smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1=C2C(=O)OC[C@@H](C)[C@@H]2CC1 14613106 BDXDSAWGUGHUQP-SFYZADRCSA-N 166.220 1.906 0 1 ADAF biogenic,in-vitro O=C1CCCN(C2CCCCC2)N1 28767092 DWNMXEYKDWWLQW-UHFFFAOYSA-N 182.267 1.446 0 1 ADAF C[C@@H]1C[C@@H]2SC=C[C@@H]2CN1 29039117 KITJLRGIMIMTAS-PRJMDXOYSA-N 155.266 1.614 0 1 ADAF CC1(C)OC(=O)c2c1ccnc2S 103253517 QINAEDATSUWLHG-UHFFFAOYSA-N 195.243 1.776 0 1 ADAF O=c1ccc2ccc3c(c2o1)CCO3 147428447 HXXQWWUDTDIDIR-UHFFFAOYSA-N 188.182 1.728 0 1 ADAF O=C1N[C@H]2[C@@H]1[C@@H]1C[C@@H]2c2ccccc21 169293992 RFRBOHOGWXBOAB-CHWFTXMASA-N 185.226 1.386 0 1 ADAF CC=C[C@@H](OC(C)=O)[C@@H]1CCC(=O)O1 2356645046 CZPOEHZDDLQDLE-BDAKNGLRSA-N 198.218 1.200 0 1 ADAF Cl[C@@H]1CNCCN1c1ccccc1 114977787 JQQKTEXFNXKDIQ-JTQLQIEISA-N 196.681 1.661 0 1 ADAF N[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 115994349 CRGOACNDJXEJHP-OEZYJKACSA-N 151.253 1.770 0 1 ADAF NCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2O 169363121 DGCFRHFPJKCHTG-GRGSRKJBSA-N 195.306 1.522 0 1 ADAF c1cncc(OC[C@H]2NC[C@@H]3C[C@H]23)c1 1911575835 HPZRKLOXXPCXBA-INTQDDNPSA-N 190.246 1.068 0 1 ADAF CC[C@@H](O)C=CC=CC=C[C@H](C)O 2356347746 XYWIZKBAYUGFKM-WDEREUQCSA-N 182.263 1.807 0 1 ADAF C[C@@H]1CCC[C@H]2CC(=O)O[C@@]2(C)O1 2356409860 UWIWTVMSDDWOMV-KHQFGBGNSA-N 184.235 1.855 0 1 ADAF COC(=O)N1N=C(C)N=N[C@@H]1C 40505053 YIOCJKUAKNKCDR-YFKPBYRVSA-N 170.172 1.200 0 1 ADAF COc1ccc([C@@H](N)N=O)cc1F 958527388 CDXKRLGVSBETNK-QMMMGPOBSA-N 184.170 1.558 0 1 ADAF CN(C)CC1=CC(C)(C)N(O)C1(C)C 27100224 HUHVBOIBXOBQRV-UHFFFAOYSA-N 198.310 1.736 0 1 ADAF COc1cccc2c1[C@@H]1C[C@@H](N)[C@@H]2C1 100681417 RVEWUKRGIUXYFV-FXBDTBDDSA-N 189.258 1.997 0 1 ADAF CSCCC(=N)P(O)O 169716023 QFZVFNKQSSUHPV-UHFFFAOYSA-N 167.170 1.013 0 1 ADAF C1NC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2[C@@H]2C[C@H]12 261189940 YTGWEXOSMYGVLX-UPMLMMEUSA-N 163.264 1.498 0 1 ADAF N[C@@H](Cc1nc2ccccc2[nH]1)N=O 957950698 PALNZUNMGLYJIX-MRVPVSSYSA-N 190.206 1.157 0 1 ADAF CCCC[C@@H]1CN=C(N)N1CCCC 12726826 IUNTZQCOOFTEJQ-SNVBAGLBSA-N 197.326 1.976 0 3 ADAF Cc1nc2c(c(C)c1O)CNC(=O)N2 96273210 XZTNTCYJBNABBM-UHFFFAOYSA-N 193.206 1.039 0 1 ADAF CCN1C[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1 137881807 KKVYBXVQERIFHZ-LMLFDSFASA-N 181.279 1.506 0 3 ADAF CC(C)(C)c1ncc2cnnc(O)n12 29408716 UCRHWRCMMAEKDY-UHFFFAOYSA-N 192.222 1.127 0 1 ADAF C=CC=C[C@@H]1OC[C@](O)(CCC)[C@H]1O 2356392004 LGVYGWVIDSBECZ-GARJFASQSA-N 198.262 1.020 0 1 ADAF CN1C(=O)CC[C@@]1(O)[C@H]1C=CC=CC1 1629983 IHAXSYUOUCADJF-GXSJLCMTSA-N 193.246 1.060 0 1 ADAF CC(=O)O[C@H]1CCN[C@H]2CCCC[C@@H]21 4143901 SHFBAWQUGPGEAL-DCAQKATOSA-N 197.278 1.470 0 1 ADAF CC1=C(C2CC2)O[C@@H]2CCCN2C1=O 39148402 ILJXACFPEYTPJK-SECBINFHSA-N 193.246 1.649 0 1 ADAF CNC12C[C@@H]3CC1C[C@@H](C3)C2 40834215 QBTYINCSCXTRCI-BQKDNTBBSA-N 151.253 1.785 0 1 ADAF c1ccc(-[n+]2c[nH]c3ncncc32)cc1 100994902 FQKCFGHHLWMSSS-UHFFFAOYSA-O 197.221 1.235 0 1 ADAF C[C@H]1CC(=O)[C@H]2O[C@H]1OC2(C)C 101284371 DGTMIYUIONXWPB-ARDNSNSESA-N 170.208 1.115 0 1 ADAF N[C@@H](N=O)c1cccnc1Cl 957611468 RYNFMGWHILROBQ-LURJTMIESA-N 171.587 1.459 0 1 ADAF CC(=CCO)CCCC(C)(C)O 2356403429 JFIQWLBNEDZWHF-UHFFFAOYSA-N 172.268 1.866 0 1 ADAF CC=CC1=C(Cl)[C@H](O)C[C@H]1O 2356722159 ZIZLIEMJMRKZTA-RNFRBKRXSA-N 174.627 1.181 0 1 ADAF Cn1cc2ccccc2cc1=N 334138871 IXOKFLQMLSIOLH-UHFFFAOYSA-N 158.204 1.658 0 1 ADAF CC=CC=C1C=C(C[C@@H](C)O)C(=O)O1 2356808530 YXGLHZDPYZEASC-MRVPVSSYSA-N 194.230 1.701 0 1 ADAF O=C(O)c1ccc([18F])cc1 102825858 BBYDXOIZLAWGSL-COJKEBBMSA-N 139.116 1.524 0 1 ADAF Oc1nccc2nc(C3CCC3)[nH]c12 586884505 NYCHIEFYDQYFPP-UHFFFAOYSA-N 189.218 1.931 0 1 ADAF Cc1c(F)ccc2nc(CCO)[nH]c12 586894512 JLBDVXJLOQSQFV-UHFFFAOYSA-N 194.209 1.545 0 1 ADAF CC[C@@]1(CN)C=C(C(C)C)NO1 958574809 KZQZSTUZUBZITE-VIFPVBQESA-N 170.256 1.169 0 1 ADAF Cc1c(O)cc(C[C@H](C)O)cc1O 2356328707 ZGYPPHPEZKVWET-LURJTMIESA-N 182.219 1.330 0 1 ADAF O=C1CC[C@H]2[C@H]3C=C[C@H](C3)[C@H]12 17378018 NDZKBCKGQBZZFM-ODHVRURNSA-N 148.205 1.788 0 1 ADAF CC(/C=C/C(N)=O)=C\[C@H](C)CC(=O)O 299861634 IMOQARKVTAXVLY-RZFOVTHESA-N 197.234 1.085 0 1 ADAF C=C=CCCCCC(=O)NCC(=O)O 1561528274 ZYCAEIRAAUWYJD-UHFFFAOYSA-N 197.234 1.089 0 1 ADAF N[C@H]1[C@H](c2cccnc2)[C@H]2CC[C@@H]1C2 1857599793 LOMLRBVYEJFUID-BSJXLVFVSA-N 188.274 1.922 0 1 ADAF CC1(C)O[C@@H]2CCC[C@H]1O2 15119702 CZXPPWHTHPJSCK-RNFRBKRXSA-N 142.198 1.690 0 1 ADAF C[C@H]1CC[C@@H]2CCOC(=O)[C@H]12 86053075 HVQDVKHZEKJXAZ-XLPZGREQSA-N 154.209 1.596 0 1 ADAF CN1C=CSCC1=N 140350604 BFPFFSYRVKXYMW-UHFFFAOYSA-N 128.200 1.113 0 1 ADAF CN1CCC[C@H]([C@H]2CCCN2C)C1 253780648 LGMQKWYKBNHSOY-WDEREUQCSA-N 182.311 1.422 0 1 ADAF N=Cc1coc2[nH]cnc12 2356298119 VBZDXNITIASHAN-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CCC=CC[C@H](O)CC(=O)OCC 2356657082 UIWVSNIRNXLEKC-VIFPVBQESA-N 186.251 1.657 0 1 ADAF O=[S@]1OCCN1c1ccccc1 15936635 SKTOHSXNBNWUOK-GFCCVEGCSA-N 183.232 1.102 0 3 ADAF C[C@@H]1CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@@H]12 33832016 DUQRVHURUWMFMN-SQXHDICFSA-N 170.252 1.633 0 1 ADAF biogenic,in-vitro Cc1ccccc1[C@@H](N)N=O 957756632 DZDCKNBVRCMURN-QMMMGPOBSA-N 150.181 1.719 0 1 ADAF C[C@@H](N=O)c1cc2c(cc1N)OCO2 957780574 JIUOFKCCSQNMQK-RXMQYKEDSA-N 194.190 1.825 0 1 ADAF c1ccc(-c2ccn3nnnc3n2)cc1 983355 WVSGMUZCHIZXHV-UHFFFAOYSA-N 197.201 1.186 0 3 ADAF CC1=C[C@@H]2[C@@H]3C[C@H]1OC(=O)[C@]23C 200019625 IJLJJAHRFJVXPZ-IBCQBUCCSA-N 164.204 1.514 0 1 ADAF CCN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@@]2(C)O1 13154313 KKVYBXVQERIFHZ-ZRUFSTJUSA-N 181.279 1.506 0 1 ADAF N=Cc1ncc2co[nH]c1-2 2356600392 KENFLGDKUWXDNK-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF C[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1 