFFAOYSA-N 167.277 2.796 0 40 AFAB CCCC[C@@H](CC)Cn1ccc(N)n1 43455058 LBDZQLLQLKDRRT-SNVBAGLBSA-N 195.310 2.682 0 40 AFAB Clc1ccc(-c2ccccn2)cn1 45028451 ROAFJYZJWCBMBL-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB CN1COc2ccc3ccccc3c2C1 55095233 MYKQUUUIXIFUMT-UHFFFAOYSA-N 199.253 2.622 0 40 AFAB Cc1ccc(C2(CN)CCC2)cc1C 61681209 SPGMZDPUQXQQLL-UHFFFAOYSA-N 189.302 2.684 0 40 AFAB in-vitro COC(C)(C)CCC[C@H](C)CCN 85391971 FCNUVDFQQTZTBT-JTQLQIEISA-N 187.327 2.567 0 40 AFAB CCCNCc1cccc(C)c1OC 95094805 RNZHVWZZVGEUDQ-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](C(=O)O)C2 100008469 ZURRKVIQUKNLHF-LAEOZQHASA-N 182.263 2.533 0 40 AFAB C=C[Si]1(C)CCCC1 196693014 QKUYGDPPUKAFKC-UHFFFAOYSA-N 126.275 2.584 0 40 AFAB Cc1cc(F)ccc1NC(=O)C(C)C 12874400 NYLRVLSBDNBZSC-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB CCc1ccc([C@H]2C[C@H]2[C@@H](C)O)cc1 20392059 PUQXZUAHIHMNLJ-JIMOISOXSA-N 190.286 2.733 0 40 AFAB CCOc1ccc2c(c1)CCCC2=O 24627729 JCGKSZILDAVDQJ-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1ccc(C)s1 34963636 JHIFEUQGEKETHQ-RKDXNWHRSA-N 180.272 2.749 0 40 AFAB CC(C)(C)c1ccc2nc[nH]c2c1 59849044 DWAWUJTUMDEWBR-UHFFFAOYSA-N 174.247 2.860 0 40 AFAB CSc1ccc(F)cc1C 90413169 FOFFDGCRWRZZBY-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB in-vitro CC[C@H](C)N[C@H]1C[C@H]2CC[C@H]1C2 101616817 UOBRJMBHSZYYBM-NAKRPEOUSA-N 167.296 2.563 0 40 AFAB NC[C@@H](c1ccccc1)C1CCC1 19726218 RMOURVVMAJAXGD-LBPRGKRZSA-N 175.275 2.529 0 40 AFAB Cc1ccc2scnc2c1 34276235 SEBIXVUYSFOUEL-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB CCCCCC[C@H](C)CCO 34447959 BXQPYGLPOMTAPU-JTQLQIEISA-N 158.285 2.975 0 40 AFAB COc1ccc(NC(C)C)cc1F 37290365 RCTILAVSUKWZAU-UHFFFAOYSA-N 183.226 2.655 0 40 AFAB in-vitro CCOc1ccc(N)c2ccccc12 71256754 ROBRCCACMYYVQN-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB CC[C@H](O)c1cccc(F)c1C 95729382 AAVAMMGNKYZHOG-JTQLQIEISA-N 168.211 2.578 0 40 AFAB in-vitro CCNCc1cccn1[C@@H](C)CC 223689211 KFAXUQBOCVTULR-JTQLQIEISA-N 180.295 2.569 0 40 AFAB Cc1ccccc1/C=C/[n+]1ccccc1 1019610 VVUHJOJXSWPXHT-FMIVXFBMSA-N 196.273 2.910 0 40 AFAB CC(=S)SCC(C)C 1555383 KLYNHVIJEHPQTQ-UHFFFAOYSA-N 148.296 2.723 0 40 AFAB CC(C)=CC(=O)OCCC(C)C 2567751 DBGLRAHCYJTYEH-UHFFFAOYSA-N 170.252 2.542 0 40 AFAB endogenous,in-man O=C1Cc2c1ccc1ccccc21 3847814 ZUKSSSRCMBOVBL-UHFFFAOYSA-N 168.195 2.579 0 40 AFAB c1ccc2c(c1)CCC[C@H]2NC1CC1 19426412 MTZRGGFLCZZKQP-CYBMUJFWSA-N 187.286 2.816 0 40 AFAB in-vitro Cc1ccncc1[C@H]1CCCCN1C 72211410 NGHXUILWDVJHRS-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB O=C(O)c1ccccc1C1CCC1 107164976 KJBFRTUCPOBDQV-UHFFFAOYSA-N 176.215 2.652 0 40 AFAB Cc1nc(Cl)c(N)c(C)c1Cl 257834205 KJLVGUMOULOLPB-UHFFFAOYSA-N 191.061 2.587 0 40 AFAB CC(C)n1ncc2c1[C@H]1CC[C@H]2C1 575425618 UUQBCTPEAKVQBC-IUCAKERBSA-N 176.263 2.829 0 40 AFAB CC(=O)Oc1ccc(Cl)cc1C 1680939 LDHGGZYSEHRTGK-UHFFFAOYSA-N 184.622 2.574 0 40 AFAB CCCCCC(=O)c1ccncc1 2015157 ZVVOWSXOIPVAOB-UHFFFAOYSA-N 177.247 2.845 0 40 AFAB Cc1oc(=O)cc2c1[nH]c1ccccc12 2170319 VTQRQCAOWIROBL-UHFFFAOYSA-N 199.209 2.583 0 40 AFAB CCCC[C@@H]1CCCCN1C(=O)OC 4901267 BICZVATYYGVEMG-SNVBAGLBSA-N 199.294 2.798 0 40 AFAB O=C1CCC[C@H]1CCc1ccccc1 34179974 KWUMHBBOKACBJV-LBPRGKRZSA-N 188.270 2.988 0 40 AFAB in-vitro CCCCC[C@H](N)C(C)(C)C 36683889 ULCUGADHARAVOX-VIFPVBQESA-N 157.301 2.940 0 40 AFAB in-vitro CC/C=C\C(F)(F)F 78365240 LTCNHAYYQPIMNJ-ARJAWSKDSA-N 124.105 2.515 0 40 AFAB CC(C)(O)c1cc(F)cc(Cl)c1 95739213 ULGQUXUCPJDDLU-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB CC1=C(C)[C@H]2CC[C@H]1C2 100826347 LSIXBBPOJBJQHN-IUCAKERBSA-N 122.211 2.753 0 40 AFAB endogenous,in-man CC(=O)[C@@H]1C[C@H]1c1cccc(F)c1C 218695434 UDQLWKHIOAJZIX-QWRGUYRKSA-N 192.233 2.827 0 40 AFAB CCCN[C@H](C)c1ccc(C)o1 19435074 KECJRBDMKCEXRA-SECBINFHSA-N 167.252 2.649 0 40 AFAB CCCc1cc(Cl)ccn1 21993225 XACBIHLRDPQCGQ-UHFFFAOYSA-N 155.628 2.688 0 40 AFAB in-vitro CC(=O)c1ccc(-c2ccccn2)cc1 31997347 XZDWLOSWXCFTNO-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB CSCCC(=O)c1cccc(C)c1 69984397 HMKZPJZZVOILOK-UHFFFAOYSA-N 194.299 2.931 0 40 AFAB CN1CCCNc2cc(Cl)ccc21 71373216 OBRMZRSVQHOTSP-UHFFFAOYSA-N 196.681 2.592 0 40 AFAB in-vitro CCCn1ccc([C@@H](C)NCC)c1 78405881 NIHKQGPSLWQDOH-SNVBAGLBSA-N 180.295 2.569 0 40 AFAB Fc1c(Cl)ccc2cc[nH]c12 89209134 OPEAQMMQYFSXKX-UHFFFAOYSA-N 169.586 2.960 0 40 AFAB in-vitro CC(C)CN[C@@H](C)c1ccccc1N 95097484 GEBZLGBZGOKZDT-JTQLQIEISA-N 192.306 2.575 0 40 AFAB CCOc1cc(F)cc(SC)c1 95731972 VPFLLBYZRIAQDT-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB CC(C)c1ccc(N)c(C(F)F)n1 96529427 BOIDOXXCDNCYPJ-UHFFFAOYSA-N 186.205 2.725 0 40 AFAB CCCC[C@H](NN)c1ccc(F)cc1 104570031 FXHYPADPUUXUCL-NSHDSACASA-N 196.269 2.520 0 40 AFAB CN[C@@H](C)Cc1cccc2occc12 299817137 FTXAAPPHMKXGSC-VIFPVBQESA-N 189.258 2.583 0 40 AFAB in-vitro Fc1ccc2[nH]nc(C(F)F)c2c1 575629373 SZWRFXYDWLQBHS-UHFFFAOYSA-N 186.136 2.640 0 40 AFAB CCCCC(=O)Cc1ccco1 3881383 ZFOXBBGPKWFOHA-UHFFFAOYSA-N 166.220 2.581 0 40 AFAB O=C(O)c1ccc2ccsc2c1 32220939 VMGLLMDIYIPVHX-UHFFFAOYSA-N 178.212 2.600 0 40 AFAB in-vitro C[C@](O)(c1cc(F)cc(F)c1)C1CC1 55192109 IYRGCFGBWMWXFJ-LLVKDONJSA-N 198.212 2.582 0 40 AFAB CCCCOc1ccc(C)c(O)c1 72219808 XKTCTJDPQMNYOJ-UHFFFAOYSA-N 180.247 2.880 0 40 AFAB Nc1nc(C2CCCCCC2)ns1 83779099 JCJRLASPUAFMLG-UHFFFAOYSA-N 197.307 2.558 0 40 AFAB CC(C)Cc1nc2ccccc2n1C 572578 OIRUSBTZRFGWGQ-UHFFFAOYSA-N 188.274 2.772 0 40 AFAB c1ccc2nc(-c3cn[nH]c3)ccc2c1 1502383 AEABRQVZLJNLMP-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB in-vitro CC[C@@H](C)OC(=O)c1ccc(C)cc1 1670475 AYASXGIVXFMQBW-SNVBAGLBSA-N 192.258 2.950 0 40 AFAB C[C@H]1COP(Oc2ccccc2)O1 1705225 GTOMKQMEUXJYIJ-OADYLZGLSA-N 198.158 2.728 0 40 AFAB CCOC(=O)Sc1ccccc1 1759748 GRTYZPWCIXYJJR-UHFFFAOYSA-N 182.244 2.935 0 40 AFAB CC[C@H](C)CC[C@@H](C)CC(=O)O 2037565 GNEWRJUMMBRLST-DTWKUNHWSA-N 172.268 2.924 0 40 AFAB Cc1nc(-c2ccc(N)cc2)oc1C 4245411 NBZPXKWVHMSYOR-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro CC(C)(C)Cc1ccc(C(=O)O)cc1 7023223 XSNKOUWZXGZYPF-UHFFFAOYSA-N 192.258 2.973 0 40 AFAB in-vitro CN(c1ccc(O)cc1)C(C)(C)C 19801610 ZWDPPLSQHNZIMZ-UHFFFAOYSA-N 179.263 2.627 0 40 AFAB c1ccc(OCc2ccccn2)cc1 70234550 HEMZNKOBGSXYFU-UHFFFAOYSA-N 185.226 2.661 0 40 AFAB CC(C)(C)[C@H]1CC[C@H](N)CC1 101925990 BGNLXETYTAAURD-DTORHVGOSA-N 155.285 2.550 0 40 AFAB FC(F)(F)c1cc2cnccc2o1 218704879 KXYOVIQSYGPOPH-UHFFFAOYSA-N 187.120 2.847 0 40 AFAB CCn1cc(C)c(NCCC(C)C)n1 256054467 WKICRQCUAGRRBE-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CC1(C)CC2(CN)CCC1CC2 575423518 ONOLAWUCCAEOBJ-UHFFFAOYSA-N 167.296 2.552 0 40 AFAB Cc1oncc1CNc1ccccc1 585365238 XAAHGYHPLVTREZ-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB c1ccc(N2N=N[C@@H]3CCC[C@H]32)cc1 1711757 OEZUMGJJZUYOPZ-GHMZBOCLSA-N 187.246 2.795 0 40 AFAB CC(C)CCOc1cccc(CO)c1 20031700 GLPJHXJDLCAFBX-UHFFFAOYSA-N 194.274 2.604 0 40 AFAB CC[C@H](O)c1ccc(F)c(C)c1 32006493 DGBHNVFEOLPHQH-JTQLQIEISA-N 168.211 2.578 0 40 AFAB O=C(Cc1ccccc1)C1CCC1 38127041 IRIMLJXRWZREDY-UHFFFAOYSA-N 174.243 2.598 0 40 AFAB CCC(CC)C[C@@H]1CCCNC1 42784214 LJISCEJMUPJRHP-NSHDSACASA-N 169.312 2.812 0 40 AFAB COC[C@H](C)Nc1cc(F)ccc1C 53172290 RQVMQRLAZBXRRD-VIFPVBQESA-N 197.253 2.581 0 40 AFAB CC(C)(CC1CCCC1)C(=O)O 54631525 XSKZWBTVDUTHSM-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CC(C)(C)CC(=O)c1cccnc1 82673618 CAJFVHCPURUCOR-UHFFFAOYSA-N 177.247 2.701 0 40 AFAB O=C(O)c1ccc(F)c2ccsc12 90225712 SOPRMFWHAPJXKL-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB CC1=C[C@H](C)[C@@H](CN(C)C)[C@@H](C)C1 100985045 WNWZCRBTVSIPOX-SDDRHHMPSA-N 181.323 2.786 0 40 AFAB CC12[C@H]3C4CCC5[C@H]3C1(C)[C@H]5[C@@H]42 101036792 GVVGLLGORXOTIX-MPTRTIOBSA-N 160.260 2.544 0 40 AFAB Cc1ccc([Si](C)(C)C)s1 169864424 LYPIKOKEIPRFIW-UHFFFAOYSA-N 170.353 2.602 0 40 AFAB C[C@H](Oc1ccc(Cl)cc1)[C@@H]1CO1 256054832 XZGDUJARPWKSAW-XVKPBYJWSA-N 198.649 2.506 0 40 AFAB C[C@@]12Nc3ccccc3[C@@]1(C)CCO2 804410 VMUKXPKOVINFFM-NEPJUHHUSA-N 189.258 2.506 0 40 AFAB CC[C@H](C)[C@@H](O)c1ccccc1 5925386 XYYQWQIEEXLXDX-GXSJLCMTSA-N 164.248 2.766 0 40 AFAB CCCN[C@H]1CCc2ccccc21 19433109 XSAZJUHKYQQWFJ-LBPRGKRZSA-N 175.275 2.674 0 40 AFAB in-vitro CCC1CCC(NC2CC2)CC1 22150068 ZNBJURGRKZHTSI-UHFFFAOYSA-N 167.296 2.707 0 40 AFAB in-vitro CCC[Si](C)(C)C 195762985 WNWMJFBAIXMNOF-UHFFFAOYSA-N 116.280 2.735 0 40 AFAB CC(C)(C)[C@H]1COc2ccccc2N1 2575821 NAGHJJKXKIKNES-LLVKDONJSA-N 191.274 2.906 0 40 AFAB Cc1ccc(Cl)c(=O)c(Cl)c1 3851564 JOQYQVRWDLLFAO-UHFFFAOYSA-N 189.041 2.662 0 40 AFAB CC(C)NC(=O)CCC1CCCCC1 5909790 HFWUEPVPVNTZNA-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB CC(C)CCOc1cccc(N)c1 12403762 HIZQGOGXVNCCEG-UHFFFAOYSA-N 179.263 2.694 0 40 AFAB in-vitro CCNc1ccc(C)cc1F 20359895 PYJRYGGMMNMYNW-UHFFFAOYSA-N 153.200 2.566 0 40 AFAB COC[C@@H](C)Nc1ccc(F)cc1C 53172314 CQINXLKRVHOHPN-SECBINFHSA-N 197.253 2.581 0 40 AFAB CSc1cc(C)cs1 90413243 VOFZWMITNMWWIZ-UHFFFAOYSA-N 144.264 2.778 0 40 AFAB C[C@@H]1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100742051 VRLWYYZVFNNMET-NMUGVGKYSA-N 146.233 2.631 0 40 AFAB COC(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@@H]2C 103611466 DUGPNQRNWSMZIA-SBMIAAHKSA-N 196.290 2.622 0 40 AFAB CN(C)[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 104076288 KLQSBXWRUJUEPJ-UMNHJUIQSA-N 181.323 2.763 0 40 AFAB N#C[C@H](F)c1ccccc1Cl 142525904 KOPAPBNTLBMRQO-QMMMGPOBSA-N 169.586 2.874 0 40 AFAB c1ccc2c(c1)[C@H]1[C@H]3N=N[C@H]1C1(CC1)[C@@H]23 245240783 SQFINENWMZQWLV-NNYUYHANSA-N 196.253 2.864 0 40 AFAB c1ccc([C@H]2C[C@@H]2c2cc[nH]n2)cc1 575424445 ZXRHVGJRWVSMPI-MNOVXSKESA-N 184.242 2.681 0 40 AFAB Cc1nc2ccccc2c(=S)[nH]1 4387673 MPFMDBDLIURSOD-UHFFFAOYSA-N 176.244 2.601 0 40 AFAB in-vitro C[C@@H](O)CC[C@H]1CC=CCC1 4748363 GQBLGWKADKBNOT-ZJUUUORDSA-N 154.253 2.504 0 40 AFAB CCCCCOCCC1CCNCC1 37114363 JXLBMNFNBZQVBF-UHFFFAOYSA-N 199.338 2.583 0 40 AFAB Cc1cc(C)cc(C2=CCNCC2)c1 55232309 HQZKLAOFUNIYLZ-UHFFFAOYSA-N 187.286 2.680 0 40 AFAB in-vitro CC1(C)CCC[C@@](O)(C(F)(F)F)C1 70684481 LHYHVKHAARQLED-QMMMGPOBSA-N 196.212 2.880 0 40 AFAB CC(C)[C@H](C)NC(=O)C1CCCCC1 141046576 LOVCLTMRBJIHLK-JTQLQIEISA-N 197.322 2.727 0 40 AFAB CCCCC1CCC(CN)CC1 19804257 NIJLYVTWQJRRDE-UHFFFAOYSA-N 169.312 2.942 0 40 AFAB in-vitro CCC1(CC)OC(=O)c2ccccc21 34618782 UPWLZDAZAZFPKZ-UHFFFAOYSA-N 190.242 2.872 0 40 AFAB Cc1cc(NC2CCCC2)ccc1N 35277622 SAHDFGWNAWGVKM-UHFFFAOYSA-N 190.290 2.932 0 40 AFAB CC1(C)NCC[C@@H]1c1ccccc1F 51954960 JVWGFMCRLNEOTQ-SNVBAGLBSA-N 193.265 2.681 0 40 AFAB Cc1ccc(OCc2ccncc2)cc1 60250492 RLEAAEAIXCTSFN-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB C[C@@H]1CC[C@@H](c2ccccc2)NC1 70710135 IWCFBBFSWZZNCW-PWSUYJOCSA-N 175.275 2.747 0 40 AFAB in-vitro CC1=C[C@H]2C=C[C@@H]3C=C[C@H]1[C@H]23 71785638 NCKSEMZAJDGZDW-DBIOUOCHSA-N 144.217 2.551 0 40 AFAB CC=CCP(=O)(OCC)OCC 1857793686 KGWLPYVMUWAOJC-UHFFFAOYSA-N 192.195 2.829 0 40 AFAB CC(=O)c1ccc(C)c(Cl)c1 1591219 PREFXQVOGOGFHD-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB N[C@H]1CCCC[C@@H]1Cc1ccccc1 13495675 YOPIHDSNQOMRGC-OLZOCXBDSA-N 189.302 2.747 0 40 AFAB CCCCc1ccc(CCO)cc1 15441041 HYSNYIHIOABZFM-UHFFFAOYSA-N 178.275 2.564 0 40 AFAB CCCCCNCc1cccc(O)c1 19901505 YQJQKXLRJKQBSG-UHFFFAOYSA-N 193.290 2.672 0 40 AFAB CCC(CC)CNCc1ccco1 22148936 FHMZQJKUXYIZGT-UHFFFAOYSA-N 181.279 2.805 0 40 AFAB CC(=O)Oc1ccc2sccc2c1 34573503 HYPMZNIJCJSNFI-UHFFFAOYSA-N 192.239 2.827 0 40 AFAB COc1cc(Cl)c(O)c(Cl)c1 36372755 VMZNOEKGSGWAQS-UHFFFAOYSA-N 193.029 2.708 0 40 AFAB in-vitro CN[C@@H](Cc1ccc(F)cc1)C(C)C 37467894 DEWJBBAPGXIXNI-LBPRGKRZSA-N 195.281 2.612 0 40 AFAB in-vitro CC(C)C(=O)c1ccccc1F 39426524 CFPCPJUPRZFPPA-UHFFFAOYSA-N 166.195 2.664 0 40 AFAB C[C@@H]1CCCc2ccccc2[C@H]1N 43649755 OJUDKQMJOKWXNL-SKDRFNHKSA-N 175.275 2.659 0 40 AFAB in-vitro Fc1cccc2c1C1(CCC1)CN2 47844102 UGTOPGDNTREJMX-UHFFFAOYSA-N 177.222 2.673 0 40 AFAB in-vitro O=C(O)C1(CC2CC2)CCCCC1 71256950 SOHYRWYYABDZMB-UHFFFAOYSA-N 182.263 2.822 0 40 AFAB Fc1ccc(C2=NCCCC2)cc1 72221841 BSJWFZCNURBHIM-UHFFFAOYSA-N 177.222 2.799 0 40 AFAB COc1cccc(NCC2CCC2)c1 83141693 SDBFWMHTYZIKFC-UHFFFAOYSA-N 191.274 2.907 0 40 AFAB Cc1ccc([C@](C)(O)C2CC2)s1 84006853 USPZVKFKHJWVTO-SNVBAGLBSA-N 182.288 2.674 0 40 AFAB CC[C@H](N)[C@H]1C=CCc2ccccc21 85345183 JBSTWEXKDRCOHB-STQMWFEESA-N 187.286 2.620 0 40 AFAB Fc1cc(-c2ccn[nH]2)ccc1Cl 102507290 APAVURNMBHMJQI-UHFFFAOYSA-N 196.612 2.869 0 40 AFAB C=Cc1nc(C(F)(F)F)cs1 218732832 GJWCKGJWTKRLKQ-UHFFFAOYSA-N 179.166 2.805 0 40 AFAB CC1(C)CC(=O)c2cccc(F)c2N1 306145247 XMTPRJVRZGMUOM-UHFFFAOYSA-N 193.221 2.603 0 40 AFAB in-vitro CC(C)c1ccc2ncccc2c1N 575422441 GAFPTGDIFKYODM-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB CCCC[C@@H](C(=O)O)[C@H](C)CC 1586766 NCCMIKWCMJTUSB-RKDXNWHRSA-N 172.268 2.924 0 40 AFAB C[C@@H]1OC2(CCCC2)OCC1(C)C 1667385 YAIAQJDANYUUML-VIFPVBQESA-N 184.279 2.718 0 40 AFAB CCC[C@H]1OCC(C)(C)[C@H](C)O1 1677042 PGGPGJZFNBSTKO-IUCAKERBSA-N 172.268 2.574 0 40 AFAB Cc1c(C)c(C)c(O)c(C)c1C 1678140 WALBTDFSFTVXII-UHFFFAOYSA-N 164.248 2.934 0 40 AFAB Fc1ccc(-c2ccno2)c(F)c1 2578080 AWWPOAOBEPJBQE-UHFFFAOYSA-N 181.141 2.620 0 40 AFAB in-vitro CC[C@@H](C)Oc1ccccc1[C@@H](C)N 20217287 KZORPINZZLFDLH-NXEZZACHSA-N 193.290 2.884 0 40 AFAB CC(C)(C)[C@@H]1CCCC[C@H]1C(=O)O 32157484 FVPFFBYHXHQMCY-RKDXNWHRSA-N 184.279 2.924 0 40 AFAB Oc1ccccc1C1=CCCC1 39240333 RQAOZVMFUOJORU-UHFFFAOYSA-N 160.216 2.960 0 40 AFAB CSc1cc2[nH]cnc2cc1Cl 45238606 YRUKBEZDODUAEN-UHFFFAOYSA-N 198.678 2.938 0 40 AFAB Cc1cc(-c2cccnc2F)ccn1 98175329 NTETVDLARDGOFJ-UHFFFAOYSA-N 188.205 2.591 0 40 AFAB CC[C@H](CN(C)C)c1ccccc1 2043282 UMAKZNFESLTKKX-LLVKDONJSA-N 177.291 2.742 0 40 AFAB C[C@H](c1ccccc1)[C@H]1CCCCN1 72208036 GLIKSOKQYXUSLR-DGCLKSJQSA-N 189.302 2.932 0 40 AFAB C=C/C=C\CCCC 83316542 QTYUSOHYEPOHLV-ALCCZGGFSA-N 110.200 2.919 0 40 AFAB S=c1[nH]c2cccc(Cl)c2[nH]1 85398987 KQUTVWJWZYTKLM-UHFFFAOYSA-N 184.651 2.879 0 40 AFAB CC(=O)N(CC(C)C)c1cccs1 96102446 PHEZMPKBLDLNPU-UHFFFAOYSA-N 197.303 2.757 0 40 AFAB CC[C@H](O)Cc1ccc(Cl)c(C)c1 96543492 FPQRLESKJJFJSU-JTQLQIEISA-N 198.693 2.962 0 40 AFAB CC(C)(C)c1cc(F)cc(C=O)c1 98213715 YJHLPVRRCMLBFU-UHFFFAOYSA-N 180.222 2.936 0 40 AFAB CC[C@](C)(C(=O)O)c1cccc(F)c1 107186566 YVFNCPUZLWUUBQ-NSHDSACASA-N 196.221 2.578 0 40 AFAB C[C@H]1OC(C)(c2ccccc2)O[C@@H]1C 1693686 WMAYHUYATQWWQA-NXEZZACHSA-N 192.258 2.683 0 40 AFAB CC(C)(C)N1Cc2ccccc2C1=N 4186631 ZZWYEQQXXTYJJM-UHFFFAOYSA-N 188.274 2.626 0 40 AFAB Cc1ccc(CC[C@H](C)N)cc1C 11631306 XVUOZHIHDIGBCL-NSHDSACASA-N 177.291 2.583 0 40 AFAB Cc1ccc(C(C)C)c(C=O)c1O 14982917 LLVQQQQUKUEOOW-UHFFFAOYSA-N 178.231 2.637 0 40 AFAB CCC/C(=C\CC(C)C)C(=O)O 16611426 FOIGSDIYHCXVLE-VQHVLOKHSA-N 170.252 2.844 0 40 AFAB Clc1cc(Cl)c2ncccc2n1 32234148 BXXUGCOGJVNBKY-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB in-vitro CCC[C@H](CN)c1ccc(F)cc1 40541656 IODPHOCWDVDRFU-SNVBAGLBSA-N 181.254 2.668 0 40 AFAB c1ccc(CNCCC2CC2)cc1 49730518 WHDZWIFTARSARQ-UHFFFAOYSA-N 175.275 2.576 0 40 AFAB Cc1cc(C2=NCCC2)cnc1Cl 72217762 UKHHFEIPYVUBGS-UHFFFAOYSA-N 194.665 2.626 0 40 AFAB Cc1ccc(C[C@]2(C)CCCN2)cc1 85698459 PBZSQOFKAMEMGC-ZDUSSCGKSA-N 189.302 2.680 0 40 AFAB in-vitro C1CN[C@H](C[C@@H]2C[C@H]3CC[C@H]2C3)C1 101271521 BMNFIOJZHXIOJO-BJDJZHNGSA-N 179.307 2.565 0 40 AFAB in-vitro CC(C)c1cc(N)cc(Cl)c1O 146889639 YFUHZUIHRIGBPL-UHFFFAOYSA-N 185.654 2.751 0 40 AFAB Cc1cc(CN2CCCCC2)c(C)[nH]1 226033065 OFSFXHQSDYNIQG-UHFFFAOYSA-N 192.306 2.617 0 40 AFAB CCN1OC(C)(C)[C@H]2CC[C@@H](C)C[C@@H]21 4720778 OVLKBJBVASLXKU-VWYCJHECSA-N 197.322 2.837 0 40 AFAB CCCNCC1CCCCC1 6659080 HIAYJLWFQQQPGR-UHFFFAOYSA-N 155.285 2.566 0 40 AFAB in-vitro N[C@@H]1C[C@H]1c1cccc2ccccc12 29046428 QSBCZQISIPLNNT-QWHCGFSZSA-N 183.254 2.654 0 40 AFAB Cc1cc2ccc(Cl)nc2nc1C 36381080 UGCYTVXGDJABAZ-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB Fc1nc(Cl)c(Cl)s1 39208374 JUJKHNGOLSJBEQ-UHFFFAOYSA-N 172.011 2.589 0 40 AFAB CSc1ccc(Cl)cc1C=O 84918131 SBTCGVVBXKUUPA-UHFFFAOYSA-N 186.663 2.874 0 40 AFAB CCc1ccc([C@@H]2C[C@H]2[C@H](C)N)cc1 108021041 MRLDOPQNZJDFKE-XDTLVQLUSA-N 189.302 2.700 0 40 AFAB Cc1c(C(F)F)cccc1[C@@H](C)N 1857794924 WMJXYSBKKAHNMT-SSDOTTSWSA-N 185.217 2.952 0 40 AFAB CO[P@](C)(=O)OC1CCCCC1 12358648 UXITUBFQUAHYSL-LBPRGKRZSA-N 192.195 2.805 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1ccccc1F 20594332 HSIBNRGQVQHQQD-VHSXEESVSA-N 178.206 2.518 0 40 AFAB CCn1c(SC)nc2ccccc21 34783721 PVCVAJLEQGWHRX-UHFFFAOYSA-N 192.287 2.778 0 40 AFAB CC[C@H](C)NCCc1cccc(F)c1 36778629 VLQXVXHUKKIUAT-JTQLQIEISA-N 195.281 2.756 0 40 AFAB C[C@H]1NCCc2c(Cl)cccc21 50682645 UDSDLWRHYHPJBU-SSDOTTSWSA-N 181.666 2.547 0 40 AFAB Nc1cc(C(F)F)ccc1Cl 82163862 XNOKRCUPTFRUTN-UHFFFAOYSA-N 177.581 2.860 0 40 AFAB in-vitro Cc1cc(OC(C)C)cc(C)c1C=O 83224920 XBUXQSIJUSWDOH-UHFFFAOYSA-N 192.258 2.903 0 40 AFAB C[C@@H]1C=C[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 95878004 VRLWYYZVFNNMET-XXFSISAASA-N 146.233 2.631 0 40 AFAB O[C@@H]1CCC[C@@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C1 100934266 MNXVGUCFLBZRQY-VEGXAWMVSA-N 194.318 2.974 0 40 AFAB Cc1cc(C)c(N)c(NCC(C)C)c1 223775800 MTNPBGQIOJIEPY-UHFFFAOYSA-N 192.306 2.954 0 40 AFAB CCC[C@H](C)OC(=O)CC(C)C 32167582 DUJBVANUBSYWGF-VIFPVBQESA-N 172.268 2.764 0 40 AFAB CC[C@H](C)Oc1cccc(C)c1N 35283500 FNIGSKWZFOQPLL-VIFPVBQESA-N 179.263 2.755 0 40 AFAB Oc1ccc2ccc(F)c(F)c2c1 40448830 ZMVMIRGSTHRUHP-UHFFFAOYSA-N 180.153 2.824 0 40 AFAB CCc1nc2cc(F)ccc2o1 62498535 KFURGRRJIRKXAF-UHFFFAOYSA-N 165.167 2.529 0 40 AFAB Cc1ccnc2c(C)cc(F)cc12 85399654 JOAYICVAYZSLGG-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB Cc1ccc(C[C@@H](C)O)cc1Cl 96543470 PCTBNGXPQXZLDK-MRVPVSSYSA-N 184.666 2.572 0 40 AFAB C/C=C\[C@@H]1OC[C@H](c2ccccc2)O1 104367351 LSKYREUSLGULTE-GBHJXGPPSA-N 190.242 2.677 0 40 AFAB c1ccc([C@@H]2C[C@@H]2c2cc[nH]n2)cc1 575424446 ZXRHVGJRWVSMPI-QWRGUYRKSA-N 184.242 2.681 0 40 AFAB C[C@H](c1ccccc1)n1cccc1C=O 8729294 VNZNJKMGHKDHLM-LLVKDONJSA-N 199.253 2.910 0 40 AFAB CC(C)Cc1ccc(C(=O)O)s1 12394715 QKSXJQJLJNLEPE-UHFFFAOYSA-N 184.260 2.645 0 40 AFAB in-vitro Fc1ccc([C@H]2CO2)cc1Cl 20078309 VUAQOERANOXMJB-MRVPVSSYSA-N 172.586 2.550 0 40 AFAB Cc1ccc(N)c(Cl)c1C 38887950 DHHUBEJZMCSLFT-UHFFFAOYSA-N 155.628 2.539 0 40 AFAB c1ccc([C@@H](NC2CC2)C2CC2)cc1 41045534 BZRUGAZCUVPEMP-CYBMUJFWSA-N 187.286 2.890 0 40 AFAB c1ccc2[nH]c(NC3CCC3)nc2c1 52211565 MGTDDHUMVRBBNN-UHFFFAOYSA-N 187.246 2.527 0 40 AFAB CN[C@@H](C)/C=C/c1c(F)cccc1F 70452988 SOOQXHZHMKYVLV-CZEYKFRCSA-N 197.228 2.586 0 40 AFAB C/C=C\[C@H](C)CCC 71782871 SVGLFIBXFVQUQY-HORMHSFOSA-N 112.216 2.999 0 40 AFAB CC[C@@]12[C@@H](C)[C@@H]1C2(C)C 71785541 MWNNOABXDFJZFF-LKEWCRSYSA-N 124.227 2.689 0 40 AFAB CC1CC(COc2cccc(N)c2)C1 85391621 YXYONVRCDFTRRX-UHFFFAOYSA-N 191.274 2.694 0 40 AFAB Cc1ccc(Cl)cc1C[C@H](C)O 96543469 UHENTRIIZXMDCC-QMMMGPOBSA-N 184.666 2.572 0 40 AFAB Cc1ccc(O)c(C)c1Cl 114548323 BQMOUSPMWQFEPF-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB COc1ccccc1C(F)F 143857731 WWEUIZYTBGFTAP-UHFFFAOYSA-N 158.147 2.633 0 40 AFAB CCc1ccc(NC(C)=O)cc1C 409291 OUXARLZHLGUCCQ-UHFFFAOYSA-N 177.247 2.516 0 40 AFAB CCOc1ccc2ccccc2c1N 1680649 TUOWYJFPLMIKCX-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB FC(F)=C(Cl)C(F)(F)F 2584361 YTCHAEAIYHLXBK-UHFFFAOYSA-N 166.476 2.896 0 40 AFAB Cc1ccc2cc(C)n(C)c2c1 8414242 YDGKKDDCAQKJNO-UHFFFAOYSA-N 159.232 2.795 0 40 AFAB CC(C)c1ccc([C@H](C)C(=O)O)cc1 13646161 DESVPZPAXGJCGM-VIFPVBQESA-N 192.258 2.998 0 40 AFAB in-vitro CCCCN[C@H]1CCC[C@@H](C)C1 19906936 KFJUEEKIJVBZSQ-MNOVXSKESA-N 169.312 2.955 0 40 AFAB CCCCN[C@H]1CCC[C@H](C)C1 19906938 KFJUEEKIJVBZSQ-QWRGUYRKSA-N 169.312 2.955 0 40 AFAB CC[C@H](C)Oc1ccc([C@H](C)N)cc1 20217286 QUNLZXAFJPPLDS-UWVGGRQHSA-N 193.290 2.884 0 40 AFAB Cc1cccc(C2=CC[C@@H](C)O2)n1 25628544 WQQQFMPSTRBUJT-SECBINFHSA-N 175.231 2.540 0 40 AFAB COc1cccc2ccnc(Cl)c12 34161736 VWDQQTNERKDLQH-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB CC[C@](C)(O)c1cc(F)cc(F)c1 55191855 RLUKIZCBXRBTIC-JTQLQIEISA-N 186.201 2.582 0 40 AFAB Cc1oc2ccc(C=O)cc2c1C 74309311 GFEKSRINNKUEIE-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB Nc1ccc(Cl)c(Cl)c1S 75581531 RPIGWTYSJFWGHN-UHFFFAOYSA-N 194.086 2.864 0 40 AFAB C1=CCC/C=C/CC1 100004054 VYXHVRARDIDEHS-FUPGCQEQSA-N 108.184 2.673 0 40 AFAB CSC(=N)c1c(C)cccc1C 197425217 XFXNKIKKUOTLKJ-UHFFFAOYSA-N 179.288 2.992 0 40 AFAB Cc1ncc2cc(Cl)sc2n1 265540571 GGCTWRMADRLMBN-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB COc1ccccc1[C@@H](O)C(C)(C)C 1598344 HNWGZBPWSQYULK-LLVKDONJSA-N 194.274 2.775 0 40 AFAB CCC[C@H](CC)CNC(C)C 2048732 KYRABQRGFKAFJE-JTQLQIEISA-N 157.301 2.811 0 40 AFAB Cc1ccc(NCC(F)F)cc1 37755813 JHBOYXBKRZKUOX-UHFFFAOYSA-N 171.190 2.672 0 40 AFAB CC(F)(F)c1ccccc1 59499419 DWCFBWPLRGQFLN-UHFFFAOYSA-N 142.148 2.798 0 40 AFAB in-vitro Cc1cccc(C[C@@]2(C)CCCN2)c1 85698606 HCEQMTFYAIBZRY-CYBMUJFWSA-N 189.302 2.680 0 40 AFAB in-vitro CCOc1c(C)cc(S)cc1C 95731693 BINWDSACIQXQOB-UHFFFAOYSA-N 182.288 2.991 0 40 AFAB CCCCO[C@@H]1CN[C@@H](CC(C)C)C1 217854455 UQWIEWOONIHIMB-RYUDHWBXSA-N 199.338 2.580 0 40 AFAB C[C@@H](N)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 242677091 SYHVXOTXZPIFPO-MWGHHZFTSA-N 181.323 2.796 0 40 AFAB CC(=O)[C@@H]1[C@H](C)C=C[C@H](C)[C@H]1C 253484928 KRJMZDJKKHPQDI-YSSBGUOXSA-N 166.264 2.670 0 40 AFAB C[C@H](Oc1cccc(Cl)c1)[C@@H]1CO1 256051310 IQAXUFQJCPICGV-XVKPBYJWSA-N 198.649 2.506 0 40 AFAB N=c1cc2cc(C3CC3)ccc2c[nH]1 1857793554 MRIBWQWWPGFXJB-UHFFFAOYSA-N 184.242 2.525 0 40 AFAB CCCCC[C@H](CO)CCC 2024203 YLQLIQIAXYRMDL-SNVBAGLBSA-N 158.285 2.975 0 40 AFAB in-vitro CSC1CCCCC1 2579160 QQBIOCGHCKNYGP-UHFFFAOYSA-N 130.256 2.682 0 40 AFAB CCCCC(=O)N1[C@@H](C)CC[C@H]1C 18098915 TWFWYOZYUAOZBA-AOOOYVTPSA-N 183.295 2.576 0 40 AFAB CCCN[C@H](C)C1CCCCC1 37184367 NKPYDKIYCJRIEA-SNVBAGLBSA-N 169.312 2.955 0 40 AFAB Cc1cc([C@](C)(O)C(C)C)ccc1F 55192030 KYMPYNSMUDVEAZ-GFCCVEGCSA-N 196.265 2.998 0 40 AFAB CC1(C)CCC(CC(=O)O)CC1 70654424 HIQKOCLKQSNITC-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB in-vitro FC1(F)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1(F)F 71782742 RKBDIAMXCKXCEJ-XZBKPIIZSA-N 192.155 2.709 0 40 AFAB Oc1cccc(/C=C/Br)c1 209853568 ZOBYKOQITZPVFN-SNAWJCMRSA-N 199.047 2.758 0 40 AFAB CSc1c(C=O)ccc(C)c1F 575710752 WRZZYFSVQQRLKC-UHFFFAOYSA-N 184.235 2.669 0 40 AFAB CC(=O)c1[nH]c2ccccc2c1C 242665 IPDDZZQGUXAJFL-UHFFFAOYSA-N 173.215 2.679 0 40 AFAB CCC(C)(C)[C@H]1CCCC[C@@H]1O 1577474 JKHLDPLGPPLIPU-UWVGGRQHSA-N 170.296 2.974 0 40 AFAB CCc1ccc2ccccc2c1N 1683080 XHOQGQOCVBMAFH-UHFFFAOYSA-N 171.243 2.984 0 40 AFAB CCOC(=N)Cc1ccccc1C 43560403 BEVCPPCNPJCWON-UHFFFAOYSA-N 177.247 2.551 0 40 AFAB CC[C@](C)(O)c1ccc(F)c(C)c1 55191881 ORFZGMHWHPBROA-NSHDSACASA-N 182.238 2.752 0 40 AFAB Cc1cccc2cc(C(=O)O)sc12 82891238 GRSRVFZGUQIYTP-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB in-vitro O=Cc1cccc2ccnc(Cl)c12 95616327 RBENJZULBCCIHO-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB Fc1cccc(F)c1-c1ccc[nH]1 196881448 QEASATDEASRUTM-UHFFFAOYSA-N 179.169 2.960 0 40 AFAB CC[C@H](C)C[C@@](C)(O)CC 5225476 NOSOEGQGQOMHBF-IUCAKERBSA-N 144.258 2.584 0 40 AFAB Cc1ccc(NC(=S)S)cc1 6522547 KJDAVSJXEYEFCD-UHFFFAOYSA-N 183.301 2.622 0 40 AFAB CC(=O)c1ccccc1C1CC1 16947996 NUWYDYWFGVVFEL-UHFFFAOYSA-N 160.216 2.767 0 40 AFAB CCCSc1ccc(C(=O)O)cc1 22219311 BKWLRLMBMBHNJG-UHFFFAOYSA-N 196.271 2.887 0 40 AFAB in-vitro CCNc1ccccc1SC 35023130 OLNVQVOKWQPMHG-UHFFFAOYSA-N 167.277 2.840 0 40 AFAB c1cnc(-c2c[nH]c3ccccc23)nc1 44029822 MYPVNQOSPUACOY-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB CCOc1cccc2c1CCCC2 72424484 HMEWVUKTEUFXBO-UHFFFAOYSA-N 176.259 2.964 0 40 AFAB CC[C@H](CC(=O)O)C(C)(C)C 82850011 HDHGJGWAJFTSJW-SSDOTTSWSA-N 158.241 2.533 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1C 218695282 UDQLWKHIOAJZIX-WDEREUQCSA-N 192.233 2.827 0 40 AFAB Cc1cccc2c1NC[C@@H]1C[C@H]21 258588827 TURGIJXMGPISMG-WPRPVWTQSA-N 159.232 2.524 0 40 AFAB CC(C)[C@@H](c1ccccc1)N(C)C 1632649 CWZPRYKKVKAJIU-LBPRGKRZSA-N 177.291 2.945 0 40 AFAB C[C@@](O)(c1ccc(Cl)cc1)C1CC1 2029646 OSFCGPVNQAPOHW-NSHDSACASA-N 196.677 2.958 0 40 AFAB CC(=O)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 4578274 XKCLIPLFEJSOAT-TUAOUCFPSA-N 196.290 2.908 0 40 AFAB O=C1CC[C@H]2CCc3cccc1c32 5085136 KEXODQAKDQJLQM-SECBINFHSA-N 172.227 2.693 0 40 AFAB NCc1ccc2c(c1)Cc1ccccc1-2 29345813 GYSPZWULTNUUEJ-UHFFFAOYSA-N 195.265 2.717 0 40 AFAB CCC[C@H](O)c1ccc(F)c(C)c1 32007588 GIAOFAAPHGUVJZ-NSHDSACASA-N 182.238 2.968 0 40 AFAB Cc1cc(Cl)c(O)c2ncccc12 33610359 ZIOISVUUZNUJNX-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB in-vitro CCC[C@H](NC)c1ccc(OC)cc1 35465604 UZLOSARPDOEUSI-LBPRGKRZSA-N 193.290 2.756 0 40 AFAB CCCC(=O)c1ccccc1OC 36179700 XLMQKIPKERJVHK-UHFFFAOYSA-N 178.231 2.678 0 40 AFAB O=C1c2ccccc2[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 39223926 YNXVRVCNNLPORR-PSJXJDHFSA-N 196.249 2.789 0 40 AFAB CC(C)(C)SC[C@H]1CCCCN1 43495290 RLBHSOSGEWQLQG-SECBINFHSA-N 187.352 2.660 0 40 AFAB CCCC(=O)c1cc(C)c(O)c(C)c1 59288831 PESZKJLGWPAJRN-UHFFFAOYSA-N 192.258 2.992 0 40 AFAB c1cc(C2=NCCCC2)cs1 72221687 JTXQHSQCZLIWCQ-UHFFFAOYSA-N 165.261 2.721 0 40 AFAB C[C@@H](N)c1c(F)ccc(Cl)c1F 95668191 UKEISJPGIGAFMV-SCSAIBSYSA-N 191.608 2.638 0 40 AFAB CC(C)OCc1cccc(S)c1 95738958 QYEPWVZKDWKHPM-UHFFFAOYSA-N 182.288 2.900 0 40 AFAB CO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1640792 ZRHVOKYSOWTPIG-IQJOONFLSA-N 168.280 2.848 0 40 AFAB O=C1CCCC[C@H]1[C@H]1CCCCC1=O 12341656 YFUSQWHVEGGTDW-AOOOYVTPSA-N 194.274 2.505 0 40 AFAB Cc1ccc(C)c(C2CCNCC2)c1 14629006 NWGUWTWPFOIODL-UHFFFAOYSA-N 189.302 2.770 0 40 AFAB in-vitro Cc1ccc(CNC(C)C)cc1F 34958928 IXCNWOMIWXEJQI-UHFFFAOYSA-N 181.254 2.632 0 40 AFAB CCCCOc1ccc(F)cc1C=O 37235129 KKESHXOGWVVWNR-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CCc1cccc(C2([C@@H](C)O)CC2)c1 95739174 XHKRMXJIQXTLCY-SNVBAGLBSA-N 190.286 2.661 0 40 AFAB Cc1c(N)cc(Cl)cc1Cl 95845568 OTCBGVAURJAJSJ-UHFFFAOYSA-N 176.046 2.884 0 40 AFAB [C-]#[N+]c1nc(C(F)(F)F)[nH]c1[N+]#[C-] 100030370 MPUXYNLQPUCMCK-UHFFFAOYSA-N 186.096 2.530 0 40 AFAB c1ccc(-c2nc3cc[nH]cc-3n2)cc1 101332067 QCCOXRFIKMEZOQ-UHFFFAOYSA-N 195.225 2.577 0 40 AFAB Cc1c(F)cccc1C(=O)C1CC1 149008523 RTRUNXHYWBVEQE-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB C[Si](C)(C)c1ccc(S)cc1 195940639 VRBACIQBENRHNL-UHFFFAOYSA-N 182.364 2.521 0 40 AFAB CN1CCC[C@H]1c1ccnc(Cl)c1 238292367 VDTPHLHZTNRONB-VIFPVBQESA-N 196.681 2.502 0 40 AFAB C1CC2CCC1CC2 2040896 GPRLTFBKWDERLU-UHFFFAOYSA-N 110.200 2.587 0 40 AFAB CC(C)(C)OC1C2CCC1CC2 2534427 XFWPUNKKVHXJGD-UHFFFAOYSA-N 168.280 2.990 0 40 AFAB CCCC(=O)N1CCCC[C@@H]1CC 5456131 IHCUOSILMQTAFN-JTQLQIEISA-N 183.295 2.578 0 40 AFAB C[C@H](O)[C@@H]1C[C@@H]1c1ccccc1Cl 20391888 PHARQUNQWNHBTG-UJNFCWOMSA-N 196.677 2.824 0 40 AFAB CCSc1cc(OC)cc(OC)c1 21988670 ICAGZKZXGFUVJX-UHFFFAOYSA-N 198.287 2.816 0 40 AFAB N[C@H]1CCC[C@H]1CCc1ccccc1 22129975 IHXFUYTXTVDHIK-STQMWFEESA-N 189.302 2.747 0 40 AFAB Cc1ccc2cccc(C(=O)O)c2c1 34120355 JTVOBWUGAKILQO-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB CC(C)Oc1ccccc1[C@@H](C)O 34143757 SQIRSCVITFKGIX-SECBINFHSA-N 180.247 2.527 0 40 AFAB Nc1ccc(C2CC2)cc1Cl 34152930 AXRUBPOKONMDEQ-UHFFFAOYSA-N 167.639 2.800 0 40 AFAB O=Cc1c(Cl)ccc(O)c1Cl 38866097 JDTZZOXWEJEADB-UHFFFAOYSA-N 191.013 2.512 0 40 AFAB C[C@H]1CNCc2ccc(Cl)cc21 39255907 JOJQDQBZQKZVNI-ZETCQYMHSA-N 181.666 2.547 0 40 AFAB CC(C)[C@H](CN)c1ccc(F)c(F)c1 41209796 MEHXILPKEBKSLJ-VIFPVBQESA-N 199.244 2.663 0 40 AFAB O=Cc1csnc1-c1ccccc1 80018521 RNJCQZKSTOBOGZ-UHFFFAOYSA-N 189.239 2.623 0 40 AFAB CC(C)c1c(Cl)ncnc1Cl 82473995 WGEQNVJAKYNYTM-UHFFFAOYSA-N 191.061 2.907 0 40 AFAB in-vitro CSCCCc1ccccc1 95740323 OUDRWNCUQNVVQR-UHFFFAOYSA-N 166.289 2.982 0 40 AFAB Cc1cc2c(cc1Cl)NCC2 95935968 ZAMJLADJGLXVOJ-UHFFFAOYSA-N 167.639 2.616 0 40 AFAB N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 148790173 YESNBFAEPGJCQQ-WUHRBBMRSA-N 187.286 2.527 0 40 AFAB CCC[C@](C)(N)C(C)(C)C 223100220 PHLYUBYGFWTGOW-VIFPVBQESA-N 143.274 2.550 0 40 AFAB Cc1cccc(C[C@H](C)CC(=O)O)c1 507860 OOAHVAKPAKCMHB-JTQLQIEISA-N 192.258 2.648 0 40 AFAB CNc1nc2cc(Cl)ccc2o1 1615422 JCDFYLCJMXKBNO-UHFFFAOYSA-N 182.610 2.523 0 40 AFAB CNc1ccc(C(C)C)cc1 1692482 RQZGOIJRSJWNRB-UHFFFAOYSA-N 149.237 2.852 0 40 AFAB CC[C@H](C(=O)O)c1ccc(Cl)cc1 2011465 CVZHTBMFVPENFE-VIFPVBQESA-N 198.649 2.918 0 40 AFAB in-vitro CCCc1ccc(C(C)=O)s1 2534808 PLKIJSVHAPBUMA-UHFFFAOYSA-N 168.261 2.903 0 40 AFAB CCCCC[C@H]1OC(=O)C[C@@H]1C 4748371 LOQFOBUZYRBURV-DTWKUNHWSA-N 170.252 2.518 0 40 AFAB CCc1nc2ccccc2c(=S)[nH]1 5677478 JHGVAZCNMCJXSO-UHFFFAOYSA-N 190.271 2.855 0 40 AFAB in-vitro c1csc(CNc2nccs2)c1 5945356 JIOWXOQSJFTPPL-UHFFFAOYSA-N 196.300 2.817 0 40 AFAB Cc1cccc(NC(=O)NC(C)C)c1 9254082 ONPVNVIYALFINR-UHFFFAOYSA-N 192.262 2.525 0 40 AFAB CCc1ccc(CNC(C)C)cc1 10436035 CQOMDJQMFPQVPW-UHFFFAOYSA-N 177.291 2.747 0 40 AFAB CCOC(=O)c1ccc(F)c(CC)c1 32914688 OWCOCXLSTDUPBP-UHFFFAOYSA-N 196.221 2.565 0 40 AFAB CCCC(=O)c1ccc(N(C)C)cc1 34364898 GHRVOSDNDVYSNK-UHFFFAOYSA-N 191.274 2.735 0 40 AFAB O=Cc1cc(Cl)cc(Cl)c1F 75914821 BJQXAFWKFUOOMO-UHFFFAOYSA-N 193.004 2.945 0 40 AFAB in-vitro CC(C)Cc1ccc(C[C@H](C)O)cc1 80342260 QPWJPZLAPHLWDU-NSHDSACASA-N 192.302 2.808 0 40 AFAB Cc1cc(C)c(CC(C)(C)O)cc1C 95729091 CIFNPLMLOHTEFP-UHFFFAOYSA-N 192.302 2.925 0 40 AFAB CC(=O)Sc1cccc(C)c1C 95731020 AMMIZSGABDSCKY-UHFFFAOYSA-N 180.272 2.942 0 40 AFAB CC(C)C(CN)(C(C)C)C(C)C 1600015 MEHWOCVPNCEIJO-UHFFFAOYSA-N 171.328 2.900 0 40 AFAB CC(C)CC(C)(O)CC(C)C 2563390 QSVYJSJPLCSACO-UHFFFAOYSA-N 158.285 2.830 0 40 AFAB C(=C\[n+]1ccccc1)\c1cccs1 4783050 DSCGMPTYLYMFLQ-TWGQIWQCSA-N 188.275 2.664 0 40 AFAB C[C@@H](Nc1ncccn1)c1ccccc1 20022551 BBARSZOTGRLDPD-SNVBAGLBSA-N 199.257 2.650 0 40 AFAB CC(C)c1cccc(Cl)n1 22009751 FISXDNFVHBWJLD-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB in-vitro CC[C@@H]1CCc2ccccc2N1 34266422 KBEJREJHQMPXJD-SNVBAGLBSA-N 161.248 2.823 0 40 AFAB in-vitro CCC[C@H](O)c1cccc(C)c1 37465439 RRFDOGZMJABFRE-NSHDSACASA-N 164.248 2.829 0 40 AFAB CC[C@@H](O)c1ccc(SC)nc1C 72224074 WYJCIHNPKZVBAT-SECBINFHSA-N 197.303 2.555 0 40 AFAB CCC(=O)CC(=O)c1ccc(C)s1 101835854 QIIBHXMACWZTGA-UHFFFAOYSA-N 196.271 2.608 0 40 AFAB CCCCOC(=O)N1CCCC[C@@H]1C 1569361 HBXFIENEPNATKS-JTQLQIEISA-N 199.294 2.798 0 40 AFAB C[C@H]1C[C@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1 3882818 VWFXPROOUAWFEE-HWUMTFDVSA-N 178.275 2.648 0 40 AFAB c1ccc(-c2ccc3nn[nH]c3c2)cc1 32206881 WXSBVEKBZGNSDY-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Nc1cc2ccccc2cc1F 39088889 JZGVRLIWZSQVMG-UHFFFAOYSA-N 161.179 2.561 0 40 AFAB Cc1ccc([C@@H](O)c2ccoc2)s1 40242351 SKNYDVJXAKUWPD-JTQLQIEISA-N 194.255 2.731 0 40 AFAB Cc1cc(C(=O)C(C)C)ccc1O 41200312 XUAUEZPWGJEQKU-UHFFFAOYSA-N 178.231 2.539 0 40 AFAB Cc1nc(-c2ccccc2)sc1N 50308763 LYUISGYCYRYZPX-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro O=C(O)c1cccc(-c2ccoc2)c1 68978161 DCAILKBZRXPEOL-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB Oc1c(Cl)cc(Cl)nc1Cl 71256380 DDABQOFKVFCCJC-UHFFFAOYSA-N 198.436 2.747 0 40 AFAB c1ccc2c(c1)SCc1cnoc1-2 104375273 WFUBBGWFNNZXRY-UHFFFAOYSA-N 189.239 2.947 0 40 AFAB in-vitro CC1(C)C=Cc2cc(O)ccc2N1 140421475 UTJNALJLCRVAHA-UHFFFAOYSA-N 175.231 2.610 0 40 AFAB CCC[C@H](C)NC(=O)c1ccoc1C 225869262 ZPGGKPMRGIOCLA-QMMMGPOBSA-N 195.262 2.506 0 40 AFAB CCOC(=O)Nc1ccc(C)s1 113103 XVNQVXMJPWZOAI-UHFFFAOYSA-N 185.248 2.625 0 40 AFAB CCC[C@H](O)c1ccccc1OC 1621056 HQFDIBDPUWTEJY-JTQLQIEISA-N 180.247 2.529 0 40 AFAB C[C@@H]1CC(C)(C)O[C@H](c2ccco2)O1 1696997 SJVWZQYXFRLYQR-PSASIEDQSA-N 196.246 2.882 0 40 AFAB c1nc2ccc3c4c(ccc([nH]1)c24)CC3 5338216 LGTOXDCMOZMYAA-UHFFFAOYSA-N 194.237 2.815 0 40 AFAB CCCC[C@@H](N)c1ccc(OC)cc1 19415327 MAQCJIYQOOBEKW-GFCCVEGCSA-N 193.290 2.885 0 40 AFAB in-vitro CCOc1ccccc1NC(C)C 19772339 BXQGPBFTWDCSTL-UHFFFAOYSA-N 179.263 2.906 0 40 AFAB Nc1cccc(NC2CCCC2)c1 34959039 YDXPGOZWKPAYLT-UHFFFAOYSA-N 176.263 2.623 0 40 AFAB in-vitro Nc1ccc(Cl)cc1-n1cccc1 37483996 QOKNVTYZFLBMCY-UHFFFAOYSA-N 192.649 2.713 0 40 AFAB in-vitro c1ccc(SC[C@@H]2CCCN2)cc1 39075034 PHVDMEQASCADMJ-JTQLQIEISA-N 193.315 2.531 0 40 AFAB CCCC(=O)[C@@H]1C[C@H](CC)CCC1=O 43651597 QSWURCLHZPKNOK-ZJUUUORDSA-N 196.290 2.751 0 40 AFAB Cc1ccccc1[C@@H](N)C(F)(F)F 45206687 HBPCGCQLMHJYHR-MRVPVSSYSA-N 189.180 2.557 0 40 AFAB in-vitro Fc1cccc(O[C@H]2CCCCO2)c1 72220877 KUGYAQQUEKLTJF-NSHDSACASA-N 196.221 2.731 0 40 AFAB CCSc1ccc(OC)cc1OC 95729788 HLURNHSQKABLMU-UHFFFAOYSA-N 198.287 2.816 0 40 AFAB C[C@H](c1ccccc1)n1ccc(C=O)c1 116842787 SNOOFBZPQAMZKU-LLVKDONJSA-N 199.253 2.910 0 40 AFAB O=Cc1ccc2c(Cl)ccnc2c1 146038233 NTLCAGGRCRJARZ-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB Cc1ccnc(NC[C@H]2CC[C@H]2C)c1 256054086 UWXODMYUDIRJHL-GHMZBOCLSA-N 190.290 2.848 0 40 AFAB CCCCCc1ccc(NN)cc1 1529089 NQXRBSHZHVXZSN-UHFFFAOYSA-N 178.279 2.705 0 40 AFAB in-vitro Cc1ccc2c(C(=O)O)cccc2c1 1571201 CQEFVJGDGBHWKH-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB in-vitro CCc1cc(O)cc(C)c1Cl 1690105 KOIPGHKKJDOUNZ-UHFFFAOYSA-N 170.639 2.916 0 40 AFAB in-vitro Cc1cccc(N2CCCCC2=O)c1 2524448 DMTXXYNTNVIJAE-UHFFFAOYSA-N 189.258 2.512 0 40 AFAB CC[C@@H](C)NCc1cccc(F)c1F 35223349 WCELYCHPRKZUSM-MRVPVSSYSA-N 199.244 2.853 0 40 AFAB CC(C)CC[C@H]1CCC[C@@H]1N 42397761 RXSOQOARVNFVCY-ZJUUUORDSA-N 155.285 2.550 0 40 AFAB in-vitro COc1cc(F)ccc1C(F)F 47203506 ZTMNUKZGXIRNAG-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB CC[C@@H](OC)c1ccc(C(C)=O)cc1 72219868 JMXFPYXCDLUBFN-GFCCVEGCSA-N 192.258 2.987 0 40 AFAB CO[C@H](C)c1ccc(S)cc1 72220230 SQQRVGKNJSYSJO-SSDOTTSWSA-N 168.261 2.683 0 40 AFAB Cc1ccc([C@@H]2C[C@@H]2c2cc[nH]n2)cc1 575422890 JYIDZYXACVPARA-RYUDHWBXSA-N 198.269 2.989 0 40 AFAB C[C@@H]1OC(C)(c2ccccc2)O[C@H]1C 1693687 WMAYHUYATQWWQA-UWVGGRQHSA-N 192.258 2.683 0 40 AFAB CCOC(=O)[C@@H]1C(=C(C)C)CC[C@@H]1C 3846072 BBAPLWXMGDNNPA-ONGXEEELSA-N 196.290 2.932 0 40 AFAB Cc1ccc(C(=O)C(C)(C)C)nc1 22003892 XQKVFRRITWOVHF-UHFFFAOYSA-N 177.247 2.619 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1ccc(C)cc1 31829275 RSRIUYJBNCLNQB-RYUDHWBXSA-N 174.243 2.688 0 40 AFAB Cc1nc2ncccc2c(C)c1C 60257750 AOFCFXXNZZZQNZ-UHFFFAOYSA-N 172.231 2.555 0 40 AFAB CC(C)c1ccc(F)cc1N 85398992 UQWXLYSGVCNXFC-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB CCO[C@@H](C[C@@H]1CCCCN1)C(C)C 96530061 UXLPEJGILKKKPK-RYUDHWBXSA-N 199.338 2.580 0 40 AFAB CC1=Nc2ccccc2[C@@H]1C 100037046 WTKQWMXNMCDOKI-SSDOTTSWSA-N 145.205 2.896 0 40 AFAB CCC(=O)OCCC1CCCCC1 1687388 NSRPTJUYGXZXEC-UHFFFAOYSA-N 184.279 2.910 0 40 AFAB Cc1c(C)c(C)c(CN)c(C)c1C 4323627 SKSAJXRVVUDTKL-UHFFFAOYSA-N 177.291 2.687 0 40 AFAB in-vitro C1=C[C@@]23CCC[C@@H]2C[C@@H]1C3 71785896 LBSCDIMGEJTYKZ-OPRDCNLKSA-N 134.222 2.753 0 40 AFAB CC1(C)CCc2sc(CN)cc2C1 72312142 QFTHGGBSIUUZJT-UHFFFAOYSA-N 195.331 2.722 0 40 AFAB in-vitro CSc1nc2ccc(C)cc2o1 116992628 JFEUORRSQKXCBD-UHFFFAOYSA-N 179.244 2.858 0 40 AFAB CC[C@H]1Sc2ccccc2NC1=O 259788 LOQBNBMYVUDPHC-MRVPVSSYSA-N 193.271 2.509 0 40 AFAB Cc1ccc2cc(C(=O)O)ccc2c1 330260 VOCNMTIGMYPFPY-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB CC[C@@H](C)C(=O)Nc1ccc(F)cc1 365370 AWRKHMDZPRHWDN-MRVPVSSYSA-N 195.237 2.810 0 40 AFAB Nc1ccc2c(c1)Cc1c(F)cccc1-2 1673262 IVTOGTCHWXYMEG-UHFFFAOYSA-N 199.228 2.979 0 40 AFAB CC(C)CCC[C@@H](C)CC(=O)O 1694722 DGGBNSXAFVNQJU-SECBINFHSA-N 172.268 2.924 0 40 AFAB CC[C@@H](C(=O)O)c1ccc(Cl)cc1 2011466 CVZHTBMFVPENFE-SECBINFHSA-N 198.649 2.918 0 40 AFAB in-vitro CC(C)(C)CCCCCO 2578819 IOFUAVGBFVXDAO-UHFFFAOYSA-N 144.258 2.585 0 40 AFAB Oc1cccc2ccc(=S)[nH]c12 16925931 UJASZVHDIGKVOK-UHFFFAOYSA-N 177.228 2.603 0 40 AFAB Cc1cc(F)ccc1[C@@](C)(O)C1CC1 55192130 YJXFHQOLPCTTHI-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB CNc1coc(-c2ccccc2F)n1 100275215 UEIXSAJNHMWHPP-UHFFFAOYSA-N 192.193 2.522 0 40 AFAB Nc1ccc(-c2ccccc2)cc1C=O 216538473 POYWLYBNNLYPOP-UHFFFAOYSA-N 197.237 2.748 0 40 AFAB COc1c(O)ccc(Cl)c1Cl 1854013 YQDGZRGOCDIQJQ-UHFFFAOYSA-N 193.029 2.708 0 40 AFAB CC(=O)OC(C)=C=C(C)C(C)C 3848403 DQONRLYFTGNXFU-UHFFFAOYSA-N 168.236 2.655 0 40 AFAB CC(C)Sc1ccc(Cl)nn1 15829622 BMIOHDPZNFMJEH-UHFFFAOYSA-N 188.683 2.631 0 40 AFAB in-vitro CC[C@H](C)Nc1ccc(OC)cc1 19772156 DOZUZCUKDUMHHG-VIFPVBQESA-N 179.263 2.906 0 40 AFAB Oc1ccccc1[C@H]1CCCS1 34292017 XBKUEXUFTWWRON-SNVBAGLBSA-N 180.272 2.960 0 40 AFAB C[C@@]1(CCc2ccccc2)CCCN1 85698110 HFMITVUQVZXAIX-ZDUSSCGKSA-N 189.302 2.761 0 40 AFAB in-vitro C1CC2(C1)CC(CNCC1CC1)C2 242592194 OLVABDYKDXKAIU-UHFFFAOYSA-N 179.307 2.566 0 40 AFAB Fc1cccc(F)c1-n1cccc1 159294 DJHAIKNLYUBPDP-UHFFFAOYSA-N 179.169 2.756 0 40 AFAB CCCCCOc1cccc(CO)c1 20031820 VLSZDEBEZDGANB-UHFFFAOYSA-N 194.274 2.748 0 40 AFAB Cc1ccc(C)c(S)c1C 34371381 XVSJTVAPLGSCSK-UHFFFAOYSA-N 152.262 2.901 0 40 AFAB CN[C@@H](c1ccccc1)C(C)C 35117345 JWEORWDKFFDSLK-LLVKDONJSA-N 163.264 2.603 0 40 AFAB in-vitro CCC[C@H](C(=O)O)c1cccs1 41202692 CTGUSISEJDXMDV-ZETCQYMHSA-N 184.260 2.716 0 40 AFAB CCCCN(C)c1ccc(N)cc1C 57381074 LTGXRDDKEUKHQP-UHFFFAOYSA-N 192.306 2.814 0 40 AFAB Cc1occc1CNCC1CCCC1 85396403 YPEDWCYTADQWSB-UHFFFAOYSA-N 193.290 2.868 0 40 AFAB Cc1ccc2c(C)ccnc2c1F 85399637 MPNUKQJSZIGJMK-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB CCC/C=C\C(C)C 90416814 CYEZJYAMLNTSKN-SREVYHEPSA-N 112.216 2.999 0 40 AFAB Cc1ncc2ccccc2c1C 167777234 KDLXZHGHEBBSMB-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB Cc1ccc2cc(CO)ccc2c1 2538939 QMVKKYLKTADYNN-UHFFFAOYSA-N 172.227 2.641 0 40 AFAB CCCNc1ccccc1OCC 6920243 BWWYHJBKZRGSLM-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB COc1ccc(-c2nccs2)cc1 34455225 LRPLPGGILHNNFA-UHFFFAOYSA-N 191.255 2.819 0 40 AFAB CC[C@@H](N)c1ccc(F)cc1C 39951889 NUROPEITPIZKEL-SNVBAGLBSA-N 167.227 2.544 0 40 AFAB CC[C@H](C)c1csc(NC)n1 57218626 ALTAXXCEOOIOEX-LURJTMIESA-N 170.281 2.698 0 40 AFAB in-vitro O[C@H]1CCCc2[nH]c3ccccc3c21 58827318 TYKWLDFXWDPHRF-NSHDSACASA-N 187.242 2.538 0 40 AFAB Cc1cccc([C@@H]2CCCCN2C)n1 72211091 VCOSGFHROUDCCY-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB COc1ccc2c(c1)NCC[C@@H]2C 82398202 AXXIBDJPCRUVDM-QMMMGPOBSA-N 177.247 2.614 0 40 AFAB Cc1c(Cl)cccc1N(C)C 82712900 QQAWSFFBRWWLOE-UHFFFAOYSA-N 169.655 2.714 0 40 AFAB Nc1ncc(C2CCCCC2)s1 83428755 SOFLDPBWJJOWOK-UHFFFAOYSA-N 182.292 2.773 0 40 AFAB Cc1cc(C2([C@H](C)O)CC2)ccc1F 84355635 UTKJMCNCMMAROB-VIFPVBQESA-N 194.249 2.547 0 40 AFAB Cc1c(F)cccc1C1([C@@H](C)O)CC1 95739178 HXEQKNXATJRFOA-SECBINFHSA-N 194.249 2.547 0 40 AFAB c1ccc(N2Cc3ccccc3C2)nc1 137619134 YEIKOPVJXJNNOE-UHFFFAOYSA-N 196.253 2.602 0 40 AFAB CC(C)CCN1CSCSC1 215849196 YXXRCRJGTFFCKW-UHFFFAOYSA-N 191.365 2.687 0 40 AFAB Oc1nsc2cc(Cl)ccc12 2164 POPOYOKQQAEISW-UHFFFAOYSA-N 185.635 2.655 0 40 AFAB in-man C/C=C(/C)C(=O)OCC/C=C/CC 32131198 JNWQKXUWZWKUAY-BAGHCZIJSA-N 182.263 2.852 0 40 AFAB Cc1cc(C)cc(CNC2CC2)c1 36923696 KBEGVIIFHOTVMV-UHFFFAOYSA-N 175.275 2.555 0 40 AFAB Clc1nc(-c2ccccn2)cs1 61714193 NYZRBZKUQURPIO-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCC(F)(F)C(F)(F)F 97436551 NVSXSBBVEDNGPY-UHFFFAOYSA-N 148.074 2.594 0 40 AFAB CC(=O)C[C@@H](C)CC(C)C 2563391 YXFDTUKUWNQPFV-QMMMGPOBSA-N 142.242 2.648 0 40 AFAB CCCCNCc1cccc(C)c1 5973581 WCFIZXRUMMCIQK-UHFFFAOYSA-N 177.291 2.885 0 40 AFAB CCCCCOc1ccccc1N 6859318 IOEQZAIBXFYINW-UHFFFAOYSA-N 179.263 2.838 0 40 AFAB CCOc1ccc2c(ccn2C)c1 6870567 ABTJVCRBFLFVQJ-UHFFFAOYSA-N 175.231 2.577 0 40 AFAB OCCCCC1=CCCCC1 33376529 NVXOIBBZTHELSQ-UHFFFAOYSA-N 154.253 2.649 0 40 AFAB Cc1cccc([C@](C)(O)C2CC2)c1 37462812 AORDJBKQRALIQK-GFCCVEGCSA-N 176.259 2.613 0 40 AFAB CC(C)c1cc(N)ccc1F 39088531 AEWMVMHKUNCBIR-UHFFFAOYSA-N 153.200 2.531 0 40 AFAB in-vitro FC(F)c1cccs1 39647125 FPDSDYKMADXYRK-UHFFFAOYSA-N 134.150 2.686 0 40 AFAB CCc1ccc(OC)cc1Cl 148645918 VKJUTYNFDZFJRY-UHFFFAOYSA-N 170.639 2.911 0 40 AFAB C=Cc1ccc(C)c(C)c1 2012278 PMZXJPLGCUVUDN-UHFFFAOYSA-N 132.206 2.946 0 40 AFAB in-vitro Nc1cc(Cl)ccc1OC(F)F 2529872 PXJADXBJPQYBFZ-UHFFFAOYSA-N 193.580 2.524 0 40 AFAB in-vitro CCCCN1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4721585 PQIMOMBLIVOHTI-MPZDIEGVSA-N 191.318 2.540 0 40 AFAB CC1=C[C@@H](C)[C@H](CN(C)C)[C@H](C)C1 5527940 WNWZCRBTVSIPOX-UTUOFQBUSA-N 181.323 2.786 0 40 AFAB S=c1cc(-c2ccccc2)nc[nH]1 7995113 SPLYFJBPBALION-UHFFFAOYSA-N 188.255 2.806 0 40 AFAB S=c1ccc(-c2ccccc2)n[nH]1 13483168 YMDKCNJGCMBUQC-UHFFFAOYSA-N 188.255 2.806 0 40 AFAB in-vitro Cc1ccc2nc(C(F)F)[nH]c2c1 41043044 FZVFPXGXFTURKL-UHFFFAOYSA-N 182.173 2.809 0 40 AFAB C1CCN=C(C2CCCCC2)NCC1 41104933 WIENZDMZQWBKQU-UHFFFAOYSA-N 194.322 2.739 0 40 AFAB Cc1ccc([C@H]2CCC[C@@H]2N)cc1 60714085 RQLKKCBXVXGQSE-NEPJUHHUSA-N 175.275 2.590 0 40 AFAB in-vitro N[C@H]1CC[C@@H]1c1ccccc1Cl 68575787 LHHIHKIVABTZCO-SCZZXKLOSA-N 181.666 2.545 0 40 AFAB in-vitro CC(=O)Cc1ccc2ccoc2c1 77272393 YNSIZPUOBNXWNC-UHFFFAOYSA-N 174.199 2.564 0 40 AFAB in-vitro CC(C)(C)c1cccc(S)c1N 82728865 ABHURCURWRXQTN-UHFFFAOYSA-N 181.304 2.855 0 40 AFAB COc1c(C)cc(C(C)(C)O)cc1C 95739207 SDKLOKIITHRABG-UHFFFAOYSA-N 194.274 2.539 0 40 AFAB COc1c(F)cccc1C(=O)C(C)C 307320210 OOFMSXKZEVFIQM-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CC(=O)c1ccc(C(C)(C)C)cc1N 52066 PEIHHQGZBIZTPZ-UHFFFAOYSA-N 191.274 2.769 0 40 AFAB CCCCSC(=S)S 1627217 QLTQROJDYKELLI-UHFFFAOYSA-N 166.336 2.734 0 40 AFAB CC(C)[C@H]1O[C@H](C)CC(C)(C)O1 1871751 CTWWMRDOMMKHMV-BDAKNGLRSA-N 172.268 2.573 0 40 AFAB C/C=C/C(F)=C(F)F 2526261 GINRQJQYVSIGAP-NSCUHMNNSA-N 122.089 2.640 0 40 AFAB Fc1ccc(-n2cc[nH]c2=S)cc1 2528146 GWYZXHXGBADGGC-UHFFFAOYSA-N 194.234 2.674 0 40 AFAB in-vitro Nc1ccc(-c2ccccc2)cc1N 2539187 KYEFUIBOKLKQPD-UHFFFAOYSA-N 184.242 2.518 0 40 AFAB CC(C)[C@@H]1O[C@H](C)CC(C)(C)O1 5052112 CTWWMRDOMMKHMV-RKDXNWHRSA-N 172.268 2.573 0 40 AFAB NCC12CC3C[C@H](CC[C@H](C3)C1)C2 5282943 QGNRHBLFLYQRBO-ZYANWLCNSA-N 179.307 2.552 0 40 AFAB O=C(NC1CCCC1)C1CCCCC1 6185560 ATYMNKZNPVXLCW-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB CC1=CCCC(C)(C)[C@H]1CC(=O)O 34179845 BTSNEEWHODTUJD-VIFPVBQESA-N 182.263 2.844 0 40 AFAB CCOC(=O)c1cccc(Cl)c1C 39416839 NJMSJJSJDDCPBG-UHFFFAOYSA-N 198.649 2.825 0 40 AFAB Cc1occc1CNCCC(C)C 85396539 WBHUKQGVLMINFD-UHFFFAOYSA-N 181.279 2.724 0 40 AFAB CSc1cc(C)cc(C=O)c1 209811774 KCRCLDWMURVVNB-UHFFFAOYSA-N 166.245 2.529 0 40 AFAB CCc1ccc(C(=O)O)n1[C@@H](C)CC 226022080 BHHSOPSVOCRODC-QMMMGPOBSA-N 195.262 2.720 0 40 AFAB CCCC12CCC(O)(CC1)CC2 976686 IWEZNQVRJZTFLL-UHFFFAOYSA-N 168.280 2.872 0 40 AFAB c1coc(-c2cnc3ccccc3n2)c1 1722417 IPMMKFQRNWXFSW-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB CCC(=O)c1cc(CC)ccc1O 2573987 OYDWDJIBKKHEJM-UHFFFAOYSA-N 178.231 2.547 0 40 AFAB in-vitro C[C@@H](CCN)c1ccccc1Cl 41202506 NHOHXUXXKMXWSC-QMMMGPOBSA-N 183.682 2.792 0 40 AFAB CN[C@H](C)CCc1ccc(F)cc1F 50885202 OALYNMIXIIAFHT-MRVPVSSYSA-N 199.244 2.505 0 40 AFAB NC[C@H]1CCCC[C@@H]1c1ccccc1 59714344 KTGOIKRSPMISTP-CHWSQXEVSA-N 189.302 2.919 0 40 AFAB Cc1cc(N)nc2c(Cl)cccc12 72206415 RYOGKKYIXKKBSL-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCC(=O)c1cnc(Cl)c(C)c1 72225858 HJDGGVKJNFOWPA-UHFFFAOYSA-N 183.638 2.636 0 40 AFAB C[C@@H]1CO[C@H]([C@H](C)c2ccccc2)O1 100825049 KHLVXMUGPANNQD-FOGDFJRCSA-N 192.258 2.552 0 40 AFAB endogenous,in-man Oc1ccc(C(F)F)cc1Cl 107267876 UEOOTEHJIAJGLL-UHFFFAOYSA-N 178.565 2.983 0 40 AFAB Cc1cc(C)c(N)c(NC(C)C)c1 140372791 WPBJRHSAQABJME-UHFFFAOYSA-N 178.279 2.706 0 40 AFAB CCCNCc1ccn(C(C)C)c1 223692000 RDVMWWHUYCNCHO-UHFFFAOYSA-N 180.295 2.569 0 40 AFAB CCc1cc2c(Cl)ncnc2s1 502269 IYTRSBKGPIDYHI-UHFFFAOYSA-N 198.678 2.907 0 40 AFAB in-vitro CC(=O)OC[C@H]1[C@H](C=C(C)C)C1(C)C 1663790 OTWVMTYIYNDIOQ-QWRGUYRKSA-N 196.290 2.788 0 40 AFAB C[C@@H](Nc1ccccn1)c1ccco1 3885555 USNHDBZHLJXKIW-SECBINFHSA-N 188.230 2.848 0 40 AFAB in-vitro CC/C=C(\CCC)[C@@H](CC)C(N)=O 16921229 UTKNHQWQZYLCNM-TTZKWOQHSA-N 183.295 2.634 0 40 AFAB CC1(C)CC[C@H](N)c2ccccc21 19727466 PQWSVQOVSHHKNZ-NSHDSACASA-N 175.275 2.758 0 40 AFAB c1ccc2c(c1)CCC[C@H]2c1ncc[nH]1 29046506 BLXFHJKHZWXNDP-GFCCVEGCSA-N 198.269 2.878 0 40 AFAB in-vitro C=CC1=C[C@H]2C=C[C@@H]3C=C[C@H]1[C@H]23 71786016 QRRSVXFRVNKQIF-KKOKHZNYSA-N 156.228 2.717 0 40 AFAB FC1(F)C[C@H]1c1ccccc1 79328742 DLBYCBMQDZFUIJ-QMMMGPOBSA-N 154.159 2.809 0 40 AFAB F/C(=C/C(F)F)C(F)(F)F 97436558 LTVIWHSKXRWJJN-OWOJBTEDSA-N 164.048 2.667 0 40 AFAB CCOC(=O)C=C(C)c1ccccc1 1857775742 BSXHSWOMMFBMLL-UHFFFAOYSA-N 190.242 2.653 0 40 AFAB CCCC[C@H](/C=C/C(=O)O)CC 1653248 RTSYTZNKRVDRRT-FCZSHJHJSA-N 170.252 2.844 0 40 AFAB O=C1CC2=CCCCc3cccc1c32 1701415 WLDVAHFETNKKDD-UHFFFAOYSA-N 184.238 2.993 0 40 AFAB O=C(c1ccc(F)cc1F)C1CCC1 2514342 SFUBSOCKJIWUSM-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB Cc1ccc([C@H](C(=O)O)C2CC2)cc1 19726457 WBFXOVCUTNVXQE-NSHDSACASA-N 190.242 2.573 0 40 AFAB Clc1ccc2c(Cl)cnnc2c1 34084204 NINQYOWDHNSQQS-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB in-vitro Cc1cccc(CNC(C)C)c1C 36923300 YJKJPFYQEFOGDK-UHFFFAOYSA-N 177.291 2.801 0 40 AFAB Cc1ccc2c(c1)NCCS2 38873272 NGAFATULOVAGQX-UHFFFAOYSA-N 165.261 2.513 0 40 AFAB Clc1cccc(-c2cnc[nH]2)c1 39132756 YAJYVAFOVNSPBQ-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB CC(C)c1ccccc1[C@H](C)O 75853338 HDGKECNHQTVLTQ-VIFPVBQESA-N 164.248 2.863 0 40 AFAB c1cnc2c(c1)ncc1cscc12 480998 WDFKTFVCJNTGCB-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB CC(=O)[C@H](C)Oc1ccc(Cl)cc1 1399899 UXTBBGMAUUPHCT-QMMMGPOBSA-N 198.649 2.696 0 40 AFAB CC[C@H](C)NCc1ccccc1F 8326789 YMNDDCDZEXRZEW-VIFPVBQESA-N 181.254 2.714 0 40 AFAB in-vitro CC(C)N[C@H]1CCCC[C@H]1C 19880405 UPHMFGWCRAJMPC-ZJUUUORDSA-N 155.285 2.563 0 40 AFAB C[C@H]1CCC[C@H](C)C1NC1CC1 22143108 AXZUCHFKKQGHPR-IUCAKERBSA-N 167.296 2.563 0 40 AFAB COc1ccc([C@@](C)(O)C(C)C)cc1 37415683 ZLCGGSFVQNTBDS-LBPRGKRZSA-N 194.274 2.559 0 40 AFAB CC(C)(C)n1ccc(C(F)(F)F)n1 77868379 SJPJRACIVGKRDQ-UHFFFAOYSA-N 192.184 2.657 0 40 AFAB CC(C)CNCCCC1CCC1 96528597 YSYANSSVJPPYJX-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB Oc1ccc2c(c1)C1(CCC1)CCN2 238706872 VULCSOPPTLPNTB-UHFFFAOYSA-N 189.258 2.630 0 40 AFAB Cc1ccc2sc(C)nc2c1 388065 XHANCLXYCNTZMM-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB in-vitro CC[C@H](C)[C@@H]1CC[C@H](O)C[C@@H]1C 4404265 DHABNXHDJUVRGL-NAKRPEOUSA-N 170.296 2.830 0 40 AFAB Cc1cc(C)c([C@@H](C)O)cc1C 12506406 HETNQTUDBNSWTI-SNVBAGLBSA-N 164.248 2.665 0 40 AFAB CCCCCC[C@@H]1OCCN1CC 31638377 CXAYIKLEVLGDHU-NSHDSACASA-N 185.311 2.635 0 40 AFAB CC(C)(C)[C@H]1CCCC[C@H]1C(=O)O 32157487 FVPFFBYHXHQMCY-BDAKNGLRSA-N 184.279 2.924 0 40 AFAB CC(C)COc1ccccc1[C@H](C)O 35626772 XONVOLDNYQVZAA-JTQLQIEISA-N 194.274 2.775 0 40 AFAB Cc1ccccc1OC[C@@H]1CCCO1 70233537 CKRJRWLVWLNURC-NSHDSACASA-N 192.258 2.553 0 40 AFAB Cc1cc(C)c2nc(N)cc(C)c2c1 72206410 GEJBEBWEHVSGKD-UHFFFAOYSA-N 186.258 2.742 0 40 AFAB CCC[C@H](OC)c1ccc(N)cc1 72220299 KJEITHPTHUICBW-NSHDSACASA-N 179.263 2.756 0 40 AFAB CC(C)[C@H]1CCC[C@@H](N)CC1 83437079 VXEVPIVWDPNFBM-VHSXEESVSA-N 155.285 2.550 0 40 AFAB in-vitro NCC12CC3C[C@@H](CC[C@H](C3)C1)C2 100748501 QGNRHBLFLYQRBO-QYNFOATHSA-N 179.307 2.552 0 40 AFAB CC(C)(F)c1cccnc1Cl 142899799 RDRSCRKWVRFRQG-UHFFFAOYSA-N 173.618 2.940 0 40 AFAB COc1cc(F)c(C(F)F)c(F)c1 306943998 WRNCTUAWSAGUCW-UHFFFAOYSA-N 194.127 2.911 0 40 AFAB O=Cc1cc(F)cc2ccsc12 1083812523 NJDSBLBCFHCUEH-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB C[C@H]1CC(=O)c2cc(Cl)ccc2O1 40010 USFKUIJPHNSYGN-LURJTMIESA-N 196.633 2.694 0 40 AFAB CC[C@H](C)NCCc1cccs1 19949430 QZTBJMXIUFWSPT-VIFPVBQESA-N 183.320 2.679 0 40 AFAB CC[C@@H](C)Oc1cccc(C)c1N 35283498 FNIGSKWZFOQPLL-SECBINFHSA-N 179.263 2.755 0 40 AFAB Cc1ccc([C@@H](N)C2CCCC2)o1 43609699 JENIPKUBWPSVHM-NSHDSACASA-N 179.263 2.778 0 40 AFAB CC[C@@H](O)Cc1ccc(C)c(C)c1 49669342 MVELTVCHNHIXRP-GFCCVEGCSA-N 178.275 2.617 0 40 AFAB N[C@H]1CC[C@H](c2ccc(Cl)cc2)C1 57489846 VLWUANCHXYIWIX-ONGXEEELSA-N 195.693 2.935 0 40 AFAB Oc1ccc(Cl)c(N2CCCC2)c1 60238727 RHGWPGMEKQRXRW-UHFFFAOYSA-N 197.665 2.646 0 40 AFAB CSCCC(=O)c1ccccc1F 69984126 SQPFIGRCQJODQO-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB CCc1ccc([C@@H]2CCOC2)cc1 72194215 RDMIJKBOGKZXDL-GFCCVEGCSA-N 176.259 2.753 0 40 AFAB Nc1nsc2cccc(Cl)c12 83965257 ADWGJRRSHRRTLE-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB ClC1=CCc2ccccc2N1 100056973 LLKLHEFLPDOFEY-UHFFFAOYSA-N 165.623 2.735 0 40 AFAB Cc1ccc2c(Cl)nccc2c1N 142054948 HGPNXRQQKNCLMI-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB Cc1cc(Cl)c2ncc(O)cc2c1 230982409 IVEAFDZICXWKIG-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB CCCOc1ccc(NCC)cc1 19738175 AAYDNJSTPQFOLZ-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB CCN1CCCC[C@H]1c1ccncc1 72211040 BKXWBLMBEXDYKG-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB C=Cc1cnc(N2CCCC2)c(C)c1 72222446 JLLWPTQBZVFROU-UHFFFAOYSA-N 188.274 2.633 0 40 AFAB [C-]#[N+]c1ccccc1Cl 95698260 DRNNMKBEVALIPU-UHFFFAOYSA-N 137.569 2.891 0 40 AFAB in-vitro CCCOc1cc(C=O)ccc1C 95732333 SDUYNBNGDBBHIM-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB Cc1cccc(C=O)c1OCC(C)C 165259625 ZFFFTKFGABHEFV-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB CCc1ccc(C)[nH]c1=S 1683082 NIZPFGDZXXLTTM-UHFFFAOYSA-N 153.250 2.615 0 40 AFAB CCCC[C@H](O)c1ccco1 1694436 STWDQEIZZCPMLA-QMMMGPOBSA-N 154.209 2.503 0 40 AFAB O=C(CCc1cccc(F)c1)C1CC1 2517363 KWVLAEYOUCATTD-UHFFFAOYSA-N 192.233 2.737 0 40 AFAB C[C@H]1OC2(CCCC2)OCC1(C)C 4777817 YAIAQJDANYUUML-SECBINFHSA-N 184.279 2.718 0 40 AFAB Clc1cccc2c1CC[C@H]1O[C@@H]21 16083201 ZJZWKTAMXHPWGL-ZJUUUORDSA-N 180.634 2.726 0 40 AFAB C[C@H](O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20391904 IMFGFUBUTCEIME-BKDNQFJXSA-N 196.677 2.824 0 40 AFAB c1ccc2c([C@@H]3CCNC3)cccc2c1 26493213 KTMCVZGLGDBGJZ-GFCCVEGCSA-N 197.281 2.917 0 40 AFAB in-vivo CS[C@](C)(CC(=O)C1CC1)C1CC1 40166282 MTDFCALFDCPYIZ-LLVKDONJSA-N 198.331 2.887 0 40 AFAB CN1CC[C@@H](c2ccccc2Cl)C1 60313472 IQJLAVTULNFDLE-SECBINFHSA-N 195.693 2.759 0 40 AFAB Nc1ccccc1C1CCC1 72193183 GVUSZKQHJNXTGN-UHFFFAOYSA-N 147.221 2.536 0 40 AFAB Cc1[nH]c(=O)ccc1SC(C)(C)C 72224813 PVIRUHGLOBGPOQ-UHFFFAOYSA-N 197.303 2.574 0 40 AFAB C[C@@H](O)c1cccc(Cl)c1F 82815817 QTHNHXVMPXXQSP-RXMQYKEDSA-N 174.602 2.532 0 40 AFAB in-vitro CCn1cc(N[C@@H]2CCC[C@@H]2C)cn1 83390278 KKOUZSFDLKOJCK-GXSJLCMTSA-N 193.294 2.504 0 40 AFAB Cc1cc(S)cc(C)c1F 95740311 LXTXFUXEFFNJHF-UHFFFAOYSA-N 156.225 2.731 0 40 AFAB [C-]#[N+]c1cc(F)c(F)cc1F 104395533 GVQRATDQPXVJGR-UHFFFAOYSA-N 157.094 2.655 0 40 AFAB C[C@H]1CC[C@@H]1CNc1cccnc1 256052816 OUKZCGFBHHGXPQ-VHSXEESVSA-N 176.263 2.540 0 40 AFAB Fc1ncccc1-c1ccccc1 2598967 YSVOLINPRQFGOB-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB C=CC(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1 4804891 ZMTBGVBNTHTBEC-NXEZZACHSA-N 196.290 2.930 0 40 AFAB C[C@@]12OCCC[C@H]1[C@H]1CCCC[C@H]12 5103412 YDTQJDFLIHSVFR-USZNOCQGSA-N 180.291 2.992 0 40 AFAB CCCC[C@H](CC)[C@H](O)CC 5225491 VXSHGJKAEKIELL-VHSXEESVSA-N 158.285 2.974 0 40 AFAB CCCc1ccc(CCC(=O)O)cc1 5432171 WRBXYOSHIVEUNT-UHFFFAOYSA-N 192.258 2.656 0 40 AFAB CC1(C)CCC[C@@]2(C)OC(=O)C[C@H]12 14722804 IGSYVKHPYSDDQD-LDYMZIIASA-N 182.263 2.518 0 40 AFAB CCC[C@H](N)c1ccc(C)cc1 19421909 KONSGDUJYXXYMT-NSHDSACASA-N 163.264 2.795 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 34973053 KKVBPWIPDGRNMV-VHSXEESVSA-N 196.196 2.657 0 40 AFAB CC(=O)c1ccc(-c2ccccc2)cn1 41208984 LRAHSIJOXHGDRW-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB C[C@@H]1C(C)(C)[C@H]2CC[C@]1(C(=O)O)C2 72207045 FMKMKFNTVVWXLE-FYBVGQRMSA-N 182.263 2.533 0 40 AFAB CC(C)CCNCC1CC(C)C1 85392873 INDKEUNVLRSAMK-UHFFFAOYSA-N 169.312 2.668 0 40 AFAB CCSC1=NC(C)(C)C[C@@H](C)O1 338274 LBFMRAUCPFQHLE-SSDOTTSWSA-N 187.308 2.683 0 40 AFAB C[C@@H]1CCC[C@@H](CCO)CC1 1562261 RTDQNBGTIROCLY-NXEZZACHSA-N 156.269 2.585 0 40 AFAB C[C@H](c1ccccc1)C(C)(C)O 1690130 XXGXYJJUPNMOCT-SECBINFHSA-N 164.248 2.561 0 40 AFAB CC(C)(C)NCc1ccc(F)c(F)c1 22141461 LXUGHJKZEGPTLY-UHFFFAOYSA-N 199.244 2.853 0 40 AFAB Cc1ccc(-c2ccc(Cl)nn2)o1 26420561 VTLLRLIRPLSNNF-UHFFFAOYSA-N 194.621 2.698 0 40 AFAB Cc1ccnc2ccc(F)cc12 36381081 BGTFVZDPIQRVRY-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB CC(C)(C)c1ccc2c(c1)NCCO2 49453939 LUSRIPQNKKAVEW-UHFFFAOYSA-N 191.274 2.788 0 40 AFAB CCN1CCC[C@H]1c1ccncc1C 72219506 JTIJCXXKDJPGSE-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB CC(C)N1CCC[C@@H]1c1ccco1 72221546 CZZTYWXEPILSHQ-SNVBAGLBSA-N 179.263 2.825 0 40 AFAB CC[C@H](O)c1cccc(Cl)c1F 82815894 HMHURBVMAYTKBB-QMMMGPOBSA-N 188.629 2.923 0 40 AFAB in-vitro Cc1csc(C2CCC2)n1 95093894 TWBNOXSWNZIVJJ-UHFFFAOYSA-N 153.250 2.719 0 40 AFAB CC(C)c1cn2nc(Cl)ccc2n1 167938752 UFDNBSNTXWIELZ-UHFFFAOYSA-N 195.653 2.506 0 40 AFAB in-vitro OCc1c(F)cc(Cl)cc1Cl 306428114 LZUBSPAUXRAIST-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB CCCOCc1ccccc1 1845499 RPTKMZRQBREOMV-UHFFFAOYSA-N 150.221 2.613 0 40 AFAB C[C@H](c1ccc(F)cc1)N1CCCC1 3389703 SDTXBSWCEXDMHT-SNVBAGLBSA-N 193.265 2.983 0 40 AFAB C/C=C/[C@H]1OCC(C)(C)[C@H](C(C)C)O1 4804267 XYVOPPDFTDZQRJ-JYLGIWJRSA-N 198.306 2.986 0 40 AFAB O=C(Cc1ccccc1)C1CCCC1 32008059 HRTOGRYKCYADLD-UHFFFAOYSA-N 188.270 2.988 0 40 AFAB Cc1ccc(N2CCCCC2)cc1N 32008322 FJKVVIALTHZRGM-UHFFFAOYSA-N 190.290 2.568 0 40 AFAB Cc1cccc(C)c1[C@@H]1CCCN1 40442590 XDBWPROXDXLPDU-NSHDSACASA-N 175.275 2.728 0 40 AFAB in-vitro CCC(C)(C)[C@H]1CC[C@H](CO)C1 79669900 RCSWZJFKCUIVNR-UWVGGRQHSA-N 170.296 2.831 0 40 AFAB CCSc1ccc2c(c1)OCO2 91302020 WZDLXSPXDIKODX-UHFFFAOYSA-N 182.244 2.527 0 40 AFAB O=Cc1cc(F)c2ccsc2c1 1083812480 IBTHRUBYBNQQNX-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CC(C)=CC(=O)N(C(C)C)C(C)C 1668402 YBKCZMXVZADQMJ-UHFFFAOYSA-N 183.295 2.598 0 40 AFAB O=C(CC1CCCC1)NC1CCCC1 12977129 KYJGFNMLVHAYQJ-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB CCOCCCN[C@@H]1CCCC[C@H]1C 19962819 SJZNTXQJEUDLBX-VXGBXAGGSA-N 199.338 2.581 0 40 AFAB CC1=C[C@H](C)CCC1 82074723 XTCMQAVNRXZBRH-SSDOTTSWSA-N 110.200 2.753 0 40 AFAB Fc1cccc(-n2cc[nH]c2=S)c1 3888363 BMCFCDCBHCVAIC-UHFFFAOYSA-N 194.234 2.674 0 40 AFAB in-vitro S=c1[nH]c2c([nH]1)-c1ccccc1C2 5731563 UUMACJHMYICLHS-UHFFFAOYSA-N 188.255 2.643 0 40 AFAB Cc1ccc2c(c1C)O[C@H](C)CC2=O 35741223 FUQGBFSQMDXNFM-MRVPVSSYSA-N 190.242 2.657 0 40 AFAB OCc1c(Cl)ccc(Cl)c1F 38529767 VGTKYVUXLJVEPF-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB CC1=C[C@H](C)C[C@H](/C=C/C(=O)O)C1 44201215 WKCSFGCEXAIEPE-PVXSWLFQSA-N 180.247 2.620 0 40 AFAB COC[C@@H](C)Nc1ccccc1Cl 53172269 SSDRHFLVVORMTC-MRVPVSSYSA-N 199.681 2.787 0 40 AFAB N[C@@H]1CCCc2sc(Cl)cc21 60076813 ZBRYZWSSXVHDNF-ZCFIWIBFSA-N 187.695 2.738 0 40 AFAB in-vitro CC[C@@](C)(O)c1cccc(F)c1C 95739087 KEEQGYZFCJEOMD-LLVKDONJSA-N 182.238 2.752 0 40 AFAB FC(F)(F)Oc1ccc[nH]c1=S 96308598 MRCZOOKSIZVPIZ-UHFFFAOYSA-N 195.165 2.643 0 40 AFAB C[C@H]1CC[C@H]1CNc1ccncc1 256050181 DBKCYQBASZPIDV-UWVGGRQHSA-N 176.263 2.540 0 40 AFAB NCc1ccsc1-c1ccccc1 4114031 UHJFBABZCMDIFD-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB C/C=C\C=C/COC(=O)C(C)(C)C 5217992 FFDIGVRJGHXYSE-ISTTXYCBSA-N 182.263 2.708 0 40 AFAB COC(=O)/C=C\c1ccc(Cl)cc1 16978953 IIBXQGYKZKOORG-DAXSKMNVSA-N 196.633 2.526 0 40 AFAB CNCCCc1ccc(C(C)C)cc1 19785243 WZYADCJQGUQWOC-UHFFFAOYSA-N 191.318 2.962 0 40 AFAB O=C(O)/C=C/c1ccc(C2CC2)cc1 83823325 ZEKSWKQALDVANW-FPYGCLRLSA-N 188.226 2.662 0 40 AFAB Cc1ccc([C@@H]2CCCCC2=O)nc1 85400072 YRWUJCGCIDOPKX-JTQLQIEISA-N 189.258 2.617 0 40 AFAB CC(C)(/C=C/c1ccccc1)C(=O)O 1567415 AQDYAWVKFNARNE-CMDGGOBGSA-N 190.242 2.811 0 40 AFAB CCCCCC1(C)OCCCO1 1583896 MGRVXEDBWUQYDW-UHFFFAOYSA-N 172.268 2.720 0 40 AFAB S=C(S)c1ccccc1S 1724833 HNNASZNAJPEYRW-UHFFFAOYSA-N 186.326 2.581 0 40 AFAB CCCC[C@H](CC)CN(C)C 2581955 OQADVBLQZQTGLL-JTQLQIEISA-N 157.301 2.764 0 40 AFAB C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-] 4709219 ABSQKQKOEFDZTI-VOTSOKGWSA-N 197.621 2.978 0 40 AFAB in-vitro C/C=C\C=C\COC(=O)C=C(C)C 5218004 VYUCYAFXDYNKFS-SCFJQAPRSA-N 180.247 2.628 0 40 AFAB CCC[C@H](C)C(=O)N1CCCC[C@@H]1C 5591447 JLABTPWOSMJXHO-QWRGUYRKSA-N 197.322 2.824 0 40 AFAB CCn1cc(C=O)c2cc(C)ccc21 76815711 BFGBGPRTTNFHDS-UHFFFAOYSA-N 187.242 2.782 0 40 AFAB Fc1cc(Cl)cc(C(F)(F)F)n1 95761972 NNZZJPHSGMVJMT-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB CN[C@@H]1Cc2cccc3cccc1c23 215996764 KWKBUWUYJQVBIC-GFCCVEGCSA-N 183.254 2.656 0 40 AFAB C[C@H](O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 242522209 IMFGFUBUTCEIME-SWPVVBRQSA-N 196.677 2.824 0 40 AFAB C=Cc1cnc2c(Cl)nccc2c1 1857794374 RUBAKWSVGRTJBW-UHFFFAOYSA-N 190.633 2.926 0 40 AFAB CC(C)C(=O)NC(C)(C)CC(C)(C)C 1688230 ZRWQTKBBQBIAHL-UHFFFAOYSA-N 199.338 2.973 0 40 AFAB CCCCCCC(C)(C)CO 2508110 KEXGXAGJHHCTKD-UHFFFAOYSA-N 158.285 2.975 0 40 AFAB C[C@H](O)CC[C@@H]1CC=CCC1 4748364 GQBLGWKADKBNOT-VHSXEESVSA-N 154.253 2.504 0 40 AFAB Cc1cnc2c(c1)oc1cc(C)cnc12 5541664 GDPAXYFLWBQGOJ-UHFFFAOYSA-N 198.225 2.993 0 40 AFAB CC[C@@H](C)Oc1ccc(O)cc1 34174375 ODJNFFWBHMBEMA-MRVPVSSYSA-N 166.220 2.570 0 40 AFAB Clc1cccc(N2CCCCC2)n1 42783653 RLCPWOMTHWJBGU-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB Cc1cc(F)ccc1C(=O)C(C)C 55199432 AFRRCVWHCZNDLT-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB CC[C@H](C)C(=O)N(C)C1CCCCC1 58430759 HZBIBTFINCACFH-JTQLQIEISA-N 197.322 2.824 0 40 AFAB CNc1ccc(-c2nccs2)cc1 62796552 DMSFXKKIONFSTN-UHFFFAOYSA-N 190.271 2.852 0 40 AFAB FC(F)=CCC(F)(F)F 64370170 CNPABLOPKKSAMM-UHFFFAOYSA-N 146.058 2.719 0 40 AFAB Fc1cccc(F)c1OC(F)F 95215421 WUEGXTQCXQHKOM-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB CCc1c(Cl)cnc(N)c1Cl 98175462 SBQYAWJLHAWWRV-UHFFFAOYSA-N 191.061 2.533 0 40 AFAB COC(=O)[C@]1(C)CC[C@H](C)C1(C)C 217714286 ZAHOBZAGWNSKDW-KWQFWETISA-N 184.279 2.622 0 40 AFAB CC(=O)CCc1ccc(Cl)cc1 1555457 NHWRHEOCEWDYPJ-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB in-vitro CCCCCC(=O)c1cccnc1 39275404 OGQXWVNTTGSIKG-UHFFFAOYSA-N 177.247 2.845 0 40 AFAB Cc1cccc2c1[C@@H](C)C[C@@H]2O 82618408 WIEMTFAKDUDBLL-WPRPVWTQSA-N 162.232 2.536 0 40 AFAB in-vitro Cc1ccc(NC2CCCC2)cn1 96033322 HMVHNZSKRPDWIE-UHFFFAOYSA-N 176.263 2.745 0 40 AFAB CC1CCC2(CC1)O[C@H](C)[C@@H](C)O2 1566516 HRKSYKPUURBUCZ-NXEZZACHSA-N 184.279 2.717 0 40 AFAB C[C@@H]1CCO[C@@](C)(c2ccccc2)O1 1677982 IEMPCBXAXIHJBR-ZYHUDNBSSA-N 192.258 2.685 0 40 AFAB CC1CCC2(CCNCC2)CC1 1698137 PBGFUFGXIARTRP-UHFFFAOYSA-N 167.296 2.566 0 40 AFAB CCC(Cl)(Cl)Cl 2013257 AVGQTJUPLKNPQP-UHFFFAOYSA-N 147.432 2.767 0 40 AFAB C[C@](O)(c1ccc(Cl)cc1)C1CC1 2029648 OSFCGPVNQAPOHW-LLVKDONJSA-N 196.677 2.958 0 40 AFAB Cc1ccc(-c2cc(N)on2)c(C)c1 3704509 JKTVJJPNQSFFDB-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro c1cc([C@H]2CCCCN2)cs1 3734814 UHVATRZTCVVMRN-SECBINFHSA-N 167.277 2.563 0 40 AFAB CCCNc1cc(C)ccc1OC 19914539 MMQRFEFVLVWALN-UHFFFAOYSA-N 179.263 2.826 0 40 AFAB Cc1ccc([C@H](N)C(C)C)c(C)c1 19971360 IHRSMIIGKOIKJE-GFCCVEGCSA-N 177.291 2.959 0 40 AFAB C[C@@H](N)[C@H]1C[C@@H]1c1ccccc1Cl 20391899 UKRJLUKQGRFAPQ-SZEHBUNVSA-N 195.693 2.791 0 40 AFAB CCCNc1cccnc1Cl 36983005 GYLWBLAPXJFFID-UHFFFAOYSA-N 170.643 2.557 0 40 AFAB CC(C)N[C@@H](C)C1CCCCC1 37186254 NPPZYRYJLGDVAJ-JTQLQIEISA-N 169.312 2.953 0 40 AFAB CS[C@@H](C)C(=O)c1ccc(C)cc1 38064071 NYUUBSVOQJHROD-VIFPVBQESA-N 194.299 2.929 0 40 AFAB F/C(Br)=C/C(F)(F)F 64220200 FVPSNVVHINDDKH-OWOJBTEDSA-N 192.937 2.755 0 40 AFAB CCCOc1c(CO)ccc(C)c1C 95095218 OPVIWKYSJALZBT-UHFFFAOYSA-N 194.274 2.585 0 40 AFAB CC(=O)Sc1cc(F)cc(F)c1 95730972 HCFRVFWXQWESPL-UHFFFAOYSA-N 188.198 2.603 0 40 AFAB O=C(O)c1cc2sccc2cc1F 257994935 LDDTXEUQQHAUEA-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB CO[C@H](C)[C@@H]1C[C@@H]1c1ccccc1 575423243 LMPIWOXSYAQBDD-ADEWGFFLSA-N 176.259 2.825 0 40 AFAB C=CC(=O)Nc1ccc(C)c(Cl)c1 374858 RAHPHHZVDSTENL-UHFFFAOYSA-N 195.649 2.773 0 40 AFAB CCC(=O)Nc1ccc(CC)cc1 1016958 LKNFCBOZWHSNEJ-UHFFFAOYSA-N 177.247 2.598 0 40 AFAB COc1ccc2cc(C(C)=O)oc2c1 2004862 HRRSGAXMWLEMKX-UHFFFAOYSA-N 190.198 2.644 0 40 AFAB CC(C)[C@H](C)NCCc1ccccc1 2027692 HZFWBUZCMODGSB-LBPRGKRZSA-N 191.318 2.863 0 40 AFAB CCCCC/C=C/COC(C)=O 2384589 MBRLTLPMVMFRTJ-BQYQJAHWSA-N 170.252 2.686 0 40 AFAB CCC[C@@H](O)c1cccc(OC)c1 4071876 VRLWWGJERFQPOY-LLVKDONJSA-N 180.247 2.529 0 40 AFAB C1=C\CC[C@H]2N[C@H]2C/C=C\CCC/1 38181718 UIYNAADRNXBQOX-YABASSKXSA-N 177.291 2.793 0 40 AFAB CCc1cc(Cl)c(OC)c(C=O)c1 42784147 RBBOLYJQVGNAJA-UHFFFAOYSA-N 198.649 2.724 0 40 AFAB Clc1nc(-c2ccccc2)co1 91695843 WZZRJXYIRGYIKA-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB in-vitro Cc1ccc(Cl)c2sc(N)nc12 2455739 KZDLRPCFYGSRNU-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB in-vitro CCC(CC)C(O)(CC)CC 2571343 WKHFIEUDEJOTPQ-UHFFFAOYSA-N 158.285 2.974 0 40 AFAB NNc1ccc2oc3ccccc3c2c1 3163691 WSBLNUFWZJTRAR-UHFFFAOYSA-N 198.225 2.872 0 40 AFAB CC[C@@H]1CO[C@@](C)(CCC(C)C)N1 4975865 QJMLZAWFWIPNOD-MNOVXSKESA-N 185.311 2.537 0 40 AFAB CC(C)N[C@@H](C)c1cccs1 19880564 IAQQGLXGAAJBNV-QMMMGPOBSA-N 169.293 2.807 0 40 AFAB Cc1cc(Cl)ccc1N(C)C 22121883 FPOVSNSNNOHOGM-UHFFFAOYSA-N 169.655 2.714 0 40 AFAB CCCCCOCC[C@H]1CCCCN1 37114362 LSSKDTYLYPTFAQ-GFCCVEGCSA-N 199.338 2.725 0 40 AFAB Cc1ccccc1-c1cnc(N)s1 38069005 VHSALWMKCUJWIT-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro COCC(=O)c1ccccc1C(C)C 43504873 NRZJOQXHFOXZLO-UHFFFAOYSA-N 192.258 2.639 0 40 AFAB C[C@](O)(c1ccc(F)c(F)c1)C1CC1 55236790 CKRXNZNIXKQZCL-LLVKDONJSA-N 198.212 2.582 0 40 AFAB CN[C@H](C)/C=C/c1c(F)cccc1F 70452989 SOOQXHZHMKYVLV-HYDMIIDASA-N 197.228 2.586 0 40 AFAB COc1ccc(C=O)c(C(C)C)c1 78274843 AGVBYJPOCRTSCS-UHFFFAOYSA-N 178.231 2.631 0 40 AFAB CC(=O)c1cc(C2CC2)cs1 82402822 RNHMKJLKTVSJNY-UHFFFAOYSA-N 166.245 2.828 0 40 AFAB Cc1oc(C=O)cc1C(C)C 82407771 NZQDZGDPNMUECU-UHFFFAOYSA-N 152.193 2.524 0 40 AFAB C[C@H](N)c1ccc(C(F)F)cc1 95705986 XUJSGSIZSYFAPN-LURJTMIESA-N 171.190 2.644 0 40 AFAB CC1=CC[P@](=O)(c2ccccc2)C1 478337 DBZGWWBWDYGSRA-CYBMUJFWSA-N 192.198 2.635 0 40 AFAB CCCc1ccc2nc(N)sc2c1 26516479 LBOPQKGVJMWWEA-UHFFFAOYSA-N 192.287 2.831 0 40 AFAB CC(C)[C@H](O)Cc1ccc(Cl)cc1 32009732 CBAJDMVADUVMKD-LLVKDONJSA-N 198.693 2.899 0 40 AFAB CCN(CC)CC1CCCCC1 41168284 ZQXOWIRFHZAWFE-UHFFFAOYSA-N 169.312 2.909 0 40 AFAB CC(C)(C)c1ccccc1C(N)=S 44959994 QCLARGTWZRYWDZ-UHFFFAOYSA-N 193.315 2.618 0 40 AFAB Cc1ccc(C)c2scnc12 95950099 SBABGOSVPNOWPL-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB Fc1cccnc1N[C@@H]1CCC[C@@H]1F 307240043 HWGVVUYKIYUORY-IONNQARKSA-N 198.216 2.523 0 40 AFAB Cn1cccc1-c1nc2ccccc2[nH]1 5453838 PVBGKHIXJFVFBP-UHFFFAOYSA-N 197.241 2.568 0 40 AFAB CCOC(=O)Nc1ccc(CC)cc1 5954376 XUOKZZQCBBMUKF-UHFFFAOYSA-N 193.246 2.817 0 40 AFAB CCCC(=O)Cc1cccc(F)c1 32007423 BUURGIPDFWIDJD-UHFFFAOYSA-N 180.222 2.737 0 40 AFAB CSc1ccccc1CC(C)=O 34583100 ZVGPMCFSHYYVBH-UHFFFAOYSA-N 180.272 2.540 0 40 AFAB in-vitro NC1(C23CC4CC(CC(C4)C2)C3)CC1 38312682 POZBPBJYBOCXKL-UHFFFAOYSA-N 191.318 2.694 0 40 AFAB O[C@@H]1CCC[C@H]1c1cccc(Cl)c1 53751872 XBJWMSMUZCFGKY-WDEREUQCSA-N 196.677 2.968 0 40 AFAB in-vitro O=C(O)C/C=C/c1cccc(Cl)c1 62710408 FFTKNSUZAATZRX-DUXPYHPUSA-N 196.633 2.828 0 40 AFAB COc1c(F)ccc2ccccc12 71256803 BHMMYIVPMDOGME-UHFFFAOYSA-N 176.190 2.988 0 40 AFAB CC1(C)CCCC[C@H]1CC(=O)O 82164664 RHVNWUGLRKWUDG-QMMMGPOBSA-N 170.252 2.678 0 40 AFAB Cc1ccc(Cl)c(C)c1C(=O)O 108297584 CARSMBZECAABMO-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB OCc1c[nH]c2c1ccc1ccccc12 262461 AODUJFMIVNKJEO-UHFFFAOYSA-N 197.237 2.813 0 40 AFAB COc1ccc(C(=O)C2CCC2)cc1 2514305 ZFYOOJLCJQTVHL-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB C[C@H]1C[C@@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1 3882820 VWFXPROOUAWFEE-SSRBZLIGSA-N 178.275 2.648 0 40 AFAB COC(=O)C[C@H](C)CC(C)(C)C 39477958 DCPCIGBOUDWJEZ-QMMMGPOBSA-N 172.268 2.622 0 40 AFAB C1CCC(CCC2OCCO2)CC1 494204 VHRVDEZBJOARMF-UHFFFAOYSA-N 184.279 2.720 0 40 AFAB CC[C@@](C)(O)c1cccc(C)c1 37415633 WDHKDZGFMBRPIG-LLVKDONJSA-N 164.248 2.613 0 40 AFAB CCCC(=O)c1cc(CC)ccc1O 41205945 ASWDHVVGVFLYIA-UHFFFAOYSA-N 192.258 2.937 0 40 AFAB C[C@]1(c2ccccc2Cl)C[C@H]1CN 54588191 XCUQIMVMGDBDQB-KWQFWETISA-N 195.693 2.576 0 40 AFAB CCN1CCC[C@@H]1c1cccs1 71856398 JSTZUIGZRCCPMS-SECBINFHSA-N 181.304 2.905 0 40 AFAB Nc1ccc(Cl)cc1C1CC1 83824610 BBDPTNBIDTWCJX-UHFFFAOYSA-N 167.639 2.800 0 40 AFAB c1ccc2c(c1)N[C@@H]1CCC[C@@H]21 84309843 JTROANRTWHDFMQ-GXSJLCMTSA-N 159.232 2.748 0 40 AFAB in-vitro Oc1cc(Cl)cc2cnccc12 1857790670 PHTJEOBZXLOKQB-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB Nc1c(C2CC2)cc(F)c2c1CCC2 2113462453 CKUVLTXVGFFCEK-UHFFFAOYSA-N 191.249 2.774 0 40 AFAB CCCCC(=O)Oc1ccccc1 2035649 MVIMPQVBUPCHEV-UHFFFAOYSA-N 178.231 2.782 0 40 AFAB CC(C)[C@@](C)(O)c1ccccc1 2045708 KZVSJCRPDWUPEP-LLVKDONJSA-N 164.248 2.550 0 40 AFAB CC(C)(C)OP(O)OC(C)(C)C 4352559 RRJHOMPUEYYASJ-UHFFFAOYSA-N 194.211 2.836 0 40 AFAB CC[C@]1(O)c2ccccc2CC[C@@H]1C 4683443 XNOVQRDWWZNITD-GXFFZTMASA-N 190.286 2.867 0 40 AFAB Cc1ccc2c(c1)[C@](C)(O)CCS2 5754528 RATHXNXHEKCPSD-LLVKDONJSA-N 194.299 2.698 0 40 AFAB O=Cc1cnccc1-c1ccccc1 20417585 WMONEBTVHBSEMH-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB Cc1c[nH]c(C)c1C(C)(C)C 21986527 NVULIPFEBVZBOV-UHFFFAOYSA-N 151.253 2.929 0 40 AFAB O=C(O)/C=C/c1ccc2occc2c1 26544712 MXISLJRYQRFUPN-DUXPYHPUSA-N 188.182 2.531 0 40 AFAB C[C@]1(C(F)(F)F)CCCCC1=O 36459044 XDXOUFPTPQNFFB-ZETCQYMHSA-N 180.169 2.698 0 40 AFAB CNc1ccc(Cl)c2ncccc12 62796889 HFLUJZGFSBKHQO-UHFFFAOYSA-N 192.649 2.930 0 40 AFAB CNC/C=C/c1ccc(Cl)cc1 70453290 DMUMSNRFADGQMF-NSCUHMNNSA-N 181.666 2.573 0 40 AFAB CCC(=O)c1c(C)cc(O)cc1C 71456804 LRUXGNMOELRNJR-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB CC(=O)c1cn(C)c2ccc(C)cc12 71492554 URRZIKCELMKUNK-UHFFFAOYSA-N 187.242 2.689 0 40 AFAB CC(=O)c1cnc(Cl)cc1Cl 72319836 CUSJXLAXSOGBJJ-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB in-vitro Oc1ccc(NCC2CCC2)cc1 87584581 GJDUEJAVZRBOGB-UHFFFAOYSA-N 177.247 2.604 0 40 AFAB C[C@@H](N)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 242677087 SYHVXOTXZPIFPO-DNRKLUKYSA-N 181.323 2.796 0 40 AFAB Cc1cn(C(C)C)nc1NCC(C)C 256053318 QYVVFSJNOGACOV-UHFFFAOYSA-N 195.310 2.840 0 40 AFAB CC(=O)Nc1cc(C)ccc1Cl 337293 JPYCWJIANCHYJM-UHFFFAOYSA-N 183.638 2.607 0 40 AFAB in-vitro CCCCC[C@H](C)C(C)=O 2034154 XSWHAOGCTCBDIT-QMMMGPOBSA-N 142.242 2.792 0 40 AFAB CC(C)=Cc1ccc(O)cc1 3014178 PWYQHEGKOCEHME-UHFFFAOYSA-N 148.205 2.815 0 40 AFAB CN(C)Cc1ccc2ccccc2c1 4975096 FWTFEDBNZPBAPH-UHFFFAOYSA-N 185.270 2.901 0 40 AFAB Brc1cccc([C@@H]2CO2)c1 6092318 YUPLJNGZNHMXGM-QMMMGPOBSA-N 199.047 2.520 0 40 AFAB in-vitro CCC[C@@H](NC)c1ccc(F)cc1 15922167 ZYEDAUQNAGRRCW-LLVKDONJSA-N 181.254 2.886 0 40 AFAB Clc1ccc2c(Cl)nccc2n1 26459830 QJKXOXIYZLIHIT-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB CCC[C@H](CN)c1ccccc1 34273327 SQMNYSQPHYHTSO-LLVKDONJSA-N 163.264 2.529 0 40 AFAB CC(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 34863381 BETSLGLYFYYDKE-HBNTYKKESA-N 197.322 2.583 0 40 AFAB CC(=O)CSc1ccc(C)cc1C 35184581 MLSMAXJAGKTYIJ-UHFFFAOYSA-N 194.299 2.985 0 40 AFAB CC[C@@H]1NCC[C@@H]1c1ccc(C)cc1 51954527 KYIWPQXKLVGLKP-OLZOCXBDSA-N 189.302 2.851 0 40 AFAB in-vitro CC(C)(N)c1ccc(F)cc1Cl 62607058 HNPSRFWISPLBFT-UHFFFAOYSA-N 187.645 2.673 0 40 AFAB in-vitro CCC(=O)[C@@H]1C[C@H](C(C)C)CCC1=O 107639872 YSUPRZYAQCHTJE-ZJUUUORDSA-N 196.290 2.607 0 40 AFAB O=C(O)C=Cc1ccc2ccccc2c1 1857776306 KWGPBDBAAXYWOJ-UHFFFAOYSA-N 198.221 2.938 0 40 AFAB NC1(c2cccs2)CCCCC1 337224 UJIKDMHWQDKDPV-UHFFFAOYSA-N 181.304 2.866 0 40 AFAB in-vitro C[C@@]1(c2ccccc2)OCCS1 1596263 IGPBFEYOHBVXTP-SNVBAGLBSA-N 180.272 2.623 0 40 AFAB COC(=O)C[C@H](C)CCC=C(C)C 1850883 ZFLPOPCZMXGUOJ-SNVBAGLBSA-N 184.279 2.932 0 40 AFAB endogenous,in-man CCc1ccc(Cl)c(OC)c1 2567845 NUUYTSYDMTWFHG-UHFFFAOYSA-N 170.639 2.911 0 40 AFAB CCC[C@H](C)C(=O)N1CCCC[C@H]1C 5591448 JLABTPWOSMJXHO-WDEREUQCSA-N 197.322 2.824 0 40 AFAB CC[C@@H](Cc1ccccc1C)C(=O)O 11976698 LZQXCZAMTDDSRO-JTQLQIEISA-N 192.258 2.648 0 40 AFAB CC(=O)Cc1ccc2ccccc2c1 19844371 OKQHKXIGCVUSRM-UHFFFAOYSA-N 184.238 2.971 0 40 AFAB Fc1cccc(NCC(F)(F)F)c1 20051071 PGROACPGTQITOX-UHFFFAOYSA-N 193.143 2.800 0 40 AFAB CC[C@H](C)[C@@H](C)NC1CCCC1 20085981 LTAUULSBBMCGOE-VHSXEESVSA-N 169.312 2.953 0 40 AFAB CC[C@@H](N)c1cc(C(C)C)co1 39104163 CAGPLKLKQLSVKI-SECBINFHSA-N 167.252 2.813 0 40 AFAB in-vitro CCCOc1ccc(CC)cc1C=O 42784141 DOODSFUHXZPQQF-UHFFFAOYSA-N 192.258 2.850 0 40 AFAB in-vitro Clc1cc(C2CC2)c(Cl)nn1 59437807 BSKZXOSKFBUCNU-UHFFFAOYSA-N 189.045 2.661 0 40 AFAB CCO[C@H](F)C(Cl)(Cl)Cl 68591130 GRODHENZBGYYBH-VKHMYHEASA-N 195.448 2.689 0 40 AFAB C[C@H](N)[C@H](C)c1ccccc1Cl 74284260 XRTIATLANYZUMB-YUMQZZPRSA-N 183.682 2.791 0 40 AFAB Clc1ccc(N2CCCCC2)nc1 85316318 SYOHZTMOLCAMKH-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB O=Cc1c[nH]c2c(Cl)cc(F)cc12 96321132 TWGHMAACOULVPF-UHFFFAOYSA-N 197.596 2.773 0 40 AFAB in-vitro C/C=C\[C@H]1OCC(C)(C)[C@H](C(C)C)O1 104367362 XYVOPPDFTDZQRJ-TWHAFNCTSA-N 198.306 2.986 0 40 AFAB COC(=O)c1ccc(SC)cc1C 238397578 QGLMFBCEJDCQNU-UHFFFAOYSA-N 196.271 2.504 0 40 AFAB CCCCO[C@@H](C)OC[C@H](C)F 1083807931 DJTVYRVPBTURLY-DTWKUNHWSA-N 178.247 2.524 0 40 AFAB CCC[C@@H]1CC[C@@H](C)C[C@@H]1O 4769797 VWXNPISBYOISDJ-BBBLOLIVSA-N 156.269 2.584 0 40 AFAB CC[C@@H](CC(=O)O)c1ccc(F)cc1 11628780 CAQPQVXWKXGBJO-QMMMGPOBSA-N 196.221 2.794 0 40 AFAB CCOc1cc(C)ccc1C(C)=O 20133911 IEWMRDWLPVFLAP-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB CC(=O)[C@H](C)Sc1ccccc1F 35181965 NKDBTBQEVXBXTP-QMMMGPOBSA-N 198.262 2.895 0 40 AFAB CCOC(=O)c1sccc1Cl 39366507 BLQUEYLSBBYPKM-UHFFFAOYSA-N 190.651 2.578 0 40 AFAB in-vitro CC[C@@H]1CCc2cc(O)ccc2C1 45809559 VTSMEPQNVJBDAA-SECBINFHSA-N 176.259 2.907 0 40 AFAB CC(F)(F)c1ccc(C=O)cc1 107268236 GNYSRMQNMACKRL-UHFFFAOYSA-N 170.158 2.611 0 40 AFAB in-vitro NC1CCC(F)(c2ccccc2)CC1 133908230 RWDOFQSOFXKRTE-UHFFFAOYSA-N 193.265 2.753 0 40 AFAB COc1cccc2occ(C(C)=O)c12 199545284 CCWZHRXNMYUXTH-UHFFFAOYSA-N 190.198 2.644 0 40 AFAB CC(C)N1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825774 BUAZYQJMPACLRH-ZJUUUORDSA-N 192.306 2.731 0 40 AFAB C[C@H]1CCC(C)(C)C1 2034533 OBKHYUIZSOIEPG-ZETCQYMHSA-N 112.216 2.833 0 40 AFAB biogenic,in-vitro CCCCC[C@H]1[C@@H](O)CC[C@H]1C 5820918 AASLUBJZRBOXBK-MXWKQRLJSA-N 170.296 2.974 0 40 AFAB C=Cc1ccc(F)c(F)c1F 71790194 CTWHEJYDDHMKDI-UHFFFAOYSA-N 158.122 2.747 0 40 AFAB CCCOCc1ccc(S)cc1 95738757 LKXDHWHRUOKZHS-UHFFFAOYSA-N 182.288 2.902 0 40 AFAB CCCOc1ccc([C@@H](C)O)cc1F 95739654 UAAJOIIWXVPRIA-MRVPVSSYSA-N 198.237 2.668 0 40 AFAB Cc1c[nH]c2cc(Cl)cnc12 953057386 RORIJCRDOOITCO-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CCSC(C)(C)C 1769523 GZJUDUMQICJSFJ-UHFFFAOYSA-N 118.245 2.538 0 40 AFAB Cc1cc(C=O)cc2ccccc12 1853874 UTMHKIXQOFYELB-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CCc1cccc(Cl)c1O 3613962 XNJCFOQHSHYSLG-UHFFFAOYSA-N 156.612 2.608 0 40 AFAB CC(C)(C)[C@@H]1CCCC(=O)C1 5284149 YJZOKOQSQKNYLW-MRVPVSSYSA-N 154.253 2.792 0 40 AFAB Cc1cccc2ncsc12 34617229 LNXFAOXOYJADQI-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB FC(F)(F)c1ccc2[nH]ccc2n1 44700070 CEHDABSKCYWHHY-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB C[C@@](O)(c1cc(F)cc(F)c1)C1CC1 55192105 IYRGCFGBWMWXFJ-NSHDSACASA-N 198.212 2.582 0 40 AFAB Cc1cc(Cl)nc(C2CCC2)n1 83120201 GSWYMTJPWZRJMU-UHFFFAOYSA-N 182.654 2.706 0 40 AFAB CCSc1ccc(OC)c(OC)c1 95729700 FNXNBFWXOUYDAA-UHFFFAOYSA-N 198.287 2.816 0 40 AFAB C[C@@H]1C=C[C@H]2C[C@@H]1C2(C)C 96014312 XJBOZKOSICCONT-VGMNWLOBSA-N 136.238 2.855 0 40 AFAB biogenic,in-vitro Oc1cccc2c1oc1ncccc12 146209432 NYPXEFGYNOHZJZ-UHFFFAOYSA-N 185.182 2.687 0 40 AFAB CC[n+]1ccc(-c2ccccc2)s1 1703414 COMUAODBEODRBA-UHFFFAOYSA-N 190.291 2.723 0 40 AFAB C/C=C(/C)C(C)(C)C 2034498 FZQMZRXKWHQJAG-SREVYHEPSA-N 112.216 2.999 0 40 AFAB COCc1c(C)cc(C)c(C=O)c1C 3172540 FFJBKADHECTFOR-UHFFFAOYSA-N 192.258 2.571 0 40 AFAB Cc1ccc[n+](/C=C\c2ccccc2)c1 4777953 FKHOLUXRZDSGSA-LUAWRHEFSA-N 196.273 2.910 0 40 AFAB Cc1ccc2c(C)ccnc2c1 5161043 LOMBYWOEYMBBGZ-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB OCc1ccccc1Nc1ccccc1 13346830 ULYQVUSFLDDMAB-UHFFFAOYSA-N 199.253 2.923 0 40 AFAB O=C(O)c1cc(F)cc2ccccc12 39222607 CWFWCCCXAANHRG-UHFFFAOYSA-N 190.173 2.677 0 40 AFAB in-vitro CSc1cc(F)cc(F)c1 60247417 FUXPOXBGHMSQSK-UHFFFAOYSA-N 160.188 2.687 0 40 AFAB Cc1ccc([C@@H]2C[C@H]2[C@@H](C)O)cc1C 62714007 QHYNQMYSKHTPDE-WXHSDQCUSA-N 190.286 2.788 0 40 AFAB Nc1ccc(C2CCC2)cc1 72193142 STQVTMCLQCBATO-UHFFFAOYSA-N 147.221 2.536 0 40 AFAB in-vitro c1ccc([C@]23CCCC[C@@H]2CN3)cc1 75110708 GDORPEUJQLHRFJ-CHWSQXEVSA-N 187.286 2.675 0 40 AFAB in-vitro c1csc(CC2CC2)c1 82048038 RBHSPTRCWQKENV-UHFFFAOYSA-N 138.235 2.701 0 40 AFAB S=c1c(S)c(S)c1=S 101884550 NQSDKMWFIFYZMX-UHFFFAOYSA-N 178.328 2.599 0 40 AFAB CCCC(=O)c1ccccc1C 2564055 ALQIJXZCLUTTIY-UHFFFAOYSA-N 162.232 2.978 0 40 AFAB C1=CN2CC[C@H]1[C@@H](c1ccccc1)C2 4101142 XXXSCUCFBYKATL-QWHCGFSZSA-N 185.270 2.619 0 40 AFAB Cc1cccc2c1OC(C)(C)C2 4289163 OWRJMGJBGSBJHE-UHFFFAOYSA-N 162.232 2.709 0 40 AFAB O=C1C[C@@H]2CCCc3cccc1c32 5771072 VJGRLMALXXVDDV-VIFPVBQESA-N 172.227 2.693 0 40 AFAB in-vitro Cc1nc(-c2ccccc2)co1 5783325 FGTSBVMVXJRFBS-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB O=Cc1ccccc1-c1ccccc1O 15416050 HVLZLVXOMJFVNF-UHFFFAOYSA-N 198.221 2.872 0 40 AFAB Cc1ccc(C)c(-c2csnn2)c1 64219799 QUCMNDLPSIEDCT-UHFFFAOYSA-N 190.271 2.822 0 40 AFAB CCCCc1ccc(C2CNC2)cc1 71500514 MOPBCZTUUWHTFW-UHFFFAOYSA-N 189.302 2.716 0 40 AFAB CCc1cccc([C@](C)(O)CC)c1 93097635 PJCKBQPBWBNTRG-GFCCVEGCSA-N 178.275 2.867 0 40 AFAB C/C=C(\F)CN(C)c1ccccc1 95611794 YBUCXFPNVOPXOW-KMKOMSMNSA-N 179.238 2.996 0 40 AFAB CCOc1c(Cl)cccc1C=O 98209859 CRKCZHSKXMXWSB-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB in-vitro [C-]#[N+]c1c(F)cccc1F 104394712 VSRDGLVOQRBOMA-UHFFFAOYSA-N 139.104 2.516 0 40 AFAB CCc1ccc([C@@H]2C[C@@H]2[C@H](C)O)cc1 108358287 PUQXZUAHIHMNLJ-BIMULSAOSA-N 190.286 2.733 0 40 AFAB Cc1cc(Cl)cc2cc(N)ncc12 117221095 NEJIPWGPIWHRAG-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB Fc1ccc(-c2ccc[nH]2)c(F)c1 