smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C1=CCC2=Nc3ccccc3SC2=C1 28150 QWXDTDWOYQPERX-UHFFFAOYSA-N 199.278 3.709 0 1 AHAF in-vitro C[C@H]1CCC[C@@]2(C)CCCC=C12 59435955 QPKYDOXXVXJLPX-CMPLNLGQSA-N 164.292 3.923 0 1 AHAF C[C]1C=C(C)C=CN1Cc1ccccc1 2356838350 LQDPFQJSIWSPCJ-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF CCC=CC1=C2C[C@H](C)CN=C2CC1 2356581867 NSNMNJUDJJAUJI-JTQLQIEISA-N 189.302 3.524 0 1 AHAF CCC[C@@H]1C(=O)[C@@H](C(C)C)CC[C@H]1C 2356489402 WITOAKKBBDHCCW-UTUOFQBUSA-N 196.334 3.674 0 1 AHAF CC1(C)CC[C@]2(C)CCC(=O)C[C@@H]2C1 19910230 ZKWRFQLWFFFFRA-MFKMUULPSA-N 194.318 3.572 0 1 AHAF biogenic,in-vitro CCC[C@@H]1CCC[C@H](C)C1 88242671 HFHJBWYDQAWSIA-VHSXEESVSA-N 140.270 3.613 0 1 AHAF CCCCC1=CCCN(CCCC)C1 2356811971 BRNSCTYXFGOKDU-UHFFFAOYSA-N 195.350 3.609 0 1 AHAF CC[C@@]1(C)CCC[C@H](C)C1 102191368 YLZKVXHQMPWDBJ-UWVGGRQHSA-N 140.270 3.613 0 1 AHAF CCCCCCc1nc(C)c(CC)o1 32163578 GMYPXSDTCUYNAF-UHFFFAOYSA-N 195.306 3.668 0 1 AHAF endogenous,in-man CCCC[C@H]1CC[C@H]2CCC[C@@H](C)N12 13380558 HFUFMWLNHRIKMV-FRRDWIJNSA-N 195.350 3.582 0 1 AHAF CCC[C@@H]1CCC[C@H]2CCC[C@H](C)N12 211229171 XWIGNCVWEVRDAL-YNEHKIRRSA-N 195.350 3.582 0 1 AHAF CC[C@@H](c1ccccc1)c1cccnc1 103180818 SGSKDZFWDKXWMS-AWEZNQCLSA-N 197.281 3.624 0 1 AHAF C[C@H](/C=C/c1cccc(Cl)c1)N=O 169722623 HAEWYOZKEIWGON-HQZHTGGTSA-N 195.649 3.508 0 1 AHAF CCCCCc1nc(C)c(CCC)o1 95619767 WRHMTMNWZFCCEM-UHFFFAOYSA-N 195.306 3.668 0 1 AHAF endogenous,in-man C[C]1C=CC(C)=CN1Cc1ccccc1 2356821016 JWVPUVRDDABSGR-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF CCCC[C@H]1CC[C@@H]2CCC[C@@H](C)N12 13508848 HFUFMWLNHRIKMV-AGIUHOORSA-N 195.350 3.582 0 1 AHAF CCCCCC=CCC=CCCCO 2356549110 RJYCGBIUZZJVLQ-UHFFFAOYSA-N 196.334 3.842 0 1 AHAF C=Cc1ccc2c(c1)C=CC(C)(C)O2 15121236 IGPYBWWHHSNJDY-UHFFFAOYSA-N 186.254 3.514 0 1 AHAF C/C(=C/c1ccccc1)c1cccnc1 472780210 ADHCWASZWROTMH-BENRWUELSA-N 195.265 3.642 0 1 AHAF CC[C]1C=CN(Cc2ccccc2)C=C1 2356822713 PMZGVNYJNSZQBM-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF C/C=C/C=C\C=C\C=C\CC 137518277 RLHVMWVVYJDSHS-JAKSIRFRSA-N 