13373796 VKDMNNPYTXNZQZ-YQRQKROXSA-N 184.235 1.409 0 1 ADAF C[C@H]([C@@H]1CCOC1=O)C(F)(F)F 1857567511 AVOMKDGPPFMZQI-UHNVWZDZSA-N 182.141 1.748 0 1 ADAF C[C@@]12CCCC[C@]1(Cl)[N+]([O-])=[N+]2[O-] 25983888 OUNAPVVWLVCGJP-RQJHMYQMSA-N 190.630 1.741 0 1 ADAF CNc1nccn2c(C)cnc12 1857760616 OKCOHCUHEWFNOA-UHFFFAOYSA-N 162.196 1.079 0 1 ADAF CN1C(=O)CC[C@]1(O)[C@H]1C=CC=CC1 1629984 IHAXSYUOUCADJF-ONGXEEELSA-N 193.246 1.060 0 1 ADAF Cc1cncc([C@@H]2CN3CC[C@H]2C3)n1 13448214 RADOYUDOTJZTNO-VHSXEESVSA-N 189.262 1.204 0 1 ADAF Cc1cc(=O)n(C(=O)C(C)(C)C)o1 103291123 CPJLGZCIAVPUBB-UHFFFAOYSA-N 183.207 1.436 0 1 ADAF Cc1ccc([C@@H](C)[C@@H](C)O)oc1=O 2356798929 SZVFNJKDIZEIMR-JGVFFNPUSA-N 182.219 1.433 0 1 ADAF C/C=C/[C@H]1OC(=O)C(OC)=C1C 14696276 PZUYCBPAARZYQH-SMMXGFFBSA-N 168.192 1.408 0 1 ADAF O=C(O)[C@@H](CC1CCC1)[C@H]1CS1 1857633943 SATBRUMVAPRFBK-JGVFFNPUSA-N 186.276 1.993 0 1 ADAF C[C@@H]1OC[C@H](O)[C@H]2[C@@H]1CC[C@H]2C 2356687305 LFXAFIUJAUHZPU-MQIGXGKASA-N 170.252 1.428 0 1 ADAF CC(C)C(NC=N)=C(O)O 100389364 LATDVTBKFFZLNQ-UHFFFAOYSA-N 144.174 1.124 0 1 ADAF endogenous,in-vitro N[C@@H](N=O)c1ccc(F)cc1F 957641846 PZPJYWJJSHFKEQ-ZETCQYMHSA-N 172.134 1.689 0 1 ADAF CNc1cc2ccccc2[n+](C)c1 1772643380 RKLLJAVQDLJXPV-UHFFFAOYSA-N 173.239 1.706 0 1 ADAF Cc1cnc2c(n1)CCCC2 32189688 JSAHYTOSTYPFIJ-UHFFFAOYSA-N 148.209 1.664 0 1 ADAF CC1(C)[C@@H](C(N)=O)C1(Cl)Cl 103197122 RRHFFAFONLMRAD-GSVOUGTGSA-N 182.050 1.302 0 1 ADAF O=C(O)C/N=C/C=C/c1ccccc1 221874993 OIEAZXMKNNBICY-HCFISPQYSA-N 189.214 1.855 0 1 ADAF OCCc1nc2cc(Cl)cnc2[nH]1 586894559 LTVPNHAXLUDBMP-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF CC[C@@H](O)CC/C=C\C=C\C(=O)O 87530042 CZLRNRCUFGYQIA-MTISOVOOSA-N 184.235 1.735 0 1 ADAF in-vitro N[C@H](N=O)c1cccc(CN=O)c1 957756578 ARUOMWKFIJSPFR-MRVPVSSYSA-N 179.179 1.677 0 1 ADAF CC[C@@H](C)c1ncc2n(c1=O)CCC2 2356830995 JLBGOBGPJDDRBL-MRVPVSSYSA-N 192.262 1.703 0 1 ADAF Cc1cccc2nc3n(c12)C(=O)CC3 49073102 LARZMSKZGXUHTF-UHFFFAOYSA-N 186.214 1.931 0 1 ADAF CCCC=CC=CC(N)=O 2356500921 GSHDXSRSGKTAJL-UHFFFAOYSA-N 139.198 1.384 0 1 ADAF CC=C1C=C(C)[C@](C)(C(=O)O)OC1=O 2356625918 FIUFNZNVZDLYHQ-SNVBAGLBSA-N 196.202 1.279 0 1 ADAF N=Cc1nc2occc2[nH]1 2356651250 GOKPVLGGWIJWLF-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF C[C@@H]1Cc2[nH][nH]c(=O)c2[C@@H](C2CC2)O1 199212541 PKZASENZPPQQOK-MLUIRONXSA-N 194.234 1.115 0 3 ADAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C1)N(C)C2 101279007 FSBJEHDHWKZHJV-LPEHRKFASA-N 183.251 1.032 0 1 ADAF COc1cccc2c1[C@H](O)C[C@H](C)O2 2356324406 IKMJJUOTBFIXHX-JGVFFNPUSA-N 194.230 1.900 0 1 ADAF Cc1cc2c(s1)[C@@H](N)CC2=O 1651595 UNXFBRUXOQOGHF-LURJTMIESA-N 167.233 1.643 0 1 ADAF C[C@H]1CC[C@H]2[C@@H](C)COC(=O)[C@H]12 13480058 LSRNBGXEEKNZHN-XSPKLOCKSA-N 168.236 1.842 0 1 ADAF endogenous,in-man C[C@H]1C[C@@H](C)CC(CN)(CC(=O)O)C1 13779555 RITSSYUURQCBAD-SLHIUPAKSA-N 199.294 1.862 0 1 ADAF Fc1ccc(C2=C[C@H]3CC[C@H]2N3)cn1 102896522 GFCNZBCIABQRLQ-PSASIEDQSA-N 190.221 1.738 0 1 ADAF O=C(O)Sc1ccc(O)cc1O 58650549 MFTAINZKTCOZPX-UHFFFAOYSA-N 186.188 1.868 0 1 ADAF in-vitro CC1=C[C@@H]2[C@H](CC1)[C@@]2(C)CO 2356584931 XTKWHWITBUCBCZ-IVZWLZJFSA-N 152.237 1.971 0 1 ADAF C1=C(c2ccco2)[C@H]2CC[C@@H]1N2 73224386 OMOHAVZPKKCTCO-IONNQARKSA-N 161.204 1.797 0 1 ADAF Nc1ccnc2[nH]c(CC3CC3)nc12 587963408 NLYAZRPBWJJYOQ-UHFFFAOYSA-N 188.234 1.493 0 1 ADAF N=Cc1ccc2o[nH]nc1-2 2356524157 SFNWHYIGKUKGNS-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC1=N[C@@H]2CC(=O)[C@H]1[C@H](C)C2 4098590 XWZBTIGBVQYTRB-SHRPOTNHSA-N 151.209 1.445 0 1 ADAF in-vitro COc1c(C)oc(C)c1O 100198577 DFXVSSDSXIHULO-UHFFFAOYSA-N 142.154 1.611 0 1 ADAF in-vitro O=C(O)[C@@H]1CCNCC12CCCCC2 26396846 VOIHUGOAAZRCIX-VIFPVBQESA-N 197.278 1.631 0 1 ADAF O=c1nc(-c2cnccn2)ss1 95586581 MAIVEBIYFPBSFA-UHFFFAOYSA-N 197.244 1.022 0 1 ADAF N[C@@H]1[C@@H]2CC[C@@H]1c1c(O)cccc12 100699931 YDBIMCUNUPTQML-SOCHQFKDSA-N 175.231 1.694 0 1 ADAF O=C(O)Cn1c(O)csc1=S 169685194 JDNKNABNWKMQPN-UHFFFAOYSA-N 191.233 1.069 0 1 ADAF CC1=C[C@H]2[C@H]3C[C@H]1OC(=O)[C@@]23C 2356457218 IJLJJAHRFJVXPZ-WHQQTDPMSA-N 164.204 1.514 0 1 ADAF CC(C)(C)SC=CC(N)=O 2356561220 UTURRRPPLDSNSU-UHFFFAOYSA-N 159.254 1.517 0 1 ADAF CCc1nc(C2=CCCN(C)C2)no1 13820183 AAILKWZRLPBJRE-UHFFFAOYSA-N 193.250 1.351 0 1 ADAF O=C1[C@H]2CC[C@@H](C2)[C@@H]2CCCCN12 102756127 OYRZEPIOIUDCDU-GUBZILKMSA-N 179.263 1.797 0 1 ADAF N[C@H](COc1cccc(F)c1)N=O 957650958 XRSYBKHNRHFFPX-QMMMGPOBSA-N 184.170 1.256 0 1 ADAF c1cc(-c2cn[nH]c2)on1 2356283369 MOKYVJLXWBOGKG-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF CC[C@H](C)c1ccc(CO)c(=O)o1 2356807898 YGWDSGLEFHLHNC-ZETCQYMHSA-N 182.219 1.646 0 1 ADAF CCC1=CC[C@H](C(=O)O)C=C1 26247788 VMFFLLZZMWJPKN-MRVPVSSYSA-N 152.193 1.984 0 1 ADAF N=C(N)N1CC23CC4CC2(CC4C3)C1 103281775 WOGNJQUKVXFEBM-UHFFFAOYSA-N 191.278 1.002 0 1 ADAF N[C@@H](N=O)c1ccccc1 118741862 QSEMYHVWGAHCHM-ZETCQYMHSA-N 136.154 1.410 0 1 ADAF N[C@@H](CCc1ccccc1)N=O 958538206 LUKATNXQXUJRTI-SECBINFHSA-N 164.208 1.670 0 1 ADAF CNc1nc2ccccc2n2nccc12 1857753809 FANZQHAOYXOIEY-UHFFFAOYSA-N 198.229 1.924 0 1 ADAF C[C@@H]1CCC[C@H]2CC(=O)O[C@]2(C)O1 2356409862 UWIWTVMSDDWOMV-WEDXCCLWSA-N 184.235 1.855 0 1 ADAF C=CC=C[C@@H]1OC(=O)[C@H](CCC)[C@H]1O 2356788792 CLZDSPMLLVOAQE-KXUCPTDWSA-N 196.246 1.431 0 1 ADAF CC[C@H](C)c1nc2ccnc(N)c2[nH]1 587955263 GOQPMGTUKBKNLE-LURJTMIESA-N 190.250 2.054 0 1 ADAF C=Cc1cc2[nH]onc-2n1 2356563532 IDQPDTPWOXIETR-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CO[C@@H]1CC[C@@H]2C(=O)CCC[C@H]2O1 17176466 LDRNECIDYQWEOB-QNSHHTMESA-N 184.235 1.507 0 1 ADAF O=C1CN(Cc2ccccc2)N=N1 165588149 BKWHKXNOSLTDCT-UHFFFAOYSA-N 175.191 1.396 0 1 ADAF CC[C@]1(CN)C=C(C(C)C)NO1 