166428184 FJWYGZDIGYICOD-UHFFFAOYSA-N 179.169 2.960 0 40 AFAB CC[C@H](Cc1ccc(C)cc1)C(=O)O 11976732 ZORCKUHKWCGHCK-LLVKDONJSA-N 192.258 2.648 0 40 AFAB COc1cccc([C@H](C)NC(C)C)c1 19880622 JEYOZGDJYNIDOJ-JTQLQIEISA-N 193.290 2.754 0 40 AFAB CC(C)CNC1CCCCCC1 19882939 OZODQPLTZOYKLN-UHFFFAOYSA-N 169.312 2.955 0 40 AFAB Cc1ccc(C2(C(=O)O)CCC2)cc1 37382605 GFNPCJCIUWSWIV-UHFFFAOYSA-N 190.242 2.501 0 40 AFAB in-vitro CC(C)(C)[C@@H](N)c1cccc(F)c1 37467046 ONHZOAAJDYSRRQ-JTQLQIEISA-N 181.254 2.872 0 40 AFAB CC(C)(C)CNc1cccc(O)c1 41051189 ZHOSYHKLGBQUEZ-UHFFFAOYSA-N 179.263 2.850 0 40 AFAB Cc1ccc(-c2cc(O)on2)cc1C 71976644 HFCYPXLAOXFZCC-UHFFFAOYSA-N 189.214 2.664 0 40 AFAB C[C@H]1C[C@H](C2CCCCC2)CCN1 82874579 FOGCBNIZVNDKET-CMPLNLGQSA-N 181.323 2.955 0 40 AFAB C[C@H]1C[C@@H](C)[C@H](C)[C@@H]1C 95890270 INYXDKODFMWKER-OJOKCITNSA-N 126.243 2.935 0 40 AFAB C1CC[C@H]2NC3(CCCC3)C[C@H]2C1 40449208 RDCPNVOJZPNZCF-GHMZBOCLSA-N 179.307 2.851 0 40 AFAB FC(F)(F)/C(Cl)=C/Cl 64370179 ZHJBJVPTRJNNIK-UPHRSURJSA-N 164.941 2.868 0 40 AFAB in-vitro CC1=CC(C)=C(C)[C@@H]1C 71789843 DGPNLWCCHIULCZ-MRVPVSSYSA-N 122.211 2.919 0 40 AFAB CCOC(=N)c1cccc2[nH]ccc12 89204186 GCSLIXCXEXNSHK-UHFFFAOYSA-N 188.230 2.530 0 40 AFAB c1ccc2c(c1)C1[C@H]3C4C5[C@H]1[C@H]5C2[C@@H]43 101002464 YNJHEGQIMPXSPG-CUXBLVMZSA-N 180.250 2.619 0 40 AFAB CNC[C@@H]1CCCCC12CCC2 107404099 CNIQUEUSHGDZKC-JTQLQIEISA-N 167.296 2.566 0 40 AFAB Cc1ccc(-c2cnc3n2CCC3)cc1 1279405 RPSUJVXASFQLSR-UHFFFAOYSA-N 198.269 2.805 0 40 AFAB Nc1nsc2ccc(Cl)cc12 3818469 ITHFPAIBXKUVRV-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB c1cnc2ccc([C@@H]3CCCN3)cc2c1 6733625 QHBYGJLVFNLHRB-LBPRGKRZSA-N 198.269 2.659 0 40 AFAB Cc1cccc([C@@](C)(O)C2CC2)c1 37462813 AORDJBKQRALIQK-LBPRGKRZSA-N 176.259 2.613 0 40 AFAB CCC[C@@H](CN)c1ccc(F)cc1 40541654 IODPHOCWDVDRFU-JTQLQIEISA-N 181.254 2.668 0 40 AFAB C=Cc1cnc(NC(C)C)cc1C 72223015 FCYIJFARXXKSBD-UHFFFAOYSA-N 176.263 2.853 0 40 AFAB CCCNCC[C@@H]1CCCC[C@H]1OC 85396287 AUCMTFCUYMMYEM-NWDGAFQWSA-N 199.338 2.581 0 40 AFAB Clc1cc(Cl)c2ccncc2n1 95643000 HLLIOROCTKEBRV-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB in-vitro C[C@@H]1CCCN(c2ccccc2O)C1 164285 JOVKPTWSFHQPKT-SNVBAGLBSA-N 191.274 2.629 0 40 AFAB in-vitro CSc1ccccc1C(C)(C)O 1559260 IDFSEDJLHOXRAU-UHFFFAOYSA-N 182.288 2.636 0 40 AFAB CCCCCOC(=O)N1CCCCC1 1661113 YXBKRUFCMRJIQY-UHFFFAOYSA-N 199.294 2.799 0 40 AFAB Cn1c(Cl)cnc1-c1ccccc1 5783558 VRRDPPHOZQOYGA-UHFFFAOYSA-N 192.649 2.741 0 40 AFAB Cc1ccc(C)c([C@@H](C)CCN)c1 11629500 YXPKPYKXPSAHEA-NSHDSACASA-N 177.291 2.756 0 40 AFAB C[C@@H](CCN)CCc1ccccc1 15417024 VJKFEPFTMQEYIZ-LLVKDONJSA-N 177.291 2.604 0 40 AFAB CCC[C@H](N)CCc1ccccc1 37408557 VPRXVPWWCRIOJJ-LBPRGKRZSA-N 177.291 2.747 0 40 AFAB in-vitro CCCCC[C@@H](CC)CCO 79518344 VXOCEIUJVCHLRR-SNVBAGLBSA-N 158.285 2.975 0 40 AFAB in-vitro CC(C)C[C@@H](CC(F)(F)F)C(=O)O 86338582 UHVKVVCRCCSRIB-LURJTMIESA-N 198.184 2.686 0 40 AFAB COc1ccc(F)cc1SC 95729803 SUROGJPHBIMVKA-UHFFFAOYSA-N 172.224 2.556 0 40 AFAB C[Si](C)(C)/C=C\Br 195775741 FKXCNOSKBLGEMQ-PLNGDYQASA-N 179.133 2.772 0 40 AFAB CCC[C@@H](C)C1CC1 1602829 HDRPKFBKHPJRQK-SSDOTTSWSA-N 112.216 2.833 0 40 AFAB CC[C@H](NC1CC1)c1ccccc1 22150511 NHDWNHGNLZNXLR-LBPRGKRZSA-N 175.275 2.890 0 40 AFAB Nc1ccccc1Cc1ccc(O)cc1 36379747 BEVRZLZRTYZHJG-UHFFFAOYSA-N 199.253 2.565 0 40 AFAB in-vitro Cc1cccc(C(=O)O)c1CC(C)C 168141151 BFMDGSSHIZVDIQ-UHFFFAOYSA-N 192.258 2.892 0 40 AFAB FC1=C[C-](F)C(c2ccccn2)=C=C1 575131254 GRULPIFYEUXOAO-UHFFFAOYSA-N 190.172 2.989 0 40 AFAB Fc1ccc(N[C@H]2CCC[C@@H]2F)nc1 585298678 YZLXZOQROIKNFG-IUCAKERBSA-N 198.216 2.523 0 40 AFAB Cc1c2c(nc3ccccc13)O[C@@H](C)C2 94759 HPSNIUICAUEOEN-QMMMGPOBSA-N 199.253 2.867 0 40 AFAB biogenic CC(C)CCC[C@@H](C)C(=O)O 2001204 MDAPKSVKYITQHQ-MRVPVSSYSA-N 158.241 2.533 0 40 AFAB in-vitro Cc1ccc(Nc2ccc(C)nn2)cc1 6667316 VLXMQKNDLDDFRB-UHFFFAOYSA-N 199.257 2.837 0 40 AFAB CC(C)(C)c1ccc2c(c1)CC[C@@H]2N 35569391 JYRVCRJPCWMDQT-LBPRGKRZSA-N 189.302 2.930 0 40 AFAB CC(C)(C)Nc1cccc(Cl)n1 42783868 HFUKSNJAEZUXKF-UHFFFAOYSA-N 184.670 2.945 0 40 AFAB N[C@H]1C[C@@H]1c1ccc(-c2ccccc2)o1 70452771 VXIIERWQBZOAOW-QWRGUYRKSA-N 199.253 2.761 0 40 AFAB CC(C)c1ccc([C@@H]2C[C@@H]2CO)cc1 70453254 BPYQMPMBEFKYGY-OLZOCXBDSA-N 190.286 2.906 0 40 AFAB Cc1cc(-c2cc[nH]n2)ccc1F 75838581 YFODUHMLBSDTCP-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB CCCCn1ccc([C@H](C)NCC)c1 78405899 BBCXROSKJUUQCO-NSHDSACASA-N 194.322 2.959 0 40 AFAB C/C=C(\CC)C(C)C 79030780 DSTFDBMUTNIZGD-VMPITWQZSA-N 112.216 2.999 0 40 AFAB Cc1cc(C(=O)C2CC2)cc(C)c1O 88120954 LVCQMYYDKWLLOM-UHFFFAOYSA-N 190.242 2.602 0 40 AFAB CCc1ccc2scnc2c1 89195250 UMAALFHXVULYAZ-UHFFFAOYSA-N 163.245 2.859 0 40 AFAB C=CC(=O)O[C@H]1C[C@H](C)CC(C)(C)C1 1698702 ZMTBGVBNTHTBEC-UWVGGRQHSA-N 196.290 2.930 0 40 AFAB CC[C@H](N)c1ccc(OC)c(Cl)c1 20521887 PMULIJSEULAHHT-VIFPVBQESA-N 199.681 2.758 0 40 AFAB CC[C@@](C)(O)c1ccccc1C 37379251 ZPBBHDNXDCMKEO-LLVKDONJSA-N 164.248 2.613 0 40 AFAB Cc1ccnc(NC2CCCC2)c1 42244064 PWUSXXRXOJHDRP-UHFFFAOYSA-N 176.263 2.745 0 40 AFAB Cc1ccsc1C(=O)C(C)C 44415612 XIMNIGHGEMYQHB-UHFFFAOYSA-N 168.261 2.895 0 40 AFAB O=Cc1cccnc1-c1ccccc1 47212112 CCITWDQDNVHLSN-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB Cc1nc2c(F)cccc2c(N)c1C 50869680 BGSQWCOJAHRIDA-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB C[C@]1(CCc2ccccc2)CCNC1 51955113 ZEJRBAYSVMYZLY-ZDUSSCGKSA-N 189.302 2.619 0 40 AFAB in-vitro CC(C)OC1=CCCCC1 5284750 AZDWLUXNJQFOCU-UHFFFAOYSA-N 140.226 2.869 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1cccc(C)c1 20392023 MFFPDAYLLDNDGX-NEPJUHHUSA-N 174.243 2.688 0 40 AFAB COc1cccc([C@H](N)C(C)(C)C)c1 37467025 HXAMELDWELSLFF-NSHDSACASA-N 193.290 2.741 0 40 AFAB Cc1ccc([C@](C)(O)C2CC2)cc1F 87283777 KYZXFMROYXTFHG-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB CCc1ccc(OC)c(Cl)c1 96191906 PDANEMKPCQPBOO-UHFFFAOYSA-N 170.639 2.911 0 40 AFAB CC(C)COP(O)OCC(C)C 100006939 DVQJZMHWNRXGSM-UHFFFAOYSA-N 194.211 2.551 0 40 AFAB Clc1ccc(-c2ncco2)cc1 2043922 DSZGWLKZJBFPKY-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB in-vitro O=C(c1ccc(F)cc1F)C1CC1 2514297 JHKCOBHJTXEYLV-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CCCCCNC(=O)c1ccccc1 3164170 LZDRLYMZVCFDSN-UHFFFAOYSA-N 191.274 2.607 0 40 AFAB C[C@H](O)c1ccc2c3c(cccc13)CC2 6030356 JFIVWGWRMWJZHT-VIFPVBQESA-N 198.265 2.992 0 40 AFAB CC[C@@H](C)NCCc1ccccc1F 19912818 YJHHTABTMSFBET-SNVBAGLBSA-N 195.281 2.756 0 40 AFAB Cc1ccc([C@@H]2CCC(=O)C2)cc1 32006747 FVEIGRRGQJZYTD-LLVKDONJSA-N 174.243 2.832 0 40 AFAB Fc1ccc2c(c1)CCC2(F)F 63361103 SIYIKVIUISXNQF-UHFFFAOYSA-N 172.149 2.864 0 40 AFAB COc1c(C)cc(C(C)=O)cc1Cl 85392011 RTBXCVSQJRFGIG-UHFFFAOYSA-N 198.649 2.860 0 40 AFAB in-vitro CC(C)Oc1c(F)cc(F)cc1F 90413167 JINRVWMIXBBCLH-UHFFFAOYSA-N 190.164 2.891 0 40 AFAB in-vitro CCCCN1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 100277064 PQIMOMBLIVOHTI-ZDEQEGDKSA-N 191.318 2.540 0 40 AFAB C[C@@H](N)[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103635611 SYHVXOTXZPIFPO-KLBPJQLPSA-N 181.323 2.796 0 40 AFAB NC1c2ccccc2Nc2ccccc21 1628989 QMFZCYUXVRMJKD-UHFFFAOYSA-N 196.253 2.792 0 40 AFAB CCN(CC)c1ccc(Cl)cc1N 3888969 ZAGDLEHRMCBYNA-UHFFFAOYSA-N 198.697 2.768 0 40 AFAB in-vitro Cc1ccc2ccncc2c1 5161071 GYVUMHXXXAATFQ-UHFFFAOYSA-N 143.189 2.543 0 40 AFAB in-vitro c1ccc2c(c1)cc1n2C[C@H]2CN=N[C@@H]12 5594269 KRQCYIVMWCDSOT-BXKDBHETSA-N 197.241 2.778 0 40 AFAB CCc1cccc(-n2cccc2C=O)c1 8701922 GALSVNPOQZFGSY-UHFFFAOYSA-N 199.253 2.852 0 40 AFAB C[C@H](Nc1ncccn1)c1ccccc1 20022554 BBARSZOTGRLDPD-JTQLQIEISA-N 199.257 2.650 0 40 AFAB C[C@@H](N)[C@H]1C[C@@H]1c1ccc(Cl)cc1 20391913 SFWUCJIFNPFGPA-AVPPRXQKSA-N 195.693 2.791 0 40 AFAB CC(C)(CC(=O)O)c1ccc(F)cc1 32009331 HDBUHVALFKKGSF-UHFFFAOYSA-N 196.221 2.578 0 40 AFAB COC[C@@H](C)Nc1cc(F)ccc1C 53172291 RQVMQRLAZBXRRD-SECBINFHSA-N 197.253 2.581 0 40 AFAB CC(C)(O)c1ccc(F)c(Cl)c1 75845898 TYERJQSPOJWGRN-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB Cc1cc(C)c2cc(C=O)[nH]c2c1 82399720 GKOKIBCLJUKNCG-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB in-vitro FCc1ccc(Br)cc1 91305465 LFTYKVGDROWKQC-UHFFFAOYSA-N 189.027 2.919 0 40 AFAB in-vitro CCOC(=S)Nc1cccc(C)c1 96316021 WLHVACSSRSCZGR-UHFFFAOYSA-N 195.287 2.728 0 40 AFAB Cc1cc(Cl)c2c(c1)C(=O)CC2 98178569 RFSLFDJIWTWXAS-UHFFFAOYSA-N 180.634 2.777 0 40 AFAB CN(C)[C@@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 118050914 QEYHZXNEIGHKAV-NHCYSSNCSA-N 181.323 2.763 0 40 AFAB in-man CSc1ccc(C(C)=O)s1 42387 NGYCRGSBNRKLQS-UHFFFAOYSA-N 172.274 2.673 0 40 AFAB CCC[C@H](O)c1ccc(OC)cc1 406925 PMDLQDMTQRQNDB-NSHDSACASA-N 180.247 2.529 0 40 AFAB in-vitro CCCC[C@@H](O)C(F)(Cl)Cl 1675406 AEUQAFIOUWACSQ-RXMQYKEDSA-N 189.057 2.638 0 40 AFAB CC(C)CCCCCCN 2584585 DZDVMKLYUKZMKK-UHFFFAOYSA-N 143.274 2.552 0 40 AFAB CC(C)N1CC[C@@H](c2ccccc2)C1 4124772 IKRKNBZNWVMXDM-CYBMUJFWSA-N 189.302 2.884 0 40 AFAB CCCn1c(C)cc(C(C)=O)c1C 9246043 DZKOLTDQYAXESG-UHFFFAOYSA-N 179.263 2.718 0 40 AFAB O=C(O)c1cccc2[nH]cc(Cl)c12 96529992 ZEQDVTCFHYZUKW-UHFFFAOYSA-N 195.605 2.520 0 40 AFAB C1=C/CC[C@H]2S[C@H]2CC/1 104205519 FWVKDFMTBJUULG-SRLPBZNGSA-N 140.251 2.601 0 40 AFAB COC(=O)c1ccc(C2CC2)cc1C 116943752 ULOSWMDGEIECAT-UHFFFAOYSA-N 190.242 2.659 0 40 AFAB Cc1ccc([C@@H]2C[C@@H]2[C@H](C)O)cc1C 248380526 QHYNQMYSKHTPDE-UHTWSYAYSA-N 190.286 2.788 0 40 AFAB CC1CC(CSc2cnn(C)c2)C1 256053246 QRHTZNIMHSQTKZ-UHFFFAOYSA-N 196.319 2.558 0 40 AFAB CCc1cnc2ccccc2c1 967166 WLWBKLRAHBGNIU-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB CCCCC(=O)N(C(C)C)C(C)C 1733544 HOXIZJXHJWWFEJ-UHFFFAOYSA-N 185.311 2.822 0 40 AFAB Cc1cc(C)c(Cl)c(O)c1 5765108 ZXPLGLMEXWSLCX-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB CC[C@H](C)Nc1cccc(OC)c1 19772164 KKZIEMDVGFASBI-VIFPVBQESA-N 179.263 2.906 0 40 AFAB Cc1cc(C(F)F)c2c(C)noc2n1 20605813 PZRFVWJSGJWBAK-UHFFFAOYSA-N 198.172 2.777 0 40 AFAB Cc1ccc(N)c(NC2CCCC2)c1 87149465 XAUCSCFSAVMNKZ-UHFFFAOYSA-N 190.290 2.932 0 40 AFAB CC[C@@H](C)CC[C@@H](C)CC(=O)O 2037564 GNEWRJUMMBRLST-RKDXNWHRSA-N 172.268 2.924 0 40 AFAB Cc1cc([C@H]2CCC[C@@H]2O)ccc1F 4255964 DUXWGKMGMZNGJI-PWSUYJOCSA-N 194.249 2.763 0 40 AFAB C[C@H]1C[C@@H](CC(=O)O)CC(C)(C)C1 6066605 VXUHWUNUVYCREV-IUCAKERBSA-N 184.279 2.924 0 40 AFAB C[C@H]1C[C@@H](c2ccccc2)O[C@@H](C)O1 12437044 UHICLWNLEIHLGS-NHCYSSNCSA-N 192.258 2.899 0 40 AFAB Cc1cc(C)cc(-n2ccnc2C)c1 26897058 NVTYOVFYLNSWMY-UHFFFAOYSA-N 186.258 2.798 0 40 AFAB CSc1cc(C=O)ccc1C 36436893 AQUOXBWQQRNCRX-UHFFFAOYSA-N 166.245 2.529 0 40 AFAB CC[C@@H]1NCC[C@H]1c1ccc(C)cc1 51954523 KYIWPQXKLVGLKP-STQMWFEESA-N 189.302 2.851 0 40 AFAB in-vitro Cc1cccc(-c2cnco2)c1 64219859 BNMWMGFYCGJTBR-UHFFFAOYSA-N 159.188 2.650 0 40 AFAB C1CCCC2(CC1)CCCNC2 70063905 DHVGQBXWFXZJGH-UHFFFAOYSA-N 167.296 2.710 0 40 AFAB in-vitro C=CC1=C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 71786014 QRRSVXFRVNKQIF-QCNOEVLYSA-N 156.228 2.717 0 40 AFAB CC(C)[C@@H](N)[C@H](C)c1ccccc1 72207954 CTPIWOLNCOXPQP-ZYHUDNBSSA-N 177.291 2.773 0 40 AFAB COc1cc(C2CC2)ccc1C 168727377 YRFUYZQWGXJZOZ-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB Cc1cc(C)c(N)c(OC(C)C)c1 223778161 ZXIJVIBASFBNCM-UHFFFAOYSA-N 179.263 2.673 0 40 AFAB c1csc(-c2cnc3n2CCC3)c1 388812 LYZIBEKPTIUDDV-UHFFFAOYSA-N 190.271 2.558 0 40 AFAB in-vitro Cc1ccc2ccc(C=O)nc2c1C 1526693 JPPFBZRLYDQXKY-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB CC(=O)CC1CCC(CC(C)=O)CC1 1720464 WZCSRECOTWDRHB-UHFFFAOYSA-N 196.290 2.751 0 40 AFAB CC1=NC[C@@H](C)c2ccccc21 5371322 BEGGTDKXWFOTME-MRVPVSSYSA-N 159.232 2.613 0 40 AFAB CC[C@H](C)C(=O)N1CCCC[C@@H]1CC 5666385 LWPPVVLUTFDKBF-QWRGUYRKSA-N 197.322 2.824 0 40 AFAB C[C@@H](c1ccccc1)n1cccc1C=O 8729292 VNZNJKMGHKDHLM-NSHDSACASA-N 199.253 2.910 0 40 AFAB Cc1ccc(C)c2c1C[C@H](C)CN2 11633175 PVZZXSJWMBPIFV-QMMMGPOBSA-N 175.275 2.908 0 40 AFAB CCN[C@@H](C)c1ccccc1OCC 19476172 DGNNPHRJEVAJTI-JTQLQIEISA-N 193.290 2.756 0 40 AFAB Cc1cccc([C@](C)(O)C2CC2)c1C 53328357 GPNQUEXZANRSBI-CYBMUJFWSA-N 190.286 2.921 0 40 AFAB Cc1cc(Cl)cc2[nH]c(=O)sc12 73638413 LJLSIILBMFDEAR-UHFFFAOYSA-N 199.662 2.551 0 40 AFAB Cc1nn(CCC(C)C)c(C)c1S 95095582 QNAKPLOUXSZFBO-UHFFFAOYSA-N 198.335 2.835 0 40 AFAB Cc1ccc(Cl)c(N)c1C 98095654 ZPORQEZADTUGGW-UHFFFAOYSA-N 155.628 2.539 0 40 AFAB in-vitro CC(C)(C)OCC(F)(F)C(F)F 1083806380 PRZVYLJQSQKEEJ-UHFFFAOYSA-N 188.164 2.702 0 40 AFAB c1c[nH]c(-c2cccs2)c1 334279 XCJMGRZQOXNTRE-UHFFFAOYSA-N 149.218 2.743 0 40 AFAB CC(C)CN[C@H]1CCCC[C@H]1C 19945079 UZNFSPGJZQGVEN-MNOVXSKESA-N 169.312 2.811 0 40 AFAB CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)O 32157479 FVPFFBYHXHQMCY-DTWKUNHWSA-N 184.279 2.924 0 40 AFAB Cc1cccc2c(Cl)n[nH]c12 45921235 RYAFALVMMUGIDT-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CC(C)(C)C(=O)c1ccc(O)c(F)c1 75855019 DDVPDXVLGPEVFM-UHFFFAOYSA-N 196.221 2.760 0 40 AFAB C[C@@]12CC3CC(CO)(C1)C[C@@](C)(C3)C2 100013468 RVWLWJAOIBEWAV-ZFQMDJOTSA-N 194.318 2.975 0 40 AFAB CC(C)(C)OC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2 169618028 BZBMBZJUNPMEBD-BBBLOLIVSA-N 194.274 2.540 0 40 AFAB CC(C)(C)C(=O)NCC1=CCCCC1 225098142 RDGZHADZVACZNN-UHFFFAOYSA-N 195.306 2.649 0 40 AFAB Oc1cccc2c1O[C@@H]1CCCC[C@H]21 1857793931 XOWRAZMTMKWPJG-LDYMZIIASA-N 190.242 2.811 0 40 AFAB C[C@H]1COc2cc3c(cc21)CCC3 2113474296 GVWKHGHCSBQTDZ-QMMMGPOBSA-N 174.243 2.671 0 40 AFAB CC[C@H](C)C(=O)c1ccccc1 1594738 DGZJLMWKIQOQFA-VIFPVBQESA-N 162.232 2.915 0 40 AFAB CCCC[C@@H](O)CNc1ccccc1 1610106 ZGTBHWTYCPLLMD-GFCCVEGCSA-N 193.290 2.650 0 40 AFAB CCSc1nc2ccccc2n1C 5250308 GYVYTROSJDOGQZ-UHFFFAOYSA-N 192.287 2.685 0 40 AFAB c1ccc(OCc2ccco2)cc1 8023147 SMBUJBPSBSTIKK-UHFFFAOYSA-N 174.199 2.859 0 40 AFAB Nc1cc(Cl)c(Cl)cc1S 34100746 WWDDVHJPALVZTL-UHFFFAOYSA-N 194.086 2.864 0 40 AFAB in-vitro [C-]#[N+]c1ccc(SC)cc1 95696948 YXRRUVNTLJYSHX-UHFFFAOYSA-N 149.218 2.959 0 40 AFAB CCCOc1cc(F)cc([C@@H](C)O)c1 95739634 VYIGNOWHRWDAFW-MRVPVSSYSA-N 198.237 2.668 0 40 AFAB CC1(C)CC2(C(=O)O)CCC1CC2 205886502 GQLGMMSBNWIWRD-UHFFFAOYSA-N 182.263 2.678 0 40 AFAB O=Cc1cccc2cnc(Cl)cc12 238556046 ODCJBAPNDXWEFT-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB CC(C)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C 575423166 KXJWFVAPKDKHSY-NHCYSSNCSA-N 182.307 2.830 0 40 AFAB Cc1cc(C)c(CCC(=O)O)c(C)c1 1656242 OFSCKDYOWMQEQK-UHFFFAOYSA-N 192.258 2.629 0 40 AFAB COc1cccc2c(C)ccnc12 16363126 CGLOSACZKHEASF-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB CCc1ccc(CC)c(C(=O)O)c1 20120518 ZPXLHBBIXUFXFV-UHFFFAOYSA-N 178.231 2.510 0 40 AFAB CC[C@H](O)c1cnc(SC)cc1C 72223031 XSOHBEKMPJRRMO-VIFPVBQESA-N 197.303 2.555 0 40 AFAB c1ccc2cc3nsnc3cc2c1 91305969 MPFYNGAGLNSXOL-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB CCCCOCc1ccccc1C=O 95738636 KRFPEYSSGFVPGJ-UHFFFAOYSA-N 192.258 2.816 0 40 AFAB CC[C@@H](C)C(=O)Nc1ccccc1C 365307 GVXMROJPEJNCET-SECBINFHSA-N 191.274 2.980 0 40 AFAB CC/C(=C/c1ccccc1)C(=O)O 1668611 RUETZBUVTWCCIZ-NTMALXAHSA-N 176.215 2.565 0 40 AFAB CC(C)=CCO[C@@H](C)CC(C)(C)O 2342140 YWWQBSLTTHGYSQ-JTQLQIEISA-N 186.295 2.519 0 40 AFAB CC[C@](C)(O)/C=C/C=C(C)C 2582023 QLRNLHNEZFMRSR-PCGIRMHASA-N 154.253 2.670 0 40 AFAB Cc1cc(NCC(C)C)sn1 2735517 UDFQKTJAEZKMDR-UHFFFAOYSA-N 170.281 2.519 0 40 AFAB c1ccc(-c2[nH]nc3c2CCC3)cc1 4036835 VHFKRPJDQQZAOP-UHFFFAOYSA-N 184.242 2.565 0 40 AFAB Cc1ccc2c(c1)CCN[C@H]2C(C)C 11597430 INNMFMOPTDRNQK-ZDUSSCGKSA-N 189.302 2.838 0 40 AFAB CCCCCC(=O)c1ccccn1 15782345 ZGKVJWNKQCIUSP-UHFFFAOYSA-N 177.247 2.845 0 40 AFAB CC[C@H](C)N[C@@H]1CCC[C@@H](C)C1 19881925 GOYUMCHHLHUILB-OUAUKWLOSA-N 169.312 2.953 0 40 AFAB O=C(O)c1scc(Cl)c1Cl 34333372 SHYXCAMRUUVZKJ-UHFFFAOYSA-N 197.042 2.753 0 40 AFAB Cc1nc(-c2ccccc2N)oc1C 39321096 GPNRTNWSBMDLJW-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CC[C@@H](C)NCCc1cccc(C)c1 51668574 WBKNWDYIHAYQCQ-GFCCVEGCSA-N 191.318 2.926 0 40 AFAB Cc1ccc2ccc(N)cc2c1 71256837 CWSYKWSBPNFANJ-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB CCC1(C(=O)O)CCC(F)(F)CC1 71609058 YBAXHQHIEFEKIF-UHFFFAOYSA-N 192.205 2.677 0 40 AFAB in-vitro CCCc1cc(C(=O)O)ccc1Cl 95943592 KLTNVPFKUYHPGE-UHFFFAOYSA-N 198.649 2.991 0 40 AFAB in-vitro CCCCCC[C@H]1CCC[C@H]1NN 104556359 CBDYMWOOXPHFDK-WDEREUQCSA-N 184.327 2.589 0 40 AFAB Cc1cc(F)cc(N2CCCC2)c1 147221473 JAVOLXGJBNKBES-UHFFFAOYSA-N 179.238 2.734 0 40 AFAB CC[C@H]1Cc2[nH]ccc2CN1C(C)C 223716015 PTVKWQFVVWEOBX-NSHDSACASA-N 192.306 2.560 0 40 AFAB C[C@H]1C[C@@H]2C=CC=C[C@@H]2C1 299888558 OFOCZIMZTDPSCP-OWUUHHOZSA-N 134.222 2.775 0 40 AFAB CC(C)n1ncc2c1C[C@H]1CC[C@H]2C1 575425578 SVJRKZSAKAXBTN-UWVGGRQHSA-N 190.290 2.904 0 40 AFAB CC(C)CC(=O)[C@H](C)C(C)C 1561958 ADCMLYKEZQPOKL-SECBINFHSA-N 156.269 2.894 0 40 AFAB CN1[C@H]2CC[C@@H]1C=C(c1ccccc1)C2 5519454 UXLXGUFVIVPRHL-KGLIPLIRSA-N 199.297 2.937 0 40 AFAB CCC[C@H](O)[C@H](C)CCC 5838140 YLTHHPQUTLMNIF-BDAKNGLRSA-N 144.258 2.584 0 40 AFAB CCC(CC)C(=O)NC1CCCCC1 5917399 DTNGVTVVMAMENM-UHFFFAOYSA-N 197.322 2.872 0 40 AFAB C[C@@H]1CC(C)(C)CC2(C1)OCCCO2 6030686 WMQPHZWRWIPBFD-SNVBAGLBSA-N 198.306 2.966 0 40 AFAB CCCCN(C)c1ccccc1N 19279608 UCIBWFNCOHMDMC-UHFFFAOYSA-N 178.279 2.505 0 40 AFAB CCCCN[C@@H]1CCCC[C@H]1C 19906933 XUUVYGVYVQRMAD-GHMZBOCLSA-N 169.312 2.955 0 40 AFAB CCC(=O)Cc1ccccc1Cl 32007636 NGRWKPHMGUEQAD-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB CCCOc1cccc([C@@H](C)NC)c1 34822179 YILLLQAJKQKNRZ-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB N[C@H](CC(F)(F)F)C1CCCCC1 42413226 KGJOHTJBKBBNKQ-MRVPVSSYSA-N 195.228 2.846 0 40 AFAB O[C@H]1CCC[C@@H]1c1ccccc1Cl 53751826 HSRWXLKBFCBATF-KOLCDFICSA-N 196.677 2.968 0 40 AFAB CC[C@@H](N)[C@@H](C)c1ccccc1 59076593 PSBBRUWGPMOLMR-GXSJLCMTSA-N 163.264 2.527 0 40 AFAB in-vitro CCO[C@@H](F)C(Cl)(Cl)Cl 68591134 GRODHENZBGYYBH-GSVOUGTGSA-N 195.448 2.689 0 40 AFAB CCCNc1noc2ccc(C)cc12 72209019 JSDYOYMYEJABHV-UHFFFAOYSA-N 190.246 2.958 0 40 AFAB CSc1cccc(Cl)c1CO 82617036 MDOOEIYIUANSRG-UHFFFAOYSA-N 188.679 2.554 0 40 AFAB in-vitro C[C@]12CC3CC(CO)(C1)C[C@](C)(C3)C2 100013469 RVWLWJAOIBEWAV-QZQSVVMZSA-N 194.318 2.975 0 40 AFAB Cc1cccc2ncc(C(F)F)n12 575628898 FPYOQFLZRLGTGR-UHFFFAOYSA-N 182.173 2.580 0 40 AFAB Nc1cc(Cc2ccccc2)ccc1O 394346 KELKWZKNBJTIRP-UHFFFAOYSA-N 199.253 2.565 0 40 AFAB in-vitro CCC(=O)[C@@H](c1ccccn1)C(C)C 1675459 QBRZWEWJWJOFSO-GFCCVEGCSA-N 191.274 2.800 0 40 AFAB CCCC[C@](C)(O)CCC 1680046 RXSIKQJQLQRQQY-SECBINFHSA-N 144.258 2.728 0 40 AFAB COc1cccc2cc(C)cnc12 34202307 HKEAUNIJRGMLRM-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB C[C@@H]1Cc2cccc(Cl)c2C1=O 36438196 COFDLMSNPDOVIK-ZCFIWIBFSA-N 180.634 2.715 0 40 AFAB Fc1ccc([C@@H]2CCCN2)cc1Cl 40442606 PJWVATQQJDYNQI-JTQLQIEISA-N 199.656 2.904 0 40 AFAB CC(=O)Cc1cc(F)ccc1Cl 43502039 CJPSJVYKVKDSFE-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB O=C1CCC[C@H]1c1ccc(F)cc1 60710772 AEIUHWKAYIZWQW-JTQLQIEISA-N 178.206 2.662 0 40 AFAB in-vitro C[C@@H]1C[C@@H]1COc1ccccc1 85391873 LVQKYINNPWMXPG-NXEZZACHSA-N 162.232 2.721 0 40 AFAB CCOc1cccc([C@@](C)(O)CC)c1 86336362 GXGPPQZIJQMVPE-LBPRGKRZSA-N 194.274 2.703 0 40 AFAB CCCOc1c(C)cccc1C=O 95095134 ICDADRXJJQPDRO-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB CCCCC(=O)[C@H]1CCCCC1=O 114046517 PCEVLHJIKVGLJN-SECBINFHSA-N 182.263 2.505 0 40 AFAB CCCCn1ccc(COC(C)C)n1 408715130 AYPGUJQCMKIVIC-UHFFFAOYSA-N 196.294 2.608 0 40 AFAB C[C@H]1CC(C)(C)Cc2oncc21 575423608 GRNDQPDJPRARGW-ZETCQYMHSA-N 165.236 2.751 0 40 AFAB CCCSC(=O)c1ccccc1 1671039 YPACPXJQEYROHD-UHFFFAOYSA-N 180.272 2.970 0 40 AFAB CC[C@H]1CN=C(c2ccccc2)S1 1679550 RXIHXJVTIBTSGE-JTQLQIEISA-N 191.299 2.959 0 40 AFAB Nc1cc(Cl)c(Cl)cc1F 1706156 FHJVHVKVTUTGTA-UHFFFAOYSA-N 180.009 2.715 0 40 AFAB in-vitro Cc1ccc(C)n1C(C)C 8729234 NWASJYBEIXGELA-UHFFFAOYSA-N 137.226 2.686 0 40 AFAB Clc1ccc2c(c1)[C@H]1O[C@H]1CC2 19796253 ANQJGYQAFBUBFJ-VHSXEESVSA-N 180.634 2.726 0 40 AFAB C[C@@H](O)[C@H]1C[C@@H]1c1ccccc1Cl 20391891 PHARQUNQWNHBTG-SZEHBUNVSA-N 196.677 2.824 0 40 AFAB C[C@@H](N)c1csc2ccccc12 26515976 QHQWHUVCNWLPGV-SSDOTTSWSA-N 177.272 2.921 0 40 AFAB Cc1ccc(Cl)c(Cl)c1N 34238469 KSJUCTMXLJIVIE-UHFFFAOYSA-N 176.046 2.884 0 40 AFAB CC(C)(O)c1nc2ccccc2s1 39220665 FBKGJBUZMQAVRO-UHFFFAOYSA-N 193.271 2.524 0 40 AFAB in-vitro O=C1CCCc2cc(Cl)ccc2N1 39403210 WXZRWXDXKODMJY-UHFFFAOYSA-N 195.649 2.615 0 40 AFAB in-vitro Brc1cccc(C2CC2)n1 42750208 ZVQSZDKUCGKHQL-UHFFFAOYSA-N 198.063 2.722 0 40 AFAB in-vitro Fc1ccc(OC(F)F)c(F)c1F 47203393 MVPWVTXTCSDNRH-UHFFFAOYSA-N 198.090 2.705 0 40 AFAB CCCOc1ccc(F)cc1[C@H](C)O 71464869 NNOWXVGYVKWWNZ-QMMMGPOBSA-N 198.237 2.668 0 40 AFAB CCNc1noc2ccc(C)cc12 72209017 FDHHKYMLCQZLLH-UHFFFAOYSA-N 176.219 2.568 0 40 AFAB CN1CCC[C@H]1c1ccsc1 72221674 LBNIHSARRLUJSE-VIFPVBQESA-N 167.277 2.515 0 40 AFAB C[C@@H](c1ccccc1Cl)[C@@H](C)N 74284253 XRTIATLANYZUMB-HTQZYQBOSA-N 183.682 2.791 0 40 AFAB CO[C@@H](c1ccc(C=O)cc1)C(C)C 85391614 ZUHYEWSEIIRDKI-GFCCVEGCSA-N 192.258 2.843 0 40 AFAB Cc1cc2c(N)c(Cl)ccc2cn1 90411384 RXFKHGGRVMMTEG-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB Cc1cc(C)cc(C2=NCCC2)c1 307155606 MNMXTZNNWVVPLQ-UHFFFAOYSA-N 173.259 2.886 0 40 AFAB Cc1nc2ccccc2[nH]c1=S 17744195 KLCBAOCZHIDYGB-UHFFFAOYSA-N 176.244 2.601 0 40 AFAB in-vitro CC[C@@H](C)Oc1ccc([C@@H](C)N)cc1 20217283 QUNLZXAFJPPLDS-NXEZZACHSA-N 193.290 2.884 0 40 AFAB Cc1nnc(NC2CC2)c2ccccc12 35121136 SIKLHLPUBFEKLP-UHFFFAOYSA-N 199.257 2.513 0 40 AFAB Cc1ccc(Cl)c(CN)c1Cl 228955122 KRUVCPPCUZCAJV-UHFFFAOYSA-N 190.073 2.761 0 40 AFAB c1ccc2c(C34CC(C3)C4)nncc2c1 1772820905 JNUDHLHQVAPKPC-UHFFFAOYSA-N 196.253 2.681 0 40 AFAB CCCCC[C@@]1(C)NC(C)(C)CO1 1716868 HLNRSYPKQGPZNK-NSHDSACASA-N 185.311 2.681 0 40 AFAB CCC[C@@H](C)NCc1cccc(O)c1 19903059 JYYBKJPOYYVOKY-SNVBAGLBSA-N 193.290 2.670 0 40 AFAB CCCCNCc1cccc(F)c1F 35054689 VWLPFZGOWWATOE-UHFFFAOYSA-N 199.244 2.855 0 40 AFAB N[C@@H]1CC[C@H](c2ccc(Cl)cc2)C1 57489851 VLWUANCHXYIWIX-GXSJLCMTSA-N 195.693 2.935 0 40 AFAB CC(C)(O)c1cc(Cl)ccc1F 75845855 HVUZXGQEIPOEHQ-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB CCCSc1ccccc1CCO 95731285 PXJIAUXQOKXINW-UHFFFAOYSA-N 196.315 2.724 0 40 AFAB CC(C)(C)COc1cccc(CO)c1 148040746 MWGDRRKXELMCDN-UHFFFAOYSA-N 194.274 2.604 0 40 AFAB Nc1ccoc1-c1ccccc1 204813007 UONIHABBKBOOGQ-UHFFFAOYSA-N 159.188 2.529 0 40 AFAB Cc1ccc(OCC2CC(C)C2)cn1 256051366 IWMCBXGTWDYLCP-UHFFFAOYSA-N 191.274 2.815 0 40 AFAB CCCCN1C[C@H]2CC=CC[C@H]2C1 1682877 DZWKCGBJDRQHFU-TXEJJXNPSA-N 179.307 2.685 0 40 AFAB CCCCCCN[C@@H]1C=CCC1 4410881 KENAKKBMCYRVEM-LLVKDONJSA-N 167.296 2.875 0 40 AFAB CCCCCN[C@@H]1C=CCCC1 4901000 ADYLNSOBDPSDOL-LLVKDONJSA-N 167.296 2.875 0 40 AFAB Clc1nccc(-c2ccsc2)n1 34227229 GMMIEOYPIKYMEE-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB ClC1=CC2=CC=N[C@@H]2C(Cl)=C1 35269883 BIOUZHQLICNPDQ-QMMMGPOBSA-N 186.041 2.625 0 40 AFAB CC(C)(C)[C@H]1CCC(=O)[C@H](F)C1 36466528 FDEQGSUXDUOCAO-JGVFFNPUSA-N 172.243 2.740 0 40 AFAB CC(=O)c1csc(C(C)(C)C)n1 70848302 AFBLIINTGRGOBD-UHFFFAOYSA-N 183.276 2.643 0 40 AFAB Cc1ccc(F)c2[nH]ccc12 89204635 KSYWTQMQDCCDNG-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro Cc1ccc2c(c1)NCCCC2 31889010 PPYAVPMLZNKKKY-UHFFFAOYSA-N 161.248 2.743 0 40 AFAB CCC[C@@H](N)c1cccc(F)c1 37466107 YVAAOXFAYOJLEF-SNVBAGLBSA-N 167.227 2.626 0 40 AFAB CCOC(=O)c1cccc(C(C)C)c1 39277288 CSIYGOAYHWKJDD-UHFFFAOYSA-N 192.258 2.987 0 40 AFAB CC(C)c1ccc2c(c1)CNCCC2 57936782 BXWAGDWSYPJJGS-UHFFFAOYSA-N 189.302 2.846 0 40 AFAB CCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 238850501 BXSOLIKATCOOBM-QNWJLWSRSA-N 193.334 2.811 0 40 AFAB Cc1cncc(NC[C@@H]2CC[C@H]2C)c1 256053594 SAWVYWYIVDGTGL-MNOVXSKESA-N 190.290 2.848 0 40 AFAB CCC[C@@]1(C)OCC(C)(C)[C@@H](C)O1 1672113 JZJJAIRWNRXTKR-KOLCDFICSA-N 186.295 2.964 0 40 AFAB C[C@H](c1ccccc1)C(C)(C)N 1999319 UMWAUEZOGHNSCH-SECBINFHSA-N 163.264 2.527 0 40 AFAB in-man CCc1ccc([C@@H](N)C(C)C)cc1 4206613 AZZNVHCGSSIBSF-LBPRGKRZSA-N 177.291 2.905 0 40 AFAB in-vitro CCC/C=C\COC(=O)CC(C)C 33838369 SAVRWHQEMHIAEB-SREVYHEPSA-N 184.279 2.932 0 40 AFAB O=C1CC[C@@H](Cc2ccccc2)C1 34288511 NCQWDCHWURQUQD-NSHDSACASA-N 174.243 2.598 0 40 AFAB in-vitro CC[C@@H](C)Oc1ccccc1CNC 34658381 UHTOFTZCCWSTCL-SNVBAGLBSA-N 193.290 2.583 0 40 AFAB NC[C@@H]1C[C@@H]1c1c(F)cccc1Cl 41210075 AOPLKYAXMZWIOE-BQBZGAKWSA-N 199.656 2.541 0 40 AFAB CCOc1cc(C=O)ccc1Cl 72233152 BLQIRGVINPDUSC-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB O=Cc1sc(Cl)cc1Cl 84239115 BUQJCPMDSPIZJW-UHFFFAOYSA-N 181.043 2.867 0 40 AFAB Cc1ncccc1NCc1ccco1 85711867 ZYMQGHBPBLUUFM-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB CC(C)C[C@H]1C(=O)Nc2ccccc21 100003717 UHNMEXRCASTLJV-SNVBAGLBSA-N 189.258 2.768 0 40 AFAB ClC1(Cl)C[C@H]2CC[C@H]1C2 100074309 AVUURMDQMOTMIU-WDSKDSINSA-N 165.063 2.980 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](CCN)C2 108363975 JUNMDSUJASOKCQ-NHCYSSNCSA-N 181.323 2.798 0 40 AFAB Cn1ncc2c1[C@@]1(C)CC[C@@H]2C1(C)C 387818 TZINPEQIWSNFOI-JOYOIKCWSA-N 190.290 2.595 0 40 AFAB CCCCOc1ccc([C@@H](C)N)cc1 2013743 ANOJLHQGMTVKNE-SNVBAGLBSA-N 193.290 2.885 0 40 AFAB c1ccc2ncc([C@H]3CCCN3)cc2c1 6733592 QETHIJNTMQASAU-CYBMUJFWSA-N 198.269 2.659 0 40 AFAB Cc1ccc(C[n+]2ccc(C)cc2)cc1 7814733 SBRGTMCIIDDCAT-UHFFFAOYSA-N 198.289 2.639 0 40 AFAB COc1cc2nc(C)sc2cc1C 9434548 DZCNZXPHJZJKTG-UHFFFAOYSA-N 193.271 2.922 0 40 AFAB CC1=N[C@H](C(C)C)S[C@@H]1C 32164447 FVCWUBASYJVIEJ-SFYZADRCSA-N 157.282 2.565 0 40 AFAB Cc1cc(N)c2ccccc2c1 39238234 MTEAUBISQMFXCE-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB in-vitro CC(=O)N[C@@H](C)c1ccc(C)cc1C 44839435 ULOZUEHHVXHHTA-JTQLQIEISA-N 191.274 2.501 0 40 AFAB N[C@@H]1CC[C@H]1c1ccccc1Cl 68575789 LHHIHKIVABTZCO-WCBMZHEXSA-N 181.666 2.545 0 40 AFAB in-vitro C/C(=C/C(=O)O)CCc1ccccc1 76581374 PKKDVUKRJTUHOI-KTKRTIGZSA-N 190.242 2.650 0 40 AFAB Oc1cccc(NCC2CCC2)c1 87584478 SVKLQANYYUUYKT-UHFFFAOYSA-N 177.247 2.604 0 40 AFAB CC1(C)CCCO/C1=C/Cl 104516243 BTHUQKDNJSLOTK-VOTSOKGWSA-N 160.644 2.903 0 40 AFAB C[C@H]1CC[C@@]2(O)C[C@@H]3CC[C@@]2(C)[C@@H]1C3 390822289 ABTVPIDLUKHFFI-CKIKVBCHSA-N 194.318 2.974 0 40 AFAB Cc1cccc(OC(=O)C2CCC2)c1 363148 FWGLFKMKMVADCI-UHFFFAOYSA-N 190.242 2.701 0 40 AFAB CCC1(c2ccccc2)OCCCO1 1652169 KXOJJQWBUJZJEM-UHFFFAOYSA-N 192.258 2.686 0 40 AFAB Cc1cc(C)c([C@@H](C)O)c(C)c1 2576281 GHPVPUABXGJRAW-SNVBAGLBSA-N 164.248 2.665 0 40 AFAB in-vitro CCCC[C@@H](C)NC(=O)SC 5420850 KZUYKORDEJDMPK-SSDOTTSWSA-N 175.297 2.638 0 40 AFAB CCCNC[C@H](C)c1ccccc1 10474790 JANKNXRKIYMMTB-NSHDSACASA-N 177.291 2.790 0 40 AFAB CCc1ccc(/C(C)=C/C(=O)O)cc1 11628499 ABUQIIJZQQBUMR-CMDGGOBGSA-N 190.242 2.737 0 40 AFAB Cc1ccsc1[C@](C)(O)C(C)C 69637222 URPCSHZRFGVVLM-SNVBAGLBSA-N 184.304 2.920 0 40 AFAB CC1(C)CCC(O)(C(F)(F)F)CC1 70654665 UTPZFCMZNXOMHS-UHFFFAOYSA-N 196.212 2.880 0 40 AFAB CC(C)N1CCC[C@H]1c1ccccn1 72210975 ULCMDIWDSOOPJQ-LBPRGKRZSA-N 190.290 2.627 0 40 AFAB CCCCCCNCCC1CC1 83893690 YTYXBZSFGWYQSZ-UHFFFAOYSA-N 169.312 2.956 0 40 AFAB O=C(c1c(F)cccc1F)C1CCC1 84359040 AYMCDVRBYWWKLJ-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB Cc1cc(O)ccc1C(=O)C(C)C 85223867 IKJSSIGCMJNMLN-UHFFFAOYSA-N 178.231 2.539 0 40 AFAB Clc1ccc2ncc(Cl)n2c1 89201966 MEWVPEBZKYZQRH-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB Cc1cc(F)ccc1C(=O)C(F)F 95917013 ZLMMQOGYVFNVBP-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB c1ccc(-c2c[nH]c(C3CC3)n2)cc1 98176995 OXJLNVQMJYNAOF-UHFFFAOYSA-N 184.242 2.954 0 40 AFAB CN[C@H]1Cc2cccc3cccc1c23 215996811 KWKBUWUYJQVBIC-LBPRGKRZSA-N 183.254 2.656 0 40 AFAB CC(C)(C(=O)O)[C@H]1CCC[C@H](F)C1 221373339 PPALOUPLZOTMBI-YUMQZZPRSA-N 188.242 2.626 0 40 AFAB CCC[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711192 FPZJRYOFJIOFTI-BXKDBHETSA-N 192.306 2.732 0 40 AFAB C[C@H](N)c1cc2ccccc2s1 3705357 OELFZKCSIUHOHM-ZETCQYMHSA-N 177.272 2.921 0 40 AFAB in-vitro O=C(Cc1ccccc1Cl)C1CC1 32009104 CAXVRUHWRJPHLX-UHFFFAOYSA-N 194.661 2.862 0 40 AFAB CC(=O)c1ccc(F)c(C)c1Cl 39038972 IZXVVJXYYXEOGV-UHFFFAOYSA-N 186.613 2.990 0 40 AFAB N[C@H]1CCc2cccc3cccc1c23 39074737 PJYIGONWNQJLJK-LBPRGKRZSA-N 183.254 2.786 0 40 AFAB C[C@@H]1CCCC[C@@H]1NC1CCC1 44480099 QJDFRXZIRCETFA-KOLCDFICSA-N 167.296 2.707 0 40 AFAB CCN(CC)c1ccc([C@@H](C)O)cc1 57508470 OAHINTWITNMPDN-SNVBAGLBSA-N 193.290 2.586 0 40 AFAB C(=C/[C@@H]1CCCCN1)\c1ccccc1 72207714 PDFABPZBVCFOSC-LXKVQUBZSA-N 187.286 2.842 0 40 AFAB CCCN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101569261 SCTWEZAIVUKRDW-BJDJZHNGSA-N 181.323 2.811 0 40 AFAB C[C@H](N)[C@@H]1C[C@H]1c1ccc(Cl)cc1 245229271 SFWUCJIFNPFGPA-SWPVVBRQSA-N 195.693 2.791 0 40 AFAB CC(=O)c1cc(C)c(C)s1 1692672 OANYJDXGTCXYAT-UHFFFAOYSA-N 154.234 2.568 0 40 AFAB CCCCN1Cc2ccccc2C1 26806105 OBITYBCMSIQXKS-UHFFFAOYSA-N 175.275 2.802 0 40 AFAB FC(F)(F)c1cccc2c1NCC2 26894137 APXZRTOUTPSFLL-UHFFFAOYSA-N 187.164 2.673 0 40 AFAB in-vitro CC[C@H](C)NC(=O)c1sccc1C 33018992 MRUVMMYKUZUTFV-QMMMGPOBSA-N 197.303 2.585 0 40 AFAB Nc1ccc2c(c1)CCCCC2 34286282 ZIQAFVONTMJKGG-UHFFFAOYSA-N 161.248 2.538 0 40 AFAB Fc1ccc(Br)s1 34364475 WMCDDNAETBQBMJ-UHFFFAOYSA-N 181.029 2.650 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1ccc(C)s1 34963639 JHIFEUQGEKETHQ-DTWKUNHWSA-N 180.272 2.749 0 40 AFAB c1ccc(SC[C@H]2CCCN2)cc1 43497066 PHVDMEQASCADMJ-SNVBAGLBSA-N 193.315 2.531 0 40 AFAB CCCCCC[C@@H](C)n1ccc(N)n1 71978679 ANESFDMFJDKHJA-SNVBAGLBSA-N 195.310 2.997 0 40 AFAB C[C@H]1C(C)(C)[C@H]2CC[C@]1(C(=O)O)C2 72207046 FMKMKFNTVVWXLE-LAEOZQHASA-N 182.263 2.533 0 40 AFAB CNc1ccc(C2CC2)cc1 79006910 OEQXYWNTPVSPMR-UHFFFAOYSA-N 147.221 2.606 0 40 AFAB CCC(C)(C)c1ccc(CN)cc1 82164374 LFDGDTMOBLZAPS-UHFFFAOYSA-N 177.291 2.833 0 40 AFAB in-vitro c1ccc2c(c1)oc1ncccc12 97673675 BLUQJCZJRDOPGV-UHFFFAOYSA-N 169.183 2.981 0 40 AFAB Cc1cnc2c(C)ccc(C)c2n1 98175267 FNUDJIYDLZJRGK-UHFFFAOYSA-N 172.231 2.555 0 40 AFAB CN(CCF)c1cccc2cc[nH]c12 879344043 MJHSRBQSSAGWQV-UHFFFAOYSA-N 192.237 2.574 0 40 AFAB CC(C)CC(=O)C1CCCC1 1683931 YDMYZSGPMONABQ-UHFFFAOYSA-N 154.253 2.792 0 40 AFAB S=C1CC2(CCCCCC2)CN1 3817291 RBRHMJWQHKXACY-UHFFFAOYSA-N 183.320 2.648 0 40 AFAB FC(F)(F)c1cccc2[nH]ncc12 14985959 KCWIWQGNCLKDJZ-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB in-vitro Fc1ccc(NCC(F)(F)F)cc1 20051891 IEMLJLKAVLLPJU-UHFFFAOYSA-N 193.143 2.800 0 40 AFAB CCOc1cccc(C(=O)CC)c1 36179704 RLKXGQDOIYJXOG-UHFFFAOYSA-N 178.231 2.678 0 40 AFAB Cc1ccc(CNC(C)C)cc1C 36923302 JTRNVNYYTJRWLZ-UHFFFAOYSA-N 177.291 2.801 0 40 AFAB CC1(C)CNc2ccccc2OC1 62519833 RNCUVETWYKRXGF-UHFFFAOYSA-N 177.247 2.517 0 40 AFAB CCCCOc1ccc(C=O)cc1C 66153014 OSWMOBLBJZTDBI-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB c1ccc([C@@H]2CCCCNC2)cc1 74934268 LLRVWGRIEDLUHM-GFCCVEGCSA-N 175.275 2.544 0 40 AFAB in-vitro C/C=C\CC/C=C\C 83333274 LAGGTOBQMQHXON-GLIMQPGKSA-N 110.200 2.919 0 40 AFAB in-vitro C[C@H]1OC(c2ccccc2)O[C@@H]1C 1693646 KELZBYQXUNVXEU-RKDXNWHRSA-N 178.231 2.509 0 40 AFAB C/C(=C\c1ccccc1Cl)[N+](=O)[O-] 5046661 FCXHCITVQOIVMI-VOTSOKGWSA-N 197.621 2.978 0 40 AFAB CC(C)(C)c1nc2cc(N)ccc2o1 19512439 YAIJJYNDSHDPIB-UHFFFAOYSA-N 190.246 2.708 0 40 AFAB in-vitro Cc1[nH]c2ccc(C=O)cc2c1C 34928979 DSPUJWRECLSVSG-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB Cc1c(F)cccc1NC(C)C 43319563 ZWPFCAYJUSBNTQ-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB N=C(NCc1ccco1)C1CCCC1 62988206 OXTQDUFGYFPEBW-UHFFFAOYSA-N 192.262 2.537 0 40 AFAB CC1CC(CNC2CCCCC2)C1 85393026 XYGFKNCJSRLZED-UHFFFAOYSA-N 181.323 2.955 0 40 AFAB CCCNCc1cccn1[C@@H](C)CC 223689341 FNSWHMRUOJCFEH-NSHDSACASA-N 194.322 2.959 0 40 AFAB C[C@H]1CC[C@@H]1COc1ccccn1 256050376 DUNODFMDNVVXMG-VHSXEESVSA-N 177.247 2.507 0 40 AFAB Fc1ccc(C2CC2)c(F)c1F 1250032212 DYMGGUFVNABPFG-UHFFFAOYSA-N 172.149 2.981 0 40 AFAB Cc1cc(-c2csc(N)n2)c(C)o1 20437408 RIDPPBQSUDEXBU-UHFFFAOYSA-N 194.259 2.602 0 40 AFAB in-vitro CC(C)CNCc1cc(F)ccc1F 37228233 MTQFOOGKWRZNSM-UHFFFAOYSA-N 199.244 2.710 0 40 AFAB C[C@@H](CC1CCCCC1)C(=O)O 39375468 SAOPJNFYPNUPSE-QMMMGPOBSA-N 170.252 2.678 0 40 AFAB in-vitro CCC[C@H](O)c1ccc(N(C)C)cc1 41206310 SAEHZCRXKBUDFK-LBPRGKRZSA-N 193.290 2.586 0 40 AFAB CC[C@H]1Cc2c(N)ccc(Cl)c2O1 616567641 HIIXNGXWCMXXDG-LURJTMIESA-N 197.665 2.636 0 40 AFAB O=COCCCCCc1ccccc1 1674185 IDYQRXZCSSRWLP-UHFFFAOYSA-N 192.258 2.572 0 40 AFAB C/C(C(=O)O)=C(/C)c1ccccc1 1702415 QXMYQAUGBLHFFT-CMDGGOBGSA-N 176.215 2.565 0 40 AFAB C=Cn1cccc1[C@@H](O)C(C)(C)C 5481459 QLXPNRICZRXANW-SNVBAGLBSA-N 179.263 2.668 0 40 AFAB CSc1nc2ccc(C)cc2[nH]1 5818404 CSBXMMFTIUOIHE-UHFFFAOYSA-N 178.260 2.593 0 40 AFAB Cc1cccc2nc(S)sc12 36476404 CVYMKCJLRXOQBG-UHFFFAOYSA-N 181.285 2.893 0 40 AFAB CCc1nc(Cl)cc(C(C)C)n1 36755729 XJHQTCPKAMHTHF-UHFFFAOYSA-N 184.670 2.816 0 40 AFAB COC[C@H](C)Nc1ccc(F)cc1C 53172312 CQINXLKRVHOHPN-VIFPVBQESA-N 197.253 2.581 0 40 AFAB Cc1ccsc1[C@@](C)(O)C1CC1 84375190 DLGHAYWYUBAQDZ-JTQLQIEISA-N 182.288 2.674 0 40 AFAB COc1ccc(SC(C)C)cc1N 85395104 SQYNDNHAMVOXGX-UHFFFAOYSA-N 197.303 2.778 0 40 AFAB Nc1ccc([C@@H]2CC2(F)F)c(F)c1 1504244832 JSSRGSMTAIKGJP-ZETCQYMHSA-N 187.164 2.531 0 40 AFAB CCc1ccc(NC2=NCCC2)cc1 3866617 NHNASUWQMTUPGC-UHFFFAOYSA-N 188.274 2.853 0 40 AFAB CC/C(=C\C(=O)O)c1ccc(C)cc1 11628517 RLCKVRQDOMHDIV-CSKARUKUSA-N 190.242 2.873 0 40 AFAB Cc1cc(C)c(C[C@@H](C)O)c(C)c1 53300933 IOMZSIPZPRKMEC-LLVKDONJSA-N 178.275 2.535 0 40 AFAB Cc1cc(N)cc2nc(C(C)C)oc12 62520684 VSDAJBGVIBICFQ-UHFFFAOYSA-N 190.246 2.842 0 40 AFAB CC[C@@H](C)C(=O)c1cccc(OC)c1 82561292 SYAVPMQZYCIRFI-SECBINFHSA-N 192.258 2.924 0 40 AFAB Cc1ccc(C(C)C)c(NC=O)c1 96316045 ZTMBZGORWPCECJ-UHFFFAOYSA-N 177.247 2.687 0 40 AFAB CC(C)CC1(c2cc(O)n[nH]2)CCC1 575422629 IFWUZLPWWVGLEZ-UHFFFAOYSA-N 194.278 2.583 0 40 AFAB FC1(F)CCCCC12CCNCC2 606301402 SSPIXHJYDMBPCA-UHFFFAOYSA-N 189.249 2.566 0 40 AFAB NNc1ccc(Cl)c2ccccc12 2546165 SUAUXZSEZGDIQR-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCC(C)(Br)CC 2560384 ZRPQYKLJSOLRPZ-UHFFFAOYSA-N 165.074 2.960 0 40 AFAB CCCCN1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 5973475 PQIMOMBLIVOHTI-RNJOBUHISA-N 191.318 2.540 0 40 AFAB CC(C)N1CCC[C@H]1c1cccnc1 14684436 OJOQSAUJSDBWFO-LBPRGKRZSA-N 190.290 2.627 0 40 AFAB CCCCN[C@@H]1CCC[C@H](C)C1 19906937 KFJUEEKIJVBZSQ-WDEREUQCSA-N 169.312 2.955 0 40 AFAB CCc1ccc([C@H]2C[C@@H]2[C@@H](C)N)cc1 20392063 MRLDOPQNZJDFKE-OASPWFOLSA-N 189.302 2.700 0 40 AFAB CC(C)n1c(Cl)nc2c1CCCC2 22126226 HICYLIQGBVFHQW-UHFFFAOYSA-N 198.697 2.996 0 40 AFAB O=Cc1ccc(F)c(C2CC2)c1 52886464 LVVBPBKJOBKDKL-UHFFFAOYSA-N 164.179 2.516 0 40 AFAB in-vitro CC(C)CCN[C@H]1CCCSC1 61571043 POTARSDVLPDECC-JTQLQIEISA-N 187.352 2.518 0 40 AFAB Cc1ccc2c(c1)c([C@@H](C)N)cn2C 71492800 PAIZQMJBIVAIJE-SECBINFHSA-N 188.274 2.506 0 40 AFAB CNc1noc2cccc(Cl)c12 72209007 IHSUKGSIQCPTEE-UHFFFAOYSA-N 182.610 2.523 0 40 AFAB Cc1csc(-c2csc(N)n2)c1 90399857 NFAIOGXJIPWLAS-UHFFFAOYSA-N 196.300 2.762 0 40 AFAB CC1=CC(C)(C)Nc2cc(O)ccc21 98178222 GDXFUCLITVBASU-UHFFFAOYSA-N 189.258 3.000 0 40 AFAB CCCC1=N[C@@H](C)Cc2[nH]ccc21 223707649 ZRXMMWWBPOJDQZ-QMMMGPOBSA-N 176.263 2.549 0 40 AFAB CN[C@H](C)Cc1ccc2ccoc2c1 299817279 QLAAURQYEAEHBO-SECBINFHSA-N 189.258 2.583 0 40 AFAB in-vitro OCc1cc(F)cc2ccsc12 1083812857 IACKTJVTRGRHLF-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB O=[N+]([O-])/C=C/c1ccc(Cl)s1 334106 IEFOBMWMGIWTAW-ONEGZZNKSA-N 189.623 2.649 0 40 AFAB C[S@@](=O)/C=C/C=C/c1ccccc1 2027773 FNRJQDRZOIQVST-XQFKDVIGSA-N 192.283 2.592 0 40 AFAB COC(=O)Nc1cccc(Cl)c1C 3195859 LPQHIDAPRDMICL-UHFFFAOYSA-N 199.637 2.827 0 40 AFAB Nc1cc(-n2cccc2)ccc1Cl 4937201 VNQKJFLOBOWCPY-UHFFFAOYSA-N 192.649 2.713 0 40 AFAB NC[C@@H](c1ccc(Cl)cc1)C1CC1 19726190 FFHOVLBOLZUYQE-LLVKDONJSA-N 195.693 2.792 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1cccc(C)c1 20392021 MFFPDAYLLDNDGX-VXGBXAGGSA-N 174.243 2.688 0 40 AFAB Nc1c(Cl)ncc(Cl)c1Cl 26896403 FFGMRXDJMIMWNM-UHFFFAOYSA-N 197.452 2.624 0 40 AFAB NCCCCc1ccc(Cl)s1 36156566 TURFELNEHAJUBG-UHFFFAOYSA-N 189.711 2.683 0 40 AFAB in-vitro Cn1c(=S)[nH]c2cccc(Cl)c21 36890773 FCQTUHPUSUEHMC-UHFFFAOYSA-N 198.678 2.889 0 40 AFAB CC(C)[C@H](N)c1ccccc1Cl 38078501 XOALSEFEPRQWJI-JTQLQIEISA-N 183.682 2.996 0 40 AFAB in-vitro CC(C)C(=O)c1ccc(O)c(Cl)c1 41209537 SLVNOAGCWQCQFQ-UHFFFAOYSA-N 198.649 2.884 0 40 AFAB CC(=O)CCC1CCCC1 48733096 YRLAELHRQPTDAX-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB in-vitro Cc1c(CN)oc2ccc(Cl)cc12 52068845 MUJKEGDRMGRMQN-UHFFFAOYSA-N 195.649 2.853 0 40 AFAB CSCCC(=O)c1ccccc1 69984383 ZOPCTULTJSNYLC-UHFFFAOYSA-N 180.272 2.622 0 40 AFAB C=Cc1cnc(N(CC)CC)cc1C 72223272 WEEGPTMOILSSGY-UHFFFAOYSA-N 190.290 2.879 0 40 AFAB CCOc1cc(C)cc(C)c1C=O 75568561 XJMIDUFKVJRUFL-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB O=Cc1cccc(OCC2CCC2)c1 78404199 IICVGWFEIFIMDC-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB CCCNCc1ccn([C@H](C)CC)c1 223692824 CTIQYFGJBSVIDU-LLVKDONJSA-N 194.322 2.959 0 40 AFAB CCCNc1nn(C(C)C)cc1C 256052689 OHOKUDAUBRCDSU-UHFFFAOYSA-N 181.283 2.594 0 40 AFAB O=C1Nc2ccc3c4c(ccc1c24)CC3 1686216 UPOALHXKOJUIFT-UHFFFAOYSA-N 195.221 2.504 0 40 AFAB CC(C)COc1ccccc1 1718955 ONNUYWHIJSKABC-UHFFFAOYSA-N 150.221 2.721 0 40 AFAB O=C(c1cc(F)cc(F)c1)C1CCC1 2514344 AEAOMRLAVWNOLK-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB CN1C(=S)c2cccc3cccc1c23 3013083 YVWPVXGKDXTJJT-UHFFFAOYSA-N 199.278 2.965 0 40 AFAB Clc1nccc(-c2cccs2)n1 12370889 DTDHCBGOLGIIOA-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB in-vitro CCc1ccc(O)c2c1[C@@H](C)CC2=O 20283958 LRPHEGCBKXMDQU-ZETCQYMHSA-N 190.242 2.645 0 40 AFAB N[C@@H](Cc1ccccc1)C1CCCC1 32008193 HFYGDTFACFGSDK-ZDUSSCGKSA-N 189.302 2.747 0 40 AFAB in-vitro O=C1CCC2(CCCC2)CC1 34332070 DSIGHSFWYLVBJF-UHFFFAOYSA-N 152.237 2.690 0 40 AFAB in-vitro Cc1nsc(Nc2ccccc2)n1 39252260 JLSPMPIVBMKBEA-UHFFFAOYSA-N 191.259 2.590 0 40 AFAB NC[C@@H]1CCCc2ccc(Cl)cc21 41207224 YKHDSPKECPKABG-VIFPVBQESA-N 195.693 2.719 0 40 AFAB c1cc(-c2ccc3cn[nH]c3c2)ccn1 44830647 LLNAANRKGDGDHY-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Cc1ccc(F)cc1C(=O)C(C)C 55346072 TWSGHMFVRPKTJT-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB Cc1cccc2cc(N)ccc12 71256647 WAUFGYFJDAVDGM-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB CCC[C@@H]1CCCCC[C@H]1NC(C)=O 28293 JKPDKSYZRLVCRX-VXGBXAGGSA-N 197.322 2.872 0 40 AFAB Cc1ccc(CCCC(=O)O)c(C)c1 1635720 UKUFUTCEBAUOMN-UHFFFAOYSA-N 192.258 2.711 0 40 AFAB CCCN(CCC)C(=O)C=C(C)C 1667411 ISZHNLMQTTYWQD-UHFFFAOYSA-N 183.295 2.601 0 40 AFAB C/C(Cl)=C/CNC/C=C(/C)Cl 2508705 TTYRCXIDJLTWSI-VHOZIDCHSA-N 194.105 2.861 0 40 AFAB in-vitro C1=C[C@H]2CCCC[C@@H]2C=C1 2558868 YFCFOZJMGWBVFX-UWVGGRQHSA-N 134.222 2.919 0 40 AFAB CC(=O)[C@@H]1[C@@H](C)CC[C@H]1C(C)C 3846080 CHJWUKMEDPBBML-LSJOCFKGSA-N 168.280 2.894 0 40 AFAB COc1cccc2sc(C)nc12 27986941 TUOBUQBWIXBEHR-UHFFFAOYSA-N 179.244 2.613 0 40 AFAB Clc1ccc2c(c1)nc1n2CCC1 32232219 MASPHHVIOIFIJH-UHFFFAOYSA-N 192.649 2.636 0 40 AFAB Cc1cc2ncccc2nc1Cl 36652414 ZLMWTBCPHZEGLU-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB Fc1cc(F)c2scnc2c1 44712734 SJCQCBHFYJXBKB-UHFFFAOYSA-N 171.171 2.575 0 40 AFAB CCC[C@H](O)c1cc(F)ccc1C 52138551 JWKFQQBWAYCUMZ-NSHDSACASA-N 182.238 2.968 0 40 AFAB Cc1cc2ncc(Cl)nc2cc1C 344444 HGMIATOQJCNPOO-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB CCCc1ccc(F)cc1 2562418 LUJGLFMPEZIRRP-UHFFFAOYSA-N 138.185 2.778 0 40 AFAB CC1(C)COC2(CCCCC2)OC1 4410709 QIFSGRPJUXQGMD-UHFFFAOYSA-N 184.279 2.720 0 40 AFAB C[C@@H]1CC(=O)c2[nH]c3ccccc3c2C1 32158158 AAXIFVWYYPKXLW-QMMMGPOBSA-N 199.253 2.933 0 40 AFAB CC[C@]1(O)C[C@@H](C)CC(C)(C)C1 37375535 YGFGIINUFVLBLJ-ONGXEEELSA-N 170.296 2.974 0 40 AFAB COc1ccccc1[C@H](N)C(C)(C)C 37467050 PXIJCAOLUOHTES-NSHDSACASA-N 193.290 2.741 0 40 AFAB in-vitro CC[C@@H](C)Oc1ccc(N)cc1C 37715596 CHOTWILILQVKLU-SECBINFHSA-N 179.263 2.755 0 40 AFAB N[C@H]1CCCc2cc(Cl)ccc21 95786673 MBBWLMFFVWVGIC-JTQLQIEISA-N 181.666 2.676 0 40 AFAB C[C@H]1CC[C@H]1CNc1ccccn1 256052907 PDBZFXVVPQGUEY-UWVGGRQHSA-N 176.263 2.540 0 40 AFAB CC(=O)c1cc(C)ccc1Cl 2507461 OYXIUVGNYBMJMD-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB Cc1cccc(C(=O)C2CC2)c1C 2514277 VJQRUCGHEKKBMP-UHFFFAOYSA-N 174.243 2.896 0 40 AFAB C/C=C\[C@H](O)C1CCCCC1 5225344 WZIIBXRIIUAFOT-RILPQGNRSA-N 154.253 2.504 0 40 AFAB Fc1ccc2[nH]c3ncccc3c2c1 13212956 PORCQRVEDJSRCX-UHFFFAOYSA-N 186.189 2.855 0 40 AFAB COc1cccc([C@@H](C)NC2CC2)c1 21957494 MWQMHNNIPNCATC-SECBINFHSA-N 191.274 2.508 0 40 AFAB CSc1sccc1C 39311088 KKAGIXFQVFDQGN-UHFFFAOYSA-N 144.264 2.778 0 40 AFAB COC[C@H](C)Nc1cc(C)ccc1C 53172348 BFGXOQOCVDUPLO-NSHDSACASA-N 193.290 2.750 0 40 AFAB C[C@@H]1CCc2sc(C=O)cc2C1 75464530 TVEPNPCBQITNKY-SSDOTTSWSA-N 180.272 2.685 0 40 AFAB ClC1=C[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]12 104279515 CQDDJTXBVHUDCG-VHLIYBROSA-N 190.673 2.973 0 40 AFAB Nc1ccc(C2CC(F)(F)C2)cc1 107270293 AVNBTLDXIAPXMF-UHFFFAOYSA-N 183.201 2.782 0 40 AFAB CCOc1cc(Cl)c(Cl)cn1 330996 PXESMQQYWMLJHB-UHFFFAOYSA-N 192.045 2.787 0 40 AFAB CCCC(=O)CC(=O)c1ccccc1 4353334 WBMJETLNTZLTFE-UHFFFAOYSA-N 190.242 2.629 0 40 AFAB Oc1ccc(O)c2c1[C@@H]1C=C[C@H]2CC1 12403009 KPVRUCZEWXEFJB-OCAPTIKFSA-N 188.226 2.629 0 40 AFAB CC(C)c1cccc2c(=O)cc[nH]c12 35731136 FLZSXKHDQLRZMM-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB Cc1nn([C@@H](C)C2CC2)c(C)c1C 40932285 ZEJLMPCOBCLYFU-JTQLQIEISA-N 178.279 2.779 0 40 AFAB C1CCC(SC2CCNCC2)CC1 43501287 MCHBRCZMVBCLLU-UHFFFAOYSA-N 199.363 2.804 0 40 AFAB Cc1cc(N)c2c(F)ccc(C)c2n1 50870216 WKSQQAASJQGCAL-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB C1CCCC([C@H]2CCCN2)CC1 53713764 MJNBVIOJIBJIQG-LLVKDONJSA-N 167.296 2.709 0 40 AFAB CC[C@@](C)(O)c1cc(C)ccc1OC 55261503 YXXDAOGFMIZJSN-GFCCVEGCSA-N 194.274 2.621 0 40 AFAB CC[C@H](O)c1ccc(SC)nc1C 72224073 WYJCIHNPKZVBAT-VIFPVBQESA-N 197.303 2.555 0 40 AFAB N[C@@H]1CCCNc2ccc(Cl)cc21 74240734 WHMMWQSXDZGNEK-SECBINFHSA-N 196.681 2.546 0 40 AFAB COc1cc(Cl)c(C)cc1C(C)=O 83183782 REZHPRVIFFWIPL-UHFFFAOYSA-N 198.649 2.860 0 40 AFAB O=Cc1cccc(C2CCC2)c1 95699078 BYOYDAYYZRCFAQ-UHFFFAOYSA-N 160.216 2.767 0 40 AFAB Clc1cnc2sccc2c1 142295845 GZCVKXAMQPPBES-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB CC(C)N1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223712505 BUAZYQJMPACLRH-UWVGGRQHSA-N 192.306 2.731 0 40 AFAB CC[C@@H](C)OCC(F)(F)C(F)F 1083806405 UWUAMIFRFVTMNJ-RXMQYKEDSA-N 188.164 2.702 0 40 AFAB CC[C@H](N)c1cc(C)ccc1C 19971523 XPMSOVRYPXMULZ-NSHDSACASA-N 163.264 2.713 0 40 AFAB in-vitro Cc1cccc2cccc(C(=O)O)c12 32207979 FLBHUCKQJRXXQB-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB C=CC(=O)Nc1ccc(F)cc1Cl 36334331 KHJQXGZPEIAXRB-UHFFFAOYSA-N 199.612 2.604 0 40 AFAB COc1cccc2c1C=CC(C)(C)O2 36466802 HGQCLXRBUSIECF-UHFFFAOYSA-N 190.242 2.879 0 40 AFAB c1cnc(NC2CCCCCC2)cn1 36962562 UCXURVIJLSHHRQ-UHFFFAOYSA-N 191.278 2.611 0 40 AFAB CN[C@H]1CCCC[C@H]1c1ccccc1 37414300 MEBMVSVBSGKFAK-STQMWFEESA-N 189.302 2.932 0 40 AFAB C[C@H]1CCC(=O)[C@H](C(=O)C(C)(C)C)C1 43651416 TXBOVKTZHPQCOK-DTWKUNHWSA-N 196.290 2.607 0 40 AFAB CC[C@@H]1C[C@H]2C=C[C@@H]1C2 95862951 QHJIJNGGGLNBNJ-IWSPIJDZSA-N 122.211 2.609 0 40 AFAB CCCCO[C@@H]1CN[C@H](CCCC)C1 217854044 QSJQWJAOPJHBAZ-NEPJUHHUSA-N 199.338 2.724 0 40 AFAB Cc1cc2c3cccn3ccn2c1 492436 HISXEXBGIKZGQV-UHFFFAOYSA-N 170.215 2.500 0 40 AFAB CCCc1cc(C)ccc1O 1692480 NNPMYBBCIDUAJD-UHFFFAOYSA-N 150.221 2.653 0 40 AFAB C1=CC[C@@H]2CC=C[C@H]2C1 1849920 UFERIGCCDYCZLN-RKDXNWHRSA-N 120.195 2.529 0 40 AFAB in-vitro CC(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C 2559066 NGTMQRCBACIUES-IVZWLZJFSA-N 166.264 2.648 0 40 AFAB Cc1ccc(CN2CCCCC2)cc1 4434915 JSGULDBTVVNANL-UHFFFAOYSA-N 189.302 2.981 0 40 AFAB Nc1cc2oc3ccccc3c2cc1N 5939946 MBMZZCSGLBNFEA-UHFFFAOYSA-N 198.225 2.750 0 40 AFAB C(=C\c1ccncc1)\c1ccncc1 8580873 MGFJDEHFNMWYBD-UPHRSURJSA-N 182.226 2.647 0 40 AFAB CCOc1cccc2cc[nH]c12 35635687 UOFKEBQFRTULGS-UHFFFAOYSA-N 161.204 2.567 0 40 AFAB Cc1c([C@H](C)N)oc2ccc(F)cc12 36928746 GMYNJYUMIFYTFP-ZETCQYMHSA-N 193.221 2.900 0 40 AFAB in-vitro CC(C)(C)CNCc1ccccc1 37927707 WWEAQWSEERPMNP-UHFFFAOYSA-N 177.291 2.822 0 40 AFAB in-vitro CC(C)(C)[C@H](C(=O)O)c1ccccc1 38212692 DAOGRNTZCLFPNH-JTQLQIEISA-N 192.258 2.901 0 40 AFAB Cc1cccc(CC(C)(C)C(=O)O)c1 41205885 XYLAUYYZVFNQQU-UHFFFAOYSA-N 192.258 2.648 0 40 AFAB C[C@H]1CCCc2ccccc2[C@H]1N 43649758 OJUDKQMJOKWXNL-CABZTGNLSA-N 175.275 2.659 0 40 AFAB in-vitro COc1ccc(Cl)c2[nH]ccc12 44184826 KXAKECTWOHCOSY-UHFFFAOYSA-N 181.622 2.830 0 40 AFAB CCC(F)(F)c1cccnc1 77011109 NPIGYYZPCODXEA-UHFFFAOYSA-N 157.163 2.583 0 40 AFAB CCCOc1cccc(Cl)c1N 96373375 IQCKYBIIVRXJHA-UHFFFAOYSA-N 185.654 2.711 0 40 AFAB C/C(=C/c1ccccc1)C1(N)CC1 98044320 YBGPESYKXOKOBJ-KTKRTIGZSA-N 173.259 2.581 0 40 AFAB C[C@H]1CCC[C@@]2(C)C[C@H]12 101043959 QOWCBKMQPRAPGD-YIZRAAEISA-N 124.227 2.833 0 40 AFAB Cc1c(F)cccc1[C@@H]1C[C@H]1[C@H](C)O 252515768 NFZOHHBTLCICDG-LSJOCFKGSA-N 194.249 2.618 0 40 AFAB CC(C)(C)CN[C@H]1CSC1(C)C 306263876 ZFDGEIAOIDFBFX-QMMMGPOBSA-N 187.352 2.516 0 40 AFAB CCCCn1ccc(COCCC)n1 408715195 FELNOLQPRCFTGQ-UHFFFAOYSA-N 196.294 2.610 0 40 AFAB CCO/C=C(\OCC)[Si](C)(C)C 953019068 MCCQJBKYBMWWLJ-CMDGGOBGSA-N 188.343 2.778 0 40 AFAB Cc1cccc(C[C@@H](C)CC(=O)O)c1 507859 OOAHVAKPAKCMHB-SNVBAGLBSA-N 192.258 2.648 0 40 AFAB Cc1cc(O)c(C(C)C)cc1N(C)C 1724835 APGHVEFQUFCLPP-UHFFFAOYSA-N 193.290 2.890 0 40 AFAB FC1(F)CCCCC1 2510716 ZORQXIQZAOLNGE-UHFFFAOYSA-N 120.142 2.586 0 40 AFAB CCCCOC(=O)N1CCCC[C@H]1C 4901259 HBXFIENEPNATKS-SNVBAGLBSA-N 199.294 2.798 0 40 AFAB Cc1ccc2c(c1)c(C=O)c(C)n2C 4922112 LKIGDPPNHGJUQB-UHFFFAOYSA-N 187.242 2.608 0 40 AFAB in-vitro CC[C@H](C)n1c(C)cc(C=O)c1C 9261769 QBQWLXXOHSLHTO-QMMMGPOBSA-N 179.263 2.888 0 40 AFAB C[C@@H]1CCc2cc(C(=O)O)sc2C1 17043696 ZQTJFMHZZAFJPN-ZCFIWIBFSA-N 196.271 2.571 0 40 AFAB O=Cc1ccc(Cc2ccccc2)o1 22113261 BEMMSXOPWRZIOY-UHFFFAOYSA-N 186.210 2.683 0 40 AFAB O=C1CC[C@H](Cc2ccccc2)C1 34288512 NCQWDCHWURQUQD-LLVKDONJSA-N 174.243 2.598 0 40 AFAB in-vitro O=Cc1ccc(CC2CCCCC2)[nH]1 75425715 GZLMBUSTMUJFJM-UHFFFAOYSA-N 191.274 2.950 0 40 AFAB Clc1ccnc(C2CC2)c1 82407193 CYJHHFWJKUXBRT-UHFFFAOYSA-N 153.612 2.612 0 40 AFAB CCCc1c(N)cnn1C1CCCC1 85634608 HHTDJQFSFJDKMI-UHFFFAOYSA-N 193.294 2.533 0 40 AFAB in-vitro Cc1cc([Si](C)(C)C)ccc1F 195756242 OTLLTGMNHDHDFA-UHFFFAOYSA-N 182.314 2.679 0 40 AFAB CCCc1ccc(CO)n1CC(C)C 226025744 VLKOFDNBTPOJJR-UHFFFAOYSA-N 195.306 2.589 0 40 AFAB CCOC(=O)C1C[C@@H]2CCCC[C@H]2C1 575422069 FKTALHRLUKHPQW-UWVGGRQHSA-N 196.290 2.766 0 40 AFAB CC[C@@H]1Sc2ccccc2NC1=O 259786 LOQBNBMYVUDPHC-QMMMGPOBSA-N 193.271 2.509 0 40 AFAB CCCCC(=O)Nc1ccc(F)cc1 2057693 OJKJOPVTPZLJJV-UHFFFAOYSA-N 195.237 2.954 0 40 AFAB Oc1cnc2ccccc2c1Cl 32221259 CROCQRVPMDNMEU-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB in-vitro CCCCC[C@@H](C)CCO 34275318 CLFSZAMBOZSCOS-SECBINFHSA-N 144.258 2.585 0 40 AFAB Brc1cc2ccccc2[nH]1 36448509 ZPRQXVPYQGBZON-UHFFFAOYSA-N 196.047 2.930 0 40 AFAB CC(C)(C)CNc1ccncc1 40494198 ATBPRHUDVVIAPT-UHFFFAOYSA-N 164.252 2.540 0 40 AFAB C[C@H]1CCCC[C@H]1NC1CCC1 44480105 QJDFRXZIRCETFA-GXSJLCMTSA-N 167.296 2.707 0 40 AFAB CSc1nc(C)c2ccccc2n1 59431799 ZHJVJLFNCJXUKT-UHFFFAOYSA-N 190.271 2.660 0 40 AFAB CCNCc1cc(C)ccc1OCC 71403810 CGEFDKFIVYODNY-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB Fc1ccc(Cl)c([C@H]2CCCN2)c1 72201782 CGGMZNBMOLQQOL-SNVBAGLBSA-N 199.656 2.904 0 40 AFAB Cc1cnc(C(F)(F)F)cc1C 196884914 FMFJYDNHFUUBBE-UHFFFAOYSA-N 175.153 2.717 0 40 AFAB O=C(c1cc(F)cc(F)c1)C1CC1 2514299 YHFLTSHXQSQPMB-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CCc1ccc([C@H]2C[C@@H](C)CCN2)o1 71790822 TVXUKQIKMWSFQP-GXSJLCMTSA-N 193.290 2.903 0 40 AFAB in-vitro CC[C@@H]1c2ccccc2N[C@H]1C 74941177 YQTHBLHVUIPAEY-IUCAKERBSA-N 161.248 2.994 0 40 AFAB c1ccc(-c2n[nH]c3ccccc23)nc1 76189977 IOPXHRCFWXPUIB-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB CC(C)C1(C)CCC(O)CC1 148567613 MREUJWXYTKIPBR-UHFFFAOYSA-N 156.269 2.584 0 40 AFAB CCOC(Cc1ccccc1)OCC 1570892 FYERTDTXGGOMGT-UHFFFAOYSA-N 194.274 2.628 0 40 AFAB endogenous,in-man Cc1c(C)c(C)c(CCN)c(C)c1C 4323626 JFLFQSJPOUSVCM-UHFFFAOYSA-N 191.318 2.730 0 40 AFAB N[C@H](c1ccc(F)cc1)C1CCC1 19421396 URHZIKVJKQVHEV-NSHDSACASA-N 179.238 2.626 0 40 AFAB in-vitro CCC(=O)c1cccc2cccnc12 35269656 IWVMDHNJDOULLZ-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB O=C1C[C@@H]2C[C@H](C1)c1ccccc12 39286871 KEACXSSYYTXFJR-DTORHVGOSA-N 172.227 2.620 0 40 AFAB CCC(=O)CC(=O)c1cccc(C)c1 41046961 SWUMLMYLAPVVLW-UHFFFAOYSA-N 190.242 2.547 0 40 AFAB C[C@@H]1C[C@@H]1c1ccccc1 49984552 OXZUHSZKOFUBFW-SCZZXKLOSA-N 132.206 2.810 0 40 AFAB in-vitro CSc1c(C)cc(N)cc1C 60316447 CGVORISKZHZSQT-UHFFFAOYSA-N 167.277 2.608 0 40 AFAB CCOc1ccc(S)cc1C 62714221 QLFPBRRLSUFXCH-UHFFFAOYSA-N 168.261 2.682 0 40 AFAB CCc1cccc2c(C)cc(N)nc12 72206408 YSSXBRWOSGIBDC-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB CC[C@H](C)n1c(C)cc(CN)c1C 82635106 ORYCSESNKGDGDZ-QMMMGPOBSA-N 180.295 2.535 0 40 AFAB COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]1[C@H]23 101037045 JXGLXMDIQUFANU-DJIHRAIXSA-N 184.238 2.692 0 40 AFAB C[C@H]1C(C)(C)[C@@H]2CC[C@]1(C(=O)O)C2 103611482 FMKMKFNTVVWXLE-RNSXUZJQSA-N 182.263 2.533 0 40 AFAB CC(=O)CCCCC(C)C 32149689 OPSQVVYXYQMUEV-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB Cc1cc([C@@H]2CCCCN2C)ccn1 72219471 VLJKVMZTAAIZRN-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB CCCOc1ccc2nc(C)oc2c1 72226013 HVZXQNNPBSTFTK-UHFFFAOYSA-N 191.230 2.925 0 40 AFAB O=Cc1nccc2ccc(Cl)cc12 82768965 BPGZRSYWIYBSDC-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB in-vitro Cc1cncc(NC[C@H]2CC[C@H]2C)c1 256053593 SAWVYWYIVDGTGL-GHMZBOCLSA-N 190.290 2.848 0 40 AFAB Oc1ccc(C2SCCS2)cc1 157332 LTNPCGWCUVDEEY-UHFFFAOYSA-N 198.312 2.871 0 40 AFAB CCSC1=NC(C)(C)C[C@H](C)O1 338277 LBFMRAUCPFQHLE-ZETCQYMHSA-N 187.308 2.683 0 40 AFAB Cc1ccc(CN2CCCCC2)o1 1596268 FNRSGEFEPAOAOW-UHFFFAOYSA-N 179.263 2.574 0 40 AFAB CCCCCOCc1cc(C)no1 1610768 ACUKQRWUKQPICG-UHFFFAOYSA-N 183.251 2.690 0 40 AFAB CCCCN(CCCC)C(=O)CC 1871156 XAROAZKXMDRYAF-UHFFFAOYSA-N 185.311 2.825 0 40 AFAB C[C@H]1CCC[C@H](CCO)CC1 4691793 RTDQNBGTIROCLY-UWVGGRQHSA-N 156.269 2.585 0 40 AFAB CCCCCC(=O)OC(C)(C)C 14438541 DANUJARGWMPVQX-UHFFFAOYSA-N 172.268 2.908 0 40 AFAB CCC(=O)c1cc(C)c(OC)c(C)c1 39350437 ISASNVGUXOIQLJ-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB CC[C@@H](O)Cc1c(C)cc(C)cc1C 53300931 HTEMKBANIALGQQ-GFCCVEGCSA-N 192.302 2.925 0 40 AFAB CC[C@](C)(O)c1cc(F)ccc1C 55191865 XFPQNZZPWCZQSC-NSHDSACASA-N 182.238 2.752 0 40 AFAB O=Cc1ccc(-c2ccccc2F)[nH]1 74276492 XAZQBICSDXRPGX-UHFFFAOYSA-N 189.189 2.633 0 40 AFAB CCOc1c(C=O)ccc(C)c1C 95095155 MCNFLGGAVGKPCC-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB FC1(F)CCc2ccc(Cl)nc21 107269611 ITAHYILOUDNKBW-UHFFFAOYSA-N 189.592 2.773 0 40 AFAB CC1=CC(=O)O[C@@H](c2ccccc2)C1 161893 SVMFLXHTBXCJEJ-LLVKDONJSA-N 188.226 2.621 0 40 AFAB CCC1(C)SCCS1 397809 HTKIVHYYNMKZDN-UHFFFAOYSA-N 148.296 2.593 0 40 AFAB CC[C@@]1(c2ccccc2)OC[C@@H](C)O1 1652156 TXPYLLJXQFPFHZ-ZYHUDNBSSA-N 192.258 2.685 0 40 AFAB COc1ccc(OC(C)C)c(F)c1 2545254 CAHIPAKPHLPQMU-UHFFFAOYSA-N 184.210 2.622 0 40 AFAB CCc1c(C=O)c2ccccc2n1C 4414195 GEDPMWXHUVVLTF-UHFFFAOYSA-N 187.242 2.553 0 40 AFAB Cc1cccc(Nc2ccc(C)nn2)c1 6667317 WZSQKBGSWMVZLP-UHFFFAOYSA-N 199.257 2.837 0 40 AFAB CC(C)(C)CNc1cccnc1 41051068 GNYFTORFAKIQDR-UHFFFAOYSA-N 164.252 2.540 0 40 AFAB in-vitro N[C@@H](CC(F)(F)F)C1CCCCC1 42413227 KGJOHTJBKBBNKQ-QMMMGPOBSA-N 195.228 2.846 0 40 AFAB Cc1cccc(-c2ccc(N)cc2)n1 45028456 CNWMVBXTZAIBCP-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB in-vitro Cc1cc(F)ccc1CNC(C)C 50569005 BSPAHPWAWDVFPZ-UHFFFAOYSA-N 181.254 2.632 0 40 AFAB c1ccc2c(c1)N[C@@H]1CCCC[C@@H]1O2 70453817 YNEXXWHBUOWOFF-PWSUYJOCSA-N 189.258 2.802 0 40 AFAB Cc1cncc([C@H]2CCCCN2C)c1 72211355 AZEXXNIQKRGAFL-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB [C-]#[N+]c1cc(C)ccc1C 100224756 AQCQQUFIVCZJKV-UHFFFAOYSA-N 131.178 2.854 0 40 AFAB C[C@@H](N)[C@@]12CCC[C@@H]1[C@@H]1CC[C@@H]2C1 100740554 ZBDYDVOVTKTDRB-LZQZFOIKSA-N 179.307 2.550 0 40 AFAB Oc1cc2c3c(cccc3c1)CC2 1758756 OSSBHMYNGLXRNY-UHFFFAOYSA-N 170.211 2.644 0 40 AFAB N[C@H]1CCCC[C@H]1Cc1ccccc1 13495678 YOPIHDSNQOMRGC-STQMWFEESA-N 189.302 2.747 0 40 AFAB CC(C)CCNCc1ccccc1F 13718214 BKVHAUSSZROIGQ-UHFFFAOYSA-N 195.281 2.961 0 40 AFAB CC[C@H](C)Oc1cccc([C@H](C)N)c1 20217302 LAQGCYNHYKZZCX-UWVGGRQHSA-N 193.290 2.884 0 40 AFAB CC(C)Oc1cccnc1Cl 26423195 BQCSJRADEZYOTK-UHFFFAOYSA-N 171.627 2.522 0 40 AFAB in-vitro CCCCOc1cccc([C@H](C)O)c1 35627550 LJMZDZWOMAHEDO-JTQLQIEISA-N 194.274 2.919 0 40 AFAB O=Cc1cc(-c2ccccc2)co1 39947113 VSADUYUTKZHMIM-UHFFFAOYSA-N 172.183 2.759 0 40 AFAB in-vitro CCc1ccc(C[C@@H](O)CC)cc1 49962445 GHTNPHWXPOFFAT-LBPRGKRZSA-N 178.275 2.562 0 40 AFAB CCC(CC)c1ncc(C=O)s1 51690521 RCNUZGQGYPXBAW-UHFFFAOYSA-N 183.276 2.859 0 40 AFAB CC[C@H]1CCCCN1C(=O)C1CCC1 58282500 DLZDWEUVWLWFOC-NSHDSACASA-N 195.306 2.578 0 40 AFAB C=C/C=C\c1ccccc1 90734177 XZKRXPZXQLARHH-CLTKARDFSA-N 130.190 2.886 0 40 AFAB Cc1cc2c3ccc(C)n3ccn2c1 494068 YBPCOOQNOUUYFG-UHFFFAOYSA-N 184.242 2.809 0 40 AFAB CCC[C@@H](C)C(=O)OC1CCCC1 1768460 YSXXNSALBPRZJO-SECBINFHSA-N 184.279 2.908 0 40 AFAB CCC(=O)[C@@H](C)CC=C(C)C 2555271 WKQWDIFHKYWRTA-VIFPVBQESA-N 154.253 2.958 0 40 AFAB Cc1cc2c(o1)CC(C)(C)C[C@@H]2N 19473574 RELXSYKVCJJEHC-VIFPVBQESA-N 179.263 2.560 0 40 AFAB Fc1ccc([C@@H]2CO2)cc1Cl 20078307 VUAQOERANOXMJB-QMMMGPOBSA-N 172.586 2.550 0 40 AFAB C[C@H](O)Cc1cccc2ccccc12 32187904 AWRNNDMJROEECC-JTQLQIEISA-N 186.254 2.763 0 40 AFAB CCC[C@@H](C)CCC(=O)OCC 34449157 NYSADWJQUICPEE-SECBINFHSA-N 172.268 2.766 0 40 AFAB CC1(C)C2CCC1(CCN)CC2 39298108 OOIBKBAWPGIMMU-UHFFFAOYSA-N 167.296 2.552 0 40 AFAB Clc1ccc(NC2CCC2)nc1 52211556 JJISYCNIWVBUPR-UHFFFAOYSA-N 182.654 2.699 0 40 AFAB FC(F)(F)c1ccc2ncoc2c1 71790057 LRXKDMBGOGUYFS-UHFFFAOYSA-N 187.120 2.847 0 40 AFAB CCC1CCC([C@@H](C)C(=O)O)CC1 86338097 QKHQJFSJZJASQI-XNWIYYODSA-N 184.279 2.924 0 40 AFAB Clc1cnc2c(Cl)nccc2c1 95763463 MBOAAZGQONXYSS-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB Cc1c(F)cccc1[C@](C)(O)C1CC1 96543378 HHBPECASFMETMZ-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB CCC[C@@H](C)N[C@@H]1CSC1(C)C 388462069 HBQJGPXJGAKLGT-RKDXNWHRSA-N 187.352 2.659 0 40 AFAB Cc1csc2ccc(C(=O)O)cc12 339181 XGOWVNJGEXECLA-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB O[C@H](c1ccccc1)C1CCCC1 1765741 NHOWGKLPKLMKGL-GFCCVEGCSA-N 176.259 2.910 0 40 AFAB CC(C)C[C@H](N)Cc1ccccc1 2534132 RKEOVRRMCWDEBR-LBPRGKRZSA-N 177.291 2.603 0 40 AFAB CCCN[C@@H](C)c1ccc(OC)cc1 19515617 NJWPPJUUTQZMPF-JTQLQIEISA-N 193.290 2.756 0 40 AFAB Clc1nc2sccn2c1Cl 20282721 URPPMRGEGZBMHO-UHFFFAOYSA-N 193.058 2.703 0 40 AFAB in-vitro CC(=O)[C@H]1C[C@H](C(C)(C)C)CCC1=O 31319828 JKKVIIBTROLMFL-NXEZZACHSA-N 196.290 2.607 0 40 AFAB Nc1cccc(N2CCCCCC2)c1 32008320 TYBMLDBFQFHCSG-UHFFFAOYSA-N 190.290 2.649 0 40 AFAB in-vitro Fc1ccc(-c2cccnc2)cc1 34580267 UWTPPGDNJIIUBY-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB Nc1cccc(F)c1OC1CCCC1 67800861 ULSCITQOALEXNU-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB CC[C@H](N)c1cn(C)c2ccccc12 71492840 DDTUENKJVDNQPQ-NSHDSACASA-N 188.274 2.588 0 40 AFAB FC(F)Oc1ccc2[nH]ccc2c1 74941800 JSUHRZGUEDZQMX-UHFFFAOYSA-N 183.157 2.769 0 40 AFAB Cc1ncc(-c2ccccc2)cc1N 88611727 VZAGXOBOKSVVJK-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCc1ccccc1C[C@@H](O)CC 96543507 TVXQJBMHJFKVFI-LBPRGKRZSA-N 178.275 2.562 0 40 AFAB Cc1cc(CO)cn1C1CCCCC1 223749690 YUGAFEDBUCHOFW-UHFFFAOYSA-N 193.290 2.794 0 40 AFAB CCCCNc1ccc(O)cc1 1596279 VAMBUGIXOVLJEA-UHFFFAOYSA-N 165.236 2.604 0 40 AFAB Cc1cc2c(O)ccc(O)c2cc1C 1669606 ZEZRUNGKHBAXPF-UHFFFAOYSA-N 188.226 2.868 0 40 AFAB CC[C@@](C)(O)/C=C/C=C(C)C 5651551 QLRNLHNEZFMRSR-QEHWCHDUSA-N 154.253 2.670 0 40 AFAB CCCC/C=C/[C@@H](O)C(F)(F)F 34076028 NESSQZCQGNUABZ-WEWAHIQMSA-N 182.185 2.656 0 40 AFAB CCC[C@@](C)(CC)C(C)=O 43502125 AYDUHIOHZVUUFW-SECBINFHSA-N 142.242 2.792 0 40 AFAB Cc1ccc([C@H]2CCC[C@@H]2O)c(C)c1 55236241 BQENCKHCYNWADA-OLZOCXBDSA-N 190.286 2.932 0 40 AFAB CCCC1=N[C@H](C)Cc2[nH]ccc21 223707706 ZRXMMWWBPOJDQZ-MRVPVSSYSA-N 176.263 2.549 0 40 AFAB CC(C)C(C)(C)Cl 2600025 HEMQRALQJLCVBR-UHFFFAOYSA-N 120.623 2.660 0 40 AFAB in-vitro CC[C@@](C)(O)c1ccc(Cl)cc1 37652472 IACNUIYMPFGNAN-SNVBAGLBSA-N 184.666 2.958 0 40 AFAB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](CCN)C2 108363970 JUNMDSUJASOKCQ-SCVCMEIPSA-N 181.323 2.798 0 40 AFAB CCCC[C@@H](C(=O)O)C1CCC1 217692782 YUZUXDFEHBLJFR-SECBINFHSA-N 170.252 2.678 0 40 AFAB Cc1ccc([C@@H]2C[C@H]2[C@H](C)N)cc1C 249685244 FPXOSHVPQQHGRT-DRZSPHRISA-N 189.302 2.754 0 40 AFAB CCC(=O)c1cc(C)cc(C)c1O 2573989 QZTZOZULRCHDPF-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB CC(C)COc1ccc([C@H](C)N)cc1 12506438 BZNMSGYKWGSJBS-JTQLQIEISA-N 193.290 2.741 0 40 AFAB in-vitro CC(C)C[C@](C)(N)C(C)(C)C 17413480 IJANYUKWXBIPQL-JTQLQIEISA-N 157.301 2.796 0 40 AFAB CCc1ccc(C)c(C(=O)O)c1C 71614918 VIAVLQLVWPLLOD-UHFFFAOYSA-N 178.231 2.564 0 40 AFAB CCN1CCCC[C@@H]1c1ccncc1 72211039 BKXWBLMBEXDYKG-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB C[C@@H](c1cccc(N)c1)C(F)(F)F 75839464 GELAXKCHNJCAAL-LURJTMIESA-N 189.180 2.935 0 40 AFAB Fc1cc(F)cc(-c2ccc[nH]2)c1 238636072 VBPCFGRIOWCUFP-UHFFFAOYSA-N 179.169 2.960 0 40 AFAB CN(C)c1ccc(N)c(C(C)(C)C)c1 307272940 GXPGHOXDJQDBLC-UHFFFAOYSA-N 192.306 2.632 0 40 AFAB CCC[C@@H](C)CCCC(=O)O 2578936 GTKYBNNWJGLBNE-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB CC(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)C2 5166322 JUWUWIGZUVEFQB-HOSYDEDBSA-N 196.290 2.764 0 40 AFAB Oc1ccc(/C=C\c2ccncc2)cc1 5855798 NZSWYXAQUBELKN-UPHRSURJSA-N 197.237 2.958 0 40 AFAB CCCC(=O)Nc1ccc(F)c(F)c1 6039267 VKNXVYQBNHCBPF-UHFFFAOYSA-N 199.200 2.703 0 40 AFAB CC[C@@H](C)NCc1cccc(F)c1 19881860 YXTBARWCBNIGDM-SECBINFHSA-N 181.254 2.714 0 40 AFAB CC(C)CN[C@H]1CCC[C@@H](C)C1 19882954 LHBPUHAIRCOUJI-MNOVXSKESA-N 169.312 2.811 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1ccccc1C 31829270 OUOGZHIFYZWRMC-NWDGAFQWSA-N 174.243 2.688 0 40 AFAB Cc1cc(C)c(CNC2CC2)cc1C 34991205 YIWUYMTUVACSAQ-UHFFFAOYSA-N 189.302 2.864 0 40 AFAB CC(C)(C)C(=O)c1ccnc(Cl)c1 43210631 RMDSXKCQRCKVKP-UHFFFAOYSA-N 197.665 2.964 0 40 AFAB Nc1cc(C2CC2)ccc1Cl 61692249 GWYXHXZHDWTSED-UHFFFAOYSA-N 167.639 2.800 0 40 AFAB C[C@@H](F)c1ccc(F)cc1 64370201 SAJAJABRLLZJEX-ZCFIWIBFSA-N 142.148 2.856 0 40 AFAB O=C1CC(c2ccccc2Cl)C1 72266319 PZRHYHKZMBRCKP-UHFFFAOYSA-N 180.634 2.787 0 40 AFAB in-vitro CNc1ccc2c3c(cccc13)CC2 83230272 FWELOFFRTFZXLI-UHFFFAOYSA-N 183.254 2.980 0 40 AFAB C/C=C\CC/C=C/C 83333276 LAGGTOBQMQHXON-CIIODKQPSA-N 110.200 2.919 0 40 AFAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](CC(=O)O)C2 108363965 CRCRWSPYNRCZFN-SBMIAAHKSA-N 196.290 2.924 0 40 AFAB N#Cc1c(F)cccc1C1CC1 165560064 HKIYMNIUXDVEKF-UHFFFAOYSA-N 161.179 2.575 0 40 AFAB C[C@H](Cc1ccccc1Cl)C(=O)O 9280439 CBKRIEHLKJRGGM-SSDOTTSWSA-N 198.649 2.603 0 40 AFAB in-vitro CCOCCCN[C@@H]1CCC[C@H](C)C1 19962835 AOYSOGYUEVGEOI-NWDGAFQWSA-N 199.338 2.581 0 40 AFAB CNC1CCC(C(C)(C)C)CC1 21958757 INGRKTXZUZXXPB-UHFFFAOYSA-N 169.312 2.811 0 40 AFAB in-vitro Nc1cccc(C2CCCC2)c1 33487344 GKOAOTLECSFQKC-UHFFFAOYSA-N 161.248 2.926 0 40 AFAB Cc1cccc(-c2cnc(N)s2)c1 38069128 RRLCBATXGIBNIH-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro CC(=O)Nc1cccc(C(C)C)c1 39408433 WAGUWLSTIVCYLG-UHFFFAOYSA-N 177.247 2.768 0 40 AFAB CCCC(=O)[C@@H]1CCCCCC1=O 43651218 AIJVRUSZADVTRP-VIFPVBQESA-N 182.263 2.505 0 40 AFAB COC1(CN)CCC(C(C)(C)C)CC1 50482365 GHUKEWRKYUAEKA-UHFFFAOYSA-N 199.338 2.567 0 40 AFAB CSc1ccc(C=O)cc1Cl 88046683 LMPPOJFNFLYALG-UHFFFAOYSA-N 186.663 2.874 0 40 AFAB CC[C@@H](O)Cc1ccc(Cl)cc1C 96543491 BLWPPGVAGQEURP-LLVKDONJSA-N 198.693 2.962 0 40 AFAB Fc1cc(F)cc(C2CC2)c1 147056478 WEDDZLSSLUMBNM-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB CCCCCCC1CC(=O)C1 169178595 MOWMXUFWHLCUBN-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB O=C(O)c1cc(F)c2ccsc2c1 258033045 PIZYTEXXTWMSBN-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB COc1csc2nc(C)cc(C)c12 335578 KOSDSPITNIVXIP-UHFFFAOYSA-N 193.271 2.922 0 40 AFAB CC(=O)O/C=C(\C)c1ccccc1 4701706 CLCGEEANBAUENX-CMDGGOBGSA-N 176.215 2.611 0 40 AFAB CC(C)(C)[C@@H]1CCCC[C@@H]1CN 37245870 BCJUIYLDLKQNTA-NXEZZACHSA-N 169.312 2.798 0 40 AFAB in-vitro Oc1cc(F)cc(-c2cccnc2)c1 47213568 BNIWDTHTHYGKQK-UHFFFAOYSA-N 189.189 2.593 0 40 AFAB N=C(c1ccccc1)C(F)(F)F 57218484 TZKKVNMGPXQGPP-UHFFFAOYSA-N 173.137 2.617 0 40 AFAB O=C(O)c1ccc(-c2ccoc2)cc1 68978176 AEVDLVIYBANTFB-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB in-vitro c1cc([C@H]2CCCN2)c2[nH]ccc2c1 72201551 HPEVXHVBZQLNAQ-LLVKDONJSA-N 186.258 2.592 0 40 AFAB C[C@H](N)[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103635592 SYHVXOTXZPIFPO-GMOBBJLQSA-N 181.323 2.796 0 40 AFAB CN(C)CCC1=Cc2ccccc2C1 148814363 LQRAANQUDDMAOP-UHFFFAOYSA-N 187.286 2.578 0 40 AFAB in-vitro Cc1ccc(C(=O)C(C)C)c(F)c1 167723253 RXLAJAYDYVAPHP-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB CC[C@H](C)NC(=O)c1cccc(C)c1 383489 JQFCKFDTTYHZKH-JTQLQIEISA-N 191.274 2.523 0 40 AFAB C[C@H]1C[C@H](O)c2cc(Cl)ccc2N1 494656 HKNIUAPFBJQFIX-WKEGUHRASA-N 197.665 2.578 0 40 AFAB CC(C)(C)C(=O)OCc1ccccc1 1601845 QCFKLVCBTZKWGY-UHFFFAOYSA-N 192.258 2.776 0 40 AFAB CCC(C)(C)c1ccc(N)cc1 1680357 RQUPXQYTWVIBIV-UHFFFAOYSA-N 163.264 2.956 0 40 AFAB in-vitro CC[C@](C)(O)/C=C\C=C(C)C 17643474 QLRNLHNEZFMRSR-ZEBCKKTISA-N 154.253 2.670 0 40 AFAB COc1ccc(C(=O)CC(C)C)cc1 32008549 OVMXLDVTBSWXOY-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB in-vitro CCCCOc1ccc([C@H](C)O)cc1 35626106 BPCDNYDWSDNPJP-JTQLQIEISA-N 194.274 2.919 0 40 AFAB CC[C@H](O)c1c(F)cccc1Cl 41204345 DNNYTGFHRGABPE-QMMMGPOBSA-N 188.629 2.923 0 40 AFAB in-vitro Fc1cc([C@@H]2CO2)ccc1Cl 55026884 MKWFGFSBZALPJL-QMMMGPOBSA-N 172.586 2.550 0 40 AFAB in-vitro CC(C)c1cc(F)cc(C(=O)O)c1 75838956 AYBKUTSZRQMTCM-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB CCC(=O)[C@H](C)CC(C)C 76575673 MZTSMUNNNLVGKC-MRVPVSSYSA-N 142.242 2.648 0 40 AFAB Fc1cc2ncsc2cc1F 96875516 IOXVFRGAPFLLNP-UHFFFAOYSA-N 171.171 2.575 0 40 AFAB CC(C)C(=O)c1cncc(Cl)c1 307049247 QDCGBDUMOFHAJW-UHFFFAOYSA-N 183.638 2.574 0 40 AFAB COC(=O)CCCC1CCCCC1 1696857 NEHQSABBFMGRIG-UHFFFAOYSA-N 184.279 2.910 0 40 AFAB O=C(CCc1ccc(F)cc1)C1CC1 2517415 IROFXNWHNPHFNS-UHFFFAOYSA-N 192.233 2.737 0 40 AFAB Clc1ccc(-c2cncnc2)s1 5945417 UODVLVBUODPADA-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CC1(C(=O)O)C2CC3CC(C2)CC1C3 34539170 SAZBTZFOGNIYBW-UHFFFAOYSA-N 194.274 2.533 0 40 AFAB C1=C[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@H]2CSC[C@H]12 101045789 ZTXBUXQLGMIXBD-WGWHJZDNSA-N 190.311 2.584 0 40 AFAB CC(=O)Oc1ccc(C(C)C)cc1 1600128 SGFXBRIXZGHPBH-UHFFFAOYSA-N 178.231 2.735 0 40 AFAB CC(=O)OC1=C[C@@H](C)c2ccccc21 3848267 PKDALGAHXAPVJH-MRVPVSSYSA-N 188.226 2.708 0 40 AFAB C=Cc1ccccc1-c1cn[nH]c1 3852376 GQRIGNRJMYJFBE-UHFFFAOYSA-N 170.215 2.720 0 40 AFAB CC(C)[C@@H]1NCCc2ccccc21 5285135 ZGSAVXFMPOZYTJ-LBPRGKRZSA-N 175.275 2.529 0 40 AFAB in-vitro CC(C)(CN)Cc1cccc(Cl)c1 49804183 FQIHYZXHDVXXCJ-UHFFFAOYSA-N 197.709 2.867 0 40 AFAB Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)O)cc1C 62714003 QHYNQMYSKHTPDE-RTXFEEFZSA-N 190.286 2.788 0 40 AFAB O=C(O)C1(CC2CCCC2)CCC1 71256941 TXJGLFZHTUKNCR-UHFFFAOYSA-N 182.263 2.822 0 40 AFAB CCCCOc1ccc(CO)c(C)c1 95739756 KOIVYMJYYPEWPF-UHFFFAOYSA-N 194.274 2.666 0 40 AFAB C[C@H]1N=C(c2ccccc2)S[C@@H]1C 1638434 DQSPCLCGGPBWGP-RKDXNWHRSA-N 191.299 2.957 0 40 AFAB CC[C@]1(C)OCC(C)(C)[C@@H](C)O1 1667376 HIYVTLGVRBZEDM-PSASIEDQSA-N 172.268 2.574 0 40 AFAB C[C@@H]1CCO[C@](C)(c2ccccc2)O1 1677980 IEMPCBXAXIHJBR-PWSUYJOCSA-N 192.258 2.685 0 40 AFAB c1ccn(-c2ccc3ncoc3c2)c1 4050328 RTLFPRXUADKCDK-UHFFFAOYSA-N 184.198 2.619 0 40 AFAB CCCC[C@H](O)CCC(C)C 5821862 RLQVUGAVOCBRNQ-JTQLQIEISA-N 158.285 2.974 0 40 AFAB in-vitro CC[C@H](C)[C@H](C)NC1CCCC1 20085985 LTAUULSBBMCGOE-UWVGGRQHSA-N 169.312 2.953 0 40 AFAB Cc1cccc(Nc2ncccc2N)c1 20317649 OWROLTVNXRCEDW-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB Cc1ccc(C)n1CC(C)C 33835879 IMOWSCLMRKEZJJ-UHFFFAOYSA-N 151.253 2.761 0 40 AFAB Cc1ccc([C@H](O)C(F)(F)F)s1 42268194 ODSWNOXWLBGDCN-LURJTMIESA-N 196.193 2.652 0 40 AFAB Cc1ccc2cc(C=O)cnc2c1C 49805960 NWBQKKPCUHCMQU-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB Cc1cc(O)c(-c2ccno2)cc1C 62710002 YVRZTAVQMKADHS-UHFFFAOYSA-N 189.214 2.664 0 40 AFAB CC(=S)Nc1cccc(C)c1 64220166 BPMNDGYOCRWTDB-UHFFFAOYSA-N 165.261 2.754 0 40 AFAB CC12CCC(C(=O)O)(CC1)C2(C)C 72220767 OUYPTAMASDGSIJ-UHFFFAOYSA-N 182.263 2.678 0 40 AFAB Nc1cccc(OCCC2CCC2)c1 96511804 AOYXCIWQZKABGK-UHFFFAOYSA-N 191.274 2.838 0 40 AFAB CCCC[C]1[CH][CH][C](C)[CH]1 100041327 MRXLLMAAJIFDQB-UHFFFAOYSA-N 135.230 2.972 0 40 AFAB CCCCNCc1ccc(C)n1CC 226019081 BQOBHNGGCPIHPT-UHFFFAOYSA-N 194.322 2.706 0 40 AFAB O[C@@H](c1cccnc1Cl)C1CCC1 242723139 YEEKBTKREVAFSN-SECBINFHSA-N 197.665 2.569 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccccc1F 20391973 HSIBNRGQVQHQQD-NXEZZACHSA-N 178.206 2.518 0 40 AFAB Cc1cccc2ccc(C=O)cc12 34179622 WFABWOMCYZXFLC-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CC(C)c1cccc2c1OCCC2=O 34974996 MTRPVJUSKWFGFT-UHFFFAOYSA-N 190.242 2.775 0 40 AFAB in-vitro CSc1nc(-c2ccccc2)c[nH]1 39345093 SCDFQOARUYGTJV-UHFFFAOYSA-N 190.271 2.799 0 40 AFAB in-vitro C[C@@H](O)c1c(F)cccc1Cl 41199015 XOKZEMDWMJPKRO-RXMQYKEDSA-N 174.602 2.532 0 40 AFAB in-vitro Cc1cnc2nc(Cl)sc2c1 89229289 ATYPIFHJXTXKDI-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB CCCN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101569270 SCTWEZAIVUKRDW-FIQHERPVSA-N 181.323 2.811 0 40 AFAB CCCn1nccc1CO[C@H](C)CC 408716442 NCTLOPCLWLTSBN-SNVBAGLBSA-N 196.294 2.608 0 40 AFAB CCCC(CCC)CCO 2507928 MHJIVMDBOGBUHH-UHFFFAOYSA-N 144.258 2.585 0 40 AFAB CCCCC/C=C\COC(C)=O 14616888 MBRLTLPMVMFRTJ-FPLPWBNLSA-N 170.252 2.686 0 40 AFAB endogenous,in-man CCC[C@](C)(CC)C(=O)OCC 37634172 GCUAKETYEWOPKQ-JTQLQIEISA-N 172.268 2.766 0 40 AFAB Cc1ccc(Cl)c2cn[nH]c12 75903317 KKQGRCQZEJUHAJ-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CCc1ccc(C(=O)O)c(Cl)c1 84922954 BAHDDJQLKZPMGJ-UHFFFAOYSA-N 184.622 2.601 0 40 AFAB Fc1cccc(-c2cccs2)n1 91364318 ZNYZHKTWQUAYGJ-UHFFFAOYSA-N 179.219 2.949 0 40 AFAB CCC12C[C@@H]3C[C@@H](C1)CC(CO)(C3)C2 100153414 VNWYCXNTFCFKAT-ZSVAQUKISA-N 194.318 2.975 0 40 AFAB N#C[C@@H](F)c1ccccc1Cl 142526082 KOPAPBNTLBMRQO-MRVPVSSYSA-N 169.586 2.874 0 40 AFAB Cc1cc2oc(=O)cc(C)c2cc1C 1700592 RYGXMOYSSBNDQZ-UHFFFAOYSA-N 188.226 2.718 0 40 AFAB CCCC[C@@H](O)[C@H](C)CCC 2508096 MBZNNOPVFZCHID-NXEZZACHSA-N 158.285 2.974 0 40 AFAB Cc1ccc2cc(C=O)oc2c1 20389918 OHGRBJLIDHOZHA-UHFFFAOYSA-N 160.172 2.554 0 40 AFAB in-vitro Cc1cccc(OCC(C)C)c1N 35283388 WFECKOIIFLSNQE-UHFFFAOYSA-N 179.263 2.612 0 40 AFAB Cc1cc(N)c(C)c(C)c1C 39311114 JUNBHJRQUYYYBX-UHFFFAOYSA-N 149.237 2.502 0 40 AFAB C[C@H]1CCC[C@]2(C)C[C@H]12 71785504 QOWCBKMQPRAPGD-DJLDLDEBSA-N 124.227 2.833 0 40 AFAB C[C@H](CN)C1CCC(C)(C)CC1 82401221 LGGOOBQUCGGFGG-SECBINFHSA-N 169.312 2.798 0 40 AFAB CCC(C)(C)[C@H]1CC[C@@H](O)CC1 103614189 VDQZABQVXYELSI-MGCOHNPYSA-N 170.296 2.974 0 40 AFAB FC1(F)CCNc2ccccc21 107256565 WIMUKCADKTWBNF-UHFFFAOYSA-N 169.174 2.594 0 40 AFAB CC(=C/C(=O)O)/C=C/c1cccs1 231436 OMXHQPIRINPTBA-HTKRNXBHSA-N 194.255 2.792 0 40 AFAB CC(C)=C[C@H]1CC(C)=CCO1 1850898 FRISMOQHTLZZRP-JTQLQIEISA-N 152.237 2.688 0 40 AFAB endogenous,in-man O[C@]12CCCCC[C@@H]1c1ccccc12 3847722 JMTSXWGSSWFYNM-DGCLKSJQSA-N 188.270 2.936 0 40 AFAB CC(C)c1ccc(C[C@H](C)CO)cc1 5761603 RQRYGVZUUYYXGA-NSHDSACASA-N 192.302 2.981 0 40 AFAB CC[C@H](O)c1ccc(C)c(C)c1 32006285 KHJQNHYNWLQKAJ-NSHDSACASA-N 164.248 2.747 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccc(C)s1 34963638 JHIFEUQGEKETHQ-BDAKNGLRSA-N 180.272 2.749 0 40 AFAB CCc1ccc(CC)c([C@@H](C)N)c1 36720610 RSHVNCOHDCVMIT-SECBINFHSA-N 177.291 2.831 0 40 AFAB COC[C@H](C)Nc1cccc(Cl)c1 53172235 AEFCLZYVDIAQHU-QMMMGPOBSA-N 199.681 2.787 0 40 AFAB Clc1ccc2cn[nH]c2c1Cl 88189860 DKFRPUIOXSRKFF-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB in-vitro Cc1n[nH]c2c(Cl)cccc12 95911142 FHRCFSYJFZVAMP-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB Cc1c(F)cc(Cl)c(C=O)c1F 98210773 LVQXXSZQUSARQC-UHFFFAOYSA-N 190.576 2.739 0 40 AFAB C[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 103210378 IJUHVSZPOHPVLE-VAOFZXAKSA-N 166.264 2.648 0 40 AFAB Cc1ccc(NC[C@@H]2CC[C@@H]2C)nc1 256055191 ZPZMDWVSAZZACE-QWRGUYRKSA-N 190.290 2.848 0 40 AFAB c1ccc(CCC[C@@H]2CCCN2)cc1 3732321 NDXMZQWEQVHWOO-CYBMUJFWSA-N 189.302 2.761 0 40 AFAB in-vitro CCC[C@@H]1O[C@@H](C)CC(C)(C)O1 4410278 PGMLMEISMYASAA-DTWKUNHWSA-N 172.268 2.717 0 40 AFAB CCCC[C@H](CC)C[C@H](C)O 5225175 GVKBTEISGUWZEJ-UWVGGRQHSA-N 158.285 2.974 0 40 AFAB C(=C/[C@@H]1CCCO1)\c1ccccc1 5680733 MZGMTIBYFDHKAS-BCPZQOPPSA-N 174.243 2.879 0 40 AFAB CC[C@@H](C)[C@H](O)c1ccccc1 5922593 XYYQWQIEEXLXDX-KOLCDFICSA-N 164.248 2.766 0 40 AFAB Cc1cc(C)c2cc[nH]c2c1 14982849 WUCQJZHJZJSFLU-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB in-vitro CC1(C)C=Cc2ccc(O)cc2O1 15119481 GFXPDSJDSLEZTB-UHFFFAOYSA-N 176.215 2.576 0 40 AFAB biogenic CC(C)CNCc1ccc(F)c(F)c1 19882937 GGFSEDSAEWSUIK-UHFFFAOYSA-N 199.244 2.710 0 40 AFAB CC[C@@H](C)CNCc1cccc(F)c1 20473299 MUJPMOBZAGTIFG-SNVBAGLBSA-N 195.281 2.961 0 40 AFAB Cc1cccc(CC(=O)C2CC2)c1 32006751 PYOVWNDCBMIHAF-UHFFFAOYSA-N 174.243 2.517 0 40 AFAB in-vitro O=Cc1ccc(O)c(-c2ccccc2)c1 39119199 XIMCLEAEWWYKLY-UHFFFAOYSA-N 198.221 2.872 0 40 AFAB CC[C@@H](O)c1ccc(F)cc1C 55202039 AAHRKIBPKVSATG-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB CC[C@H](N)c1c(F)cccc1Cl 82391537 KNPHOMUTQLDOAF-QMMMGPOBSA-N 187.645 2.889 0 40 AFAB C[Si](C)CCc1ccccc1 196996711 IOKFJYJJRJYRCZ-UHFFFAOYSA-N 163.316 2.984 0 40 AFAB Fc1ccccc1C[C@H]1CCCCN1 3734699 QGJFWZGDKAGKDM-LLVKDONJSA-N 193.265 2.510 0 40 AFAB CC(C)(CN)Cc1ccc(Cl)cc1 49804178 HAOJGYZMDYLUGQ-UHFFFAOYSA-N 197.709 2.867 0 40 AFAB Cc1cc(-c2oncc2C)ccc1O 85393619 FOAQDDDDRAMQPH-UHFFFAOYSA-N 189.214 2.664 0 40 AFAB O=C(O)[C@H]1CCC[C@H]1c1ccccc1 1594455 CINPEFPDYGSEDP-QWRGUYRKSA-N 190.242 2.655 0 40 AFAB O=C1CCc2cc3ccccc3cc2C1 3844427 CQNLHOCTWMJACH-UHFFFAOYSA-N 196.249 2.898 0 40 AFAB O=Cc1ccc(-c2cccc(F)c2)o1 4313149 KAKGDPHEGDGAEW-UHFFFAOYSA-N 190.173 2.898 0 40 AFAB in-vitro CCCC1(CCC)COC(=O)OC1 26898317 SXJIEVUHBBDJHV-UHFFFAOYSA-N 186.251 2.740 0 40 AFAB Cc1ccc(C(=O)C(C)C)cc1F 37396358 NHFVNILBNTUIMR-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB CC[C@H](N)c1ccc(SC)nc1C 72224079 YAVADQIATCCEDZ-VIFPVBQESA-N 196.319 2.522 0 40 AFAB CCCC[C@@H](CC)C1OCCCO1 5553541 BEAQPDAQIMDHNS-SNVBAGLBSA-N 186.295 2.966 0 40 AFAB Cc1cc(NC2CCCCC2)ncn1 12016436 SZCKNQAQIXPDOG-UHFFFAOYSA-N 191.278 2.530 0 40 AFAB Cc1ccc([C@@H](C)NC2CC2)cc1 21954812 PBCXEJPFVTVEPY-SNVBAGLBSA-N 175.275 2.808 0 40 AFAB Cc1cc(O)c(C(C)C)cc1C=O 34319661 XPYRAGGZLQXCBO-UHFFFAOYSA-N 178.231 2.637 0 40 AFAB CCC[C@@H](O)c1ccc(F)c(F)c1 36156500 QFQPKLYYWRNEFC-SNVBAGLBSA-N 186.201 2.798 0 40 AFAB CC(C)(C)OC(=O)OC(C)(C)C 38392029 ODCCJTMPMUFERV-UHFFFAOYSA-N 174.240 2.737 0 40 AFAB CCCC(=O)c1cc(F)cc(F)c1 41202552 IQBMKGWVAYZBDJ-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB Cc1cccc([C@@](C)(O)C2CC2)c1C 53328360 GPNQUEXZANRSBI-ZDUSSCGKSA-N 190.286 2.921 0 40 AFAB CNC[C@H]1C[C@@H]1c1ccccc1Cl 54588687 RKTUUDIHEHJLQJ-SCZZXKLOSA-N 195.693 2.663 0 40 AFAB Nc1cc(F)c(Cl)c(Cl)c1 91664875 GMTOVSOYXUGZCV-UHFFFAOYSA-N 180.009 2.715 0 40 AFAB C/C=C/CN(C(C)C)C(C)C 95611797 XVLMMQJCMXGBRO-VOTSOKGWSA-N 155.285 2.681 0 40 AFAB CCC[C@H](NN)c1ccc(Cl)cc1 104555179 BDCGFZQEGNBSMK-JTQLQIEISA-N 198.697 2.645 0 40 AFAB Clc1ccc2nc(Cl)ccc2n1 2519438 GMQKLOANTBSSHU-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB FC1(F)OC(F)(F)c2ccccc21 36448426 PSCNFZVURRHGCN-UHFFFAOYSA-N 192.111 2.815 0 40 AFAB CC[C@](C)(N)c1cccc(Cl)c1 37379873 ZRKSHRJROKAVFT-JTQLQIEISA-N 183.682 2.924 0 40 AFAB CC[C@H](C)c1nccc(Cl)n1 51690412 JMSJBHQIUSOCGL-LURJTMIESA-N 170.643 2.644 0 40 AFAB Cc1ccc(C(F)F)cc1 81914424 YQJIPCFHYBWRNH-UHFFFAOYSA-N 142.148 2.933 0 40 AFAB Cc1ncccc1N[C@H](C)C(C)C 85712176 BUZIDXWJLGVGSI-SECBINFHSA-N 178.279 2.846 0 40 AFAB CCc1ccccc1C[C@H](O)CC 96543506 TVXQJBMHJFKVFI-GFCCVEGCSA-N 178.275 2.562 0 40 AFAB FC(F)c1cnn(-c2ccccc2)c1 213757472 DDPYJSOZIGMBMZ-UHFFFAOYSA-N 194.184 2.810 0 40 AFAB CNc1ccc(N2CCCC2)c(C)c1 219321570 FWDBFQZKLNLSHU-UHFFFAOYSA-N 190.290 2.637 0 40 AFAB Cc1ccnc(NC[C@@H]2CC[C@H]2C)c1 256054087 UWXODMYUDIRJHL-MNOVXSKESA-N 190.290 2.848 0 40 AFAB Cc1cc(=O)oc2[nH]c3ccccc3c12 141148 SVKYQDMWTBAULP-UHFFFAOYSA-N 199.209 2.583 0 40 AFAB CC[C@]1(O)c2ccccc2CC[C@H]1C 1758753 XNOVQRDWWZNITD-ZWNOBZJWSA-N 190.286 2.867 0 40 AFAB CCCOc1ccc(C(C)=O)cc1F 2385994 RLAAPANARPXSCS-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB C1CCC2(CC1)NN=C1CCCC[C@@H]12 3885672 PFVWRDDUHXEPTM-JTQLQIEISA-N 192.306 2.839 0 40 AFAB in-vitro CC(C)n1cc(CO)c2ccccc21 8701662 SEINAINLIICCSQ-UHFFFAOYSA-N 189.258 2.715 0 40 AFAB CCCCn1c(C)cc(C(=O)O)c1C 8731363 OJSRQGYHMXNNHA-UHFFFAOYSA-N 195.262 2.603 0 40 AFAB C/C(=C/Cl)COC(C)(C)C 12417333 GJJLETTWKZFMDD-ALCCZGGFSA-N 162.660 2.944 0 40 AFAB C[C@@H]1CC(C)(C)C[C@](C)(O)C1 17418151 GIRORVJONOZELH-PSASIEDQSA-N 156.269 2.584 0 40 AFAB CSc1ccc(O)cc1Cl 34161612 CYUGXXDSGNFQDT-UHFFFAOYSA-N 174.652 2.768 0 40 AFAB Cc1cc(/C=C/C(=O)O)cc(C)c1F 38530053 ZZSIWROWICLMIQ-ONEGZZNKSA-N 194.205 2.540 0 40 AFAB CC(C)c1ccc([C@H]2C[C@H]2CO)cc1 70453257 BPYQMPMBEFKYGY-QWHCGFSZSA-N 190.286 2.906 0 40 AFAB OCCCCc1cccc(Cl)c1 70770056 YBUZVYGUBQXUBI-UHFFFAOYSA-N 184.666 2.655 0 40 AFAB CC[C@@H](OC)c1ccc(C=O)cc1 78578248 QKZWSABNHDLBFG-LLVKDONJSA-N 178.231 2.597 0 40 AFAB CCCCC1C=CC=C1 80810437 LDZPPZNDWQFMAU-UHFFFAOYSA-N 122.211 2.919 0 40 AFAB C[C@H]1C[C@H](C)[C@H](C)C1 103597338 PNUFYSGVPVMNRN-WHUPJOBBSA-N 112.216 2.689 0 40 AFAB CC(C)=C1[C@H]2CC[C@H]1[C@H]1COC[C@H]21 103891639 CPHFPBJPNBJGCY-UKKRHICBSA-N 178.275 2.625 0 40 AFAB Cc1ccc2c(C)cccc2n1 2012349 HQMYTNVPZHJGDX-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CC(C)=CCCC(C)(C)O 2508223 URIIVOSFQJXLPT-UHFFFAOYSA-N 