148.249 3.641 0 1 AHAF C/C=C(/c1ccccc1)c1cccnc1 472780894 YTKSUPBPLIJKCY-VVHNFQOZSA-N 195.265 3.533 0 1 AHAF CCC[C@H]1CCC[C@@H](C)C1 88242668 HFHJBWYDQAWSIA-ZJUUUORDSA-N 140.270 3.613 0 1 AHAF C/C=C\C=C/C=C\C=C/CC 199640299 RLHVMWVVYJDSHS-AWFDZXINSA-N 148.249 3.641 0 1 AHAF C[C@@H]1CC[C@@H]2C=CC[C@@H]3[C@@H]([C@H]12)C3(C)C 2356673196 IHQUEBHATOOKPN-MLGHIDQZSA-N 190.330 3.881 0 1 AHAF CC=C(C)C=CCC(C)C 2356389253 NXFMFYVNTLULFW-UHFFFAOYSA-N 138.254 3.555 0 1 AHAF CC1=CC=C2C(C)(C)CC=C[C@@]12C 85967184 XOFDOXJFXCEFDE-ZDUSSCGKSA-N 174.287 3.865 0 1 AHAF endogenous,in-man CC[C@@H](C)CC=CC(C)C 2356345565 UUHFPYZUZFHRJP-SNVBAGLBSA-N 140.270 3.635 0 1 AHAF CCC[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C 2356489400 WITOAKKBBDHCCW-SRVKXCTJSA-N 196.334 3.674 0 1 AHAF c1ccc(-c2cs[s+]c2)cc1 6018615 MYOKJFZNDZECKA-UHFFFAOYSA-N 179.289 3.758 0 1 AHAF CCCCCC=CCCC=CC(=O)O 2356635987 RFHKVLKBWQIQDY-UHFFFAOYSA-N 196.290 3.544 0 1 AHAF Cc1ssc(=S)c1Cl 36489876 WISDMDNCRWWYNY-UHFFFAOYSA-N 182.722 3.501 0 1 AHAF C/C=C/C=C\C=C/C=C/CC 238774396 RLHVMWVVYJDSHS-PWQHZJQLSA-N 148.249 3.641 0 1 AHAF CC[C@@H]1CCCC(C)(C)C1 102191353 GPQOPWVKNFRPTL-SECBINFHSA-N 140.270 3.613 0 1 AHAF c1nc2cscc2c2cscc12 480992 VNPZQSJXQLQIOC-UHFFFAOYSA-N 191.280 3.511 0 1 AHAF C[C@@H]1CC[C@@H]2C=CC[C@@H]3[C@@H]([C@@H]12)C3(C)C 2356673195 IHQUEBHATOOKPN-FHUSYTEZSA-N 190.330 3.881 0 1 AHAF CC[C@H](c1ccccc1)c1cccnc1 103180820 SGSKDZFWDKXWMS-CQSZACIVSA-N 197.281 3.624 0 1 AHAF C/C(=C\c1cccc(C)c1)[C@H](C)N=O 169722614 ODGQHZRCZMYOFM-UQSGXBNBSA-N 189.258 3.553 0 1 AHAF CCC[C@@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C 2356489401 WITOAKKBBDHCCW-TUAOUCFPSA-N 196.334 3.674 0 1 AHAF CCCC=C1CCCCC1 81145133 DVJPAIYXIZTKPM-UHFFFAOYSA-N 138.254 3.677 0 1 AHAF biogenic,in-vitro CCc1cccc2c(C)c(C)c(C)nc12 238765010 SNCXWIWHVZEWDM-UHFFFAOYSA-N 199.297 3.722 0 1 AHAF CCCC[C@H]1C=CCC=CC1 71614426 IRKYSUMPMNRVDS-LLVKDONJSA-N 150.265 3.699 0 1 AHAF CCC1=C(C)C[C@H](C)[C@H](CC)O1 13458403 DCFJGGUMNKFZSD-WPRPVWTQSA-N 168.280 3.505 0 1 AHAF CCCCCCc1nc(CC)c(C)o1 95619768 NIFNHMMYQSGDQZ-UHFFFAOYSA-N 195.306 