smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccc(C)cc1-c1cscn1 1520058 IBFVYCNOXHSXRS-UHFFFAOYSA-N 219.309 3.517 0 30 BHAC Fc1cc(S)c(Cl)c(Br)c1 263620203 XJDUTMTVXYXFDI-UHFFFAOYSA-N 241.512 3.530 0 30 BHAC CC(C)=CCC[C@H](C)CC(=O)OC(C)C 33506059 ACFVGWNYKXYWHV-LBPRGKRZSA-N 212.333 3.711 0 30 BHAC C[C@H]1OC2(CCC(C(C)(C)C)CC2)O[C@@H]1C 34064689 RTRJMEYMKAXBNK-GHMZBOCLSA-N 226.360 3.743 0 30 BHAC CSc1cccc(-c2ccc(C=O)cc2)c1 4204284 LOABASGTVKEQOX-UHFFFAOYSA-N 228.316 3.888 0 30 BHAC FC(F)COc1cnc(Cl)c2ccccc12 142523574 RLBXJHQLVLCENH-UHFFFAOYSA-N 243.640 3.532 0 30 BHAC CC[C@H](O)[C@H](C)[C@H](C)[C@H](C)C(C)(C)C 256081494 QIKQWLYMJZQXFA-USZNOCQGSA-N 200.366 3.712 0 30 BHAC Oc1ccc(Sc2ccccc2)cc1 5604184 XAYCNCYFKLSMGR-UHFFFAOYSA-N 202.278 3.543 0 30 BHAC in-vitro CCC[C@@H](O)CC(C)(C)c1ccccc1 5841643 ARNFSIFLXMFHBV-CYBMUJFWSA-N 206.329 3.515 0 30 BHAC CC(C)CCC[C@H](C)CCC[C@@H](C)O 33506416 GNJORAZPXCKMSY-QWHCGFSZSA-N 200.366 4.000 0 30 BHAC CCCCC[C@H]1CC[C@H](OC(=O)CC)C1 33608017 BWSWHVCPJCKMRH-RYUDHWBXSA-N 212.333 3.689 0 30 BHAC Oc1ccc(Cl)cc1Oc1ccccc1 71789612 PUJRASZLZCXERM-UHFFFAOYSA-N 220.655 3.838 0 30 BHAC Oc1c(Cl)c(Cl)c(Cl)c2cccnc12 1602263 UCYJDCBBSWMOTP-UHFFFAOYSA-N 248.496 3.901 0 30 BHAC c1ccc(CN[C@H]2CCCCC23CCC3)cc1 1535640740 ZSOZUISXFHDFDJ-HNNXBMFYSA-N 229.367 3.889 0 30 BHAC CNc1nc(-c2ccc(Cl)s2)cs1 117751 BRCFEYHPEDRVIM-UHFFFAOYSA-N 230.745 3.567 0 30 BHAC C=C1c2ccccc2CCc2cccc(CNC)c21 2008518 RDPWYSJKXHFDNV-UHFFFAOYSA-N 249.357 3.566 0 30 BHAC Clc1ccc2c(Br)c[nH]c2c1 33426804 RUCALMJLRFNHGD-UHFFFAOYSA-N 230.492 3.584 0 30 BHAC CC[C@H](O)[C@H](C)/C=C/[C@@H]1CC=C(C)C1(C)C 33953517 VMTWNGOLSSRRNR-KSPBFEQXSA-N 222.372 3.942 0 30 BHAC COc1ccc(-c2ccc3[nH]ccc3c2)cc1 6793816 XGCLMZXVTHDCGI-UHFFFAOYSA-N 223.275 3.844 0 30 BHAC CC[C@H](O)/C=C/C[C@H]1CC=C(C)C1(C)C 33953495 RHQDMXYIGACKOH-KELULYIISA-N 208.345 3.696 0 30 BHAC CCC1=N[C@H](C)Cc2cc3c(cc21)CCCC3 39102689 ZVIRSJIMMBCIFO-LLVKDONJSA-N 227.351 3.709 0 30 BHAC CCC(C)(C)c1ccc([C@@H](C)C(=O)O)cc1 39120409 JEFYGXDZTPYKDU-SNVBAGLBSA-N 220.312 3.562 0 30 BHAC Cc1cc2ccc(Cl)cc2c(Cl)n1 122286112 OGHAEMCBPGWRAP-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC COc1ccc(C=Cc2ccccc2)cc1 2265208093 XWYXLYCDZKRCAD-UHFFFAOYSA-N 210.276 3.866 0 30 BHAC CC(C)Cc1cc(O)cc(CC(C)C)c1 5760115 DLUMXTSYXVRNIP-UHFFFAOYSA-N 206.329 3.789 0 30 BHAC Cc1c(O)c(Cl)cc(Cl)c1Cl 32155143 IAGVLEMVUDJCJS-UHFFFAOYSA-N 211.475 3.661 0 30 BHAC Clc1cc(C(Cl)(Cl)Cl)ccn1 78521192 OZWGAPIBLKKBIG-UHFFFAOYSA-N 230.909 3.562 0 30 BHAC CNc1ccc2[nH]c(Cc3ccccc3)cc2c1 223688339 DOKOQNSAUKTQDD-UHFFFAOYSA-N 236.318 3.800 0 30 BHAC Clc1cc(Br)cc2c1CCC2 212278976 YODURFYCCBRNNV-UHFFFAOYSA-N 231.520 3.591 0 30 BHAC O=Cc1cccc(-c2ccc3ccccc3n2)c1 31997523 IBPRTGBCAVNVDQ-UHFFFAOYSA-N 233.270 3.714 0 30 BHAC C/C(F)=C(\F)c1nc2ccccc2s1 96334349 XKDWGZURRVDLTF-RMKNXTFCSA-N 211.236 3.924 0 30 BHAC Nc1cc2ccccc2c(N)c1-c1ccccc1 96333712 IJTBLNVJSBGHPF-UHFFFAOYSA-N 234.302 3.671 0 30 BHAC CC[C@H](C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 251666744 CEVCMCWHMHJEQS-FUTJPDQTSA-N 238.371 3.791 0 30 BHAC endogenous,in-man O=C1OC(=CC=Cc2ccccc2)c2ccccc21 2265279033 BWRXEDXIEAKICC-UHFFFAOYSA-N 248.281 3.911 0 30 BHAC CCCCN[C@@H](CCCC)C(=O)c1ccccc1 2265385229 UCYMCSGVJDYDIO-HNNXBMFYSA-N 247.382 3.818 0 30 BHAC O=C(/C=C/c1cccs1)Nc1ccc(F)cc1 73897 ZNPMMIABBKTXGN-BQYQJAHWSA-N 247.294 3.539 0 30 BHAC OC1[C@@H](C2CCCC2)CC[C@@H]1C1CCCC1 39319747 MJPCOTFVFDYATP-ZIAGYGMSSA-N 222.372 3.754 0 30 BHAC CC(=O)c1ccc(Br)cc1C(F)F 219843980 BNEYFKXJJMLGDZ-UHFFFAOYSA-N 249.054 3.589 0 30 BHAC CCC(=O)OC1CCC(C(C)(C)CC)CC1 5768247 GVISYVOTFWAAPI-UHFFFAOYSA-N 226.360 3.935 0 30 BHAC CC(C)N=C1C=CC(=Nc2ccccc2)C=C1 5845376 CMLIIAXXSZLMPO-UHFFFAOYSA-N 224.307 3.735 0 30 BHAC CC1=C[C@H]([C@]2(C)OC[C@@H](C)O2)CC(C)(C)C1 38636992 XODOBODQNVUHDA-MBNYWOFBSA-N 224.344 3.520 0 30 BHAC COC(=O)[C@@]1(C)CCC2=CCCC(C)(C)[C@@H]2C1 38645168 ZMXFFZBRNBVZAS-DOMZBBRYSA-N 236.355 3.712 0 30 BHAC O=Cc1ccc(-c2cccc3cccnc23)cc1 6863641 FNDHXVSLQZNIHR-UHFFFAOYSA-N 233.270 3.714 0 30 BHAC COC(OC)[C@H]1CC=C2[C@@H](CCCC2(C)C)C1 197720993 NGYZYRXYCMYEAN-RYUDHWBXSA-N 238.371 3.768 0 30 BHAC Clc1nc(C2CCCCC2)cs1 61714249 YMTJWPRSJRWRSR-UHFFFAOYSA-N 201.722 3.844 0 30 BHAC in-vitro Cc1ccc(Cl)c2ccc(Cl)nc12 70055095 DYWKIBFRFGZQPW-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC in-vitro COC(OC)[C@@H]1CC=C2[C@H](CCCC2(C)C)C1 197721026 NGYZYRXYCMYEAN-VXGBXAGGSA-N 238.371 3.768 0 30 BHAC COc1cc(-n2cccc2)cc(C(F)(F)F)c1 138112 RQOSODWHDVNBDM-UHFFFAOYSA-N 241.212 3.505 0 30 BHAC C[C@@H](F)Sc1nc2ccccc2s1 45235997 WMULAASIZYWFJR-LURJTMIESA-N 213.302 3.704 0 30 BHAC CC[C@@H]1CC=C[C@@H](C)[C@]12CCCCC2=O 308716624 RZVAIFDYXDLJKW-YRGRVCCFSA-N 206.329 3.738 0 30 BHAC CC[C@@]12CC[C@@H](C1)[C@H](C1(O)CCCCC1)C2 5924197 XVOKPNRYHDZDMX-BFHYXJOUSA-N 222.372 3.898 0 30 BHAC CC(C)(C)[C@@H](N)CCc1ccc(Cl)cc1 34328133 ZQWCUAACDYXPHE-LBPRGKRZSA-N 225.763 3.646 0 30 BHAC C[C@@H]1[C@H](C(=O)C(C)(C)C)C[C@H]2C[C@H]1C2(C)C 2265328756 SZKFPONEWNZHQL-WRWGMCAJSA-N 222.372 3.920 0 30 BHAC Cc1c(F)ccc2nc(Br)sc12 238491382 JGNVUZSOZFZPTO-UHFFFAOYSA-N 246.104 3.506 0 30 BHAC C[C@@H]1CC2=C(CC[C@H](C(C)(C)C)C2)C1=O 33637703 WMCWNNBGYNWSMY-KOLCDFICSA-N 206.329 3.738 0 30 BHAC CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 38633808 QRNRDDOCTUBDCB-XJFOESAGSA-N 239.403 3.610 0 30 BHAC CCC[C@@](C)(C(=O)OC)C1CCCCC1 143202350 VCCZXUFUICXVRJ-CYBMUJFWSA-N 212.333 3.546 0 30 BHAC c1ccc(CCOc2ccc3[nH]ccc3c2)cc1 34537736 DEGRFCVVZUGCAW-UHFFFAOYSA-N 237.302 3.789 0 30 BHAC CCOc1ccc(Nc2ccccc2)cc1 2004503 SEKMXHXGKOKENQ-UHFFFAOYSA-N 213.280 3.829 0 30 BHAC C=C=C(c1ccccc1)c1ccc(OC)cc1 90531185 UNRUGJYVECVDQQ-UHFFFAOYSA-N 222.287 3.912 0 30 BHAC CC1(c2ccc(Br)cc2)CCC1 306972893 LHCUVZLZYNLLSW-UHFFFAOYSA-N 225.129 3.891 0 30 BHAC Oc1c(Cl)c(Cl)c2ccccc2c1O 82184139 ANNNCXKMPNELGJ-UHFFFAOYSA-N 229.062 3.558 0 30 BHAC C[C@H](COc1ccccc1)c1ccccc1 96329032 OBHYJDKEQGKEMO-CYBMUJFWSA-N 212.292 3.869 0 30 BHAC CC(=O)OCC[C@@H]1CCC[C@@H]2CCCC[C@H]21 238790316 LPBNUZWICDSCNG-MELADBBJSA-N 224.344 3.546 0 30 BHAC CC[C@@H](c1cccc(Cl)c1)N1CCCC1 33868176 UASXOFPFXIELLQ-ZDUSSCGKSA-N 223.747 3.887 0 30 BHAC CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@H](C)[C@H]1C 33953525 UBAUJRANUAYEKE-NWEDTLKCSA-N 206.329 3.760 0 30 BHAC C[C@@H](CO)c1ccc2c(c1)C(C)(C)[C@H](C)C2(C)C 6030530 FADUOCSCUWPALK-NWDGAFQWSA-N 246.394 3.987 0 30 BHAC CCCCC(=O)O[C@H]1CCC=CCCC1 38646099 WIJXCQOLWPIWPZ-LBPRGKRZSA-N 210.317 3.609 0 30 BHAC CC[C@H]1CC[C@H](C2CCC(O)CC2)CC1 389505290 AVGOGVDPWQSBIM-HXZBBRIXSA-N 210.361 3.754 0 30 BHAC CC(=O)OC[C@@H](C)C=C1CCCCCCC1 33611112 RUFVZOVYGPWUAD-LBPRGKRZSA-N 224.344 3.856 0 30 BHAC CCC(=O)C/C=C/[C@H]1CC=C(C)C1(C)C 5768039 YZZSBPWKVIUTHA-SYTKJHMZSA-N 206.329 3.904 0 30 BHAC Cc1ccc([C@@H](N)c2cccc(Cl)c2)cc1 19804207 SHKAUKMYGXMNSX-CQSZACIVSA-N 231.726 3.697 0 30 BHAC CCOCCCCCCCCCCCCO 82017639 JHDRIKBVRZZHCU-UHFFFAOYSA-N 230.392 3.916 0 30 BHAC CCCCCCO[C@H]1C=C(C)[C@@H](O)C(C)=C1C 96327836 BFFGFEKHLGNSHJ-LSDHHAIUSA-N 238.371 3.609 0 30 BHAC C[C@H](C(=O)O)c1ccc2oc3ccccc3c2c1 38614625 SJZYLHAGVNSSLO-VIFPVBQESA-N 240.258 3.774 0 30 BHAC Clc1cccc(/C=C\Br)c1 212387987 CDPDVBVBLJTZEI-PLNGDYQASA-N 217.493 3.706 0 30 BHAC CC1=C[C@H](OC=O)C[C@H](C)[C@H]2CC(=C(C)C)C[C@@H]12 256082944 DMDRCZJUQQXMNF-QCEMKRCNSA-N 248.366 3.877 0 30 BHAC Sc1nc2c(Cl)cc(Cl)cc2s1 1605105 HQTGCWTXGMCPKZ-UHFFFAOYSA-N 236.148 3.892 0 30 BHAC Cn1c2ccccc2c2cc(Cl)ccc21 3138232 GUUSSKQJYYBLRX-UHFFFAOYSA-N 215.683 3.985 0 30 BHAC C=C/C=C/C/C=C/C[C@@H](C)NCCCC 33843418 JEAJDIWSQBQTHU-NLTHHERASA-N 207.361 3.843 0 30 BHAC CCC1=C(C)/C(=C/c2[nH]c(C)cc2C)N=C1 45806266 FGBOTNBNXTVXJB-AUWJEWJLSA-N 214.312 3.783 0 30 BHAC CCCCC[C@H](CC)COC(=O)C(C)C 33637325 WTUQRNIKYKFKCP-LBPRGKRZSA-N 214.349 3.792 0 30 BHAC Cc1nc2ccc(C(F)(F)F)cc2nc1Cl 220605724 PRFPCGUDBQRSIX-UHFFFAOYSA-N 246.619 3.610 0 30 BHAC CC1(/C=C/c2ccccc2)SCCS1 2002124 QISXAAMXSFLABQ-BQYQJAHWSA-N 222.378 3.896 0 30 BHAC COCCC/C=C1\C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 141937629 XRHVLQZJSWNRMK-LWCPDUJSSA-N 220.356 3.796 0 30 BHAC Nc1cccc(OCc2ccccc2)c1Cl 40435317 VLQMYHQFXHDKJL-UHFFFAOYSA-N 233.698 3.501 0 30 BHAC Fc1ccc(-c2ccc3[nH]ccc3c2)cc1 16947384 FZEPXXHITBIOIY-UHFFFAOYSA-N 211.239 3.974 0 30 BHAC CC(=O)OCC[C@@H]1CCC[C@@H]2CCCC[C@@H]21 142200916 LPBNUZWICDSCNG-IHRRRGAJSA-N 224.344 3.546 0 30 BHAC CC1(C)C(=O)CC[C@]2(C)c3ccccc3CC[C@@H]12 5963906 FREICZOWKOVUIG-WMLDXEAASA-N 242.362 3.896 0 30 BHAC CCN(CC)C(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256082829 BSGVGVMGCACGDE-MELADBBJSA-N 239.403 3.563 0 30 BHAC Cc1c(F)ccc2sc(Br)nc12 238491873 PTEPNZCNUBCBQG-UHFFFAOYSA-N 246.104 3.506 0 30 BHAC Cc1nc2cc(C)c(C3CC3)cc2s1 39105203 UWACNWNTXQWMGK-UHFFFAOYSA-N 203.310 3.791 0 30 BHAC C[C@@H](C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)N(C)C 2265357447 DQEZEEGEILINCQ-SBJFKYEJSA-N 221.388 3.543 0 30 BHAC CC(C)(C)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O 104839991 CBQDYDCHZZWCRJ-UTUOFQBUSA-N 212.377 3.856 0 30 BHAC O=C(O)c1ccc(-c2ccc(C(F)F)cc2)cc1 567977974 SCZMWNVDKAEPIV-UHFFFAOYSA-N 248.228 3.989 0 30 BHAC CCCCCCOC(=O)/C=C/c1ccccc1 2598059 UYWPFEKMTYDVQM-VAWYXSNFSA-N 232.323 3.823 0 30 BHAC CCn1c(C)csc1=Nc1c(C)cccc1C 334157130 NTZQTVXPHBTWOA-UHFFFAOYSA-N 246.379 3.727 0 30 BHAC CNc1ccc(Oc2ccc(C)cc2)cc1 15446552 OWXKTXVMSOHECT-UHFFFAOYSA-N 213.280 3.829 0 30 BHAC N[C@H](CCc1ccccc1)c1cccc(Cl)c1 37533766 LNZUOHYDTGDPHV-OAHLLOKOSA-N 245.753 3.973 0 30 BHAC CC[C@@H]1CCC[C@H](C)[C@@]12CCCC[C@H]2O 299803522 WCWLAHZMVRUOCS-DGAVXFQQSA-N 210.361 3.754 0 30 BHAC CC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@@]2(C)C1 256424988 JNPCAUBXOJEGKN-XXASBNNISA-N 232.367 3.674 0 30 BHAC CCCC(=O)[C@@H](C)C(=O)[C@@H](C)CC=C(C)C 32165057 CFGSDQZJQUFHTO-NWDGAFQWSA-N 224.344 3.553 0 30 BHAC CC(=O)c1cc2cc(Cl)cc(Cl)c2o1 145500 AUTCPQOVYQYOQU-UHFFFAOYSA-N 229.062 3.942 0 30 BHAC Clc1ccc(/C=C\Br)cc1 83306833 ZTBMGKTZOOAZBH-WAYWQWQTSA-N 217.493 3.706 0 30 BHAC CC1=CC[C@H]([C@@H](C)C[C@H]2CCCO2)CC1 255991727 ODEPOTOWUZWOLA-MELADBBJSA-N 208.345 3.938 0 30 BHAC CCOC[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@@H]2C 256090306 NGUXECYSEAJIMC-YTFOTSKYSA-N 224.388 3.977 0 30 BHAC FC(F)(F)c1cccc2ccsc12 114175855 ZIMDUVYFMGCYAB-UHFFFAOYSA-N 202.200 3.920 0 30 BHAC S=c1[nH]c(=S)c2cc(Cl)ccc2[nH]1 68823 WBPLGJJUOXEWIB-UHFFFAOYSA-N 228.729 3.608 0 30 BHAC CCC(=O)[C@@H]1CCC(C)(C)c2ccccc21 5818672 GNONYQJSCSRZOC-GFCCVEGCSA-N 216.324 3.821 0 30 BHAC CC[C@@H]1CCN[C@H]1C[C@@H](C)CC(C)(C)C 6706932 UWIIMVSWLWCKND-UPJWGTAASA-N 211.393 3.837 0 30 BHAC Cc1csc2sc(-c3cc[nH]n3)c(C)c12 125925 GPOBCYOWVVZNOT-UHFFFAOYSA-N 234.349 3.970 0 30 BHAC c1ccc(-c2ccc(-c3ccccn3)nc2)cc1 2525160 OPPMNBYHIZCEGC-UHFFFAOYSA-N 232.286 3.811 0 30 BHAC CC(=O)c1cc(Cl)c(Cl)c(Cl)c1 140055154 YFIHAWSUYAGEPD-UHFFFAOYSA-N 223.486 3.849 0 30 BHAC C[C@@H](C(=O)O)c1ccc(Oc2ccccc2)cc1 32165764 CQWOKJLMSWMOCJ-LLVKDONJSA-N 242.274 3.667 0 30 BHAC CC(C)(C)[C@H]1CCC[C@](N)(C(F)(F)F)CC1 83438799 JQLDMVFQXHBNML-GXSJLCMTSA-N 237.309 3.873 0 30 BHAC in-vitro CCCCCCC1=CCC[C@H]1OC(C)=O 5820259 KGARLMJLKLKQMZ-CYBMUJFWSA-N 210.317 3.609 0 30 BHAC CCCC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1 33637337 UIFRJGOCMUXTRV-WDEREUQCSA-N 212.333 3.545 0 30 BHAC CSc1cccc(-c2ccc(O)cc2)c1 65339995 PPKUNSKCGLTKBK-UHFFFAOYSA-N 216.305 3.781 0 30 BHAC CCCCCC[C@@H]1C(=O)CC[C@@H]1CC(C)=O 33637124 GKRBJMBHXBOAAL-OLZOCXBDSA-N 224.344 3.531 0 30 BHAC Cc1ccccc1COC(=O)c1ccccc1C 60570332 MBIGBQIEPKEBLI-UHFFFAOYSA-N 240.302 3.660 0 30 BHAC CN(C(=O)OC(C)(C)C)c1c[nH]c2ccccc12 257352846 NTQOZUSGPFAKMZ-UHFFFAOYSA-N 246.310 3.539 0 30 BHAC Clc1ccc2sc(N3CCCC3)nc2c1 105817 MYTACYKRYCBPNS-UHFFFAOYSA-N 238.743 3.550 0 30 BHAC Fc1ccc(-c2ccncc2Cl)cc1 47203915 VORAGPYNROJBAW-UHFFFAOYSA-N 207.635 3.541 0 30 BHAC Oc1ccc(C(F)(F)F)c(Cl)c1Cl 59442599 INENZQCIDORHDO-UHFFFAOYSA-N 231.000 3.718 0 30 BHAC CC(C)(C)[C@@H]1CC[C@@H](O)[C@@H](C(C)(C)C)C1 226452179 CBQDYDCHZZWCRJ-GRYCIOLGSA-N 212.377 3.856 0 30 BHAC CC(C)=CCC[C@]1(C)O[C@@H](C)C[C@@H](C)O1 255980553 JEGUBNOJTVJCMA-ITGUQSILSA-N 212.333 3.663 0 30 BHAC CCCCOc1ccc(OCCCC)c(N)c1 1847722 KGHVJZBVGOZVPN-UHFFFAOYSA-N 237.343 3.627 0 30 BHAC CC[C@]12CCCC[C@H]1N(C(C)=O)c1ccccc12 33791731 HRRXIJHLUMENRL-HZPDHXFCSA-N 243.350 3.644 0 30 BHAC Cc1ccc2c(-c3ccoc3)ccnc2c1 44138522 IUOFXJJMNYWFSQ-UHFFFAOYSA-N 209.248 3.803 0 30 BHAC CCCCCCC(=O)[C@H](O)CCCCCC 5512474 PQESRTWBQJRGON-CYBMUJFWSA-N 228.376 3.857 0 30 BHAC Cc1ccc2nc(-c3ccco3)sc2c1 45238208 YUNHSYGZUPHMMG-UHFFFAOYSA-N 215.277 3.865 0 30 BHAC C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 33953514 HCXHHVYXOBMFPA-PVRLVMSYSA-N 238.371 3.957 0 30 BHAC CC1=CC[C@@H](/C=C/C(C)(C)[C@H](C)O)C1(C)C 34849909 QZFSNJAQFWEXEA-MZWKFTRPSA-N 222.372 3.942 0 30 BHAC CCC[C@H](O)CC[C@@H]1CC[C@H]2C[C@H]1C2(C)C 256078838 KHBHMJKIAFOZKG-XDQVBPFNSA-N 224.388 4.000 0 30 BHAC O=C1[C@H](C2CCCC2)CC[C@H]1C1CCCC1 32228717 BGBNGMHHBLRBET-KBPBESRZSA-N 220.356 3.962 0 30 BHAC Oc1cc(-c2ccncc2)cc(-c2ccncc2)c1 47215900 ALODHLBOHCOHIS-UHFFFAOYSA-N 248.285 3.516 0 30 BHAC CC1(C)[C@H]2CC[C@@]1(C)[C@](O)(c1ccccc1)C2 100066535 GJOSGKNJWBGNSY-NUEKZKHPSA-N 230.351 3.720 0 30 BHAC CCCC(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1 33637340 UIFRJGOCMUXTRV-GHMZBOCLSA-N 212.333 3.545 0 30 BHAC Clc1cc(Oc2ccccc2Cl)ncn1 37342089 LNKQYIFWCOQSMX-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC CCCCC(CCCC)=C1CCOC1=O 223671685 JBNJTUOIVHSQKE-UHFFFAOYSA-N 210.317 3.610 0 30 BHAC O=C(O)C1=C[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]12 17157521 UYRVSIYBUBTAGZ-CYDGBPFRSA-N 234.339 3.624 0 30 BHAC NCc1csc(-c2ccc3c(c2)CCCC3)c1 398032572 OBJMCEBLSRGFHP-UHFFFAOYSA-N 243.375 3.753 0 30 BHAC N[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 90225748 UFNZLQSUZBZPGP-SNVBAGLBSA-N 249.663 3.769 0 30 BHAC in-vitro Brc1cc2cccccc-2c1 86862162 ODMXMWPTFILDLI-UHFFFAOYSA-N 207.070 3.554 0 30 BHAC Cc1cc2ccc(Cl)cc2nc1Cl 20271028 QYWWVQLUBNPSGD-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC CC(C)[C@@H]1CC[C@@](C)(CCCO)[C@H](C)C1 200250783 MTWMWFCFJBOGBM-MGPQQGTHSA-N 212.377 3.857 0 30 BHAC CC(=O)[C@@H]1CCC=C(C)[C@H]1CC=C(C)C 5767040 ZHYAKXDSFODDQC-KGLIPLIRSA-N 206.329 3.904 0 30 BHAC biogenic COC(=O)[C@@]1(C)CCC2=C(C1)C(C)(C)CCC2 38644069 JLQDNUAEHHGXMP-HNNXBMFYSA-N 236.355 3.856 0 30 BHAC Cn1nc(-c2ccccc2)c2cc(Cl)ccc21 34570859 ZPSAQECLBWENQS-UHFFFAOYSA-N 242.709 3.894 0 30 BHAC CC(C)=Cc1ccccc1Br 196823626 ZJWPKCADKDSSMP-UHFFFAOYSA-N 211.102 3.872 0 30 BHAC Cc1cccn2cc(-c3ccccc3Cl)nc12 72288 PZAXDTVVEOFSPB-UHFFFAOYSA-N 242.709 3.963 0 30 BHAC Oc1ccc2c(c1)CCc1ccc(Cl)cc1N2 2540034 BEUOXJAYIRYSAR-UHFFFAOYSA-N 245.709 3.888 0 30 BHAC ON=Cc1ccccc1Oc1cccc(Cl)c1 254825994 CQTYNUSPJAQAPN-UHFFFAOYSA-N 247.681 3.940 0 30 BHAC O=C1CCC(c2ccccc2Cl)CC1 71511372 GDYQZEPMJGRCRI-UHFFFAOYSA-N 208.688 3.567 0 30 BHAC C[C@@H]1CN[C@@H](c2cccc(Cl)c2Cl)C1 3705266 DIAGUHURTABACS-OIBJUYFYSA-N 230.138 3.664 0 30 BHAC CCC(=O)O[C@@H](C)[C@H](C)CCC=C(C)C 5768328 PVOXDQPDUIZDLB-NEPJUHHUSA-N 212.333 3.711 0 30 BHAC Clc1ccc(C2CC2)c(Br)c1 72193374 PFIKPGXZRASECP-UHFFFAOYSA-N 231.520 3.980 0 30 BHAC CC(=O)O[C@H](C)[C@@H](C)CC1CCCCC1 6020446 RHMWRFZWUIGVGE-WDEREUQCSA-N 212.333 3.545 0 30 BHAC Nc1nc2cc(-c3ccccc3)ccc2s1 34446557 XPAKYVNUINGBTH-UHFFFAOYSA-N 226.304 3.546 0 30 BHAC Cc1c(N)cccc1O[C@H](C)c1ccccc1 70988312 UFVPJELDXUYHNC-GFCCVEGCSA-N 227.307 3.717 0 30 BHAC CC[Sn](CC)(CC)C(C)C 195778466 KXDZEAOZOYUDRH-UHFFFAOYSA-N 248.986 3.905 0 30 BHAC CC(C)=CCC/C(C)=C/Cc1c[nH]c(C(=O)O)c1 2507154 UEQIBCOZMSTCSW-KPKJPENVSA-N 247.338 3.948 0 30 BHAC in-vitro CCCC[C@@H](CC)C(=O)OCCc1ccccc1 33610778 DLUUSIFAGWCEES-OAHLLOKOSA-N 248.366 3.989 0 30 BHAC FC(F)(F)c1cccc(NCC2CCC2)c1 83838209 MPDOUGUGIVBSGZ-UHFFFAOYSA-N 229.245 3.917 0 30 BHAC Fc1ccc(Nc2ccc(F)c(F)c2)cc1F 1595360 ZRJAVMVAQXIURD-UHFFFAOYSA-N 241.187 3.987 0 30 BHAC N[C@H](c1cccc(C(F)(F)F)c1)C1CCC1 19968768 QCRHNPDAGIZQGD-NSHDSACASA-N 229.245 3.505 0 30 BHAC CC(C)(C)[C@@H]1CCC[C@](N)(C(F)(F)F)CC1 83438798 JQLDMVFQXHBNML-MWLCHTKSSA-N 237.309 3.873 0 30 BHAC in-vitro CCC[C@H](O)C[C@H]1CCCc2ccccc21 84718587 NQPFAVCGSKZBIG-KGLIPLIRSA-N 218.340 3.658 0 30 BHAC in-vitro O=C(O)C1=C[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]12 5566973 UYRVSIYBUBTAGZ-RVMXOQNASA-N 234.339 3.624 0 30 BHAC CC[C@@H](N)c1ccccc1-c1ccccc1 148446140 BZNRNXBVLKBESG-OAHLLOKOSA-N 211.308 3.763 0 30 BHAC C[Si](C)(C)C(c1ccncc1)[Si](C)(C)C 196487797 POPCRORJDHTLJJ-UHFFFAOYSA-N 237.495 3.920 0 30 BHAC CC1=C2C/C=C(/C)CC/C=C(/C)C[C@@H]2OC1=O 15255772 SLGKCOCDZZQQLY-FWTSASMKSA-N 232.323 3.695 0 30 BHAC CC[C@H](C)CC[C@](C)(CC)OC(C)=O 5924752 JFKHPWLOPZASHC-JQWIXIFHSA-N 200.322 3.545 0 30 BHAC Cc1cc2c(Br)ccc(C)c2[nH]1 84233803 XDAAMKFWLDHBIY-UHFFFAOYSA-N 224.101 3.547 0 30 BHAC Brc1ccc2c(c1)C1(CCC2)CC1 82330729 PPZJEMLYEOMFBB-UHFFFAOYSA-N 237.140 3.817 0 30 BHAC CCCCCC(=O)OCC[C@H](C)CC 33607760 SAMSOMFUNDLFFI-LLVKDONJSA-N 200.322 3.546 0 30 BHAC C[C@@H](N)c1ccccc1-c1ccc(F)cc1F 38072338 AEBRNFBTJDRRBX-SECBINFHSA-N 233.261 3.652 0 30 BHAC O=C(Oc1ccccc1)Sc1ccccc1 32134708 OFQZNOASYRWCLD-UHFFFAOYSA-N 230.288 3.978 0 30 BHAC Cc1c(F)ccc2nc(C(C)(C)C)oc12 39105557 QFOCTPFAOAWHHG-UHFFFAOYSA-N 207.248 3.573 0 30 BHAC CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 33606370 QRNRDDOCTUBDCB-IGQOVBAYSA-N 239.403 3.610 0 30 BHAC C[C@H](F)Sc1nc2ccccc2s1 45235999 WMULAASIZYWFJR-ZCFIWIBFSA-N 213.302 3.704 0 30 BHAC C[C@H](C(=O)O)c1ccc(C2=CCCCC2)cc1 756 CVBPQTZKZQWEFX-NSHDSACASA-N 230.307 3.832 0 30 BHAC in-man CC[C@@H](C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 251666753 CEVCMCWHMHJEQS-RTWAVKEYSA-N 238.371 3.791 0 30 BHAC endogenous,in-man CC(=O)[C@@H]1CCC2=CCCC(C)(C)[C@H]2C1 5167022 ZMMHDACJCNCHPC-OLZOCXBDSA-N 206.329 3.738 0 30 BHAC CCNC(=O)C1([C@@H](C)CC)CCCCCC1 5924613 POHIHTFXCLMQEZ-LBPRGKRZSA-N 225.376 3.509 0 30 BHAC c1ccc([C@@]2(N3CCCCC3)C[C@@H]3C[C@@H]3C2)cc1 100643075 IQHBDLUJVLOBJA-QLPKVWCKSA-N 241.378 3.798 0 30 BHAC O[C@@H]1c2ccc(F)cc2CSc2ccccc21 1772768902 VJWTVMYNFPBIRE-CQSZACIVSA-N 246.306 3.513 0 30 BHAC C(=C1\CCCC[C@H]1N1CCC1)\c1ccccc1 1481927 DOWWDQZIFWLREB-QJPKHSJYSA-N 227.351 3.718 0 30 BHAC in-man CCCCC[C@H](Cc1ccccc1)OC(=O)O 