142.242 2.504 0 40 AFAB NCC1(c2cccc(Cl)c2)CCC1 11884117 BPNBKCHIRNFOFV-UHFFFAOYSA-N 195.693 2.720 0 40 AFAB CC(C)CN1Cc2ccccc2C1 26806093 QQZVJGWDNKGWMI-UHFFFAOYSA-N 175.275 2.658 0 40 AFAB Cc1cc(N)ccc1OCC(C)C 34571135 AXBYOXQXJNHDFK-UHFFFAOYSA-N 179.263 2.612 0 40 AFAB Cc1ccc2[nH]c3c(c2c1)CCC3 35668647 XSPVKGRMUCWWSM-UHFFFAOYSA-N 171.243 2.965 0 40 AFAB in-vitro C=CC(=O)Nc1cccc(C(C)C)c1 36334315 TXSKZKNZFGWLKA-UHFFFAOYSA-N 189.258 2.935 0 40 AFAB Oc1ccc2c(F)cccc2c1 39088933 KPMLFUQEFMLXQR-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB in-vitro CCOc1cc(C)c([C@H](C)O)c(C)c1 71456884 NDKBDOPQACPDMD-JTQLQIEISA-N 194.274 2.755 0 40 AFAB CCC(=O)Cc1ccc(SC)cc1 95740262 ZGWJWTIJZNHZKE-UHFFFAOYSA-N 194.299 2.930 0 40 AFAB Cn1c(Cl)c(C=O)c2ccccc21 168356 HUVIBKTZVLYGIR-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB in-vitro ClC1(Cl)CCCC1 2242639 XZBCEESOMMQJJD-UHFFFAOYSA-N 139.025 2.734 0 40 AFAB Cc1ccc(CN2CCCC2)cc1 4690951 NSNHEJLADTWTFE-UHFFFAOYSA-N 175.275 2.591 0 40 AFAB CC(=O)O[C@@H]1CC[C@H]2CCC[C@@H]2C1 4692237 SNEHRCOGXREQDQ-GMTAPVOTSA-N 182.263 2.518 0 40 AFAB Cc1ccc(C)c2c1C[C@@H](C)CN2 11633176 PVZZXSJWMBPIFV-MRVPVSSYSA-N 175.275 2.908 0 40 AFAB CCc1cc2c(OC)cccc2[nH]1 22010781 QNRDJVAPLVTDJJ-UHFFFAOYSA-N 175.231 2.739 0 40 AFAB Cc1ccc(CC(=O)C2CC2)cc1 32006753 GSYKTUSATKARAM-UHFFFAOYSA-N 174.243 2.517 0 40 AFAB in-vitro N[C@@H]1CCc2cccc3cccc1c23 39074738 PJYIGONWNQJLJK-GFCCVEGCSA-N 183.254 2.786 0 40 AFAB COc1cc2ccccc2nc1C 39304087 VQEXJQGJRADLFW-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB Cc1cc(C(C)C)nc(Cl)n1 59434352 URSQXNVFZREMFE-UHFFFAOYSA-N 170.643 2.562 0 40 AFAB in-vitro COC(=O)C[C@H]1CC[C@H](C)C1(C)C 72207048 ABQFWSBMJYQFBP-DTWKUNHWSA-N 184.279 2.622 0 40 AFAB CCc1sc([C@H](C)N)cc1C 83254999 YNLKXFLDVCEWTJ-ZETCQYMHSA-N 169.293 2.639 0 40 AFAB in-vitro C/C(=C\c1ccccc1)C1(N)CC1 91351697 YBGPESYKXOKOBJ-MDZDMXLPSA-N 173.259 2.581 0 40 AFAB COc1ccc2ccoc2c1F 107456909 SHZRAXPZTXVVIJ-UHFFFAOYSA-N 166.151 2.581 0 40 AFAB Fc1cc(Cl)c2ocnc2c1 169805145 AKBCOWNLNHXJEP-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB CCCCCNc1cc(C)nn1CC 256049668 AWKKEPYUZWFBPS-UHFFFAOYSA-N 195.310 2.814 0 40 AFAB CC(C)OCC(F)(F)C(F)(F)F 1083807058 XEFKPMHZTBYKJL-UHFFFAOYSA-N 192.127 2.609 0 40 AFAB CCC(C)(C)c1ccc(C(=O)OC)o1 1695451 YTAQQZFNQJRVGW-UHFFFAOYSA-N 196.246 2.754 0 40 AFAB C/C=C/CN(C)c1ccccc1 1716724 XNLGOZLAANBDMA-ONEGZZNKSA-N 161.248 2.699 0 40 AFAB CC(=O)O[C@@H]1CCC[C@@H]2CCC[C@@H]21 4692233 BZEIRCPSRDXWNI-GARJFASQSA-N 182.263 2.518 0 40 AFAB C/C(=C\C(=O)O)C1CCCCC1 37367094 WVRIPRILKKOIQL-BQYQJAHWSA-N 168.236 2.598 0 40 AFAB in-vitro C=Cc1cccc2cnccc12 85399591 BRXBSRWZAVGJBS-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB Cc1ccc2c(c1)[C@@H](C)CC2=O 95891338 OOVYPXDYADGCKE-QMMMGPOBSA-N 160.216 2.685 0 40 AFAB Cc1nc2ccc(N)cc2n1C(C)C 108300385 ULABFPVLDKXZSE-UHFFFAOYSA-N 189.262 2.508 0 40 AFAB COC(C)(C)c1cccs1 204546286 YVABPMJJSLESMH-UHFFFAOYSA-N 156.250 2.630 0 40 AFAB CC(C)c1ccc(C2OCCO2)cc1 1602763 NXCFVTQVXAKKRD-UHFFFAOYSA-N 192.258 2.855 0 40 AFAB Oc1ccccc1[C@H]1C=CCC1 1690095 JQMOEVZWJDFKPQ-VIFPVBQESA-N 160.216 2.826 0 40 AFAB in-vitro Cc1ccc(Cn2cccc2)cc1 1706480 BKMDGFGFVPFAEA-UHFFFAOYSA-N 171.243 2.845 0 40 AFAB Cn1c(C=O)c(Cl)c2ccccc21 6550254 WGXUSIVWAUMPNX-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB Cc1cccc(CN2CCCC2)c1 14193446 QFFYIFNIIRBVLI-UHFFFAOYSA-N 175.275 2.591 0 40 AFAB CCCN[C@H]1CCCC[C@@H]1C 19435815 KZEUCUMBPHGUIX-UWVGGRQHSA-N 155.285 2.565 0 40 AFAB CCCC[C@@H](CC)c1cc(N)[nH]n1 20482783 FITREMZWOJSQAT-MRVPVSSYSA-N 181.283 2.676 0 40 AFAB in-vitro COc1ccc2c(c1)C(C)(C)[C@@H](C)N2 34423996 JPJCJVLMPPNLQB-MRVPVSSYSA-N 191.274 2.787 0 40 AFAB c1ccc(COc2ccsn2)cc1 38338859 AIQQNUUPCJHSNJ-UHFFFAOYSA-N 191.255 2.722 0 40 AFAB in-vitro CCCSc1nsc(Cl)n1 71980775 WZWHCUWBWQDDOK-UHFFFAOYSA-N 194.712 2.694 0 40 AFAB Cc1cccc2c1[C@H](C)C[C@@H]2O 82618407 WIEMTFAKDUDBLL-SCZZXKLOSA-N 162.232 2.536 0 40 AFAB in-vitro Cc1cccc(C2(F)CCNCC2)c1 107136694 UWJUHNGPBVORQU-UHFFFAOYSA-N 193.265 2.543 0 40 AFAB in-vitro C[C@H]1C(=O)CC[C@H]2CCCC[C@H]21 1580782 OATKSURGQMWHRL-BBBLOLIVSA-N 166.264 2.792 0 40 AFAB Cc1c(C=O)oc2ccc(F)cc12 15017103 IILSMHPVXOCXOY-UHFFFAOYSA-N 178.162 2.693 0 40 AFAB in-vitro Cc1ccc([C@@H](C(=O)O)C(C)C)cc1 19726418 VIECDMJPZIPGAX-NSHDSACASA-N 192.258 2.819 0 40 AFAB in-vitro CC[C@H](C)Oc1cc(F)ccc1N 20217264 QYDPZQUGRQSODV-ZETCQYMHSA-N 183.226 2.585 0 40 AFAB C[C@H](NC=O)c1cccc2ccccc12 33806257 LBUNPZWRXVWADJ-JTQLQIEISA-N 199.253 2.647 0 40 AFAB in-vitro COC(=O)c1cccc(C(C)(C)C)c1 34071210 LPGQRCJRGVXWDV-UHFFFAOYSA-N 192.258 2.771 0 40 AFAB C[C@H]1Cc2cccc(Cl)c2O1 36379902 ZWDZBFAYCSFELE-LURJTMIESA-N 168.623 2.663 0 40 AFAB in-vitro CCCCNc1ccc(C)cc1N 37401245 MGTOLIRHQLDBKF-UHFFFAOYSA-N 178.279 2.789 0 40 AFAB CCCC(=O)c1cccc(F)c1F 69640555 OHOKBRZKTHATBT-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB C/C=C(/C)CCC 72099264 JZMUUSXQSKCZNO-ALCCZGGFSA-N 98.189 2.753 0 40 AFAB Cc1ccc(C(C)(C)C)c(O)c1C=O 83815131 YAGXJTGFNACZEO-UHFFFAOYSA-N 192.258 2.811 0 40 AFAB Cc1ccccc1NC(=O)CC(C)C 30857 AOEAGARBSIPZHG-UHFFFAOYSA-N 191.274 2.980 0 40 AFAB Cc1ccccc1C(C)(C)CC(=O)O 41205883 NAJONEDEYRAZPA-UHFFFAOYSA-N 192.258 2.747 0 40 AFAB Nc1cc(Cl)ccc1C1CC1 59362169 GEWWTDTYTKEVBV-UHFFFAOYSA-N 167.639 2.800 0 40 AFAB c1cc([C@H]2CCCN2)c2occc2c1 82879538 NSBZOLKYDFAMDA-LLVKDONJSA-N 187.242 2.857 0 40 AFAB CCOc1cc(C(C)=O)ccc1C 95731861 WECDSCQQFMMREK-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB Cc1ccccc1CC1CC(CO)C1 96511772 VEFZKPNBCGIUAH-UHFFFAOYSA-N 190.286 2.556 0 40 AFAB O=C1C[C@H]2C[C@H]1[C@H]1C3CCC(CC3)[C@H]12 104186401 MMUOMTVIQATUIH-STIJXELGSA-N 190.286 2.648 0 40 AFAB CC(C)C[C@@H]1CC[C@@H]2C[C@H]2C1=O 242495547 GJILVNXKPNVFRZ-KXUCPTDWSA-N 166.264 2.648 0 40 AFAB C/C=C/C(=O)Oc1ccc(Cl)cc1 370534 IPVINALKENCWLO-NSCUHMNNSA-N 196.633 2.822 0 40 AFAB CCC[C@H](C)NC(=O)c1cccs1 2772971 HONVBZPSCAKBGT-QMMMGPOBSA-N 197.303 2.667 0 40 AFAB Nc1ccc2c(c1)N[C@@H]1CCCC[C@@H]21 4053767 YSMROCLUYGLMMJ-GXSJLCMTSA-N 188.274 2.721 0 40 AFAB CCCC[C@H](CC)[C@H]1OC[C@H](C)O1 4124562 LCLAMHROTUWUDE-DCAQKATOSA-N 186.295 2.964 0 40 AFAB Cc1cccc(N2CCCC2=N)c1C 5659661 YOOIOQUSCCVPFG-UHFFFAOYSA-N 188.274 2.881 0 40 AFAB C1=C\CC[C@H]2N[C@H]2C/C=C/CCC/1 8637948 UIYNAADRNXBQOX-VANDSDGXSA-N 177.291 2.793 0 40 AFAB CCC(=O)N(C)[C@@H](C)c1cccs1 58357220 BRGQKUQLMBMOPQ-QMMMGPOBSA-N 197.303 2.678 0 40 AFAB C/C=C1\C[C@@H]2C=C[C@@H]1C2 100003845 OJOWICOBYCXEKR-XFKLZBFNSA-N 120.195 2.529 0 40 AFAB O=C1CC[C@H]2C[C@H]1c1ccccc12 164744975 SQHHJTCSYZUHBU-KWQFWETISA-N 172.227 2.620 0 40 AFAB CCC[Si](C)(C)CCC(=O)O 195760938 BNDYIVFCZBUPPA-UHFFFAOYSA-N 174.316 2.580 0 40 AFAB C=CC(=O)N(CCCC)CCCC 2564071 DLJMSHXCPBXOKX-UHFFFAOYSA-N 183.295 2.601 0 40 AFAB in-vitro C[C@H]1CC=CC[C@@H]1C1O[C@@H](C)[C@@H](C)O1 18191128 AEMZSGRPWDUTSD-IHDQXYMRSA-N 196.290 2.739 0 40 AFAB Clc1ccc2c(c1)[C@@H]1O[C@@H]1CC2 19796255 ANQJGYQAFBUBFJ-ZJUUUORDSA-N 180.634 2.726 0 40 AFAB CCC(C)(C)NCc1ccc(C)o1 19879761 HPZUUIOBKHXXNX-UHFFFAOYSA-N 181.279 2.866 0 40 AFAB Cc1cccc(C2(CN)CCCC2)c1 33487082 CKMVKHSUXDMASI-UHFFFAOYSA-N 189.302 2.766 0 40 AFAB in-vitro Nc1ccc2nc(C3CC3)sc2c1 36960951 KRMTVFAYLHDXIT-UHFFFAOYSA-N 190.271 2.756 0 40 AFAB in-vitro CCc1cccc2cc(C=O)oc12 39074538 XNGFDRRQNKFTFH-UHFFFAOYSA-N 174.199 2.808 0 40 AFAB CO[C@H](c1cccc(N)c1)C(C)C 72210074 NQWYAAFPZBHQSL-NSHDSACASA-N 179.263 2.612 0 40 AFAB COc1ccc(C)cc1C1CC1 196362184 CJKIRHQZFAUTKN-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB Cc1ccc(-c2cccc(=O)o2)cc1 215391 QPXKJZPVHDWMHT-UHFFFAOYSA-N 186.210 2.615 0 40 AFAB CC(C)c1ccc(OC[C@H](C)O)cc1 1608797 JEZKYEJAJPGDFC-JTQLQIEISA-N 194.274 2.570 0 40 AFAB C[n+]1ccccc1/C=C/c1ccccc1 3898931 DPFSUMYBQCUYEJ-ZHACJKMWSA-N 196.273 2.682 0 40 AFAB Cc1ccc2c3c1CCCN3CCC2 5160503 AKMPASPGNGRDDM-UHFFFAOYSA-N 187.286 2.694 0 40 AFAB Cc1ccc([C@@H]2CCC[C@H]2O)cc1C 15440816 ZDCWRKGLSINLMZ-QWHCGFSZSA-N 190.286 2.932 0 40 AFAB NCc1ccc(Cc2ccccc2)cc1 19780096 IRUTVSZVDCXMSO-UHFFFAOYSA-N 197.281 2.736 0 40 AFAB O=C1OCCC[C@@H]1C1CCCCCC1 68605921 ZYZTXSRLJXIRFP-LLVKDONJSA-N 196.290 2.910 0 40 AFAB CCc1ccc([C@@H]2C[C@H](C)CCN2)o1 71790819 TVXUKQIKMWSFQP-KOLCDFICSA-N 193.290 2.903 0 40 AFAB in-vitro N[C@@H]1CCCC2(CCCCC2)C1 76596335 KCGFNQXJENWZMG-SNVBAGLBSA-N 167.296 2.838 0 40 AFAB CCc1cccc(C[C@H](O)CC)c1 96543550 GIIYSMFFHWPHJT-GFCCVEGCSA-N 178.275 2.562 0 40 AFAB CC(C)(O)c1cccc(F)c1Cl 213373983 GMMCLHSMQOUUKS-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB COc1ccc(C(F)F)c(C)c1 238355458 SQJDQTXSJPHUFI-UHFFFAOYSA-N 172.174 2.941 0 40 AFAB CC(C)CC[C@@H]1CCCC[C@H]1O 1243565 BUZQSNSPVVCNMW-WDEREUQCSA-N 170.296 2.974 0 40 AFAB CC(=O)[C@@H](C)Oc1ccc(Cl)cc1 1399900 UXTBBGMAUUPHCT-MRVPVSSYSA-N 198.649 2.696 0 40 AFAB CC(C)c1ccc([C@@H](C)O)cc1 1692765 LPWMXVJCBUKVQH-SECBINFHSA-N 164.248 2.863 0 40 AFAB in-vitro CCOc1ccccc1CNC(C)C 10435913 IZBZDCFTPIRHFD-UHFFFAOYSA-N 193.290 2.583 0 40 AFAB CC(C)(C)NCCc1ccccc1 10436533 IXVHHIJPEWQWLQ-UHFFFAOYSA-N 177.291 2.617 0 40 AFAB C(=C/c1ccncn1)\c1ccccc1 25494410 IQRWJYZHFFPIKP-VOTSOKGWSA-N 182.226 2.647 0 40 AFAB in-vitro CC(C)(C)c1ncc2ccccn12 33724543 ISBIMQCUWWJKJS-UHFFFAOYSA-N 174.247 2.632 0 40 AFAB CCC[C@@](C)(O)c1ccccc1OC 37380240 XZQBMYHMGYLKGJ-GFCCVEGCSA-N 194.274 2.703 0 40 AFAB CCOC1=N[C@H](c2ccccc2)CC1 39281818 PCXJSTIQSRKSIN-NSHDSACASA-N 189.258 2.957 0 40 AFAB Cc1ccsc1[C@H]1CCC[C@@H]1O 87022704 MABASHYOVNJHKS-IUCAKERBSA-N 182.288 2.685 0 40 AFAB Cc1csc(C(F)F)c1 146955677 MRJFFVQKKRYSGP-UHFFFAOYSA-N 148.177 2.994 0 40 AFAB CC(C)(C(=O)O)[C@@H]1CCC[C@H](F)C1 221373286 PPALOUPLZOTMBI-SFYZADRCSA-N 188.242 2.626 0 40 AFAB CCCC(=O)N1[C@@H](C)CCC[C@@H]1C 1733518 QAOHOUKOXIBDCO-UWVGGRQHSA-N 183.295 2.576 0 40 AFAB OC1CCC(c2ccccc2)CC1 1733849 YVVUSIMLVPJXMY-UHFFFAOYSA-N 176.259 2.705 0 40 AFAB in-vitro CC[C@H](C)C(=O)N1CCCC[C@H]1CC 5663968 LWPPVVLUTFDKBF-WDEREUQCSA-N 197.322 2.824 0 40 AFAB C[C@@H](NN)c1ccc(C(C)(C)C)cc1 19275550 ORTQSLGZPUPDQN-SECBINFHSA-N 192.306 2.508 0 40 AFAB CC(C)c1nc[nH]c1C(C)C 39258736 VPTFTZPKXKFJFJ-UHFFFAOYSA-N 152.241 2.657 0 40 AFAB Cc1ccc(-c2ccn[nH]2)cc1C 42415012 KAEURCIFOCLJFS-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB Cc1ccc(F)cc1[C@@](C)(O)C1CC1 55192120 YECSFLAYDBVVJX-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB CSCc1ccc(F)cc1F 95740328 JDBGNMJFSGOWSU-UHFFFAOYSA-N 174.215 2.828 0 40 AFAB O=CNc1ccc2c3c(cccc13)CC2 332276 LUIYKJNLKHQPEA-UHFFFAOYSA-N 197.237 2.507 0 40 AFAB CC[C@@H](C)c1ccc(CCO)cc1 1712654 CIEGAWJENFWOMZ-SNVBAGLBSA-N 178.275 2.735 0 40 AFAB CCP1(=O)Nc2ccccc2N1 1716360 OGRAYLKIVYQXHA-UHFFFAOYSA-N 182.163 2.737 0 40 AFAB Cc1c(F)c(F)c(S)c(F)c1F 2559049 IXNACCOMSPFJNH-UHFFFAOYSA-N 196.168 2.840 0 40 AFAB Cc1ccc([C@H](C)CCN)cc1C 11629499 OSQKHRGDBCZALP-SNVBAGLBSA-N 177.291 2.756 0 40 AFAB Cc1cc2c(o1)CC(C)(C)C[C@H]2N 19473576 RELXSYKVCJJEHC-SECBINFHSA-N 179.263 2.560 0 40 AFAB Cc1cc(N)ccc1-c1ccncc1 39428183 XKXJJJZNTFAXFH-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB in-vitro COc1c(Cl)ccc2cccnc12 95828993 ZFTMTIVCKWFDRK-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB in-vitro Fc1cccc(-c2cnco2)c1F 217520586 PSEQPNNRDHFCBJ-UHFFFAOYSA-N 181.141 2.620 0 40 AFAB CC1=CC(C)(C)Oc2ccc(O)cc21 1577244 WMPVYVYQUPPSNJ-UHFFFAOYSA-N 190.242 2.967 0 40 AFAB CC(=O)c1c(Cl)ccc(C)c1F 2574989 TYZFPTDLOTXWNZ-UHFFFAOYSA-N 186.613 2.990 0 40 AFAB in-vitro Cc1ccccc1C(=O)c1ccccn1 6071863 GWXTVPWMINBKEI-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB CCN[C@H](C)c1ccc(F)cc1F 19509321 RDEOKZSHCDOSEA-SSDOTTSWSA-N 185.217 2.635 0 40 AFAB Clc1ccnc(C2CCCC2)n1 37756668 HDUWAKKBIRIJTN-UHFFFAOYSA-N 182.654 2.788 0 40 AFAB in-vitro COc1ccc(C(F)F)cc1OC 38212672 FTBTWXUOHJOJEG-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB CCc1ccc(-c2ccn[nH]2)cc1 42415019 STGQUUKQWZEIFG-UHFFFAOYSA-N 172.231 2.639 0 40 AFAB CC/C(=C\c1cccs1)[N+](=O)[O-] 42905876 ZNCVGCJWHLOCHT-VOTSOKGWSA-N 183.232 2.776 0 40 AFAB CCN[C@@H]1CCCCCC[C@H]1OCC 44045642 PKACCBJMYOZDFL-VXGBXAGGSA-N 199.338 2.724 0 40 AFAB Cc1ccc(-c2cccnc2)cc1O 47216218 OQQVCNDZMAUGCT-UHFFFAOYSA-N 185.226 2.763 0 40 AFAB CCc1ccc([C@@H]2CCCNC2)cc1 49806496 GHXBUCHGBFFXJV-CYBMUJFWSA-N 189.302 2.716 0 40 AFAB in-vitro C[C@H]1C[C@H]1c1ccccc1 49984555 OXZUHSZKOFUBFW-WCBMZHEXSA-N 132.206 2.810 0 40 AFAB in-vitro C[C@@H](c1ccccc1)[C@@H]1CCCCN1 72208033 GLIKSOKQYXUSLR-AAEUAGOBSA-N 189.302 2.932 0 40 AFAB Fc1ccc2ncsc2c1F 95950082 XSJHTRFJEFXBKS-UHFFFAOYSA-N 171.171 2.575 0 40 AFAB CC(C)(C)C1=CCC=C1 108525175 WNMZSWBQRXSFFM-UHFFFAOYSA-N 122.211 2.919 0 40 AFAB Oc1c(Cl)cc(F)cc1Cl 409267 BOJVIFKSTRCIRJ-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB in-vitro CCCC1=NC(C)(C)CS1 5417584 ZLDOCFVLGGXIFA-UHFFFAOYSA-N 157.282 2.710 0 40 AFAB CC(C)c1cc(N(C)C)cc(=S)[nH]1 12417665 CKFQFUPHQWHGGV-UHFFFAOYSA-N 196.319 2.934 0 40 AFAB CC[C@H](C)CNCc1ccc(F)cc1 20090620 JMMNOCIRZDAMNU-JTQLQIEISA-N 195.281 2.961 0 40 AFAB CC1(C)CC(=O)[C@H](F)C(C)(C)C1 39426526 SZZGHHZYWKBRIY-QMMMGPOBSA-N 172.243 2.740 0 40 AFAB Cc1cc([C@@](C)(O)C(C)C)ccc1F 55192032 KYMPYNSMUDVEAZ-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB C=Cc1cnc(Cl)cc1C 72225895 KPKVURKYZQNENP-UHFFFAOYSA-N 153.612 2.686 0 40 AFAB O=C1CC(C2CCCCC2)C1 113812100 WUERMKPNWWDQOY-UHFFFAOYSA-N 152.237 2.546 0 40 AFAB in-vitro C[C@]1(C(=O)O)CC[C@H]1c1ccccc1 217791403 MNZZQZCXRVSKGY-JQWIXIFHSA-N 190.242 2.655 0 40 AFAB CCCC[C@@H]1C[C@H](OCC(C)C)CN1 217857843 ODOYSLIYVYKESC-NEPJUHHUSA-N 199.338 2.580 0 40 AFAB CCCC1=N[C@@H](CC)Cc2[nH]ccc21 223708341 NHCQZVMRLVDIDB-VIFPVBQESA-N 190.290 2.939 0 40 AFAB CC(C)CCN(C=O)c1ccccc1 1598945 FRNSDQYRFUEMPB-UHFFFAOYSA-N 191.274 2.696 0 40 AFAB CCCCCC(=O)C[C@@H](O)C(C)C 1696787 SMVFFIZJRUONGM-LLVKDONJSA-N 186.295 2.543 0 40 AFAB CCOC(=O)[C@@H]1[C@H]2CCCCC=C[C@@H]21 5831535 KLGKNWAEEGYELT-DCAQKATOSA-N 194.274 2.542 0 40 AFAB CCCCCCNCc1cccn1C 7261091 OKXGPMOVTLOSMJ-UHFFFAOYSA-N 194.322 2.695 0 40 AFAB CCCC(=O)N1[C@@H](C)CCC[C@H]1C 18101238 QAOHOUKOXIBDCO-AOOOYVTPSA-N 183.295 2.576 0 40 AFAB O[C@@H]1CCc2cccc3cccc1c23 34339028 PBHQPVNWEDYOPB-GFCCVEGCSA-N 184.238 2.819 0 40 AFAB CCCNCc1ccc(C)c(F)c1 36924440 LHVUSMRWAGCOPX-UHFFFAOYSA-N 181.254 2.634 0 40 AFAB C1CC[C@]23[C@H]4CCC[C@]2(C1)[C@@H]43 104281859 OYYRPJVMHQFXKK-LNFKQOIKSA-N 148.249 2.977 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@H](C(C)C)N1 223714010 UTGCGJZLDLFFDT-CABZTGNLSA-N 192.306 2.636 0 40 AFAB Cc1nnsc1SC(C)(C)C 1385584 HPALQPLSWVISTB-UHFFFAOYSA-N 188.321 2.737 0 40 AFAB CC(C)C(=O)CC(=O)c1cccs1 1596531 XRTHXGCCCJCFGT-UHFFFAOYSA-N 196.271 2.546 0 40 AFAB CC1(C)CCc2ccccc2O1 1691696 MITIYLBEZOKYLX-UHFFFAOYSA-N 162.232 2.790 0 40 AFAB CC(=O)c1ccc(O)c2ccccc12 1720486 SAPGSAHOBOEJDV-UHFFFAOYSA-N 186.210 2.748 0 40 AFAB CC(=O)c1coc2c(C)cc(O)cc12 1751994 BKJNXMSTOGEFEI-UHFFFAOYSA-N 190.198 2.649 0 40 AFAB CCN[C@@H](C)c1ccc(OCC)cc1 19512904 CDUJETMFZFXYRV-JTQLQIEISA-N 193.290 2.756 0 40 AFAB CCNc1cc(-c2ccccc2)[nH]n1 34099752 RYBQUUGDNAOQEF-UHFFFAOYSA-N 187.246 2.509 0 40 AFAB CCCCCNCC1CCC1 37179442 JXBOBRJPKJVKOU-UHFFFAOYSA-N 155.285 2.566 0 40 AFAB COc1ccc2c(F)cccc2c1 39119946 WMHWQGOHUQTLNW-UHFFFAOYSA-N 176.190 2.988 0 40 AFAB in-vitro CC[C@@H](CN)c1ccc2c(c1)CCC2 41204860 JOUXACINNJORJQ-JTQLQIEISA-N 189.302 2.628 0 40 AFAB Cc1ccc(C(=O)C(C)(C)C)o1 43609013 UOKYXYGDGAXKJT-UHFFFAOYSA-N 166.220 2.817 0 40 AFAB in-vitro Cc1ccc2ccc(F)c(F)c2n1 79599397 GSJNGCGMUPTZON-UHFFFAOYSA-N 179.169 2.821 0 40 AFAB Cc1ncccc1Oc1ccccn1 80586217 IQGRPYOBXZBADQ-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB CC1(C)OCC[C@H]1[Si](C)(C)C 195771857 IRXASZBEXTYLRL-MRVPVSSYSA-N 172.344 2.894 0 40 AFAB C=Cc1ccc(C(=O)C2CC2)cc1 307117283 PGGFTVWQBPGWOH-UHFFFAOYSA-N 172.227 2.922 0 40 AFAB C/C=C\C[n+]1cccc2ccccc21 5124616 MYIQEGBNCRSXIV-IHWYPQMZSA-N 184.262 2.703 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1cccc(C)c1 31829261 MFFPDAYLLDNDGX-RYUDHWBXSA-N 174.243 2.688 0 40 AFAB Cc1ccc(Cl)c2c1NCC2 37116739 GGWCEHGLERJJFF-UHFFFAOYSA-N 167.639 2.616 0 40 AFAB COCC(=O)c1ccc(C(C)C)cc1 37346684 FRDXDGOXTDXZAF-UHFFFAOYSA-N 192.258 2.639 0 40 AFAB CC[C@@H](C(=O)O)c1ccccc1Cl 41209563 HXXSYUKBUWEHOV-SSDOTTSWSA-N 198.649 2.918 0 40 AFAB Clc1ccc(C2=NCCCC2)cn1 72211462 JCXKHMWMMJYXRZ-UHFFFAOYSA-N 194.665 2.708 0 40 AFAB Cc1ccc(N)c(N2CCCCC2)c1 84452440 MPKFTSUXIYMMQC-UHFFFAOYSA-N 190.290 2.568 0 40 AFAB CC[C@@]1(C)O[C@@H](C)CC(C)(C)O1 1696975 KBLNPGQGBUFFKV-WPRPVWTQSA-N 172.268 2.717 0 40 AFAB CCCC/C=C/CCCC(=O)O 2509716 UJUXUEKQHBXUEM-AATRIKPKSA-N 170.252 2.988 0 40 AFAB endogenous,in-man Oc1ccc(C(F)(F)F)c(F)c1F 2560162 WWJVQVQWMHTPNE-UHFFFAOYSA-N 198.090 2.689 0 40 AFAB in-vitro CC(C)[C@H](C(=O)O)c1ccc(F)cc1 2569293 YBQLHBYGMUXCEW-JTQLQIEISA-N 196.221 2.650 0 40 AFAB in-vitro CCCNCc1ccc(C)cc1C 19807354 JHDVZYNQODUZLB-UHFFFAOYSA-N 177.291 2.803 0 40 AFAB Oc1cccc(O)c1-c1ccccc1 34426903 UPXZHXVOMCGZDS-UHFFFAOYSA-N 186.210 2.765 0 40 AFAB C[C@@H]1C[C@@H](C(=O)O)CC(C)(C)C1 40740265 GEZQGBWIXDEHRJ-HTQZYQBOSA-N 170.252 2.533 0 40 AFAB in-vitro Cc1cccc(OCc2ccccn2)c1 70256190 LFPXVKBRLGTSNE-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB CCOc1ccc(F)cc1SC 95731952 LYLAQQUBIJTSRK-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB CCCCOc1cccc(OC)c1 103210321 WSKZNCFDZYXAON-UHFFFAOYSA-N 180.247 2.874 0 40 AFAB CC(C)c1ccnc2c(N)cccc12 575423767 RBWHERPQWJDJNH-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB CC(C)CCOc1ccccc1CO 1695475 GTEGHPBVQPNFEI-UHFFFAOYSA-N 194.274 2.604 0 40 AFAB Cc1ccc(SCCCN)c(C)c1 2626327 CSZSPXLWBJPEAL-UHFFFAOYSA-N 195.331 2.744 0 40 AFAB Cc1nccc2nc(Cl)ccc12 4051996 WRLQMYQERZRRTM-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB in-vitro Cc1c(C)c(C)c(N)c(C)c1C 23069466 DCBKKCYNUSINPI-UHFFFAOYSA-N 163.264 2.811 0 40 AFAB CC[C@@H](O)c1cc(C)cc(C)c1 37746059 JPKKFIDRQWGJFM-LLVKDONJSA-N 164.248 2.747 0 40 AFAB Cc1ccc(C(F)(F)F)c(CO)c1 39712958 WZMOLCCNJJHAJQ-UHFFFAOYSA-N 190.164 2.506 0 40 AFAB CSc1cccc(C(C)=O)c1 43732571 PJGDIRACIXOKQW-UHFFFAOYSA-N 166.245 2.611 0 40 AFAB FC(F)c1ccc(Cl)cn1 77012154 AGXTUFVZHFKUFF-UHFFFAOYSA-N 163.554 2.673 0 40 AFAB Cc1ccc(C2([C@H](C)O)CC2)c(C)c1 84350475 JWKZMPYQQCWTBV-NSHDSACASA-N 190.286 2.716 0 40 AFAB Cc1cc(O)ccc1C(=O)C(C)(C)C 88120953 FTLQPCXREIXXFZ-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB Cc1ccc(OC(F)F)c(F)c1F 95215662 XIIXVBDZRDONOX-UHFFFAOYSA-N 194.127 2.875 0 40 AFAB CC(C)(C)[C@@H]1C(=O)Nc2ccccc21 100553867 ZWUOJQIVHKBXQU-JTQLQIEISA-N 189.258 2.768 0 40 AFAB in-vitro Clc1csc2cnccc12 228941152 NFTJFIOWSOLVQI-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB CCN(CC)c1cccc(OC)c1 400114 KGFAREHEJGDILZ-UHFFFAOYSA-N 179.263 2.541 0 40 AFAB Cc1cc2ccccc2nc1C 967169 FBOFHVFMPNNIKN-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CCC(=O)c1cc(F)cc(F)c1F 2575071 YRTVRWLNVWBVEK-UHFFFAOYSA-N 188.148 2.697 0 40 AFAB C[C@H]1CO[C@H]([C@@H](C)c2ccccc2)O1 4791945 KHLVXMUGPANNQD-NHCYSSNCSA-N 192.258 2.552 0 40 AFAB in-man CC[C@@H](OC)c1ccc2c(c1)OCO2 5476813 PBFANQACQQLPPK-SECBINFHSA-N 194.230 2.513 0 40 AFAB Cc1ccc([C@H]2CCC[C@H]2N)cc1 60714090 RQLKKCBXVXGQSE-VXGBXAGGSA-N 175.275 2.590 0 40 AFAB in-vitro CC(C)(C)OC(=O)[C@H]1CC=CCC1 84888929 PCPNNGDBPVWDDF-VIFPVBQESA-N 182.263 2.684 0 40 AFAB CCOC(=N)c1ccc2[nH]ccc2c1 89204743 PFQOOSBRHWRPJK-UHFFFAOYSA-N 188.230 2.530 0 40 AFAB C[Si](C)(C)c1ccccc1Cl 195843185 CLZTZCUXBOSNMN-UHFFFAOYSA-N 184.742 2.885 0 40 AFAB CC1(C)CCCC(C)(C)C1O 4726183 CRVSVXOGJXPOSY-UHFFFAOYSA-N 156.269 2.584 0 40 AFAB CCCCCCOCC 5820322 ZXHQLEQLZPJIFG-UHFFFAOYSA-N 130.231 2.603 0 40 AFAB CC(C)C[C@H](N)c1ccc(F)cc1 19414369 KQXMFKQKVIPXIM-NSHDSACASA-N 181.254 2.872 0 40 AFAB CC(C)Nc1ccc2c(c1)CCC2 19913881 SKODCHPTCLQVTN-UHFFFAOYSA-N 175.275 2.996 0 40 AFAB CCOC(=O)C[C@@H](C)C(C)(C)C 38583241 OWFILQFKUKAHSY-MRVPVSSYSA-N 172.268 2.622 0 40 AFAB CCCCC[C@H](C(=O)O)C(C)C 41066736 FAVDADINLFSWCI-VIFPVBQESA-N 172.268 2.924 0 40 AFAB in-vitro Cc1cccc(OCc2cccnc2)c1 70250509 NYHAPBUBQYTFGG-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB CCn1cc(C(C)(C)C)cc1C=O 78404844 AAOAFQHRQQUEQW-UHFFFAOYSA-N 179.263 2.618 0 40 AFAB CC1(C)CCC2(CCCN2)CC1 83270528 UOSQSECJIQTROI-UHFFFAOYSA-N 167.296 2.709 0 40 AFAB Nc1c(C2CC2)ccc2c1CCC2 2113469535 RMRSEGZEKUVJIJ-UHFFFAOYSA-N 173.259 2.635 0 40 AFAB CCN(CC)C(=O)Oc1ccccc1 370557 XOIJDIYJCTXRQR-UHFFFAOYSA-N 193.246 2.527 0 40 AFAB in-vitro CC1(C)C=Cc2cc(C=O)ccc2O1 15119469 ZDSKIIMVDTYOLV-UHFFFAOYSA-N 188.226 2.683 0 40 AFAB CCCCCOC(=O)C1CCCC1 32137040 OVHKZXDPFJEQTE-UHFFFAOYSA-N 184.279 2.910 0 40 AFAB CSc1cc(Cl)ccc1N 32197452 NLHVIGLOUSDNOG-UHFFFAOYSA-N 173.668 2.644 0 40 AFAB CCc1nc2ccccc2nc1C 32211040 NKVYZJCPYVRFKD-UHFFFAOYSA-N 172.231 2.501 0 40 AFAB CCCC(=O)c1ccc(OC)c(C)c1 36156729 FSNDHQLXGBTQAZ-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB FC(F)(F)c1n[nH]c2ccccc12 66338889 PJVACBOIQLBALV-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB Fc1cccc(O[C@@H]2CCCCO2)c1 72220876 KUGYAQQUEKLTJF-LLVKDONJSA-N 196.221 2.731 0 40 AFAB Fc1cccc(OC(F)(F)F)c1F 95704735 IEWSBWIUOSSOJG-UHFFFAOYSA-N 198.090 2.863 0 40 AFAB in-vitro CCCOc1cc(F)cc([C@H](C)O)c1 95739635 VYIGNOWHRWDAFW-QMMMGPOBSA-N 198.237 2.668 0 40 AFAB CN1CCCC[C@@H]1Cc1ccccc1 1585339 OXIVWFPBZQTUTR-CYBMUJFWSA-N 189.302 2.713 0 40 AFAB CC1CCC2(CC1)OCC[C@H](C)O2 1668412 LKMFSLLYLIIRFZ-YVNMAJEFSA-N 184.279 2.718 0 40 AFAB CC(=O)CCCCCCC(C)=O 2535676 YUMJAVUEKNJIQY-UHFFFAOYSA-N 170.252 2.505 0 40 AFAB in-vitro NC1(c2ccc(F)cc2)CCCCC1 11885835 SWHLYGWSQYSQBX-UHFFFAOYSA-N 193.265 2.944 0 40 AFAB Cc1ccc2c(C=O)cccc2c1 34071279 ODPNYEZPQSBTBO-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB C[C@@H]1CCC(=O)[C@H](C(=O)C(C)(C)C)C1 43651415 TXBOVKTZHPQCOK-RKDXNWHRSA-N 196.290 2.607 0 40 AFAB CCC[C@H]1CCC(=O)[C@@H](C(=O)CC)C1 43651630 HRRRIKUQSBPCFW-VHSXEESVSA-N 196.290 2.751 0 40 AFAB CN[C@H]1CCC[C@@H]1c1ccccc1 60715910 JSVNXKJFTDTWRE-NEPJUHHUSA-N 175.275 2.542 0 40 AFAB CC(C)(C)CC1(C(=O)O)CCC1 71256943 HDXFPKLLPMSKIZ-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB O=Cc1ccc(-c2ccc(F)cc2)[nH]1 74276479 NFUXIXPXPWWFCY-UHFFFAOYSA-N 189.189 2.633 0 40 AFAB CC(C)[C@@H]1C[C@@H](O)c2ccccc21 82618529 UAUSFZLVYDLYSY-NWDGAFQWSA-N 176.259 2.863 0 40 AFAB N=C1CCCN1c1ccc(F)cc1F 101755308 QBQZTOLLJWKOCQ-UHFFFAOYSA-N 196.200 2.542 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](CCN)C2 103635567 JUNMDSUJASOKCQ-CKYFFXLPSA-N 181.323 2.798 0 40 AFAB CC1(C)CC(C)(C)C1 105005488 VIJZZJKGTNSBLL-UHFFFAOYSA-N 112.216 2.833 0 40 AFAB C[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C(=O)O)C2 225449567 FMKMKFNTVVWXLE-VHSKPIJISA-N 182.263 2.533 0 40 AFAB CC(C)c1ccc(C(=O)N(C)C)cc1 1570891 DVDUGRCSNROHRN-UHFFFAOYSA-N 191.274 2.512 0 40 AFAB CC(C)c1ccccc1F 2584352 ICTCCOUARBGHFR-UHFFFAOYSA-N 138.185 2.949 0 40 AFAB C1CCC2(CC1)NN=C1CCCC[C@H]12 3885671 PFVWRDDUHXEPTM-SNVBAGLBSA-N 192.306 2.839 0 40 AFAB in-vitro Cc1ccc(C)c2[nH]ccc12 14985843 CWEVPNVDMCDPMJ-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB in-vitro CCc1ccc2nc(N)c(C)cc2c1 19721732 COPGYNHTOKQERN-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB CC(C)[C@H](N)Cc1ccc(Cl)cc1 32009594 AIJIRICRIUMVSU-LLVKDONJSA-N 197.709 2.866 0 40 AFAB in-vitro CCCCOC(=O)C1CCCC1 32217478 IKCDCPXVBMDVFU-UHFFFAOYSA-N 170.252 2.520 0 40 AFAB Clc1cc(Cl)c2c(c1)CCN2 37116735 MCMPVUNIFSKCGJ-UHFFFAOYSA-N 188.057 2.961 0 40 AFAB Cc1c(Cl)ccc(C=O)c1F 75844163 AZQBTWYYTIAJEG-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB CC[C@H]1CCCN1C(=O)OC(C)(C)C 82610533 JWPIUFHZDRAHKC-VIFPVBQESA-N 199.294 2.796 0 40 AFAB in-vitro COc1ccc(OC(C)C)cc1C 209811868 FUSASHNIAPPKDM-UHFFFAOYSA-N 180.247 2.791 0 40 AFAB Cc1c(C=O)ccc(Cl)c1F 214042521 YGSASDPCRZXUEJ-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB CCNCc1ccn([C@@H](C)CC)c1 223692656 BSVWTMXLQNWFTC-JTQLQIEISA-N 180.295 2.569 0 40 AFAB OCCCC1CCC(F)(F)CC1 1536104953 SWXYDJCBHIPAKI-UHFFFAOYSA-N 178.222 2.584 0 40 AFAB CN(C)c1ccc(-n2cccc2)cc1 378507 CFYGDNRSFVHWBL-UHFFFAOYSA-N 186.258 2.543 0 40 AFAB C[C@@H]1C[C@@H](C)OC(c2ccccc2)O1 1693690 FRKWMMLFFMXPDS-NXEZZACHSA-N 192.258 2.899 0 40 AFAB C[C@@H]1C2=C(CCCC2)[C@@H](C)C1O 2165615 BSCSIGRAVOTBQV-HTQZYQBOSA-N 166.264 2.504 0 40 AFAB C[C@H]1C[C@@H](c2ccccc2)O[C@H](C)O1 4863263 UHICLWNLEIHLGS-UMNHJUIQSA-N 192.258 2.899 0 40 AFAB NCCCCCCc1ccccc1 6096146 ZSXRNISZKBBQRN-UHFFFAOYSA-N 177.291 2.748 0 40 AFAB in-vitro CC(F)(F)c1cccc(C=O)c1 88261290 RSGLRSKNDBBXKP-UHFFFAOYSA-N 170.158 2.611 0 40 AFAB CCc1ccc(C2([C@@H](C)O)CC2)cc1 95739153 QOECMSDEQQMFNH-SNVBAGLBSA-N 190.286 2.661 0 40 AFAB C[C@@H]1C(=O)CC[C@@H]2CCCC[C@@H]21 253485369 OATKSURGQMWHRL-LPEHRKFASA-N 166.264 2.792 0 40 AFAB CCNCCC1CCC(C)CC1 1604305 VZROUZZXULTHGV-UHFFFAOYSA-N 169.312 2.812 0 40 AFAB CCCCCNC(=O)c1cccs1 5418645 SWRVPEDWXZMHTF-UHFFFAOYSA-N 197.303 2.668 0 40 AFAB NCc1ccc(-c2ccsc2)cc1 12370373 QTXFTOUAVPVJMZ-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB in-vitro CO[P@@](C)(=O)OC1CCCCC1 29786376 UXITUBFQUAHYSL-GFCCVEGCSA-N 192.195 2.805 0 40 AFAB CCCOc1cccc([C@H](C)NC)c1 34822180 YILLLQAJKQKNRZ-JTQLQIEISA-N 193.290 2.756 0 40 AFAB Cc1ccc([C@](C)(O)C2CC2)c(C)c1 55235375 FKQZEYYELZXAJE-CYBMUJFWSA-N 190.286 2.921 0 40 AFAB CC(C)N1CCC[C@H]1c1ccoc1 72221599 WPWBBIHZDYMXGH-NSHDSACASA-N 179.263 2.825 0 40 AFAB CC(=O)c1cc2cc(F)ccc2[nH]1 82320113 UQHAFOPXGYRFQO-UHFFFAOYSA-N 177.178 2.510 0 40 AFAB O=C1c2ccccc2-c2cccc(O)c21 158025 QUUNMPSDKIURJD-UHFFFAOYSA-N 196.205 2.604 0 40 AFAB Cc1cc2c(cc1Cl)ncn2C 1763173 ZEYPSQGLVLOLLD-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB Clc1cc(-c2ccccc2)on1 2353082 KXRGBILEIVWKAL-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB Cc1ccc([C@@](C)(Cl)C(=O)O)cc1 3846358 OVUGBDSWTQFIRB-SNVBAGLBSA-N 198.649 2.534 0 40 AFAB CC(/C=C/C(=O)O)=C\c1ccccc1 5369382 NWKUGDBRICNTTN-XBLVEGMJSA-N 188.226 2.731 0 40 AFAB CCC(=O)c1ccc(CC)s1 19507387 IEOBQCWBYSLFPX-UHFFFAOYSA-N 168.261 2.903 0 40 AFAB CCC1CCC(N[C@@H](C)COC)CC1 19904389 UNGGSAKIJWQSGL-UNXYVOJBSA-N 199.338 2.580 0 40 AFAB COc1ccc2scc(C=O)c2c1 34497411 FWMBWQWWHNUXKG-UHFFFAOYSA-N 192.239 2.722 0 40 AFAB Oc1cccc(-c2nccs2)c1 36155363 FSOFDTPOJDKPQV-UHFFFAOYSA-N 177.228 2.516 0 40 AFAB in-vitro CCc1ccc(C(=O)O)cc1Cl 37594059 OSIAOEJRKVOTDE-UHFFFAOYSA-N 184.622 2.601 0 40 AFAB in-vitro Cc1cc(-c2cccnc2)cnc1F 47213483 JMAQURCLZBILHC-UHFFFAOYSA-N 188.205 2.591 0 40 AFAB Cc1cccc(CC(C)(C)CN)c1 49805409 QXGMGSPSZSNAJK-UHFFFAOYSA-N 177.291 2.522 0 40 AFAB CC(C)(C)C[C@@H]1CCNC1(C)C 61840740 WTIFCFRONUHSOF-VIFPVBQESA-N 169.312 2.811 0 40 AFAB Cc1cccnc1[C@H]1CCCCN1C 72211146 NTZBETHKVIBTLK-LLVKDONJSA-N 190.290 2.547 0 40 AFAB Cc1ccc([Si](C)(C)C)c(C)c1 196524695 GPWGCHZXJYUTIK-UHFFFAOYSA-N 178.351 2.849 0 40 AFAB CCCC(=O)c1cc(F)cc(OC)c1 308451619 GHQYPZZPXCBZEN-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CC[n+]1cc(-c2ccccc2)cs1 1703412 HQVLDEJFLWOKSY-UHFFFAOYSA-N 190.291 2.723 0 40 AFAB COC(=O)C1CCCCCCC1 5029956 RGWPTUUKSDBWRA-UHFFFAOYSA-N 170.252 2.520 0 40 AFAB Cc1cc2[nH]ncc2cc1Cl 14985791 AZRKNIXNPZGYOM-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro COc1ccc2c(c1)C(=O)CCCC2 19726984 JXRMNNQXGGHSQM-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB in-vitro CCOC(=O)c1cc(C)c(F)c(C)c1 43503520 AMQMJNUHGJTCOW-UHFFFAOYSA-N 196.221 2.619 0 40 AFAB CCC(=O)c1ccc([C@H](C)OC)cc1 72219880 WPBAGHQPJRPPDL-VIFPVBQESA-N 192.258 2.987 0 40 AFAB BrC1=C[C@@H]2C=C[C@@H](C1)C2 100012173 XZYBMUGLFQCKOK-RNFRBKRXSA-N 185.064 2.861 0 40 AFAB Clc1cccc(CC2COC2)c1 257198254 XHPISFBHCFRJHR-UHFFFAOYSA-N 182.650 2.529 0 40 AFAB CC(=O)[C@H]1C[C@H]2[C@@H](C=C1C)C2(C)C 5191856 DXLORVVCLBWYCC-AXFHLTTASA-N 178.275 2.814 0 40 AFAB Cc1cc(C(=O)C(C)C)ccc1F 11631531 OXXFBNNMJSPJMW-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB CC(C)COc1ccc([C@@H](C)N)cc1 12506436 BZNMSGYKWGSJBS-SNVBAGLBSA-N 193.290 2.741 0 40 AFAB in-vitro CC[C@@H](C)[C@@H](C)NC1CCCC1 20085979 LTAUULSBBMCGOE-NXEZZACHSA-N 169.312 2.953 0 40 AFAB CCC[C@H](O)c1ccc(F)cc1C 55202165 CGARUTZBJQWHDI-NSHDSACASA-N 182.238 2.968 0 40 AFAB CC(C)(C)c1ccc(N)c(S)c1 73638403 DARZUOFBVWETDT-UHFFFAOYSA-N 181.304 2.855 0 40 AFAB CCCCc1ccc(N)c(S)c1 73638426 VCGFZRWMYRWLCM-UHFFFAOYSA-N 181.304 2.900 0 40 AFAB COc1ccc(C(=O)C(C)C)c(C)c1 83696480 VGJCPXBTYHBKAP-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB CCCC/C(F)=C/F 104094955 XURFJTRMLLPBOU-WAYWQWQTSA-N 120.142 2.957 0 40 AFAB CCCC(=O)c1cccc(F)c1OC 115689784 GERXCCBNIWQYBJ-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB C[C@H]1CC[C@@H]1CNc1ccncc1 256050182 DBKCYQBASZPIDV-VHSXEESVSA-N 176.263 2.540 0 40 AFAB C[C@H]1CC[C@H]1COc1ccccn1 256050375 DUNODFMDNVVXMG-UWVGGRQHSA-N 177.247 2.507 0 40 AFAB Cc1c2c(nc3ccccc13)O[C@H](C)C2 94753 HPSNIUICAUEOEN-MRVPVSSYSA-N 199.253 2.867 0 40 AFAB biogenic CC(C)C[C@@H](C)NC(=O)OC(C)C 1678727 DUJARRYRCXJKPB-SECBINFHSA-N 187.283 2.556 0 40 AFAB C1CC2CCCC2C1 1709826 AEBWATHAIVJLTA-UHFFFAOYSA-N 110.200 2.587 0 40 AFAB CCCCC(=O)Nc1ccccc1F 4666229 ZICWAPAXFADNMC-UHFFFAOYSA-N 195.237 2.954 0 40 AFAB CCOc1ccc([C@@H](N)C(C)C)cc1 15014408 AGBMLKBCMNVDCZ-LBPRGKRZSA-N 193.290 2.741 0 40 AFAB CCCCCC[C@H](N)CC 36683983 YRJCXPFMFZIXRI-SECBINFHSA-N 143.274 2.694 0 40 AFAB CC1(C)CC(=O)[C@@H](F)C(C)(C)C1 39426528 SZZGHHZYWKBRIY-MRVPVSSYSA-N 172.243 2.740 0 40 AFAB Fc1ccc(OC(F)F)c(F)c1 41201136 WGYLZEWBJOJPFB-UHFFFAOYSA-N 180.100 2.566 0 40 AFAB C1=C[C@@]23CCC[C@H]2C[C@@H]1C3 71785897 LBSCDIMGEJTYKZ-KXUCPTDWSA-N 134.222 2.753 0 40 AFAB Fc1ccc2c(C3CC3)n[nH]c2c1 75883986 AWGAXLGUVMCSQF-UHFFFAOYSA-N 176.194 2.579 0 40 AFAB Cc1ccn(-c2cccc(Cl)c2)n1 143898584 JHXJTQTYOLSNLD-UHFFFAOYSA-N 192.649 2.834 0 40 AFAB Cn1cccc2c3ccccc3nc1-2 6072423 OOMREJOXOCWRAS-UHFFFAOYSA-N 182.226 2.678 0 40 AFAB COc1ccc2ccccc2c1OC 6424583 RHHDMTSHWRREPK-UHFFFAOYSA-N 188.226 2.857 0 40 AFAB CCOC(=O)/C=C\c1ccc(C)cc1 17128818 IMKVSWPEZCELRM-HJWRWDBZSA-N 190.242 2.571 0 40 AFAB CCCC/C=C\CCOC(C)=O 33839645 PHXNWSHRRVPWLO-SREVYHEPSA-N 170.252 2.686 0 40 AFAB CC[C@@](C)(O)c1ccc(F)c(F)c1 55236776 FDQDQHUUDPWTIP-SNVBAGLBSA-N 186.201 2.582 0 40 AFAB CC[C@H]1CNCC[C@H]1c1ccccc1 71790845 HJLMDBFLDGLUCM-WCQYABFASA-N 189.302 2.790 0 40 AFAB OC[C@@H]1CC[C@@H](c2ccccc2)C1 82185043 JQYFKFLYALIOAD-ZYHUDNBSSA-N 176.259 2.563 0 40 AFAB Nc1c(Cl)cc(F)cc1C1CC1 209833401 NKWOAFRELBPCPP-UHFFFAOYSA-N 185.629 2.939 0 40 AFAB O=C1Cc2ccc3ccccc3c21 3847813 JSFBQDCJLYXSRA-UHFFFAOYSA-N 168.195 2.579 0 40 AFAB O=Cc1cccc2sccc12 34202499 WTCQKBKVLYOTFC-UHFFFAOYSA-N 162.213 2.714 0 40 AFAB in-vitro CC[C@H]1C[C@H]2CC[C@@H]1C2 54962159 DEMFSGPWYVAINM-HRDYMLBCSA-N 124.227 2.833 0 40 AFAB Cc1cncc([C@@H]2CCCCN2C)c1 72211354 AZEXXNIQKRGAFL-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB CCC(=O)NCC(C)(C)CC(C)C 89941758 GYCBEHKCLGRYAF-UHFFFAOYSA-N 185.311 2.585 0 40 AFAB CCCc1cccc(CCC)n1 95891363 GVSNZBKVNVRUDM-UHFFFAOYSA-N 163.264 2.987 0 40 AFAB OC[C@@H]1CC[C@H]1Sc1ccccc1 196024798 ZRBNJKPLWOMSFM-GXSJLCMTSA-N 194.299 2.550 0 40 AFAB CCO[C@@H](C)c1ccc(C)c(N)c1 218264601 DKGDCDAQUSVYOV-VIFPVBQESA-N 179.263 2.675 0 40 AFAB Nc1cccc(F)c1SC(F)F 604221496 BUTGVXJIFWCZCR-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB CCOP(=O)(OCC)C(C)C 2560653 PPMDSXRMQXBCJW-UHFFFAOYSA-N 180.184 2.661 0 40 AFAB CN(N=O)[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C 4429293 MSNSSDDNCMTVLF-IQJOONFLSA-N 196.294 2.814 0 40 AFAB c1ccc2c(c1)CNCC21CCCC1 19789206 UODMFNSQKOIWLQ-UHFFFAOYSA-N 187.286 2.602 0 40 AFAB in-vitro CC[C@H](C)CNCc1cccc(F)c1 20473300 MUJPMOBZAGTIFG-JTQLQIEISA-N 195.281 2.961 0 40 AFAB CC[C@H](CC(C)=O)c1ccco1 22113319 FRAVHBFYZBSRBG-SECBINFHSA-N 166.220 2.752 0 40 AFAB CCN(CC)C(=O)c1sccc1C 33023615 WCCSYLFCWPPDNW-UHFFFAOYSA-N 197.303 2.539 0 40 AFAB CCCCCCC(C)(C)C(=O)NC 38251508 PXOGCHGWWUWKPT-UHFFFAOYSA-N 185.311 2.729 0 40 AFAB CC(C)(C)CNCCc1cccs1 41051122 LFSOBRDBWCWZHG-UHFFFAOYSA-N 197.347 2.926 0 40 AFAB Fc1cccc(-c2nccs2)c1 44122431 RIYFYZNASQZJNY-UHFFFAOYSA-N 179.219 2.949 0 40 AFAB CCSc1ncnc2ccsc12 65536746 YHPQHOOHLKJTSX-UHFFFAOYSA-N 196.300 2.803 0 40 AFAB C[C@H]1C[C@@H](C2CCCCC2)CCN1 82874581 FOGCBNIZVNDKET-JQWIXIFHSA-N 181.323 2.955 0 40 AFAB CNc1coc(-c2cccc(F)c2)n1 100284177 IROUYGUGQFRHOT-UHFFFAOYSA-N 192.193 2.522 0 40 AFAB OCc1ccc(-c2ccccc2)s1 1390276 YUNNQFMRPXUNPO-UHFFFAOYSA-N 190.267 2.907 0 40 AFAB OCc1cc2ccc3ccccc3c2[nH]1 1610217 WRFIYSUUZIPHGY-UHFFFAOYSA-N 197.237 2.813 0 40 AFAB NCC[C@H](c1ccccc1)C1CC1 11629568 MWBBHONRMGNKFE-GFCCVEGCSA-N 175.275 2.529 0 40 AFAB ClC1=CC2=CC=N[C@H]2C(Cl)=C1 35269880 BIOUZHQLICNPDQ-MRVPVSSYSA-N 186.041 2.625 0 40 AFAB C[C@H]1C(=O)CC[C@@H]1c1ccccc1 39168444 UXTDNGANGCBAHL-KOLCDFICSA-N 174.243 2.769 0 40 AFAB biogenic CCOC(=N)Cc1ccccc1Cl 39201089 GJRZHSBAHORGNP-UHFFFAOYSA-N 197.665 2.896 0 40 AFAB Oc1cc(Cl)ccc1C(F)F 107267808 WJZACPAGNVMWIL-UHFFFAOYSA-N 178.565 2.983 0 40 AFAB C[Si](C)(C)C(F)=C(F)F 195869217 AFNVSCFNCGXMQC-UHFFFAOYSA-N 154.207 2.941 0 40 AFAB in-vitro Nc1ccc(N2CCCC2)c(Cl)c1 783309 FAJSLXVGFFLZMR-UHFFFAOYSA-N 196.681 2.522 0 40 AFAB in-vitro CC(C)[C@H]1CC[C@H](C)C(=O)C1 1626973 GCRTVIUGJCJVDD-IUCAKERBSA-N 154.253 2.648 0 40 AFAB endogenous,in-man CC(C)(C)CNCC(C)(C)C 5283961 VUXINUDYAQGLKJ-UHFFFAOYSA-N 157.301 2.668 0 40 AFAB in-vitro NCCCCc1ccccc1Cl 11596951 FOMJRFUCKUESEE-UHFFFAOYSA-N 183.682 2.621 0 40 AFAB in-vitro CCCCCC[C@H]1OCCN1CC 31638380 CXAYIKLEVLGDHU-LLVKDONJSA-N 185.311 2.635 0 40 AFAB O=C(O)[C@@H]1CC[C@H]2CCCC[C@H]2C1 71758054 MYVFQFVSXKPBEM-KXUCPTDWSA-N 182.263 2.678 0 40 AFAB in-vitro Cc1cc(CC(=O)O)c(C)cc1Cl 82725148 GYHMYEYXKWXXRL-UHFFFAOYSA-N 198.649 2.584 0 40 AFAB C[C@@H]1C=C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 113330148 VRLWYYZVFNNMET-NZHYYXIDSA-N 146.233 2.631 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1cccc(F)c1C 218695510 UDQLWKHIOAJZIX-MNOVXSKESA-N 192.233 2.827 0 40 AFAB CCC(=O)c1ccc(F)cc1F 403142 UZWOADNMVRRYDE-UHFFFAOYSA-N 170.158 2.558 0 40 AFAB in-vitro CCCC[C@@H](/C=C/C(=O)O)CC 1653250 RTSYTZNKRVDRRT-FLOXNTQESA-N 170.252 2.844 0 40 AFAB Cc1ccc(C)n1CCCOC(C)C 2627799 LJTMSLVQHOODRZ-UHFFFAOYSA-N 195.306 2.920 0 40 AFAB c1csc(NC2=NCCCCC2)n1 3201865 ABGXKJRTTGDSNR-UHFFFAOYSA-N 195.291 2.528 0 40 AFAB Clc1ccc2[nH]ncc2c1Cl 15107607 QEJQOQVDJFLFJJ-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB in-vitro C[C@@H]1CC(C)(C)C[C@@](C)(O)C1 17418145 GIRORVJONOZELH-SCZZXKLOSA-N 156.269 2.584 0 40 AFAB CCC[C@@H]1CCCC(=O)C1 34172255 JTWWWMMYLTUDHS-MRVPVSSYSA-N 140.226 2.546 0 40 AFAB CCCSc1cncc(Cl)n1 37066178 WABWJHYKAAKTDX-UHFFFAOYSA-N 188.683 2.632 0 40 AFAB CCOc1ccc([C@H](C)CCN)cc1 41206459 NGCHRXRYRJSOQQ-SNVBAGLBSA-N 193.290 2.538 0 40 AFAB C=Cc1cc(C)ccc1F 64219823 MSXXSPUEIQYBSR-UHFFFAOYSA-N 136.169 2.777 0 40 AFAB Cc1cc(OCC(C)C)ccc1CO 83224053 FQECUIVYCCZDIP-UHFFFAOYSA-N 194.274 2.522 0 40 AFAB FC1(F)CCN[C@@H](c2ccccc2)C1 107256742 QHPYSSMVDHZFPF-SNVBAGLBSA-N 197.228 2.746 0 40 AFAB CCCNc1cn(C(C)C)nc1C 256054849 YAVLMMZXSFVOOK-UHFFFAOYSA-N 181.283 2.594 0 40 AFAB CCCCC/C=C/CCC(=O)O 2575199 XKZKQTCECFWKBN-VOTSOKGWSA-N 170.252 2.988 0 40 AFAB biogenic,in-vivo CCCCC[C@]1(C)NC(C)(C)CO1 5083113 HLNRSYPKQGPZNK-LLVKDONJSA-N 185.311 2.681 0 40 AFAB CCCCCN[C@@H](C)CCC 5820690 ZHGJYFYOVKKNQY-JTQLQIEISA-N 157.301 2.955 0 40 AFAB CCCCCNc1cnn(CC)c1 35779983 RKYPYRLODWUBGW-UHFFFAOYSA-N 181.283 2.505 0 40 AFAB CC[C@H](C)Oc1ccc(F)cc1N 37715655 SUSLDRZBJFOFBF-ZETCQYMHSA-N 183.226 2.585 0 40 AFAB O=C(O)c1ccc(C2CC2)c(Cl)c1 88126283 AIKOAOBVOSMYGN-UHFFFAOYSA-N 196.633 2.916 0 40 AFAB CN[C@@H](C)Cc1coc2ccccc12 258214038 OXFJYZXSCAARMC-VIFPVBQESA-N 189.258 2.583 0 40 AFAB in-vitro O=CO[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 5189899 NMFWOBQDDWFAAB-HBNTYKKESA-N 182.263 2.518 0 40 AFAB CC(C)Sc1nccn1C1CC1 40049963 MJBPTRLYQXRUDB-UHFFFAOYSA-N 182.292 2.719 0 40 AFAB Cc1ccc(C(=O)C2CCCC2)o1 43609068 VWPOAXFTOOFNBZ-UHFFFAOYSA-N 178.231 2.961 0 40 AFAB in-vitro C[C@@H](O)C1(c2cccc(Cl)c2)CC1 84360669 DIBVFAFUQQOYKY-MRVPVSSYSA-N 196.677 2.752 0 40 AFAB FC(F)(F)c1cncc2[nH]ccc12 89212901 SWYGYNZPZYNEEA-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB C[C@@H]1CC[C@@H]1COc1cccc(N)c1 252509954 YZCLDGSDGRPMEU-NXEZZACHSA-N 191.274 2.694 0 40 AFAB CCn1cc(NCCC(C)C)c(C)n1 256054653 XEZTTZBJSPENQA-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CCOC1=NC(C)=CC(C)=C[C@H]1C 1721922 IGBQRYMCABNCMM-SECBINFHSA-N 179.263 2.921 0 40 AFAB CC(C)(N)Cc1cccc(Cl)c1 5357263 GJVWUURQKKBCFN-UHFFFAOYSA-N 183.682 2.620 0 40 AFAB Cc1ccc([C@@H](N)C(C)C)cc1C 32007041 VMCHDFJAGYVXSO-LBPRGKRZSA-N 177.291 2.959 0 40 AFAB CC(C)[C@@H]1NCCc2sccc21 41201835 OENBULSQOKUKMS-JTQLQIEISA-N 181.304 2.591 0 40 AFAB Cc1cc(Cl)c2ccncc2n1 91691623 BTWUWVSDZFRDGY-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCCC(=O)c1ccc(F)cc1OC 95729433 KWRWGYBGPHIJIS-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB C=C(Cl)[Si](C)(C)C 196604829 HKNDIZYYLUOIMR-UHFFFAOYSA-N 134.682 2.616 0 40 AFAB O=Cc1cc(Cl)c2ccccc2n1 1526735 VEUNQOHTJJSSNA-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB CCCCc1ccccc1O 1690126 GJYCVCVHRSWLNY-UHFFFAOYSA-N 150.221 2.735 0 40 AFAB CCSCc1ccco1 2389918 WGQJSONNMGREEA-UHFFFAOYSA-N 142.223 2.533 0 40 AFAB endogenous,in-man O[C@@]1(c2ccccc2)C[C@H]2CC[C@@H]1C2 4776052 UDDFVZBWCXTBMR-CYZMBNFOSA-N 188.270 2.694 0 40 AFAB CCCCCNC(=O)C1CCCCC1 6042289 XVBMQTQKKDDCSS-UHFFFAOYSA-N 197.322 2.873 0 40 AFAB C/C(=C\C(=O)O)c1ccccc1Cl 20259917 MPYCDNZCWADMHD-VOTSOKGWSA-N 196.633 2.828 0 40 AFAB in-vitro Fc1ccc(C=C2CCNCC2)cc1 34560400 VRXMRTHXSVWNQC-UHFFFAOYSA-N 191.249 2.593 0 40 AFAB Cc1ccc(C(F)(F)F)c(O)c1 34768513 JSWFHRPIEPGOOV-UHFFFAOYSA-N 176.137 2.719 0 40 AFAB in-vitro Cc1ccc2c(O)cccc2c1 39060184 SCABGIMUFLBRMU-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB Nc1cccc2ccc(Cl)c(N)c12 54967512 YKBRCKZECVNRRY-UHFFFAOYSA-N 192.649 2.658 0 40 AFAB CC(C)(C)COc1ccc(N)cc1F 67800837 SSTLRVJCCSYMRL-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB N[C@@H]1CC[C@@H]1c1ccccc1Cl 68575791 LHHIHKIVABTZCO-PSASIEDQSA-N 181.666 2.545 0 40 AFAB in-vitro C[C@@]1(c2ccccc2Cl)C[C@@H]1CO 70453411 HYFGZXTUVRTALA-LDYMZIIASA-N 196.677 2.610 0 40 AFAB Fc1ccc(-c2cccs2)cn1 79062102 ANWJEFDJHKCJNW-UHFFFAOYSA-N 179.219 2.949 0 40 AFAB CC1(C)c2ccccc2C(C)(C)C1O 96171784 KFPVGYQEDPGWBS-UHFFFAOYSA-N 190.286 2.616 0 40 AFAB CCO[C@@H](C)c1ccccc1 1555294 MVTKJCAAJPVUHJ-VIFPVBQESA-N 150.221 2.784 0 40 AFAB CC[C@@]1(O)c2ccccc2CC[C@H]1C 4683444 XNOVQRDWWZNITD-MFKMUULPSA-N 190.286 2.867 0 40 AFAB Cc1ccc(C)c(CC[C@@H](C)N)c1 11631307 SNYGPUXJAOGZOC-LLVKDONJSA-N 177.291 2.583 0 40 AFAB CCNC[C@@H](CC)c1ccccc1 36923795 CKDGQUSKFUAVSS-LLVKDONJSA-N 177.291 2.790 0 40 AFAB in-vitro Cc1cccc2ncc(Cl)nc12 39121603 RPRFQQQHIBASPC-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCc1ccc(C[C@H](O)CC)cc1 49962444 GHTNPHWXPOFFAT-GFCCVEGCSA-N 178.275 2.562 0 40 AFAB Cc1ccc2c(Cl)ncnc2c1C 98180997 FVBAQPQQUYXQAW-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB C/C=C/[C@H]1OC[C@H](c2ccccc2)O1 4804262 LSKYREUSLGULTE-UNAJDXHTSA-N 190.242 2.677 0 40 AFAB CC(C)=CC[C@@H]1CCCC1=O 5158845 NKESYZVOSBUNKQ-VIFPVBQESA-N 152.237 2.712 0 40 AFAB Cc1ccc(C)c(C(C)(C)O)c1 39641646 DEOQFBJHOCHJQK-UHFFFAOYSA-N 164.248 2.531 0 40 AFAB CC/C=C/C/C=C/CCCO 51943867 NKODDQZVUPANMP-FZWLCVONSA-N 154.253 2.671 0 40 AFAB Clc1cccc([C@@H]2NCCS2)c1 53993668 VLJRCRMLQIRLLA-SECBINFHSA-N 199.706 2.675 0 40 AFAB in-vitro C(CNCC1CCC1)CC1CCC1 96528532 AGOPVPQTQPRNBR-UHFFFAOYSA-N 181.323 2.956 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)[C@@](C)(O)C2 100302414 LFYXNXGVLGKVCJ-MIMYLULJSA-N 168.280 2.584 0 40 AFAB endogenous,in-man C[Si](C)(C)Cc1ccncc1 195815771 VTNALOGYGCLIGB-UHFFFAOYSA-N 165.312 2.502 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2C(C(C)C)=N1 223708488 XNXHTEUOPJMJJL-SECBINFHSA-N 190.290 2.795 0 40 AFAB C[C@H]1CCCN(c2ccccc2O)C1 164283 JOVKPTWSFHQPKT-JTQLQIEISA-N 191.274 2.629 0 40 AFAB in-vitro CC1=CCC2(COC(C)OC2)[C@H](C)C1 238613 IDESPEIRNJTAMU-VOMCLLRMSA-N 196.290 2.742 0 40 AFAB biogenic Cc1ccc(C(=O)OCC(C)C)cc1 4430200 IELVQABKIBOBRG-UHFFFAOYSA-N 192.258 2.808 0 40 AFAB Cc1sc(C)c(C)c1C 6068879 IYULAUPEFMQEKK-UHFFFAOYSA-N 140.251 2.982 0 40 AFAB CCCN(CCC)c1ccccc1N 21963705 UVOHBMGLRDCKFY-UHFFFAOYSA-N 192.306 2.895 0 40 AFAB c1ccc(NNC2CCCCC2)cc1 22007637 UUHXCOGOBLTVJX-UHFFFAOYSA-N 190.290 2.936 0 40 AFAB c1ccc2c(NC3CC3)ccnc2c1 41720220 WKENHBOTEXFXNP-UHFFFAOYSA-N 184.242 2.809 0 40 AFAB CCN1CCC[C@H]1c1ccc(C)nc1 72211231 XLIYSBRASVBQFS-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB CC(C)c1ccc(C(=O)O)c(F)c1 82667875 FUKJKOYSMFXNRZ-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB CCc1cccc(C2CCNCC2)c1 86492571 WTAVYOSGASBTEM-UHFFFAOYSA-N 189.302 2.716 0 40 AFAB CC[C@H](C)OCc1ccc(C=O)cc1 95738651 IPMDNVQZVIYOQS-JTQLQIEISA-N 192.258 2.814 0 40 AFAB C1=C[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2CSC[C@@H]12 101045781 ZTXBUXQLGMIXBD-URIQBSJHSA-N 190.311 2.584 0 40 AFAB C[C@@H]1CC[C@H]1CNc1ccccn1 256052909 PDBZFXVVPQGUEY-ZJUUUORDSA-N 176.263 2.540 0 40 AFAB COc1ccc(F)cc1C1CC1 1250032565 TZDWROFXKCYZSI-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB FC1(F)Oc2ccc(C3CC3)cc2O1 1250032897 MULRCSHSGFGADL-UHFFFAOYSA-N 198.168 2.886 0 40 AFAB CCCC[C@@H](CC)[C@H](O)CC(C)=O 1687113 KLFOGTXGKVUOOT-GHMZBOCLSA-N 186.295 2.543 0 40 AFAB CCCCN[C@@H]1CCCC[C@@H]1C 19906931 XUUVYGVYVQRMAD-WDEREUQCSA-N 169.312 2.955 0 40 AFAB Cc1ccccc1[C@H]1CCC(=O)C1 32006742 BXCHHGSLVCJENB-JTQLQIEISA-N 174.243 2.832 0 40 AFAB CCCC(=O)[C@@H]1C[C@@H](CC)CCC1=O 43651601 QSWURCLHZPKNOK-UWVGGRQHSA-N 196.290 2.751 0 40 AFAB Oc1ccc(Cl)c2[nH]ccc12 44184822 DKGLLKSEKJTDBK-UHFFFAOYSA-N 167.595 2.527 0 40 AFAB Fc1ccc([C@H]2CO2)c(Cl)c1 70602624 RRNNXISDFYSCIH-MRVPVSSYSA-N 172.586 2.550 0 40 AFAB in-vitro C[C@H]1Nc2ccccc2S[C@@H]1C 72314258 RFRWCQZPTDJSPQ-HTQZYQBOSA-N 179.288 2.981 0 40 AFAB in-vitro Cc1ccc(Cc2ccc(C=O)[nH]2)cc1 75425720 RDWZZSUMOMCQDV-UHFFFAOYSA-N 199.253 2.726 0 40 AFAB CCc1c(F)ccc(O)c1Cl 91690320 NRDGXUCHWCZKTE-UHFFFAOYSA-N 174.602 2.747 0 40 AFAB CC[C@@H]1CC[C@@H](CC)C1OC(C)=O 1758471 IJPBRBVDYZFVMV-NXEZZACHSA-N 184.279 2.764 0 40 AFAB Cc1cccc2c1C(=O)CCC2 6071773 ACEWUDFEONXYQH-UHFFFAOYSA-N 160.216 2.514 0 40 AFAB CC(C)c1ccn(-c2ccccc2)n1 26897201 LTLVUAZMPSYECQ-UHFFFAOYSA-N 186.258 2.996 0 40 AFAB CC[C@@]1(C)N=C(C)[C@@H](C)S1 31343061 CUKBJUCZKNWFOP-SFYZADRCSA-N 157.282 2.709 0 40 AFAB CC(C)(C)NCc1cccc(F)c1F 35222797 WYLHEDMCEYYMOY-UHFFFAOYSA-N 199.244 2.853 0 40 AFAB COc1ccc(C2=NCCCC2)cc1 72221508 ITSMSSWWOZTYJV-UHFFFAOYSA-N 189.258 2.668 0 40 AFAB CCC(=O)c1ccc(Cl)c(OC)c1 83141992 PNRKIECTQWBVHL-UHFFFAOYSA-N 198.649 2.941 0 40 AFAB Oc1ccc(-c2cscn2)cc1F 85389649 YVCOYZFLAVPLLH-UHFFFAOYSA-N 195.218 2.655 0 40 AFAB C[C@H]1CNCC[C@H]1C1CCCCC1 86192320 ZNCUZJXQUAQYMK-CMPLNLGQSA-N 181.323 2.812 0 40 AFAB C[C@H]1C=CN(C(=O)OC(C)(C)C)CC1 95634883 KTUITLXLOCRTDS-VIFPVBQESA-N 197.278 2.777 0 40 AFAB in-vitro CC1=CC[C@@H]2C[C@@H]1C2(C)C 100024169 GRWFGVWFFZKLTI-BDAKNGLRSA-N 136.238 2.999 0 40 AFAB endogenous,in-man CCCCc1ccc(C=O)n1CC 226026420 LEFQMZBMSPTOQS-UHFFFAOYSA-N 179.263 2.663 0 40 AFAB CC1(C(=O)Nc2ccc(F)cc2)CC1 52947 LUAKSDDPYDBYBG-UHFFFAOYSA-N 193.221 2.564 0 40 AFAB CCNc1cccc(Cl)c1F 20360402 YDWJIUVHZLUGEX-UHFFFAOYSA-N 173.618 2.911 0 40 AFAB CCO[C@@H](CC)c1cccc(N)c1 72210078 XXJWAQITMXMRNM-NSHDSACASA-N 179.263 2.756 0 40 AFAB CC(=O)c1cc(F)ccc1C(F)F 95631345 KWHXTYAUYFWHIK-UHFFFAOYSA-N 188.148 2.966 0 40 AFAB c1ccc(CCOc2ccccn2)cc1 97139624 NHTPZQNOKWDYQN-UHFFFAOYSA-N 199.253 2.703 0 40 AFAB CCCN[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101569266 SCTWEZAIVUKRDW-NOOOWODRSA-N 181.323 2.811 0 40 AFAB C[C@@H](N)c1cccc(C(F)F)c1 104527963 FJDSZADRDSXBSE-ZCFIWIBFSA-N 171.190 2.644 0 40 AFAB C[C@@H]1C=C[C@H](C)[C@@H](C)C1 114446398 GLAJVFVWRKTVLL-VGMNWLOBSA-N 124.227 2.855 0 40 AFAB Cc1c(N)ccc2ccccc12 1564650 FFJWPGGBISIFHI-UHFFFAOYSA-N 157.216 2.730 0 40 AFAB CCOC(OCC)c1ccsc1 2244221 VHXDNUQYRTTWTH-UHFFFAOYSA-N 186.276 2.820 0 40 AFAB CC[C@H](Sc1ccccc1)C(=O)O 8729628 GTMBPAXUQQLAGD-VIFPVBQESA-N 196.271 2.642 0 40 AFAB in-vitro CC(C)c1ccc([C@H]2C[C@@H]2N)cc1 32006840 NPJVJYLURDCJGT-NEPJUHHUSA-N 175.275 2.625 0 40 AFAB CC/C=C/[C@@H](O)c1ccccc1 39038363 JQAUORVLLIMIJX-DKSFEKEHSA-N 162.232 2.686 0 40 AFAB C1CCC(C[C@@H]2CCNC2)CC1 42784181 DFAPGTCUGVCLLS-NSHDSACASA-N 167.296 2.566 0 40 AFAB CC[C@@H](N)[C@H]1C=CCc2ccccc21 85345185 JBSTWEXKDRCOHB-QWHCGFSZSA-N 187.286 2.620 0 40 AFAB O=C(c1ccccc1)c1ccc[cH-]1 100167798 CLAOQNJPIDRBPH-UHFFFAOYSA-N 169.203 2.637 0 40 AFAB CC1(C)CC(=O)O[C@H]1c1ccccc1 238182017 OZKRNTDMXPOOGO-NSHDSACASA-N 190.242 2.701 0 40 AFAB Cc1cncc(-c2csc(N)c2)c1 256053768 STLWOBRSAYQWHM-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Cc1cccc2nc(O)cc(C)c12 1772490912 WPXFDOAETKNZBF-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB CC/C(C)=C/C(C)C 2528269 VFCHHMABGOYOQI-SOFGYWHQSA-N 112.216 2.999 0 40 AFAB Cc1ccc([C@H](N)C2CC2)c(C)c1 3739122 MTHDHHKEPLZOAB-GFCCVEGCSA-N 175.275 2.713 0 40 AFAB CCCNCCCc1ccccc1 20056544 DYERXDHKGZKVGS-UHFFFAOYSA-N 177.291 2.619 0 40 AFAB CCCCc1c(C)c[nH]c1C 26892221 HIHDRBDUKQYXIB-UHFFFAOYSA-N 151.253 2.974 0 40 AFAB Clc1ccc2nc(Cl)cn2c1 36420208 UFTQWRHXALXHMM-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB in-vitro CC[C@@](C)(O)c1ccc(C)c(F)c1 86336351 OHZIGJFYCADMIG-LLVKDONJSA-N 182.238 2.752 0 40 AFAB CC(C)(C)[C@@H](N)c1ccc(Cl)o1 145695665 QACMLJJMVUNNNL-QMMMGPOBSA-N 187.670 2.979 0 40 AFAB C[C@@H]1C[C@H](c2ccccc2)O[C@H](C)O1 507367 UHICLWNLEIHLGS-CKYFFXLPSA-N 192.258 2.899 0 40 AFAB CCc1ccc(CC)c(OC)c1 1723263 MMVDJBQIKWNFDZ-UHFFFAOYSA-N 164.248 2.820 0 40 AFAB Cc1ccc(C(C)C)nc1 1733937 VXTGRTCJPGCZEY-UHFFFAOYSA-N 135.210 2.513 0 40 AFAB CCCN[C@H](C)c1ccccc1OC 19513592 QTUOYYFCEHNZOD-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB in-vitro NCC1(c2cccs2)CCCC1 20216503 MDNIELHLGOAGCL-UHFFFAOYSA-N 181.304 2.519 0 40 AFAB in-vitro CCC(=O)CC(=O)C1CCCCC1 26545023 BXPLVRDZCIJGLU-UHFFFAOYSA-N 182.263 2.505 0 40 AFAB O[C@H]1CCCC[C@@H]1OC1CCCCC1 33605755 GBQDQIHYVCMANU-RYUDHWBXSA-N 198.306 2.639 0 40 AFAB CC(C)c1cccc([C@@H](C)O)c1 34091809 FZQGJOUJOQNIST-SECBINFHSA-N 164.248 2.863 0 40 AFAB C=Cc1ccc(Cl)c(C(=O)OC)c1 39117585 LNEHUMFLJTYIRD-UHFFFAOYSA-N 196.633 2.770 0 40 AFAB C1C[C@@H]2C[C@H]2CC[C@H]2C[C@H]12 71785304 QFNRBEUEKKYIGV-YNFQOJQRSA-N 136.238 2.833 0 40 AFAB Cc1cc2cccnc2nc1Cl 95830955 VHPDSIDZIGXNFM-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB C1=C[C@H]2CCCC[C@H]2C=C1 95890279 YFCFOZJMGWBVFX-AOOOYVTPSA-N 134.222 2.919 0 40 AFAB COC1=C(C)[C@@H]2C=C/C=C/[C@H]1C=C2 104281272 GHZAVHRTGLEASP-CVAZETJLSA-N 174.243 2.835 0 40 AFAB Cc1csc2c(C(=O)O)cccc12 107135694 MPSPLAKDFUKULK-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB Fc1cccc(C(F)F)c1F 112731866 RXIRBTBXFQZZLE-UHFFFAOYSA-N 164.101 2.902 0 40 AFAB CCCCNc1cnn(CCC)c1 256054896 YFYNJBWNMZPNIW-UHFFFAOYSA-N 181.283 2.505 0 40 AFAB Cc1ccc2c(C)cc(=O)oc2c1C 485696 SQUBBLKWEKHJLJ-UHFFFAOYSA-N 188.226 2.718 0 40 AFAB Cc1ccccc1[C@@H](O)C(F)(F)F 8324322 SXMWJABIUDHACE-MRVPVSSYSA-N 190.164 2.591 0 40 AFAB in-vitro CC[C@H]1CC[C@@H](CC)C1OC(C)=O 17147892 IJPBRBVDYZFVMV-ZACCUICWSA-N 184.279 2.764 0 40 AFAB CCc1ccc2[nH]cc(C=O)c2c1 35635694 LXKOWVABTZEEJT-UHFFFAOYSA-N 173.215 2.543 0 40 AFAB CCOC(=N)c1cccc(Cl)c1 37928016 OPYSSPVJNQBDQR-UHFFFAOYSA-N 183.638 2.702 0 40 AFAB C[C@H](CN)c1ccc(F)c(Cl)c1 41664038 GOMIJMOWCASBPD-ZCFIWIBFSA-N 187.645 2.541 0 40 AFAB N[C@H](CC1CCC1)c1ccccc1 83841016 NONUKKBEZAIXNH-GFCCVEGCSA-N 175.275 2.877 0 40 AFAB in-vitro Cc1cc(C=O)cnc1-c1ccccc1 90413733 YRUOVBVLQILEIK-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB Nc1cc(-c2cocn2)ccc1Cl 91364251 JQHUMIQVBWOTJK-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB C/C=C(\F)CN(C(C)C)C(C)C 95611793 UREPQMPSMXEYOB-POHAHGRESA-N 173.275 2.979 0 40 AFAB O[C@H]1CCCNc2ccc(Cl)cc21 199966912 LRWLHLZOYPURQQ-JTQLQIEISA-N 197.665 2.579 0 40 AFAB Nc1ccc(F)c([C@H]2CC2(F)F)c1 1504244761 FSXHASVLAHGZSZ-SSDOTTSWSA-N 187.164 2.531 0 40 AFAB c1cc2cnc3ccsc3c2cn1 481000 NKBQKUDYRMOAKU-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB in-vitro CCCCCCOC(=O)N1CCCC1 1575351 QBBAYHAWCWATTG-UHFFFAOYSA-N 199.294 2.799 0 40 AFAB Cc1ccc(C)c2c1CCC[C@@H]2O 3843425 YTWYQUANGMDUBK-NSHDSACASA-N 176.259 2.673 0 40 AFAB Cc1cc(C)c2c(c1O)C(=O)C[C@H]2C 20283982 YVJNWUQZZCVEOX-SSDOTTSWSA-N 190.242 2.699 0 40 AFAB c1cc(CCc2ccsc2)ccn1 34412465 BHKAZKSTQNKAPF-UHFFFAOYSA-N 189.283 2.928 0 40 AFAB CN[C@@H]1CCCC[C@@H]1c1ccccc1 37414294 MEBMVSVBSGKFAK-CHWSQXEVSA-N 189.302 2.932 0 40 AFAB Cc1cc(Oc2ccccc2)ncn1 39267913 SDQMONCEWNLINK-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB CC(C)C(=O)Cc1cc(F)cc(F)c1 49348187 BBXVNPRZOAECMC-UHFFFAOYSA-N 198.212 2.732 0 40 AFAB O=Cc1cc2c(Cl)cccc2o1 82396255 WWNHBGGOHXDDDC-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB CCN(CC)[C@H]1[C@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106587016 WSNIIOHKULYGRI-FPYNETTCSA-N 193.334 2.763 0 40 AFAB Oc1cccc2c1O[C@H]1CCCC[C@@H]21 1857793930 XOWRAZMTMKWPJG-KWQFWETISA-N 190.242 2.811 0 40 AFAB CC[C@@H](C)NC(=O)c1cccc(C)c1 383488 JQFCKFDTTYHZKH-SNVBAGLBSA-N 191.274 2.523 0 40 AFAB Cc1nc2ccc(-n3cccc3)cc2o1 4051043 WVHWNDLCEIRTOW-UHFFFAOYSA-N 198.225 2.927 0 40 AFAB CCCC[C@@H](CC)C(=O)CC(C)=O 4352995 LOZUOAXDIFHKSF-SNVBAGLBSA-N 184.279 2.751 0 40 AFAB Cc1ccc(CNc2ccccn2)o1 19772593 MFPJKUONIRPUFH-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB CCCOc1ccc([C@@H](C)NC)cc1 22143883 OTBGTHWNBVWGHB-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB C[C@H](c1ccccc1)N1CCCC1 33868501 UWBGXRMEQVITBS-LLVKDONJSA-N 175.275 2.843 0 40 AFAB CCCc1ccc2c(c1)CCN2 37116730 YKJZILGFXRKGLZ-UHFFFAOYSA-N 161.248 2.607 0 40 AFAB Cc1ccc2sc(S)nc2c1 38482145 ILDUPWKUQLPLKK-UHFFFAOYSA-N 181.285 2.893 0 40 AFAB in-vitro CCCCCN[C@H]1CCCSC1 61570693 SPZMDEZHSCZNPA-JTQLQIEISA-N 187.352 2.662 0 40 AFAB NC1([C@@H]2CCCc3ccccc32)CC1 63158562 FRLJGCKMOHNNEX-GFCCVEGCSA-N 187.286 2.598 0 40 AFAB CC[C@@]1(Cc2ccccc2)CCCN1 85699480 DDZOXKHVZSVUPH-ZDUSSCGKSA-N 189.302 2.761 0 40 AFAB Fc1cc(F)cc(OC(F)(F)F)c1 95215732 LDNQHCRDKTWUGG-UHFFFAOYSA-N 198.090 2.863 0 40 AFAB in-vitro Oc1cc(Cl)c(O)c2ccccc12 100253384 PIYNJSHPUFMGLC-UHFFFAOYSA-N 194.617 2.904 0 40 AFAB CCC1=CCC=CC1 1674843 PUQJLFYISQDJKP-UHFFFAOYSA-N 108.184 2.673 0 40 AFAB CC1[C@H](C)CC[C@H]1C 2034540 VCWNHOPGKQCXIQ-RNFRBKRXSA-N 112.216 2.689 0 40 AFAB C[C@@H](NC1CC1)c1cccs1 22215218 NZOXXJHVENQDIA-SSDOTTSWSA-N 167.277 2.561 0 40 AFAB CNc1cc(F)ccc1Cl 36533393 LWKUFNOBVNIWMB-UHFFFAOYSA-N 159.591 2.521 0 40 AFAB c1csc(CNc2ccncc2)c1 36667102 SOZDTZAUTVAQTQ-UHFFFAOYSA-N 190.271 2.755 0 40 AFAB Nc1nc([C@H]2C[C@H]3CC[C@H]2C3)cs1 102179580 VBZLFXXQNYUVQX-FXQIFTODSA-N 194.303 2.629 0 40 AFAB in-vitro CCN(CC)[C@@H]1[C@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106587014 WSNIIOHKULYGRI-OBPIAQAESA-N 193.334 2.763 0 40 AFAB CCOc1cc(C)cc(F)c1 113413596 YAAPQQMHSIRWGR-UHFFFAOYSA-N 154.184 2.533 0 40 AFAB CCCCN(C=S)CCCC 1603669 CAFIJTOSFTXYRS-UHFFFAOYSA-N 173.325 2.846 0 40 AFAB CC(=O)CCCC(=O)c1ccccc1 1675698 SKIYUUSLSVEHAQ-UHFFFAOYSA-N 190.242 2.629 0 40 AFAB F/C(Cl)=C(\F)C(F)(F)F 64370177 NJLPMHLSZDVUMV-UPHRSURJSA-N 166.476 2.896 0 40 AFAB Cc1ccc(OCC(C)C)c(CO)c1 71409801 PJABVYLDPXCLFU-UHFFFAOYSA-N 194.274 2.522 0 40 AFAB C=CC1=C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 71786013 QRRSVXFRVNKQIF-YFKTTZPYSA-N 156.228 2.717 0 40 AFAB CC(=O)c1coc2c(F)cccc12 82870116 WPAFVNKDGVROBG-UHFFFAOYSA-N 178.162 2.775 0 40 AFAB CC(C)CC(=O)c1ccco1 1641351 XEYCEFYUOIQHTG-UHFFFAOYSA-N 152.193 2.508 0 40 AFAB CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2 5166553 JUWUWIGZUVEFQB-JBLDHEPKSA-N 196.290 2.764 0 40 AFAB CC[C@H](C)c1ccc(CCO)cc1 5599318 CIEGAWJENFWOMZ-JTQLQIEISA-N 178.275 2.735 0 40 AFAB Cc1cc2c(cc1C)NC[C@@H](C)C2 11633177 PSWZPBYOZIVARA-QMMMGPOBSA-N 175.275 2.908 0 40 AFAB CC1(C)CCC(=O)c2cc(N)ccc21 34560604 ZQBKNKXDKJMXIR-UHFFFAOYSA-N 189.258 2.523 0 40 AFAB c1ccc2c(-c3ccn[nH]3)ccnc2c1 72207329 YYWYRUQYECSEFI-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB NCc1cccc(-c2ccc(O)cc2)c1 90608881 AMPBOCAQBJUJBP-UHFFFAOYSA-N 199.253 2.518 0 40 AFAB CC[C@@H](C)OCc1ccc(C=O)cc1 95738649 IPMDNVQZVIYOQS-SNVBAGLBSA-N 192.258 2.814 0 40 AFAB CCCCN(C#N)c1ccccc1 1678055 SMPBBSKNRFYRRN-UHFFFAOYSA-N 174.247 2.774 0 40 AFAB CC[C@H](C(=O)O)C1CCCCC1 2036274 RPXFDOOFVNTCQA-VIFPVBQESA-N 170.252 2.678 0 40 AFAB CCc1cccc2c(N)cc(C)nc12 32099443 ULGBQMQLJUEBRY-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB Cc1ccc(-c2cccc(C)n2)nc1 45028428 UZQWGNYSJZOTNB-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB CCCNCCC[C@@H](CCC)OC 85396424 JYGRRDVSHFGHRD-LLVKDONJSA-N 187.327 2.581 0 40 AFAB Cc1ccc(CC2CC(CO)C2)cc1 96511770 SBBLIJKXTNCSKC-UHFFFAOYSA-N 190.286 2.556 0 40 AFAB CC[C@H](C)C(=O)Nc1ccccc1 480596 YQRDADVUUPKUBC-VIFPVBQESA-N 177.247 2.671 0 40 AFAB COC(C)(C)CCC[C@@H](C)[C@@H](C)O 3181011 ZJVRYPHKSDHLTC-NXEZZACHSA-N 188.311 2.599 0 40 AFAB CC(=O)Oc1csc2ccccc12 5166956 IFMOFXZTHWSMEA-UHFFFAOYSA-N 192.239 2.827 0 40 AFAB CC(C)C1CCC(C)(O)CC1 5440503 CMLYGGFIXXLYQT-UHFFFAOYSA-N 156.269 2.584 0 40 AFAB endogenous,in-man CCc1ccc(C2=CCNCC2)cc1 19811421 ZQNRDVQYZGESMB-UHFFFAOYSA-N 187.286 2.626 0 40 AFAB in-vitro CCCCNCc1cc(C)n(C)c1C 52789546 KTMJDYCXZVFWOA-UHFFFAOYSA-N 194.322 2.532 0 40 AFAB CC1(C)CCOc2ccc(C=O)cc21 66054811 LSCGMDNTBSLEER-UHFFFAOYSA-N 190.242 2.559 0 40 AFAB CC(=O)c1ccoc1C(F)(F)F 72220782 VLKPZCDJENDIRK-UHFFFAOYSA-N 178.109 2.501 0 40 AFAB CC(=O)c1cc(Cl)c(C)s1 80068271 UUKKDSXRSWZSIM-UHFFFAOYSA-N 174.652 2.913 0 40 AFAB O=C(c1ccc(Cl)s1)C(F)F 156620587 MJAQNLJQRRRZIZ-UHFFFAOYSA-N 196.605 2.849 0 40 AFAB O=C1CCCc2nc(C(F)F)ccc21 242495154 FXDSPSYSLOLMQB-UHFFFAOYSA-N 197.184 2.538 0 40 AFAB O=Cc1cc2ccccc2[nH]c1=S 6198021 QGNIZTZEZZJHEK-UHFFFAOYSA-N 189.239 2.710 0 40 AFAB O=C(c1cnc2ccccc2c1)C1CC1 12338649 KECKWKUTFLTVIP-UHFFFAOYSA-N 197.237 2.828 0 40 AFAB CC[C@@H](C)Nc1cccc(Cl)n1 42783878 CLYXFGBWTVTEKK-SSDOTTSWSA-N 184.670 2.945 0 40 AFAB O=C(c1cccc(F)c1F)C1CCC1 84359037 PZSFXMRYMPNCIL-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB CC[C@H](C)c1cc(C=O)ccc1O 88120909 PBPPYZNPSMSITC-QMMMGPOBSA-N 178.231 2.718 0 40 AFAB COC1=C(C)[C@H]2C=C/C=C/[C@@H]1C=C2 104281277 GHZAVHRTGLEASP-BFSOXJCFSA-N 174.243 2.835 0 40 AFAB CC(C)(C)c1nc2ccccc2[nH]1 144226 ZQWHWRQRGKZTSE-UHFFFAOYSA-N 174.247 2.860 0 40 AFAB in-vitro Cc1cc(C)c2cccc(O)c2n1 16697846 UXFZNPGAWHMSRK-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB CC(C)C1(C)CCC(N)CC1 575422019 FENMDVXLTZUJDS-UHFFFAOYSA-N 155.285 2.550 0 40 AFAB CC(C)n1cccc(C=O)c1=S 332213 LNYFKUYQBQFYKS-UHFFFAOYSA-N 181.260 2.611 0 40 AFAB O=Cc1csc(Cl)c1Cl 334007 JTXSCOQHYKKFMH-UHFFFAOYSA-N 181.043 2.867 0 40 AFAB in-vitro C[C@H]1CC[C@H](C)N1c1ccccc1N 8703826 OHABGCYIWHNTLE-UWVGGRQHSA-N 190.290 2.646 0 40 AFAB CC(C)[C@H](N)c1ccc(F)cc1F 19968925 LGCSZOFAQLXAQA-JTQLQIEISA-N 185.217 2.621 0 40 AFAB Cc1ccccc1SCC(C)(C)O 37697360 QRDXDGQIIPFHHA-UHFFFAOYSA-N 196.315 2.858 0 40 AFAB CCOC(=O)c1c(C)cccc1Cl 44200977 DUKSBWBJTZVOPF-UHFFFAOYSA-N 198.649 2.825 0 40 AFAB in-vitro CCOc1ccc([C@](C)(O)CC)cc1 55191820 GEWUVBCWIFXDOW-GFCCVEGCSA-N 194.274 2.703 0 40 AFAB Cc1cc(C)c2c(c1C)CC2 68568753 CUTRWNAHISWUOI-UHFFFAOYSA-N 146.233 2.710 0 40 AFAB O=Cc1cn(C(F)F)c2ccccc12 70735372 DUXMZRFDEWARBJ-UHFFFAOYSA-N 195.168 2.849 0 40 AFAB CN1CCC[C@@H]1c1ccsc1 72221673 LBNIHSARRLUJSE-SECBINFHSA-N 167.277 2.515 0 40 AFAB COC(=O)[C@]12CC[C@@H](C1)C(C)(C)[C@@H]2C 108359228 DUGPNQRNWSMZIA-HOTUBEGUSA-N 196.290 2.622 0 40 AFAB CO[C@H](C)[C@H]1C[C@H]1c1ccccc1 575423246 LMPIWOXSYAQBDD-JLLWLGSASA-N 176.259 2.825 0 40 AFAB Nc1nc(C=C(Cl)Cl)cs1 116054 FSJBCVLGZJGWQO-UHFFFAOYSA-N 195.074 2.501 0 40 AFAB C1=C[C@H]2CC[C@@H]1N(c1ccccc1)O2 384067 SWADYRHRRIXQKS-NEPJUHHUSA-N 187.242 2.525 0 40 AFAB C[C@H]1C=Cc2ccccc21 2011673 LRTOHSLOFCWHRF-QMMMGPOBSA-N 130.190 2.817 0 40 AFAB Cc1cc(C)cc(C(=O)C2CC2)c1 2514279 LFFWDNXVIRVMPW-UHFFFAOYSA-N 174.243 2.896 0 40 AFAB C[C@H](Nc1ccccn1)c1ccco1 3885554 USNHDBZHLJXKIW-VIFPVBQESA-N 188.230 2.848 0 40 AFAB in-vitro Cc1ccc(S/C=C\C(=O)O)cc1 17158210 VKDXMULQZDVYFG-SREVYHEPSA-N 194.255 2.685 0 40 AFAB Cc1ccc([C@@](C)(O)C(C)C)cc1 37379218 ZDTNWMLYMPDPRI-LBPRGKRZSA-N 178.275 2.859 0 40 AFAB CC(C)CC[C@H](N)C(C)(C)C 37479342 LJFPUSMWZPOXSC-VIFPVBQESA-N 157.301 2.796 0 40 AFAB in-vitro Oc1cccc(Oc2nccs2)c1 37674653 ZPFLNBQPKNZVGY-UHFFFAOYSA-N 193.227 2.641 0 40 AFAB in-vitro C[C@H](O)[C@H]1C[C@@H]1c1cccc(Cl)c1 62713952 PUYAOPRTMYNHAD-WHGOUJPWSA-N 196.677 2.824 0 40 AFAB CCc1ccc2nc(N)cc(C)c2c1 72206412 XSZZEHFNQBBMHV-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB Cc1c[nH]c2c(Cl)nccc12 96379305 BBERHDJCTFDXOI-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB Cc1cc(C2CC2)ccc1C#N 223528408 QKQBDVAFHRVNLI-UHFFFAOYSA-N 157.216 2.744 0 40 AFAB Cc1cc(NCc2ccccc2)no1 76908 QIADPPGBUPWURC-UHFFFAOYSA-N 188.230 2.595 0 40 AFAB CCCCCCNCc1ccccn1 6859293 QITSQALWCOCGRV-UHFFFAOYSA-N 192.306 2.752 0 40 AFAB CC(C)CCOCC[C@H]1CCCCN1 34972576 ZJDLMUBGCDJNJB-GFCCVEGCSA-N 199.338 2.581 0 40 AFAB CC(C)(C)c1ccc2c(c1)CC[C@H]2N 35569393 JYRVCRJPCWMDQT-GFCCVEGCSA-N 189.302 2.930 0 40 AFAB Cc1nc2cccc(Cl)c2n1C 39269365 YELUSMFLNGPGAU-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB Cc1cccnc1[C@@H]1CCCCN1C 72211145 NTZBETHKVIBTLK-NSHDSACASA-N 190.290 2.547 0 40 AFAB Fc1cccc2c(C3CC3)n[nH]c12 75883983 RWHZIROIPYRDPA-UHFFFAOYSA-N 176.194 2.579 0 40 AFAB CCOc1cc(S)ccc1F 95731927 XYAHMGVHHNDXTD-UHFFFAOYSA-N 172.224 2.513 0 40 AFAB CC(C)(O)c1ccc(Cl)c(F)c1 95739211 UGFTZHWYJLPKRM-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB CCc1ccccc1[Si](C)(C)C 196505848 XUHVSROFVIEXTI-UHFFFAOYSA-N 178.351 2.794 0 40 AFAB Cc1cccc(-n2cccc2)c1 1519704 SQTCVIBAYYOZQQ-UHFFFAOYSA-N 157.216 2.786 0 40 AFAB Cc1ccc(C(=O)OCC(C)C)s1 1701410 JFPBOXLWDKAVCF-UHFFFAOYSA-N 198.287 2.869 0 40 AFAB CC(=O)CCCOCc1ccccc1 1720937 RLNOMTIXRVLMNC-UHFFFAOYSA-N 192.258 2.572 0 40 AFAB CC1=C(C)Cc2c(O)ccc(O)c2C1 18211153 JVVDSVZRKMEJCJ-UHFFFAOYSA-N 190.242 2.533 0 40 AFAB NCC1(c2cccs2)CCCCC1 20216477 QVLGCILLMAUJBI-UHFFFAOYSA-N 195.331 2.909 0 40 AFAB in-vitro O[C@H](c1ccsc1)c1cccs1 40237786 CJYZIJAPPUUUKK-SECBINFHSA-N 196.296 2.891 0 40 AFAB C[C@@H](O)C1(c2ccccc2)CCCC1 62782621 OLDXGGGHOCSMIT-LLVKDONJSA-N 190.286 2.879 0 40 AFAB CCOc1cc(F)ccc1S 95730538 KCRAPSCNOAISIN-UHFFFAOYSA-N 172.224 2.513 0 40 AFAB O=C(O)c1ccoc1-c1ccccc1 1668239 JFLHLECAMDNXRC-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB CC(C)c1cc(N)c(O)c(Cl)c1 5522722 WNTVGXFITGZSBM-UHFFFAOYSA-N 185.654 2.751 0 40 AFAB CC[C@H](C)c1ccc(O)c(C=O)c1 5954055 KKECZRYVNIFRRC-QMMMGPOBSA-N 178.231 2.718 0 40 AFAB C[C@H]1CCc2ccc(F)cc2C1=O 17312934 BLVCCKNVRDAYLW-ZETCQYMHSA-N 178.206 2.591 0 40 AFAB Cc1ccc(-c2cccc(N)n2)cc1 34412901 MHAUOJUQXWEXEK-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCCOc1ccccc1[C@@H](C)O 35627022 WFMRKPFMGZTMSZ-SECBINFHSA-N 180.247 2.529 0 40 AFAB C[C@H]1CCc2ccc(F)cc2N1 39088214 NSGXZIXVOVPKAS-ZETCQYMHSA-N 165.211 2.572 0 40 AFAB Oc1cc(F)c(Cl)cc1Cl 39259366 CKARHTOOOHCDMF-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB CN[C@@H]1CCC[C@H]1c1ccccc1 60715911 JSVNXKJFTDTWRE-NWDGAFQWSA-N 175.275 2.542 0 40 AFAB C[C@@H](CN)C1CCC(C)(C)CC1 82401220 LGGOOBQUCGGFGG-VIFPVBQESA-N 169.312 2.798 0 40 AFAB CSc1ccc(CO)cc1Cl 88046807 SJGDJDPYUCTRRO-UHFFFAOYSA-N 188.679 2.554 0 40 AFAB O=C(O)c1ccc2cc[nH]c2c1Cl 89209098 RWHUWCQJGDUVIZ-UHFFFAOYSA-N 195.605 2.520 0 40 AFAB Sc1ccc(COCC2CC2)cc1 95738832 PYBKOYCWCLGCFZ-UHFFFAOYSA-N 194.299 2.902 0 40 AFAB CCCC[C@H](CC)CC(=O)O 2528259 MCLMZMISZCYBBG-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB in-vitro CN(C)c1ccc(Cl)cc1F 2528592 TXJLHDSSYMUMFL-UHFFFAOYSA-N 173.618 2.545 0 40 AFAB Cc1oc2ccc(C(=O)O)cc2c1C 14982717 IEVYFTRORXVVLS-UHFFFAOYSA-N 190.198 2.748 0 40 AFAB CCCCOc1ccccc1CNC 19776960 HFJAVJGMSDJCGF-UHFFFAOYSA-N 193.290 2.585 0 40 AFAB Cc1ccc(OC(C)(C)C)c(N)c1 31979923 UHEQBNWNYUHZKI-UHFFFAOYSA-N 179.263 2.755 0 40 AFAB COC[C@@H](C)N[C@H](C)C1CCCCC1 37196208 MTMXGLPEIIYRKJ-GHMZBOCLSA-N 199.338 2.580 0 40 AFAB O=C1CCc2c1ccc1ccccc21 38392086 PMMZKEMRDBTRNX-UHFFFAOYSA-N 182.222 2.969 0 40 AFAB CC(=O)c1sc(C2CC2)nc1C 40432810 DHKVYOBELZNIAQ-UHFFFAOYSA-N 181.260 2.532 0 40 AFAB Cc1cccc(OC(F)F)c1C 41168503 MLNPLJDIBGXLKI-UHFFFAOYSA-N 172.174 2.905 0 40 AFAB Oc1cc(-c2ccccc2Cl)no1 71976537 JUEOQZSISXUGNM-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB CCCCc1ccccc1[S@](=O)O 91307027 IQSZUJYEMBUVRR-UHFFFAOYSA-N 198.287 2.610 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)C[C@H]2C(=O)O 242688360 VOBJQLFVZLUNHE-VHSKPIJISA-N 182.263 2.533 0 40 AFAB CCCC1OCC(C)(CCC)CO1 1677049 VOZFNVXRRIGFPH-UHFFFAOYSA-N 186.295 2.966 0 40 AFAB CC1(C)C=Nc2ccccc21 3847658 GTZVMEHLIMDKTK-UHFFFAOYSA-N 145.205 2.680 0 40 AFAB N=Cc1c(O)ccc2ccccc12 4546662 ZNULUGOEZRSLQL-UHFFFAOYSA-N 171.199 2.543 0 40 AFAB CCCC1CCC(NCCOC)CC1 20085571 AOCVQQZPJSOIRE-UHFFFAOYSA-N 199.338 2.581 0 40 AFAB CCc1ccc([C@H](O)CC)cc1 32006277 NTTBDWAXCRRVJY-LLVKDONJSA-N 164.248 2.692 0 40 AFAB CC(C)[C@@H](O)Cc1ccc(Cl)cc1 32009731 CBAJDMVADUVMKD-NSHDSACASA-N 198.693 2.899 0 40 AFAB C[C@@H]1CSc2ccccc2N1 39017440 OFUZAVQYAIEYET-SSDOTTSWSA-N 165.261 2.593 0 40 AFAB in-vitro F[C@H](C(F)(F)F)C(F)(F)Cl 63148493 JODPGPKOJGDHSV-SFOWXEAESA-N 186.482 2.718 0 40 AFAB CC(C)CN1C[C@H]1c1ccccc1 1667848 ASCUQIBDFJSBNA-UEWDXFNNSA-N 175.275 2.699 0 40 AFAB CC1(C)CC[C@H]2CC(=O)O[C@]2(C)C1 1725759 IXHLYRGVQLLKSG-GZMMTYOYSA-N 182.263 2.518 0 40 AFAB OC(c1ccsc1)c1ccsc1 1734675 USUFQQNJNBFWNW-UHFFFAOYSA-N 196.296 2.891 0 40 AFAB CCCCCOC(=O)[C@H](C)CC 2504532 RHNBXPIJLXBHMF-SECBINFHSA-N 172.268 2.766 0 40 AFAB CCCCNc1cccc(OC)c1 5309290 NWNJEPGLXAHGND-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB CC(C)C[C@H]1CCCC[C@@H]1N 22129947 BERGTQGYSVHLAW-ZJUUUORDSA-N 155.285 2.550 0 40 AFAB CC(C)(C)[C@@H]1CCCC[C@H]1CN 37245875 BCJUIYLDLKQNTA-VHSXEESVSA-N 169.312 2.798 0 40 AFAB in-vitro CC(=O)c1cccc(-c2ccncc2)c1 40231671 ZLJWVMPGPJLLBA-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB in-vitro Cc1ccc(C)c([C@](C)(O)C2CC2)c1 53303029 ZPIYVIHEWPYPEU-CYBMUJFWSA-N 190.286 2.921 0 40 AFAB CCCOc1cc(F)ccc1[C@@H](C)O 62749308 JIYNXPZFZPJHRJ-MRVPVSSYSA-N 198.237 2.668 0 40 AFAB CC(C)c1nccc(C(F)(F)F)n1 85397212 WRSVNZKHDXOOSX-UHFFFAOYSA-N 190.168 2.619 0 40 AFAB CC(C)OCc1ccc(C=O)cc1F 95738938 MHLKACNQBOLJJV-UHFFFAOYSA-N 196.221 2.563 0 40 AFAB c1csc([C@@H]2CCNCCS2)c1 307465334 IPAXLFREZDJDNX-VIFPVBQESA-N 199.344 2.516 0 40 AFAB CC1(C)Cc2oncc2C(C)(C)C1 575424333 JYLBIXQQOZWPJQ-UHFFFAOYSA-N 179.263 2.925 0 40 AFAB CCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 1297861 LJFGNNHKXSJWFF-ZYANWLCNSA-N 180.291 2.728 0 40 AFAB CN(C)C(C)(C)CC(C)(C)C 1687202 URGXLDWFSSYGAZ-UHFFFAOYSA-N 157.301 2.763 0 40 AFAB CCCCCCSC(N)=S 5524074 JFHCOUYPNMBIGD-UHFFFAOYSA-N 177.338 2.544 0 40 AFAB CCC[C@@H](C)Oc1ccccc1N 8702412 ZDFGGNMTROMMCD-SECBINFHSA-N 179.263 2.836 0 40 AFAB CC(C)CCNCc1ccc(F)cc1 13717864 KKCJDMOPKOULCN-UHFFFAOYSA-N 195.281 2.961 0 40 AFAB Clc1cc(-c2ccccc2)n[nH]1 34224106 ACZNWPIDKSKFOC-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB CCCNCc1ccc(C)c(OC)c1 36947860 REDDBVSTNYAFNA-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB Fc1cc([C@H]2CO2)ccc1Cl 55026887 MKWFGFSBZALPJL-MRVPVSSYSA-N 172.586 2.550 0 40 AFAB in-vitro C=CC(=O)N1CCC[C@@H](CCC)CC1 70613071 NOCPOFYBQLEILT-LLVKDONJSA-N 195.306 2.601 0 40 AFAB CC1(NC(=O)CCC2CCCC2)CC1 76017191 YRRHDGBEEVILOH-UHFFFAOYSA-N 195.306 2.626 0 40 AFAB CC(=O)c1oc2cc(O)ccc2c1C 79671482 OKMOTQUMQBPIOS-UHFFFAOYSA-N 190.198 2.649 0 40 AFAB CCCN[C@@H]1CCc2ccccc21 19433108 XSAZJUHKYQQWFJ-GFCCVEGCSA-N 175.275 2.674 0 40 AFAB in-vitro CC(=O)c1ccccc1OCC(C)C 19471000 CHRWZPUFRYXYQG-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB CCCOc1ccc(C=O)cc1CC 42784114 UAQMQNOYUSEKRT-UHFFFAOYSA-N 192.258 2.850 0 40 AFAB in-vitro C[C@@H]1C=C[C@H]2[C@@H](C1)C2(C)C 59588874 LGNSZMLHOYDATP-HRDYMLBCSA-N 136.238 2.855 0 40 AFAB biogenic,in-man CCN(Cc1ccccc1)C1CC1 65575457 DCNDDBDTOODWEU-UHFFFAOYSA-N 175.275 2.671 0 40 AFAB Cc1c(C)c2c(c3c1CC3)CC2 68568838 RLJDUZXDYNLGMH-UHFFFAOYSA-N 158.244 2.501 0 40 AFAB NC1(CC2CC2)CCC(F)(F)CC1 83351134 CKSDHGMZXMXRKV-UHFFFAOYSA-N 189.249 2.693 0 40 AFAB c1cc2c(c(C3CC3)c1)CCN2 95883677 TXIBMTPLWKDOCV-UHFFFAOYSA-N 159.232 2.532 0 40 AFAB in-vitro Oc1cccc2c1-c1ccccc1OC2 139323262 DRIBYBNAQWKELE-UHFFFAOYSA-N 198.221 2.952 0 40 AFAB Cc1cc(C)c(CCN(C)C)c(C)c1 1555454 WBBMOEMRYWPDKQ-UHFFFAOYSA-N 191.318 2.716 0 40 AFAB CC(C)(C)Nc1ccccc1 4821892 ABRWESLGGMHKEA-UHFFFAOYSA-N 149.237 2.897 0 40 AFAB CC(C)(C)[C@@H]1NCCc2ccccc21 11597124 KJJVKIWQGWVWPC-GFCCVEGCSA-N 189.302 2.920 0 40 AFAB CC(C)NC1[C@@H](C)CCC[C@@H]1C 19880417 SXKKFHLFFKXIRF-UWVGGRQHSA-N 169.312 2.809 0 40 AFAB NC1CCC2(CCCCC2)CC1 34727291 BAERJJQGHJOXHR-UHFFFAOYSA-N 167.296 2.838 0 40 AFAB in-vitro CCCCNc1cnn(C(C)C)c1 61682701 DZCXSMOFZWHVAQ-UHFFFAOYSA-N 181.283 2.676 0 40 AFAB CCC(=O)c1cnc(SC)c(C)c1 72221988 USJLZNRPESKDDO-UHFFFAOYSA-N 195.287 2.705 0 40 AFAB CSc1cccc(Cl)c1C=O 82005651 DIHCMHQOKRZAQZ-UHFFFAOYSA-N 186.663 2.874 0 40 AFAB CC(C)[C@@H]1C[C@H](CN)c2ccccc21 108300671 IXNJXKWLGWEMEC-MFKMUULPSA-N 189.302 2.872 0 40 AFAB C1=C[C@@H]2C=NN(c3ccccc3)[C@H]2CC1 242548673 LSSSRILPLSCPDU-YPMHNXCESA-N 198.269 2.827 0 40 AFAB C=Cc1cc(C)cc(C)c1 2012370 XKMDZVINHIFHLY-UHFFFAOYSA-N 132.206 2.946 0 40 AFAB COc1cccc2c1C(=O)CC2(C)C 34599573 AQBDPYQXJHXLJT-UHFFFAOYSA-N 190.242 2.559 0 40 AFAB Cc1cnnc2ccc(Cl)cc12 35246077 IQLHVOXFQTVOFU-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CSc1ccccc1C(C)=O 38063740 BWAPAQBFRRLPCG-UHFFFAOYSA-N 166.245 2.611 0 40 AFAB in-vitro O=C(O)C/C=C/c1ccccc1Cl 62710404 JSYFCHHNSWGOGQ-HWKANZROSA-N 196.633 2.828 0 40 AFAB C[C@@H]1CC[C@H](C2CCCCC2)CN1 77269268 HDUZBSCEYSBRJD-PWSUYJOCSA-N 181.323 2.955 0 40 AFAB O[C@H]1CCCC[C@@H]1Cc1ccccc1 1640897 OXELMKYUIJQOJR-OLZOCXBDSA-N 190.286 2.780 0 40 AFAB CC1(C)CCCC1 1699530 QWHNJUXXYKPLQM-UHFFFAOYSA-N 98.189 2.587 0 40 AFAB in-vitro Cc1cnc(Nc2ccccn2)s1 6614834 AQCPEGWJJANDHC-UHFFFAOYSA-N 191.259 2.590 0 40 AFAB CC(C)CCOc1ccc(N)cc1F 14630611 KPCZLDDAWGKIIC-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB CC[C@H](C)NCc1cccc(F)c1F 35223350 WCELYCHPRKZUSM-QMMMGPOBSA-N 199.244 2.853 0 40 AFAB CCCC(=O)c1ccc(COC)cc1 44076044 UHUZSOGLEJDPRJ-UHFFFAOYSA-N 192.258 2.816 0 40 AFAB Cc1ccc(-c2ccnc(C=O)c2)cc1 67801432 TYTALFZGYDQCGZ-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB C[C@H]1CC[C@@H](C2CCCCC2)CN1 77269288 HDUZBSCEYSBRJD-CMPLNLGQSA-N 181.323 2.955 0 40 AFAB Cc1ccc2[nH]c3c(c2c1)CC(=O)CC3 83722931 CPHXFGFDYFXNFQ-UHFFFAOYSA-N 199.253 2.534 0 40 AFAB in-vitro CCCCCN[C@H]1C[C@H]2CC[C@H]1C2 101616860 GOYUSDMNNAVPEX-SRVKXCTJSA-N 181.323 2.955 0 40 AFAB CC(C)CC[C@H](C(=O)O)C1CCC1 217691421 MQQFFLQGWOYQQM-JTQLQIEISA-N 184.279 2.924 0 40 AFAB CCCC(=O)CCc1ccccc1 5819584 CWWWHACKSNBBMU-UHFFFAOYSA-N 176.259 2.988 0 40 AFAB in-vitro Cc1ccc(C(F)F)c(Cl)n1 77012158 KDYWILYJTDJUPD-UHFFFAOYSA-N 177.581 2.981 0 40 AFAB CCCC(=O)Cc1ccc(F)c(F)c1 87447169 REMCBMKFFIFCKV-UHFFFAOYSA-N 198.212 2.877 0 40 AFAB CC(=O)SCc1ccccc1F 91353396 WKJTVRHXVPUHOX-UHFFFAOYSA-N 184.235 2.605 0 40 AFAB CC(C)(O)c1cc(F)ccc1Cl 164346410 XGZKRFRWFWBQEL-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB CC[C@H](c1ccccc1)N(C)C 1632644 NKNKIKKRCHVEGU-LLVKDONJSA-N 163.264 2.699 0 40 AFAB C=C/C=C/CCCC 2015915 QTYUSOHYEPOHLV-FNORWQNLSA-N 110.200 2.919 0 40 AFAB endogenous,in-man C[C@@H]1C[C@H](CC(=O)O)CC(C)(C)C1 6031339 VXUHWUNUVYCREV-RKDXNWHRSA-N 184.279 2.924 0 40 AFAB CCc1cccc(NC(=O)C2CC2)c1 6125409 WHQKXJCIDDKAOZ-UHFFFAOYSA-N 189.258 2.598 0 40 AFAB CC(C)[C@H](N)c1ccc(F)c(F)c1 19968385 YDJBORNWZZLRGS-JTQLQIEISA-N 185.217 2.621 0 40 AFAB CC(C)Sc1cccc(C(=O)O)c1 26424207 OPAFGGLXKOKGCI-UHFFFAOYSA-N 196.271 2.885 0 40 AFAB CC(C)(C)[C@@H]1CCC[C@H](N)C1 34113846 NRYTZIDIUVATMI-BDAKNGLRSA-N 155.285 2.550 0 40 AFAB Cc1c(Cl)cccc1CCC(=O)O 36204121 OPZLYNMAUSNXDD-UHFFFAOYSA-N 198.649 2.666 0 40 AFAB Cc1csc2ccc(O)cc12 39249105 PCIMCTLCAPRUCC-UHFFFAOYSA-N 164.229 2.915 0 40 AFAB CCc1ccc([C@H]2CCCNC2)cc1 49806497 GHXBUCHGBFFXJV-ZDUSSCGKSA-N 189.302 2.716 0 40 AFAB in-vitro Cc1cc(CNCC(C)C)ccc1F 49943395 AUHBVKQUDTWGAR-UHFFFAOYSA-N 195.281 2.880 0 40 AFAB C=Cc1ccc(Cl)nc1C 72225918 QQTMRFUIVVXSMH-UHFFFAOYSA-N 153.612 2.686 0 40 AFAB [C-]#[N+]c1ccc(Br)cc1 95698336 UVXCIFWBXFTMOD-UHFFFAOYSA-N 182.020 3.000 0 40 AFAB in-vitro CCO/C1=N\CCCCCCC1 104197726 NFCWIFNCTDHOLL-KHPPLWFESA-N 169.268 2.776 0 40 AFAB Cc1cc(C(=O)O)cn1C1CCCC1 223750310 GBQZKARHKASPJG-UHFFFAOYSA-N 193.246 2.610 0 40 AFAB Cc1cccc(C(C)C)c1CC(=N)N 228949230 ZQWZYVVRMSJGCH-UHFFFAOYSA-N 190.290 2.597 0 40 AFAB CC(=O)Cc1ccc(OC(C)C)cc1 506758 HBMPUJYWIFQALP-UHFFFAOYSA-N 192.258 2.605 0 40 AFAB CC(F)(F)CC(F)(F)F 1847454 WZLFPVPRZGTCKP-UHFFFAOYSA-N 148.074 2.594 0 40 AFAB CC1=CC(C)(C)Nc2cc(N)ccc21 4972618 MQTNSXZENRCZIY-UHFFFAOYSA-N 188.274 2.876 0 40 AFAB CC[C@H](C)NCc1ccc(F)c(F)c1 19881878 ROHFXYWHSAYEPJ-QMMMGPOBSA-N 199.244 2.853 0 40 AFAB O=Cc1cnc(C2CCCC2)s1 40996388 IKNSFYFKOLMWQZ-UHFFFAOYSA-N 181.260 2.613 0 40 AFAB in-vitro CCOc1ccc(F)cc1C(=O)CC 71464752 KCVBZSIVKXTGEY-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB C[C@@H]1CCc2c(F)cccc2C1=O 71488991 FLDTXNMPWCQWKQ-SSDOTTSWSA-N 178.206 2.591 0 40 AFAB in-vitro C/C=C\C=C/CC 77952752 XTJLXXCARCJVPJ-VKLRWAGZSA-N 96.173 2.529 0 40 AFAB O[C@H]1CCC[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)C1 102776946 MNXVGUCFLBZRQY-PPCPHDFISA-N 194.318 2.974 0 40 AFAB C1C[C@@H]2C[C@@H]1[C@@H]1CC[C@@H]2C1 105027358 RKBXEEWDGKTVPH-ZYUZMQFOSA-N 136.238 2.833 0 40 AFAB CCO/C=C(/OCC)[Si](C)(C)C 953019069 MCCQJBKYBMWWLJ-HJWRWDBZSA-N 188.343 2.778 0 40 AFAB CCCC[C@H](CC)C1OCCO1 5822056 LQSZQAHPRJMRET-VIFPVBQESA-N 172.268 2.576 0 40 AFAB C1=C/CCCCCC/1 100026208 URYYVOIYTNXXBN-OWOJBTEDSA-N 110.200 2.897 0 40 AFAB in-vitro CCC[C@H]1C[C@H](OCCC(C)C)CN1 217859643 ZXXMQBRASDRNED-RYUDHWBXSA-N 199.338 2.580 0 40 AFAB CC(=O)[C@H]1[C@@H](C)[C@@H](C)C=C[C@H]1C 253484926 KRJMZDJKKHPQDI-QCBRBAQYSA-N 166.264 2.670 0 40 AFAB COc1c(C)c(C)c(OC)c(C)c1C 1504866 CPDNGRVWRPXTGS-UHFFFAOYSA-N 194.274 2.937 0 40 AFAB CC1S[C@@H](C)C[C@H](C)S1 5217757 NCICHFDJBUTJRC-WDSKDSINSA-N 162.323 2.980 0 40 AFAB C(=C/[C@H]1CCCNC1)\c1ccccc1 29325497 QXTASUKXIQDRJK-MMQHEFTJSA-N 187.286 2.699 0 40 AFAB CC[C@H](O)c1cc(C)cc(F)c1 78676638 KHXKAJQAIAGLIS-JTQLQIEISA-N 168.211 2.578 0 40 AFAB O=C1CCCCCCC1(F)F 91251955 WIXUKKIQNLZMJD-UHFFFAOYSA-N 162.179 2.545 0 40 AFAB in-vitro Cn1ncc2c1[C@]1(C)CC[C@@H]2C1(C)C 101414584 TZINPEQIWSNFOI-CABZTGNLSA-N 190.290 2.595 0 40 AFAB CC(C)c1nccc(OC2CCC2)n1 585652378 MBRSQNKUQYLIEA-UHFFFAOYSA-N 192.262 2.531 0 40 AFAB CC=C=CCN(C)Cc1ccccc1 1568905 XVHFYIVMBDAHOJ-UHFFFAOYSA-N 187.286 2.850 0 40 AFAB CC(=O)Oc1c(C)cccc1Cl 1680938 IRDNJGWKZWNWCV-UHFFFAOYSA-N 184.622 2.574 0 40 AFAB CC1(C)CC[C@@H](C(=O)O)C1(C)C 3845996 QFYFHPXOBSUYBM-ZETCQYMHSA-N 170.252 2.533 0 40 AFAB CC[C@@H](C)[C@@H]1N=C(C)[C@H](C)S1 29786595 FLBOQJFNAYJWIA-BWVDBABLSA-N 171.309 2.955 0 40 AFAB endogenous,in-man CCc1nccc2ccccc12 32192705 UBDYMAZEEMMDCG-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB Oc1cccc2cccc(F)c12 35940016 PGUGLDZOLIXVEG-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB CCC[C@@H](N)C1CCCCC1 37466936 XBBUVRNYVXYZEO-SNVBAGLBSA-N 155.285 2.694 0 40 AFAB in-vitro CC(C)SCc1cccc(N)c1 37685275 SNXULZBTGIAFKI-UHFFFAOYSA-N 181.304 2.910 0 40 AFAB in-vitro Cc1ccc(-c2ncc[nH]2)cc1C 39133256 IYIMOTMFUSYFKK-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB NC[C@@H]1CCC[C@H](CC(F)(F)F)C1 76636442 AONSPWXCOBUBQB-JGVFFNPUSA-N 195.228 2.704 0 40 AFAB CCC(CC)Nc1cccnc1C 85712134 YJAMAWDRFHKDGO-UHFFFAOYSA-N 178.279 2.991 0 40 AFAB OCc1cc(Cl)c(F)c(Cl)c1 97437801 DMYVCPAOMVYJCG-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB N[C@H]1CC[C@@H](Cc2ccccc2)CC1 149491569 YDUAJBNFDVNWHE-JOCQHMNTSA-N 189.302 2.747 0 40 AFAB OC1(Cc2ccccc2)CCCC1 5602888 ZNZISHNDYHTHKL-UHFFFAOYSA-N 176.259 2.534 0 40 AFAB in-vitro Cc1cc(C)c2c(c1O)C(=O)C[C@@H]2C 20283986 YVJNWUQZZCVEOX-ZETCQYMHSA-N 190.242 2.699 0 40 AFAB COc1ccccc1[C@@H](N)CC(C)C 32008792 YQKCPHZYWZWJJD-NSHDSACASA-N 193.290 2.741 0 40 AFAB in-vitro Clc1ccc(-c2ccsc2)nn1 34091652 UZCYTUKONSAFBX-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB NCc1c(Cl)ccc(Cl)c1F 38529763 CSAKSJHNYMDUQJ-UHFFFAOYSA-N 194.036 2.591 0 40 AFAB COc1ccc(NC(C)C)c(C)c1 60082898 AVXMQWMSVXHUIB-UHFFFAOYSA-N 179.263 2.824 0 40 AFAB Cc1cc([C@H](C)O)ccc1Cl 62718406 XWAYAABIWOTNCD-ZETCQYMHSA-N 170.639 2.702 0 40 AFAB CC1(C)CCCC/C1=C\C(=O)O 82164659 FMJBVPOPDWEZMX-BQYQJAHWSA-N 168.236 2.598 0 40 AFAB Sc1cccc(COCC2CC2)c1 95738834 ZBPZVXUFWUUPPL-UHFFFAOYSA-N 194.299 2.902 0 40 AFAB COc1ccc(OC)c(C(F)F)c1 213326850 CENNPNINJUSSTI-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB C[C@H](O)[C@@H]1C[C@H]1c1cccc(Cl)c1 242620148 PUYAOPRTMYNHAD-SWPVVBRQSA-N 196.677 2.824 0 40 AFAB CC(=O)CC1CCCCCC1 1562248 DBJBBHFNZNOEHS-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB O=NN(c1ccccc1)c1ccccn1 3864424 CLDCABPAKSBURH-UHFFFAOYSA-N 199.213 2.901 0 40 AFAB CC(C)(C)C1=CC[C@@](C)(O)CC1 5049646 GCPOSRRAKYHGGY-LLVKDONJSA-N 168.280 2.894 0 40 AFAB O=c1cc(Cl)c2ccccc2s1 16525362 GNGJPZALCVWVQG-UHFFFAOYSA-N 196.658 2.915 0 40 AFAB Fc1ccc([C@H]2CCCCN2)cc1F 19436623 ZXLYENXDZMAUOV-LLVKDONJSA-N 197.228 2.779 0 40 AFAB COc1cccc2c(=S)[nH]ccc12 36657715 KWTNGSPQRHWOJG-UHFFFAOYSA-N 191.255 2.906 0 40 AFAB CSc1ccc2cc[nH]c2c1 37625334 XBTHQAKYJGTLRT-UHFFFAOYSA-N 163.245 2.890 0 40 AFAB O=Cc1cnc(-c2cccs2)s1 40996402 OGLRIDOHTCKNEF-UHFFFAOYSA-N 195.268 2.684 0 40 AFAB in-vitro C/C(Br)=C/Br 78239496 JVNZUEVMRPWHLF-IHWYPQMZSA-N 199.873 2.638 0 40 AFAB Cc1nc(N)cc2[nH]c3ccccc3c12 1850247 LKKMLIBUAXYLOY-UHFFFAOYSA-N 197.241 2.607 0 40 AFAB endogenous,in-man C[C@H]1CCOC2=C1CCCC2 1868561 UBUSSJKWRLWFOA-QMMMGPOBSA-N 152.237 2.871 0 40 AFAB CCCOc1ccc(F)cc1F 2381233 ALRJBMLLALWBCH-UHFFFAOYSA-N 172.174 2.754 0 40 AFAB CSc1cccnc1SC 13208091 SUAJMRAEAPTQLO-UHFFFAOYSA-N 171.290 2.525 0 40 AFAB CC1=N[C@@H](C(C)C)S[C@@H]1C 32164449 FVCWUBASYJVIEJ-HTQZYQBOSA-N 157.282 2.565 0 40 AFAB