958574808 KZQZSTUZUBZITE-SECBINFHSA-N 170.256 1.169 0 1 ADAF C[C@H]1CN2CCNCc3cccc1c32 1911571816 ZTIQJDFNBLWERZ-VIFPVBQESA-N 188.274 1.713 0 1 ADAF N=Cc1cc2n[nH]cc2o1 2356653622 MXWREVZSLXIBND-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC[C@@H](C)C(NC(C)=O)=C(O)O 69488602 MSSXZPZGNWDYSW-RXMQYKEDSA-N 173.212 1.454 0 1 ADAF endogenous,in-vitro O=c1[nH]c2c([nH]1)Nc1ccccc1C2 169712363 KJUYYKQUAHOVFL-UHFFFAOYSA-N 187.202 1.351 0 1 ADAF N[C@@H](N=O)c1cccc(O)c1 957756881 XOWRFFQRQCOPHZ-ZETCQYMHSA-N 152.153 1.116 0 1 ADAF N[C@@H]1C[C@H]2C[C@@H]1c1c(O)cccc12 26151389 KUBARCJNXNYAPD-BWVDBABLSA-N 175.231 1.694 0 1 ADAF CC1(C)O[C@]2(C)CCC(=O)[C@H]1O2 26644477 OTLFRLIFWKULII-VXNVDRBHSA-N 170.208 1.260 0 1 ADAF CC(=C/C(=O)O)/C=C(/Cl)C(=O)O 59207215 RPZYZLTUMGKDMA-YMDHRIDOSA-N 190.582 1.225 0 1 ADAF in-vitro CN=c1ccn(C)c2ccccc12 377844350 YJRKEDUUFPCPIO-UHFFFAOYSA-N 172.231 1.709 0 1 ADAF C=Cc1cc2n[nH]oc-2n1 2356284114 OAVQTNIVRBQGAL-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CCCc1c(O)ccc(O)c1C=O 2356620701 BZEUPWLVFWCNBV-UHFFFAOYSA-N 180.203 1.863 0 1 ADAF N=Cc1cc2[nH]occ-2n1 2356703083 LELRDRTVMKEEGA-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF C=CC=CC=C[C@@H](O)[C@H](C)O 2356569235 UFYPYMBVDNCACU-DTWKUNHWSA-N 154.209 1.027 0 1 ADAF C=CC=CC=C[C@@H](O)[C@@H](C)O 2356569237 UFYPYMBVDNCACU-RKDXNWHRSA-N 154.209 1.027 0 1 ADAF N[C@@H](N=O)c1ccc(Cl)nc1 957611471 XVJNIDKUCHYCFQ-LURJTMIESA-N 171.587 1.459 0 1 ADAF CC[C@H](C)/C(=C/C(=O)O)C(=O)OC 1857582128 KDTBTHVAJMXNRP-ZHURGCMGSA-N 186.207 1.217 0 1 ADAF c1c[nH]c(-c2ncon2)c1 2356283606 UUHLXUTYDKDDSI-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF C[C@H]1CN=C(N)c2sccc2O1 26310 TUOXPJFCQDMQOX-YFKPBYRVSA-N 182.248 1.234 0 1 ADAF in-vivo CC1(C)O[C@@]2(C)CC[C@H]1C(=O)O2 102966020 STDACQJNAMJPHU-RCOVLWMOSA-N 170.208 1.465 0 1 ADAF CN1C=C/C(=C/N=O)C(F)=C1 139704358 GOIFAGYTACLHFG-XQRVVYSFSA-N 154.144 1.907 0 1 ADAF Cc1cc(=O)n(C(=O)CC(C)(C)C)o1 103291127 MGFXWXGCMCBTFU-UHFFFAOYSA-N 197.234 1.826 0 1 ADAF CCC=C1C=N[C@H](C(=O)O)C1 2356699825 KTLGOFUVPVQNON-ZETCQYMHSA-N 153.181 1.251 0 1 ADAF CC1=CC(=O)N2CCC[C@H]2OCC1 2356720912 NLLHDNJQCBLYET-SNVBAGLBSA-N 181.235 1.302 0 1 ADAF CC(C)CCCN1CCN=C1N(C)C 15924631 JUUFSYMZTKCUMX-UHFFFAOYSA-N 197.326 1.656 0 3 ADAF O=C1CC[C@@H]2CC[C@@H]1C2 100117639 SXFPXZSENHPCSH-NKWVEPMBSA-N 124.183 1.766 0 1 ADAF CCC[C@H]1CC=C(C(=O)OCC)CN1 13823737 PBDLIDFHSGTPFH-JTQLQIEISA-N 197.278 1.638 0 1 ADAF C[C@@H]1CC[C@@H]2[C@H]1CN(C)C[C@]2(C)O 238778743 IWSQTJYWVSLKAO-YTWAJWBKSA-N 183.295 1.345 0 1 ADAF CC1=C[C@H](O)[C@](O)(C(C)C)C=C1 523042469 YFLPQUZICZNROE-VHSXEESVSA-N 168.236 1.251 0 1 ADAF biogenic CC(C)SC[C@H](CN)CC(=O)O 1857637400 SMGWNRICOOFHPG-ZETCQYMHSA-N 191.296 1.178 0 1 ADAF [NH]c1ccccc1 100078469 HSMPSHPWCOOUJH-UHFFFAOYSA-N 92.121 1.601 0 1 ADAF in-vitro N[C@H]1C[C@@H]2C[C@@H]1c1cc(O)ccc12 100681404 IXHRIMVEDCFTIZ-FZYJTZEISA-N 175.231 1.694 0 1 ADAF CC(C)[C@H]1Cn2ccc(O)c2C(=O)O1 2356798301 PCLNKAGIQVXJDP-MRVPVSSYSA-N 195.218 1.389 0 1 ADAF CCN(C)Cc1cnccc1F 26156869 DEWNPWIUGZKTJV-UHFFFAOYSA-N 168.215 1.672 0 1 ADAF NC[C@@]1(O)CC[C@H]2CCCC[C@H]2C1 84688235 MAFDQVWQNYKOJS-OUAUKWLOSA-N 183.295 1.667 0 1 ADAF Fc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28526643 HXLVTGLHDULKSB-SFYZADRCSA-N 177.222 2.000 0 1 ADAF COc1cccc2c1[C@@H]1C[C@@H]2C[C@@H]1N 100681278 RYBZYYNHNNJNNT-QNSHHTMESA-N 189.258 1.997 0 1 ADAF N=Cc1onc2[nH]ccc12 2356662555 WDDWSZOPOOUCNO-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF S=C(c1ccc[nH]1)N1CCOCC1 385706 ITFDKHFUOABTFE-UHFFFAOYSA-N 196.275 1.022 0 3 ADAF CC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2C 100805481 SEGNDTHRZAYKPQ-LPEHRKFASA-N 183.251 1.175 0 1 ADAF CC1(C)[C@@H]2C[C@H](O)[C@@H]1CCC2=O 102948550 YIQLJMHABDPHNX-OOZYFLPDSA-N 168.236 1.373 0 1 ADAF Fc1ccc(CNC2=NCCO2)cc1 103195316 FQYAHAARRZIJLP-UHFFFAOYSA-N 194.209 1.302 0 1 ADAF N=Cn1cc2cncc-2o1 2356672288 DKGLNXQPAPSVDV-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF CC[C@H]1Cc2[nH][nH]c(=O)c2[C@@H](CC)O1 199212689 QBGBKKNKDMNHKQ-POYBYMJQSA-N 196.250 1.505 0 3 ADAF COC(=O)N[C@H]1C=CCC[C@@H]1C(C)=O 8860563 WMPRJRDEQIXAKP-BDAKNGLRSA-N 197.234 1.266 0 1 ADAF Cc1ccc2c(c1)OCC(=O)N2O 196136424 CNIUZBCCNJJZSJ-UHFFFAOYSA-N 179.175 1.110 0 1 ADAF Cc1noc([C@]23CCCN(CC2)C3)n1 3783778 CJDIDAJELZCEBV-SNVBAGLBSA-N 193.250 1.115 0 1 ADAF CC1=C2COC[C@@H](C)[C@@H]2C[C@H]1O 13311196 ARNWFAZETRLOCG-KDILMLJESA-N 168.236 1.350 0 1 ADAF CS[C@@H]1CN2CCC1CC2 98209178 VJFXSWNDOLSMOC-MRVPVSSYSA-N 157.282 1.444 0 1 ADAF in-vitro NC(=S)c1ccnc(C2CC2)c1 1857765721 YKNHMCMLAKZBJA-UHFFFAOYSA-N 178.260 1.593 0 1 ADAF CCCC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2 26569176 XRZNGMKTXPZHBE-KXUCPTDWSA-N 197.278 1.613 0 1 ADAF CCNc1[nH]ccc2ncnc1-2 101193021 YTNZEKGQMWTXRV-UHFFFAOYSA-N 162.196 1.341 0 1 ADAF CCCCC/C=C/NC=O 118795540 MYXARUDSSRYXFR-VOTSOKGWSA-N 141.214 1.826 0 1 ADAF CC(=O)O[C@@H](C)N1CCCC[C@@H]1C 169315955 BDAJYXDJJHOYSE-IUCAKERBSA-N 185.267 1.770 0 1 ADAF CC[C@@](C)(N)CC[S@@](C)(=N)=O 209736868 ROCLWLHJSYAVQF-HQJQHLMTSA-N 178.301 1.180 0 1 ADAF CC(C)n1cc(C(=O)CF)cn1 473112505 FBYSAQUXVSAHSO-UHFFFAOYSA-N 170.187 1.616 0 1 ADAF COc1c(C)c(O)c(C)c(OC)c1O 15119456 KVGYSJPJYLXYPD-UHFFFAOYSA-N 198.218 1.732 0 1 ADAF N[C@@H](CCn1nccc1C1CC1)N=O 957982812 XHDCPTVNIDUEIE-SECBINFHSA-N 194.238 1.202 0 1 ADAF Cc1cccc2c1ccc[n+]2C 1772582566 UHALDURURREWQE-UHFFFAOYSA-N 158.224 1.973 0 1 ADAF c1cc(-c2ncc[nH]2)on1 2356410998 GKMRMHHCMRKYTH-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF N[C@@H]1[C@@H]2CC[C@@H]1c1cc(O)ccc12 100699945 NAOFMPIVMLVDMB-FXPVBKGRSA-N 175.231 1.694 0 1 ADAF CC(C)c1cc(=O)n(C(=O)N(C)C)o1 299871613 