117267871 GTBYQNFSHGZHKH-CYBMUJFWSA-N 236.311 3.873 0 30 BHAC CCc1ccn2cc(-c3ccc(F)cc3)nc2c1 151898 FCXCSSOKOBUVBD-UHFFFAOYSA-N 240.281 3.703 0 30 BHAC FC(F)(F)c1ccc(Cl)c([C@@H]2CCCN2)c1 3732411 BYUYOLSCIFICBO-JTQLQIEISA-N 249.663 3.783 0 30 BHAC Clc1cccc(Cl)c1/C=C/c1cc[nH]n1 13125188 WTLCERBYPIMJNW-SNAWJCMRSA-N 239.105 3.887 0 30 BHAC CC(C)Oc1ccc2nccc(Cl)c2c1 35731107 NZYSHMFIANGSCP-UHFFFAOYSA-N 221.687 3.675 0 30 BHAC CC(C)(C)OC(=O)CC1CCC(F)(F)CC1 222927581 ZMCWTXLFWWYKRG-UHFFFAOYSA-N 234.286 3.544 0 30 BHAC ClC(Cl)=C(Cl)C1(Cl)CC1 2539591 HJQLCRTUOWAVBS-UHFFFAOYSA-N 205.899 3.643 0 30 BHAC CCCCC(=N)Nc1ccccc1CC 39100933 RIBZQQSNMVOKCI-UHFFFAOYSA-N 204.317 3.828 0 30 BHAC COc1ccccc1Oc1cccc(C)c1 88364 WPWCCTZDSJTZRX-UHFFFAOYSA-N 214.264 3.796 0 30 BHAC CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@@H]1CCCO1 111905762 JAQWRJSKYYUTQT-CYDGBPFRSA-N 208.345 3.628 0 30 BHAC c1ccc2c(c1)N[C@@H]1CCCCCC[C@H]21 196337141 SXFDNTFNFPKCDK-DGCLKSJQSA-N 201.313 3.919 0 30 BHAC CC[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1 95673995 CYJAYLQLXUPPJP-VIFPVBQESA-N 237.652 3.769 0 30 BHAC CC(C)(C)C(F)(F)C(=O)c1ccccc1 39055565 LMGMOQGNCTZHBW-UHFFFAOYSA-N 212.239 3.551 0 30 BHAC CCc1cccc(Cl)c1Br 215743885 JCRKNLJCRIUGCY-UHFFFAOYSA-N 219.509 3.665 0 30 BHAC CC[C@H](C)CC(=O)c1ccc2c(c1)C(C)(C)CO2 228520577 BGXZQWRAFYQMHS-NSHDSACASA-N 246.350 3.976 0 30 BHAC Clc1cc(Cl)c2c(Cl)n[nH]c2c1 14983871 DUSLYHDMPAHQAC-UHFFFAOYSA-N 221.474 3.523 0 30 BHAC Cc1ccc(O)c(-c2ccc(O)c(C)c2C)c1C 33605790 FZDQPIYWUWFLMF-UHFFFAOYSA-N 242.318 3.998 0 30 BHAC COc1c(Cl)c(Cl)nc(Cl)c1Cl 72232936 UEFGYANGIQRCFI-UHFFFAOYSA-N 246.908 3.704 0 30 BHAC CCN(CC)CCSc1ccccc1Cl 1999778 CYZPPNZUOVYZGC-UHFFFAOYSA-N 243.803 3.774 0 30 BHAC CCCCOC(=O)CCCCCC(C)C 38657110 KDRCJAKUDFVQLB-UHFFFAOYSA-N 214.349 3.936 0 30 BHAC CC12CC3S[C@H](S[C@H](S3)S1)S2 32264051 BKKBBOTZBRAEGY-OGUXDVAJSA-N 240.465 3.693 0 30 BHAC CCOC1(OCC)C[C@@H](C)CC(C)(C)C1 39100050 WIDBDXHTFRZAGJ-NSHDSACASA-N 214.349 3.602 0 30 BHAC CC(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1 39110447 BHKACUOAVHZOLR-QHSBEEBCSA-N 222.372 3.776 0 30 BHAC CC[C@H](O)[C@H](C)[C@H](C)[C@@H](C)C(C)(C)C 256081493 QIKQWLYMJZQXFA-QCNOEVLYSA-N 200.366 3.712 0 30 BHAC CCOC(=O)O[C@H]1CCCC[C@@H]1C(C)(C)C 5856396 ZHWLEUGSDGROJS-QWRGUYRKSA-N 228.332 3.764 0 30 BHAC FC(F)(F)c1cc(Cl)nc(C(F)(F)F)c1 34353788 PZJLRLKOOIIRNI-UHFFFAOYSA-N 249.541 3.773 0 30 BHAC CCSc1cccc(C)c1Br 238303411 DKYVXIIFEPYCLP-UHFFFAOYSA-N 231.158 3.870 0 30 BHAC N[C@H]1CCCCC[C@@H]1c1ccc(Cl)cc1 60714432 INHJKJSVIIXHQH-OLZOCXBDSA-N 223.747 3.715 0 30 BHAC Cc1ccccc1/C=C/C1=NCCCS1 39109900 ILLUXYGZTSVREI-BQYQJAHWSA-N 217.337 3.544 0 30 BHAC C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C 40866408 VLGRWXYRKYWRPX-VSRLVKTQSA-N 247.382 3.784 0 30 BHAC in-vitro CC(=O)OC/C=C(\C)CC[C@@H](C)C(C)C 38646612 XWJCHVWVBIZYBI-JATZPVMKSA-N 212.333 3.568 0 30 BHAC CCCCCCN(CC)c1cccc(O)c1 96336283 KRWUORDTHJBMQO-UHFFFAOYSA-N 221.344 3.799 0 30 BHAC CCCCCC(=O)OCC[C@@H](C)CC 33607759 SAMSOMFUNDLFFI-NSHDSACASA-N 200.322 3.546 0 30 BHAC C=CCCCC[C@@H](C)C[C@H](C)C(=O)OC 138412332 KZGVYFZGXMRBKJ-NEPJUHHUSA-N 212.333 3.568 0 30 BHAC CC(=O)[C@@H]1CC=C2[C@H](C1)[C@H](C)CC2(C)C 267330434 WXBXKFWYTYPIGQ-YUSALJHKSA-N 206.329 3.594 0 30 BHAC CCCCCCC(=O)CC(=O)CC(C)C 33637524 PHVJAYGOLQGSCN-UHFFFAOYSA-N 212.333 3.531 0 30 BHAC CC(=O)[C@@H]1CCC=C(C)[C@@H]1CC=C(C)C 5767044 ZHYAKXDSFODDQC-KBPBESRZSA-N 206.329 3.904 0 30 BHAC biogenic N[C@@H]1CCCCC[C@H]1c1ccc(Cl)cc1 60714436 INHJKJSVIIXHQH-QWHCGFSZSA-N 223.747 3.715 0 30 BHAC CC[C@]12CCCC[C@@H]1N(C(C)=O)c1ccccc12 33791729 HRRXIJHLUMENRL-JKSUJKDBSA-N 243.350 3.644 0 30 BHAC c1ccc(Cn2ccnc2-c2ccccc2)cc1 33506368 XZKLXPPYISZJCV-UHFFFAOYSA-N 234.302 3.598 0 30 BHAC CCC(=O)OCC[C@H](C)CCCC(C)C 34076972 BKEKBSRLRWINPN-GFCCVEGCSA-N 214.349 3.792 0 30 BHAC CNc1ccccc1Oc1ccccc1NC 34620954 BDLJHINZMLLYBK-UHFFFAOYSA-N 228.295 3.562 0 30 BHAC in-vitro CCOc1ccccc1Cc1ccsc1 2392489 BCCGVBGGUDXADF-UHFFFAOYSA-N 218.321 3.738 0 30 BHAC c1ccc(-c2cncc(-c3ccccc3)n2)cc1 1730240 PHTOUDMCYGFCNT-UHFFFAOYSA-N 232.286 3.811 0 30 BHAC CC(C)(C)C(=O)Cc1ccccc1C(F)(F)F 63023593 YJUGHFICDPXBOW-UHFFFAOYSA-N 244.256 3.863 0 30 BHAC in-vitro c1ccc(-c2nc(-c3cccnc3)cs2)cc1 74812 ODKCSOPYXDQUAG-UHFFFAOYSA-N 238.315 3.872 0 30 BHAC N[C@H]1CCCc2cc(C(F)(F)F)c(Cl)cc21 299889700 NKPOYEKVVCHKFY-JTQLQIEISA-N 249.663 3.695 0 30 BHAC CC[C@@](C)(C(=O)O)c1ccc(C(C)C)cc1 34193524 KIJIOYYJKAKKBC-CQSZACIVSA-N 220.312 3.562 0 30 BHAC CCSC1=CC(C)(C)N(C)C(C)(C)C1 39109360 CVYFGOPLSPXIEM-UHFFFAOYSA-N 213.390 3.516 0 30 BHAC Fc1cccc2c(Cl)cc(Cl)nc12 82788796 BHWIUBLBLKBKHL-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC in-vitro O=[N+]([O-])/C=C/c1ccc(SC(F)(F)F)cc1 42905127 BGMXZKGFLPOROA-AATRIKPKSA-N 249.213 3.546 0 30 BHAC in-vitro CCCCC[C@@H]1[C@@H](C)CC[C@H]1OC(C)=O 256081503 QPFLWOSNOVCWND-CYZMBNFOSA-N 212.333 3.545 0 30 BHAC c1ncc2c(n1)CCCCCCCCCC2 5784239 CXLMQNDFKHWBOQ-UHFFFAOYSA-N 218.344 3.696 0 30 BHAC N[C@@H](CCc1ccccc1)c1cccc(Cl)c1 37533765 LNZUOHYDTGDPHV-HNNXBMFYSA-N 245.753 3.973 0 30 BHAC CN(c1ccccc1)c1ncccc1Cl 238790194 GUOIFFBMJHQLBY-UHFFFAOYSA-N 218.687 3.503 0 30 BHAC CC[C@@](O)(c1ccccc1)c1cc(C)ccc1C 5923843 JQFJSZYEXCMIHI-QGZVFWFLSA-N 240.346 3.949 0 30 BHAC OCc1ccc2c(c1)-c1cccc3cccc-2c13 6094931 FILGBJILVWQQMH-UHFFFAOYSA-N 232.282 3.980 0 30 BHAC Oc1cc2ccccc2c(Cl)c1Cl 32249598 GNMKKECRZGILJA-UHFFFAOYSA-N 213.063 3.852 0 30 BHAC C1=C[C@@H]2C[C@H]1[C@@H]1[C@@H]3C[C@H]([C@@H]12)[C@@H]1[C@H]3[C@H]2CC[C@@H]1C2 223712516 FUCGLOJSPSEIKX-JDEKWYGUSA-N 226.363 3.737 0 30 BHAC CCCCCc1ccc(C[C@@H](C)NC)cc1 1842983 XWNBHORZFYYYIJ-CYBMUJFWSA-N 219.372 3.570 0 30 BHAC in-man CC1=CC[C@H](/C=C/C(C)(C)[C@H](C)O)C1(C)C 34849908 QZFSNJAQFWEXEA-CCJARXIYSA-N 222.372 3.942 0 30 BHAC Cc1cc(N)c(Nc2ccccc2)cc1C 258995518 PPICVDHDOMWDPR-UHFFFAOYSA-N 212.296 3.629 0 30 BHAC Cc1ccccc1-c1nc2ccnc(Cl)c2[nH]1 6071971 YSOQEAQEFGJKDE-UHFFFAOYSA-N 243.697 3.587 0 30 BHAC c1ccc(Nc2ccc3ncccc3c2)cc1 21995852 KFMFPMHUEYUFAV-UHFFFAOYSA-N 220.275 3.978 0 30 BHAC C[C@H](O)[C@@H](C)C/C=C1/[C@H]2CC[C@@H](C2)C1(C)C 606506334 KGFHMTBDEFERCZ-PZDGIZEDSA-N 222.372 3.776 0 30 BHAC Cc1cccc([C@H](N)c2cccc(Cl)c2)c1 37466241 QWGCHWDBMXCHIX-AWEZNQCLSA-N 231.726 3.697 0 30 BHAC C/C=C/C(=O)c1cc(C(C)C)ccc1C 38645819 LKGGURDBIFFQGN-AATRIKPKSA-N 202.297 3.877 0 30 BHAC C[C@@H](COc1ccccc1)c1ccccc1 96329031 OBHYJDKEQGKEMO-ZDUSSCGKSA-N 212.292 3.869 0 30 BHAC c1ccc(C(Cc2c[nH]cn2)c2ccccc2)cc1 5987 CGWCKWISXYESMC-UHFFFAOYSA-N 248.329 3.784 0 30 BHAC CC1=C[C@H]([C@]2(C)OC[C@H](C)O2)CC(C)(C)C1 38636995 XODOBODQNVUHDA-SGMGOOAPSA-N 224.344 3.520 0 30 BHAC CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 256090737 QRNRDDOCTUBDCB-ZOBORPQBSA-N 239.403 3.610 0 30 BHAC Cc1ccc([C@H](N)c2cccc(Cl)c2)cc1 19804208 SHKAUKMYGXMNSX-AWEZNQCLSA-N 231.726 3.697 0 30 BHAC CC(=O)OCC[C@@H]1CCC[C@H]2CCCC[C@H]12 142200501 LPBNUZWICDSCNG-RDBSUJKOSA-N 224.344 3.546 0 30 BHAC Cc1cc(C)cc(NC(=O)C=Cc2ccco2)c1 2265239501 JFRTZNWTZLLXGF-UHFFFAOYSA-N 241.290 3.548 0 30 BHAC CC1=C[C@@H]2[C@H](C(C)C)CC[C@H](C)[C@H]2CC1=O 6037733 UYEHLXVLWLCOHY-SCUASFONSA-N 220.356 3.840 0 30 BHAC C[C@@H]1CC2(CCC(C(C)(C)C)CC2)OC1=O 38648394 RUDWYGPMFXMYJL-CDWSIMAYSA-N 224.344 3.545 0 30 BHAC CC(C)[C@H](C(=O)O)c1cccc(C(F)(F)F)c1 41296933 URIHGOBUQRXIHX-JTQLQIEISA-N 246.228 3.530 0 30 BHAC CC(C)OC(=O)CCCCCCC[C@H]1CS1 98089664 NHQPIJHDBGPMRS-LBPRGKRZSA-N 244.400 3.784 0 30 BHAC CC(C)c1ccc2cc(C(=O)O)ccc2c1 196567485 MCUZYJIVNOGGHR-UHFFFAOYSA-N 214.264 3.661 0 30 BHAC COC(OC)[C@@H]1CC=C2[C@@H](CCCC2(C)C)C1 197721016 NGYZYRXYCMYEAN-NWDGAFQWSA-N 238.371 3.768 0 30 BHAC Fc1cccc(-c2csc(-c3ccno3)n2)c1 114029 GDZNGCPCWRMUMS-UHFFFAOYSA-N 246.266 3.604 0 30 BHAC CC(=O)[C@@H](C)/C=C/[C@@H]1CC=C(C)C1(C)C 34095839 WPDAGRUACGXJJP-NFRYSIIBSA-N 206.329 3.760 0 30 BHAC CC(C)[C@@H]1C=CC2=CC(=O)C[C@H](C)[C@@]2(C)C1 38171743 JTDZJRBVWBCEDX-YWPYICTPSA-N 218.340 3.760 0 30 BHAC CC(C)C(=O)Nc1ccc(-c2ccccc2)cc1 129348 QZTAGTVZTXBJJC-UHFFFAOYSA-N 239.318 3.948 0 30 BHAC C1=CO[C@]2(CC1)C[C@H]1C[C@H]2[C@@H]2CCC[C@@H]12 256347779 ARDSHAQGJRDFIU-XHJNMGKDSA-N 204.313 3.505 0 30 BHAC CC(=O)c1c(C)c(C)cc2c1CCC2(C)C 5765242 BJZMOVNSHDQGTK-UHFFFAOYSA-N 216.324 3.730 0 30 BHAC CC(C)(C)[C@@H](O)c1ccc(C(F)(F)F)cc1 41258568 CEARQOWSYUBEOP-JTQLQIEISA-N 232.245 3.785 0 30 BHAC in-vitro N[C@@H]1CCCc2cc(C(F)(F)F)c(Cl)cc21 299889701 NKPOYEKVVCHKFY-SNVBAGLBSA-N 249.663 3.695 0 30 BHAC CCc1ccc(C)[n+](Cc2ccc(Cl)cc2)c1 38645241 LAEJYNBSEFGKOS-UHFFFAOYSA-N 246.761 3.547 0 30 BHAC c1ccc2c(c1)CC[C@H]1c3ccccc3N[C@@H]21 200162569 XYEMTSNEMKTQJS-HOCLYGCPSA-N 221.303 3.883 0 30 BHAC N[C@H](c1ccccc1)c1cc(F)cc(Cl)c1 725328062 RRNVUMHMRXBCQL-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC CC(=O)[C@H]1CC=C(C)[C@H](CC=C(C)C)C1 5767159 AAKUUHILWZWNCL-KGLIPLIRSA-N 206.329 3.904 0 30 BHAC biogenic Clc1cccc(/C=C/Br)c1 88613864 CDPDVBVBLJTZEI-SNAWJCMRSA-N 217.493 3.706 0 30 BHAC C=Cc1ccc(O[C@H]2C=CCCC2)c(OC)c1 1233570400 PYIJHSAIPFVMIA-ZDUSSCGKSA-N 230.307 3.826 0 30 BHAC FC(F)(F)c1cccc(NCC2CC2)c1 8699713 CEMVDEPFTHQMEO-UHFFFAOYSA-N 215.218 3.527 0 30 BHAC in-vitro Cc1cccc(CNCc2sccc2C)c1 20133920 WSIGRPHFIXZNJX-UHFFFAOYSA-N 231.364 3.655 0 30 BHAC CCOc1ccccc1C1SCCCS1 32170289 REFSLIUJJKEPPE-UHFFFAOYSA-N 240.393 3.954 0 30 BHAC CC1=CCC[C@]2(C)[C@H](O)[C@@H](C)CC[C@]12C 38636612 VCSSFFKXSFZXOA-IGHBBLSQSA-N 208.345 3.530 0 30 BHAC CCn1c(C)csc1=Nc1ccc(C)cc1C 334157132 PTYUMQWCUAJPHG-UHFFFAOYSA-N 246.379 3.727 0 30 BHAC Cc1cncc(SCc2ccccc2)c1C 1857792943 BWHAYFXQRVMCJA-UHFFFAOYSA-N 229.348 3.991 0 30 BHAC CC(C)c1cc(Br)cnc1Cl 238226747 GEPJGFHQLMFVAF-UHFFFAOYSA-N 234.524 3.621 0 30 BHAC CCCC(=O)[C@H](C)C(=O)[C@@H](C)CC=C(C)C 32165059 CFGSDQZJQUFHTO-RYUDHWBXSA-N 224.344 3.553 0 30 BHAC Fc1ccc2scc(Br)c2c1 113777141 HORROOAXKGNKAY-UHFFFAOYSA-N 231.089 3.803 0 30 BHAC CCOC(OCC)[C@@H](C)C[C@H]1C[C@H]2CC[C@H]1C2 256091172 UPJXPVPMJFMWGQ-XUXIUFHCSA-N 240.387 3.848 0 30 BHAC N[C@@H](c1ccccc1)c1ccc(Cl)c(F)c1 236312103 SHENVDCTMLHCTH-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC CC1=CCCC(C)(C)[C@@H]1C[C@@H](C)[C@@H](C)O 38646235 AXHHYECTTZUORY-JHJVBQTASA-N 210.361 3.776 0 30 BHAC CC(C)(C)[Si](C)(C)n1ccc2cccnc21 195966058 WCRKDJNVCMQOPR-UHFFFAOYSA-N 232.403 3.890 0 30 BHAC Cc1[nH]c2cccc(Br)c2c1C 204118838 MLMREMOOIKOGOL-UHFFFAOYSA-N 224.101 3.547 0 30 BHAC Cn1c(-c2ccc(O)cc2)cc2ccccc21 141337511 XOFVTJGDCUZJSM-UHFFFAOYSA-N 223.275 3.551 0 30 BHAC CSc1sc(Cl)c2c1C(=O)CCC2 4351279 SVQYNILZQYHOBX-UHFFFAOYSA-N 232.757 3.642 0 30 BHAC CC(=O)c1c2c(cc3c1CCC3(C)C)CCCC2 5438656 HIQNCQIKWYJQJH-UHFFFAOYSA-N 242.362 3.992 0 30 BHAC CCCN1CCC[C@H](c2ccc(C)c(C)c2)C1 2384259 WKCUEEXFTZSNLI-INIZCTEOSA-N 231.383 3.893 0 30 BHAC in-vivo C[C@H]1CC2(CCC(C(C)(C)C)CC2)OC1=O 38648396 RUDWYGPMFXMYJL-IFQILLTASA-N 224.344 3.545 0 30 BHAC Clc1ccc2ccncc2c1Br 687828327 UDZWYGYMAXQFFC-UHFFFAOYSA-N 242.503 3.651 0 30 BHAC CCCCC[C@@H]1[C@@H](C)CC[C@@H]1OC(C)=O 5820928 QPFLWOSNOVCWND-UHTWSYAYSA-N 212.333 3.545 0 30 BHAC C[C@H](CO)c1ccc2c(c1)C(C)(C)[C@@H](C)C2(C)C 6037276 FADUOCSCUWPALK-NEPJUHHUSA-N 246.394 3.987 0 30 BHAC Cc1ccc2nc(C)cc(Br)c2c1 32099859 VNQOVTVVZJAQBW-UHFFFAOYSA-N 236.112 3.614 0 30 BHAC CCOC[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@@H]2C 256090304 NGUXECYSEAJIMC-LXFSFDBISA-N 224.388 3.977 0 30 BHAC Clc1ccccc1[C@H]1Nc2ccccc2O1 144644 OEQBGMOXKIFEMK-ZDUSSCGKSA-N 231.682 3.843 0 30 BHAC CCCOc1cccc2c(Cl)ccnc12 35731071 PPYMIVOMBONZGI-UHFFFAOYSA-N 221.687 3.677 0 30 BHAC in-vitro N[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 60713989 OBOYFJCCZPJIHL-KCJUWKMLSA-N 230.138 3.588 0 30 BHAC in-vitro Clc1ccc(Oc2ccccc2)cn1 60293847 FYMYERCFXFLAJI-UHFFFAOYSA-N 205.644 3.527 0 30 BHAC CC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C@@]2(C)C1 256424979 JNPCAUBXOJEGKN-CQYMQZMQSA-N 232.367 3.674 0 30 BHAC NCCCCCCCCc1ccccc1 6096143 DQVXBSLEVBEQCB-UHFFFAOYSA-N 205.345 3.528 0 30 BHAC Cc1cccc([C@@H](N)c2ccc(Cl)cc2)c1 19804083 OJESWJQURUAGJY-AWEZNQCLSA-N 231.726 3.697 0 30 BHAC c1ccc2c(c1)N[C@H]1CCCCCC[C@H]21 196337122 SXFDNTFNFPKCDK-YPMHNXCESA-N 201.313 3.919 0 30 BHAC CCC[C@@H](O)CC[C@@H]1CC[C@H]2C[C@H]1C2(C)C 256078837 KHBHMJKIAFOZKG-IGQOVBAYSA-N 224.388 4.000 0 30 BHAC COc1ccc(-c2c(F)cccc2F)c(C)c1 958749903 WBBYQMWKHGHRPJ-UHFFFAOYSA-N 234.245 3.949 0 30 BHAC CCCCC[C@H](CC)COC(=O)CCC 33637318 NVYHUJCPMVDGIV-LBPRGKRZSA-N 214.349 3.936 0 30 BHAC O=Cc1ccc(-c2cccc(Cl)c2F)cc1 90669141 DTWJDIHCTNQLQO-UHFFFAOYSA-N 234.657 3.959 0 30 BHAC CC/C(=C\C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)CO 141929849 IEHRSGLWAAYRDG-JNUUOJQQSA-N 222.372 3.778 0 30 BHAC CSc1cc(Cl)c(C(F)(F)F)cc1N 307083406 QOSUHKLAUWJMHY-UHFFFAOYSA-N 241.665 3.663 0 30 BHAC CC[C@@H]1CCN[C@H]1C[C@H](C)CC(C)(C)C 256066780 UWIIMVSWLWCKND-XQQFMLRXSA-N 211.393 3.837 0 30 BHAC COC(=C[C@H](C)CCCC(C)C)OC 2515954 ZNPFFEWNEQHBIR-LLVKDONJSA-N 200.322 3.583 0 30 BHAC O=C1CCC2=C(CCCC2)N1c1ccccc1 161274 FBZUZMYJCHGSHH-UHFFFAOYSA-N 227.307 3.642 0 30 BHAC biogenic C[C@@H](N)c1c(Cl)ccc(Cl)c1Cl 83158969 RMSVGGMTLNPBER-SCSAIBSYSA-N 224.518 3.667 0 30 BHAC Cc1ncc(SCc2ccccc2C)c(C)n1 123740 NSAFGLSCXUCODH-UHFFFAOYSA-N 244.363 3.694 0 30 BHAC Cc1ccc2cc(-c3ccccc3)c(=O)[nH]c2c1C 32099761 GTAIACBRRMSHKF-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC Cc1ccc(N2CCC(c3ccccc3)=N2)cc1 32257230 AYHPHTPTBNMSGC-UHFFFAOYSA-N 236.318 3.609 0 30 BHAC CCOC(=O)Nc1cc(Cl)cc(Cl)c1 110837 AOWDJXCNBVVOST-UHFFFAOYSA-N 234.082 3.562 0 30 BHAC c1cc2c3c(c4ncsc4cc3c1)CC2 45238244 RXMXFSDKMQZPKY-UHFFFAOYSA-N 211.289 3.548 0 30 BHAC CC(C)Nc1nc2cc(Cl)ccc2s1 105819 ZITGBFWDYKZOCX-UHFFFAOYSA-N 226.732 3.770 0 30 BHAC CC(=O)c1ccc(-n2ccc3ccccc32)cc1 22003884 JIZRDVMJFIUNLP-UHFFFAOYSA-N 235.286 3.833 0 30 BHAC Cc1ccc([C@H](O)c2nccc3ccccc23)cc1 173516 IHTOWEGIHYKYQN-KRWDZBQOSA-N 249.313 3.625 0 30 BHAC CC1(C)CCC[C@]1(C)c1ccc(C=O)cc1 196416976 KJYANGWERYBSJY-OAHLLOKOSA-N 216.324 3.967 0 30 BHAC COC(OC)[C@@H]1CCC=C2[C@@H]1CCCC2(C)C 197721098 LSFRVUWUHQXBHJ-VXGBXAGGSA-N 238.371 3.768 0 30 BHAC CC(C)=CC[C@@H]1C(=O)[C@H](C)C[C@@H]2[C@@H]1C2(C)C 256083113 HCRHVSPDKOSFIT-YVECIDJPSA-N 220.356 3.840 0 30 BHAC CC1=CCC[C@]2(C)CC[C@H](C(C)C)C(=O)[C@H]12 257506994 OUIUORSUNABXEN-VNHYZAJKSA-N 220.356 3.984 0 30 BHAC endogenous,in-man FC(F)=C(F)C(F)(F)C(F)(Cl)Cl 90557294 OZAWCRZCYBVMBW-UHFFFAOYSA-N 232.938 3.800 0 30 BHAC c1csc(-c2ccc(-c3ccn[nH]3)s2)c1 1039495 JTXMBJSVNQHHPW-UHFFFAOYSA-N 232.333 3.867 0 30 BHAC Sc1cc(S)c(Cl)cc1Cl 149322997 PNTDRWPMZNKIBG-UHFFFAOYSA-N 211.138 3.571 0 30 BHAC CCc1ccn2cc(-c3ccc(C)cc3)nc2c1 151908 WOAMWSMYSOPKQV-UHFFFAOYSA-N 236.318 3.872 0 30 BHAC CCCC[C@@H]1S[C@@H](C)N2CC=C[C@@H]2S1 96347536 AESHUOKRZREIGN-GARJFASQSA-N 229.414 3.527 0 30 BHAC CCC(=O)OC(C)(C)CCC[C@@H](C)CC 5924648 UXAGANHTCDZALK-NSHDSACASA-N 214.349 3.935 0 30 BHAC Clc1nc2c(s1)CCc1ccccc1-2 61714188 KQLPCAFBJSDMKO-UHFFFAOYSA-N 221.712 3.562 0 30 BHAC in-vitro CC1=C[C@H](OC=O)C[C@H](C)[C@@H]2CC(=C(C)C)C[C@H]12 256082943 DMDRCZJUQQXMNF-HNKHHVNMSA-N 248.366 3.877 0 30 BHAC [N-]=[N+]=Nc1ccc(SCl)c([N+](=O)[O-])c1 100168212 BBYBSUDFBPGJNB-UHFFFAOYSA-N 230.636 3.783 0 30 BHAC CC(C)(C)[C@@H]1CC[C@H]2CC(=O)CC[C@H]2C1 38611889 QQKVQRVPUCGGKW-SDDRHHMPSA-N 208.345 3.818 0 30 BHAC CCCCCC[C@H](CC)C(=O)OCC 100984614 ANRXOJOPPWWPFQ-NSHDSACASA-N 200.322 3.546 0 30 BHAC CC[C@@H](O)/C=C/[C@@H]1C(C)=CCCC1(C)C 95884186 WALHLZRJZMVZCZ-RYYBZQDPSA-N 208.345 3.696 0 30 BHAC CCCC[C@@H]1S[C@H](C)N2CC=C[C@H]2S1 263588933 AESHUOKRZREIGN-GMTAPVOTSA-N 229.414 3.527 0 30 BHAC Fc1ccc(-c2cc3ccc(Cl)cn3n2)cc1 90558275 YYELDJSYCCVLQZ-UHFFFAOYSA-N 246.672 3.794 0 30 BHAC CCCN1CCC[C@@H](c2ccc(C)c(C)c2)C1 13492922 WKCUEEXFTZSNLI-MRXNPFEDSA-N 231.383 3.893 0 30 BHAC in-vivo CC(=O)Nc1c(C)cccc1C1=CCCCC1 39111193 MSBPREXJPQJIFS-UHFFFAOYSA-N 229.323 3.911 0 30 BHAC CC(C)=CCC/C(C)=C/[C@@H]1OCCS1 38646548 HMOWOIXFMXZXDA-LMMOQWNQSA-N 212.358 3.769 0 30 BHAC CC(C)OC(=O)CCCCCCC[C@@H]1CS1 98089663 NHQPIJHDBGPMRS-GFCCVEGCSA-N 244.400 3.784 0 30 BHAC N[C@H](c1cccc(C(F)(F)F)c1)C1CCCC1 19968770 OXRDRCOYBZJEEH-LBPRGKRZSA-N 243.272 3.895 0 30 BHAC CCCN1CCC[C@](CC)(c2cccc(O)c2)C1 33901835 BLKQDPWBTCODOZ-INIZCTEOSA-N 247.382 3.546 0 30 BHAC O=C1Cc2ccccc2C=Cc2ccccc21 16954355 ULOQNVBGMWFWHG-UHFFFAOYSA-N 220.271 3.596 0 30 BHAC COC(=O)[C@H](c1cccs1)C1CCCCC1 33986631 MIIGKLMBGRMWLT-LBPRGKRZSA-N 238.352 3.585 0 30 BHAC CCCCCCO[C@@H]1C=C(C)[C@H](O)C(C)=C1C 96327833 BFFGFEKHLGNSHJ-CABCVRRESA-N 238.371 3.609 0 30 BHAC CC(C)n1nc(-c2ccccc2)cc1Cl 85019108 YQXSJGYEIAVWFB-UHFFFAOYSA-N 220.703 3.784 0 30 BHAC C1=CO[C@]2(CC1)C[C@H]1C[C@H]2[C@@H]2CCC[C@H]12 256347778 ARDSHAQGJRDFIU-XGFWRYKXSA-N 204.313 3.505 0 30 BHAC FC(F)(F)C(c1ccccc1)C(F)(F)F 114049528 SWLMAOZSUXXKNR-UHFFFAOYSA-N 228.135 3.895 0 30 BHAC CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 136903323 PHCRRQSBYWJFBQ-FRRDWIJNSA-N 226.360 3.791 0 30 BHAC FC(F)(F)c1cccc(-c2cscn2)c1 66345357 BGZJFMOUTYZLBP-UHFFFAOYSA-N 229.226 3.829 0 30 BHAC CC(=O)O[C@@H](C)CC(C)(C)c1ccc(C)cc1 38636431 BMHPLNQKERZLCS-LBPRGKRZSA-N 234.339 3.614 0 30 BHAC N[C@@H](c1cccc(C(F)(F)F)c1)C1CCCC1 19968771 OXRDRCOYBZJEEH-GFCCVEGCSA-N 243.272 3.895 0 30 BHAC CC[C@H](c1cccc(Cl)c1)N1CCCC1 33868177 UASXOFPFXIELLQ-CYBMUJFWSA-N 223.747 3.887 0 30 BHAC Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2)n1 109565 FGQHYQKTSCYIRX-UHFFFAOYSA-N 240.228 3.508 0 30 BHAC CCC(=O)/C=C/[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 5768021 FDKVIOKCJHJJNX-YUYUJAOESA-N 206.329 3.760 0 30 BHAC CC(C)(C)C(=O)[C@@H](C#N)c1ccc(Cl)cc1 36930833 ZJAKCKIJOPNELJ-NSHDSACASA-N 235.714 3.562 0 30 BHAC CCOc1cccc2c1NC(C)(C)C[C@H]2C 39100556 GOJXGQWVJPIGSO-SNVBAGLBSA-N 219.328 3.783 0 30 BHAC CCN(CC)c1cc(Cl)cc(Cl)c1 111630 HVZABKFIYCSGSY-UHFFFAOYSA-N 218.127 3.840 0 30 BHAC CCCCC[C@H]1[C@@H](OC(C)=O)CC[C@H]1C 5820919 QPFLWOSNOVCWND-RTXFEEFZSA-N 212.333 3.545 0 30 BHAC COC(CCc1ccc(C(C)(C)C)cc1)OC 33607675 HVZIFEPQRGVYQS-UHFFFAOYSA-N 236.355 3.536 0 30 BHAC CC1=CCC[C@]2(C)[C@H](O)[C@H](C)CC[C@@]12C 38636614 VCSSFFKXSFZXOA-RUZUBIRVSA-N 208.345 3.530 0 30 BHAC CC1=CC[C@@H]([C@]2(C)CCC(=O)C(C)(C)O2)CC1 5767265 MJWZYBQLHJQQJJ-DOMZBBRYSA-N 236.355 3.650 0 30 BHAC biogenic CC(C)Oc1ccc2ccc(Cl)nc2c1 389657293 