C[C@H](O)c1c(F)cccc1Cl 41199012 XOKZEMDWMJPKRO-YFKPBYRVSA-N 174.602 2.532 0 40 AFAB in-vitro C[C@@H](O)c1ccc(-n2cccc2)cc1 1393544 IADAUMAMSILNIE-SNVBAGLBSA-N 187.242 2.531 0 40 AFAB CCCCCC[C@@H](C)NC 1562241 QJJSEMYNBHHRDI-SECBINFHSA-N 143.274 2.565 0 40 AFAB CC(=O)OC[C@@H]1[C@@H](C=C(C)C)C1(C)C 1663789 OTWVMTYIYNDIOQ-GHMZBOCLSA-N 196.290 2.788 0 40 AFAB CCC(=O)C(C)(C)c1ccccc1 1726793 KEMOSTULIVJDHL-UHFFFAOYSA-N 176.259 2.943 0 40 AFAB in-vitro CC[C@@H](C)OC(=O)c1ccccc1 4429262 LSLWNAOQPPLHSW-SECBINFHSA-N 178.231 2.642 0 40 AFAB Cc1ccccc1-c1noc(N)c1C 36937234 JXKKQHRBMOMKJF-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CN1CCCC[C@H]1c1ccsc1 72221689 XMXUTRFIASPLDO-JTQLQIEISA-N 181.304 2.905 0 40 AFAB Oc1cccc2nc(Cl)ccc12 76914401 MVDHRGKTFBOLDA-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB CCCOCc1cccc(S)c1 95738756 CROMIAOMJDARIL-UHFFFAOYSA-N 182.288 2.902 0 40 AFAB Cc1ccccc1-c1ccc[nH]1 138473750 CHLLMUPYZBJHOS-UHFFFAOYSA-N 157.216 2.990 0 40 AFAB CCC1=C(C)CCC1 2575437 MMYZGQDXYZNAQW-UHFFFAOYSA-N 110.200 2.897 0 40 AFAB O=Cc1ccc(-c2ccco2)s1 12370356 IXUVFAGSDDBEKJ-UHFFFAOYSA-N 178.212 2.821 0 40 AFAB in-vitro CC(C)Nc1ccc(F)c(F)c1F 19907663 NZAUVXCUULSKDI-UHFFFAOYSA-N 189.180 2.924 0 40 AFAB N[C@H]1CCC[C@H](c2ccccc2)C1 33641062 CJRUDCMOPMVAIB-RYUDHWBXSA-N 175.275 2.672 0 40 AFAB in-vitro CCCOc1cc(C)c(N)cc1C 36200313 WSRXKJHJFLLHMB-UHFFFAOYSA-N 179.263 2.674 0 40 AFAB CCCOc1ccc(C(C)(C)N)cc1 55262303 LAPYAOOHLUQVQX-UHFFFAOYSA-N 193.290 2.669 0 40 AFAB in-vitro O=C(O)c1ccccc1-c1ccoc1 68978177 CISJARHLTJWRBM-UHFFFAOYSA-N 188.182 2.645 0 40 AFAB CCCNCc1cccn1CC(C)C 85583549 QCCVUOZRFWSKQZ-UHFFFAOYSA-N 194.322 2.644 0 40 AFAB FC(F)c1cccc(Cl)n1 95093612 MCCFDIGFTIGVNM-UHFFFAOYSA-N 163.554 2.673 0 40 AFAB in-vitro [C-]#[N+]c1cc(Cl)c(OC)cc1OC 100231478 IBLLHVYOQOBBEW-UHFFFAOYSA-N 197.621 2.908 0 40 AFAB CC1(C)C[C@H]2CC[C@@]1(C)[C@H](O)C2 575423261 LPMQAEGDGOKXDA-NGZCFLSTSA-N 168.280 2.584 0 40 AFAB Clc1ccccc1-c1csnn1 383874 XOCXAJYYMLPXEF-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCN(CC)CCC1CCCC1 1670943 OYVYRNDMWLSZAD-UHFFFAOYSA-N 169.312 2.909 0 40 AFAB CC[C@@H](O)C12CC3CC(CC(C3)C1)C2 3864428 MOIZSTYCKHOFQK-CRIDGIJHSA-N 194.318 2.974 0 40 AFAB in-vitro CCc1ccc([C@@H]2C[C@H]2[C@@H](C)N)cc1 20392066 MRLDOPQNZJDFKE-ICCXJUOJSA-N 189.302 2.700 0 40 AFAB CCCSC(=S)N(CC)CC 32150605 YSSAGHQOEYPLQO-UHFFFAOYSA-N 191.365 2.756 0 40 AFAB in-vitro Clc1cc2cnccc2s1 32208752 CIYODSVWOYQSOH-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB CCn1nc(C(F)(F)F)cc1Cl 40448061 MHTSOARHEKSWRX-UHFFFAOYSA-N 198.575 2.575 0 40 AFAB CCN(CC)c1ccc([C@H](C)O)cc1 57508474 OAHINTWITNMPDN-JTQLQIEISA-N 193.290 2.586 0 40 AFAB Cc1cc2ncnc(Cl)c2cc1C 95347609 WIKQNBCDJYNKED-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB in-vitro CCC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100084049 LJFGNNHKXSJWFF-JYBOHDQNSA-N 180.291 2.728 0 40 AFAB CCCn1cccc1CN(CC)CC 225308645 LPPXRZJNBKLUDZ-UHFFFAOYSA-N 194.322 2.740 0 40 AFAB Cc1ccc(CNC(C)(C)C)s1 105867 UADDNZAVVPXTSS-UHFFFAOYSA-N 183.320 2.945 0 40 AFAB CC(C)c1cc2cccc[n+]2s1 384111 RDAWVYNGZWLKHN-UHFFFAOYSA-N 178.280 2.610 0 40 AFAB CC(C)CN(CC(C)C)C(=O)C1CC1 1469255 MFTDCKIELHLPNI-UHFFFAOYSA-N 197.322 2.537 0 40 AFAB CCCCCCNCc1cccnc1 6859294 QTGPVEDEUBTCQS-UHFFFAOYSA-N 192.306 2.752 0 40 AFAB COc1ccc(C(C)C)cc1O 13551735 LYGISUJYQPUIDD-UHFFFAOYSA-N 166.220 2.524 0 40 AFAB N[C@@H](c1ccccc1)C1CCCC1 19421091 PLNFMVFGDNZPJI-LBPRGKRZSA-N 175.275 2.877 0 40 AFAB in-vitro Cc1cccc2c1OC(C)(C)C[C@@H]2N 36720532 NKIUYQISCYKRFH-JTQLQIEISA-N 191.274 2.556 0 40 AFAB Cc1cccc(C(=O)c2ccccn2)c1 37463994 GEPRZBNXNHEPSJ-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB CCCCNc1cc(C)nc(Cl)n1 52814249 KWIGZAFWRAKRCQ-UHFFFAOYSA-N 199.685 2.650 0 40 AFAB C[C@H]1CC[C@@H](c2ccccc2)NC1 70710138 IWCFBBFSWZZNCW-JQWIXIFHSA-N 175.275 2.747 0 40 AFAB in-vitro c1cc([C@@H]2CCCN2)c2[nH]ccc2c1 72201550 HPEVXHVBZQLNAQ-NSHDSACASA-N 186.258 2.592 0 40 AFAB Cc1cc(-c2ccc(O)cc2)sn1 82889949 HGGFRVYIVKTDCH-UHFFFAOYSA-N 191.255 2.824 0 40 AFAB CC(=O)c1c(C)ccc(C)c1C 2566167 FTKUYCGSPCDDGD-UHFFFAOYSA-N 162.232 2.814 0 40 AFAB CC(C)(C)c1ccc(CN)s1 33785159 OBJOTJYMKFRMOG-UHFFFAOYSA-N 169.293 2.504 0 40 AFAB CC(C)(C)c1cccc2c1OCC2=O 35652507 HGPYMMGKQVMBIP-UHFFFAOYSA-N 190.242 2.559 0 40 AFAB C1CCC(C[C@H]2CCNC2)CC1 42784182 DFAPGTCUGVCLLS-LLVKDONJSA-N 167.296 2.566 0 40 AFAB Cn1ncc2c1CC(C)(C)CC2(C)C 575422196 AIMJJSMKMKIAIC-UHFFFAOYSA-N 192.306 2.670 0 40 AFAB Cc1cc2ccccc2nc1S 13999124 NXDFYRFGCYTYPB-UHFFFAOYSA-N 175.256 2.832 0 40 AFAB Cc1nc(C)c(Cl)c(N)c1Cl 19898198 IKNQBQLXQVSYRN-UHFFFAOYSA-N 191.061 2.587 0 40 AFAB in-vitro NC1(c2cccc(O)c2)CCCCC1 28966222 WNRSESVGPQVYHP-UHFFFAOYSA-N 191.274 2.510 0 40 AFAB CC(C)c1ccc([C@@H]2C[C@H]2N)cc1 32006841 NPJVJYLURDCJGT-NWDGAFQWSA-N 175.275 2.625 0 40 AFAB CCC(=O)c1ccc(C)c(F)c1 37396357 UGFDABTUNAEAJA-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB CCCC[C@@H](N)c1ccc(C)o1 43610061 RLDRFNUDZLBVLG-SECBINFHSA-N 167.252 2.778 0 40 AFAB C[C@@H](NC1CC1)c1cccnc1Cl 95967079 JAKSRWFRRMQBPB-SSDOTTSWSA-N 196.681 2.548 0 40 AFAB CC(C)[C@H](C)N[C@H]1C[C@H]2CC[C@H]1C2 101617101 SCQPNHBDFCWGNA-BJDJZHNGSA-N 181.323 2.809 0 40 AFAB CCCC(=O)Nc1ccccc1F 383467 GVVLLAXPIWLPHM-UHFFFAOYSA-N 181.210 2.564 0 40 AFAB COc1cc(SC)c(OC)cc1C 1708843 GUILNQVEEUDLKO-UHFFFAOYSA-N 198.287 2.734 0 40 AFAB O=Nc1c(F)c(F)c(F)c(F)c1F 3847087 OJBLDDIHYSPHIV-UHFFFAOYSA-N 197.062 2.780 0 40 AFAB CSC1=N[C@@H]2CC(C)(C)[C@H]2C1 5425275 PXKWQOWPXIWVPH-NKWVEPMBSA-N 169.293 2.566 0 40 AFAB Nc1ccc(F)cc1OC1CCCC1 22169840 OZKPFCQCDYGDBH-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB in-vitro CC[C@@](C)(C(=O)O)c1ccc(F)cc1 34130595 LDLOCBUXFIOXFH-LLVKDONJSA-N 196.221 2.578 0 40 AFAB CN[C@@H]1CCc2ccc(Cl)cc21 42405173 MDCGEWCRGNLLKV-SNVBAGLBSA-N 181.666 2.547 0 40 AFAB CC[C@H](O)c1ccc(F)c(Cl)c1 62791941 VOLAAQVGXUCXRI-VIFPVBQESA-N 188.629 2.923 0 40 AFAB CC[C@@H](C)CC(F)(F)F 64370143 BJLHXROPECKRHX-RXMQYKEDSA-N 140.148 2.985 0 40 AFAB in-vitro Cc1cc(C)c(OC(C)C)c(C=O)c1 66153187 NYZHFZDCJDVTTK-UHFFFAOYSA-N 192.258 2.903 0 40 AFAB CCC[C@]1(CCN)CCOC(C)(C)C1 96113683 FFKFZVBZDLZVDJ-LBPRGKRZSA-N 199.338 2.711 0 40 AFAB biogenic Cc1scnc1C1CCC1 307428368 AHKPHVWTQWQGGJ-UHFFFAOYSA-N 153.250 2.719 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)C(=N)C2 1462964 KCIBGEFMLVXSJL-OIBJUYFYSA-N 151.253 2.852 0 40 AFAB biogenic CC1(N)c2ccccc2-c2ccccc21 1667109 LCGOVYBJZXYUBK-UHFFFAOYSA-N 195.265 2.889 0 40 AFAB Clc1cc2ccccc2[nH]1 2529232 HBZHNVUMFPGVHW-UHFFFAOYSA-N 151.596 2.821 0 40 AFAB in-vitro CCCCC[C@H]1CCCCN1 3734434 HBIBRQBCQFXEDA-JTQLQIEISA-N 155.285 2.709 0 40 AFAB C[C@@H](NO)c1ccc2ccccc2c1 6744150 FXXGFKZGWPEIDO-SECBINFHSA-N 187.242 2.880 0 40 AFAB in-vitro O=C(O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1 8552337 MYVFQFVSXKPBEM-OPRDCNLKSA-N 182.263 2.678 0 40 AFAB in-vitro Cc1ccc2c(c1)[C@@](C)(O)CCC2 8615613 NKDKDFROVXYVRB-LBPRGKRZSA-N 176.259 2.539 0 40 AFAB CC(C)[C@@H](C)NCc1ccccc1F 19950105 YXRJZVOPZHUEJK-SNVBAGLBSA-N 195.281 2.960 0 40 AFAB CCCCN[C@H](C)[C@H](C)CC 20088109 JBYHEMBDJKKPBU-NXEZZACHSA-N 157.301 2.811 0 40 AFAB CCCCc1ccc(NC(N)=O)cc1 30836482 RWEBZVSJDAPQPQ-UHFFFAOYSA-N 192.262 2.520 0 40 AFAB CC/C=C/[C@H](O)c1ccccc1 39038362 JQAUORVLLIMIJX-BWLWAFFFSA-N 162.232 2.686 0 40 AFAB CC(C)[C@H]1CCC(=O)C[C@@H]1C 39103289 IBFKCSXNSLCITI-WCBMZHEXSA-N 154.253 2.648 0 40 AFAB in-vitro Cc1cc(Cl)c2c(c1)C(=O)CCO2 54348714 OCPFNJOQGNFLGU-UHFFFAOYSA-N 196.633 2.614 0 40 AFAB Cc1cc(C=O)c(Cl)cc1F 87973901 OIKWRVUCXSYMIE-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB COc1cccc(-c2ccc[nH]2)c1 196697759 AZAPNBMJUCBTIH-UHFFFAOYSA-N 173.215 2.690 0 40 AFAB CN(Cc1cccnc1)c1ccccc1 221509201 OEPDVVSKZZGFCO-UHFFFAOYSA-N 198.269 2.718 0 40 AFAB CCN1CCc2[nH]ccc2[C@H]1C(C)C 260825903 QCGGDCVQQJPXCE-GFCCVEGCSA-N 192.306 2.590 0 40 AFAB Cc1cc(O)c(C(C)C)cc1C(=O)O 2040065 FZGYCAHIHBHTNY-UHFFFAOYSA-N 194.230 2.522 0 40 AFAB in-vitro CCCCCC(=O)Nc1nccs1 2747572 VGVNLODFRQPJDX-UHFFFAOYSA-N 198.291 2.662 0 40 AFAB c1coc(-c2ccco2)c1 5843207 UDHZFLBMZZVHRA-UHFFFAOYSA-N 134.134 2.540 0 40 AFAB in-vitro Cc1cc(C(=O)NC(C)C)sc1C 12906913 BREZIXCIFHGALX-UHFFFAOYSA-N 197.303 2.503 0 40 AFAB O=C(O)c1cccc(CF)c1Cl 21982539 SJHZEBTYJZSYKN-UHFFFAOYSA-N 188.585 2.508 0 40 AFAB CCc1ncc2ccccc2c1C(C)=O 26896232 SALFXHVLWJSVKI-UHFFFAOYSA-N 199.253 3.000 0 40 AFAB CC(C)[C@@H](C(=O)O)c1ccccc1F 32009337 HJSXENHAVLBVTQ-SNVBAGLBSA-N 196.221 2.650 0 40 AFAB in-vitro C1CC[C@@H]2NC3(CCCC3)C[C@@H]2C1 40449206 RDCPNVOJZPNZCF-QWRGUYRKSA-N 179.307 2.851 0 40 AFAB CCCSc1ccccc1CO 82616597 VCSOYRAJKRUEIR-UHFFFAOYSA-N 182.288 2.681 0 40 AFAB Cc1cc(C)c(/C=C/CO)cc1C 86209725 XQGQYHKZVPIYIW-SNAWJCMRSA-N 176.259 2.617 0 40 AFAB in-vitro C(CNCC1CCC1)CC1CC1 96528405 HRXWLVABVVBQHK-UHFFFAOYSA-N 167.296 2.566 0 40 AFAB Cc1cc(C[C@H](C)O)ccc1Cl 96543437 BZLCZNDNIUMWBU-QMMMGPOBSA-N 184.666 2.572 0 40 AFAB C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 100003200 BUGYDGFZZOZRHP-YECOWLKZSA-N 179.307 2.694 0 40 AFAB fda CC(C)n1ccc2ccncc21 118371025 NKQHAMUKPGGNBW-UHFFFAOYSA-N 160.220 2.617 0 40 AFAB C[C@@H](Oc1ccccc1)c1ccno1 3017439 KDIXMMFXEOAPSC-SECBINFHSA-N 189.214 2.815 0 40 AFAB CC[C@@H](Cc1cccc(C)c1)C(=O)O 11976719 YSTKXRCHDCTBKP-NSHDSACASA-N 192.258 2.648 0 40 AFAB CC(C)=CCOc1ccc(C=O)cc1 14443321 ZCAMZJYDORGUOV-UHFFFAOYSA-N 190.242 2.844 0 40 AFAB in-vitro COc1ccc(Cl)c2c1NCCC2 22163796 FIXUHIRMJLPQMO-UHFFFAOYSA-N 197.665 2.707 0 40 AFAB in-vitro CC(C)CCOCC[C@@H]1CCCCN1 34972574 ZJDLMUBGCDJNJB-LBPRGKRZSA-N 199.338 2.581 0 40 AFAB O=Cc1ccc(C2CCCCC2)[nH]1 74307125 DJIHMZLKWUQDTR-UHFFFAOYSA-N 177.247 2.875 0 40 AFAB C[C@H]1CC[C@H](N)c2ccccc21 83255027 HPLRBWQBQGXWTA-KWQFWETISA-N 161.248 2.584 0 40 AFAB in-vitro Cc1cc(C)c(/C=C/C(=O)O)c(C)c1 2562222 VNQFOGSHTGKBDN-SNAWJCMRSA-N 190.242 2.710 0 40 AFAB in-vitro C/C=C/C=C/CCC 2564080 NZLCAHVLJPDRBL-VSAQMIDASA-N 110.200 2.919 0 40 AFAB CCOC(=O)[C@@]1(C)CC12CCCCC2 5080270 LZFQSADGORNAOH-LLVKDONJSA-N 196.290 2.910 0 40 AFAB C[C@@](O)(c1cccc(Cl)c1)C1CC1 16932864 ARMDJMJHMSKXQH-NSHDSACASA-N 196.677 2.958 0 40 AFAB CC(C)c1ccc(/C=C/CN)cc1 39104826 AYWACAGFPOEJCG-ONEGZZNKSA-N 175.275 2.782 0 40 AFAB O[C@H](c1ccoc1)c1cccc(F)c1 68890739 JBVCWRVKSDVBEP-NSHDSACASA-N 192.189 2.500 0 40 AFAB CCCn1cc(NCCC(C)C)cn1 256049895 BXFAQTOUENOFPH-UHFFFAOYSA-N 195.310 2.751 0 40 AFAB c1ccc(CCc2cccnc2)cc1 1675465 DXKCYWXEHAMAQW-UHFFFAOYSA-N 183.254 2.867 0 40 AFAB CC[C@@H](C)OC(=O)c1cccc(C)c1 1768485 PMXIMCBOCREIJN-SNVBAGLBSA-N 192.258 2.950 0 40 AFAB CC(=O)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4583027 NGTMQRCBACIUES-UTLUCORTSA-N 166.264 2.648 0 40 AFAB C/C=C/[C@@H]1OC[C@H](c2ccccc2)O1 4804261 LSKYREUSLGULTE-JVOCUKHTSA-N 190.242 2.677 0 40 AFAB CC(C)c1cccc([C@H](C)O)c1 34091810 FZQGJOUJOQNIST-VIFPVBQESA-N 164.248 2.863 0 40 AFAB CCC[C@@](C)(CC)C(=O)OCC 37634170 GCUAKETYEWOPKQ-SNVBAGLBSA-N 172.268 2.766 0 40 AFAB c1cncc([C@H]2CCCS2)c1 39378139 UNDZTSGXNXEERW-SECBINFHSA-N 165.261 2.650 0 40 AFAB Cc1ccc(O)c(C(=O)C(C)C)c1 41200315 MNZGVFSBFGPHCU-UHFFFAOYSA-N 178.231 2.539 0 40 AFAB O[C@H]1CC[C@@]23C=C[C@@]2(CCCC3)C1 45027849 QFYIUKGKAKXHIP-SRVKXCTJSA-N 178.275 2.648 0 40 AFAB CCC(C)(C)c1ccc(CO)cc1 83119380 NYDVJRKFNKWLAO-UHFFFAOYSA-N 178.275 2.867 0 40 AFAB in-vitro CCCCC(=O)Nc1cc(C)ccn1 2053626 RWSCRADRBSLZLW-UHFFFAOYSA-N 192.262 2.519 0 40 AFAB C[C@@H]1CC2(CCCCN2)C[C@H]1C 2522289 GSOHFNIOHIYKON-NXEZZACHSA-N 167.296 2.565 0 40 AFAB CCc1oc2ccccc2c1CNC 4218598 WSXGLBZFVZWEQP-UHFFFAOYSA-N 189.258 2.715 0 40 AFAB in-vitro CCCC(=O)N1[C@H](C)CCC[C@H]1C 5217947 QAOHOUKOXIBDCO-NXEZZACHSA-N 183.295 2.576 0 40 AFAB Cc1ccc(CC(C)(C)O)cc1C 19780392 XPTDRXWWANJBOL-UHFFFAOYSA-N 178.275 2.617 0 40 AFAB CC(C)C(=O)Cc1cccc(F)c1 32007422 SLRVVUUAXRMSPB-UHFFFAOYSA-N 180.222 2.593 0 40 AFAB CC[C@@H](O)c1c(F)cccc1Cl 41204347 DNNYTGFHRGABPE-MRVPVSSYSA-N 188.629 2.923 0 40 AFAB in-vitro Cc1ccc(OCC2CC2)c(C=O)c1 42784139 MEXVVIPGAWDGMK-UHFFFAOYSA-N 190.242 2.596 0 40 AFAB Nc1scnc1-c1ccccc1F 50308005 LWYXLAVHMUDOAR-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB N[C@@H]1CC[C@@H](c2cccc(Cl)c2)C1 57489838 SQVBYSXOQRNRRS-MWLCHTKSSA-N 195.693 2.935 0 40 AFAB CCCc1n[nH]c(SCC(C)C)n1 65587242 ZJKRDDZYOSAPKX-UHFFFAOYSA-N 199.323 2.505 0 40 AFAB Cc1ccncc1[C@@H]1CCCCN1C 72211409 NGHXUILWDVJHRS-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB Cc1cccnc1Oc1cccnc1 1888866882 OZBPHRAODOSPES-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB O=c1oc2ccccc2c2occc12 1403528 PJSRBPQIBGEFRC-UHFFFAOYSA-N 186.166 2.539 0 40 AFAB CC(=O)Cc1cccc2ccccc12 1601985 FGMOPLPOIRMOJW-UHFFFAOYSA-N 184.238 2.971 0 40 AFAB in-vitro CCNc1ccc(OC)c(Cl)c1 19903588 ZXKNAFBMQYJNPM-UHFFFAOYSA-N 185.654 2.780 0 40 AFAB Cc1ccc2c(c1)C(C)(C)CN2 32918352 HMLIEFOXCAUTLD-UHFFFAOYSA-N 161.248 2.698 0 40 AFAB CCC[C@H](O)c1ccc(C)c(F)c1 37465475 QZUWLKISRVAVPF-NSHDSACASA-N 182.238 2.968 0 40 AFAB CC1(C)Cc2ccccc21 68568775 YMWDGMTWTVRXNT-UHFFFAOYSA-N 132.206 2.520 0 40 AFAB COCOc1ccccc1C(C)C 83755812 RMPNGZAIPLMTIN-UHFFFAOYSA-N 180.247 2.793 0 40 AFAB Cc1cc(CC(C)(C)O)cc(C)c1F 95740137 NZGFASCHQCQNHY-UHFFFAOYSA-N 196.265 2.756 0 40 AFAB CC(C)Sc1nsc(Cl)n1 225782786 ITXAWOYAYHLXAW-UHFFFAOYSA-N 194.712 2.692 0 40 AFAB Cc1nc(C2CC(C)C2)cs1 575424337 ZGVIIHUPXMDHPA-UHFFFAOYSA-N 167.277 2.965 0 40 AFAB CCn1c(=S)n(C)c2ccccc21 408657 BLNDCZVBFRVGCN-UHFFFAOYSA-N 192.287 2.729 0 40 AFAB C[C@@H](N)CCc1ccc(Cl)cc1 4169257 FYNLOGUCRBHVEG-MRVPVSSYSA-N 183.682 2.620 0 40 AFAB in-vitro CCOC(=O)/C(C)=C/c1ccc(C)o1 22113285 GYKUPZDLPHUNBO-BQYQJAHWSA-N 194.230 2.554 0 40 AFAB CCCOc1ccc([C@@H](C)N)cc1C 36720566 RFFNZCXWIOSKBI-SNVBAGLBSA-N 193.290 2.804 0 40 AFAB CCC[C@H](O)Cc1ccccc1F 37465522 LYDQLGIDWBPCMB-JTQLQIEISA-N 182.238 2.529 0 40 AFAB COc1cccc([C@H]2C=CCCC2)n1 45028380 DCLCQYQWQBBVGY-JTQLQIEISA-N 189.258 2.914 0 40 AFAB Clc1cccc(-c2ncco2)c1 58519404 KAELCLQNAMTZQP-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB in-vitro N[C@@H](c1cccc(F)c1)C1CCC1 83121382 WYAWCLOFRPRETF-LLVKDONJSA-N 179.238 2.626 0 40 AFAB O=C(O)c1ccc2occ(Cl)c2c1 95630394 BUMRVFSXXVNQMM-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB CCC[C@@H]1CC[Si](C)(C)CO1 195760415 GULWVNWMOQIZOK-SECBINFHSA-N 172.344 2.823 0 40 AFAB COc1cc(OC)cc(C(F)F)c1 225335608 ZVHDLBNNVWRFIS-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB CCCc1ccc(CO)n1[C@@H](C)CC 226025822 SSCAIDXTNSETEP-JTQLQIEISA-N 195.306 2.904 0 40 AFAB C[C@H](O)[C@H]1C[C@H]1c1cccc(Cl)c1 242620149 PUYAOPRTMYNHAD-XROYCOCOSA-N 196.677 2.824 0 40 AFAB C/C=C/C=C/COC(=O)C=C(C)C 5566324 VYUCYAFXDYNKFS-YTXTXJHMSA-N 180.247 2.628 0 40 AFAB CC(C)(C)NCC1CCCCC1 13717591 SQNQWCLRQYIHJI-UHFFFAOYSA-N 169.312 2.955 0 40 AFAB Cc1ccc(C2CCNCC2)cc1C 14629008 UZUYWIIAZWKLMB-UHFFFAOYSA-N 189.302 2.770 0 40 AFAB CCN[C@@H](C)c1ccc(F)cc1F 19509319 RDEOKZSHCDOSEA-ZETCQYMHSA-N 185.217 2.635 0 40 AFAB C[C@H]1COc2cc(Cl)ccc2N1 84767894 FAJYAMFPPKLZNG-LURJTMIESA-N 183.638 2.533 0 40 AFAB CCCCSC(=S)OCC 1665515 CWAHZEUWXSXWGF-UHFFFAOYSA-N 178.322 2.841 0 40 AFAB COc1ccccc1-c1ccncc1 6713892 CLNWUZIVZASETO-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB O=C(C1CCC1)N1CCCCCCC1 20496164 YJTNXOUKHZAXBQ-UHFFFAOYSA-N 195.306 2.579 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1ccc(F)cc1F 34973059 KKVBPWIPDGRNMV-ZJUUUORDSA-N 196.196 2.657 0 40 AFAB Cc1ccsc1[C@H](O)c1ccco1 42731125 LKIGLLXWVBJLCE-SECBINFHSA-N 194.255 2.731 0 40 AFAB Cc1ccc([C@@H](O)C(C)(C)C)o1 78210643 BSFBBLKTFNJLHN-SECBINFHSA-N 168.236 2.668 0 40 AFAB CC1(C)CN[C@@H](c2ccccc2)C1 83963782 ZGBMJAZQZIZYTI-LLVKDONJSA-N 175.275 2.747 0 40 AFAB CC[C@H](C)OCc1cccc(C=O)c1 95738653 SRAZDARRBDUXSV-JTQLQIEISA-N 192.258 2.814 0 40 AFAB Cc1cccc(N(CCF)CCF)c1 1631165 ZRONTTDZOLEQPQ-UHFFFAOYSA-N 199.244 2.740 0 40 AFAB CCC(OC(C)C)OC(C)C 1646253 OMKOEKNZLXINHM-UHFFFAOYSA-N 160.257 2.573 0 40 AFAB CC(C)(C)N1C[C@@H]1c1ccccc1 4775903 MVWNEMYDQHKAFY-JTDNENJMSA-N 175.275 2.842 0 40 AFAB Clc1ccc([C@H]2C=CNCC2)cc1 4916310 XCRABVFIEXLFJQ-JTQLQIEISA-N 193.677 2.931 0 40 AFAB CCCC[C@@H](CC)CN(C)C 5821751 OQADVBLQZQTGLL-SNVBAGLBSA-N 157.301 2.764 0 40 AFAB C[C@H]1CC(C)(C)C[C@](C)(O)C1 17418154 GIRORVJONOZELH-WCBMZHEXSA-N 156.269 2.584 0 40 AFAB CCCSC1Nc2ccccc2N1 20149843 FYWBZBZRUSPPNE-UHFFFAOYSA-N 194.303 2.951 0 40 AFAB CCC1CCC(O)(CC)CC1 37375617 ZSLFBFKIIRRBFC-UHFFFAOYSA-N 156.269 2.728 0 40 AFAB CC(C)[C@@](C)(N)Cc1ccccc1 37380450 USXPAIXRRGBHAA-LBPRGKRZSA-N 177.291 2.603 0 40 AFAB in-vitro Cc1ccncc1C(=O)c1ccccc1 45028983 AACDLDHWFSZMSW-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB CCCCC[C@@H](N)c1cccnc1 53817073 VGGHYIGCVFOYGH-LLVKDONJSA-N 178.279 2.662 0 40 AFAB CC(C)(C)c1cc(N)cs1 71255858 YVPKXWSWHRSVLN-UHFFFAOYSA-N 155.266 2.628 0 40 AFAB CCc1cccc([C@@H]2CCCN2)c1 72201468 LJMKMSWCHRTDCV-LBPRGKRZSA-N 175.275 2.674 0 40 AFAB CCN(CC)Cc1cccn1C1CC1 225308747 FRGQEMOQTJLVGH-UHFFFAOYSA-N 192.306 2.665 0 40 AFAB Clc1ccc([C@@H]2C=CNCC2)cc1 1575725 XCRABVFIEXLFJQ-SNVBAGLBSA-N 193.677 2.931 0 40 AFAB C[C@H]1CSc2ccccc2C1=O 32174466 XCJJYQRFPYKZAU-ZETCQYMHSA-N 178.256 2.611 0 40 AFAB in-vitro CN[C@@H](c1ccc(F)cc1)C(C)C 35117353 WKCRJNJONNNPMZ-LLVKDONJSA-N 181.254 2.742 0 40 AFAB in-vitro Cc1c(Cl)cccc1C[C@@H](C)O 38950193 BSGSYZPPUOURHP-SSDOTTSWSA-N 184.666 2.572 0 40 AFAB CC(=O)c1cc(-c2ccccc2)on1 39263855 UWBLJVQLPPKWSO-UHFFFAOYSA-N 187.198 2.544 0 40 AFAB COC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2C 72207043 DUGPNQRNWSMZIA-PTRXPTGYSA-N 196.290 2.622 0 40 AFAB CC1(C)CCC(C)(CN)CC1 77260907 ZODLBQCWLXDQOX-UHFFFAOYSA-N 155.285 2.552 0 40 AFAB CC(C)(C)[C@H]1CCC[C@H](N)CC1 82025293 JJRUOAOJNGXQNV-UWVGGRQHSA-N 169.312 2.940 0 40 AFAB in-vitro CCc1cccc([C@@H](O)CC)c1 83574208 CKYXBLYZASDZTE-NSHDSACASA-N 164.248 2.692 0 40 AFAB c1ccc(CN2CC3CC(C3)C2)cc1 91692856 LVTBBEDFAJAYQS-UHFFFAOYSA-N 187.286 2.528 0 40 AFAB Cc1ccc(OCCC(C)C)cn1 116529499 ADTZMTRBVQFVPP-UHFFFAOYSA-N 179.263 2.815 0 40 AFAB Cc1cc2[nH]c(=S)n(C)c2cc1C 8410155 DNULZXZYKXNBKC-UHFFFAOYSA-N 192.287 2.853 0 40 AFAB CC(C)(C)[S@@](=O)Nc1ccccc1 34451183 ULKLHUFLBAXTNS-ZDUSSCGKSA-N 197.303 2.561 0 40 AFAB CC(=O)CCc1cncc2ccccc12 70738838 CPJAIQJYYDAEPM-UHFFFAOYSA-N 199.253 2.756 0 40 AFAB CCOc1ccc(S)c(C)c1 95730556 QUXDTMSSRHQVIQ-UHFFFAOYSA-N 168.261 2.682 0 40 AFAB Cc1cc(F)cc(C2([C@H](C)O)CC2)c1 95739181 QIYYDZCZPGNESS-VIFPVBQESA-N 194.249 2.547 0 40 AFAB C/C=C\[C@H]1OC[C@H](c2ccccc2)O1 104367354 LSKYREUSLGULTE-NVJVVVOFSA-N 190.242 2.677 0 40 AFAB CC(C)CCNc1ccnn1C(C)C 256050993 HHNJFLTXXPZCDX-UHFFFAOYSA-N 195.310 2.922 0 40 AFAB Cc1c(F)cccc1C(=O)C(C)C 306617396 QNVOZMBQGHQBQO-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB O=C(O)c1cccc2ccc(F)cc12 1673213 JKYJTIVXICHCJE-UHFFFAOYSA-N 190.173 2.677 0 40 AFAB O=C(O)c1ccc(-c2ccco2)s1 2458575 ZASUJVQPFQRFPQ-UHFFFAOYSA-N 194.211 2.706 0 40 AFAB in-vitro CN[C@H](C)c1nc2ccccc2s1 4206578 DHWUMSIEDZZPHJ-SSDOTTSWSA-N 192.287 2.577 0 40 AFAB in-vitro Fc1ccc(CN2CCCCC2)cc1 6472183 NRXXCFFOTIFBGX-UHFFFAOYSA-N 193.265 2.812 0 40 AFAB Cc1ccccc1NC(C)C 19965031 NKVWOHIEVZXVGP-UHFFFAOYSA-N 149.237 2.815 0 40 AFAB in-vitro O=Cc1ccc(-c2cncs2)cc1 20357635 GDRJJCWOMBAKME-UHFFFAOYSA-N 189.239 2.623 0 40 AFAB c1ccc(Sc2ccccn2)nc1 21999697 AQYNZOSCOWGGTP-UHFFFAOYSA-N 188.255 2.628 0 40 AFAB CCCC(=O)Cc1ccc(C)cc1 32006921 AMNGQQPIRRCPPR-UHFFFAOYSA-N 176.259 2.907 0 40 AFAB C[C@@H](c1ccccc1)[C@H]1CCCNC1 72208088 ZSHYKPWOOMTGRX-AAEUAGOBSA-N 189.302 2.790 0 40 AFAB CC(=O)Sc1ccc(C)cc1C 95730920 VOOIXSSVQSQNCC-UHFFFAOYSA-N 180.272 2.942 0 40 AFAB CC(C)(C)OC(=O)N1[C@@H]2CCCC[C@H]21 100223078 BWBYMNXVYXQBGF-RKDXNWHRSA-N 197.278 2.548 0 40 AFAB CC(C)CNCc1ccn(C(C)C)c1 223692162 PYBJIWDCLKJUSK-UHFFFAOYSA-N 194.322 2.815 0 40 AFAB CCCCC[C@@H]1[C@H](C)CC[C@H]1O 250794173 AASLUBJZRBOXBK-GMTAPVOTSA-N 170.296 2.974 0 40 AFAB CCCC(=O)N[C@@H](C)c1ccccc1 405582 IEXZQIBYHMBUJQ-JTQLQIEISA-N 191.274 2.664 0 40 AFAB CC[C@@H](C)c1ccc(O)c(C=O)c1 2578128 KKECZRYVNIFRRC-MRVPVSSYSA-N 178.231 2.718 0 40 AFAB C1=CN2CC[C@H]1[C@H](c1ccccc1)C2 4101141 XXXSCUCFBYKATL-STQMWFEESA-N 185.270 2.619 0 40 AFAB Cc1c(O)ccc2c1CCCC2 4683477 FRMMUYMRVFIPSC-UHFFFAOYSA-N 162.232 2.579 0 40 AFAB in-vitro CCNc1cccc2c1CCCC2 19906223 XCKCTTHTLKTLNJ-UHFFFAOYSA-N 175.275 2.997 0 40 AFAB N[C@H]1C[C@@H]1c1cccc2ccccc12 37381542 QSBCZQISIPLNNT-OLZOCXBDSA-N 183.254 2.654 0 40 AFAB CCN1CCCC[C@@H]1c1ccccn1 72210982 WDVWXEBYXBYDKI-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB Brc1cccc2c1CC2 136839702 QXYMGOJETAWACL-UHFFFAOYSA-N 183.048 2.548 0 40 AFAB c1ccc([C@@H]2C[C@H]2c2cc[nH]n2)cc1 575424449 ZXRHVGJRWVSMPI-WDEREUQCSA-N 184.242 2.681 0 40 AFAB CC(C)COC(=O)N1CCCC[C@@H]1C 17013231 YJGHXAAOOCZQDD-JTQLQIEISA-N 199.294 2.653 0 40 AFAB CC(C)CN[C@H]1CCc2ccccc21 19883089 WHDRDJFAIDMMND-ZDUSSCGKSA-N 189.302 2.920 0 40 AFAB CCCCc1ccsc1C=O 34497556 NQJJSJLPJFVZHC-UHFFFAOYSA-N 168.261 2.903 0 40 AFAB CC(=O)CSc1cccc(C)c1 40696574 MEIMGIPOFQKSAB-UHFFFAOYSA-N 180.272 2.676 0 40 AFAB Clc1cc(C2CC2)nc(C2CC2)n1 44119408 SRWQUYSMZJCDCN-UHFFFAOYSA-N 194.665 2.885 0 40 AFAB in-vitro CO[C@@H](c1cccc(N)c1)C(C)C 72210075 NQWYAAFPZBHQSL-LLVKDONJSA-N 179.263 2.612 0 40 AFAB Cc1cccnc1NC[C@H]1CC[C@H]1C 256050433 DZVJHWOAAAAPTA-MWLCHTKSSA-N 190.290 2.848 0 40 AFAB CC[C@]1(C)CC[C@@H](C)[C@H](OC)O1 1104488 ZPFYNSQUNAZKET-OPRDCNLKSA-N 172.268 2.574 0 40 AFAB CC(C)CC(=O)N(C)c1ccccc1 1662593 YLXIWSXSEAJEMI-UHFFFAOYSA-N 191.274 2.696 0 40 AFAB C[C@H](CCC(=O)O)Cc1ccccc1 3852231 OAAIFCQAOVCUKT-SNVBAGLBSA-N 192.258 2.730 0 40 AFAB CC(C)CC1(N)CCCCC1 37376675 LFMNSOQARGBPRA-UHFFFAOYSA-N 155.285 2.694 0 40 AFAB NCC1(c2ccccc2Cl)CCC1 44269636 KNKTVPIXEOLSNL-UHFFFAOYSA-N 195.693 2.720 0 40 AFAB in-vitro CNC[C@H]1C[C@H]1c1cc(C)cc(C)c1 54590169 FMMDFZNAQQVFOL-OLZOCXBDSA-N 189.302 2.626 0 40 AFAB CCCSc1nc(C(C)(C)C)n[nH]1 58439411 WVTIBAWDRYHTAV-UHFFFAOYSA-N 199.323 2.604 0 40 AFAB Cc1cc(C(=O)C(F)F)ccc1F 95917024 KMYSADILTJBKDJ-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB CCc1ccc(C(=O)O)n1[C@H](C)CC 226022087 BHHSOPSVOCRODC-MRVPVSSYSA-N 195.262 2.720 0 40 AFAB CCC(=O)c1cnc2c(c1)CCCC2 242498438 HEFZQSKSUMJVBP-UHFFFAOYSA-N 189.258 2.553 0 40 AFAB CCCCNc1cn(C(C)C)nc1C 256055173 ZOACDVBEVMSGJI-UHFFFAOYSA-N 195.310 2.984 0 40 AFAB Cn1ccc(=S)c2ccccc21 179467 UHFHXGARFLWEAF-UHFFFAOYSA-N 175.256 2.908 0 40 AFAB Cc1ccc2ccc(O)cc2c1 1569526 DNCGBNFOSLTQQB-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB Cc1ccc(NC(C)C)cc1F 19956035 DDOHJVGDIOHVST-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CCNc1ccc(C(F)(F)F)cn1 20560515 XUEZJBROUSKOGC-UHFFFAOYSA-N 190.168 2.532 0 40 AFAB CNc1ccc(F)c(Cl)c1 32005921 FGXNONLCHGSBJS-UHFFFAOYSA-N 159.591 2.521 0 40 AFAB in-vitro CC(C)Oc1cccc([C@@H](C)O)c1 35627763 LBNKLYCKUMWXNX-SECBINFHSA-N 180.247 2.527 0 40 AFAB in-vitro CCC(CC)Nc1ccccc1CO 37133878 LUBCCWSWMRNVQF-UHFFFAOYSA-N 193.290 2.779 0 40 AFAB Cc1cnccc1[C@H]1CCCCN1C 72219528 MXJWFYXCWJHMPH-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CCCCCNCC1(COC)CCC1 96515653 IJUJMJRQGGWYKX-UHFFFAOYSA-N 199.338 2.583 0 40 AFAB C[C@H](O)c1ccc(-n2cccc2)cc1 1393543 IADAUMAMSILNIE-JTQLQIEISA-N 187.242 2.531 0 40 AFAB c1ccc2c(c1)cc[n+]1ccsc21 1648624 GQHKFCIZFVPYBP-UHFFFAOYSA-N 186.259 2.640 0 40 AFAB CNc1ccc2ccccc2c1 2513733 IJNQJQRKLLCLMC-UHFFFAOYSA-N 157.216 2.882 0 40 AFAB in-vitro Cc1ccc(-n2c(C)ccc2C=O)cc1 9261656 YGJKQMXAYDLDMH-UHFFFAOYSA-N 199.253 2.907 0 40 AFAB C[C@@H](N)[C@@H]1C[C@@H]1c1cccc(Cl)c1 20594514 RBMUGDYILSYZJC-PPKCKEKNSA-N 195.693 2.791 0 40 AFAB Cc1ccc(C(=O)C2CC2)s1 36942736 VZXZKBMONKYBTN-UHFFFAOYSA-N 166.245 2.649 0 40 AFAB c1ccc(NCC2CCC2)cc1 37927648 NKLFLMIOOKWFHK-UHFFFAOYSA-N 161.248 2.899 0 40 AFAB in-vitro CO[C@@H]1CCCC[C@@H]1CCNC(C)C 85396299 KICFODGFWINIMH-VXGBXAGGSA-N 199.338 2.580 0 40 AFAB CC(C)[C@@H](C)N[C@H]1C[C@H]2CC[C@H]1C2 101617103 SCQPNHBDFCWGNA-RHYQMDGZSA-N 181.323 2.809 0 40 AFAB CC(C)(C)c1ccc(C(=O)O)cc1F 200824262 QPCXHNKGIHFBJQ-UHFFFAOYSA-N 196.221 2.821 0 40 AFAB CCC[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711252 FPZJRYOFJIOFTI-SKDRFNHKSA-N 192.306 2.732 0 40 AFAB CN1C(=S)c2ccccc2C1(C)C 408731171 KYUMQWMRVIPNRH-UHFFFAOYSA-N 191.299 2.543 0 40 AFAB FC(F)c1cc2cc[nH]c2cn1 575628924 GKBYOQZOTUIJEX-UHFFFAOYSA-N 168.146 2.501 0 40 AFAB Cc1ccc(C)c2ncccc12 2035995 VVLZEQKZPNOPNS-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB biogenic,in-vitro CCCCCOc1ccccc1CO 20032820 JSMXDDZJCPGXFZ-UHFFFAOYSA-N 194.274 2.748 0 40 AFAB CC(C)C1(O)C2CC3CC(C2)CC1C3 34925586 ZYAFZSLKABJJJQ-UHFFFAOYSA-N 194.318 2.830 0 40 AFAB CCOC(=N)c1ccccc1Cl 37928142 YDXVOCXVQXQYPX-UHFFFAOYSA-N 183.638 2.702 0 40 AFAB Clc1cccc2c1SCCN2 91305497 ZKWRGTXGIWMERM-UHFFFAOYSA-N 185.679 2.858 0 40 AFAB Cc1ccc(-c2csnn2)cc1C 952963447 SOPFMLSHLBCSPA-UHFFFAOYSA-N 190.271 2.822 0 40 AFAB CC(C)[C@@H](C)NCCc1cccs1 19949012 JHAZISJORYLINQ-SNVBAGLBSA-N 197.347 2.925 0 40 AFAB Cc1ccccc1[C@@H](C)NC1CC1 22143825 DPLSJGRTAUARNN-SNVBAGLBSA-N 175.275 2.808 0 40 AFAB Cc1cc(C)c2c(C=O)c[nH]c2c1 42689548 NOIHGGOSCVUESP-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB CC(C)[C@H]1C[C@H](O)c2ccccc21 82618528 UAUSFZLVYDLYSY-NEPJUHHUSA-N 176.259 2.863 0 40 AFAB c1cnc2ccc3c(c2c1)CCCO3 85399836 XISXLEDFZWEVRP-UHFFFAOYSA-N 185.226 2.560 0 40 AFAB CC(=O)c1cnc(-c2ccccc2)o1 90759370 RXNJGAITOPHPKQ-UHFFFAOYSA-N 187.198 2.544 0 40 AFAB in-vitro Cc1ccc2c(c1)nc1n2CCCC1 95922536 OAJUTTWFCQIPMQ-UHFFFAOYSA-N 186.258 2.681 0 40 AFAB CC[C@@H](C)n1c(C)cc(CO)c1C 223696536 HJDYHCWTEANGHU-MRVPVSSYSA-N 181.279 2.568 0 40 AFAB CCCCn1cccc1C1=NCCC1 225307249 ZNKJCVUHLXDTIW-UHFFFAOYSA-N 190.290 2.871 0 40 AFAB CCc1cc(N)cc(Cl)c1N(C)C 226315887 KDBBXRJIXPIMHD-UHFFFAOYSA-N 198.697 2.551 0 40 AFAB FC(F)c1scnc1Cl 575629546 ZYZCALPVJTYIKW-UHFFFAOYSA-N 169.583 2.734 0 40 AFAB CC(=O)O[C@H](C)c1ccc(Cl)cc1 1732393 KQFZVTRQXBBBQF-SSDOTTSWSA-N 198.649 2.964 0 40 AFAB CC(=O)O[C@H]1CC[C@H]2CCCC[C@@H]2C1 4578277 XKCLIPLFEJSOAT-UTUOFQBUSA-N 196.290 2.908 0 40 AFAB C[C@@H]1CCCN(C(=O)CC(C)(C)C)C1 5672553 RZIHYGLXGZVMEK-SNVBAGLBSA-N 197.322 2.681 0 40 AFAB CCSCc1ccc(C(=O)O)cc1 19869535 BPZWKXQRFALHHD-UHFFFAOYSA-N 196.271 2.638 0 40 AFAB in-vitro CC[C@H](N)c1ccccc1OC(C)C 22222142 XTHVEYUDDDARPP-NSHDSACASA-N 193.290 2.884 0 40 AFAB CC/C=C\CC[C@@H]1CCCC(=O)O1 44710258 UJHDFCVFLRPEJQ-UMBAGQNISA-N 182.263 2.829 0 40 AFAB endogenous,in-man CCc1ccc([C@H]2C[C@H]2CNC)cc1 54588330 LUGUNIIYYWWOQK-QWHCGFSZSA-N 189.302 2.572 0 40 AFAB CC(C)Cc1ccc(C[C@@H](C)O)cc1 80342259 QPWJPZLAPHLWDU-LLVKDONJSA-N 192.302 2.808 0 40 AFAB CC[C@@H](O)Cc1cccc(Cl)c1C 96543543 LZVBDGMOXQHTFI-SNVBAGLBSA-N 198.693 2.962 0 40 AFAB C[C@@H]1CC(C)(C)Cc2oncc21 575423603 GRNDQPDJPRARGW-SSDOTTSWSA-N 165.236 2.751 0 40 AFAB Clc1cccc([C@@H]2CCCNC2)c1 2577379 DQIABPVPOGBDGH-SNVBAGLBSA-N 195.693 2.807 0 40 AFAB C[C@@H]1C[C@@H](c2ccccc2)O[C@H](C)O1 4863262 UHICLWNLEIHLGS-FOGDFJRCSA-N 192.258 2.899 0 40 AFAB CCC(=O)c1c(F)cc(F)cc1F 5225479 XUIWCYLHECDQQL-UHFFFAOYSA-N 188.148 2.697 0 40 AFAB in-vitro Cc1cc(C)cc(C(C)(C)O)c1 19801467 UCRQQAQWMSPPFY-UHFFFAOYSA-N 164.248 2.531 0 40 AFAB CCCC(=O)Nc1cc(F)ccc1C 33002183 UECWMMHEZKSJLN-UHFFFAOYSA-N 195.237 2.873 0 40 AFAB C=Cc1ccc2c(c1)C=C2 55168390 UIJKVOGFQPSFQN-UHFFFAOYSA-N 128.174 2.813 0 40 AFAB C=Cc1ccc(NC2CC2)nc1C 72224864 GNWIIIKBAWILCG-UHFFFAOYSA-N 174.247 2.607 0 40 AFAB C/C=C(\C)O/C(C)=C/C 78838683 NYISWSPNAWMMJZ-KQQUZDAGSA-N 126.199 2.850 0 40 AFAB Cc1ccc(C)c(C2([C@H](C)O)CC2)c1 84350481 CUVXWCZJVMBCMK-NSHDSACASA-N 190.286 2.716 0 40 AFAB C=C1OC(C)(C)c2ccccc21 5003536 IPLMLCNYHKJYQR-UHFFFAOYSA-N 160.216 2.923 0 40 AFAB CC[C@H](C)CNCCc1cccs1 20091109 PBJBIXJGHSBHCY-JTQLQIEISA-N 197.347 2.926 0 40 AFAB CCc1ccc(CC)c([C@H](C)N)c1 36720612 RSHVNCOHDCVMIT-VIFPVBQESA-N 177.291 2.831 0 40 AFAB CCCC/C=C/OCC 37633150 QLKAZAWKFWEVLH-BQYQJAHWSA-N 128.215 2.727 0 40 AFAB CCn1cc(N[C@H]2CCC[C@@H]2C)cn1 83390279 KKOUZSFDLKOJCK-ONGXEEELSA-N 193.294 2.504 0 40 AFAB COc1ccc2[nH]ccc2c1Cl 96379364 LQWRYYUMZJGPDF-UHFFFAOYSA-N 181.622 2.830 0 40 AFAB in-vitro CCC(C)(C)[C@H]1CC[C@H](O)CC1 100023116 VDQZABQVXYELSI-AOOOYVTPSA-N 170.296 2.974 0 40 AFAB Cc1cc(C)c(-n2ccnc2)c(C)c1 115616945 XEFLCLZQKDDENB-UHFFFAOYSA-N 186.258 2.798 0 40 AFAB N=C(N)c1cccc(-c2ccccc2)c1 1437951 XIUZVALKFSSETK-UHFFFAOYSA-N 196.253 2.638 0 40 AFAB CC(C)[C@H](C)NC1CCCCC1 19879046 RWKJGJABTAHECS-JTQLQIEISA-N 169.312 2.953 0 40 AFAB CCC[C@H](O)c1ccc(OCC)cc1 36156980 YABCJXCSJAIHMS-LBPRGKRZSA-N 194.274 2.919 0 40 AFAB C1=C[C@@H](c2ccccn2)CCC1 39273682 FKSFVJLLSHTOTH-SNVBAGLBSA-N 159.232 2.905 0 40 AFAB C[C@@H](N)c1cc2c(s1)CCCC2 82163994 NFZGOIWICQUNQQ-SSDOTTSWSA-N 181.304 2.647 0 40 AFAB in-vitro Cc1cc2ncccc2cc1F 85399594 OANZAFJYQZWNGP-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB C[C@@H]1C(C)(C)[C@@H]2CC[C@]1(C(=O)O)C2 103611478 FMKMKFNTVVWXLE-XLDPMVHQSA-N 182.263 2.533 0 40 AFAB CC[C@@H](C)NCCc1cccs1 19949427 QZTBJMXIUFWSPT-SECBINFHSA-N 183.320 2.679 0 40 AFAB c1ccc2ncc(C3=NCCC3)cc2c1 22115636 JTSZXWQRKVSDGT-UHFFFAOYSA-N 196.253 2.818 0 40 AFAB Cc1cccc(CCNCC(C)C)c1 36154515 JIDXEYJPXUKZRQ-UHFFFAOYSA-N 191.318 2.783 0 40 AFAB NC(C1CCCC1)C1CCCC1 37756676 YVMKSEXXHXATPQ-UHFFFAOYSA-N 167.296 2.694 0 40 AFAB in-vitro O=C(O)CC/C=C\c1ccc(F)cc1 71609434 RFDQZGBDIZQZKE-IWQZZHSRSA-N 194.205 2.704 0 40 AFAB Cc1ccc([C@@H](C)N)c(Cl)c1 83593029 PJFZTYSTOJIEFB-SSDOTTSWSA-N 169.655 2.668 0 40 AFAB CO[C@H](C)CCC(=O)c1ccccc1 91366116 WXAMMBLLEGRMRG-SNVBAGLBSA-N 192.258 2.684 0 40 AFAB C[C@H](O[C@@H]1CCOC1)c1ccccc1 1223445732 PYYKEKLHDMGRCV-CMPLNLGQSA-N 192.258 2.553 0 40 AFAB CC[C@@H](C)CCCCC(=O)O 2040418 GPOPHQSTNHUENT-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB O=C(O)/C=C\SCc1ccccc1 17023654 PILARZPCBNUNMH-SREVYHEPSA-N 194.255 2.518 0 40 AFAB Cc1cc(C)c(CNC2CC2)c(C)c1 22144516 GWMIUBISBKOQCE-UHFFFAOYSA-N 189.302 2.864 0 40 AFAB Cc1ccnc2ccsc12 32190007 FTPYETOWPNDAOE-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB CCN[C@@H](C)c1cccc(OCC)c1 34822231 ONYHIRVBPSYUPB-JTQLQIEISA-N 193.290 2.756 0 40 AFAB COc1ccc2c(c1)[C@H](C)CCN2 82398205 WSXJCQQQJYCHBR-MRVPVSSYSA-N 177.247 2.614 0 40 AFAB CC1CC(CNCc2ccccc2)C1 85393995 XIRMVZXOMWGWEV-UHFFFAOYSA-N 189.302 2.822 0 40 AFAB Cc1c2c(nc3ccccc13)CCOC2 225816868 AZNNBFSNEGBBMV-UHFFFAOYSA-N 199.253 2.616 0 40 AFAB CCCc1c(O)ccc(C)c1C 1587643 DUJANZNQQNERGX-UHFFFAOYSA-N 164.248 2.962 0 40 AFAB COc1cc2c(cc1C(C)C)C(=O)C2 3847828 DJKCUXPEWAXACJ-UHFFFAOYSA-N 190.242 2.557 0 40 AFAB C[C@H]1C(=O)CC[C@H]2CCCC[C@@H]21 4916454 OATKSURGQMWHRL-OPRDCNLKSA-N 166.264 2.792 0 40 AFAB O=Nc1ccc(Cl)cc1 5328624 IEYSGPZUULPJPQ-UHFFFAOYSA-N 141.557 2.738 0 40 AFAB in-vitro CC[C@@H](C)CC(=O)c1ccccn1 34079522 WVHFATGEYVXGFN-SECBINFHSA-N 177.247 2.701 0 40 AFAB CCSCC(=O)c1ccccc1F 37353180 OLRJBZYEYNOJQN-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB CCCC/C=C\CCCC(=O)O 38642648 UJUXUEKQHBXUEM-WAYWQWQTSA-N 170.252 2.988 0 40 AFAB CCCCNC(=O)c1ccccc1C 1768489 FVLWAEUVDNUECG-UHFFFAOYSA-N 191.274 2.525 0 40 AFAB CCCCC(=O)Nc1ccccc1O 2057790 CPDBTXJFQVMXCM-UHFFFAOYSA-N 193.246 2.521 0 40 AFAB CC[C@H](C)NC(=O)c1ccc(C)s1 12884442 WIIJLMLJCXJJLV-ZETCQYMHSA-N 197.303 2.585 0 40 AFAB CC(C)(C)NCc1cccc(F)c1 21958440 XCGBDYPASWCFLR-UHFFFAOYSA-N 181.254 2.714 0 40 AFAB in-vitro CC(C)COc1ccc(Cl)c(N)c1 32009844 ZWELZNPBMIBQMD-UHFFFAOYSA-N 199.681 2.957 0 40 AFAB COc1cccc2nc(C)ccc12 34484447 OQPWQOOLGQWRAL-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB in-vitro CC[C@H]1CC[C@H](CCC(=O)O)C1 43409586 WVRFSLWCFASCIS-DTWKUNHWSA-N 170.252 2.678 0 40 AFAB CCc1ccc(O)c(C(=O)C2CC2)c1 52068512 DGNAJVAWILDFLL-UHFFFAOYSA-N 190.242 2.547 0 40 AFAB Cc1cccc(-c2ccccc2N)n1 71614014 DIAYGFSZDWSEIM-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB O=C(O)c1ccc2ccccc2c1F 75914851 XKFQSLSAPMCGQS-UHFFFAOYSA-N 190.173 2.677 0 40 AFAB Cc1cn(C(C)C)nc1C(F)F 408715268 AJUXSZCWXBUKDI-UHFFFAOYSA-N 174.194 2.710 0 40 AFAB Oc1cccc2c1O[C@@H]1CCCC[C@@H]21 1857793928 XOWRAZMTMKWPJG-GZMMTYOYSA-N 190.242 2.811 0 40 AFAB C1CCC2(CC1)CC2 2528251 FOEYMRPOKBCNCR-UHFFFAOYSA-N 110.200 2.731 0 40 AFAB NC[C@H](c1ccccc1)C1CCC1 19726217 RMOURVVMAJAXGD-GFCCVEGCSA-N 175.275 2.529 0 40 AFAB CC[C@@H](C)Nc1ccc2c(c1)OCO2 19966359 MIUUMCUZCKSULZ-MRVPVSSYSA-N 193.246 2.626 0 40 AFAB C[C@@]1(c2ccc(Cl)cc2)CCNC1 51955031 IVXXPGPWYARBMZ-LLVKDONJSA-N 195.693 2.591 0 40 AFAB CCOc1cccc2c(O)cccc12 71256839 GFXOVMFSDVWIOO-UHFFFAOYSA-N 188.226 2.944 0 40 AFAB CCC1CCC([C@H](F)C(=O)O)CC1 88157258 LKOYUWFQIZCOSG-HACHORDNSA-N 188.242 2.626 0 40 AFAB O=C(O)C/C1=C\CCCCCC1 103823204 GMYQXMNHRFIHNS-TWGQIWQCSA-N 168.236 2.742 0 40 AFAB CCCCC[C@@H]1OC(=O)C[C@H]1C 4748370 LOQFOBUZYRBURV-BDAKNGLRSA-N 170.252 2.518 0 40 AFAB Clc1cc(Cl)c2[nH]cnc2c1 4772105 GXODJLJFIYQDEC-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB Cc1ccc2c(C(=O)O)csc2c1 6296335 LGPZMCSOENSZPL-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB in-vitro Cc1ccc(C(C)(C)C)cc1C(=O)O 7023231 XEFUEHGHNVEHAZ-UHFFFAOYSA-N 192.258 2.991 0 40 AFAB CCCN[C@@H](C)c1ccccc1OC 19513590 QTUOYYFCEHNZOD-JTQLQIEISA-N 193.290 2.756 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@H]1c1ccccc1C 31829271 OUOGZHIFYZWRMC-RYUDHWBXSA-N 174.243 2.688 0 40 AFAB O=C(O)[C@H]1CCCCc2ccccc21 34373518 IWWVDVJJFIJZQE-NSHDSACASA-N 190.242 2.581 0 40 AFAB in-vitro CC(C)CC(CC(C)C)C(=O)O 36404360 NWOZQMMUMYBPML-UHFFFAOYSA-N 172.268 2.779 0 40 AFAB Nc1cccc(C2CCC2)c1 72193160 CJJBVKSLLOQPKD-UHFFFAOYSA-N 147.221 2.536 0 40 AFAB in-vitro CCC[C@H](OC)c1ccc(CN)cc1 85391598 YWOLGDIMQCBGJX-LBPRGKRZSA-N 193.290 2.633 0 40 AFAB CCCNCC[C@H]1CCCC[C@@H]1OC 85396285 AUCMTFCUYMMYEM-NEPJUHHUSA-N 199.338 2.581 0 40 AFAB CCC(CC)c1ccc(C(=O)O)o1 107170425 GSFFLIRVMHEMSY-UHFFFAOYSA-N 182.219 2.881 0 40 AFAB CCCC/C=C/C(C)=C/C(=O)O 149896138 MNOXTJDQPGMXIM-BLHCBFLLSA-N 168.236 2.764 0 40 AFAB CC1(C)C[C@H](F)C[C@@H](CC(=O)O)C1 219683158 QUYZHUYZSUIAFK-JGVFFNPUSA-N 188.242 2.626 0 40 AFAB OCc1ccc(CC2CCCCC2)[nH]1 226024459 ZIKZCBVDEWKDKI-UHFFFAOYSA-N 193.290 2.630 0 40 AFAB Cc1cc(F)c(C(C)(F)F)cc1N 1857795176 QZLQIDKLFCNRCG-UHFFFAOYSA-N 189.180 2.828 0 40 AFAB CCC(C)(Cl)Cl 2170335 BSRTYNDWQXVCKR-UHFFFAOYSA-N 127.014 2.590 0 40 AFAB CCCC(=O)NC1CCCCCC1 5417374 NIMOXWDSMZPHMM-UHFFFAOYSA-N 183.295 2.626 0 40 AFAB Cc1ccc(CNC(C)(C)C)cc1 8550074 BTOKYMQGPPWSTM-UHFFFAOYSA-N 177.291 2.883 0 40 AFAB C/C(=C\C=C\c1ccccc1)C(=O)O 12410362 WHEIBFYABJHSOM-NXZHAISVSA-N 188.226 2.731 0 40 AFAB CC(C)c1ccncc1Cl 21981997 RSCZXKBJQCTPCI-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB Cc1ccc2scc(C(=O)O)c2c1 39305764 QDDGDCHXGAATCK-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB c1ccc2c(c1)CCC[C@@H]2[C@@H]1CO1 59296225 SRFHPPKLAORVBB-RYUDHWBXSA-N 174.243 2.505 0 40 AFAB CC[C@@H](O)c1cc(C)c(F)c(C)c1 83685338 QUMHEPZOIUCQAU-SNVBAGLBSA-N 182.238 2.886 0 40 AFAB Cc1cc(C)c(C=O)c(OC(C)C)c1 96526198 UZUHTLJFUUTJSR-UHFFFAOYSA-N 192.258 2.903 0 40 AFAB C[C@H](N)[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]2C1 100740555 ZBDYDVOVTKTDRB-MTVMDMGHSA-N 179.307 2.550 0 40 AFAB C[C@@H](Oc1ccccc1Cl)[C@@H]1CO1 164841353 VNKMVQTZPCWYNB-XCBNKYQSSA-N 198.649 2.506 0 40 AFAB CCC[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825829 FPZJRYOFJIOFTI-JOYOIKCWSA-N 192.306 2.732 0 40 AFAB CCC[C@H](C)N[C@@H]1CSC1(C)C 388462053 HBQJGPXJGAKLGT-DTWKUNHWSA-N 187.352 2.659 0 40 AFAB O=C(O)[C@@H]1CCC[C@@H]1c1ccccc1 1594452 CINPEFPDYGSEDP-GHMZBOCLSA-N 190.242 2.655 0 40 AFAB COc1cc(C)c2ccccc2n1 1672497 QILUVAHCFWCERZ-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB CCc1ccc2ccccc2n1 5140320 XCIZVKSCLVSDHN-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB in-vitro c1ccc(C2CCOCC2)cc1 6096081 ONWZSVWXPXFCBR-UHFFFAOYSA-N 162.232 2.581 0 40 AFAB C/C=C\c1nc2ccccc2[nH]1 8652231 LGWRNIXKHGASPF-DJWKRKHSSA-N 158.204 2.596 0 40 AFAB O=C(O)c1cccc2c1CCCCC2 23508969 OLBPEMPWWWWKHB-UHFFFAOYSA-N 190.242 2.654 0 40 AFAB Cn1c(=S)[nH]c2cc(Cl)ccc21 28639990 WLOTVFRYXAJOSM-UHFFFAOYSA-N 198.678 2.889 0 40 AFAB CC(C)C(=O)NCCCC1CCCC1 32764938 BORZNGAKAHXXAP-UHFFFAOYSA-N 197.322 2.729 0 40 AFAB Cc1cc(Cl)c(C=O)c(Cl)n1 34427682 QUHJCWDZCMZQFW-UHFFFAOYSA-N 190.029 2.509 0 40 AFAB CC(=O)c1cc(C)cc(Cl)c1 43501982 MXOVFHVTKQDYHA-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB C[C@H](c1ccccc1)C1CCNCC1 62951108 PRBPNRNFONDOOD-LLVKDONJSA-N 189.302 2.790 0 40 AFAB CC(C)(C)[C@H](C(=O)O)C1CCCC1 82877428 UXRVXFFPRGIEMZ-VIFPVBQESA-N 184.279 2.924 0 40 AFAB CCn1ncc2c1CC(C)(C)C[C@@H]2C 575424351 KBMOYXWSWVXJRT-VIFPVBQESA-N 192.306 2.979 0 40 AFAB CC(C)(C)Oc1cc(F)ccc1C=O 709905903 MWNSSTYSPJTNRA-UHFFFAOYSA-N 196.221 2.816 0 40 AFAB CCc1cc2ccccc2c[n+]1CC 984324 TWSMNXKCKDPAEY-UHFFFAOYSA-N 186.278 2.710 0 40 AFAB CCCC(=O)C1CCCC1 1683928 GUXITNMMJFSULS-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB in-vitro CN[C@H](C)CCc1ccc(Cl)cc1 11631384 CXQAZNMORXHYOX-SECBINFHSA-N 197.709 2.881 0 40 AFAB Cc1nccn1[C@H](C)c1ccccc1 13281814 CILDGVODBJAMGO-SNVBAGLBSA-N 186.258 2.801 0 40 AFAB in-man Nc1ccc(OCC2CC2)c(Cl)c1 19870501 KXRNVHQPIZQVTB-UHFFFAOYSA-N 197.665 2.711 0 40 AFAB CCNCc1ccccc1OC(C)C 33432870 RZYMQDNWTTYZLM-UHFFFAOYSA-N 193.290 2.583 0 40 AFAB CCC(=O)[C@@H](C)Oc1ccc(C)cc1 71916003 DRCDLABWSDTWGS-SNVBAGLBSA-N 192.258 2.741 0 40 AFAB Fc1cccc2c(Cl)noc12 82046552 SFPXHGXIKAOVTL-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB C/C=C(C)\C=C\C 83333150 KOXWOWPVSGRFCZ-GUBXDBFYSA-N 96.173 2.529 0 40 AFAB FC(F)(F)c1cccnc1C1CC1 91692435 QVRMEHSGXZJHIK-UHFFFAOYSA-N 187.164 2.978 0 40 AFAB CC(=O)c1coc2ccc(C)cc12 96862946 QEXUWLGBBGAEEI-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB CCN(CC)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@]23CC 100926533 WSNIIOHKULYGRI-VEGXAWMVSA-N 193.334 2.763 0 40 AFAB O=C(c1ccccc1)C12CC3C[C@H]1[C@@H]2C3 104129970 YTGRLHYXDOUEOZ-VDTJRNOFSA-N 198.265 2.915 0 40 AFAB CCC[C@@H](C)N[C@H]1CSC1(C)C 388462048 HBQJGPXJGAKLGT-BDAKNGLRSA-N 187.352 2.659 0 40 AFAB O=C(O)[C@@H]1CCC[C@H]1c1ccccc1 1594453 CINPEFPDYGSEDP-WDEREUQCSA-N 190.242 2.655 0 40 AFAB C[C@H]1CCN[C@H](c2ccccc2)C1 1675457 BZDIWFHRNXDPHC-JQWIXIFHSA-N 175.275 2.747 0 40 AFAB CCCC(=O)Oc1ccc(C)cc1 1684273 RRXBRABFDRJAPX-UHFFFAOYSA-N 178.231 2.701 0 40 AFAB Cc1cccc(O)c1C(C)(C)C 5782381 SDJUKATYFRSDAS-UHFFFAOYSA-N 164.248 2.998 0 40 AFAB CC(C)CCOc1ccc(F)cc1N 14629837 CJLRSACOKGOKTG-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB O=C(O)C1(c2cccs2)CCCC1 16837746 CZCLTIDPEQAYOD-UHFFFAOYSA-N 196.271 2.645 0 40 AFAB in-vitro CCN[C@@H](C)c1ccc(C)cc1C 19441071 ACRJWXGAKGXBGN-NSHDSACASA-N 177.291 2.974 0 40 AFAB C[C@@H](N)[C@@H]1C[C@@H]1c1ccccc1Cl 20391895 UKRJLUKQGRFAPQ-FKTZTGRPSA-N 195.693 2.791 0 40 AFAB Cc1cc(-c2ccccc2)cc(=O)o1 22004991 WPYCHKSDNQTWOF-UHFFFAOYSA-N 186.210 2.615 0 40 AFAB Cc1ccc(N)c(C(C)(C)C)c1 32152126 MNPOGGDABVIFEM-UHFFFAOYSA-N 163.264 2.875 0 40 AFAB CCC[C@@H](O)c1ccc(OC)cc1C 41043134 SBJQFSHLJONUEU-GFCCVEGCSA-N 194.274 2.837 0 40 AFAB CCc1ccc([C@@H]2C[C@@H]2CNC)cc1 54588323 LUGUNIIYYWWOQK-OLZOCXBDSA-N 189.302 2.572 0 40 AFAB CCSc1ccc(F)cc1OC 95729733 VIUNEJBNBGQBLZ-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB Fc1ccccc1-c1noc(Cl)n1 95917947 SGIXUDYJVLXHJP-UHFFFAOYSA-N 198.584 2.529 0 40 AFAB in-vitro CCc1nc(C(F)F)c(Cl)[nH]1 575629147 KJCNYKOUAARXFU-UHFFFAOYSA-N 180.585 2.563 0 40 AFAB C[C@@H]1C=[N+](C(C)(C)C)C[C@H](C)C1 1662166 IFMKLCAOXIUUNM-VHSXEESVSA-N 168.304 2.544 0 40 AFAB O[C@H]1CCC[C@H](c2ccccc2)C1 1715999 YXBPBFIAVFWQMT-RYUDHWBXSA-N 176.259 2.705 0 40 AFAB Cc1cc(C)c2c(C)cc(=O)oc2c1 2386198 PUBIEFXQKSKEBE-UHFFFAOYSA-N 188.226 2.718 0 40 AFAB in-vitro O=C(O)c1csc(Cl)c1Cl 3844201 BXCIVCFRSLPEFH-UHFFFAOYSA-N 197.042 2.753 0 40 AFAB O[C@@]12CCCCC[C@@H]1c1ccccc12 3847724 JMTSXWGSSWFYNM-YPMHNXCESA-N 188.270 2.936 0 40 AFAB CCOC(=O)CC1CCCCCC1 12359098 WBZGWMNNCXEKSC-UHFFFAOYSA-N 184.279 2.910 0 40 AFAB in-vitro CC[C@@H](C)Nc1cccc(OC)c1 19772162 KKZIEMDVGFASBI-SECBINFHSA-N 179.263 2.906 0 40 AFAB CN[C@H](C)c1cc(C)ccc1C 20264093 CLRVCFPXUGBNQC-SNVBAGLBSA-N 163.264 2.584 0 40 AFAB in-vitro CC(C)(C)[C@@H]1CCC[C@@H](N)C1 34113848 NRYTZIDIUVATMI-RKDXNWHRSA-N 155.285 2.550 0 40 AFAB CCCCOc1ccccc1[C@@H](C)O 35626775 VOVQHRQJFJTAKW-SNVBAGLBSA-N 194.274 2.919 0 40 AFAB NCC1(Cc2ccccc2Cl)CC1 71507248 SYUQJCZYLYAJSB-UHFFFAOYSA-N 195.693 2.621 0 40 AFAB CC[C@H](CC(=O)O)Cc1ccccc1 82031438 IUPRIAQWPHFJRZ-JTQLQIEISA-N 192.258 2.730 0 40 AFAB CC(=O)Sc1ccc(F)c(C)c1 95730934 KTNOJNNOMIPEIP-UHFFFAOYSA-N 184.235 2.773 0 40 AFAB CCOc1cc(C(=O)CC)ccc1F 95739948 CREYWISXEBYBDP-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB Cc1ccc2[nH]nc(C)c2c1Cl 146373692 QQJGEKZJZBUPFF-UHFFFAOYSA-N 180.638 2.833 0 40 AFAB CC(C)c1ccc2cccc(N)c2n1 198274656 NAKUICDYVXVYEJ-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB Oc1ccc(Cl)c2cc[nH]c12 238716967 FBNJAKSTGDZHKA-UHFFFAOYSA-N 167.595 2.527 0 40 AFAB Nc1cc(F)c2c(c1)Cc1ccccc1-2 1598738 GLAFONZKRDQTIJ-UHFFFAOYSA-N 199.228 2.979 0 40 AFAB CC[C@@H]1CCCCN1C(=O)C(C)(C)C 2729611 IBSVZECXNOJXRS-SNVBAGLBSA-N 197.322 2.824 0 40 AFAB CC[C@H](C)C(=O)Nc1ccccc1F 5665597 MFTDGXRXZFOOBV-QMMMGPOBSA-N 195.237 2.810 0 40 AFAB CC(C)c1ccc(C(=O)O)s1 12394713 UNRLIVDGCWAZQO-UHFFFAOYSA-N 170.233 2.570 0 40 AFAB in-vitro CC(C)N[C@H]1CCCC[C@@H]1C 19880402 UPHMFGWCRAJMPC-UWVGGRQHSA-N 155.285 2.563 0 40 AFAB Clc1ccccc1CNCC1CC1 19884595 CKMCUXSARFZPSC-UHFFFAOYSA-N 195.693 2.840 0 40 AFAB in-vitro Cc1cccc(-c2cc(N)on2)c1C 20078692 BKWZTLUHYWOCEW-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB CNc1cc(Cl)c(Cl)cc1N 33506659 ZDMRZCPRJMRDQM-UHFFFAOYSA-N 191.061 2.617 0 40 AFAB CCc1ccc(N)cc1C(C)C 39103915 OZYYHPHOVKGAKH-UHFFFAOYSA-N 163.264 2.955 0 40 AFAB c1ccc2c(c1)CCC[C@H]2[C@H]1CO1 59296228 SRFHPPKLAORVBB-VXGBXAGGSA-N 174.243 2.505 0 40 AFAB Cc1cc2occ(C(=O)O)c2cc1C 84768337 KDMLAYXNCVXDOM-UHFFFAOYSA-N 190.198 2.748 0 40 AFAB in-vitro CCCCCN1CSCSC1 145644509 DABDQLMYVWFKJO-UHFFFAOYSA-N 191.365 2.831 0 40 AFAB CC(=O)[C@H]1[C@@H](C)[C@H](C)C=C[C@H]1C 227516862 KRJMZDJKKHPQDI-SDNRWEOFSA-N 166.264 2.670 0 40 AFAB CC1(C)[C@H]2CC[C@@H](CC(=O)O)[C@@H]1C2 4403783 GEVYGCFPYCDBEW-CIUDSAMLSA-N 182.263 2.533 0 40 AFAB O=C(CCC1CCCC1)N1CCCC1 5897026 QNSQANVPHXTUQU-UHFFFAOYSA-N 195.306 2.579 0 40 AFAB in-vitro CC(C)COc1ccc(N)cc1Cl 12879792 TXBJPPNVNUGOMN-UHFFFAOYSA-N 199.681 2.957 0 40 AFAB in-vitro CCOC(=O)C(C)(C)CC(F)(F)F 16082626 FGJANYYQTMRUHY-UHFFFAOYSA-N 198.184 2.528 0 40 AFAB in-vitro c1cc2c3c(cccc3c1)NC2 34266476 HFJHUOIVZVHBBM-UHFFFAOYSA-N 155.200 2.765 0 40 AFAB CC1(C)CC(=O)c2ccc(F)cc2O1 34497286 MWTQZPUQPCIGJM-UHFFFAOYSA-N 194.205 2.570 0 40 AFAB in-vitro Cc1cc(C)c(O)c(C(=O)C(C)C)c1 41205939 MDHGFOBMXFKZBB-UHFFFAOYSA-N 192.258 2.848 0 40 AFAB C=Cc1ccc(C)c(F)c1 64219827 PBRPHTJRKPUUDM-UHFFFAOYSA-N 136.169 2.777 0 40 AFAB O=Cc1ccc(CC2CC2)s1 75386896 JZKGJVJHGODMNL-UHFFFAOYSA-N 166.245 2.513 0 40 AFAB CNc1ccc(F)c(C2CC2)c1 75629550 CJIRQUNUPVZGAA-UHFFFAOYSA-N 165.211 2.745 0 40 AFAB Cc1c[nH]c2c(Cl)ccnc12 96379336 XQXKZKIXFDFTFX-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 100426635 YESNBFAEPGJCQQ-ZDEQEGDKSA-N 187.286 2.527 0 40 AFAB O[C@@H]1CCC[C@@H](c2ccccc2)C1 1715998 YXBPBFIAVFWQMT-VXGBXAGGSA-N 176.259 2.705 0 40 AFAB C(=C/c1ccnnc1)\c1ccccc1 1859244 WHUUTUUXTSPPDS-VOTSOKGWSA-N 182.226 2.647 0 40 AFAB CCC[C@@H](C)CCC(C)=O 2032942 UPVLGOPSYZTLGB-MRVPVSSYSA-N 142.242 2.792 0 40 AFAB CC(C)(C)c1cc(N)n(C(C)(C)C)n1 35572244 CQCGLMBJVRDWGL-UHFFFAOYSA-N 195.310 2.518 0 40 AFAB in-vitro Nc1c(S)cc(Cl)cc1Cl 39375124 MKNQMOAETOFIDS-UHFFFAOYSA-N 194.086 2.864 0 40 AFAB CCCOc1ccc(SC)cc1N 85395239 MYMYGJHOLRUWEG-UHFFFAOYSA-N 197.303 2.780 0 40 AFAB C=Cc1ncccc1C(F)(F)F 221598856 UFFHRNDHTOLTNF-UHFFFAOYSA-N 173.137 2.743 0 40 AFAB CCCCNc1cc(C2CC2)nn1C 256051996 LLJXSXRJKNHUMJ-UHFFFAOYSA-N 193.294 2.510 0 40 AFAB CCc1cc(OC)ccc1Cl 2567844 PKINJTQOHQIIQH-UHFFFAOYSA-N 170.639 2.911 0 40 AFAB C1=C[C@@H](N2CCCCC2)CCC1 4900999 GAXJXSFWVZMCDY-LLVKDONJSA-N 165.280 2.581 0 40 AFAB C/C=C\C=C\COC(=O)C(C)(C)C 17022330 FFDIGVRJGHXYSE-IGTJQSIKSA-N 182.263 2.708 0 40 AFAB Cc1ccccc1-c1c(C)noc1N 19045576 UVCULIIPIYNRSP-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB in-vitro CCCN[C@H](C)c1ccc(OC)cc1 19515619 NJWPPJUUTQZMPF-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB CC(C)c1cc(Cl)ccn1 34071173 PMEPPZBLQNOHJA-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB in-vitro CCC[C@@H]1CCC(=O)[C@H](C(=O)CC)C1 43651624 HRRRIKUQSBPCFW-ZJUUUORDSA-N 196.290 2.751 0 40 AFAB Cc1cc(N)ncc1SC(C)(C)C 72223093 UXDZVVAQSBBTAZ-UHFFFAOYSA-N 196.319 2.863 0 40 AFAB Clc1ccnc2[nH]cc(Cl)c12 82046688 HWAWXODTHPSRKK-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB CCO[C@H](C[C@H]1CCCCN1)C(C)C 96530066 UXLPEJGILKKKPK-VXGBXAGGSA-N 199.338 2.580 0 40 AFAB CC[C@@H](C)OC(=O)Cc1ccccc1 1583803 ZTPYZNJPAOHMRG-SNVBAGLBSA-N 192.258 2.571 0 40 AFAB CCCCc1cccc2c1OCO2 1702736 IFWFJMIRHHQKJZ-UHFFFAOYSA-N 178.231 2.758 0 40 AFAB CCCNCc1cccc2[nH]ccc12 15423481 JWMYXXFNVKGPTM-UHFFFAOYSA-N 188.274 2.668 0 40 AFAB CN[C@H](C)C12CC3CC(CC(C3)C1)C2 22146199 YTBGOGYBXOBGEC-HIVKSXORSA-N 193.334 2.811 0 40 AFAB in-vitro O=C1C[C@H]2CC[C@@H]1c1ccccc12 32158830 JTAWEGXLKGECMT-LDYMZIIASA-N 172.227 2.620 0 40 AFAB COc1ccc2c(c1)CCC=C2 32199065 OAWCMXCTQPOKQN-UHFFFAOYSA-N 160.216 2.655 0 40 AFAB in-vitro CC(C)CNc1cccnc1Cl 36982659 GWHKSDOEULJMKN-UHFFFAOYSA-N 184.670 2.803 0 40 AFAB Oc1ccc2cnccc2c1Cl 39129560 ALTPGTZNQQAMJI-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB C[C@@H]1C(=O)CC[C@H]1c1ccccc1 39248821 UXTDNGANGCBAHL-GXSJLCMTSA-N 174.243 2.769 0 40 AFAB biogenic Cc1ccccc1Cn1ccnc1C 41203523 LBHYKHBLFYJGNS-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB CCN[C@H]1CCCCC[C@@H]1OC(C)C 49894754 JQIHWSHQNPGZCQ-RYUDHWBXSA-N 199.338 2.722 0 40 AFAB CC(=O)c1ncc(-c2ccccc2)o1 75844532 DEUCIYOXGVBUHV-UHFFFAOYSA-N 187.198 2.544 0 40 AFAB Cc1cccc2c1CCCC2 95891302 YXOVIGZJPGLNGM-UHFFFAOYSA-N 146.233 2.874 0 40 AFAB Cc1cc(C[C@@H](C)O)ccc1Cl 96543436 BZLCZNDNIUMWBU-MRVPVSSYSA-N 184.666 2.572 0 40 AFAB C1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 100043492 LPSXSORODABQKT-AXTSPUMRSA-N 136.238 2.833 0 40 AFAB in-vitro CN(C)c1ccccc1C1CC1 196362197 BQRAQRQMIBQFAX-UHFFFAOYSA-N 161.248 2.630 0 40 AFAB CCCNc1cnn(C2CCCC2)c1 256054294 VTITWAJMKWFXFA-UHFFFAOYSA-N 193.294 2.820 0 40 AFAB O=C1CCc2cccc3cccc1c23 1041986 NUCARPFILXBGFK-UHFFFAOYSA-N 182.222 2.969 0 40 AFAB C1=C[C@H](N2CCCCC2)CCC1 2022250 GAXJXSFWVZMCDY-NSHDSACASA-N 165.280 2.581 0 40 AFAB C/C=C/C(C)=C/C 2569760 KOXWOWPVSGRFCZ-YDFGWWAZSA-N 96.173 2.529 0 40 AFAB C[C@H](NCc1cccs1)C1CC1 6651245 SLNAKWHRQJGSCT-QMMMGPOBSA-N 181.304 2.636 0 40 AFAB Fc1cc2[nH]c(=S)[nH]c2cc1F 14248090 SPVMMWAWALXDSC-UHFFFAOYSA-N 186.186 2.504 0 40 AFAB in-vitro CCCc1ccc([C@H](C)C(=O)O)cc1 22063336 DMJYWNOMDAPUTN-VIFPVBQESA-N 192.258 2.827 0 40 AFAB in-vitro C[C@@H](C(=O)O)C1CCCCCC1 33487606 MWGHMUSICDHQAX-MRVPVSSYSA-N 170.252 2.678 0 40 AFAB CSCC(=O)c1ccc(C)cc1 38063986 FRIKWYMXIUDUFM-UHFFFAOYSA-N 180.272 2.541 0 40 AFAB CCSc1ccc([C@H](C)O)cc1 41166380 QIVPQYIMOYHZIO-QMMMGPOBSA-N 182.288 2.852 0 40 AFAB C[C@H]1CNc2cccc(Cl)c2O1 62520318 KMCYRJUINMFXIX-LURJTMIESA-N 183.638 2.533 0 40 AFAB in-vitro NCc1cc(Cl)c(F)c(Cl)c1 83342061 VISNNKXGFKTWEY-UHFFFAOYSA-N 194.036 2.591 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](CC(=O)O)C2 101099738 CRCRWSPYNRCZFN-AUTRQRHGSA-N 196.290 2.924 0 40 AFAB CC(C)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O 575422718 ITOUZXRLBXCOGE-HOSYDEDBSA-N 182.307 2.830 0 40 AFAB Cc1ccnc(N[C@H]2CCC[C@@H]2F)c1 585298283 SKSKBUFWCFQTAB-UWVGGRQHSA-N 194.253 2.693 0 40 AFAB CC(=CC(=O)O)/C=C/c1ccccc1 1857777800 QBUCMPDJJMSFCR-JSGCFVPUSA-N 188.226 2.731 0 40 AFAB S=c1ccc(-c2cccs2)n[nH]1 22200250 IMNXFJICHCBSLK-UHFFFAOYSA-N 194.284 2.868 0 40 AFAB COc1ccc(C(F)F)cc1 32299444 YNZBAHINXSRPNN-UHFFFAOYSA-N 158.147 2.633 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](CC(=O)O)C2 59947059 CRCRWSPYNRCZFN-PTRXPTGYSA-N 196.290 2.924 0 40 AFAB CCC1(C)CCC(=O)CC1 72294352 MABKONZEVCZGAJ-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB in-vitro Cc1ccc(F)c(OC(F)F)c1F 95215720 HUXSMMAAAZFKIW-UHFFFAOYSA-N 194.127 2.875 0 40 AFAB Clc1nnc2ccccc2c1Cl 165154170 TUZOGAXBRCITFU-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB CNc1nc(C)c(C)c2ccccc12 225747982 QICCGZFZIRAWJG-UHFFFAOYSA-N 186.258 2.893 0 40 AFAB C[C@@H](Oc1ccc(Cl)cc1)[C@H]1CO1 256054829 XZGDUJARPWKSAW-GMSGAONNSA-N 198.649 2.506 0 40 AFAB CC(=O)Oc1ccccc1C(C)C 1597225 ILKITZBHQBDKCB-UHFFFAOYSA-N 178.231 2.735 0 40 AFAB Cc1nc2ccc(Cl)cc2nc1C 3126403 CNNSWSHYGANWBM-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB CCCCCCN1CCCCCC1=O 3849536 JDQRYRLJZGMNIB-UHFFFAOYSA-N 197.322 2.969 0 40 AFAB Fc1cc2cccnc2c(F)c1F 33505824 HOKAPVMZVHFVPK-UHFFFAOYSA-N 183.132 2.652 0 40 AFAB CCCCCC1CC(CO)C1 34596387 SLGNYBQUVAOAEJ-UHFFFAOYSA-N 156.269 2.585 0 40 AFAB N[C@@H](CC1CC1)c1ccc(F)cc1 49729222 VPJZNTCBXCDHFF-NSHDSACASA-N 179.238 2.626 0 40 AFAB CN[C@@H](C)/C=C/c1cccc(Cl)c1 70452819 AMLDURPEXBBOQX-UCUJLANTSA-N 195.693 2.961 0 40 AFAB Cc1cc(C)cc(-c2ncccc2N)c1 71507719 CQTKHLHHKRNZHJ-UHFFFAOYSA-N 198.269 2.948 0 40 AFAB C[C@@H](c1ccccc1)[C@H]1CCCN1 72207991 CGEFMKSWZUCNDG-CMPLNLGQSA-N 175.275 2.542 0 40 AFAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](CCN)C2 72210461 JUNMDSUJASOKCQ-FOGDFJRCSA-N 181.323 2.798 0 40 AFAB C[C@]12CC3CC(O)(C1)C[C@](C)(C3)C2 100022926 LBWCITVBZLTEKW-BFUDSRACSA-N 180.291 2.728 0 40 AFAB CC[C@@H]1C[C@@H]2CC[C@@H]1C2 100076091 DEMFSGPWYVAINM-DJLDLDEBSA-N 124.227 2.833 0 40 AFAB O[C@H]1CC[C@H](c2ccccc2)CC1 101003432 YVVUSIMLVPJXMY-TXEJJXNPSA-N 176.259 2.705 0 40 AFAB O=C(O)c1csc2c(F)cccc12 107139097 JWJATXQZGJLXOE-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB CCn1c(CO)ccc1CCC(C)C 226024571 SPWJMBNSAYFVFP-UHFFFAOYSA-N 195.306 2.589 0 40 AFAB CCCCC(=O)OCc1ccccc1 2515963 YZJCDVRXBOPXSQ-UHFFFAOYSA-N 192.258 2.920 0 40 AFAB CNCc1cc2cc(Cl)ccc2[nH]1 16941580 RKYNDIWOXRAAEJ-UHFFFAOYSA-N 194.665 2.541 0 40 AFAB in-vitro CCSCc1ccccc1C(=O)O 20394938 RVXITNAXCDFMOI-UHFFFAOYSA-N 196.271 2.638 0 40 AFAB in-vitro CC[C@H](CN)c1ccc2c(c1)CCC2 41204861 JOUXACINNJORJQ-SNVBAGLBSA-N 189.302 2.628 0 40 AFAB CCC(=O)[C@H](C)Oc1ccc(C)cc1 71916004 DRCDLABWSDTWGS-JTQLQIEISA-N 192.258 2.741 0 40 AFAB C1=CC[C@@H]2N[C@@H](C1)Cc1ccccc12 100485360 JJVLKZUAZXOJSY-AAEUAGOBSA-N 185.270 2.592 0 40 AFAB CC[C@H](C)[C@H]1CC[C@H](O)C[C@@H]1C 4404267 DHABNXHDJUVRGL-XWLWVQCSSA-N 170.296 2.830 0 40 AFAB Fc1ccc(Cl)c2cc[nH]c12 14986082 KWILNHHBZCXENW-UHFFFAOYSA-N 169.586 2.960 0 40 AFAB in-vitro COc1ccc(NC(C)C)cc1OC 19908740 PSDXIPQYSORWJA-UHFFFAOYSA-N 195.262 2.524 0 40 AFAB O=C(c1ncco1)C1CCCCCC1 43210518 XYOQPINQSPWGMM-UHFFFAOYSA-N 193.246 2.828 0 40 AFAB CC(=O)c1ccc2nc(C)ccc2c1 43502137 XAGYXRRYHRPACD-UHFFFAOYSA-N 185.226 2.746 0 40 AFAB O=C(c1cccc(Cl)c1)C(F)F 95916622 AGGWKJJKSKZVIU-UHFFFAOYSA-N 190.576 2.788 0 40 AFAB O=Cc1ccc(CCc2ccccc2)[nH]1 218150798 FEGPENFKBRZHRP-UHFFFAOYSA-N 199.253 2.612 0 40 AFAB c1ccc(NCc2ccco2)cc1 1632752 HCYZEVXWZFESIN-UHFFFAOYSA-N 173.215 2.892 0 40 AFAB in-vitro CCCC[C@H](CC)C(C)(C)O 2508035 IDMQBLFACWMOGD-VIFPVBQESA-N 158.285 2.974 0 40 AFAB C[C@H]1Cc2c(Cl)cccc2C1=O 34484525 GWIBOQWKJXOKME-LURJTMIESA-N 180.634 2.715 0 40 AFAB CCN[C@@H](C)C1CCCCC1 37184585 PHVBLKGDIJEAQE-VIFPVBQESA-N 155.285 2.565 0 40 AFAB CC(C)CNc1nc2ccccc2[nH]1 37493966 QXYLIPJTTZDUGN-UHFFFAOYSA-N 189.262 2.631 0 40 AFAB Cc1ccsc1C1CCNCC1 38539231 BKYSVTMISARVBY-UHFFFAOYSA-N 181.304 2.524 0 40 AFAB CC(C)c1ccccc1C[C@@H](C)O 39191477 JWYIYYPZFBZPMG-SNVBAGLBSA-N 178.275 2.733 0 40 AFAB Cc1cc(C)n(C2CCCC2)n1 40445279 QPNRTQFQIWQACI-UHFFFAOYSA-N 164.252 2.615 0 40 AFAB c1ccc(NCC2CCOCC2)cc1 40887154 HCNRPLMXXSJDEI-UHFFFAOYSA-N 191.274 2.525 0 40 AFAB CC1(C)CCC[C@@H](CC(=O)O)C1 70682687 LLLKNWOMNJNUHV-QMMMGPOBSA-N 170.252 2.678 0 40 AFAB Cc1cc(Cl)ccc1[C@H](C)O 95729070 DPVXPUZKBJRRKJ-ZETCQYMHSA-N 170.639 2.702 0 40 AFAB C[C@]1(O)C[C@@H]2CC[C@@H]1c1ccccc12 101037165 KMLSZFNJMNQIJO-BIMULSAOSA-N 188.270 2.802 0 40 AFAB CNCC1(c2ccccc2)CCCC1 4501759 WZDURQDKDJMXOT-UHFFFAOYSA-N 189.302 2.718 0 40 AFAB CCCC[C@H](CC)C(=O)CC(C)=O 5423969 LOZUOAXDIFHKSF-JTQLQIEISA-N 184.279 2.751 0 40 AFAB CCOC(=O)CCCCC(C)C 14591950 DOXQODVJBLUBKS-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB C/C(=C\C(=O)O)c1cccc(Cl)c1 20259878 AXCCQHVRLZOUFS-FNORWQNLSA-N 196.633 2.828 0 40 AFAB in-vitro Cc1ccc(C(=O)c2ccccc2)nc1 34091373 ONRZJTWXEAGJHL-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB F/C(=C/Br)C(F)(F)F 71621036 RRUCZSCEAWFDBM-OWOJBTEDSA-N 192.937 2.755 0 40 AFAB CC(C)c1cccc2sc(=O)[nH]c12 73638398 IQCGMPVKVZFJRH-UHFFFAOYSA-N 193.271 2.713 0 40 AFAB COc1ccc2c(c1)[C@@H](C)CCN2 82398206 WSXJCQQQJYCHBR-QMMMGPOBSA-N 177.247 2.614 0 40 AFAB CCCOc1cc([C@@H](C)O)ccc1F 95739621 UQMWGPAKIYZGIS-MRVPVSSYSA-N 198.237 2.668 0 40 AFAB CCCCOCc1ccn(C(C)C)n1 408715453 PTVSOJIUBCDZJP-UHFFFAOYSA-N 196.294 2.781 0 40 AFAB Nc1ccc([C@H]2CC2(F)F)c(F)c1 1504244829 JSSRGSMTAIKGJP-SSDOTTSWSA-N 187.164 2.531 0 40 AFAB c1cnc2c(c1)ccc1cc[nH]c12 1496000 WNCAJASYDRNBHG-UHFFFAOYSA-N 168.199 2.716 0 40 AFAB in-vitro CCCCCOc1ccc(CN)cc1 2524631 ASOHLDLYLKCPDZ-UHFFFAOYSA-N 193.290 2.714 0 40 AFAB C[C@H]1C=CCCC=CC1 2559017 WEPNHFXHEPXGAL-SECBINFHSA-N 122.211 2.919 0 40 AFAB CCOc1ccc([C@H](C)N)cc1Cl 3705383 ADYWYQLLICBYQR-ZETCQYMHSA-N 199.681 2.758 0 40 AFAB NC1(Cc2ccccc2F)CCCC1 16771337 XKRNMOBTGPVWIO-UHFFFAOYSA-N 193.265 2.640 0 40 AFAB Cc1nccc(Cl)c1Cl 21981993 RKTIAZVXWYFNJG-UHFFFAOYSA-N 162.019 2.697 0 40 AFAB in-vitro CC[C@@H](N)c1ccccc1OC(C)C 22222140 XTHVEYUDDDARPP-LLVKDONJSA-N 193.290 2.884 0 40 AFAB Cc1cccc(C2(CC(=O)O)CC2)c1 41204980 YRLSGMBNXPVYHQ-UHFFFAOYSA-N 190.242 2.501 0 40 AFAB CC[C@@](C)(O)c1ccc(C)c(C)c1 50014244 LFXJJFFSJYCESG-GFCCVEGCSA-N 178.275 2.921 0 40 AFAB CCc1c(C)nc(Cl)nc1Cl 73737825 IYXSIHGVSUSGLM-UHFFFAOYSA-N 191.061 2.654 0 40 AFAB O=Cc1cscc1C(F)(F)F 75525112 LLNJYPBOAYVSJW-UHFFFAOYSA-N 180.150 2.579 0 40 AFAB in-vitro Cc1ccc([C@@H](C)N)c(OC(C)C)c1 82502107 NNGUHQZMQPDEPG-SNVBAGLBSA-N 193.290 2.802 0 40 AFAB Cc1cc(O)ccc1NCC1CCC1 82703582 SYDFLPLRLNHALX-UHFFFAOYSA-N 191.274 2.913 0 40 AFAB C1=C[C@@H]2CC[C@@H]1CN2Cc1ccccc1 102227008 XIJKPWGJZNKVHS-ZIAGYGMSSA-N 199.297 2.837 0 40 AFAB CCC(CC)(C(=O)O)c1ccccc1 1651857 PYXQBGGQMBEYLO-UHFFFAOYSA-N 192.258 2.829 0 40 AFAB in-vitro CC(C)CC[C@H](O)CC(C)C 2563396 FRJOBNOTOHIMIH-JTQLQIEISA-N 158.285 2.830 0 40 AFAB C[C@H]1C[C@@H]2CCCC[C@@H]2CC1=O 4787298 MHEYINGBKKDJJK-LPEHRKFASA-N 166.264 2.792 0 40 AFAB Cc1cc(C)c(C)c([C@@H](C)O)c1C 6484322 HRCXGELCNYUHJT-LLVKDONJSA-N 178.275 2.974 0 40 AFAB C(=C\c1cccs1)\c1ccnnc1 17106429 RZXBODPVKURLCF-ARJAWSKDSA-N 188.255 2.709 0 40 AFAB CC[C@H](C)Oc1cccc([C@@H](C)N)c1 20217300 LAQGCYNHYKZZCX-VHSXEESVSA-N 193.290 2.884 0 40 AFAB CCOc1cccc(NC(C)C)c1 37780165 IMUXDZQDGCVLRJ-UHFFFAOYSA-N 179.263 2.906 0 40 AFAB CN[C@@H](C)c1sc(C(C)C)nc1C 40994285 CVDRFFDIOJTHQW-ZETCQYMHSA-N 198.335 2.855 0 40 AFAB in-vitro COc1ccc(C(F)F)cc1F 47203502 QBTFSMJMPARATG-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB CC[C@@](C)(O)c1cc(F)cc(F)c1 55191858 RLUKIZCBXRBTIC-SNVBAGLBSA-N 186.201 2.582 0 40 AFAB C[C@@H](C1CCCCC1)[C@@H](C)N 72266687 YXLQIAOHRCHNEY-RKDXNWHRSA-N 155.285 2.550 0 40 AFAB in-vitro CCCOc1cc(S)ccc1OC 95732650 WHCLRMJDDIXQNZ-UHFFFAOYSA-N 198.287 2.773 0 40 AFAB Cc1ccccc1-c1cc(C=O)c[nH]1 96304417 RJYKMVCYIHLMBK-UHFFFAOYSA-N 185.226 2.803 0 40 AFAB Cc1ccc(N)c(F)c1C(F)(F)F 98210862 SGOYXSAEVSJODM-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2C(=O)O 100363222 VOBJQLFVZLUNHE-VAOFZXAKSA-N 182.263 2.533 0 40 AFAB CC[n+]1ccc(C)c2cc(C)ccc21 3131070 VYNOGWWSMSOOPR-UHFFFAOYSA-N 186.278 2.764 0 40 AFAB CC[C@@](C)(O)C1CCCCC1 25623857 ICWUMBNYENCDOM-SNVBAGLBSA-N 156.269 2.728 0 40 AFAB C/C=C(\C)CCCC(C)(C)O 33953818 CWMHVHGNKIXPOD-WEVVVXLNSA-N 156.269 2.894 0 40 AFAB NCc1ccc(-c2cccc(F)c2)o1 36929566 QGPVPLIWNVDACD-UHFFFAOYSA-N 191.205 2.544 0 40 AFAB CCCOc1ccc([C@H](C)O)cc1C 39321405 FVDOJSSGHSRCKJ-JTQLQIEISA-N 194.274 2.837 0 40 AFAB CC1(C)C[C@@H](F)C[C@H](CC(=O)O)C1 219683091 QUYZHUYZSUIAFK-SFYZADRCSA-N 188.242 2.626 0 40 AFAB Cc1cc(NC(C)C)c(C)cc1N 223779471 WIUPNPZZZBIRJC-UHFFFAOYSA-N 178.279 2.706 0 40 AFAB CCc1ccc(CNC(C)C)n1CC 226019637 VQFUDXNFAURDRI-UHFFFAOYSA-N 194.322 2.568 0 40 AFAB C/C=C/C=C/COC(=O)C(C)(C)C 1734217 FFDIGVRJGHXYSE-BSWSSELBSA-N 182.263 2.708 0 40 AFAB CCCn1c(C)ccc1C 3886784 CXSJSHHYPARDPV-UHFFFAOYSA-N 137.226 2.515 0 40 AFAB in-vitro C[C@H]1CO[C@@H]([C@@H](C)c2ccccc2)O1 4791947 KHLVXMUGPANNQD-JBLDHEPKSA-N 192.258 2.552 0 40 AFAB in-man CC1(c2ccccc2)CCC(N)CC1 39188464 NOWKJMNJTFDAQO-UHFFFAOYSA-N 189.302 2.846 0 40 AFAB in-vitro Cc1c[nH]c(-c2ccccc2F)n1 41199464 MNYVJUKKSUDOTC-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB CCCOc1ccccc1NC 62796752 FOTJDSPIOQDVCM-UHFFFAOYSA-N 165.236 2.517 0 40 AFAB CC(F)(F)CC(C)(F)F 68590989 WHRFADFZYHNRCX-UHFFFAOYSA-N 144.111 2.687 0 40 AFAB CC1(C)CCC(=CC(=O)O)CC1 70654421 JFTMZHPNOBLDON-UHFFFAOYSA-N 168.236 2.598 0 40 AFAB OCCCc1cc2ccccc2s1 91365387 ARLJZDSEYIEUJI-UHFFFAOYSA-N 192.283 2.826 0 40 AFAB CCOC(=O)CC[C@@H]1C[C@H]2CC[C@H]1C2 102176894 AMNZGAJUSFXSFY-GARJFASQSA-N 196.290 2.766 0 40 AFAB in-vitro C[C@H]1CCN[C@@H](c2ccccc2)C1 1675455 BZDIWFHRNXDPHC-CMPLNLGQSA-N 175.275 2.747 0 40 AFAB NC1(Cc2ccc(F)cc2)CCCC1 16764312 FJJKPQJRJBOVPJ-UHFFFAOYSA-N 193.265 2.640 0 40 AFAB COc1ccccc1[C@H](N)CC(C)C 32008794 YQKCPHZYWZWJJD-LLVKDONJSA-N 193.290 2.741 0 40 AFAB in-vitro Nc1ccc(Cl)c(-n2cccc2)c1 39617112 IUNDBWBNNJVRPD-UHFFFAOYSA-N 192.649 2.713 0 40 AFAB CC[C@@](C)(O)c1ccc(C)cc1C 55235365 NSMGIFKXHRFOSD-GFCCVEGCSA-N 178.275 2.921 0 40 AFAB CCCCOc1c(C)cccc1C=O 159172121 RDSWYWZSGQCFRN-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB CCCC[C@@H]1C[C@@H](OCC(C)C)CN1 217858003 ODOYSLIYVYKESC-VXGBXAGGSA-N 199.338 2.580 0 40 AFAB CNc1nc2ccc(Cl)cc2o1 307625695 JRAJBBSDHHRAPG-UHFFFAOYSA-N 182.610 2.523 0 40 AFAB C=COCCCOc1ccccc1 1633825 DWJFYMOGCRXAJA-UHFFFAOYSA-N 178.231 2.616 0 40 AFAB CCCc1cc(Cl)nc(Cl)n1 1689137 XUJXLDZCRUCDJC-UHFFFAOYSA-N 191.061 2.736 0 40 AFAB in-vitro c1ccc(CNc2nccs2)cc1 1708768 QSLBXMRJPQRVER-UHFFFAOYSA-N 190.271 2.755 0 40 AFAB in-vitro CO[C@@H]1C=C(C)c2ccccc21 3848293 YATFFJNYYBBJNA-LLVKDONJSA-N 160.216 2.791 0 40 AFAB C[C@@H](O)Cc1cccc2ccccc12 32187902 AWRNNDMJROEECC-SNVBAGLBSA-N 186.254 2.763 0 40 AFAB CCCOc1ccc(F)cc1C(C)=O 37022127 HUGXXYYWKBCXCU-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB Cc1ncnc(Cl)c1C(C)C 61689160 SIQQSLYQUGLKMN-UHFFFAOYSA-N 170.643 2.562 0 40 AFAB CCC[C@@H](OC)c1ccc(CN)cc1 85391602 YWOLGDIMQCBGJX-GFCCVEGCSA-N 193.290 2.633 0 40 AFAB CCCCOCc1cccc(C=O)c1 95738638 NQJOKBRTNAVBDT-UHFFFAOYSA-N 192.258 2.816 0 40 AFAB c1ccc(NCc2ccncc2)cc1 798247 IRJVUOQNBSTXGA-UHFFFAOYSA-N 184.242 2.694 0 40 AFAB C(=C/[n+]1ccccc1)\c1ccccc1 1668263 RJQWSGKDKPNQRQ-FMIVXFBMSA-N 182.246 2.602 0 40 AFAB CCCCC[C@@H](O)CCC 2164185 IXUOEGRSQCCEHB-VIFPVBQESA-N 144.258 2.728 0 40 AFAB Cc1ccc([C@@H]2CCCCN2)cc1 2577407 RPMPQNRTPBUGIW-LBPRGKRZSA-N 175.275 2.810 0 40 AFAB in-vitro C/C=C\NC(=S)Nc1ccccc1 5498602 ZLCXNKBZBWQRKG-WAPJZHGLSA-N 192.287 2.507 0 40 AFAB CCC(=O)[C@H](c1ccccn1)C(C)C 13208978 QBRZWEWJWJOFSO-LBPRGKRZSA-N 191.274 2.800 0 40 AFAB CC(C)(C)Oc1ccccc1O 13376043 CEGFADRHLIZQIP-UHFFFAOYSA-N 166.220 2.570 0 40 AFAB in-vitro Nc1ncc(-c2ccc(Cl)cc2)o1 15443894 XVROYTBFOAFKGN-UHFFFAOYSA-N 194.621 2.577 0 40 AFAB Fc1cccc(Cl)c1[C@H]1CCCN1 19272506 ZVFPAYZSIJRSER-SECBINFHSA-N 199.656 2.904 0 40 AFAB Cc1ccc(F)cc1[C@](C)(O)C1CC1 55192117 YECSFLAYDBVVJX-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB Cc1c[nH]c2c(F)cccc12 82587517 BFKQYSOWEAEHHN-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB CC(C)(/C=C\c1ccccc1)C(=O)O 104203956 AQDYAWVKFNARNE-HJWRWDBZSA-N 190.242 2.811 0 40 AFAB C[C@H]1CC[C@H]1COc1ccccc1N 242718387 XMACAAXZENZPJG-UWVGGRQHSA-N 191.274 2.694 0 40 AFAB Cc1ccc(C)n1Cc1ccccn1 1273215 BAUIWCFNEVRZNR-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB CCCCC[C@@H]1CCCCN1 3734435 HBIBRQBCQFXEDA-SNVBAGLBSA-N 155.285 2.709 0 40 AFAB CC[C@H](C)[C@@H]1CCCC[C@@H]1O 4404280 HSTMKGFYRGMMOF-GUBZILKMSA-N 156.269 2.584 0 40 AFAB CCOC1=NC(C)=CC(C)=C[C@@H]1C 4973109 IGBQRYMCABNCMM-VIFPVBQESA-N 179.263 2.921 0 40 AFAB CCC(C)(C)Oc1ccccc1N 20507057 UFQALZKPKMHTTH-UHFFFAOYSA-N 179.263 2.836 0 40 AFAB C[C@@H](N)CCc1cccc(Cl)c1 37479287 OPIMXQMPZNNZPA-MRVPVSSYSA-N 183.682 2.620 0 40 AFAB C[C@@H](N)c1ccc(-c2ccncc2)cc1 40231740 KPBHYDOOJXDXBR-SNVBAGLBSA-N 198.269 2.768 0 40 AFAB in-vitro COCc1c(F)ccc(C)c1Cl 64219767 NVMGVGTZHGIAKS-UHFFFAOYSA-N 188.629 2.934 0 40 AFAB CCc1ccccc1CC(C)(C)O 95729084 QIMBJMVGAREDKO-UHFFFAOYSA-N 178.275 2.562 0 40 AFAB Cc1cc(-c2ncccc2N)cs1 95942500 RZULRKRUQPCMBG-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro CC(C)c1ccc(C=O)c(Cl)n1 107130000 XLCILDNPJUGCQI-UHFFFAOYSA-N 183.638 2.671 0 40 AFAB in-vitro CC(C)(C(=O)O)[C@H]1CCC[C@@H](F)C1 221373419 PPALOUPLZOTMBI-JGVFFNPUSA-N 188.242 2.626 0 40 AFAB CC[C@H](C(=O)O)c1ccc(C)cc1 1843538 RTJXQMWCVNVYIW-JTQLQIEISA-N 178.231 2.573 0 40 AFAB O=NC12CC3CC(CC(C3)C1)C2 5187938 NXYRRNWKCSMROR-UHFFFAOYSA-N 165.236 2.722 0 40 AFAB CC(C)CCC(C)(C)C(=O)O 17549247 BROAOSNULRMVBL-UHFFFAOYSA-N 158.241 2.533 0 40 AFAB CNc1ccc(F)cc1Cl 20359380 YVVKDPSCNAOEOK-UHFFFAOYSA-N 159.591 2.521 0 40 AFAB in-vitro Cc1noc(C)c1-c1ccccc1 33836256 BHAXDAUULXCVEK-UHFFFAOYSA-N 173.215 2.958 0 40 AFAB in-vitro CC(C)(C)[S@](=O)Nc1ccccc1 34451186 ULKLHUFLBAXTNS-CYBMUJFWSA-N 197.303 2.561 0 40 AFAB CC(C)c1ccc2[nH]ccc(=O)c2c1 35731143 COBMIRHGFBVZHB-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB COc1cccc([C@](C)(O)C(C)C)c1 37415693 RUEVSRNFZIGFSM-GFCCVEGCSA-N 194.274 2.559 0 40 AFAB c1ccc(CN2CCCC23CC3)cc1 91692885 MQVASPGIXMSNFL-UHFFFAOYSA-N 187.286 2.815 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](C(=O)O)C2 100178791 ZURRKVIQUKNLHF-RNSXUZJQSA-N 182.263 2.533 0 40 AFAB COC(=O)c1ccc(C)c(Cl)c1C 261174613 ZYVQYIYBLCUGQJ-UHFFFAOYSA-N 198.649 2.743 0 40 AFAB CC(C)C(=O)Nc1ccc(Cl)cc1 73744 GBPHKLAKBDBGGE-UHFFFAOYSA-N 197.665 2.935 0 40 AFAB CC1(C)CCc2ccccc21 1708747 UTTMVTDJCFSOFF-UHFFFAOYSA-N 146.233 2.910 0 40 AFAB O=C(O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1 4655022 MYVFQFVSXKPBEM-LPEHRKFASA-N 182.263 2.678 0 40 AFAB in-vitro CC(C)[C@@H]1CC[C@H](C)CCN1C 4801978 RYTGNQQRMITKOV-QWRGUYRKSA-N 169.312 2.763 0 40 AFAB CC[C@@H](C)NCc1ccccc1OC 5907299 MRINNIJISAVYPH-SNVBAGLBSA-N 193.290 2.583 0 40 AFAB CC(C)Oc1ccc(Cl)cc1N 8730349 OGKCLQAJNTXVQO-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB in-vitro CCCCCC[C@@H](C)OC 14616803 DILJBLUOUOALOF-SECBINFHSA-N 144.258 2.992 0 40 AFAB CCC[C@H](NC)c1ccc(F)cc1 15922168 ZYEDAUQNAGRRCW-NSHDSACASA-N 181.254 2.886 0 40 AFAB O=Cc1cccc(-c2ccccc2)n1 34079473 PVZMGWZOXQPFLS-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB in-vitro CCNc1cccc2c(O)cccc12 37133518 TZDKHUCJTRYSPT-UHFFFAOYSA-N 187.242 2.977 0 40 AFAB CCOC(=O)c1cc(C)c(C)cc1C 43503710 RQUIMIOFBASHLX-UHFFFAOYSA-N 192.258 2.789 0 40 AFAB CCOC(=S)Nc1ccc(C)cc1 33845504 NMCDNAPZBCSEEG-UHFFFAOYSA-N 195.287 2.728 0 40 AFAB CC1(C)CN[C@H](Cc2ccccc2)C1 35882020 XLUMTXJLIZESLW-GFCCVEGCSA-N 189.302 2.617 0 40 AFAB CCOC(=N)Cc1ccc(Cl)cc1 37927997 CMMSMFVODYYFLP-UHFFFAOYSA-N 197.665 2.896 0 40 AFAB CC[C@H](O)c1cc(F)ccc1C 52138708 QPNKMFPCOYAVDF-JTQLQIEISA-N 168.211 2.578 0 40 AFAB CC1(C)CCC[C@@H](CCN)C1 70684488 NUADKOQQMBGPFV-VIFPVBQESA-N 155.285 2.552 0 40 AFAB CCN1CCC[C@@H]1c1ccnc(C)c1 72219449 CMELISBTKBIUEW-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CCC1CCC(c2cc(N)[nH]n2)CC1 72226687 MOTXHCRUAZPMRB-UHFFFAOYSA-N 193.294 2.676 0 40 AFAB CC12CCC(CC1)[C@@]2(C)CC(=O)O 85398450 LEBQSVIOOPGQLM-BOBPJJCASA-N 182.263 2.678 0 40 AFAB Cc1cc(F)ccc1[Si](C)(C)C 199089803 BSEWIVZDOZCICB-UHFFFAOYSA-N 182.314 2.679 0 40 AFAB Oc1ccc(NC2CCCC2)cc1 37131827 YQBHXZBIVPPBEY-UHFFFAOYSA-N 177.247 2.747 0 40 AFAB CC(C)[C@H](C)Oc1ccccc1N 87467570 WEKOXUPICLKWIT-VIFPVBQESA-N 179.263 2.692 0 40 AFAB CCC[C@@H](CC)CNC(C)C 1646213 KYRABQRGFKAFJE-SNVBAGLBSA-N 157.301 2.811 0 40 AFAB CCCCC/C=C/CCO 2015857 IFTBJDZSLBRRMC-VOTSOKGWSA-N 142.242 2.505 0 40 AFAB endogenous,in-man CC[C@H](OC)c1ccc2c(c1)OCO2 5476374 PBFANQACQQLPPK-VIFPVBQESA-N 194.230 2.513 0 40 AFAB CCOCCCN[C@H]1CCC[C@H](C)C1 19962837 AOYSOGYUEVGEOI-RYUDHWBXSA-N 199.338 2.581 0 40 AFAB CC(C)CC[C@@H]1CCCCN1 51074289 XUXJCYKPWWUNNV-JTQLQIEISA-N 155.285 2.565 0 40 AFAB in-vitro COc1ccc(NCC2CCC2)cc1 83138138 GZOCBBDWGYAHAW-UHFFFAOYSA-N 191.274 2.907 0 40 AFAB c1ccc2c(c1)N[C@H]1CCC[C@H]21 84309841 JTROANRTWHDFMQ-KOLCDFICSA-N 159.232 2.748 0 40 AFAB in-vitro CC[C@H](O)c1cc(C)c(OC)c(C)c1 95729334 HSXNEJLRZZCAAD-NSHDSACASA-N 194.274 2.755 0 40 AFAB CSc1cc(C)ccc1C=O 238405041 HLBHBLDEDFOKII-UHFFFAOYSA-N 166.245 2.529 0 40 AFAB CC[C@H]1c2cc[nH]c2C[C@H](C)N1CC 260825893 MWRUNZOOURDZSW-CABZTGNLSA-N 192.306 2.732 0 40 AFAB CC[C@@H](C)OCc1ccnn1C(C)C 408716451 NFGGZLYLGKYGOH-SNVBAGLBSA-N 196.294 2.779 0 40 AFAB Oc1cccc2c1-c1ccccc1C2 1598741 ANGFHRWEXHAILW-UHFFFAOYSA-N 182.222 2.963 0 40 AFAB CCC[C@@H]1CC[C@H](C)C[C@@H]1O 4769792 VWXNPISBYOISDJ-AEJSXWLSSA-N 156.269 2.584 0 40 AFAB C[C@H](N)[C@@H]1C[C@@H]1c1cccc(Cl)c1 20594515 RBMUGDYILSYZJC-BKDNQFJXSA-N 195.693 2.791 0 40 AFAB Oc1ccc2ccc(F)cc2c1 71256905 JCBBZMAQEXJMCY-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB CCCc1ccc2c(c1)C[C@H](C)N2 78404244 KTYBKWJENIPVAY-VIFPVBQESA-N 175.275 2.996 0 40 AFAB CO[C@@H]1CCCC[C@H]1CCNC(C)C 85396297 KICFODGFWINIMH-NWDGAFQWSA-N 199.338 2.580 0 40 AFAB Cc1ccc([C@@](C)(O)C2CC2)cc1F 87283779 KYZXFMROYXTFHG-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB CC1(C)[C@@]2(C)CC[C@@]1(C)C(=O)C2 100056157 WHTUSNIUKHUYQX-QWRGUYRKSA-N 166.264 2.792 0 40 AFAB CC1(C)C2C[C@H]3[C@H](C2)C31C 100087107 RRBYUSWBLVXTQN-VHSUDJNHSA-N 136.238 2.689 0 40 AFAB endogenous,in-man C[C@]12CC3CC(C(=O)O)(C1)C[C@]2(C)C3 103607121 UXJDEUXRGGPMGV-LEIKUXQJSA-N 194.274 2.678 0 40 AFAB C[C@@]12CCO[C@@]1(C)Nc1ccccc12 804409 VMUKXPKOVINFFM-NWDGAFQWSA-N 189.258 2.506 0 40 AFAB CC[C@@]1(C)OCC(C)(C)[C@@H](C)O1 1667375 HIYVTLGVRBZEDM-SCZZXKLOSA-N 172.268 2.574 0 40 AFAB Cc1cccc2scnc12 2032963 PIUXNZAIHQAHBY-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB C=C/C=C/C(F)(F)Br 2530661 QZKMNPPXJMOFFH-ONEGZZNKSA-N 182.995 2.716 0 40 AFAB CCC[C@@H](C)[C@@H](O)[C@@H](C)CC 4582344 MWWSGOVAPIIIAZ-AEJSXWLSSA-N 158.285 2.830 0 40 AFAB c1cc(NCC2CCCC2)ccn1 8699354 PSAOTTFAQFPUHW-UHFFFAOYSA-N 176.263 2.684 0 40 AFAB CN[C@@H](C)c1cc2ccccc2o1 12778463 JLKRQCDKFNFEIQ-QMMMGPOBSA-N 175.231 2.713 0 40 AFAB in-vitro CCOc1ccc([C@H](O)CC)cc1 19736885 BJTFSJALTYYMKU-LLVKDONJSA-N 180.247 2.529 0 40 AFAB Cc1cnc2c(Cl)cccc2n1 32191205 NHXVYUAOSUAMLX-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCCNCc1cc(C)cc(C)c1 36923707 BPGZVLHKGIBTJT-UHFFFAOYSA-N 177.291 2.803 0 40 AFAB CC(=O)[C@@H]1C[C@H]1c1ccc(C)c(C)c1 37169394 GZPAKFKHSHIYPE-STQMWFEESA-N 188.270 2.996 0 40 AFAB Cc1nc(-c2cccc(O)c2)cs1 40955643 XUTSREOVBGWBPA-UHFFFAOYSA-N 191.255 2.824 0 40 AFAB CC[C@](C)(O)c1ccc(C)cc1C 55235363 NSMGIFKXHRFOSD-LBPRGKRZSA-N 178.275 2.921 0 40 AFAB NC1(c2c(F)cccc2F)CCCC1 69758912 JFNVWVMNPXIAPR-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB CC1(C)[C@H]2C[C@H]1CC[C@@H]2CC(=O)O 100507345 GEVYGCFPYCDBEW-HLTSFMKQSA-N 182.263 2.533 0 40 AFAB Cc1ccc(O)c(-c2cscn2)c1 1642933 BSAWZSKGMDFKHU-UHFFFAOYSA-N 191.255 2.824 0 40 AFAB O=C(O)c1ccc(C2=CCCC2)cc1 1715556 BWCBPFAOWPSQBS-UHFFFAOYSA-N 188.226 2.952 0 40 AFAB in-vitro CC(=O)Nc1nc(C)c(C(C)C)s1 3102079 HSMQANCESAIIRC-UHFFFAOYSA-N 198.291 2.533 0 40 AFAB N#[N+]c1ccc(Cl)cc1 3861289 DBEQHSWUYRYJMT-UHFFFAOYSA-N 139.565 2.825 0 40 AFAB C/C=C(/C)CCCC(C)(C)O 5132579 CWMHVHGNKIXPOD-UITAMQMPSA-N 156.269 2.894 0 40 AFAB CC(=O)c1cc2cccc(C)c2o1 20389900 AGVOVVZRHJUDAS-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB CC(C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 32720192 BETSLGLYFYYDKE-OUAUKWLOSA-N 197.322 2.583 0 40 AFAB CCC(=O)c1cccc2ccncc12 35269673 FSYLRHYCAKTFQY-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB CCc1nc(Cl)c2ccccc2n1 38540012 RDUNVFMFQKNWBM-UHFFFAOYSA-N 192.649 2.846 0 40 AFAB CCC[C@H](O)c1ccc(C)s1 42352003 DMFAVXXWCAWDLZ-QMMMGPOBSA-N 170.277 2.890 0 40 AFAB C[C@@H]1CNc2cccc(Cl)c2O1 62520314 KMCYRJUINMFXIX-ZCFIWIBFSA-N 183.638 2.533 0 40 AFAB in-vitro CC(C)C[C@H]1CC[C@@H]2C[C@@H]2C1=O 218806558 GJILVNXKPNVFRZ-BBBLOLIVSA-N 166.264 2.648 0 40 AFAB C/C(=C\c1ccccc1)c1ncno1 257353680 SMRJBQALTBPYIT-VQHVLOKHSA-N 186.214 2.630 0 40 AFAB COc1cc(F)cc(C(F)(F)F)c1 2382156 OTIIFKBTTATHNT-UHFFFAOYSA-N 194.127 2.853 0 40 AFAB Cc1ccc(Cl)c([C@@H](C)N)c1 3705638 WYKNLBBVVQWPHZ-SSDOTTSWSA-N 169.655 2.668 0 40 AFAB CCn1cc(C=O)c2ccc(F)cc21 4973396 IEHPHPXIRRVGGM-UHFFFAOYSA-N 191.205 2.613 0 40 AFAB CC(C)O[C@H]1C=CCCC1 5456637 KBXOGPTXAUOUDV-VIFPVBQESA-N 140.226 2.520 0 40 AFAB c1ccc(CN2Cc3c[nH]cc3C2)cc1 26461027 AOLIWLMSYSVPHA-UHFFFAOYSA-N 198.269 2.531 0 40 AFAB Cc1cc(C)cc(CNC(C)C)c1 34938230 RVCXQEJNTHTRGV-UHFFFAOYSA-N 177.291 2.801 0 40 AFAB CCc1ccc([C@H]2NCCS2)cc1 52537773 GNBVTIOCKRYZIB-NSHDSACASA-N 193.315 2.584 0 40 AFAB in-vitro C[C@H](CO)Cc1ccc(Cl)cc1 78946230 ILJKSSCLDHKNFG-QMMMGPOBSA-N 184.666 2.511 0 40 AFAB C[C@@H]1CO[C@@H]([C@H](C)c2ccccc2)O1 100825046 KHLVXMUGPANNQD-CKYFFXLPSA-N 192.258 2.552 0 40 AFAB endogenous,in-man CC1(C)[C@H]2CC[C@@]1(C)c1n[nH]cc12 104266063 IQTIQGVRWRCLOK-KWQFWETISA-N 176.263 2.585 0 40 AFAB C[C@@H](N)c1cc2ccccc2s1 3705358 OELFZKCSIUHOHM-SSDOTTSWSA-N 177.272 2.921 0 40 AFAB in-vitro C1=C[C@H]2CC[C@@H]1[C@H]1CSC[C@H]21 12417330 JXDOOALAVGXVII-UTINFBMNSA-N 166.289 2.562 0 40 AFAB [C-]#[N+]c1cccc(CC)c1 60249321 XPFOVTNKDTZQAZ-UHFFFAOYSA-N 131.178 2.800 0 40 AFAB CCCCC[C@@H](C)n1cc(N)cn1 67799154 FMWQZUYUGRZDKW-SECBINFHSA-N 181.283 2.607 0 40 AFAB Fc1cc(F)c(Cl)c(F)c1F 71790005 YTQUXWFTGJNHDR-UHFFFAOYSA-N 184.519 2.896 0 40 AFAB CC1(C)CCC(CCN)CC1 79657896 ANPXRRJPVRSULV-UHFFFAOYSA-N 155.285 2.552 0 40 AFAB C/C=C\CC(C)C 83333228 GHBKCPRDHLITSE-PLNGDYQASA-N 98.189 2.609 0 40 AFAB Cc1cc(C)cc([Si](C)(C)C)c1 195756229 RFVZKJTUPFOTRO-UHFFFAOYSA-N 178.351 2.849 0 40 AFAB Cc1ccc([C@H](C)NC2CC2)cc1 21954816 PBCXEJPFVTVEPY-JTQLQIEISA-N 175.275 2.808 0 40 AFAB CC(=O)C12CCC(CC1)CC2 39263859 SIKYESMDPLYQRH-UHFFFAOYSA-N 152.237 2.546 0 40 AFAB in-vitro COc1cccc([C@@H]2C=CCCC2)n1 45028381 DCLCQYQWQBBVGY-SNVBAGLBSA-N 189.258 2.914 0 40 AFAB Cc1nc2cccc(Cl)c2o1 62498562 SUGFZJVFEWSWIA-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB Cc1cccc2c1[C@@H](C)C[C@H]2O 82618410 WIEMTFAKDUDBLL-WCBMZHEXSA-N 162.232 2.536 0 40 AFAB in-vitro Cc1ccc2cc[nH]c2c1F 89209060 XYYYCBWIKBYOJZ-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB in-vitro CCN1C=CCc2ccccc21 100505411 FNOQAVWIJZZXGB-UHFFFAOYSA-N 159.232 2.583 0 40 AFAB COc1cc2ccccc2nc1Cl 196125833 ASFQNJGPOSEULR-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB C[C@@H](Oc1ccccc1C=O)C1CC1 256050611 FTEBFNKUEGZFEO-SECBINFHSA-N 190.242 2.676 0 40 AFAB Cc1cc(Nc2ccccc2)nc(C)n1 1688618 VBKXEVSEHVFGHG-UHFFFAOYSA-N 199.257 2.837 0 40 AFAB Cc1cccc(Nc2cc(C)ncn2)c1 11902753 AMSGJOBNYBCSMK-UHFFFAOYSA-N 199.257 2.837 0 40 AFAB Cc1cc(C)c2ccc(S)nc2n1 13123772 JHRMHOUPKITLDR-UHFFFAOYSA-N 190.271 2.535 0 40 AFAB Nc1c(S)ccc(Cl)c1Cl 20156626 PCGUJBBYMWKMNP-UHFFFAOYSA-N 194.086 2.864 0 40 AFAB COC(=O)/C=C(/C)CCC=C(C)C 33841617 ACOBBFVLNKYODD-NTMALXAHSA-N 182.263 2.852 0 40 AFAB CC/C=C\C/C=C/CCCO 51943864 NKODDQZVUPANMP-WWVFNRLHSA-N 154.253 2.671 0 40 AFAB CCCCC1(CO)CC(C)C1 96509232 UYQUOZDTPYBBNB-UHFFFAOYSA-N 156.269 2.585 0 40 AFAB Cc1ccc(C(F)F)c(C(=O)O)c1 197424508 UZFXHQUUQZIESY-UHFFFAOYSA-N 186.157 2.631 0 40 AFAB CC(C)(C)[C@H](O)C1CCCC1 5225291 BCTWRMZVIPKMLP-SECBINFHSA-N 156.269 2.584 0 40 AFAB CC(C)n1c(=S)[nH]c2cnccc21 5822612 HGLZOSYEDKTHPA-UHFFFAOYSA-N 193.275 2.675 0 40 AFAB Cc1cc(C)c2ccc(O)cc2n1 6556553 BJMQFQNRVVIERR-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB CCC(=O)Cc1cccc(C)c1 32006117 AWLJMLRYJDFTCV-UHFFFAOYSA-N 162.232 2.517 0 40 AFAB CCS[C@@H](C)CC 32153694 JFNGZXUPUVUYST-LURJTMIESA-N 118.245 2.538 0 40 AFAB CCC[C@H](N)C1CCCCC1 37466934 XBBUVRNYVXYZEO-JTQLQIEISA-N 155.285 2.694 0 40 AFAB in-vitro CC(C)CSC[C@H]1CCCCN1 43495325 IKXGWRSPBXVWFP-SNVBAGLBSA-N 187.352 2.518 0 40 AFAB Cc1cc(C)cc(C2([C@@H](C)O)CC2)c1 84350462 FLNFGHGKQWSCAT-LLVKDONJSA-N 190.286 2.716 0 40 AFAB CC(C)[C@H](C)C1CC1 1615322 JSDZSLGMRRSAHD-ZETCQYMHSA-N 112.216 2.689 0 40 AFAB Cc1cccc(C2(C(=O)O)CCC2)c1 12505716 SSPYKVRECSNVLY-UHFFFAOYSA-N 190.242 2.501 0 40 AFAB in-vitro CC(C)CN[C@@H]1CCCC[C@H]1C 19945076 UZNFSPGJZQGVEN-GHMZBOCLSA-N 169.312 2.811 0 40 AFAB CCOC(=N)c1cc(C)cc(C)c1 43393073 QTOPZSXKISZSOR-UHFFFAOYSA-N 177.247 2.665 0 40 AFAB CC[C@@H](C)n1cnc2cc(N)ccc21 52841997 FARLTNBDJMDCFB-MRVPVSSYSA-N 189.262 2.590 0 40 AFAB C/C=C1/C[C@@H]2C=C[C@H]1C2 83333131 OJOWICOBYCXEKR-GNZAQCEWSA-N 120.195 2.529 0 40 AFAB COc1c(Cl)ccc(F)c1F 91252038 ZLXLBDWCQIFFMA-UHFFFAOYSA-N 178.565 2.627 0 40 AFAB Oc1cccc2cc(F)c(F)cc12 144565889 QHRZDHSMAPYXQD-UHFFFAOYSA-N 180.153 2.824 0 40 AFAB CCCCO[C@@H]1CN[C@@H](CCCC)C1 217853883 QSJQWJAOPJHBAZ-RYUDHWBXSA-N 199.338 2.724 0 40 AFAB CC(C)c1ccc2cc(N)ccc2n1 238215911 BMYIIVZEYIGQQE-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB Cc1nc2c(Cl)c(F)ccc2[nH]1 258329862 BPSWTFFXGGAFAV-UHFFFAOYSA-N 184.601 2.664 0 40 AFAB CC(C)[C@@]12CC[C@@H](C[C@H]1O)C2(C)C 575423167 KXJWFVAPKDKHSY-UMNHJUIQSA-N 182.307 2.830 0 40 AFAB Cc1ncccc1Oc1nccs1 1888866238 FUTIDAUBKKJOOI-UHFFFAOYSA-N 192.243 2.639 0 40 AFAB CC[C@@H](C)NC(=O)c1ccc(C)cc1 383484 TVYWANJJHAGEAL-SNVBAGLBSA-N 191.274 2.523 0 40 AFAB CC(C)[C@](C)(O)c1ccccc1 1555565 KZVSJCRPDWUPEP-NSHDSACASA-N 164.248 2.550 0 40 AFAB C1=C(N2CCCCC2)CCC1 2569835 SWSBEBHRHKHUHH-UHFFFAOYSA-N 151.253 2.540 0 40 AFAB C[C@@]12OCCC[C@H]1[C@H]1CCCC[C@@H]12 5103415 YDTQJDFLIHSVFR-BJDJZHNGSA-N 180.291 2.992 0 40 AFAB CC[C@@H](C)Oc1cc(F)ccc1N 20217263 QYDPZQUGRQSODV-SSDOTTSWSA-N 183.226 2.585 0 40 AFAB CCCC(=O)Cc1ccc(F)cc1F 50885673 MBIQAUVWEXCINW-UHFFFAOYSA-N 198.212 2.877 0 40 AFAB C[C@@]1(c2ccccc2Cl)C[C@@H]1CN 54588189 XCUQIMVMGDBDQB-LDYMZIIASA-N 195.693 2.576 0 40 AFAB CCCC1(CCC)CCCN1 75542338 