YWURRZCRGHWJKT-UHFFFAOYSA-N 198.222 1.094 0 1 ADAF N[C@@H]1CC[C@]2(O)c3ccccc3[C@@H]2C1 17220240 KLQPTACUKOGGIQ-ZHAHWJHGSA-N 189.258 1.483 0 1 ADAF COc1cccc(/C=C/NC(C)=O)c1 95598252 OYAZCGLMJNHSOI-VOTSOKGWSA-N 191.230 1.802 0 1 ADAF C1=C(c2cncnc2)C[C@@H]2CC[C@@H]1N2 100813427 YRPAYKLGUKJCAP-QWRGUYRKSA-N 187.246 1.384 0 1 ADAF c1cc([C@@H]2C[C@@H]3CC[C@@H]2N3)cnn1 101331103 NVXUDSHXCARICB-GUBZILKMSA-N 175.235 1.085 0 1 ADAF N[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]13 141772179 QHBXVCQWOXVNJK-MBGOZMDMSA-N 151.253 1.770 0 1 ADAF C[C@H]1CC[C@H]2[C@@H]1CN(C)C[C@]2(C)O 238737888 IWSQTJYWVSLKAO-VLEAKVRGSA-N 183.295 1.345 0 1 ADAF CCCN1C(=N)NCc2ccccc21 1772599453 CEAGRMSHXHKBRN-UHFFFAOYSA-N 189.262 1.941 0 1 ADAF C=CC=CC=C[C@H](O)[C@H](C)O 2356569236 UFYPYMBVDNCACU-IUCAKERBSA-N 154.209 1.027 0 1 ADAF C[C@H]1CSC(=O)[C@@H]1C 2356735979 WUWLYWVZWNQEMF-CRCLSJGQSA-N 130.212 1.532 0 1 ADAF N=C(CCc1ccccc1)P(O)O 169716020 YDYGVRIQAWAHCJ-UHFFFAOYSA-N 197.174 1.893 0 1 ADAF CCCc1cnc(C(=O)OC)nc1 238758215 QEJMBFZEGUIICO-UHFFFAOYSA-N 180.207 1.216 0 1 ADAF CCCC[C@H](O)C=CC=CC(=O)O 2356336577 LQLIXKNTFAWRFM-VIFPVBQESA-N 184.235 1.735 0 1 ADAF NC=Cc1c[nH]c2ccc(O)cc12 2356347092 JGSAFKIGYSSCAA-UHFFFAOYSA-N 174.203 1.803 0 1 ADAF CCC1=C(C)C(N)=C2CCN(C)[C]2N1 2356871699 MFKFAFDNTWBVPN-UHFFFAOYSA-N 192.286 1.311 0 1 ADAF O=C(O)C[C@]12CCCC[C@H]1CNC2 26397186 FGLMKKYBAZQANB-WPRPVWTQSA-N 183.251 1.241 0 1 ADAF c1ccc([C@@H]2CC3=NCCN3C2)cc1 39281912 KYWLFCARVWHWGW-LLVKDONJSA-N 186.258 1.888 0 1 ADAF Cc1cc([C@H]2CC[C@@H]3CC[C@@H]2N3)on1 100994779 OBXPPKAMRJPOCT-UTLUCORTSA-N 192.262 1.981 0 1 ADAF c1cc2c(cn1)[C@@H]1CC[C@@H]2N1 101097024 QWOTYADXDVZUOR-IUCAKERBSA-N 146.193 1.561 0 1 ADAF Cc1nccc2c1C(=O)OC2(C)C 103253524 NJLOVXJENXULDC-UHFFFAOYSA-N 177.203 1.796 0 1 ADAF NC12C3[C@H]4CC[C@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31 102845493 ABYQHYZEUZMTKM-GHCINSSHSA-N 175.275 1.626 0 1 ADAF N[C@@H](COc1cccc(F)c1)N=O 957650957 XRSYBKHNRHFFPX-MRVPVSSYSA-N 184.170 1.256 0 1 ADAF CCCCOc1ccc2nncn2n1 49051820 DQGPTVRQMMERTA-UHFFFAOYSA-N 192.222 1.303 0 1 ADAF CN1C[C@H]2C[C@@]2(c2ccccc2)C1 58541925 BRRQVOUOKJMALO-NEPJUHHUSA-N 173.259 1.890 0 1 ADAF CC=CC1=C(CCC(C)=O)COC1=O 2356718691 CYBXGUDOSRPABU-UHFFFAOYSA-N 194.230 1.785 0 1 ADAF CCN[C@@]12CC[C@@H](C1)C(C)(C)C2=O 1862695 OAJYRMXVFZZNSK-KWQFWETISA-N 181.279 1.744 0 1 ADAF CC/C=C/Cn1ccnc1 59193975 WITVYBGBVBKXRZ-ONEGZZNKSA-N 136.198 1.849 0 1 ADAF NCc1c(O)[nH]c2ccccc12 957950243 OGBGHWHXYMQAAA-UHFFFAOYSA-N 162.192 1.332 0 1 ADAF C/C=C/CCCC(=C=O)NCC(=O)O 1561528195 LBPORVCSBCFUSE-NSCUHMNNSA-N 197.234 1.123 0 1 ADAF CC(C)C[C@H](C(=O)O)[C@H]1CS1 1857637823 QMGPQFXPKGIUMG-NKWVEPMBSA-N 174.265 1.849 0 1 ADAF CC1=CC[C@@H]2[C@@H](C)C(=O)C[C@]12O 2356490071 VPXAKEICIWYNGX-MRTMQBJTSA-N 166.220 1.293 0 1 ADAF CC=CCC[C@]1(O)C[C@H](O)CCO1 2356491772 PGFGQZTWEGYCRM-NXEZZACHSA-N 186.251 1.203 0 1 ADAF Cc1cc(C2=C[C@@H]3CC[C@@H]2N3)on1 101200096 SLGZVZSKPWANIB-CBAPKCEASA-N 176.219 1.501 0 1 ADAF CCOC(=O)[C@@H]1CC[C@H]2CCCN12 2356669461 COAGHIPHGZGZTL-BDAKNGLRSA-N 183.251 1.176 0 1 ADAF CN1CCC[C@H]1Cc1cccnc1 26578619 BHRVTCUBWGGAAA-NSHDSACASA-N 176.263 1.718 0 1 ADAF C[C@H]1CCC[C@]12CCOC2=O 26721126 IDYXKZWAEUMDEE-CBAPKCEASA-N 154.209 1.740 0 1 ADAF in-vivo NC(=O)c1cssc1=S 28132356 OYADQOVCRQISQV-UHFFFAOYSA-N 177.275 1.638 0 1 ADAF C1=C[C@H]2N[C@@H]1c1cnccc12 28864665 TVUICQBXCFWNFY-BDAKNGLRSA-N 144.177 1.337 0 1 ADAF CCC[C@H]1C=C(C=CCO)C(=O)O1 2356621974 WWJYPRXNKYXREE-VIFPVBQESA-N 182.219 1.187 0 1 ADAF N[C@@H](N=O)c1ccc([C@@H](N)N=O)cc1 957756815 RPAHYKVFCGLZNC-YUMQZZPRSA-N 194.194 1.134 0 1 ADAF CN1CCC[C@H]([C@@H]2CCCN2C)C1 26826135 LGMQKWYKBNHSOY-QWRGUYRKSA-N 182.311 1.422 0 1 ADAF CC[C@@H](C)C(NC=O)=C(O)O 69488754 XZDISROGMHFIFW-RXMQYKEDSA-N 159.185 1.064 0 1 ADAF endogenous,in-vitro N[C@H](Cc1ccccc1)N=O 137904152 KBGKGMNNDWJCBD-QMMMGPOBSA-N 150.181 1.280 0 1 ADAF CC(C)[C@]12C=C[C@@](C)(O)[C@H]1C2 145910892 MSEVJTQZWWZGMP-OPRDCNLKSA-N 152.237 1.970 0 1 ADAF endogenous,in-man O=N/C=C1/C=CC=CN1CCC(=O)O 212905665 WYESWWQZQKMQGR-FPLPWBNLSA-N 194.190 1.454 0 1 ADAF COC(=O)C12CC([C@@H]3C[C@@H]31)[C@@H]1C[C@@H]12 17215314 TVNFRIGVJGPMLA-UZYLEOLRSA-N 178.231 1.452 0 1 ADAF c1cnc([C@@H]2CN3CCC[C@@H]2C3)cn1 40472006 WZBDXADSBWFSNX-NXEZZACHSA-N 189.262 1.286 0 1 ADAF CC(C)C[C@H]1C[C@@H](C(=O)O)C(=O)O1 95618091 ODKYFEYTVOPOOV-BQBZGAKWSA-N 186.207 1.049 0 1 ADAF endogenous,in-man Cc1cc(N)nc(C[C@H](C)[18F])c1 100084178 MBHRCNFCHFHUKZ-GBSHIBCGSA-N 167.218 1.873 0 1 ADAF CC1=C[C@@H](C(C)C)NC(=S)N1 473136972 VUXBOJSYASZPBI-ZETCQYMHSA-N 170.281 1.393 0 1 ADAF C[S@](=O)CCCCCCCCN 535384758 SSWZIHDEYOORCA-LBPRGKRZSA-N 191.340 1.664 0 1 ADAF in-vitro CC/C=C/CCC(=C=O)NCC(=O)O 1561528165 FXEHVBOEEKVPDD-ONEGZZNKSA-N 197.234 1.123 0 1 ADAF CC=CCCCOC(C)=O 2356575595 SXIMDPDAXHQFFD-UHFFFAOYSA-N 142.198 1.906 0 1 ADAF C[C@H]1CC[C@@H](C)C(=O)O1 14723419 QVPKQLPQAUWJAE-RITPCOANSA-N 128.171 1.348 0 1 ADAF O=CNC(Cc1ccccc1)=C(O)O 69488764 OPFNWUXFUDPSCP-UHFFFAOYSA-N 193.202 1.260 0 1 ADAF endogenous,in-vitro CC1(C)CCC(C)(C)N1[O] 102056607 RPDUDBYMNGAHEM-UHFFFAOYSA-N 142.222 1.985 0 1 ADAF Cc1nc(C[C@@H](N)N=O)cs1 958586764 BQYFJZBQGBRVTA-LURJTMIESA-N 171.225 1.045 0 1 ADAF N=Cn1occ2ccnc1-2 2356284246 TXKUAMQJNFKTGT-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF Cc1noc(C2=CC[C@H](C)N(C)C2)n1 13820936 APEZFTLJRDAAAE-ZETCQYMHSA-N 193.250 1.485 0 1 ADAF CCc1c(C)nc2cc(C)[nH]n2c1=O 103907565 RLHFMEUZPBFVNG-UHFFFAOYSA-N 191.234 1.202 0 3 ADAF C/C=C/CC[C@@H]1C[C@@H](C(=O)O)C(=O)O1 95618102 KHWZQNGOXILAEN-TZIBCRCASA-N 198.218 1.359 0 1 ADAF endogenous,in-man CC[C@@H](C)c1nc2c(O)ncnc2[nH]1 587955330 HKRQNCXFPARHFA-RXMQYKEDSA-N 192.222 1.572 