3.668 0 1 AHAF endogenous,in-man CC1(C)CCCc2c(F)cc(F)cc21 103192477 NBAFASLLENWSII-UHFFFAOYSA-N 196.240 3.579 0 1 AHAF CC[C@@H](C)/C=C\C=C(C)C 111348186 YDPXEIXLONTGCJ-BJPMOSCESA-N 138.254 3.555 0 1 AHAF CCC=CCC1=CC=CCC1 2356639015 AIELHXXAVIMENK-UHFFFAOYSA-N 148.249 3.619 0 1 AHAF CCCC=CCCCCCCC(=O)O 2356527916 OZKLKDKGPNBGPK-UHFFFAOYSA-N 198.306 3.768 0 1 AHAF CC1=C=CCCC/C(C)=C/CC1 238760242 FPMSSGHBDDZFSO-ZRDIBKRKSA-N 162.276 3.998 0 1 AHAF Cc1scc2c1CCCC2(C)C 238747430 XCCWHMVCWSLDGH-UHFFFAOYSA-N 180.316 3.670 0 1 AHAF C1=CC2=Nc3ccccc3SC2=CC1 34870133 FIICCGOYRVMEPV-UHFFFAOYSA-N 199.278 3.709 0 1 AHAF in-vitro CCC[C@@H]1C(=O)[C@H](C(C)C)CC[C@H]1C 2356489403 WITOAKKBBDHCCW-WOPDTQHZSA-N 196.334 3.674 0 1 AHAF CC=CCCCCCCCCCO 2356477826 JLQAHGGMRAJUMJ-UHFFFAOYSA-N 184.323 3.676 0 1 AHAF C[C@@H]1CC[C@@H]2[C@@H](CCC[C@H]2C)C1 231226000 SXLVBBLVYUOSKX-WYUUTHIRSA-N 166.308 3.859 0 1 AHAF CC=CC=CCCCCC 2356686092 RMWHYWJWLBDARH-UHFFFAOYSA-N 138.254 3.699 0 1 AHAF C[C@H](/C=C/c1ccc(Cl)cc1)N=O 169722617 LBCROBPMCWJECQ-UFUPEUMYSA-N 195.649 3.508 0 1 AHAF C/C(=C\c1cccc(C)c1)[C@@H](C)N=O 169722613 ODGQHZRCZMYOFM-RJCSOLBVSA-N 189.258 3.553 0 1 AHAF C[C@@H]1CC=C(Cc2ccccc2)CC1 43335465 SHZZQBOVKXENLY-GFCCVEGCSA-N 186.298 3.976 0 1 AHAF C/C=C(C)/C=C/CC(C)C 111344889 NXFMFYVNTLULFW-SOYUKNQTSA-N 138.254 3.555 0 1 AHAF C[C@@H](/C=C/c1cccc(Cl)c1)N=O 169722622 HAEWYOZKEIWGON-GJIOHYHPSA-N 195.649 3.508 0 1 AHAF CCC1=CN(Cc2ccccc2)[CH]C=C1 2356822750 AFBBLCPIWOAYPD-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF CC[C@@H](C)C=CC=C(C)C 2356448303 YDPXEIXLONTGCJ-SNVBAGLBSA-N 138.254 3.555 0 1 AHAF C[C@@H]1CC[C@@H]2C=CC[C@@H]3[C@H]([C@H]12)C3(C)C 2356673197 IHQUEBHATOOKPN-NZEXEKPDSA-N 190.330 3.881 0 1 AHAF CC/C(C)=C/CC=C(C)C 81223558 LQJJRPLOVQYMPJ-CSKARUKUSA-N 138.254 3.699 0 1 AHAF C[C@@H]1CCC[C@]2(C)CCC=C[C@@H]12 2356628828 HDVGBFCTHLFNEE-WOPDTQHZSA-N 164.292 3.779 0 1 AHAF C/C(=C\c1ccc(Cl)cc1)CN=O 169722619 BIIHQWAOCUMBEQ-SOFGYWHQSA-N 195.649 3.510 0 1 AHAF C=COCC=C(C)CCC=C(C)C 2356329213 YBKJFYRRNMFOPP-UHFFFAOYSA-N 180.291 3.839 0 1 AHAF CCCC=CCCCCC 2356329103 