RCDUVHIXLKAHCE-UHFFFAOYSA-N 155.285 2.709 0 40 AFAB C[C@H]1CC(CC(=O)O)C[C@H](C)C1 82830345 SAPDLXARPDCUQI-HTQZYQBOSA-N 170.252 2.533 0 40 AFAB CC(C)[C@H](O)CSc1ccccc1 83501469 JYKAAQDFSNKNJE-LLVKDONJSA-N 196.315 2.796 0 40 AFAB in-vitro Cc1ncccc1NC1CCCC1 85711640 LDTAHVODYACQSR-UHFFFAOYSA-N 176.263 2.745 0 40 AFAB CCC(=O)[C@H]1C[C@@H](C(C)C)CCC1=O 107639884 YSUPRZYAQCHTJE-VHSXEESVSA-N 196.290 2.607 0 40 AFAB C[C@H]1CNCc2cc(F)c(Cl)cc21 1857794689 KQRPZNBAJHZTNL-LURJTMIESA-N 199.656 2.686 0 40 AFAB CC[C@@H](C)OC(C)(C)C 2010402 WMZNUJPPIPVIOD-SSDOTTSWSA-N 130.231 2.600 0 40 AFAB in-vitro CCOc1cc(C)c([C@@H](C)O)c(C)c1 71456883 NDKBDOPQACPDMD-SNVBAGLBSA-N 194.274 2.755 0 40 AFAB [C-]#[N+]c1cccc(C)c1C 95698169 FALDXOCRXXUAHJ-UHFFFAOYSA-N 131.178 2.854 0 40 AFAB CC(C)/C=C1\CCCC[C@H]1O 2255578 BEIUAJCAQMAUGU-TTZKWOQHSA-N 154.253 2.504 0 40 AFAB O[C@@]12CCCC[C@@H]1c1ccccc12 3847728 RINGNMPHLXPJRL-VXGBXAGGSA-N 174.243 2.545 0 40 AFAB C[C@@H](O)CC[C@@H]1CC=CCC1 4748366 GQBLGWKADKBNOT-NXEZZACHSA-N 154.253 2.504 0 40 AFAB C[C@H]1CC[C@@H](C)N1c1ccccc1N 17957876 OHABGCYIWHNTLE-AOOOYVTPSA-N 190.290 2.646 0 40 AFAB CC[C@@H](C)NCCc1cccc(F)c1 36778628 VLQXVXHUKKIUAT-SNVBAGLBSA-N 195.281 2.756 0 40 AFAB CC(C)c1ccsc1C(=O)O 38342013 CGMGPCMCOGRNSC-UHFFFAOYSA-N 170.233 2.570 0 40 AFAB in-vitro CC(C)COCc1cccc(O)c1 72209356 PMHFQOPZMKYSKB-UHFFFAOYSA-N 180.247 2.565 0 40 AFAB C/C=C/C=C\CCC 79598035 NZLCAHVLJPDRBL-AXDYLVROSA-N 110.200 2.919 0 40 AFAB CC(C)Cc1ccccc1C=O 82667913 PESCNKPSEKLCQO-UHFFFAOYSA-N 162.232 2.698 0 40 AFAB C=Cc1ccc2ncccc2c1 82762022 LBFCGFOMLOEOBR-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB CC(C)(O)c1ccc(Cl)cc1F 87263426 BYZYXGDBWWBHMF-UHFFFAOYSA-N 188.629 2.707 0 40 AFAB [C-]#[N+]c1ccccc1Br 95698338 FXDYPEVMVGKJNS-UHFFFAOYSA-N 182.020 3.000 0 40 AFAB in-vitro BrC1=CCc2ccccc21 95863209 SNPZOSOMWHKZTA-UHFFFAOYSA-N 195.059 2.979 0 40 AFAB Cc1cnc2cccc(Cl)c2n1 98175255 NNWOECGSOQVJNL-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB O=C1CC(=O)CC(C2CCCCC2)C1 101704824 LCYBPPUTWMUXAX-UHFFFAOYSA-N 194.274 2.505 0 40 AFAB FC1(F)CCCCCC1 136685121 QMPLRMBRFCVKDN-UHFFFAOYSA-N 134.169 2.976 0 40 AFAB Cc1ccc(/C=C/[n+]2ccccc2)cc1 1609536 MZVYRWPKSUOHJJ-FMIVXFBMSA-N 196.273 2.910 0 40 AFAB CCc1ccc(Cl)c(O)c1 2567846 CKMBKXCVJBMYOH-UHFFFAOYSA-N 156.612 2.608 0 40 AFAB in-vitro CCOc1ccc(C)c(C)c1 2567867 JROKZJTUJMANQI-UHFFFAOYSA-N 150.221 2.702 0 40 AFAB in-vitro Nc1ccccc1NNc1ccccc1 3845146 AHRMZVUDBZEZKW-UHFFFAOYSA-N 199.257 2.708 0 40 AFAB CN(C)CCC1=CC[C@@H]2C[C@H]1C2(C)C 4800757 VDWWSWVFXKVAHE-VXGBXAGGSA-N 193.334 2.931 0 40 AFAB CC1=N[C@@H](C)S[C@@H](C)S1 5763949 NFYXFXOCHNOCMZ-INEUFUBQSA-N 161.295 2.577 0 40 AFAB c1ccc(Nc2cccs2)nc1 12921694 VPGOHRARJPUGDB-UHFFFAOYSA-N 176.244 2.887 0 40 AFAB Clc1ccc(CNCC2CC2)cc1 19884600 SCYOTFXMCZDRDI-UHFFFAOYSA-N 195.693 2.840 0 40 AFAB CC(C)c1nnc(-c2ccccc2)o1 34412050 AWIGHZUAXGVJSJ-UHFFFAOYSA-N 188.230 2.860 0 40 AFAB Cc1ccc2c(F)c(F)ccc2n1 39627244 UQKAMONIMDBCIM-UHFFFAOYSA-N 179.169 2.821 0 40 AFAB COCC(=O)c1cccc(C(C)C)c1 43504874 TYLHCNDEKKKZQH-UHFFFAOYSA-N 192.258 2.639 0 40 AFAB O[C@H]1CCCC[C@@H]1c1ccc(F)cc1 53751450 WOONSTDBFNVLTK-NEPJUHHUSA-N 194.249 2.844 0 40 AFAB in-vitro CCOc1cc(S)ccc1C 95731931 RQFLZYLXJLMWSF-UHFFFAOYSA-N 168.261 2.682 0 40 AFAB c1ccc(CCn2cccc2)cc1 1422314 KKCMGDGJMRZKJP-UHFFFAOYSA-N 171.243 2.731 0 40 AFAB CC(C)(C)Cc1ccc(O)cc1 1841314 ICTHGQKQYABWMV-UHFFFAOYSA-N 164.248 2.981 0 40 AFAB in-vitro CC1CCC2(CC1)OCC(C)(C)CO2 4783389 OKRFXUHFFPQBMB-UHFFFAOYSA-N 198.306 2.966 0 40 AFAB Cc1nn(C2CCCCC2)c(C)c1N 20210328 WJBNSDMDLXOOEB-UHFFFAOYSA-N 193.294 2.587 0 40 AFAB in-vitro O=C(O)CC/C=C/c1ccccc1 33844338 ISCHCBAXHSLKOZ-XBXARRHUSA-N 176.215 2.565 0 40 AFAB in-vitro CC[C@H](C)NCc1cc(F)ccc1F 37228232 KTVQCUMBQVUNQR-QMMMGPOBSA-N 199.244 2.853 0 40 AFAB CCc1cc(Cl)ccc1C(=O)O 39017870 OYRBBSKHKUSUBI-UHFFFAOYSA-N 184.622 2.601 0 40 AFAB in-vitro Cc1cc2ccc(C=O)nc2cc1C 40537982 BCTADYFWWHNBIH-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB Nc1cc(-c2ccco2)ccc1F 41048853 VHSWCGZYIBRVDT-UHFFFAOYSA-N 177.178 2.668 0 40 AFAB in-vitro COc1ccc(-c2ccccc2)nc1 47211968 PRDQKJXUCGDSJR-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB CCNCc1ccn([C@H](C)CC)c1 223692704 BSVWTMXLQNWFTC-SNVBAGLBSA-N 180.295 2.569 0 40 AFAB Cc1cc(Cl)c2ccnc(C)c2n1 1857791441 OVGYJDKYTRMSPG-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB CCCNc1ccc(C(C)=O)cc1 4622136 XLKDSYHBEKKNKX-UHFFFAOYSA-N 177.247 2.711 0 40 AFAB COc1ccnc2ccc(C)cc12 6420866 DTKDECMXVFQCGW-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB CC[C@@]1(C)N=C(C)[C@H](C)S1 31343054 CUKBJUCZKNWFOP-YUMQZZPRSA-N 157.282 2.709 0 40 AFAB CCOC(=O)CCCC(C)(C)C 34742679 DGIFPHVHSPAVHB-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB Cc1cc(F)cc([C@](C)(O)C2CC2)c1 86692677 KVQSMEALMXCEKC-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB CCc1ccccc1[C@@](C)(O)CC 95739057 AXFSUIFHUNEHCV-LBPRGKRZSA-N 178.275 2.867 0 40 AFAB CCCCCC[C@@H]1CCC[C@@H]1NN 104556343 CBDYMWOOXPHFDK-MNOVXSKESA-N 184.327 2.589 0 40 AFAB CCCCN1C[C@@H]2CC=CC[C@H]2C1 1682879 DZWKCGBJDRQHFU-RYUDHWBXSA-N 179.307 2.685 0 40 AFAB CC(C)CCC[C@H](C)C(=O)O 2001205 MDAPKSVKYITQHQ-QMMMGPOBSA-N 158.241 2.533 0 40 AFAB in-vitro O[C@]12CCCC[C@H]1c1ccccc12 3847727 RINGNMPHLXPJRL-RYUDHWBXSA-N 174.243 2.545 0 40 AFAB Cc1cc(C)c2ccc(Cl)nc2n1 12933380 HLCDGFNOHFBIMK-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB in-vitro Cc1c(Cl)cc(N)c(N(C)C)c1C 22121902 CQMLVBGUVWFOIO-UHFFFAOYSA-N 198.697 2.605 0 40 AFAB CCN[C@H]1CCCOc2ccccc21 35652703 MJVUTQATBUWPDF-NSHDSACASA-N 191.274 2.510 0 40 AFAB Nc1cc(F)ccc1SC(F)F 37195041 FOZOVXHRIPCKTM-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB C=Cc1cnc(SC)cc1C 72223041 NZQUHMASTUJSED-UHFFFAOYSA-N 165.261 2.755 0 40 AFAB O=C1CC(c2cccc(Cl)c2)C1 72266317 MPIYPDUURJOKRP-UHFFFAOYSA-N 180.634 2.787 0 40 AFAB in-vitro Oc1cc(-c2ccc(Cl)cc2)on1 96529650 DLYXFWMNCVTAMQ-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB C=C/C=C/CN(C)Cc1ccccc1 1581108 FKDSCCBKISBSFR-XBXARRHUSA-N 187.286 2.861 0 40 AFAB CCOC(=O)[C@]1(C)CC12CCCCC2 1714066 LZFQSADGORNAOH-NSHDSACASA-N 196.290 2.910 0 40 AFAB C1CCC(CC[C@H]2CCCN2)C1 3732280 BJACRYSSJIXZFR-LLVKDONJSA-N 167.296 2.709 0 40 AFAB in-vitro COc1ccc(N(N=O)C(C)C)cc1 5249313 XKLRWPXGKAULFW-UHFFFAOYSA-N 194.234 2.591 0 40 AFAB N[C@H]1CCC[C@@H]1CCc1ccccc1 22129973 IHXFUYTXTVDHIK-OLZOCXBDSA-N 189.302 2.747 0 40 AFAB CN[C@H](C)c1ccccc1OC(C)C 34820749 VPJJAEAGZGZMHP-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB C=Cc1sccc1C 38875311 YQNNMEFXEVCWEZ-UHFFFAOYSA-N 124.208 2.700 0 40 AFAB Cc1cc(F)ccc1CNCC(C)C 50569009 GDFFBRUUILPRBQ-UHFFFAOYSA-N 195.281 2.880 0 40 AFAB O=Cc1cc(C(F)(F)F)cs1 80261153 BRJDFNMABHVXNZ-UHFFFAOYSA-N 180.150 2.579 0 40 AFAB CC1(C)CNc2cc(F)ccc21 82587620 DBOCDDQLMXSTPI-UHFFFAOYSA-N 165.211 2.529 0 40 AFAB in-vitro CC(C)c1c[nH]c2ccc(N)cc12 220838757 DEYAKXUPIKPLHX-UHFFFAOYSA-N 174.247 2.874 0 40 AFAB Cc1ccc(CNC2CCCC2)o1 385600 XGCFNYDOXGOOMJ-UHFFFAOYSA-N 179.263 2.620 0 40 AFAB FC(F)(F)C=C(Cl)Cl 2578125 ISCYUDAHBJMFNT-UHFFFAOYSA-N 164.941 2.868 0 40 AFAB CC(=O)O[C@@H]1CCC[C@H]2CCC[C@@H]21 4692231 BZEIRCPSRDXWNI-OUAUKWLOSA-N 182.263 2.518 0 40 AFAB OCc1cccc(-c2cccs2)c1 5177692 SATFADRDDGOLJP-UHFFFAOYSA-N 190.267 2.907 0 40 AFAB in-vitro Cc1cc(CCC(=O)O)ccc1Cl 36179924 PCLIPGMIRVJYFB-UHFFFAOYSA-N 198.649 2.666 0 40 AFAB in-vitro Cc1c[nH]c(-c2ccccc2)c1 37624127 YIAAMAHGPLMCJP-UHFFFAOYSA-N 157.216 2.990 0 40 AFAB FC[C@@H]1CCCN1Cc1ccccc1 38350662 ABOUERVZECNFBI-LBPRGKRZSA-N 193.265 2.621 0 40 AFAB CC(C)c1ccccc1C[C@H](C)O 39191479 JWYIYYPZFBZPMG-JTQLQIEISA-N 178.275 2.733 0 40 AFAB ONc1cccc(C(F)(F)F)c1 40435263 BTBCKFKJZWXNSB-UHFFFAOYSA-N 177.125 2.507 0 40 AFAB Cc1ccc(F)c2ncccc12 85399723 CDPAWBWUZAAXOK-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB Cc1ccnc(C(F)(F)F)c1F 222075783 KYRRCKDGRBRGBI-UHFFFAOYSA-N 179.116 2.548 0 40 AFAB C[C@H](Oc1ccccc1)c1ccno1 3017436 KDIXMMFXEOAPSC-VIFPVBQESA-N 189.214 2.815 0 40 AFAB CC[C@@H](C)C[C@](C)(O)CC 5225465 NOSOEGQGQOMHBF-RKDXNWHRSA-N 144.258 2.584 0 40 AFAB Cc1cccc(-n2c(C)ccc2C=O)c1 9261653 ALTWKSYVSIRHDZ-UHFFFAOYSA-N 199.253 2.907 0 40 AFAB CC[C@@H]1CNCC[C@@H]1c1ccccc1 34408447 HJLMDBFLDGLUCM-YPMHNXCESA-N 189.302 2.790 0 40 AFAB COc1ccc(C(=O)O)cc1C(C)C 34446975 PQDZTSSEWJIYOO-UHFFFAOYSA-N 194.230 2.517 0 40 AFAB in-vitro CCC[C@@H]1CCc2nc(N)sc2C1 36459453 JBMJUFXLQKSCQL-SSDOTTSWSA-N 196.319 2.630 0 40 AFAB in-vitro Cc1cccc(C)c1OC(F)F 41168499 PNKVCOHWPFOIMT-UHFFFAOYSA-N 172.174 2.905 0 40 AFAB CC(C)CC[C@@H](N)c1cccnc1 43374364 DXZNKCCYYNZNOL-LLVKDONJSA-N 178.279 2.518 0 40 AFAB CCC(=O)c1ccc(F)cc1C 55199496 TWYMZOGXZKHSGS-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB CC1(C)CCc2cc(C=O)ccc21 75564749 HZDXYCHIJMRKPB-UHFFFAOYSA-N 174.243 2.723 0 40 AFAB CCOc1c(F)cc(S)cc1F 95731918 RXOTYWPBWVENRY-UHFFFAOYSA-N 190.214 2.652 0 40 AFAB CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100022257 KGEKLUUHTZCSIP-UMNHJUIQSA-N 196.290 2.764 0 40 AFAB world Cc1nc2c(C)cccc2c2c1COC2 158981 NOVQTADMBRJFMW-UHFFFAOYSA-N 199.253 2.882 0 40 AFAB CC(=O)CCc1cccc(Cl)c1 1592625 OKHTXMYUDWHGOC-UHFFFAOYSA-N 182.650 2.862 0 40 AFAB in-vitro CCC1(CC)C(=O)C(CC)(CC)C1=O 1612400 ZXNNSNWXWTXRBG-UHFFFAOYSA-N 196.290 2.751 0 40 AFAB OCc1cccc(-c2ccsc2)c1 4277414 VSWBZMMHNMDWJL-UHFFFAOYSA-N 190.267 2.907 0 40 AFAB in-vitro CC(C)CNCc1ccccc1F 6883658 MXIQSNZZFFIORF-UHFFFAOYSA-N 181.254 2.571 0 40 AFAB in-vitro CC(=O)c1cc(C)n(CC(C)C)c1C 9246044 DPWCOPWRONBCAT-UHFFFAOYSA-N 193.290 2.964 0 40 AFAB Nc1cc(N2CCCC2)ccc1Cl 32009459 WFWMHZATRORIQC-UHFFFAOYSA-N 196.681 2.522 0 40 AFAB c1ccc2c(-c3ccncc3)n[nH]c2c1 39132370 MSRXUUDVRNWSTN-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB in-vivo Cc1cc(C=O)cn1-c1ccccc1 48508564 LMZYQUBKLAWWKP-UHFFFAOYSA-N 185.226 2.598 0 40 AFAB COc1cc(C(C)(C)C)ccc1N 71614748 KKWCHQCOINWUAE-UHFFFAOYSA-N 179.263 2.575 0 40 AFAB C1CCC2(CC1)CCCNCC2 82402303 ZWAATVZJDIHKSZ-UHFFFAOYSA-N 167.296 2.710 0 40 AFAB in-vitro Cc1ccc(Cl)cc1CC(C)(C)O 95729120 SBXAKSCVAHRBGZ-UHFFFAOYSA-N 198.693 2.962 0 40 AFAB O=CNc1cc(Cl)cc(Cl)c1 1682180 UIMXXUKNTRPASK-UHFFFAOYSA-N 190.029 2.562 0 40 AFAB CCCCCC1CC(C(=O)O)C1 1845031 SGBWSTLGMWTQON-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CCCC(=O)c1cccc(C)c1 2166563 HFIOTNXMNPDTLO-UHFFFAOYSA-N 162.232 2.978 0 40 AFAB in-vitro Nc1ccccc1-c1cccs1 2525692 IIKZLOXDTZHOAV-UHFFFAOYSA-N 175.256 2.997 0 40 AFAB in-vitro CCCCc1ccc(C(=O)OC)cc1 2565053 XJRYQLPELPLPHZ-UHFFFAOYSA-N 192.258 2.816 0 40 AFAB in-vitro c1ccc(-c2ncc3n2CCCC3)cc1 12062420 OOOJOBDFIYYUSP-UHFFFAOYSA-N 198.269 2.886 0 40 AFAB O=C(O)/C=C\c1cccc2ccccc12 12358770 WPXMLUUYWNHQOR-HJWRWDBZSA-N 198.221 2.938 0 40 AFAB Fc1cncc(Cl)c1Cl 14982617 RRBXQAHIBCOBQD-UHFFFAOYSA-N 165.982 2.528 0 40 AFAB CC(C)[C@@H](N)c1ccc(F)c(F)c1 19968384 YDJBORNWZZLRGS-SNVBAGLBSA-N 185.217 2.621 0 40 AFAB Cc1ccc2sccc2n1 32190006 FLWXYOZWTCSAQC-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB CC(=O)[C@@H](C)Sc1ccc(F)cc1 35181535 GYHAPTZJKMSCIH-MRVPVSSYSA-N 198.262 2.895 0 40 AFAB CNc1ccccc1N1CCCCC1 62796668 NAMUMBGRAOBCFF-UHFFFAOYSA-N 190.290 2.719 0 40 AFAB N[C@H]1CCCC2(CCCCC2)C1 76596333 KCGFNQXJENWZMG-JTQLQIEISA-N 167.296 2.838 0 40 AFAB O=C(c1ccccc1)C12CC3C[C@H]1[C@H]2C3 104129965 YTGRLHYXDOUEOZ-DPFJGMLESA-N 198.265 2.915 0 40 AFAB C=Cc1ccccc1OC(F)F 147350639 DXAFHCFQIDLQNL-UHFFFAOYSA-N 170.158 2.931 0 40 AFAB CCCC[C@H](C)CCCCO 2035912 DBJSFYCKLLBKGB-JTQLQIEISA-N 158.285 2.975 0 40 AFAB in-vitro CSCc1ccc(F)cc1 2507453 GJVVFBQVYNPXAD-UHFFFAOYSA-N 156.225 2.689 0 40 AFAB CCCNc1ccc(F)cc1 6950483 CPBZXHWWPFPWMN-UHFFFAOYSA-N 153.200 2.648 0 40 AFAB C(=C/c1ncccn1)\c1ccccc1 12410158 JVOZXKIBCDWEKA-BQYQJAHWSA-N 182.226 2.647 0 40 AFAB COc1ccc2cccc(C=O)c2c1 13548077 WYDUFXRPFJPXGH-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB in-vitro Cc1ccccc1[C@@H]1CCC(=O)C1 32006740 BXCHHGSLVCJENB-SNVBAGLBSA-N 174.243 2.832 0 40 AFAB CC/C(C)=C/C=C\C(C)(C)O 33953275 BOGURUDKGWMRHN-MKKAVFGOSA-N 154.253 2.670 0 40 AFAB CC(C)(C)OC(=O)N1[C@H]2CCCC[C@H]21 34568531 BWBYMNXVYXQBGF-USUYBEQLSA-N 197.278 2.548 0 40 AFAB Cc1nc(-c2ccco2)cs1 84846946 AGIHEIJGDJIILG-UHFFFAOYSA-N 165.217 2.712 0 40 AFAB CCCC(=O)Oc1cccc(C)c1 1597231 GYQSJJGXMUTZPU-UHFFFAOYSA-N 178.231 2.701 0 40 AFAB CCCCNCCc1ccccc1 5309264 WDMJWWMDMSQIGM-UHFFFAOYSA-N 177.291 2.619 0 40 AFAB Cc1cc(C(=O)NC(C)C)c(C)s1 12906917 ODGCLVKBWHXNKT-UHFFFAOYSA-N 197.303 2.503 0 40 AFAB CCCN[C@H]1CCc2ccccc2C1 27858949 CHNZNFYUKYAHER-ZDUSSCGKSA-N 189.302 2.544 0 40 AFAB in-vitro CC(C)(C)[C@H]1CCCC[C@@H]1CN 37245872 BCJUIYLDLKQNTA-ZJUUUORDSA-N 169.312 2.798 0 40 AFAB in-vitro CC(=O)c1ccc(C(F)F)cc1 39072665 XSVXRIZSFVAIRI-UHFFFAOYSA-N 170.158 2.827 0 40 AFAB in-vitro Clc1ccc([C@H]2CCCCN2)cn1 83281612 MFXUKXSXRHICJE-SECBINFHSA-N 196.681 2.550 0 40 AFAB CC1(CC(=O)O)CCCCCC1 107122713 CTQCPWZWYQKZTC-UHFFFAOYSA-N 170.252 2.822 0 40 AFAB CC(C)(C)c1ccc(C(=O)O)c(F)c1 113962112 UGLNBDINYJXPIA-UHFFFAOYSA-N 196.221 2.821 0 40 AFAB Nc1ccc(Cc2ccccc2)c(O)c1 1556319 RKPUSTOGZQFILJ-UHFFFAOYSA-N 199.253 2.565 0 40 AFAB COC[C@H](C)Nc1cc(C)ccc1F 53172821 YZBFESVIMWMLJB-VIFPVBQESA-N 197.253 2.581 0 40 AFAB COc1ccc2cc(C=O)sc2c1 75426525 VHVRCXIIFVHBFI-UHFFFAOYSA-N 192.239 2.722 0 40 AFAB in-vitro CCC[C@@H](O)c1ccc(COC)cc1 83969702 LKTKOXMPDNSYQQ-GFCCVEGCSA-N 194.274 2.667 0 40 AFAB O=C(O)c1ccc(-c2ccc[cH-]2)cc1 100835433 NKOVVJGJIFXWHR-UHFFFAOYSA-N 185.202 2.771 0 40 AFAB Cc1c(F)cccc1[C@@H]1C[C@@H]1[C@@H](C)O 225673819 NFZOHHBTLCICDG-IEBDPFPHSA-N 194.249 2.618 0 40 AFAB CCCn1ccc(CO[C@H](C)CC)n1 408715459 QAEQJKLZKIZLCG-SNVBAGLBSA-N 196.294 2.608 0 40 AFAB Nc1c2c(cc3c1CCC3)CCCC2 2088617618 UGWVKHTWGUUUBF-UHFFFAOYSA-N 187.286 2.636 0 40 AFAB CCc1cccc2c(C=O)ccnc12 1526881 HWJAMZBOQHIPKD-UHFFFAOYSA-N 185.226 2.610 0 40 AFAB CCOC(=O)Nc1ccc(F)cc1C 1682761 RKTRQYBNBICRAE-UHFFFAOYSA-N 197.209 2.703 0 40 AFAB CC/C=C/CCCCCCO 5459511 JPYLHKPRBLLDDJ-ONEGZZNKSA-N 156.269 2.895 0 40 AFAB CC(C)c1ccc2[nH]ncc2c1 95098258 XYEKVCDZBKLYKQ-UHFFFAOYSA-N 160.220 2.686 0 40 AFAB C[C@@H]1C=CN(C(=O)OC(C)(C)C)CC1 95634884 KTUITLXLOCRTDS-SECBINFHSA-N 197.278 2.777 0 40 AFAB in-vitro C1=C[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1 100027848 HANKSFAYJLDDKP-ZYUZMQFOSA-N 134.222 2.609 0 40 AFAB C1=C(N2CCCC2)CCCCC1 100060808 UETVMGUBKRBHAV-UHFFFAOYSA-N 165.280 2.930 0 40 AFAB CNc1cccc2ccc(O)cc12 148247573 YKFYGLCCTFKKCE-UHFFFAOYSA-N 173.215 2.587 0 40 AFAB Cc1c[n+](C)c(C)cc1-c1ccccc1 1024937 XCXYAGVWZJWECO-UHFFFAOYSA-N 198.289 2.795 0 40 AFAB CC[C@@H](C)CC[C@H](C)CC(=O)O 2037566 GNEWRJUMMBRLST-BDAKNGLRSA-N 172.268 2.924 0 40 AFAB Nc1c(S)ccc2ccccc12 5162868 VPSMSRGGNXFQIO-UHFFFAOYSA-N 175.256 2.711 0 40 AFAB Cc1cc(C)[s+]s1 5203166 DFTGMMZBIRAWLK-UHFFFAOYSA-N 131.245 2.708 0 40 AFAB CCNCc1cc2ccccc2o1 12650877 WQOVUJNBLMNJEC-UHFFFAOYSA-N 175.231 2.542 0 40 AFAB in-vitro Nc1ccccc1OCC1CCCC1 14629112 SKSAVLKFSOXOTH-UHFFFAOYSA-N 191.274 2.838 0 40 AFAB CC1(C)CCC[C@]2(C)OC(=O)C[C@H]12 14722806 IGSYVKHPYSDDQD-KCJUWKMLSA-N 182.263 2.518 0 40 AFAB C[C@@H]1O[C@H]1c1cccc(Cl)c1 22222666 GXEJBHVLGLPIFE-IMTBSYHQSA-N 168.623 2.800 0 40 AFAB CCNc1ccc(F)cc1Cl 34937875 DOKIJGWKNQOHAU-UHFFFAOYSA-N 173.618 2.911 0 40 AFAB Nc1ncc(-c2ccc(F)cc2)s1 38069011 ADOSTLZJKSBUSD-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB in-vitro CCCC[C@@H](CC)Cn1cc(N)cn1 43455023 RNKLSKFWUUOMIW-SNVBAGLBSA-N 195.310 2.682 0 40 AFAB CC[C@@H](N)C(C)(C)c1ccccc1 62773193 QAANWISRRVHSLH-LLVKDONJSA-N 177.291 2.702 0 40 AFAB in-vitro CC(C)N1CCC[C@H]1c1ccco1 72221547 CZZTYWXEPILSHQ-JTQLQIEISA-N 179.263 2.825 0 40 AFAB C[C@H](N)[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350847 SYHVXOTXZPIFPO-UXCLJVHYSA-N 181.323 2.796 0 40 AFAB Cc1nc(=S)c2c(C)csc2[nH]1 1560360 LKLVEROFEHGXMW-UHFFFAOYSA-N 196.300 2.971 0 40 AFAB CCCC[C@H](CC)[C@@H](O)CC(C)=O 1687116 KLFOGTXGKVUOOT-QWRGUYRKSA-N 186.295 2.543 0 40 AFAB CC(C)CC(=O)c1ccccc1O 1705284 HLWSQLFDQRUYCA-UHFFFAOYSA-N 178.231 2.621 0 40 AFAB CCOC(=O)N(CC)c1ccccc1 1866982 XEFYPTRGVWLMHB-UHFFFAOYSA-N 193.246 2.669 0 40 AFAB C[C@H]1CC(C)(C)CC2(C1)OCCCO2 2033467 WMQPHZWRWIPBFD-JTQLQIEISA-N 198.306 2.966 0 40 AFAB CC(C)=CC[C@H]1CCCC1=O 2575456 NKESYZVOSBUNKQ-SECBINFHSA-N 152.237 2.712 0 40 AFAB C=Cn1cccc1-c1ccco1 5725942 XPSPDDNEMDTADU-UHFFFAOYSA-N 159.188 2.849 0 40 AFAB Cc1nccc2c1[nH]c1cc(O)ccc12 5765036 SATMZMMKDDTOSQ-UHFFFAOYSA-N 198.225 2.730 0 40 AFAB aggregator,endogenous,in-man c1ccc(-c2cc[nH]c2)cc1 6744541 LJDRAKFYYGCAQC-UHFFFAOYSA-N 143.189 2.682 0 40 AFAB in-vitro Cc1ccccc1OC(F)F 14628557 UZMXDPPOKPYMPR-UHFFFAOYSA-N 158.147 2.596 0 40 AFAB COc1cccc([C@@](C)(O)C(C)C)c1 37415691 RUEVSRNFZIGFSM-LBPRGKRZSA-N 194.274 2.559 0 40 AFAB Cc1c(C)c(C)[c-](C)c1C 59299461 GPVVSRKZVHQKIX-UHFFFAOYSA-N 135.230 2.948 0 40 AFAB CC[C@@H](O)c1ccc(Cl)cc1F 62785579 YCJICBFLMMWAGY-SECBINFHSA-N 188.629 2.923 0 40 AFAB in-vitro FC1(F)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1(F)F 103531945 RKBDIAMXCKXCEJ-DBRKOABJSA-N 192.155 2.709 0 40 AFAB Cc1nccc(Nc2ccccc2)n1 200638398 JQOLWIPOMFIOMU-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB Cc1ccc2sc(C(=O)O)cc2c1 161990 OUFWTHMQVXSBCF-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB in-vitro CCCC(=O)Nc1ccc(F)cc1F 514131 YTNOCFWORLUHSA-UHFFFAOYSA-N 199.200 2.703 0 40 AFAB Cc1cc(-c2ccccc2)cc(C)[n+]1[O-] 1602284 JBOZQXDGQZAQKU-UHFFFAOYSA-N 199.253 2.604 0 40 AFAB C1=CC=C2C=CC=CC(=C1)COC2 3847119 PYIPOFCHCHYBRL-UHFFFAOYSA-N 172.227 2.552 0 40 AFAB Cc1ccc(C(=O)c2cccnc2)cc1 5165880 CXDYOXSPZUWEQX-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB in-vitro CC[C@@H](C)C(=O)Nc1cccc(F)c1 5593249 SZVSQPGNEFUGQK-MRVPVSSYSA-N 195.237 2.810 0 40 AFAB Cc1ccc([C@H]2CCC[C@@H]2O)cc1 15440761 NCTLUXMEQFNRRT-NEPJUHHUSA-N 176.259 2.623 0 40 AFAB in-vitro OCc1cc2c(F)cccc2s1 63110881 VRHVHHZXYVVURV-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB C[C@H]1CCc2c(F)cccc2C1=O 71488992 FLDTXNMPWCQWKQ-ZETCQYMHSA-N 178.206 2.591 0 40 AFAB in-vitro C=Cc1c[nH]c(=S)cc1C 72223795 UMEHQFNWRCDEGA-UHFFFAOYSA-N 151.234 2.696 0 40 AFAB CSc1cc(N)ccc1Cl 83824735 HHCNLVDSVIDHKJ-UHFFFAOYSA-N 173.668 2.644 0 40 AFAB CC(C)c1cccc(C[C@H](C)O)c1 84285851 PTCONCVHDYBONT-JTQLQIEISA-N 178.275 2.733 0 40 AFAB Cc1cc(C)c(C(C)(C)O)c(C)c1 1610420 JFDXATFYWOLYQQ-UHFFFAOYSA-N 178.275 2.839 0 40 AFAB O=C(O)c1cccc(C2=CCCC2)c1 1715560 IZDPNQZFILSFTE-UHFFFAOYSA-N 188.226 2.952 0 40 AFAB CCOCCNc1c(C)cccc1C 2292345 ATTALTWHPRXPEA-UHFFFAOYSA-N 193.290 2.752 0 40 AFAB CCCCC[C@H](C)CC(=O)O 2530732 YKSWLQPMYFCNBG-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB CCCC[C@@H](CC)C1OCCO1 2581960 LQSZQAHPRJMRET-SECBINFHSA-N 172.268 2.576 0 40 AFAB Cc1cc(C)c2c(C=O)c(C)[nH]c2c1 6677776 VMMHUDFDMIHNIQ-UHFFFAOYSA-N 187.242 2.906 0 40 AFAB CCCC[C@@H](N)c1cccs1 19842304 XOFHPRWKOBDSSI-MRVPVSSYSA-N 169.293 2.938 0 40 AFAB COc1ccc(NC(C)C)c(OC)c1 19903435 SJPUJXNVARWDGQ-UHFFFAOYSA-N 195.262 2.524 0 40 AFAB CCc1ccc([C@@H]2C[C@H]2[C@@H](C)O)cc1 20392056 PUQXZUAHIHMNLJ-ICCXJUOJSA-N 190.286 2.733 0 40 AFAB CNC1c2ccccc2-c2ccccc21 22143540 VMSWKZSHYGFUPI-UHFFFAOYSA-N 195.265 2.976 0 40 AFAB in-vitro CCCCC(C)(C)C(=O)OCC 33637547 LFKWULYOKKJLPP-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB Cc1ccccc1OCc1ccccn1 70256222 QCZSYNSLABZWNC-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB c1cc(-c2ccn[nH]2)c2ccncc2c1 72207101 RCBKZAHRHZRJJU-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Fc1cccc2[nH]c(Cl)cc12 88189914 ZUEUZSPLOMHDIY-UHFFFAOYSA-N 169.586 2.960 0 40 AFAB Cc1cc(O)cc(C(F)(F)F)c1F 91252066 ZYLHFHFPFCTERO-UHFFFAOYSA-N 194.127 2.859 0 40 AFAB CCCNc1cc(C)c(N)cc1C 223779388 MBKXNZUXJGFUCP-UHFFFAOYSA-N 178.279 2.708 0 40 AFAB O=C1CCCC[C@@]12OC21CCCCC1 500051 LZUBZAVSRCTXLO-GFCCVEGCSA-N 194.274 2.601 0 40 AFAB CCCC[C@H](CC)[C@@H](C(C)=O)N(C)C 1693477 OAQOGWHPYWQUMY-NWDGAFQWSA-N 199.338 2.722 0 40 AFAB O[C@@H]1CCCc2ccc(Cl)cc21 19727015 IPHXZGPPFVUBEW-SNVBAGLBSA-N 182.650 2.710 0 40 AFAB in-vitro CC[C@](C)(O)c1cccc(Cl)c1 37379652 QECVDIBMWCTOAM-JTQLQIEISA-N 184.666 2.958 0 40 AFAB Cc1ccc(C2([C@H](C)O)CC2)cc1F 95739109 FYHHMVIQEWKVIM-VIFPVBQESA-N 194.249 2.547 0 40 AFAB CCCC[C@H]1CC[C@H](O)CC1 248264690 NUANGSLQWFBVEH-MGCOHNPYSA-N 156.269 2.728 0 40 AFAB CC[C@@H](C)CN[C@@H]1CSC1(C)C 388485146 YWRUNARVQAJHHC-RKDXNWHRSA-N 187.352 2.516 0 40 AFAB Nc1c(O)ccc2c1Cc1ccccc1-2 1628333 MSNZJYCXQLIKTM-UHFFFAOYSA-N 197.237 2.546 0 40 AFAB Oc1cccc(/C=C\c2ccncc2)c1 4691861 FIPNDRODDFDFAS-PLNGDYQASA-N 197.237 2.958 0 40 AFAB Fc1cccc(-c2ccccn2)c1 15441417 MFVNFXJHJBHQIS-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB C[C@@H]1CCC[C@H](c2ccccc2)N1 34449264 JYJBTYOECUQNLE-ZYHUDNBSSA-N 175.275 2.890 0 40 AFAB CN(c1ccccc1N)C1CCCC1 37084006 CIERFURFTWJJLF-UHFFFAOYSA-N 190.290 2.648 0 40 AFAB in-vitro CNc1cnc(-c2ccccc2)s1 71602939 VWJKUCOCVGZGMB-UHFFFAOYSA-N 190.271 2.852 0 40 AFAB c1ccc(-c2cc3ncncc3[nH]2)cc1 75824251 IKQJGSWCBOGJPL-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB Cc1cc(OC2(C)CC2)ccc1N 225579266 HVDFREZMUBBHKK-UHFFFAOYSA-N 177.247 2.509 0 40 AFAB CC(C)[C@H](F)COc1ccccc1N 256051808 KOMILSMVAYTKQI-SECBINFHSA-N 197.253 2.642 0 40 AFAB c1ccc([C@H]2C[C@H]2c2cc[nH]n2)cc1 575424434 ZXRHVGJRWVSMPI-GHMZBOCLSA-N 184.242 2.681 0 40 AFAB Clc1ccsc1-c1ccn[nH]1 1397739 HWXAHRPTUBINPQ-UHFFFAOYSA-N 184.651 2.792 0 40 AFAB in-vitro CC(C)CC(=O)C(C)(C)C 1646241 LXFHNTKYSUCXRB-UHFFFAOYSA-N 142.242 2.648 0 40 AFAB in-vitro CCOc1ccc(O)c2ccccc12 14612237 XYHQAQRXVQZBQV-UHFFFAOYSA-N 188.226 2.944 0 40 AFAB Cc1ccccc1[C@H](O)C(C)C 34104230 HNSKCRIMSDMNQQ-LLVKDONJSA-N 164.248 2.684 0 40 AFAB in-vitro CC(=O)c1cc(Cl)ccc1C 34514208 UEBGGERYVCEAEL-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB CCN1CCC[C@@H]1c1cc(C)ccn1 72211177 UGYJPZQYMRAWTG-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB Clc1ccc2c(c1)NCC21CC1 82872112 SOCRFVQAUXFCJV-UHFFFAOYSA-N 179.650 2.797 0 40 AFAB CCn1nnc2cccc3cccc1c32 5104490 CNRLHQMGPAARSU-UHFFFAOYSA-N 197.241 2.604 0 40 AFAB FC(F)n1ccnc1-c1ccccc1 43879542 KRHHAAOPSDYQCD-UHFFFAOYSA-N 194.184 2.945 0 40 AFAB Fc1ccc2c(c1)[C@@H]1C=C[C@H]2C1 71785808 ABCQDMLSRHMYNP-JGVFFNPUSA-N 160.191 2.966 0 40 AFAB Brc1cc2cnccc2o1 82384703 UIWMPJQOPAWOEU-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB Cc1c(Cl)cccc1CCCO 85393414 LEZKCFDGPQEFOH-UHFFFAOYSA-N 184.666 2.573 0 40 AFAB C1=C(c2ccccc2)C[C@H]2CC[C@H]1N2 101300453 VHBRUQHAUJNUAM-CHWSQXEVSA-N 185.270 2.594 0 40 AFAB in-vivo CCCCc1ccc(CO)n1C(C)C 226026842 BGNBYSBXXXKUPD-UHFFFAOYSA-N 195.306 2.904 0 40 AFAB FC(F)SCc1ccco1 3284957 JRWKDFLEGHXAAZ-UHFFFAOYSA-N 164.176 2.735 0 40 AFAB N[C@H]1CCSc2ccc(Cl)cc21 4218947 WVOPBIDNAGCFIJ-QMMMGPOBSA-N 199.706 2.836 0 40 AFAB in-vitro CCC[C@H](C)NC(=O)C1CCCCC1 13716938 XPXXUSPMTWSTHK-JTQLQIEISA-N 197.322 2.872 0 40 AFAB C[C@@H]1CCc2c(ccc(F)c2F)N1 34449648 CEKODOXMQSFDIZ-ZCFIWIBFSA-N 183.201 2.711 0 40 AFAB C[C@H](CC1CCCCC1)C(=O)O 39375470 SAOPJNFYPNUPSE-MRVPVSSYSA-N 170.252 2.678 0 40 AFAB in-vitro CCCCC1(C(C)=O)CC1 71482971 XWLRKHQULLNIMG-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB Cc1ccc2c(Cl)c(O)ccc2n1 85385436 UJLNMPLONUMQOO-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB Cn1ncc2c1[C@]1(C)CC[C@H]2C1(C)C 387817 TZINPEQIWSNFOI-SKDRFNHKSA-N 190.290 2.595 0 40 AFAB CC(C)CCC(=O)c1ccco1 1641353 SCZPAWWSCDSDKR-UHFFFAOYSA-N 166.220 2.899 0 40 AFAB COC(C)(C)CCC[C@H](C)[C@H](C)O 3181013 ZJVRYPHKSDHLTC-UWVGGRQHSA-N 188.311 2.599 0 40 AFAB CC(C)[C@@H](N)c1ccc(F)cc1F 19968924 LGCSZOFAQLXAQA-SNVBAGLBSA-N 185.217 2.621 0 40 AFAB Cc1ccc(C)c2c1C[C@H](C)C2=O 21982606 VQSFHZJBTTWXIS-VIFPVBQESA-N 174.243 2.678 0 40 AFAB CCC(=O)c1cc(C)c(O)c(C)c1 34193755 FULAGBJKNYOKSY-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB C[C@H](NCc1ccccc1)C1(C)CC1 37467558 PKWKYSBSQCAZEJ-NSHDSACASA-N 189.302 2.965 0 40 AFAB O=C(O)[C@H](CC1CC1)c1ccccc1 71256944 WHKWILKAUPZJDH-LLVKDONJSA-N 190.242 2.655 0 40 AFAB CC[C@H]1Cc2[nH]ccc2C(C(C)C)=N1 223708549 XNXHTEUOPJMJJL-VIFPVBQESA-N 190.290 2.795 0 40 AFAB C[C@@H]1CC[C@@H]1COc1ccccc1N 242718385 XMACAAXZENZPJG-NXEZZACHSA-N 191.274 2.694 0 40 AFAB c1cc2ccc(C3CNC3)cc2s1 1857794114 QAASXUPQKQNLSW-UHFFFAOYSA-N 189.283 2.588 0 40 AFAB CC[C@H](CC(=O)O)c1ccccc1 334363 NJEKDDOCPZKREE-SECBINFHSA-N 178.231 2.655 0 40 AFAB in-vitro CCCC[C@H](C(=O)O)[C@H](C)CC 1586765 NCCMIKWCMJTUSB-BDAKNGLRSA-N 172.268 2.924 0 40 AFAB CCCC/C=C/[C@H](O)C(F)(F)F 34076027 NESSQZCQGNUABZ-XPPMVYLVSA-N 182.185 2.656 0 40 AFAB CCCC[C@@H](C)C[C@@H](C)C(=O)O 39017598 BBRLCIVWEAHSPK-RKDXNWHRSA-N 172.268 2.924 0 40 AFAB C[C@H]1CC[C@H](c2ccccc2)NC1 70710133 IWCFBBFSWZZNCW-CMPLNLGQSA-N 175.275 2.747 0 40 AFAB in-vitro C1C[C@H]2C[C@@H]2CC[C@H]2C[C@H]12 71785303 QFNRBEUEKKYIGV-XKNYDFJKSA-N 136.238 2.833 0 40 AFAB Cc1ccc(C)n1Cc1cccnc1 494921 SFDVOLAIVHKTCH-UHFFFAOYSA-N 186.258 2.548 0 40 AFAB CCCc1nc2ccc(N)cc2s1 6710649 YEYHJXPSNYTXQN-UHFFFAOYSA-N 192.287 2.831 0 40 AFAB Cc1ccc([C@@H](C)CC(=O)O)cc1C 11628744 AQGQWHNCURARHT-JTQLQIEISA-N 192.258 2.882 0 40 AFAB Cc1cccc(NC(=O)[C@H]2C[C@H]2C)c1 12975037 WLECWMQAPUXNHU-KOLCDFICSA-N 189.258 2.590 0 40 AFAB Fc1ccc2c(c1)NCCCC2 19795751 VZRZCEHWOCPLNQ-UHFFFAOYSA-N 165.211 2.574 0 40 AFAB C[C@@H]1CC(=O)c2ccccc2S1 32174469 YSYYFHVHCXBCCS-SSDOTTSWSA-N 178.256 2.754 0 40 AFAB in-vitro C[C@@H]1C(=S)Nc2ccccc21 34349084 YRWULEXTRKBHCH-LURJTMIESA-N 163.245 2.543 0 40 AFAB Cc1cc(N)ccc1OC(C)(C)C 34978409 YDZYFRZUQHHCBZ-UHFFFAOYSA-N 179.263 2.755 0 40 AFAB Cc1cc(N)ccc1-c1cccnc1 38068920 QRMBYKICOFCLCN-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCOc1cc2ccccc2[nH]1 39201498 LKEJIEFLJHCIAK-UHFFFAOYSA-N 161.204 2.567 0 40 AFAB in-vitro CCOc1ccc(C)cc1S 51599953 HJIUNVYZNMVNGB-UHFFFAOYSA-N 168.261 2.682 0 40 AFAB CCC(=O)c1ccc(O)c(C)c1C 66074704 RTSMTAZPUWUIKC-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB CCCN1CCC[C@H]1c1ccncc1 72211032 CBEVKTORBBCROH-LBPRGKRZSA-N 190.290 2.629 0 40 AFAB COc1ccc(C2CC2)cc1F 84238502 OYTNTAOHATXEBB-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CCC1=CCCCC1 95889621 IFVMAGPISVKRAR-UHFFFAOYSA-N 110.200 2.897 0 40 AFAB biogenic,in-vitro C/C=C\C(F)(F)C(F)(F)F 147419760 AMQHXBCJRDLWGV-IHWYPQMZSA-N 160.085 2.760 0 40 AFAB CCc1ccc(CNC2CCCC2)[nH]1 226019355 ASKCUFVUPJLBMI-UHFFFAOYSA-N 192.306 2.609 0 40 AFAB CC(=O)[C@H](C)Oc1cc(C)cc(C)c1 3134312 YLYNQLVPKXDCGA-NSHDSACASA-N 192.258 2.660 0 40 AFAB CCCCC(=O)N1CCCCCC1 5217441 HBRCAMLRYLBPQW-UHFFFAOYSA-N 183.295 2.579 0 40 AFAB CCCN[C@@H](C)c1ccccc1F 19424327 BWAZMRHTCOUKOO-VIFPVBQESA-N 181.254 2.886 0 40 AFAB CSc1nc2ccccc2nc1C 32906035 NLOCLVQVBIIVDC-UHFFFAOYSA-N 190.271 2.660 0 40 AFAB N[C@@H]1C[C@@H]1c1ccc2ccccc2c1 37381320 FLKVLOCMGKAHPS-CHWSQXEVSA-N 183.254 2.654 0 40 AFAB Cc1cc(C)cc(CC(C)(C)O)c1 38077076 OIPNKLCISLBGIO-UHFFFAOYSA-N 178.275 2.617 0 40 AFAB CCOC(=O)C1[C@H]2CCCCCC[C@@H]12 39284893 BBJMEKIKLYMPDH-ZACCUICWSA-N 196.290 2.766 0 40 AFAB CNC[C@@H]1C[C@@H]1c1cccc(Cl)c1 54588518 PVBRALOXNBWOQT-GXSJLCMTSA-N 195.693 2.663 0 40 AFAB C[C@@H]1CC(=O)c2ccsc2S1 66345352 FLJFMDYYNMNASJ-RXMQYKEDSA-N 184.285 2.815 0 40 AFAB CC[C@@H](O)c1cnc(SC)c(C)c1 72221993 ATRLEGUAMZNYAL-SECBINFHSA-N 197.303 2.555 0 40 AFAB Cc1cc(C(F)(F)F)cc(N)c1F 75926532 AKXPKODZTBOBSN-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB Cc1nc(N2CCCCC2)sc1C 84064447 UEIWVHWUUSNTGZ-UHFFFAOYSA-N 196.319 2.750 0 40 AFAB CC(=O)SCc1cccc(F)c1 91353399 OPTDNRJVRLGQQR-UHFFFAOYSA-N 184.235 2.605 0 40 AFAB Cc1cc(F)ccc1C1([C@H](C)O)CC1 95739203 KHTCQZHNLXZYGC-VIFPVBQESA-N 194.249 2.547 0 40 AFAB O=C(O)CCC1CCC(F)(F)CC1 108302121 BIBNLQXOPGKETJ-UHFFFAOYSA-N 192.205 2.677 0 40 AFAB Clc1ccc(N2CC=CCC2)nc1 163144253 OQXQHCSVTMTAGF-UHFFFAOYSA-N 194.665 2.501 0 40 AFAB Cc1ccc([Si](C)(C)C)cc1C 195756227 DEVKELGYGKHHHS-UHFFFAOYSA-N 178.351 2.849 0 40 AFAB C/C=C(\C)[C@H](C)CC 2545208 FMNLVKMLDPGPRY-WVXIBAHESA-N 112.216 2.999 0 40 AFAB COc1cc(F)ccc1OC(C)C 2545253 QEGQTDPPAMPVQV-UHFFFAOYSA-N 184.210 2.622 0 40 AFAB CC(C)c1ccc(O[C@@H](C)CN)cc1 11946129 LVJKQKHHJPPJIN-JTQLQIEISA-N 193.290 2.536 0 40 AFAB in-vitro O=Cc1c(F)ccc2ccccc12 39393251 YFQUMJGYGHQFBV-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB CCOc1c(Cl)cc(C)cc1C=O 42784144 QITQISYXOQVJPA-UHFFFAOYSA-N 198.649 2.860 0 40 AFAB Cc1ccc2nc(C)c(C)c(N)c2c1 50869085 RMEYDCKUSUXFBD-UHFFFAOYSA-N 186.258 2.742 0 40 AFAB NC1(c2cccc(F)c2F)CCCC1 69640486 KRQAUWPJQIPVAV-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB C=Cc1cncc2ccccc12 104683629 YVLCAGWATYOREA-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB Cc1cc(Cl)ccc1CCCO 144775372 HEEUTFLEJHLHGZ-UHFFFAOYSA-N 184.666 2.573 0 40 AFAB CCC[C@@H](C)NC(=O)c1ccoc1C 225869248 ZPGGKPMRGIOCLA-MRVPVSSYSA-N 195.262 2.506 0 40 AFAB CCC(=O)c1ccc(N)c(Cl)c1 1437423 QVDMTGXLOMEWHJ-UHFFFAOYSA-N 183.638 2.515 0 40 AFAB Clc1cc2c(cc1Cl)OCO2 1707045 DVMBKYXRFLTGEH-UHFFFAOYSA-N 191.013 2.722 0 40 AFAB in-vitro Cc1[nH]c2ccc(Cl)cc2c1C=O 4384234 BZODTNGMGUKGEV-UHFFFAOYSA-N 193.633 2.942 0 40 AFAB in-vitro CC[C@H]1CO[C@@](C)(CCC(C)C)N1 4975867 QJMLZAWFWIPNOD-QWRGUYRKSA-N 185.311 2.537 0 40 AFAB CCC(C)(C)NCc1ccccc1 13717798 HPTWZQNAGHDMIA-UHFFFAOYSA-N 177.291 2.965 0 40 AFAB C[C@H](O)[C@H]1C[C@@H]1c1ccccc1Cl 20391893 PHARQUNQWNHBTG-FXBDTBDDSA-N 196.677 2.824 0 40 AFAB CN1CCC[C@H]1c1ccc(F)cc1 28104761 QTNQNWWSYCSLGC-NSHDSACASA-N 179.238 2.592 0 40 AFAB COc1cscc1Br 34160072 QEZGHSDUCNIDFZ-UHFFFAOYSA-N 193.065 2.519 0 40 AFAB c1ccc2c(c1)nc1n2CCCCC1 39223776 DCTNNCRXHJPSCP-UHFFFAOYSA-N 186.258 2.763 0 40 AFAB in-vitro CC(C)Sc1ccc(CO)cc1 82529761 PZQQNGZEYAUQAA-UHFFFAOYSA-N 182.288 2.679 0 40 AFAB in-vitro Cc1ccc2cc(F)c(C)c(N)c2n1 85399610 DMRZTVMBAWQDJI-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB CCCCOc1cc(F)ccc1C=O 95730460 KQMNWTYIHKRHAX-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB Cc1cc([C@H]2C=CN=CN2)c(C)s1 480764 ONPRQZJDKZHNQE-SNVBAGLBSA-N 192.287 2.551 0 40 AFAB CC(=O)c1c[nH]cc1-c1ccccc1 971636 HTTOZWJDRBYWHH-UHFFFAOYSA-N 185.226 2.884 0 40 AFAB in-vitro Cc1ccc(N)cc1N1CCCCC1 4413343 YMIBOSKQMQQTBA-UHFFFAOYSA-N 190.290 2.568 0 40 AFAB CC(C)COC(=O)N1CCCC[C@H]1C 4901263 YJGHXAAOOCZQDD-SNVBAGLBSA-N 199.294 2.653 0 40 AFAB C1=CN2CC[C@@H]1[C@H](c1ccccc1)C2 7991651 XXXSCUCFBYKATL-OLZOCXBDSA-N 185.270 2.619 0 40 AFAB CC(=O)c1coc2ccccc12 15443146 CHGABJRZTFUHDT-UHFFFAOYSA-N 160.172 2.635 0 40 AFAB in-vitro CCCN[C@H](C)c1cccc(OC)c1 19433498 JPIAIARTLGDOET-SNVBAGLBSA-N 193.290 2.756 0 40 AFAB CC(C)c1ccc2c(c1)[C@H](N)CC2 19727489 RMJKUZYESJIKTQ-GFCCVEGCSA-N 175.275 2.756 0 40 AFAB CC(C)Nc1cc(F)ccc1F 19907863 UFDPHGGPXUIWSP-UHFFFAOYSA-N 171.190 2.785 0 40 AFAB C=Cc1nccc2ccccc12 34278371 ZCYXFITUYVYSJW-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB Cc1cccc(OC(F)F)c1 34302448 LTCYLERKTGDYGR-UHFFFAOYSA-N 158.147 2.596 0 40 AFAB O[C@H]1CCC[C@@H]1c1ccc(Cl)cc1 34622462 ARYRPLFQFILOCQ-MNOVXSKESA-N 196.677 2.968 0 40 AFAB Oc1ccc(S)c2ccccc12 38392040 KYDWNVBQXHQXPT-UHFFFAOYSA-N 176.240 2.834 0 40 AFAB in-vitro C[C@H]1CCC(=O)[C@@H](C(=O)C(C)(C)C)C1 43651418 TXBOVKTZHPQCOK-IUCAKERBSA-N 196.290 2.607 0 40 AFAB CC[C@H](N)[C@@H](C)c1ccccc1 59076592 PSBBRUWGPMOLMR-ONGXEEELSA-N 163.264 2.527 0 40 AFAB in-vitro CCCNc1noc2cccc(F)c12 72209000 PEJQYXMVHISCIE-UHFFFAOYSA-N 194.209 2.789 0 40 AFAB CCC[C@@H](O)c1cc(C)cc(F)c1 78676626 YPZYWJSLZFTLPV-LLVKDONJSA-N 182.238 2.968 0 40 AFAB COc1ccc(C)c(C2CC2)c1 147734801 XXJURILKLDMGKT-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB COc1cccc(OC)c1C(F)F 238384047 YHCBYSDYXRIWBR-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB CCCCO[C@H](C)OC[C@@H](C)F 1083807930 DJTVYRVPBTURLY-BDAKNGLRSA-N 178.247 2.524 0 40 AFAB CNc1nc2cc(Cl)ccc2s1 77406 ZIYKFNBOSWDWSJ-UHFFFAOYSA-N 198.678 2.991 0 40 AFAB Nc1ccc(O)c(-c2ccccc2)c1 1602255 OUIITAOCYATDMY-UHFFFAOYSA-N 185.226 2.641 0 40 AFAB in-vitro CC(C)C1(C(C)C)O[C@H](C)[C@@H](C)O1 1682277 BZZHCGUGRINZGA-NXEZZACHSA-N 186.295 2.819 0 40 AFAB CCOC(=O)Nc1cccc(F)c1C 1732028 BVOOYUYRZNGCFE-UHFFFAOYSA-N 197.209 2.703 0 40 AFAB CCc1ccc(CC[C@H](C)N)cc1 11631302 OFLNJLFZNVHAHB-JTQLQIEISA-N 177.291 2.529 0 40 AFAB Clc1ccc2c(c1)CCCO2 39274659 KPQIWYXPCLLEIJ-UHFFFAOYSA-N 168.623 2.665 0 40 AFAB Cc1ccc(-c2cnccc2C)nc1 45028443 DDPFPXJMZPQTNW-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB c1ccc2c3c[nH]sc-3nc2c1 100216225 YPQKRKAUPLJHDT-UHFFFAOYSA-N 174.228 2.729 0 40 AFAB Cc1cc2c(cn1)C(=O)c1ccccc1-2 51628 DCPKQEPZPOQXRA-UHFFFAOYSA-N 195.221 2.601 0 40 AFAB biogenic CCCCc1ccccc1NC(C)=O 1694272 IOLJTPKVYRSEHU-UHFFFAOYSA-N 191.274 2.988 0 40 AFAB C[C@H]1COC2=C(CCCC2)C1 1868568 XVMWRGMQBJVKHS-MRVPVSSYSA-N 152.237 2.871 0 40 AFAB CCCCCC(C)(C)C(=O)O 2582019 QRMMMWOSHHVOCJ-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB in-vitro BrC1=C[C@H]2C=C[C@@H](C1)C2 3128893 XZYBMUGLFQCKOK-NKWVEPMBSA-N 185.064 2.861 0 40 AFAB Cc1ccc(C(=O)OC(C)C)cc1 4430199 ONWRVKPIVJMSHO-UHFFFAOYSA-N 178.231 2.560 0 40 AFAB N[C@@H](Cc1cccc(Cl)c1)C1CC1 32009314 UTKYKQNIUXWYFY-NSHDSACASA-N 195.693 2.620 0 40 AFAB Cc1cnc(Nc2ccccc2)c(N)c1 36242901 UTNVUNUNSPJIRE-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB CNc1ccc2nc(C)sc2c1 45237700 RJVNRNUPUTWBIH-UHFFFAOYSA-N 178.260 2.646 0 40 AFAB in-vitro CC[C@H](CC1CCCC1)C(=O)O 48733239 BWANPEYEQQDRFW-SECBINFHSA-N 170.252 2.678 0 40 AFAB in-vitro O[C@H]1CCC[C@H]1c1cccc(Cl)c1 53751867 XBJWMSMUZCFGKY-QWRGUYRKSA-N 196.677 2.968 0 40 AFAB in-vitro CNC/C=C/c1cc(C)cc(C)c1 70453149 GBIBWRRDPDGLAK-SNAWJCMRSA-N 175.275 2.536 0 40 AFAB C[C@H](c1ccccc1)[C@@H]1CCCNC1 72208087 ZSHYKPWOOMTGRX-DGCLKSJQSA-N 189.302 2.790 0 40 AFAB CCCCN[C@@H](C)c1ccn(CC)c1 78406048 UIXBYUKBUPIUPK-NSHDSACASA-N 194.322 2.959 0 40 AFAB NCc1cscc1-c1ccccc1 82530262 BBCKORUNVSRSEO-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB C=Cc1ccc(C(C)(C)C(=O)O)cc1 95080203 XDMQQLNDUWSLSK-UHFFFAOYSA-N 190.242 2.692 0 40 AFAB in-vitro CCN1N=Nc2ccccc2NC1=O 104272856 AXRKMDUYCPUSBV-UHFFFAOYSA-N 190.206 2.553 0 40 AFAB Brc1onc2ccccc12 107141089 YATARKDIJROCNT-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB CC(C)(C)C(=O)COc1ccccc1 1556245 CGLXGSYPQYDTDY-UHFFFAOYSA-N 192.258 2.681 0 40 AFAB C[C@@H]1C=Cc2ccccc21 1670978 LRTOHSLOFCWHRF-MRVPVSSYSA-N 130.190 2.817 0 40 AFAB CC(C)N[C@@H](C)c1ccccc1 2389436 QFUIZDLZUZDWJH-JTQLQIEISA-N 163.264 2.746 0 40 AFAB in-vitro CCOC(=O)/C=C(\C)C(C)(C)C 33843297 CBUBTSAGSSBGGF-BQYQJAHWSA-N 170.252 2.542 0 40 AFAB CN[C@@H](c1ccccc1C)C(C)C 37468295 LBDFWZDQEYNLGK-GFCCVEGCSA-N 177.291 2.912 0 40 AFAB in-vitro CC(C)(C)C1CCC2(CC1)C[C@@H]2N 52126200 BMQFRGPVEGCAHK-YZRBJQDESA-N 181.323 2.940 0 40 AFAB CCC1=CCC(C)=C1 66351882 AOUGDAYMVXBDDZ-UHFFFAOYSA-N 108.184 2.673 0 40 AFAB CC[C@@H](C(=O)O)C1CCC(C)CC1 82393127 UCEKYJVEUDUTHH-UDNWOFFPSA-N 184.279 2.924 0 40 AFAB in-vitro CC(C)(C)OC(=O)N1CCCC12CC2 91305301 GEGJXDCDOIUIQG-UHFFFAOYSA-N 197.278 2.550 0 40 AFAB in-vitro CCOc1cc(S)cc(F)c1F 95731915 SYBALKILTUEYBM-UHFFFAOYSA-N 190.214 2.652 0 40 AFAB OC[C@@H]1CC[C@@H]1Sc1ccccc1 196024806 ZRBNJKPLWOMSFM-ONGXEEELSA-N 194.299 2.550 0 40 AFAB COc1cc(C)c(C(C)=O)c(C)c1 339317 LOQOGGQUEVRUSS-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB CCCCC(=O)N(CCC)CCC 1733511 RBMVCCBFSZZWLF-UHFFFAOYSA-N 185.311 2.825 0 40 AFAB O=Nc1ccc(Br)cc1 3850578 KEBOFPCXLHRSEG-UHFFFAOYSA-N 186.008 2.847 0 40 AFAB in-vitro O=C1CCC[C@H](Cc2ccccc2)C1 32158596 HAGFSCDMVBLDET-GFCCVEGCSA-N 188.270 2.988 0 40 AFAB in-vitro Cc1ccc(-c2noc(N)c2C)cc1 36937122 POQCKDUTJUXFKP-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB C/C=C1\C[C@H]2C=C[C@H]1C2 100003842 OJOWICOBYCXEKR-DRDMBFKXSA-N 120.195 2.529 0 40 AFAB C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C 238469127 NEROGYYFKYTAOE-IUCAKERBSA-N 199.294 2.652 0 40 AFAB N[C@@H]1CCCc2c1[nH]c1ccccc21 14987886 QRSCMXFSQFZBMB-SNVBAGLBSA-N 186.258 2.504 0 40 AFAB in-vitro c1ccc2oc(CNC3CC3)cc2c1 20082942 JTYWJQLBCDIUGU-UHFFFAOYSA-N 187.242 2.685 0 40 AFAB Cc1cccc2c1NCC[C@@H]2C 34266365 YXKQBKVGMBSEIP-QMMMGPOBSA-N 161.248 2.914 0 40 AFAB in-vitro CCC(=O)c1ccc2cnccc2c1 35269672 VQXGWKBBGDBTSY-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB C=CC(=O)N(CC)c1cccc(C)c1 40235366 WXLPEUORPNLGMF-UHFFFAOYSA-N 189.258 2.534 0 40 AFAB OC1(c2cccs2)CCCCC1 40237404 RPBUDBGKNSGNCN-UHFFFAOYSA-N 182.288 2.900 0 40 AFAB Sc1cnc2ccccc2c1 40539511 ZPKXXXUAUKOZJA-UHFFFAOYSA-N 161.229 2.524 0 40 AFAB CC(C)C[C@H](N)c1ccccc1F 41201750 YNFJNNLKGBJZJH-NSHDSACASA-N 181.254 2.872 0 40 AFAB Fc1ccc([C@@H]2CCCCNC2)cc1 74934270 QUVJBKWHZZDCQC-LLVKDONJSA-N 193.265 2.683 0 40 AFAB COCCCc1nc(C(C)C)cs1 95953298 BTHFFDXKMLYOKI-UHFFFAOYSA-N 199.319 2.846 0 40 AFAB CCCc1cccc(OC)c1 2579404 NZSPOOBIPDPNNX-UHFFFAOYSA-N 150.221 2.648 0 40 AFAB CCc1ccc(CC[C@@H](C)NC)cc1 11631369 UOFZJCJXBWZUDZ-LLVKDONJSA-N 191.318 2.790 0 40 AFAB CC(C)Oc1ccc(Cl)c(N)c1 32007877 GFFIUQGWWLTVMN-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB CC(=O)c1sc(C(C)C)nc1C 40445660 ZOEMIHCXMCFTRK-UHFFFAOYSA-N 183.276 2.778 0 40 AFAB CCc1ccc([C@@H](N)C(C)(C)C)o1 51726676 AZMLQBSONUOIRS-SNVBAGLBSA-N 181.279 2.888 0 40 AFAB in-vitro Cc1ccc2c(N)c(C)cc(F)c2n1 85399708 KOZVIZVYVDHMOE-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB CSCc1ccc(F)c(F)c1 95740326 VFCGKWDYWIUFCG-UHFFFAOYSA-N 174.215 2.828 0 40 AFAB CCn1cnc2cc(C)c(C)cc21 509822 YCJYZUKUIGPUHA-UHFFFAOYSA-N 174.247 2.673 0 40 AFAB C[C@H]1C[C@H](C)OC(c2ccccc2)O1 1693691 FRKWMMLFFMXPDS-UWVGGRQHSA-N 192.258 2.899 0 40 AFAB CC[C@H](C)C[C@](C)(O)CC 5225470 NOSOEGQGQOMHBF-DTWKUNHWSA-N 144.258 2.584 0 40 AFAB CC(=O)c1c(Cl)cncc1Cl 12958741 AWJCMJFTASVFIB-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB CN[C@@H](C)c1ccccc1OC(C)C 34820750 VPJJAEAGZGZMHP-JTQLQIEISA-N 193.290 2.754 0 40 AFAB Cc1cc(C)c2scnc2c1 44712736 POEQSHVZCCZCGJ-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB Cc1ccc(CC(C)(C)N)c(C)c1 58519160 IEABAQZJPJBBIB-UHFFFAOYSA-N 177.291 2.583 0 40 AFAB Clc1nccc2c1CCCC2 82853331 KKVXIJFUNYATQL-UHFFFAOYSA-N 167.639 2.614 0 40 AFAB Brc1cc2ncccc2o1 82910965 DUIASKSMCAIIPH-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB Oc1ccnc2c(Cl)c(F)ccc12 102686408 PHGBNXXANVLYCL-UHFFFAOYSA-N 197.596 2.733 0 40 AFAB CCc1ccc(C=O)n1C1CCCC1 225301807 UMBQPKXBOQMLTF-UHFFFAOYSA-N 191.274 2.978 0 40 AFAB CCC(CC)C(=O)Nc1nccs1 362144 DFDZVTPOIRAZRR-UHFFFAOYSA-N 198.291 2.518 0 40 AFAB COc1ccccc1C(=O)C1CCC1 2514303 VRZXSSDRRKBMRP-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB CC[C@@H](C)C(=O)OCc1ccccc1 2567752 PTKDIBUNVYIPOD-SNVBAGLBSA-N 192.258 2.776 0 40 AFAB biogenic,in-vitro CCN(CC)Cc1ccc(Cl)nc1 19389732 BCJJSACHPXGBEZ-UHFFFAOYSA-N 198.697 2.577 0 40 AFAB CC(C)[C@H](C)NCc1ccc(F)cc1 19943792 SRSPEKHNLFPZBG-JTQLQIEISA-N 195.281 2.960 0 40 AFAB CCc1ccc([C@@H]2C[C@@H]2[C@@H](C)O)cc1 20392050 PUQXZUAHIHMNLJ-WQAKAFBOSA-N 190.286 2.733 0 40 AFAB CCCC[C@](C)(O)c1ccco1 22114814 YQFYCHVCGZXPPA-JTQLQIEISA-N 168.236 2.677 0 40 AFAB C[C@H](CC(=O)O)c1cccc(Cl)c1 41209577 UZEBCNBZRKXFAF-SSDOTTSWSA-N 198.649 2.918 0 40 AFAB in-vitro C[C@H](C(=O)O)C1CCC(C)(C)CC1 82393128 SYDQMQSICKMELS-QMMMGPOBSA-N 184.279 2.924 0 40 AFAB CCCCOc1ccc(CO)cc1C 95739728 PPJGTWVYCZJAOZ-UHFFFAOYSA-N 194.274 2.666 0 40 AFAB Clc1cc(Cl)c2cnccc2n1 95831288 GTIAUBNKVKIRAG-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB CC(=O)[C@H]1C[C@@H]2[C@@H](C=C1C)C2(C)C 100076294 DXLORVVCLBWYCC-HBNTYKKESA-N 178.275 2.814 0 40 AFAB CCc1cc(F)c2c(c1)C(=O)CCC2 148683644 NAEXNBJRZGXWOQ-UHFFFAOYSA-N 192.233 2.907 0 40 AFAB Nc1ccc(F)c([C@@H]2CC2(F)F)c1 1504244762 FSXHASVLAHGZSZ-ZETCQYMHSA-N 187.164 2.531 0 40 AFAB COc1cc(-c2ccccc2)ccc1N 2002251 VFWWGFYZNFLPTE-UHFFFAOYSA-N 199.253 2.944 0 40 AFAB COC(OC)C(C)(C)CC=C(C)C 2567598 RDHNTAXPFZIMDN-UHFFFAOYSA-N 186.295 2.988 0 40 AFAB endogenous,in-man Cc1cc(C)c(-c2ccccn2)[nH]1 6590008 FBPKDIRROJNTOG-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB Cc1cc([C@H]2CCCN2)sc1C 12397614 OFPJNQLPXHTRKA-SECBINFHSA-N 181.304 2.789 0 40 AFAB CCCCCNCc1csc(C)n1 20252839 KIYVZRJYTSVMTQ-UHFFFAOYSA-N 198.335 2.731 0 40 AFAB Cc1c(C)c2c(c(C)c1O)C[C@H](C)O2 34770357 GPPLHUABFZEVNF-LURJTMIESA-N 192.258 2.641 0 40 AFAB Fc1ccccc1NCC(F)F 37755783 OIICTGRTVBJUSH-UHFFFAOYSA-N 175.153 2.503 0 40 AFAB in-vitro C[C@@H]1CCCc2ccccc2[C@@H]1N 43649750 OJUDKQMJOKWXNL-BXKDBHETSA-N 175.275 2.659 0 40 AFAB in-vitro FC/C=C(/Cl)C(F)(F)F 71607075 USNKISPGPVQSDY-HNQUOIGGSA-N 162.513 2.641 0 40 AFAB in-vitro Fc1ccc(OCC2CC2)cc1 82865189 LPEXOPMUORVVDU-UHFFFAOYSA-N 166.195 2.615 0 40 AFAB in-vitro Cc1cc2nccc(C)c2cc1F 85399599 FCLBZQZEIHNUGL-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB Cc1ccc(C2([C@@H](C)O)CC2)cc1F 95739108 FYHHMVIQEWKVIM-SECBINFHSA-N 194.249 2.547 0 40 AFAB CC[C@H]1C[C@@H]2CC[C@@H]1C2 100076094 DEMFSGPWYVAINM-XHNCKOQMSA-N 124.227 2.833 0 40 AFAB C[C@@H]1C=C[C@@H]2[C@@H](C1)C2(C)C 100830651 LGNSZMLHOYDATP-IWSPIJDZSA-N 136.238 2.855 0 40 AFAB in-man CC(=O)C12CCCC(CC1)CC2 238057918 AJQUQCRAOCSYAQ-UHFFFAOYSA-N 166.264 2.936 0 40 AFAB CC(C)(F)c1cnccc1Cl 242648947 RMAHIPOBZLGJSW-UHFFFAOYSA-N 173.618 2.940 0 40 AFAB CC(C)CC(=O)Nc1cccc(F)c1 513667 VMFROSDDHJHQJP-UHFFFAOYSA-N 195.237 2.810 0 40 AFAB CCOc1cnc(-c2cccs2)o1 1404515 JLPIXTMZYVZPQT-UHFFFAOYSA-N 195.243 2.802 0 40 AFAB C[C@@H]1CO[C@H](c2ccc(Cl)cc2)O1 1566484 RIMYEEXPYOOFOS-XCBNKYQSSA-N 198.649 2.774 0 40 AFAB C[C@H]1CCO[C@H](c2ccccc2)O1 1693655 NJDSRMVYAFOBIZ-ONGXEEELSA-N 178.231 2.511 0 40 AFAB CCCCOC(=O)C(C)(Cl)Cl 2572900 INWCHAUMYGSQAZ-UHFFFAOYSA-N 199.077 2.524 0 40 AFAB C[C@@H](NCc1cccs1)C1CC1 6651250 SLNAKWHRQJGSCT-MRVPVSSYSA-N 181.304 2.636 0 40 AFAB CC[C@H](C)NCc1ccc(F)cc1F 19881847 IGOSZLFAANMAOG-QMMMGPOBSA-N 199.244 2.853 0 40 AFAB CC(C)[C@](C)(N)Cc1ccccc1 37380447 USXPAIXRRGBHAA-GFCCVEGCSA-N 177.291 2.603 0 40 AFAB in-vitro CS[C@H](C)C(=O)c1ccc(F)cc1 38063998 QFBFUVGDEGJNHR-SSDOTTSWSA-N 198.262 2.760 0 40 AFAB C=Cc1ccnc2ccccc12 39598883 DZGGGLJOCYPKHN-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB CC(C)[C@H]1NCCc2sccc21 41201832 OENBULSQOKUKMS-SNVBAGLBSA-N 181.304 2.591 0 40 AFAB O=Cc1cc2cccc(Cl)c2o1 82396256 MQEICYGNSDQCKP-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB Clc1ccc([C@@H]2CCCCN2)cn1 83281611 MFXUKXSXRHICJE-VIFPVBQESA-N 196.681 2.550 0 40 AFAB CCC[C@@](C)(O)[C@H](C)CC 1680832 WCSZCJDKUMYJMA-RKDXNWHRSA-N 144.258 2.584 0 40 AFAB O[C@H]1CCC[C@@H](c2ccccc2)C1 1716000 YXBPBFIAVFWQMT-NEPJUHHUSA-N 176.259 2.705 0 40 AFAB Cc1ccccc1N1CCCCC1=O 2524447 PBOLKRGXHHGIGF-UHFFFAOYSA-N 189.258 2.512 0 40 AFAB CCCCSCCCCC(=O)O 3668818 DEXRYJONMBFJJE-UHFFFAOYSA-N 190.308 2.775 0 40 AFAB CC(C)C1CCC([C@H](C)O)CC1 31372223 NEHPIUGJDUWSRR-WHXUTIOJSA-N 170.296 2.830 0 40 AFAB CC(=O)[C@H](C)Sc1ccccc1 32175587 NLDFYTXSKOMASR-VIFPVBQESA-N 180.272 2.756 0 40 AFAB CCCCCC(=N)OCC 34616493 WMALHEJLISXGDX-UHFFFAOYSA-N 143.230 2.580 0 40 AFAB Cc1cccc([C@@](C)(O)C(C)C)c1 37415637 HKOSPNFILBMCRO-LBPRGKRZSA-N 178.275 2.859 0 40 AFAB Cc1ccc(C(=O)c2ccc(C)o2)o1 43608974 LZUHTHMSVAOAKS-UHFFFAOYSA-N 190.198 2.720 0 40 AFAB in-vitro CC(C)c1ccc(C[C@H](C)O)cc1 53784410 OYDGTBAXIOLNFE-JTQLQIEISA-N 178.275 2.733 0 40 AFAB CC(F)(F)c1ccc(F)cc1 66330546 RVVCCMQGYLSSGN-UHFFFAOYSA-N 160.138 2.937 0 40 AFAB Cc1nn(C2CCCC2)cc1Cl 72209423 LNAHSEPDZXHULE-UHFFFAOYSA-N 184.670 2.960 0 40 AFAB Cc1nc(Cl)ccc1C1=NCCC1 72217881 VNVRFAATVPZUHW-UHFFFAOYSA-N 194.665 2.626 0 40 AFAB CC[C@@H](O)c1cnc(SC)cc1C 72223032 XSOHBEKMPJRRMO-SECBINFHSA-N 197.303 2.555 0 40 AFAB COc1cccc(C2CC2)c1F 198690661 KQVMDPGIWNQDFH-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CC1(C)CC[C@H]([C@H]2CCCCC2=O)O1 526733 KJHYLOVDJJYXEH-GXSJLCMTSA-N 196.290 2.703 0 40 AFAB biogenic CCCC[N+]1=C[C@H](C)C[C@@H](C)C1 1662161 JGQIRXQQSWOMCF-GHMZBOCLSA-N 168.304 2.546 0 40 AFAB O[C@@H](c1ccccc1)C1CCCC1 2032346 NHOWGKLPKLMKGL-LBPRGKRZSA-N 176.259 2.910 0 40 AFAB C1CC2CCCC(C1)P2 2555273 QJCMAJXWIAFFED-UHFFFAOYSA-N 142.182 2.770 0 40 AFAB CC(=O)O[C@H]1CCC[C@@H]2CCC[C@@H]21 4692234 BZEIRCPSRDXWNI-DCAQKATOSA-N 182.263 2.518 0 40 AFAB C[C@H]1C[C@H]2CCCC[C@@H]2CC1=O 4787304 MHEYINGBKKDJJK-IVZWLZJFSA-N 166.264 2.792 0 40 AFAB CCCN[C@H]1CCCC[C@H]1C 19435819 KZEUCUMBPHGUIX-ZJUUUORDSA-N 155.285 2.565 0 40 AFAB Cc1cccc(CNCC(C)C)c1 19882932 DRVVGYSIQIUGRR-UHFFFAOYSA-N 177.291 2.741 0 40 AFAB in-vitro CC(C)(C)c1ccc2c(c1)C(=O)CO2 35652501 IGHABWOKBPUCCX-UHFFFAOYSA-N 190.242 2.559 0 40 AFAB COc1cccc(C(=O)CC(C)C)c1 36179717 RIEWMJBAOYZLCB-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB Cc1ccc2scnc2c1C 45236131 ORRRZUFZMHZCLG-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB CCN[C@@H](C)c1ccn(C(C)C)c1 78405889 YNIPQLTWXDMLTF-JTQLQIEISA-N 180.295 2.740 0 40 AFAB CC[C@@H](C)c1ccc([S@@](=O)O)cc1 82531187 HZVWPDWBGHRZMI-MRVPVSSYSA-N 198.287 2.781 0 40 AFAB CC[C@H](O)Cc1cccc(Cl)c1C 96543542 LZVBDGMOXQHTFI-JTQLQIEISA-N 198.693 2.962 0 40 AFAB Cc1cccnc1NC[C@@H]1CC[C@@H]1C 256050434 DZVJHWOAAAAPTA-ONGXEEELSA-N 190.290 2.848 0 40 AFAB Cn1c(C(C)(C)C)cc2cccnc21 1402659 INRHCCQAZBZFKW-UHFFFAOYSA-N 188.274 2.871 0 40 AFAB CC(C)(C)Oc1cccc(C=O)c1 2579045 SKELHDLJYLXUSL-UHFFFAOYSA-N 178.231 2.676 0 40 AFAB in-vitro O=C1CCCC[C@@H]1Oc1ccccc1 4934719 BKZGSYYAKPEVPE-LBPRGKRZSA-N 190.242 2.577 0 40 AFAB Cc1ccc(CCC(=O)O)cc1Cl 8231217 QJDLNVLYXJZKAQ-UHFFFAOYSA-N 198.649 2.666 0 40 AFAB in-vitro CCCSCc1ccccn1 13284604 BPGYQXGGLRQYNC-UHFFFAOYSA-N 167.277 2.725 0 40 AFAB CC(=O)c1ccc(O)c(C(C)C)c1 34133822 KGNCTFNTJVHWEN-UHFFFAOYSA-N 178.231 2.718 0 40 AFAB Cc1ccc([C@H]2C[C@H]2[C@@H](C)O)cc1C 62714010 QHYNQMYSKHTPDE-KGYLQXTDSA-N 190.286 2.788 0 40 AFAB CCc1ccc([C@H]2CCOC2)cc1 72194216 RDMIJKBOGKZXDL-LBPRGKRZSA-N 176.259 2.753 0 40 AFAB COC(C)(C)CCC[C@@H](C)CCN 85391975 FCNUVDFQQTZTBT-SNVBAGLBSA-N 187.327 2.567 0 40 AFAB Nc1cc2ccc(Cl)c(F)c2cn1 91690856 JOSRIKGEDSHSRP-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB c1ccc2c(c1)ncn2CC1CCC1 97229652 CWWBSTXPEFFBNL-UHFFFAOYSA-N 186.258 2.836 0 40 AFAB Fc1cnc(C(F)(F)F)c(Cl)c1 238576941 MOJYFIDFLXDRJN-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB CCn1c(C)c(C=O)c2ccccc21 563162 CKZNBOCUQMXJFD-UHFFFAOYSA-N 187.242 2.782 0 40 AFAB C[C@@H](CCC(=O)O)C1CCCC1 1589731 ZJCKWOJXOPMEIC-QMMMGPOBSA-N 170.252 2.678 0 40 AFAB N[C@H]1CCC[C@H]1c1ccc(Cl)cc1 2546123 FZLUIZGAVYVQEG-QWRGUYRKSA-N 195.693 2.935 0 40 AFAB COc1ccc(C)c2c1CCCC2 16952849 ZLMMSWOHDKSSFN-UHFFFAOYSA-N 176.259 2.882 0 40 AFAB Cc1cc(C(C)(C)C)ccc1C(=O)O 19801542 IBAQIFNSDBQOMU-UHFFFAOYSA-N 192.258 2.991 0 40 AFAB CC(C)CNCc1cccc(F)c1F 35054703 ZEOCGRSEWRZCJJ-UHFFFAOYSA-N 199.244 2.710 0 40 AFAB CCNc1cccc2[nH]ccc12 45817262 WTJYQSSBJGWIFD-UHFFFAOYSA-N 160.220 2.600 0 40 AFAB C[C@@H](N)C1(c2ccccc2)CCCC1 62782749 ABRFXTMQISKRJO-LLVKDONJSA-N 189.302 2.846 0 40 AFAB in-vitro CCOC(=O)C[C@H](C)C(C)(C)C 82619061 OWFILQFKUKAHSY-QMMMGPOBSA-N 172.268 2.622 0 40 AFAB CCn1c(C)ccc1CNCC(C)C 226019094 RUDMSBULJADERF-UHFFFAOYSA-N 194.322 2.562 0 40 AFAB Cc1ccnc(Oc2cccnc2)c1 1888849829 XKOMYQVCOARVES-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB CC(=O)OC[C@H]1[C@@H](C=C(C)C)C1(C)C 1663791 OTWVMTYIYNDIOQ-MNOVXSKESA-N 196.290 2.788 0 40 AFAB S=c1ccss1 1846561 LZENMJMJWQSSNJ-UHFFFAOYSA-N 134.250 2.539 0 40 AFAB endogenous,in-man c1ccc2c(c1)CCCc1c[nH]nc1-2 5974830 YQWLSLWGRRGKTR-UHFFFAOYSA-N 184.242 2.565 0 40 AFAB C[C@H](c1cc2ccccc2[nH]1)N(C)C 6795553 WKERBSNOJYDPHI-SECBINFHSA-N 188.274 2.791 0 40 AFAB in-vitro Cc1ccc2c(Cl)ccnc2n1 26439232 GLDRQEIMGVCUET-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB in-vitro C[C@H](CO)c1ccc2ccccc2c1 34278718 ZWXFVNCTKLTZEZ-SNVBAGLBSA-N 186.254 2.936 0 40 AFAB Cc1cc2c(cc1F)C(=O)CCC2 67175643 JHLCJNGILQUGDT-UHFFFAOYSA-N 178.206 2.653 0 40 AFAB Cc1c(Cl)cccc1[C@H](C)O 75852813 OBANDKGLTWCNQH-ZETCQYMHSA-N 170.639 2.702 0 40 AFAB COc1ccc(C=O)c2cc(C)oc12 82390647 DXXWUIJGUQBVFS-UHFFFAOYSA-N 190.198 2.562 0 40 AFAB C[C@H]1C=C[C@H]2C[C@@H]1C2(C)C 96014313 XJBOZKOSICCONT-CIUDSAMLSA-N 136.238 2.855 0 40 AFAB Cc1nc(C=O)c2ccccc2c1C 225747664 GTYBOTCUDLQNIN-UHFFFAOYSA-N 185.226 2.664 0 40 AFAB Cc1cccnc1-c1cscn1 307092260 YUSQMSIQIKLKQZ-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB C/C=C/Cc1ccccc1 1692475 VUKHQPGJNTXTPY-NSCUHMNNSA-N 132.206 2.805 0 40 AFAB CCCCC1CC1 1729158 SXZVSSJONMPJMN-UHFFFAOYSA-N 98.189 2.587 0 40 AFAB CC(C)=CCC[C@@H](C)[C@@H](C)O 2132720 UWTUMIHLGMOBPC-NXEZZACHSA-N 156.269 2.750 0 40 AFAB biogenic CC[C@@H](C)Oc1ccc(C)cc1N 8702566 INFPQODUDMQSIF-SECBINFHSA-N 179.263 2.755 0 40 AFAB CC(C)CC(=O)N1CCCCCCC1 20495786 GAZMBIMOLCRNGB-UHFFFAOYSA-N 197.322 2.825 0 40 AFAB O=C(O)CCCCCc1ccsc1 43209711 RRMBURAUBFTQEY-UHFFFAOYSA-N 198.287 2.936 0 40 AFAB CCCOCc1ccc(C=O)cc1F 95738696 ZEVVZPAMOGBOCN-UHFFFAOYSA-N 196.221 2.565 0 40 AFAB CCCC(=O)c1cccc(N(C)C)c1 117700708 NHJRJLSFZSQFHQ-UHFFFAOYSA-N 191.274 2.735 0 40 AFAB O=Cc1ccnc2cc(Cl)ccc12 1526906 CUWDDNDHAKGKTI-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1C(=O)O 1685790 MNVSUVYRIVXDBK-LPEHRKFASA-N 184.279 2.779 0 40 AFAB CC[C@H](C)C(=O)N(C)c1ccccc1 3101951 LNODIGSABOGNBQ-JTQLQIEISA-N 191.274 2.696 0 40 AFAB CCC(=O)c1cc(Cl)cc(C)c1O 5417098 NUIUECGSOINZLN-UHFFFAOYSA-N 198.649 2.947 0 40 AFAB C1=CC[C@H]2N[C@@H](C1)Cc1ccccc12 26496123 JJVLKZUAZXOJSY-WCQYABFASA-N 185.270 2.592 0 40 AFAB Cc1ccc([C@@H]2C[C@@H]2[C@@H](C)N)cc1C 37169396 FPXOSHVPQQHGRT-RTXFEEFZSA-N 189.302 2.754 0 40 AFAB CC(=O)c1ccc(F)c2cc[nH]c12 71790182 DVSWFQDZXLLGNY-UHFFFAOYSA-N 177.178 2.510 0 40 AFAB Cc1nc(N)ccc1SC(C)(C)C 72224136 OHFBJRVOIIBSTC-UHFFFAOYSA-N 196.319 2.863 0 40 AFAB CC(C)CCOc1ccc(CO)cc1 20031149 OLJBYGXYVKGWCU-UHFFFAOYSA-N 194.274 2.604 0 40 AFAB CCC[C@H](C)CCCC(=O)O 33822080 GTKYBNNWJGLBNE-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB Cc1ccc2c(c1C)OCCCC2=O 34974989 FDQIYTHBATUZJQ-UHFFFAOYSA-N 190.242 2.659 0 40 AFAB in-vitro Cc1cccc2c(C(=O)O)cccc12 39649381 VLEZTIKHFUAVRK-UHFFFAOYSA-N 186.210 2.846 0 40 AFAB in-vitro Cc1cc(C(F)(F)F)cc(C)c1N 57218551 AKHBCRYOUZZLGV-UHFFFAOYSA-N 189.180 2.904 0 40 AFAB CCc1ccc2occ(C(=O)O)c2c1 84061164 VNWMEWXSWLJESC-UHFFFAOYSA-N 190.198 2.693 0 40 AFAB in-vitro CC[C@H](O)Cc1cc(C)c(C)cc1C 96543536 SERGIJSKBQASAP-ZDUSSCGKSA-N 192.302 2.925 0 40 AFAB CC1(C)[C@]2(C)CC[C@]1(C)CC2=O 100056153 WHTUSNIUKHUYQX-GHMZBOCLSA-N 166.264 2.792 0 40 AFAB CCCCB(CCCC)OCCN 195789255 RVHUYZSUNYLBCU-UHFFFAOYSA-N 185.120 2.553 0 40 AFAB CCn1ncc(NCCC(C)C)c1C 256051829 KQCMAXKQXJFECT-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CC1=C[C@H](C)C2(COCOC2)[C@@H](C)C1 518814 JYDWOSCGQPCWRO-QWRGUYRKSA-N 196.290 2.599 0 40 AFAB biogenic Nc1ccc2c(c1)Cc1cc(O)ccc1-2 1600540 JNIWZBUNAVIXDB-UHFFFAOYSA-N 197.237 2.546 0 40 AFAB O=Cc1ccccc1-c1cccc(O)c1 2528952 PSWDPVNCUFNHGO-UHFFFAOYSA-N 198.221 2.872 0 40 AFAB CC(=O)[C@H]1CCCC(C)(C)C1 2559080 DXIWBWIDAYBUDF-VIFPVBQESA-N 154.253 2.792 0 40 AFAB Cc1ccc(-c2ncccc2N)cc1 4244139 IMTKVFFRNHRQPX-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Clc1nc2c(s1)CCCC2 12336625 LDJUCUDNAZQFIZ-UHFFFAOYSA-N 173.668 2.675 0 40 AFAB in-vitro COc1cccc(-c2ccncc2)c1 13208354 IKGBCBAFGULULS-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB Oc1c(Cl)ccc2cccnc12 13208912 RMJFNYXBFISIET-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB in-vitro CCCCN(C)c1ccc(F)cc1N 19868622 KHINOQNYWFBCQK-UHFFFAOYSA-N 196.269 2.644 0 40 AFAB CCCOc1ccc([C@H](C)NC)cc1 22143886 OTBGTHWNBVWGHB-JTQLQIEISA-N 193.290 2.756 0 40 AFAB CC[C@](C)(O)c1ccc(Cl)cc1 37652471 IACNUIYMPFGNAN-JTQLQIEISA-N 184.666 2.958 0 40 AFAB in-vitro CCSc1cccc(C=O)c1 39390998 LDHDZAYFYCZTCL-UHFFFAOYSA-N 166.245 2.611 0 40 AFAB in-vitro CCc1ccc2c(c1)C=CCO2 62702030 GXNKNBOCLIGFCR-UHFFFAOYSA-N 160.216 2.655 0 40 AFAB OCCCCc1ccccc1Cl 70769926 GFHDQUWZAMEBHD-UHFFFAOYSA-N 184.666 2.655 0 40 AFAB CCCCOc1ccc(C)cc1CO 70955966 GHGZLYDVUYJPML-UHFFFAOYSA-N 194.274 2.666 0 40 AFAB Oc1ccccc1NC1CCCC1 199241471 IHXZXJRSKZPBRH-UHFFFAOYSA-N 177.247 2.747 0 40 AFAB CCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 238850499 BXSOLIKATCOOBM-NAWOPXAZSA-N 193.334 2.811 0 40 AFAB CCCOC(=O)Nc1ccccc1 1646523 QDZXCXBFZLLQFT-UHFFFAOYSA-N 179.219 2.645 0 40 AFAB N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1 2546124 FZLUIZGAVYVQEG-MNOVXSKESA-N 195.693 2.935 0 40 AFAB CN(C)C1CCCCCCC1 4972850 QKMDVMAZORRHAL-UHFFFAOYSA-N 155.285 2.661 0 40 AFAB Cc1cc(C(=O)O)cc(C(C)(C)C)c1 5765143 KFTYUKLBWUVVPI-UHFFFAOYSA-N 192.258 2.991 0 40 AFAB CCc1ccccc1N[C@@H](C)COC 53172300 PZOZERIYQDVYMZ-JTQLQIEISA-N 193.290 2.696 0 40 AFAB CCOc1c(Cl)cncc1Cl 71404308 XJBYWCPCPVFGDQ-UHFFFAOYSA-N 192.045 2.787 0 40 AFAB CC(C)N1CCC[C@@H]1c1ccccn1 72210974 ULCMDIWDSOOPJQ-GFCCVEGCSA-N 190.290 2.627 0 40 AFAB Cc1[nH]c2cc(C=O)ccc2c1C 82399730 LVTRGCDDMKIQRG-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB CC(C)Oc1c(F)cccc1F 90411326 HJIDDYWFPUAVPO-UHFFFAOYSA-N 172.174 2.752 0 40 AFAB C[C@@H]1C=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 95878008 VRLWYYZVFNNMET-QGKZMRNZSA-N 146.233 2.631 0 40 AFAB Cc1ccc(OCC2CCCC2)cn1 256055186 ZPRXPPYTHSOJGC-UHFFFAOYSA-N 191.274 2.959 0 40 AFAB Cc1cc(F)cc(Cl)c1C=O 299889743 OBNRCKUJIMIZPE-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB in-vitro CC(C)OC(=O)Nc1ccccc1F 1682760 CSACJTMASALXQI-UHFFFAOYSA-N 197.209 2.783 0 40 AFAB CC(C)/C=C1\CCCC[C@@H]1O 2255580 BEIUAJCAQMAUGU-PCYYEKQGSA-N 154.253 2.504 0 40 AFAB C/C=C\CNc1ccc(C)cc1 17322279 JHEPPYHYYIYFQJ-ARJAWSKDSA-N 161.248 2.983 0 40 AFAB CCNc1cc(F)ccc1C 19953714 VDCQUYQMNAQQHL-UHFFFAOYSA-N 153.200 2.566 0 40 AFAB CC(C)(C)Oc1ccc(N)cc1F 20507019 AIQNVLMXQIDZMI-UHFFFAOYSA-N 183.226 2.585 0 40 AFAB CC(C)COc1ccc(F)cc1 34079886 GPSLEYLYTDYHOA-UHFFFAOYSA-N 168.211 2.861 0 40 AFAB CC(C)(C)C(=O)c1cc(F)ccc1O 41207254 LHPABJKHWNGCFB-UHFFFAOYSA-N 196.221 2.760 0 40 AFAB FCCCc1ccccc1 64033853 RIIGIRHGFWXGPN-UHFFFAOYSA-N 138.185 2.589 0 40 AFAB CC(C)=C(C)C(=O)Nc1ccccc1 75106439 UAVXKFAXBJHRBZ-UHFFFAOYSA-N 189.258 2.981 0 40 AFAB FC(F)c1cncc(Cl)c1 77012062 VAQYBNCMPQHBDR-UHFFFAOYSA-N 163.554 2.673 0 40 AFAB O=C(O)c1c(Cl)oc2ccccc12 107139782 FCXHUZXOZBUVLD-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB CC[C@@](C)(C(=O)O)c1cccc(F)c1 107186569 YVFNCPUZLWUUBQ-LLVKDONJSA-N 196.221 2.578 0 40 AFAB CC(C)(C)[N@]1C[C@@H]1c1ccccc1 2049251870 MVWNEMYDQHKAFY-DGCLKSJQSA-N 175.275 2.842 0 40 AFAB Cc1cc(C)c2c(c1)C(=O)C[C@@H](C)O2 482521 GMRTZHGUDSIYJP-SECBINFHSA-N 190.242 2.657 0 40 AFAB CC(C)c1cc(Cl)nc(Cl)n1 1689138 QOPLCURPYPOIIB-UHFFFAOYSA-N 191.061 2.907 0 40 AFAB CC/C=C/CCOC(=O)CC(C)C 1850758 AIQLNKITFBJPFO-AATRIKPKSA-N 184.279 2.932 0 40 AFAB Cc1cc(Cl)nc(C(C)C)n1 2584054 PJCDNTVCCXJUAC-UHFFFAOYSA-N 170.643 2.562 0 40 AFAB CC(C)C(O)([C@@H]1C[C@@H]1C)[C@@H]1C[C@@H]1C 4974547 QJJCNMXECPVSEI-UKKRHICBSA-N 182.307 2.686 0 40 AFAB COc1ccc(OC/C=C\Cl)cc1 8602689 HXVMXGLNAXIIEF-UQCOIBPSSA-N 198.649 2.827 0 40 AFAB CCCN[C@@H]1CCCC[C@H]1C 19435817 KZEUCUMBPHGUIX-NXEZZACHSA-N 155.285 2.565 0 40 AFAB COc1ccc(C)cc1SC 39283325 GIFLAHDWCWHLJM-UHFFFAOYSA-N 168.261 2.726 0 40 AFAB c1cc2c(ccc3cc[nH]c32)cn1 39437012 GTWRYPDLQCRRQK-UHFFFAOYSA-N 168.199 2.716 0 40 AFAB CN(C(=O)C1CCCC1)C1CCCC1 40017246 HWKVUXNHRVGQHB-UHFFFAOYSA-N 195.306 2.578 0 40 AFAB Brc1ccc2occc2n1 82384709 UOKNQWORBBHYHI-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB Cc1ccc2c(CCN)c(C)oc2c1 107419656 GEHRDVOCSXMEAD-UHFFFAOYSA-N 189.258 2.551 0 40 AFAB Nc1cc2ccc(Cl)nc2s1 238628524 PDSGNJNVENQFJV-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB C[Si]1(C)CCC[C@H](C(=O)O)CC1 584905855 OLRGQGPQAXOURQ-QMMMGPOBSA-N 186.327 2.580 0 40 AFAB CSc1nnc(-c2cccs2)o1 74543 JTTNWOJVVRLMTO-UHFFFAOYSA-N 198.272 2.520 0 40 AFAB Cc1nc(Cl)c(Cl)c(Cl)n1 1633981 MLXZCYRURHJFLL-UHFFFAOYSA-N 197.452 2.745 0 40 AFAB NNc1ccccc1Cc1ccccc1 2582498 HWRVFQYVRDGGBP-UHFFFAOYSA-N 198.269 2.563 0 40 AFAB in-vitro CN(C)[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2 4976412 KLQSBXWRUJUEPJ-FOGDFJRCSA-N 181.323 2.763 0 40 AFAB CC[C@@H](C)NCCc1ccc(F)cc1 19904180 QUVZNUALAJSECA-SNVBAGLBSA-N 195.281 2.756 0 40 AFAB CCCCN[C@H]1CCCC[C@@H]1C 19906932 XUUVYGVYVQRMAD-QWRGUYRKSA-N 169.312 2.955 0 40 AFAB Cc1cc(-c2cccc(N)c2)sn1 82883692 DDBXUBINDJUMMH-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB O=Cc1ccc(C(F)F)cc1F 102296938 UHIIEVZNTMPDKA-UHFFFAOYSA-N 174.121 2.576 0 40 AFAB CC(C)=CCCCCC(=O)O 149211500 SVYSJXSNGHDZPQ-UHFFFAOYSA-N 156.225 2.598 0 40 AFAB CC[C@H](C)CCCCC(=O)O 2040419 GPOPHQSTNHUENT-QMMMGPOBSA-N 158.241 2.678 0 40 AFAB in-vitro Cc1cc2c3c(c1)CCCN3CCC2 3593536 QZTWYOTURUWJLW-UHFFFAOYSA-N 187.286 2.694 0 40 AFAB COC(C[C@H]1CC=C(C)C1(C)C)OC 5031498 HKVDRKISWRYMIT-SNVBAGLBSA-N 198.306 2.988 0 40 AFAB Cc1ccc2oc(C=O)cc2c1 20389938 WPUWQBYGLWXSRS-UHFFFAOYSA-N 160.172 2.554 0 40 AFAB in-vitro CC(C)Oc1cccc([C@H](C)O)c1 35627764 LBNKLYCKUMWXNX-VIFPVBQESA-N 180.247 2.527 0 40 AFAB in-vitro CCC[C@H](O)c1cccc(F)c1 37464446 KNASWCNOYMRGOE-JTQLQIEISA-N 168.211 2.659 0 40 AFAB Cc1cc(C)cc([C@@](C)(O)C2CC2)c1 37745901 JSKAZCPGMPJVFX-ZDUSSCGKSA-N 190.286 2.921 0 40 AFAB C[C@H]1C(=O)CC[C@H]1c1ccccc1 39248820 UXTDNGANGCBAHL-MWLCHTKSSA-N 174.243 2.769 0 40 AFAB biogenic CC(C)(C)c1cc2cnccc2[nH]1 39286910 YJYCGUBGGPEOOJ-UHFFFAOYSA-N 174.247 2.860 0 40 AFAB CCCC(=O)Cc1cc(F)ccc1F 43459378 KRTBUJCSVCDORY-UHFFFAOYSA-N 198.212 2.877 0 40 AFAB Cc1ccc(F)cc1C1(N)CCCC1 55193861 PUANAEGEXURVOO-UHFFFAOYSA-N 193.265 2.862 0 40 AFAB CC[C@@H]1CNCC[C@H]1c1ccccc1 71790844 HJLMDBFLDGLUCM-DGCLKSJQSA-N 189.302 2.790 0 40 AFAB C[C@@H](c1ccccc1)[C@H]1CCCCN1 72208035 GLIKSOKQYXUSLR-WCQYABFASA-N 189.302 2.932 0 40 AFAB Cc1ccc(C(=O)O)c(Cl)c1C 75576778 XMHOMAQRCKLSJQ-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB in-vitro COc1cc(Cl)c2sccc2n1 85221113 DYIGNOAYBDOTRR-UHFFFAOYSA-N 199.662 2.958 0 40 AFAB Cc1cc(Cl)cc(C(=O)O)c1C 88077396 FCTRILKPSCEECY-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB CC[C@H](O)c1cc(F)cc(Cl)c1 95729345 XSPAXMHEBJPCEX-VIFPVBQESA-N 188.629 2.923 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2CC(=O)O 148174187 GMGADCJXOUVOLE-HOTUBEGUSA-N 196.290 2.924 0 40 AFAB Cc1cccc(NC[C@H]2CC[C@@H]2C)n1 256052841 OWLGTTCISYDJQH-GXSJLCMTSA-N 190.290 2.848 0 40 AFAB C=CC(Cl)=C(F)F 2244208 HVTSUTQWLSPXAS-UHFFFAOYSA-N 124.517 2.519 0 40 AFAB CSc1cc(C(F)(F)F)ns1 34512273 UAJBAKVWZYOTTP-UHFFFAOYSA-N 199.222 2.884 0 40 AFAB CC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 37228347 VPYHKHPXVUGJIQ-IUCAKERBSA-N 196.196 2.657 0 40 AFAB CC1(C)C(=O)C[C@@H]1c1ccccc1 38892349 RQFJJICAYZMXDO-SNVBAGLBSA-N 174.243 2.769 0 40 AFAB in-vitro Brc1cc(C2CC2)ccn1 42750203 WJNHPKZALJVWQU-UHFFFAOYSA-N 198.063 2.722 0 40 AFAB in-vitro CCCOc1c(C)cc(C)cc1C=O 42784111 YNEDINDUKZSJSO-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB Cc1nc(-c2ccccc2)c(N)s1 47843914 BSPLETCHADLYRW-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro C[C@@H]1NCCc2c(Cl)cccc21 50682648 UDSDLWRHYHPJBU-ZETCQYMHSA-N 181.666 2.547 0 40 AFAB CCc1ccc([C@@H]2C[C@H]2CNC)cc1 54588328 LUGUNIIYYWWOQK-STQMWFEESA-N 189.302 2.572 0 40 AFAB Cc1cc2c(c(C)c1C)CC2 68568784 PKYRQAHRDCBIHY-UHFFFAOYSA-N 146.233 2.710 0 40 AFAB Cc1ccc([C@@H]2C[C@H](C)CCN2)o1 71790806 VSCIJPMQUFXFGX-SCZZXKLOSA-N 179.263 2.649 0 40 AFAB in-vitro C=Cc1ccc(Br)nc1C 72224008 NHTLFWAEQJDMMO-UHFFFAOYSA-N 198.063 2.796 0 40 AFAB C[C@H]1C[C@@H]1COc1ccccc1 85391878 LVQKYINNPWMXPG-VHSXEESVSA-N 162.232 2.721 0 40 AFAB Cc1cc(N)cc(C(C)C)c1 98071661 HQRMXTLFAMXXGD-UHFFFAOYSA-N 149.237 2.701 0 40 AFAB Cc1c(N)sc2c1CCCC2 100640978 VKSSAYDRUIZCST-UHFFFAOYSA-N 167.277 2.518 0 40 AFAB in-vitro C[C@@H](N)[C@@]12CCC[C@H]1[C@H]1CC[C@H]2C1 106588003 ZBDYDVOVTKTDRB-WTPMCQDGSA-N 179.307 2.550 0 40 AFAB biogenic C[C@H](N)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 242677089 SYHVXOTXZPIFPO-MIZYBKAJSA-N 181.323 2.796 0 40 AFAB O=Cc1c(F)ccc(C(F)F)c1F 307623335 LXVJODVZMSKYGP-UHFFFAOYSA-N 192.111 2.715 0 40 AFAB CCC(=O)Oc1ccc(Cl)cc1 363946 XKRRJFYQNKYWPJ-UHFFFAOYSA-N 184.622 2.655 0 40 AFAB CC1(C)CC[C@@H]([C@H]2CCCCC2=O)O1 526731 KJHYLOVDJJYXEH-ONGXEEELSA-N 196.290 2.703 0 40 AFAB biogenic CCCC1(C)COC(C)(CC)OC1 1677862 PRQQKZVKKGRDIT-UHFFFAOYSA-N 186.295 2.966 0 40 AFAB c1ccc(-c2nc3ccccc3o2)nc1 2486707 WELSCYIRWKBEBZ-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB in-vitro Cc1c(C)c(C)c2c(c1C)C[C@]2(C)O 3847717 CSJORFDDKMKUNO-ZDUSSCGKSA-N 190.286 2.684 0 40 AFAB CCC[C@H](C)C(=O)Nc1nccs1 4613778 XJGWFWWSYYFTAK-ZETCQYMHSA-N 198.291 2.518 0 40 AFAB CCC(=S)OCc1ccco1 5225977 XNRADDDHGRFWHU-UHFFFAOYSA-N 170.233 2.534 0 40 AFAB CCC[C@H](O)C(CC)CC 5648563 TVEJPDXJKNOLDQ-VIFPVBQESA-N 144.258 2.584 0 40 AFAB CN[C@@H](C)c1cccc(Cl)c1 22218384 IYUOJXAYGDGASL-ZETCQYMHSA-N 169.655 2.620 0 40 AFAB CC1=N[C@H](C(C)C)S[C@H]1C 32164443 FVCWUBASYJVIEJ-YUMQZZPRSA-N 157.282 2.565 0 40 AFAB COc1ccc(F)cc1C(F)F 47203510 XRLWEBYLKCQNLV-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB Cc1ccc(F)cc1C(=O)C1CC1 55199548 GCCPKHVVYPHNHH-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB C[C@@H]1COc2ccc(Cl)cc2N1 62520300 WLHMXOOGZCCTFM-ZCFIWIBFSA-N 183.638 2.533 0 40 AFAB Cc1cc(NCC(C)C)ccc1O 86492578 DMFNTGIPBDFXOB-UHFFFAOYSA-N 179.263 2.769 0 40 AFAB Fc1ccc(C2CC2)c(F)c1 90413224 BFIUKBBLACSXQI-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB [C-]#[N+]c1ccccc1C 95697891 HGHZICGHCZFYNX-UHFFFAOYSA-N 117.151 2.546 0 40 AFAB C1=C\C[C@@H]2N[C@@H]2CC/C=C/CCC/1 104105974 UIYNAADRNXBQOX-FYGSSRTKSA-N 177.291 2.793 0 40 AFAB C[C@@H]1CCC[C@@H](C(=O)O)C1(C)C 200346179 GYRWYFATYQRIOB-SFYZADRCSA-N 170.252 2.533 0 40 AFAB CCn1ncc2c1CC(C)(C)C[C@H]2C 575424349 KBMOYXWSWVXJRT-SECBINFHSA-N 192.306 2.979 0 40 AFAB c1cc(C2CNC2)c2ccsc2c1 1857794046 BPIYZHOMECENDK-UHFFFAOYSA-N 189.283 2.588 0 40 AFAB CC[C@H](C)C(=O)C1CCCC1 1683932 CDIKMVCHVCURKB-QMMMGPOBSA-N 154.253 2.792 0 40 AFAB CCc1cccc(C)c1C 2011564 QUBBAXISAHIDNM-UHFFFAOYSA-N 134.222 2.866 0 40 AFAB C[C@H]1C2=C(CCCC2)[C@H](C)C1O 2165614 BSCSIGRAVOTBQV-YUMQZZPRSA-N 166.264 2.504 0 40 AFAB CC(C)CN[C@H]1CCC[C@H](C)C1 19882957 LHBPUHAIRCOUJI-QWRGUYRKSA-N 169.312 2.811 0 40 AFAB CC(C)(C)OCc1ccccc1N 20507450 IGJIETRWZSZJQU-UHFFFAOYSA-N 179.263 2.584 0 40 AFAB CCCC(=O)Cc1ccc(F)cc1 32007425 CTSVFKBCUSVXIG-UHFFFAOYSA-N 180.222 2.737 0 40 AFAB CCC(C)(C)NC(=O)[C@@H]1CC=CCC1 32903831 WEJXTONHBIMIGY-SNVBAGLBSA-N 195.306 2.648 0 40 AFAB CCC[C@H]1NCCc2ccccc21 34604327 LECSIQWALUVWLW-GFCCVEGCSA-N 175.275 2.674 0 40 AFAB in-vitro C=CC(=O)Nc1cccc(SC)c1 36334174 ZVJPPRHHBOSDFD-UHFFFAOYSA-N 193.271 2.533 0 40 AFAB Cc1cc(C=O)ccc1OCC1CC1 42784109 SBXZSQKWZCMHSS-UHFFFAOYSA-N 190.242 2.596 0 40 AFAB in-vitro NC[C@@H]1CCCC[C@H]1c1ccccc1 59714348 KTGOIKRSPMISTP-STQMWFEESA-N 189.302 2.919 0 40 AFAB CC(C)C(=O)c1cccc(F)c1F 69640552 VMWIOVUCAVBKOP-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB CC[C@H]1CNCC[C@@H]1c1ccccc1 71790843 HJLMDBFLDGLUCM-AAEUAGOBSA-N 189.302 2.790 0 40 AFAB CSCc1ccccc1F 78219763 FOGHZMQAJSGQEZ-UHFFFAOYSA-N 156.225 2.689 0 40 AFAB CC12[C@@H]3C4CCC5[C@H]3C1(C)[C@H]5[C@@H]42 101036789 GVVGLLGORXOTIX-LKLKHYDVSA-N 160.260 2.544 0 40 AFAB COc1ccc(C2CC2)cc1C 584635882 JJVDBNQKSWTNPQ-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB CC(C)C[C@H](C)NC(=O)C1CCCC1 364081 MWMZBKMYTCEZHM-JTQLQIEISA-N 197.322 2.727 0 40 AFAB C=Cn1cccc1C1(O)CCCCC1 5377625 DVBBDPPEAPHEOT-UHFFFAOYSA-N 191.274 2.740 0 40 AFAB CCOc1cc(C)c(C=O)cc1C 15014308 QZUVGASWOABVJL-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB Cc1ccc(C)c(CC(C)(C)O)c1 19780393 XEWSHSBASMPMMJ-UHFFFAOYSA-N 178.275 2.617 0 40 AFAB NC1CC(c2cccc(Cl)c2)C1 36840695 CJAGMOBAPVWUER-UHFFFAOYSA-N 181.666 2.545 0 40 AFAB in-vitro c1ccc2c(c1)Cc1cccnc1O2 39199207 MXIYRNSRKGMBLQ-UHFFFAOYSA-N 183.210 2.778 0 40 AFAB COc1cccc2c(F)cccc12 39208738 DCFMXBJYKIGVPB-UHFFFAOYSA-N 176.190 2.988 0 40 AFAB CNC[C@@H]1C[C@@H]1c1ccc(C)c(C)c1 54588831 KMEKYTDSJUZDJT-QWHCGFSZSA-N 189.302 2.626 0 40 AFAB Cc1cc(C(=O)C2CC2)c(C)cc1O 88120875 HGGKRSCLTNVKLK-UHFFFAOYSA-N 190.242 2.602 0 40 AFAB CCCCO[C@@H]1CN[C@H](CC(C)C)C1 217854597 UQWIEWOONIHIMB-NEPJUHHUSA-N 199.338 2.580 0 40 AFAB CC[C@@]1(O)CCC12CCCCC2 606251190 DKLPUNHWHQIWQZ-LLVKDONJSA-N 168.280 2.872 0 40 AFAB CC[C@@H]1Cc2c(O)ccc(Cl)c2O1 616567640 HHNPZWPGGCYLGZ-ZCFIWIBFSA-N 198.649 2.759 0 40 AFAB Cc1cc(C)c2nc(C)c(C)nc2c1 1681115 QSHSXYDFGHLAGY-UHFFFAOYSA-N 186.258 2.863 0 40 AFAB COc1cccc(C(=O)C2CCC2)c1 2514304 POTRUZKTQWJPMV-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB CCCC[C@H](O)CNc1ccccc1 5499242 ZGTBHWTYCPLLMD-LBPRGKRZSA-N 193.290 2.650 0 40 AFAB CC(C)CC1=N[C@@H](C)CS1 5534200 QILOUBUADYICSD-ZETCQYMHSA-N 157.282 2.566 0 40 AFAB CCN[C@@H]1CCCc2ccccc21 5650449 YCQQIGNKPQHCNT-GFCCVEGCSA-N 175.275 2.674 0 40 AFAB NCc1ccc(-c2ccc(O)cc2)cc1 12505451 QVCDBOQTJPSXRP-UHFFFAOYSA-N 199.253 2.518 0 40 AFAB CC(C)COc1ccc(C=O)cc1F 20079363 NNESGKXIIIQQJJ-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB ONc1cccc(Cl)c1Cl 45329448 IARNXGGKYDPYTB-UHFFFAOYSA-N 178.018 2.795 0 40 AFAB Cc1ccc(F)cc1OC(F)F 47203274 CWQFYLJQRDLDPN-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB Oc1cc(-c2cccc(Cl)c2)no1 71976571 ROFJIKUAVLOYFV-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB COc1cccc2nccc(Cl)c12 72338568 MHSPKKXMNJNWHR-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB CC/C=C\[C@H](C)CC 83314642 YMNTZRCUPAYGLG-NFXKFNAJSA-N 112.216 2.999 0 40 AFAB Cc1ccc([C@](C)(O)C(C)C)s1 84006848 CLQIFWZHVMVVBL-SNVBAGLBSA-N 184.304 2.920 0 40 AFAB CC[C@@H](C)OCc1ccccc1C=O 95738654 WMGOUXKPAZXKPY-SNVBAGLBSA-N 192.258 2.814 0 40 AFAB OCc1cc(Cl)c(Cl)s1 140012747 JIQFEUHQAUGQIP-UHFFFAOYSA-N 183.059 2.547 0 40 AFAB CC1=Nc2ccccc2NC(O)=C1 408720501 RTLQUCRURHOPKV-UHFFFAOYSA-N 174.203 2.604 0 40 AFAB CCC[C@H]1CCCCC[C@@H]1NC(C)=O 28294 JKPDKSYZRLVCRX-RYUDHWBXSA-N 197.322 2.872 0 40 AFAB Cc1cc2c(cc1Cl)C(=O)CCO2 8737710 ABNQLTZOCRGBPC-UHFFFAOYSA-N 196.633 2.614 0 40 AFAB in-vitro FC(F)(F)CSc1ccccn1 14983661 FCLUQYUDEKXIKH-UHFFFAOYSA-N 193.193 2.736 0 40 AFAB CC1(C)C=Cc2ccccc2N1 21298025 JWSUYSBONRNZRW-UHFFFAOYSA-N 159.232 2.904 0 40 AFAB in-vitro CC(C)[C@H]1CNc2ccccc21 34109766 ASZQCOOQPFGESL-SNVBAGLBSA-N 161.248 2.852 0 40 AFAB in-vitro Cc1ccc(-c2cc(O)on2)c(C)c1 71976652 ARUIJRHBMBOWHK-UHFFFAOYSA-N 189.214 2.664 0 40 AFAB Cc1cccc2cc([C@@H](C)N)cnc12 83276703 OOVFBAGZEYFMAN-SECBINFHSA-N 186.258 2.563 0 40 AFAB C[C@@H]1C=C[C@@H](C)[C@@H](C)C1 95877914 GLAJVFVWRKTVLL-HLTSFMKQSA-N 124.227 2.855 0 40 AFAB CCN(CC)c1cc(C)cc(C)c1N 223777021 IQKIGJNQPSLYKA-UHFFFAOYSA-N 192.306 2.732 0 40 AFAB N[C@H](Cc1ccccc1)c1ccco1 11601914 OFRPSIPXXNUCPX-LLVKDONJSA-N 187.242 2.522 0 40 AFAB CC(C)N[C@@H]1CCCC[C@@H]1C 19880400 UPHMFGWCRAJMPC-VHSXEESVSA-N 155.285 2.563 0 40 AFAB CC(C)(C)OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 21992234 BZBMBZJUNPMEBD-KXUCPTDWSA-N 194.274 2.540 0 40 AFAB CCOc1ccc(NCC2CC2)cc1 37118248 KHSOYLGMVOBGKD-UHFFFAOYSA-N 191.274 2.907 0 40 AFAB CCC[C@H](O)Cc1cccc(F)c1 37465538 LLDYBXFODXZEPJ-NSHDSACASA-N 182.238 2.529 0 40 AFAB O=C(c1cc(Cl)ccc1O)C1CC1 41207434 QFFVSJQIPWAADV-UHFFFAOYSA-N 196.633 2.638 0 40 AFAB O[C@H]1CCCC[C@H]1c1ccc(F)cc1 53751448 WOONSTDBFNVLTK-RYUDHWBXSA-N 194.249 2.844 0 40 AFAB in-vitro Cc1cc(NCc2cccs2)no1 62716557 SXTOSOZKUQLFBT-UHFFFAOYSA-N 194.259 2.657 0 40 AFAB COc1ccc(N)c(-c2ccccc2)c1 71618576 AHUSGNIATNOLLN-UHFFFAOYSA-N 199.253 2.944 0 40 AFAB CCN1CCCC[C@@H]1c1ccoc1 72221612 AKQVHHXYOGEIOX-LLVKDONJSA-N 179.263 2.827 0 40 AFAB Cc1cc(Cl)ccc1[C@@H](C)O 95729067 DPVXPUZKBJRRKJ-SSDOTTSWSA-N 170.639 2.702 0 40 AFAB O=C(O)Cc1ccc(C2CCC2)cc1 107175392 DSXSHEUFRUQGRO-UHFFFAOYSA-N 190.242 2.581 0 40 AFAB CC[C@]1(O)CCC12CCCCC2 606251191 DKLPUNHWHQIWQZ-NSHDSACASA-N 168.280 2.872 0 40 AFAB CCOC(=O)C1CCCCCC1 5854999 ADVNPUHITOJNRW-UHFFFAOYSA-N 170.252 2.520 0 40 AFAB C/C=C\c1ccc(OC)c(OC)c1 14680002 NNWHUJCUHAELCL-PLNGDYQASA-N 178.231 2.737 0 40 AFAB endogenous,in-man CCCc1ccc(C(C)(C)O)cc1 55241693 SLZCUWXMAHNTSS-UHFFFAOYSA-N 178.275 2.867 0 40 AFAB Cc1noc(CSC2CCCC2)n1 65613072 SXXTYPZSFQPASC-UHFFFAOYSA-N 198.291 2.554 0 40 AFAB Cc1ccc(Nc2ccccc2)nn1 87677 ZQSVZCOBMSRMAN-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB CC[C@H](C)C(=O)Nc1cccc(C)c1 365293 QMWGGFMTSNBGJI-JTQLQIEISA-N 191.274 2.980 0 40 AFAB Fc1ccccc1-n1cccc1 1519668 LMLYMAWSPZKOFR-UHFFFAOYSA-N 161.179 2.616 0 40 AFAB in-vitro Cc1cccc(-c2ncccc2N)c1 4244138 SRUVXLKXZKMMSC-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CC(C)C(O)([C@H]1C[C@H]1C)[C@@H]1C[C@@H]1C 4974544 QJJCNMXECPVSEI-ZLERWKPPSA-N 182.307 2.686 0 40 AFAB CCCNCc1ccc(C)s1 7262396 FFYHLBNIOBQQDK-UHFFFAOYSA-N 169.293 2.556 0 40 AFAB Cc1ccc(CN)c2ccccc12 44248627 NCDLIEZHVXCBMD-UHFFFAOYSA-N 171.243 2.607 0 40 AFAB in-vitro Fc1cc(F)c2ncsc2c1 44713325 ULZYBRSOSIIFAE-UHFFFAOYSA-N 171.171 2.575 0 40 AFAB Cc1cc(Cl)cc2c1ncn2C 73634214 VBXKYYSZNIPGDW-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB Nc1ccccc1CCC(F)(F)F 74941895 QOJQZQUKDHVIPF-UHFFFAOYSA-N 189.180 2.764 0 40 AFAB in-vitro Cc1ccccc1C(F)F 113413414 BPTMRGYABARXHK-UHFFFAOYSA-N 142.148 2.933 0 40 AFAB C[Si](C)(C)c1ccc(Cl)s1 195756203 COVFWQJNVZTDRL-UHFFFAOYSA-N 190.771 2.947 0 40 AFAB C[C@H]1CC(C)(C)O[C@H](c2ccco2)O1 1696996 SJVWZQYXFRLYQR-WCBMZHEXSA-N 196.246 2.882 0 40 AFAB CC(C)(C)N(Cc1ccccc1)N=O 5119366 SXRIXHLBJKJREO-UHFFFAOYSA-N 192.262 2.969 0 40 AFAB CCC(=O)c1ccc(C)cc1OC 5417111 NFDKOQZELBPNQH-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB Cc1ccc(/C=C/CCN)cc1C 32006846 NRKSZUQIUSSUPF-HWKANZROSA-N 175.275 2.665 0 40 AFAB Clc1cccc2c1C=CC2 59289129 JGBBOGMJBWWKHH-UHFFFAOYSA-N 150.608 2.909 0 40 AFAB CC(C)(C)[C@@H](C(=O)O)C1CCC1 84331814 SWIWSALVHVUKML-MRVPVSSYSA-N 170.252 2.533 0 40 AFAB c1ccc2c(c1)COC1(CCCC1)N2 543257 KIBJWHXJMUSDNW-UHFFFAOYSA-N 189.258 2.899 0 40 AFAB CCC(=O)c1sccc1C 1596529 BNYWLRXOYPUFKD-UHFFFAOYSA-N 154.234 2.649 0 40 AFAB CCCCc1ccc(CCN)cc1 1604291 ZWVAEXGUCYEOBM-UHFFFAOYSA-N 177.291 2.530 0 40 AFAB CCCCOP(O)OCCCC 1693571 UZEFVQBWJSFOFE-UHFFFAOYSA-N 194.211 2.839 0 40 AFAB CCC1(C)CCCC1 2018300 LETYIFNDQBJGPJ-UHFFFAOYSA-N 112.216 2.977 0 40 AFAB CCC(=O)c1cc(C)c(C)cc1O 2573990 JQMFVNFIGSUPBI-UHFFFAOYSA-N 178.231 2.602 0 40 AFAB CCC[C@@H](C)NC(=O)c1cccs1 2772970 HONVBZPSCAKBGT-MRVPVSSYSA-N 197.303 2.667 0 40 AFAB Nc1c(N=O)ccc2ccccc12 4366859 JNDXMMOQWQUXML-UHFFFAOYSA-N 172.187 2.820 0 40 AFAB COc1cc(C)c(CO)cc1C(C)C 8727885 NTTSDXNIVICZEN-UHFFFAOYSA-N 194.274 2.619 0 40 AFAB Cc1cc(OC(C)(C)C)ccc1N 31980157 FKTSJBFQWWUQOH-UHFFFAOYSA-N 179.263 2.755 0 40 AFAB CSc1ccc(C(C)=O)cc1F 38063737 NNTGAWVZMJBMBV-UHFFFAOYSA-N 184.235 2.750 0 40 AFAB CC(C)Oc1cc(Cl)ccc1N 51608980 IIBDGXBTHGJVKQ-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB CC(C)Nc1cc(CO)ccc1Cl 75103459 SBHLVSJWBWVULB-UHFFFAOYSA-N 199.681 2.653 0 40 AFAB Cc1ccc(-c2csc(N)c2)cn1 212820863 KISUHYOCLWVBFW-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Cc1cncc(NC[C@H]2CC[C@@H]2C)c1 256053596 SAWVYWYIVDGTGL-WDEREUQCSA-N 190.290 2.848 0 40 AFAB CC(C)N1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825767 BUAZYQJMPACLRH-NXEZZACHSA-N 192.306 2.731 0 40 AFAB Cc1ccc(=O)oc1-c1ccccc1 3165009 NLZBYMHNYDHYOS-UHFFFAOYSA-N 186.210 2.615 0 40 AFAB CCCC[C@@]1(CC)COC(=O)N(C)C1 4691795 VONIYWDZTQIGRU-LLVKDONJSA-N 199.294 2.655 0 40 AFAB Cc1ccc(Cl)cc1/C=C/C(=O)O 36203988 PFNCEMJNODLHER-HWKANZROSA-N 196.633 2.746 0 40 AFAB CCCC(=O)c1ccc(F)cc1F 36940613 GOZUABQESHKBIX-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB CC[C@@](C)(N)c1cccc(Cl)c1 37379876 ZRKSHRJROKAVFT-SNVBAGLBSA-N 183.682 2.924 0 40 AFAB Oc1cccc(Oc2ccncc2)c1 37674657 NTTLFLJSHFIPGC-UHFFFAOYSA-N 187.198 2.580 0 40 AFAB in-vitro FC(F)(F)CCNC1CCCCC1 37855250 JKKBZBOTEDTPGW-UHFFFAOYSA-N 195.228 2.861 0 40 AFAB in-vitro CCCOc1cc(F)ccc1[C@H](C)O 62749309 JIYNXPZFZPJHRJ-QMMMGPOBSA-N 198.237 2.668 0 40 AFAB NC[C@@H]1CC[C@@H](c2ccccc2)C1 71496907 ARQITJXMBWHLFZ-ZYHUDNBSSA-N 175.275 2.529 0 40 AFAB CCCCc1ccc([C@H](C)NN)cc1 82530644 JHCBJCVRZOFCBF-JTQLQIEISA-N 192.306 2.554 0 40 AFAB C[C@@H]1CC[C@@H](N)c2ccccc21 83255030 HPLRBWQBQGXWTA-LDYMZIIASA-N 161.248 2.584 0 40 AFAB in-vitro CC/C=C\CC(C)C 98090796 PMPISKBGRHSPEE-WAYWQWQTSA-N 112.216 2.999 0 40 AFAB CNCc1cccn1C1CCCCC1 223690076 BBNNUUCQYRWKPH-UHFFFAOYSA-N 192.306 2.713 0 40 AFAB CCCCN1CCc2ccccc2C1 1663977 QDRWTFOJAASVDI-UHFFFAOYSA-N 189.302 2.845 0 40 AFAB Cc1ccc([C@@H]2CCC[C@H]2O)cc1F 15440854 AWXPGMQDSFFUOI-CMPLNLGQSA-N 194.249 2.763 0 40 AFAB COc1ccc(C)cc1NC(C)C 19914445 NQHWCAOKXGWEEO-UHFFFAOYSA-N 179.263 2.824 0 40 AFAB Cc1cc2cccc(C=O)c2o1 20439423 FLGRJCZFACGQIU-UHFFFAOYSA-N 160.172 2.554 0 40 AFAB Cc1nc2cccc(Cl)c2nc1C 32191238 XACYYUSRWZUNSN-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB COC[C@H](C)Nc1cccc(F)c1C 53197042 FUIPEKPJNHVJGN-QMMMGPOBSA-N 197.253 2.581 0 40 AFAB CC(C)(C)[C@H]1C(=O)Nc2ccccc21 57936664 ZWUOJQIVHKBXQU-SNVBAGLBSA-N 189.258 2.768 0 40 AFAB in-vitro c1cc2ccc([C@@H]3CCCN3)cc2[nH]1 72201556 BRGKIUKSKKBZAJ-NSHDSACASA-N 186.258 2.592 0 40 AFAB CCC(=O)c1cnc(Cl)cc1C 72225881 RVJNUMRCKPLYPQ-UHFFFAOYSA-N 183.638 2.636 0 40 AFAB Cc1cc(O)c(C(C)(C)C)cc1C=O 75580901 FYLPWKQYIWXARQ-UHFFFAOYSA-N 192.258 2.811 0 40 AFAB COc1ccc(C(C)C)c(C(=O)O)c1 82667877 APOISLUXJJBGPR-UHFFFAOYSA-N 194.230 2.517 0 40 AFAB O=Cc1cc(Cl)cc2ccoc12 107341522 NJJWPXGZSZTJSL-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB CC(C)(C)[Si](C)(C)/C=C\CO 195875003 CIOQXNAHXFPMPS-VURMDHGXSA-N 172.344 2.583 0 40 AFAB CCCc1nc(C)cc2[nH]ccc12 223716829 XYWGESDECVPFCL-UHFFFAOYSA-N 174.247 2.824 0 40 AFAB CC(C)c1ccc2ccc(N)nc2c1 575424197 WXUOOSMNBZXBEV-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB CCCCC[C@@H]1OC(=O)C[C@@H]1C 4748372 LOQFOBUZYRBURV-IUCAKERBSA-N 170.252 2.518 0 40 AFAB CCCC[C@H](O)[C@@H](C)CCC 5226159 MBZNNOPVFZCHID-UWVGGRQHSA-N 158.285 2.974 0 40 AFAB CC(C)CCOc1ccccc1N 6858895 NNLASXHHVDQFTE-UHFFFAOYSA-N 179.263 2.694 0 40 AFAB CC(C)(C)Sc1cccnc1 13283723 OMPJHXLULXOAFP-UHFFFAOYSA-N 167.277 2.972 0 40 AFAB Cc1ccc(CC(=O)C(C)C)cc1 32006887 RUTLCLHEAOPMKT-UHFFFAOYSA-N 176.259 2.763 0 40 AFAB in-vitro Nc1cccc(/C=C/c2ccccc2)n1 34327129 VZOYVGQAPOCCMI-MDZDMXLPSA-N 196.253 2.834 0 40 AFAB C1CCC(CC[C@H]2CCNC2)CC1 42784190 DPAQXQNDWXXIJB-LBPRGKRZSA-N 181.323 2.956 0 40 AFAB in-vitro Cc1cccc2oc(Cl)nc12 52066144 ASUINKKWQLZQJB-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB Cc1oc(C(C)C)c(C(=O)O)c1C 77088934 MEQDCRSAKAPZOV-UHFFFAOYSA-N 182.219 2.718 0 40 AFAB C/C=C(/C)[C@@H](C)CC 