ZLWHWSMUCFCDFY-UHFFFAOYSA-N 221.687 3.675 0 30 BHAC Cc1ccc([C@@H](O)c2nccc3ccccc23)cc1 173517 IHTOWEGIHYKYQN-QGZVFWFLSA-N 249.313 3.625 0 30 BHAC CCc1cc(OC)c2oc(C)c(C)c2c1OC 5688557 LDSJJYXJWVKEGX-UHFFFAOYSA-N 234.295 3.629 0 30 BHAC c1coc(Cc2coc(Cc3ccco3)c2)c1 95618199 MLLNFQCJOXJITQ-UHFFFAOYSA-N 228.247 3.647 0 30 BHAC endogenous,in-man O=C1CCCCC[C@@H]1c1ccc(Cl)cc1 60710993 AIQRGTGJOFLFGZ-GFCCVEGCSA-N 222.715 3.957 0 30 BHAC in-vitro CC[C@@H](C)C(C)(C(=O)NC(C)C)[C@H](C)CC 33506938 TUZDHGXGZZMZQV-VXGBXAGGSA-N 227.392 3.610 0 30 BHAC Clc1nsc2cccc(Br)c12 725254234 XZMBYOSWCRUTTK-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC Cc1ccc(C(=O)C(C)(C)Cl)c(C)c1 32154264 FRXUQBIZUYXNKL-UHFFFAOYSA-N 210.704 3.504 0 30 BHAC CC(C)=CCC[C@@H](C)CC(=O)OC(C)C 33506060 ACFVGWNYKXYWHV-GFCCVEGCSA-N 212.333 3.711 0 30 BHAC CC(C)[C@H]1CC[C@@H](C)C2=C1C[C@@H](C)C2=O 33637737 LLSSPTISLIDNTK-GMTAPVOTSA-N 206.329 3.594 0 30 BHAC COC(=O)[C@@H](c1cccs1)C1CCCCC1 33986630 MIIGKLMBGRMWLT-GFCCVEGCSA-N 238.352 3.585 0 30 BHAC Clc1ccc2cncc(Br)c2c1 220799276 ILDCANXWZDYTFD-UHFFFAOYSA-N 242.503 3.651 0 30 BHAC CCOC(=S)Nc1cccc2ccccc12 129493 NFMLPYDCAFNUOV-UHFFFAOYSA-N 231.320 3.573 0 30 BHAC CC1(C)C(=O)CC[C@]2(C)c3ccccc3CC[C@H]12 5963985 FREICZOWKOVUIG-RHSMWYFYSA-N 242.362 3.896 0 30 BHAC CCC1CCC(C(=O)Oc2ccccc2)CC1 98089989 LBJOYZZZPHPIGP-UHFFFAOYSA-N 232.323 3.808 0 30 BHAC CC(C)(C)OC(=O)Nc1csc(Cl)c1 34251088 VMFYCGLRWHZNPA-UHFFFAOYSA-N 233.720 3.749 0 30 BHAC C[C@@H](N)c1ccccc1-c1ccc(F)cc1 38070751 LOYLKQNKZKDJTP-SNVBAGLBSA-N 215.271 3.512 0 30 BHAC CCc1ccc(NC(=O)OC(C)(C)C)cc1 75290386 BQFYGEPCEBIOCO-UHFFFAOYSA-N 221.300 3.596 0 30 BHAC CC(C)(C)n1nc(-c2cccc(Cl)c2)cc1N 37295085 IBXSIMLOAKJSKD-UHFFFAOYSA-N 249.745 3.541 0 30 BHAC CCCCCCC(=O)OC[C@@H](C)CC 38615093 NEYFHTHRJVQMPA-NSHDSACASA-N 200.322 3.546 0 30 BHAC CC(=O)O[C@H]1CC/C=C\CC/C=C\CCC1 44710039 SNNVDGLEOWNXND-ZSTZSFFRSA-N 222.328 3.775 0 30 BHAC C[C@H]1C(=O)C[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 33952285 CHPQWDBBFXQHQC-RXHHHXIQSA-N 220.356 3.674 0 30 BHAC O=C1CCN(CC2CCCCC2)c2ccccc21 71325292 YUCKGEKXPYQOBY-UHFFFAOYSA-N 243.350 3.660 0 30 BHAC CC(=O)SC1CCC(c2ccccc2)CC1 238853758 KSBGAXGPVWNQBI-UHFFFAOYSA-N 234.364 3.993 0 30 BHAC CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@H]2C=O 267328933 PBMHTGOFWRRJFS-GEJOOGBSSA-N 220.356 3.674 0 30 BHAC COc1ccccc1Nc1ccccc1C 21995828 WQLIMSZXVOWHKD-UHFFFAOYSA-N 213.280 3.747 0 30 BHAC CC(C)(C)[C@H](O)c1ccc(Br)cc1 40243395 IRBAZSFQRUTGBD-SNVBAGLBSA-N 243.144 3.529 0 30 BHAC O=C(Sc1ccc(Cl)nc1)c1ccccc1 218881643 FTFFHKYHQCOBNB-UHFFFAOYSA-N 249.722 3.668 0 30 BHAC O=C(O)c1ccc(-c2cccc3ccccc23)o1 37338187 OXUIISRQQRIEKA-UHFFFAOYSA-N 238.242 3.798 0 30 BHAC CC1=C2[C@H](/C=C(\C)CO)CC[C@@H](C)[C@H]2CC1 142643352 KIQXKOUFPHTUQS-MTXIQXFFSA-N 220.356 3.698 0 30 BHAC endogenous,in-man Brc1ccc([C@@H]2CCCCO2)cc1 149129087 KHDUWUHBPGDZNA-NSHDSACASA-N 241.128 3.691 0 30 BHAC Oc1c(Cl)cccc1Cc1ccccc1 33506426 WBPAVXSLTANIFJ-UHFFFAOYSA-N 218.683 3.636 0 30 BHAC Cc1cccc(-c2ccc(C(=O)O)cc2)c1C 53327705 CNOZOASONVHTNK-UHFFFAOYSA-N 226.275 3.669 0 30 BHAC C[C@H](N)c1ccc(-c2ccccc2F)cc1 52887734 SZXXFEZHBMOHNO-JTQLQIEISA-N 215.271 3.512 0 30 BHAC CC[C@H](C)C(=O)[C@@H](C)C(=O)[C@H](C)CC=C(C)C 256114772 BZBFBQMTXDLSPW-YNEHKIRRSA-N 238.371 3.799 0 30 BHAC CC1(C)C[C@@H]2[C@@H](CCCC2(C)C)CC1=O 5762249 DGPIAHAFWKJURE-WDEREUQCSA-N 208.345 3.818 0 30 BHAC CCCc1ccc2nccc(Cl)c2c1 35731068 JSEJNTUEGSCAAH-UHFFFAOYSA-N 205.688 3.841 0 30 BHAC O=C(Cc1ccccc1Cl)c1ccsc1 37992336 IPIDOVGDKRPXHG-UHFFFAOYSA-N 236.723 3.827 0 30 BHAC CCC[C@@H](O)C[C@H]1CCCc2ccccc21 84718588 NQPFAVCGSKZBIG-ZIAGYGMSSA-N 218.340 3.658 0 30 BHAC in-vitro O[C@H]1[C@H](C2CCCC2)CC[C@@H]1C1CCCC1 256446248 MJPCOTFVFDYATP-QDMKHBRRSA-N 222.372 3.754 0 30 BHAC FCc1ccc(Cl)cc1Br 238692572 AOEFPCYWKTUYMH-UHFFFAOYSA-N 223.472 3.572 0 30 BHAC CCCC(=O)O[C@H]1C[C@H](C)CC(C)(C)C1 33637339 UIFRJGOCMUXTRV-QWRGUYRKSA-N 212.333 3.545 0 30 BHAC Fc1cc2c(Cl)ccnc2cc1Cl 102006318 HYFPSZMEDMGCAD-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC COC(OC)[C@H]1CCC=C2[C@@H]1CCCC2(C)C 197721076 LSFRVUWUHQXBHJ-NEPJUHHUSA-N 238.371 3.768 0 30 BHAC CCCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5062970 PHCRRQSBYWJFBQ-YNEHKIRRSA-N 226.360 3.791 0 30 BHAC FC(F)(F)/C=C/CCc1ccccc1 90557420 DUEJRHFJDXFPQX-WEVVVXLNSA-N 200.203 3.738 0 30 BHAC Clc1csc(Nc2ccccc2)n1 35049893 GLCQDXAIQSLCAX-UHFFFAOYSA-N 210.689 3.540 0 30 BHAC C[C@H](O)[C@H](C)C/C=C1/[C@H]2CC[C@@H](C2)C1(C)C 606506332 KGFHMTBDEFERCZ-NHWGDAIOSA-N 222.372 3.776 0 30 BHAC Clc1nc(CCCc2ccccc2)cs1 725255480 CMHPLNDWSPFTKT-UHFFFAOYSA-N 237.755 3.972 0 30 BHAC CCOC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C 5856381 ZHWLEUGSDGROJS-WDEREUQCSA-N 228.332 3.764 0 30 BHAC C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)CCC1 2265329509 ACQIKDUNFSBWDO-XCQLCRHFSA-N 236.355 3.711 0 30 BHAC CC(C)(C)P(c1ccccn1)C(C)(C)C 308909627 MGIZZEPNUYUZDT-UHFFFAOYSA-N 223.300 3.786 0 30 BHAC O=C1CCC/C=C/C[C@@H](c2ccccc2)C1 536558957 GWUHWEDFQCOCPK-KHZFFFCDSA-N 214.308 3.860 0 30 BHAC Cc1ccc(SCCC(=O)c2ccco2)cc1 172637 YURPSJRPPOUYQA-UHFFFAOYSA-N 246.331 3.953 0 30 BHAC CCCCCOC(=O)c1ccc(Cl)cc1 32157241 APVFEMBQOQUREJ-UHFFFAOYSA-N 226.703 3.687 0 30 BHAC CC(C)(C)CCC1(C(=O)O)CCCCC1 54632427 OLCXHXLHLOFNPN-UHFFFAOYSA-N 212.333 3.848 0 30 BHAC FC12C[C@H]3C[C@@H](C1)CC(C(F)(F)F)(C3)C2 138184378 VBLXHEKPRVVEOC-BQKDNTBBSA-N 222.225 3.857 0 30 BHAC Cc1cc(C(C)C)ccc1Br 142675409 JYXOCDNYFHKKIE-UHFFFAOYSA-N 213.118 3.881 0 30 BHAC CC(C)c1ccc(C(C)(C)C[C@H](C)O)cc1 38645985 FBICAHFVMKPFJF-LBPRGKRZSA-N 220.356 3.859 0 30 BHAC COCc1ccc(Oc2ccccc2)cc1 5997967 YDGFWBUHUUSSRS-UHFFFAOYSA-N 214.264 3.625 0 30 BHAC Cc1ccccc1[C@@H](N)c1ccc(Cl)cc1 19804068 TUBGDDJIODQHPY-AWEZNQCLSA-N 231.726 3.697 0 30 BHAC CC[C@H](O)[C@@H](C)/C=C/[C@H]1CC=C(C)C1(C)C 256091336 VMTWNGOLSSRRNR-GPXCDHPNSA-N 222.372 3.942 0 30 BHAC Cc1ccc(C2SCCS2)c(C)c1 2021732 TYVFJOFGAWUPTR-UHFFFAOYSA-N 210.367 3.782 0 30 BHAC COc1cccc(/C=C/c2ccccc2)c1 33847101 LZINUFCUTQOYOO-ZHACJKMWSA-N 210.276 3.866 0 30 BHAC Cc1cc(C)c(-c2onc(C)c2C)c(C)c1 196434160 WDUZAPMBCMHOQN-UHFFFAOYSA-N 215.296 3.884 0 30 BHAC CC(=O)Nc1cccc(Cl)c1SC(C)C 171264 IOMNBRQCRNQRSC-UHFFFAOYSA-N 243.759 3.799 0 30 BHAC CC[C@@H]1CCN[C@@H]1C[C@@H](C)CC(C)(C)C 6706916 UWIIMVSWLWCKND-JHJVBQTASA-N 211.393 3.837 0 30 BHAC CC[C@@H](C)c1ccc(-c2csc(NN)n2)cc1 36171692 YKRAKYNZXOGJEJ-SECBINFHSA-N 247.367 3.609 0 30 BHAC Cc1ccc(O)c(C2(C)CCCCC2)c1 5765305 MQVDCVRWVSDQNN-UHFFFAOYSA-N 204.313 3.922 0 30 BHAC CC(=O)[C@@H](C)/C=C/[C@H]1CC=C(C)C1(C)C 34095837 WPDAGRUACGXJJP-IPWQEYKFSA-N 206.329 3.760 0 30 BHAC N[C@H](c1ccccc1)c1ccc(F)c(Cl)c1 41652934 NCZVMKJYVUJHEX-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC O=C(CC1CC1)c1cc(Cl)ccc1Cl 49729173 XGUCLCMINCZYLT-UHFFFAOYSA-N 229.106 3.976 0 30 BHAC CCCCC[C@@H]1[C@H](C)CC[C@H]1OC(C)=O 256081504 QPFLWOSNOVCWND-RAIGVLPGSA-N 212.333 3.545 0 30 BHAC CC(=O)O[C@@H](C)/C=C/[C@@H]1C(C)=CCCC1(C)C 14587711 WHHAWKIPTSGTNC-BZEACYEMSA-N 236.355 3.877 0 30 BHAC CC(C)(C)Oc1cscc1Br 32221034 BYBMJUYCQXZMTF-UHFFFAOYSA-N 235.146 3.688 0 30 BHAC Brc1cccc2ccn(C3CC3)c12 258268210 BUGHMLQTSUHKMN-UHFFFAOYSA-N 236.112 3.739 0 30 BHAC CC(C)c1ccc2c(c1)[C@H](NC1CC1)CCCO2 35654541 AUQFLIOEVWVCLJ-OAHLLOKOSA-N 245.366 3.776 0 30 BHAC Cc1ccsc1Cn1c(C)ccc1C 148073 DPVPPIDUWPGJOU-UHFFFAOYSA-N 205.326 3.523 0 30 BHAC C[C@@H]1CN[C@H](c2c(Cl)cccc2Cl)C1 3705180 MQFOXRPPOLGZNZ-XVKPBYJWSA-N 230.138 3.664 0 30 BHAC Clc1c(Br)cnc2ccsc12 95830908 YDZTYKULGQNWFY-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC CC1=CC[C@H]([C@H](C)C[C@H]2CCCO2)CC1 255991726 ODEPOTOWUZWOLA-HZSPNIEDSA-N 208.345 3.938 0 30 BHAC CC(C)(c1ccccc1)[C@@H]1CCCC[C@@H]1O 2564800 CTYOSJAXQPHWCK-KGLIPLIRSA-N 218.340 3.515 0 30 BHAC CC(C)C[C@@H](N)Cc1ccc(Cl)cc1Cl 37466886 UZUMTAAZXIQTDL-LLVKDONJSA-N 246.181 3.909 0 30 BHAC in-vitro c1ccc2c(c1)CC[C@H]1c3ccccc3N[C@H]21 200162507 XYEMTSNEMKTQJS-GOEBONIOSA-N 221.303 3.883 0 30 BHAC Cc1cc(Br)cc(F)c1C(F)F 217086970 KHCKFZDWLORJOM-UHFFFAOYSA-N 239.034 3.834 0 30 BHAC CC(=O)[C@H]1CC=C(C)[C@@H](CC=C(C)C)C1 5767147 AAKUUHILWZWNCL-KBPBESRZSA-N 206.329 3.904 0 30 BHAC biogenic CC(C)C(=O)OC(C)(C)C1CCCCC1 5358900 LLHBKSLMOGXHEF-UHFFFAOYSA-N 212.333 3.545 0 30 BHAC CNc1ccc(/C=C/c2ccc(O)cc2)cc1 13673447 ZWIARAQZLULYPG-NSCUHMNNSA-N 225.291 3.604 0 30 BHAC in-vivo CCCCCC[C@H]1C(=O)CC[C@@H]1CC(C)=O 33637123 GKRBJMBHXBOAAL-CHWSQXEVSA-N 224.344 3.531 0 30 BHAC FC(F)(F)C1(c2cccc(Cl)n2)CCC1 2265385086 XJJHSYAFIDQDEQ-UHFFFAOYSA-N 235.636 3.719 0 30 BHAC CC[C@@H](C)CC[C@@](C)(CC)OC(C)=O 5922141 JFKHPWLOPZASHC-ZYHUDNBSSA-N 200.322 3.545 0 30 BHAC C[C@@H](c1c[nH]cn1)c1cccc2ccccc12 13450482 DZSQSLQSMKNVBV-LLVKDONJSA-N 222.291 3.715 0 30 BHAC in-vivo N[C@H](c1ccccc1)c1cc(Cl)ccc1F 19421340 FDDHFCXQMVCQBN-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC CC(=O)OC/C(C)=C/C[C@@H]1CC=C(C)C1(C)C 38648121 NYOLTLWONQGFNE-JBNJFFQFSA-N 236.355 3.878 0 30 BHAC CC(=O)OCCC[C@]1(C)CCCC(C)(C)C1 142138962 OBDOVENLEYUNNC-AWEZNQCLSA-N 226.360 3.936 0 30 BHAC CCN(CC)C(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5845862 BSGVGVMGCACGDE-MGPQQGTHSA-N 239.403 3.563 0 30 BHAC CC1(C)C=Cc2ccccc2C(=O)CC1 33844849 ZQCXOGBOGHNZRA-UHFFFAOYSA-N 200.281 3.703 0 30 BHAC Cc1ccc(Sc2ccccc2)cn1 39105024 VAAIBHYMWLUANI-UHFFFAOYSA-N 201.294 3.541 0 30 BHAC C[C@@H]1/C=C\C[C@H](C)[C@@H]2O[C@@H]2C[C@H](C)/C=C\C1 263589738 QPNXWGRYYRSVET-LZEZLWAFSA-N 220.356 3.958 0 30 BHAC Nc1cccc(-c2ccc(Br)cc2)c1 20391158 FZYOAXSSNIJFCY-UHFFFAOYSA-N 248.123 3.698 0 30 BHAC c1ccc(C2(N3CCCCC3)C[C@H]3C[C@@H]3C2)cc1 100085878 IQHBDLUJVLOBJA-HUUCEWRRSA-N 241.378 3.798 0 30 BHAC c1ccc2c(c1)N[C@H]1CCCCCC[C@@H]21 196337113 SXFDNTFNFPKCDK-AAEUAGOBSA-N 201.313 3.919 0 30 BHAC CC/C(C=O)=C(/Cl)c1ccc(C)cc1 38635040 DDMFRVOYWCFQAL-BENRWUELSA-N 208.688 3.554 0 30 BHAC Fc1ccc(-c2ccnc(Cl)c2)cc1 47203912 LIGSYCKWSWDUKG-UHFFFAOYSA-N 207.635 3.541 0 30 BHAC CCOc1ccc(/C=C/c2ccncc2)cc1 213733281 LWFDIRTTZQATDM-ONEGZZNKSA-N 225.291 3.651 0 30 BHAC CC(C)(C)[C@@H](O)c1ccc(Br)cc1 40243396 IRBAZSFQRUTGBD-JTQLQIEISA-N 243.144 3.529 0 30 BHAC CCc1ccc(Cc2cc(C)ccc2O)cc1 39102642 ZCADTUYPVZVCIK-UHFFFAOYSA-N 226.319 3.854 0 30 BHAC c1ccc(-n2nc3c4c(cccc42)CCC3)cc1 21988230 ZITHUEJBBDZLSS-UHFFFAOYSA-N 234.302 3.514 0 30 BHAC COC(=O)[C@]1(C)CCC2=C(C1)C(C)(C)CCC2 38644072 JLQDNUAEHHGXMP-OAHLLOKOSA-N 236.355 3.856 0 30 BHAC Clc1cncc(-c2cccc3ccccc23)n1 88674288 CEBYHKSNZQEKPF-UHFFFAOYSA-N 240.693 3.950 0 30 BHAC CCOc1ccccc1OCCC(C)C 39099602 GHAZIEARMXTSFM-UHFFFAOYSA-N 208.301 3.510 0 30 BHAC Cc1ccccc1[C@H](N)c1cccc(Cl)c1 20391177 NLNPRKHEDJSIAR-CQSZACIVSA-N 231.726 3.697 0 30 BHAC Cc1cc(C)c2cc(-c3ccccc3)c(=O)[nH]c2c1 32099743 FFXJZBFTYUIMQW-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CCc1c(C(=O)O)cccc1-c1ccccc1 59565939 KKTGNGSNFFLNJQ-UHFFFAOYSA-N 226.275 3.614 0 30 BHAC O=C(O)C(=O)C1CCCCCCCCCCC1 138644360 CHLRTMOMTGDSHL-UHFFFAOYSA-N 240.343 3.561 0 30 BHAC FC(F)(F)Oc1ccccc1NC1CCC1 44480019 JKPQOJHWDMBYAC-UHFFFAOYSA-N 231.217 3.550 0 30 BHAC O=C1CCC[C@H](c2ccc(Cl)cc2)C1 38258799 GOIKJBFDOSEDRS-JTQLQIEISA-N 208.688 3.567 0 30 BHAC in-vitro CCC1=N[C@@H](C)Cc2cc3c(cc21)CCCC3 39102690 ZVIRSJIMMBCIFO-NSHDSACASA-N 227.351 3.709 0 30 BHAC C[C@@H]1CC[C@@]2(C)[C@@](C)(O)[C@H]3CC[C@@]2(C)[C@H]1C3 267330330 VNCZBUBKLSCKHO-DBWOOVFOSA-N 222.372 3.610 0 30 BHAC CCCCC#CCC#CCCCCCC(=O)O 2015748 OCIQDJYHPBDJQX-UHFFFAOYSA-N 234.339 3.609 0 30 BHAC biogenic CC1CN(C(c2ccccc2)c2ccccc2)C1 35061592 NBCXZRVQEDJOBK-UHFFFAOYSA-N 237.346 3.728 0 30 BHAC CC(=O)O[C@H](C)CC(C)(C)c1ccc(C)cc1 38636429 BMHPLNQKERZLCS-GFCCVEGCSA-N 234.339 3.614 0 30 BHAC c1ccc(C2(N3CCCCC3)C[C@@H]3C[C@H]3C2)cc1 100085884 IQHBDLUJVLOBJA-GJZGRUSLSA-N 241.378 3.798 0 30 BHAC Cc1nc2ccccc2n1C1CCCCC1 106100903 JKJSHTJRENPKTG-UHFFFAOYSA-N 214.312 3.850 0 30 BHAC Cc1cc2c(c(C)c1O)C(C)(C)CC2(C)C 6070301 JNNVYXVBGLWKKN-UHFFFAOYSA-N 218.340 3.968 0 30 BHAC CC1(C)[C@H]2CC[C@@]3(C2)[C@@H]1CCC(=O)C3(C)C 100491127 NILGFRKAXFZEPN-FIXISWKDSA-N 220.356 3.818 0 30 BHAC CCOC(=O)O[C@H]1CCCC[C@H]1C(C)(C)C 5856402 ZHWLEUGSDGROJS-MNOVXSKESA-N 228.332 3.764 0 30 BHAC C=CCCC(=O)C1=C[C@@H](C)CC(C)(C)C1 6037377 YSSPNGUMZKBWDM-LLVKDONJSA-N 206.329 3.904 0 30 BHAC C[C@H](C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)N(C)C 2265357446 DQEZEEGEILINCQ-QMIVOQANSA-N 221.388 3.543 0 30 BHAC Nc1ccc(-c2nc3ccccc3s2)c(F)c1 34507507 BDEYHVZNXILQCB-UHFFFAOYSA-N 244.294 3.685 0 30 BHAC Cc1ccnc(-c2cccc([Si](C)(C)C)c2)c1 201816866 LUTFABDUDMRJDB-UHFFFAOYSA-N 241.410 3.602 0 30 BHAC Cc1[nH]c2cc(Br)ccc2c1C 216084031 ZVJGUODGBLAUOU-UHFFFAOYSA-N 224.101 3.547 0 30 BHAC CC1(C)CCC[C@]2(C)[C@@H](C=O)[C@H]3CC[C@@H]2[C@H]31 38633588 PBMHTGOFWRRJFS-BIGJJFBESA-N 220.356 3.674 0 30 BHAC CCCC[C@@H]1S[C@@H](C)N2CC=C[C@H]2S1 263588934 AESHUOKRZREIGN-HBNTYKKESA-N 229.414 3.527 0 30 BHAC CCCCC[C@H](C)C(=O)OCCC(C)C 33637043 LRFCJZFOGFVMEL-LBPRGKRZSA-N 214.349 3.792 0 30 BHAC CCC[C@@H](O)C[C@@H]1CCCc2ccccc21 84718586 NQPFAVCGSKZBIG-UONOGXRCSA-N 218.340 3.658 0 30 BHAC in-vitro CCCC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1 33637342 UIFRJGOCMUXTRV-MNOVXSKESA-N 212.333 3.545 0 30 BHAC O=C1CCC[C@H]1Sc1nc2ccccc2s1 35183501 UIYBHHYWVMULTM-LLVKDONJSA-N 249.360 3.510 0 30 BHAC Clc1ccnc2c(Br)csc12 71781637 OJODRTVXLGGRAB-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC CC1CCC(n2cnc3ccccc32)CC1 124523704 PRJPYKUCFPAOOU-UHFFFAOYSA-N 214.312 3.788 0 30 BHAC Clc1ccc(Oc2cc(Cl)ncn2)cc1 3047848 OFUNGGXKORELSZ-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC CC[C@@H]1CCN[C@@H]1C[C@H](C)CC(C)(C)C 256066782 UWIIMVSWLWCKND-YNEHKIRRSA-N 211.393 3.837 0 30 BHAC CCn1c(=S)ccc2cc(C)ccc21 179460 LDMVNONUSZSNAQ-UHFFFAOYSA-N 203.310 3.699 0 30 BHAC FC(F)(F)c1ccc2c(c1)ncc1cccn12 4306132 WONWUUOGTSOLKX-UHFFFAOYSA-N 236.196 3.506 0 30 BHAC CCCSC(=S)N(CCC)CCC 32150609 IQMQTTJSYGOQRS-UHFFFAOYSA-N 219.419 3.537 0 30 BHAC CCC(=O)[C@H](C)c1cccc(Br)c1 86161734 AUKZQJQOAAZMSB-MRVPVSSYSA-N 241.128 3.532 0 30 BHAC O=C1CCCc2ccc(Cc3ccccc3)cc21 80182488 COMXDBHMROJOBV-UHFFFAOYSA-N 236.314 3.796 0 30 BHAC COC(=C[C@@H](C)CCCC(C)C)OC 223740801 ZNPFFEWNEQHBIR-NSHDSACASA-N 200.322 3.583 0 30 BHAC CCc1cccc2cc(-c3ccccc3)c(=O)[nH]c12 32099769 VHDBOIIKLLWNKA-UHFFFAOYSA-N 249.313 3.758 0 30 BHAC CNc1cccc(-c2ccc(F)cc2)c1 83984287 JAEBVWLGPYGWAF-UHFFFAOYSA-N 201.244 3.534 0 30 BHAC CC(C)C[C@H](N)Cc1ccc(Cl)cc1Cl 37466884 UZUMTAAZXIQTDL-NSHDSACASA-N 246.181 3.909 0 30 BHAC in-vitro CCCCO[C@H]1C[C@H](c2ccccc2)C=CO1 5821540 BAMXSUOLVYQHGY-HUUCEWRRSA-N 232.323 3.847 0 30 BHAC CC[C@@H]1CC=C[C@H](C)[C@]12CCCCC2=O 308716623 RZVAIFDYXDLJKW-OUCADQQQSA-N 206.329 3.738 0 30 BHAC CC(=O)c1c(C)cc(C)cc1C(C)(C)C 1848674 GSFYTAZYMJWICZ-UHFFFAOYSA-N 204.313 3.804 0 30 BHAC CCCCCC1(OC(C)=O)CCCCC1 3643325 PXKHJCMKWLCRFQ-UHFFFAOYSA-N 212.333 3.833 0 30 BHAC c1ccc(N[C@H]2CCc3ccccc3C2)cc1 37186108 LSDXVUJCUPTXIN-INIZCTEOSA-N 223.319 3.656 0 30 BHAC COC(=O)[C@@]1(C)CC=C2CCCC(C)(C)[C@@H]2C1 38645162 KNHQUGDAVAYSEH-DOMZBBRYSA-N 236.355 3.712 0 30 BHAC O=C(CCC1CCCCC1)Oc1ccccc1 38647657 RNUPUCDUAIHDBO-UHFFFAOYSA-N 232.323 3.953 0 30 BHAC CCCCCC[C@@H](CC)C(=O)OCC 100984610 ANRXOJOPPWWPFQ-LLVKDONJSA-N 200.322 3.546 0 30 BHAC CCOC(OCC)[C@@H](C)C[C@@H]1C[C@H]2CC[C@H]1C2 256091171 UPJXPVPMJFMWGQ-XDQVBPFNSA-N 240.387 3.848 0 30 BHAC CCCCC[C@@H](CC)COC(=O)CC 33637327 WTLXVOXPXAHOIU-LLVKDONJSA-N 200.322 3.546 0 30 BHAC CCCC(=O)OCCCC1CCCCC1 33637344 VHCFMFPGCLEABB-UHFFFAOYSA-N 212.333 3.690 0 30 BHAC N=C(c1ccccc1)c1ccc(Cl)cc1 39188930 PKBDBEIGGVURKI-UHFFFAOYSA-N 215.683 3.756 0 30 BHAC CC(C)c1cscc1Br 82379960 VECMRGDKMBWRIK-UHFFFAOYSA-N 205.120 3.634 0 30 BHAC CCCOC[C@@H](C)C(C)[C@H](C)COCCC 585138915 NYPCTSDKUWTHOF-CHWSQXEVSA-N 230.392 3.748 0 30 BHAC CC(C)c1cccc2c1OCCC[C@H]2NC1CC1 35654758 PBKHMLGMPPHTKW-OAHLLOKOSA-N 245.366 3.776 0 30 BHAC Nc1ccc(Nc2ccccc2)c(Cl)c1 307946 VCYOPQIOTRGQLA-UHFFFAOYSA-N 218.687 3.666 0 30 BHAC CCCCCC(=O)Nc1ccc2cc[nH]c2c1 34360830 VCTYXCBAFPDTIM-UHFFFAOYSA-N 230.311 3.687 0 30 BHAC Oc1ccccc1Oc1ccc(Cl)cc1 39343939 IFUWFRSMPFMYOR-UHFFFAOYSA-N 220.655 3.838 0 30 BHAC CC1(C)Cc2cccc(Br)c2C1 306731605 QVMDSCJJUXFOHN-UHFFFAOYSA-N 225.129 3.574 0 30 BHAC CCc1ccc(Oc2ccccc2O)cc1 39101751 UXQREJVIYIDRHB-UHFFFAOYSA-N 214.264 3.747 0 30 BHAC CC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@]2(C)C1 256424983 JNPCAUBXOJEGKN-MNAZVHMBSA-N 232.367 3.674 0 30 BHAC CCCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 1678344 PHCRRQSBYWJFBQ-JHJVBQTASA-N 226.360 3.791 0 30 BHAC CC[C@H](O)/C=C/C[C@@H]1CC=C(C)C1(C)C 5921908 RHQDMXYIGACKOH-DZTBXEGKSA-N 208.345 3.696 0 30 BHAC Clc1cc(C2CC2)ccc1Br 72193338 AHVYEOMHWKKXJH-UHFFFAOYSA-N 231.520 3.980 0 30 BHAC CC1(C)[C@@H]2CC[C@]1(C)[C@@H](C1CCC(O)CC1)C2 100518925 LFHQKYSBKVWWOS-CNNMNEKASA-N 236.399 4.000 0 30 BHAC CCN1CCC(c2cc3ccccc3o2)CC1 39102865 NVWJQPPFHCZGBS-UHFFFAOYSA-N 229.323 3.632 0 30 BHAC CC(C)COC(=O)CCC1CCCCC1 1696804 JAFAFLLABLOGLS-UHFFFAOYSA-N 212.333 3.546 0 30 BHAC C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256083114 HCXHHVYXOBMFPA-AUEYVWIDSA-N 238.371 3.957 0 30 BHAC Cc1cccc(-c2cc(Cl)ccc2N)c1 88123327 UXHOALWKQPIRHO-UHFFFAOYSA-N 217.699 3.898 0 30 BHAC in-vitro CC(C)(C)[C@@H]1C(=O)CC[C@@H]2CCCC[C@H]21 263589307 IEOAELFLBYPYEJ-LOWVWBTDSA-N 208.345 3.818 0 30 BHAC COc1cc2c(Cl)nc(Cl)cc2cc1F 584883058 IEQQEFVARMURER-UHFFFAOYSA-N 246.068 3.689 0 30 BHAC CCCCOC(=O)Cc1cccc2ccccc12 1676821 ONFNCARYSQWBPI-UHFFFAOYSA-N 242.318 3.726 0 30 BHAC c1ccc2c(c1)CC[C@@H]1c3ccccc3N[C@H]21 200162536 XYEMTSNEMKTQJS-GDBMZVCRSA-N 221.303 3.883 0 30 BHAC CN(C)[C@@H]1C[C@H](c2ccccc2)c2ccccc21 2037191 GAVBHVRHVQMWEI-IAGOWNOFSA-N 237.346 3.825 0 30 BHAC in-man O=C1c2ccccc2CC[C@H]1Cc1ccsc1 43648560 ZZRIBQJLRHUUHN-ZDUSSCGKSA-N 242.343 3.736 0 30 BHAC CC1(C(=O)Nc2ccccc2)CCCCC1 123722630 CLHDQNLIRYMWMM-UHFFFAOYSA-N 217.312 3.596 0 30 BHAC in-vitro CC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C@]2(C)C1 256424990 JNPCAUBXOJEGKN-ZRQZJBHYSA-N 232.367 3.674 0 30 BHAC Cc1cccc(NC(=S)N2CCCC[C@@H]2C)c1 128642 YXRRLNFALXBAHT-LBPRGKRZSA-N 248.395 3.566 0 30 BHAC Cn1nc(-c2ccccc2)cc1-c1ccccc1 42622 SVDTUJAQNAQGGW-UHFFFAOYSA-N 234.302 3.754 0 30 BHAC CCC[C@@H]1O[C@@H](Cc2ccccc2)OC[C@@H]1CC 