0 1 ADAF CC1=CC[C@H]2[C@H](C)C(=O)O[C@@H]2C1 2356379234 MAQKQZMHDCFYTD-XHNCKOQMSA-N 166.220 1.904 0 1 ADAF C1=C(c2cncnc2)C2CCN1CC2 13519480 XGAQURNJDQGJTL-UHFFFAOYSA-N 187.246 1.543 0 1 ADAF c1ccc([C@H]2CC3=NCCN3C2)cc1 39281913 KYWLFCARVWHWGW-NSHDSACASA-N 186.258 1.888 0 1 ADAF O=c1[nH]ccc(-c2ccccc2)c1O 96940260 MYPBQYHRXMVYIY-UHFFFAOYSA-N 187.198 1.748 0 1 ADAF C[C@]1(C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21 2356521104 KAEHGURFOWYTCN-MATHAZKKSA-N 196.202 1.128 0 1 ADAF CC[C@H](O)CCc1ccc(C(=O)O)o1 2356786365 AOHGHEJKVCPNMS-ZETCQYMHSA-N 198.218 1.681 0 1 ADAF N[C@H]1[C@H]2CC[C@@H]1c1cc(O)ccc12 26151402 NAOFMPIVMLVDMB-NGZCFLSTSA-N 175.231 1.694 0 1 ADAF CC12C[C@@H]3C[C@@H](C1)CC(N)(C3)O2 101614187 WDTZGPISYJNUSA-DKEVHCRPSA-N 167.252 1.640 0 1 ADAF CC/C=C/C/C=C/C(=O)NCC(=O)O 1561528157 DEXLXIFDWLXPPY-FZWLCVONSA-N 197.234 1.100 0 1 ADAF C[C@H]1CC[C@H](C(C)(C)O)O1 14658842 GDFJZYRQAYBNLM-NKWVEPMBSA-N 144.214 1.325 0 1 ADAF CC=C[C@H]1CC=CC=N1 2356332235 BGESJFIREIRHJP-QMMMGPOBSA-N 121.183 1.962 0 1 ADAF Cc1cc(/C=C2\CN3CC[C@@H]2C3)on1 1487216 LNIKTCCVSHMIFS-RAJVOEEQSA-N 190.246 1.702 0 1 ADAF CN(C)C/C=C/c1cccnc1 13491702 WHTPPBOYBAUQJK-GQCTYLIASA-N 162.236 1.656 0 1 ADAF CCCCNn1nnc2ccccc21 1857607490 XSOCNEKYPHFADF-UHFFFAOYSA-N 190.250 1.775 0 1 ADAF Cc1cc(=S)n2nccc2n1C 27716389 SXMWGVANGPGXCB-UHFFFAOYSA-N 179.248 1.711 0 1 ADAF NCC[C@@]1(O)C[C@@H]2C[C@@H]3C[C@@H](C2)C[C@@H]31 169363237 IOSWNQSWIDISOG-WTPMCQDGSA-N 195.306 1.522 0 1 ADAF CC=CCCC(=O)C[C@@H](O)CCO 2356604223 SHHVNLZCXWAKNG-JTQLQIEISA-N 186.251 1.045 0 1 ADAF C=Cc1ncc2o[nH]nc1-2 2356283368 MFRUYWOJDQDZHB-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CC=Cc1cccc(=O)o1 2356389831 IMJOSRPWZSPQMC-UHFFFAOYSA-N 136.150 1.673 0 1 ADAF CC(=O)O[C@@H](C)N1CCCC[C@H]1C 299847287 BDAJYXDJJHOYSE-BDAKNGLRSA-N 185.267 1.770 0 1 ADAF COc1ccc(OC)c([C@@H](N)N=O)c1 957756573 ABIWURWXKOAWKL-VIFPVBQESA-N 196.206 1.428 0 1 ADAF CCC/C=C/CCC(=O)NCC(=O)O 1561528203 MCGXHOZUYMVMBX-SNAWJCMRSA-N 199.250 1.324 0 1 ADAF c1ccc2c(c1)C[C@@H]1N[C@H]21 28012155 BNYPOPWTWLUFEG-DTWKUNHWSA-N 131.178 1.256 0 1 ADAF O=Cc1cccc([C@H]2CCO2)c1 84845383 JMFMESXKXBMOLA-SNVBAGLBSA-N 162.188 1.961 0 1 ADAF Oc1ccc2c(c1)[C@H]1CNC[C@H](C2)C1 101040271 DICOOVAUGLVWQN-PSASIEDQSA-N 189.258 1.641 0 1 ADAF CN1CC[C@H]1COc1cccc(O)c1 473094857 WPIOOGNLSRYEIU-VIFPVBQESA-N 193.246 1.475 0 1 ADAF Cc1ccc(C=CC[C@H](C)O)oc1=O 2356792738 KCGREIOHKFHTTO-VIFPVBQESA-N 194.230 1.732 0 1 ADAF CN1CC[C@H]1COc1ccccc1 26384531 GGJKIYBEALDEDA-JTQLQIEISA-N 177.247 1.770 0 1 ADAF COc1cccc2c1[C@H]1C[C@H](N)[C@@H]2C1 27526570 RVEWUKRGIUXYFV-QNSHHTMESA-N 189.258 1.997 0 1 ADAF C1=C[C@H]2[C@H]3C[C@@H]3[C@@H]1[C@@H]1CNC[C@@H]12 169327272 GRDWJMWYLYEGON-FKSVDQQFSA-N 161.248 1.274 0 1 ADAF NCC12C3[C@@H]4CC[C@H]1[C@@H]4[C@H]1[C@H]3CC[C@H]12 169347928 OCNDXPOJGVEFID-IYQQGBTLSA-N 189.302 1.873 0 1 ADAF N[C@@H]1CC[C@]2(O)c3ccccc3[C@H]2C1 299816634 KLQPTACUKOGGIQ-FXAINCCUSA-N 189.258 1.483 0 1 ADAF C[C@H]1NC[C@@]2(c3cccs3)C[C@@H]12 40379345 BQORSRVGJSQEKY-WEDXCCLWSA-N 179.288 1.998 0 1 ADAF CO[C@@H]1CC[C@@H]2C(=O)CCC[C@@H]2O1 5808639 LDRNECIDYQWEOB-JEZHCXPESA-N 184.235 1.507 0 1 ADAF CN(C)c1ccc2ncncc2c1 29488721 YAERXMIGDADHGY-UHFFFAOYSA-N 173.219 1.696 0 1 ADAF O=c1cc2c(c[nH]1)Cc1ccccc1-2 40390790 UCHGTMKCUUVCKB-UHFFFAOYSA-N 183.210 1.946 0 1 ADAF COC[C@H]1CNc2ncccc21 95884177 UOZNLDHFVICRIK-SSDOTTSWSA-N 164.208 1.237 0 1 ADAF CO[C@]12C=C(C)[C@@H](CC1)C[C@@H]2C(=O)O 102978400 NVYJFKDXIWMTOS-NGZCFLSTSA-N 196.246 1.832 0 1 ADAF CC(=O)[C@H](N=O)C(=O)c1ccccc1 198905205 DTFZMQVIXBGYMQ-VIFPVBQESA-N 191.186 1.593 0 1 ADAF CC(=N)NCc1ccc(C(=O)O)cc1 1911577605 NWINTAOMZKZZBA-UHFFFAOYSA-N 192.218 1.472 0 1 ADAF C/C=C/CCCCC(=O)NCC(=O)O 1561528160 FHPQCJLYUSGOIC-NSCUHMNNSA-N 199.250 1.324 0 1 ADAF CC1=CC=C[CH]N1C 2356804460 OERYOFSRBYLUDV-UHFFFAOYSA-N 108.164 1.554 0 1 ADAF CC(=O)CCC(=O)[C@]1(C)CCC(=O)O1 2356806074 VNVFGFUGPYXCIB-JTQLQIEISA-N 198.218 1.020 0 1 ADAF [O-][n+]1cccc(Oc2cccnc2)c1 27106641 MRECFONZZINEKJ-UHFFFAOYSA-N 188.186 1.507 0 1 ADAF CC1(C)N[C@H]1[C@@H](O)c1ccccc1 31761346 AFVPSAZLZDJJRJ-UWVGGRQHSA-N 177.247 1.470 0 1 ADAF Cc1ccnc([C@@H]2CCCN(C)C2)n1 72187712 RTHPCNNQGGFVGZ-SNVBAGLBSA-N 191.278 1.594 0 1 ADAF CC[C@@H]1C[C@@H]2C[C@H](NC(C)=O)[C@@H]1C2 169686787 DUPBBXMGYXAPCU-ZDCRXTMVSA-N 181.279 1.947 0 1 ADAF C/C=C1/CO[C@H]2C[C@@H]1CCO2 215669687 YPZQJDJKBWAPGH-ABTJETJPSA-N 154.209 1.716 0 1 ADAF CCc1nc(C)c2cnnc(S)n12 29463740 VMEJZGUDLPTJQF-UHFFFAOYSA-N 194.263 1.284 0 1 ADAF CCCC[C@@H]1COCC(=O)O1 95626047 XTCQDNHLNWLJMO-SSDOTTSWSA-N 158.197 1.119 0 1 ADAF in-man N[C@@H]1C[C@H]2C[C@@H]3C[C@H](C[C@@H]31)C2 141771568 QHBXVCQWOXVNJK-FHNUBNKASA-N 151.253 1.770 0 1 ADAF c1cnn2ncc(-c3ccncc3)c2c1 1857577800 PBRPTWNNKQERNX-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF C[C@@H](O)C(C)(C)C=CC(=O)O 2356816308 CZVIGISAALDFFI-ZCFIWIBFSA-N 158.197 1.034 0 1 ADAF CCCc1c(O)c(=O)cc(C)n1C 13558678 YKDBWXSHWPTYAW-UHFFFAOYSA-N 181.235 1.352 0 1 ADAF COc1ccc2c(c1)[C@@H]1C[C@@H]2C[C@H]1N 100698693 SUCPLAMTSMCDHI-VSYUYLJXSA-N 189.258 1.997 0 1 ADAF CC1(C)CC=CN1[O] 102049092 SLBZDIBVHLRRCX-UHFFFAOYSA-N 112.152 1.330 0 1 ADAF CCC=CC[C@@H](O)CCOC(C)=O 2356285892 WWZCBOHSNDHUER-SNVBAGLBSA-N 186.251 1.657 0 1 ADAF CC=Cc1cc(OC)cc(=O)o1 2356712774 NWPQSEVAIPWZJY-UHFFFAOYSA-N 166.176 1.682 0 1 ADAF CSN1C(=O)OC[C@H]1C(C)C 40556602 RUNALCGPGXKPNG-LURJTMIESA-N 175.253 1.741 0 1 ADAF OCC[C@H](F)CC(F)(F)F 1857546482 DAHJOSSISKVXKJ-BYPYZUCNSA-N 160.110 1.659 0 1 ADAF C[C@H]1CC(=O)[C@@H]2O[C@H]1OC2(C)C 26642320 DGTMIYUIONXWPB-GEVIPFJHSA-N 170.208 1.115 0 1 ADAF C1=Cn2cccc2C1 38792107 ODMMNALOCMNQJZ-UHFFFAOYSA-N 105.140 1.515 0 1 ADAF in-vitro CN(C)C(=N)C(Cl)(Cl)Cl 