79979460 FMNLVKMLDPGPRY-TVSKSKRASA-N 112.216 2.999 0 40 AFAB CCc1cn2cccc(Cl)c2n1 89201708 OARLSPASVZQICN-UHFFFAOYSA-N 180.638 2.550 0 40 AFAB Cc1cc(F)c(F)cc1Cl 91301187 PKZMDIAFGCOUAX-UHFFFAOYSA-N 162.566 2.927 0 40 AFAB CCc1ccc(CN2CCCC2)cc1 150132590 RZBATCCVYKVWBI-UHFFFAOYSA-N 189.302 2.845 0 40 AFAB CC(C)(C(=O)O)[C@@H]1CCC[C@@H](F)C1 221373368 PPALOUPLZOTMBI-HTQZYQBOSA-N 188.242 2.626 0 40 AFAB c1ccc(CC[C@H]2CCCO2)cc1 1702867 QCZYZCPNBMWKTK-GFCCVEGCSA-N 176.259 2.798 0 40 AFAB CCc1ccc2c(c1)C(=O)CCC2 4696641 BMHUHOFPKFAGAR-UHFFFAOYSA-N 174.243 2.768 0 40 AFAB CC(C)(c1ccccc1)[C@@H]1CCCN1 19267671 PICOUQAMNMBZQH-LBPRGKRZSA-N 189.302 2.716 0 40 AFAB in-vitro COc1cccc([C@H](O)C(C)(C)C)c1 37465608 SWXBWSDLBPOHFE-NSHDSACASA-N 194.274 2.775 0 40 AFAB in-vitro Cc1c(C(=O)O)sc2c1CCCC2 68603526 MUSYKEZISZZBFO-UHFFFAOYSA-N 196.271 2.634 0 40 AFAB C=Cc1c(F)ccc(F)c1F 71790196 YEUZEPCHANPDGK-UHFFFAOYSA-N 158.122 2.747 0 40 AFAB Fc1ccc([C@H]2CCCCNC2)cc1 74934271 QUVJBKWHZZDCQC-NSHDSACASA-N 193.265 2.683 0 40 AFAB Sc1ccccc1COCC1CC1 95738835 AFUYEFULYCSAIH-UHFFFAOYSA-N 194.299 2.902 0 40 AFAB COc1ccc(C(F)F)c(OC)c1 213326931 MHVWJOMYXQSDPO-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB c1cc2cc(C3CNC3)ccc2s1 575484546 JEUCFNAVPFOYHQ-UHFFFAOYSA-N 189.283 2.588 0 40 AFAB CC1=C[C@H](C)C2(COCOC2)[C@H](C)C1 518815 JYDWOSCGQPCWRO-WDEREUQCSA-N 196.290 2.599 0 40 AFAB biogenic CC(C)N[C@H](C)Cc1ccccc1 3610606 PJXXJRMRHFYMEY-LLVKDONJSA-N 177.291 2.616 0 40 AFAB C[C@H](O)CC[C@H]1CC=CCC1 4748362 GQBLGWKADKBNOT-UWVGGRQHSA-N 154.253 2.504 0 40 AFAB CCC/C=C(\CC)COC(C)=O 8614743 MUSLRNLXBQWGCV-JXMROGBWSA-N 170.252 2.686 0 40 AFAB CC(C)c1ccc(O[C@H](C)CN)cc1 11946134 LVJKQKHHJPPJIN-SNVBAGLBSA-N 193.290 2.536 0 40 AFAB in-vitro Cc1ccc(Nc2ccncc2N)cc1 20585744 NTNIVUMTQZQDMU-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB in-vitro CCCCOc1cccc(C)c1N 35283391 VAWGQSUTVVADCB-UHFFFAOYSA-N 179.263 2.756 0 40 AFAB Cc1ccc(-c2cccc(C=O)n2)cc1 35630134 ZZYKCCNEQFURQX-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB CC(C)c1ccc([C@H]2C[C@@H]2CO)cc1 70453255 BPYQMPMBEFKYGY-CHWSQXEVSA-N 190.286 2.906 0 40 AFAB C[C@@H]1CCc2cccc(F)c2N1 71479820 HLDYCZVWHBPIPG-SSDOTTSWSA-N 165.211 2.572 0 40 AFAB CC(C)c1ccccc1[C@@H](C)O 75853337 HDGKECNHQTVLTQ-SECBINFHSA-N 164.248 2.863 0 40 AFAB CCCNCC/C=C/[Si](C)(C)C 195759972 DMDPIJGZDXLRGJ-JXMROGBWSA-N 185.387 2.810 0 40 AFAB Nc1c(F)ccc2cnc(Cl)cc12 575442673 AGVYWYAHJDZMMA-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB Nc1ccc(-c2ccco2)cc1F 16946356 ZHPLQFFUJXZUOX-UHFFFAOYSA-N 177.178 2.668 0 40 AFAB in-vitro Cc1ccccc1Nc1ncccc1N 20317657 YJQSPBXISDHBAX-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB Cc1cc(Cl)c(C)c(N)c1N(C)C 22121886 WRERJMKUXAXIMB-UHFFFAOYSA-N 198.697 2.605 0 40 AFAB CCC(=O)N1CCC[C@H]2CCCC[C@H]21 32819495 XFSQJLPTFQUVBE-GHMZBOCLSA-N 195.306 2.578 0 40 AFAB O=C(O)c1cccc2cccc(F)c12 34534451 BQLKWNFNGFWAMH-UHFFFAOYSA-N 190.173 2.677 0 40 AFAB CC[C@H](O)c1ccc(Cl)s1 36156296 OFXFFAXLCQLCGL-YFKPBYRVSA-N 176.668 2.845 0 40 AFAB CNc1ccc(N2CCCCC2)cc1 62796627 GIHDVLUKLVFLCI-UHFFFAOYSA-N 190.290 2.719 0 40 AFAB C/C=C\[C@@H](C)CCC 71782872 SVGLFIBXFVQUQY-RZAAKKIOSA-N 112.216 2.999 0 40 AFAB CNCc1ccc(C(C)C)cc1F 72233252 ILJVUPRQFACFNS-UHFFFAOYSA-N 181.254 2.669 0 40 AFAB CC1(C(=O)O)CCCCCCC1 83822668 NVHVUKCFHWOQQR-UHFFFAOYSA-N 170.252 2.822 0 40 AFAB Cc1c[nH]c2cccc(F)c12 98213754 XZHNRJJOZMNBDT-UHFFFAOYSA-N 149.168 2.615 0 40 AFAB CCc1c[nH]c2cccc(F)c12 98213775 PBFCGWSTZBRVPN-UHFFFAOYSA-N 163.195 2.869 0 40 AFAB CC(C)(C)OC(=O)N1[C@H]2CCCC[C@@H]21 100223074 BWBYMNXVYXQBGF-IUCAKERBSA-N 197.278 2.548 0 40 AFAB Cc1cncc(Nc2ccccc2)n1 141642349 XPZQHEQNCPJGLL-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB O=Cc1csc2ccc(Cl)nc12 1388466 VXBJBSZTDJTFBZ-UHFFFAOYSA-N 197.646 2.762 0 40 AFAB CC[C@]1(C)O[C@@H](C)CC(C)(C)O1 1696976 KBLNPGQGBUFFKV-WCBMZHEXSA-N 172.268 2.717 0 40 AFAB CC[C@@H]1NCCc2cc(C)ccc21 11597424 FTJWBLHFTAFSNQ-LBPRGKRZSA-N 175.275 2.592 0 40 AFAB Cc1cc(C)c2c(c1)[C@@H](N)CCC2 19727398 AFGINELSVWJKHB-LBPRGKRZSA-N 175.275 2.640 0 40 AFAB CC(=O)c1cccc(Cl)c1C 34528837 LWCWKIPMVFDADV-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB O=Cc1cc2ccsc2cc1F 34551388 APIOKMURNLQXRJ-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CCCCOc1ccc(C=O)cc1F 37093663 XHYSBHGMAFOERS-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB O=C(c1ccccc1Cl)C(F)F 59796751 LKUYWXJFPNOAFZ-UHFFFAOYSA-N 190.576 2.788 0 40 AFAB Cc1ccc2cc(F)c(C)c(O)c2n1 85399629 FHWFRJQZLGTLSF-UHFFFAOYSA-N 191.205 2.696 0 40 AFAB CC1=CCCCCC1 90375189 MREBNFRVGNTYOV-UHFFFAOYSA-N 110.200 2.897 0 40 AFAB O=C(O)c1cc(F)c2ccccc2c1 98174810 OHUWXPXKWRJJFR-UHFFFAOYSA-N 190.173 2.677 0 40 AFAB in-vitro O=C1CCC[C@H](c2ccc(F)cc2)O1 142673825 XOJJSCKFUDKCEM-SNVBAGLBSA-N 194.205 2.594 0 40 AFAB O=C1CC(=O)c2cccc3cccc1c23 162130 VTZCFZARCVFOBV-UHFFFAOYSA-N 196.205 2.609 0 40 AFAB in-vitro FC(F)/C=C/c1ccccc1 1708232 XJGGLPBZNXEBLL-VOTSOKGWSA-N 154.159 2.965 0 40 AFAB S=c1cc[nH]c2ccccc12 1767408 ROYCCMJSURLMLI-UHFFFAOYSA-N 161.229 2.897 0 40 AFAB in-vitro COC1=C[C@@H](C)C=C(C)C1 6037286 YRQQMIOKCMMHGW-ZETCQYMHSA-N 138.210 2.503 0 40 AFAB Cc1ccc(CNCCC(C)C)o1 19911866 BBENHMPZFVAOIJ-UHFFFAOYSA-N 181.279 2.724 0 40 AFAB Cc1cc(C)c2c(c1)C[C@@H](C)C2=O 21989828 YACBQDSJEQTNRJ-SECBINFHSA-N 174.243 2.678 0 40 AFAB CCNc1ccc(Cl)cc1F 35022676 RTUWFYKOYPWJJN-UHFFFAOYSA-N 173.618 2.911 0 40 AFAB Cc1ccc(CNCC2CCC2)cc1 37180318 INCSGAMXVGSGOI-UHFFFAOYSA-N 189.302 2.885 0 40 AFAB CCOC(=N)c1ccc(Cl)cc1 37928012 XHYSKFPWUYZGCV-UHFFFAOYSA-N 183.638 2.702 0 40 AFAB in-vitro Cc1cc(O)c2ccc(C)nc2c1 85386007 XBVOVJYOBXVDLN-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB CCc1cc(N)ccc1N(CC)CC 145924556 DCJAUXSASYEXDS-UHFFFAOYSA-N 192.306 2.677 0 40 AFAB CCCC[Si](C)(C)COC(C)=O 195760972 IDLDMSQFVNQYAX-UHFFFAOYSA-N 188.343 2.597 0 40 AFAB Cc1ccc([C@@H]2C[C@H]2c2cc[nH]n2)cc1 575422889 JYIDZYXACVPARA-NWDGAFQWSA-N 198.269 2.989 0 40 AFAB CC[C@@H](C(=O)O)C1CCCCC1 1574327 RPXFDOOFVNTCQA-SECBINFHSA-N 170.252 2.678 0 40 AFAB Cc1c(C)c(C)c2c(c1C)CC2=O 1643302 LEISDCHDKZDVAE-UHFFFAOYSA-N 174.243 2.659 0 40 AFAB CCCC(=O)N(CC)c1ccccc1 1687394 TWSBJGMJUYISRT-UHFFFAOYSA-N 191.274 2.840 0 40 AFAB CNCc1ccc(-c2ccco2)cc1 5177625 QJHXIMBULPYCDO-UHFFFAOYSA-N 187.242 2.666 0 40 AFAB in-vitro C[C@@H](NCCc1ccccc1)C1CC1 19919853 PJVREMATUPQPMC-LLVKDONJSA-N 189.302 2.617 0 40 AFAB O=C1CCCCC[C@@H]1C(F)(F)F 22014863 TXIFKBPXGOUFOF-LURJTMIESA-N 180.169 2.698 0 40 AFAB Cc1cccc2scc(CO)c12 38301687 KDPGPPWJUPUFPB-UHFFFAOYSA-N 178.256 2.702 0 40 AFAB CCCCN[C@H](C)c1ccn(CC)c1 78406054 UIXBYUKBUPIUPK-LLVKDONJSA-N 194.322 2.959 0 40 AFAB CSc1ccc(C=O)c(C)c1 82612910 XIUWMRAIEGRCCU-UHFFFAOYSA-N 166.245 2.529 0 40 AFAB COc1cccc(CSC)c1 95740324 JXDLCWWJEZQZIW-UHFFFAOYSA-N 168.261 2.558 0 40 AFAB Fc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1 100939927 ABCQDMLSRHMYNP-HTQZYQBOSA-N 160.191 2.966 0 40 AFAB CCC(=O)c1ccc(Cl)cc1O 158045 PQDGSZQBDYECBM-UHFFFAOYSA-N 184.622 2.638 0 40 AFAB in-vitro CCCCC(=O)c1ccccc1O 1681314 UJFVHMXWJOMCKU-UHFFFAOYSA-N 178.231 2.765 0 40 AFAB CSc1ccnc(SC)c1 14982212 XRMQBYHACWVZKX-UHFFFAOYSA-N 171.290 2.525 0 40 AFAB CCc1cc(C)c(O)c(C)c1 31440772 PRRINTZNQPGZHB-UHFFFAOYSA-N 150.221 2.571 0 40 AFAB C1=C/CC[C@@H]2S[C@H]2CC/1 33842198 FWVKDFMTBJUULG-HIQWKFPQSA-N 140.251 2.601 0 40 AFAB CCCC[C@H](C)C[C@@H](C)C(=O)O 34413560 BBRLCIVWEAHSPK-DTWKUNHWSA-N 172.268 2.924 0 40 AFAB Cc1ccc(CC(C)(C)O)c(C)c1 58519201 SMTJTOURVOPHFD-UHFFFAOYSA-N 178.275 2.617 0 40 AFAB Clc1cccc2nc3n(c12)CCC3 95922854 AFXTXHXVWCURSO-UHFFFAOYSA-N 192.649 2.636 0 40 AFAB CCc1ccccc1[C@@](C)(O)C1CC1 96543343 HPAJGSZPYCKCAF-ZDUSSCGKSA-N 190.286 2.867 0 40 AFAB CC1(C)[C@@]2(Cl)CC[C@@]1(C)[C@@H](O)C2 100517695 DUHPAWBYUJBSES-UJNFCWOMSA-N 188.698 2.555 0 40 AFAB C1=CC(=C2SCCS2)C=C1 135785 QGQBREBGIBKDOS-UHFFFAOYSA-N 168.286 2.804 0 40 AFAB CCCC[C@@H](O)CCC(C)C 2528298 RLQVUGAVOCBRNQ-SNVBAGLBSA-N 158.285 2.974 0 40 AFAB in-vitro C=Cc1ccc(C(=O)OCC)cc1 2566134 DYSXJBCEIBVGJU-UHFFFAOYSA-N 176.215 2.506 0 40 AFAB C[C@H]1CCO[C@@H]([C@@H]2CC=CC[C@@H]2C)O1 4430206 VORKUBWUYLEKDS-NNYUYHANSA-N 196.290 2.740 0 40 AFAB CC[C@@H](CN)c1ccc(Cl)cc1 19726095 RJFMLPKMQRNGHM-QMMMGPOBSA-N 183.682 2.792 0 40 AFAB CC(C)N[C@H](C)c1cccc(F)c1 19880964 GJJGQEUDMNPRNY-SECBINFHSA-N 181.254 2.885 0 40 AFAB CC(C)CNc1ccccc1F 19944237 CDBBVWFFYVAZGX-UHFFFAOYSA-N 167.227 2.894 0 40 AFAB Fc1cc(F)cc(-n2cccc2)c1 35120980 ZFRQRQPGOJWNEJ-UHFFFAOYSA-N 179.169 2.756 0 40 AFAB in-vitro C[C@H]1CCc2cccc(F)c2N1 71479821 HLDYCZVWHBPIPG-ZETCQYMHSA-N 165.211 2.572 0 40 AFAB Clc1ncc2c(Cl)cccc2n1 85210402 AVAFDZKBQKLGMN-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB in-vitro COc1ccc(Cl)c(O)c1Cl 138934309 AGNDCVRWEFKOJM-UHFFFAOYSA-N 193.029 2.708 0 40 AFAB C[C@H](O)[C@@H]1C[C@H]1c1ccccc1Cl 245229164 PHARQUNQWNHBTG-HGNGGELXSA-N 196.677 2.824 0 40 AFAB CCOC(=O)[C@@H]1CC2CCC1(C)CC2 158424 QMPMSSFZWHKIOC-YZRBJQDESA-N 196.290 2.766 0 40 AFAB CCCC(=O)c1c(F)cccc1F 159556 MNDPYRXCTIANDJ-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB CC[C@@H](C)C1CCC(O)CC1 1586761 NSMFWUVWJSHYTR-XNWIYYODSA-N 156.269 2.584 0 40 AFAB CC(=O)CCCc1ccccc1 1659989 DGMYRPFYNFQCHM-UHFFFAOYSA-N 162.232 2.598 0 40 AFAB ClC1(Cl)C[C@H]2CC[C@@H]1C2 1720591 AVUURMDQMOTMIU-NTSWFWBYSA-N 165.063 2.980 0 40 AFAB CNCc1cc(Cl)ccc1Cl 6481829 MBWHXHJPISASFP-UHFFFAOYSA-N 190.073 2.713 0 40 AFAB Cc1ccc([C@@H]2CCC[C@H]2O)cc1 15440762 NCTLUXMEQFNRRT-NWDGAFQWSA-N 176.259 2.623 0 40 AFAB in-vitro CC(C)CCN[C@@H](C)c1ccco1 19911991 PSOYPKPGCHCPCS-JTQLQIEISA-N 181.279 2.976 0 40 AFAB COc1cc(C)c(C(C)=O)cc1C 34406701 HYYOEBPABVJBNX-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB in-vitro CC(C)c1ccc(Cl)nc1 34540084 DNJROFGCOSDKIL-UHFFFAOYSA-N 155.628 2.858 0 40 AFAB in-vitro CC(C)[C@](C)(O)c1cccc(F)c1 37415647 QYMVLBBHORIJIN-NSHDSACASA-N 182.238 2.689 0 40 AFAB CCCCN1C=CC=C/C1=C/N=O 38166063 QBUJXEYAWUYRCL-KTKRTIGZSA-N 178.235 2.780 0 40 AFAB C[C@H](CCN)c1ccccc1Cl 41202509 NHOHXUXXKMXWSC-MRVPVSSYSA-N 183.682 2.792 0 40 AFAB NCc1cc(Cl)sc1Cl 69803416 MVXIAAYWZREIRT-UHFFFAOYSA-N 182.075 2.514 0 40 AFAB in-vitro CC1CC(CNCC(C)(C)C)C1 85392869 FSFGNESTNVFHJV-UHFFFAOYSA-N 169.312 2.668 0 40 AFAB CC[C@H]1Cc2[nH]ccc2[C@@H](CC)N1C 223714432 JOIWYWVSIKQXJA-JOYOIKCWSA-N 192.306 2.732 0 40 AFAB Cc1cc(C)c2ccc(C)c(N)c2n1 1651952 FQIYIYFVUCQVBK-UHFFFAOYSA-N 186.258 2.742 0 40 AFAB ClC1(Cl)C[C@@H]2CC[C@H]1C2 1720590 AVUURMDQMOTMIU-RITPCOANSA-N 165.063 2.980 0 40 AFAB CC(C)CCCCCCO 2038302 QDTDKYHPHANITQ-UHFFFAOYSA-N 144.258 2.585 0 40 AFAB in-vitro OC1CCCCCCCCC1 4901043 WFRBMXFCEAHLGH-UHFFFAOYSA-N 156.269 2.872 0 40 AFAB COc1cc2c(cc1O)CCCC=C2 5369147 YMYWJVDDTGMPLH-UHFFFAOYSA-N 190.242 2.750 0 40 AFAB CC(C)N[C@@H]1CCc2ccccc21 19880610 HAKCEIHXZSWMGW-GFCCVEGCSA-N 175.275 2.672 0 40 AFAB C[C@@H](NC1CC1)c1ccccc1F 21958236 YCUXGRSZPJVBOB-MRVPVSSYSA-N 179.238 2.639 0 40 AFAB in-vitro Cc1cc[n+](Cc2ccccc2)cc1C 34085649 GVLMBSLAGCKIHS-UHFFFAOYSA-N 198.289 2.639 0 40 AFAB in-vitro CCOC(=N)C1CCCCC1 37928003 AXFNORVHERNPRF-UHFFFAOYSA-N 155.241 2.580 0 40 AFAB COc1ccc2sccc2c1OC 38856411 ZCHGXTDHLWAFGN-UHFFFAOYSA-N 194.255 2.919 0 40 AFAB CCCC(=O)c1c(C)cc(O)cc1C 71456805 USKHCUUHBBJIPX-UHFFFAOYSA-N 192.258 2.992 0 40 AFAB Cc1cc2sccc2cc1N 75397088 XPWVXLOWFIEYAQ-UHFFFAOYSA-N 163.245 2.792 0 40 AFAB COc1ccc2[nH]c3c(c2c1)CCC3 78675694 HONJGUSMTAVGKM-UHFFFAOYSA-N 187.242 2.665 0 40 AFAB in-vitro c1ccc2c(c1)C1[C@H]3C4C5[C@@H]1[C@@H]5C2[C@@H]43 101002462 YNJHEGQIMPXSPG-SAWORDTHSA-N 180.250 2.619 0 40 AFAB CCN(C(=O)C(C)C)C1CCCCC1 29792 SPRSQSIMDQBRDU-UHFFFAOYSA-N 197.322 2.824 0 40 AFAB Cc1cc2nsnc2cc1Cl 71539 SCSWOYWPHUQGKL-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB Cc1ccc2sc(C)cc(=O)c2c1 1700927 OXEMHEHSVZGMTH-UHFFFAOYSA-N 190.267 2.878 0 40 AFAB CC=C(Br)Br 2560385 HTEJLXYOJZOXKM-UHFFFAOYSA-N 199.873 2.638 0 40 AFAB CCCC[S@](=O)Cc1ccccc1 4718907 YAHHDUKYDHLWIB-CYBMUJFWSA-N 196.315 2.735 0 40 AFAB CC(=O)Cn1cccc1-c1ccccc1 6317854 OBKDPJOKBAOJMQ-UHFFFAOYSA-N 199.253 2.744 0 40 AFAB CCCCOc1ccccc1[C@H](C)O 35626776 VOVQHRQJFJTAKW-JTQLQIEISA-N 194.274 2.919 0 40 AFAB CSC(=S)NC1CCCCC1 36644059 JQIDGEXIZBQJKS-UHFFFAOYSA-N 189.349 2.557 0 40 AFAB CCCCN[C@H](C)CCCC 37197952 IXDGIDFQIUYTSG-SNVBAGLBSA-N 157.301 2.955 0 40 AFAB Cc1c(-c2ccccc2)nsc1N 37597621 QPVJZNGLJGQLFQ-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB CCc1cccc2cnccc12 39119728 CYQPCLYDFKPGMU-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB CC(C)Oc1cc(N)cc2occc12 72207432 JEPYGPBDEGMVML-UHFFFAOYSA-N 191.230 2.802 0 40 AFAB CCc1ccc(C(F)(F)F)nc1 78373563 SMZCIFQBUAWRNQ-UHFFFAOYSA-N 175.153 2.663 0 40 AFAB CCn1cc(N[C@H]2CCC[C@H]2C)cn1 83390281 KKOUZSFDLKOJCK-KOLCDFICSA-N 193.294 2.504 0 40 AFAB CC(=O)OC[C@@H]1CC=C(C)C[C@H]1C 95863043 MEGYWGIVWOSBDW-KOLCDFICSA-N 182.263 2.542 0 40 AFAB NCc1sccc1-c1ccccc1 338816 QRWDRTOPGKMDME-UHFFFAOYSA-N 189.283 2.874 0 40 AFAB CC(C)OC(=O)CC1CCCCC1 1696858 YRTIBEXZZHLAMV-UHFFFAOYSA-N 184.279 2.908 0 40 AFAB CC1C[C@@H]2C=CC=C[C@H]2C1 2576936 OFOCZIMZTDPSCP-UWVGGRQHSA-N 134.222 2.775 0 40 AFAB CC(C)Cc1csc(S)n1 5454767 OLVSQIAXPXVIQM-UHFFFAOYSA-N 173.306 2.630 0 40 AFAB OCc1ccc(-c2ccsc2)cc1 12370372 KEHJEXSFOWCTHM-UHFFFAOYSA-N 190.267 2.907 0 40 AFAB in-vitro CC[C@H](C)Oc1ccc([C@@H](C)N)cc1 20217284 QUNLZXAFJPPLDS-VHSXEESVSA-N 193.290 2.884 0 40 AFAB CCOc1ccc2cccc(N)c2c1 39090278 VMDMDYIBLDPTET-UHFFFAOYSA-N 187.242 2.821 0 40 AFAB CC(C)(C)CNC(=O)c1cccs1 70228097 OGOLCKKSTIZYMM-UHFFFAOYSA-N 197.303 2.524 0 40 AFAB CC(C)[C@H](N)[C@H](C)c1ccccc1 72207953 CTPIWOLNCOXPQP-PWSUYJOCSA-N 177.291 2.773 0 40 AFAB CCOCc1ccc2[nH]ccc2c1 88189872 GNXULNYWLUFOEG-UHFFFAOYSA-N 175.231 2.704 0 40 AFAB CC[C@@](C)(C(=O)O)c1ccccc1F 107186573 VBQRDTLGLSZNFF-LLVKDONJSA-N 196.221 2.578 0 40 AFAB CC(C)=C=CC(=O)Nc1ccccc1 5382909 ITJUEBZXHXMGLX-UHFFFAOYSA-N 187.242 2.746 0 40 AFAB CCOc1c(C)cc(C(C)=O)cc1C 20136106 KRMFZNSJBJGSED-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB CCCOc1c(C)cc(CO)cc1C 20425002 GAKMRXFZOZMNIK-UHFFFAOYSA-N 194.274 2.585 0 40 AFAB Nc1ccc(C=C(F)F)cc1 39090770 BJJOCGYLGGRTBW-UHFFFAOYSA-N 155.147 2.506 0 40 AFAB CN[C@@H]1CCCCCC[C@H]1OC(C)C 62711993 FSUACZLXQIXPMZ-VXGBXAGGSA-N 199.338 2.722 0 40 AFAB F[C@@H]1C(F)(F)C(F)(F)[C@@]1(F)Cl 95917615 RVMDJWVSVWURGV-NHYDCYSISA-N 198.493 2.513 0 40 AFAB CC(C)(N)Cc1ccccc1Cl 1204 HXCXASJHZQXCKK-UHFFFAOYSA-N 183.682 2.620 0 40 AFAB in-man CC1=C[C@H](C)[C@H](CN(C)C)[C@H](C)C1 5527938 WNWZCRBTVSIPOX-TUAOUCFPSA-N 181.323 2.786 0 40 AFAB CCC[C@@H](C)C(=O)N1CCCC[C@@H]1C 5591354 JLABTPWOSMJXHO-MNOVXSKESA-N 197.322 2.824 0 40 AFAB CC[C@]1(C)CC[C@H](C)[C@H](OC)O1 5719066 ZPFYNSQUNAZKET-IVZWLZJFSA-N 172.268 2.574 0 40 AFAB C[C@@H]1C[C@@H](CC(=O)O)CC(C)(C)C1 6031479 VXUHWUNUVYCREV-BDAKNGLRSA-N 184.279 2.924 0 40 AFAB CCc1c(C(=O)O)oc2ccccc12 20429362 PSJMNAIMOCVKGC-UHFFFAOYSA-N 190.198 2.693 0 40 AFAB in-vitro Cc1cc(N)c2cc(F)cc(C)c2n1 50869396 ZFUWXNSRXSDEJE-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB CC[C@H](C)C[C@](C)(CC)C(=O)O 54633841 ZBLXSGOBZUKXBT-WPRPVWTQSA-N 172.268 2.924 0 40 AFAB CCN(C(=O)C1CC1)C1CCCCC1 58380115 CSDUMEXHSUQAPH-UHFFFAOYSA-N 195.306 2.578 0 40 AFAB CC[C@@H](N)c1ccc(SC)nc1C 72224080 YAVADQIATCCEDZ-SECBINFHSA-N 196.319 2.522 0 40 AFAB Cc1cc2cc(C=O)oc2cc1C 74942823 BXVRMSRNROYWNW-UHFFFAOYSA-N 174.199 2.862 0 40 AFAB in-vitro C[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100742054 VRLWYYZVFNNMET-KJPMQGKISA-N 146.233 2.631 0 40 AFAB CC(C)OCC(Cl)(Cl)Cl 167482847 UFGCZNCXNMUMRA-UHFFFAOYSA-N 191.485 2.782 0 40 AFAB Fc1ccc(-n2cccc2)c(F)c1 139390 ZAZINVQEIDWJRC-UHFFFAOYSA-N 179.169 2.756 0 40 AFAB CCC(=O)c1cccc(C(=O)CC)c1 336216 GOKWLWCXKNANNW-UHFFFAOYSA-N 190.242 2.872 0 40 AFAB Cc1ccc([C@H]2CCCCN2)s1 3734795 CRSBZCBNGHEACD-SECBINFHSA-N 181.304 2.871 0 40 AFAB CC(=O)c1ccccc1-n1cccc1 34776740 UVPYESAHWAGOOL-UHFFFAOYSA-N 185.226 2.680 0 40 AFAB C[C@@H]1C=C(c2ccccc2)N=N1 68602956 PJEJONPCMMXOCT-MRVPVSSYSA-N 158.204 2.882 0 40 AFAB COC(=O)C[C@H]1CC[C@@H](C)C1(C)C 72207047 ABQFWSBMJYQFBP-RKDXNWHRSA-N 184.279 2.622 0 40 AFAB Brc1nccc2occc12 82384704 LQSUGTMKGMENBG-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB CC[C@H](O)c1cc(C)c(F)c(C)c1 83685336 QUMHEPZOIUCQAU-JTQLQIEISA-N 182.238 2.886 0 40 AFAB CC12CCC(CN)(CC1)C2(C)C 85385091 YXDJGRVORXMYQW-UHFFFAOYSA-N 167.296 2.552 0 40 AFAB COc1cc(SC)cc(F)c1F 95729845 BNNINDWWNRSGEB-UHFFFAOYSA-N 190.214 2.695 0 40 AFAB CCc1ccccc1C(=O)C(F)F 95916907 HXXZDCIVTSZUDW-UHFFFAOYSA-N 184.185 2.697 0 40 AFAB Cc1c(Cl)nc(CF)nc1Cl 144838828 SCQRQPGFJRWPDD-UHFFFAOYSA-N 195.024 2.561 0 40 AFAB C1C[C@H]2C[C@H]1[C@H]1CC[C@H]2C1 254630278 RKBXEEWDGKTVPH-XKNYDFJKSA-N 136.238 2.833 0 40 AFAB Cc1ccc(CCNC(C)C)cc1 1604300 CFKQPTKTRWCBLX-UHFFFAOYSA-N 177.291 2.536 0 40 AFAB CC1(C)[C@@H]2C=C[C@@]1(C)CC2 1733040 KUKRLSJNTMLPPK-SCZZXKLOSA-N 136.238 2.999 0 40 AFAB biogenic,in-vitro CCCC(=O)C1CCCCC1 2004006 UYMHLXHLPQIDMA-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB in-vitro CCCC[C@@H](C)OC(=O)CCC 2046104 LRUMZDICEGQZIB-SECBINFHSA-N 172.268 2.908 0 40 AFAB CC(C)(C)[C@@H](N)Cc1ccccc1 5284158 OTRQGAZWLJRILG-NSHDSACASA-N 177.291 2.603 0 40 AFAB in-vitro C=Cn1cccc1[C@H](O)C(C)(C)C 5481476 QLXPNRICZRXANW-JTQLQIEISA-N 179.263 2.668 0 40 AFAB Cc1nonc1-c1cc2ccccc2[nH]1 15083870 QDSCGWAUHTUMSL-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB C[C@@H]1CCN[C@H](C2CCCCC2)C1 70399732 LHIYBHRVQHZZTF-PWSUYJOCSA-N 181.323 2.955 0 40 AFAB C=Cc1ccc(NCCC)nc1 72225229 YLBHOADKBNSKTP-UHFFFAOYSA-N 162.236 2.547 0 40 AFAB Fc1cc(Cl)c(C(F)(F)F)cn1 96300704 XSPVRBOLPGXECP-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB in-vitro CC/C=C(\CCC)[C@H](CC)C(N)=O 16921233 UTKNHQWQZYLCNM-PCYYEKQGSA-N 183.295 2.634 0 40 AFAB CCCCC1CCC(CO)CC1 34463358 DEHXEFKZGADDMS-UHFFFAOYSA-N 170.296 2.975 0 40 AFAB in-vitro COc1cnc2cc(C)ccc2c1 39089790 GIRRGIOLRGVXAK-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB FC(F)(F)c1ccnc2[nH]ccc12 44700125 YXLVZAOBNZQKEU-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB NC[C@H]1CCCC[C@H]1c1ccccc1 59714340 KTGOIKRSPMISTP-OLZOCXBDSA-N 189.302 2.919 0 40 AFAB CCCc1ccc2ncc(N)cc2c1 72226639 GVGAKYFOIVXJBI-UHFFFAOYSA-N 186.258 2.770 0 40 AFAB Cc1n[nH]c2cccc(Cl)c12 80441468 OTSQTAPYYDJLEN-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CSC(SC)c1cc(C)no1 1611285 OUCWGJVDRZVKLZ-UHFFFAOYSA-N 189.305 2.708 0 40 AFAB CC(C)(C)N1C[C@H]1c1ccccc1 1667849 MVWNEMYDQHKAFY-AMGKYWFPSA-N 175.275 2.842 0 40 AFAB CC(C)OC(=O)Nc1cccc(F)c1 1682759 YZICWBZOJUEMMP-UHFFFAOYSA-N 197.209 2.783 0 40 AFAB COC(C)(C)CCC[C@H](C)C(C)=O 2304025 UFNYBNPMNPPYNV-VIFPVBQESA-N 186.295 2.807 0 40 AFAB CCOC(=O)C=C1[C@@H](C)CCC[C@@H]1C 34541288 NIMDLGNPCPNHAO-UWVGGRQHSA-N 196.290 2.932 0 40 AFAB NCCC1(c2ccccc2)CCCC1 41204814 MABSABFGTDDOHK-UHFFFAOYSA-N 189.302 2.847 0 40 AFAB CCCOc1ccc(F)cc1[C@@H](C)O 71464868 NNOWXVGYVKWWNZ-MRVPVSSYSA-N 198.237 2.668 0 40 AFAB Oc1cc(Cl)ccc1-n1cccc1 1410426 XKONMGMVIQHTSD-UHFFFAOYSA-N 193.633 2.836 0 40 AFAB C/C=C\CNc1ccccc1 17322283 OBMBFSOIBAWLEJ-IHWYPQMZSA-N 147.221 2.675 0 40 AFAB CC[C@H](C)C(=O)c1cccs1 36942552 VIIOLWYAAMKHDR-ZETCQYMHSA-N 168.261 2.977 0 40 AFAB COc1ccc2cc(Cl)ncc2c1 88189348 WIINAUXTZQCUEC-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](CC(=O)O)C2 108363961 CRCRWSPYNRCZFN-LNLATYFQSA-N 196.290 2.924 0 40 AFAB Cc1nc(C2CCC2)cs1 135692424 WLKYXMNPVZPLQH-UHFFFAOYSA-N 153.250 2.719 0 40 AFAB CC(C)[C@@H]1C[C@@H]2CCCC[C@H]2N1 201509051 NZWIHEGJSLUPGT-AXFHLTTASA-N 167.296 2.563 0 40 AFAB FC(F)(F)C(Cl)=CCl 2379390 ZHJBJVPTRJNNIK-UHFFFAOYSA-N 164.941 2.868 0 40 AFAB CCCNC(=O)CCC1CCCCC1 5468544 DVUYKQLDJSRDGW-UHFFFAOYSA-N 197.322 2.873 0 40 AFAB Cc1ccc([C@H](C(=O)O)C(C)C)cc1 19726417 VIECDMJPZIPGAX-LLVKDONJSA-N 192.258 2.819 0 40 AFAB in-vitro O=C(Cc1ccc(Cl)cc1)C1CC1 32009107 FHTWGBWUPKXGHF-UHFFFAOYSA-N 194.661 2.862 0 40 AFAB CC(C)CNc1cccc(Cl)n1 42783884 RXXNKHYQCFKFBU-UHFFFAOYSA-N 184.670 2.803 0 40 AFAB CCc1cc(Cl)ccc1C=O 59796805 QSVFVNRMOLMRMJ-UHFFFAOYSA-N 168.623 2.715 0 40 AFAB CCCC=C(F)F 71790148 TVMVISNVWGBUGD-UHFFFAOYSA-N 106.115 2.567 0 40 AFAB Fc1cnc(Cl)cc1C(F)(F)F 71791868 GXZPQJMGBKTEGG-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB in-vitro Cc1ccnc2c(F)ccc(C)c12 85399726 QUEBRQHAGADEST-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB CC12C[C@@H]3C[C@@H](C1)CC(CO)(C3)C2 100819590 JMYHSHBMMJZDNA-JYBOHDQNSA-N 180.291 2.585 0 40 AFAB CC1CC(C(=O)c2ccccc2)C1 217692276 ALDKPPQOXQEFIQ-UHFFFAOYSA-N 174.243 2.915 0 40 AFAB CCn1nc(C)cc1NCCC(C)C 256050579 FPRGDRQGQSGFMM-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CCC[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825826 FPZJRYOFJIOFTI-CABZTGNLSA-N 192.306 2.732 0 40 AFAB CCCc1nc2ccc(C)cc2[nH]1 513934 RCVFZYIDHRLOHX-UHFFFAOYSA-N 174.247 2.824 0 40 AFAB O=C(O)C[C@H](c1ccccc1)C1CC1 11628804 LYEFZEPKODJVHX-LLVKDONJSA-N 190.242 2.655 0 40 AFAB Cc1cc(C)c(C)c([S@](=O)O)c1C 12409079 XCIGFRWYJNLLQP-UHFFFAOYSA-N 198.287 2.501 0 40 AFAB in-vitro CCCc1ccc([C@@H](C)C(=O)O)cc1 22063333 DMJYWNOMDAPUTN-SECBINFHSA-N 192.258 2.827 0 40 AFAB in-vitro CCC(O)(CC)c1cccc(OC)c1 37462790 ICGNXUBDOLCUKE-UHFFFAOYSA-N 194.274 2.703 0 40 AFAB C[C@H](CC1CC1)NCc1ccccc1 69662009 ZKWQOFDMUQAOIF-LLVKDONJSA-N 189.302 2.965 0 40 AFAB c1ccc([C@@]23CCCC[C@@H]2CN3)cc1 75110706 GDORPEUJQLHRFJ-OLZOCXBDSA-N 187.286 2.675 0 40 AFAB in-vitro C[C@H]1Cc2c(ccc3ncccc23)O1 85399845 UYHGCSINTBGVCX-QMMMGPOBSA-N 185.226 2.558 0 40 AFAB Cc1ccc([C@@H]2C[C@@H]2[C@H](C)N)cc1C 249685246 FPXOSHVPQQHGRT-UHTWSYAYSA-N 189.302 2.754 0 40 AFAB CCCCN(N=O)c1ccccc1 5821235 VVVZFXFSDLELTI-UHFFFAOYSA-N 178.235 2.975 0 40 AFAB Clc1ccccc1Cn1cccn1 34500976 GTLSFZILCFAVKY-UHFFFAOYSA-N 192.649 2.585 0 40 AFAB in-vitro CCOc1cccc(C(=O)C(C)C)c1 37463935 UDEWJAILJBXQNL-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB Cc1cc(-c2ccncc2)cnc1F 47213485 SIWMGDOYJSAKEE-UHFFFAOYSA-N 188.205 2.591 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)C[C@@H]2C(=O)O 100363225 VOBJQLFVZLUNHE-LAEOZQHASA-N 182.263 2.533 0 40 AFAB CC[C@](C)(C(=O)O)c1ccccc1F 107186571 VBQRDTLGLSZNFF-NSHDSACASA-N 196.221 2.578 0 40 AFAB Cc1cc(CO)ccc1C(F)(F)F 165105308 NVDZWCVNILWFBJ-UHFFFAOYSA-N 190.164 2.506 0 40 AFAB in-vitro C[Si](C)(C)C12CCN(CC1)CC2 205409540 JTIWGTHJBLXNND-UHFFFAOYSA-N 183.371 2.565 0 40 AFAB C[C@@H](c1ccccc1)C(C)(C)N 1481894 UMWAUEZOGHNSCH-VIFPVBQESA-N 163.264 2.527 0 40 AFAB in-man Nc1ccc2c(c1)Cc1cc(F)ccc1-2 1679725 AEJHTUJROGXNNH-UHFFFAOYSA-N 199.228 2.979 0 40 AFAB CCCC(=O)Oc1ccc(CC)cc1 1866915 LJJIVMPTNVPYMN-UHFFFAOYSA-N 192.258 2.955 0 40 AFAB CCCCC[C@@H](CC)C(=O)O 2027353 DYWSVUBJGFTOQC-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB endogenous,in-man Cc1ccc2oc(=O)cc(Cl)c2c1 16752457 GTUCZSVDWDNQHV-UHFFFAOYSA-N 194.617 2.755 0 40 AFAB CC[C@H](C)Nc1ccccc1OC 19772175 IRVVMONEHZRXFI-VIFPVBQESA-N 179.263 2.906 0 40 AFAB C[C@@H]1CCC[C@@H](C)C1NC1CC1 22143100 AXZUCHFKKQGHPR-RKDXNWHRSA-N 167.296 2.563 0 40 AFAB CCc1ccc([C@@H](O)CC)cc1 32006280 NTTBDWAXCRRVJY-NSHDSACASA-N 164.248 2.692 0 40 AFAB COc1ccc(F)c2ccccc12 34449275 STHIPSLAOJKIPY-UHFFFAOYSA-N 176.190 2.988 0 40 AFAB CCCCCOCC[C@H]1CCCNC1 42771771 FJFUKFMMERSFOV-GFCCVEGCSA-N 199.338 2.583 0 40 AFAB O=Cc1ccc(Cl)c2cccnc12 68590208 OEPSEQPKHWYRFR-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB in-vitro Cc1ncccc1[C@H]1CCCCN1C 72211303 DSBTUROGUGWRSB-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB COCc1ccc(N)c2ccccc12 72227010 QRYYDFNRZIIYQS-UHFFFAOYSA-N 187.242 2.568 0 40 AFAB CC(C)Oc1ccccc1C(C)(C)O 86336302 BHTXSUXPGKRYSF-UHFFFAOYSA-N 194.274 2.701 0 40 AFAB CC[C@@H](C)C(=O)Nc1ccccc1 480595 YQRDADVUUPKUBC-SECBINFHSA-N 177.247 2.671 0 40 AFAB CCOC(=O)Oc1ccc(C)cc1 1648365 SMZZUTOGLVAUKB-UHFFFAOYSA-N 180.203 2.530 0 40 AFAB CC[C@@H](CN(C)C)c1ccccc1 1670698 UMAKZNFESLTKKX-NSHDSACASA-N 177.291 2.742 0 40 AFAB CC1S[C@H](C)C[C@@H](C)S1 5217758 NCICHFDJBUTJRC-PHDIDXHHSA-N 162.323 2.980 0 40 AFAB Cc1ccc(OC2CCCC2)c(N)c1 8702586 MMQVACDWNIFGDS-UHFFFAOYSA-N 191.274 2.899 0 40 AFAB C[C@H](NCCc1ccccc1)C1CC1 19919855 PJVREMATUPQPMC-NSHDSACASA-N 189.302 2.617 0 40 AFAB S=C1N=NC(c2ccccc2)N=N1 27027766 VZCVMLJYCPMABJ-UHFFFAOYSA-N 190.231 2.888 0 40 AFAB Cc1ccc(NC2CCCC2)c(N)c1 36964558 GPVMADRAWACNSZ-UHFFFAOYSA-N 190.290 2.932 0 40 AFAB CC[C@H]1Oc2cc(C)cc(C)c2C1=O 82759544 DWURIQHGZTXLPF-SECBINFHSA-N 190.242 2.657 0 40 AFAB CSc1cc(F)ccc1C 95729870 GACNWYICGPMRTO-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB CCCCCC1([C@@H](C)N)CC1 96509234 KSIIEHRWCOWFGS-SECBINFHSA-N 155.285 2.694 0 40 AFAB Nc1cc(F)c(Cl)c2cccnc12 98178871 IDZAORSUGTYRKI-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB CCc1ccc(C=O)n1[C@@H](C)CC 226022011 QYCJYTYCQBCGQX-VIFPVBQESA-N 179.263 2.834 0 40 AFAB CC(C)(C)c1noc2ccc(O)cc12 228938787 KRHKPXNERDNBQI-UHFFFAOYSA-N 191.230 2.831 0 40 AFAB CCc1cccc2ccc(C=O)nc12 1526681 PINCBNHEGPSKFB-UHFFFAOYSA-N 185.226 2.610 0 40 AFAB ClC1(Cl)[C@H]2CCC[C@H]21 1665049 HNNSUVSMKQVPCJ-SYDPRGILSA-N 151.036 2.590 0 40 AFAB CC(C)COc1cccc([C@@H](C)N)c1 22171718 FNBGJSZOOIKBJS-SNVBAGLBSA-N 193.290 2.741 0 40 AFAB C[C@@H]1Cc2c(Cl)cccc2C1=O 34484524 GWIBOQWKJXOKME-ZCFIWIBFSA-N 180.634 2.715 0 40 AFAB CC(=O)c1cccc(-c2ccccn2)c1 34484753 RTWQIDVMLFLOKT-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB COc1cccc2cccc(C=O)c12 36404565 YFLPAVAWVYNUBN-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB O=Cc1cccc2ccc(F)cc12 39393250 KVCGYEULFRLZTJ-UHFFFAOYSA-N 174.174 2.791 0 40 AFAB in-vitro Cc1ccc(-c2ccncc2)cc1N 40231653 OSCQHDWIGRRRNY-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB in-vitro [CH2-]/C=C/c1ccccc1 59447702 HBRBWFGQZXFDDU-QHHAFSJGSA-N 117.171 2.534 0 40 AFAB CCNCc1csc2c1CCCC2 85396378 STAXDPKQSDMZJI-UHFFFAOYSA-N 195.331 2.736 0 40 AFAB Cc1ccc(OCC(C)(C)C)cn1 144020872 TZEVTYVKRKQNEU-UHFFFAOYSA-N 179.263 2.815 0 40 AFAB OCc1c(F)ccc2sccc12 1083813021 STBOTQVOZQTACT-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB C=CC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1 1698700 ZMTBGVBNTHTBEC-VHSXEESVSA-N 196.290 2.930 0 40 AFAB O=C(CCc1ccccc1)C1CC1 2516355 QHGGLPZDDDVSFA-UHFFFAOYSA-N 174.243 2.598 0 40 AFAB CCCCCc1ccc(CN)cc1 2564999 QIEDWVJRICQSAL-UHFFFAOYSA-N 177.291 2.878 0 40 AFAB in-vitro CN1CCC[C@H]1c1cccnc1Cl 13798266 OEGZWGGGKAPRAN-VIFPVBQESA-N 196.681 2.502 0 40 AFAB CC(=O)c1ccc(OCC2CC2)cc1 19871611 PBJZLYDMYCQSHD-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB in-vitro O=Cc1ccccc1CC(F)(F)F 38416357 CEKKMSUOUICUDO-UHFFFAOYSA-N 188.148 2.604 0 40 AFAB CC[C@H](OC)c1ccc(C(C)=O)cc1 72219867 JMXFPYXCDLUBFN-LBPRGKRZSA-N 192.258 2.987 0 40 AFAB CC(C)n1cnc2c(Cl)nccc21 96311616 ZBAFDAOEAIMTLA-UHFFFAOYSA-N 195.653 2.666 0 40 AFAB C[C@H](O)Cc1cccc(C(C)(C)C)c1 96543466 SJZIHVSYVUBGCB-JTQLQIEISA-N 192.302 2.907 0 40 AFAB CC(C)c1ccc2c(c1)C(=O)[C@@H](C)O2 105738294 OLUVTZRYCADIKY-MRVPVSSYSA-N 190.242 2.774 0 40 AFAB CC1(C)OCC[C@@H]1[Si](C)(C)C 195354597 IRXASZBEXTYLRL-QMMMGPOBSA-N 172.344 2.894 0 40 AFAB COC(=O)Nc1cccc(SC)c1 1403864 BSRDCSJNEXOIGZ-UHFFFAOYSA-N 197.259 2.587 0 40 AFAB Cc1cc(C)c(O)c(C)c1C 1727345 WEJVHFVGNQBRGH-UHFFFAOYSA-N 150.221 2.626 0 40 AFAB CCN(CC)C(=O)[C@@H]1CCCC[C@@H]1C 1733498 FTBXTZIPJSJXQD-WDEREUQCSA-N 197.322 2.681 0 40 AFAB CCCC[C@H](O)[C@H](C)CCC 5226167 MBZNNOPVFZCHID-ZJUUUORDSA-N 158.285 2.974 0 40 AFAB Cc1ccc(Nc2ncccc2N)cc1 20317730 NRRYCBFHCDAHCV-UHFFFAOYSA-N 199.257 2.716 0 40 AFAB in-vitro CCCOc1cccc([C@@H](C)O)c1 35627765 AWUXRKYLJATVLB-SECBINFHSA-N 180.247 2.529 0 40 AFAB Cc1cnccc1N[C@@H](C)C(C)C 70046864 ITHHAZUHVCMNDZ-JTQLQIEISA-N 178.279 2.846 0 40 AFAB in-vitro Fc1ccc(OC(F)(F)F)c(F)c1 95215675 KWYSKALMBDXKKS-UHFFFAOYSA-N 198.090 2.863 0 40 AFAB Cc1ccc(-c2ccccc2)nc1N 306823520 UAWAGABURDITAY-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Fc1ccccc1CN1CCCCC1 4690414 NGZUDBRHFKCOQN-UHFFFAOYSA-N 193.265 2.812 0 40 AFAB C/C=C\CN(C)c1ccccc1 4830809 XNLGOZLAANBDMA-ARJAWSKDSA-N 161.248 2.699 0 40 AFAB CCCC[C@H](CC)[C@H](C)O 5225403 MMQDVLWWGWJSFS-IUCAKERBSA-N 144.258 2.584 0 40 AFAB CC[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 5715294 DWSJULWGCHKIGA-DCAQKATOSA-N 197.322 2.727 0 40 AFAB CSc1scc2c1C(=O)CCC2 20286810 HXBFYPGUFUUNLO-UHFFFAOYSA-N 198.312 2.989 0 40 AFAB Cc1cc(C)c2c(c1)C[C@H](C)C2=O 21989831 YACBQDSJEQTNRJ-VIFPVBQESA-N 174.243 2.678 0 40 AFAB N[C@@H]1C[C@@H]1c1cccc2ccccc12 37381544 QSBCZQISIPLNNT-CHWSQXEVSA-N 183.254 2.654 0 40 AFAB C[C@@H]1CC(CC(=O)O)C[C@@H](C)C1 82830344 SAPDLXARPDCUQI-YUMQZZPRSA-N 170.252 2.533 0 40 AFAB F[C@@H]1C2C[C@@H]3C[C@@H](C2)CC1(F)C3 104202891 ZFOWGCVSVBFAMK-CDXJPQDZSA-N 172.218 2.873 0 40 AFAB Oc1ccc(Cl)c(C(F)F)c1 238716672 NIOPSTKMOVSBME-UHFFFAOYSA-N 178.565 2.983 0 40 AFAB CC(C)CC[C@@H](C(=O)O)C(C)C 2037886 ZOINHQMIOAPOSQ-SECBINFHSA-N 172.268 2.779 0 40 AFAB COC(C)(C)CCC[C@@H](C)CCO 2545645 HAGATCKFXSBCCQ-SNVBAGLBSA-N 188.311 2.600 0 40 AFAB Cc1sc(-c2cccs2)nc1O 3116629 FZOJPSGILYRFTG-UHFFFAOYSA-N 197.284 2.886 0 40 AFAB CCC(=O)c1cccc(CC)c1 38251110 NCTISUYDJMSUEX-UHFFFAOYSA-N 162.232 2.842 0 40 AFAB Cc1ccc([C@@H](O)c2ccco2)s1 40242353 ANASUQKVKGFXJB-JTQLQIEISA-N 194.255 2.731 0 40 AFAB CN[C@@H]1CCCCCC[C@@H]1OC(C)C 62711995 FSUACZLXQIXPMZ-NEPJUHHUSA-N 199.338 2.722 0 40 AFAB SN1C=Cc2c(Cl)cccc2O1 71610724 PEDFXQSNUKBUMQ-UHFFFAOYSA-N 199.662 2.765 0 40 AFAB CC[C@H]1c2ccccc2N[C@@H]1C 74941176 YQTHBLHVUIPAEY-RKDXNWHRSA-N 161.248 2.994 0 40 AFAB CCc1ccc2c(c1)CCCC2=O 78224249 ARJDKNLLBFEQMO-UHFFFAOYSA-N 174.243 2.768 0 40 AFAB CC[C@@]1(C)OCC(C)(C)[C@H](C)O1 1667377 HIYVTLGVRBZEDM-WPRPVWTQSA-N 172.268 2.574 0 40 AFAB Cc1[nH]c(=S)n(CC(C)C)c1C 4205467 SKEGRXRYZCXTSK-UHFFFAOYSA-N 184.308 2.819 0 40 AFAB CC(C)[C@H](CC(=N)O)c1ccco1 5912692 YXPVSPSHYQFDQR-QMMMGPOBSA-N 181.235 2.945 0 40 AFAB biogenic Cc1ccc2cccc(S)c2n1 12462690 DUIAZPVQMPQZSK-UHFFFAOYSA-N 175.256 2.832 0 40 AFAB CC(=O)c1ccc(-c2ccncc2)cc1 31997463 LCQWVYDFAHJHLM-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB in-vitro COc1ccc2c(C=O)cccc2c1 39119984 RQSRLHYBIGCTIS-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB CC[C@H](O)Cc1ccc(C)c(C)c1 49669340 MVELTVCHNHIXRP-LBPRGKRZSA-N 178.275 2.617 0 40 AFAB CCc1ccccc1C1CCNCC1 62951097 CGOGQDJGHQWGGB-UHFFFAOYSA-N 189.302 2.716 0 40 AFAB C[C@H](N)[C@@H](C)c1ccccc1Cl 74284257 XRTIATLANYZUMB-SFYZADRCSA-N 183.682 2.791 0 40 AFAB O=C(Cc1cccnc1)c1ccccc1 1675462 DDEBMFBOWGAMAX-UHFFFAOYSA-N 197.237 2.507 0 40 AFAB BrC1=Cc2ccccc21 2569910 JQOFZAWKFBCSHK-UHFFFAOYSA-N 181.032 2.893 0 40 AFAB Cc1nc2cc3nc(C)oc3cc2o1 3194919 JMLQVIGRGVEXEC-UHFFFAOYSA-N 188.186 2.586 0 40 AFAB CCC[C@@H](N)c1ccc(OC)c(C)c1 36156858 ZYOJCCBUHPDHCL-LLVKDONJSA-N 193.290 2.804 0 40 AFAB CC[C@@H](O)c1cccc(F)c1C 95729385 AAVAMMGNKYZHOG-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB in-vitro CCOc1cc(C)c(S)c(C)c1 95731924 MWAKLTBVJJVLEO-UHFFFAOYSA-N 182.288 2.991 0 40 AFAB C[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C(=O)O)C2 225449532 FMKMKFNTVVWXLE-SOCHQFKDSA-N 182.263 2.533 0 40 AFAB Cc1ccccc1C(=O)C1CC1 2514262 TVMDTEZRTBZOQO-UHFFFAOYSA-N 160.216 2.588 0 40 AFAB O=Cc1c(Cl)[nH]c2ccc(F)cc12 3672888 NNEDERDZTHSBAG-UHFFFAOYSA-N 197.596 2.773 0 40 AFAB in-vitro CCCNc1ccc(OCC)cc1 19902388 GMAIHKHIESPMCL-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB CCCCOC(=O)[C@H]1CC=CCC1 33506375 QEMXXENZTVUGPT-JTQLQIEISA-N 182.263 2.686 0 40 AFAB CC[C@@H](Cc1ccc(C)s1)C(=O)O 62711330 UGJIPIAKLGBYIE-QMMMGPOBSA-N 198.287 2.710 0 40 AFAB CC(=O)c1ccc(O)c(C(C)(C)C)c1 71452283 GWWMYURDYQZZSD-UHFFFAOYSA-N 192.258 2.892 0 40 AFAB CC(C)(C)Sc1ccc(C=O)cn1 72225735 XYTCJAAXPNFNDM-UHFFFAOYSA-N 195.287 2.785 0 40 AFAB Cc1ccc([C@@](C)(O)C(C)C)cc1F 86336377 CIBXIPKGPZQCMW-LBPRGKRZSA-N 196.265 2.998 0 40 AFAB CC(=O)SCc1ccccc1C 91353398 FLBONPHPHFFWSE-UHFFFAOYSA-N 180.272 2.775 0 40 AFAB Cc1c(C(=O)O)ccc2sccc12 107462745 PTCDWRWOZOGXQT-UHFFFAOYSA-N 192.239 2.908 0 40 AFAB c1ncc2ccc(C3CC3)cc2n1 1250033171 VEWZWMKXZFAFPM-UHFFFAOYSA-N 170.215 2.507 0 40 AFAB O=Cc1ccc(-c2cccs2)[nH]1 966681 KXJJSRMUFORMAT-UHFFFAOYSA-N 177.228 2.556 0 40 AFAB OC(c1cccs1)c1cccs1 1672637 ZPSAYQUFPNWRMA-UHFFFAOYSA-N 196.296 2.891 0 40 AFAB CCC[n+]1ccc2ccccc2c1 2517102 NODRFQNUEKRXRF-UHFFFAOYSA-N 172.251 2.537 0 40 AFAB CCc1ccc2[nH]c(C)c(C=O)c2c1 4384336 HYWQWDIYEYKJSH-UHFFFAOYSA-N 187.242 2.851 0 40 AFAB Cc1cccc2c1OC(C)(C)C[C@H]2N 36720534 NKIUYQISCYKRFH-SNVBAGLBSA-N 191.274 2.556 0 40 AFAB Cc1cc(C)c(S)cc1C 72232181 JSYBJWAZPHAASJ-UHFFFAOYSA-N 152.262 2.901 0 40 AFAB O=N/C(=C1\C=CC=CN1)c1ccccc1 100795963 WBSIGZZXFQOEJK-VAWYXSNFSA-N 198.225 2.795 0 40 AFAB in-vitro CCOCc1ccc(COCC)cc1 2166444 FYFNKGINBOBCKR-UHFFFAOYSA-N 194.274 2.760 0 40 AFAB CC[C@@H](O)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658967 KRNBCGJRVQDZBV-YTWAJWBKSA-N 182.307 2.830 0 40 AFAB Clc1cccc([C@H]2CCCNC2)c1 20417627 DQIABPVPOGBDGH-JTQLQIEISA-N 195.693 2.807 0 40 AFAB CC(C)C1CCC(CC(=O)O)CC1 54557049 UGIFYERZXYAHAS-UHFFFAOYSA-N 184.279 2.924 0 40 AFAB CC(C)N1CCC[C@@H]1c1ccoc1 72221598 WPWBBIHZDYMXGH-LLVKDONJSA-N 179.263 2.825 0 40 AFAB CCc1ccccc1[C@H](O)CC 82677919 MRGYAJPDYSGVSJ-LLVKDONJSA-N 164.248 2.692 0 40 AFAB CCC[C@@H](C)Nc1cccnc1C 85711987 XBTGQKCMYYSDKU-SECBINFHSA-N 178.279 2.991 0 40 AFAB CCCCCC1([C@H](C)N)CC1 96509235 KSIIEHRWCOWFGS-VIFPVBQESA-N 155.285 2.694 0 40 AFAB C1=C[C@H]2CC[C@H]1CN2Cc1ccccc1 100013036 XIJKPWGJZNKVHS-KBPBESRZSA-N 199.297 2.837 0 40 AFAB CC(C)c1cc(CO)ccc1Cl 224705649 AGUIOQFGUQUCCJ-UHFFFAOYSA-N 184.666 2.956 0 40 AFAB Cc1nc(COC2CCCC2)cs1 1206449400 WNICUVAPXTXJFT-UHFFFAOYSA-N 197.303 2.911 0 40 AFAB Cc1c2c(c(N)c3c1CCC3)CCC2 2088617617 JARIUGIVDZQWBW-UHFFFAOYSA-N 187.286 2.555 0 40 AFAB CCCCC(=O)N1[C@H](C)CC[C@H]1C 1733464 TWFWYOZYUAOZBA-NXEZZACHSA-N 183.295 2.576 0 40 AFAB CC(=O)c1ccc(OC(C)C)cc1F 2512283 BONIEVGIZDNAQY-UHFFFAOYSA-N 196.221 2.816 0 40 AFAB CCCc1sc(C(=O)O)cc1CC 2650683 QIFYZRSSOKPILW-UHFFFAOYSA-N 198.287 2.961 0 40 AFAB in-vitro COc1ccc([C@H](C)NC2CC2)cc1 22143943 PXHJTFNYOXIMSN-VIFPVBQESA-N 191.274 2.508 0 40 AFAB C=C/C=C/c1ccc(OC)cc1 38973098 SGFQGRGSWIYUMD-SNAWJCMRSA-N 160.216 2.894 0 40 AFAB Cc1cc(OC(C)C)cc(C)c1N 71456920 BEJOYKHTBKOSGB-UHFFFAOYSA-N 179.263 2.673 0 40 AFAB CCCC1=N[C@H](CC)Cc2[nH]ccc21 223708403 NHCQZVMRLVDIDB-SECBINFHSA-N 190.290 2.939 0 40 AFAB C[C@@]12C=CCC[C@H]1CC(=O)CC2 1657051 AZIVURUBLCCCKL-ONGXEEELSA-N 164.248 2.712 0 40 AFAB NNc1ccc2c(c1)Cc1ccccc1-2 2546169 FCFWORUSQVGEPD-UHFFFAOYSA-N 196.253 2.543 0 40 AFAB CC(=O)[C@@H]1C[C@H](C(C)(C)C)CCC1=O 31319825 JKKVIIBTROLMFL-ZJUUUORDSA-N 196.290 2.607 0 40 AFAB O[C@H]1CCC[C@@H]1c1cc(F)cc(F)c1 34585843 DGESKOFFHXRBTQ-MNOVXSKESA-N 198.212 2.593 0 40 AFAB C=COc1cccc(C)c1 37633575 ZBUCIAUZAGKZOS-UHFFFAOYSA-N 134.178 2.517 0 40 AFAB C[C@@H]1Nc2ccccc2S[C@@H]1C 72314259 RFRWCQZPTDJSPQ-JGVFFNPUSA-N 179.288 2.981 0 40 AFAB in-vitro CC(C)CSc1ccccc1CO 84728526 JKRRESIQWIBVHB-UHFFFAOYSA-N 196.315 2.927 0 40 AFAB Cc1cc(F)cc(C(=O)C2CC2)c1 86692966 AHAPJQQCXTWSSP-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB Cc1ccc([C@@H](C)O)cc1Cl 95729030 YZTNSCMGPCPNBG-SSDOTTSWSA-N 170.639 2.702 0 40 AFAB CCOC(=O)c1sc(C)cc1C 117820432 XTHMRMWROXKFCZ-UHFFFAOYSA-N 184.260 2.542 0 40 AFAB c1ccc(N2N=N[C@@H]3CCC[C@@H]32)cc1 1711759 OEZUMGJJZUYOPZ-MNOVXSKESA-N 187.246 2.795 0 40 AFAB C/C=C/C=C/C(=O)Nc1ccccc1 20028308 CTUGPZWRPKLTPL-XPQLPGEHSA-N 187.242 2.757 0 40 AFAB CC(C)[C@@H](N)c1cccc(Cl)c1 35572055 QSNJTSCLCFQIJO-SNVBAGLBSA-N 183.682 2.996 0 40 AFAB COc1ccc(C(=O)C(C)C)c(F)c1 37409271 BWPPWJKAKYCADA-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB CC(C)CSC[C@@H]1CCCCN1 43495322 IKXGWRSPBXVWFP-JTQLQIEISA-N 187.352 2.518 0 40 AFAB CCCSc1ccc(OC)c(N)c1 85395102 LOGGCBQOELQRGL-UHFFFAOYSA-N 197.303 2.780 0 40 AFAB CC1(C)[C@H]2CC[C@@]1(C)C(=N)C2 100746442 KCIBGEFMLVXSJL-XVKPBYJWSA-N 151.253 2.852 0 40 AFAB CC/C=C(/C)C(C)C 2041685 PRTXQHCLTIKAAJ-VURMDHGXSA-N 112.216 2.999 0 40 AFAB CCOc1ccc(C(=O)C(C)C)cc1 9237756 POGPSKUWSGOZRN-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB Cc1cccc(C2(N)CCCC2)c1 33487147 OTMXRYLRBCDAMN-UHFFFAOYSA-N 175.275 2.723 0 40 AFAB in-vitro C[C@@H](O)Cc1ccc2ccccc2c1 34310639 YVOGOZKBNGQERR-SNVBAGLBSA-N 186.254 2.763 0 40 AFAB CCC[C@H](O)c1ccc(OC)c(F)c1 36157140 WHYACCCZSTVOTE-JTQLQIEISA-N 198.237 2.668 0 40 AFAB Cc1ccc(O)c(C(=O)C(C)(C)C)c1 41205872 ODDOCVWPBYFJSE-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB CC(C)C1=CC=CC1 45331799 MWQKURVBJZAOSC-UHFFFAOYSA-N 108.184 2.529 0 40 AFAB COC(=O)C[C@@H]1CC[C@H](C)C1(C)C 72207050 ABQFWSBMJYQFBP-IUCAKERBSA-N 184.279 2.622 0 40 AFAB Cc1cc(SC(C)(C)C)cnc1N 72222054 LJWIDQCHZJYOJR-UHFFFAOYSA-N 196.319 2.863 0 40 AFAB Cc1c(Cl)nc(N)c2ccccc12 85385233 AVBRSCQLRZGKBU-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB OC[C@H]1CC[C@H]1Sc1ccccc1 196024776 ZRBNJKPLWOMSFM-MWLCHTKSSA-N 194.299 2.550 0 40 AFAB COC(=O)C12CCCC(CC1)CC2 223297092 NNKGBZISGGFOGW-UHFFFAOYSA-N 182.263 2.520 0 40 AFAB CC1=C[C@@H](C)C2(COCOC2)[C@@H](C)C1 518812 JYDWOSCGQPCWRO-MNOVXSKESA-N 196.290 2.599 0 40 AFAB biogenic Cc1cccc(-n2cc[nH]c2=S)c1 3407167 GJDRJIVMFXHPFP-UHFFFAOYSA-N 190.271 2.843 0 40 AFAB COc1ccccc1[C@H](C)NC1CC1 21957407 WRGOQOLXFHISBO-VIFPVBQESA-N 191.274 2.508 0 40 AFAB CC/C=C\CC(OCC)OCC 25669307 IOBHVJHSBREPFR-FPLPWBNLSA-N 172.268 2.742 0 40 AFAB Cc1c(N)cccc1OC1CCCC1 35283186 KBMNYLKZJZHITK-UHFFFAOYSA-N 191.274 2.899 0 40 AFAB in-vitro CCOc1ccc2nccc(C)c2c1 39090298 DHEWXSFEYYRAOQ-UHFFFAOYSA-N 187.242 2.942 0 40 AFAB C[C@@H]1CNCc2ccc(Cl)cc21 39255906 JOJQDQBZQKZVNI-SSDOTTSWSA-N 181.666 2.547 0 40 AFAB C=COC1CC(C)(C)N(O)C(C)(C)C1 40434679 DFFGEOGRBCKSMA-UHFFFAOYSA-N 199.294 2.557 0 40 AFAB CCCCCN[C@@H]1CCCSC1 61570691 SPZMDEZHSCZNPA-SNVBAGLBSA-N 187.352 2.662 0 40 AFAB CCN(CC)c1cc(O)ccc1C 62702099 DBDSFGCFMKANAS-UHFFFAOYSA-N 179.263 2.547 0 40 AFAB CC1(C)CCC[C@H](CCN)C1 70684485 NUADKOQQMBGPFV-SECBINFHSA-N 155.285 2.552 0 40 AFAB CCCC(=O)c1ccc(F)c(F)c1 5501751 GROFFNSTIZPJQF-UHFFFAOYSA-N 184.185 2.948 0 40 AFAB CCC(=O)c1cc(OC)ccc1Cl 36181652 BITXODCLGQGRSW-UHFFFAOYSA-N 198.649 2.941 0 40 AFAB C=COC(C(F)(F)F)C(F)(F)F 59967616 GRULEURPIXAKBD-UHFFFAOYSA-N 194.074 2.640 0 40 AFAB CCC(=O)c1c[nH]c(=S)cc1C 72223781 PEIALIYSQDCMTA-UHFFFAOYSA-N 181.260 2.645 0 40 AFAB CCc1ccccc1[C@@H](O)CC 82677921 MRGYAJPDYSGVSJ-NSHDSACASA-N 164.248 2.692 0 40 AFAB CC[C@H]1Cc2cc(C(C)=O)ccc2O1 146985421 XLBLRLIFRIMESC-NSHDSACASA-N 190.242 2.603 0 40 AFAB in-vitro Oc1noc2ccc3ccccc3c12 1857794916 VJLLHPYCGYPFIU-UHFFFAOYSA-N 185.182 2.687 0 40 AFAB c1ccc(-c2nc3cccnc3o2)cc1 7448285 VCERSBIWGDRCGW-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB COc1ccc(C(=O)C2CC2)cc1C 11628495 LMKFTRCGBGYWQU-UHFFFAOYSA-N 190.242 2.596 0 40 AFAB in-vitro CCc1sc(=S)[nH]c1C 19800952 MSELWNLOOYKCBN-UHFFFAOYSA-N 159.279 2.677 0 40 AFAB CCCNc1ccc(Cl)cc1N 20381483 SBQPFRUZBQHVFW-UHFFFAOYSA-N 184.670 2.744 0 40 AFAB in-vitro COc1ccc(Cl)cc1C(C)(C)N 36157283 KCXOYONLPCYFJS-UHFFFAOYSA-N 199.681 2.542 0 40 AFAB CN[C@@H](C)CCc1cccc(C)c1 38001024 RKUNTIFFQFJCTJ-NSHDSACASA-N 177.291 2.536 0 40 AFAB CC(=O)c1ccc(Cl)cc1C 39209965 SGUZXTCPCSYLNY-UHFFFAOYSA-N 168.623 2.851 0 40 AFAB c1cncc(-c2cnc3[nH]ccc3c2)c1 66354440 JGBIBMXDDURRQW-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB CCCOc1ccccc1S 78274149 QWMLZTMIRVEOIY-UHFFFAOYSA-N 168.261 2.764 0 40 AFAB COc1cc(Cl)ccc1C(C)(C)N 82912263 XMHLRRLBUQSBLL-UHFFFAOYSA-N 199.681 2.542 0 40 AFAB Clc1cccc2c1NCC21CC1 96028800 BYMOKQDKWNZTSG-UHFFFAOYSA-N 179.650 2.797 0 40 AFAB c1cnc2c(c1)ncc1sccc12 334462 SGRUVITUAIIYGK-UHFFFAOYSA-N 186.239 2.845 0 40 AFAB CC1=C(C)[C@@H](C)CC1 2507844 YNEQKUWRFVQFPF-LURJTMIESA-N 110.200 2.753 0 40 AFAB C[C@@H](N)CCc1ccccc1Cl 4169259 JPYONMJJWKTSBP-MRVPVSSYSA-N 183.682 2.620 0 40 AFAB CC[C@H](O)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658966 KRNBCGJRVQDZBV-RCWTZXSCSA-N 182.307 2.830 0 40 AFAB CCCC[S@@](=O)Cc1ccccc1 4718905 YAHHDUKYDHLWIB-ZDUSSCGKSA-N 196.315 2.735 0 40 AFAB C[n+]1ccccc1/C=C\c1ccccc1 4963730 DPFSUMYBQCUYEJ-KHPPLWFESA-N 196.273 2.682 0 40 AFAB C/C=C\COc1ccc(OC)cc1 17355051 UWFCIRPRYOJCNU-ARJAWSKDSA-N 178.231 2.650 0 40 AFAB CC(=O)c1cc(F)ccc1OC(C)C 19871335 ROOHCFGBZAITQC-UHFFFAOYSA-N 196.221 2.816 0 40 AFAB Cc1ccc(N)c(OC(C)(C)C)c1 31980220 BNGQIOVFAZIUQW-UHFFFAOYSA-N 179.263 2.755 0 40 AFAB Cc1nc(Cl)cc(NCC(C)C)n1 34590096 XJJGVNQSZOQYCO-UHFFFAOYSA-N 199.685 2.506 0 40 AFAB CCC[C@@H](CN)c1cccs1 41168279 WYCHGKDXPNJODT-QMMMGPOBSA-N 169.293 2.591 0 40 AFAB CC(C)[C@@H](C)NC(=O)c1cccs1 60249688 JKTNXLNUXPXYDU-MRVPVSSYSA-N 197.303 2.522 0 40 AFAB CC(C)Oc1cccc(C(C)(C)O)c1 86336299 NTHJKLHMCKBQPK-UHFFFAOYSA-N 194.274 2.701 0 40 AFAB CC[C@H](C)n1cnc2ccc(N)cc21 205515854 RZPCQDNXOSCHMX-QMMMGPOBSA-N 189.262 2.590 0 40 AFAB CCOCCCC1CC(C)C1 242473361 FHNCNEHPCYNDHO-UHFFFAOYSA-N 156.269 2.849 0 40 AFAB CN[C@@H](C)c1nc(C(C)(C)C)cs1 3709626 PIAFADYVAOZLHS-ZETCQYMHSA-N 198.335 2.721 0 40 AFAB Nc1cccc(C2SCCS2)c1 6896286 ZXMKFWMYTKRSBV-UHFFFAOYSA-N 197.328 2.747 0 40 AFAB Cc1cc(Cl)c2cccc(N)c2n1 7278065 ZWJSOSXWPQJXFN-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CC(C)c1ccc2oc(N)nc2c1 20136398 PGWHHIUTOAJRHW-UHFFFAOYSA-N 176.219 2.533 0 40 AFAB CC[C@@H](C)Oc1ccc(CNC)cc1 34657441 DJRFORUWPNQAQF-SNVBAGLBSA-N 193.290 2.583 0 40 AFAB COc1ccc(Cl)cc1S 36533013 YNNXBGVXIHSTCN-UHFFFAOYSA-N 174.652 2.637 0 40 AFAB CC(=O)Cc1cc(F)cc(Cl)c1 43502045 LJXLOVAOPPCEFB-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB Cc1ccc(-c2ccccc2N)nc1 91362165 SBUWJWPXEXOFCQ-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB Clc1ccc2c(c1)N=CC2 100248578 SEJYCLUJIPPVGG-UHFFFAOYSA-N 151.596 2.598 0 40 AFAB Nc1c(F)cc(Cl)c(F)c1Cl 104513170 BDMKULGUBJTLBN-UHFFFAOYSA-N 197.999 2.854 0 40 AFAB Cc1ccc(Cl)c2cnncc12 392391 QBRDMLTZGHDDNS-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCCCN1C[C@H]2CCCC[C@H]2C1 1676223 FASTYWSDJVGAGL-TXEJJXNPSA-N 181.323 2.909 0 40 AFAB Fc1cc2[nH]ccc2c(F)c1F 2383987 IFMWWSIBNPNIKC-UHFFFAOYSA-N 171.121 2.585 0 40 AFAB O=C(c1ccc(F)c(F)c1)C1CC1 2514298 ONVXAUXWUIDYPG-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CC(=O)c1cc2ccccc2nc1C 8548456 OKDWGFQXJYJNIJ-UHFFFAOYSA-N 185.226 2.746 0 40 AFAB COc1ccccc1NC(C)C 19772168 WFQXGJMHCGBRQJ-UHFFFAOYSA-N 165.236 2.516 0 40 AFAB in-vitro CCN[C@H](CC)Cc1ccc(C)cc1 37468621 HIIBPRPOERTBOZ-CYBMUJFWSA-N 191.318 2.926 0 40 AFAB in-vitro C[C@H]1CCC[C@H](c2ccccc2)N1 39289574 JYJBTYOECUQNLE-CMPLNLGQSA-N 175.275 2.890 0 40 AFAB CCc1ccc(C(=O)O)cc1CC 59556820 FIUWNZQAIGJKSK-UHFFFAOYSA-N 178.231 2.510 0 40 AFAB in-vitro Cc1cc2cc(S)ccc2[nH]1 71251129 WTQLYNNEJMBFBA-UHFFFAOYSA-N 163.245 2.765 0 40 AFAB CC(C)[C@@]12CC[C@@H](C1)C(C)(C)[C@@H]2O 575422737 ITOUZXRLBXCOGE-JBLDHEPKSA-N 182.307 2.830 0 40 AFAB CCSc1cnnc2ccccc12 1691136 CBUPAFBDIINJIS-UHFFFAOYSA-N 190.271 2.742 0 40 AFAB CC(=O)Nc1ccc(C2CC2)cc1 4770864 RRLNUWRVTRDWIX-UHFFFAOYSA-N 175.231 2.522 0 40 AFAB C[C@@H]1CNCCc2ccc(Cl)cc21 22011749 XTTZERNUQAFMOF-MRVPVSSYSA-N 195.693 2.589 0 40 AFAB in-vitro CCOc1cc(C)ccc1C(=O)CC 30769132 LUAVOQJYKCMIRR-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB C[C@H](N)CCc1cccc(Cl)c1 37479285 OPIMXQMPZNNZPA-QMMMGPOBSA-N 183.682 2.620 0 40 AFAB Cc1c(C=O)ccc2ccccc12 37631495 UZUIHIHIXOLGDL-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CC1=C(CC(=O)O)C(C)(C)CCC1 44199133 CCIVDDLKQSQGEZ-UHFFFAOYSA-N 182.263 2.988 0 40 AFAB C1C[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 49588672 LPSXSORODABQKT-JXUBOQSCSA-N 136.238 2.833 0 40 AFAB c1ccc(CCC2=NCCC2)cc1 65748411 LMOCCHAUIOQNBB-UHFFFAOYSA-N 173.259 2.854 0 40 AFAB in-vitro OCc1cc2cc(Cl)ccc2o1 71261372 SJJHGEDUVMVBOA-UHFFFAOYSA-N 182.606 2.579 0 40 AFAB Cc1sc(-c2ccccc2)nc1N 75404498 UQIAOVKWMZYMQM-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Clc1cncc2sccc12 82401205 TZJPQRUHOWOSFF-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB Oc1cccc2c(Cl)nccc12 95628652 CXTMRJPMLZECQJ-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB NC1=CSc2cc(Cl)ccc2N1 100501569 WHAHAGAQEYOAQB-UHFFFAOYSA-N 198.678 2.615 0 40 AFAB CC[C@@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2 101616815 UOBRJMBHSZYYBM-VPOLOUISSA-N 167.296 2.563 0 40 AFAB CC(C)=C1OC(=O)c2ccccc21 1670014 UYTQKTLMMLDERF-UHFFFAOYSA-N 174.199 2.608 0 40 AFAB Cc1cccc2cnccc12 4208878 QHRZMGDJNNDMGZ-UHFFFAOYSA-N 143.189 2.543 0 40 AFAB C[C@H](N)CC(C)(C)c1ccc(F)cc1 11631344 WEJFOBMXDDEWNI-VIFPVBQESA-N 195.281 2.841 0 40 AFAB CCCC[C@H](/C=C\C(=O)O)CC 17146953 RTSYTZNKRVDRRT-UFGYOYAJSA-N 170.252 2.844 0 40 AFAB C=Cc1ccc(C(=O)C(F)F)cc1 39054986 SSZGNINRZBIWJR-UHFFFAOYSA-N 182.169 2.777 0 40 AFAB CCc1cc(C=O)n(CC(C)C)c1 78404973 AIRHEBTUGIMKBK-UHFFFAOYSA-N 179.263 2.519 0 40 AFAB Cc1ccc(C(F)F)s1 168125134 TWBFLYICHMWUBW-UHFFFAOYSA-N 148.177 2.994 0 40 AFAB CC(C)(F)c1ccc(Cl)nc1 252497545 QKCCRDGVRNFTIG-UHFFFAOYSA-N 173.618 2.940 0 40 AFAB Cc1ccc2nccc(C)c2c1 1095797 JTLZWQVUPZYROB-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB CCOC(C)(OCC)c1ccccc1 1577201 BWZAUXRKSMJLMH-UHFFFAOYSA-N 194.274 2.932 0 40 AFAB Cc1ccc(C2O[C@H](C)[C@@H](C)O2)cc1 1628419 ALJAKUSUYIRDGN-NXEZZACHSA-N 192.258 2.817 0 40 AFAB CC1(C)[C@@H]2CCC(=O)[C@@]1(C)CC2 3846311 JUWBNICPWDCJKK-LDYMZIIASA-N 166.264 2.792 0 40 AFAB CCCCNCc1ccc(F)cc1F 19906913 LZTNOHUQFIXMEI-UHFFFAOYSA-N 199.244 2.855 0 40 AFAB CCOCCCN[C@@H]1CCC[C@@H](C)C1 19962831 AOYSOGYUEVGEOI-VXGBXAGGSA-N 199.338 2.581 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 34973136 SABKZARPZLHYPY-GHMZBOCLSA-N 178.206 2.518 0 40 AFAB C[C@H](N(C)C(=O)C1CCC1)C(C)(C)C 40068480 UMKKEOFVTXOFIJ-VIFPVBQESA-N 197.322 2.680 0 40 AFAB Cc1[nH]c2c(Cl)cccc2c1C=O 40165670 RWGLFHTTZBZNMZ-UHFFFAOYSA-N 193.633 2.942 0 40 AFAB in-vitro CC(C)c1ccc(NCCCO)cc1 41571796 OXROEDGSRNKTDG-UHFFFAOYSA-N 193.290 2.604 0 40 AFAB O[C@@H]1CCC[C@H]1CCc1ccccc1 53751782 TVRAPNCDYRTYRL-QWHCGFSZSA-N 190.286 2.780 0 40 AFAB CC1(C)CNCc2cccc(Cl)c21 57489814 IKYVCXNUDIRVOS-UHFFFAOYSA-N 195.693 2.721 0 40 AFAB Cc1c(Cl)cccc1[C@H](C)N 82529192 HORZVKDMPQFKRP-ZETCQYMHSA-N 169.655 2.668 0 40 AFAB CCC12C[C@@H]3C[C@H](CC(N)(C3)C1)C2 100084073 OVQNSGBYKOJYBK-JYBOHDQNSA-N 179.307 2.694 0 40 AFAB CC(C)CC[C@H]1CCCC[C@H]1O 1243564 BUZQSNSPVVCNMW-GHMZBOCLSA-N 170.296 2.974 0 40 AFAB CCC(=O)c1ccc(F)c(C)c1 11631523 HUIGNDMRVDTFEB-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB CC[C@H](C)Oc1ccc(O)cc1 34174376 ODJNFFWBHMBEMA-QMMMGPOBSA-N 166.220 2.570 0 40 AFAB O=C(O)c1cc2cccc(Cl)c2o1 37034694 RWLLNFLRPKWFIF-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB CCCOc1ccc([C@@H](C)O)cc1C 39321403 FVDOJSSGHSRCKJ-SNVBAGLBSA-N 194.274 2.837 0 40 AFAB CSCCC(=O)c1cccc(F)c1 69984393 GKLHEGDSWBMXTN-UHFFFAOYSA-N 198.262 2.762 0 40 AFAB CC(C)(C)CNC(=O)C1CCCCC1 82279884 RGEBKJVFHBZERL-UHFFFAOYSA-N 197.322 2.729 0 40 AFAB CC[C@@H](O)c1cccc(Cl)c1F 82815895 HMHURBVMAYTKBB-MRVPVSSYSA-N 188.629 2.923 0 40 AFAB in-vitro CC(=O)[C@H]1[C@H]2CC[C@H](C2)C1(C)C 2170876 NGTMQRCBACIUES-AEJSXWLSSA-N 166.264 2.648 0 40 AFAB O=Cc1ccc(Oc2ccccc2)o1 2518229 UKZZWIDZLLWLIL-UHFFFAOYSA-N 188.182 2.884 0 40 AFAB in-vitro CCc1ccc(O)c(-c2ccno2)c1 2574001 BKRLVMRPFAOJRE-UHFFFAOYSA-N 189.214 2.610 0 40 AFAB C[C@H]1C[C@H]1c1ccc(CNC2CC2)o1 22216450 HNYUESMNEYITJE-GZMMTYOYSA-N 191.274 2.655 0 40 AFAB in-vitro COc1ccccc1C(=O)CC(C)C 32008551 JUJCYKQQXBWBMD-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB C/C=C\C[C@@H](C)CC 72099267 VIHUHUGDEZCPDK-HORMHSFOSA-N 112.216 2.999 0 40 AFAB Oc1cc2occc2cc1Cl 72219757 PKLGJESGGTWQQW-UHFFFAOYSA-N 168.579 2.792 0 40 AFAB CCCN[C@H](C)c1ccn(CC)c1 78405929 PCAGJNCZQHDHDS-SNVBAGLBSA-N 180.295 2.569 0 40 AFAB C[C@@H](O)C1(c2ccc(Cl)cc2)CC1 84360679 WSSHPVGMYIDWKP-MRVPVSSYSA-N 196.677 2.752 0 40 AFAB Cc1cccc(CC(C)(C)O)c1C 95729159 HCLBNHFVFCUDLZ-UHFFFAOYSA-N 178.275 2.617 0 40 AFAB CO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100614489 ZRHVOKYSOWTPIG-NGZCFLSTSA-N 168.280 2.848 0 40 AFAB CCCCn1cccc1[C@@H]1CCCN1 225307540 HKQZMOUSVXSHIR-NSHDSACASA-N 192.306 2.713 0 40 AFAB CCCN1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825733 APZWDDCYNSTPGO-VHSXEESVSA-N 192.306 2.732 0 40 AFAB CC[C@H](C)n1nccc1COC(C)C 408716055 IKJVVIVQKHIFMT-JTQLQIEISA-N 196.294 2.779 0 40 AFAB O[C@H]1C[C@@H]2CCCc3cccc1c32 1667719 YTTQJGXLFBPAKM-ONGXEEELSA-N 174.243 2.544 0 40 AFAB C/C=C\c1ccc(OC)cc1 12358735 RUVINXPYWBROJD-ARJAWSKDSA-N 148.205 2.728 0 40 AFAB endogenous,in-man CC[C@H](C)[C@H](C)NCc1ccco1 20084081 XQEGZTXLSXXLCF-UWVGGRQHSA-N 181.279 2.804 0 40 AFAB C[C@@H](NC1CC1)c1ccc(F)cc1 22150865 NJOWFYKNUVBXGE-MRVPVSSYSA-N 179.238 2.639 0 40 AFAB CCNc1ccc(N2CCCC2)cc1 35036709 SROUXCPAAKMUTO-UHFFFAOYSA-N 190.290 2.719 0 40 AFAB C[C@@H](NC=O)c1ccc2ccccc2c1 38534582 UAKUACVJZBWEFO-SNVBAGLBSA-N 199.253 2.647 0 40 AFAB NC1(c2ccc(F)cc2F)CCCC1 55238299 OYAZOLKGTMSJIF-UHFFFAOYSA-N 197.228 2.693 0 40 AFAB CC1(C)Cc2ccc(Cl)cc2[C@H]1O 59715144 NVRPZCMFLHAHFB-SNVBAGLBSA-N 196.677 2.956 0 40 AFAB CCO[C@](F)(C(F)F)C(F)(F)F 71617246 VXHQEVWYYPYALS-SCSAIBSYSA-N 196.090 2.516 0 40 AFAB CC[C@@H](O)c1cccc(OC(C)C)c1 82675504 TXJLASFASFFGQB-GFCCVEGCSA-N 194.274 2.917 0 40 AFAB CC(C)[C@@H](O)CSc1ccccc1 83501470 JYKAAQDFSNKNJE-NSHDSACASA-N 196.315 2.796 0 40 AFAB in-vitro Fc1nc(C(F)(F)F)ccc1Cl 85400384 HNZQFODKWGWJPF-UHFFFAOYSA-N 199.534 2.893 0 40 AFAB Cc1cc(N)cc(C(F)(F)F)c1F 91252185 HNXLESNHAMSHBA-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB Cc1nc(N)cc2cc(Cl)ccc12 199564333 FVSQTOZSJGWJBZ-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CC[C@H](C)OCc1ccn(C(C)C)n1 408715212 GDNBDNLNCJIJNU-JTQLQIEISA-N 196.294 2.779 0 40 AFAB CC(=O)O[C@H]1C=C(C)c2ccccc21 3848309 BQGWGDLBEGWCHT-LBPRGKRZSA-N 188.226 2.708 0 40 AFAB Cc1nc(=S)c2ccsc2[nH]1 4284365 PLYMNKYLJFBOQJ-UHFFFAOYSA-N 182.273 2.662 0 40 AFAB CC(C)C[C@@H](N)c1ccc(F)cc1 19414367 KQXMFKQKVIPXIM-LLVKDONJSA-N 181.254 2.872 0 40 AFAB C[C@@H](N)[C@H]1C[C@@H]1c1cccc(Cl)c1 20594516 RBMUGDYILSYZJC-AVPPRXQKSA-N 195.693 2.791 0 40 AFAB Cc1ccc(Cc2ccccn2)cc1N 83951163 RWVKDRAOUCTQLZ-UHFFFAOYSA-N 198.269 2.563 0 40 AFAB in-vitro Cc1cc(C2([C@@H](C)O)CC2)ccc1F 84355632 UTKJMCNCMMAROB-SECBINFHSA-N 194.249 2.547 0 40 AFAB CC(C)Oc1cccc(OC(C)C)n1 90411185 JQYBCXNBIFYFBE-UHFFFAOYSA-N 195.262 2.656 0 40 AFAB C[C@H]1C(C)(C)[C@H]2CC[C@@]1(C(=O)O)C2 108359239 FMKMKFNTVVWXLE-DKCNOQQISA-N 182.263 2.533 0 40 AFAB CCC[C@@H]1N[C@@H](CC)Cc2[nH]ccc21 223713624 SIILOGZEUWWECR-ONGXEEELSA-N 192.306 2.780 0 40 AFAB CCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 238850502 BXSOLIKATCOOBM-RXGFPQBGSA-N 193.334 2.811 0 40 AFAB O[C@H](c1cccnc1Cl)C1CCC1 242723141 YEEKBTKREVAFSN-VIFPVBQESA-N 197.665 2.569 0 40 AFAB C=COCC(C)(C)C(F)(F)F 1083809175 SRFWJWLKOUUSQY-UHFFFAOYSA-N 168.158 2.735 0 40 AFAB CC(C)(C)[C@@H]1COc2ccccc2N1 169156 NAGHJJKXKIKNES-NSHDSACASA-N 191.274 2.906 0 40 AFAB CCSCc1cccc(N)c1 19869879 ZOAHDURNYFWGSG-UHFFFAOYSA-N 167.277 2.522 0 40 AFAB in-vitro O=C1CCCOc2c(Cl)cccc21 36926602 SZQUVULWIGCGSM-UHFFFAOYSA-N 196.633 2.695 0 40 AFAB C[C@@]1(c2ccccc2Cl)C[C@H]1CN 54588194 XCUQIMVMGDBDQB-GZMMTYOYSA-N 195.693 2.576 0 40 AFAB CCCCc1cc(Cl)on1 87724014 ONNHBFQYQWEEFA-UHFFFAOYSA-N 159.616 2.671 0 40 AFAB CC(C)Oc1cc(Cl)ccn1 91366055 SYMWKRNJBIFQND-UHFFFAOYSA-N 171.627 2.522 0 40 AFAB in-vitro CCCCCC[n+]1cccc(C)c1 114096442 XOYLEVUBUOACOA-UHFFFAOYSA-N 178.299 2.863 0 40 AFAB CCCCCNc1cn(CC)nc1C 256050093 CQGSXPQZTONBLX-UHFFFAOYSA-N 195.310 2.814 0 40 AFAB CC(=O)c1sc(C)cc1C 157960 FMKRVVWJCNTZMK-UHFFFAOYSA-N 154.234 2.568 0 40 AFAB CCS[C@H](C)CC 2389868 JFNGZXUPUVUYST-ZCFIWIBFSA-N 118.245 2.538 0 40 AFAB C[C@H]1CC2(CCCCN2)C[C@@H]1C 4499430 GSOHFNIOHIYKON-UWVGGRQHSA-N 167.296 2.565 0 40 AFAB CCNc1ccccc1CC 19772368 LHTGBZMVHWJBQB-UHFFFAOYSA-N 149.237 2.681 0 40 AFAB Cc1ccc(C(=O)c2ccncc2)cc1 22121760 BCMJOPYGJGOYJH-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB NC[C@H]1CCCc2ccc(Cl)cc21 41207225 YKHDSPKECPKABG-SECBINFHSA-N 195.693 2.719 0 40 AFAB Cc1nc(-c2ccccc2)ccc1C=O 71256444 LCYUYEKOPIPOMN-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB CC(C)c1ccc2[nH]c(=O)sc2c1 73638400 RGRDADMSEGSULY-UHFFFAOYSA-N 193.271 2.713 0 40 AFAB FC(F)(F)c1cc2ccccn2c1 77011781 SBULMMIZURQLIJ-UHFFFAOYSA-N 185.148 2.958 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](CCN)C2 216350616 JUNMDSUJASOKCQ-JFGNBEQYSA-N 181.323 2.798 0 40 AFAB C[C@H]1CC[C@H]1CNc1cccnc1 256052815 OUKZCGFBHHGXPQ-UWVGGRQHSA-N 176.263 2.540 0 40 AFAB C[C@@H]1CCCCN1CC(C)(C)C 1585359 LJSAUTVFLKRYFD-SNVBAGLBSA-N 169.312 2.907 0 40 AFAB CCC[C@@H](C)C(=O)Nc1nccs1 4613776 XJGWFWWSYYFTAK-SSDOTTSWSA-N 198.291 2.518 0 40 AFAB CC[C@@H](C)Oc1ccc([C@H](C)N)cc1 20217285 QUNLZXAFJPPLDS-ZJUUUORDSA-N 193.290 2.884 0 40 AFAB CCC[C@H](C)CCC(=O)OCC 34449159 NYSADWJQUICPEE-VIFPVBQESA-N 172.268 2.766 0 40 AFAB C=CC(=O)Nc1ccc(Cl)cc1C 36334255 IVMVLZJGGUGJKJ-UHFFFAOYSA-N 195.649 2.773 0 40 AFAB CCC(=O)OC=C(CC)CC 36437748 RVZZYIXWSKDHFQ-UHFFFAOYSA-N 156.225 2.644 0 40 AFAB COC[C@@H](C)N[C@@H](C)C1CCCCC1 37196206 MTMXGLPEIIYRKJ-MNOVXSKESA-N 199.338 2.580 0 40 AFAB CC(=O)CSc1ccccc1C 37666117 PIANHHJHCFFVSP-UHFFFAOYSA-N 180.272 2.676 0 40 AFAB Cc1ccc(Nc2ccccn2)c(C)n1 66348044 OKNRKMWDRQRCDI-UHFFFAOYSA-N 199.257 2.837 0 40 AFAB Fc1cccc(F)c1C1CC1 80210001 LWHVVVNNKHCQPB-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB CCCCOCc1ccnn1CCC 408716977 UGYODMSJQFAMNS-UHFFFAOYSA-N 196.294 2.610 0 40 AFAB CC(C)NC(=O)[C@H](C(C)C)C(C)(C)C 1599889 NUNZQFWGLCOXGW-JTQLQIEISA-N 199.338 2.829 0 40 AFAB Cc1ccc2c(c1)[nH]c(=S)n2C 5687793 NUQZVIXXDIASPQ-UHFFFAOYSA-N 178.260 2.544 0 40 AFAB C1=C[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 15022503 XIJKPWGJZNKVHS-UONOGXRCSA-N 199.297 2.837 0 40 AFAB CC[C@@H](C)CNCCc1cccs1 20091108 PBJBIXJGHSBHCY-SNVBAGLBSA-N 197.347 2.926 0 40 AFAB CC(C)Oc1ccc2c(c1)CCC2=O 39090375 NLUPNAKVXJFJDD-UHFFFAOYSA-N 190.242 2.603 0 40 AFAB CC1=CCCC[C@@H]1C 60122050 AXKAIBQIFBAAMK-QMMMGPOBSA-N 110.200 2.753 0 40 AFAB CCCc1ccc(C=O)n1C(C)C 226025978 VKPBAAJGDKBRIZ-UHFFFAOYSA-N 179.263 2.834 0 40 AFAB CC[C@H](C)n1ccc(COC(C)C)n1 408715536 VQNZCYVTSNRZRF-JTQLQIEISA-N 196.294 2.779 0 40 AFAB CC[C@H](C)Oc1cccc(C(=O)O)c1 523145 IAQNJTPPIHLAJV-QMMMGPOBSA-N 194.230 2.562 0 40 AFAB in-vitro Fc1ccccc1C[C@@H]1CCCCN1 3734700 QGJFWZGDKAGKDM-NSHDSACASA-N 193.265 2.510 0 40 AFAB CNc1cccc2cccc(NC)c12 5141032 XVOAHPOEMCETJM-UHFFFAOYSA-N 186.258 2.923 0 40 AFAB CC(=O)OCCCCCC(C)C 5758420 DICUPLXUNISGAQ-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB C[C@H]1CCCCN1c1ccccc1N 8702419 OJEQLKXEYHRRDW-JTQLQIEISA-N 190.290 2.648 0 40 AFAB in-vitro CCc1ccc2c(c1)C(=O)C[C@@H](C)O2 35741264 JZDGUMYVXKOJDO-MRVPVSSYSA-N 190.242 2.603 0 40 AFAB CC(C)CCC[C@@H]1CCCCN1 39291288 OVXGRFZPXYVMEZ-NSHDSACASA-N 169.312 2.955 0 40 AFAB CCc1ccc(/C=C/[C@@H](C)NC)cc1 70452920 ZGXSLFCBPISJTB-MVIFTORASA-N 189.302 2.870 0 40 AFAB CC1(C)CNc2c(F)cccc21 71484959 OVIBARJZPQQAGJ-UHFFFAOYSA-N 165.211 2.529 0 40 AFAB CN1CCCC[C@@H]1c1ccsc1 72221688 XMXUTRFIASPLDO-SNVBAGLBSA-N 181.304 2.905 0 40 AFAB CCOc1ccc2scnc2c1 82046626 GWKNDCJHRNOQAR-UHFFFAOYSA-N 179.244 2.695 0 40 AFAB c1ccc2c(c1)ncn2C1CCC1 168202193 WYADRUMVXSIRHW-UHFFFAOYSA-N 172.231 2.761 0 40 AFAB Cc1ccc([Si](C)(C)C)cc1F 195756239 HVLNEPZCGKNYTC-UHFFFAOYSA-N 182.314 2.679 0 40 AFAB CC(C)C[C@@H]1CC[C@@H]2C[C@@H]2C1=O 218806486 GJILVNXKPNVFRZ-UTLUCORTSA-N 166.264 2.648 0 40 AFAB CN[C@H](C)Cc1cccc2ccoc12 299817318 UTBBEUXDYAEVKL-SECBINFHSA-N 189.258 2.583 0 40 AFAB in-vitro CP(C)CCCP(C)C 2560608 GZDVNUHKYJNVNT-UHFFFAOYSA-N 164.169 2.860 0 40 AFAB Cc1ccc(-c2ccc[nH]2)cc1 5417003 PDICHLBXZGIZJW-UHFFFAOYSA-N 157.216 2.990 0 40 AFAB CC(C)OC(=O)/C=C\c1ccccc1 14652210 RGACABDFLVLVCT-HJWRWDBZSA-N 190.242 2.651 0 40 AFAB endogenous,in-man Cc1ccccc1CNC(C)(C)C 16362668 XOESZVXQYPGYFT-UHFFFAOYSA-N 177.291 2.883 0 40 AFAB CCCN[C@@H]1CCCC[C@@H]1C 19435813 KZEUCUMBPHGUIX-VHSXEESVSA-N 155.285 2.565 0 40 AFAB O=C1CCC[C@@H]1CCc1ccccc1 34179975 KWUMHBBOKACBJV-GFCCVEGCSA-N 188.270 2.988 0 40 AFAB in-vitro CCN(CC)c1cc(C)c(N)c(C)c1 34355394 YTEPJDDAQWIJEP-UHFFFAOYSA-N 192.306 2.732 0 40 AFAB COC[C@H](C)N[C@@H](C)C1CCCCC1 37196205 MTMXGLPEIIYRKJ-QWRGUYRKSA-N 199.338 2.580 0 40 AFAB Cc1coc2ccc(F)cc12 38234631 LZVAHYZQDSUVNN-UHFFFAOYSA-N 150.152 2.880 0 40 AFAB Cc1csc2c(N)cccc12 39263866 SXRKWRFCPDCXRD-UHFFFAOYSA-N 163.245 2.792 0 40 AFAB Cc1ccc(OC(F)(F)F)cc1O 91252037 IBICZXOZBCKSKR-UHFFFAOYSA-N 192.136 2.599 0 40 AFAB Oc1cc(Cl)cc(F)c1Cl 212896101 HGTGMXAEWBWTKS-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB CCc1ccc(CO)n1[C@H](C)CC 226022042 OHCJCJQJDXOJBV-SECBINFHSA-N 181.279 2.514 0 40 AFAB CC(C)=CCC[C@H](C)[C@H](C)O 2132721 UWTUMIHLGMOBPC-UWVGGRQHSA-N 156.269 2.750 0 40 AFAB biogenic CC(C)(C)Sc1ccc(C=O)o1 4384456 GSVYOLJFAUYHIO-UHFFFAOYSA-N 184.260 2.983 0 40 AFAB N[C@H](c1cccs1)C1CCCC1 19841911 GPWCODZLSPGVCR-JTQLQIEISA-N 181.304 2.938 0 40 AFAB CC1(C)CN(Cc2ccccc2)C1 34078727 WPDLZIHBUNVNLF-UHFFFAOYSA-N 175.275 2.528 0 40 AFAB in-vitro CCCC(=O)c1cc(C)c(O)cc1C 88120879 FZAOSFFSHBBYCE-UHFFFAOYSA-N 192.258 2.992 0 40 AFAB CC1(C)[C@H]2C[C@H]1CC[C@H]2CC(=O)O 100507351 GEVYGCFPYCDBEW-YIZRAAEISA-N 182.263 2.533 0 40 AFAB CCN(CC)[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@]3(CC)C2 100926526 WSNIIOHKULYGRI-ZOLYEBIHSA-N 193.334 2.763 0 40 AFAB Cc1cccc(NC(=O)C2CCC2)c1 362642 FAZSASKSCDHQIE-UHFFFAOYSA-N 189.258 2.734 0 40 AFAB CC1(C)COC(c2ccccc2)OC1 1677938 VUJMMVJKRWURKX-UHFFFAOYSA-N 192.258 2.758 0 40 AFAB c1ccc2c(c1)cc1n2C[C@@H]2CN=N[C@@H]12 5594272 KRQCYIVMWCDSOT-JOYOIKCWSA-N 197.241 2.778 0 40 AFAB Clc1cc2c(cn1)CCCC2 67425299 ANGNQXZJVZVJMX-UHFFFAOYSA-N 167.639 2.614 0 40 AFAB Cc1nc(C(C)(C)C)ccc1C=O 82480738 CADDXAFTDOHBAT-UHFFFAOYSA-N 177.247 2.500 0 40 AFAB C[C@H](O)c1cccc(Cl)c1F 82815809 QTHNHXVMPXXQSP-YFKPBYRVSA-N 174.602 2.532 0 40 AFAB in-vitro C[C@@]12CC3CC(CN)(C1)C[C@@](C)(C3)C2 100017206 GPYYBGAAAREIRT-ZFQMDJOTSA-N 193.334 2.942 0 40 AFAB Cc1cccc(C(C)(C)C)n1 113063247 ROGDZYMBQCBLLX-UHFFFAOYSA-N 149.237 2.688 0 40 AFAB CCCC[C@@H](CC)[C@@H](O)CC(C)=O 1687115 KLFOGTXGKVUOOT-MNOVXSKESA-N 186.295 2.543 0 40 AFAB NC1(Cc2ccccc2)CCCC1 3621199 URKHBZBSRIUODL-UHFFFAOYSA-N 175.275 2.501 0 40 AFAB in-vitro Nc1cccc(SC(F)F)c1 15442446 QERJXWVRWIMFQE-UHFFFAOYSA-N 175.203 2.584 0 40 AFAB in-vitro CN[C@@H](C)c1ccc(C)cc1C 22145589 XTNFDYBRUMIEEW-JTQLQIEISA-N 163.264 2.584 0 40 AFAB in-vitro Cc1cc(C(F)(F)F)co1 26506528 JYUOZYKKKGDMKH-UHFFFAOYSA-N 150.099 2.607 0 40 AFAB CCc1ccc(CC(C)(C)O)cc1 49962263 MTUPKFOFZSTTPX-UHFFFAOYSA-N 178.275 2.562 0 40 AFAB Cc1[nH]c2c(c1C)C(=O)CC(C)(C)C2 55104141 PKIRFWIXLAQIBW-UHFFFAOYSA-N 191.274 2.787 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)[C@H](CC(=O)O)C2 59947056 CRCRWSPYNRCZFN-HOTUBEGUSA-N 196.290 2.924 0 40 AFAB Cc1cc(C)c2c(c1)C(=O)CCCN2 66339825 NHRMNGWYLGVOOQ-UHFFFAOYSA-N 189.258 2.692 0 40 AFAB Cc1ccc([C@@H]2CCCCCN2)o1 68576071 QGDVTEBOBGTUQK-JTQLQIEISA-N 179.263 2.793 0 40 AFAB in-vitro Clc1cccc(-c2ccon2)c1 81952326 XDAQASRSEXIITC-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB COc1cc(C(F)F)cc(Cl)n1 95093615 OGQWFFZVEULYMS-UHFFFAOYSA-N 193.580 2.681 0 40 AFAB CC(C)(CC(=O)O)Cc1ccccc1 1765721 GNOFKHUWYJOONC-UHFFFAOYSA-N 192.258 2.730 0 40 AFAB CC1=C[C@@H](C)[C@H](CN(C)C)[C@@H](C)C1 2272137 WNWZCRBTVSIPOX-WOPDTQHZSA-N 181.323 2.786 0 40 AFAB COc1ccccc1C(=O)C(C)(C)C 2514222 MAZUHAMDUYFWSV-UHFFFAOYSA-N 192.258 2.924 0 40 AFAB in-vitro Cc1cc(C)c(C)c(N)c1C 5330546 ZCZPJZYQBNOPLT-UHFFFAOYSA-N 149.237 2.502 0 40 AFAB O=C(O)C1CCC2(CCCC2)CC1 34189669 NOHIIJZANZJPGI-UHFFFAOYSA-N 182.263 2.822 0 40 AFAB Fc1cc(OC(F)F)cc(F)c1F 47203402 KIGITNVSRHTVII-UHFFFAOYSA-N 198.090 2.705 0 40 AFAB CCc1ccc([C@H]2C[C@@H]2CNC)cc1 54588325 LUGUNIIYYWWOQK-CHWSQXEVSA-N 189.302 2.572 0 40 AFAB CSCCC(=O)c1cccs1 69984232 UBBDNQJZHDGDOC-UHFFFAOYSA-N 186.301 2.684 0 40 AFAB Cc1cccc2c(O)cccc12 71477564 IFFNCYKOPFBODF-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB CCN1CCC[C@@H]1c1cnccc1C 72211389 SKPCHTWRDBMVAZ-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB ClC1(Cl)C[C@@H]2CC[C@@H]1C2 100074304 AVUURMDQMOTMIU-PHDIDXHHSA-N 165.063 2.980 0 40 AFAB CC(C)Cc1ccc(CO)n1C(C)C 226023091 ZUFFLQQINGJCMQ-UHFFFAOYSA-N 195.306 2.760 0 40 AFAB C[C@H](N)[C@@H]1C[C@H]1c1ccccc1Cl 242687511 UKRJLUKQGRFAPQ-HGNGGELXSA-N 195.693 2.791 0 40 AFAB Cc1cc2ncc(Cl)cc2cn1 1690143436 PYELDCCCXQEHKO-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CC1(C)CC[C@H]([C@@H]2CCCCC2=O)O1 526735 KJHYLOVDJJYXEH-MWLCHTKSSA-N 196.290 2.703 0 40 AFAB biogenic c1ccc(CCC[C@H]2CCCN2)cc1 3732320 NDXMZQWEQVHWOO-ZDUSSCGKSA-N 189.302 2.761 0 40 AFAB in-vitro N[C@@H]1CCCOc2c(Cl)cccc21 36926611 DYZOLKINGZEDSH-SECBINFHSA-N 197.665 2.512 0 40 AFAB in-vitro Cc1ccccc1-c1noc(Cl)n1 37926766 QOFOYZGPYPQKSX-UHFFFAOYSA-N 194.621 2.698 0 40 AFAB in-vitro CCCOc1ccc(S)cc1 39220717 CFOLCNMLPOAQBV-UHFFFAOYSA-N 168.261 2.764 0 40 AFAB N[C@@H]1CCC[C@H](c2ccc(F)cc2)C1 70637068 UYSCMAJCSNUILT-CMPLNLGQSA-N 193.265 2.811 0 40 AFAB FC(F)(F)C(F)(Cl)Cl 83309381 BAMUEXIPKSRTBS-UHFFFAOYSA-N 170.920 2.650 0 40 AFAB Fc1ccc2cc[nH]c2c1Cl 89209144 NWWMTPOETWQYKK-UHFFFAOYSA-N 169.586 2.960 0 40 AFAB CSc1cccc(C(C)(C)O)c1 95739219 KVEWIXGNIUEMJM-UHFFFAOYSA-N 182.288 2.636 0 40 AFAB c1ccc2c(N3CCCC3)ccnc2c1 139157825 KMHBJKGSMYLCDP-UHFFFAOYSA-N 198.269 2.835 0 40 AFAB C/C(=C/CO)[Si](C)(C)C(C)(C)C 953114172 OTTBBYCDHGYXED-CLFYSBASSA-N 186.371 2.973 0 40 AFAB CC(=O)N(C)c1cccc2ccccc12 1516301 QDSWHBAQCICCMU-UHFFFAOYSA-N 199.253 2.823 0 40 AFAB CC1(C)[C@H]2CC[C@H](CC(=O)O)[C@@H]1C2 1641177 GEVYGCFPYCDBEW-VGMNWLOBSA-N 182.263 2.533 0 40 AFAB CCCCC(=O)C(C)(C)C 5819865 ZLMHETMAEHQFHK-UHFFFAOYSA-N 142.242 2.792 0 40 AFAB CC(C)NCc1cccc(Cl)c1 5962954 QHMAGMOPVYVISF-UHFFFAOYSA-N 183.682 2.838 0 40 AFAB COc1cc2cccnc2cc1C 34579121 MAYLMLHLAFLKOX-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB in-vitro CC[C@H](C)C(=O)c1ccc(OC)cc1 36941992 VASTZFXIPBJXFK-VIFPVBQESA-N 192.258 2.924 0 40 AFAB Cc1cc(OC(F)F)ccc1F 47203283 KGQZFUZPAUWFMD-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB CCNc1noc2cc(C)cc(C)c12 72209029 GRQMLSTXTBBVLV-UHFFFAOYSA-N 190.246 2.876 0 40 AFAB NC[C@@H]1CCC[C@@H]1c1ccccc1 87939792 RNJAXIVPJQBLBF-NWDGAFQWSA-N 175.275 2.529 0 40 AFAB CCOc1ccc(Cl)nc1Cl 90413233 WGULPAIELXHVIG-UHFFFAOYSA-N 192.045 2.787 0 40 AFAB CCc1cccc(Cl)c1C=O 96300600 CYSFALQZJWJRIJ-UHFFFAOYSA-N 168.623 2.715 0 40 AFAB in-vitro CCC(=O)[C@H](C)C(=O)c1cccs1 108858062 TUXSVZDWZJKAPT-ZETCQYMHSA-N 196.271 2.546 0 40 AFAB CC[Si](CC)(CC)N(C)C 169902970 ZTAJIYKRQQZJJH-UHFFFAOYSA-N 159.349 2.553 0 40 AFAB CCCC(=O)OC[C@H]1C[C@@H]2C=C[C@H]1C2 1676800 GMMOMXGQRJDWIS-OUAUKWLOSA-N 194.274 2.542 0 40 AFAB CC/C(C)=C/C=C/C(C)(C)O 5447580 BOGURUDKGWMRHN-CDJQDVQCSA-N 154.253 2.670 0 40 AFAB O=Cc1ccccc1-c1ccccn1 20442961 FXPVWFBGUQUFEE-UHFFFAOYSA-N 183.210 2.561 0 40 AFAB Cc1cccc([C@](C)(O)C(C)C)c1 37415635 HKOSPNFILBMCRO-GFCCVEGCSA-N 178.275 2.859 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)[C@H](CCN)C2 72210460 JUNMDSUJASOKCQ-HOSYDEDBSA-N 181.323 2.798 0 40 AFAB CCN1CCc2cc(Cl)ccc2C1 74448679 JQRFIOGFPSRTDJ-UHFFFAOYSA-N 195.693 2.718 0 40 AFAB COc1ccc(C)c2c1NCC[C@H]2C 83982236 KZAQIWLGSXQLGG-SECBINFHSA-N 191.274 2.923 0 40 AFAB CC1(C)Cc2ccccc2C1 96327982 VAMWEVQXIHGFHY-UHFFFAOYSA-N 146.233 2.811 0 40 AFAB CC(C)(C)OC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 169618027 BZBMBZJUNPMEBD-OPRDCNLKSA-N 194.274 2.540 0 40 AFAB COc1cccc(F)c1C1CC1 1250032327 KVWLNHWGGMDMOC-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB O=C1CCC[C@@H]1c1ccccc1 1560275 NPELEPAOYMNNRW-SNVBAGLBSA-N 160.216 2.523 0 40 AFAB in-vitro CC(C)Nc1ccc(Cl)cc1N 2159627 JZZYUYHBBMUCEY-UHFFFAOYSA-N 184.670 2.743 0 40 AFAB in-vitro O=C(CCc1ccccc1)C1CCC1 2516356 RNUNGNSPAYQLSI-UHFFFAOYSA-N 188.270 2.988 0 40 AFAB c1ccc(NCC2CC2)cc1 19795711 UYFBSIJFMJLIAZ-UHFFFAOYSA-N 147.221 2.509 0 40 AFAB in-vitro CC(=O)[C@H]1C[C@H]1c1cccc(F)c1 34973138 SABKZARPZLHYPY-MNOVXSKESA-N 178.206 2.518 0 40 AFAB Cc1ccc(OCc2ccccc2)nc1 36532841 WSNVIUZAXLTSLK-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB in-vitro CC(C)CN1C[C@@H](C)C[C@H](C)C1 41363103 WXVCGKNYQHTBFW-QWRGUYRKSA-N 169.312 2.620 0 40 AFAB CN1CCCC[C@@H]1c1ccc(F)cc1 72221842 MGBGEVLDWNXAMN-GFCCVEGCSA-N 193.265 2.983 0 40 AFAB CNCc1cccc(C)c1OC(C)C 95094849 WFURTBDAWOSGDU-UHFFFAOYSA-N 193.290 2.502 0 40 AFAB CCCCCC[C@H]1CCC[C@@H]1NN 104556350 CBDYMWOOXPHFDK-QWRGUYRKSA-N 184.327 2.589 0 40 AFAB CN(C)c1cccc(-c2ccccn2)c1 164800432 LWDLQPHZMSWCLF-UHFFFAOYSA-N 198.269 2.815 0 40 AFAB Cc1cc(F)cc(C=O)c1Cl 307265452 DTNSWRNZUMBLMA-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB CC1(C)C[C@H]2CC[C@@]1(C)[C@@H](O)C2 575423262 LPMQAEGDGOKXDA-QXEWZRGKSA-N 168.280 2.584 0 40 AFAB CC(C)(C)OC(=O)C1CCCC1 34200402 WQNHTMOGCGLHIZ-UHFFFAOYSA-N 170.252 2.518 0 40 AFAB Cc1c([C@@H](C)O)oc2ccccc12 37180282 HHTGFYRSBJVIAW-MRVPVSSYSA-N 176.215 2.795 0 40 AFAB in-vitro O=C(O)CC[C@H]1CCc2ccccc21 39207198 UCKWJLDPHMBXEB-SNVBAGLBSA-N 190.242 2.581 0 40 AFAB CC1=C[C@H](C)C[C@@H](/C=C/C(=O)O)C1 44201217 WKCSFGCEXAIEPE-KVCPUQMLSA-N 180.247 2.620 0 40 AFAB C[C@H](NCC1CCC1)C(C)(C)C 72226610 VITSCNHCJDABSH-VIFPVBQESA-N 169.312 2.811 0 40 AFAB CC(C)CC1(CO)CCCCC1 85037561 XTLGAMGHIWTCAH-UHFFFAOYSA-N 170.296 2.975 0 40 AFAB Cc1ccc2c(N)cc(C)c(F)c2n1 85399644 XODOSKGRUMKYQF-UHFFFAOYSA-N 190.221 2.573 0 40 AFAB O=C(c1cccs1)C(F)(F)Cl 95917349 LNTWXRZPAPDHTK-UHFFFAOYSA-N 196.605 2.762 0 40 AFAB NCC12CC3C[C@H](CC[C@@H](C3)C1)C2 100748505 QGNRHBLFLYQRBO-JYBOHDQNSA-N 179.307 2.552 0 40 AFAB COc1ccc([Si](C)(C)C)c(C)c1 199088612 WPQVMODNUNQDLE-UHFFFAOYSA-N 194.350 2.549 0 40 AFAB C1CC2CCCC(C1)S2 1721992 PXIVTQKYHYIJES-UHFFFAOYSA-N 142.267 2.825 0 40 AFAB Cc1ccc([C@@H](C(=O)O)C2CC2)cc1 19726458 WBFXOVCUTNVXQE-LLVKDONJSA-N 190.242 2.573 0 40 AFAB c1ccc2c([C@H]3CCNC3)cccc2c1 26493216 KTMCVZGLGDBGJZ-LBPRGKRZSA-N 197.281 2.917 0 40 AFAB in-vivo CC[C@](C)(O)c1ccccc1C 37379249 ZPBBHDNXDCMKEO-NSHDSACASA-N 164.248 2.613 0 40 AFAB CCc1c(C)nc2ccccc2c1N 50868595 HWKKWPIMYWGJBS-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB in-vitro C[C@@](O)(c1ccc(F)c(F)c1)C1CC1 55236787 CKRXNZNIXKQZCL-NSHDSACASA-N 198.212 2.582 0 40 AFAB CC(C)CN[C@H](C)c1ccccc1N 95097485 GEBZLGBZGOKZDT-SNVBAGLBSA-N 192.306 2.575 0 40 AFAB CCc1ccc2nc(C)cc(N)c2c1 32099417 JOIAGNLOWNFMRY-UHFFFAOYSA-N 186.258 2.688 0 40 AFAB CCOc1cccc2c(C)ccnc12 72206425 VDYUHSAOAJZHOM-UHFFFAOYSA-N 187.242 2.942 0 40 AFAB CCC(=O)c1cnc(SC)cc1C 72223027 NTJOWVMCIUQQCR-UHFFFAOYSA-N 195.287 2.705 0 40 AFAB CC[C@@]1(C)C[C@H](N)c2ccccc2O1 82162657 GRSLNYGHBQAPEG-JQWIXIFHSA-N 191.274 2.638 0 40 AFAB Cc1cccc([C@@H](N)CCC(C)C)n1 82451515 AWVGQVJKGSXLSA-NSHDSACASA-N 192.306 2.826 0 40 AFAB CC(C)c1ccc(Cl)c(CO)c1 116174441 DNIGVXIPKZIKBI-UHFFFAOYSA-N 184.666 2.956 0 40 AFAB CCn1cc(C=O)c2ccc(C)cc21 141291419 QLPDHWIVTMQWNF-UHFFFAOYSA-N 187.242 2.782 0 40 AFAB CC(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 197556007 NZWIHEGJSLUPGT-DCAQKATOSA-N 167.296 2.563 0 40 AFAB CCN(C(=S)S)c1ccccc1 1666190 BDSYEKLSEKMQDH-UHFFFAOYSA-N 197.328 2.728 0 40 AFAB in-vitro CCC(=O)N[C@@H](CC)c1ccccc1 5337129 WOJZOOBUQTUMCT-NSHDSACASA-N 191.274 2.664 0 40 AFAB Clc1ccc(-c2ccncc2)cn1 8642582 AZESIBFJNSNUBT-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB in-vitro CC[C@H](C)NCc1cccc(C)c1 19881871 FXYQPIHNQMUXND-NSHDSACASA-N 177.291 2.883 0 40 AFAB CC[C@@H](C)n1c(C)cc(C(=O)O)c1C 22166480 FNNWAPHAILKZHZ-SSDOTTSWSA-N 195.262 2.774 0 40 AFAB Cc1ccc([C@@H]2CCC[C@@H]2N)cc1 60714080 RQLKKCBXVXGQSE-RYUDHWBXSA-N 175.275 2.590 0 40 AFAB in-vitro CSCCC(=O)c1ccc(C)cc1 70436990 BLEVNIHDOCGEGU-UHFFFAOYSA-N 194.299 2.931 0 40 AFAB Fc1cccc2onc(Cl)c12 72208993 OVWJVIDSGXOFSH-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB in-vitro F/C=C/c1ccccc1 78810649 KBKNKFIRGXQLDB-VOTSOKGWSA-N 122.142 2.627 0 40 AFAB CC(C)CC1(N)CCC(F)(F)CC1 83351133 KMUPKHJJOOASSS-UHFFFAOYSA-N 191.265 2.939 0 40 AFAB Cc1c(F)cccc1[C@@H]1C[C@@H]1[C@H](C)O 252515767 NFZOHHBTLCICDG-GDPRMGEGSA-N 194.249 2.618 0 40 AFAB CC[C@H](C)NCc1ccc(F)s1 256052242 MNHOCPGZRQSKMH-ZETCQYMHSA-N 187.283 2.775 0 40 AFAB O[C@@H]1CCCC[C@@H]1Cc1ccccc1 1640895 OXELMKYUIJQOJR-CHWSQXEVSA-N 190.286 2.780 0 40 AFAB CC[C@]1(c2ccccc2)OC[C@@H](C)O1 1652157 TXPYLLJXQFPFHZ-PWSUYJOCSA-N 192.258 2.685 0 40 AFAB CC[C@H](C)OC(=O)c1cccc(C)c1 2046606 PMXIMCBOCREIJN-JTQLQIEISA-N 192.258 2.950 0 40 AFAB CC(C)C[C@@H](N)CCc1ccccc1 2243587 CRTSWORLYAUHOJ-ZDUSSCGKSA-N 191.318 2.993 0 40 AFAB COc1ccc2sc(Cl)nc2c1 3866479 UUERHMFUYYXLRE-UHFFFAOYSA-N 199.662 2.958 0 40 AFAB in-vitro CN1CC=C(/C=C/c2ccco2)CC1 5557869 ZNADYNHDERNXRM-SNAWJCMRSA-N 189.258 2.555 0 40 AFAB C[C@@]12CC3CC(CO)(C1)C[C@](C)(C3)C2 12402581 RVWLWJAOIBEWAV-UNTZMWQOSA-N 194.318 2.975 0 40 AFAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1C(=O)O 17314227 MNVSUVYRIVXDBK-BBBLOLIVSA-N 184.279 2.779 0 40 AFAB CC(C)N[C@H](C)c1cccs1 19880566 IAQQGLXGAAJBNV-MRVPVSSYSA-N 169.293 2.807 0 40 AFAB Fc1ccc(-c2ccncc2)cc1 34580268 UKSMMLJBHPMSOV-UHFFFAOYSA-N 173.190 2.888 0 40 AFAB CCOc1cc(C)c(C(C)=O)c(C)c1 36199133 UJPUGSXNZQJEPM-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB C=Cc1ccc(NC(C)C)nc1 72225075 MUOCWJAHCGOHEO-UHFFFAOYSA-N 162.236 2.545 0 40 AFAB Cc1ccc(C)c2oc(C(=O)O)cc12 75579528 UJAADCSDVLSABZ-UHFFFAOYSA-N 190.198 2.748 0 40 AFAB CC(C)(C)[C@@H]1CCC[C@@H](N)CC1 82025294 JJRUOAOJNGXQNV-NXEZZACHSA-N 169.312 2.940 0 40 AFAB in-vitro Cc1cc(O)c2ncccc2c1C 85386027 QXDDLHPVGCURPP-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB Cc1cc(F)cc(C(=O)C(C)C)c1 86692963 VOJRVJZTKMSXRY-UHFFFAOYSA-N 180.222 2.973 0 40 AFAB Clc1cccc2c1NCCS2 91305494 WLUOLFPUFMMYIM-UHFFFAOYSA-N 185.679 2.858 0 40 AFAB CC[C@@H]1Cc2cc(C(C)=O)ccc2O1 146985234 XLBLRLIFRIMESC-LLVKDONJSA-N 190.242 2.603 0 40 AFAB in-vitro CCCOCc1ccnn1[C@@H](C)CC 408717138 WEEYXAKIHVLXHP-JTQLQIEISA-N 196.294 2.781 0 40 AFAB c1cc2sccc2c(N2CCC2)n1 1143400853 OAVUVZUMUVJBGP-UHFFFAOYSA-N 190.271 2.506 0 40 AFAB C[C@@]12CC3CC(CN)(C1)C[C@](C)(C3)C2 3624721 GPYYBGAAAREIRT-UNTZMWQOSA-N 193.334 2.942 0 40 AFAB CC1(C)CCc2ccccc2N1 21298578 YJVRDLFDNAGZBT-UHFFFAOYSA-N 161.248 2.823 0 40 AFAB in-vitro CC(C)c1ccnn1-c1ccccc1 26897202 VKOHVJXBOUSZSB-UHFFFAOYSA-N 186.258 2.996 0 40 AFAB CCc1ccc([C@@](C)(O)C2CC2)cc1 53296653 OBLSLWFVYHTAMD-CYBMUJFWSA-N 190.286 2.867 0 40 AFAB CC(=O)c1cc2ccc(F)cc2o1 82397984 NRKXIMUINREXIZ-UHFFFAOYSA-N 178.162 2.775 0 40 AFAB Cc1ccoc1C(F)(F)F 85388968 PWGOYFMOFCUHPI-UHFFFAOYSA-N 150.099 2.607 0 40 AFAB FC(F)c1c(Cl)ncnc1Cl 95093614 PKVJMACXCLXTKX-UHFFFAOYSA-N 198.987 2.721 0 40 AFAB [C-]#[N+]c1ccccc1OCC 95698126 IPWZUMUKKQECHA-UHFFFAOYSA-N 147.177 2.636 0 40 AFAB CC(C)CC(=O)OC1CCCC1 1584041 QZGYIHKLSTVLAU-UHFFFAOYSA-N 170.252 2.518 0 40 AFAB O=C1c2ccccc2-c2cc(O)ccc21 1687576 KLABHKQINQEQOG-UHFFFAOYSA-N 196.205 2.604 0 40 AFAB O[C@@]12CCCC[C@H]1c1ccccc12 3847729 RINGNMPHLXPJRL-NWDGAFQWSA-N 174.243 2.545 0 40 AFAB c1ccc([C@@H]2Cc3ccccc32)nc1 3848193 NTGZBDBSZZQCGJ-GFCCVEGCSA-N 181.238 2.770 0 40 AFAB C[C@H](NC1CC1)c1cccs1 22215221 NZOXXJHVENQDIA-ZETCQYMHSA-N 167.277 2.561 0 40 AFAB CCC(=O)N1CCC[C@@H]2CCCC[C@H]21 32819494 XFSQJLPTFQUVBE-WDEREUQCSA-N 195.306 2.578 0 40 AFAB CS[C@@](C)(CC(=O)C1CC1)C1CC1 40166283 MTDFCALFDCPYIZ-NSHDSACASA-N 198.331 2.887 0 40 AFAB CCC[C@@H](CCCNC(C)C)OC 85396427 AEMREHZGDJTTBV-NSHDSACASA-N 187.327 2.580 0 40 AFAB CC12CCC(CC1)[C@]2(C)CC(=O)O 85398452 LEBQSVIOOPGQLM-RFBVYIQQSA-N 182.263 2.678 0 40 AFAB Cc1nc2c(N)c(Cl)ccc2s1 85436315 YVPRZICWZISZCJ-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB in-vitro O=C(O[C@@H]1C=CCCC1)c1ccco1 98178717 IFFZWSYQXRUMGW-SECBINFHSA-N 192.214 2.545 0 40 AFAB CCCCCC[C@H](C)NC 2042499 QJJSEMYNBHHRDI-VIFPVBQESA-N 143.274 2.565 0 40 AFAB CSc1cc(-c2ccccc2)n[nH]1 5211232 GWFPTEIQBSEGIF-UHFFFAOYSA-N 190.271 2.799 0 40 AFAB Cc1nc2ccc(Cl)cc2n1C 13283551 PXHZAFCSTGGQSG-UHFFFAOYSA-N 180.638 2.535 0 40 AFAB c1csc(CCNC2CCCC2)c1 19948511 JZXCHEGAQZRKGP-UHFFFAOYSA-N 195.331 2.823 0 40 AFAB Cc1cnc(Cl)c2cc[nH]c12 43220696 FDDUNWBKKCPOCV-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CCC(CC)Oc1cccc(F)c1N 67800715 CLBLFUTYTUMTJM-UHFFFAOYSA-N 197.253 2.975 0 40 AFAB Fc1ccc2c(c1)[C@H]1C=C[C@@H]2C1 71785809 ABCQDMLSRHMYNP-SFYZADRCSA-N 160.191 2.966 0 40 AFAB C[C@H](N)[C@H](C)C1CCCCC1 72266690 YXLQIAOHRCHNEY-IUCAKERBSA-N 155.285 2.550 0 40 AFAB in-vitro Nc1ccc(F)cc1SC(F)F 85933368 FRHYKGZTLOZZSM-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB Cc1ccc(C=O)cc1OCC(C)C 95732330 XFMXWHORSMGLNL-UHFFFAOYSA-N 192.258 2.842 0 40 AFAB CCOc1c(C)cc([C@@H](C)O)cc1C 95739438 HRLUWVGTZFSBCD-SNVBAGLBSA-N 194.274 2.755 0 40 AFAB Cc1ccsc1C(F)F 220903264 UTIPVUIQDFEZID-UHFFFAOYSA-N 148.177 2.994 0 40 AFAB CCCN(CCC)C(=O)CC(C)C 1664945 CJKSQXGGJKJTNK-UHFFFAOYSA-N 185.311 2.681 0 40 AFAB CC(C)(C)OC(C)(C)C 2034122 AQEFLFZSWDEAIP-UHFFFAOYSA-N 130.231 2.600 0 40 AFAB in-vitro Cc1ccc2ncsc2c1 5619235 IVKILQAPNDCUNJ-UHFFFAOYSA-N 149.218 2.605 0 40 AFAB in-vitro CCOc1ccc(CNC(C)C)cc1 10435907 ZDLALHMIFXHJAP-UHFFFAOYSA-N 193.290 2.583 0 40 AFAB in-vitro Cc1ccccc1CN1CCCC1 14193454 CDJYXZCTNQNKCW-UHFFFAOYSA-N 175.275 2.591 0 40 AFAB Fc1ccc2nc(Cl)oc2c1F 14987871 CFIFJVIHMFCZDA-UHFFFAOYSA-N 189.548 2.759 0 40 AFAB OCc1cc2cc(F)ccc2s1 29753839 MLMIMHHVDSBESY-UHFFFAOYSA-N 182.219 2.533 0 40 AFAB CC1(C)CNc2ccccc2C1 34165021 GIMAFCCXNRALND-UHFFFAOYSA-N 161.248 2.681 0 40 AFAB in-vitro CN[C@@H]1CCCC[C@H]1c1ccccc1 37414298 MEBMVSVBSGKFAK-QWHCGFSZSA-N 189.302 2.932 0 40 AFAB CC(C)C(=O)c1ccccc1N(C)C 75854520 NBXFBHIZVOTXFD-UHFFFAOYSA-N 191.274 2.591 0 40 AFAB Cc1cc(F)c2nccc(C)c2c1 85399699 SEQULJLDBPLKPZ-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB C[C@@H]1[C@@H](C)[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 101036795 OVAPAGAIKISKIM-PQTSNVLCSA-N 160.260 2.877 0 40 AFAB Fc1ccccc1-c1ccc[nH]1 137839391 ZFKKLKZBDLEYLE-UHFFFAOYSA-N 161.179 2.821 0 40 AFAB CCC[C@H]1N[C@@H](CC)Cc2[nH]ccc21 223713673 SIILOGZEUWWECR-GXSJLCMTSA-N 192.306 2.780 0 40 AFAB Oc1ccc([C@H]2C=CCC2)cc1 1232085 UNOCLAHFRPOXJL-VIFPVBQESA-N 160.216 2.826 0 40 AFAB in-vitro CCCOC(=O)c1ccc(Cl)cc1 1599404 BLEFFSGNRQPNCA-UHFFFAOYSA-N 198.649 2.907 0 40 AFAB in-vitro CC[C@@H]1C[C@@H]2CC[C@H]1C2 