4536889 GCPPYECFSKKQSM-JYJNAYRXSA-N 248.366 3.797 0 30 BHAC O=COC1CCCCCCCCCCC1 5133743 WGFQFIYJBLNXIF-UHFFFAOYSA-N 212.333 3.833 0 30 BHAC Brc1ccc(-c2ccncc2)s1 12370805 BKLQDMVQUWKFJS-UHFFFAOYSA-N 240.125 3.573 0 30 BHAC c1ccc(-c2cccc(-c3ncc[nH]3)c2)cc1 77977752 QHSDMTRBHPJKPG-UHFFFAOYSA-N 220.275 3.744 0 30 BHAC CC(=O)OC1CCC(CC(C)(C)C)CC1 2561357 MBAHXPFNOVHNOD-UHFFFAOYSA-N 212.333 3.545 0 30 BHAC O=C(O)c1ccc(-c2cccc3cccnc23)cc1 6863640 ZHVGZDKFCXKGQH-UHFFFAOYSA-N 249.269 3.600 0 30 BHAC C[C@H](C(=O)O)c1ccc(Oc2ccccc2)cc1 32165766 CQWOKJLMSWMOCJ-NSHDSACASA-N 242.274 3.667 0 30 BHAC Nc1ccccc1Nc1cccc(Cl)c1 2529300 HRJMRFWIASFQGC-UHFFFAOYSA-N 218.687 3.666 0 30 BHAC Cc1cccc([C@H](N)c2ccc(Cl)cc2)c1 19804084 OJESWJQURUAGJY-CQSZACIVSA-N 231.726 3.697 0 30 BHAC COc1ccccc1C=CC(=O)c1ccccc1 4428277 ZWTRSTWJBWJEFR-UHFFFAOYSA-N 238.286 3.591 0 30 BHAC CNc1ccc(Cl)cc1C(=N)c1ccccc1 5996594 YIBUYDHSWMGPBG-UHFFFAOYSA-N 244.725 3.798 0 30 BHAC in-vitro Cc1ccccc1[C@@H](N)c1cccc(Cl)c1 20391173 NLNPRKHEDJSIAR-AWEZNQCLSA-N 231.726 3.697 0 30 BHAC C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@H](C)CCC1 2265329497 ACQIKDUNFSBWDO-BHYLEWFBSA-N 236.355 3.711 0 30 BHAC Cc1c(-c2ccccc2)ncn1C(C)(C)C 22000779 YOCMPFXUDVLXAR-UHFFFAOYSA-N 214.312 3.614 0 30 BHAC CC(C)(Cl)C(=O)c1ccc(Cl)cc1 32178866 SFFMIORDYVFMAI-UHFFFAOYSA-N 217.095 3.540 0 30 BHAC CCCCC/C=C\C=C\C(=O)OCCC 33953793 RKDOXCGYGLYOBV-QNRZBPGKSA-N 210.317 3.632 0 30 BHAC CC1(C)C[C@@H]2C(=CCCC2(C)C)CC1=O 100489717 MNMIFQQWGUTOBE-LLVKDONJSA-N 206.329 3.738 0 30 BHAC CC(C)Cc1ccc(C(F)(F)F)cc1 138582838 POVFWAQIEYIPBL-UHFFFAOYSA-N 202.219 3.904 0 30 BHAC Cc1cc(N)cc(-c2ccccc2Cl)c1 71520370 JOXFZEILLYFOBC-UHFFFAOYSA-N 217.699 3.898 0 30 BHAC CC1=C(c2cc(C)no2)C(C)(C)CCC1 33506445 QVKQFCMMIVRMCV-UHFFFAOYSA-N 205.301 3.967 0 30 BHAC CC(C)(C)[C@@H]1CCC[C@@](N)(C(F)(F)F)CC1 83438800 JQLDMVFQXHBNML-KOLCDFICSA-N 237.309 3.873 0 30 BHAC in-vitro CCCCCCN(CCCCCC)[N+](=O)[O-] 1723311 PMOALVGAFMXIGX-UHFFFAOYSA-N 230.352 3.641 0 30 BHAC CC[C@H]1NCCc2c(Cl)cc(Cl)cc21 52095425 KUWKEOHHGSOBMB-LLVKDONJSA-N 230.138 3.590 0 30 BHAC CC[C@@H]1CSC(Nc2c(C)cccc2C)=N1 71831 MHRQCTPLDAVCIM-LLVKDONJSA-N 234.368 3.597 0 30 BHAC CC(C)=CC(=O)OC(C)(C)Cc1ccccc1 38647957 KHVDLHLSFANNEL-UHFFFAOYSA-N 232.323 3.517 0 30 BHAC C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@H]2CC[C@H](C)CCC1 2265329504 ACQIKDUNFSBWDO-MMIZQBMBSA-N 236.355 3.711 0 30 BHAC CCCCCCC1CCC(NC(C)=O)CC1 2007663 BFXNCPHZEARTKG-UHFFFAOYSA-N 225.376 3.652 0 30 BHAC Fc1ccc2c(Br)cccc2c1 97757549 BWLOZPUNRHOEBI-UHFFFAOYSA-N 225.060 3.741 0 30 BHAC CCOCCOc1ccc(S)cc1C(C)C 725262654 PWEUMGWHNBRYST-UHFFFAOYSA-N 240.368 3.514 0 30 BHAC CC(=O)[C@H]1CCC2=CCCC(C)(C)[C@H]2C1 5167120 ZMMHDACJCNCHPC-STQMWFEESA-N 206.329 3.738 0 30 BHAC Cc1ccc(CSc2cnc(C)nc2C)cc1 123617 LSLKFTAFYNEBSB-UHFFFAOYSA-N 244.363 3.694 0 30 BHAC CC1(C)CO[C@]2(C)N(C1)c1ccccc1C2(C)C 96675833 QIUOWMGXUXFXDI-INIZCTEOSA-N 245.366 3.557 0 30 BHAC CCCCc1ccc(NC(=O)CC)c(C)c1 4336069 NJRMSUBNRXVQLU-UHFFFAOYSA-N 219.328 3.686 0 30 BHAC CC(C)CCC[C@@H](C)C[C@@H]1CCC(=O)O1 33637135 BTTSJYDTMZIVIN-NEPJUHHUSA-N 212.333 3.545 0 30 BHAC C[C@H](N)c1ccccc1-c1ccc(F)cc1 38070750 LOYLKQNKZKDJTP-JTQLQIEISA-N 215.271 3.512 0 30 BHAC Brc1cnc(C2CCCCC2)s1 44117230 IEPZESPMXKLXCT-UHFFFAOYSA-N 246.173 3.953 0 30 BHAC CC1(C(=O)c2ccc(C(F)(F)F)cc2)CC1 87549153 RMUQCHZLIOFXHD-UHFFFAOYSA-N 228.213 3.688 0 30 BHAC C[C@]1(c2ccc(Br)cc2)CC1(F)F 725378738 OQVCLIWQGSFAMO-SECBINFHSA-N 247.082 3.746 0 30 BHAC COC(=O)[C@]1(C)CCC2=CCCC(C)(C)[C@H]2C1 38645171 ZMXFFZBRNBVZAS-SWLSCSKDSA-N 236.355 3.712 0 30 BHAC Cc1cc(C)cc([C@@H]2CCCCCN2)c1 3734946 HSOQDNZRCAAWBM-AWEZNQCLSA-N 203.329 3.508 0 30 BHAC CC1=CCCC(C)(C)[C@@H]1C[C@H](C)[C@@H](C)O 38646243 AXHHYECTTZUORY-YNEHKIRRSA-N 210.361 3.776 0 30 BHAC CCCCCCC(=O)OCCC(C)C 1847871 AFCXVDRTNQNGHS-UHFFFAOYSA-N 200.322 3.546 0 30 BHAC biogenic COC(=O)C1(C)CCCCCCCCC1 32183480 LSLJKYKWTVGSET-UHFFFAOYSA-N 212.333 3.690 0 30 BHAC CC(C)[C@@H](O)c1cc(Cl)cc(Cl)c1 75853481 YYSUKKXLINORJZ-SNVBAGLBSA-N 219.111 3.683 0 30 BHAC in-vitro COc1c(C(C)(C)C)ccc2cccnc12 90516035 QENYWMXWCRECTQ-UHFFFAOYSA-N 215.296 3.541 0 30 BHAC Cc1cc(NC(=O)OC(C)(C)C)cc2[nH]ccc12 221284674 RVRJCYKVTAFQTR-UHFFFAOYSA-N 246.310 3.823 0 30 BHAC CC(F)(F)C(=O)c1cccc2ccccc12 34286687 IOJMLXQFTISFAR-UHFFFAOYSA-N 220.218 3.678 0 30 BHAC CC[C@H](C)Sc1cc(Cl)ccn1 91362321 BPCPWCNIVHLVKF-ZETCQYMHSA-N 201.722 3.626 0 30 BHAC Cc1cc(OC(F)(F)F)ccc1Cl 196557162 LNSKNXCMOWBYPE-UHFFFAOYSA-N 210.582 3.547 0 30 BHAC CC[C@](C)(C(=O)O)c1ccc(C(C)C)cc1 34193522 KIJIOYYJKAKKBC-AWEZNQCLSA-N 220.312 3.562 0 30 BHAC CC[C@H](N)c1ccccc1-c1ccccc1 148446370 BZNRNXBVLKBESG-HNNXBMFYSA-N 211.308 3.763 0 30 BHAC CC(C)(C)C1=C[C@H](C(C)(C)C)O[P@]1(=O)O 32220543 CHXYFZHMPAGDKN-MRVPVSSYSA-N 232.260 3.547 0 30 BHAC Cc1ccc2c(c1)C(=O)C[C@H]2c1ccc(F)cc1 33606943 DMZGDJOWXYJRMX-AWEZNQCLSA-N 240.277 3.852 0 30 BHAC CC(C)[C@@H]1CCCCC[C@@H]1C(=O)NC(C)(C)C 38615341 XUHIEWKUIPNAQF-STQMWFEESA-N 239.403 3.754 0 30 BHAC Brc1ccc(-c2ccoc2)cc1 223868683 SDKJDQLEFMMXET-UHFFFAOYSA-N 223.069 3.709 0 30 BHAC O=C(O)C1=C[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]12 256461860 UYRVSIYBUBTAGZ-WUHRBBMRSA-N 234.339 3.624 0 30 BHAC CCCCOC(=O)c1ccc(C(C)(C)C)cc1 4072647 BMSNGGLCKZGIEY-UHFFFAOYSA-N 234.339 3.941 0 30 BHAC CC(C)[C@H](C(=O)O)c1ccc(C(C)(C)C)cc1 19726424 KTHYBYJTPXIKHW-ZDUSSCGKSA-N 234.339 3.808 0 30 BHAC Cc1ccc(-c2cn3cc(C)ccc3n2)c(C)c1 154225 ULLKWQJKOUUAIV-UHFFFAOYSA-N 236.318 3.927 0 30 BHAC c1ccc(CN(C2CCC2)C2CCC2)cc1 38952410 IAIXJRRKOLDATE-UHFFFAOYSA-N 215.340 3.594 0 30 BHAC CCc1ccc(-c2ccccc2)cc1C(=O)O 85471754 GFNZFAIMSQTRHA-UHFFFAOYSA-N 226.275 3.614 0 30 BHAC CC(Cl)(Cl)C(Cl)(Cl)Cl 90476921 FTCVHAQNWWBTIV-UHFFFAOYSA-N 216.322 3.550 0 30 BHAC CC(C)(C)c1cc2c(Cl)ccnc2[nH]1 95936955 LQJSVCUJIDLDRA-UHFFFAOYSA-N 208.692 3.514 0 30 BHAC Fc1cc2cc(Cl)nc(Cl)c2cc1F 616582241 JRSKRLWSJBZGFW-UHFFFAOYSA-N 234.032 3.820 0 30 BHAC CC(=O)O[C@@H](C)/C=C/[C@H]1C(C)=CCCC1(C)C 2384596 WHHAWKIPTSGTNC-DENSBJQYSA-N 236.355 3.877 0 30 BHAC Cc1ccc2[nH]c(=O)c(-c3ccccc3)cc2c1 32099760 NPJHPAJCPQPETE-UHFFFAOYSA-N 235.286 3.504 0 30 BHAC C[C@@]1(c2ccccc2)CC(F)(F)C1(F)F 584880835 HUHYFTGITCVZDX-VIFPVBQESA-N 218.193 3.619 0 30 BHAC CC(=O)c1cccc2oc3c(c12)CCCC3 22005136 IMSNGRCPRMSHEF-UHFFFAOYSA-N 214.264 3.514 0 30 BHAC CCCCC[C@@H](C)C(=O)OCCC(C)C 33637041 LRFCJZFOGFVMEL-GFCCVEGCSA-N 214.349 3.792 0 30 BHAC C/C1=C/CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 100778048 KDPFMRXIVDLQKX-ISGXEFFDSA-N 236.355 3.553 0 30 BHAC endogenous,in-man CC(=O)[C@H]1CCC=C(C)[C@H]1CC=C(C)C 5767030 ZHYAKXDSFODDQC-ZIAGYGMSSA-N 206.329 3.904 0 30 BHAC biogenic COc1ccc(Nc2ccccc2F)cc1 82714816 ZGNWCEHNELRVNE-UHFFFAOYSA-N 217.243 3.578 0 30 BHAC CC(=O)Nc1ccc(C2CCCCC2)cc1 167249 WKVHLJLNYKQJLI-UHFFFAOYSA-N 217.312 3.693 0 30 BHAC CCO[C@H]1C[C@@H](C)Nc2cc(C)c(C)cc21 39100523 BCSKYIWRLXFXRD-RISCZKNCSA-N 219.328 3.585 0 30 BHAC CC[C@H](C)[C@@](C)(C(=O)NC(C)C)[C@H](C)CC 256091140 TUZDHGXGZZMZQV-IMRBUKKESA-N 227.392 3.610 0 30 BHAC Nc1ccc(Oc2ccccc2)c2cccnc12 35059957 HUPCFRSFJYXUON-UHFFFAOYSA-N 236.274 3.609 0 30 BHAC c1ccc(CN[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 2265248010 OFNIFAABSYOPSM-DSPLQEQRSA-N 241.378 3.745 0 30 BHAC Cc1cccc(C(Cl)(Cl)Cl)c1 116466866 HVGRCUXFDYITJK-UHFFFAOYSA-N 209.503 3.822 0 30 BHAC Cc1ccc2sc(C(C)(C)C)nc2c1 45236241 KASMIUAEGYEKBK-UHFFFAOYSA-N 205.326 3.902 0 30 BHAC Clc1nsc2ccc(Br)cc12 84097109 KETKMCDPJRQYGE-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC Clc1ccc2occc2c1Br 84306204 WUZHZMXVGUPKEI-UHFFFAOYSA-N 231.476 3.849 0 30 BHAC CC(C)CC(=O)OCCCC1CCCCC1 33611028 UBRSOJDKMYAROK-UHFFFAOYSA-N 226.360 3.936 0 30 BHAC CC(C)[C@@H]1CCCCC[C@H]1C(=O)NC(C)(C)C 38615345 XUHIEWKUIPNAQF-QWHCGFSZSA-N 239.403 3.754 0 30 BHAC O=C(NC1CCCCC1)SCc1ccccc1 161001 DXIIVUSMSMYIPH-UHFFFAOYSA-N 249.379 3.962 0 30 BHAC CCC(=O)OCCCCCCC(C)C 5768258 KOODESFNSDRUNJ-UHFFFAOYSA-N 200.322 3.546 0 30 BHAC Brc1sccc1-c1cccnc1 72191896 LSDBDDIEHVXIHR-UHFFFAOYSA-N 240.125 3.573 0 30 BHAC O=C(OC[C@@H]1C[C@H]2CC[C@H]1C2)C1CCCCC1 256090776 RFFAKBCMUWZXNZ-UBHSHLNASA-N 236.355 3.546 0 30 BHAC CC1(C)CC(C)(C)CC2(CCCC2=O)C1 757195198 HTOQIWSLGCSWHE-UHFFFAOYSA-N 208.345 3.962 0 30 BHAC CCN(CC)C(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5845874 BSGVGVMGCACGDE-BFHYXJOUSA-N 239.403 3.563 0 30 BHAC CCOc1ccc(N(C)c2ccccc2)cc1 5316860 GXTYWFWNCDJBDP-UHFFFAOYSA-N 227.307 3.853 0 30 BHAC N[C@@H](c1ccccc1Cl)C1CCCCC1 38078509 FWRNUXHNMGIFRA-CYBMUJFWSA-N 223.747 3.920 0 30 BHAC Brc1cccc(-c2ccns2)c1 83134771 SKVVYZWDWLASKB-UHFFFAOYSA-N 240.125 3.573 0 30 BHAC c1ccc2c(c1)CC[C@@H]1c3ccccc3N[C@@H]21 2539113 XYEMTSNEMKTQJS-ZBFHGGJFSA-N 221.303 3.883 0 30 BHAC CC(=O)[C@H]1CCC=C(C)[C@@H]1CC=C(C)C 5767033 ZHYAKXDSFODDQC-UONOGXRCSA-N 206.329 3.904 0 30 BHAC biogenic CC[C@@H](O)/C=C/C[C@@H]1CC=C(C)C1(C)C 5924255 RHQDMXYIGACKOH-ZYARKTQMSA-N 208.345 3.696 0 30 BHAC CCCCNC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256083155 HNQBHFPOOAHYGE-MELADBBJSA-N 239.403 3.611 0 30 BHAC CC(=O)[C@H](C)/C=C/[C@@H]1CC=C(C)C1(C)C 5767228 WPDAGRUACGXJJP-XKGOSNOPSA-N 206.329 3.760 0 30 BHAC CCC[C@@H]1O[C@H](Cc2ccccc2)OC[C@@H]1CC 17160084 GCPPYECFSKKQSM-HRCADAONSA-N 248.366 3.797 0 30 BHAC CC(C)(C)OC(=O)Nc1cc(Cl)cs1 299889490 KBXBRCLEXBBOAM-UHFFFAOYSA-N 233.720 3.749 0 30 BHAC Cc1ccc(C)c2[nH]c(=O)c(-c3ccccc3)cc12 32099745 ZIWHDXAOOURSNU-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CP(C)(=O)Cc1ccc(Br)cc1 202560740 FGJPFDJNTTYULW-UHFFFAOYSA-N 247.072 3.572 0 30 BHAC C(=Cc1ccccc1)CSc1ccccn1 2265233862 FJADTEIITQQHDN-UHFFFAOYSA-N 227.332 3.887 0 30 BHAC Nc1ccccc1-c1nccc2sccc12 1241057724 MAXDDJUQKFAQKY-UHFFFAOYSA-N 226.304 3.546 0 30 BHAC Cc1cc(C)c(CSc2nccn2C)c(C)c1 144966 UQMLILQOVRSGJM-UHFFFAOYSA-N 246.379 3.638 0 30 BHAC FC(F)n1ccc2cc(Br)ccc21 123867200 RAYNMWDBGPEOCC-UHFFFAOYSA-N 246.054 3.799 0 30 BHAC C[C@H]1CC2=C(CC[C@H](C(C)(C)C)C2)C1=O 33637705 WMCWNNBGYNWSMY-ONGXEEELSA-N 206.329 3.738 0 30 BHAC OCc1cccc(Oc2ccc(Cl)cc2)c1 406433 WHPXYEMGLKNXTG-UHFFFAOYSA-N 234.682 3.625 0 30 BHAC Clc1cc(Cl)c2nsnc2c1Cl 2039033 SZYWFOPNFNROQB-UHFFFAOYSA-N 239.514 3.652 0 30 BHAC CC(=O)O[C@@H](C)[C@H](C)CC1CCCCC1 6036179 RHMWRFZWUIGVGE-MNOVXSKESA-N 212.333 3.545 0 30 BHAC CC1CCC(C)(c2ccc(O)cc2)CC1 39105274 BFEWJDSIKIKUKU-UHFFFAOYSA-N 204.313 3.860 0 30 BHAC Cc1cccc(-c2csc(Cl)n2)c1 61714261 JSYLYBPVUCHKBZ-UHFFFAOYSA-N 209.701 3.772 0 30 BHAC Oc1ccc(Sc2ccccc2)cc1F 238728435 LVRCCTMTWJJFJU-UHFFFAOYSA-N 220.268 3.683 0 30 BHAC Cc1ccc(OC(=O)CCc2ccccc2)cc1 32134547 CXBNNSQNNIVMFA-UHFFFAOYSA-N 240.302 3.533 0 30 BHAC FC(F)(F)C1(c2ccc(Cl)nc2)CCC1 2265385002 OWZJFYALFCMSNX-UHFFFAOYSA-N 235.636 3.719 0 30 BHAC CC[C@@H]1C(c2ccccc2)=CC[C@H](C(=O)O)[C@@H]1C 4626642 CLMFEXDZPBGYQQ-XBFCOCLRSA-N 244.334 3.837 0 30 BHAC in-man CC[C@H](C)C(=O)[C@H](C)C(=O)[C@@H](C)CC=C(C)C 31374199 BZBFBQMTXDLSPW-AVGNSLFASA-N 238.371 3.799 0 30 BHAC C/C=C/C[C@@H](C)[C@H](C)CCOC(=O)C(C)C 135982623 ZJHFTQIXQYXSCQ-AMRKSYTLSA-N 226.360 3.814 0 30 BHAC CC(=O)O[C@@H]1CC/C=C\CC/C=C\CCC1 44710040 SNNVDGLEOWNXND-SQQXQHPMSA-N 222.328 3.775 0 30 BHAC C=C(Cl)c1ccc(Br)cc1 66381817 SOXXPCUBYFHAJZ-UHFFFAOYSA-N 217.493 3.659 0 30 BHAC C[C@H]1[C@H](C(=O)C(C)(C)C)C[C@H]2C[C@H]1C2(C)C 2265328754 SZKFPONEWNZHQL-NNYUYHANSA-N 222.372 3.920 0 30 BHAC CC(C)Oc1ccc(OC(C)C)c(Cl)c1 5760986 KHJPWDHXQSXQRM-UHFFFAOYSA-N 228.719 3.914 0 30 BHAC CCC[C@H](C)OC(C)O[C@@H](C)CCC 32218637 OMCODQVOYRGCSJ-QWRGUYRKSA-N 202.338 3.743 0 30 BHAC C[C@@]1(c2ccc(Br)cc2)CC1(F)F 725378739 OQVCLIWQGSFAMO-VIFPVBQESA-N 247.082 3.746 0 30 BHAC FC(F)(F)c1cc2ccccc2c(Cl)n1 122472254 GDVFLFZBBQPGHZ-UHFFFAOYSA-N 231.604 3.907 0 30 BHAC CC(=O)Nc1ccc(C(C)(C)C)cc1Cl 76040 NQEYFCHLAJWJIX-UHFFFAOYSA-N 225.719 3.596 0 30 BHAC CC[C@@H](C)CC[C@](C)(CC)OC(C)=O 2581948 JFKHPWLOPZASHC-PWSUYJOCSA-N 200.322 3.545 0 30 BHAC CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@H]2CC1=O 6031109 UYEHLXVLWLCOHY-YXCITZCRSA-N 220.356 3.840 0 30 BHAC CCc1ccc2[nH]c(=O)c(-c3ccccc3)cc2c1 32099757 SCOTYBGVLLABSH-UHFFFAOYSA-N 249.313 3.758 0 30 BHAC C[C@H]1CN[C@H](c2c(Cl)cccc2Cl)C1 3705181 MQFOXRPPOLGZNZ-XCBNKYQSSA-N 230.138 3.664 0 30 BHAC CCc1cc2ccc(F)cc2nc1Cl 32099712 QFDNFIUDIKSSTQ-UHFFFAOYSA-N 209.651 3.590 0 30 BHAC CN(C)[C@H]1C[C@H](c2ccccc2)c2ccccc21 2037190 GAVBHVRHVQMWEI-SJORKVTESA-N 237.346 3.825 0 30 BHAC in-man C[C@@H]1CN[C@@H](c2c(Cl)cccc2Cl)C1 3705182 MQFOXRPPOLGZNZ-OIBJUYFYSA-N 230.138 3.664 0 30 BHAC CC(OCc1ccccc1)OCc1ccccc1 5761733 RFRXYOZZAPXFFD-UHFFFAOYSA-N 242.318 3.766 0 30 BHAC Cn1c(N=[N+]=[N-])nc2ccc3ccccc3c21 31439147 WOYLPIYYFXVRAN-UHFFFAOYSA-N 223.239 3.668 0 30 BHAC CC1=CCC[C@]2(C)[C@H](O)[C@@H](C)CC[C@@]12C 38636616 VCSSFFKXSFZXOA-AHLTXXRQSA-N 208.345 3.530 0 30 BHAC O=Cc1sc(Cl)c(Cl)c1Cl 5112672 WHAANKKZROAKJB-UHFFFAOYSA-N 215.488 3.521 0 30 BHAC CC(C)(C)C1CCC2(CC1)OCCCCO2 38646645 OLMWBJRNJLFQDE-UHFFFAOYSA-N 226.360 3.746 0 30 BHAC CCCCCCC[C@@H](CC)CC(=O)O 59199046 HRIDWDUZRHVEGN-LLVKDONJSA-N 200.322 3.848 0 30 BHAC CCOC(=O)/C=C/C1=C(C)CCCC1(C)C 38644050 SGHXYRRAFDSHBV-CMDGGOBGSA-N 222.328 3.632 0 30 BHAC c1ccc(C[C@@H]2CCN[C@@H]2c2ccccc2)cc1 3732527 AAHAZKSZTLKSOV-DLBZAZTESA-N 237.346 3.580 0 30 BHAC CCOC(OCC)[C@H](C)C[C@@H]1C[C@H]2CC[C@H]1C2 256091173 UPJXPVPMJFMWGQ-ZOBORPQBSA-N 240.387 3.848 0 30 BHAC CCOC(CCCCC(C)C)OCC 2573788 UGEOLDGWHXDZBP-UHFFFAOYSA-N 202.338 3.602 0 30 BHAC CC(C)COC(CC(C)C)OCC(C)C 5440682 XQJQKXSIFKNEPF-UHFFFAOYSA-N 216.365 3.704 0 30 BHAC Cc1nccc2cc(F)cc(C(F)(F)F)c12 536957640 CPIMADLBMJBRGT-UHFFFAOYSA-N 229.176 3.701 0 30 BHAC CC1(C)CCC[C@@H]2C[C@]3(C)COC[C@H]3C[C@H]21 256501625 IQITUVRKSXAERU-RGCMKSIDSA-N 222.372 3.875 0 30 BHAC C[C@]1(c2cccc(Br)c2)CC1(F)F 958692040 KKFJNLILHNGWDH-SECBINFHSA-N 247.082 3.746 0 30 BHAC C[C@@H]1CN[C@@H](c2ccc(C(C)(C)C)cc2)C1 3704982 IRDKESLXCDHQMP-SMDDNHRTSA-N 217.356 3.655 0 30 BHAC C=CCCC(=O)C1=CC(C)(C)C[C@H](C)C1 6030619 PLNUVHGSLMJVPB-LLVKDONJSA-N 206.329 3.904 0 30 BHAC COc1ccc2nc3c(c(Cl)c2c1)CCCC3 37637136 WVWZZVYSFUSLRK-UHFFFAOYSA-N 247.725 3.776 0 30 BHAC CC(C)(C)c1cc(Cl)n(-c2ccccc2)n1 85018416 UOPGUHBAMMMCJQ-UHFFFAOYSA-N 234.730 3.823 0 30 BHAC C1=C/C(=C/OCc2ccccc2)CCC1 38611818 KZFHRFDUCGTTLC-OWBHPGMISA-N 200.281 3.827 0 30 BHAC Cc1cccc(C)c1C(=O)c1ccccc1 2004366 HBPDHOUFKMTSHG-UHFFFAOYSA-N 210.276 3.534 0 30 BHAC Clc1ccc2c(c1)NCCCCS2 5844477 HGRDMMJJFJFWDU-UHFFFAOYSA-N 213.733 3.638 0 30 BHAC CCCCO[C@@H]1C[C@@H](c2ccccc2)C=CO1 5821522 BAMXSUOLVYQHGY-GJZGRUSLSA-N 232.323 3.847 0 30 BHAC N[C@@H](c1ccc(Cl)cc1)c1ccccc1F 19421213 BJNLCFXGOREBNI-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC O=C(O)c1cccc(-c2ccc3ccccc3n2)c1 31997544 WGKLTTKTGVAVOR-UHFFFAOYSA-N 249.269 3.600 0 30 BHAC CCC(=O)OC(C)(C)CCC[C@H](C)CC 5922104 UXAGANHTCDZALK-LLVKDONJSA-N 214.349 3.935 0 30 BHAC CC(=O)O[C@@H]1CC[C@H]2C(C)(C)CCC[C@@]2(C)C1 31332695 RFEUMWKMELDWIM-IPYPFGDCSA-N 238.371 3.935 0 30 BHAC Cc1ccc2c(c1)C(=O)C[C@@H]2c1ccc(F)cc1 33606941 DMZGDJOWXYJRMX-CQSZACIVSA-N 240.277 3.852 0 30 BHAC CCO[C@@H]1C[C@H](C)Nc2cc(C)c(C)cc21 39100520 BCSKYIWRLXFXRD-SMDDNHRTSA-N 219.328 3.585 0 30 BHAC Cc1c(F)ccc(Cl)c1NC(=O)C(C)(C)C 98209744 SBELRKLONRPUGE-UHFFFAOYSA-N 243.709 3.772 0 30 BHAC Brc1ccc([C@H]2CCCCO2)cc1 149129304 KHDUWUHBPGDZNA-LLVKDONJSA-N 241.128 3.691 0 30 BHAC CCC(=O)OC1(C)CCC(=C(C)C)CC1 38633333 AAGPAPGSTAMBHM-UHFFFAOYSA-N 210.317 3.609 0 30 BHAC CC(C)COC(=O)C[C@@H](C)CC(C)(C)C 33605941 FZZAUWKVCPGABZ-LLVKDONJSA-N 214.349 3.648 0 30 BHAC c1ccc(OP2Oc3ccccc3O2)cc1 2572425 CZTCLGQTKNXNCG-UHFFFAOYSA-N 232.175 3.764 0 30 BHAC C=C1CCCC(C)(C)[C@@H]1/C=C/C(=O)CC 5768013 VBPVRSYPVFNWFV-MMQHEFTJSA-N 206.329 3.904 0 30 BHAC CCCCC/C=C/C(OCC)OCC 5819955 VTQPINQQQFJLGG-ZHACJKMWSA-N 200.322 3.522 0 30 BHAC CC1(C)CCC[C@@H]2C[C@]3(C)COC[C@H]3C[C@@H]21 256501616 IQITUVRKSXAERU-GUIRCDHDSA-N 222.372 3.875 0 30 BHAC CC(=O)OCc1cccc(Oc2ccccc2)c1 5166230 XPHQNMNGUGOWGU-UHFFFAOYSA-N 242.274 3.542 0 30 BHAC CSc1ccnc(-c2cc(SC)ccn2)c1 95921472 HIXBLLPECIUVCR-UHFFFAOYSA-N 248.376 3.587 0 30 BHAC Cc1cc(C)c2cc(C(F)(F)F)cnc2c1 2265385651 XPDUVECYDCPXFO-UHFFFAOYSA-N 225.213 3.870 0 30 BHAC CC(C)[C@@H]1CC[C@H](C)C2=C1C[C@@H](C)C2=O 33637739 LLSSPTISLIDNTK-AXFHLTTASA-N 206.329 3.594 0 30 BHAC Clc1ccc2ncc(Nc3ccccc3)n2c1 90493954 PIRDMLGXAIIWGX-UHFFFAOYSA-N 243.697 3.731 0 30 BHAC CC1(C)CCC[C@@H]2C[C@]3(C)COC[C@@H]3C[C@H]21 256501620 IQITUVRKSXAERU-QVHKTLOISA-N 222.372 3.875 0 30 BHAC CCC[C@@H]1O[C@@H](Cc2ccccc2)OC[C@H]1CC 1622007 GCPPYECFSKKQSM-PMPSAXMXSA-N 248.366 3.797 0 30 BHAC FC(F)n1ccc2ccc(Br)cc21 123913257 BDQRKIYAOICRKF-UHFFFAOYSA-N 246.054 3.799 0 30 BHAC O=C(Cc1ccccc1)CC1CCCCC1 34333489 PRWFCVZDBVYHJH-UHFFFAOYSA-N 216.324 3.769 0 30 BHAC CCC[C@@H]1O[C@H](Cc2ccccc2)OC[C@H]1CC 255973494 GCPPYECFSKKQSM-OWCLPIDISA-N 248.366 3.797 0 30 BHAC CC1=CCC[C@]2(C)[C@H](O)[C@H](C)CC[C@]12C 38636610 VCSSFFKXSFZXOA-FMKGYKFTSA-N 208.345 3.530 0 30 BHAC CC[C@H](C)C(C)(C(=O)NC(C)C)[C@@H](C)CC 33506935 TUZDHGXGZZMZQV-RYUDHWBXSA-N 227.392 3.610 0 30 BHAC CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@H]1CCCO1 255980245 JAQWRJSKYYUTQT-RVMXOQNASA-N 208.345 3.628 0 30 BHAC CC1=CCC[C@]2(C)CC[C@@H](C(C)C)C(=O)[C@@H]12 15209689 OUIUORSUNABXEN-GZBFAFLISA-N 220.356 3.984 0 30 BHAC endogenous,in-man C[C@@H]1CC(C)(C)[C@H](O)[C@]2(C)[C@@H]3CCCC[C@H]3[C@@H]12 267327601 MXCYLKRANYTTLV-GXVXIZHISA-N 236.399 3.856 0 30 BHAC Cc1cc2c(Cl)cccc2c(Cl)n1 122286866 LIQKGSKZUGUGHM-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC CCCc1nc2ccc(OC)cc2cc1CC 21996309 VVVNOWAJUVRIRG-UHFFFAOYSA-N 229.323 3.758 0 30 BHAC Clc1ccc2cc[nH]c2c1Br 238536434 PIVOKDPARKTUGU-UHFFFAOYSA-N 230.492 3.584 0 30 BHAC CC(=O)OCCC[C@@]1(C)CCCCC1(C)C 142204278 VATYRIIGWJEFFB-CQSZACIVSA-N 226.360 3.936 0 30 BHAC CCCC[C@H](C)[C@H]1OC[C@@H](c2ccccc2)O1 238790739 BINOLRXOEXUHNT-QEJZJMRPSA-N 234.339 3.927 0 30 BHAC CN1c2ccccc2C=Cc2ccccc21 5140917 WKMPLZAFPNQAMR-UHFFFAOYSA-N 207.276 3.938 0 30 BHAC Cc1cc(C)c2[nH]c(=O)c(-c3ccccc3)cc2c1 32099751 SWGKUDGOZUPRBB-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CCCC(=O)[C@@H](C)C(=O)[C@H](C)CC=C(C)C 32165061 CFGSDQZJQUFHTO-VXGBXAGGSA-N 224.344 3.553 0 30 BHAC O=C(O)C1=C[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@@H]12 