SOVOPSCRHKEUNJ-UHFFFAOYSA-N 140.270 3.923 0 1 AHAF CC(C)[C@H](C)C(C)(C)P(C)(C)=O 5733442 QVUOCBYSYIICNY-VIFPVBQESA-N 190.267 3.680 0 1 AHAF C/C=C\C=C/C=C/C=C/CC 137518129 RLHVMWVVYJDSHS-SYKVOYLKSA-N 148.249 3.641 0 1 AHAF C[C@@H]1CC[C@@H]2C(C)(C)CC=C[C@]2(C)O1 38654923 IVTQSEFLDHBCDZ-WZRBSPASSA-N 194.318 3.546 0 1 AHAF CCCC/C=C/C1CC=CC1 81172420 BRHODWILXVSFKE-VMPITWQZSA-N 150.265 3.699 0 1 AHAF CC[C@H](C)C/C=C/C(C)C 111348145 UUHFPYZUZFHRJP-FGEFZZPRSA-N 140.270 3.635 0 1 AHAF in-vitro C/C=C(\c1ccccc1)c1cccnc1 103180832 YTKSUPBPLIJKCY-JLZUIIAYSA-N 195.265 3.533 0 1 AHAF CCCCCC=CC[C@H]1CCCC1=O 2356482563 QHEUOYOHVATZEB-LBPRGKRZSA-N 194.318 3.882 0 1 AHAF CC1=C2C=CCC[C@H](C)[C@H]2CC1 85944089 WLTLKQLUBPNLAM-JOYOIKCWSA-N 162.276 3.699 0 1 AHAF Cc1cc(C2CCC2)nc2ccccc12 96901023 YQOTUHCYDDOIKE-UHFFFAOYSA-N 197.281 3.811 0 1 AHAF CC[C@H](N=O)/C(C)=C/c1cccs1 169723642 KWDFITPUCBENQZ-JARNTUPDSA-N 195.287 3.696 0 1 AHAF CCC[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C 238767263 WITOAKKBBDHCCW-SDDRHHMPSA-N 196.334 3.674 0 1 AHAF CCCc1cccc2c(C)cc(C)nc12 238781274 RGQLTUILFDZRGO-UHFFFAOYSA-N 199.297 3.804 0 1 AHAF CCC=CCCCCCCCCO 2356419067 GJNNIRNIXNLOJP-UHFFFAOYSA-N 184.323 3.676 0 1 AHAF CC1=CC[C@@H]2C(=C1)[C@@H](C)CC[C@H]2C 2356713750 QYMJEDICQGKENH-WOPDTQHZSA-N 176.303 3.945 0 1 AHAF C[C@H]1CCC[C@@]2(C)CCC=C[C@H]12 62610993 HDVGBFCTHLFNEE-QJPTWQEYSA-N 164.292 3.779 0 1 AHAF in-vitro c1coc(-c2coc3ccccc23)c1 137446315 KRYOLXSRSWOYOX-UHFFFAOYSA-N 184.194 3.693 0 1 AHAF CCCCC1=CN(CCCC)CC=C1 2356866695 WGWNAHXXOFYLDO-UHFFFAOYSA-N 193.334 3.732 0 1 AHAF CC/C=C\C1=C2C[C@H](C)CN=C2CC1 33755084 NSNMNJUDJJAUJI-LWTINBJPSA-N 189.302 3.524 0 1 AHAF CC[C@H]1CCCC(C)(C)C1 102191358 GPQOPWVKNFRPTL-VIFPVBQESA-N 140.270 3.613 0 1 AHAF CC1=C[C@@H]2CCC=C(C)[C@@H]2CC1 231146790 RTXHUVASCRYXHL-RYUDHWBXSA-N 162.276 3.699 0 1 AHAF C=CC(C)=CCCC=C(C)C 2356482275 KKOMDCHXUFZCPD-UHFFFAOYSA-N 150.265 3.865 0 1 AHAF CC1=CC[C@@H]2C(=C1)[C@@H](C)CC[C@@H]2C 2356713747 QYMJEDICQGKENH-SRVKXCTJSA-N 176.303 3.945 0 1 AHAF CCCCc1cccc2[nH]cc(C)c12 96018582 PYFMJAVTPGWVAT-UHFFFAOYSA-N 