39238915 GGVLTNGRJVJOOP-UHFFFAOYSA-N 189.473 1.895 0 1 ADAF Cc1cc(F)ccc1Nc1cn[nH]n1 213607092 RKASTXBVZAPNBT-UHFFFAOYSA-N 192.197 1.996 0 1 ADAF C[C@H]1CCC[C@@H](C)N1C[C@@H](N)N=O 957691085 JOKSKLMZVHCBFL-YIZRAAEISA-N 185.271 1.301 0 1 ADAF c1coc(-c2ccc3nncn3c2)c1 61906105 NRFAFIWUINYRTD-UHFFFAOYSA-N 185.186 1.989 0 3 ADAF CNCc1ccc(NC(C)=N)cc1 26721879 SVYFDAGFKCPWHL-UHFFFAOYSA-N 177.251 1.815 0 1 ADAF CC(=N)Nc1ccc(CCN)cc1 26722579 NLOXIKOOCOBSPW-UHFFFAOYSA-N 177.251 1.597 0 1 ADAF Nc1ccc(Cl)cc1[C@H](N)N=O 957595803 ISHYYTUCAFFJNE-SSDOTTSWSA-N 185.614 1.646 0 1 ADAF CC=CCCC=CCO 2356328988 ONYJRUXYOCZIAW-UHFFFAOYSA-N 126.199 1.891 0 1 ADAF Cc1nsc([C@H]2CN3CC[C@H]2C3)n1 95554543 PXJWPCMAUXXZOD-YUMQZZPRSA-N 195.291 1.266 0 1 ADAF CC1=CC[C@@H]2[C@H](C1)OC(=O)[C@H]2C 238782628 MAQKQZMHDCFYTD-CIUDSAMLSA-N 166.220 1.904 0 1 ADAF N[C@H](N=O)c1ccc2nccn2c1 958003433 XATROWMTQUBULW-MRVPVSSYSA-N 176.179 1.058 0 1 ADAF Cc1cc(C2=C[C@H]3CC[C@H](C2)N3)on1 100994912 IYXCVEYPIOWYPU-NXEZZACHSA-N 190.246 1.891 0 1 ADAF Oc1ccc(O)n1-c1ccncc1 169729934 HCHIWFBGLUVDBC-UHFFFAOYSA-N 176.175 1.284 0 1 ADAF CN[C@@]1(C)[C@H](C(C)C)CC[C@@]1(C)O 4126999 WFYLMIPDAJFKSH-AXFHLTTASA-N 185.311 1.782 0 1 ADAF O=c1[nH]c(-c2ccccc2)ccc1O 96176096 ZOILQTHJXYCLQN-UHFFFAOYSA-N 187.198 1.748 0 1 ADAF Cc1cncc2nc([C@@H]3O[C@H]3C)[nH]c12 586917121 LMFMWNMQMVISSY-IMTBSYHQSA-N 189.218 1.726 0 1 ADAF CCC(O)=C1CCCCN1 2356742569 HHEXLXPVRAJVIS-UHFFFAOYSA-N 141.214 1.940 0 1 ADAF CC[C@@H](O)C=Cc1ccc(C)c(=O)o1 2356785461 AFSXWHNPYLRYEL-SECBINFHSA-N 194.230 1.732 0 1 ADAF CCN1CCN=C1Cc1cccnc1 13487909 QJMVVNQNTCMXJJ-UHFFFAOYSA-N 189.262 1.358 0 1 ADAF C[C@@H]1C=CC[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@@H]21 101091986 AQERSWBBCICMMF-ZBGLXGBJSA-N 194.230 1.139 0 1 ADAF COc1ccc([C@H](N)N=O)cc1F 958527387 CDXKRLGVSBETNK-MRVPVSSYSA-N 184.170 1.558 0 1 ADAF O=Nn1[nH]cc2cccc1-2 2356284355 YBYDRHLHCDMXFR-UHFFFAOYSA-N 135.126 1.451 0 1 ADAF CC1=C[C@@H]2[C@H](CC1)[C@]2(C)CO 2356584929 XTKWHWITBUCBCZ-AEJSXWLSSA-N 152.237 1.971 0 1 ADAF Cc1ccccc1COC1=NCCN1 45299429 LGTDYALRCIBCMI-UHFFFAOYSA-N 190.246 1.471 0 1 ADAF C[C@H]1CC[C@@H]2[C@H](C)CO[C@H](O)[C@@H]12 95884182 DUQRVHURUWMFMN-MBXMOIHESA-N 170.252 1.633 0 1 ADAF C[C@H]1CN(C)C[C@@]2(O)[C@H](C)CC[C@H]12 238736578 FYOARDWETVPWOJ-LNFKQOIKSA-N 183.295 1.345 0 1 ADAF N[C@@H](Cn1cnc2ccccc21)N=O 957968177 RPNMDJYNNNLRKY-SECBINFHSA-N 190.206 1.088 0 1 ADAF CC(C)=CCO[C@@H]1C=C(C)C(=O)O1 1857548821 DPNUWVIUNBBMNX-VIFPVBQESA-N 182.219 1.798 0 1 ADAF N=Cc1ncc2[nH]occ1-2 2356703372 ZLJHIMCXCIWTLO-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF COc1nc(C)c2cc(C)oc2n1 477350 URYQSPREIHGCQO-UHFFFAOYSA-N 178.191 1.848 0 3 ADAF CC[C@@H](C)CCN1CCN=C1N(C)C 36386681 GOFDYIIFAGACCB-SNVBAGLBSA-N 197.326 1.656 0 3 ADAF CC[C@@H]1CN2CCC1CC2 5809763 FLUIXHDAPSRKHQ-MRVPVSSYSA-N 139.242 1.738 0 1 ADAF N[C@@]12CC[C@H](C1)c1cc(O)ccc1C2 100681248 DFSSMHNALDJDLI-BXKDBHETSA-N 189.258 1.913 0 1 ADAF O=C(O)C=CC=CCCCCC(=O)O 2356578106 FRWVXIATCBRYHA-UHFFFAOYSA-N 198.218 1.828 0 1 ADAF OCCC[C@@H](F)CF 82131495 RQERSJLZOVDXSP-RXMQYKEDSA-N 124.130 1.067 0 1 ADAF CN[C@@H]1C[C@H]2O[C@@H]1c1ccccc12 29477854 ORIVPRRHLYANQH-GMTAPVOTSA-N 175.231 1.791 0 1 ADAF CO[C@]12C=C[C@@H](CC1)C(C)(C)[C@@H]2O 195470145 VCNKUKSBEVXCPK-ATZCPNFKSA-N 182.263 1.739 0 1 ADAF C=CC=C[C@@H]1OC[C@@](O)(CCC)[C@H]1O 2356392003 LGVYGWVIDSBECZ-DCAQKATOSA-N 198.262 1.020 0 1 ADAF CC(=CCO)[C@H]1CCC(C)(C)O1 2356558787 MCCVCDVTCCDPLO-SECBINFHSA-N 170.252 1.883 0 1 ADAF CC[C@H](O)C=Cc1ccc(C)c(=O)o1 2356785462 AFSXWHNPYLRYEL-VIFPVBQESA-N 194.230 1.732 0 1 ADAF c1ccc(C2N3CCCN2CC3)cc1 19320981 NBPAWHWIVAHPJJ-UHFFFAOYSA-N 188.274 1.707 0 1 ADAF N=[S@@](N)c1ccccc1 39648707 ANLJRIKAGKTCET-UHFFFAOYSA-N 140.211 1.300 0 1 ADAF in-vitro C[C@H]1O[C@H](C)S[C@H](C)O1 261499725 WUHFWXZFUPGXHX-STNDOWJSSA-N 148.227 1.804 0 1 ADAF endogenous,in-man CC1=CC[C@@H]2[C@H](C1)OC(=O)[C@@H]2C 2356379233 MAQKQZMHDCFYTD-VGMNWLOBSA-N 166.220 1.904 0 1 ADAF O=c1ccc2cccc3c2n1CCO3 40379294 QJJKSMRAKSECFP-UHFFFAOYSA-N 187.198 1.394 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@H]1CC2=O 100201954 CCBAAZXPXFYPBE-XVKPBYJWSA-N 168.236 1.923 0 1 ADAF in-vitro Nc1ccc(Cl)cc1[C@@H](N)N=O 957595804 ISHYYTUCAFFJNE-ZETCQYMHSA-N 185.614 1.646 0 1 ADAF CC1(C)CC2=NCCN2C1 169333792 WLFSXLMQHPTTDX-UHFFFAOYSA-N 138.214 1.130 0 1 ADAF O=C(O)Cc1ccc2cc(O)[nH]c2c1 957950693 LPSOEPHKJIKZDN-UHFFFAOYSA-N 191.186 1.501 0 1 ADAF CC=C[C@@H]1CC=CC=N1 2356332234 BGESJFIREIRHJP-MRVPVSSYSA-N 121.183 1.962 0 1 ADAF CC=CC1=C(Cl)[C@@H](O)C[C@@H]1O 2356722157 ZIZLIEMJMRKZTA-BQBZGAKWSA-N 174.627 1.181 0 1 ADAF CC(C)(C)C1(O)CCS(=O)CC1 8932 BKPWCHDEUGQJRG-UHFFFAOYSA-N 190.308 1.306 0 1 ADAF in-vitro N[C@@H]1CC[C@@]2(O)c3ccccc3[C@H]2C1 1634607 KLQPTACUKOGGIQ-GGZOMVNGSA-N 189.258 1.483 0 1 ADAF NC[C@@]1(CC(=O)O)C[C@H]2CCC[C@@H]21 34027452 JXSBZOVCVUSLIO-WEDXCCLWSA-N 183.251 1.226 0 1 ADAF Nc1cc2nc(CC3CC3)[nH]c2cn1 587964204 ZXJURLFROQHTLP-UHFFFAOYSA-N 188.234 1.493 0 1 ADAF CC1=C[C@@H]2C(=O)O[C@@H]3CC[C@H](C1)[C@@]23O 2356719800 IMNOFYWBZPPZOH-TURQNECASA-N 194.230 1.019 0 1 ADAF CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)CN2C 13446488 FSBJEHDHWKZHJV-UTLUCORTSA-N 183.251 1.032 0 1 ADAF CC[C@H]1NC(=S)N=C(C)[C@@H]1C(C)=O 169724645 ZVCCSNYQFXXART-HTQZYQBOSA-N 198.291 1.319 0 1 ADAF CC(C)[C@H]1CC[C@@H](C)[C@@H](O)[C@@H]1O 14588469 WQFGPARDTSBVLU-ZYUZMQFOSA-N 172.268 1.410 0 1 ADAF endogenous,in-man O=C1CCCN(Cc2ccccc2)N1 28766974 OCBGHDFODCQXMK-UHFFFAOYSA-N 190.246 1.314 0 1 ADAF NC(=O)CC=Cc1ccccc1 2356327976 MLLQDAULRWHYJT-UHFFFAOYSA-N 161.204 1.575 0 1 ADAF COc1c(C(C)C)cccc(O)c1=O 13329098 WKNNCBGPLIVJTL-UHFFFAOYSA-N 194.230 1.884 0 