256461869 UYRVSIYBUBTAGZ-ZDEQEGDKSA-N 234.339 3.624 0 30 BHAC Cc1ccc2[nH]cc(C)c2c1Br 238510617 NIYYCYXBFNLBLP-UHFFFAOYSA-N 224.101 3.547 0 30 BHAC COc1ccc(Nc2ccccc2C)cc1 196095474 PTVYAMAREYFYBU-UHFFFAOYSA-N 213.280 3.747 0 30 BHAC C[C@H](C(=O)O)c1cccc(-c2ccccc2)c1 2005356 OQMCVCHIWJWEHF-NSHDSACASA-N 226.275 3.542 0 30 BHAC FC(F)(F)C(F)(F)Sc1ccccc1 39251952 MVWOBQJDBOYETE-UHFFFAOYSA-N 228.185 3.934 0 30 BHAC CC1=C[C@H]([C@@]2(C)OC[C@H](C)O2)CC(C)(C)C1 38637000 XODOBODQNVUHDA-OBJOEFQTSA-N 224.344 3.520 0 30 BHAC Cc1cccc(C(=O)N(C)C2CCCCC2)c1C 154829 ILAKSZMGDMCGMR-UHFFFAOYSA-N 245.366 3.708 0 30 BHAC CCOP(=O)(OCC)C1=C[C@@H](C)CCC1 96347090 YYHHCKIOESPEEN-JTQLQIEISA-N 232.260 3.956 0 30 BHAC CCc1cccc2c(=O)cc(-c3ccccc3)[nH]c12 32099893 VJVFULOSEFIFDE-UHFFFAOYSA-N 249.313 3.758 0 30 BHAC CCOC(C[C@@H](C)CC(C)(C)C)OCC 33609479 SXOLJHFGARCGQT-LLVKDONJSA-N 216.365 3.848 0 30 BHAC CC(=O)OC[C@H](C)C=C1CCCCCCC1 33611111 RUFVZOVYGPWUAD-GFCCVEGCSA-N 224.344 3.856 0 30 BHAC CC[C@@H]1CCC[C@H](C)[C@@]12CCCC[C@@H]2O 38762571 WCWLAHZMVRUOCS-CRWXNKLISA-N 210.361 3.754 0 30 BHAC CCOC[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@H]2C 256090305 NGUXECYSEAJIMC-QTVXIADOSA-N 224.388 3.977 0 30 BHAC CC(C)=CCCC1(C)O[C@H](C)C[C@@H](C)O1 6031498 JEGUBNOJTVJCMA-VXGBXAGGSA-N 212.333 3.663 0 30 BHAC Cc1c(Cl)nc2cccc(F)c2c1Cl 118099537 CTSIBTFLVHAELM-UHFFFAOYSA-N 230.069 3.989 0 30 BHAC CCn1ccn2ccc(-c3ccc(C)cc3)c12 299803303 HLYPEUMLJTZUJC-UHFFFAOYSA-N 224.307 3.736 0 30 BHAC CC(=O)c1ccc(-c2ccccc2F)cc1 1847550 PASUFCLLJYIBHP-UHFFFAOYSA-N 214.239 3.695 0 30 BHAC CCOC1(OCC)C[C@H](C)CC(C)(C)C1 39100049 WIDBDXHTFRZAGJ-LLVKDONJSA-N 214.349 3.602 0 30 BHAC O=C(O)c1cc(Cl)cc2c(Cl)cccc12 79552103 UNCKRMMVMDXQHI-UHFFFAOYSA-N 241.073 3.845 0 30 BHAC CCCCOC(=O)CCCCC(C)C 96662731 SZZALKHHJLTNEF-UHFFFAOYSA-N 200.322 3.546 0 30 BHAC CC(C)[C@@H]1C=CC2=CC(=O)C[C@H](C)[C@]2(C)C1 38171745 JTDZJRBVWBCEDX-ZOWXZIJZSA-N 218.340 3.760 0 30 BHAC Cc1cc2c(Cl)c(Cl)ccc2[nH]1 38246953 RUYBVHWCASNAFP-UHFFFAOYSA-N 200.068 3.783 0 30 BHAC CCCC[C@H](C)[C@@H]1OC[C@H](c2ccccc2)O1 38647952 BINOLRXOEXUHNT-NWANDNLSSA-N 234.339 3.927 0 30 BHAC CC1=CCC[C@]2(C)CC[C@@H](C(C)C)C(=O)[C@H]12 104368037 OUIUORSUNABXEN-KCQAQPDRSA-N 220.356 3.984 0 30 BHAC endogenous,in-man CCn1c2ccccc2c2cc(NC)ccc21 58798369 XVXNETSCJSQSCN-UHFFFAOYSA-N 224.307 3.856 0 30 BHAC N[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 60713988 OBOYFJCCZPJIHL-KWQFWETISA-N 230.138 3.588 0 30 BHAC in-vitro Br/C=C/CCc1ccccc1 83252741 PJXCOCMLSWOVEF-WEVVVXLNSA-N 211.102 3.528 0 30 BHAC CC(C)=C1CC[C@H](C)C2=C(C1)[C@H](C)[C@@H]1O[C@@H]21 299754769 PQGBDQWGLRLELN-CHPZLBCBSA-N 218.340 3.857 0 30 BHAC CC(C)=CC[C@@H]1C(=O)[C@H](C)C[C@@H]2[C@H]1C2(C)C 6031415 HCRHVSPDKOSFIT-XQHKEYJVSA-N 220.356 3.840 0 30 BHAC CC(C)CCC[C@H](C)CCC[C@H](C)O 33506418 GNJORAZPXCKMSY-STQMWFEESA-N 200.366 4.000 0 30 BHAC Brc1ccccc1SC1CC1 200633208 RVVIRBMUXAQBRD-UHFFFAOYSA-N 229.142 3.704 0 30 BHAC Clc1ccc2c(c1)C(c1ccccc1)=NCC2 21993580 PNWVMSKFQSFCFB-UHFFFAOYSA-N 241.721 3.734 0 30 BHAC c1ccc([C@@H]2NCC23CCCCCC3)cc1 309302321 YNDSWWXTBFXWGJ-AWEZNQCLSA-N 215.340 3.672 0 30 BHAC CC(C)Cc1ccccc1Br 2580753 HJQLGKFRJIWWAT-UHFFFAOYSA-N 213.118 3.648 0 30 BHAC Clc1ccc([C@@H]2Nc3ccccc3O2)cc1 144439 QBJJGSATKYDCLK-CYBMUJFWSA-N 231.682 3.843 0 30 BHAC CC(C)c1cc(Cc2ccccc2N)ccc1N 33610801 QGUUNOJHENWOKQ-UHFFFAOYSA-N 240.350 3.565 0 30 BHAC C[C@H](O)c1ccc(C2CCCCC2)cc1 12506335 CYEIZTMWVNXOQH-NSHDSACASA-N 204.313 3.788 0 30 BHAC CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)OC 14822670 NCJWARDEMBIBPL-IJLUTSLNSA-N 214.349 3.648 0 30 BHAC c1csc(SCc2ccc3nonc3c2)c1 168931 NDJXXSNXZJZDSY-UHFFFAOYSA-N 248.332 3.577 0 30 BHAC C[C@@H](O)[C@H](C)C/C=C1/[C@H]2CC[C@@H](C2)C1(C)C 141918123 KGFHMTBDEFERCZ-FWXVFRBTSA-N 222.372 3.776 0 30 BHAC CCc1cc2cc(F)ccc2nc1Cl 32099707 FAFYABBBALSGKM-UHFFFAOYSA-N 209.651 3.590 0 30 BHAC COC(OC)C(C)(C)CC1CCCCC1 33637492 WPUQECAAGCCMEZ-UHFFFAOYSA-N 214.349 3.602 0 30 BHAC N[C@@H]1CCCC[C@H]1c1ccccc1C(F)(F)F 55234158 PUQDPGWQKAXIJC-CMPLNLGQSA-N 243.272 3.690 0 30 BHAC in-vitro Cc1ncccc1C(C)(C)c1ccccc1 39109165 KCTFJCVUGQCVQX-UHFFFAOYSA-N 211.308 3.716 0 30 BHAC CCCC1=CN2C[C@@H](c3ccccc3)N=C2S1 5819833 LHHLJNRWPSNBRY-ZDUSSCGKSA-N 244.363 3.788 0 30 BHAC C=CCCC(=O)C1=C[C@H](C)CC(C)(C)C1 6030682 YSSPNGUMZKBWDM-NSHDSACASA-N 206.329 3.904 0 30 BHAC CCCCC/C=C/C=C/C(=O)OCCC 5820001 RKDOXCGYGLYOBV-BNFZFUHLSA-N 210.317 3.632 0 30 BHAC endogenous,in-man O=C(O)c1cccc2cc(C(F)(F)F)ccc12 263617689 PCCYSHMCIARZQK-UHFFFAOYSA-N 240.180 3.557 0 30 BHAC c1ccc(CN[C@@H]2CCCCC23CCC3)cc1 1535640741 ZSOZUISXFHDFDJ-OAHLLOKOSA-N 229.367 3.889 0 30 BHAC CC(=O)c1cc(F)ccc1OCc1ccccc1 4336036 DZSQALAQDSTQSH-UHFFFAOYSA-N 244.265 3.607 0 30 BHAC CCCCO[C@@H]1C[C@H](c2ccccc2)C=CO1 5821521 BAMXSUOLVYQHGY-CABCVRRESA-N 232.323 3.847 0 30 BHAC CCOc1ccc2nc(Cl)c(CC)cc2c1 32099728 QUWBUFNNGNLIIG-UHFFFAOYSA-N 235.714 3.849 0 30 BHAC CCOC1(c2ccc(O)cc2C(C)C)CC1 39098882 QBHQTPDGJGRDNW-UHFFFAOYSA-N 220.312 3.541 0 30 BHAC FC(F)(F)C1(c2ccnc(Cl)c2)CCC1 2265385088 XMHYAKGNNCZFFL-UHFFFAOYSA-N 235.636 3.719 0 30 BHAC Cc1ccc(-c2csc(-c3ccno3)n2)cc1 114009 UWLWVOOZWDUCSJ-UHFFFAOYSA-N 242.303 3.774 0 30 BHAC CCc1cccc(NC2CCCCC2)c1 21011791 QXGRWCOMSGTMML-UHFFFAOYSA-N 203.329 3.994 0 30 BHAC Cl[C@]12C[C@H]3C[C@H](C[C@](Cl)(C3)C1)C2 2265296169 DZLCQHWJVJXVES-FIRGSJFUSA-N 205.128 3.555 0 30 BHAC CCCCCCOC(=O)C1CCCCC1 31391421 QNVYTFRSSXVBQH-UHFFFAOYSA-N 212.333 3.690 0 30 BHAC Brc1ccccc1C1CCC1 72193182 UTQZIMXWWOLJPU-UHFFFAOYSA-N 211.102 3.717 0 30 BHAC CCC(=O)O[C@H]1CC[C@H](C(C)(C)C)CC1 100056110 QYJZYJNCDKAFJR-PHIMTYICSA-N 212.333 3.545 0 30 BHAC CC1=NCCc2ccc(-c3ccccc3)cc21 5457880 GTNSCHPRCKRVPJ-UHFFFAOYSA-N 221.303 3.719 0 30 BHAC CCCN(CCC)CCc1cccc2[nH]ccc12 26260001 AFRBPRLOPBAGCM-UHFFFAOYSA-N 244.382 3.832 0 30 BHAC CC(C)CCC[C@H](C)C[C@@H]1CCC(=O)O1 33637137 BTTSJYDTMZIVIN-RYUDHWBXSA-N 212.333 3.545 0 30 BHAC CCOC(OCC)[C@H](C)C[C@H]1C[C@H]2CC[C@H]1C2 256091170 UPJXPVPMJFMWGQ-RFGFWPKPSA-N 240.387 3.848 0 30 BHAC CC(C)c1ccc2c(c1)[C@@H](NC1CC1)CCCO2 35654543 AUQFLIOEVWVCLJ-HNNXBMFYSA-N 245.366 3.776 0 30 BHAC COC(=O)[C@]1(C)CCC2=CCCC(C)(C)[C@@H]2C1 38645173 ZMXFFZBRNBVZAS-IUODEOHRSA-N 236.355 3.712 0 30 BHAC O=C(CCC1CC1)c1ccc(F)c(Cl)c1 83935813 LEQBJHGTFLQZSD-UHFFFAOYSA-N 226.678 3.852 0 30 BHAC C[Si](C)(C)Cc1ccccc1Br 195917085 KNLJJDOXYDPCSI-UHFFFAOYSA-N 243.220 3.869 0 30 BHAC CC(C)CCC[C@@H](C)C[C@H]1CCC(=O)O1 33637138 BTTSJYDTMZIVIN-VXGBXAGGSA-N 212.333 3.545 0 30 BHAC Clc1ccc(Oc2cncc(Cl)n2)cc1 37979808 IVMGBNBFMDIPSA-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC OC1CCC([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1 2265291688 UAFOEMSXUDSHKS-OWRZBIJGSA-N 234.383 3.754 0 30 BHAC C[C@H](N)c1ccccc1-c1ccc(F)cc1F 38072337 AEBRNFBTJDRRBX-VIFPVBQESA-N 233.261 3.652 0 30 BHAC CC(=O)OC/C=C(\C)CC[C@H](C)C(C)C 38646604 XWJCHVWVBIZYBI-OBIHZWKSSA-N 212.333 3.568 0 30 BHAC FC(F)(F)c1cccc(-c2cccnc2)c1 47212484 WWTZXDQKDIXVBU-UHFFFAOYSA-N 223.197 3.767 0 30 BHAC in-vitro CCCCNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 256083154 HNQBHFPOOAHYGE-HZSPNIEDSA-N 239.403 3.611 0 30 BHAC CCC(=O)OC1CCC(C(C)(C)C)CC1 31308776 QYJZYJNCDKAFJR-UHFFFAOYSA-N 212.333 3.545 0 30 BHAC CC1=C(CO)C[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C 111904529 WYLDHPFSVIQOFQ-TXKWRHDYSA-N 234.383 3.778 0 30 BHAC CSc1cc(C(C)C)n(-c2ccccc2)n1 38532548 VZVHKUXZKCZZNS-UHFFFAOYSA-N 232.352 3.718 0 30 BHAC O=[N+]([O-])c1cc2sc(Cl)nc2cc1Cl 59504494 HPQHNQVDYCHNSG-UHFFFAOYSA-N 249.078 3.511 0 30 BHAC Sc1nccc(C=Cc2ccc(Cl)cc2)n1 2265237896 DROZUEGHWVCDEG-UHFFFAOYSA-N 248.738 3.589 0 30 BHAC Cc1cccc(NC(=S)N2CCCC[C@H]2C)c1 128639 YXRRLNFALXBAHT-GFCCVEGCSA-N 248.395 3.566 0 30 BHAC CCN(CC)P(OC(C)(C)C)N(CC)CC 2576810 OTBZBDJLDICQBF-UHFFFAOYSA-N 248.351 3.712 0 30 BHAC CC(C)c1cccc2c1OCCC[C@@H]2NC1CC1 35654756 PBKHMLGMPPHTKW-HNNXBMFYSA-N 245.366 3.776 0 30 BHAC Cc1cc(O)c2c(c1)C(C)(C)CC2(C)C 6070255 KNNNLBDLVODXDQ-UHFFFAOYSA-N 204.313 3.660 0 30 BHAC Fc1ccc(Cl)c2ccc(Cl)nc12 70055087 WKGWOTQFFHUKOG-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC in-vitro CCCCC(=S)N(C)c1ccccc1 39124719 QQKOEOSUIHSVBE-UHFFFAOYSA-N 207.342 3.640 0 30 BHAC CC(=O)O[C@H](Cc1ccccc1)c1ccccc1 5283665 CYCSDIVVYJWIKD-MRXNPFEDSA-N 240.302 3.534 0 30 BHAC CCCCNc1c(N)c(Cl)nc2ccccc12 34499434 IVBNBYJFBYVFEA-UHFFFAOYSA-N 249.745 3.682 0 30 BHAC O=C1c2ccccc2CC[C@@H]1Cc1ccsc1 43648558 ZZRIBQJLRHUUHN-CYBMUJFWSA-N 242.343 3.736 0 30 BHAC Cc1ccc2occ(Br)c2c1 82026236 YNSHAXUEWVBDRB-UHFFFAOYSA-N 211.058 3.504 0 30 BHAC O=C(OC[C@H]1C[C@H]2CC[C@H]1C2)C1CCCCC1 256090775 RFFAKBCMUWZXNZ-FPMFFAJLSA-N 236.355 3.546 0 30 BHAC Cc1cc(O)cc2c1C(C)(C)CC2(C)C 6070014 YUORWRHMCJCLRK-UHFFFAOYSA-N 204.313 3.660 0 30 BHAC c1ccc2sc(SCC3CC3)nc2c1 45236345 NJNRVJKPFXFDQF-UHFFFAOYSA-N 221.350 3.798 0 30 BHAC CCC/C=C/Oc1nc2ccccc2s1 45236968 VOQQJAZSKURMJK-RMKNXTFCSA-N 219.309 3.989 0 30 BHAC CCC(N)(CC)c1ccc(C(F)(F)F)cc1 55197038 GWHRGAUVAXJDNS-UHFFFAOYSA-N 231.261 3.679 0 30 BHAC COc1ccc2cc(Br)sc2c1 79195820 ZPGUHASFFYDIDX-UHFFFAOYSA-N 243.125 3.672 0 30 BHAC Cc1ccc(Nc2ncnc3ccccc23)c(C)c1 144100 VZXAWWJSZBRUCB-UHFFFAOYSA-N 249.317 3.990 0 30 BHAC CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256090736 QRNRDDOCTUBDCB-XDQVBPFNSA-N 239.403 3.610 0 30 BHAC CN[C@@H](C)CC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265291693 MNZHGDDKHUBCII-SBJFKYEJSA-N 221.388 3.591 0 30 BHAC CCc1nc2c(F)cccc2c(Cl)c1C 82449799 XCQVLGRXDUFGSC-UHFFFAOYSA-N 223.678 3.898 0 30 BHAC in-vitro CCC[C@@H](C)OC(C)O[C@H](C)CCC 32218638 OMCODQVOYRGCSJ-GHMZBOCLSA-N 202.338 3.743 0 30 BHAC CC1(C)[C@@H]2C[C@@H]1CC=C2C[C@H]1CCCC1=O 256091479 YMEBHFZQLASTNM-FRRDWIJNSA-N 218.340 3.738 0 30 BHAC Oc1ccc2c(c1)Sc1ccccc1N2 1995104 JAMWHXUWMDVHJF-UHFFFAOYSA-N 215.277 3.600 0 30 BHAC Cc1ccc(Cl)c(/C(O)=C/Cl)c1 100196435 XZEGRUBZPYTGQW-UITAMQMPSA-N 203.068 3.744 0 30 BHAC COc1ccc2cc(-c3ccno3)ccc2c1 12369111 JRPBXKOXZCKGCS-UHFFFAOYSA-N 225.247 3.503 0 30 BHAC CC(C)CCC[C@@H](C)CCC[C@@H](C)O 33506415 GNJORAZPXCKMSY-CHWSQXEVSA-N 200.366 4.000 0 30 BHAC C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C 33954913 VLGRWXYRKYWRPX-SRGJGADKSA-N 247.382 3.784 0 30 BHAC biogenic,in-vitro Cc1c(Cl)nc2cc(F)ccc2c1Cl 118092460 XLQABZORGNIRBH-UHFFFAOYSA-N 230.069 3.989 0 30 BHAC in-vitro CCC[C@H](C)C1OCC(C)(CCC)CO1 5841066 LODLFUCEWWWXPR-HIFPTAJRSA-N 214.349 3.602 0 30 BHAC CC1=CCCC(C)(C)[C@@H]1c1cc(C)no1 33506446 UEBXVANRKDLJNF-LBPRGKRZSA-N 205.301 3.833 0 30 BHAC Cc1cccc(Cl)c1-c1ccc(N)cc1 40443154 BCFOKAHAXOWGGE-UHFFFAOYSA-N 217.699 3.898 0 30 BHAC CC(C)(Cl)c1nc2ccccc2s1 45236458 VGYAHMGVLVXWGB-UHFFFAOYSA-N 211.717 3.770 0 30 BHAC CCC[C@H](O)CC[C@H]1CC[C@H]2C[C@H]1C2(C)C 256078840 KHBHMJKIAFOZKG-ZOBORPQBSA-N 224.388 4.000 0 30 BHAC O[C@H]1c2ccc(F)cc2CSc2ccccc21 1772768901 VJWTVMYNFPBIRE-AWEZNQCLSA-N 246.306 3.513 0 30 BHAC CSc1cccc(-c2cccc(O)c2)c1 65339994 WJBKRJXVRMJFFQ-UHFFFAOYSA-N 216.305 3.781 0 30 BHAC CC(=O)c1sc(C(C)(C)C)cc1Cl 2243761 FUDJKPCRJNFIIP-UHFFFAOYSA-N 216.733 3.902 0 30 BHAC CC(C)[C@@H](O)CC(C)(C)C1CCCCC1 38647626 BHHSAAAGWSTDGV-ZDUSSCGKSA-N 212.377 4.000 0 30 BHAC COC(=O)c1ccc(Nc2ccc(C)cc2)cc1 22003868 VXCBNZFZWOSTRQ-UHFFFAOYSA-N 241.290 3.525 0 30 BHAC CCc1nc2ccc(SC)cc2s1 45238018 GQZGOQTWAKMAPA-UHFFFAOYSA-N 209.339 3.581 0 30 BHAC Clc1ccc([C@H]2Nc3ccccc3O2)cc1 144443 QBJJGSATKYDCLK-ZDUSSCGKSA-N 231.682 3.843 0 30 BHAC CCC[C@@H](C)C1OCC(C)(CCC)CO1 5837685 LODLFUCEWWWXPR-PNESKVBLSA-N 214.349 3.602 0 30 BHAC CC(C)(C)C1=CCN(Cc2ccccc2)CC1 96300488 SPPXJHQQQIHSGX-UHFFFAOYSA-N 229.367 3.865 0 30 BHAC in-vitro FC(F)(Cl)c1cccc(Br)c1 66323196 RQRRWEDEGRHMIH-UHFFFAOYSA-N 241.462 3.737 0 30 BHAC COCCC/C=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 256113302 XRHVLQZJSWNRMK-TUCKVWQASA-N 220.356 3.796 0 30 BHAC Cc1cccc2cc(-c3ccccc3)c(=O)[nH]c12 32099770 BZCYIUPHTZXMER-UHFFFAOYSA-N 235.286 3.504 0 30 BHAC CC(=O)[C@@H]1CC=C2[C@@H](C1)[C@H](C)CC2(C)C 38171490 WXBXKFWYTYPIGQ-JLLWLGSASA-N 206.329 3.594 0 30 BHAC Cc1ccc([C@H](N)CCc2ccccc2)cc1F 37533991 CKVGUTATZOUVKI-MRXNPFEDSA-N 243.325 3.767 0 30 BHAC CCN(CC)C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 256082828 BSGVGVMGCACGDE-HZSPNIEDSA-N 239.403 3.563 0 30 BHAC O=C(Nc1cccc2[nH]ccc12)C1CCCCC1 162326 SHKXEYWAJCICPR-UHFFFAOYSA-N 242.322 3.687 0 30 BHAC CC(C)=CCC/C(C)=C/[C@H]1OCCS1 38646554 HMOWOIXFMXZXDA-ZKQHCESOSA-N 212.358 3.769 0 30 BHAC C1=CO[C@]2(CC1)C[C@H]1C[C@H]2[C@H]2CCC[C@H]21 256347776 ARDSHAQGJRDFIU-IKOXMDCHSA-N 204.313 3.505 0 30 BHAC CCCCCCc1ccc(C(=O)OC)cc1 32190508 RTTGTHPEVMEHEK-UHFFFAOYSA-N 220.312 3.596 0 30 BHAC CC1(C)CC(N2CCCCC2)=CC(=S)S1 100218134 JCJYWZHUEVSGSD-UHFFFAOYSA-N 241.425 3.599 0 30 BHAC CSc1scc2c1C(=O)CC(C)(C)C2 4350035 YPIRDYZTVBKCEL-UHFFFAOYSA-N 226.366 3.625 0 30 BHAC Clc1cncc2ccc(Br)cc12 118373848 CDMLLPMNUHXCDB-UHFFFAOYSA-N 242.503 3.651 0 30 BHAC Cc1ccc2c(c1)Oc1cc(C)ccc1C2 5782065 ZMMDXPSNHBJVFL-UHFFFAOYSA-N 210.276 4.000 0 30 BHAC biogenic C[C@@H]1CC2=C(CC[C@@H](C(C)(C)C)C2)C1=O 33637707 WMCWNNBGYNWSMY-MWLCHTKSSA-N 206.329 3.738 0 30 BHAC Fc1cccc(F)c1-c1csc(Cl)n1 61714194 LVUAXOJZMZNINS-UHFFFAOYSA-N 231.654 3.742 0 30 BHAC C[C@@H]1OC2(CCC(C(C)(C)C)CC2)O[C@@H]1C 34064687 RTRJMEYMKAXBNK-KCXRBIIJSA-N 226.360 3.743 0 30 BHAC CCNC(=O)C1([C@H](C)CC)CCCCCC1 5922089 POHIHTFXCLMQEZ-GFCCVEGCSA-N 225.376 3.509 0 30 BHAC N[C@H]1CCCCC[C@H]1c1ccc(Cl)cc1 60714428 INHJKJSVIIXHQH-STQMWFEESA-N 223.747 3.715 0 30 BHAC COCCC/C=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 256113301 XRHVLQZJSWNRMK-QKBLDNSNSA-N 220.356 3.796 0 30 BHAC C[C@@H](C(=O)O)c1cc(F)cc(-c2ccccc2)c1 1854369 XWGXYBHCFSEUGR-SNVBAGLBSA-N 244.265 3.681 0 30 BHAC C[C@H](Oc1ccccc1C(=O)O)c1ccccc1 20080472 VVGKSTMFQLTJSB-NSHDSACASA-N 242.274 3.525 0 30 BHAC COc1cc(C)ccc1Nc1ccccc1 39109338 MRNHYRXWLNNLQC-UHFFFAOYSA-N 213.280 3.747 0 30 BHAC in-vitro CCCCCCC(=O)N1CCc2ccccc2C1 6040890 OUAKAZWXMQVWNX-UHFFFAOYSA-N 245.366 3.542 0 30 BHAC Nc1csc2cc(C(F)(F)F)ccc12 146317425 SJOOKFNHLSDUQD-UHFFFAOYSA-N 217.215 3.502 0 30 BHAC CN[C@@H](C)c1ccc(C(F)(F)F)c(Cl)c1 238329106 WOUZDRQLPXIACB-LURJTMIESA-N 237.652 3.639 0 30 BHAC C1=CO[C@]2(CC1)C[C@H]1C[C@H]2[C@H]2CCC[C@@H]21 256347777 ARDSHAQGJRDFIU-PEBLQZBPSA-N 204.313 3.505 0 30 BHAC CC[C@@H]1CCC[C@H](C)[C@]12CCCC[C@H]2O 299803523 WCWLAHZMVRUOCS-REWJHTLYSA-N 210.361 3.754 0 30 BHAC CCCCCc1ccc(C[C@H](C)NC)cc1 1842985 XWNBHORZFYYYIJ-ZDUSSCGKSA-N 219.372 3.570 0 30 BHAC in-man CC(C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 31361684 CSZKNSMAMITXAD-XQQFMLRXSA-N 226.360 3.646 0 30 BHAC C1=C\[C@@H]2COC[C@H]2CCCCCCCC/1 38159560 QQPBNXSJUXIDLT-TXKQXAOOSA-N 208.345 3.940 0 30 BHAC NCC1(c2ccccc2Cl)CCCCC1 44269627 SPZZSFGDQFNRGE-UHFFFAOYSA-N 223.747 3.501 0 30 BHAC in-vitro CCCCNC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 33606352 HNQBHFPOOAHYGE-BFHYXJOUSA-N 239.403 3.611 0 30 BHAC Clc1cc(Br)ccc1C1CC1 72193331 VLEPDFYZOPLKJS-UHFFFAOYSA-N 231.520 3.980 0 30 BHAC CCCC(=O)OCC[C@H](C)CC(C)(C)C 135888335 HUSIKNOPTGNAOC-NSHDSACASA-N 214.349 3.792 0 30 BHAC C[C@@H]1[C@@H](C(=O)C(C)(C)C)C[C@H]2C[C@H]1C2(C)C 2265328755 SZKFPONEWNZHQL-NOOOWODRSA-N 222.372 3.920 0 30 BHAC Cc1ccc2c(Cl)ccnc2c1Cl 300910544 RRSXAYKFLGWIHS-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC C=C/C=C/C/C=C/C[C@H](C)NCCCC 33843417 JEAJDIWSQBQTHU-IDTJQGJPSA-N 207.361 3.843 0 30 BHAC CCN(Cc1ccccc1)Cc1ccccc1 2560505 WBGPDYJIPNTOIB-UHFFFAOYSA-N 225.335 3.709 0 30 BHAC CC(=O)O[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)C1 31332686 RFEUMWKMELDWIM-NFAWXSAZSA-N 238.371 3.935 0 30 BHAC CC(C)[C@@H]1CC[C@](C)(CCCO)[C@H](C)C1 256081424 MTWMWFCFJBOGBM-MCIONIFRSA-N 212.377 3.857 0 30 BHAC C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@H]2CC[C@@H](C)CCC1 2265329501 ACQIKDUNFSBWDO-HLNRNKAKSA-N 236.355 3.711 0 30 BHAC CCC(=O)O[C@H](C)[C@H](C)CCC=C(C)C 5768373 PVOXDQPDUIZDLB-VXGBXAGGSA-N 212.333 3.711 0 30 BHAC CC(C)(C)OC(=O)c1cc(Cl)ccc1Cl 34607038 DEYYQBCKOVYDLK-UHFFFAOYSA-N 247.121 3.949 0 30 BHAC COC(=O)[C@@]1(C)CC=C2CCCC(C)(C)[C@H]2C1 38645157 KNHQUGDAVAYSEH-WFASDCNBSA-N 236.355 3.712 0 30 BHAC CC(C)=CC[C@@H]1C(=O)[C@H](C)C[C@H]2[C@H]1C2(C)C 111490156 HCRHVSPDKOSFIT-VOAKCMCISA-N 220.356 3.840 0 30 BHAC C[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 247653803 OEEAKKCEEKHUPW-NGBBIHDVSA-N 224.344 3.704 0 30 BHAC ON=Cc1ccccc1Oc1ccc(Cl)cc1 254823055 DYGDKOKJTRXABA-UHFFFAOYSA-N 247.681 3.940 0 30 BHAC CCc1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 32099892 UQLIKYIEQKMJMO-UHFFFAOYSA-N 249.313 3.758 0 30 BHAC C=COC(c1ccccc1)c1ccccc1 96328297 ONQFAVVHGHEUCH-UHFFFAOYSA-N 210.276 3.936 0 30 BHAC CC(C)c1ncn(C(C)(C)C)c1C(F)(F)F 22000615 VRAPBBUWGNZEPM-UHFFFAOYSA-N 234.265 3.780 0 30 BHAC CCOC(OCC)C(C)(C)Cc1ccccc1 33611308 ZBGABXFKVXZYAE-UHFFFAOYSA-N 236.355 3.654 0 30 BHAC O=C(O)c1ccc(-c2nccc3ccccc23)cc1 36155058 YBKCGCORFPBGLA-UHFFFAOYSA-N 249.269 3.600 0 30 BHAC Cc1ccc([C@@H](N)CCc2ccccc2)cc1F 37533992 CKVGUTATZOUVKI-INIZCTEOSA-N 243.325 3.767 0 30 BHAC CN(C)c1sccc1Oc1ccccc1 230460223 XGFGOPQJWKXGEL-UHFFFAOYSA-N 219.309 3.606 0 30 BHAC O=C(O)c1ccc(-c2cccc(C(F)F)c2)cc1 701126695 UHCRIALNOPDZCM-UHFFFAOYSA-N 248.228 3.989 0 30 BHAC C[C@@H]1CCC[C@@H](C(=N)c2ccccc2)C1 197903536 SBEORQUVZNOGEA-DGCLKSJQSA-N 201.313 3.881 0 30 BHAC CC1(C)C[C@H]2C(=CCCC2(C)C)CC1=O 5762199 MNMIFQQWGUTOBE-NSHDSACASA-N 206.329 3.738 0 30 BHAC C/C=C/[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CC)[C@H]1C 34455864 RFIVKXDDAUPFNO-ZKZUUQSPSA-N 226.360 3.765 0 30 BHAC Cc1ccc(OC(=N)c2ccc(C)cc2)cc1 39110872 GQRKCZQEUNXXTR-UHFFFAOYSA-N 225.291 3.708 0 30 BHAC Clc1cncc(-c2ccc3ccccc3c2)n1 88674575 IRRFYAJVGXBALD-UHFFFAOYSA-N 240.693 3.950 0 30 BHAC CNc1nc2c(Cl)cc(Cl)cc2s1 77411 WPZZDJNVSYBUAE-UHFFFAOYSA-N 233.123 3.645 0 30 BHAC CC(C)C(=O)OC(C)(C)[C@@H]1C=C[C@H](C)CC1 38647412 URCBVDFQDTZIBF-NWDGAFQWSA-N 224.344 3.567 0 30 BHAC FC(F)(F)c1ccc(Cl)c2c1CCCN2 19802988 OPYYHLGRMQWIAK-UHFFFAOYSA-N 235.636 3.717 0 30 BHAC CN1c2ccccc2S[C@@H]1c1ccccc1 39118923 KZRWYPLMYWSJFP-CQSZACIVSA-N 227.332 3.927 0 30 BHAC CCCCCCC[C@H](CC)CC(=O)O 2578862 HRIDWDUZRHVEGN-NSHDSACASA-N 200.322 3.848 0 30 BHAC CCCCCC(C)(C)c1cc(O)ccc1O 34467630 JWUNLNNCUQLSNK-UHFFFAOYSA-N 222.328 3.956 0 30 BHAC