187.286 3.819 0 3 AHAF C=COC(=O)[C@](C)(CC)CCC(C)C 141865233 MFGZFJKMDLWEHE-GFCCVEGCSA-N 198.306 3.526 0 1 AHAF C/C=C/C=C/C=C/C=C\CC 137517897 RLHVMWVVYJDSHS-FJRGWBQQSA-N 148.249 3.641 0 1 AHAF C[C@H]1CCC[C@@]2(C)CCC=C[C@@H]12 64634148 HDVGBFCTHLFNEE-SDDRHHMPSA-N 164.292 3.779 0 1 AHAF in-vitro CC[C@@H]1Cc2ccc(C(C)C)c(O)c21 222123159 XTCMBBGMRGEWRA-SECBINFHSA-N 190.286 3.565 0 1 AHAF CC[C@@H](C)C/C=C/C(C)C 111348141 UUHFPYZUZFHRJP-VQCYPWCPSA-N 140.270 3.635 0 1 AHAF in-vitro CCCCCC[C@H](CC)OCC 33833074 HUKVDGHSQKZLPS-NSHDSACASA-N 172.312 3.772 0 1 AHAF C(=Cc1ccccc1)=Cc1ccco1 238767250 FURJBIIWGLKKIO-UHFFFAOYSA-N 182.222 3.605 0 1 AHAF C=CC(C)=CCCC(C)C 2356547037 WUIFRGYQELQKDN-UHFFFAOYSA-N 138.254 3.555 0 1 AHAF CC/C=C/CC1=CC=CCC1 85772057 AIELHXXAVIMENK-HWKANZROSA-N 148.249 3.619 0 1 AHAF Fc1cccc(/C=C/c2ccccc2)c1 114423639 NUAGVTUKHLNXKJ-MDZDMXLPSA-N 198.240 3.996 0 1 AHAF C/C=C\C=C/C=C/C=C\CC 135754620 RLHVMWVVYJDSHS-BDFSQKFJSA-N 148.249 3.641 0 1 AHAF CC=CC=CC=CC=CCC 2356593633 RLHVMWVVYJDSHS-UHFFFAOYSA-N 148.249 3.641 0 1 AHAF CC1=CC[C@@H]2C(=C1)[C@H](C)CC[C@@H]2C 2356713748 QYMJEDICQGKENH-TUAOUCFPSA-N 176.303 3.945 0 1 AHAF Cc1cc(C)c2c(c1)C(C)(C)CCC2 90376396 MRKWHKGMTKIEID-UHFFFAOYSA-N 188.314 3.917 0 1 AHAF CC1=CC[C@@H]2C(=C1)[C@H](C)CC[C@H]2C 2356713749 QYMJEDICQGKENH-UTUOFQBUSA-N 176.303 3.945 0 1 AHAF CCC=CC1=C2C[C@@H](C)CN=C2CC1 2356581868 NSNMNJUDJJAUJI-SNVBAGLBSA-N 189.302 3.524 0 1 AHAF C/C=C(\C)C1(C)CCCC1 169622771 AGIVRYRAKLJNMU-RUDMXATFSA-N 138.254 3.533 0 1 AHAF CC1=C=CCCCC(C)=CCC1 2356689915 FPMSSGHBDDZFSO-UHFFFAOYSA-N 162.276 3.998 0 1 AHAF Fc1ccccc1/C=C/c1ccccc1 136819065 FMGVTMQBJISCFC-ZHACJKMWSA-N 198.240 3.996 0 1 AHAF C[C@@H]1CCc2c1ssc2=S 34016981 XOKGRDUFPUVMEI-SCSAIBSYSA-N 188.342 3.589 0 1 AHAF CC1=CC[C@@](C)(C(C)C)CC1 85646412 SVANOSUTNCYVAT-LLVKDONJSA-N 152.281 3.779 0 1 AHAF biogenic,in-vitro CC(C)[C@@H](C)C(C)(C)P(C)(C)=O 1613080 QVUOCBYSYIICNY-SECBINFHSA-N 190.267 3.680 0 1 AHAF O=NC1c2ccccc2-c2ccccc21 169691286 ZPZWLJWWHAWKJM-UHFFFAOYSA-N 195.221 3.523 0 1 AHAF CCC[C@H](C)C1CCCC1 78230788 ZXIYMCGSSPHRBV-VIFPVBQESA-N 