3096509 DEMFSGPWYVAINM-YIZRAAEISA-N 124.227 2.833 0 40 AFAB CC(=O)[C@H](C)Oc1ccccc1Cl 3134302 KVASTVZDQGHEKI-QMMMGPOBSA-N 198.649 2.696 0 40 AFAB O=C(C1CCCC1)N1CCCCCC1 5382521 ULXSPRHPCJNHIN-UHFFFAOYSA-N 195.306 2.579 0 40 AFAB CCCC[C@H]1CCCCN1C(=O)OC 5554562 BICZVATYYGVEMG-JTQLQIEISA-N 199.294 2.798 0 40 AFAB Cc1[nH]c2c(C)ccc(C)c2c1C=O 6677775 NLJAFZBFDOYDNK-UHFFFAOYSA-N 187.242 2.906 0 40 AFAB CC(=O)C[C@@H](C)SCc1ccco1 33639585 IUNKNKANRUMCNL-SECBINFHSA-N 198.287 2.880 0 40 AFAB endogenous,in-man CC(=O)Cc1cc(Cl)ccc1F 43502050 ROHLGISRMQOEBQ-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB C/C=C\Cc1ccccc1 81174694 VUKHQPGJNTXTPY-IHWYPQMZSA-N 132.206 2.805 0 40 AFAB Oc1cccc2ccnc(Cl)c12 95628657 FWRDHJBPGUUWIG-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB c1ccc2c(c1)C1[C@H]3C4C5[C@H]1[C@@H]5C2[C@@H]43 101002460 YNJHEGQIMPXSPG-SJVZNBRFSA-N 180.250 2.619 0 40 AFAB FNNc1ccc(C(F)(F)F)cc1 141033570 UQVKMMWWOBSQNI-UHFFFAOYSA-N 194.131 2.506 0 40 AFAB O=C(Nc1ccccc1)OCC1CC1 1705270 AAOGCCZHJDWERK-UHFFFAOYSA-N 191.230 2.645 0 40 AFAB Cc1ccc([C@@H]2CCCN(C)O2)cc1 1726142 SZLYOURTTIGMRX-LBPRGKRZSA-N 191.274 2.693 0 40 AFAB C[C@H]1CCNc2ccccc2S1 3888613 ONDQDOJJBDXTPY-QMMMGPOBSA-N 179.288 2.983 0 40 AFAB in-vitro c1ccc(-c2nnc(C3CC3)o2)cc1 21004484 GUCBUYBEDJVRKQ-UHFFFAOYSA-N 186.214 2.614 0 40 AFAB CC(C)(C)[C@H]1CCCC[C@@H]1C(=O)O 32157482 FVPFFBYHXHQMCY-IUCAKERBSA-N 184.279 2.924 0 40 AFAB CCC[C@H](C)C(=O)c1ccccn1 43210463 TZSWDPXYMIGUQJ-VIFPVBQESA-N 177.247 2.701 0 40 AFAB COc1ccc(F)c(C(F)F)c1 47203497 SLYIEKPCSMKFDH-UHFFFAOYSA-N 176.137 2.772 0 40 AFAB COC[C@@H](C)Nc1cc(C)ccc1C 53172350 BFGXOQOCVDUPLO-LLVKDONJSA-N 193.290 2.750 0 40 AFAB CC(C)=CC(=O)NC1CCCCCC1 58246605 KAVCKTKFDKPYFE-UHFFFAOYSA-N 195.306 2.792 0 40 AFAB CC(=S)Nc1cccc(F)c1 64220148 CWJLSOFGSZTUGW-UHFFFAOYSA-N 169.224 2.585 0 40 AFAB CCc1ccc([C@@H]2CCCCN2)o1 68575320 PSUGMXOQESWPEZ-JTQLQIEISA-N 179.263 2.657 0 40 AFAB in-vitro C=Cc1ccc(NC(C)(C)C)nc1 72225841 KBXAXHFOIBHIOI-UHFFFAOYSA-N 176.263 2.935 0 40 AFAB CCC/C=C/C(F)(F)F 98210405 RDOOLLOGNZMZOZ-SNAWJCMRSA-N 138.132 2.905 0 40 AFAB O[C@H]1CCC[C@@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C1 100934271 MNXVGUCFLBZRQY-KVSVUVNWSA-N 194.318 2.974 0 40 AFAB CC(C)[C@@H]1O[C@@H](C)CC(C)(C)O1 5052113 CTWWMRDOMMKHMV-DTWKUNHWSA-N 172.268 2.573 0 40 AFAB CC(C)(C)c1c(C(C)(C)C)c1=O 5354984 NLSBZJJINHYWGM-UHFFFAOYSA-N 166.264 2.517 0 40 AFAB in-vitro CCCC1CCC(NC)CC1 20083796 BULVHXOJKBLEDC-UHFFFAOYSA-N 155.285 2.565 0 40 AFAB in-vitro CN[C@H](C)c1ccc(OC(C)C)cc1 22145416 SEQTUWLCLCHWPI-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB CCCCNCc1ccc(CCC)[nH]1 226020488 MGXHBMJAODNGHV-UHFFFAOYSA-N 194.322 2.857 0 40 AFAB Cc1ccc2cc(O)cnc2c1Cl 300881620 MWHXIPXGCGLMTD-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB C[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1 1566481 RIMYEEXPYOOFOS-OIBJUYFYSA-N 198.649 2.774 0 40 AFAB COP(=O)(OC)C1CCCCC1 2560482 OZOVYDFZXJIQPR-UHFFFAOYSA-N 192.195 2.805 0 40 AFAB CCCC[C@H](N)c1ccccc1 8700232 LQUVVWBTBOYJAU-NSHDSACASA-N 163.264 2.877 0 40 AFAB in-vitro CC[C@@H]1CNc2ccc(OC)cc2C1 11633247 JHVGCAOUYAULBS-VIFPVBQESA-N 191.274 2.689 0 40 AFAB CCC(CC)NCc1ccc(C)o1 19883784 CTFKWROUTDOPGL-UHFFFAOYSA-N 181.279 2.866 0 40 AFAB Sc1ccc2c(c1)CCCC2 20368939 HMSWNXYQGGMCCN-UHFFFAOYSA-N 164.273 2.854 0 40 AFAB in-vitro CCCCN(C)c1ccc(N)cc1F 34957393 QCKXTOYBYJRCFP-UHFFFAOYSA-N 196.269 2.644 0 40 AFAB COc1cc(C)c(Cl)c(C)c1C=O 42784120 ZIKUJKJGSYOYIN-UHFFFAOYSA-N 198.649 2.778 0 40 AFAB in-vitro CCC[C@H](CC)CC(=O)OCC 82025306 IZJZWBNWUOYBQI-VIFPVBQESA-N 172.268 2.766 0 40 AFAB Cc1ccc2ccc(C)c(F)c2n1 85399636 HVWNHWOLZOXSPJ-UHFFFAOYSA-N 175.206 2.991 0 40 AFAB C[C@H]1CCC=CN1C(=O)OC(C)(C)C 95634882 RDLOVGLKQIICMT-VIFPVBQESA-N 197.278 2.920 0 40 AFAB in-vitro CC[C@@H](O)Cc1ccccc1SC 96543531 KXHZYLUNUBCYLC-SNVBAGLBSA-N 196.315 2.722 0 40 AFAB C[C@@H](O[C@H]1CCOC1)c1ccccc1 1888857121 PYYKEKLHDMGRCV-PWSUYJOCSA-N 192.258 2.553 0 40 AFAB CN(C)c1ccccc1C(F)(F)F 2386523 KVDXCIFHIBKRGZ-UHFFFAOYSA-N 189.180 2.771 0 40 AFAB C[C@H]1CC[C@H](C(C)(C)C)[C@H](O)C1 4578231 OLSGPMSPGKZAEI-LPEHRKFASA-N 170.296 2.830 0 40 AFAB CC(C)(C)OC(=O)C1CCCCC1 36456081 WFYWVWNFVSGLFT-UHFFFAOYSA-N 184.279 2.908 0 40 AFAB CCC(O)(CC)c1cccc(F)c1 37462798 XUJCRTHHXLRLOJ-UHFFFAOYSA-N 182.238 2.833 0 40 AFAB O=C1c2ccccc2[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 39223927 YNXVRVCNNLPORR-DTVLGXAZSA-N 196.249 2.789 0 40 AFAB Cc1ccc([C@H](O)c2ccoc2)s1 40242350 SKNYDVJXAKUWPD-SNVBAGLBSA-N 194.255 2.731 0 40 AFAB C[C@H]1CCCC[C@@H]1NC1CCC1 44480101 QJDFRXZIRCETFA-ONGXEEELSA-N 167.296 2.707 0 40 AFAB COc1cc(F)ccc1C(=O)C(C)C 95739858 XXCCMPSJAISDMQ-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB C[C@H](NC1CC1)c1cccnc1Cl 95967078 JAKSRWFRRMQBPB-ZETCQYMHSA-N 196.681 2.548 0 40 AFAB O=C(C1CCCCC1)N1CCCCC1 11639132 XBILPYQIGZIQEK-UHFFFAOYSA-N 195.306 2.579 0 40 AFAB Clc1ccn2cc(Cl)nc2c1 14982625 MVPJHWXTBGICAY-UHFFFAOYSA-N 187.029 2.641 0 40 AFAB in-vitro Nc1scnc1-c1cccc(F)c1 50307952 DAFHSCAMQQXVBO-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB CSCCC(=O)c1ccccc1C 69984203 RMAXKBBAGKGLGD-UHFFFAOYSA-N 194.299 2.931 0 40 AFAB CCCCn1nccc1COCCC 408716846 RSDHOFWJHPRBCR-UHFFFAOYSA-N 196.294 2.610 0 40 AFAB CC1(C)[C@]2(Cl)CC[C@@]1(C)[C@@H](O)C2 4962616 DUHPAWBYUJBSES-HGNGGELXSA-N 188.698 2.555 0 40 AFAB C[C@@H]1CCOC2=C1CCCC2 4962618 UBUSSJKWRLWFOA-MRVPVSSYSA-N 152.237 2.871 0 40 AFAB N#[N+]c1cccc(Cl)c1 5785102 BXXPSNZVGJRRDF-UHFFFAOYSA-N 139.565 2.825 0 40 AFAB CC[C@H]1CCC[C@H]1C 8100911 BSKOLJVTLRLTHE-SFYZADRCSA-N 112.216 2.833 0 40 AFAB C=C=Cn1cc(C=O)c2ccccc21 9264233 NZZHNRXIMJLWRQ-UHFFFAOYSA-N 183.210 2.709 0 40 AFAB Oc1ccccc1[C@@H]1CCCS1 34292015 XBKUEXUFTWWRON-JTQLQIEISA-N 180.272 2.960 0 40 AFAB Cc1cccc2c(Cl)noc12 34449622 JJDNTIJMCMIVES-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB COc1cc(C=O)c2ccccc2c1 71256902 LAKCSRAJVSQBIR-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB Nc1c(Cl)ccc(Cl)c1S 73638408 JCQMNIPXMHUGBF-UHFFFAOYSA-N 194.086 2.864 0 40 AFAB CCC(CC)Oc1cccc(N)c1 83825300 CTVFZKRSQYSPRP-UHFFFAOYSA-N 179.263 2.836 0 40 AFAB COC(=O)c1ccc(Cl)c(C)c1C 202267238 WPWWNWHMDILYHD-UHFFFAOYSA-N 198.649 2.743 0 40 AFAB Nc1cccc(C2CC(F)(F)C2)c1 259899123 ZQTOCWSUSGROQA-UHFFFAOYSA-N 183.201 2.782 0 40 AFAB CCCC[C@H](CC)[C@H](C(C)=O)N(C)C 1693479 OAQOGWHPYWQUMY-RYUDHWBXSA-N 199.338 2.722 0 40 AFAB CC(C)(CCC(=O)O)c1ccccc1 11631047 VXBYMGKKKVYYCQ-UHFFFAOYSA-N 192.258 2.829 0 40 AFAB in-vitro CCCNc1ccc(OC)cc1OC 19903467 PKAXCMCIRFDMCK-UHFFFAOYSA-N 195.262 2.526 0 40 AFAB CCNCc1ccc(OC(C)C)cc1 34657795 SLHHNHXTTNGROL-UHFFFAOYSA-N 193.290 2.583 0 40 AFAB CC[C@@](C)(O)c1cc(C)cc(C)c1 37745896 NCOBSXOYEOCRJL-GFCCVEGCSA-N 178.275 2.921 0 40 AFAB Cc1ccc(C)c([C@H]2CCC[C@@H]2O)c1 53751808 RLHKAHKZOWOXIQ-YPMHNXCESA-N 190.286 2.932 0 40 AFAB O=C1OCCC[C@H]1C1CCCCCC1 68605918 ZYZTXSRLJXIRFP-NSHDSACASA-N 196.290 2.910 0 40 AFAB Fc1cccc2c1CCC=C2 71259682 WIOLIRIYQNIPLK-UHFFFAOYSA-N 148.180 2.785 0 40 AFAB C[C@@H]1CC[C@@H](C2CCCCC2)CN1 77269286 HDUZBSCEYSBRJD-ZYHUDNBSSA-N 181.323 2.955 0 40 AFAB CC(C)[C@H]1CCC(=O)C[C@H]1C 84685719 IBFKCSXNSLCITI-PSASIEDQSA-N 154.253 2.648 0 40 AFAB in-vitro CCC[C@H](O)c1cccc(F)c1C 95729227 YKTRAALAJPDGMI-NSHDSACASA-N 182.238 2.968 0 40 AFAB CCCOc1ccc(S)cc1F 95730553 DURLSSIAEKMZIG-UHFFFAOYSA-N 186.251 2.903 0 40 AFAB CSCc1cc(F)ccc1F 95740313 RUEYXUYJBVDSAW-UHFFFAOYSA-N 174.215 2.828 0 40 AFAB CC(=O)c1cc(Cl)cc(Cl)n1 95760863 WYUPLDCFHWUDIZ-UHFFFAOYSA-N 190.029 2.591 0 40 AFAB CC[C@@]1(C)C[C@H]1NC(=O)OC(C)(C)C 256050114 CSWKRFWIYLSNMU-KCJUWKMLSA-N 199.294 2.700 0 40 AFAB CC(C)(C)[N@@]1C[C@@H]1c1ccccc1 2049251872 MVWNEMYDQHKAFY-YPMHNXCESA-N 175.275 2.842 0 40 AFAB Cc1ccc(C)c(NC(=O)C2CC2)c1 362588 FCJJAGXKSOIBMB-UHFFFAOYSA-N 189.258 2.652 0 40 AFAB c1coc(COCc2ccco2)c1 1627247 YEQMNLGBLPBBNI-UHFFFAOYSA-N 178.187 2.589 0 40 AFAB endogenous,in-man C[C@]12C=CCC[C@@H]1CC(=O)CC2 1657050 AZIVURUBLCCCKL-MWLCHTKSSA-N 164.248 2.712 0 40 AFAB CC(C)[C@@H](CC(=N)O)c1ccco1 5911877 YXPVSPSHYQFDQR-MRVPVSSYSA-N 181.235 2.945 0 40 AFAB biogenic Cc1cc(F)ccc1NC(C)C 19961298 XVQHVNWXTDOLQR-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CC(C)[C@@H](C)NCc1cccs1 20139135 NNHMPMYRRSYAJM-SECBINFHSA-N 183.320 2.882 0 40 AFAB CSc1cc(C)c(N)c(C)c1 34278442 WDFWZGUOMCIPCI-UHFFFAOYSA-N 167.277 2.608 0 40 AFAB c1ccc(OCc2ccncc2)cc1 39234401 VYBZUXRVMWVTEB-UHFFFAOYSA-N 185.226 2.661 0 40 AFAB CC[C@@H](C)n1c(C)cc(CN)c1C 82635105 ORYCSESNKGDGDZ-MRVPVSSYSA-N 180.295 2.535 0 40 AFAB CSc1ccccc1CC(C)(C)O 95739037 OVYPJELQZBRKQR-UHFFFAOYSA-N 196.315 2.722 0 40 AFAB O[C@]1(c2ccccc2)C[C@@H]2CC[C@@H]1C2 104236863 UDDFVZBWCXTBMR-RTXFEEFZSA-N 188.270 2.694 0 40 AFAB NN[C@H]1CCCC[C@H]1C1CCCCC1 104537232 MCENMTOBWFFEIS-RYUDHWBXSA-N 196.338 2.589 0 40 AFAB CCCCC[C@@H]1[C@@H](C)CC[C@H]1O 150018119 AASLUBJZRBOXBK-HBNTYKKESA-N 170.296 2.974 0 40 AFAB CCc1cccc([Si](C)(C)C)c1 195766529 FELSTKDGTRMWFI-UHFFFAOYSA-N 178.351 2.794 0 40 AFAB Cc1c(Cl)ccc2nsnc12 500929 HZPAPCAIDLEWIE-UHFFFAOYSA-N 184.651 2.653 0 40 AFAB CCCCNC(=O)Oc1ccccc1 1717164 ICGNCPZDLALZBU-UHFFFAOYSA-N 193.246 2.575 0 40 AFAB CC(C)(C)[S@](=O)c1ccccc1 5354962 AZUKVBVKGMKZIL-LBPRGKRZSA-N 182.288 2.593 0 40 AFAB CC1S[C@@H](C)C[C@@H](C)S1 12403053 NCICHFDJBUTJRC-MEKDEQNOSA-N 162.323 2.980 0 40 AFAB CCCOc1ccc([C@@H](C)O)c(C)c1 39321427 ISUHJWVOCBCGLV-SNVBAGLBSA-N 194.274 2.837 0 40 AFAB CCC[C@@H](O)c1cc(F)cc(F)c1 41203408 PSSAJRQMWATMKE-SNVBAGLBSA-N 186.201 2.798 0 40 AFAB Cc1ccsc1[C@@H](O)c1ccoc1 42731122 FEBJEYKURHXEAX-VIFPVBQESA-N 194.255 2.731 0 40 AFAB Cc1nc2cccnc2c(C)c1C 60257743 ALHFUQNYZHMICC-UHFFFAOYSA-N 172.231 2.555 0 40 AFAB CC(C)CSc1ccc(CO)cc1 82616759 KQPTYDQTCMCDPM-UHFFFAOYSA-N 196.315 2.927 0 40 AFAB CO[C@H]1CCCC[C@H]1CCNC(C)C 85396292 KICFODGFWINIMH-RYUDHWBXSA-N 199.338 2.580 0 40 AFAB CCN(CC)[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@]3(CC)C2 100926529 WSNIIOHKULYGRI-CLPYTZEMSA-N 193.334 2.763 0 40 AFAB Nc1cc2c(c3c1CCCC3)CCC2 2113474311 WGXIIDOQEUBZIR-UHFFFAOYSA-N 187.286 2.636 0 40 AFAB CSc1ccc2ccccc2n1 321056 NINCMKJQHKDMPH-UHFFFAOYSA-N 175.256 2.957 0 40 AFAB C=CS[C@@H]1CCC=CO1 5377586 BUDWOLNOWHAADS-SSDOTTSWSA-N 142.223 2.513 0 40 AFAB CC(C)=C[C@@H]1CC(C)=CCO1 5457464 FRISMOQHTLZZRP-SNVBAGLBSA-N 152.237 2.688 0 40 AFAB endogenous,in-man NC[C@H](c1ccc(Cl)cc1)C1CC1 19726189 FFHOVLBOLZUYQE-NSHDSACASA-N 195.693 2.792 0 40 AFAB CC(C)N[C@@H](C)c1ccccc1F 19880574 DNJBOLBZSIJZOU-VIFPVBQESA-N 181.254 2.885 0 40 AFAB CCC[C@@H](O)Cc1cccc(F)c1 37465540 LLDYBXFODXZEPJ-LLVKDONJSA-N 182.238 2.529 0 40 AFAB CC(C)[C@H]1C[C@@H](O)c2ccccc21 82618530 UAUSFZLVYDLYSY-VXGBXAGGSA-N 176.259 2.863 0 40 AFAB O=C(O)c1sc(Cl)cc1Cl 84308370 DRFBPFKEXPWKSY-UHFFFAOYSA-N 197.042 2.753 0 40 AFAB in-vitro CC[C@@H](O)c1cc(C)c(OC)c(C)c1 95729336 HSXNEJLRZZCAAD-LLVKDONJSA-N 194.274 2.755 0 40 AFAB OC[C@H]1CC[C@@H]1Sc1ccccc1 196024789 ZRBNJKPLWOMSFM-KOLCDFICSA-N 194.299 2.550 0 40 AFAB C[C](N)c1cccc(C(F)(F)F)c1 1560403850 UHJKWBVSJBVZFP-UHFFFAOYSA-N 188.172 2.564 0 40 AFAB OCc1ccc(-c2ccccc2F)o1 569348 GRBAYIDPCJTCMH-UHFFFAOYSA-N 192.189 2.578 0 40 AFAB Fc1cccc(-n2cccc2)c1 1519681 MMILNBLSOHVLCJ-UHFFFAOYSA-N 161.179 2.616 0 40 AFAB CC(C)C1(C(C)C)O[C@@H](C)[C@@H](C)O1 17312444 BZZHCGUGRINZGA-AOOOYVTPSA-N 186.295 2.819 0 40 AFAB NCc1cc2cc(Cl)ccc2o1 20441718 WPKJHRYRWIDBAI-UHFFFAOYSA-N 181.622 2.545 0 40 AFAB N[C@H](c1ccccc1Cl)C1CC1 38078514 NCKICKFFBOGNQM-JTQLQIEISA-N 181.666 2.750 0 40 AFAB CC(=O)Nc1cc(C)c(C)c(C)c1 39212229 AYPHGQFINZMFCT-UHFFFAOYSA-N 177.247 2.570 0 40 AFAB Fc1cc(Cl)cc([C@@H]2CCCN2)c1 40442586 LFYUKIRTOWJMTO-JTQLQIEISA-N 199.656 2.904 0 40 AFAB CCCC(=O)[C@H]1C[C@H](CC)CCC1=O 43651599 QSWURCLHZPKNOK-NXEZZACHSA-N 196.290 2.751 0 40 AFAB CC[C@](C)(O)c1ccc(OC)cc1C 83696302 RPTZXBJKUKFCPV-LBPRGKRZSA-N 194.274 2.621 0 40 AFAB CC1CC(CNc2cccnc2)C1 85393842 HGJRKROYRYOQMC-UHFFFAOYSA-N 176.263 2.540 0 40 AFAB CCC[C@H](CCCNC(C)C)OC 85396430 AEMREHZGDJTTBV-LLVKDONJSA-N 187.327 2.580 0 40 AFAB CCc1c(O)ccc(F)c1Cl 91690035 DKURNKZMXNLSLP-UHFFFAOYSA-N 174.602 2.747 0 40 AFAB CCN1CCc2[nH]ccc2[C@@H]1C(C)C 223710219 QCGGDCVQQJPXCE-LBPRGKRZSA-N 192.306 2.590 0 40 AFAB CCC[C@](C)(O)[C@@H](C)CC 1680829 WCSZCJDKUMYJMA-IUCAKERBSA-N 144.258 2.584 0 40 AFAB CC[C@H](C)Oc1cccc(NC)c1 19737661 IZBXQFUTDVLWRK-VIFPVBQESA-N 179.263 2.906 0 40 AFAB in-vitro CC1(C)CCC[C@]12C=NCC2 31739260 MWCXITBJYNLUKW-JTQLQIEISA-N 151.253 2.657 0 40 AFAB CC[C@H](C)C(=O)c1cccc(OC)c1 82561293 SYAVPMQZYCIRFI-VIFPVBQESA-N 192.258 2.924 0 40 AFAB CCOc1c(C)cc([C@H](C)O)cc1C 95739439 HRLUWVGTZFSBCD-JTQLQIEISA-N 194.274 2.755 0 40 AFAB C[C@@H](CC1OCCO1)CC(C)(C)C 492500 AUTULYGUYGPRMN-VIFPVBQESA-N 186.295 2.822 0 40 AFAB Cc1ccc(C2(C)OCCCO2)cc1 1597702 SVHWGVTWTUENJY-UHFFFAOYSA-N 192.258 2.605 0 40 AFAB COC[C@@H](C)CC(=O)c1ccccc1 2045242 PLENJYMJMFDBMH-JTQLQIEISA-N 192.258 2.542 0 40 AFAB CCCC[C@@H](CC)C[C@@H](C)O 5225162 GVKBTEISGUWZEJ-NXEZZACHSA-N 158.285 2.974 0 40 AFAB Cc1ccc2cc3c(nc2c1)NCC3 11847795 KJLRTXCECCTMQF-UHFFFAOYSA-N 184.242 2.511 0 40 AFAB CC[C@H](C)Oc1ccccc1[C@H](C)N 20217290 KZORPINZZLFDLH-UWVGGRQHSA-N 193.290 2.884 0 40 AFAB CC(C)C[C@H](N)c1cccc(F)c1 37466113 MTZBSWZXWHGDDQ-NSHDSACASA-N 181.254 2.872 0 40 AFAB c1cc2cc3[nH]ccc3cc2[nH]1 39343386 KNJMIKULCHBVMB-UHFFFAOYSA-N 156.188 2.649 0 40 AFAB C[C@H](c1ccccc1)[C@@H]1CCCCN1 72208034 GLIKSOKQYXUSLR-YPMHNXCESA-N 189.302 2.932 0 40 AFAB CC(C)(CN)C1CCCCC1 83824745 FIMBUHZDDIODLB-UHFFFAOYSA-N 155.285 2.552 0 40 AFAB in-vitro CCCc1nccc2[nH]ccc12 223716663 GISSIIMXCODOLP-UHFFFAOYSA-N 160.220 2.515 0 40 AFAB CCCCNc1ccn(CCC)n1 256053977 UKRXEFYCRRZUNV-UHFFFAOYSA-N 181.283 2.505 0 40 AFAB CCOC(=O)C1C[C@H]2CCCC[C@@H]2C1 575422067 FKTALHRLUKHPQW-NXEZZACHSA-N 196.290 2.766 0 40 AFAB C[C@@H]1C[C@@](C)(C(=O)O)CCC1(C)C 345860 CTSCBJOZKTVHGO-KCJUWKMLSA-N 184.279 2.924 0 40 AFAB CC[C@@H](C)C(=O)Nc1ccc(C)cc1 365249 ITQJTLHPSXYISZ-SNVBAGLBSA-N 191.274 2.980 0 40 AFAB CCCC1=CCCC1 1758610 FLWGCAJANMGQBB-UHFFFAOYSA-N 110.200 2.897 0 40 AFAB Cc1ccc(Cl)s1 2382622 JSMMZMYGEVUURX-UHFFFAOYSA-N 132.615 2.710 0 40 AFAB in-vitro CCCc1cc(OC)cc(OC)c1 14680390 UHLXFCGEIFTPSB-UHFFFAOYSA-N 180.247 2.656 0 40 AFAB CC[C@@H](O)c1ccc(C)cc1C 36156214 CYQOCEDBJWGLAP-LLVKDONJSA-N 164.248 2.747 0 40 AFAB CC[C@H](C)Nc1cccc(Cl)n1 42783879 CLYXFGBWTVTEKK-ZETCQYMHSA-N 184.670 2.945 0 40 AFAB Oc1cccc(F)c1C(F)(F)F 66309487 LVLSEZMHBIUIHF-UHFFFAOYSA-N 180.100 2.550 0 40 AFAB Cc1cc(O)ccc1NCC1CC1 70621781 LFOCCCOQPVPGAC-UHFFFAOYSA-N 177.247 2.523 0 40 AFAB C1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 100024028 LPSXSORODABQKT-XKNYDFJKSA-N 136.238 2.833 0 40 AFAB in-vitro C[C@@H]1OC(c2ccccc2)O[C@H]1C 1693647 KELZBYQXUNVXEU-IUCAKERBSA-N 178.231 2.509 0 40 AFAB O=c1scc(-c2ccccc2)s1 4666690 SROUGKLAXYFLFQ-UHFFFAOYSA-N 194.280 2.837 0 40 AFAB C[C@]1(c2ccccc2)OCCS1 5732625 IGPBFEYOHBVXTP-JTQLQIEISA-N 180.272 2.623 0 40 AFAB O=C1CC[C@H](c2ccc(F)cc2)C1 32007081 UKFKGEOPZKWZEU-VIFPVBQESA-N 178.206 2.662 0 40 AFAB in-vitro C[C@H]1N(C)c2ccccc2C1(C)C 32199239 YNMGRZLDRLHRTN-SECBINFHSA-N 175.275 2.803 0 40 AFAB N[C@@H]1CCC[C@H](c2cccc(F)c2)C1 70637212 WJVADLHLVYWKBZ-CMPLNLGQSA-N 193.265 2.811 0 40 AFAB Oc1ccc2cc(F)ccc2c1 98179773 FFTKHYLSWWAPGC-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB CCOCCSc1ccccc1 1704970 NNMYRIQJNYKPLN-UHFFFAOYSA-N 182.288 2.815 0 40 AFAB Cc1c(C)c(C)c(CCO)c(C)c1C 4557324 KISBBLYGYMSWPF-UHFFFAOYSA-N 192.302 2.764 0 40 AFAB Cc1cc2c(cc1C)C(=O)CCCO2 5744354 GTEWXKXDPKAORN-UHFFFAOYSA-N 190.242 2.659 0 40 AFAB in-vitro CC[C@H](C)NC(C)(C)C(C)C 17498894 OIFXKQQPEJXDBP-VIFPVBQESA-N 157.301 2.809 0 40 AFAB Cc1cccc(C(C)C)c1C(=O)O 40571440 WONVHNWCIYFHPU-UHFFFAOYSA-N 178.231 2.817 0 40 AFAB O[C@@H]1CCC[C@H]1c1ccccc1Cl 53751830 HSRWXLKBFCBATF-GXSJLCMTSA-N 196.677 2.968 0 40 AFAB Oc1ccc(C2CCC2)cc1 72193143 XMXPDEJQBGESQI-UHFFFAOYSA-N 148.205 2.660 0 40 AFAB in-vitro Clc1ccc(Oc2cn[nH]c2)cc1 95095552 QCCITPNNSCLQIT-UHFFFAOYSA-N 194.621 2.855 0 40 AFAB CCN(CC)Cc1ccccc1OC 135762192 LLMDKIGVNLFLOM-UHFFFAOYSA-N 193.290 2.537 0 40 AFAB CC(C)(C)CCCNC1CSC1 379319030 OBBYKUCUDXSTCG-UHFFFAOYSA-N 187.352 2.518 0 40 AFAB C[C@@H]1CCCCN1c1ccccc1N 2538737 OJEQLKXEYHRRDW-SNVBAGLBSA-N 190.290 2.648 0 40 AFAB in-vitro CCn1cccc1-c1ccco1 5719490 WIXMMXXJTYKHBR-UHFFFAOYSA-N 161.204 2.768 0 40 AFAB CC[C@H](C)NCc1cccs1 5907951 UPNAXMIPDHAVNJ-QMMMGPOBSA-N 169.293 2.636 0 40 AFAB NC1(c2ccc(F)cc2)CCCC1 11885828 DBSPGNRTDZEXGR-UHFFFAOYSA-N 179.238 2.554 0 40 AFAB in-vitro C/C(Cl)=C/Cn1nc(C)cc1C 12341739 GLEAUXDLELZNMV-DAXSKMNVSA-N 184.670 2.643 0 40 AFAB Cc1ccc([C@@H]2CCCC2=O)cc1 60710690 NOIVYHKOJQZICD-NSHDSACASA-N 174.243 2.832 0 40 AFAB in-vitro Fc1ccc2[nH]nc(C3CC3)c2c1 75883985 KEOASDBGERBMRE-UHFFFAOYSA-N 176.194 2.579 0 40 AFAB CCCNCC1CC2(CCC2)C1 83174171 MSNOVGGCTAPUIS-UHFFFAOYSA-N 167.296 2.566 0 40 AFAB CC[C@H]1C[C@H]2C=C[C@H]1C2 100278066 QHJIJNGGGLNBNJ-VGMNWLOBSA-N 122.211 2.609 0 40 AFAB CCCC(=O)CC(=O)c1cccs1 100280744 JWOYZYLUCQTEIK-UHFFFAOYSA-N 196.271 2.690 0 40 AFAB C[C@H]1C[C@@H](C)[C@H](C)[C@H]1C 136753343 INYXDKODFMWKER-KZVJFYERSA-N 126.243 2.935 0 40 AFAB C[C@@H]1COc2cc3c(cc21)CCC3 2113474295 GVWKHGHCSBQTDZ-MRVPVSSYSA-N 174.243 2.671 0 40 AFAB Fc1cccc(F)c1C(=S)S 3131343 WBXWUJSHZFEHCF-UHFFFAOYSA-N 190.239 2.570 0 40 AFAB CC(C)CNCCc1ccccc1F 19912633 YTVAVVDPTGXDSK-UHFFFAOYSA-N 195.281 2.614 0 40 AFAB Cc1ccccc1[C@@H](C)CC(=O)O 20259964 KDNXCJOQOJLCNJ-VIFPVBQESA-N 178.231 2.573 0 40 AFAB in-vitro Cc1c(C2CCCCC2)noc1N 36937146 FUUBXBCVVUYQMO-UHFFFAOYSA-N 180.251 2.613 0 40 AFAB in-vitro CCc1ccc2cnccc2c1 39119773 ZJRSNRBJQIBSIW-UHFFFAOYSA-N 157.216 2.797 0 40 AFAB in-vitro COc1cc(N)c(Cl)c(Cl)c1 59595333 CNMBMHIFTUIKLJ-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB C1CC[C@@]23CCC[C@H]4[C@H]2[C@]43C1 104281864 OYYRPJVMHQFXKK-ZDCRXTMVSA-N 148.249 2.977 0 40 AFAB c1ncc2cc(C3CC3)ccc2n1 199788905 CYWOCRKJCVOSGS-UHFFFAOYSA-N 170.215 2.507 0 40 AFAB CC[C@]1(C)C[C@H]1NC(=O)OC(C)(C)C 222879304 CSWKRFWIYLSNMU-LDYMZIIASA-N 199.294 2.700 0 40 AFAB Fc1cccnc1OC1CCCC1 238571618 GENRQVSQULCQBS-UHFFFAOYSA-N 181.210 2.542 0 40 AFAB COc1nc(Cl)c(C)c2[nH]ccc12 521825360 UFFCTULCXUCGGG-UHFFFAOYSA-N 196.637 2.533 0 40 AFAB COc1ccc(OC)c(C2CC2)c1 1250032473 NEXXAQDEWLNUGV-UHFFFAOYSA-N 178.231 2.581 0 40 AFAB CC[C@@]1(c2ccccc2)OC[C@H](C)O1 1652158 TXPYLLJXQFPFHZ-CMPLNLGQSA-N 192.258 2.685 0 40 AFAB CS[C@@H](C(C)=O)c1ccccc1 1869931 KUMOLBPEBPTWQC-JTQLQIEISA-N 180.272 2.680 0 40 AFAB CCc1nc2ccccc2nc1Cl 2510215 MTHNWHRBVIADBZ-UHFFFAOYSA-N 192.649 2.846 0 40 AFAB CC[C@@H](O)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658969 KRNBCGJRVQDZBV-LMLFDSFASA-N 182.307 2.830 0 40 AFAB Cc1nc(-c2ccccc2)c(C)[nH]1 5401506 LHKCCUVBNACJKH-UHFFFAOYSA-N 172.231 2.694 0 40 AFAB CNCCCCc1ccc(Cl)cc1 19788128 QCISWKFZSAKPSG-UHFFFAOYSA-N 197.709 2.882 0 40 AFAB OCCCc1cccc2ccccc12 34349386 LSYAESHKCVOHFC-UHFFFAOYSA-N 186.254 2.765 0 40 AFAB in-vitro CC(C)COc1cccc([C@@H](C)O)c1 35627545 JHRJEQWKAODIEN-SNVBAGLBSA-N 194.274 2.775 0 40 AFAB CC[C@]1(O)C[C@H](C)CC(C)(C)C1 37375531 YGFGIINUFVLBLJ-KOLCDFICSA-N 170.296 2.974 0 40 AFAB COc1ccccc1[C@@H](N)C(C)(C)C 37467048 PXIJCAOLUOHTES-LLVKDONJSA-N 193.290 2.741 0 40 AFAB in-vitro Cc1ccc(-c2cccc(N)n2)c(C)c1 38069257 CFLAUJZLXUSHFI-UHFFFAOYSA-N 198.269 2.948 0 40 AFAB Fc1ccc(Cl)c([C@@H]2CCCN2)c1 40442587 CGGMZNBMOLQQOL-JTQLQIEISA-N 199.656 2.904 0 40 AFAB C[C@H]1CC[C@H](C2CCCCC2)CN1 77269280 HDUZBSCEYSBRJD-JQWIXIFHSA-N 181.323 2.955 0 40 AFAB FC(F)(F)Sc1ccncc1 90557662 LPCAKBMMWQLYFR-UHFFFAOYSA-N 179.166 2.694 0 40 AFAB CC(C)(C)c1ccc(C=O)cc1O 95713347 FSVIZUKIXXXTAE-UHFFFAOYSA-N 178.231 2.502 0 40 AFAB in-vitro c1cc2occc2c(NC2CCC2)n1 230904381 OYWSZFJBZNLGCH-UHFFFAOYSA-N 188.230 2.792 0 40 AFAB CCCCCSCC 2389875 SOGIWVXLDPPMMF-UHFFFAOYSA-N 132.272 2.930 0 40 AFAB Cc1ccc(C)c([C@H](C)CCN)c1 11629501 YXPKPYKXPSAHEA-LLVKDONJSA-N 177.291 2.756 0 40 AFAB NC1CC(c2ccccc2Cl)C1 36840684 SSRHWVLCHOELCJ-UHFFFAOYSA-N 181.666 2.545 0 40 AFAB in-vitro CCCCN(C)c1ccc(C)cc1N 37401160 DIFSYCWGWHAFRF-UHFFFAOYSA-N 192.306 2.814 0 40 AFAB Cc1nc2c(C)cccc2s1 38844040 JKUXVIGPUOXPMM-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB Cc1c(Cl)cccc1[C@@H](C)O 75852812 OBANDKGLTWCNQH-SSDOTTSWSA-N 170.639 2.702 0 40 AFAB Cc1cc(C)c2cnccc2c1 95883895 KAXQBGPFESZQIL-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB in-vitro Cc1cc(C)c2ncsc2c1 95950097 MTBTXIYPSLTRGQ-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB CC1(C)C2C[C@@H]3[C@@H](C2)C31C 100087103 RRBYUSWBLVXTQN-FATLICPNSA-N 136.238 2.689 0 40 AFAB endogenous,in-man Cc1n[nH]c(C)c1-c1cccs1 224598448 WSQPJGOBXZJOED-UHFFFAOYSA-N 178.260 2.755 0 40 AFAB CCN[C@H](C)c1ccc(C)cc1C 19441073 ACRJWXGAKGXBGN-LLVKDONJSA-N 177.291 2.974 0 40 AFAB c1cnc2ccc(C3=NCCC3)cc2c1 22115640 IAPOJJPFEQXKLL-UHFFFAOYSA-N 196.253 2.818 0 40 AFAB O=C(O)CCC1CCCCCC1 34468261 SWSZSSZIIGQTIZ-UHFFFAOYSA-N 170.252 2.822 0 40 AFAB C=Cc1ccc(CC)cc1 59208894 WHFHDVDXYKOSKI-UHFFFAOYSA-N 132.206 2.892 0 40 AFAB in-vitro CCC(CC)CC 59506436 AORMDLNPRGXHHL-UHFFFAOYSA-N 100.205 2.833 0 40 AFAB in-vitro CCc1cc(C)n(C(C)C)c1C=O 78405100 VJLCCXWMFVNYDZ-UHFFFAOYSA-N 179.263 2.752 0 40 AFAB CCc1cc2[nH]ccc2c(CC)n1 223717059 KVVQRQKQXHOSQF-UHFFFAOYSA-N 174.247 2.688 0 40 AFAB CC[C@@H](C)CN[C@H]1CSC1(C)C 388485143 YWRUNARVQAJHHC-BDAKNGLRSA-N 187.352 2.516 0 40 AFAB CC[C@H](C)CN[C@@H]1CSC1(C)C 388485144 YWRUNARVQAJHHC-DTWKUNHWSA-N 187.352 2.516 0 40 AFAB COc1cc(Cl)cc2cnccc12 1857789684 UVODQPYKEVMERE-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB Cc1c(S)cnc2ccccc12 1578695 ITSYHPKKLFEDHP-UHFFFAOYSA-N 175.256 2.832 0 40 AFAB Cc1cccc(OC[C@H]2CCCO2)c1 1602684 WTOHWYGZODWVNU-GFCCVEGCSA-N 192.258 2.553 0 40 AFAB Cc1cccc[n+]1CCc1ccccc1 1668352 WPBVJSPUBDVPPZ-UHFFFAOYSA-N 198.289 2.525 0 40 AFAB CC(C)=CCC[C@H](C)[C@@H](C)O 2132718 UWTUMIHLGMOBPC-VHSXEESVSA-N 156.269 2.750 0 40 AFAB biogenic CSCc1ccc(C)cc1 33364594 LMWQBORWKRUWCL-UHFFFAOYSA-N 152.262 2.858 0 40 AFAB O[C@@H](c1ccccc1)C1CCC1 36156198 GDYSMSKNJQTILD-NSHDSACASA-N 162.232 2.520 0 40 AFAB CCCCCc1ccc(C(=O)O)o1 39185141 OMZHRDOVKJOSEW-UHFFFAOYSA-N 182.219 2.711 0 40 AFAB CCOC(=O)C12CCC(CC1)CC2 83259102 JHFICTMLQKMABC-UHFFFAOYSA-N 182.263 2.520 0 40 AFAB in-vitro Cc1c(Cl)cnc2ncccc12 98179892 DCFDZTDFUHLKOS-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB C[C@H](Oc1ccccc1Cl)[C@H]1CO1 164841462 VNKMVQTZPCWYNB-OIBJUYFYSA-N 198.649 2.506 0 40 AFAB C1=CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 230093257 YPOHZFOZYNRWKX-XWLWVQCSSA-N 148.249 2.999 0 40 AFAB Fc1cccnc1N[C@H]1CCC[C@H]1F 307707672 HWGVVUYKIYUORY-APPZFPTMSA-N 198.216 2.523 0 40 AFAB CC(C)=CCC(C)C 1699545 VFZIUYUUQFYZBR-UHFFFAOYSA-N 112.216 2.999 0 40 AFAB in-vitro CC/C=C/CC[C@H]1CCCC(=O)O1 2384611 UJHDFCVFLRPEJQ-FSIBCCDJSA-N 182.263 2.829 0 40 AFAB CCc1cc2ccccc2ccc1=O 3847105 GSMMMLHEHHZKFT-UHFFFAOYSA-N 184.238 2.762 0 40 AFAB CC(C)N[C@H](C)c1ccccc1F 19880576 DNJBOLBZSIJZOU-SECBINFHSA-N 181.254 2.885 0 40 AFAB C[C@@H]1O[C@H]1c1ccc(Cl)cc1 22211728 ULTCUVAEPPZZLR-IMTBSYHQSA-N 168.623 2.800 0 40 AFAB CCCNCC(C)(C)c1ccccc1 36947864 ULEVVONLMHRUJI-UHFFFAOYSA-N 191.318 2.964 0 40 AFAB in-vitro CC(=O)c1cc(C)c(Cl)cc1O 38874484 GNXYSNCDSGDLCN-UHFFFAOYSA-N 184.622 2.557 0 40 AFAB CCC[C@@H]1CCC(=O)[C@@H](C(=O)CC)C1 43651628 HRRRIKUQSBPCFW-NXEZZACHSA-N 196.290 2.751 0 40 AFAB CC(C)(O)c1ccc(Cl)s1 58519024 FHCURRNAUSZZKL-UHFFFAOYSA-N 176.668 2.629 0 40 AFAB C=Cc1cnc(Br)cc1C 72222964 JDRSJKXAPGXINH-UHFFFAOYSA-N 198.063 2.796 0 40 AFAB CCc1cccc([C@@](C)(O)CC)c1 93097636 PJCKBQPBWBNTRG-LBPRGKRZSA-N 178.275 2.867 0 40 AFAB [C-]#[N+]c1cc(C)ccc1OC 95697961 USZVQCRCIFGPMK-UHFFFAOYSA-N 147.177 2.554 0 40 AFAB CCC(=O)Oc1c(C)cccc1Cl 1867047 KWNCDIMDYKXECW-UHFFFAOYSA-N 198.649 2.964 0 40 AFAB Cc1oc(-c2ccccc2)cc1CN 2582871 MXJKQVHAAWIPOH-UHFFFAOYSA-N 187.242 2.714 0 40 AFAB CC[C@H](C)NCc1cccc(F)c1 19881862 YXTBARWCBNIGDM-VIFPVBQESA-N 181.254 2.714 0 40 AFAB C[C@H]1Cc2cccc(Cl)c2C1=O 36438197 COFDLMSNPDOVIK-LURJTMIESA-N 180.634 2.715 0 40 AFAB CCC[C@@](C)(O)c1cccc(OC)c1 37380164 BIJJUGUBXLCKGN-GFCCVEGCSA-N 194.274 2.703 0 40 AFAB CCN[C@@H]1CCCCC[C@@H]1OC(C)C 49894752 JQIHWSHQNPGZCQ-NEPJUHHUSA-N 199.338 2.722 0 40 AFAB c1ccc([C@]23CCCC[C@H]2CN3)cc1 75110712 GDORPEUJQLHRFJ-QWHCGFSZSA-N 187.286 2.675 0 40 AFAB in-vitro CC1=C[C@@H](C)CCC1 82074724 XTCMQAVNRXZBRH-ZETCQYMHSA-N 110.200 2.753 0 40 AFAB Cc1ccc([C@@H](N)C(C)C)c(Cl)n1 104489004 RBNNJGWKWHZLSN-VIFPVBQESA-N 198.697 2.699 0 40 AFAB CCCn1c(CO)ccc1CC(C)C 226022737 MULBZABVPXPOIL-UHFFFAOYSA-N 195.306 2.589 0 40 AFAB CC1(C)C[C@H]2CC[C@@]1(C)C(=O)C2 575421905 CPWKIMKBODEVDZ-KWQFWETISA-N 166.264 2.792 0 40 AFAB CO[C@H](C)[C@@H]1C[C@H]1c1ccccc1 575423247 LMPIWOXSYAQBDD-USWWRNFRSA-N 176.259 2.825 0 40 AFAB C[C@H]1C[C@H](CC(=O)O)CC(C)(C)C1 6037942 VXUHWUNUVYCREV-DTWKUNHWSA-N 184.279 2.924 0 40 AFAB O=Cc1ccc(-c2cccnc2)s1 12370796 DIQWXENHCURRML-UHFFFAOYSA-N 189.239 2.623 0 40 AFAB in-vitro Cc1ccc(NC(C)C)c(F)c1 20359880 JFVSDNVMPKNEDX-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CCC[C@H](O)c1ccc(OC)c(C)c1 32008958 UEXQDICGQHOKFA-NSHDSACASA-N 194.274 2.837 0 40 AFAB Cc1ccc(-c2cc(C)on2)cc1 34632747 QBMKCADJPSHACR-UHFFFAOYSA-N 173.215 2.958 0 40 AFAB CCCCc1nc2ncccc2o1 38671705 QCACHCHDQPZCKR-UHFFFAOYSA-N 176.219 2.565 0 40 AFAB Cc1ccc([C@H]2C[C@@H](C)CCN2)o1 71790809 VSCIJPMQUFXFGX-WCBMZHEXSA-N 179.263 2.649 0 40 AFAB in-vitro CCC(=O)[C@@H](C)CC(C)C 76575672 MZTSMUNNNLVGKC-QMMMGPOBSA-N 142.242 2.648 0 40 AFAB NC[C@H]1CCC[C@@H](CC(F)(F)F)C1 76636445 AONSPWXCOBUBQB-SFYZADRCSA-N 195.228 2.704 0 40 AFAB Nc1cc(-c2ccnc(F)c2)cs1 256053554 RXTASGABUNNNCZ-UHFFFAOYSA-N 194.234 2.531 0 40 AFAB C[C@H]1CCCN(c2ccccc2N)C1 819586 ODFNRXOCZNMLRU-JTQLQIEISA-N 190.290 2.505 0 40 AFAB in-vitro COc1cccc(C(F)(F)F)c1F 2382255 YZZDEYSCSPZMIG-UHFFFAOYSA-N 194.127 2.853 0 40 AFAB in-vitro Cc1ccccc1N1CCCC1=N 5602948 NXTYAIMMEMZAQC-UHFFFAOYSA-N 174.247 2.572 0 40 AFAB O=C1CCCOc2cc(Cl)ccc21 5770905 GBEJJWHKEWTRSO-UHFFFAOYSA-N 196.633 2.695 0 40 AFAB in-vitro CC(C)(C)C(=O)Cc1ccccc1 21991030 XPHFHIMIUFOEEN-UHFFFAOYSA-N 176.259 2.844 0 40 AFAB in-vitro C=Cc1ccc(C(=O)CC)cc1 39244563 CDQBUKFFVOBJGV-UHFFFAOYSA-N 160.216 2.922 0 40 AFAB C[C@H]1CCCc2ccccc2[C@@H]1N 43649753 OJUDKQMJOKWXNL-JOYOIKCWSA-N 175.275 2.659 0 40 AFAB in-vitro COc1cc(F)ccc1SC 90411258 CAFMKYVGVGBVIG-UHFFFAOYSA-N 172.224 2.556 0 40 AFAB in-vitro Cc1csc2nc3ccccc3n12 349630 NAVVCVXQHMJHJA-UHFFFAOYSA-N 188.255 2.857 0 40 AFAB CCCC(=O)Nc1ccc(CC)cc1 383498 QHNZLTOFZFYWHB-UHFFFAOYSA-N 191.274 2.988 0 40 AFAB O=C1CCCC[C@]12OC21CCCCC1 500052 LZUBZAVSRCTXLO-LBPRGKRZSA-N 194.274 2.601 0 40 AFAB OC1CCC(Cc2ccccc2)CC1 1697028 WOJJXJIOVRLFMD-UHFFFAOYSA-N 190.286 2.780 0 40 AFAB OCCCCSc1ccccc1 1723870 ITSYUNYCTVPVRJ-UHFFFAOYSA-N 182.288 2.551 0 40 AFAB Cc1ccccc1NC(=O)[C@H]1C[C@@H]1C 12975042 IUFIVEDWSLNOHX-UWVGGRQHSA-N 189.258 2.590 0 40 AFAB CC[C@@H](O)Cc1ccccc1Cl 32007797 PZKQKUXHXJLVDL-SECBINFHSA-N 184.666 2.653 0 40 AFAB Fc1ccc(-c2nccs2)cc1 38973641 WZAFKSDODCFYPN-UHFFFAOYSA-N 179.219 2.949 0 40 AFAB COC(=O)c1cc2cc(C)ccc2o1 39410224 KIIABCWAUGHANV-UHFFFAOYSA-N 190.198 2.528 0 40 AFAB CC(C)(C)c1ccc(C2CNC2)cc1 71500472 CUQSEEHIAKPTOR-UHFFFAOYSA-N 189.302 2.671 0 40 AFAB CC(=O)Sc1ccc(F)c(F)c1 95730946 DNGWQUNQUKHMOW-UHFFFAOYSA-N 188.198 2.603 0 40 AFAB Cc1cccc([Si](C)(C)C)c1C 169893862 SEGYENMSIGDWPB-UHFFFAOYSA-N 178.351 2.849 0 40 AFAB C[C@@H](Oc1cccc(Cl)c1)[C@H]1CO1 256051307 IQAXUFQJCPICGV-GMSGAONNSA-N 198.649 2.506 0 40 AFAB C[Si]1(C)CCC[C@@H](C(=O)O)CC1 584905854 OLRGQGPQAXOURQ-MRVPVSSYSA-N 186.327 2.580 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2C(=O)O 3846337 VOBJQLFVZLUNHE-DKCNOQQISA-N 182.263 2.533 0 40 AFAB c1ccc2cscc2c1 6118956 LYTMVABTDYMBQK-UHFFFAOYSA-N 134.203 2.901 0 40 AFAB in-vitro CCC[C@H]1CCc2nc(N)sc2C1 36459454 JBMJUFXLQKSCQL-ZETCQYMHSA-N 196.319 2.630 0 40 AFAB in-vitro C[C@H](CCC(C)(C)C)C(=O)O 38635048 FOTVZXLILUCNDJ-SSDOTTSWSA-N 158.241 2.533 0 40 AFAB in-vitro Cc1nn([C@H](C)C2CC2)c(C)c1C 40932286 ZEJLMPCOBCLYFU-SNVBAGLBSA-N 178.279 2.779 0 40 AFAB FC(F)(F)C(F)(F)Br 44305019 USYVEDJTMCGMKN-UHFFFAOYSA-N 198.916 2.536 0 40 AFAB CC(C)N[C@H](C)c1ccsc1 50337386 ALZOQYQLEFEYAB-MRVPVSSYSA-N 169.293 2.807 0 40 AFAB CC(C)OCc1ccccc1S 95738957 JQSCZDJQKIJGLV-UHFFFAOYSA-N 182.288 2.900 0 40 AFAB Cc1cc(C[C@@H](C)O)cc(C)c1Cl 96543472 JEBVSYGANGFVRA-SECBINFHSA-N 198.693 2.880 0 40 AFAB Cc1cccc(NC[C@@H]2CC[C@@H]2C)n1 256052844 OWLGTTCISYDJQH-ONGXEEELSA-N 190.290 2.848 0 40 AFAB CC(C)(C)NCC1CCCC1 1668951 LHRBLZJUKNECDF-UHFFFAOYSA-N 155.285 2.565 0 40 AFAB CCCC(=O)Oc1ccccc1C 1684272 MSZIFHJZHDLYCE-UHFFFAOYSA-N 178.231 2.701 0 40 AFAB C/C=C/P(=O)(OCC)OCC 4262492 VBHYLCOEVPIQKH-QPJJXVBHSA-N 178.168 2.786 0 40 AFAB CC[C@@H](C)N(N=O)[C@H](C)CC 4404131 FXKDQKMIRMWEBC-HTQZYQBOSA-N 158.245 2.567 0 40 AFAB CCO[C@H]1CCc2ccccc2C1 5576148 WSBWWURDOIIQSL-LBPRGKRZSA-N 176.259 2.580 0 40 AFAB Cc1cccc(NC(=O)CC(C)C)c1 6815834 VMXWUENJGMQERA-UHFFFAOYSA-N 191.274 2.980 0 40 AFAB CCCCC/C=C/C=C\C(=O)OC 33844078 SFHSEXGIVSBRRK-GOJKSUSPSA-N 182.263 2.852 0 40 AFAB CC[C@@H](O)c1ccccc1OC(C)C 35625914 BQPWFFMLCWZUMF-LLVKDONJSA-N 194.274 2.917 0 40 AFAB NCC1CCC(c2ccccc2)CC1 37245887 CULUUPJKELOFHD-UHFFFAOYSA-N 189.302 2.919 0 40 AFAB in-vitro Cc1nc(Cl)c(O)c(C)c1Cl 41124417 SXQZQSOUQDQSHE-UHFFFAOYSA-N 192.045 2.711 0 40 AFAB CCN1CCC[C@H]1c1ccc(F)cc1 72221834 UGGMKFUTGDZGSR-LBPRGKRZSA-N 193.265 2.983 0 40 AFAB CCCn1ccc([C@H](C)NCC)c1 78405886 NIHKQGPSLWQDOH-JTQLQIEISA-N 180.295 2.569 0 40 AFAB C[C@@H](CO)Cc1ccc(Cl)cc1 78946233 ILJKSSCLDHKNFG-MRVPVSSYSA-N 184.666 2.511 0 40 AFAB [C-]#[N+]c1ccc([N+]#[C-])c(OC)c1 104507045 OTVUZNGCQZWDJS-UHFFFAOYSA-N 158.160 2.797 0 40 AFAB CSc1ccccc1C 1575715 BHWJMPDCCDMCKC-UHFFFAOYSA-N 138.235 2.717 0 40 AFAB C1=C[C@H]2CCC[C@@H]2C=C1 2569914 SMBYEXNJVNACSW-IUCAKERBSA-N 120.195 2.529 0 40 AFAB CCCCCc1ccc(C(=O)O)nc1 3099891 BOHRWPVFCVAKKS-UHFFFAOYSA-N 193.246 2.513 0 40 AFAB CC(=O)C[C@H](C)c1ccccc1 5734767 SYOVWIRLZABVDO-VIFPVBQESA-N 162.232 2.769 0 40 AFAB CCCCCOC(=O)[C@@H](C)CC 5820696 RHNBXPIJLXBHMF-VIFPVBQESA-N 172.268 2.766 0 40 AFAB c1ccc2c(-c3cc[nH]n3)c[nH]c2c1 22126898 XPFKJLQMICBUEM-UHFFFAOYSA-N 183.214 2.558 0 40 AFAB CCC(=O)c1ccc2c(c1)CCCO2 38057525 JJMOQCDMQSGYJL-UHFFFAOYSA-N 190.242 2.604 0 40 AFAB in-vitro Cc1ccccc1-c1ccc(N)cn1 41202661 YCRUWTYRPOJCHQ-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CC(C)CC[C@H](N)c1cccnc1 43374362 DXZNKCCYYNZNOL-NSHDSACASA-N 178.279 2.518 0 40 AFAB Cc1cccc([C@@H](N)C(F)(F)F)c1 45206689 NOGCTIFPDCHTMB-MRVPVSSYSA-N 189.180 2.557 0 40 AFAB COc1ccc(C2CC2)c(F)c1 230866726 LNFNKTGTOSRTNE-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB CC[C@@H](C)OCc1ccn(C(C)C)n1 408715213 GDNBDNLNCJIJNU-SNVBAGLBSA-N 196.294 2.779 0 40 AFAB CCN1OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]21 1681662 OVLKBJBVASLXKU-OUAUKWLOSA-N 197.322 2.837 0 40 AFAB CC(=O)C[C@H](C)CC(C)C 5441617 YXFDTUKUWNQPFV-MRVPVSSYSA-N 142.242 2.648 0 40 AFAB N[C@H]1C[C@H]1c1ccc2ccccc2c1 37381313 FLKVLOCMGKAHPS-STQMWFEESA-N 183.254 2.654 0 40 AFAB CC[C@H](O)Cc1cc(C)cc(C)c1 38077254 BIEKQPYSEPMAIH-LBPRGKRZSA-N 178.275 2.617 0 40 AFAB CCc1oc2ccccc2c1C(=O)O 39305472 TUGDACOXNMKOOC-UHFFFAOYSA-N 190.198 2.693 0 40 AFAB in-vitro CC1(C)NCC[C@@H]1Cc1ccccc1 51957218 LRHNJHMOSGWPDW-GFCCVEGCSA-N 189.302 2.617 0 40 AFAB in-vitro CCC(CC)Oc1ccc(F)cc1N 67800718 VFIPXYGRVPGQPC-UHFFFAOYSA-N 197.253 2.975 0 40 AFAB C1=C[C@H]2CCC[C@H](C=C1)C2 101002652 RMKPUMYHPOBHTI-UWVGGRQHSA-N 134.222 2.919 0 40 AFAB CC1=C(Cl)N(C)CCCC1 138155080 JOHQPBCCQITSQG-UHFFFAOYSA-N 159.660 2.572 0 40 AFAB C[C@H]1Cc2c(Cl)cccc2O1 224109764 WVHSRHUWSSDKKZ-LURJTMIESA-N 168.623 2.663 0 40 AFAB CC(C)(C)[C@H]1CC=C(C(=O)O)CC1 346138 KMNKILKNBAQNMZ-VIFPVBQESA-N 182.263 2.844 0 40 AFAB CCCC[n+]1cccc2ccccc21 1672419 AZWDISHHPONIAX-UHFFFAOYSA-N 186.278 2.927 0 40 AFAB CC1(C)CC[C@@H]2CC(=O)O[C@]2(C)C1 1725761 IXHLYRGVQLLKSG-LDYMZIIASA-N 182.263 2.518 0 40 AFAB CC(C)C[C@H]1CCCC[C@H]1N 6780113 BERGTQGYSVHLAW-NXEZZACHSA-N 155.285 2.550 0 40 AFAB CC(C)c1nc2cc(N)ccc2o1 19440094 WFRDNWDYUJHLHA-UHFFFAOYSA-N 176.219 2.533 0 40 AFAB in-vitro C[C@H](N)[C@H]1C[C@@H]1c1ccc(Cl)cc1 20391915 SFWUCJIFNPFGPA-WHGOUJPWSA-N 195.693 2.791 0 40 AFAB Brc1coc2ncccc12 32302094 KVTWYZRYGSLFCT-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB in-vitro O=C(O)c1cc2ccc(Cl)cc2o1 34141684 PWSOSTMTCRJPDX-UHFFFAOYSA-N 196.589 2.784 0 40 AFAB Cc1cccc([C@H](N)C(F)(F)F)c1 45206688 NOGCTIFPDCHTMB-QMMMGPOBSA-N 189.180 2.557 0 40 AFAB CCCCn1nc(C)c(S)c1C 95095581 DOOVAJINVRDJQJ-UHFFFAOYSA-N 184.308 2.589 0 40 AFAB Nc1cccc([C@@H](F)C(F)(F)F)c1 107262087 IXBYFFSOEJUOIK-SSDOTTSWSA-N 193.143 2.842 0 40 AFAB CC(C)CNCc1cccn1C(C)C 113704372 CFEVDHZMCVLOIG-UHFFFAOYSA-N 194.322 2.815 0 40 AFAB CCOCCNc1ccccc1Cl 2311821 TZUNMIOFAYTLJH-UHFFFAOYSA-N 199.681 2.788 0 40 AFAB CC[P@@](=O)(OC)C(=O)C(C)(C)C 3847125 KSSWECNQLLZRMC-GFCCVEGCSA-N 192.195 2.504 0 40 AFAB OC1(C2CCCCC2)CCCC1 37376046 TXCWZEGEHWADHU-UHFFFAOYSA-N 168.280 2.872 0 40 AFAB CC[C@H](C)CNc1cccnc1C 85712016 ICLVDRLQMHSYGD-VIFPVBQESA-N 178.279 2.848 0 40 AFAB Cc1ncccc1N[C@@H](C)C(C)C 85712173 BUZIDXWJLGVGSI-VIFPVBQESA-N 178.279 2.846 0 40 AFAB C1=CCC[C@@H]2S[C@H]2CC1 1568256 FWVKDFMTBJUULG-YUMQZZPRSA-N 140.251 2.601 0 40 AFAB Cc1nc(Cl)cc(C(C)(C)C)n1 36755657 BJVQICAUCNKUNU-UHFFFAOYSA-N 184.670 2.736 0 40 AFAB Cc1ccc(Cl)cc1[C@H](C)N 75416874 RCJWKWDOIJCEIL-ZETCQYMHSA-N 169.655 2.668 0 40 AFAB O=Cc1cc2cccc(F)c2s1 82320972 DRXRATOOAJQGST-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB CCCC[C@H](N)c1cccc(C)n1 82451506 ILLLXPYLOQKQTH-JTQLQIEISA-N 178.279 2.580 0 40 AFAB C[C@@H]1C=[N+](C(C)(C)C)C[C@@H](C)C1 1662165 IFMKLCAOXIUUNM-UWVGGRQHSA-N 168.304 2.544 0 40 AFAB COC(=O)CCCCCC(C)C 2038821 IEHIOXQFWRLVGR-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB COC(=O)c1cc(C)c(C)c(C)c1C 3847170 SECHIDBQWAKOMO-UHFFFAOYSA-N 192.258 2.707 0 40 AFAB CCCCNc1ccccc1OC 5138979 KLBGDUZWAJNQRX-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB CCNc1ccc(F)c(Cl)c1 26515876 KPLNQQYCPBGEGK-UHFFFAOYSA-N 173.618 2.911 0 40 AFAB CC(C)[C@@H](O)CCc1ccccc1 31361718 XMYCBALIUJOUKD-LBPRGKRZSA-N 178.275 2.636 0 40 AFAB CC(C)(C)[C@H]1CCC[C@@H](N)C1 34113849 NRYTZIDIUVATMI-DTWKUNHWSA-N 155.285 2.550 0 40 AFAB CCC(=O)c1cccc2cnccc12 35269671 KXAHLCOLHKNWHG-UHFFFAOYSA-N 185.226 2.828 0 40 AFAB CN[C@H](C)CCc1cccc(C)c1 38001023 RKUNTIFFQFJCTJ-LLVKDONJSA-N 177.291 2.536 0 40 AFAB CC[C@H](C)n1cnc2cc(N)ccc21 52841999 FARLTNBDJMDCFB-QMMMGPOBSA-N 189.262 2.590 0 40 AFAB COC[C@H](C)Nc1ccccc1Cl 53172266 SSDRHFLVVORMTC-QMMMGPOBSA-N 199.681 2.787 0 40 AFAB COc1cccc2nc(Cl)sc12 96875519 VXJOAPOPPBDFGR-UHFFFAOYSA-N 199.662 2.958 0 40 AFAB in-vitro CCOC(=C[Si](C)(C)C)OCC 195846775 KQMQGFYNJPTJTI-UHFFFAOYSA-N 188.343 2.778 0 40 AFAB COCc1cc(Cl)c2cc[nH]c2c1 265540957 WIJUPQFJGPCCEA-UHFFFAOYSA-N 195.649 2.968 0 40 AFAB CCC[C@H]1CCCCN1C(=O)OCC 1569364 POQFCBRUDOFCIJ-JTQLQIEISA-N 199.294 2.798 0 40 AFAB C[C@@H]1CC(C)(C)O[C@@H](c2ccco2)O1 1696995 SJVWZQYXFRLYQR-SCZZXKLOSA-N 196.246 2.882 0 40 AFAB CC[C@@H](C)C[C@@](C)(O)CC 2508039 NOSOEGQGQOMHBF-BDAKNGLRSA-N 144.258 2.584 0 40 AFAB CC(=O)OC1=C[C@H](C)c2ccccc21 3848268 PKDALGAHXAPVJH-QMMMGPOBSA-N 188.226 2.708 0 40 AFAB CC(C)=CCC/C(C)=C\COC=O 15120477 FQMZVFJYMPNUCT-XFFZJAGNSA-N 182.263 2.852 0 40 AFAB endogenous,in-man Cc1c([C@H](C)O)oc2ccccc12 37180284 HHTGFYRSBJVIAW-QMMMGPOBSA-N 176.215 2.795 0 40 AFAB in-vitro CCCCN(C)c1cccc(Cl)n1 42783657 WZZJLWWAYDCWQO-UHFFFAOYSA-N 198.697 2.971 0 40 AFAB CC[C@@H](N)c1cc(C)ccc1F 55206196 PYUUHCSYQDCGEC-SNVBAGLBSA-N 167.227 2.544 0 40 AFAB Cc1cc(CO)ccc1OCC(C)C 95739732 VVCTYPICLUBXIS-UHFFFAOYSA-N 194.274 2.522 0 40 AFAB COc1ccc(Cl)c(N)c1Cl 98179105 HAIBRTRWRXXIDR-UHFFFAOYSA-N 192.045 2.584 0 40 AFAB CCCCOC(=O)c1ccc(C)cc1 1615246 UYGHRCCJWWYXMY-UHFFFAOYSA-N 192.258 2.952 0 40 AFAB Cc1ccc(C)n1Cc1ccco1 3261572 GHUVRTIRHVRLRU-UHFFFAOYSA-N 175.231 2.746 0 40 AFAB in-vitro CC(C)Cc1ccccc1O 5760174 NFIDBGJMFKNGGQ-UHFFFAOYSA-N 150.221 2.591 0 40 AFAB CC[C@H](C)Oc1ccccc1C(=O)O 20217274 QQBIFTKOEMNXBP-QMMMGPOBSA-N 194.230 2.562 0 40 AFAB in-vitro CSc1ccc(Cl)c(N)c1 22012210 PUQFMQYZZXOHPG-UHFFFAOYSA-N 173.668 2.644 0 40 AFAB CCOc1ccc(C(=O)CC)cc1C 36193948 RARFTTFXZDVYAK-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB CC[C@@H](O)c1cc(C)cc(F)c1 78676642 KHXKAJQAIAGLIS-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB O=C(O)Cc1ccc2sccc2c1 82891235 HOVPXJOSTYXDCM-UHFFFAOYSA-N 192.239 2.528 0 40 AFAB Nc1cccc2ccc(F)cc12 83253320 KQZKWNQDVZENQC-UHFFFAOYSA-N 161.179 2.561 0 40 AFAB in-vitro CC[C@@H](O)Cc1cc(Cl)ccc1C 96543541 PRJNLHUUVWCBOE-LLVKDONJSA-N 198.693 2.962 0 40 AFAB C[C@@H]1CC(=O)c2ccc(F)cc21 206476775 ZIYPORZOVUYRSS-ZCFIWIBFSA-N 164.179 2.516 0 40 AFAB CCCOc1cc(C)cc(C)c1N 223778077 KSIRRBPMRROPHH-UHFFFAOYSA-N 179.263 2.674 0 40 AFAB CC(C)CC[C@H]1CCCC[C@@H]1O 1243566 BUZQSNSPVVCNMW-MNOVXSKESA-N 170.296 2.974 0 40 AFAB CCCCC[C@H](O)CCC 2164183 IXUOEGRSQCCEHB-SECBINFHSA-N 144.258 2.728 0 40 AFAB c1cc(-c2ccc3c(c2)CCC3)n[nH]1 9238266 PSGVQFVNFATFMX-UHFFFAOYSA-N 184.242 2.565 0 40 AFAB CC(C)c1ccc(/C=C/CO)cc1 12336375 BEGXKHKITNIPEP-ONEGZZNKSA-N 176.259 2.816 0 40 AFAB CCOC(=O)[C@H]1[C@H]2C=CCCCC[C@H]21 17003941 KLGKNWAEEGYELT-AXFHLTTASA-N 194.274 2.542 0 40 AFAB Fc1ccc([C@@H]2CCCCN2)cc1F 19436621 ZXLYENXDZMAUOV-NSHDSACASA-N 197.228 2.779 0 40 AFAB OCc1ccc(Cc2ccccc2)cc1 32207250 MHZOFWFRCQRXIH-UHFFFAOYSA-N 198.265 2.770 0 40 AFAB in-vitro N[C@@H](c1cccnc1)C1CCCCC1 37466358 MGAMAQSNSVZIEY-GFCCVEGCSA-N 190.290 2.662 0 40 AFAB in-vitro Cc1ccc2nc(Cl)cnc2c1 45823581 MDDZKKIHTFOAEF-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB CCc1cccc(N[C@@H](C)COC)c1 53172319 LCOYTDAOAOAHCI-JTQLQIEISA-N 193.290 2.696 0 40 AFAB c1csc(C2=NCCCC2)c1 72221647 VRLQLBABYKISJC-UHFFFAOYSA-N 165.261 2.721 0 40 AFAB CC(=O)c1cc(C)c(F)c(C)c1 12359224 LQRLTWRRCXFFCT-UHFFFAOYSA-N 166.195 2.645 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@H]1c1ccccc1F 20594333 HSIBNRGQVQHQQD-UWVGGRQHSA-N 178.206 2.518 0 40 AFAB CC[C@@H](CC(=O)OC)c1ccccc1 32144911 DYQMBZWQOFZUJJ-JTQLQIEISA-N 192.258 2.743 0 40 AFAB Sc1ccccc1CN1CCCC1 45206629 UBMVRJPSVCHMEX-UHFFFAOYSA-N 193.315 2.571 0 40 AFAB O[C@@H](c1ccoc1)c1cccc(F)c1 68890740 JBVCWRVKSDVBEP-LLVKDONJSA-N 192.189 2.500 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2[C@H](C(C)C)N1 223713961 UTGCGJZLDLFFDT-SKDRFNHKSA-N 192.306 2.636 0 40 AFAB Cc1cc(F)c(Cl)c(C=O)c1 306829906 IJTPVLPVMVHACD-UHFFFAOYSA-N 172.586 2.600 0 40 AFAB c1cc2oc1CCc1ccc(o1)CC2 394869 QBAVGEZIXWZVPE-UHFFFAOYSA-N 188.226 2.756 0 40 AFAB CCCCc1nc2cc(N)ccc2o1 3884306 GNCQBYWFIUBHEZ-UHFFFAOYSA-N 190.246 2.753 0 40 AFAB CC(C)[C@@H](N)c1ccc(Cl)cc1 9245966 KAIHEXRERGCTPN-SNVBAGLBSA-N 183.682 2.996 0 40 AFAB in-vitro Cc1ccc([C@@H](C)NC2CC2)s1 19276616 KJDJDECHSGUCBL-MRVPVSSYSA-N 181.304 2.870 0 40 AFAB c1cc2cc(-c3ccoc3)[nH]c2cn1 22004844 PUFITGQTLZIYKB-UHFFFAOYSA-N 184.198 2.823 0 40 AFAB Oc1cccc2[nH]c3c(c12)CCCC3 34120101 FKJXROGBISFLJE-UHFFFAOYSA-N 187.242 2.752 0 40 AFAB in-vitro CC(C)c1ccc([C@H]2C[C@@H]2CN)cc1 41204798 BJPYJVXUECKPKO-CHWSQXEVSA-N 189.302 2.872 0 40 AFAB CCCOc1cc(C)c(C=O)c(C)c1 83224935 KXRRIYRZVHOLGF-UHFFFAOYSA-N 192.258 2.905 0 40 AFAB C/C(=C/c1cccc(C)c1)[N+](=O)[O-] 83253504 SBEPUGJNPLSOKB-CLFYSBASSA-N 177.203 2.633 0 40 AFAB CCCC[C@H]1CC[C@@H](N)CC1 103163562 PZNZCCLRGXLYJI-MGCOHNPYSA-N 155.285 2.694 0 40 AFAB Cc1ccsc1C(=O)C(F)F 156626739 COXKSHSPBOMQLM-UHFFFAOYSA-N 176.187 2.504 0 40 AFAB Nc1ccc2[nH]cc(C3CC3)c2c1 238578072 DTOCDLYEMAPNSB-UHFFFAOYSA-N 172.231 2.628 0 40 AFAB CCSc1ncnc2ccccc12 4268502 GFUSGBLJZCMGEU-UHFFFAOYSA-N 190.271 2.742 0 40 AFAB CCCOc1ccccc1C(C)=O 5952166 BOKCYXGTJYZHBA-UHFFFAOYSA-N 178.231 2.678 0 40 AFAB CC(C)CN1CCNc2ccccc21 8699827 GOQSQQBXFPAACZ-UHFFFAOYSA-N 190.290 2.575 0 40 AFAB Cc1cccc2ncnc(Cl)c12 34070900 WKUGOPBOTIQGGR-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB in-vitro C[C@H]1CCc2c(ccc(F)c2F)N1 34449650 CEKODOXMQSFDIZ-LURJTMIESA-N 183.201 2.711 0 40 AFAB CC[C@@H]1CCNc2ccccc21 34540188 VWGKOUAMOLNBMK-SECBINFHSA-N 161.248 2.996 0 40 AFAB Cc1cc2cccc(O)c2nc1C 34560058 ZBLCWYDHYTWUSK-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB Cc1ccc([C@H](N)C(C)(C)C)o1 35079549 CLVKAYCRRLIBPY-VIFPVBQESA-N 167.252 2.634 0 40 AFAB in-vitro Cc1cc(OC(C)C)cc(C)c1O 71456922 ZXOWJKMKNLHKGU-UHFFFAOYSA-N 180.247 2.796 0 40 AFAB CC(F)(F)OCC(F)(F)C(F)F 72265692 RQRJSFDKEZULSN-UHFFFAOYSA-N 196.090 2.516 0 40 AFAB C[C@H](O)C1(c2ccc(Cl)cc2)CC1 84360676 WSSHPVGMYIDWKP-QMMMGPOBSA-N 196.677 2.752 0 40 AFAB Cc1nsc(-c2ccccc2)n1 165222 ADYVSGWOTNOSMG-UHFFFAOYSA-N 176.244 2.514 0 40 AFAB O=C(c1ccncc1)C1CCCCC1 2010413 RTTGIHAIWOHFBI-UHFFFAOYSA-N 189.258 2.845 0 40 AFAB CC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 3134313 YLYNQLVPKXDCGA-LLVKDONJSA-N 192.258 2.660 0 40 AFAB Cc1ccc(CNCC(C)C)s1 4657472 WSQUNPHJIMWQDV-UHFFFAOYSA-N 183.320 2.802 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1ccccc1C 20392096 OUOGZHIFYZWRMC-VXGBXAGGSA-N 174.243 2.688 0 40 AFAB Cc1ccc([C@H]2CCC(=O)C2)cc1 32006748 FVEIGRRGQJZYTD-NSHDSACASA-N 174.243 2.832 0 40 AFAB Cc1ccc([C@@](C)(O)C2CC2)c(C)c1 55235379 FKQZEYYELZXAJE-ZDUSSCGKSA-N 190.286 2.921 0 40 AFAB C[C@H](N)[C@@H]1C[C@H]1c1cccc(Cl)c1 242648576 RBMUGDYILSYZJC-SWPVVBRQSA-N 195.693 2.791 0 40 AFAB Clc1snnc1-c1ccccc1 168292 SQCPDDVZJOHPAZ-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCC[C@@]1(C)OCC(C)(C)[C@H](C)O1 1672115 JZJJAIRWNRXTKR-ONGXEEELSA-N 186.295 2.964 0 40 AFAB CC(C)CCc1ccccc1O 1692496 QJQIVZBVEBCTKR-UHFFFAOYSA-N 164.248 2.981 0 40 AFAB CCCOC(=O)c1ccc(C)cc1 4430198 LRNBWFXCDULFQF-UHFFFAOYSA-N 178.231 2.562 0 40 AFAB CC(=O)OC[C@@H]1CC[C@@H](C)C[C@H]1C 4811363 KLSKYUJILONZTN-KKZNHRDASA-N 184.279 2.622 0 40 AFAB CCCC[C@H](O)CC(C)C 5821708 BIAVIOIDPRPYJK-VIFPVBQESA-N 144.258 2.584 0 40 AFAB biogenic,in-vitro CC[C@H](C)NCCc1ccccc1F 19912819 YJHHTABTMSFBET-JTQLQIEISA-N 195.281 2.756 0 40 AFAB CC(C)C[C@@H]1CCCC[C@H]1O 22017947 IKYSUHQDDSDEHS-VHSXEESVSA-N 156.269 2.584 0 40 AFAB Fc1cccc2nc(Cl)oc12 34553049 USZLFNXVGKQFGW-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB CCOC(=N)Cc1cccc(Cl)c1 37928018 CIQYNTXIPUFCSL-UHFFFAOYSA-N 197.665 2.896 0 40 AFAB CN[C@@H]1CCC[C@@H]1c1ccccc1 60715908 JSVNXKJFTDTWRE-VXGBXAGGSA-N 175.275 2.542 0 40 AFAB COc1ccc(C)cc1[Si](C)(C)C 199088632 AEYAHLBMFVWRDT-UHFFFAOYSA-N 194.350 2.549 0 40 AFAB CCCCC[C@@](C)(O)C(C)C 2508045 AWHYRPPRRQITHX-SNVBAGLBSA-N 158.285 2.974 0 40 AFAB CCN(CC)Cc1ccc(C)cc1 4690638 HCJZYTOTRSBGAQ-UHFFFAOYSA-N 177.291 2.837 0 40 AFAB Cc1cc(Cl)nc2c1CCC2 12336294 JOJFZYVLQKMUQD-UHFFFAOYSA-N 167.639 2.532 0 40 AFAB CCCCSC(C)=N 17023706 NWZKYEQHBKIVDM-UHFFFAOYSA-N 131.244 2.517 0 40 AFAB CC(C)CSc1cccc(CO)c1 85537260 DTIWTISZRWQKCA-UHFFFAOYSA-N 196.315 2.927 0 40 AFAB CC[C@@H](OC(C)=O)c1ccccc1 1597436 KPUCACGWLYWKKD-LLVKDONJSA-N 178.231 2.701 0 40 AFAB in-vitro C[C@H]1C=CCC(C)(C)C1 1699424 CBERVMGFVLWZSU-QMMMGPOBSA-N 124.227 2.999 0 40 AFAB CC(=O)[C@H]1[C@H](C(C)C)CC[C@H]1C 3846079 CHJWUKMEDPBBML-MIMYLULJSA-N 168.280 2.894 0 40 AFAB Cc1cc(C)c2c(c1)C(=O)CCCO2 5724783 CPCFHNHUNWAKIZ-UHFFFAOYSA-N 190.242 2.659 0 40 AFAB in-vitro Cc1ccc2ccoc2c1 5782209 QVPSBOGQLOSHJR-UHFFFAOYSA-N 132.162 2.741 0 40 AFAB in-vitro CC(C)c1cc(C(=O)O)ccc1F 32914695 NBXNECYGNPZOBQ-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB CCC[C@@H](C(=O)O)c1cccs1 41202695 CTGUSISEJDXMDV-SSDOTTSWSA-N 184.260 2.716 0 40 AFAB Cc1ccc2c(C)cc(N)nc2c1C 72206409 VHPHTRPTXLYKOH-UHFFFAOYSA-N 186.258 2.742 0 40 AFAB Cc1cc(C(=O)C(C)C)cc(C)c1O 88120957 PQLHFMJOCTYBLN-UHFFFAOYSA-N 192.258 2.848 0 40 AFAB CC(=O)c1ccccc1C(F)F 95631346 INIFPGCZERKNSV-UHFFFAOYSA-N 170.158 2.827 0 40 AFAB CCOc1cccc(SC)c1 95729858 NGPDDQLUGIKLOT-UHFFFAOYSA-N 168.261 2.807 0 40 AFAB COc1ccc2cc(N)ccc2c1C 96528005 CFGKCKROEMAJOS-UHFFFAOYSA-N 187.242 2.739 0 40 AFAB c1ccc2c(c1)cc1n2CCCC1 97442104 RIBUJTDHWAVEMD-UHFFFAOYSA-N 171.243 2.978 0 40 AFAB CCOC(=O)c1c(C)csc1C 199681102 FWCQUEHDHGUPJA-UHFFFAOYSA-N 184.260 2.542 0 40 AFAB C=Cc1ccc2ccncc2c1 202056448 LELPWQUXFMMEKH-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB CC(C)COCc1ccnn1C(C)C 408717110 VWXGNTNPGQHWIZ-UHFFFAOYSA-N 196.294 2.637 0 40 AFAB CCN(CC)c1nc2ccccc2o1 1704892 LQGJLZVVRFSUBM-UHFFFAOYSA-N 190.246 2.674 0 40 AFAB CCCCC(=O)N1[C@@H](C)CC[C@@H]1C 1733463 TWFWYOZYUAOZBA-UWVGGRQHSA-N 183.295 2.576 0 40 AFAB CC1(C)C=Cc2ccccc2O1 1841181 SAXKWTPDZMBKSQ-UHFFFAOYSA-N 160.216 2.871 0 40 AFAB CSC1=N[C@@]2(C)CC(C)(C)[C@@H]2C1 5425559 PYTROSNKGDDCML-XVKPBYJWSA-N 183.320 2.956 0 40 AFAB CCCOc1cccc(CNCC)c1 20924851 WIIXYSGYWVAERX-UHFFFAOYSA-N 193.290 2.585 0 40 AFAB CN[C@@H](C)CCc1c(F)cccc1F 70452990 ZRKHRHKITJDTJF-QMMMGPOBSA-N 199.244 2.505 0 40 AFAB Clc1ccc2nncc(Cl)c2c1 97758951 JODYTPOPHDEHOP-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB C1=C[C@H]2CC[C@H]1ON2c1ccccc1 101172093 SWADYRHRRIXQKS-RYUDHWBXSA-N 187.242 2.525 0 40 AFAB COC(C)(C)CCC[C@@H](C)C(C)=O 2304026 UFNYBNPMNPPYNV-SECBINFHSA-N 186.295 2.807 0 40 AFAB O=C(c1ccccc1Cl)C1CC1 2514283 YWKXWPJBKVZFRV-UHFFFAOYSA-N 180.634 2.933 0 40 AFAB COC1=C[C@H](C)c2ccccc21 3848281 JQUDOQURNCFNOY-QMMMGPOBSA-N 160.216 2.791 0 40 AFAB CCCN[C@H](C)c1cccs1 19488693 QCPHSRPYXVWDCH-MRVPVSSYSA-N 169.293 2.809 0 40 AFAB CCCCN[C@@H](C)[C@@H](C)CC 20088103 JBYHEMBDJKKPBU-UWVGGRQHSA-N 157.301 2.811 0 40 AFAB C[C@H](C(=O)O)C1CCCCCC1 33487605 MWGHMUSICDHQAX-QMMMGPOBSA-N 170.252 2.678 0 40 AFAB CS[C@@H](C)c1cccc(N)c1 40908696 OSTQWAREBXRUSD-ZETCQYMHSA-N 167.277 2.693 0 40 AFAB in-vitro CCC[C@@H](C)C(OCC)OCC 43503273 BWZNJMVOWVKWOO-SECBINFHSA-N 174.284 2.822 0 40 AFAB Cc1ccc(C[C@@H](C)C(=O)O)cc1C 49669088 PNLCOKWREQQBPM-SNVBAGLBSA-N 192.258 2.567 0 40 AFAB Cc1cc(Cl)c2nc[nH]c2c1 73633903 JRMVVQXPAZBAIE-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB COc1ccc(F)c(SC)c1 90413430 PAAZJBNTRQLRRJ-UHFFFAOYSA-N 172.224 2.556 0 40 AFAB Cc1ccc([C@H](C)O)cc1Cl 95729033 YZTNSCMGPCPNBG-ZETCQYMHSA-N 170.639 2.702 0 40 AFAB Cc1ccc(C(=O)C(F)F)cc1C 95916844 PCGAEMKEFNCVQU-UHFFFAOYSA-N 184.185 2.751 0 40 AFAB CCCCc1ccc(C[C@H](C)O)cc1 96543429 HVKLDJVTBSMNHV-NSHDSACASA-N 192.302 2.953 0 40 AFAB CCCC(=O)c1ccc(F)c(OC)c1 164037425 IHISXGKDFVAJAH-UHFFFAOYSA-N 196.221 2.817 0 40 AFAB CCCCC(=O)OC1CCCC1 1584030 WODFKKJZIWGYCU-UHFFFAOYSA-N 170.252 2.662 0 40 AFAB CCOC(=O)/C(C)=C/c1ccccc1 1669410 NPEIPXJIYYHTMY-MDZDMXLPSA-N 190.242 2.653 0 40 AFAB CN(C)c1ccc([N+]#N)cc1Cl 5140621 GVVSBXXPMFLAIY-UHFFFAOYSA-N 182.634 2.891 0 40 AFAB CCCCC[C@@H](C)CC(=O)O 5973284 YKSWLQPMYFCNBG-MRVPVSSYSA-N 158.241 2.678 0 40 AFAB COc1ccc2[nH]c(C)c(C)c2c1 6068615 GZSTUEGIANKNTE-UHFFFAOYSA-N 175.231 2.793 0 40 AFAB in-vitro Cc1ccsc1C(=O)C(F)(F)F 43505058 HZOUWSAJWFSNFZ-UHFFFAOYSA-N 194.177 2.802 0 40 AFAB C=Cc1cc(F)c(F)cc1F 71790197 QZUSPILXNMOCLU-UHFFFAOYSA-N 158.122 2.747 0 40 AFAB COC(=O)C[C@@H]1CC[C@@H](C)C1(C)C 72207049 ABQFWSBMJYQFBP-BDAKNGLRSA-N 184.279 2.622 0 40 AFAB c1cncc(-c2cc3ncccc3[nH]2)c1 72398502 IWJKFHAWKFMMPK-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB NN[C@H]1CCCC[C@@H]1C1CCCCC1 104537238 MCENMTOBWFFEIS-NEPJUHHUSA-N 196.338 2.589 0 40 AFAB CCC[C@H]1N[C@H](CC)Cc2[nH]ccc21 223713768 SIILOGZEUWWECR-MWLCHTKSSA-N 192.306 2.780 0 40 AFAB Cc1cc(C(=O)O)sc1C(F)F 575629354 RVTXBDDUXXCORE-UHFFFAOYSA-N 192.186 2.692 0 40 AFAB Cc1ccc(CCNC(C)C)cc1C 1604302 UPTHMVQVSGXJQP-UHFFFAOYSA-N 191.318 2.844 0 40 AFAB CC(C)(C)Cc1cccc(C(=O)O)c1 7023197 IUXMGNJFXZOIMR-UHFFFAOYSA-N 192.258 2.973 0 40 AFAB Cc1ccccc1[C@H](O)C(F)(F)F 8324321 SXMWJABIUDHACE-QMMMGPOBSA-N 190.164 2.591 0 40 AFAB in-vitro CCCOc1cc(C)c(N)c(C)c1 39245158 ZVBAPPZCAFKUKN-UHFFFAOYSA-N 179.263 2.674 0 40 AFAB Cc1cc(F)ccc1[C@](C)(O)C1CC1 55192127 YJXFHQOLPCTTHI-GFCCVEGCSA-N 194.249 2.752 0 40 AFAB CC[C@@H](N)c1c(F)cccc1Cl 82391538 KNPHOMUTQLDOAF-MRVPVSSYSA-N 187.645 2.889 0 40 AFAB NC[C@H]1CCC[C@@H]1c1ccccc1 87939786 RNJAXIVPJQBLBF-VXGBXAGGSA-N 175.275 2.529 0 40 AFAB Oc1ccc(-n2cccc2)cc1Cl 153501 SCXXHACCWYBPFG-UHFFFAOYSA-N 193.633 2.836 0 40 AFAB CCC[C@]1(C)OCC(C)(C)[C@H](C)O1 1672116 JZJJAIRWNRXTKR-GXSJLCMTSA-N 186.295 2.964 0 40 AFAB C[C@H]1CCO[C@](C)(c2ccccc2)O1 1677979 IEMPCBXAXIHJBR-JQWIXIFHSA-N 192.258 2.685 0 40 AFAB CCOc1ccnc2ccccc12 5114907 NBAWYUCPNKZTER-UHFFFAOYSA-N 173.215 2.634 0 40 AFAB CSC1=N[C@@]2(C)CC(C)(C)[C@H]2C1 5425553 PYTROSNKGDDCML-XCBNKYQSSA-N 183.320 2.956 0 40 AFAB Cc1ccc(C)c2c1C[C@@H](C)C2=O 21982603 VQSFHZJBTTWXIS-SECBINFHSA-N 174.243 2.678 0 40 AFAB CCOC(=O)c1ccc(SC)cc1 34278803 URNLGRVTEGNSHT-UHFFFAOYSA-N 196.271 2.585 0 40 AFAB COc1cccc2cc(O)ccc12 34413480 HKLUQGYAKFXFEO-UHFFFAOYSA-N 174.199 2.554 0 40 AFAB CCC[C@@H](O)c1ccc(OC)c(F)c1 36157143 WHYACCCZSTVOTE-SNVBAGLBSA-N 198.237 2.668 0 40 AFAB CN[C@@H](C)CCc1cccc(Cl)c1 38000987 YQPBSBFIEZUBMH-VIFPVBQESA-N 197.709 2.881 0 40 AFAB Fc1cc2ncoc2cc1Cl 62498577 JHCJQMITGIYORL-UHFFFAOYSA-N 171.558 2.620 0 40 AFAB C[C@H](c1ccccc1)[C@H]1CCCN1 72207992 CGEFMKSWZUCNDG-ZYHUDNBSSA-N 175.275 2.542 0 40 AFAB CC(C)CCN[C@@H]1CSC1(C)C 388401770 OROAUWSEVHWFEY-SECBINFHSA-N 187.352 2.516 0 40 AFAB COc1ccccc1-c1ccccc1N 333788 ZSGCLJMSDWOQAM-UHFFFAOYSA-N 199.253 2.944 0 40 AFAB in-vitro COc1ccc(SC)cc1C 409170 AIWIJSFUUKMEIC-UHFFFAOYSA-N 168.261 2.726 0 40 AFAB Cc1ccccc1CC1CCNCC1 2545004 LNNIQIBRCVWSMD-UHFFFAOYSA-N 189.302 2.537 0 40 AFAB CCC[C@H](C)CNc1cccnc1 20086098 SDVDXSAVCHKNTJ-JTQLQIEISA-N 178.279 2.930 0 40 AFAB Nc1ccccc1C(=O)C1CCCC1 34109252 CIBMIYFKYMRDBM-UHFFFAOYSA-N 189.258 2.642 0 40 AFAB in-vitro Cc1cnn(-c2cccc(Cl)c2)c1 37676752 NGSXKQICBZZDPW-UHFFFAOYSA-N 192.649 2.834 0 40 AFAB Cc1c(Cl)cccc1C(C)(C)O 75845892 YBHRPSXIGDHPST-UHFFFAOYSA-N 184.666 2.876 0 40 AFAB CC(C)C[C@@H]1CC[C@H]2C[C@@H]2C1=O 218806634 GJILVNXKPNVFRZ-GUBZILKMSA-N 166.264 2.648 0 40 AFAB CCOc1cc(F)c(C)cc1C(C)=O 953019591 DNOGLFKTVWZARR-UHFFFAOYSA-N 196.221 2.735 0 40 AFAB O=C(O)c1cc(F)cc2ccsc12 1083812869 JMRBIRXXBDOZGM-UHFFFAOYSA-N 196.202 2.739 0 40 AFAB C[C@@]12Nc3ccccc3[C@]1(C)CCO2 804411 VMUKXPKOVINFFM-RYUDHWBXSA-N 189.258 2.506 0 40 AFAB Cc1nc(N)c(-c2ccccc2)s1 1625005 HGQCFPLZGCHBBY-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB in-vitro CC[C@H](C)C(C)(O)[C@H](C)CC 2166518 HTUFXQFRZKIOBH-ULKQDVFKSA-N 158.285 2.830 0 40 AFAB CC(C)[C@H]1CC[C@@H](C)CCN1C 4801976 RYTGNQQRMITKOV-GHMZBOCLSA-N 169.312 2.763 0 40 AFAB CCCCC/C=C\CC(=O)O 14614420 ZBPYTVBKHKUNHG-SREVYHEPSA-N 156.225 2.598 0 40 AFAB O=C(C1CCCCC1)C1CC1 17766553 HZRHGOMCJOCIPT-UHFFFAOYSA-N 152.237 2.546 0 40 AFAB in-vitro S=c1[nH]ccn1C1CCCC1 20581282 VDALIJNEOCIQEA-UHFFFAOYSA-N 168.265 2.661 0 40 AFAB Cc1csc(C2(N)CCCCC2)n1 33487396 BLKYVFHZDBEFQD-UHFFFAOYSA-N 196.319 2.570 0 40 AFAB CO[C@H](C)c1ccc(C(C)=O)cc1 72219864 NPWBHZPWICFNAV-SECBINFHSA-N 178.231 2.597 0 40 AFAB CCc1sc([C@@H](C)N)cc1C 83254997 YNLKXFLDVCEWTJ-SSDOTTSWSA-N 169.293 2.639 0 40 AFAB in-vitro C1C[C@H]2C[C@H]1[C@@H]1CC[C@@H]2C1 105027363 RKBXEEWDGKTVPH-BECAKDQMSA-N 136.238 2.833 0 40 AFAB CC(C)(C(=O)O)C1CCC(F)CC1 221373001 ZBHYYFWRESNMNJ-UHFFFAOYSA-N 188.242 2.626 0 40 AFAB CC(C)[C@@H](F)COc1ccccc1N 256051809 KOMILSMVAYTKQI-VIFPVBQESA-N 197.253 2.642 0 40 AFAB Cc1cc(Cl)c2cccc(O)c2n1 2583918 BVZOKIGKGBZTOU-UHFFFAOYSA-N 193.633 2.902 0 40 AFAB CC[C@@H](C)N1O[C@H]1c1ccccc1 4995525 XYLPXNDCDLIPNF-BVAQLPTGSA-N 177.247 2.731 0 40 AFAB Cc1cccc2c1NCCCC2 34617151 ZYGNHCJTMJDLJA-UHFFFAOYSA-N 161.248 2.743 0 40 AFAB CC(C)CCC(=O)c1ccccn1 38234481 NMGCJJJARKYTJK-UHFFFAOYSA-N 177.247 2.701 0 40 AFAB Cc1cc(N)cc(C)c1Cl 39218312 MSICOAYELJUIIN-UHFFFAOYSA-N 155.628 2.539 0 40 AFAB in-vitro Clc1ccc(N2CCCCC2)cn1 62465378 UNAVOJAZIXUCHC-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB Cc1cc(O)cc(C(F)(F)F)c1 66309485 VOOZRDXCKRUKTQ-UHFFFAOYSA-N 176.137 2.719 0 40 AFAB CCCn1ccc([C@@H](C)NC(C)C)c1 78405996 LAEXCMNDWLKIQO-LLVKDONJSA-N 194.322 2.957 0 40 AFAB CC(=O)c1cc2c(s1)CCCC2 79068539 OOVKGAIPPWKBGJ-UHFFFAOYSA-N 180.272 2.830 0 40 AFAB in-vitro Cc1cc(Cl)ccc1C(C)(C)O 95739222 PGLBHDUHDFNQBH-UHFFFAOYSA-N 184.666 2.876 0 40 AFAB Oc1ccc2sc(Cl)nc2c1 96032066 FRDSHQZDOILCIX-UHFFFAOYSA-N 185.635 2.655 0 40 AFAB C/C=C/C(F)(F)C(F)(F)F 98210400 AMQHXBCJRDLWGV-NSCUHMNNSA-N 160.085 2.760 0 40 AFAB CN(C)CCC1=CC[C@@H]2C[C@@H]1C2(C)C 100993314 VDWWSWVFXKVAHE-NEPJUHHUSA-N 193.334 2.931 0 40 AFAB C1CN[C@@H](C[C@@H]2C[C@H]3CC[C@H]2C3)C1 101271523 BMNFIOJZHXIOJO-FIQHERPVSA-N 179.307 2.565 0 40 AFAB in-vitro O=C1CCCC[C@H]1[C@@H]1CCCCC1=O 492495 YFUSQWHVEGGTDW-UWVGGRQHSA-N 194.274 2.505 0 40 AFAB CC(=O)c1cc(C)cc(Cl)c1O 1594111 XJSBYHFWKLPSOT-UHFFFAOYSA-N 184.622 2.557 0 40 AFAB CCCC[C@H](CC)C1OCCCO1 1696860 BEAQPDAQIMDHNS-JTQLQIEISA-N 186.295 2.966 0 40 AFAB CN1CCC=C1c1c[nH]c2ccccc12 3468889 JJQQCJILGZKAJJ-UHFFFAOYSA-N 198.269 2.844 0 40 AFAB CC(C)COc1ccccc1[C@@H](C)N 22220431 ZZDNJHCEKZHJPI-SNVBAGLBSA-N 193.290 2.741 0 40 AFAB Fc1cccc(NCC2CC2)c1 37118300 XWCNWKDLEUGRQP-UHFFFAOYSA-N 165.211 2.648 0 40 AFAB CC[C@@H](C)n1cc(Cl)cn1 47474209 YRQSBDOWXVRSIK-ZCFIWIBFSA-N 158.632 2.508 0 40 AFAB CC[C@H](O)c1ccc(Cl)cc1F 62785578 YCJICBFLMMWAGY-VIFPVBQESA-N 188.629 2.923 0 40 AFAB in-vitro N[C@@H](CC1CC1)c1cccc(F)c1 78677954 QMZSMQKAKFQTBB-NSHDSACASA-N 179.238 2.626 0 40 AFAB [C-]#[N+]c1cccc(C)c1 100108325 PWGXNGSDQHRHCZ-UHFFFAOYSA-N 117.151 2.546 0 40 AFAB CCN(CC)[C@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106587012 WSNIIOHKULYGRI-NAWOPXAZSA-N 193.334 2.763 0 40 AFAB Fc1ccc(F)c(C2=NCCC2)c1 116152337 QIZHVCUPPAMGIW-UHFFFAOYSA-N 181.185 2.548 0 40 AFAB C[C@H]1CCC[C@H](C(=O)O)C1(C)C 200346143 GYRWYFATYQRIOB-JGVFFNPUSA-N 170.252 2.533 0 40 AFAB CC(=O)[C@H]1C[C@@H]1c1cccc(F)c1C 218695367 UDQLWKHIOAJZIX-GHMZBOCLSA-N 192.233 2.827 0 40 AFAB CCn1c(C=O)ccc1CCC(C)C 226024561 CDMSAROEKXCLNC-UHFFFAOYSA-N 193.290 2.909 0 40 AFAB CC(C)(C)[C@H]1CC[C@@](C)(O)CC1 263583675 SSIUIKNPZLRZLO-JGZJWPJOSA-N 170.296 2.974 0 40 AFAB CC(C)CC[C@@H](C)NC1CSC1 379310954 DNMRHAACUQDIFG-SECBINFHSA-N 187.352 2.516 0 40 AFAB C[C@@H]1CC[C@@H](CC(=O)O)C1(C)C 1626990 ZSIJHYWOSUSCDZ-SFYZADRCSA-N 170.252 2.533 0 40 AFAB CCCCC(=O)NC1CCCCC1 1720143 JDGRQVUDURNFLX-UHFFFAOYSA-N 183.295 2.626 0 40 AFAB CCSc1nc2ccccc2o1 1866970 VLYGQQAMXQYBAC-UHFFFAOYSA-N 179.244 2.940 0 40 AFAB Nc1ccccc1-c1cccc(O)c1 2528955 KSSVUZSZSWEDMN-UHFFFAOYSA-N 185.226 2.641 0 40 AFAB CCCC[C@H](CC)[C@@H]1OC[C@H](C)O1 4124560 LCLAMHROTUWUDE-GARJFASQSA-N 186.295 2.964 0 40 AFAB CSc1nc2cc(Cl)ccc2[nH]1 9205005 ZYJPSJQXODTXBZ-UHFFFAOYSA-N 198.678 2.938 0 40 AFAB OCc1ccc2c(c1)Cc1ccccc1-2 19075565 NVRRCUVMHFKHCL-UHFFFAOYSA-N 196.249 2.750 0 40 AFAB COc1cccc([C@@H](N)C(C)(C)C)c1 37467022 HXAMELDWELSLFF-LLVKDONJSA-N 193.290 2.741 0 40 AFAB OCCc1ccc(F)c2ccccc12 44379824 JFGLDUGPWVVKEF-UHFFFAOYSA-N 190.217 2.514 0 40 AFAB CN[C@H]1CCCCCC[C@H]1OC(C)C 62711990 FSUACZLXQIXPMZ-NWDGAFQWSA-N 199.338 2.722 0 40 AFAB O=C(c1c(F)cccc1F)C1CC1 69758955 KTEHGKPRELXXDO-UHFFFAOYSA-N 182.169 2.558 0 40 AFAB CC(C)[C@@H]1C[C@H](O)c2ccccc21 82618527 UAUSFZLVYDLYSY-RYUDHWBXSA-N 176.259 2.863 0 40 AFAB O[C@H]1CC[C@@]23CCCC[C@]2(CC3)C1 101036664 GKVCHKMWBWGAAV-TUAOUCFPSA-N 180.291 2.872 0 40 AFAB C[C@@H](NO)C12CC3CC(CC(C3)C1)C2 104528052 MYRPSUXUTIGXBP-AAWJQDODSA-N 195.306 2.570 0 40 AFAB CC[C@@H](C)NC1CCC(C)CC1 19881884 AXCSAFQXFKHKLF-HSOILSAZSA-N 169.312 2.953 0 40 AFAB Cc1ccc(CN[C@H](C)C(C)C)o1 20306230 JJERUQCXCYOHIK-SNVBAGLBSA-N 181.279 2.722 0 40 AFAB CC[C@H](O)Cc1cccc(Cl)c1 32007802 HRCPGRKVZIKLOE-JTQLQIEISA-N 184.666 2.653 0 40 AFAB CC(C)C(=O)c1cc(F)cc(F)c1 41202550 PRCOWJDXECZIOZ-UHFFFAOYSA-N 184.185 2.804 0 40 AFAB CC(C)CCNc1cnn(C(C)C)c1 61682482 ZYJBYCPTBIHWNE-UHFFFAOYSA-N 195.310 2.922 0 40 AFAB CC[C@H](CCOC)CNC1CCCC1 85396313 DNZGCYKCKREYKL-LLVKDONJSA-N 199.338 2.581 0 40 AFAB CCCCn1c(CO)ccc1CCC 226025921 OWQJBUUQFQUKRA-UHFFFAOYSA-N 195.306 2.733 0 40 AFAB COC[C@H](C)CC(=O)c1ccccc1 1696869 PLENJYMJMFDBMH-SNVBAGLBSA-N 192.258 2.542 0 40 AFAB CN(C)CCC1=CC[C@H]2C[C@@H]1C2(C)C 4800754 VDWWSWVFXKVAHE-RYUDHWBXSA-N 193.334 2.931 0 40 AFAB CCCC1(C)Oc2ccccc2O1 4956405 SCQGDCBYHMSXAH-UHFFFAOYSA-N 178.231 2.974 0 40 AFAB CC(=O)c1cc2cc(C)ccc2o1 20389942 HWQKNXIRUNXZTO-UHFFFAOYSA-N 174.199 2.944 0 40 AFAB CN[C@H](C)c1cccc(Cl)c1 22218387 IYUOJXAYGDGASL-SSDOTTSWSA-N 169.655 2.620 0 40 AFAB CC[C@H](C)CCOC(=O)C(C)C 33607757 LZNMQJJPLLZBLG-VIFPVBQESA-N 172.268 2.622 0 40 AFAB CC[C@](C)(O)c1ccc(C)c(C)c1 50014243 LFXJJFFSJYCESG-LBPRGKRZSA-N 178.275 2.921 0 40 AFAB Cc1ccc([C@@](C)(O)C2CC2)cc1C 53303562 IZVAQIODUYKHDL-ZDUSSCGKSA-N 190.286 2.921 0 40 AFAB NC[C@@H]1CCC[C@@H](CC(F)(F)F)C1 76636443 AONSPWXCOBUBQB-HTQZYQBOSA-N 195.228 2.704 0 40 AFAB CCCn1cc(C(C)C)cc1C=O 78404726 IOVWWQDNMURBKN-UHFFFAOYSA-N 179.263 2.834 0 40 AFAB CC(C)(C)OC(=O)[C@@H]1CC=CCC1 84888930 PCPNNGDBPVWDDF-SECBINFHSA-N 182.263 2.684 0 40 AFAB CCCOc1ccc(F)cc1S 95732530 UUHBAWYHGVYFIE-UHFFFAOYSA-N 186.251 2.903 0 40 AFAB Cc1nc2cccc(F)c2s1 95936011 LHHIFDCGFBFLOJ-UHFFFAOYSA-N 167.208 2.744 0 40 AFAB [C-]#[N+]c1ccc2ncccc2c1 100760033 IORFHDJFIDMFQH-UHFFFAOYSA-N 154.172 2.786 0 40 AFAB Cc1c(C)c(C)c2nsnc2c1C 231529 SPDOODVVIKUTCF-UHFFFAOYSA-N 192.287 2.925 0 40 AFAB CCC(=O)CCc1ccc(OC)cc1 1571217 WPUNQPSBPCNUGM-UHFFFAOYSA-N 192.258 2.607 0 40 AFAB CC(C)CCCCCC(=O)O 2012819 XZOYHFBNQHPJRQ-UHFFFAOYSA-N 158.241 2.678 0 40 AFAB in-vitro COc1ccc2sccc2c1 2385507 YUCSRVKBVKJMNH-UHFFFAOYSA-N 164.229 2.910 0 40 AFAB CCOc1ccc([C@@H](C)N)cc1Cl 3705382 ADYWYQLLICBYQR-SSDOTTSWSA-N 199.681 2.758 0 40 AFAB CCCCNc1ccc(OC)cc1 19964876 OYKKYEHDNXYDHS-UHFFFAOYSA-N 179.263 2.907 0 40 AFAB CC[C@H](C(=O)O)c1ccccc1Cl 41209561 HXXSYUKBUWEHOV-ZETCQYMHSA-N 198.649 2.918 0 40 AFAB Nc1cccc(Cc2ccccc2)c1O 57352720 VGIBLNGPSAGMFA-UHFFFAOYSA-N 199.253 2.565 0 40 AFAB Cc1ccc(F)cc1C1([C@H](C)O)CC1 95739199 LOVYAXVPYAYPBL-VIFPVBQESA-N 194.249 2.547 0 40 AFAB CCCOc1cc(C)cc(C)c1CN 96526190 ORWSKKUZSUPKLA-UHFFFAOYSA-N 193.290 2.551 0 40 AFAB CN(C)[C@@H]1C(C)(C)[C@@H]2CC[C@]1(C)C2 104076290 KLQSBXWRUJUEPJ-CKYFFXLPSA-N 181.323 2.763 0 40 AFAB Nc1cc2c(F)ccc(Cl)c2cn1 199808540 JEQCTTOGVYHWDM-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB CC(C)c1ncc(C(F)F)cn1 575629182 LUIIRMOTTAIDFM-UHFFFAOYSA-N 172.178 2.538 0 40 AFAB CC(C)(O)Cc1ccc(Cl)s1 334306 UHDFIMZUODPLSL-UHFFFAOYSA-N 190.695 2.715 0 40 AFAB CCCC1(C)OCC(C)(C)CO1 1693628 YVIHJMSLCZGXLX-UHFFFAOYSA-N 172.268 2.576 0 40 AFAB CC[C@H](O)Cc1ccc(Cl)cc1 1695173 DJUHTKQPVMDXCE-JTQLQIEISA-N 184.666 2.653 0 40 AFAB CCCC(F)=C(F)F 2530954 LTTCXEDGGUZBNG-UHFFFAOYSA-N 124.105 2.864 0 40 AFAB CC1(C)CC(C)(C)CC(C)(N)C1 4217734 OGZQTTHDGQBLBT-UHFFFAOYSA-N 169.312 2.940 0 40 AFAB investigational Cc1sc(C)c2c1CCCC2=O 4342638 HYCRZWWNQKLDKT-UHFFFAOYSA-N 180.272 2.884 0 40 AFAB in-vitro CCCCn1c(C)c(C)[nH]c1=S 14093432 AWSAKJFXJHSTQQ-UHFFFAOYSA-N 184.308 2.963 0 40 AFAB CC(C)c1ccc2ncc(N)cc2c1 33464497 MWDVANMNBRFDMP-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB C[C@@H]1CCCN1Cc1ccccc1 36404398 PABZWDUKSBQYMP-LLVKDONJSA-N 175.275 2.671 0 40 AFAB CN[C@@H](C)CCc1ccccc1Cl 38000991 VQZFGDPENFZWBI-VIFPVBQESA-N 197.709 2.881 0 40 AFAB C[C@@H]1CC[C@H](N)c2ccccc21 83255025 HPLRBWQBQGXWTA-KCJUWKMLSA-N 161.248 2.584 0 40 AFAB in-vitro Cc1cc(C)c(CN)c(OC(C)C)c1 96526187 VKJYMQQAQNSXLZ-UHFFFAOYSA-N 193.290 2.549 0 40 AFAB Cc1cnc(CC(C)C)nc1Cl 96529017 CQOCRCFZFNVTBJ-UHFFFAOYSA-N 184.670 2.637 0 40 AFAB CC1=CCC2(COC(C)OC2)[C@@H](C)C1 238612 IDESPEIRNJTAMU-UNXYVOJBSA-N 196.290 2.742 0 40 AFAB biogenic CCCNc1ccc(OC)cc1 19964875 VWHRAMREUFUBHS-UHFFFAOYSA-N 165.236 2.517 0 40 AFAB C[C@H](NC1CC1)c1ccc(F)c(F)c1 22148484 TVSRSAQNSZJCFL-ZETCQYMHSA-N 197.228 2.778 0 40 AFAB CCC[C@](C)(O)c1ccccc1OC 37380236 XZQBMYHMGYLKGJ-LBPRGKRZSA-N 194.274 2.703 0 40 AFAB C[C@H](C[C@@H]1CCNC1)c1ccccc1 42784186 MKUNJVRWICYWMC-NEPJUHHUSA-N 189.302 2.790 0 40 AFAB CN1CCCC[C@H]1c1cccs1 72221649 NWEJXNGPOVZWSU-VIFPVBQESA-N 181.304 2.905 0 40 AFAB C=Cc1cnc(SC)c(C)c1 72222002 MMNOBDIYVOLTTI-UHFFFAOYSA-N 165.261 2.755 0 40 AFAB CSc1c(Cl)cccc1C=O 90411198 DMYQUIJZJIYZOV-UHFFFAOYSA-N 186.663 2.874 0 40 AFAB CCc1c[nH]c2cc(F)ccc12 96029511 CJTSVDGYLPWOBQ-UHFFFAOYSA-N 163.195 2.869 0 40 AFAB CCC[C@@]1(CCN)CCOC(C)(C)C1 96113684 FFKFZVBZDLZVDJ-GFCCVEGCSA-N 199.338 2.711 0 40 AFAB biogenic N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 100252343 YESNBFAEPGJCQQ-RVMXOQNASA-N 187.286 2.527 0 40 AFAB O=C(O)c1cc(-c2ccco2)cs1 26459464 KVJJUAZCQZTQPJ-UHFFFAOYSA-N 194.211 2.706 0 40 AFAB CC(C)[C@H](C(=O)O)c1ccccc1F 32009339 HJSXENHAVLBVTQ-JTQLQIEISA-N 196.221 2.650 0 40 AFAB in-vitro CC[C@@H](O)c1ccc(C)c(F)c1 37465465 ZZCGKYXNTIQVJM-SNVBAGLBSA-N 168.211 2.578 0 40 AFAB COc1ccc2ccc(C=O)cc2c1 39119980 MLFCHYYDLUDPLW-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB CCOc1ccc([C@@](C)(O)CC)cc1 55191817 GEWUVBCWIFXDOW-LBPRGKRZSA-N 194.274 2.703 0 40 AFAB Cc1cc(Cl)ncc1C1=NCCC1 72217821 NHRBZPYGFLVPHW-UHFFFAOYSA-N 194.665 2.626 0 40 AFAB FC(F)(F)Oc1ccnc(Cl)c1 82162603 FDLBKOZVASUZBU-UHFFFAOYSA-N 197.543 2.634 0 40 AFAB Cc1cnc(N2CCC(C)CC2)s1 306690331 MCACHKPGJXGJJL-UHFFFAOYSA-N 196.319 2.688 0 40 AFAB CCc1cc(CC)n(C2CCC2)n1 871942818 ONYTYNMGZRHFKF-UHFFFAOYSA-N 178.279 2.733 0 40 AFAB CCc1c[nH]c2ccccc12 1565264 GOVXKUCVZUROAN-UHFFFAOYSA-N 145.205 2.730 0 40 AFAB in-vitro CC(C)[C@@H]1ON1[C@@H](C)c1ccccc1 6442821 ANHGNQVTXYRZKT-QDYONFDCSA-N 191.274 2.977 0 40 AFAB C[C@H](N)[C@H]1C[C@@H]1c1ccccc1Cl 20391900 UKRJLUKQGRFAPQ-FXBDTBDDSA-N 195.693 2.791 0 40 AFAB CCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 32819492 XFSQJLPTFQUVBE-QWRGUYRKSA-N 195.306 2.578 0 40 AFAB CCCC(=O)c1ccc(O)c(C)c1 41200375 NUBIDDDRLIKEEM-UHFFFAOYSA-N 178.231 2.683 0 40 AFAB CCOc1cccc2scnc12 45237439 WQJKBLBBLUDZEW-UHFFFAOYSA-N 179.244 2.695 0 40 AFAB CC[C@@H](O)c1ccc(F)c(Cl)c1 62791942 VOLAAQVGXUCXRI-SECBINFHSA-N 188.629 2.923 0 40 AFAB Cc1ccccc1OCc1ccncc1 70256224 PXPKHXWTUOGILF-UHFFFAOYSA-N 199.253 2.969 0 40 AFAB Cc1cc(NCC2CC2)ccc1O 148192016 FBKBMINAKOQFPW-UHFFFAOYSA-N 177.247 2.523 0 40 AFAB CC(C)=C[Si](C)(C)C 195779699 FIYMKEJWRYEFQI-UHFFFAOYSA-N 128.291 2.830 0 40 AFAB Cc1cc(-c2csc(N)c2)ccn1 256054470 WLEQFFPMDSYXSW-UHFFFAOYSA-N 190.271 2.701 0 40 AFAB Clc1ccc2c(c1)NC=CC2 584578712 PPRPSTWNLOPRKN-UHFFFAOYSA-N 165.623 2.822 0 40 AFAB CC(C)Nc1ncnc2sccc12 115950 FOXXEUOTDZHUHS-UHFFFAOYSA-N 193.275 2.512 0 40 AFAB O=CO[C@@H]1CC[C@H]2CCCC[C@H]2C1 2023282 NMFWOBQDDWFAAB-OUAUKWLOSA-N 182.263 2.518 0 40 AFAB C/C=C(/C)CC[C@](C)(O)CC 17146798 AFRHFYJZKMQWQJ-HYHWUIIZSA-N 156.269 2.894 0 40 AFAB CC[C@@H](C)Oc1cccc(NC)c1 19737660 IZBXQFUTDVLWRK-SECBINFHSA-N 179.263 2.906 0 40 AFAB in-vitro CN(C)C(=O)c1cccc2ccccc12 32192395 QOTWSCXRKFJOAW-UHFFFAOYSA-N 199.253 2.542 0 40 AFAB CC(C)N[C@H](C)C1CCCCC1 37186255 NPPZYRYJLGDVAJ-SNVBAGLBSA-N 169.312 2.953 0 40 AFAB C[C@H]1C[C@@H](C)[C@@H](C)[C@@H]1C 80052568 INYXDKODFMWKER-BZNPZCIMSA-N 126.243 2.935 0 40 AFAB CC/C=C\[C@@H](C)CC 83314640 YMNTZRCUPAYGLG-UAPHAKCISA-N 112.216 2.999 0 40 AFAB Cc1sccc1-c1csc(N)n1 96124451 DAQOPZCSJYLMDB-UHFFFAOYSA-N 196.300 2.762 0 40 AFAB NN[C@@H]1CCCC[C@@H]1C1CCCCC1 104537250 MCENMTOBWFFEIS-VXGBXAGGSA-N 196.338 2.589 0 40 AFAB Nc1cc2cnc(Cl)cc2s1 238630231 WXIXDZSXLIUDQV-UHFFFAOYSA-N 184.651 2.532 0 40 AFAB CCCc1nc2ccccc2n1C 389389 FOBAORYUGLRZPQ-UHFFFAOYSA-N 174.247 2.526 0 40 AFAB in-vitro CCCCCC1OCC(C)(C)CO1 1602679 CGNHGBLPANXVRL-UHFFFAOYSA-N 186.295 2.966 0 40 AFAB CCCC(=O)Nc1ccccc1C 1867054 CTKWAPPTXSVBQK-UHFFFAOYSA-N 177.247 2.734 0 40 AFAB CCC[C@@H](O)C(CC)CC 2528296 TVEJPDXJKNOLDQ-SECBINFHSA-N 144.258 2.584 0 40 AFAB CC(C)CSc1cncc(O)c1 34222788 RQIMUIYLWUQQIJ-UHFFFAOYSA-N 183.276 2.535 0 40 AFAB CCOc1ccc(C2CC2)cc1 39252067 YXNVYZYRKHOSDJ-UHFFFAOYSA-N 162.232 2.963 0 40 AFAB COC[C@@H](C)Nc1ccc(C)cc1F 53172803 MNIAJYADVOERJS-SECBINFHSA-N 197.253 2.581 0 40 AFAB C=C(C)c1ccc(C(=O)O)c(F)c1 148275236 PLVIVAVKWRCEDB-UHFFFAOYSA-N 180.178 2.557 0 40 AFAB FC(F)(F)[C@@H]1CC[C@@H]2CCO[C@H]2C1 252515464 KGYQVWICQSMRJJ-PRJMDXOYSA-N 194.196 2.754 0 40 AFAB CC(C)COCc1ccn(C(C)C)n1 408715607 WWIKTYUMQVRXAJ-UHFFFAOYSA-N 196.294 2.637 0 40 AFAB C[C@@H]1C[C@@H](c2ccccc2)CCN1 1662169 IVPJZROSRBWYLS-PWSUYJOCSA-N 175.275 2.542 0 40 AFAB in-vitro Cc1ccc(CC(F)F)cc1 1726695 WSRTWYVTNBXADX-UHFFFAOYSA-N 156.175 2.803 0 40 AFAB Cc1cccc(-c2ccc(N)cn2)c1 2563852 FARJRMPIURHXHX-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCCCS/C=C\C(=O)OCC 5328414 WZXZMHBVQOKFSD-VURMDHGXSA-N 188.292 2.597 0 40 AFAB CC(C)(C)CC(=O)N1CCCCCC1 5496014 MGDPVJCSGVEQEC-UHFFFAOYSA-N 197.322 2.825 0 40 AFAB COc1ccccc1-c1ccccn1 13209228 DXYPUBAVJUPMKO-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB CCCNc1ccccc1OC 19902083 KOVTYTLFAROKNZ-UHFFFAOYSA-N 165.236 2.517 0 40 AFAB CCC[C@@H](O)Cc1ccccc1F 37465524 LYDQLGIDWBPCMB-SNVBAGLBSA-N 182.238 2.529 0 40 AFAB Cn1cc(C=O)c2cccc(Cl)c21 58823862 YUUPHJABEBYLPX-UHFFFAOYSA-N 193.633 2.644 0 40 AFAB CC(C)c1ccc2[nH]c(=O)ccc2c1 62323060 LVHDZLMYOWBAKZ-UHFFFAOYSA-N 187.242 2.652 0 40 AFAB Fc1ccc2c(c1)C=CCC2 71259686 WDWSBTOBDAWTMK-UHFFFAOYSA-N 148.180 2.785 0 40 AFAB Brc1ccc2conc2c1 95709623 XFJAECNYWJDKBG-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB in-vitro C[C@@H]1CC[C@H]1CNc1cccnc1 256052817 OUKZCGFBHHGXPQ-ZJUUUORDSA-N 176.263 2.540 0 40 AFAB O=C(O)C=Cc1cccc2ccccc12 1857775704 WPXMLUUYWNHQOR-UHFFFAOYSA-N 198.221 2.938 0 40 AFAB c1ccc(NCc2ccccn2)cc1 798244 FTCFXBBBKDOQJA-UHFFFAOYSA-N 184.242 2.694 0 40 AFAB in-vitro CC(C)(N)CC1CCCCC1 968299 KZVACGSZWDLFHD-UHFFFAOYSA-N 155.285 2.694 0 40 AFAB CCSc1ncc(C)c(Cl)n1 1711365 PHKSIZQWMQKMPG-UHFFFAOYSA-N 188.683 2.550 0 40 AFAB Nc1ccccc1SC(F)F 3440473 VNYLLNCVORSDAC-UHFFFAOYSA-N 175.203 2.584 0 40 AFAB in-vitro CC(C)(C)c1nc2ccc(N)cc2o1 31899403 VMMMPJQSGONHLP-UHFFFAOYSA-N 190.246 2.708 0 40 AFAB CNC(=O)C1CCC(C(C)(C)C)CC1 33026367 SFWVQCMQLJXSSA-UHFFFAOYSA-N 197.322 2.585 0 40 AFAB CC(=O)[C@H](C)SCc1ccccc1 34980587 NCTDKJLBYUDNQZ-JTQLQIEISA-N 194.299 2.897 0 40 AFAB C=CC(=O)Nc1ccc(Cl)cc1F 36334656 SHYJQFIZHATPOR-UHFFFAOYSA-N 199.612 2.604 0 40 AFAB O=C(O)[C@@H]1CC[C@H](c2ccccc2)C1 43019516 IWOLSKRVZNXDNU-WDEREUQCSA-N 190.242 2.655 0 40 AFAB in-vivo Cc1cc(C2=NCCC2)c[nH]c1=S 72218241 LPUVCBKWWIHMTG-UHFFFAOYSA-N 192.287 2.636 0 40 AFAB CO[C@@H](C)CCC(=O)c1ccccc1 91366115 WXAMMBLLEGRMRG-JTQLQIEISA-N 192.258 2.684 0 40 AFAB Cc1ccc(C=O)c(OC(C)C)c1C 95095156 JXNVSMLSJASVHW-UHFFFAOYSA-N 192.258 2.903 0 40 AFAB CCCC(=O)OC[C@H]1C[C@H]2C=C[C@H]1C2 100281104 GMMOMXGQRJDWIS-GARJFASQSA-N 194.274 2.542 0 40 AFAB CC(C)OC(=O)c1ccccc1Cl 1586488 ZQVYNQNVFVRHMT-UHFFFAOYSA-N 198.649 2.905 0 40 AFAB OCCCCCSc1ccccc1 1596267 MASQZKOGZUBFDT-UHFFFAOYSA-N 196.315 2.941 0 40 AFAB CC(C)CCC[C@H](C)CC(=O)O 2043547 DGGBNSXAFVNQJU-VIFPVBQESA-N 172.268 2.924 0 40 AFAB CCC[C@H](O)c1cccc(OC)c1 4071874 VRLWWGJERFQPOY-NSHDSACASA-N 180.247 2.529 0 40 AFAB CCCCc1nc(C)cc(Cl)n1 8731073 ZABXIGOEVXQQTD-UHFFFAOYSA-N 184.670 2.781 0 40 AFAB in-vitro C/C(=C/[C@H](C)c1ccccc1)[N+](=O)[O-] 17287399 LMLHPMRQZGAIEQ-CUQRQBARSA-N 191.230 2.971 0 40 AFAB CN[C@H](c1ccc(F)cc1)C(C)C 35117351 WKCRJNJONNNPMZ-NSHDSACASA-N 181.254 2.742 0 40 AFAB in-vitro CCCOc1ccccc1[C@H](C)O 35627023 WFMRKPFMGZTMSZ-VIFPVBQESA-N 180.247 2.529 0 40 AFAB FC(F)(F)c1ccnc2cc[nH]c12 44700093 VWHIJCWEAOJGPD-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB CCC(=O)N(C)[C@H](C)c1cccs1 58357221 BRGQKUQLMBMOPQ-MRVPVSSYSA-N 197.303 2.678 0 40 AFAB CCCCC[C@@H](C)n1ccc(N)n1 71978677 KNELKQZHKTZEFN-SECBINFHSA-N 181.283 2.607 0 40 AFAB CC(=O)Sc1cc(F)ccc1C 95731023 NZUCSVBCTNZWHB-UHFFFAOYSA-N 184.235 2.773 0 40 AFAB COCCCC(F)(F)C(F)(F)F 98210569 ZVEVOWAZZGWYJM-UHFFFAOYSA-N 192.127 2.611 0 40 AFAB CC[C@@H]1C[C@H]2C=C[C@H]1C2 100278064 QHJIJNGGGLNBNJ-HLTSFMKQSA-N 122.211 2.609 0 40 AFAB O=C(c1ccccc1)[C@@H]1C2C[C@H]3C1[C@@H]3C2 100474563 QJCNHRCIFVUZNR-UVXZLIQYSA-N 198.265 2.771 0 40 AFAB Cn1ccc2ccccc2c1=S 337055 IEXYLQOPBXUDSK-UHFFFAOYSA-N 175.256 2.908 0 40 AFAB C/C=C/COc1ccc(OC)cc1 1556234 UWFCIRPRYOJCNU-ONEGZZNKSA-N 178.231 2.650 0 40 AFAB CCCCCCSC 2167290 LZRXQHHKXDXOIC-UHFFFAOYSA-N 132.272 2.930 0 40 AFAB CN[C@H](C)CCc1ccc(C)cc1 11631368 ADFCKYISZKTXKR-LLVKDONJSA-N 177.291 2.536 0 40 AFAB Cc1cc(-c2cc[nH]n2)c(C)s1 13142191 UIVURMHHAGJYAY-UHFFFAOYSA-N 178.260 2.755 0 40 AFAB CC(C)c1ccc([C@@H](C)C(=O)O)cc1 13646158 DESVPZPAXGJCGM-SECBINFHSA-N 192.258 2.998 0 40 AFAB in-vitro CC[C@H](C)Nc1ccc2c(c1)OCO2 19966360 MIUUMCUZCKSULZ-QMMMGPOBSA-N 193.246 2.626 0 40 AFAB Cc1csc(-c2cccc(O)c2)n1 26516448 RUECVXQPANCVMH-UHFFFAOYSA-N 191.255 2.824 0 40 AFAB in-vitro CN(C(=O)CC(C)(C)C)C1CCCC1 32901607 CCTLIYFRLFUUJT-UHFFFAOYSA-N 197.322 2.824 0 40 AFAB O=C(O)[C@@H]1CC12CCCCCCC2 34060925 NKXDXWMYHLNMEM-VIFPVBQESA-N 182.263 2.822 0 40 AFAB CCC/C=C\C=C\C=C\C(=O)OC 34618429 DLNQRJFVXCCDKL-WJTNUVGISA-N 180.247 2.628 0 40 AFAB in-vitro Clc1ccccc1-c1ncc[nH]1 39255674 QQXNMKDSMIXHGI-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB Clc1ccc(-c2cocn2)cc1 58519409 BVKCIMXCVGFZEN-UHFFFAOYSA-N 179.606 2.995 0 40 AFAB C[C@H](N)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350756 SYHVXOTXZPIFPO-QFOLPQNPSA-N 181.323 2.796 0 40 AFAB CC(C)c1ccc([C@H](C)O)cc1 1692766 LPWMXVJCBUKVQH-VIFPVBQESA-N 164.248 2.863 0 40 AFAB in-vitro CCCC[C@@H](CC)C(C)=O 5821715 PPKSOKLRYCVQPM-SECBINFHSA-N 142.242 2.792 0 40 AFAB CCCC(=O)[C@@H](C)CCC 20232232 SNBMNYYIKTXSST-QMMMGPOBSA-N 142.242 2.792 0 40 AFAB O=C1CCCCC[C@H]1C(F)(F)F 22014856 TXIFKBPXGOUFOF-ZCFIWIBFSA-N 180.169 2.698 0 40 AFAB CC[C@@H](C)Oc1ccc(N)cc1F 37064858 JUYTUDXINSJQTR-SSDOTTSWSA-N 183.226 2.585 0 40 AFAB CC(C)(C)n1cnc2ccccc21 75935172 NWIJKJXHRDULIU-UHFFFAOYSA-N 174.247 2.791 0 40 AFAB c1ccc2c(c1)[C@@H]1CC[C@@H]2O1 100060116 SPELXJYTVLDKGB-UWVGGRQHSA-N 146.189 2.593 0 40 AFAB COc1ccc(C2CC2)c(OC)c1 142620682 UQZXNUWCWFXFPT-UHFFFAOYSA-N 178.231 2.581 0 40 AFAB Cc1ccccc1Cc1ccc[nH]1 201694921 YVLLXYNIMWENFX-UHFFFAOYSA-N 171.243 2.914 0 40 AFAB C1=C[C@H]2C=NN(c3ccccc3)[C@@H]2CC1 242548672 LSSSRILPLSCPDU-WCQYABFASA-N 198.269 2.827 0 40 AFAB C[C@@H](Oc1cccc(Cl)c1)[C@@H]1CO1 256051309 IQAXUFQJCPICGV-XCBNKYQSSA-N 198.649 2.506 0 40 AFAB CNc1ccc2[nH]c(C)c(C)c2c1 1287692 KVYXQXDZSYBMDT-UHFFFAOYSA-N 174.247 2.826 0 40 AFAB CCc1cc(C)cc(C)c1 1699569 LMAUULKNZLEMGN-UHFFFAOYSA-N 134.222 2.866 0 40 AFAB CC(C)CC(=O)NC1CCC(C)CC1 12985036 YHITUXFYBKWVQX-UHFFFAOYSA-N 197.322 2.727 0 40 AFAB CCCCOc1cc(C)ccc1N 14629693 ZCJQXTICAKXGJO-UHFFFAOYSA-N 179.263 2.756 0 40 AFAB Cc1ccc(C)c([C@@H](N)C(C)C)c1 19971515 DLXAMPFNLVUCGO-LBPRGKRZSA-N 177.291 2.959 0 40 AFAB Oc1ccc(Oc2nccs2)cc1 37674445 GFCXHVRYLGJATR-UHFFFAOYSA-N 193.227 2.641 0 40 AFAB in-vitro CN(C(=O)C1CCC1)C1CCCCC1 40161635 GGYXZWWOJNNSJB-UHFFFAOYSA-N 195.306 2.578 0 40 AFAB COc1ccc(C(=O)CC2CC2)cc1 49729061 MZHZGLJMJAHJNN-UHFFFAOYSA-N 190.242 2.678 0 40 AFAB CCCCC[C@H](N)c1ccncc1 53817150 DDBAHZBMYJZLGA-NSHDSACASA-N 178.279 2.662 0 40 AFAB O=Cc1cnc(Cl)c2ccccc12 71256319 WSXPQRXRMAYFRU-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB OCc1cc(Cl)cc(Cl)c1F 75925956 LVQNLWVHMHEPMZ-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB in-vitro CC(C)c1ccc(C=O)c(F)c1 82667918 OMQZKHKKZQNKAH-UHFFFAOYSA-N 166.195 2.762 0 40 AFAB OCC1CC(CC2CCCCC2)C1 96511768 IROWHOIASJAQFM-UHFFFAOYSA-N 182.307 2.975 0 40 AFAB CC[C@@H](O)Cc1cccc(C)c1C 96543563 AQCPSRXNIVOAPY-GFCCVEGCSA-N 178.275 2.617 0 40 AFAB Cc1ccc(C(=O)C2CC2)c(F)c1 166518346 XFNPLDGQTGORDK-UHFFFAOYSA-N 178.206 2.727 0 40 AFAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)O)o1 4219154 AWPMLPOPHQPMJY-LVZKSCKVSA-N 192.214 2.501 0 40 AFAB in-vitro Cc1cc(Cl)cc2c1OCOC2 5649248 MGOSTEJOJYIKTM-UHFFFAOYSA-N 184.622 2.515 0 40 AFAB CC/C=C/CCO[C@H](C)OCC 5761902 PAEBAEDUARAOSG-VQCYPWCPSA-N 172.268 2.742 0 40 AFAB endogenous,in-man C[C@@H](Cc1ccc(Cl)cc1)C(=O)O 9280440 DFLJNMPGPGFGBR-ZETCQYMHSA-N 198.649 2.603 0 40 AFAB in-vitro CSc1cc(C)cc(F)c1 95729850 BVQAOSZBXPPOFS-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB NC1(c2ccc(F)c(Cl)c2)CCC1 238565596 YWBBNWDJYBQYPN-UHFFFAOYSA-N 199.656 2.817 0 40 AFAB CCCCC[C@@H](CO)CCC 2030897 YLQLIQIAXYRMDL-JTQLQIEISA-N 158.285 2.975 0 40 AFAB in-vitro CC(=O)[C@H]1C[C@@H]2[C@H](C=C1C)C2(C)C 5191895 DXLORVVCLBWYCC-GARJFASQSA-N 178.275 2.814 0 40 AFAB Oc1ccc(Cl)cc1-n1cccc1 8701971 CKHQPZFZSSRXIP-UHFFFAOYSA-N 193.633 2.836 0 40 AFAB COc1ccccc1[C@@H](C)NC(C)C 19880522 DNWPQWIXIGSMDC-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB CSCc1ccc(Cl)c(N)c1 38063597 NDOJWFPFRAPRIS-UHFFFAOYSA-N 187.695 2.785 0 40 AFAB in-vitro Clc1csc2cccnc12 39426206 ISCOVTFIOYCBDB-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB CC1(C)CCC[C@]2(CCNC2)C1 70684499 JPRJOGGBXFFTHO-NSHDSACASA-N 167.296 2.566 0 40 AFAB C[C@@H]1C[C@@H](C2CCCCC2)CCN1 82874580 FOGCBNIZVNDKET-PWSUYJOCSA-N 181.323 2.955 0 40 AFAB CC[C@@](C)(O)c1cc(C)cc(F)c1 86336361 OSJOLBBFFKSHNR-LLVKDONJSA-N 182.238 2.752 0 40 AFAB Cc1ccc(C(=O)C(F)F)cc1F 95916964 BAPYRZAUYJUJJJ-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB FC(F)OCCCC(F)(F)F 95917628 KDOCSRFXHAZNBU-UHFFFAOYSA-N 178.100 2.568 0 40 AFAB c1ccc2c(c1)[C@@H]1[C@@H]3N=N[C@H]([C@H]23)C12CC2 100349916 SQFINENWMZQWLV-DDHJBXDOSA-N 196.253 2.864 0 40 AFAB Fc1cc(C2CC2)cc(F)c1F 224219796 GTQOUORUEDDAJU-UHFFFAOYSA-N 172.149 2.981 0 40 AFAB CC(C)=C(C(=O)O)c1ccccc1F 238110124 MTROZBDRUHZEOH-UHFFFAOYSA-N 194.205 2.704 0 40 AFAB CC1(C)COCO[C@@H]1c1ccccc1 1696793 WKVXXRRUIGEJIO-LLVKDONJSA-N 192.258 2.758 0 40 AFAB COc1c(F)c(F)c(C)c(F)c1F 2526254 SQYHXODAPWFHAZ-UHFFFAOYSA-N 194.127 2.560 0 40 AFAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(N)=O 3851756 SLIAVDGEVKKHIC-KXUCPTDWSA-N 199.294 2.543 0 40 AFAB O=C(c1cc(F)ccc1F)C1CCC1 36157024 WLLFCCKIGQHFEB-UHFFFAOYSA-N 196.196 2.948 0 40 AFAB Cc1cccc(C2CC2)c1O 39059073 PRQKVXNVZPBESR-UHFFFAOYSA-N 148.205 2.578 0 40 AFAB CCCC(=O)c1ccnc(Cl)c1 43210595 BRXDZBUHDVURPP-UHFFFAOYSA-N 183.638 2.718 0 40 AFAB Cc1ccc(CC(C)(C)CN)cc1 49804177 JYVHTVRFTOHNGG-UHFFFAOYSA-N 177.291 2.522 0 40 AFAB c1ccc(N2CCc3ccccc32)nc1 57352273 WOXYXROMNIVPBC-UHFFFAOYSA-N 196.253 2.776 0 40 AFAB C1C[C@H]2C[C@@H]3CC[C@@]2(C1)C3 71785904 BWRRUOFLSXVDGW-GUBZILKMSA-N 136.238 2.977 0 40 AFAB