Cc1ccccc1NC1CC(C)(C)NC(C)(C)C1 173077 SNRYQVKFLGRBFH-UHFFFAOYSA-N 246.398 3.716 0 30 BHAC CC[C@@H](O)/C=C/C[C@H]1CC=C(C)C1(C)C 33953496 RHQDMXYIGACKOH-FRNKVXGRSA-N 208.345 3.696 0 30 BHAC CC[C@](O)(c1ccccc1)c1cc(C)ccc1C 5954793 JQFJSZYEXCMIHI-KRWDZBQOSA-N 240.346 3.949 0 30 BHAC CSc1ccc(-c2cn3ccccc3n2)cc1 13209629 NISWESXIUAVSRQ-UHFFFAOYSA-N 240.331 3.723 0 30 BHAC Cc1ccc(C)c2c(=O)cc(-c3ccccc3)[nH]c12 32099898 MYFSYACRMCILRZ-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CC(=O)c1cc(C(C)C)cc(C(C)C)c1O 34586336 RAIFCCIFNCQZFP-UHFFFAOYSA-N 220.312 3.842 0 30 BHAC C1CCC(OCOC2CCCCC2)CC1 1695202 GZYYOTJXMDCAJN-UHFFFAOYSA-N 212.333 3.643 0 30 BHAC C[C@@H]1CCC[C@H](C(=N)c2ccccc2)C1 39104980 SBEORQUVZNOGEA-YPMHNXCESA-N 201.313 3.881 0 30 BHAC CCC[C@H](O)CC(C)(C)c1ccccc1 5838239 ARNFSIFLXMFHBV-ZDUSSCGKSA-N 206.329 3.515 0 30 BHAC C[C@H]1CC2=C(CC[C@@H](C(C)(C)C)C2)C1=O 33637709 WMCWNNBGYNWSMY-GXSJLCMTSA-N 206.329 3.738 0 30 BHAC CC(C)[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1 41296934 URIHGOBUQRXIHX-SNVBAGLBSA-N 246.228 3.530 0 30 BHAC C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 33953512 HCXHHVYXOBMFPA-YOAQDLSHSA-N 238.371 3.957 0 30 BHAC CC1(C)CCC[C@@H]2C[C@]3(C)COC[C@@H]3C[C@@H]21 256501629 IQITUVRKSXAERU-UKTARXLSSA-N 222.372 3.875 0 30 BHAC C[C@H]1CN[C@H](c2ccc(C(C)(C)C)cc2)C1 3704981 IRDKESLXCDHQMP-RISCZKNCSA-N 217.356 3.655 0 30 BHAC Clc1ccc2c(Br)coc2c1 82345172 LFZQZEPSLRZJSA-UHFFFAOYSA-N 231.476 3.849 0 30 BHAC Clc1cc(Oc2ccccc2)nc(Cl)n1 306723155 GNFMCTYPYOXKRU-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC CC(C)=CCC/C(C)=C/C1OCC=CCO1 38648107 BNAWNFPQBMZJHA-ACCUITESSA-N 222.328 3.608 0 30 BHAC Clc1nsc2cc(Br)ccc12 82005842 WTUXIIFLIZPNRS-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC N[C@@H](CCC1CC1)c1ccc(F)c(Cl)c1 83938387 RTXHDLYVUMAJMR-LBPRGKRZSA-N 227.710 3.669 0 30 BHAC CCCCC(=O)Oc1ccc2ccccc2c1 2516128 ZMPGOHSLJBONFZ-UHFFFAOYSA-N 228.291 3.935 0 30 BHAC COc1ccc([C@@H](C)c2ccccc2)c(O)c1 22002728 VQZSDFNNSCIFMR-NSHDSACASA-N 228.291 3.553 0 30 BHAC COc1cccc(/C=C/c2ccccc2)c1O 35822881 DYXAWSYYBVJGRQ-ZHACJKMWSA-N 226.275 3.571 0 30 BHAC CC(C)[C@@H]1CC[C@](C)(CCCO)[C@@H](C)C1 238790791 MTWMWFCFJBOGBM-MJBXVCDLSA-N 212.377 3.857 0 30 BHAC O=C1Cc2ccccc2N1c1ccc(Cl)cc1 32101406 SHFYJMYOVFBDJR-UHFFFAOYSA-N 243.693 3.561 0 30 BHAC CC(C)[Sn](C)(C)C(C)C 195756905 MRFXXNOLSQTCDM-UHFFFAOYSA-N 234.959 3.515 0 30 BHAC Cc1cc(C(=O)C(F)(F)F)c(C)c(C)c1C 2579843 UFDHGEQYTVLOSG-UHFFFAOYSA-N 230.229 3.665 0 30 BHAC CC[C@@]1(C)CCc2c1n(C)c1ccccc21 39101691 ZEHDZJOQKREMMF-HNNXBMFYSA-N 213.324 3.792 0 30 BHAC CC1(C)CCc2cc(Br)ccc21 118348231 CJAMZOXRDGUJBU-UHFFFAOYSA-N 225.129 3.673 0 30 BHAC CCOC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C 5856385 ZHWLEUGSDGROJS-GHMZBOCLSA-N 228.332 3.764 0 30 BHAC C[C@@]1(c2ccc(F)cc2)CC1(Cl)Cl 90373549 ZATYZDDQMIUDIB-VIFPVBQESA-N 219.086 3.661 0 30 BHAC CC(C)(C)[C@H]1CCC[C@@](N)(C(F)(F)F)CC1 83438801 JQLDMVFQXHBNML-ONGXEEELSA-N 237.309 3.873 0 30 BHAC in-vitro CCCN(CCC)CCc1ccc2cc[nH]c2c1 5832876 TYZLFKJNZSZXST-UHFFFAOYSA-N 244.382 3.832 0 30 BHAC C[C@H]1CN[C@@H](c2ccc(C(C)(C)C)cc2)C1 3704983 IRDKESLXCDHQMP-BXUZGUMPSA-N 217.356 3.655 0 30 BHAC O=C1CSc2c1ccc1cccc(Cl)c21 201195564 OUNPATOKDNNIEL-UHFFFAOYSA-N 234.707 3.782 0 30 BHAC C[C@@H](O)c1ccc(Cl)c(Cl)c1Cl 12506347 YNNJNUFAFGNMQI-SCSAIBSYSA-N 225.502 3.700 0 30 BHAC CC[C@H](C)C(=O)[C@@H](C)C(=O)[C@@H](C)CC=C(C)C 31374192 BZBFBQMTXDLSPW-RWMBFGLXSA-N 238.371 3.799 0 30 BHAC Cc1ccc2cc(-c3ccccc3)c(=O)[nH]c2c1 32099767 JECFODJNTBJWCD-UHFFFAOYSA-N 235.286 3.504 0 30 BHAC CCCCCC[C@H]1C(=O)CC[C@H]1CC(C)=O 33637119 GKRBJMBHXBOAAL-QWHCGFSZSA-N 224.344 3.531 0 30 BHAC CC(C)c1cnc(Cl)c(Br)c1 201739887 ZEKVQBJEFRBUPM-UHFFFAOYSA-N 234.524 3.621 0 30 BHAC Cc1cccc(-c2ccccc2[C@H](C)O)c1 381500177 COQCCMOHEOMBPH-LBPRGKRZSA-N 212.292 3.715 0 30 BHAC Cc1ccccc1NC(=S)N1CCCC[C@@H]1C 93882 QMSHLCXQWYRESW-LBPRGKRZSA-N 248.395 3.566 0 30 BHAC OCCCC(c1ccccc1)c1ccccc1 6095893 VXHWNYWSQHXOLC-UHFFFAOYSA-N 226.319 3.591 0 30 BHAC N[C@@H](c1cccc(C(F)(F)F)c1)C1CCC1 19968769 QCRHNPDAGIZQGD-LLVKDONJSA-N 229.245 3.505 0 30 BHAC CC1=C[C@H]([C@@]2(C)OC[C@@H](C)O2)CC(C)(C)C1 38636997 XODOBODQNVUHDA-DYEKYZERSA-N 224.344 3.520 0 30 BHAC [CH2-]c1sc2c3ccccc3ccc2[n+]1CC 39102736 NXYSFGNJESMUTA-UHFFFAOYSA-N 227.332 3.544 0 30 BHAC CCCCC[C@@H](CC)COC(=O)C(C)C 33637324 WTUQRNIKYKFKCP-GFCCVEGCSA-N 214.349 3.792 0 30 BHAC Clc1cccc(CCCc2ccccn2)c1 5162953 WSYVPKXDXOEICV-UHFFFAOYSA-N 231.726 3.910 0 30 BHAC Clc1cccc2sc(NCC3CC3)nc12 15042958 AKOCQBBAUBWLPU-UHFFFAOYSA-N 238.743 3.772 0 30 BHAC CC1=CC[C@H](/C=C/C(C)(C)[C@@H](C)O)C1(C)C 34849906 QZFSNJAQFWEXEA-WGVUZWOWSA-N 222.372 3.942 0 30 BHAC Cc1c(-c2ccccc2)oc2ccccc2c1=O 161031 LPACBRAWRCXZGB-UHFFFAOYSA-N 236.270 3.768 0 30 BHAC CCCCC[C@@H](Cc1ccccc1)OC(=O)O 117267868 GTBYQNFSHGZHKH-ZDUSSCGKSA-N 236.311 3.873 0 30 BHAC Cc1cc(C)c2ccnc(Cl)c2c1C 123717957 FKUMEYAWAWFBHX-UHFFFAOYSA-N 205.688 3.813 0 30 BHAC CC/C=C\CCCCCO[C@H](C)OCC 38647047 WXLNULLOJQRELU-FMFIFOJESA-N 214.349 3.912 0 30 BHAC CC(=O)[C@H]1CCC2=CCCC(C)(C)[C@@H]2C1 5167119 ZMMHDACJCNCHPC-QWHCGFSZSA-N 206.329 3.738 0 30 BHAC N[C@H](c1ccc(Cl)cc1)c1ccccc1F 19421215 BJNLCFXGOREBNI-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC CC/C=C\CCOC(=O)CCCCCC 33842366 KBBLMMCEHYHHIW-VURMDHGXSA-N 212.333 3.856 0 30 BHAC Brc1cccc(-c2cccs2)n1 39042365 GOXHTNUZZXYKHA-UHFFFAOYSA-N 240.125 3.573 0 30 BHAC C1=Nc2c(c3scnc3c3ccccc23)C1 95932756 XIUYRMMTSHJJFD-UHFFFAOYSA-N 224.288 3.708 0 30 BHAC O=C1CCCCC[C@H]1c1ccc(Cl)cc1 60710988 AIQRGTGJOFLFGZ-LBPRGKRZSA-N 222.715 3.957 0 30 BHAC in-vitro C=Cc1ccc(O[C@@H]2C=CCCC2)c(OC)c1 1233570391 PYIJHSAIPFVMIA-CYBMUJFWSA-N 230.307 3.826 0 30 BHAC CCCC(=O)[C@H](C)C(=O)[C@H](C)CC=C(C)C 32165063 CFGSDQZJQUFHTO-NEPJUHHUSA-N 224.344 3.553 0 30 BHAC C[C@@H](C(=O)O)c1cccc(-c2ccccc2)c1 2005358 OQMCVCHIWJWEHF-LLVKDONJSA-N 226.275 3.542 0 30 BHAC Fc1cc(F)c(-c2nc3ccccc3o2)c(F)c1 34507821 IQSSAMRVTBKZIW-UHFFFAOYSA-N 249.191 3.912 0 30 BHAC c1ccc(-c2cccc3ccccc23)nc1 35837043 VLRSADZEDXVUPG-UHFFFAOYSA-N 205.260 3.902 0 30 BHAC CC1(C)CO[C@@]2(C)N(C1)c1ccccc1C2(C)C 96675834 QIUOWMGXUXFXDI-MRXNPFEDSA-N 245.366 3.557 0 30 BHAC c1ccc(-c2cn3c(n2)-c2ccccc2CC3)cc1 5117443 CPBGAKDACNKZIE-UHFFFAOYSA-N 246.313 3.773 0 30 BHAC Cc1c(Cl)cc(Cl)c2c1CCCN2 2242380166 ZQNFZDMOLWFKMI-UHFFFAOYSA-N 216.111 3.660 0 30 BHAC CCOc1c(Cl)cc(C)cc1Cl 5863000 RJPFGDAVUZZKMS-UHFFFAOYSA-N 205.084 3.701 0 30 BHAC CC(C)[C@H]1CCCCC[C@@H]1C(=O)NC(C)(C)C 38615343 XUHIEWKUIPNAQF-OLZOCXBDSA-N 239.403 3.754 0 30 BHAC Clc1ccc(-c2nnc(Cl)s2)cc1 39598726 UVTBFAQZJPMCIT-UHFFFAOYSA-N 231.107 3.512 0 30 BHAC in-vitro C[C@H]1CC[C@]2(C)[C@@]3(C)CC[C@@H](C[C@@H]13)[C@@]2(C)O 267330332 VNCZBUBKLSCKHO-GXYBRJDSSA-N 222.372 3.610 0 30 BHAC CC1CCC(C(N)C2CCC(C)CC2)CC1 82849502 YYUYWBUXVSMCNM-UHFFFAOYSA-N 223.404 3.966 0 30 BHAC CC1(C)[C@H]2CC[C@@H](C2)[C@H]1C[C@@H]1CCCO1 255980247 JAQWRJSKYYUTQT-ZDEQEGDKSA-N 208.345 3.628 0 30 BHAC C[C@@H](C(=O)O)c1ccc2oc3ccccc3c2c1 38614628 SJZYLHAGVNSSLO-SECBINFHSA-N 240.258 3.774 0 30 BHAC C/C=C/C(=O)[C@H]1C[C@H](C(C)C)CC=C1C 38645841 NDIIRIBTDFAWIS-PBJSTTKNSA-N 206.329 3.760 0 30 BHAC COC(OC)[C@H]1C=C2[C@H](CCCC2(C)C)CC1 197720958 LXNAXXHGCHJNEN-VXGBXAGGSA-N 238.371 3.768 0 30 BHAC CC(C)[C@@H]1CC[C@@](C)(CCCO)[C@@H](C)C1 200250820 MTWMWFCFJBOGBM-BFHYXJOUSA-N 212.377 3.857 0 30 BHAC CC[C@@]12CCCC[C@H]1N(C(C)=O)c1ccccc12 33791730 HRRXIJHLUMENRL-CVEARBPZSA-N 243.350 3.644 0 30 BHAC Cc1c(-c2ccc(N)cc2)ccc(N(C)C)c1C 34409494 DZDLNRMSMZQTDC-UHFFFAOYSA-N 240.350 3.619 0 30 BHAC C[C@@H]1CN[C@H](c2cccc(Cl)c2Cl)C1 3705264 DIAGUHURTABACS-XVKPBYJWSA-N 230.138 3.664 0 30 BHAC CC(C)(C)[C@@H]1C(=O)CC[C@@H]2CCCC[C@@H]21 263589306 IEOAELFLBYPYEJ-GVXVVHGQSA-N 208.345 3.818 0 30 BHAC CCOc1cccc2c1NC(C)(C)C[C@@H]2C 39100555 GOJXGQWVJPIGSO-JTQLQIEISA-N 219.328 3.783 0 30 BHAC CC[C@@H]1C(c2ccccc2)=CC[C@H](C(=O)O)[C@H]1C 1556130 CLMFEXDZPBGYQQ-UBHSHLNASA-N 244.334 3.837 0 30 BHAC in-man Cc1ccccc1[C@H](N)c1ccc(Cl)cc1 19804069 TUBGDDJIODQHPY-CQSZACIVSA-N 231.726 3.697 0 30 BHAC Cc1cc2cc(-c3ccccc3)c(=O)[nH]c2cc1C 32099750 OSPXQNCGCAJHNG-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CC[C@@H](N)c1ccc(Cl)c(C(F)(F)F)c1 95660779 CYJAYLQLXUPPJP-SECBINFHSA-N 237.652 3.769 0 30 BHAC C=Cc1ccc(C(=O)OC(C)(C)C)c(C)c1 200371284 WDMUNTHTSWJXRJ-UHFFFAOYSA-N 218.296 3.593 0 30 BHAC O=N[C@H](Cl)c1ccc(Cl)cc1Cl 200785097 UQLARJCLJKYSAO-ZETCQYMHSA-N 224.474 3.997 0 30 BHAC FC(F)(F)c1ccc(-c2cccs2)nc1 109835 ROJZKPKOWHXGLB-UHFFFAOYSA-N 229.226 3.829 0 30 BHAC O=C1[C@@H](C2CCCC2)CC[C@@H]1C1CCCC1 32228712 BGBNGMHHBLRBET-ZIAGYGMSSA-N 220.356 3.962 0 30 BHAC CCCCCC1(C)Oc2ccccc2O1 1641487 PELGNAVQBDNQGI-UHFFFAOYSA-N 206.285 3.754 0 30 BHAC CC1=CC=C[C@]2(C)Cc3occ(C)c3C[C@@H]12 15221466 AUSAHAHDEVYCOC-DZGCQCFKSA-N 214.308 3.825 0 30 BHAC biogenic N[C@H](c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 90225749 UFNZLQSUZBZPGP-JTQLQIEISA-N 249.663 3.769 0 30 BHAC in-vitro CC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 142955 IMBPCIDPUAANCP-UHFFFAOYSA-N 238.645 3.942 0 30 BHAC CCO[C@@H]1C[C@@H](C)Nc2cc(C)c(C)cc21 39100522 BCSKYIWRLXFXRD-BXUZGUMPSA-N 219.328 3.585 0 30 BHAC CCCOC[C@H](C)C(C)[C@@H](C)COCCC 585138916 NYPCTSDKUWTHOF-STQMWFEESA-N 230.392 3.748 0 30 BHAC CCOC(=O)c1oc2cc(C)cc(C)c2c1C 72276 UTGGECNBOIGXDA-UHFFFAOYSA-N 232.279 3.535 0 30 BHAC CCCCC(=O)[C@H](C)Cc1ccccc1 38221092 YPJPZJXXBCPBIV-GFCCVEGCSA-N 204.313 3.625 0 30 BHAC CCCc1nc2cc(C)c(C)cc2nc1C 90509 ONMUPTKSCSFXLD-UHFFFAOYSA-N 214.312 3.508 0 30 BHAC CCCCNC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 33606356 HNQBHFPOOAHYGE-MGPQQGTHSA-N 239.403 3.611 0 30 BHAC Nc1ccc(C(F)(F)F)c(Cl)c1Cl 143836416 MURXNOZLOWVKAQ-UHFFFAOYSA-N 230.016 3.594 0 30 BHAC CCC[C@@H](O)CC[C@H]1CC[C@H]2C[C@H]1C2(C)C 256078839 KHBHMJKIAFOZKG-XJFOESAGSA-N 224.388 4.000 0 30 BHAC CC(C)(C)C1=C[C@@H](C(C)(C)C)O[P@]1(=O)O 32220544 CHXYFZHMPAGDKN-QMMMGPOBSA-N 232.260 3.547 0 30 BHAC Cc1cccc(CC2(C(=O)O)CCCCC2)c1 41259037 GUSVKPMHALMSRT-UHFFFAOYSA-N 232.323 3.573 0 30 BHAC C[C@H]1CC[C@@]2(C)[C@@](C)(O)[C@H]3CC[C@@]2(C)[C@H]1C3 267330337 VNCZBUBKLSCKHO-UQGHGMQMSA-N 222.372 3.610 0 30 BHAC CCC1CCC(C(C)(C)C[C@H](C)O)CC1 5819537 ZFKUKDNUHCDBFK-HIFPTAJRSA-N 212.377 4.000 0 30 BHAC CC[C@@H]1CC=C[C@H](C)[C@@]12CCCCC2=O 39101102 RZVAIFDYXDLJKW-SCRDCRAPSA-N 206.329 3.738 0 30 BHAC CCC(=O)[C@H]1CCC(C)(C)c2ccccc21 5818713 GNONYQJSCSRZOC-LBPRGKRZSA-N 216.324 3.821 0 30 BHAC FC(F)(F)c1csc(Br)c1 307322370 YWTIQEVYLVLDKQ-UHFFFAOYSA-N 231.036 3.529 0 30 BHAC CC(=O)/C=C1\SSC=C1c1ccccc1 5382954 BDOXMIIOJFFMHA-GHXNOFRVSA-N 234.345 3.895 0 30 BHAC CC[C@H](O)[C@H](C)/C=C/[C@H]1CC=C(C)C1(C)C 256091338 VMTWNGOLSSRRNR-KGXPNFJASA-N 222.372 3.942 0 30 BHAC CC(C)(CF)c1cccc(Br)c1 258089211 RXZIWAQNXYKEIG-UHFFFAOYSA-N 231.108 3.696 0 30 BHAC CCC1CCC(C(C)(C)C[C@@H](C)O)CC1 5819536 ZFKUKDNUHCDBFK-PNESKVBLSA-N 212.377 4.000 0 30 BHAC CN(C)[C@H]1C[C@@H](c2ccccc2)c2ccccc21 2037189 GAVBHVRHVQMWEI-IRXDYDNUSA-N 237.346 3.825 0 30 BHAC in-man CC(C)(C)CC(=O)Nc1nccc2ccccc12 32188595 GFCLWMDENFGZNM-UHFFFAOYSA-N 242.322 3.610 0 30 BHAC C[C@H]1CCC[C@H](C(=N)c2ccccc2)C1 39104981 SBEORQUVZNOGEA-AAEUAGOBSA-N 201.313 3.881 0 30 BHAC CCC(=O)O[C@H](C)[C@@H](C)CCC=C(C)C 5768369 PVOXDQPDUIZDLB-NWDGAFQWSA-N 212.333 3.711 0 30 BHAC CC(C)(C)[C@@H]1C(=O)CC[C@H]2CCCC[C@H]21 96328531 IEOAELFLBYPYEJ-WZRBSPASSA-N 208.345 3.818 0 30 BHAC C[C@H]1[C@@H](C(=O)C(C)(C)C)C[C@H]2C[C@H]1C2(C)C 2265328753 SZKFPONEWNZHQL-FIQHERPVSA-N 222.372 3.920 0 30 BHAC Cc1oc(-c2ccccc2)cc1-c1cc[nH]n1 113395 HMAPMFCUJRLZBL-UHFFFAOYSA-N 224.263 3.645 0 30 BHAC CC(C)[C@H](O)c1cc(Cl)cc(Cl)c1 75853480 YYSUKKXLINORJZ-JTQLQIEISA-N 219.111 3.683 0 30 BHAC in-vitro CC12CC3(C)CC(C)(C1)CC(CCO)(C2)C3 4321841 YCXBVTYNWNTZJX-UHFFFAOYSA-N 222.372 3.756 0 30 BHAC CCC/C=C/CC/C(C)=C\C(=O)OCC 195798970 GJGNNRLBJVBMEH-MDFXNHGISA-N 210.317 3.632 0 30 BHAC Cc1cc([C@@H](C)c2ccccc2)ccc1O 33506424 JNDJWNJPQORYBX-LBPRGKRZSA-N 212.292 3.852 0 30 BHAC CC(C)C(=O)OC(C)(C)[C@H]1C=C[C@H](C)CC1 38647416 URCBVDFQDTZIBF-RYUDHWBXSA-N 224.344 3.567 0 30 BHAC FC(F)(F)CNc1ccc(C(F)(F)F)cc1 20046235 VQCQCATYEGLYLY-UHFFFAOYSA-N 243.150 3.680 0 30 BHAC in-vitro Cc1nn(C)c(Cl)c1C=Cc1ccccc1 2265237901 NMTXSLOZNIIRCP-UHFFFAOYSA-N 232.714 3.552 0 30 BHAC N[C@H](c1ccccc1Cl)C1CCCCC1 38078510 FWRNUXHNMGIFRA-ZDUSSCGKSA-N 223.747 3.920 0 30 BHAC C/C=C/C[C@H](C)[C@@H](C)CCOC(=O)C(C)C 38646958 ZJHFTQIXQYXSCQ-XKZLPGLHSA-N 226.360 3.814 0 30 BHAC Cc1cccc(/C=C\c2ccccc2)c1N 39105762 LGRJDNXJPSWYDF-KHPPLWFESA-N 209.292 3.748 0 30 BHAC CC1(C)[C@H]2CC[C@@]1(C)[C@@](O)(c1ccccc1)C2 108794564 GJOSGKNJWBGNSY-IMJJTQAJSA-N 230.351 3.720 0 30 BHAC Cc1c(-c2ccccc2)ccnc1Br 149070186 WRVPRUVUCODQER-UHFFFAOYSA-N 248.123 3.820 0 30 BHAC NCCc1cccc(-c2cccc(Cl)c2)c1 33427435 NLWLHXLUNWDZAW-UHFFFAOYSA-N 231.726 3.508 0 30 BHAC CCCCC[C@H]1CC[C@@H](OC(=O)CC)C1 33608015 BWSWHVCPJCKMRH-NWDGAFQWSA-N 212.333 3.689 0 30 BHAC Clc1nsc2c(Br)cccc12 725254122 KBIXZXYTJAZDNC-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC Cc1ccc2ccc(C(F)(F)F)nc2c1 5740528 PHLJKUAHHBRYOG-UHFFFAOYSA-N 211.186 3.562 0 30 BHAC Nc1ccccc1Nc1ccccc1Cl 26514594 PLURDDHPOJPXFG-UHFFFAOYSA-N 218.687 3.666 0 30 BHAC CC1(C)OC(=O)Nc2c(Cl)cc(Cl)cc21 2016191 MTQBQKRLIDTQKB-UHFFFAOYSA-N 246.093 3.791 0 30 BHAC Cc1cc(-c2ccc(Cl)cc2)oc1C(=O)O 118219419 WFPGJIXOYPJYAA-UHFFFAOYSA-N 236.654 3.607 0 30 BHAC Clc1ccccc1C#Cc1ccccc1 2023705 IUGPZGPRLHJZAW-UHFFFAOYSA-N 212.679 3.740 0 30 BHAC CCN(CC)C(=O)Oc1ccc(C(C)(C)C)cc1 3628618 WUOYUUHGJZHLCZ-UHFFFAOYSA-N 249.354 3.825 0 30 BHAC C=CCCC(=O)C1=CC(C)(C)C[C@@H](C)C1 6037333 PLNUVHGSLMJVPB-NSHDSACASA-N 206.329 3.904 0 30 BHAC CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1c1ccccc12 44139440 IHCQOSBQHZXJBE-BETUJISGSA-N 245.322 3.813 0 30 BHAC C[C@H](O)c1ccc(Cl)c(Cl)c1Cl 12506346 YNNJNUFAFGNMQI-BYPYZUCNSA-N 225.502 3.700 0 30 BHAC C[C@@H]1OC2(CCC(C(C)(C)C)CC2)O[C@H]1C 34064688 RTRJMEYMKAXBNK-QWRGUYRKSA-N 226.360 3.743 0 30 BHAC Brc1ccc(-c2ccco2)s1 82321089 OWDOEZLUNHAOTN-UHFFFAOYSA-N 229.098 3.771 0 30 BHAC COC(OC)C1=C2[C@H](CCC1)CCCC2(C)C 197721041 VEQPLVVEOZLAKG-LLVKDONJSA-N 238.371 3.912 0 30 BHAC C[C@@H]1CC[C@H](Sc2ccccc2)C(=O)C1 65743378 WVQHIPYOBZAUKX-MFKMUULPSA-N 220.337 3.536 0 30 BHAC in-vitro CC1(C)CCc2cc(O)c3ccccc3c2O1 85995699 NLGGHLCYGVGWMW-UHFFFAOYSA-N 228.291 3.649 0 30 BHAC C[C@@H]1CN[C@H](c2ccc(C(C)(C)C)cc2)C1 3704980 IRDKESLXCDHQMP-FZMZJTMJSA-N 217.356 3.655 0 30 BHAC Fc1cccc2cc(Cl)nc(Cl)c12 536955162 OEJFEZQYVZUSEC-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC CCCC[C@H]1S[C@H]2C=CCN2[C@@H](C)S1 96347534 AESHUOKRZREIGN-OUAUKWLOSA-N 229.414 3.527 0 30 BHAC Fc1ccc(Oc2ccccc2F)cc1 138779534 WXTSFIXCXNFFKC-UHFFFAOYSA-N 206.191 3.757 0 30 BHAC C1=C\[C@H]2COC[C@H]2CCCCCCCC/1 31350908 QQPBNXSJUXIDLT-MHVKHXTKSA-N 208.345 3.940 0 30 BHAC CC1=CC[C@@H](/C=C/C(C)(C)[C@@H](C)O)C1(C)C 34849907 QZFSNJAQFWEXEA-GBYBRZQVSA-N 222.372 3.942 0 30 BHAC O=C1CCC[C@@H]1Sc1nc2ccccc2s1 35183502 UIYBHHYWVMULTM-NSHDSACASA-N 249.360 3.510 0 30 BHAC C[C@H](N)c1ccc(Cl)c2ccccc12 71453833 XQOJNXMFDXTZML-QMMMGPOBSA-N 205.688 3.513 0 30 BHAC c1ccc(C[C@@H]2CCN[C@H]2c2ccccc2)cc1 3732525 AAHAZKSZTLKSOV-IRXDYDNUSA-N 237.346 3.580 0 30 BHAC CCc1ccc(-c2cnc3[nH]ccc3c2)cc1 45806364 KGUUPFCQXWNMAK-UHFFFAOYSA-N 222.291 3.792 0 30 BHAC C[C@@H](c1cccc(Br)c1)C(F)F 390822199 RTHVNXABEVQJDS-LURJTMIESA-N 235.071 3.818 0 30 BHAC Cc1ccc(C)c2c(Br)ccnc12 32099847 OCJWXTVLBZUKJA-UHFFFAOYSA-N 236.112 3.614 0 30 BHAC Cc1ccc(-c2cc(C)c(C(=O)O)s2)cc1 115051660 QXPPXGFTRRTFFS-UHFFFAOYSA-N 232.304 3.730 0 30 BHAC CN[C@H](C)CC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265291692 MNZHGDDKHUBCII-QMIVOQANSA-N 221.388 3.591 0 30 BHAC CC[C@@H]1NCCc2c(Cl)cc(Cl)cc21 52095426 KUWKEOHHGSOBMB-NSHDSACASA-N 230.138 3.590 0 30 BHAC Fc1cc(OC2CCC2)ccc1Br 146309783 VAPJUDJWHRAECT-UHFFFAOYSA-N 245.091 3.520 0 30 BHAC CCCC1=CN2C[C@H](c3ccccc3)N=C2S1 5819832 LHHLJNRWPSNBRY-CYBMUJFWSA-N 244.363 3.788 0 30 BHAC CCCCCC/C(C=O)=C\c1ccco1 31351746 QKPFFKNZHHNNSQ-ZRDIBKRKSA-N 206.285 3.832 0 30 BHAC CC1=CCCC(C)(C)[C@H]1c1cc(C)no1 33506447 UEBXVANRKDLJNF-GFCCVEGCSA-N 205.301 3.833 0 30 BHAC CCOC(C[C@H](C)CC(C)(C)C)OCC 33609481 SXOLJHFGARCGQT-NSHDSACASA-N 216.365 3.848 0 30 BHAC CC1=CC[C@H]([C@H](C)C[C@@H]2CCCO2)CC1 33637713 ODEPOTOWUZWOLA-RDBSUJKOSA-N 208.345 3.938 0 30 BHAC CC[C@@H](C)CC(=O)c1ccc2c(c1)C(C)(C)CO2 228520571 BGXZQWRAFYQMHS-LLVKDONJSA-N 246.350 3.976 0 30 BHAC CCCC[C@H](C)[C@@H]1OC[C@@H](c2ccccc2)O1 238790737 BINOLRXOEXUHNT-AEGPPILISA-N 234.339 3.927 0 30 BHAC CC(C)c1ccc(C(C)(C)C[C@@H](C)O)cc1 38645981 FBICAHFVMKPFJF-GFCCVEGCSA-N 220.356 3.859 0 30 BHAC Clc1cc(Cl)cc(NC2CC2)c1 82710814 JSTKKHMYMZDSOJ-UHFFFAOYSA-N 202.084 3.568 0 30 BHAC COc1cc2c(cc1C(C)=O)C(C)(C)CC2(C)C 33610793 OLJJZAHQTNUMHU-UHFFFAOYSA-N 246.350 3.857 0 30 BHAC CC[C@H](O)[C@H](C)[C@@H](C)[C@H](C)C(C)(C)C 256081495 QIKQWLYMJZQXFA-WYUUTHIRSA-N 200.366 3.712 0 30 BHAC CC1=C[C@H](OC=O)C[C@H](C)[C@H]2CC(=C(C)C)C[C@H]12 6066596 DMDRCZJUQQXMNF-ARLBYUKCSA-N 248.366 3.877 0 30 BHAC C[C@@H]1CC(C)(C)[C@H](O)[C@@]2(C)[C@@H]1[C@H]1CCCC[C@H]12 267327608 MXCYLKRANYTTLV-STTCQZRRSA-N 236.399 3.856 0 30 BHAC C[C@@H]1CC[C@]2(C)[C@@]3(C)CC[C@@H](C[C@@H]13)[C@@]2(C)O 267330335 VNCZBUBKLSCKHO-MNQBEEPXSA-N 222.372 3.610 0 30 BHAC CCO[C@H]1C[C@H](C)Nc2cc(C)c(C)cc21 39100521 BCSKYIWRLXFXRD-FZMZJTMJSA-N 219.328 3.585 0 30 BHAC COc1cc(C)c(/C=C/C(C)=C/CO)c(C)c1C 22062401 PAESCFRMRPPDGE-HRCSPUOPSA-N 246.350 3.572 0 30 BHAC in-vitro CC(C)[C@@H]1C=CC2=CC(=O)C[C@@H](C)[C@@]2(C)C1 38171742 JTDZJRBVWBCEDX-LALPHHSUSA-N 218.340 3.760 0 30 BHAC C1=C(c2ccccc2)COc2ccccc21 3588270 CNNBJLXLTIKXGJ-UHFFFAOYSA-N 208.260 3.620 0 30 BHAC CCCOCCCCCCCCCCO 5835714 IJXBLOJMKJMYGR-UHFFFAOYSA-N 216.365 3.526 0 30 BHAC O=Cc1ccc2cccc3ssc1c23 71973303 AHEPGODLRHCTGV-UHFFFAOYSA-N 218.302 3.929 0 30 BHAC O=C1CCc2cc(C3CCCCC3)ccc21 196297084 BBJUVHSGARWBMB-UHFFFAOYSA-N 214.308 3.863 0 30 BHAC Clc1ccc(C=Cc2ncc[nH]2)c(Cl)c1 2265233861 FETOXIKBUBLDHT-UHFFFAOYSA-N 239.105 3.887 0 30 BHAC CC1=C[C@H](OC=O)C[C@H](C)[C@@H]2CC(=C(C)C)C[C@@H]12 31362360 DMDRCZJUQQXMNF-TUUVXOQKSA-N 248.366 3.877 0 30 BHAC C1=NN(c2ccccc2)SC2=C1CCCC2 32234162 CCISSUGCYYYLST-UHFFFAOYSA-N 