140.270 3.613 0 1 AHAF in-vitro CC[C@@H](C)C=CC=CCc1ccc[nH]1 2356753355 RELVCHCEXWJMHA-GFCCVEGCSA-N 189.302 3.716 0 1 AHAF C[C@H]1CC=C(Cc2ccccc2)CC1 43335463 SHZZQBOVKXENLY-LBPRGKRZSA-N 186.298 3.976 0 1 AHAF CC[C@H]1Cc2ccc(C(C)C)c(O)c21 222123217 XTCMBBGMRGEWRA-VIFPVBQESA-N 190.286 3.565 0 1 AHAF CC/C=C/C=C\CCCCCC(=O)O 33822106 DAOYHEHYLCLGOY-ICWBMWKASA-N 196.290 3.544 0 1 AHAF CCCCCC=CC[C@@H]1CCCC1=O 2356482562 QHEUOYOHVATZEB-GFCCVEGCSA-N 194.318 3.882 0 1 AHAF C=C/C=C/c1c(C)ccc(C)c1C 85972748 CBIAGJZZVUQDOC-VOTSOKGWSA-N 172.271 3.811 0 1 AHAF in-vitro,metabolite CC[C@H](N=O)/C(C)=C/c1ccsc1 169723646 MTERIVIYUVDTBU-PCGIRMHASA-N 195.287 3.696 0 1 AHAF Cc1ccc2c(c1C)CC(C)(C)CC2 85925374 XWGNHRWJEOBGSZ-UHFFFAOYSA-N 188.314 3.818 0 1 AHAF C[C@H]1C=C[C@@H](C(C)(C)C)CC1 1656073 GLVKGYRREXOCIB-VHSXEESVSA-N 152.281 3.635 0 1 AHAF Cc1cccc2c1C=CCC2(C)C 230878335 HUXNLKAQKLGSAF-UHFFFAOYSA-N 172.271 3.690 0 1 AHAF in-vitro CCC1=CC2=C(C)CCC2=CC=C1 238756511 PMRJYBALQVLLSJ-UHFFFAOYSA-N 172.271 3.929 0 1 AHAF C[C@H]1CCc2c1ssc2=S 34016982 XOKGRDUFPUVMEI-BYPYZUCNSA-N 188.342 3.589 0 1 AHAF CC[C@@H](C)/C=C/[C@@H](C)C(C)C 137625062 BPHPRVXZLWQTOR-QSNNZYTBSA-N 154.297 3.881 0 1 AHAF CCC[C@H]1CCC[C@H](C)C1 88242669 HFHJBWYDQAWSIA-UWVGGRQHSA-N 140.270 3.613 0 1 AHAF C[C@@H]1CC[C@@H]2C=CC[C@@H]3[C@H]([C@@H]12)C3(C)C 2356673198 IHQUEBHATOOKPN-RXGFPQBGSA-N 190.330 3.881 0 1 AHAF CCC=CCCCCCCCC(=O)O 2356669504 FKLSONDBCYHMOQ-UHFFFAOYSA-N 198.306 3.768 0 1 AHAF CC1=C2C=CCC[C@H](C)[C@@H]2CC1 85944086 WLTLKQLUBPNLAM-CABZTGNLSA-N 162.276 3.699 0 1 AHAF Cc1cc2ccc3c(c2s1)CCC3 238775508 VSNVURBOWNKWNK-UHFFFAOYSA-N 188.295 3.698 0 1 AHAF CC1=C2C=CCC[C@]2(C)CCC1 85908143 SYDHZVHOOCXZMB-GFCCVEGCSA-N 162.276 3.843 0 1 AHAF CC=C(c1ccccc1)c1cccnc1 1857742476 YTKSUPBPLIJKCY-UHFFFAOYSA-N 195.265 3.533 0 1 AHAF CC[C@]1(C)CC[C@H](C)CC1 169622770 JUJZODUQWZZPDO-MGCOHNPYSA-N 140.270 3.613 0 1 AHAF CC[C@@H](N=O)/C(C)=C/c1cccs1 169723641 KWDFITPUCBENQZ-QROSGCPLSA-N 195.287 3.696 0 1 AHAF CCCCC=CC1CC=CC1 2356559428 BRHODWILXVSFKE-UHFFFAOYSA-N 150.265 3.699 0 1 AHAF CCCCc1nc(C)c(CCCC)o1 