1 ADAF CC(C)(O)CCC[C@@H]1CCC(=O)O1 13461989 FVRTVJNJLFCPHF-MRVPVSSYSA-N 186.251 1.633 0 1 ADAF C[C@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 238740307 XCLSBVYYHMTGKX-MAUMQABQSA-N 184.235 1.506 0 1 ADAF C[C@@H]1CC/C=C/[C@@H](O)/C=C/C(=O)O1 169371321 DNUDFISZTSNQPJ-HMGLDGNVSA-N 182.219 1.185 0 1 ADAF C=C/C=C/CCCC(=O)NCC(=O)O 1561528162 FUXIKYFMQHYFLQ-ONEGZZNKSA-N 197.234 1.100 0 1 ADAF COC(=O)C(C)=CCCC(C)=CCO 2356436332 IVKXDHGCABLGAM-UHFFFAOYSA-N 198.262 1.825 0 1 ADAF CN[C@@]1(C)[C@@H](C(C)C)CC[C@@]1(C)O 4127000 WFYLMIPDAJFKSH-MXWKQRLJSA-N 185.311 1.782 0 1 ADAF O=C1OC(C2=CCCCC2)=NC12CC2 7992242 YKWOXLPKVBLQNS-UHFFFAOYSA-N 191.230 1.975 0 1 ADAF C1=C(c2cccnc2)[C@H]2CC[C@@H]1N2 73224262 QVBQUTFORMWQMO-GXSJLCMTSA-N 172.231 1.599 0 1 ADAF CC(=CC[C@@H]1C[C@H](C)OC1=O)CO 2356452010 ADBMMOURWGZZKA-DTWKUNHWSA-N 184.235 1.267 0 1 ADAF CCCCc1cc(O)c(C)c(=O)o1 2356593017 USKOBTRMFCFUBW-UHFFFAOYSA-N 182.219 1.996 0 1 ADAF C[C@@H]1COC(=O)[C@H]2[C@@H](C)CC[C@@H]12 38312312 LSRNBGXEEKNZHN-KZVJFYERSA-N 168.236 1.842 0 1 ADAF biogenic,in-vitro CC1=CC(Cl)=C(Cl)[C@@H](O)[C@H]1O 85602234 HAEZWMIMFXBBFL-NKWVEPMBSA-N 195.045 1.357 0 1 ADAF in-vitro CC1=CC[C@H]2[C@@H](C)C(=O)C[C@@]12O 238781864 VPXAKEICIWYNGX-KHQFGBGNSA-N 166.220 1.293 0 1 ADAF N[C@@H](N=O)c1cc(F)ccc1F 957636626 GAXATQIHCLFUJJ-ZETCQYMHSA-N 172.134 1.689 0 1 ADAF CCCc1cc(=O)n2[nH]c(C)cc2n1 104198063 GRVLFRMEWMAQNC-UHFFFAOYSA-N 191.234 1.284 0 3 ADAF O=NN1[C@H]2c3ccccc3[C@H]1C[C@@H]2O 135804630 VBVGBWNXEVIAOH-UTLUCORTSA-N 190.202 1.530 0 1 ADAF O=C(Nc1cscn1)c1cnco1 1772653948 KXTDHNIJJNFGHQ-UHFFFAOYSA-N 195.203 1.383 0 1 ADAF CC1(C)[C@@H]2C[C@H]3[C@@H]([C@@H]2O)[C@@]31C 100042468 HJQAAIBODXGXEW-RZWYQDGFSA-N 152.237 1.659 0 1 ADAF biogenic,in-vitro C[C@H]1C[C@@H](C)[C@H](C)OC1=O 136254981 VKOQCQOCLWZTTK-VQVTYTSYSA-N 142.198 1.594 0 1 ADAF CC(=O)OC[C@@H]1CCN2CCC[C@H]12 5411969 RHGLPNYASVWIET-VHSXEESVSA-N 183.251 1.034 0 1 ADAF [O-][n+]1cccc2c(NO)cccc21 26508996 IDBXQIAHKHRJDR-UHFFFAOYSA-N 176.175 1.274 0 1 ADAF Oc1cccc2c1C[C@H]1CNC[C@@H]2C1 28470209 WHWGPUNVTOQEIM-IUCAKERBSA-N 189.258 1.641 0 1 ADAF CSN1C(=O)OC[C@@H]1C(C)C 40763443 RUNALCGPGXKPNG-ZCFIWIBFSA-N 175.253 1.741 0 1 ADAF CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)C(=O)O 100778150 QHDPITNBVDSMQH-IXJCWHNUSA-N 166.220 1.753 0 1 ADAF endogenous,in-man Cc1cc(C2C[C@@H]3CC[C@@H](C2)N3)on1 100994791 QAECXXSOMPJXSB-UWVGGRQHSA-N 192.262 1.981 0 1 ADAF CCCCCC(=C=C=O)NCC(=O)O 1561528184 JSJYNNKQRRXXKP-UHFFFAOYSA-N 197.234 1.112 0 1 ADAF C1=C(c2ccnnc2)C[C@@H]2CC[C@H]1N2 13519436 ADEKQOUMJLHXMB-MNOVXSKESA-N 187.246 1.384 0 1 ADAF Cc1noc(C)c1-c1ncccn1 96922228 RJRHXYMRKJVJJB-UHFFFAOYSA-N 175.191 1.748 0 1 ADAF O=C1OCC2(CO1)C[C@@H]1C=C[C@@H]2C1 102956914 HBXYDGAJYSCVRY-HTQZYQBOSA-N 180.203 1.736 0 1 ADAF CC(C)OCN1C=CN(C)/C1=C\N=O 136840603 XONOKWHTYHOQMP-RMKNXTFCSA-N 197.238 1.653 0 1 ADAF CNc1nnc(-c2ccncc2)o1 163945170 RRRPMOBHSGZNGZ-UHFFFAOYSA-N 176.179 1.173 0 1 ADAF CNC[C@@](C)(NC)c1ccccc1 238778831 AJPDSWASUMCIPQ-LLVKDONJSA-N 178.279 1.341 0 1 ADAF CC=C[C@@H]1OC(=O)C(OC)=C1C 2356637348 PZUYCBPAARZYQH-ZETCQYMHSA-N 168.192 1.408 0 1 ADAF C=Cn1ncc(C2=CCCN(C)C2)n1 13739818 GUEWFPSNCOYHDG-UHFFFAOYSA-N 190.250 1.098 0 1 ADAF Nc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 101005085 HXWNIHVLKOKITO-YUMQZZPRSA-N 174.247 1.443 0 1 ADAF C=Cc1[nH]oc2ncnc1-2 2356599266 SCEFQNDCLYWOEW-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF Oc1cc(C2=CCNCC2)sn1 13742890 JBDWPOUJSQFYOM-UHFFFAOYSA-N 182.248 1.225 0 1 ADAF CC1=CC[C@@H](C(C)(C)O)C[C@@H]1OC=O 29042701 VMMLHOOTMCJRIT-ZJUUUORDSA-N 198.262 1.655 0 1 ADAF c1cc2c(cn1)[C@@H]1CCCN1CC2 473112543 FDWOQIUEMPLHRR-NSHDSACASA-N 174.247 1.775 0 1 ADAF CC1(C)[C@@H]2C[C@H](O)[C@H]1CCC2=O 5742269 YIQLJMHABDPHNX-BHNWBGBOSA-N 168.236 1.373 0 1 ADAF CN[C@H](/C=C(/C)C(=O)O)C(C)C 146405646 BXJVQBBLPBXDAY-GRKOMRHMSA-N 171.240 1.261 0 1 ADAF in-vitro N[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2C[C@H]2[C@H]1[C@H]3[C@H]42 169362725 QJVKRKOJYPDHKU-DZSSPCDYSA-N 161.248 1.092 0 1 ADAF C=C1Nc2ccnn2C(C)=C1C(=O)O 958006920 JMIOUKBFWVQTLX-UHFFFAOYSA-N 191.190 1.138 0 1 ADAF COC(=O)c1cncc2c1CC[C@H]2C 13378764 FORKLOMIMDQBPQ-SSDOTTSWSA-N 191.230 1.918 0 1 ADAF N[C@@H]1[C@H]2CC[C@@H]1c1c(O)cccc12 26149318 YDBIMCUNUPTQML-VAOFZXAKSA-N 175.231 1.694 0 1 ADAF CC(C)(C)c1noc(CN=O)n1 169713429 LJZQQXUHMJPEIB-UHFFFAOYSA-N 169.184 1.634 0 1 ADAF C=Cc1nnc2c[nH]oc1-2 2356284269 UVIAQDRMOHTLJO-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF C1=C[C](NCc2ccccc2)C=CN1 2356859691 MQGGDFAQBUYZGO-UHFFFAOYSA-N 185.250 1.939 0 1 ADAF CC12C[C@H]3C[C@H](C1)CC(N)(C3)O2 101614199 WDTZGPISYJNUSA-LGUIWLBCSA-N 167.252 1.640 0 1 ADAF C[C@@H]1O[C@H]1c1nc2cnccc2[nH]1 586917233 OHYNKJVBBUZHNB-YLWLKBPMSA-N 175.191 1.418 0 1 ADAF C[C@H](C=C[C@@H](C)O)CCC(=O)O 2356324637 SKMJTYRKOIIVFF-HTQZYQBOSA-N 172.224 1.424 0 1 ADAF CN1COC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 2356716515 OWJKLWHQYYNSBK-AXTSPUMRSA-N 167.252 1.321 0 1 ADAF C/C=C/CC[C@H]1C[C@@H](C(=O)O)C(=O)O1 95618103 KHWZQNGOXILAEN-HZIBQTDNSA-N 198.218 1.359 0 1 ADAF endogenous,in-man C/C=C/C=C/C=C\C(=O)OC 142218262 TXBNJWACVBJFRS-CQXHLCGLSA-N 152.193 1.848 0 1 ADAF CC1(C)OC(=O)C2=CC=CC[C@H]21 238759942 CMRSAXKMZYZULD-MRVPVSSYSA-N 164.204 1.824 0 1 ADAF CCC[C@@H](O)C=CC=CC(=O)O 2356327541 CSISHJTVQMGVAU-MRVPVSSYSA-N 170.208 1.344 0 1 ADAF CC1(C)CC2=NCC(=O)NC2=C(O)C1 103521740 GHAYRJXXUODWIJ-UHFFFAOYSA-N 194.234 1.147 0 1 ADAF c1ncc(-c2cnoc2)[nH]1 2356283514 QFLVUTNWWJOHEY-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF Oc1cc(O)c2c(c1)C[C@H]1CC[C@@H]2O1 95909879 LRCIIRZKMFWXNF-SCZZXKLOSA-N 192.214 1.874 0 1 ADAF biogenic,in-vitro