230.336 3.969 0 30 BHAC C1=CC[C@]23Cc4ccccc4OC2=CC=CC3=C1 96327903 LRZIDTUGGDPGED-QGZVFWFLSA-N 234.298 3.948 0 30 BHAC O=C1CCC/C=C/C[C@H](c2ccccc2)C1 536558958 GWUHWEDFQCOCPK-ZJHLSUJBSA-N 214.308 3.860 0 30 BHAC COc1cc(Cl)cc2c(Cl)cc(C)nc12 36075652 JKHRZSLTZREVQK-UHFFFAOYSA-N 242.105 3.859 0 30 BHAC c1csc2sccsc=2s1 2585416 KCSQYWMGBADUMG-UHFFFAOYSA-N 204.366 3.782 0 30 BHAC CC[C@@H]1CC=C[C@@H](C)[C@@]12CCCCC2=O 39101104 RZVAIFDYXDLJKW-BZPMIXESSA-N 206.329 3.738 0 30 BHAC O=Cc1cccc(Sc2ccccc2)c1 116843107 MYSAHWZPLQBZMP-UHFFFAOYSA-N 214.289 3.650 0 30 BHAC Cc1nnc(Nc2cccc(Cl)c2C)s1 72565 IBNPUYABUHBCNL-UHFFFAOYSA-N 239.731 3.552 0 30 BHAC O=C(CSC1=NCCCCC1)c1ccccc1 4365358 WVJFGHCOGYVAJD-UHFFFAOYSA-N 247.363 3.575 0 30 BHAC Cc1cccc(-c2cccc(C=O)c2)c1C 53327842 FQDGVGAPOMGLEK-UHFFFAOYSA-N 210.276 3.783 0 30 BHAC CCCCCCO[C@@H]1C=C(C)[C@@H](O)C(C)=C1C 96327835 BFFGFEKHLGNSHJ-HUUCEWRRSA-N 238.371 3.609 0 30 BHAC C[C@H](c1c[nH]cn1)c1cccc2ccccc12 5115882 DZSQSLQSMKNVBV-NSHDSACASA-N 222.291 3.715 0 30 BHAC in-vivo CC1=C(c2cccnc2)CCc2ccccc21 13684515 WBEMJRFRGOAAJI-UHFFFAOYSA-N 221.303 3.959 0 30 BHAC in-vivo Fc1cc(-c2ccno2)c(Cl)cc1Cl 34110443 FJECNZWCPBGFPM-UHFFFAOYSA-N 232.041 3.788 0 30 BHAC CC1(C)[C@@H]2C[C@@H]1CC=C2C[C@@H]1CCCC1=O 111894411 YMEBHFZQLASTNM-RWMBFGLXSA-N 218.340 3.738 0 30 BHAC C=C(NCc1ccco1)c1ccc(Cl)cc1 100238273 HVXZPKDDEPMPRE-UHFFFAOYSA-N 233.698 3.694 0 30 BHAC CCC[C@@H](c1ccc(OC)cc1)N1CCCC1 33868496 OGDQQIOZHSSBOV-HNNXBMFYSA-N 233.355 3.632 0 30 BHAC CSc1nc2c(C)c(C)c(C)c(C)c2[nH]1 138574 RLNFRAVQESWIKF-UHFFFAOYSA-N 220.341 3.518 0 30 BHAC CCC(=O)/C=C/[C@H]1[C@@H](C)CC(C)=C[C@@H]1C 33953523 FDKVIOKCJHJJNX-MTEMLKJLSA-N 206.329 3.760 0 30 BHAC Cc1ccc(C)c2c1c1ccccc1n2C 3134039 RHNKXMFRUHICPK-UHFFFAOYSA-N 209.292 3.948 0 30 BHAC CC(C)CC(C)(CC(C)C)C(=O)N1CCCC1 33637804 LMXPSAJVSIPGBP-UHFFFAOYSA-N 239.403 3.707 0 30 BHAC c1ccc2c(c1)N[C@@H]1CCCCCC[C@@H]21 196337130 SXFDNTFNFPKCDK-WCQYABFASA-N 201.313 3.919 0 30 BHAC c1ccc(SNSc2ccccc2)cc1 1563334 ZIWJEZZPGKCFKB-UHFFFAOYSA-N 233.361 3.991 0 30 BHAC Cc1cc(C)c(NC(=O)OC(C)(C)C)c(C)c1 7610491 PEGKAUOAYVQXMP-UHFFFAOYSA-N 235.327 3.959 0 30 BHAC CCCCN[C@H](CCCC)C(=O)c1ccccc1 2265385230 UCYMCSGVJDYDIO-OAHLLOKOSA-N 247.382 3.818 0 30 BHAC COc1ccc(C(=O)Sc2ccccc2)cc1 84926 HLPIUBYKAZDTHR-UHFFFAOYSA-N 244.315 3.628 0 30 BHAC CC1=C2C/C=C(/C)CC/C=C(/C)C[C@H]2OC1=O 15255776 SLGKCOCDZZQQLY-DXNXGREHSA-N 232.323 3.695 0 30 BHAC CSC1Sc2ccccc2S1 2507552 VDSKGWPFPTXXAK-UHFFFAOYSA-N 200.353 3.531 0 30 BHAC FC(F)(F)N(c1ccccc1)C(F)(F)F 5162378 JBGNFLUETJDDBA-UHFFFAOYSA-N 229.123 3.533 0 30 BHAC CC1(C)C[C@H]2[C@@H](CCCC2(C)C)CC1=O 5762248 DGPIAHAFWKJURE-QWRGUYRKSA-N 208.345 3.818 0 30 BHAC CCCCC[C@@H](CC(OCC)OCC)OCC 5820848 QDAWTKVMQPNMNZ-ZDUSSCGKSA-N 246.391 3.761 0 30 BHAC O=C(CC1CC1)c1cccc(C(F)(F)F)c1 82999644 QNNFNSLCRJUYTF-UHFFFAOYSA-N 228.213 3.688 0 30 BHAC Clc1cc(Cl)c(Br)s1 134722792 ZGSBEZDVYAEATI-UHFFFAOYSA-N 231.929 3.817 0 30 BHAC Fc1cc(-c2ccc[nH]2)cc(F)c1Cl 254286839 FKLZTEDWDSMMMO-UHFFFAOYSA-N 213.614 3.613 0 30 BHAC COC(OC)[C@H]1CC=C2[C@H](CCCC2(C)C)C1 197721004 NGYZYRXYCMYEAN-NEPJUHHUSA-N 238.371 3.768 0 30 BHAC Oc1ccccc1Oc1nc2ccccc2s1 33605782 MZODOBBOQXPSNU-UHFFFAOYSA-N 243.287 3.794 0 30 BHAC COc1ccc2cc(C(C)C)ccc2c1 5761661 AAKRTZRMVMTCPV-UHFFFAOYSA-N 200.281 3.972 0 30 BHAC CCCCCCC(=O)[C@@H](O)CCCCCC 5512309 PQESRTWBQJRGON-ZDUSSCGKSA-N 228.376 3.857 0 30 BHAC CC(C)[C@@H]1CC[C@@H](C)C2=C1C[C@@H](C)C2=O 33637741 LLSSPTISLIDNTK-MXWKQRLJSA-N 206.329 3.594 0 30 BHAC C[C@@H](C/C=C1/[C@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)O 141917921 KGFHMTBDEFERCZ-KQESMWOWSA-N 222.372 3.776 0 30 BHAC CC[C@H](C)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 251666750 CEVCMCWHMHJEQS-OZTPJHRESA-N 238.371 3.791 0 30 BHAC endogenous,in-man Fc1cc(Cl)c2nc(Cl)ccc2c1 70054996 JPAVBPLAMYQBHF-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC in-vitro Clc1nccc2cc(Br)sc12 71482455 QLRUEOBCJUJGNQ-UHFFFAOYSA-N 248.532 3.712 0 30 BHAC CCCC[C@@H](CC)COC(=O)C1CCCC1 38648113 PISFVCYDRLJBQS-GFCCVEGCSA-N 226.360 3.936 0 30 BHAC C[C@@H](N)c1ccc(-c2ccccc2F)cc1 52887735 SZXXFEZHBMOHNO-SNVBAGLBSA-N 215.271 3.512 0 30 BHAC Cc1ccc(-c2cccc(F)c2F)cc1 95931414 JKKQXZVLZKWDLB-UHFFFAOYSA-N 204.219 3.940 0 30 BHAC N#Cc1ccc(Cc2ccc(Cl)cc2)cc1 215259508 YIUHVWXCGFHTQE-UHFFFAOYSA-N 227.694 3.802 0 30 BHAC CC(=O)OC/C(C)=C/C[C@H]1CC=C(C)C1(C)C 38648117 NYOLTLWONQGFNE-MUAYPFOZSA-N 236.355 3.878 0 30 BHAC Cc1c(C(=O)OCl)cccc1-c1ccccc1 604934826 QANGQYFDTJNMMG-UHFFFAOYSA-N 246.693 3.973 0 30 BHAC N[C@@H](c1ccccc1)c1cc(Cl)ccc1F 19421338 FDDHFCXQMVCQBN-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC C/C=C/C[C@H](C)[C@H](C)CCOC(=O)C(C)C 135982659 ZJHFTQIXQYXSCQ-VFZNBBLXSA-N 226.360 3.814 0 30 BHAC CC[C@H](C)C(=O)[C@H](C)C(=O)[C@H](C)CC=C(C)C 256114767 BZBFBQMTXDLSPW-XQQFMLRXSA-N 238.371 3.799 0 30 BHAC Clc1ncc(Cl)c(Oc2ccccc2)n1 86621729 UPTRFEZXEXCWTM-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC CC(=O)OCCC[C@]1(C)CCCCC1(C)C 142204059 VATYRIIGWJEFFB-AWEZNQCLSA-N 226.360 3.936 0 30 BHAC O=Cc1c[nH]c2cc(-c3ccccc3)ccc12 147499427 ZGUVWRGGPVNMEK-UHFFFAOYSA-N 221.259 3.647 0 30 BHAC Clc1ccccc1[C@@H]1Nc2ccccc2O1 144646 OEQBGMOXKIFEMK-CYBMUJFWSA-N 231.682 3.843 0 30 BHAC CCCCCC[C@@H]1C(=O)CC[C@H]1CC(C)=O 33637121 GKRBJMBHXBOAAL-STQMWFEESA-N 224.344 3.531 0 30 BHAC O=C(c1cccnc1)c1csc2ccccc12 36944945 RZWKYRKNEPYDED-UHFFFAOYSA-N 239.299 3.527 0 30 BHAC in-vitro Clc1ccccc1CNOCc1ccccc1 75079994 JRSAEGOTHOHXJT-UHFFFAOYSA-N 247.725 3.561 0 30 BHAC c1ccc([C@H]2NCC23CCCCCC3)cc1 309302322 YNDSWWXTBFXWGJ-CQSZACIVSA-N 215.340 3.672 0 30 BHAC CC(C)CCC[C@H](C)C[C@H]1CCC(=O)O1 33637140 BTTSJYDTMZIVIN-NWDGAFQWSA-N 212.333 3.545 0 30 BHAC CC1=C(CO)C[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C 111904533 WYLDHPFSVIQOFQ-YDEYXMKJSA-N 234.383 3.778 0 30 BHAC CC(=O)[C@@H]1CC=C2[C@@H](C1)[C@@H](C)CC2(C)C 38171491 WXBXKFWYTYPIGQ-WCQGTBRESA-N 206.329 3.594 0 30 BHAC Cc1ccc2oc(-c3cccs3)nc2c1 104001 ACFQJCVPMKDAQE-UHFFFAOYSA-N 215.277 3.865 0 30 BHAC C(=C1\CCCC[C@@H]1N1CCC1)\c1ccccc1 2017729 DOWWDQZIFWLREB-MDJJKAFGSA-N 227.351 3.718 0 30 BHAC in-man CC(=O)OCC[C@@H]1CCC[C@H]2CCCC[C@@H]12 238790318 LPBNUZWICDSCNG-HZSPNIEDSA-N 224.344 3.546 0 30 BHAC N[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 60713991 OBOYFJCCZPJIHL-GZMMTYOYSA-N 230.138 3.588 0 30 BHAC in-vitro CC[C@@H]1CCC[C@H](C)[C@]12CCCC[C@@H]2O 299803524 WCWLAHZMVRUOCS-RFQIPJPRSA-N 210.361 3.754 0 30 BHAC CC/C=C(\C)Cc1ccc(C(C)=O)cc1 3604078 JYKPODDVWQNCRG-VZUCSPMQSA-N 202.297 3.788 0 30 BHAC C(=C(c1ccccc1)c1ccccc1)N1CCC1 49942671 JBNLMQVUCWEKIW-UHFFFAOYSA-N 235.330 3.782 0 30 BHAC Oc1cccc(Cl)c1-c1ccccc1 1998602 KPFPEXKMIDAQNO-UHFFFAOYSA-N 204.656 3.713 0 30 BHAC CCOCCc1ccccc1-c1ccccc1 33636939 HUCFUMWLYMWWHX-UHFFFAOYSA-N 226.319 3.933 0 30 BHAC CC(C)[C@H]1CCCCC[C@H]1C(=O)NC(C)(C)C 38615347 XUHIEWKUIPNAQF-CHWSQXEVSA-N 239.403 3.754 0 30 BHAC CCOC(=O)Cc1ccc(C2CCCCC2)cc1 199912040 CJSMRVHLBFFKMK-UHFFFAOYSA-N 246.350 3.840 0 30 BHAC CC(=O)[C@H](C)/C=C/[C@H]1CC=C(C)C1(C)C 5767075 WPDAGRUACGXJJP-CBEDBXNCSA-N 206.329 3.760 0 30 BHAC Cc1cc([C@H](C)c2ccccc2)ccc1O 33506425 JNDJWNJPQORYBX-GFCCVEGCSA-N 212.292 3.852 0 30 BHAC O=C(O)c1oc2ccccc2c1-c1ccccc1 39647197 CGVOSCKZFZRKIP-UHFFFAOYSA-N 238.242 3.798 0 30 BHAC FC(F)(F)c1ccsc1Br 15442246 ABIYJMLQPVCHBO-UHFFFAOYSA-N 231.036 3.529 0 30 BHAC Br/C=C/C=C/c1ccccc1 83252740 RHFAWXPHDBNIKS-KBXRYBNXSA-N 209.086 3.608 0 30 BHAC CCCCC[C@@H]1CC[C@H](OC(=O)CC)C1 33608016 BWSWHVCPJCKMRH-NEPJUHHUSA-N 212.333 3.689 0 30 BHAC CC(C)(C)[C@H](O)c1ccc(C(F)(F)F)cc1 34371249 CEARQOWSYUBEOP-SNVBAGLBSA-N 232.245 3.785 0 30 BHAC in-vitro CN(C)[C@@H]1C[C@@H](c2ccccc2)c2ccccc21 5689252 GAVBHVRHVQMWEI-DLBZAZTESA-N 237.346 3.825 0 30 BHAC in-man COC(=O)CCCCCCCCC1CC1 70455434 BWTASFYKDVYYKM-UHFFFAOYSA-N 212.333 3.690 0 30 BHAC biogenic,in-vitro CC(C)=C1CC[C@H](C)C2=C(C1)[C@H](C)[C@H]1O[C@H]21 299754772 PQGBDQWGLRLELN-NBLIUIFLSA-N 218.340 3.857 0 30 BHAC C[C@H]1CN[C@@H](c2c(Cl)cccc2Cl)C1 3705183 MQFOXRPPOLGZNZ-GMSGAONNSA-N 230.138 3.664 0 30 BHAC C[C@@H]1/C=C\C[C@H](C)[C@@H]2O[C@H]2C[C@H](C)/C=C\C1 263589739 QPNXWGRYYRSVET-ZBCLVVJKSA-N 220.356 3.958 0 30 BHAC CC[C@H](C)c1ccc(-c2csc(NN)n2)cc1 36171694 YKRAKYNZXOGJEJ-VIFPVBQESA-N 247.367 3.609 0 30 BHAC Cc1c(N)cccc1O[C@@H](C)c1ccccc1 70988309 UFVPJELDXUYHNC-LBPRGKRZSA-N 227.307 3.717 0 30 BHAC C[Si](C)(C)C1=C([Si](C)(C)C)CC=C1 196764308 HQLHTFLIBOBBPQ-UHFFFAOYSA-N 210.469 3.998 0 30 BHAC COc1ccc(Cl)c2nc(C)cc(Cl)c12 36075656 ADYQOPXQIXGZBF-UHFFFAOYSA-N 242.105 3.859 0 30 BHAC in-vitro N[C@H](c1ccccc1)c1ccc(Cl)c(F)c1 236325159 SHENVDCTMLHCTH-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC Brc1ccc(NC2CCCC2)cc1 19922978 GSVCWCORWASQCM-UHFFFAOYSA-N 240.144 3.804 0 30 BHAC OC1[C@H](C2CCCC2)CC[C@H]1C1CCCC1 39319748 MJPCOTFVFDYATP-KBPBESRZSA-N 222.372 3.754 0 30 BHAC CC(=S)OC[C@@H](C)[C@@H]1CC=C(C)CC1 141881957 KBGYYGHPKSSKMW-ZYHUDNBSSA-N 212.358 3.733 0 30 BHAC c1ccc(COc2ccnc3ccccc23)cc1 21993146 FIPKVXNSGRJUMC-UHFFFAOYSA-N 235.286 3.814 0 30 BHAC CCc1cc2cc(C)ccc2nc1Cl 32099710 JDQHOPWCOILCMW-UHFFFAOYSA-N 205.688 3.759 0 30 BHAC CC(C)COC(=O)C[C@H](C)CC(C)(C)C 33605943 FZZAUWKVCPGABZ-NSHDSACASA-N 214.349 3.648 0 30 BHAC CCCc1nc2c(OC)cccc2cc1CC 21996305 RBEVCYVDINBJIB-UHFFFAOYSA-N 229.323 3.758 0 30 BHAC Cc1c(Cl)nc2ccc(F)cc2c1Cl 141855875 TZNYZKHLTMTHBU-UHFFFAOYSA-N 230.069 3.989 0 30 BHAC CC(C)c1cc(C(=O)O)cc(C(F)(F)F)c1 382672827 CXEKUPCEXHYDHV-UHFFFAOYSA-N 232.201 3.527 0 30 BHAC Clc1ccnc2c1ccn2Cc1ccccc1 39258702 XMXQYGXKPXYNAJ-UHFFFAOYSA-N 242.709 3.738 0 30 BHAC CCC[C@H](c1ccc(OC)cc1)N1CCCC1 33868497 OGDQQIOZHSSBOV-OAHLLOKOSA-N 233.355 3.632 0 30 BHAC CCCC[C@H](C)[C@H]1OC[C@H](c2ccccc2)O1 38647955 BINOLRXOEXUHNT-CFVMTHIKSA-N 234.339 3.927 0 30 BHAC CC1=CCCC(C)(C)[C@@H]1C[C@H](C)[C@H](C)O 256081160 AXHHYECTTZUORY-RWMBFGLXSA-N 210.361 3.776 0 30 BHAC CC1=C(CO)C[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C 111904531 WYLDHPFSVIQOFQ-HLRQMNNKSA-N 234.383 3.778 0 30 BHAC CN[C@@]12CC[C@@H](c3ccccc31)c1cccc(C)c12 141730556 RAGFUPRURKRRRO-UGSOOPFHSA-N 249.357 3.697 0 30 BHAC COC(OC)[C@H]1CCC=C2[C@H]1CCCC2(C)C 197721068 LSFRVUWUHQXBHJ-RYUDHWBXSA-N 238.371 3.768 0 30 BHAC CC1(C)[C@H]2CC[C@@]3(C2)[C@H]1CCC(=O)C3(C)C 299754742 NILGFRKAXFZEPN-ZIBATOQPSA-N 220.356 3.818 0 30 BHAC CCC(OCCC(C)C)OCCC(C)C 5460673 MQOHVHXEZYLDJW-UHFFFAOYSA-N 216.365 3.848 0 30 BHAC CCOP(=O)(OCC)C1=C[C@H](C)CCC1 96347089 YYHHCKIOESPEEN-SNVBAGLBSA-N 232.260 3.956 0 30 BHAC CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)O 52126588 KEYSPOFCPBDMSG-IQLKVPPVSA-N 224.344 3.704 0 30 BHAC in-vitro CC(C)=C1CC[C@H](C)C2=C(C1)[C@H](C)[C@H]1O[C@@H]21 299754771 PQGBDQWGLRLELN-MISXLKTNSA-N 218.340 3.857 0 30 BHAC CCc1sc(C(C)(C)C)cc1NC(C)=O 82306 SELVKRQDTKABAB-UHFFFAOYSA-N 225.357 3.566 0 30 BHAC CC[C@H](C)CC[C@@](C)(CC)OC(C)=O 5924739 JFKHPWLOPZASHC-CMPLNLGQSA-N 200.322 3.545 0 30 BHAC COC(=O)[C@@]1(C)CCC2=CCCC(C)(C)[C@H]2C1 38645165 ZMXFFZBRNBVZAS-WFASDCNBSA-N 236.355 3.712 0 30 BHAC CCCC[C@H](CC)C(=O)OCCc1ccccc1 33610779 DLUUSIFAGWCEES-HNNXBMFYSA-N 248.366 3.989 0 30 BHAC Cc1ccc(=S)n(-c2ccccc2)c1 39124918 LLTUKCIPMRSWGS-UHFFFAOYSA-N 201.294 3.515 0 30 BHAC CCCCN(CCCC)C(=O)OC(C)(C)C 75249034 BIOGUNMFAFKPLK-UHFFFAOYSA-N 229.364 3.824 0 30 BHAC CC(C)(C)[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O 104840001 CBQDYDCHZZWCRJ-IJLUTSLNSA-N 212.377 3.856 0 30 BHAC CC(=O)[C@@H]1CC=C(C)[C@@H](CC=C(C)C)C1 5767280 AAKUUHILWZWNCL-UONOGXRCSA-N 206.329 3.904 0 30 BHAC biogenic CC[C@]1(C)CCc2c1n(C)c1ccccc21 39101690 ZEHDZJOQKREMMF-OAHLLOKOSA-N 213.324 3.792 0 30 BHAC Fc1ccc2c(Cl)cnc(Cl)c2c1 215404136 POQMPLFHBMTYGD-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC CC(C)OC(=O)c1ccc(C(C)(C)C)cc1 5760823 RTUBKODHZNPRDT-UHFFFAOYSA-N 220.312 3.549 0 30 BHAC Cc1ccc(F)c(Nc2ccccc2)c1 34346979 FSRYWFORMDRXIX-UHFFFAOYSA-N 201.244 3.878 0 30 BHAC [CH]([CH][CH]c1ccccc1)[CH]c1ccccc1 139253040 JFLKFZNIIQFQBS-UHFFFAOYSA-N 206.288 3.900 0 30 BHAC FC(F)(F)Oc1ccc2nc(Cl)ccc2c1 145956418 WCUHOENFIJDDJN-UHFFFAOYSA-N 247.603 3.787 0 30 BHAC CC(=O)O[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)C1 5166363 RFEUMWKMELDWIM-UMVBOHGHSA-N 238.371 3.935 0 30 BHAC CCc1ccc(Cc2ccccc2OC)cc1 39102629 IPCCVHYUQSXEMO-UHFFFAOYSA-N 226.319 3.848 0 30 BHAC CC(C)(C)[C@@H]1C(=O)CC[C@H]2CCCC[C@@H]21 96328533 IEOAELFLBYPYEJ-MDZLAQPJSA-N 208.345 3.818 0 30 BHAC Cc1cccc2sc(-c3ccco3)nc12 45238206 SMXTXZKNCUTREC-UHFFFAOYSA-N 215.277 3.865 0 30 BHAC CC(=O)c1cc(Cl)c(F)cc1C(F)(F)F 396166068 UAVQZKGZYWEPNI-UHFFFAOYSA-N 240.583 3.701 0 30 BHAC CCCCC[C@H](CC)COC(=O)CC 33637328 WTLXVOXPXAHOIU-NSHDSACASA-N 200.322 3.546 0 30 BHAC Brc1csnc1-c1ccccc1 32264002 CAKMTNUERSGKHB-UHFFFAOYSA-N 240.125 3.573 0 30 BHAC CC(C)(C)C(=O)[C@H](C#N)c1ccc(Cl)cc1 36930834 ZJAKCKIJOPNELJ-LLVKDONJSA-N 235.714 3.562 0 30 BHAC C[C@H]1C(C)(C)c2ccc([C@@H](C)CO)cc2C1(C)C 6037275 FADUOCSCUWPALK-RYUDHWBXSA-N 246.394 3.987 0 30 BHAC CC(C)(C)OC(=O)N1CCCC12CCCCC2 143729310 VUAXDOTXSBUSHX-UHFFFAOYSA-N 239.359 3.720 0 30 BHAC CCO[C@H]1CCC[C@@H]([Si](C)(C)C)C1 238294515 LOSQMSRNEYFFDJ-WDEREUQCSA-N 200.398 3.674 0 30 BHAC CCCCCCC(Cl)(Cl)CC(=O)O 2539658 LGQFTHFXFQHYCH-UHFFFAOYSA-N 227.131 3.605 0 30 BHAC Clc1ccc(C2=NCCc3sccc32)cc1 106580 DNKKIFAIFZRHJG-UHFFFAOYSA-N 247.750 3.795 0 30 BHAC CCc1ccc2cc(C)c(Cl)nc2c1 32099366 DVJIJSSAYADHIL-UHFFFAOYSA-N 205.688 3.759 0 30 BHAC C[C@@H](N)c1ccc(Cl)c2ccccc12 71453834 XQOJNXMFDXTZML-MRVPVSSYSA-N 205.688 3.513 0 30 BHAC CC1=CCCC(C)(C)[C@@H]1C[C@@H](C)[C@H](C)O 256081159 AXHHYECTTZUORY-FRRDWIJNSA-N 210.361 3.776 0 30 BHAC CCCC[C@H](CC)COC(=O)C1CCCC1 38648115 PISFVCYDRLJBQS-LBPRGKRZSA-N 226.360 3.936 0 30 BHAC Clc1cc(Cl)nc(Oc2ccccc2)n1 116117479 YIHWAIPZBAXDCX-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC C[Si](C)(Nc1ccccc1)Nc1ccccc1 195765747 LMBXAKYWWMNNCR-UHFFFAOYSA-N 242.398 3.912 0 30 BHAC Fc1ccc2c(Cl)cc(Cl)nc2c1 238620867 YIXHVVNBFWMJLB-UHFFFAOYSA-N 216.042 3.681 0 30 BHAC CCC(=O)C/C=C/[C@@H]1CC=C(C)C1(C)C 111412344 YZZSBPWKVIUTHA-NNNHXZLVSA-N 206.329 3.904 0 30 BHAC O=C(O)C1(c2ccccc2Cl)CCCCC1 15014776 DQMIRZBUUYBQQZ-UHFFFAOYSA-N 238.714 3.627 0 30 BHAC Fc1cccc(-c2csc(-c3ccc[nH]3)n2)c1 229012928 WNQASTLADMONEQ-UHFFFAOYSA-N 244.294 3.944 0 30 BHAC CCOC[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@H]2C 256090303 NGUXECYSEAJIMC-FQKPHLNHSA-N 224.388 3.977 0 30 BHAC CC1(C)C[C@@H]2[C@H](CCCC2(C)C)CC1=O 5762272 DGPIAHAFWKJURE-GHMZBOCLSA-N 208.345 3.818 0 30 BHAC Cc1ccccc1NC(=S)N1CCCC[C@H]1C 93879 QMSHLCXQWYRESW-GFCCVEGCSA-N 248.395 3.566 0 30 BHAC CC(C)=CCc1cc(Br)ccc1O 15043167 VCTDHGWQXXRHAC-UHFFFAOYSA-N 241.128 3.663 0 30 BHAC CC(C)CCCCCCOC(=S)S 200262504 QLNIYDBEOFZHIG-UHFFFAOYSA-N 220.403 3.824 0 30 BHAC Fc1ccccc1C=NNc1ccccc1Cl 254836535 XUMZZOFSGKQHPZ-UHFFFAOYSA-N 248.688 3.925 0 30 BHAC CC[C@@]12CCCC[C@@H]1N(C(C)=O)c1ccccc12 33791728 HRRXIJHLUMENRL-HOTGVXAUSA-N 243.350 3.644 0 30 BHAC CC(C)=C1CC[C@H](C)C2=C(C1)[C@H](C)[C@@H]1O[C@H]21 299754770 PQGBDQWGLRLELN-FCIDVOKBSA-N 218.340 3.857 0 30 BHAC Cc1ccsc1/C=C/C1=NCCCS1 39110598 OULXSSWYTBIAMH-ONEGZZNKSA-N 223.366 3.605 0 30 BHAC COC(OC)C1=C2[C@@H](CCC1)CCCC2(C)C 197721050 VEQPLVVEOZLAKG-NSHDSACASA-N 238.371 3.912 0 30 BHAC CC(C)=CCCC1(C)O[C@@H](C)C[C@H](C)O1 6037962 JEGUBNOJTVJCMA-RYUDHWBXSA-N 212.333 3.663 0 30 BHAC Cc1cc(C)c2c(c1)Oc1ccccc1C2 33506419 VFZSMNNOWFIOPV-UHFFFAOYSA-N 210.276 4.000 0 30 BHAC Cc1cc(C)c2[nH]c(-c3ccccc3)cc(=O)c2c1 32099899 JRPWMQRKZZMNLQ-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC O=Nc1ccc(N(O)c2ccccc2)cc1 6096722 VWLFQZQXGSXBKM-UHFFFAOYSA-N 214.224 3.612 0 30 BHAC O=Cc1ccc2ssc3cccc1c32 71973304 FURBESKDIUADDG-UHFFFAOYSA-N 218.302 3.929 0 30 BHAC CC[P@](=O)(OC)Oc1ccc(Cl)cc1 5955559 LTMFLDGAGUOMEM-AWEZNQCLSA-N 234.619 3.578 0 30 BHAC Fc1ccc(F)c2c(Cl)cc(Cl)nc12 82788809 QYQAZMLZAWUIJX-UHFFFAOYSA-N 234.032 3.820 0 30 BHAC C1=Nc2ccc(OCc3ccccc3)cc2C1 725352911 HNLINYWGNVCZQS-UHFFFAOYSA-N 223.275 3.524 0 30 BHAC CC/C(=C\C[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)CO 141930052 IEHRSGLWAAYRDG-JOCZZHLOSA-N 222.372 3.778 0 30 BHAC CC(C)=CC[C@@H]1C(=O)[C@H](C)C[C@H]2[C@@H]1C2(C)C 256083112 HCRHVSPDKOSFIT-MROQNXINSA-N 220.356 3.840 0 30 BHAC CCOc1ccc(N)c(Nc2ccccc2F)c1 95347976 PEINJBHUGHCZPL-UHFFFAOYSA-N 246.285 3.550 0 30 BHAC in-vitro CC(C)C(=O)OC(C)(C)[C@H]1C=C[C@@H](C)CC1 38647417 URCBVDFQDTZIBF-NEPJUHHUSA-N 224.344 3.567 0 30 BHAC CC(=O)O[C@@H](Cc1ccccc1)c1ccccc1 5283647 CYCSDIVVYJWIKD-INIZCTEOSA-N 240.302 3.534 0 30 BHAC FC(F)(F)c1ccc(-c2cccnc2)cc1 36489668 NLEVCXWLTHEKMV-UHFFFAOYSA-N 223.197 3.767 0 30 BHAC CCCCC[C@H](CC(OCC)OCC)OCC 5820984 QDAWTKVMQPNMNZ-CYBMUJFWSA-N 246.391 3.761 0 30 BHAC CCC(=O)[C@@H](C)c1cccc(Br)c1 86161733 AUKZQJQOAAZMSB-QMMMGPOBSA-N 241.128 3.532 0 30 BHAC CC(=S)OC[C@H](C)[C@@H]1CC=C(C)CC1 141881577 KBGYYGHPKSSKMW-CMPLNLGQSA-N 212.358 3.733 0 30 BHAC CCOc1cccc(Nc2ccccc2)c1 34101699 ZZZQPNICTIZSQR-UHFFFAOYSA-N 213.280 3.829 0 30 BHAC CC(C)(C)[Si](C)(C)OCCCCCC(=O)O 196203020 IYFMRXJBXNNNDL-UHFFFAOYSA-N 246.423 3.653 0 30 BHAC CC1(C)C(=O)CC[C@@]2(C)c3ccccc3CC[C@@H]12 1866451 FREICZOWKOVUIG-YOEHRIQHSA-N 242.362 3.896 0 30 BHAC C[C@@H](C(=O)O)c1ccc(C2=CCCCC2)cc1 6037100 CVBPQTZKZQWEFX-LLVKDONJSA-N 230.307 3.832 0 30 BHAC in-man CCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1664327 ILUAVCBOWYHFAI-YWPYICTPSA-N 238.371 3.935 0 30 BHAC endogenous,in-man CCC(C)(C)C1CCC2(CC1)C[C@H]2C(=O)O 52126589 KEYSPOFCPBDMSG-CVZZAPKMSA-N 224.344 3.704 0 30 BHAC in-vitro CC1=C(CO)C[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C 111904526 WYLDHPFSVIQOFQ-ADDUCUOXSA-N 234.383 3.778 0 30 BHAC Cc1cc(C)c2cc(C)c(Cl)nc2c1 20271018 PGABXCFCTRGSPM-UHFFFAOYSA-N 205.688 3.813 0 30 BHAC CC(=O)[C@@H]1CCC2=CCCC(C)(C)[C@@H]2C1 5167021 ZMMHDACJCNCHPC-CHWSQXEVSA-N 206.329 3.738 0 30 BHAC CSc1ccccc1C(=O)c1ccccc1 34236295 RAXZMGHNKSLALN-UHFFFAOYSA-N 228.316 3.640 0 30 BHAC Clc1ccc2occ(Br)c2c1 95761071 COGXMMSJMPDDBM-UHFFFAOYSA-N 231.476 3.849 0 30 BHAC CCCN(CCC)C(=S)Cc1ccccc1 39125066 OTOMNQAQQQYGKF-UHFFFAOYSA-N 235.396 3.679 0 30 BHAC C[C@H]1CN[C@H](c2cccc(Cl)c2Cl)C1 3705265 DIAGUHURTABACS-XCBNKYQSSA-N 230.138 3.664 0 30 BHAC CCCCCOC(=O)C[C@@H](C)OCCC(C)C 33637526 