95619766 GJYCWEFBUWYVBX-UHFFFAOYSA-N 195.306 3.668 0 1 AHAF endogenous,in-man CCc1c(C)c(C)nc2c(C)cccc12 149478563 FOYXALRSOUKWEJ-UHFFFAOYSA-N 199.297 3.722 0 1 AHAF C=CC=CC=CCC=CCC 2356601110 JXRWPVZILDJGFO-UHFFFAOYSA-N 148.249 3.641 0 1 AHAF CC(=O)CC=C(C)CCC=C(C)C 2356845964 OJERVTGBPHDZJG-UHFFFAOYSA-N 180.291 3.658 0 1 AHAF CCCc1cccc2cc(C)c(C)nc12 149480961 ULPXCSOEYMQQJT-UHFFFAOYSA-N 199.297 3.804 0 1 AHAF CC[C@]1(C)CCC[C@H](C)C1 102191365 YLZKVXHQMPWDBJ-VHSXEESVSA-N 140.270 3.613 0 1 AHAF CC[C@@H](C)/C=C/C=C(C)C 111348188 YDPXEIXLONTGCJ-QEHWCHDUSA-N 138.254 3.555 0 1 AHAF C[C@H]1CC[C@@H]2C(C)(C)CC=C[C@]2(C)O1 38654926 IVTQSEFLDHBCDZ-LOWVWBTDSA-N 194.318 3.546 0 1 AHAF in-vitro CC[C@H](C)C=CC=CCc1ccc[nH]1 2356753356 RELVCHCEXWJMHA-LBPRGKRZSA-N 189.302 3.716 0 1 AHAF CC[C@@H](N=O)/C(C)=C/c1ccsc1 169723645 MTERIVIYUVDTBU-QEHWCHDUSA-N 195.287 3.696 0 1 AHAF CC/C=C/c1ccc2ccccc2n1 1553100 UMWRFPRAPZMEPQ-XVNBXDOJSA-N 183.254 3.658 0 1 AHAF CCCCC[C@@H]1C=CC=CC1 59229608 PPCHPNONKYLBQT-LLVKDONJSA-N 150.265 3.699 0 1 AHAF CCC[C@@H]1CCC[C@@H](C)C1 88242670 HFHJBWYDQAWSIA-NXEZZACHSA-N 140.270 3.613 0 1 AHAF CC/C=C/C1=C2C[C@H](C)CN=C2CC1 14684251 NSNMNJUDJJAUJI-YEZKRMTDSA-N 189.302 3.524 0 1 AHAF CC/C=C\CC1=CC=CCC1 224728297 AIELHXXAVIMENK-HYXAFXHYSA-N 148.249 3.619 0 1 AHAF c1cncc(C2CCCCCCC2)c1 299827378 ZRZZFUDORMLHAC-UHFFFAOYSA-N 189.302 3.910 0 1 AHAF CC[C@]1(C)CCC[C@@H](C)C1 102191375 YLZKVXHQMPWDBJ-NXEZZACHSA-N 140.270 3.613 0 1 AHAF C/C(=C\c1ccccc1)c1cccnc1 103180826 ADHCWASZWROTMH-ZRDIBKRKSA-N 195.265 3.642 0 1 AHAF CC[C@H](C)C=CC=C(C)C 2356448302 YDPXEIXLONTGCJ-JTQLQIEISA-N 138.254 3.555 0 1 AHAF CC[C@H](C)/C=C/[C@H](C)C(C)C 137625217 BPHPRVXZLWQTOR-IJUHFESZSA-N 154.297 3.881 0 1 AHAF CC1=CCC=CC2=C1CC[C@@H]2C 231222538 QOXYDBYDOMCGHM-JTQLQIEISA-N 160.260 3.619 0 1 AHAF CC1=C2C=CCC[C@@H](C)[C@@H]2CC1 85944084 WLTLKQLUBPNLAM-SKDRFNHKSA-N 162.276 3.699 0 1 AHAF CC1=CC=C2C(C)(C)CC=C[C@]12C 85967179 XOFDOXJFXCEFDE-CYBMUJFWSA-N 174.287 3.865 0 1 AHAF endogenous,in-man CC(=Cc1ccccc1)c1cccnc1 1857742469 ADHCWASZWROTMH-UHFFFAOYSA-N 195.265 3.642 0 1 AHAF