C[C@@H]1C[C@@H](Cc2ccccc2)CCN1 82882159 OFGKRESMPJWYJJ-YPMHNXCESA-N 189.302 2.617 0 40 AFAB in-vitro CCC(=O)c1cc(C)c(O)c(C)c1C 88120894 NXJMDAWCEHRUJX-UHFFFAOYSA-N 192.258 2.910 0 40 AFAB Cc1[nH]c2ccnc(Cl)c2c1C 90373631 WPJWHKZVPLCYFL-UHFFFAOYSA-N 180.638 2.833 0 40 AFAB CCc1ccccc1[C@](C)(O)CC 95739056 AXFSUIFHUNEHCV-GFCCVEGCSA-N 178.275 2.867 0 40 AFAB Nc1ccc(-c2ccccc2)o1 100150639 ZZNXZGIKCNYQIH-UHFFFAOYSA-N 159.188 2.529 0 40 AFAB C[C@H](N)[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103635604 SYHVXOTXZPIFPO-GUDRVLHUSA-N 181.323 2.796 0 40 AFAB CC(C)(CC(=N)N)C1CCCCC1 575424833 OMHOLYAJNVBRKT-UHFFFAOYSA-N 182.311 2.919 0 40 AFAB C[C@]1(c2ccccc2)CCCC1=O 1602333 TYRYXIDSYINSHM-GFCCVEGCSA-N 174.243 2.697 0 40 AFAB O=C(O)Cc1cccc2sccc12 1641389 IFOMXIGWQFOYLA-UHFFFAOYSA-N 192.239 2.528 0 40 AFAB in-vitro C[C@@H](N)Cc1csc2ccccc12 2534119 NJJBOBSLFFUELD-MRVPVSSYSA-N 191.299 2.791 0 40 AFAB C(=C\c1ncc[nH]1)\c1ccccc1 5544362 OPHSKKPSEMOQLM-SREVYHEPSA-N 170.215 2.580 0 40 AFAB Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1C 12975044 IUFIVEDWSLNOHX-VHSXEESVSA-N 189.258 2.590 0 40 AFAB CC(C)CNC1CCC(C)CC1 19917811 BESXBPIXZAMEAQ-UHFFFAOYSA-N 169.312 2.811 0 40 AFAB CCC(=O)Cc1ccccc1C 32006114 QIQOVCNBAMBWFH-UHFFFAOYSA-N 162.232 2.517 0 40 AFAB CCC[C@H](O)c1cc(F)ccc1OC 36157156 TVCUJDSWEAXPSM-JTQLQIEISA-N 198.237 2.668 0 40 AFAB CC[C@H]1c2ccccc2N[C@H]1C 74941180 YQTHBLHVUIPAEY-DTWKUNHWSA-N 161.248 2.994 0 40 AFAB CC1(C)CCCC[C@@H]1CC(=O)O 82165221 RHVNWUGLRKWUDG-MRVPVSSYSA-N 170.252 2.678 0 40 AFAB CCCCCCN1C=CN(C)[C@@H]1C 100291730 QDIVXRBKUJDKOS-NSHDSACASA-N 182.311 2.631 0 40 AFAB Cc1ccc(C2CNC2)c2ccccc12 238479475 IFUWAUMXQAMQBA-UHFFFAOYSA-N 197.281 2.835 0 40 AFAB C[C@H](O)/C=C/c1ccc2ccccc2n1 161887 ADKSCVCKVNMDDX-PCGIRMHASA-N 199.253 2.629 0 40 AFAB biogenic Nc1ccccc1-c1ccc(C=O)cc1 1259547 FGDZXJRHSWKKPT-UHFFFAOYSA-N 197.237 2.748 0 40 AFAB in-vitro CC(C)N1CCC[C@@H]1c1cccnc1 14684435 OJOQSAUJSDBWFO-GFCCVEGCSA-N 190.290 2.627 0 40 AFAB CCCCC(=O)N1[C@@H](C)CCC[C@H]1C 18087935 HUZJPSYHYYHQHB-PHIMTYICSA-N 197.322 2.966 0 40 AFAB CCCC[C@H](N)c1cccs1 19842306 XOFHPRWKOBDSSI-QMMMGPOBSA-N 169.293 2.938 0 40 AFAB C/C(=C\C(=O)O)CCc1ccccc1 20259922 PKKDVUKRJTUHOI-MDZDMXLPSA-N 190.242 2.650 0 40 AFAB in-vitro Clc1cc(-c2cccs2)ncn1 26420741 WISVYBFTUYSGNO-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB CCN[C@@H](CC)Cc1ccc(C)cc1 37468619 HIIBPRPOERTBOZ-ZDUSSCGKSA-N 191.318 2.926 0 40 AFAB in-vitro Cc1cc(C)c(CC(C)(C)O)c(C)c1 53300656 HAFNCARZBWJVHX-UHFFFAOYSA-N 192.302 2.925 0 40 AFAB Cc1ccc(CCCC(=O)O)c(F)c1 59585660 RILSTDJMUJEKJO-UHFFFAOYSA-N 196.221 2.541 0 40 AFAB Cc1c(O)ccc(C(=O)C(C)C)c1C 88120948 HIVUGKSZQJCJGW-UHFFFAOYSA-N 192.258 2.848 0 40 AFAB CC[C@@]1(C)C[C@@H]1NC(=O)OC(C)(C)C 256050115 CSWKRFWIYLSNMU-KWQFWETISA-N 199.294 2.700 0 40 AFAB O=C1CCCc2c1oc1c2CCCC1 1690304 MIRMQDLZCUVIQF-UHFFFAOYSA-N 190.242 2.677 0 40 AFAB Cc1cc(C)c([C@H](C)N)c(C)c1 3645605 LVIICDKJNNIEQG-JTQLQIEISA-N 163.264 2.632 0 40 AFAB Clc1ccc(N2CCCC2)cc1 5161915 DPQIAEJLCJLSJK-UHFFFAOYSA-N 181.666 2.940 0 40 AFAB CCOc1ccc(NC(C)=S)cc1 5841704 LXARDFDVAUPRPX-UHFFFAOYSA-N 195.287 2.845 0 40 AFAB COC(=O)/C=C(/C)c1ccccc1C 34534465 HBKVNQGAJWYSIQ-NTMALXAHSA-N 190.242 2.571 0 40 AFAB CC[C@@](C)(O)c1ccc(C)s1 39284547 SCKMOSNGKXPFOP-SECBINFHSA-N 170.277 2.674 0 40 AFAB F[C@@H](C(F)(F)F)C(F)(F)Cl 63148492 JODPGPKOJGDHSV-PVQJCKRUSA-N 186.482 2.718 0 40 AFAB Cc1ccccc1Oc1cn[nH]c1 95095555 GZAZDNQWPWWFQW-UHFFFAOYSA-N 174.203 2.510 0 40 AFAB CCCCN1C=CC=C/C1=C\N=O 137007813 QBUJXEYAWUYRCL-MDZDMXLPSA-N 178.235 2.780 0 40 AFAB C[Si](C)(C)c1cc(F)cc(F)c1 195756219 RIFZHQNPOPJCEI-UHFFFAOYSA-N 186.277 2.510 0 40 AFAB OCc1cc(Cl)cc(F)c1Cl 213819082 WGWLZPGKRSDWCQ-UHFFFAOYSA-N 195.020 2.625 0 40 AFAB CC[C@H](C)C(=O)Nc1ccc(C)cc1 365250 ITQJTLHPSXYISZ-JTQLQIEISA-N 191.274 2.980 0 40 AFAB CCCC[C@@H](CC)C(C)(C)O 5225504 IDMQBLFACWMOGD-SECBINFHSA-N 158.285 2.974 0 40 AFAB NCc1cc(F)c(Cl)cc1Cl 12359245 SPMPPFHZFBBNHR-UHFFFAOYSA-N 194.036 2.591 0 40 AFAB CC[C@H](CN)c1ccc(Cl)cc1 19726096 RJFMLPKMQRNGHM-MRVPVSSYSA-N 183.682 2.792 0 40 AFAB Cc1ccc(C2CC2)c(C(=O)O)c1 88027985 PFDCGJCBLCCYJJ-UHFFFAOYSA-N 176.215 2.571 0 40 AFAB COc1nc2c(F)cccc2cc1F 96171750 ZNQZYLLUEFAOFZ-UHFFFAOYSA-N 195.168 2.522 0 40 AFAB C[C@H](N)[C@@]12CCC[C@H]1[C@H]1CC[C@H]2C1 106588000 ZBDYDVOVTKTDRB-UHFZAUJKSA-N 179.307 2.550 0 40 AFAB biogenic F/C(=C\Cl)C(F)(F)F 113046586 GDPWRLVSJWKGPJ-UPHRSURJSA-N 148.486 2.598 0 40 AFAB FC(F)(F)CCc1ccncc1 1250146795 JUAYANZRCKOFSM-UHFFFAOYSA-N 175.153 2.577 0 40 AFAB CC(C)(C)[C@H]1CCCC[C@H]1CN 37245877 BCJUIYLDLKQNTA-UWVGGRQHSA-N 169.312 2.798 0 40 AFAB in-vitro Cc1cc(C)c2ccncc2c1 39119723 OIJHQDWRJQFWQI-UHFFFAOYSA-N 157.216 2.852 0 40 AFAB in-vitro Cc1cc(C=O)cc(C(C)(C)C)c1O 39233971 IOFKLPGWURTFMD-UHFFFAOYSA-N 192.258 2.811 0 40 AFAB CCOc1c(C)cc(C)cc1C=O 42784110 OLWQLMANKDYNFD-UHFFFAOYSA-N 178.231 2.515 0 40 AFAB CN[C@@H](C)/C=C/c1ccc(C)cc1 70452913 PRDRSLUGWHZBTO-LAHYYIKRSA-N 175.275 2.616 0 40 AFAB Cc1ncc(-c2ccccc2)cc1C=O 71256439 FNVDSPOOJGEUNL-UHFFFAOYSA-N 197.237 2.870 0 40 AFAB COc1ccc2cc(Cl)cnc2c1 75629599 PAEDEQPANBVNRY-UHFFFAOYSA-N 193.633 2.897 0 40 AFAB Cc1ccc2c(c1)[C@H](C)CC2=O 95891337 OOVYPXDYADGCKE-MRVPVSSYSA-N 160.216 2.685 0 40 AFAB CC(=O)OC[C@@H]1CC[C@H](C)C[C@H]1C 4811364 KLSKYUJILONZTN-NGZCFLSTSA-N 184.279 2.622 0 40 AFAB CCCCCc1cc(O)ccc1O 19075682 ZFMFIBDSZCASNS-UHFFFAOYSA-N 180.247 2.831 0 40 AFAB C=Cc1cnc2ccccc2c1 22002797 AIOYYTCXZWWCOP-UHFFFAOYSA-N 155.200 2.878 0 40 AFAB FC1(F)CCN(Cc2ccccc2)C1 22004644 TZBVDGSCVTZPLR-UHFFFAOYSA-N 197.228 2.528 0 40 AFAB CNc1ccc(Cl)cc1F 36533397 MWHMRMPHDKGPTM-UHFFFAOYSA-N 159.591 2.521 0 40 AFAB in-vitro Cc1cc(C(=O)C(C)(C)C)ccc1O 41205871 ZHSYMAZVEFAADQ-UHFFFAOYSA-N 192.258 2.929 0 40 AFAB Cc1c(F)cccc1OC(F)F 47203278 SJLJZJPOEVOMRT-UHFFFAOYSA-N 176.137 2.736 0 40 AFAB in-vitro CCC(=O)CC1CCCCC1 53765661 ZICCKEFQTCBFAO-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB Cc1nc(S)nc2c(C)cccc12 59431794 BPKNPJCKGMPBJW-UHFFFAOYSA-N 190.271 2.535 0 40 AFAB CCN(C(=O)C1CCCCC1)C1CC1 65586779 KJTBYLHPQUOPOY-UHFFFAOYSA-N 195.306 2.578 0 40 AFAB Cc1cc([C@H]2CCCCN2C)ccn1 72219472 VLJKVMZTAAIZRN-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB CC(=O)c1nc2c(C)cccc2s1 82889952 AFJRGBCJQWNWAZ-UHFFFAOYSA-N 191.255 2.807 0 40 AFAB C1=CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 100025913 YPOHZFOZYNRWKX-UKKRHICBSA-N 148.249 2.999 0 40 AFAB CCCNc1ccn([C@H](C)CC)n1 256049563 ALMWPNXCXVIRFR-SECBINFHSA-N 181.283 2.676 0 40 AFAB Cc1ccc(N(O)C(C)(C)C)cc1 1720737 QEUYWYSHPWRQMC-UHFFFAOYSA-N 179.263 2.989 0 40 AFAB CC(C)(C)Oc1ccccc1C(=O)O 2576146 MQFDMZNZEHTLND-UHFFFAOYSA-N 194.230 2.562 0 40 AFAB in-vitro CC1(C)[C@H]2CC[C@]1(C)c1[nH]ncc12 3647684 IQTIQGVRWRCLOK-GZMMTYOYSA-N 176.263 2.585 0 40 AFAB Clc1ccc(-c2cccnc2)cn1 13607116 YCGSHYGAGAYBMU-UHFFFAOYSA-N 190.633 2.797 0 40 AFAB c1cncc(NCc2ccsc2)c1 19884193 KWFURRGBEZMQCO-UHFFFAOYSA-N 190.271 2.755 0 40 AFAB in-vitro Cc1c(NC(C)C)cccc1C(=O)O 37122720 SMTXUTBDHFNSRN-UHFFFAOYSA-N 193.246 2.514 0 40 AFAB in-vitro Cc1ccc([C@@](C)(O)C(C)C)s1 84006850 CLQIFWZHVMVVBL-JTQLQIEISA-N 184.304 2.920 0 40 AFAB Cc1c(F)cccc1C1([C@H](C)O)CC1 95739179 HXEQKNXATJRFOA-VIFPVBQESA-N 194.249 2.547 0 40 AFAB C[C@@H]1CC[C@H](CC(=O)O)C1(C)C 1626992 ZSIJHYWOSUSCDZ-HTQZYQBOSA-N 170.252 2.533 0 40 AFAB CC1C[C@H](C)[C@H](C)C1 1699408 PNUFYSGVPVMNRN-IEESLHIDSA-N 112.216 2.689 0 40 AFAB CC(=O)[C@@H]1[C@@H](C)CC[C@@H]1C(C)C 3846078 CHJWUKMEDPBBML-GDPRMGEGSA-N 168.280 2.894 0 40 AFAB Clc1ccc(Cl)c2[nH]ncc12 14986093 IFJOZYZKADKDQB-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB CCCOc1ccc([C@H](C)N)cc1C 36720568 RFFNZCXWIOSKBI-JTQLQIEISA-N 193.290 2.804 0 40 AFAB Cc1cc(-c2ncc[nH]2)ccc1F 41048846 UJHUBRHIBHVESB-UHFFFAOYSA-N 176.194 2.524 0 40 AFAB in-vitro Cn1cc(-c2ccccc2Cl)cn1 49806970 QRQLODVURWDTTB-UHFFFAOYSA-N 192.649 2.741 0 40 AFAB CCCC(F)(F)C(F)(F)F 60049982 KBOAVUSWPXRQBC-UHFFFAOYSA-N 162.101 2.984 0 40 AFAB O=Cc1ccc2cc(Cl)ncc2c1 95628611 HIXSLXFMBLMVCZ-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB O[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)C1 102776939 MNXVGUCFLBZRQY-NWBUJAPZSA-N 194.318 2.974 0 40 AFAB C[Si](C)=c1ccc(=[Si](C)C)cc1 195815194 UHXCHUWSQRLZJS-UHFFFAOYSA-N 192.410 2.861 0 40 AFAB C[C@H](Oc1cccc(Cl)c1)[C@H]1CO1 256051308 IQAXUFQJCPICGV-OIBJUYFYSA-N 198.649 2.506 0 40 AFAB CC[C@H]1Cc2c(O)ccc(Cl)c2O1 616567637 HHNPZWPGGCYLGZ-LURJTMIESA-N 198.649 2.759 0 40 AFAB CCCCc1cc(C)ccn1 1675433 UCAKJZWZXQHUMY-UHFFFAOYSA-N 149.237 2.733 0 40 AFAB CCC(=N)C1CCCCC1 1716850 MHPFBFLLXDQSPP-UHFFFAOYSA-N 139.242 2.996 0 40 AFAB CCCCN(CC)C(=O)c1ccco1 2735178 MEHIAHYVJLGEHZ-UHFFFAOYSA-N 195.262 2.542 0 40 AFAB CCC[C@@](C)(O)c1ccc(OC)cc1 4071862 YRPLCUVNFASRPB-GFCCVEGCSA-N 194.274 2.703 0 40 AFAB Cc1c(Cl)c(N)nn1C1CCCC1 20313698 ZEMRIOZSMCQRGZ-UHFFFAOYSA-N 199.685 2.542 0 40 AFAB CC(C)(C)OC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 21992237 BZBMBZJUNPMEBD-UTLUCORTSA-N 194.274 2.540 0 40 AFAB CSc1cccc2sc(N)nc12 26422407 BPFNFLNMAZXZRJ-UHFFFAOYSA-N 196.300 2.600 0 40 AFAB C[C@@H](N)[C@H](C)C1CCCCC1 72266688 YXLQIAOHRCHNEY-DTWKUNHWSA-N 155.285 2.550 0 40 AFAB in-vitro Cc1ccc([C@H](C)N)c(Cl)c1 83593032 PJFZTYSTOJIEFB-ZETCQYMHSA-N 169.655 2.668 0 40 AFAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1CN 101268525 BMNCNNYYLCTHDB-GMTAPVOTSA-N 169.312 2.654 0 40 AFAB in-vitro c1csc([C@H]2CCNCCS2)c1 307465333 IPAXLFREZDJDNX-SECBINFHSA-N 199.344 2.516 0 40 AFAB C[C@H]1CCO[C@@H](c2ccccc2)O1 1693653 NJDSRMVYAFOBIZ-GXSJLCMTSA-N 178.231 2.511 0 40 AFAB CCCSCCc1ccncc1 2913673 GZPXNKSJZQYKFX-UHFFFAOYSA-N 181.304 2.767 0 40 AFAB CCCC[C@H](CC)C(C)=O 5822031 PPKSOKLRYCVQPM-VIFPVBQESA-N 142.242 2.792 0 40 AFAB CC[C@H](C)NCCc1ccc(F)cc1 19904182 QUVZNUALAJSECA-JTQLQIEISA-N 195.281 2.756 0 40 AFAB C[C@H](N)c1csc2ccccc12 26515978 QHQWHUVCNWLPGV-ZETCQYMHSA-N 177.272 2.921 0 40 AFAB COc1c(C)ccc(C)c1C 32190460 MIOQAXCZXWHELT-UHFFFAOYSA-N 150.221 2.620 0 40 AFAB CC(C)COc1ccccc1[C@@H](C)O 35626771 XONVOLDNYQVZAA-SNVBAGLBSA-N 194.274 2.775 0 40 AFAB CC[C@]1(Cc2ccccc2)CCCN1 85699479 DDZOXKHVZSVUPH-CYBMUJFWSA-N 189.302 2.761 0 40 AFAB CCc1c[nH]c2c(F)cccc12 89203986 ZEGZBQWGJHFSHC-UHFFFAOYSA-N 163.195 2.869 0 40 AFAB Fc1cc(Cl)nc(Cl)c1 91252228 CQSPGXVZLJXXPL-UHFFFAOYSA-N 165.982 2.528 0 40 AFAB Cc1cc(Cl)ccc1CC(C)(C)O 95729166 IJQHAVCKMADKFS-UHFFFAOYSA-N 198.693 2.962 0 40 AFAB Cc1cc(O)c(C(C)C)cc1O 100292063 OQIOHYHRGZNZCW-UHFFFAOYSA-N 166.220 2.530 0 40 AFAB biogenic,in-vitro Cc1ccc(F)cc1[Si](C)(C)C 199089258 JINOXSYQKJYMQG-UHFFFAOYSA-N 182.314 2.679 0 40 AFAB CCOCc1ccnn1C1CCCC1 408716283 KXYDNHKWKJLMOL-UHFFFAOYSA-N 194.278 2.535 0 40 AFAB CCc1cccc2c(C=O)cn(C)c12 4918858 PVPPYPYYUKBGSH-UHFFFAOYSA-N 187.242 2.553 0 40 AFAB CC(C)(C)C(=O)N1CCCCCCC1 20495803 PDWSKQXSDRGGII-UHFFFAOYSA-N 197.322 2.825 0 40 AFAB CCN[C@H](C)C1CCCCC1 37184586 PHVBLKGDIJEAQE-SECBINFHSA-N 155.285 2.565 0 40 AFAB CCc1ccc(N)c2ccccc12 59682770 BCOWFSQIFGWBIR-UHFFFAOYSA-N 171.243 2.984 0 40 AFAB Brc1ccc2nocc2c1 82384706 BYRDYQPSBPNVOB-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB c1csc(Cn2cccc2)c1 139336 DRZFDGBYLWYHMU-UHFFFAOYSA-N 163.245 2.598 0 40 AFAB in-vitro Nc1ccc2c3c(cccc13)CC2 1628332 JEUAWMJVEYFVNJ-UHFFFAOYSA-N 169.227 2.521 0 40 AFAB aggregator,in-vitro CC(=O)OC[C@@H]1CC[C@H](C)C[C@@H]1C 12437058 KLSKYUJILONZTN-QXEWZRGKSA-N 184.279 2.622 0 40 AFAB CNCc1csc2ccccc12 32627954 YVCORDOYWODTNX-UHFFFAOYSA-N 177.272 2.621 0 40 AFAB in-vitro CCC[C@@H](O)Cc1ccc(F)cc1 37465047 HXPYQHZJUCHIEH-LLVKDONJSA-N 182.238 2.529 0 40 AFAB C[C@@H](NCC(F)F)c1ccccc1 37755670 IIPIVZNYAXXXBN-MRVPVSSYSA-N 185.217 2.602 0 40 AFAB Clc1cccc(-c2cn[nH]c2)c1 49805469 FCGSNXWYYALGBL-UHFFFAOYSA-N 178.622 2.730 0 40 AFAB Nc1cc(Cl)cc(Cl)c1F 75915335 PRHYENAVAPCCBW-UHFFFAOYSA-N 180.009 2.715 0 40 AFAB Cc1c(C=O)ccn1-c1ccccc1 78582710 KWXPOYLXUOJHCO-UHFFFAOYSA-N 185.226 2.598 0 40 AFAB CCC[C@H](O)c1cc(C)cc(F)c1 78676620 YPZYWJSLZFTLPV-NSHDSACASA-N 182.238 2.968 0 40 AFAB O=Cc1ccc(CC(F)(F)F)cc1 82391518 PCYNRZZHBBBWCC-UHFFFAOYSA-N 188.148 2.604 0 40 AFAB Nc1cc2c3c(cccc3c1F)CC2 85391136 NVRZIEIHIMKYOY-UHFFFAOYSA-N 187.217 2.660 0 40 AFAB CC(C)CC(=O)c1ccc(O)c(F)c1 88120950 XZQJYAOXWYZUSK-UHFFFAOYSA-N 196.221 2.760 0 40 AFAB [C-]#[N+]c1cccc(SC)c1 95697871 PPVKJGMVWSCOLV-UHFFFAOYSA-N 149.218 2.959 0 40 AFAB CC(=O)Sc1cccc(Cl)c1 95730941 DPMSHRXNSCIBLJ-UHFFFAOYSA-N 186.663 2.979 0 40 AFAB C/C(C(=O)O)=C(\C)c1ccccc1 1702414 QXMYQAUGBLHFFT-HJWRWDBZSA-N 176.215 2.565 0 40 AFAB O=C(O)/C=C/SCc1ccccc1 1737367 PILARZPCBNUNMH-VOTSOKGWSA-N 194.255 2.518 0 40 AFAB CCn1c(C)nc2cc(F)ccc21 2566800 GNLDCZPLWNLTOY-UHFFFAOYSA-N 178.210 2.504 0 40 AFAB in-vitro Fc1ccc(F)c(-c2ccno2)c1 2578081 OLFSZSGTSDWIEW-UHFFFAOYSA-N 181.141 2.620 0 40 AFAB Cc1nc(Cl)c2c(C)cccc2n1 38540030 YDKQDRVHPQVDJR-UHFFFAOYSA-N 192.649 2.900 0 40 AFAB O[C@H]1CC[C@]23CCCC[C@]2(CC3)C1 45027832 GKVCHKMWBWGAAV-SRVKXCTJSA-N 180.291 2.872 0 40 AFAB C/C=C/C=C\CC 77952756 XTJLXXCARCJVPJ-WZWXSLMZSA-N 96.173 2.529 0 40 AFAB C[C@H]1C[C@](C)(C(=O)O)CCC1(C)C 345857 CTSCBJOZKTVHGO-GZMMTYOYSA-N 184.279 2.924 0 40 AFAB Cc1cnc2cc(Cl)ccc2n1 1555707 DJACXKBXNSFQAU-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB C#[N+]CCCCCC 1726396 AFBFCACGSMERBJ-UHFFFAOYSA-N 112.196 2.529 0 40 AFAB CC[C@@H](C)C(=O)Nc1ccccc1F 5593257 MFTDGXRXZFOOBV-MRVPVSSYSA-N 195.237 2.810 0 40 AFAB Cc1ccccc1CN1CCCCC1 14193498 GPLJJBAMPGXWHY-UHFFFAOYSA-N 189.302 2.981 0 40 AFAB CC(=O)c1cccc(-c2ccccc2)n1 34572869 FSUBPWYPGLMZRQ-UHFFFAOYSA-N 197.237 2.951 0 40 AFAB Cc1cc(C(F)(F)F)cnc1S 85384907 XRJXGNMIKYMSFP-UHFFFAOYSA-N 193.193 2.698 0 40 AFAB CC(C)Oc1cccc(Cl)c1N 96379072 HJPQRNDGMSVVRF-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB CCCC/C(F)=C\F 104094951 XURFJTRMLLPBOU-AATRIKPKSA-N 120.142 2.957 0 40 AFAB O=C1C[C@H]2C[C@H]1[C@H]1C3CCC(CC3)[C@@H]12 104186406 MMUOMTVIQATUIH-JTDCEUBTSA-N 190.286 2.648 0 40 AFAB Cc1cc(NCC(C)C)cc(C)c1N 223772808 LCLLONYXCQIBCK-UHFFFAOYSA-N 192.306 2.954 0 40 AFAB CCCCCNc1ccn(CCC)n1 256051468 JGWGWZUZWBEBLM-UHFFFAOYSA-N 195.310 2.895 0 40 AFAB Cc1cccc2c1NC[C@H]1C[C@@H]21 258588824 TURGIJXMGPISMG-PSASIEDQSA-N 159.232 2.524 0 40 AFAB CCCCO[C@H](C)OC[C@H](C)F 1083807932 DJTVYRVPBTURLY-IUCAKERBSA-N 178.247 2.524 0 40 AFAB FC(F)(F)c1ccc2nccnc2c1 71538 PKVMFWYKYYDTAU-UHFFFAOYSA-N 198.147 2.649 0 40 AFAB CC[C@@H](C)C(=O)N(C)c1ccccc1 2534702 LNODIGSABOGNBQ-SNVBAGLBSA-N 191.274 2.696 0 40 AFAB COC1=C[C@@H](C)c2ccccc21 3848280 JQUDOQURNCFNOY-MRVPVSSYSA-N 160.216 2.791 0 40 AFAB Cc1ccc(C)c2c1CCCC2=O 5208284 ZSMGKPHICFZGQU-UHFFFAOYSA-N 174.243 2.822 0 40 AFAB in-vitro Cc1ccc([C@H](C)NC2CC2)s1 19276618 KJDJDECHSGUCBL-QMMMGPOBSA-N 181.304 2.870 0 40 AFAB CSc1ccc(F)c(F)c1 36533777 JTWWSQKULIETTL-UHFFFAOYSA-N 160.188 2.687 0 40 AFAB in-vitro C=Cc1cc(F)ccc1C 64219831 IKLAYXBTTOEKDM-UHFFFAOYSA-N 136.169 2.777 0 40 AFAB Cc1ncccc1[C@@H]1CCCCN1C 72211302 DSBTUROGUGWRSB-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB C[C@H]1C[C@@H](C)[C@@H](C)[C@H]1C 80052565 INYXDKODFMWKER-SPJNRGJMSA-N 126.243 2.935 0 40 AFAB Cc1ccc2c(Cl)noc2c1 82046533 RUNSDQIHKJDPRK-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB in-vitro COc1ccc2c(c1)NCCC2(C)C 213157449 MKNMISKOUKMQQG-UHFFFAOYSA-N 191.274 2.788 0 40 AFAB CCCCCOC(=O)n1cccc1 1674964 JQFDOBLEABQBFI-UHFFFAOYSA-N 181.235 2.663 0 40 AFAB CC(C)(CN)SCc1ccccc1 1873109 IISAYOQSSFFIFU-UHFFFAOYSA-N 195.331 2.657 0 40 AFAB in-vitro Cc1ccc(C)c(-c2cc(N)on2)c1 3704510 XMHYJUMRVSUPIC-UHFFFAOYSA-N 188.230 2.541 0 40 AFAB Oc1ccccc1-c1nccs1 14505274 LOGPRZMQSREDOU-UHFFFAOYSA-N 177.228 2.516 0 40 AFAB CCC[C@@H](C)CNCc1ccco1 20084012 NYULVUYGGVQSFZ-SNVBAGLBSA-N 181.279 2.805 0 40 AFAB O[C@H](c1cccc(F)c1)c1ccco1 33945042 AXCXUHDGIOMCHP-LLVKDONJSA-N 192.189 2.500 0 40 AFAB Oc1c(F)cc(Cl)cc1Cl 39373016 NQLVRAWNANTXSI-UHFFFAOYSA-N 180.993 2.838 0 40 AFAB in-vitro CCC[C@H](N)c1ccccc1F 41168131 JCJTULFTIJYNOZ-JTQLQIEISA-N 167.227 2.626 0 40 AFAB CCC[C@H](O)c1sccc1C 44415649 UFXLMMPEKNAHML-QMMMGPOBSA-N 170.277 2.890 0 40 AFAB CCN[C@H]1CCCCC[C@H]1OC(C)C 49894757 JQIHWSHQNPGZCQ-NWDGAFQWSA-N 199.338 2.722 0 40 AFAB C1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 100024024 LPSXSORODABQKT-AATLWQCWSA-N 136.238 2.833 0 40 AFAB in-vitro C[C@@H](c1ccccc1)n1ccc(C=O)c1 116842789 SNOOFBZPQAMZKU-NSHDSACASA-N 199.253 2.910 0 40 AFAB CCCNCc1ccn([C@@H](C)CC)c1 223692791 CTIQYFGJBSVIDU-NSHDSACASA-N 194.322 2.959 0 40 AFAB C[C@@H]1C[C@@H](O)c2cc(Cl)ccc2N1 4770908 HKNIUAPFBJQFIX-LHLIQPBNSA-N 197.665 2.578 0 40 AFAB CC(=O)c1ccc(OC(C)C)c(F)c1 19871334 QBEHHWVRGNWBOE-UHFFFAOYSA-N 196.221 2.816 0 40 AFAB CN[C@@H](C)c1cc(C)ccc1C 20264091 CLRVCFPXUGBNQC-JTQLQIEISA-N 163.264 2.584 0 40 AFAB in-vitro CSSC(C)(C)CCC(=O)O 35822666 GYFCEVXCVFNSCL-UHFFFAOYSA-N 194.321 2.641 0 40 AFAB C[C@@H](CC(=O)O)c1cccc(Cl)c1 41209575 UZEBCNBZRKXFAF-ZETCQYMHSA-N 198.649 2.918 0 40 AFAB in-vitro CC[C@H]1CC[C@@H](CCC(=O)O)C1 43409588 WVRFSLWCFASCIS-IUCAKERBSA-N 170.252 2.678 0 40 AFAB CC(=O)Cc1ccc(Cl)cc1F 43502047 AUDBRBWMOXNBDE-UHFFFAOYSA-N 186.613 2.611 0 40 AFAB CC(=O)N[C@H](C)c1ccc(C)cc1C 44839429 ULOZUEHHVXHHTA-SNVBAGLBSA-N 191.274 2.501 0 40 AFAB CNC[C@H]1C[C@H]1c1ccc(Cl)cc1 54588492 KXQNBADXPDWBIX-KOLCDFICSA-N 195.693 2.663 0 40 AFAB COc1ccc(SC(C)=O)c(C)c1 95730937 LWZXGQGRXGZVBV-UHFFFAOYSA-N 196.271 2.642 0 40 AFAB CCCCC1(C(=O)O)CC(C)C1 96509202 XUKUBXLBSVVJQY-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CC1(C)CC(C)(C)c2oncc21 575422954 DSJCXUONBWTRKS-UHFFFAOYSA-N 165.236 2.634 0 40 AFAB CCC(C)=C(C)C 2023133 WFHALSLYRWWUGH-UHFFFAOYSA-N 98.189 2.753 0 40 AFAB in-vitro Cc1cccc(C(=O)C2CC2)c1 2514263 BKPSILXHXNLDKJ-UHFFFAOYSA-N 160.216 2.588 0 40 AFAB Nc1ccc2c(c1)N[C@@H]1CCCC[C@H]21 4053763 YSMROCLUYGLMMJ-MWLCHTKSSA-N 188.274 2.721 0 40 AFAB Fc1cccc(C=C2CCNCC2)c1 32625228 DDIPQUNQCMZFSI-UHFFFAOYSA-N 191.249 2.593 0 40 AFAB in-vitro CN[C@@H](C)c1cccc(OC(C)C)c1 34822216 XYTLXAJKPLLDKY-JTQLQIEISA-N 193.290 2.754 0 40 AFAB CC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F 37228350 VPYHKHPXVUGJIQ-RKDXNWHRSA-N 196.196 2.657 0 40 AFAB CC1(C)C(=O)Nc2ccc(Cl)cc21 39270048 IGGUFOCFQMEIGO-UHFFFAOYSA-N 195.649 2.570 0 40 AFAB in-vitro Cc1cc2cc(C(=O)O)oc2cc1C 39618102 CLVJELFFCYDVPU-UHFFFAOYSA-N 190.198 2.748 0 40 AFAB in-vitro C1=C[C@H]2c3ccccc3N[C@@H]2CC1 59651401 KZMXLSSGYPWVTP-CMPLNLGQSA-N 171.243 2.914 0 40 AFAB F/C(Cl)=C(\F)Cl 66322057 UPVJEODAZWTJKZ-UPHRSURJSA-N 132.924 2.530 0 40 AFAB CC(C)c1ccc([C@@H]2C[C@H]2CO)cc1 70453256 BPYQMPMBEFKYGY-STQMWFEESA-N 190.286 2.906 0 40 AFAB C[C@H]1C[C@@H](CC(=O)O)CC[C@H]1C 82836198 NDLNYVBNKQVKIM-VGMNWLOBSA-N 170.252 2.533 0 40 AFAB CCSc1cc(F)ccc1OC 95729645 VZLZUFYTTNPZGE-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB Cc1n[nH]c2c1[C@@H]1CC[C@]2(C)C1(C)C 100128420 VZQDXPNNIQZTFL-UFBFGSQYSA-N 190.290 2.893 0 40 AFAB Cc1ccc(Oc2ccccn2)cn1 199354443 LUXLXWUHLUNYKA-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB CC[C@H](C)NC(=O)c1ccc(C)cc1 383485 TVYWANJJHAGEAL-JTQLQIEISA-N 191.274 2.523 0 40 AFAB FC(F)=CC(F)(F)Br 2243097 FRVWTAHTVVUDFK-UHFFFAOYSA-N 192.937 2.755 0 40 AFAB CC(=O)[C@@H]1C[C@H]2[C@H](C=C1C)C2(C)C 2559068 DXLORVVCLBWYCC-VWYCJHECSA-N 178.275 2.814 0 40 AFAB CC1(C)CNc2cc(N)ccc2S1 4051126 VAEKSNCACFJICM-UHFFFAOYSA-N 194.303 2.565 0 40 AFAB C[C@H]1CCc2cc(C(=O)O)sc2C1 17043700 ZQTJFMHZZAFJPN-LURJTMIESA-N 196.271 2.571 0 40 AFAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1C(=O)O 17314231 MNVSUVYRIVXDBK-AEJSXWLSSA-N 184.279 2.779 0 40 AFAB CC1=N[C@H](C)S[C@H](C)S1 31544993 NFYXFXOCHNOCMZ-NJGYIYPDSA-N 161.295 2.577 0 40 AFAB CC[C@H](C)Oc1cccc(O)c1 36896979 HNXVJJAJNHHWGM-QMMMGPOBSA-N 166.220 2.570 0 40 AFAB CCCNCc1ccc(C)c(C)c1 36923314 NMYSEUAWNUVTDC-UHFFFAOYSA-N 177.291 2.803 0 40 AFAB C=Cc1c[nH]c(=S)c(C)c1 72222751 YGSGUAPXUQVWMJ-UHFFFAOYSA-N 151.234 2.696 0 40 AFAB c1ccc2c(c1)N[C@H]1CCC[C@@H]21 84309840 JTROANRTWHDFMQ-ONGXEEELSA-N 159.232 2.748 0 40 AFAB in-vitro CCCCN[C@@H]1C[C@H]2CC[C@H]1C2 101616869 JYALEGGFRISDRJ-GARJFASQSA-N 167.296 2.565 0 40 AFAB CC(=C/C(=O)O)/C=C/c1ccccc1 262303 QBUCMPDJJMSFCR-GOJKSUSPSA-N 188.226 2.731 0 40 AFAB biogenic C[C@H]1CC[C@@H](CC(=O)O)C1(C)C 1626989 ZSIJHYWOSUSCDZ-YUMQZZPRSA-N 170.252 2.533 0 40 AFAB CC(=O)CSc1cc(C)ccc1C 35184510 ORVOAUJWYSIBOW-UHFFFAOYSA-N 194.299 2.985 0 40 AFAB CC(C)[C@@H](N)c1ccccc1Cl 38078502 XOALSEFEPRQWJI-SNVBAGLBSA-N 183.682 2.996 0 40 AFAB in-vitro CCCc1ccc(/C=C/C(=O)O)cc1 39191315 BWEWPHKYGVJYHR-CMDGGOBGSA-N 190.242 2.737 0 40 AFAB O=Cc1cc2cccnc2cc1Cl 43808017 KVNMUUZCAQMJLW-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB NC12CCC(C(F)(F)F)(CC1)CC2 44460235 FZWZAQABIOOSTK-UHFFFAOYSA-N 193.212 2.600 0 40 AFAB in-vitro C[C@H]1CCO[C@@](C)(c2cccs2)O1 1663811 OMTFODLVSOMXDU-WCBMZHEXSA-N 198.287 2.746 0 40 AFAB CCCC(=O)[C@H](C)CCC 2564064 SNBMNYYIKTXSST-MRVPVSSYSA-N 142.242 2.792 0 40 AFAB CCNc1ccccc1Cl 2569320 OMQUELHMHMORKS-UHFFFAOYSA-N 155.628 2.772 0 40 AFAB in-vitro O=[P@]1(c2ccccc2)C=CCC1 3199951 YUQUHJGNZFFDAA-GFCCVEGCSA-N 178.171 2.592 0 40 AFAB CC[C@H](C)[C@H]1CCCC[C@@H]1O 4404282 HSTMKGFYRGMMOF-AEJSXWLSSA-N 156.269 2.584 0 40 AFAB C[C@H](CO)CC1CCCCC1 34478919 FROCGBFQIWUEGD-VIFPVBQESA-N 156.269 2.585 0 40 AFAB in-vitro CCc1ccc2ncsc2c1 45236849 CQGBKJUMTILWPU-UHFFFAOYSA-N 163.245 2.859 0 40 AFAB Oc1ccccc1SC(F)F 50046776 HSVFGFUYGCSEFY-UHFFFAOYSA-N 176.187 2.707 0 40 AFAB in-vitro C[C@]1(c2ccccc2Cl)CCNC1 51955366 VJSSXRCYQGHYOF-NSHDSACASA-N 195.693 2.591 0 40 AFAB O=Cc1cc2ccc(Cl)cc2o1 82396254 JPKLYQNKGPAXPV-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB CC(C)C[C@H](C(=O)O)C1CCC1 84331810 ASYGUVOWXPEFPJ-VIFPVBQESA-N 170.252 2.533 0 40 AFAB CCOC(=O)c1ccc2ccoc2c1 114666057 ZHSUYHAYEKFIBQ-UHFFFAOYSA-N 190.198 2.610 0 40 AFAB CCC(=O)c1ccc(C)cc1F 140326764 POPZXZAQZJPTJK-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB Cc1ccsc1[Si](C)(C)C 196007214 OEHLQVNZJRWXSI-UHFFFAOYSA-N 170.353 2.602 0 40 AFAB CCC[C@](C)(O)CCC(C)C 2508043 OTISWHNJCUMBFI-JTQLQIEISA-N 158.285 2.974 0 40 AFAB c1ccc2oc(-c3ccncn3)cc2c1 5777140 YOGYDOYNUYKBAP-UHFFFAOYSA-N 196.209 2.890 0 40 AFAB COc1ccc(-c2cccnc2)cc1 6713488 BNRHRNXOYYLECZ-UHFFFAOYSA-N 185.226 2.757 0 40 AFAB CCCNCc1cc(C)ccc1OC 35161839 YHONUXFGAVEBRA-UHFFFAOYSA-N 193.290 2.503 0 40 AFAB CC(C)[C@@](C)(O)c1cccc(F)c1 37415649 QYMVLBBHORIJIN-LLVKDONJSA-N 182.238 2.689 0 40 AFAB Cc1nc(CSC2CCCC2)no1 65591307 QDSMTHAUGHLMBG-UHFFFAOYSA-N 198.291 2.554 0 40 AFAB COc1ccc(SC(C)(C)C)cn1 72221162 BWKBAHZNCQUVGR-UHFFFAOYSA-N 197.303 2.981 0 40 AFAB CSc1cccc2cc[nH]c12 80443971 MEOFEYGEQAVLCA-UHFFFAOYSA-N 163.245 2.890 0 40 AFAB Oc1ccc(Oc2ccccc2)nc1 98095566 RSCQQFRTONNBOM-UHFFFAOYSA-N 187.198 2.580 0 40 AFAB in-vitro C[C@@H]1Cc2c(Cl)cccc2O1 224109716 WVHSRHUWSSDKKZ-ZCFIWIBFSA-N 168.623 2.663 0 40 AFAB CCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 238850500 BXSOLIKATCOOBM-NJMOYASZSA-N 193.334 2.811 0 40 AFAB CC(C)c1ccc(C=CC(=O)O)cc1 1857777477 SJDOOXOUSJDYFE-UHFFFAOYSA-N 190.242 2.908 0 40 AFAB CCC(C)(C)I 1690995 NWRZTQFWFPLHHX-UHFFFAOYSA-N 198.047 2.610 0 40 AFAB Cc1cc(-c2ccccc2)cnc1N 6070170 WVUDWMVFKOHVGR-UHFFFAOYSA-N 184.242 2.639 0 40 AFAB CCC[C@@H](N)c1ccc(C)cc1 19421907 KONSGDUJYXXYMT-LLVKDONJSA-N 163.264 2.795 0 40 AFAB CCc1cnc2c(OC)cccc2c1 21982744 QBVUVMNSJBCGOL-UHFFFAOYSA-N 187.242 2.806 0 40 AFAB C[C@H](C(=O)O)c1ccc(Cl)s1 36156641 ICJNKWMKSITEES-BYPYZUCNSA-N 190.651 2.590 0 40 AFAB in-vitro Cc1cc(C=O)c2ccccc2c1 36419941 BLPPGOSJVGMEEV-UHFFFAOYSA-N 170.211 2.961 0 40 AFAB CCN1CCC[C@@H]1c1ccsc1 72221677 OVALORDPRQKRAU-SNVBAGLBSA-N 181.304 2.905 0 40 AFAB Cc1nc2cc(-n3cccc3)ccc2o1 138421374 DHGZSZMHJDCIAV-UHFFFAOYSA-N 198.225 2.927 0 40 AFAB CSCCCNCc1ccccc1 1576402 NWORNTICAQHLNM-UHFFFAOYSA-N 195.331 2.529 0 40 AFAB Fc1ccc([C@H]2CCCN2)c(Cl)c1 3732435 JYBAJJGKBLTLQR-SNVBAGLBSA-N 199.656 2.904 0 40 AFAB C[C@H](NC1CC1)c1ccccc1F 21958239 YCUXGRSZPJVBOB-QMMMGPOBSA-N 179.238 2.639 0 40 AFAB in-vitro C=COCC(Cl)(Cl)Cl 34370683 GRFDCRAISYLGPR-UHFFFAOYSA-N 175.442 2.517 0 40 AFAB CC(C)(C)c1ccccc1C=O 39120398 TWQRQNJOSFBCJV-UHFFFAOYSA-N 162.232 2.797 0 40 AFAB CSc1ccc(CC(C)=O)cc1 39650201 RYFZDEIJXAESAA-UHFFFAOYSA-N 180.272 2.540 0 40 AFAB Oc1cccc(-c2cccnc2)c1F 47213558 PGFSMMYPQXNKRY-UHFFFAOYSA-N 189.189 2.593 0 40 AFAB C=Cc1ccc(C)cc1F 64219822 LFTFMFOWXHPWDO-UHFFFAOYSA-N 136.169 2.777 0 40 AFAB Brc1noc2ccccc12 82046568 NCIYIIPYKCJIPS-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB in-vitro C(=C/[C@@H]1CCCN1)\c1cccs1 95829354 ANGSYDVPBRYIMH-CYNONHLPSA-N 179.288 2.513 0 40 AFAB in-vitro CCCn1c(C)cc(CNCC)c1C 223658953 MKQGUSZSUHEDHF-UHFFFAOYSA-N 194.322 2.624 0 40 AFAB CCCC(=O)Oc1cccc(CC)c1 1866911 QGRUMVGKHFSNCN-UHFFFAOYSA-N 192.258 2.955 0 40 AFAB Fc1cccc(CN2CCCCC2)c1 14193495 QBFNLOSPRJQOCX-UHFFFAOYSA-N 193.265 2.812 0 40 AFAB CC[C@@]1(O)C[C@H](C)CC(C)(C)C1 37375533 YGFGIINUFVLBLJ-MWLCHTKSSA-N 170.296 2.974 0 40 AFAB Cc1ccccc1[C@](C)(O)C1CC1 37462819 KSOXSLBTUCDLDF-GFCCVEGCSA-N 176.259 2.613 0 40 AFAB CS[C@H](C)C(=O)c1ccc(C)cc1 38064070 NYUUBSVOQJHROD-SECBINFHSA-N 194.299 2.929 0 40 AFAB O=C(CC1CC1)c1ccccc1 39236866 SKAMSFNTWGMHJW-UHFFFAOYSA-N 160.216 2.669 0 40 AFAB in-vitro CCc1ccc([C@@H]2NCCS2)cc1 52537772 GNBVTIOCKRYZIB-LLVKDONJSA-N 193.315 2.584 0 40 AFAB in-vitro Cc1cc(C=O)c(C(C)C)cc1O 88120924 MIVVOBJNDVJIFR-UHFFFAOYSA-N 178.231 2.637 0 40 AFAB FC(F)/C=C\c1ccccc1 104096503 XJGGLPBZNXEBLL-SREVYHEPSA-N 154.159 2.965 0 40 AFAB CCCCC[C@@H](NN)c1ccccc1 104555189 VOADBPMNPGUONG-GFCCVEGCSA-N 192.306 2.771 0 40 AFAB CC[C@@H]1Cc2[nH]ccc2[C@@H](C)N1CC 223714963 ONRKVGRMXWECIJ-NXEZZACHSA-N 192.306 2.732 0 40 AFAB CC(C)c1ccc(OC[C@@H](C)O)cc1 2045817 JEZKYEJAJPGDFC-SNVBAGLBSA-N 194.274 2.570 0 40 AFAB CC[P@](=O)(OC)C(=O)C(C)(C)C 3847124 KSSWECNQLLZRMC-LBPRGKRZSA-N 192.195 2.504 0 40 AFAB NC1(c2cccc3ccccc23)CC1 11885310 ZBHKDZNJLCDLEC-UHFFFAOYSA-N 183.254 2.788 0 40 AFAB in-vitro C/C=C\C(=O)N(CC)c1ccccc1 12494750 XTBRQTWUCGWBRA-BAQGIRSFSA-N 189.258 2.616 0 40 AFAB Cc1cccc(CN2CCCCC2)c1 14193492 NYDOQRJNTFJIDQ-UHFFFAOYSA-N 189.302 2.981 0 40 AFAB N[C@H](c1ccccc1)C1CCCC1 19421089 PLNFMVFGDNZPJI-GFCCVEGCSA-N 175.275 2.877 0 40 AFAB in-vitro CCC(=O)c1cccc(Cl)c1O 39377762 GMFWHBJASTVOFN-UHFFFAOYSA-N 184.622 2.638 0 40 AFAB in-vitro CNC[C@H]1C[C@@H]1c1cccc(Cl)c1 54588519 PVBRALOXNBWOQT-MWLCHTKSSA-N 195.693 2.663 0 40 AFAB CC(=O)C1CCC(C(F)(F)F)CC1 85662468 GDSXNCNUMYZWGB-UHFFFAOYSA-N 194.196 2.944 0 40 AFAB in-vitro CCCOc1cc(C(C)=O)ccc1C 95732432 JAFNQCCMGRUMQL-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB Cc1sc(Cl)c(C(=O)O)c1C 95829705 CGOUQQNIVWWNIF-UHFFFAOYSA-N 190.651 2.717 0 40 AFAB in-vitro Cc1ccc2ccccc2c1C1CNC1 238529321 CBJRPORAFJDGKK-UHFFFAOYSA-N 197.281 2.835 0 40 AFAB CCS[C@H]1Nc2ccc(C)cc2N1 1772765508 GKDDUPKDVKSSLP-JTQLQIEISA-N 194.303 2.869 0 40 AFAB C[C@H]1C[C@@H](c2ccccc2)CCN1 1662168 IVPJZROSRBWYLS-JQWIXIFHSA-N 175.275 2.542 0 40 AFAB in-vitro CCCC(CCC)C(=O)OCC 2570872 WIKWUBHEBLFWHH-UHFFFAOYSA-N 172.268 2.766 0 40 AFAB CCNCc1ccc2ccccc2c1 19474196 KSGVRUGRMOXBBQ-UHFFFAOYSA-N 185.270 2.949 0 40 AFAB C[C@@H]1N(C)c2ccccc2C1(C)C 32199236 YNMGRZLDRLHRTN-VIFPVBQESA-N 175.275 2.803 0 40 AFAB CCCC(=O)Cc1cccc(OC)c1 38126548 OAVZSMNDOOXXIV-UHFFFAOYSA-N 192.258 2.607 0 40 AFAB Cc1nc(Cl)cc2cc[nH]c12 43220715 VPKVGKZTXJCGKA-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CC[C@H]1NCC[C@@H]1c1ccc(C)cc1 51954525 KYIWPQXKLVGLKP-CHWSQXEVSA-N 189.302 2.851 0 40 AFAB in-vitro CCSc1ccccc1NC(C)=O 70224085 FZSHCKNQMLNSAJ-UHFFFAOYSA-N 195.287 2.757 0 40 AFAB Fc1cccc2ccc(S)nc12 72207216 LGTGBSKXYVPJQA-UHFFFAOYSA-N 179.219 2.663 0 40 AFAB C[C@H]1NCCc2cccc(Cl)c21 83660682 XQJJFCORRLYLQE-SSDOTTSWSA-N 181.666 2.547 0 40 AFAB CCCOc1cc(S)ccc1F 95732618 YICNFNUCYOIHKP-UHFFFAOYSA-N 186.251 2.903 0 40 AFAB Cc1ccccc1-n1cc(C=O)cc1C 223751006 CJDMMTMKZVHYRU-UHFFFAOYSA-N 199.253 2.907 0 40 AFAB FC1(F)CC(COc2ccccn2)C1 585655275 ZUTKLLTXWINFAT-UHFFFAOYSA-N 199.200 2.506 0 40 AFAB O=C1CCCc2oc3c(c21)CCCC3 242997 OYDGPUASTGBUQY-UHFFFAOYSA-N 190.242 2.677 0 40 AFAB COc1ccc2c(c1C)CCCC2 4700747 NJOJUKGAHCDZNW-UHFFFAOYSA-N 176.259 2.882 0 40 AFAB CCCCCc1ccc(C=O)o1 14649542 AQQLNCPOJXZEMK-UHFFFAOYSA-N 166.220 2.825 0 40 AFAB CC(C)[C@@H](C)NCc1ccc(F)cc1 19943790 SRSPEKHNLFPZBG-SNVBAGLBSA-N 195.281 2.960 0 40 AFAB CCC(=O)c1cc(Cl)ccc1OC 20156197 UAXKJHNDCLNPES-UHFFFAOYSA-N 198.649 2.941 0 40 AFAB in-vitro CCCCOc1ccc(C)cc1C=O 66153057 QHUBXTBHVMZTFJ-UHFFFAOYSA-N 192.258 2.986 0 40 AFAB C[C@@H]1Nc2ccccc2S[C@H]1C 72314257 RFRWCQZPTDJSPQ-YUMQZZPRSA-N 179.288 2.981 0 40 AFAB in-vitro CCC(=O)c1cc(C)cc(F)c1 78676686 ZTAOJGXJRWCNCZ-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB C[C@@H](C(=O)O)C1CCC(C)(C)CC1 82393129 SYDQMQSICKMELS-MRVPVSSYSA-N 184.279 2.924 0 40 AFAB CC1(C)CN[C@H](c2ccccc2)C1 83963783 ZGBMJAZQZIZYTI-NSHDSACASA-N 175.275 2.747 0 40 AFAB Cc1nc(Cl)cc(-c2ccco2)n1 84025959 BLDDCNKFHYWKAO-UHFFFAOYSA-N 194.621 2.698 0 40 AFAB C[Si](C)(C)/C=C\C(F)(F)F 205102516 MBCUJGNIYCDYKD-PLNGDYQASA-N 168.234 2.982 0 40 AFAB CC(C)Nc1nccc2occc12 232712341 VGAROUSORTUYRV-UHFFFAOYSA-N 176.219 2.648 0 40 AFAB O=C(c1ccccc1)c1ccco1 399950 CRLNTRZMHKNJSR-UHFFFAOYSA-N 172.183 2.511 0 40 AFAB CC(=O)OC1CCC(C(C)C)CC1 1577384 LUKLZSMNWYKSJB-UHFFFAOYSA-N 184.279 2.764 0 40 AFAB CCCCOC(C)OCCCC 1680840 SWTCCCJQNPGXLQ-UHFFFAOYSA-N 174.284 2.966 0 40 AFAB in-vitro c1ccc2c(c1)[C@@H]1CC[C@H]2O1 12377360 SPELXJYTVLDKGB-AOOOYVTPSA-N 146.189 2.593 0 40 AFAB Cc1ccc(F)c2cccnc12 20281254 XEJHEHMTWJYXGE-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB in-vitro C[C@@H](O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 20391905 IMFGFUBUTCEIME-AVPPRXQKSA-N 196.677 2.824 0 40 AFAB CCCCOc1ccccc1[C@H](C)N 22223411 PSWAAJZLNDGJSN-JTQLQIEISA-N 193.290 2.885 0 40 AFAB CCCOc1ccc(C)cc1[C@@H](C)O 35630157 OAAWHJGFBSYXSM-SNVBAGLBSA-N 194.274 2.837 0 40 AFAB CCOc1cccc2cc(O)ccc12 36404612 BNCWWEADOZHLFE-UHFFFAOYSA-N 188.226 2.944 0 40 AFAB Oc1ccc(-c2cscn2)cc1 57219238 ZDXNEAWEPCZBQO-UHFFFAOYSA-N 177.228 2.516 0 40 AFAB in-vitro Cc1c(F)ccc(N)c1C(F)(F)F 75926529 NZGWXSMGRPJDDP-UHFFFAOYSA-N 193.143 2.735 0 40 AFAB c1cnc2c(-c3ncc[nH]3)cccc2c1 104399682 WILHDXZNJPWBJQ-UHFFFAOYSA-N 195.225 2.625 0 40 AFAB FC1(F)CCN[C@H](c2ccccc2)C1 107256740 QHPYSSMVDHZFPF-JTQLQIEISA-N 197.228 2.746 0 40 AFAB Fc1cccc(C2CC2)c1F 147534473 OUIYMWGSVDUBDO-UHFFFAOYSA-N 154.159 2.842 0 40 AFAB C[C@@H](N)[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350800 SYHVXOTXZPIFPO-DTHBNOIPSA-N 181.323 2.796 0 40 AFAB CCCCCCC(=O)OCCC 1848538 UWZVPQKWYFZLLW-UHFFFAOYSA-N 172.268 2.910 0 40 AFAB endogenous,in-man CCOC(=O)[C@@H]1C(C)=CC=CC1(C)C 5856868 ZANQMOGWQBCGBN-JTQLQIEISA-N 194.274 2.708 0 40 AFAB CN(C)c1nc2ccc(Cl)cc2o1 5879106 HWHKWOBLFUWPLF-UHFFFAOYSA-N 196.637 2.547 0 40 AFAB CN[C@@H](C)CCc1ccc(C)cc1 11631367 ADFCKYISZKTXKR-NSHDSACASA-N 177.291 2.536 0 40 AFAB C[C@H]1CNCc2c1oc1ccccc21 23379260 XIQGIXNRHOALAD-QMMMGPOBSA-N 187.242 2.640 0 40 AFAB CC[C@@H](Cc1ccc(C)cc1)NC 37468586 KBSOMARSARDZFM-LBPRGKRZSA-N 177.291 2.536 0 40 AFAB in-vitro CC(C)CC[C@@H](N)C(C)(C)C 37479344 LJFPUSMWZPOXSC-SECBINFHSA-N 157.301 2.796 0 40 AFAB in-vitro CCCCNc1cccc2[nH]ncc12 37783715 RDXUXNWQTWAGDY-UHFFFAOYSA-N 189.262 2.775 0 40 AFAB CN[C@H](C)/C=C/c1ccc(C)cc1 70452912 PRDRSLUGWHZBTO-OALRPVAKSA-N 175.275 2.616 0 40 AFAB Cc1cc(CO)cc2ccc(F)cc12 238489160 FYTRZCOYGAUMRU-UHFFFAOYSA-N 190.217 2.780 0 40 AFAB CC(C)(F)c1cncc(Cl)c1 242648754 RGCQHWFUOYGJSQ-UHFFFAOYSA-N 173.618 2.940 0 40 AFAB CC1=CCC=C(C)C1 2564211 TYMUFQXLPNZKGZ-UHFFFAOYSA-N 108.184 2.673 0 40 AFAB N[C@@H]1CCC[C@@H]1CCc1ccccc1 6780122 IHXFUYTXTVDHIK-CHWSQXEVSA-N 189.302 2.747 0 40 AFAB CCc1nc2cc(C)ccc2o1 38916066 AGJVECUUCFVCDO-UHFFFAOYSA-N 161.204 2.699 0 40 AFAB CCOc1ccccc1SC 39283324 XBOTXVOFQHVRCN-UHFFFAOYSA-N 168.261 2.807 0 40 AFAB N[C@H]1CCCc2sc(Cl)cc21 60076809 ZBRYZWSSXVHDNF-LURJTMIESA-N 187.695 2.738 0 40 AFAB in-vitro CCN1CCCC[C@@H]1c1cccnc1 72211008 CYNLOZKJYHZTHH-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB Cl/C=C\c1ccccc1 83309234 SBYMUDUGTIKLCR-SREVYHEPSA-N 138.597 2.896 0 40 AFAB CCCCN[C@H]1C[C@H]2CC[C@H]1C2 101616871 JYALEGGFRISDRJ-DCAQKATOSA-N 167.296 2.565 0 40 AFAB CCCCN1C[C@@H]2CCCC[C@H]2C1 1676225 FASTYWSDJVGAGL-RYUDHWBXSA-N 181.323 2.909 0 40 AFAB C/C(Cl)=C\CNCc1ccccc1 2571623 XYAWCYCYPGFLCA-JXMROGBWSA-N 195.693 2.919 0 40 AFAB CCCC[C@@H](O)[C@@H](C)CCC 5226163 MBZNNOPVFZCHID-VHSXEESVSA-N 158.285 2.974 0 40 AFAB CCSCCOCCSCC 5467508 NZLCDJADEWGUAX-UHFFFAOYSA-N 194.365 2.509 0 40 AFAB CCCCOC(C)(C)C 5821429 JJNQHLLBFBGKEL-UHFFFAOYSA-N 130.231 2.602 0 40 AFAB N[C@@H](c1ccc(F)cc1)C1CCC1 19421398 URHZIKVJKQVHEV-LLVKDONJSA-N 179.238 2.626 0 40 AFAB in-vitro CCOC(=O)C1CCCCCCC1 43503403 CGSWRFQBISKHLS-UHFFFAOYSA-N 184.279 2.910 0 40 AFAB FC(F)(F)c1ccc2cc[nH]c2n1 44700134 FGVVPECRYQTHBY-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB in-vitro CC(C)[C@H](N)[C@@H](C)c1ccccc1 72207951 CTPIWOLNCOXPQP-JQWIXIFHSA-N 177.291 2.773 0 40 AFAB Cc1cc(Cl)c(N)cc1Cl 82164588 PLVBBUUBVVJOIB-UHFFFAOYSA-N 176.046 2.884 0 40 AFAB in-vitro CCCSc1cccc(CO)c1 85537351 PICICTDSZNKJLU-UHFFFAOYSA-N 182.288 2.681 0 40 AFAB Cc1cc(O)cc(C)c1C(=O)C(C)C 88120883 YODGNSQPIJGHBD-UHFFFAOYSA-N 192.258 2.848 0 40 AFAB CC[C@@H](CC(=O)O)c1ccccc1 334359 NJEKDDOCPZKREE-VIFPVBQESA-N 178.231 2.655 0 40 AFAB in-vitro Nc1ccc2oc3cccnc3c2c1 5250136 IIPGHNASKDJBFM-UHFFFAOYSA-N 184.198 2.563 0 40 AFAB CCCCCCNCc1ccco1 7261092 VCBILSHADLJGHC-UHFFFAOYSA-N 181.279 2.950 0 40 AFAB CC[C@H]1CCNc2ccccc21 34540190 VWGKOUAMOLNBMK-VIFPVBQESA-N 161.248 2.996 0 40 AFAB CCOC1=N[C@@H](c2ccccc2)CC1 39281819 PCXJSTIQSRKSIN-LLVKDONJSA-N 189.258 2.957 0 40 AFAB NC1([C@H]2CCCc3ccccc32)CC1 63158561 FRLJGCKMOHNNEX-LBPRGKRZSA-N 187.286 2.598 0 40 AFAB Cc1c(F)ccc2cccnc12 75838578 RGAZGOSPJOIUEV-UHFFFAOYSA-N 161.179 2.682 0 40 AFAB in-vitro Clc1nc2c(Cl)cccc2[nH]1 85398988 OWIRVNDMYDSKIJ-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB CC[C@H](C)c1nc(CCCN)cs1 218330646 VEEHFBQHHRCJLR-QMMMGPOBSA-N 198.335 2.548 0 40 AFAB Cc1ccc(O)c(Cl)c1C 1690833 LOAXBLCSZPWRHC-UHFFFAOYSA-N 156.612 2.662 0 40 AFAB in-vitro CO[C@@H]1c2ccccc2CC1(C)C 5190236 RHNOVDGFHCFLEY-LLVKDONJSA-N 176.259 2.956 0 40 AFAB CCN(CC)c1ccc(SC)n1C 5471481 UHMILGAHGKMITH-UHFFFAOYSA-N 198.335 2.593 0 40 AFAB CC(C)c1cc2ccccc2nc1N 19721737 LCQFQPAVZHDKIG-UHFFFAOYSA-N 186.258 2.940 0 40 AFAB CC(C)CN[C@@H]1CCC[C@@H](C)C1 19882953 LHBPUHAIRCOUJI-GHMZBOCLSA-N 169.312 2.811 0 40 AFAB CNc1ccc(OC(C)C)cc1 20473125 HLKXEQAYKCBPNT-UHFFFAOYSA-N 165.236 2.516 0 40 AFAB in-vitro Fc1ccccc1-c1nccs1 41200720 ROOBWNDIPJOSDN-UHFFFAOYSA-N 179.219 2.949 0 40 AFAB CCCCC[C@@H](N)c1ccncc1 53817151 DDBAHZBMYJZLGA-LLVKDONJSA-N 178.279 2.662 0 40 AFAB FC(F)(F)c1cc2cccnc2[nH]1 72194627 UXMRGLRMNQNTGP-UHFFFAOYSA-N 186.136 2.582 0 40 AFAB in-vitro CCCn1cc(C(C)C)cc1C(=O)O 78404800 GWCKETDIBFMVAL-UHFFFAOYSA-N 195.262 2.720 0 40 AFAB CC[C@H]1Oc2ccc(Cl)cc2C1=O 82759537 CQVKEKHEPKVJCP-MRVPVSSYSA-N 196.633 2.694 0 40 AFAB Cc1cc(F)cc([C@@](C)(O)C2CC2)c1 86692678 KVQSMEALMXCEKC-LBPRGKRZSA-N 194.249 2.752 0 40 AFAB C1CC(CNCC2CC3(CCC3)C2)C1 252484043 FMRKREUZOQZEOY-UHFFFAOYSA-N 193.334 2.956 0 40 AFAB CCC(=O)Nc1ccc(C)c(C)c1 362025 PLMXIUPNZHAGEM-UHFFFAOYSA-N 177.247 2.652 0 40 AFAB CC[C@@H](C)[C@@H]1CCCC[C@@H]1O 4404278 HSTMKGFYRGMMOF-UTLUCORTSA-N 156.269 2.584 0 40 AFAB CC(C)O[C@@H]1C=CCCC1 4536744 KBXOGPTXAUOUDV-SECBINFHSA-N 140.226 2.520 0 40 AFAB CN[C@@H](C)CCc1ccc(Cl)cc1 11631383 CXQAZNMORXHYOX-VIFPVBQESA-N 197.709 2.881 0 40 AFAB Cc1cc(C)c2[nH]ccc2c1 12957974 DVHNMQQXLMOZKB-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB in-vitro CCC(C)(C)NC(=O)c1ccccc1 16610109 IIQFNMROYVDHMH-UHFFFAOYSA-N 191.274 2.605 0 40 AFAB CCCCC1CCC(=O)CC1 16637740 CKUNTDNDGXPOPB-UHFFFAOYSA-N 154.253 2.936 0 40 AFAB in-vitro c1ccc2cc([C@@H]3CCNC3)ccc2c1 50267030 UYGNJNQVBNFJGT-CQSZACIVSA-N 197.281 2.917 0 40 AFAB Cc1cc(C)c2cc(O)ccc2n1 82788285 HUQOZLOMZYAWGE-UHFFFAOYSA-N 173.215 2.557 0 40 AFAB CC[C@H](C(=O)O)[C@@H]1CCC[C@H](C)C1 83822793 MJGBBPHDKHWBDT-AEJSXWLSSA-N 184.279 2.924 0 40 AFAB C[C@H]1C[C@H]1COc1ccccc1 85391885 LVQKYINNPWMXPG-UWVGGRQHSA-N 162.232 2.721 0 40 AFAB CC1(C)[C@@H]2CC[C@]1(C)c1n[nH]cc12 104266055 IQTIQGVRWRCLOK-LDYMZIIASA-N 176.263 2.585 0 40 AFAB CC(=O)[C@@H]1CCCC(C)(C)C1 5167023 DXIWBWIDAYBUDF-SECBINFHSA-N 154.253 2.792 0 40 AFAB Fc1ccccc1NCC(F)(F)F 20052397 XXWAVDYNAVOKMP-UHFFFAOYSA-N 193.143 2.800 0 40 AFAB O=C1CCCn2c1cc1ccccc12 34451411 FWPNDEPXGQHQOS-UHFFFAOYSA-N 185.226 2.618 0 40 AFAB C[C@@H](CCC(C)(C)C)C(=O)O 38635046 FOTVZXLILUCNDJ-ZETCQYMHSA-N 158.241 2.533 0 40 AFAB in-vitro Cc1cc2cc[nH]c2cc1C 38881454 VQSHETACGYAGAQ-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB in-vitro Oc1cc2cccc(Cl)c2cn1 67175725 PJMPHLDRYMIZFK-UHFFFAOYSA-N 179.606 2.594 0 40 AFAB CC(C)c1cccc(O)c1F 79057845 HYBMZTXUJPJEDC-UHFFFAOYSA-N 154.184 2.655 0 40 AFAB CCC[C@H](CCCNCC1CC1)OC 85396325 HDMQEWFDBDKDPR-GFCCVEGCSA-N 199.338 2.581 0 40 AFAB Cc1cnc(Nc2ccccc2)nc1 158902165 LIMUEVZERZHXNG-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB CCCn1cc(NCC(C)C)c(C)n1 256053552 RXEJCNXCCOZGTM-UHFFFAOYSA-N 195.310 2.669 0 40 AFAB CC1([C@@](C)(O)c2ccc(F)cc2)CC1 394545 FLIITYURLNJSDL-LBPRGKRZSA-N 194.249 2.833 0 40 AFAB CCCC[C@]1(CC)CCC(=O)OC1 5821980 BACWTVIXOCGZHC-LLVKDONJSA-N 184.279 2.910 0 40 AFAB C[C@H](CCN)CCc1ccccc1 8728861 VJKFEPFTMQEYIZ-NSHDSACASA-N 177.291 2.604 0 40 AFAB Clc1ccnc(N2CCCCC2)c1 20358049 KLXFBLZJGSOTJQ-UHFFFAOYSA-N 196.681 2.725 0 40 AFAB in-vitro CC(C)C(=O)Cc1ccc(F)cc1 32007406 JPHJGAJIOXBGCU-UHFFFAOYSA-N 180.222 2.593 0 40 AFAB in-vitro O=C(O)c1cccn1C1CCCCC1 35431446 WWWXNOQTQNFSOG-UHFFFAOYSA-N 193.246 2.692 0 40 AFAB Cc1cc(C(=O)c2ccccc2)ccn1 45038413 XTMVNVYVPNLZIG-UHFFFAOYSA-N 197.237 2.621 0 40 AFAB Clc1cccnc1NC1CCC1 52211585 ISSNPIPSIYLFIF-UHFFFAOYSA-N 182.654 2.699 0 40 AFAB CC(C)CNc1cnn(C(C)C)c1 61682467 QNMWPOZDDVBLHZ-UHFFFAOYSA-N 181.283 2.532 0 40 AFAB FC(F)(F)/C=C\C(F)(F)F 64370174 NLOLSXYRJFEOTA-UPHRSURJSA-N 164.048 2.667 0 40 AFAB in-vitro Cn1ncc2c1[C@@]1(C)CC[C@H]2C1(C)C 101414583 TZINPEQIWSNFOI-BXKDBHETSA-N 190.290 2.595 0 40 AFAB Cc1ccc(OCC2CCC2)cn1 256052190 MHERZIGIBINKIN-UHFFFAOYSA-N 177.247 2.569 0 40 AFAB Fc1cccnc1N[C@@H]1CCC[C@H]1F 585297643 HWGVVUYKIYUORY-VXNVDRBHSA-N 198.216 2.523 0 40 AFAB Oc1ccc2c(c1)-c1ccccc1C2 1682492 PVUBSZGNXLNTLX-UHFFFAOYSA-N 182.222 2.963 0 40 AFAB in-man CCCC(=O)N1CCCC[C@H]1CC 4901294 IHCUOSILMQTAFN-SNVBAGLBSA-N 183.295 2.578 0 40 AFAB CC(C)N[C@H](C)c1ccccc1 5239969 QFUIZDLZUZDWJH-SNVBAGLBSA-N 163.264 2.746 0 40 AFAB in-vitro Cc1ccccc1[C@H](C)CC(=O)O 20259965 KDNXCJOQOJLCNJ-SECBINFHSA-N 178.231 2.573 0 40 AFAB in-vitro CC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F 37228348 VPYHKHPXVUGJIQ-BDAKNGLRSA-N 196.196 2.657 0 40 AFAB CC[C@@H]1c2ccccc2N[C@@H]1C 74941174 YQTHBLHVUIPAEY-BDAKNGLRSA-N 161.248 2.994 0 40 AFAB CCCCc1ccc(C(=O)O)s1 75576664 ZIPCXUIHYUTKFR-UHFFFAOYSA-N 184.260 2.789 0 40 AFAB in-vitro Clc1ccnc2c1CCCC2 82046802 PAEQYSUYGGYPRU-UHFFFAOYSA-N 167.639 2.614 0 40 AFAB in-vitro CC(C)[C@@H](C)Oc1ccccc1N 87467569 WEKOXUPICLKWIT-SECBINFHSA-N 179.263 2.692 0 40 AFAB CCCOc1cc(F)cc(S)c1 95732635 XNBCSAXHCLQDJL-UHFFFAOYSA-N 186.251 2.903 0 40 AFAB CC[C@@H](Cc1ccc(C)cc1)C(=O)O 11976729 ZORCKUHKWCGHCK-NSHDSACASA-N 192.258 2.648 0 40 AFAB CC[C@H](C)Oc1ccc(CNC)cc1 34657443 DJRFORUWPNQAQF-JTQLQIEISA-N 193.290 2.583 0 40 AFAB O=Cc1ccc(C2CCC2)cc1 82062679 UBLPGLPKDLRMKI-UHFFFAOYSA-N 160.216 2.767 0 40 AFAB in-vitro CC(C)(C)N1O[C@@H]1c1ccccc1 4995638 YFBUTSZDUOMTAP-RWANSRKNSA-N 177.247 2.731 0 40 AFAB c1ccc2c(c1)cc1n2C[C@@H]2CN=N[C@H]12 5594270 KRQCYIVMWCDSOT-CABZTGNLSA-N 197.241 2.778 0 40 AFAB CC/C=C/CCO[C@@H](C)OCC 5761901 PAEBAEDUARAOSG-FGEFZZPRSA-N 172.268 2.742 0 40 AFAB endogenous,in-man CC(C)CN[C@H]1CCCC[C@@H]1C 19945073 UZNFSPGJZQGVEN-QWRGUYRKSA-N 169.312 2.811 0 40 AFAB CC/C=C\C/C=C\CCOC(C)=O 38634210 CMNKZQXSZSHGNF-UTOQUPLUSA-N 182.263 2.852 0 40 AFAB Fc1ncc(Cl)cc1C(F)F 59496877 MLUSBHZAKFOHNP-UHFFFAOYSA-N 181.544 2.812 0 40 AFAB C=CC(=O)N1CCC[C@H](CCC)CC1 70613072 NOCPOFYBQLEILT-NSHDSACASA-N 195.306 2.601 0 40 AFAB Cc1ccc(C(=O)O)cc1C(C)(C)C 83224715 QSYXWOWGFFSWRB-UHFFFAOYSA-N 192.258 2.991 0 40 AFAB Cc1nc(S)ccc1C(F)(F)F 96509853 CBTFJPDJUPEHHB-UHFFFAOYSA-N 193.193 2.698 0 40 AFAB C[C@]12CC3CC(N)(C1)C[C@](C)(C3)C2 100003201 BUGYDGFZZOZRHP-BFUDSRACSA-N 179.307 2.694 0 40 AFAB fda BrC1=C[C@H]2C=C[C@H](C1)C2 100012177 XZYBMUGLFQCKOK-BQBZGAKWSA-N 185.064 2.861 0 40 AFAB C1=C[C@@H]2CCC[C@@H](C=C1)C2 101002656 RMKPUMYHPOBHTI-NXEZZACHSA-N 134.222 2.919 0 40 AFAB CCN(CC)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[C@]3(CC)C2 106587011 WSNIIOHKULYGRI-UJPOAAIJSA-N 193.334 2.763 0 40 AFAB C[C@@H]1C(=O)CC[C@@H]2CCCC[C@H]21 146245301 OATKSURGQMWHRL-GUBZILKMSA-N 166.264 2.792 0 40 AFAB CCc1cccc(C(=O)C2CC2)c1 162358433 CICRQYDZYWKXJF-UHFFFAOYSA-N 174.243 2.842 0 40 AFAB C[C@@H]1CNCc2cc(F)c(Cl)cc21 1857794690 KQRPZNBAJHZTNL-ZCFIWIBFSA-N 199.656 2.686 0 40 AFAB CCCOC(=O)c1cccc(C)c1 1768451 JDUCVMVPIZKWJV-UHFFFAOYSA-N 178.231 2.562 0 40 AFAB CC1C[C@@H](C)[C@H](C)C1 2034530 PNUFYSGVPVMNRN-HTQZYQBOSA-N 112.216 2.689 0 40 AFAB Cc1ccc(Cl)c2nc(N)sc12 45235717 PFEQJVDKGKSNNW-UHFFFAOYSA-N 198.678 2.840 0 40 AFAB in-vitro CN[C@H](C)/C=C/c1ccc(F)cc1F 70452783 QVRNMULLXFCZJL-MPJRPATESA-N 197.228 2.586 0 40 AFAB COCc1cccc(Cl)c1F 220961994 HAKLZOBNHPNTIG-UHFFFAOYSA-N 174.602 2.626 0 40 AFAB Cc1cc(F)cc(C2(CN)CCC2)c1 258021617 IFTHKNVCSGJJDV-UHFFFAOYSA-N 193.265 2.515 0 40 AFAB O=C(O)C(=C1CCC1)c1ccccc1 344469 OMTUDLFOJYVUGD-UHFFFAOYSA-N 188.226 2.709 0 40 AFAB c1ccc(-c2cnsc2)cc1 1703416 RAUUYMXHIUAZCW-UHFFFAOYSA-N 161.229 2.810 0 40 AFAB Cc1cccc(C)c1N=O 5430626 OFQRRUGDGASXKM-UHFFFAOYSA-N 135.166 2.701 0 40 AFAB OC1c2ccccc2Cc2ccccc21 11535742 AKQUOSGXZNGBPT-UHFFFAOYSA-N 196.249 2.673 0 40 AFAB CC[C@@H](C)[C@@H](C)NCc1ccco1 20084073 XQEGZTXLSXXLCF-NXEZZACHSA-N 181.279 2.804 0 40 AFAB CC(C)C(=O)c1ccc(Cl)nc1 26896925 YHXOBWLYRVQSDI-UHFFFAOYSA-N 183.638 2.574 0 40 AFAB COc1ccc(F)cc1C(=O)C(C)C 36157031 DSSMBWGEONAIPN-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB C[C@H](NC=O)c1ccc2ccccc2c1 38534581 UAKUACVJZBWEFO-JTQLQIEISA-N 199.253 2.647 0 40 AFAB CN[C@H](C)/C=C/c1ccccc1Cl 70452951 HIABIHSYDWPOMP-FCZSHJHJSA-N 195.693 2.961 0 40 AFAB CSc1ccc(C)c(F)c1 95729795 GXBXPURGSKUHHB-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB C[C@@H]1CN(c2ccccc2)N=C1Cl 98213551 CMSMOAZNWIWJNL-MRVPVSSYSA-N 194.665 2.695 0 40 AFAB CC(=O)C1CC(C)(C)OC(C)(C)C1 147225709 APSVABSOQKLCLM-UHFFFAOYSA-N 184.279 2.559 0 40 AFAB CCCN1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825726 APZWDDCYNSTPGO-NXEZZACHSA-N 192.306 2.732 0 40 AFAB COc1cc(C2CC2)ccc1F 1250032250 GVAZIVUUKZRYGH-UHFFFAOYSA-N 166.195 2.712 0 40 AFAB C=Cc1c(C)cccc1C 2012372 OWRKXOZFTROHSH-UHFFFAOYSA-N 132.206 2.946 0 40 AFAB in-vitro C[C@H]1CC(C)(C)C[C@@](C)(O)C1 17418148 GIRORVJONOZELH-WPRPVWTQSA-N 156.269 2.584 0 40 AFAB Cc1ccc([C@@H]2C[C@H]2[C@@H](C)N)cc1C 37169398 FPXOSHVPQQHGRT-WXHSDQCUSA-N 189.302 2.754 0 40 AFAB Cc1cc2c(Cl)nccc2o1 39168300 LRXMMHCYTFNTEL-UHFFFAOYSA-N 167.595 2.790 0 40 AFAB in-vitro O=Cc1nc2ccc(Cl)cc2s1 40538929 BYIIXGWFSUPHGC-UHFFFAOYSA-N 197.646 2.762 0 40 AFAB C=Cc1cc(F)cc(F)c1F 71790195 SMRKDGOLBITTHW-UHFFFAOYSA-N 158.122 2.747 0 40 AFAB Cc1cc(F)cc(C(=O)C(F)F)c1 95916985 BLRLIVMXXFOZLQ-UHFFFAOYSA-N 188.148 2.582 0 40 AFAB CC[C@@](C)(CCC(C)C)C(=O)O 1849707 PKJSRUTWBDIWAR-JTQLQIEISA-N 172.268 2.924 0 40 AFAB Clc1ccc(-c2nccs2)cn1 2392664 NBOYQXISDXLPDL-UHFFFAOYSA-N 196.662 2.859 0 40 AFAB in-vitro COc1ccc(C(=O)C(C)C)cc1F 15014315 DPKNPCNFNCRDCF-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB O=Cc1cccc2[nH]cc(Cl)c12 40538173 YNUGQROAODSSTJ-UHFFFAOYSA-N 179.606 2.634 0 40 AFAB in-vitro CCC[C@H](CN)c1cccs1 41168281 WYCHGKDXPNJODT-MRVPVSSYSA-N 169.293 2.591 0 40 AFAB CC1=C[C@@H](C)C[C@@H](/C=C/C(=O)O)C1 44201218 WKCSFGCEXAIEPE-KHSHYHJCSA-N 180.247 2.620 0 40 AFAB [CH2-]c1ccc(Br)cc1 59448426 LHEIFFBNIPCXMA-UHFFFAOYSA-N 170.029 2.631 0 40 AFAB CCNC(=O)C1(CC(C)C)CCCC1 79068802 BZEDZPMKSBEYQL-UHFFFAOYSA-N 197.322 2.729 0 40 AFAB Cc1cc(CNCC2CCC2)c(C)o1 85396399 HILUQGCGSVWEAE-UHFFFAOYSA-N 193.290 2.786 0 40 AFAB COc1ccc2c(c1)[C@H]1C=C[C@H]3[C@H]1[C@H]23 101037043 JXGLXMDIQUFANU-WFFHOREQSA-N 184.238 2.692 0 40 AFAB Cc1ccc(CNC2CCCCC2)[nH]1 226018784 PUMMZWPVEIRNND-UHFFFAOYSA-N 192.306 2.745 0 40 AFAB C[C@H](N)[C@H]1C[C@H]1c1ccccc1Cl 242687512 UKRJLUKQGRFAPQ-SFGNSQDASA-N 195.693 2.791 0 40 AFAB CC[C@@H]1c2cc[nH]c2C[C@H](C)N1CC 260825894 MWRUNZOOURDZSW-JOYOIKCWSA-N 192.306 2.732 0 40 AFAB CC[C@H](C)COc1ccc(O)cc1 1405422 GCQBIYCSSJYFJX-VIFPVBQESA-N 180.247 2.817 0 40 AFAB C/C=C(\C)C(=O)OCC/C=C/CC 1843719 JNWQKXUWZWKUAY-XYLIHAQWSA-N 182.263 2.852 0 40 AFAB CC(C)c1ccc([C@H]2C[C@H]2N)cc1 32006843 NPJVJYLURDCJGT-VXGBXAGGSA-N 175.275 2.625 0 40 AFAB COc1cccc([C@@H]2CCC(=O)C2)c1 32008210 ARRFLEJFTVGOPN-SNVBAGLBSA-N 190.242 2.532 0 40 AFAB CCCCCNc1cccc(F)n1 40711903 YZMVKUBKIDDBLZ-UHFFFAOYSA-N 182.242 2.823 0 40 AFAB Cc1noc(-c2cc3ccccc3[nH]2)n1 45893805 UBDTXYXAWWOYMO-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB c1ccc2cc([C@H]3CCNC3)ccc2c1 50267031 UYGNJNQVBNFJGT-AWEZNQCLSA-N 197.281 2.917 0 40 AFAB N[C@H]1CC[C@H](c2cccc(Cl)c2)C1 57489835 SQVBYSXOQRNRRS-ONGXEEELSA-N 195.693 2.935 0 40 AFAB C[C@H](F)c1ccc(F)cc1 64370200 SAJAJABRLLZJEX-LURJTMIESA-N 142.148 2.856 0 40 AFAB CCCN1CCC[C@@H]1c1ccncc1 72211031 CBEVKTORBBCROH-GFCCVEGCSA-N 190.290 2.629 0 40 AFAB CCCN1CCC[C@H]1c1ccoc1 72221601 PWGMCRGMQIXHND-NSHDSACASA-N 179.263 2.827 0 40 AFAB CCCC(=CC(=O)OC)CCC 96373424 KRIVRZWZACFKEU-UHFFFAOYSA-N 170.252 2.686 0 40 AFAB Oc1cc(-c2cccc(Cl)c2)on1 96529648 KJGNAXMKRVEMSU-UHFFFAOYSA-N 195.605 2.701 0 40 AFAB O=C1CCC[C@@H](c2ccc(F)cc2)O1 146419874 XOJJSCKFUDKCEM-JTQLQIEISA-N 194.205 2.594 0 40 AFAB C[C@H](CCC(=O)O)C1CCCC1 2046202 ZJCKWOJXOPMEIC-MRVPVSSYSA-N 170.252 2.678 0 40 AFAB CCSCCC(C)C 2389865 AGKOQHSTPVLJSQ-UHFFFAOYSA-N 132.272 2.786 0 40 AFAB CC(=O)c1ccc(OCCCF)cc1 2585601 MXMOMEDHZLHMBX-UHFFFAOYSA-N 196.221 2.628 0 40 AFAB in-vitro O=Cc1cccn1CCc1ccccc1 8730275 ITWVWJWDKXWQFS-UHFFFAOYSA-N 199.253 2.543 0 40 AFAB Cc1c(Cl)ccc2cc(CN)[nH]c12 16941565 HECWFEVSLMFIBR-UHFFFAOYSA-N 194.665 2.588 0 40 AFAB in-vitro CCN1CCC[C@H]1c1cccnc1C 72211283 NLHLRXFUVYFMBK-LBPRGKRZSA-N 190.290 2.547 0 40 AFAB O=Cc1ccc(Nc2ccccc2)nc1 72225292 OEIURRDRVYLCCO-UHFFFAOYSA-N 198.225 2.638 0 40 AFAB CCCC[C@@H](CC)CN1CCOCC1 90426475 PLDOUZLGXUWKRT-GFCCVEGCSA-N 199.338 2.535 0 40 AFAB CCCC[C@@H](NN)c1ccc(F)cc1 104570035 FXHYPADPUUXUCL-LLVKDONJSA-N 196.269 2.520 0 40 AFAB CC(C)[C@@H]1C[C@H]2CCCC[C@@H]2N1 197556026 NZWIHEGJSLUPGT-VWYCJHECSA-N 167.296 2.563 0 40 AFAB C[C@@H](N)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 216350703 SYHVXOTXZPIFPO-FYLLDIAZSA-N 181.323 2.796 0 40 AFAB CC[C@H](C)CN[C@H]1CSC1(C)C 388485145 YWRUNARVQAJHHC-IUCAKERBSA-N 187.352 2.516 0 40 AFAB CCc1ccccc1NC(=O)C(C)C 29803 JVFJPLVKFRDSMH-UHFFFAOYSA-N 191.274 2.844 0 40 AFAB C/C=C/C[n+]1cccc2ccccc21 1570014 MYIQEGBNCRSXIV-NSCUHMNNSA-N 184.262 2.703 0 40 AFAB CCCCCCc1cnc(N)s1 3716787 ZDEVQPCYUARWNW-UHFFFAOYSA-N 184.308 2.848 0 40 AFAB Cc1nccnc1Oc1ccccc1 32156561 ACDOXXMFLCWEPV-UHFFFAOYSA-N 186.214 2.577 0 40 AFAB C[C@H]1CC(=O)c2ccccc2S1 32174472 YSYYFHVHCXBCCS-ZETCQYMHSA-N 178.256 2.754 0 40 AFAB in-vitro Brc1coc2cnccc12 32302096 KSJRECIUOPOGCZ-UHFFFAOYSA-N 198.019 2.590 0 40 AFAB CC(C)[C@@H](N)/C=C/c1ccccc1 72207653 SXKPXNISVSYXMX-BCPZQOPPSA-N 175.275 2.683 0 40 AFAB c1cc2c(cc1OC1CCC1)NCC2 107462068 LYLFEOKDPMMKTE-UHFFFAOYSA-N 189.258 2.586 0 40 AFAB CCOC(=O)c1c(C)cccc1CC 145361613 IBKSYKBRFIDYSE-UHFFFAOYSA-N 192.258 2.734 0 40 AFAB C[Si](C)(C)Cc1ccccn1 195773567 NGEDYVJWBRCEEM-UHFFFAOYSA-N 165.312 2.502 0 40 AFAB Cc1cccc2ns[s+]c12 5722665 PQDGYSAQQGQFSO-UHFFFAOYSA-N 168.266 2.947 0 40 AFAB C[C@H](CCN)c1ccc(Cl)cc1 11629507 PAJFYLMVTXJVSX-MRVPVSSYSA-N 183.682 2.792 0 40 AFAB CC(C)N[C@@H]1CCC[C@@H](C)[C@@H]1C 19963285 DEHOCXVAHNPINL-OUAUKWLOSA-N 169.312 2.809 0 40 AFAB COc1c(C=O)ccc2ccccc12 39399981 VPMICVLTBHRPNL-UHFFFAOYSA-N 186.210 2.661 0 40 AFAB in-vitro Cc1ccc(-c2ccnc(C)c2)nc1 45028449 ALFUKBAUFFOYDU-UHFFFAOYSA-N 184.242 2.760 0 40 AFAB Cc1cccc(C(F)F)c1 113415654 UNKWTGRKESTOQP-UHFFFAOYSA-N 142.148 2.933 0 40 AFAB CCCOCc1ccn([C@H](C)CC)n1 408715503 TZZADRLZVMLRRB-SNVBAGLBSA-N 196.294 2.781 0 40 AFAB O=C1CCOc2ccc3ccccc3c21 367422 ZWRLQFJGZTUXDD-UHFFFAOYSA-N 198.221 2.805 0 40 AFAB COC(C)(C)CCC[C@@H](C)[C@H](C)O 3181015 ZJVRYPHKSDHLTC-ZJUUUORDSA-N 188.311 2.599 0 40 AFAB O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 4655021 MYVFQFVSXKPBEM-IVZWLZJFSA-N 182.263 2.678 0 40 AFAB in-vitro COc1ccccc1[C@H](O)C(C)(C)C 5714650 HNWGZBPWSQYULK-NSHDSACASA-N 194.274 2.775 0 40 AFAB CC1(C)[C@@]2(C)CC[C@]1(C)C(=O)C2 5765892 WHTUSNIUKHUYQX-WDEREUQCSA-N 166.264 2.792 0 40 AFAB CCCCOc1ccc(CNC)cc1 19776959 FVEUYNWDYQOUHA-UHFFFAOYSA-N 193.290 2.585 0 40 AFAB Cc1cc(C)c(C)c(CC(=O)O)c1C 36193623 CJALGXCLNXAAAC-UHFFFAOYSA-N 192.258 2.547 0 40 AFAB CCOC(=O)CC/C=C(\C)CC 43875667 XMVRBBIGWOPXLO-VQHVLOKHSA-N 170.252 2.686 0 40 AFAB COC[C@H](C)Nc1ccc(C)cc1F 53172801 MNIAJYADVOERJS-VIFPVBQESA-N 197.253 2.581 0 40 AFAB CNc1ncc(-c2ccccc2)s1 61714276 LPNMADQKOPLFBG-UHFFFAOYSA-N 190.271 2.852 0 40 AFAB in-vitro CC(=O)c1ccc2ccc(O)cc2c1 75577126 PXTYNEKQIRKNEZ-UHFFFAOYSA-N 186.210 2.748 0 40 AFAB CCCCn1c(C)cc(CC)c1C=O 78405101 UTGNENRNMXGBFL-UHFFFAOYSA-N 193.290 2.972 0 40 AFAB Cc1ccnc(N[C@@H]2CCC[C@@H]2F)c1 306318760 SKSKBUFWCFQTAB-VHSXEESVSA-N 194.253 2.693 0 40 AFAB Cc1cc(C)c(/C=C/C(=O)O)cc1C 2554881 OUSXTDXBZCOQIT-SNAWJCMRSA-N 190.242 2.710 0 40 AFAB in-vitro C[C@H]1C[C@H](c2ccccc2)O[C@H](C)O1 4863261 UHICLWNLEIHLGS-HOSYDEDBSA-N 192.258 2.899 0 40 AFAB Cc1ccc([C@@H](C)CCN)cc1C 11629498 OSQKHRGDBCZALP-JTQLQIEISA-N 177.291 2.756 0 40 AFAB O=Cc1cc2cc(Cl)ccc2o1 20390016 AYMDSEGLAHWJLP-UHFFFAOYSA-N 180.590 2.899 0 40 AFAB COc1cccc2nc(S)sc12 36477097 FIDWAAQFVRHGAU-UHFFFAOYSA-N 197.284 2.594 0 40 AFAB Oc1cccc2c(F)cccc12 44681025 KMQITEWKYHQQHH-UHFFFAOYSA-N 162.163 2.685 0 40 AFAB CC(C)Oc1ccc(N)c(Cl)c1 50470678 BLFQSAFYGNQJQR-UHFFFAOYSA-N 185.654 2.709 0 40 AFAB in-vitro C[C@H](O)Cc1ccc(C(C)(C)C)cc1 53784399 HYDGXDVLSFTDQP-JTQLQIEISA-N 192.302 2.907 0 40 AFAB CC[C@@H](O)C(C)(C)c1ccccc1 62773039 FRLRVNXIRKQUKE-LLVKDONJSA-N 178.275 2.735 0 40 AFAB in-vitro C[C@H](O)C1(c2ccccc2)CCCC1 62782620 OLDXGGGHOCSMIT-NSHDSACASA-N 190.286 2.879 0 40 AFAB Cc1ccc([C@@H]2C[C@@H](C)CCN2)o1 71790808 VSCIJPMQUFXFGX-WPRPVWTQSA-N 179.263 2.649 0 40 AFAB in-vitro Cc1cncc2c(Cl)ccnc12 242538746 JDZWSTBURCDZQO-UHFFFAOYSA-N 178.622 2.592 0 40 AFAB c1ccc([C@H]2Cc3ccccc32)nc1 3848191 NTGZBDBSZZQCGJ-LBPRGKRZSA-N 181.238 2.770 0 40 AFAB C(=C\c1ccnnc1)\c1ccccc1 5395903 WHUUTUUXTSPPDS-SREVYHEPSA-N 182.226 2.647 0 40 AFAB biogenic,in-vitro NC1(c2cccc(F)c2)CCCC1 13564835 ZWZDMEVJRLKGEN-UHFFFAOYSA-N 179.238 2.554 0 40 AFAB Cc1nc(CNCCC(C)C)cs1 20252946 UVBKMNNLJGSGQM-UHFFFAOYSA-N 198.335 2.587 0 40 AFAB CCCC(=O)[C@H]1C[C@@H](CC)CCC1=O 43651603 QSWURCLHZPKNOK-VHSXEESVSA-N 196.290 2.751 0 40 AFAB Fc1ccc(Cn2cccc2)cc1F 49578054 UUEAXJYVELINPA-UHFFFAOYSA-N 193.196 2.815 0 40 AFAB OCc1scc(Cl)c1Cl 60138671 MUSYFBSBCIRJAT-UHFFFAOYSA-N 183.059 2.547 0 40 AFAB NCc1cc(Cl)cc(Cl)c1F 75915298 HILZDSSANACEJV-UHFFFAOYSA-N 194.036 2.591 0 40 AFAB Clc1cncc(C2CC2)c1 91365468 VDCMULOWOZXEJD-UHFFFAOYSA-N 153.612 2.612 0 40 AFAB CCCN(CCC)C[Si](C)(C)C 169794347 OBZGQOSZPUAJEK-UHFFFAOYSA-N 187.403 2.986 0 40 AFAB CC(C)[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825924 UNUBIPQUHWMMCX-JOYOIKCWSA-N 192.306 2.588 0 40 AFAB S=c1[nH]nc(Cl)c2ccccc12 162445 ATBJNZOXXLDKML-UHFFFAOYSA-N 196.662 2.946 0 40 AFAB CCCCN1C[C@H]2CCCC[C@@H]2C1 1676224 FASTYWSDJVGAGL-VXGBXAGGSA-N 181.323 2.909 0 40 AFAB CC[C@@H](C)NCc1ccccc1F 8326038 YMNDDCDZEXRZEW-SECBINFHSA-N 181.254 2.714 0 40 AFAB in-vitro CCCC[C@@H](CN)CCC 34291021 CUEUXLBCXLPVSU-VIFPVBQESA-N 143.274 2.552 0 40 AFAB in-vitro Cc1cc2nccc(Cl)c2[nH]1 96321394 ZFMSDARBYGDHJH-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CCCN1Cc2cc[nH]c2C[C@@H]1CC 223715493 FIPNTUBLFWSNDY-NSHDSACASA-N 192.306 2.561 0 40 AFAB COCc1cc(C(C)(C)C)ccc1O 1679472 IEIHVYNZHQWJPE-UHFFFAOYSA-N 194.274 2.836 0 40 AFAB CCCCn1c(C)cc(C=O)c1C 9246029 QWGIRAOWADXHFR-UHFFFAOYSA-N 179.263 2.718 0 40 AFAB Cc1ccc(C)c(C[C@H]2CCCN2)c1 11630852 NMAPYAOGLHNSSA-CYBMUJFWSA-N 189.302 2.598 0 40 AFAB Fc1cc(Cl)c2c(c1)CCCN2 19257365 DRALUZCRYBRUGV-UHFFFAOYSA-N 185.629 2.837 0 40 AFAB CNCc1c(Cl)[nH]c2ccccc12 40447865 PNSYICKPXVZBPI-UHFFFAOYSA-N 194.665 2.541 0 40 AFAB Nc1c(S)cccc1C(F)(F)F 82728875 GYYSBWSFSDFQEN-UHFFFAOYSA-N 193.193 2.576 0 40 AFAB Cc1ccc(C(C)(C)O)cc1Cl 95739214 QFSWBHGERUJKRY-UHFFFAOYSA-N 184.666 2.876 0 40 AFAB CCC[C@@](C)(N)C(C)(C)C 223100273 PHLYUBYGFWTGOW-SECBINFHSA-N 143.274 2.550 0 40 AFAB CC/C=C1/OC(=O)c2ccccc21 156635 NGSZDVVHIGAMOJ-BJMVGYQFSA-N 174.199 2.608 0 40 AFAB endogenous,in-man Nc1cc(F)ccc1OC1CCCC1 19868903 NZKOVMQYELTXOC-UHFFFAOYSA-N 195.237 2.729 0 40 AFAB Cc1cnc(Cl)n1C1CCCC1 22126147 XOLYDLJVNUEKNI-UHFFFAOYSA-N 184.670 2.960 0 40 AFAB CCC(=O)c1cc(C)cc(C)c1 37745998 ORBMFBSJGWKBFA-UHFFFAOYSA-N 162.232 2.896 0 40 AFAB CC(C)CC[C@H]1CCCCN1 51074290 XUXJCYKPWWUNNV-SNVBAGLBSA-N 155.285 2.565 0 40 AFAB in-vitro CC(C)c1ccc(C(=O)O)cc1F 82667874 QPDKPXGVEOIIEQ-UHFFFAOYSA-N 182.194 2.647 0 40 AFAB CC(C)(C)c1ccc(O)cc1F 95709877 CCFDOQQOAVOIIP-UHFFFAOYSA-N 168.211 2.829 0 40 AFAB Brc1cccnc1C1CC1 95829942 XYNYKZSFFFJHQQ-UHFFFAOYSA-N 198.063 2.722 0 40 AFAB C1=CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 100453391 YPOHZFOZYNRWKX-NAKRPEOUSA-N 148.249 2.999 0 40 AFAB Cc1cc(CO)c(C)n1C1CCCC1 161237346 POOFPIZZOTXKNL-UHFFFAOYSA-N 193.290 2.712 0 40 AFAB c1ccc(CCN2CCCCC2)cc1 1668339 DBDVAKGHPZJLTH-UHFFFAOYSA-N 189.302 2.715 0 40 AFAB c1ccc2ncc([C@@H]3CCCN3)cc2c1 6733591 QETHIJNTMQASAU-ZDUSSCGKSA-N 198.269 2.659 0 40 AFAB CC[C@H](C)Oc1ccc(N)c(C)c1 20217262 WREXANZNNRZNGO-VIFPVBQESA-N 179.263 2.755 0 40 AFAB COc1cc(Cl)cc(C(C)=O)c1 34070800 APUPUAUXLNOREF-UHFFFAOYSA-N 184.622 2.551 0 40 AFAB in-vitro CCC(=O)c1cc(C)ccc1F 39618090 RCYNDBKUSYUMGV-UHFFFAOYSA-N 166.195 2.727 0 40 AFAB Cc1cc(C)c(O)c(C(=O)C2CC2)c1 52068520 FWTNMXBAZOVHKJ-UHFFFAOYSA-N 190.242 2.602 0 40 AFAB CCNc1ccc(F)c(C)c1 61096762 VTZCLNWLRDQSRY-UHFFFAOYSA-N 153.200 2.566 0 40 AFAB C[C@]12CC3C[C@](C)(C1)C[C@@](N)(C3)C2 100046459 BUGYDGFZZOZRHP-KVMUQPTRSA-N 179.307 2.694 0 40 AFAB Nc1cnc2cc(F)ccc2c1Cl 165888819 SONSGBIEDUAATH-UHFFFAOYSA-N 196.612 2.610 0 40 AFAB CC1=CC[P@@](=O)(c2ccccc2)C1 478338 DBZGWWBWDYGSRA-ZDUSSCGKSA-N 192.198 2.635 0 40 AFAB N=C(N)c1ccccc1-c1ccccc1 1437950 LNUYLGUBVHEHEL-UHFFFAOYSA-N 196.253 2.638 0 40 AFAB CC(C)[C@H](O)C1CCCCC1 2019935 DZNUOUOIPRQTTB-JTQLQIEISA-N 156.269 2.584 0 40 AFAB in-man CCc1cccc(C(C)C)n1 12358899 FBJCTMMJWADBLG-UHFFFAOYSA-N 149.237 2.767 0 40 AFAB Clc1cccc2c1CC[C@@H]1O[C@H]21 16083202 ZJZWKTAMXHPWGL-VHSXEESVSA-N 180.634 2.726 0 40 AFAB CCC[C@H](C)CNCc1ccco1 20084015 NYULVUYGGVQSFZ-JTQLQIEISA-N 181.279 2.805 0 40 AFAB COc1c(C)cc(Cl)cc1C 28278359 MXAOCQCPDIIBGZ-UHFFFAOYSA-N 170.639 2.965 0 40 AFAB CC(=O)C[C@H](C)SCc1ccco1 33639584 IUNKNKANRUMCNL-VIFPVBQESA-N 198.287 2.880 0 40 AFAB endogenous,in-man C=CC(=O)Nc1ccccc1SC 35219945 YYBMAKHVYXOJJW-UHFFFAOYSA-N 193.271 2.533 0 40 AFAB CCC(C)(C)[C@@H]1CCCNCC1 35359190 NTAYNOPTHOKLKT-SNVBAGLBSA-N 169.312 2.812 0 40 AFAB in-vitro CC[C@H](C)Oc1ccc(N)cc1F 37064859 JUYTUDXINSJQTR-ZETCQYMHSA-N 183.226 2.585 0 40 AFAB Cc1ccc(C)c(OC(F)F)c1 41168500 UVBOURALDIUHOY-UHFFFAOYSA-N 172.174 2.905 0 40 AFAB CNCCC(C)(C)c1ccccc1 61940658 ILTOPEGULLDCEU-UHFFFAOYSA-N 177.291 2.574 0 40 AFAB Cc1ccc2c(C)c[nH]c2c1 82587514 REQGRJQLONTTLF-UHFFFAOYSA-N 145.205 2.785 0 40 AFAB CC1(C)CCNC[C@@H]1c1ccccc1 82882127 BOCJUWGFFDLICP-GFCCVEGCSA-N 189.302 2.790 0 40 AFAB CO[C@H](c1ccc(C=O)cc1)C(C)C 85391609 ZUHYEWSEIIRDKI-LBPRGKRZSA-N 192.258 2.843 0 40 AFAB NCc1ccc2ccc(Cl)cc2c1 108372791 HEUFBNAUGPHCIB-UHFFFAOYSA-N 191.661 2.952 0 40 AFAB in-vitro CC(C)(CCO)C1CCCCC1 165678869 IIWIBQFOUWSNJI-UHFFFAOYSA-N 170.296 2.975 0 40 AFAB COc1cccc(C(F)F)c1OC 219365145 NWGAXQBJGIMPCL-UHFFFAOYSA-N 188.173 2.641 0 40 AFAB Fc1c(Cl)cccc1-c1ccn[nH]1 143036 SEUUZEDVVSVWKS-UHFFFAOYSA-N 196.612 2.869 0 40 AFAB CCCC[N+]1=C[C@H](C)C[C@H](C)C1 1662162 JGQIRXQQSWOMCF-MNOVXSKESA-N 168.304 2.546 0 40 AFAB COc1ccc(C)c2cccnc12 2534086 UANRCFOYUYBNGZ-UHFFFAOYSA-N 173.215 2.552 0 40 AFAB in-vitro CCC[C@@H](C)C(=O)N1CCCC[C@H]1C 5591355 JLABTPWOSMJXHO-GHMZBOCLSA-N 197.322 2.824 0 40 AFAB CC[C@@](C)(O)/C=C\C=C(C)C 17643472 QLRNLHNEZFMRSR-BJPMOSCESA-N 154.253 2.670 0 40 AFAB CN[C@H](C)c1ccc(C)cc1C 22145592 XTNFDYBRUMIEEW-SNVBAGLBSA-N 163.264 2.584 0 40 AFAB in-vitro CC(=O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O 31319819 JKKVIIBTROLMFL-UWVGGRQHSA-N 196.290 2.607 0 40 AFAB CC[C@@](C)(O)c1cccc(Cl)c1 35923627 QECVDIBMWCTOAM-SNVBAGLBSA-N 184.666 2.958 0 40 AFAB CC(C)(C)[C@@H]1CCC(=O)[C@@H](F)C1 36466529 FDEQGSUXDUOCAO-SFYZADRCSA-N 172.243 2.740 0 40 AFAB CC(C)CC[C@H]1CCC[C@H]1N 42397769 RXSOQOARVNFVCY-NXEZZACHSA-N 155.285 2.550 0 40 AFAB in-vitro O=C(c1ccnc(Cl)c1)C1CCC1 43210612 GZVJYDXDZYXOHS-UHFFFAOYSA-N 195.649 2.718 0 40 AFAB CC(C)(C)/C=C/Cl 82214857 VZHQRRKRUURXLI-SNAWJCMRSA-N 118.607 2.785 0 40 AFAB Cc1n[nH]c2cc(Cl)ccc12 89196031 SKHRXDQNSOYCCY-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB CSc1c(O)cccc1Cl 90413337 VORCVBCBFKNSLT-UHFFFAOYSA-N 174.652 2.768 0 40 AFAB CC1(C)[C@H]2CC[C@]1(C)C[C@H]2CC(=O)O 242495695 GMGADCJXOUVOLE-VDDIYKPWSA-N 196.290 2.924 0 40 AFAB C[C@H]1C[C@@](C)(C(=O)O)CCC1(C)C 345859 CTSCBJOZKTVHGO-KWQFWETISA-N 184.279 2.924 0 40 AFAB CC[C@H](C)OC(C)(C)C 2010403 WMZNUJPPIPVIOD-ZETCQYMHSA-N 130.231 2.600 0 40 AFAB in-vitro CC(=O)OCC12CCCC(CCC1)C2 2559165 AKHOEVQNQZYOEK-UHFFFAOYSA-N 196.290 2.910 0 40 AFAB Cc1ccccc1NC(=O)[C@@H]1C[C@H]1C 12975043 IUFIVEDWSLNOHX-NXEZZACHSA-N 189.258 2.590 0 40 AFAB Cc1ccsc1[C@@H](O)c1ccco1 42731128 LKIGLLXWVBJLCE-VIFPVBQESA-N 194.255 2.731 0 40 AFAB Cc1cc2ncsc2cc1C 45235878 QMUXKZBRYRPIPQ-UHFFFAOYSA-N 163.245 2.913 0 40 AFAB Cc1ccnc(NC[C@H]2CC[C@@H]2C)c1 256054089 UWXODMYUDIRJHL-WDEREUQCSA-N 190.290 2.848 0 40 AFAB Cc1nc(Cl)cc(Cl)c1C=O 584633236 XONDNTUBFCVNAZ-UHFFFAOYSA-N 190.029 2.509 0 40 AFAB COc1cc(C)cc(C2CC2)c1 1250034876 JBBNKCGCEPMXDI-UHFFFAOYSA-N 162.232 2.881 0 40 AFAB C[C@@H]1CC(=O)c2cc(Cl)ccc2O1 40011 USFKUIJPHNSYGN-ZCFIWIBFSA-N 196.633 2.694 0 40 AFAB Cc1ccc(C2O[C@@H](C)[C@H](C)O2)cc1 1628418 ALJAKUSUYIRDGN-UWVGGRQHSA-N 192.258 2.817 0 40 AFAB O[C@H]1C[C@H]2CCCc3cccc1c32 1667718 YTTQJGXLFBPAKM-KOLCDFICSA-N 174.243 2.544 0 40 AFAB c1ccc2c(c1)ccc1[nH]cnc12 5615360 HCCNHYWZYYIOFM-UHFFFAOYSA-N 168.199 2.716 0 40 AFAB COc1ccc(C2(C)CC2)cc1 5762166 YDPONOLPXBJBIJ-UHFFFAOYSA-N 162.232 2.747 0 40 AFAB Cc1ccc(-c2ccoc2)nc1C 14982852 YMBTUFOKNRAJLF-UHFFFAOYSA-N 173.215 2.958 0 40 AFAB COc1cccc([C@H]2CCC(=O)C2)c1 32008211 ARRFLEJFTVGOPN-JTQLQIEISA-N 190.242 2.532 0 40 AFAB CCc1cccc(CC)c1NC 34589281 QVNJPMLNHZDCFW-UHFFFAOYSA-N 163.264 2.853 0 40 AFAB in-vitro Cc1cc(C)cc([C@@H]2CCC[C@H]2N)c1 60713941 YNFKTEBHFWDXAF-QWHCGFSZSA-N 189.302 2.898 0 40 AFAB Cc1cc(F)cc(C2(N)CCCC2)c1 86692884 WCBVUDUFPLIGGJ-UHFFFAOYSA-N 193.265 2.862 0 40 AFAB CSc1ccc([Si](C)(C)C)cc1 170014445 IJZLJXUFHVCGMR-UHFFFAOYSA-N 196.391 2.954 0 40 AFAB c1cc2occc2c(NCC2CC2)n1 226568850 GQCKMULTCGVPLY-UHFFFAOYSA-N 188.230 2.650 0 40 AFAB CSc1cn(C)c2ccccc12 160214 LRPYKXTWLJNQFQ-UHFFFAOYSA-N 177.272 2.900 0 40 AFAB OCc1ccc(-c2ccc(F)cc2)o1 569346 DSSCEOQEMFLLEI-UHFFFAOYSA-N 192.189 2.578 0 40 AFAB CCC[C@H](C(=O)O)C1CCCC1 3638520 IDBPUJMARBNOJE-VIFPVBQESA-N 170.252 2.678 0 40 AFAB CC1(C)[C@]2(C)CC[C@@]1(C)[C@H](O)C2 6763620 HROJENNCZLYWII-IEBDPFPHSA-N 168.280 2.584 0 40 AFAB CC1CCN(c2ccccc2)CC1 34527876 VJPATYRREZJCLJ-UHFFFAOYSA-N 175.275 2.923 0 40 AFAB CN(C)c1ccc(C2CC2)cc1 34539867 OKADPDHOJOPUCB-UHFFFAOYSA-N 161.248 2.630 0 40 AFAB Cc1nc(Cl)c2c(C)csc2n1 40538541 JYVYSSMMLABHII-UHFFFAOYSA-N 198.678 2.962 0 40 AFAB in-vitro C[C@@H](C[C@@H]1CCNC1)c1ccccc1 42784185 MKUNJVRWICYWMC-RYUDHWBXSA-N 189.302 2.790 0 40 AFAB Fc1ccc([C@H]2CCCN2)cc1Cl 72201780 PJWVATQQJDYNQI-SNVBAGLBSA-N 199.656 2.904 0 40 AFAB CCc1ccccc1[C@](C)(O)C1CC1 96543342 HPAJGSZPYCKCAF-CYBMUJFWSA-N 190.286 2.867 0 40 AFAB Clc1cccc2cnnc(Cl)c12 199612317 BXZKGECTSQRDDP-UHFFFAOYSA-N 199.040 2.937 0 40 AFAB Nc1cccc(SC(F)F)c1F 604221497 BWDMEZRNBZGJHP-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB Cc1oc2c(O)cccc2c1C 1657318 WUDQPDHAFHIDFS-UHFFFAOYSA-N 162.188 2.755 0 40 AFAB CCCCOC(=O)/C=C/c1ccoc1 1684876 VTTNYHLGPBTZOT-SNAWJCMRSA-N 194.230 2.636 0 40 AFAB CCCC(F)(Cl)Cl 2555170 OBBZUPRNUSGSGQ-UHFFFAOYSA-N 145.004 2.887 0 40 AFAB CC(C)C[C@H]1CCCC[C@@H]1O 22017943 IKYSUHQDDSDEHS-ZJUUUORDSA-N 156.269 2.584 0 40 AFAB CC(C)(C)OC(=O)CC1CCCC1 34479923 KWOUWJQXSRDGDE-UHFFFAOYSA-N 184.279 2.908 0 40 AFAB Cc1ccc([C@H]2CCCCCN2)o1 68576074 QGDVTEBOBGTUQK-SNVBAGLBSA-N 179.263 2.793 0 40 AFAB in-vitro COc1cc(F)c(C(F)F)cc1F 238345311 NINJORBJHCQKAB-UHFFFAOYSA-N 194.127 2.911 0 40 AFAB CCCCCC(=O)N1CCCCC1 1690169 WQQIRPPFBDVVLP-UHFFFAOYSA-N 183.295 2.579 0 40 AFAB Cc1csc[n+]1C1CCCCC1 1715446 UNIANBXDTRXCIH-UHFFFAOYSA-N 182.312 2.849 0 40 AFAB NCC[C@@H](c1ccccc1)C1CC1 11629569 MWBBHONRMGNKFE-LBPRGKRZSA-N 175.275 2.529 0 40 AFAB CC[C@@H](C)Nc1ccccc1OC 19772173 IRVVMONEHZRXFI-SECBINFHSA-N 179.263 2.906 0 40 AFAB FC(F)Oc1cccc2c1NCCC2 22161254 HJNVCPDINIURFY-UHFFFAOYSA-N 199.200 2.646 0 40 AFAB in-vitro Fc1cc(F)c2ncccc2c1F 33505825 DFYPWUZXTWLPSC-UHFFFAOYSA-N 183.132 2.652 0 40 AFAB Cc1cccc(C2CCNCC2)c1C 38539239 UTCWSIVLNMSABR-UHFFFAOYSA-N 189.302 2.770 0 40 AFAB Clc1snc2ccccc12 38888459 CIFCCUQGFJASPU-UHFFFAOYSA-N 169.636 2.950 0 40 AFAB in-vitro Cc1ccc2ccc(Cl)c(N)c2n1 40538026 CAAZWIQTXWCMCG-UHFFFAOYSA-N 192.649 2.779 0 40 AFAB CCC1CCC(O)(C(F)(F)F)CC1 43367925 MCRVAURYJSGMBO-UHFFFAOYSA-N 196.212 2.880 0 40 AFAB CCCN1CCC[C@@H]1c1ccco1 72221548 KVEUQCYSOIZCMB-SNVBAGLBSA-N 179.263 2.827 0 40 AFAB COCc1ccc(-c2ccccn2)cc1 95740161 NUFCWDSTLPOTFE-UHFFFAOYSA-N 199.253 2.895 0 40 AFAB CCN(CC)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@@]23CC 1240808 WSNIIOHKULYGRI-SYLRKERUSA-N 193.334 2.763 0 40 AFAB CCCC[N+]1=C[C@@H]2CCC[C@@H](C2)C1 1615102 YQCNOXOIOCSOLL-NEPJUHHUSA-N 180.315 2.690 0 40 AFAB CCCCCOC(=O)NC(C)(C)C 1690143 RETXQMNESMJJLX-UHFFFAOYSA-N 187.283 2.701 0 40 AFAB Cc1ccc(C)c2c1ccn2C 2807737 XQUJABNJSHCXAN-UHFFFAOYSA-N 159.232 2.795 0 40 AFAB CC(C)[C@@H]1CC[C@H](C)C[C@]1(C)O 3132654 DTSZTPPMUGNHKT-DCAQKATOSA-N 170.296 2.830 0 40 AFAB Nc1cccc2c1[nH]c1ccccc12 5162822 YJKJAYFKPIUBAW-UHFFFAOYSA-N 182.226 2.903 0 40 AFAB CC[C@@H](C)NC(C)(C)C(C)C 17498892 OIFXKQQPEJXDBP-SECBINFHSA-N 157.301 2.809 0 40 AFAB CCOCCCN[C@@H]1CCCC[C@@H]1C 19962815 SJZNTXQJEUDLBX-NWDGAFQWSA-N 199.338 2.581 0 40 AFAB C[C@@H]1CCCc2ncccc21 20972175 IVYOJVOUKFQVHZ-MRVPVSSYSA-N 147.221 2.521 0 40 AFAB C[C@H](O)Cc1ccc2ccccc2c1 34310637 YVOGOZKBNGQERR-JTQLQIEISA-N 186.254 2.763 0 40 AFAB Cc1cccc(-c2ccc(N)nc2)c1C 41209428 DLOBNMGODHNQOZ-UHFFFAOYSA-N 198.269 2.948 0 40 AFAB in-vitro CC(=O)CSCc1ccccc1C 47820231 YBMQFUAHGVQJBI-UHFFFAOYSA-N 194.299 2.817 0 40 AFAB Cc1noc(-c2ccc3cc[nH]c3c2)n1 61957964 WLUZSHRIDNWJMS-UHFFFAOYSA-N 199.213 2.526 0 40 AFAB C[C@@H](CC1CC1)NCc1ccccc1 69662004 ZKWQOFDMUQAOIF-NSHDSACASA-N 189.302 2.965 0 40 AFAB C=Cc1ccc(=S)[nH]c1C 72224837 PWVAMTRQCUSGFS-UHFFFAOYSA-N 151.234 2.696 0 40 AFAB CC(C)(C)C1CCC(C(=N)N)CC1 78210709 AEMXQJFRFAAWJM-UHFFFAOYSA-N 182.311 2.775 0 40 AFAB in-vitro N[C@@H]1CCC(F)(F)c2ccccc21 107270997 WFHLIRLZMYBECO-SECBINFHSA-N 183.201 2.572 0 40 AFAB C=Cc1ccnc(Cl)c1F 169799076 KRCYYTMNCUKFFM-UHFFFAOYSA-N 157.575 2.517 0 40 AFAB CCC[C@H]1C[C@@H](OCCC(C)C)CN1 217859779 ZXXMQBRASDRNED-NWDGAFQWSA-N 199.338 2.580 0 40 AFAB CN[C@H](C)Cc1cccc2occc12 299817136 FTXAAPPHMKXGSC-SECBINFHSA-N 189.258 2.583 0 40 AFAB in-vitro CCC[C@@H]1CCCCC[C@@H]1NC(C)=O 28295 JKPDKSYZRLVCRX-NEPJUHHUSA-N 197.322 2.872 0 40 AFAB Sc1ccc(Cl)c(S)c1 388264 HCDLDZCJYMCKQH-UHFFFAOYSA-N 176.693 2.917 0 40 AFAB FC12CCC(F)(CC1)CC2 1721668 BYTCFKXDXCWSGA-UHFFFAOYSA-N 146.180 2.771 0 40 AFAB CC[C@@]1(O)c2ccccc2CC[C@@H]1C 1758754 XNOVQRDWWZNITD-GWCFXTLKSA-N 190.286 2.867 0 40 AFAB Cc1ccc2nc(C)cc(=S)n2c1 8804390 KSASJGNFIWHDCY-UHFFFAOYSA-N 190.271 2.681 0 40 AFAB Cc1cc(C(=O)O)c(C)n1C(C)(C)C 22223474 SSNZRPLAJLEKDT-UHFFFAOYSA-N 195.262 2.558 0 40 AFAB COc1ccc2oc(C=O)c(C)c2c1 30714526 HPEMQCFJPXREND-UHFFFAOYSA-N 190.198 2.562 0 40 AFAB CCOc1ccc(C(C)=O)cc1C 36193946 BHTAQCNFJDHCGG-UHFFFAOYSA-N 178.231 2.596 0 40 AFAB CC(C)(C)C(=O)[C@H]1CCCCCC1=O 43651198 LRMZIYCTHBMFID-VIFPVBQESA-N 196.290 2.751 0 40 AFAB CSc1ccc(C(C)(C)O)cc1 95739209 CFXFRIBPANBRQC-UHFFFAOYSA-N 182.288 2.636 0 40 AFAB CCC1(CC)CCCC1=O 142650476 SYAMECZRQXLGDW-UHFFFAOYSA-N 140.226 2.546 0 40 AFAB CC[C@]1(C)C[C@@H]1NC(=O)OC(C)(C)C 222879240 CSWKRFWIYLSNMU-GZMMTYOYSA-N 199.294 2.700 0 40 AFAB CCc1c[nH]c2ccc(Cl)nc12 307007471 GQIBUYNAGWLQQC-UHFFFAOYSA-N 180.638 2.779 0 40 AFAB COc1cc(F)cc(C(=O)C(C)C)c1 307675567 FUKVDBUOTZPEQP-UHFFFAOYSA-N 196.221 2.673 0 40 AFAB Cn1c(-c2ccco2)nc2ccccc21 572339 YVQCETOZYJRBBS-UHFFFAOYSA-N 198.225 2.833 0 40 AFAB COC(C)(C)CCC[C@H](C)[C@@H](C)O 2581959 ZJVRYPHKSDHLTC-VHSXEESVSA-N 188.311 2.599 0 40 AFAB C[C@H](NN)c1ccc(C(C)(C)C)cc1 19275552 ORTQSLGZPUPDQN-VIFPVBQESA-N 192.306 2.508 0 40 AFAB c1ccc2c(c1)CCC[C@@H]2c1ncc[nH]1 29046509 BLXFHJKHZWXNDP-LBPRGKRZSA-N 198.269 2.878 0 40 AFAB in-vitro O=Cc1csc(-c2cccs2)n1 37974034 JBPRGDHUZOZOIF-UHFFFAOYSA-N 195.268 2.684 0 40 AFAB in-vitro CC(C)[C@H](CC1CCCC1)C(=O)O 42011625 SPIOVZORWGHRTD-JTQLQIEISA-N 184.279 2.924 0 40 AFAB in-vitro CC(C)CCOc1ccc(N)c(F)c1 44421974 JWYJQVHBTMDLNV-UHFFFAOYSA-N 197.253 2.833 0 40 AFAB Clc1c[nH]c2ccnc(Cl)c12 44713145 GLQFIQWONRCSGP-UHFFFAOYSA-N 187.029 2.870 0 40 AFAB C=Cc1ccc(N(CC)CC)nc1C 72224314 MOQNQQCWKXFSEH-UHFFFAOYSA-N 190.290 2.879 0 40 AFAB O=Cc1cnc2ccc(Cl)cc2c1 74271137 KLRONTAVJKLJQI-UHFFFAOYSA-N 191.617 2.701 0 40 AFAB Cc1nc2cc(N(C)C)ccc2s1 96346784 HOIYOMZFZPQCSG-UHFFFAOYSA-N 192.287 2.671 0 40 AFAB CCCC[C@H]1C[C@H](OCC(C)C)CN1 217857920 ODOYSLIYVYKESC-RYUDHWBXSA-N 199.338 2.580 0 40 AFAB CC(C)Nc1cc(C2CCC2)ncn1 669481540 XCFVTGMUNCUDMU-UHFFFAOYSA-N 191.278 2.564 0 40 AFAB CCC[C@H]1O[C@H](C)CC(C)(C)O1 1693637 PGMLMEISMYASAA-BDAKNGLRSA-N 172.268 2.717 0 40 AFAB C[S@](=O)/C=C/C=C/c1ccccc1 2027776 FNRJQDRZOIQVST-WEVJXKQASA-N 192.283 2.592 0 40 AFAB CC(=O)[C@H](C)Oc1c(C)cccc1C 3134336 AOOWNECAAOZGOK-NSHDSACASA-N 192.258 2.660 0 40 AFAB Cc1c(Cl)ccc2cc(C=O)[nH]c12 16941643 GVYXEDLXHCERMZ-UHFFFAOYSA-N 193.633 2.942 0 40 AFAB in-vitro O[C@@H](c1cccc(F)c1)c1ccco1 33945041 AXCXUHDGIOMCHP-NSHDSACASA-N 192.189 2.500 0 40 AFAB O=C(c1ccc(Cl)cc1)C(F)F 34545993 UVQWPRFEOFCDLY-UHFFFAOYSA-N 190.576 2.788 0 40 AFAB CC(C)C1(C(=O)O)CCCCC1 39953599 VQYXSRKVNPPTTM-UHFFFAOYSA-N 170.252 2.678 0 40 AFAB CC[C@@H](C)c1nc(C)cc(Cl)n1 51690402 AHLDBLRZNGKNRD-ZCFIWIBFSA-N 184.670 2.952 0 40 AFAB CCOc1cccc2ccoc12 71255510 JEYRMGDIDIYHKK-UHFFFAOYSA-N 162.188 2.832 0 40 AFAB CSc1cc(C)ccc1F 90413634 KWIKCFBSSLMUMY-UHFFFAOYSA-N 156.225 2.856 0 40 AFAB C1=C[C@@H]2C[C@@H]1c1ccccc12 100037027 IEGYXSAHRKJELM-RKDXNWHRSA-N 142.201 2.827 0 40 AFAB CCc1nc(C2CCC2)cs1 259342309 QYRLHMZDHZSQQK-UHFFFAOYSA-N 167.277 2.973 0 40 AFAB CC1(C)[C@]2(C)CC[C@@]1(Cl)C[C@@H]2O 4962617 DUHPAWBYUJBSES-FXBDTBDDSA-N 188.698 2.555 0 40 AFAB CCNCc1cccc2ccccc12 8227312 JFVQSRKXAAXZIK-UHFFFAOYSA-N 185.270 2.949 0 40 AFAB CCC[C@@H](O)c1cc(F)ccc1OC 36157159 TVCUJDSWEAXPSM-SNVBAGLBSA-N 198.237 2.668 0 40 AFAB CC(C)c1ccc2c(c1)C(=O)[C@H](C)O2 43633178 OLUVTZRYCADIKY-QMMMGPOBSA-N 190.242 2.774 0 40 AFAB C1=C[C@@H]2c3ccccc3N[C@H]2CC1 59651397 KZMXLSSGYPWVTP-PWSUYJOCSA-N 171.243 2.914 0 40 AFAB O=Cc1cc(C2CCCCC2)on1 74305342 PAEIVEJJJBWBLW-UHFFFAOYSA-N 179.219 2.535 0 40 AFAB CC(C)(C)[C@@H]1CCC[C@H](N)CC1 82025292 JJRUOAOJNGXQNV-ZJUUUORDSA-N 169.312 2.940 0 40 AFAB in-vitro CCCCCC[C@@H]1CCC[C@H]1NN 104556355 CBDYMWOOXPHFDK-GHMZBOCLSA-N 184.327 2.589 0 40 AFAB C[C@H](CC1OCCO1)CC(C)(C)C 492501 AUTULYGUYGPRMN-SECBINFHSA-N 186.295 2.822 0 40 AFAB C/C=C/C=C/CC 1601385 XTJLXXCARCJVPJ-TWTPFVCWSA-N 96.173 2.529 0 40 AFAB CSc1ccccc1/C=C/C(=O)O 2504939 WZDPWPJXLVVUEV-VOTSOKGWSA-N 194.255 2.506 0 40 AFAB Cc1cc2ccccc2ccc1=O 3847099 DVPSDPRLPHEFDN-UHFFFAOYSA-N 170.211 2.508 0 40 AFAB Cc1ccccc1NC[C@H]1CCCO1 20056197 BQDGMKYGKAOPLZ-LLVKDONJSA-N 191.274 2.586 0 40 AFAB C[C@H](NC1CC1)c1cc(F)ccc1F 22141798 BHDGVQKAAKACFR-ZETCQYMHSA-N 197.228 2.778 0 40 AFAB CC[C@H](O)Cc1cc(C)ccc1C 49257840 ZIJRUMXIXDAINH-LBPRGKRZSA-N 178.275 2.617 0 40 AFAB O[C@H]1CCC[C@@H]1c1cccc(Cl)c1 53751868 XBJWMSMUZCFGKY-MNOVXSKESA-N 196.677 2.968 0 40 AFAB in-vitro CC(C)CC[C@H](N)c1ccncc1 53817148 KNPSAXQUMSPFKT-NSHDSACASA-N 178.279 2.518 0 40 AFAB Cc1c(N)sc2ccccc12 60314254 RPCPLTVQOZJMOT-UHFFFAOYSA-N 163.245 2.792 0 40 AFAB CCN1CCC[C@@H]1c1cncc(C)c1 72211334 VXQLDCBDULJVKR-GFCCVEGCSA-N 190.290 2.547 0 40 AFAB O=C1CC2(CCC2)Oc2ccccc21 74941970 VAHPFHDJAVFATB-UHFFFAOYSA-N 188.226 2.575 0 40 AFAB in-vitro C[C@H]1CC(C)(C)Nc2ccc(N)cc21 82390286 NLMDUGXYOSVZJF-QMMMGPOBSA-N 190.290 2.967 0 40 AFAB CCOc1ccc(SC)cc1F 95739521 FKWQTIQANGROGO-UHFFFAOYSA-N 186.251 2.946 0 40 AFAB [CH]1[CH][CH][C](C2=CCCC2)[CH]1 100057038 IFNZLZBRZTUFHH-UHFFFAOYSA-N 131.198 2.502 0 40 AFAB C[C@H]1CCC[C@@H](C(=O)O)C1(C)C 200346213 GYRWYFATYQRIOB-YUMQZZPRSA-N 170.252 2.533 0 40 AFAB Cc1c(F)cccc1[C@H]1C[C@@H]1[C@@H](C)O 218695771 NFZOHHBTLCICDG-FBIMIBRVSA-N 194.249 2.618 0 40 AFAB O=C1NC(=S)C(=C2CCCC2)S1 4376087 GIYXFKFRGVIQNH-UHFFFAOYSA-N 199.300 2.598 0 40 AFAB CC(C)CC(=O)c1cccs1 32006527 HPNIWPZCGICRIJ-UHFFFAOYSA-N 168.261 2.977 0 40 AFAB in-vitro CN[C@H](C)c1cccc(OC(C)C)c1 34822215 XYTLXAJKPLLDKY-SNVBAGLBSA-N 193.290 2.754 0 40 AFAB CN[C@H](Cc1ccc(F)cc1)C(C)C 37467892 DEWJBBAPGXIXNI-GFCCVEGCSA-N 195.281 2.612 0 40 AFAB in-vitro COc1ccccc1-c1ccc[nH]1 38282356 UCSKMYPSQKBZGR-UHFFFAOYSA-N 173.215 2.690 0 40 AFAB Cc1cccc2cccc(O)c12 38887378 MFDXXXWLWCGCBA-UHFFFAOYSA-N 158.200 2.854 0 40 AFAB C=Cc1ccccc1CC 59511929 VTPNYMSKBPZSTF-UHFFFAOYSA-N 132.206 2.892 0 40 AFAB CCOc1ccc2ncsc2c1 95935973 TUNFIJNORLACKR-UHFFFAOYSA-N 179.244 2.695 0 40 AFAB C[Si](C)(C)c1ccc(F)c(F)c1 195756216 TVUOAIQGAFOTAV-UHFFFAOYSA-N 186.277 2.510 0 40 AFAB O=Cc1c(F)ccc2sccc12 1083812451 BVPOCDHZTMNPTC-UHFFFAOYSA-N 180.203 2.853 0 40 AFAB ClC1(Cl)[C@@H]2CCC[C@H]21 1665047 HNNSUVSMKQVPCJ-RFZPGFLSSA-N 151.036 2.590 0 40 AFAB Cc1nccnc1Nc1ccccc1 1687847 TXGHXWMKUWXPQZ-UHFFFAOYSA-N 185.230 2.529 0 40 AFAB CN[C@H](C)c1ccccc1Cl 22169207 UEVNECVWVMFIRG-SSDOTTSWSA-N 169.655 2.620 0 40 AFAB CC[C@]1(C)N=C(C)[C@@H](C)S1 31343058 CUKBJUCZKNWFOP-HTQZYQBOSA-N 157.282 2.709 0 40 AFAB Nc1ccc(SC(F)F)cc1F 34098975 OMBYSASGCHEGIU-UHFFFAOYSA-N 193.193 2.723 0 40 AFAB CC(C)(C)c1ccc(C=O)s1 34412396 GJUJYHIUGGUILF-UHFFFAOYSA-N 168.261 2.858 0 40 AFAB CCC[C@H](O)c1cccc(OCC)c1 37464398 GAIHIUGWECQKRW-LBPRGKRZSA-N 194.274 2.919 0 40 AFAB CCc1ccc([C@@](C)(O)CC)cc1 39038705 ZNIRIVAVKZKTFQ-LBPRGKRZSA-N 178.275 2.867 0 40 AFAB C[C@H]1C[C@@H](C(=O)O)CC(C)(C)C1 40740267 GEZQGBWIXDEHRJ-JGVFFNPUSA-N 170.252 2.533 0 40 AFAB in-vitro CCCC(=O)[C@H]1CCCCCC1=O 43651220 AIJVRUSZADVTRP-SECBINFHSA-N 182.263 2.505 0 40 AFAB Cc1cc2c(Cl)nccc2[nH]1 44713148 GZRNWDOHXHJRDZ-UHFFFAOYSA-N 166.611 2.525 0 40 AFAB in-vitro CCC[C@@H](O)c1cccc(F)c1C 95729229 YKTRAALAJPDGMI-LLVKDONJSA-N 182.238 2.968 0 40 AFAB CC1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C 100077302 RRBYUSWBLVXTQN-UICFKRDXSA-N 136.238 2.689 0 40 AFAB biogenic,in-vitro Cc1ccc(C(=O)C(F)F)s1 156619276 ZBAXUYDCZDIJRH-UHFFFAOYSA-N 176.187 2.504 0 40 AFAB Cc1ccc(F)cc1C1(CN)CCC1 257960420 BVKFRLLPLLZRSC-UHFFFAOYSA-N 193.265 2.515 0 40 AFAB C=Cc1cccc(Br)c1N 307416754 ZHGLPBJSUUZSTB-UHFFFAOYSA-N 198.063 2.674 0 40 AFAB Cc1ccc(OC(=O)C2CC2)c(C)c1 363930 AMALOTCAMSFBNJ-UHFFFAOYSA-N 190.242 2.619 0 40 AFAB CCCCN(C(C)=O)c1ccccc1 1688259 ZWDZJRRQSXLOQR-UHFFFAOYSA-N 191.274 2.840 0 40 AFAB CCN(CC)C(=O)[C@H]1CCCC[C@@H]1C 1733497 FTBXTZIPJSJXQD-QWRGUYRKSA-N 197.322 2.681 0 40 AFAB C[C@H]1C[C@@H]1c1ccccc1 2560407 OXZUHSZKOFUBFW-WPRPVWTQSA-N 132.206 2.810 0 40 AFAB in-vitro CC(=O)O[C@H](C)CCC=C(C)C 5751251 ZAKWGQOSOHQPJA-SECBINFHSA-N 170.252 2.684 0 40 AFAB endogenous,in-man CCCN[C@H](C)c1ccc(F)cc1 19515862 ARLKPYRUMJJANB-SECBINFHSA-N 181.254 2.886 0 40 AFAB Cc1ccc(F)cc1NC(C)C 19953558 BMNJIKZYDCWEJM-UHFFFAOYSA-N 167.227 2.954 0 40 AFAB CC(C)=CCOc1ccc(CO)cc1 20031059 ZUQPPOJQDWBDPS-UHFFFAOYSA-N 192.258 2.524 0 40 AFAB C[C@H](CCc1ccccc1)NC1CC1 22212975 AHRICYXVJUOKJQ-LLVKDONJSA-N 189.302 2.760 0 40 AFAB Cc1ccc(Cl)cc1CCC(=O)O 36204125 BXJUARFGIUVTFV-UHFFFAOYSA-N 198.649 2.666 0 40 AFAB CCC[C@@H](O)Cc1ccc(C)cc1 37465516 XMKYLHFEJYDJGC-GFCCVEGCSA-N 178.275 2.699 0 40 AFAB CC(C)[C@@H](N)[C@@H](C)c1ccccc1 72207952 CTPIWOLNCOXPQP-CMPLNLGQSA-N 177.291 2.773 0 40 AFAB Cc1ccc(C2([C@@H](C)O)CC2)cc1C 84350483 UWHVZJLOYNRZRG-LLVKDONJSA-N 190.286 2.716 0 40 AFAB Cc1ccc([C@H]2CCCN(C)O2)cc1 5052972 SZLYOURTTIGMRX-GFCCVEGCSA-N 191.274 2.693 0 40 AFAB Cc1ccc(C[C@@H]2CCCN2)cc1C 11630849 RQVINXPNJAMRFB-ZDUSSCGKSA-N 189.302 2.598 0 40 AFAB CCCNC(=O)c1cc(C)c(C)s1 12903901 FUHMFSVXUQHYHA-UHFFFAOYSA-N 197.303 2.505 0 40 AFAB CC[C@@H](O)c1ccc(C)c(C)c1 32006283 KHJQNHYNWLQKAJ-LLVKDONJSA-N 164.248 2.747 0 40 AFAB CCC(N)(CC)CC(C)C 37380397 JXMDAJHGLLVXQW-UHFFFAOYSA-N 143.274 2.550 0 40 AFAB Cc1cc(C)c2[nH]c3c(c2c1)CCC3=O 49538516 KMKYXIFZQHHKHB-UHFFFAOYSA-N 199.253 2.914 0 40 AFAB Cc1ccc2c(C=O)c[nH]c2c1C 77597299 YAOSDNRJZXXVCG-UHFFFAOYSA-N 173.215 2.597 0 40 AFAB C/C=C\CCc1ccncc1 90211662 GPWIRQVGUXBSNL-IHWYPQMZSA-N 147.221 2.590 0 40 AFAB CC1(C)[C@]2(Cl)CC[C@]1(C)[C@@H](O)C2 100517691 DUHPAWBYUJBSES-SFGNSQDASA-N 188.698 2.555 0 40 AFAB FCc1ccccc1Br 107255677 BTIXPTNTJSUTHH-UHFFFAOYSA-N 189.027 2.919 0 40 AFAB Cc1ccc(CN2C[C@H]3CC[C@H]2C3)o1 336614302 QHZGTMOGHWVGJS-QWRGUYRKSA-N 191.274 2.572 0 40 AFAB