JLBRCEFDGLMHPI-CYBMUJFWSA-N 244.375 3.561 0 30 BHAC CCCCCCC1=CC(Cl)(Cl)C(=O)O1 223466824 CGAVHYVCHYXNLK-UHFFFAOYSA-N 237.126 3.571 0 30 BHAC CC[P@@](=O)(OC)Oc1ccc(Cl)cc1 5955523 LTMFLDGAGUOMEM-CQSZACIVSA-N 234.619 3.578 0 30 BHAC Cc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1C 32099900 HQEYFAQMBUDTKC-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CCOC1=CCC[C@H]1CCc1ccccc1 45805977 OCVRMERVZZPVSL-AWEZNQCLSA-N 216.324 3.950 0 30 BHAC COC(OC)[C@@H]1C=C2[C@H](CCCC2(C)C)CC1 197720982 LXNAXXHGCHJNEN-NEPJUHHUSA-N 238.371 3.768 0 30 BHAC CC[C@@H](C)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 251666747 CEVCMCWHMHJEQS-MCYUEQNJSA-N 238.371 3.791 0 30 BHAC endogenous,in-man Clc1ccc(Br)c2c1CCC2 1734334 IXCQPMPHQCNBGE-UHFFFAOYSA-N 231.520 3.591 0 30 BHAC COC(=O)/C(=C(/c1ccccc1)C(C)C)C(C)C 112953829 PVWXTVUZGJXFJQ-CCEZHUSRSA-N 246.350 3.925 0 30 BHAC CC1(C)[C@H]2CC[C@@H](C2)[C@H]1C[C@H]1CCCO1 255980246 JAQWRJSKYYUTQT-WUHRBBMRSA-N 208.345 3.628 0 30 BHAC OCc1cccc2c1-c1cccc3cccc-2c13 6094928 CECVCSWUFYELCP-UHFFFAOYSA-N 232.282 3.980 0 30 BHAC CC(C)=C[C@@H]1C[C@@]2(C)CC[C@@](c3ccoc3)(O1)O2 15200373 RQMUCZNIXXHSAS-RBSFLKMASA-N 248.322 3.757 0 30 BHAC biogenic CCCCC[C@@H](CC)COC(=O)CCC 33637317 NVYHUJCPMVDGIV-GFCCVEGCSA-N 214.349 3.936 0 30 BHAC CCCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 105284767 PHCRRQSBYWJFBQ-RWMBFGLXSA-N 226.360 3.791 0 30 BHAC CC(C)Cc1cccc(O)c1CC(C)C 38611887 STMRWVUTGPZZER-UHFFFAOYSA-N 206.329 3.789 0 30 BHAC S1C2SC3SC1SC(S2)S3 96330883 UIWDTXMCOIHHJI-UHFFFAOYSA-N 244.478 3.561 0 30 BHAC c1ccc(N[C@@H]2CCc3ccccc3C2)cc1 37186107 LSDXVUJCUPTXIN-MRXNPFEDSA-N 223.319 3.656 0 30 BHAC CCc1cc(-c2cccc(CC)c2O)ccc1O 96347142 PKVPFWOHUILZSS-UHFFFAOYSA-N 242.318 3.890 0 30 BHAC COC(=O)[C@]1(C)CC=C2CCCC(C)(C)[C@@H]2C1 38645160 KNHQUGDAVAYSEH-IUODEOHRSA-N 236.355 3.712 0 30 BHAC CCCC1(CCC)C(=O)CC(C)(C)CC1=O 32227052 DFHLDDAIXQRSNN-UHFFFAOYSA-N 224.344 3.531 0 30 BHAC CCCCC[C@@H]1CC[C@@H](OC(=O)CC)C1 33608013 BWSWHVCPJCKMRH-VXGBXAGGSA-N 212.333 3.689 0 30 BHAC Cc1nc2c(Cl)ccc(Cl)c2s1 45237134 VWJOZPVACNMCMB-UHFFFAOYSA-N 218.108 3.912 0 30 BHAC CC(=O)O[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C1 5166371 RFEUMWKMELDWIM-VNHYZAJKSA-N 238.371 3.935 0 30 BHAC Cc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1 6071164 LTHKQJZPYLOBCE-UHFFFAOYSA-N 243.697 3.587 0 30 BHAC CNCc1ccc2c(c1)C(C)(C)CCC2(C)C 12370191 QBMLVHULRZTDKY-UHFFFAOYSA-N 231.383 3.755 0 30 BHAC c1ccc(CCNc2ccc3cc[nH]c3c2)cc1 238790755 ZKOZYDSIRWJDIB-UHFFFAOYSA-N 236.318 3.823 0 30 BHAC C[C@@H]1CNc2c(Cl)cc(C(F)(F)F)cc2C1 675050236 MIBOAHKITBHRDP-LURJTMIESA-N 249.663 3.963 0 30 BHAC N[C@H](CCC1CC1)c1ccc(F)c(Cl)c1 83938384 RTXHDLYVUMAJMR-GFCCVEGCSA-N 227.710 3.669 0 30 BHAC Clc1cc(Br)c2c(c1)CCC2 212278880 JFDPLEFLDMABKV-UHFFFAOYSA-N 231.520 3.591 0 30 BHAC CC[C@H](O)[C@H](C)[C@@H](C)[C@@H](C)C(C)(C)C 5923168 QIKQWLYMJZQXFA-KKOKHZNYSA-N 200.366 3.712 0 30 BHAC c1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1 13559817 SGQSMRQYEPPNIA-UHFFFAOYSA-N 236.274 3.869 0 30 BHAC in-vivo CC(=O)O[C@@H](C)[C@@H](C)CC1CCCCC1 6020448 RHMWRFZWUIGVGE-QWRGUYRKSA-N 212.333 3.545 0 30 BHAC CC(=O)O[C@H](C)[C@H](C)CC1CCCCC1 6036177 RHMWRFZWUIGVGE-GHMZBOCLSA-N 212.333 3.545 0 30 BHAC Cc1cccc([C@@H](N)c2cccc(Cl)c2)c1 37466243 QWGCHWDBMXCHIX-CQSZACIVSA-N 231.726 3.697 0 30 BHAC C[C@@H]1CC[C@@H](Sc2ccccc2)C(=O)C1 65743379 WVQHIPYOBZAUKX-ZWNOBZJWSA-N 220.337 3.536 0 30 BHAC in-vitro CCC(=O)OCc1ccc(C(C)(C)C)cc1C 299803322 IIXZNUOCYKZNSD-UHFFFAOYSA-N 234.339 3.746 0 30 BHAC CC(C)Nc1ccnc2cc(Cl)ccc12 20558761 IUBOTNXWWJRACZ-UHFFFAOYSA-N 220.703 3.709 0 30 BHAC CC(C)C(C(=O)c1ccccc1)C(C)C 5359273 FYQORWFOIQDIHG-UHFFFAOYSA-N 204.313 3.798 0 30 BHAC CCCCCCC1=CCC[C@@H]1OC(C)=O 5820257 KGARLMJLKLKQMZ-ZDUSSCGKSA-N 210.317 3.609 0 30 BHAC N[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 335650 RHKXUGOPMGQXIR-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC CC1(C)Cc2ccc(Br)cc2C1 117133729 WLVAHLRWOFCOTC-UHFFFAOYSA-N 225.129 3.574 0 30 BHAC CCC1=C(C)/C(=C\c2ccc(O)cc2)N=C1C 105133163 HCGSNSFXQIWHPR-OQLLNIDSSA-N 227.307 3.934 0 30 BHAC O=C1[C@H](C2CCCC2)CC[C@@H]1C1CCCC1 32228714 BGBNGMHHBLRBET-OKILXGFUSA-N 220.356 3.962 0 30 BHAC O=C1CCC[C@@H](c2ccc(Cl)cc2)C1 70737413 GOIKJBFDOSEDRS-SNVBAGLBSA-N 208.688 3.567 0 30 BHAC in-vitro CC(C)(CC(=O)O)Sc1ccc(Cl)cc1 106242 JHEWIQBRJXSGAO-UHFFFAOYSA-N 244.743 3.685 0 30 BHAC CCCCCOC(=O)C[C@H](C)OCCC(C)C 33637528 JLBRCEFDGLMHPI-ZDUSSCGKSA-N 244.375 3.561 0 30 BHAC Cc1ccc(-c2ccccc2)c(C)c1C(=O)O 85471821 RCLBTRCZVUUNPH-UHFFFAOYSA-N 226.275 3.669 0 30 BHAC FC(F)(F)c1ccc(C#Cc2ccncc2)cc1 147007006 DKQIIFFOHRQLMQ-UHFFFAOYSA-N 247.219 3.500 0 30 BHAC CC[C@@H](C)Sc1cc(Cl)ccn1 91362318 BPCPWCNIVHLVKF-SSDOTTSWSA-N 201.722 3.626 0 30 BHAC FCC(F)(F)c1ccc(Br)cc1 222177419 DGZWQEPASQUVJJ-UHFFFAOYSA-N 239.034 3.510 0 30 BHAC CC1(C)C[C@H]2[C@H](CCCC2(C)C)CC1=O 5762271 DGPIAHAFWKJURE-MNOVXSKESA-N 208.345 3.818 0 30 BHAC FC(F)(F)c1ccc(NCC2CCC2)cc1 54186802 IWJPUXYRVIHBEF-UHFFFAOYSA-N 229.245 3.917 0 30 BHAC COC(OC)[C@H]1C=C2[C@@H](CCCC2(C)C)CC1 197720948 LXNAXXHGCHJNEN-NWDGAFQWSA-N 238.371 3.768 0 30 BHAC CCCOC[C@@H](C)[C@H](C)[C@@H](C)COCCC 585138917 NYPCTSDKUWTHOF-WDNDVIMCSA-N 230.392 3.748 0 30 BHAC N[C@@H](c1ccccc1)c1cc(F)cc(Cl)c1 725328063 RRNVUMHMRXBCQL-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC Cc1cc(Cl)c2nccc(Cl)c2c1 32099389 NFBIRPBNNRRVBV-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC COC(=O)[C@]1(C)CC=C2CCCC(C)(C)[C@H]2C1 38645155 KNHQUGDAVAYSEH-SWLSCSKDSA-N 236.355 3.712 0 30 BHAC Brc1ccc2cccc3c2c1CC3 1672962 ZCKOLZGEKZZPDE-UHFFFAOYSA-N 233.108 3.701 0 30 BHAC in-vitro COC(OC)[C@@H]1C=C2[C@@H](CCCC2(C)C)CC1 197720970 LXNAXXHGCHJNEN-RYUDHWBXSA-N 238.371 3.768 0 30 BHAC C[C@@H]1CC(C)(C)[C@H](O)[C@@]2(C)[C@@H]1[C@@H]1CCCC[C@H]12 267327604 MXCYLKRANYTTLV-JDPLCVSVSA-N 236.399 3.856 0 30 BHAC C[C@H](N)c1c(Cl)ccc(Cl)c1Cl 83158966 RMSVGGMTLNPBER-BYPYZUCNSA-N 224.518 3.667 0 30 BHAC CC[C@H]1CSC(Nc2c(C)cccc2C)=N1 71827 MHRQCTPLDAVCIM-NSHDSACASA-N 234.368 3.597 0 30 BHAC Cc1cc(Cc2ccccc2)cc(Cl)c1O 6069991 ZNNPQQQAYCQFHP-UHFFFAOYSA-N 232.710 3.945 0 30 BHAC CCCCC(=O)O[C@@H]1CCC=CCCC1 38646105 WIJXCQOLWPIWPZ-GFCCVEGCSA-N 210.317 3.609 0 30 BHAC CC(=O)[C@@H]1CC=C2[C@H](C1)[C@@H](C)CC2(C)C 238790122 WXBXKFWYTYPIGQ-MVWJERBFSA-N 206.329 3.594 0 30 BHAC C[C@H](CO)c1ccc2c(c1)C(C)(C)[C@H](C)C2(C)C 6030531 FADUOCSCUWPALK-VXGBXAGGSA-N 246.394 3.987 0 30 BHAC Clc1cccc(Oc2cc(Cl)ncn2)c1 37342078 YZLMMFLBFKEKID-UHFFFAOYSA-N 241.077 3.576 0 30 BHAC CC(C)c1cc(F)c(Br)c(F)c1 147179135 IJHRAXVCIHLTFO-UHFFFAOYSA-N 235.071 3.851 0 30 BHAC CCCCc1ccc([C@H](N)C(F)(F)F)cc1 19970520 GVJTVJAGNGOIPK-NSHDSACASA-N 231.261 3.591 0 30 BHAC CCC/C(C=O)=C(/Cl)c1ccc(F)cc1 38635393 YTOXIGMVFIBCBQ-BENRWUELSA-N 226.678 3.775 0 30 BHAC COc1cccc2c(Cl)c(Cl)cnc12 41702291 BQBUVSBSJXEORO-UHFFFAOYSA-N 228.078 3.550 0 30 BHAC N[C@H](c1ccccc1)c1cccc(Cl)c1F 82815959 NRDSIVMVXSIWEN-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC C/C=C/C[C@@H](C)[C@@H](C)CCOC(=O)C(C)C 38646955 ZJHFTQIXQYXSCQ-VWWYUBIBSA-N 226.360 3.814 0 30 BHAC CC1(C)CCC[C@@]2(C)[C@@H](C=O)[C@H]3CC[C@H]2[C@H]31 111890414 PBMHTGOFWRRJFS-HYFYGGESSA-N 220.356 3.674 0 30 BHAC N#Cc1c[nH]cc1-c1cccc2ccccc12 216265852 BTLKIGJBZZCMHU-UHFFFAOYSA-N 218.259 3.707 0 30 BHAC COC(=O)c1cccc(-c2ccccc2)c1Cl 604934834 WPSAECGPFDXFLN-UHFFFAOYSA-N 246.693 3.794 0 30 BHAC C[C@@H](Oc1ccccc1C(=O)O)c1ccccc1 20080469 VVGKSTMFQLTJSB-LLVKDONJSA-N 242.274 3.525 0 30 BHAC Cc1ccc(-c2ccnc(Br)c2)cc1 44120382 BIBUKDIQNQELIX-UHFFFAOYSA-N 248.123 3.820 0 30 BHAC in-vitro Cc1cc(C)cc([C@H]2CCCCCN2)c1 3734945 HSOQDNZRCAAWBM-CQSZACIVSA-N 203.329 3.508 0 30 BHAC CNC/C=C(/c1ccccc1)c1ccccc1C 31320103 LMJPUKDCQMQWGA-ATVHPVEESA-N 237.346 3.646 0 30 BHAC Cc1cc(SCc2ccccc2)cc(C)n1 382677228 WYEYVOVAEUVSTN-UHFFFAOYSA-N 229.348 3.991 0 30 BHAC c1ccc(C[C@H]2CCN[C@H]2c2ccccc2)cc1 3732524 AAHAZKSZTLKSOV-SJORKVTESA-N 237.346 3.580 0 30 BHAC C[C@]1(c2ccc(F)cc2)CC1(Cl)Cl 90373548 ZATYZDDQMIUDIB-SECBINFHSA-N 219.086 3.661 0 30 BHAC CC1=CC[C@H]([C@@H](C)C[C@@H]2CCCO2)CC1 33637710 ODEPOTOWUZWOLA-IHRRRGAJSA-N 208.345 3.938 0 30 BHAC CCCN1CCC[C@@](CC)(c2cccc(O)c2)C1 33901834 BLKQDPWBTCODOZ-MRXNPFEDSA-N 247.382 3.546 0 30 BHAC C=CCCCc1ccccc1Br 137550865 FULQQCDDNIHZAS-UHFFFAOYSA-N 225.129 3.958 0 30 BHAC in-vitro C[C@H](c1cccc(Br)c1)C(F)F 390822200 RTHVNXABEVQJDS-ZCFIWIBFSA-N 235.071 3.818 0 30 BHAC Cc1c(N)cccc1Sc1ccccc1 62725546 YFZPBQSQPNMFJE-UHFFFAOYSA-N 215.321 3.728 0 30 BHAC in-vitro Cc1cc(C)c2nc(Cl)c(C)cc2c1 20271024 APSLBONHRXJFMM-UHFFFAOYSA-N 205.688 3.813 0 30 BHAC CCC(=O)OCC[C@@H](C)CCCC(C)C 34076971 BKEKBSRLRWINPN-LBPRGKRZSA-N 214.349 3.792 0 30 BHAC CC(Cl)(Cl)CC(Cl)(Cl)Cl 60296321 FFBFEBDZFWMXBE-UHFFFAOYSA-N 230.349 3.941 0 30 BHAC CC(C)Oc1ccc2c(Cl)ccnc2c1 221314211 IYHGIXNQQYLSSP-UHFFFAOYSA-N 221.687 3.675 0 30 BHAC CN[C@H](C)c1ccc(C(F)(F)F)c(Cl)c1 238333193 WOUZDRQLPXIACB-ZCFIWIBFSA-N 237.652 3.639 0 30 BHAC CC(C)(C)[C@H](N)CCc1ccc(Cl)cc1 34328132 ZQWCUAACDYXPHE-GFCCVEGCSA-N 225.763 3.646 0 30 BHAC C[C@@H](O)c1ccc(C2CCCCC2)cc1 12506336 CYEIZTMWVNXOQH-LLVKDONJSA-N 204.313 3.788 0 30 BHAC OC1(C23CC4CC(CC(C4)C2)C3)CCCCC1 34345734 UOBODJWUBDCLBS-UHFFFAOYSA-N 234.383 3.898 0 30 BHAC N[C@@H](c1ccccc1)c1ccc(F)c(Cl)c1 41652928 NCZVMKJYVUJHEX-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC CN1c2ccccc2S[C@H]1c1ccccc1 39118925 KZRWYPLMYWSJFP-AWEZNQCLSA-N 227.332 3.927 0 30 BHAC CCCCCCC(C)(C)C(=O)OCC 5820247 SDPOPABRGIAPNC-UHFFFAOYSA-N 200.322 3.546 0 30 BHAC CC(C)(C)OC(=O)n1ccc2cccc(S)c21 757121720 PTHOACTWVGTLJU-UHFFFAOYSA-N 249.335 3.713 0 30 BHAC Cc1cc(C)c(-c2ccccc2N)c(C)c1 34143896 DUMUZNITRKJEPV-UHFFFAOYSA-N 211.308 3.861 0 30 BHAC in-vitro Cc1ccc2ccc(Cl)nc2c1Cl 300904334 QRGVQWJGKRBIQW-UHFFFAOYSA-N 212.079 3.850 0 30 BHAC CC(C)(C)c1cc(Cl)c(O)cc1Cl 59557333 UBLDZSSBAAKNKN-UHFFFAOYSA-N 219.111 3.997 0 30 BHAC C[C@]1(c2ccccc2)CC(F)(F)C1(F)F 584880831 HUHYFTGITCVZDX-SECBINFHSA-N 218.193 3.619 0 30 BHAC C[C@H]1CNc2c(Cl)cc(C(F)(F)F)cc2C1 675050237 MIBOAHKITBHRDP-ZCFIWIBFSA-N 249.663 3.963 0 30 BHAC C[C@H]1CCC[C@@H](C(=N)c2ccccc2)C1 197903529 SBEORQUVZNOGEA-WCQYABFASA-N 201.313 3.881 0 30 BHAC Cc1ccc([C@@H]2CC(F)(F)C2(F)F)cc1 584881403 RJYKPIAEZUGTKF-VIFPVBQESA-N 218.193 3.753 0 30 BHAC CC(C)C(=O)OC(C)(C)[C@@H]1C=C[C@@H](C)CC1 38647414 URCBVDFQDTZIBF-VXGBXAGGSA-N 224.344 3.567 0 30 BHAC CC(C)[C@H](O)CC(C)(C)C1CCCCC1 38647624 BHHSAAAGWSTDGV-CYBMUJFWSA-N 212.377 4.000 0 30 BHAC N[C@@H]1CCCCC[C@@H]1c1ccc(Cl)cc1 60714439 INHJKJSVIIXHQH-CHWSQXEVSA-N 223.747 3.715 0 30 BHAC COC(OC)[C@@H]1CCC=C2[C@H]1CCCC2(C)C 197721088 LSFRVUWUHQXBHJ-NWDGAFQWSA-N 238.371 3.768 0 30 BHAC FC(F)(F)c1ccc([C@@H]2NCC23CCC3)cc1 383242421 DSPCCVMBEYYQJP-NSHDSACASA-N 241.256 3.520 0 30 BHAC CCC(=O)O[C@@H](C)[C@@H](C)CCC=C(C)C 5768324 PVOXDQPDUIZDLB-RYUDHWBXSA-N 212.333 3.711 0 30 BHAC Nc1cc(C(F)(F)F)cc(Cl)c1Cl 39383486 QVGXDVUFEAAYHW-UHFFFAOYSA-N 230.016 3.594 0 30 BHAC FC(F)(F)c1ccc([C@H]2NCC23CCC3)cc1 383242419 DSPCCVMBEYYQJP-LLVKDONJSA-N 241.256 3.520 0 30 BHAC O=C1CCc2c1cccc2C(Cl)(Cl)Cl 2265356067 IGTIAEOCPBYFAQ-UHFFFAOYSA-N 249.524 3.642 0 30 BHAC C[C@H]1CN[C@@H](c2cccc(Cl)c2Cl)C1 3705267 DIAGUHURTABACS-GMSGAONNSA-N 230.138 3.664 0 30 BHAC COC(=O)c1ccccc1Oc1ccc(C)cc1 32264345 YUVWKZDKWYOCFL-UHFFFAOYSA-N 242.274 3.574 0 30 BHAC in-vitro O=C(O)c1cccc2c(Cl)c(Cl)sc12 306585096 SIGUHQRFXAAUIV-UHFFFAOYSA-N 247.102 3.906 0 30 BHAC Cc1cc(C)c2c(=O)cc(-c3ccccc3)[nH]c2c1 5503937 LWGDYKNQKDYFPS-UHFFFAOYSA-N 249.313 3.812 0 30 BHAC CCOC1=CCC[C@@H]1CCc1ccccc1 45805973 OCVRMERVZZPVSL-CQSZACIVSA-N 216.324 3.950 0 30 BHAC O=C(/C=C/c1ccsc1)Nc1ccc(F)cc1 81760 CIYWGLIZJAXNFS-LZCJLJQNSA-N 247.294 3.539 0 30 BHAC Cc1ccccc1Sc1ccccc1C(=O)O 173110 YLXSMYHGUVJZLR-UHFFFAOYSA-N 244.315 3.844 0 30 BHAC C[C@@H]1CC(C)(C)[C@H](O)[C@]2(C)[C@@H]3CCCC[C@@H]3[C@@H]12 267327611 MXCYLKRANYTTLV-WGJBLAJRSA-N 236.399 3.856 0 30 BHAC O=N[C@@H](Cl)c1ccc(Cl)cc1Cl 200785070 UQLARJCLJKYSAO-SSDOTTSWSA-N 224.474 3.997 0 30 BHAC CC1(C)C(=O)CC[C@@]2(C)c3ccccc3CC[C@H]12 1866452 FREICZOWKOVUIG-PBHICJAKSA-N 242.362 3.896 0 30 BHAC CC[C@@H](O)/C=C/[C@H]1C(C)=CCCC1(C)C 2384602 WALHLZRJZMVZCZ-VSONXHSHSA-N 208.345 3.696 0 30 BHAC Fc1cc(F)c2nc(Cl)cc(Cl)c2c1 82788811 PNBDSTJFDOBYCB-UHFFFAOYSA-N 234.032 3.820 0 30 BHAC Cc1ccccc1-c1n[nH]c(-c2ccccc2C)n1 5748595 CJJLZZUJURYVAA-UHFFFAOYSA-N 249.317 3.756 0 30 BHAC C=C1CCCC(C)(C)[C@H]1/C=C/C(=O)CC 5768018 VBPVRSYPVFNWFV-XEHSLEBBSA-N 206.329 3.904 0 30 BHAC CN1CCC(c2cc3cc(Cl)ccc3o2)CC1 5966330 FTKTZRKAVSDSRA-UHFFFAOYSA-N 249.741 3.895 0 30 BHAC CC[C@@]12CC[C@@H](C1)[C@@H](C1(O)CCCCC1)C2 31494454 XVOKPNRYHDZDMX-MELADBBJSA-N 222.372 3.898 0 30 BHAC CCC(C)(C)c1ccc([C@H](C)C(=O)O)cc1 39120410 JEFYGXDZTPYKDU-JTQLQIEISA-N 220.312 3.562 0 30 BHAC N#Cc1ccc2c(ccn2-c2ccccc2)c1 59872453 KAOWQDOTSXSDQG-UHFFFAOYSA-N 218.259 3.502 0 30 BHAC COc1ccc([C@H](C)c2ccccc2)c(O)c1 22002733 VQZSDFNNSCIFMR-LLVKDONJSA-N 228.291 3.553 0 30 BHAC CC[C@H](O)[C@@H](C)/C=C/[C@@H]1CC=C(C)C1(C)C 33953516 VMTWNGOLSSRRNR-YKAZDOJLSA-N 222.372 3.942 0 30 BHAC Clc1nnc(-c2ccccc2Cl)s1 39598728 FMAFUQQVKRNJGP-UHFFFAOYSA-N 231.107 3.512 0 30 BHAC in-vitro CCC[C@](C)(C(=O)OC)C1CCCCC1 143202154 VCCZXUFUICXVRJ-ZDUSSCGKSA-N 212.333 3.546 0 30 BHAC CCCCO[C@H]1C[C@@H](c2ccccc2)C=CO1 5821541 BAMXSUOLVYQHGY-LSDHHAIUSA-N 232.323 3.847 0 30 BHAC O=Cc1ccc(-c2ccc3ccccc3n2)cc1 31997527 YGQOGTMNKMDWOY-UHFFFAOYSA-N 233.270 3.714 0 30 BHAC FC(F)Oc1cccc2nc(Cl)sc12 238530358 WUXHUZJAPXOFBN-UHFFFAOYSA-N 235.642 3.551 0 30 BHAC in-vitro C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 38237337 HCXHHVYXOBMFPA-NVFMSCSUSA-N 238.371 3.957 0 30 BHAC Cc1cc(Cl)ccc1/C(N)=N/c1ccccc1 139677178 FYFBXGPUCIUDLY-UHFFFAOYSA-N 244.725 3.685 0 30 BHAC C[C@@H]1/C=C\C[C@H](C)[C@@H]2O[C@@H]2C[C@@H](C)/C=C\C1 263589736 QPNXWGRYYRSVET-DGAQBIIBSA-N 220.356 3.958 0 30 BHAC CC/C=C\CCCCCO[C@@H](C)OCC 38647044 WXLNULLOJQRELU-FWWRYZNZSA-N 214.349 3.912 0 30 BHAC CC(C)(C)c1ccc(O)c2ccccc12 39369290 CGKJTQFVWGRAMC-UHFFFAOYSA-N 200.281 3.843 0 30 BHAC CCCCCCO[C@H]1C=C(C)[C@H](O)C(C)=C1C 96327834 BFFGFEKHLGNSHJ-GJZGRUSLSA-N 238.371 3.609 0 30 BHAC Cc1nc2c3c(ccc2s1)C=CCC3 6072155 QEUUFJLLFQIUQH-UHFFFAOYSA-N 201.294 3.564 0 30 BHAC CC1=CCC[C@]2(C)CC[C@H](C(C)C)C(=O)[C@@H]12 15209386 OUIUORSUNABXEN-UMVBOHGHSA-N 220.356 3.984 0 30 BHAC endogenous,in-man CCc1nc2ccccc2c(Cl)c1C 82459069 MHCSKCJYHHSWSR-UHFFFAOYSA-N 205.688 3.759 0 30 BHAC in-vitro CCOCc1oc(-c2ccccc2)cc1C(C)=O 90473825 NEVFBTKHLQIXTO-UHFFFAOYSA-N 244.290 3.686 0 30 BHAC FC(F)(Cl)c1ccc(Br)cc1 59073850 ZPMPSFZZSGPFNU-UHFFFAOYSA-N 241.462 3.737 0 30 BHAC CC(C)[C@@H](C(=O)O)c1ccc(C(C)(C)C)cc1 19726423 KTHYBYJTPXIKHW-CYBMUJFWSA-N 234.339 3.808 0 30 BHAC Clc1ccc(-c2cnc(Cl)o2)cc1 115584161 MOVMGVXNCFKJBQ-UHFFFAOYSA-N 214.051 3.648 0 30 BHAC OCCCCCCCCOCc1ccccc1 34584116 GKDWUSXKHXCYEA-UHFFFAOYSA-N 236.355 3.536 0 30 BHAC C[C@H](C(=O)O)c1cc(F)cc(-c2ccccc2)c1 1854367 XWGXYBHCFSEUGR-JTQLQIEISA-N 244.265 3.681 0 30 BHAC N[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 335649 RHKXUGOPMGQXIR-CYBMUJFWSA-N 235.689 3.527 0 30 BHAC Nc1cccc(Cl)c1SCC(F)(F)F 37204382 XYPXWWIPKRAPFW-UHFFFAOYSA-N 241.665 3.577 0 30 BHAC in-vitro c1ccc(C[C@H]2CCN[C@@H]2c2ccccc2)cc1 3732526 AAHAZKSZTLKSOV-IAGOWNOFSA-N 237.346 3.580 0 30 BHAC CC(C)Cc1cccc(CC(C)C)c1O 5760170 JRPBSTGRRSTANR-UHFFFAOYSA-N 206.329 3.789 0 30 BHAC COc1ccc2[nH]c3ccc(C)cc3c2c1 1615143 GQGQTPKMCGBOKG-UHFFFAOYSA-N 211.264 3.638 0 30 BHAC biogenic C1=CC[C@@]23Cc4ccccc4OC2=CC=CC3=C1 96327902 LRZIDTUGGDPGED-KRWDZBQOSA-N 234.298 3.948 0 30 BHAC CC(C)CCC[C@@H](C)CCC[C@H](C)O 33506417 GNJORAZPXCKMSY-OLZOCXBDSA-N 200.366 4.000 0 30 BHAC COc1ccc2c(ccc3oc(C(C)=O)cc32)c1 138309421 LSEFIHNEPNXGCR-UHFFFAOYSA-N 240.258 3.797 0 30 BHAC O=Cc1ccc(-c2ccc3[nH]ccc3c2)cc1 6863228 FXVOOELONYJOEU-UHFFFAOYSA-N 221.259 3.647 0 30 BHAC CCC(=O)/C=C/[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C 33953526 BDPMZGRDZVBAGE-SFTURWCGSA-N 206.329 3.760 0 30 BHAC Cc1cccc(C2(C(F)(F)F)CC2)c1 98095491 XOBOETAELDPCPZ-UHFFFAOYSA-N 200.203 3.589 0 30 BHAC in-vitro CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 128046 WIOIBZRREJUTHB-UHFFFAOYSA-N 248.109 3.950 0 30 BHAC Cc1nc2cc3c4c(cccc4c2s1)CC3 45237003 RBZNKUIDQRLFID-UHFFFAOYSA-N 225.316 3.857 0 30 BHAC Oc1ccc(-c2ccccc2)c(Cl)c1 2521518 MXORDJXBRHNWBE-UHFFFAOYSA-N 204.656 3.713 0 30 BHAC biogenic,in-vitro C[C@@H]1/C=C\C[C@H](C)[C@@H]2O[C@H]2C[C@@H](C)/C=C\C1 263589737 QPNXWGRYYRSVET-LKYFJFPMSA-N 220.356 3.958 0 30 BHAC C[C@@]1(c2cccc(Br)c2)CC1(F)F 958692041 KKFJNLILHNGWDH-VIFPVBQESA-N 247.082 3.746 0 30 BHAC O=C(O)c1ccc(NC2CCCCCC2)cc1 36890651 BCCGTVGOZOUWCL-UHFFFAOYSA-N 233.311 3.520 0 30 BHAC Nc1cccc(Oc2ccc(Cl)cc2)c1 34526009 ATJUNEXOAIZXKR-UHFFFAOYSA-N 219.671 3.715 0 30 BHAC N[C@@H](c1ccccc1)c1cccc(Cl)c1F 82815958 NRDSIVMVXSIWEN-ZDUSSCGKSA-N 235.689 3.527 0 30 BHAC Cc1ccc(C)n1[C@H]1CC[C@@](C(=O)O)(C(C)C)C1 210655669 OFFPAPKHJFFWBN-ZFWWWQNUSA-N 249.354 3.557 0 30 BHAC CC1(C)/C(=C\CCCCO)[C@H]2CC[C@H]1C2 111900863 NMFZKBFSVCPDJM-BHGAENKKSA-N 208.345 3.532 0 30 BHAC CC(=O)OCCC[C@@]1(C)CCCC(C)(C)C1 142139035 OBDOVENLEYUNNC-CQSZACIVSA-N 226.360 3.936 0 30 BHAC CC(C)(C)[C@@H]1CC[C@H](O)[C@@H](C(C)(C)C)C1 226452189 CBQDYDCHZZWCRJ-WOPDTQHZSA-N 212.377 3.856 0 30 BHAC Cc1cc2c(Br)cccc2s1 144618857 IZODSUFCILVMFN-UHFFFAOYSA-N 227.126 3.972 0 30 BHAC CC(=O)[C@@H]1CC=C(C)[C@H](CC=C(C)C)C1 5767288 AAKUUHILWZWNCL-ZIAGYGMSSA-N 206.329 3.904 0 30 BHAC biogenic CCC[C@H](O)C[C@@H]1CCCc2ccccc21 84718585 NQPFAVCGSKZBIG-KBPBESRZSA-N 218.340 3.658 0 30 BHAC in-vitro CC(C)c1nc(-c2ccccc2)cs1 32223415 IIINACKGVRAZSE-UHFFFAOYSA-N 203.310 3.934 0 30 BHAC C1=Cc2cc3scnc3c3cccc1c23 198639317 ZPVCNJDLKJYVMC-UHFFFAOYSA-N 209.273 3.933 0 30 BHAC FC(F)(Cl)c1ccc2ccccc2n1 114051724 HRRHQKHKNSHJRL-UHFFFAOYSA-N 213.614 3.523 0 30 BHAC COc1cccc2cc(Cl)nc(Cl)c12 712224067 FGMYKEVJZZGZSN-UHFFFAOYSA-N 228.078 3.550 0 30 BHAC O=C(O)c1ccc2c(C3=CCCCC3)c[nH]c2c1 38339853 XQBDRIDNEPEVTF-UHFFFAOYSA-N 241.290 3.824 0 30 BHAC CC1=CC(C)(C)Nc2cc3cc[nH]c3cc21 138060126 VLTRJHBGRVFJLJ-UHFFFAOYSA-N 212.296 3.775 0 30 BHAC Cc1cc(Br)cc(C(F)F)c1 201260426 OIWXNMOKVPCHPA-UHFFFAOYSA-N 221.044 3.695 0 30 BHAC