CN(C)CCCCCC1CCCCC1 13736092 GELRCLKVOPWJBW-UHFFFAOYSA-N 197.366 3.689 0 1 AHAF CCC[C@@H](C)C1CCCC1 78230785 ZXIYMCGSSPHRBV-SECBINFHSA-N 140.270 3.613 0 1 AHAF in-vitro C=C/C(C)=C\CCC=C(C)C 138265300 KKOMDCHXUFZCPD-LUAWRHEFSA-N 150.265 3.865 0 1 AHAF CC[C@H](C)CC=CC(C)C 2356345564 UUHFPYZUZFHRJP-JTQLQIEISA-N 140.270 3.635 0 1 AHAF CC[C@H](C)/C=C/[C@@H](C)C(C)C 137625098 BPHPRVXZLWQTOR-IAYMVZNDSA-N 154.297 3.881 0 1 AHAF C/C=C/C(C)=C/C(C)=C/CC 169622538 TZSBLOZYIXZKCN-MROCENOWSA-N 150.265 3.865 0 1 AHAF CCCc1ccc(CC)cc1C 195787597 QZOKDOGCQJHJPL-UHFFFAOYSA-N 162.276 3.510 0 1 AHAF C/C=C\C=C\C=C\C=C/CC 137518198 RLHVMWVVYJDSHS-LNTILHGRSA-N 148.249 3.641 0 1 AHAF C[C]1C=CN(Cc2ccccc2)C=C1C 2356853233 MNTCVOKGGHPQOX-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF C/C=C/C=C\C=C\C=C/CC 85976866 RLHVMWVVYJDSHS-QHQAVBADSA-N 148.249 3.641 0 1 AHAF CCCCC=CCCCCCC(=O)O 2356449462 MZNHSVOKYCWLPQ-UHFFFAOYSA-N 198.306 3.768 0 1 AHAF Cc1cc(C)c2c(c1)Cc1ccccc1-2 79185641 IZKNKECDZNTRKA-UHFFFAOYSA-N 194.277 3.875 0 1 AHAF c1cc2c(ncc3cscc32)s1 1620559 XHAOANVTULCZQL-UHFFFAOYSA-N 191.280 3.511 0 1 AHAF CC[C@@]1(C)CCC[C@@H](C)C1 102191381 YLZKVXHQMPWDBJ-ZJUUUORDSA-N 140.270 3.613 0 1 AHAF CC1=CC(C)=CN(Cc2ccccc2)[CH]1 2356852393 GEEZYQVHLVHKEA-UHFFFAOYSA-N 198.289 3.514 0 1 AHAF CCC1=C(C)C[C@H](C)[C@@H](CC)O1 13458401 DCFJGGUMNKFZSD-WCBMZHEXSA-N 168.280 3.505 0 1 AHAF C[C@@H](/C=C/c1ccc(Cl)cc1)N=O 169722615 LBCROBPMCWJECQ-SGJFDWMWSA-N 195.649 3.508 0 1 AHAF C=COC(=O)[C@@](C)(CC)CCC(C)C 141865016 MFGZFJKMDLWEHE-LBPRGKRZSA-N 198.306 3.526 0 1 AHAF CC[C@@H](C)/C=C/[C@H](C)C(C)C 137625165 BPHPRVXZLWQTOR-SFEFJYQLSA-N 154.297 3.881 0 1 AHAF CCCC[C@@H]1C=CCC=CC1 59588898 IRKYSUMPMNRVDS-NSHDSACASA-N 150.265 3.699 0 1 AHAF biogenic,in-vitro CCCCCC[C@@H](CC)OCC 33833073 HUKVDGHSQKZLPS-LLVKDONJSA-N 172.312 3.772 0 1 AHAF biogenic,in-vitro C=C/C=C\C=C/C/C=C\CC 111342686 JXRWPVZILDJGFO-LJTOGPOVSA-N 148.249 3.641 0 1 AHAF CC/C(C)=C\CC=C(C)C 81223555 LQJJRPLOVQYMPJ-NTMALXAHSA-N 138.254 3.699 0 1 AHAF Cc1cc2cccc3oc(C)cc(n1)c23 45348411 ZGXKVKZNBGKVLU-UHFFFAOYSA-N 197.237 3.598 0 1 AHAF