CC1(C)[C@H]2C[C@@H]3[C@@H]([C@@H]2O)[C@@]31C 100042482 HJQAAIBODXGXEW-WASRKXDBSA-N 152.237 1.659 0 1 ADAF biogenic,in-vitro C[C@H]1CC(=O)[C@H]2O[C@@]1(C)OC2(C)C 101257116 DQGCUKNOOFZNBM-IONOHQLYSA-N 184.235 1.506 0 1 ADAF C[C@H]1C[C@@H](C)C[C@H](NC2=NCCO2)C1 254216482 JJZCPNNQNQADNU-MYJAWHEDSA-N 196.294 1.787 0 1 ADAF C=CC=C[C@@H]1O[C@H](C)C[C@@H]1O 2356742562 GUXAFFOQBHDGJZ-VGMNWLOBSA-N 154.209 1.267 0 1 ADAF CC1=CC(C)(C)[C@@H]2C[C@H]1OC2=O 15216155 JHKNAYGQYUKKDQ-HTQZYQBOSA-N 166.220 1.904 0 1 ADAF S=C1O[C@H]2CCCC[C@H]2O1 17195536 ZSSRBNNSYVEHJT-OLQVQODUSA-N 158.222 1.629 0 1 ADAF O=C(O)[C@@H]1C=CC(F)=CC1 26190083 IMJIEBCGAGDWPS-RXMQYKEDSA-N 142.129 1.501 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@H](N)C2 85543359 FEJDJQIZYOFVPP-MRTMQBJTSA-N 169.268 1.681 0 1 ADAF biogenic,in-vitro C[C@]12C[C@@H]3C[C@@](N)(C1)C[C@@](CO)(C3)C2 100053849 YANGLOGEEOBUMT-IRCOFANPSA-N 195.306 1.667 0 1 ADAF world O=N/C=C1/C=CC=CN1CC(=O)O 213034381 AYPLBGJJHQXDNW-ALCCZGGFSA-N 180.163 1.064 0 1 ADAF CCOC(=O)[C@H]1CC[C@H]2CCCN21 238743007 COAGHIPHGZGZTL-RKDXNWHRSA-N 183.251 1.176 0 1 ADAF C1=C(c2nc3ncc[nH]c-3n2)CCC1 586882747 AVJPPQDZAUTYTH-UHFFFAOYSA-N 186.218 1.872 0 1 ADAF O=NC=C1C=CC=CN1CCC(=O)O 1857610125 WYESWWQZQKMQGR-UHFFFAOYSA-N 194.190 1.454 0 1 ADAF C=Cc1ncc2no[nH]c1-2 2356364563 YWBDSULMDCBPQW-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF C=Cn1cc2nnoc2c1 2356587786 XEDLBJSTZMIXAY-UHFFFAOYSA-N 135.126 1.125 0 1 ADAF CCC(=O)[C@@H]1CCC[C@H]2CC[C@H]1N2 2356842581 MVXJVRNMGNXROR-IVZWLZJFSA-N 181.279 1.886 0 1 ADAF C[C@@H](O)C[C@@]1(C)CCCN1C 238737686 KYEKSZMDGACCQD-RKDXNWHRSA-N 157.257 1.242 0 1 ADAF CCC=CC[C@H](O)CCOC(C)=O 2356285891 WWZCBOHSNDHUER-JTQLQIEISA-N 186.251 1.657 0 1 ADAF C=Cn1cc2oncc2n1 2356667189 KUWIDPBFCXLRTR-UHFFFAOYSA-N 135.126 1.125 0 1 ADAF CC[C@@H](O)CCc1ccc(C(=O)O)o1 2356786364 AOHGHEJKVCPNMS-SSDOTTSWSA-N 198.218 1.681 0 1 ADAF CO[P@@](N)(=O)SC 100024779 NNKVPIKMPCQWCG-ZCFIWIBFSA-N 141.132 1.063 0 1 ADAF in-man Cc1ccc2c(N)c(O)[nH]c2c1 957950238 HVRWLLPGXUPGPL-UHFFFAOYSA-N 162.192 1.764 0 1 ADAF CCCCC[C@H](O)C=CC(=O)O 2356698873 RLNIWODKAMVILO-QMMMGPOBSA-N 172.224 1.568 0 1 ADAF O=c1ccn2n1Cc1ccccc1C2 1645557 WOZXJTAVYCNEGS-UHFFFAOYSA-N 186.214 1.060 0 1 ADAF C[C@@H]1CSC(=O)[C@H]1C 238748897 WUWLYWVZWNQEMF-UHNVWZDZSA-N 130.212 1.532 0 1 ADAF Oc1cc(O)c2c(c1)C[C@H]1CC[C@H]2O1 2356579941 LRCIIRZKMFWXNF-PSASIEDQSA-N 192.214 1.874 0 1 ADAF Cc1c(O)cc([C@H](C)[C@H](C)O)oc1=O 2356825368 HCULHNPJKWMRJT-VDTYLAMSSA-N 198.218 1.138 0 1 ADAF ON1CCN(O)c2ccccc21 2356830962 JKMJCVTWUFXTIT-UHFFFAOYSA-N 166.180 1.091 0 1 ADAF Cc1nsc([C@H]2CN3CC[C@@H]2C3)n1 3787834 PXJWPCMAUXXZOD-SFYZADRCSA-N 195.291 1.266 0 1 ADAF C[C@@]1(O)CC(=O)O[C@H]2CCCC[C@H]21 29473541 DUDOOFBZOIRMSL-KHQFGBGNSA-N 184.235 1.243 0 1 ADAF CC#C[C@@H](CN)c1ccccc1 146452980 ABHWTVMTCHJTCY-NSHDSACASA-N 159.232 1.752 0 1 ADAF N=C(N)Nc1cnc2c(c1)CCCC2 299852996 CSEWMEYPGDUPLN-UHFFFAOYSA-N 190.250 1.266 0 1 ADAF C[C@H](N)c1ccc2[nH]c(O)cc2c1 958572347 FUFKDGRSWSYOFU-LURJTMIESA-N 176.219 1.893 0 1 ADAF OCC[C@@H](F)CC(F)(F)F 1857546483 DAHJOSSISKVXKJ-SCSAIBSYSA-N 160.110 1.659 0 1 ADAF C=CC=C[C@@H]1OCC(=CCC)[C@H]1O 2356801773 QUGCUUUDMULDGC-WDEREUQCSA-N 180.247 1.825 0 1 ADAF C[C@H](O)CCCCCC=CC(=O)O 2356429682 DZBLNYYGAKHAOJ-VIFPVBQESA-N 186.251 1.959 0 1 ADAF CC1=CC(=O)NC1=CC(C)C 2356443509 NZFGXTZLJPSCGW-UHFFFAOYSA-N 151.209 1.602 0 1 ADAF CCC=CCCC(=O)OC 2356471880 CVDVXDORDMZHRW-UHFFFAOYSA-N 142.198 1.906 0 1 ADAF CC=C1C=CC(=O)O1 2356635155 UBTPQJCPHOHKMF-UHFFFAOYSA-N 110.112 1.003 0 1 ADAF CN1CC[C@@H](C2=CN=CCC2)C1 26489417 GWBIBWHPIKQCCD-SNVBAGLBSA-N 164.252 1.687 0 1 ADAF CC1=[N+]([O-])[C@@H](C)CC1 101296578 QZIQCGJHQODACE-YFKPBYRVSA-N 113.160 1.140 0 1 ADAF CCO[C@@H]1C=C[C@H]2CC[C@@H]12 2356329153 VIFJCKJDUKYPNS-IWSPIJDZSA-N 138.210 1.988 0 1 ADAF N[C@@H](N=O)c1ccsc1 958070329 SKDDAWOCYSBRRX-YFKPBYRVSA-N 142.183 1.472 0 1 ADAF NCC[C@H]1CC[C@H](C(=O)O)CC1 102157561 HFTGWHYUKOUNOV-OCAPTIKFSA-N 171.240 1.226 0 1 ADAF C1=C[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2[C@@H]2CNC[C@@H]21 169330150 AEBHPPWUGKUJQL-ROUNHJLISA-N 173.259 1.440 0 1 ADAF C1=C(c2nc3cnncc3[nH]2)CCO1 586913070 LUONHBJAWZMJHG-UHFFFAOYSA-N 188.190 1.114 0 1 ADAF Cc1cccc(N2CCCC(=O)N2)c1 28768221 QUZPQHKSCMJQCK-UHFFFAOYSA-N 190.246 1.626 0 1 ADAF CC1=C(C2CC2)O[C@H]2CCCN2C1=O 39148403 ILJXACFPEYTPJK-VIFPVBQESA-N 193.246 1.649 0 1 ADAF O=C1C[C@H]2C[C@H](N1)[C@@H]1CCC[C@H]21 101667279 LJTFIVNPHJDCKC-BGZDPUMWSA-N 165.236 1.311 0 1 ADAF COc1ccc(C(F)(F)F)c[n+]1C 96938845 GNHSBRDGVQGRIL-UHFFFAOYSA-N 192.160 1.539 0 1 ADAF CSCC/C=C\[C@@H](O)CC(=O)O 98207983 XJDXZZBSTXLALG-DQZUBPPWSA-N 190.264 1.131 0 1 ADAF in-vitro NC[C@H]1C[C@H]2[C@H]([C@H]3CC[C@@H]2C3)[C@H]1CN 100051360 ADDZHZUZVQDCOP-MCNAKINOSA-N 194.322 1.202 0 1 ADAF NCCC1=CNc2ccccc2C1 103625524 FNEMXOYWPDXRTD-UHFFFAOYSA-N 174.247 1.887 0 1 ADAF C[C@@H]1C[C@@H]2SC=C[C@H]2CN1 253665513 KITJLRGIMIMTAS-CSMHCCOUSA-N 155.266 1.614 0 1 ADAF Cc1ccc(-c2nccnn2)cc1 6811699 OBEAHHKNTMTJIH-UHFFFAOYSA-N 171.203 1.847 0 1 ADAF OCc1ccc2ccocc1-2 24554044 DNPKCNWKZWLJEM-UHFFFAOYSA-N 148.161 1.877 0 1 ADAF biogenic,in-vitro O[C@@H]1OCc2cc(F)ccc21 28647756 WWIRCACZSQDYGX-MRVPVSSYSA-N 154.140 1.347 0 1 ADAF CN[C@@H]1CCc2c(O)cc(O)cc2C1 29326355 BHCTTZLQEHPVBQ-MRVPVSSYSA-N 193.246 1.175 0 1 ADAF CO[C@H]1OCCc2ccnc(C)c21 15253428 ARIZYLSCDPQLSY-JTQLQIEISA-N 179.219 1.608 0 1 ADAF O=C1NC(=O)C(=CC2CCCCC2)N1 2356578727 CONDDCCDTHKSBC-UHFFFAOYSA-N 194.234 1.290 0 1 ADAF C/C=C1/C(=O)OCC[C@@H]1CC(=O)OC 142321474 NINSLWBFGHOXJY-KOERYYGSSA-N 198.218 1.059 0 1 ADAF C[C@H](N=O)[C@H](NO)c1cccs1 169689979 GXTGZEDLHDXXJT-FSPLSTOPSA-N 186.236 1.923 0 1 ADAF CC=CC=CC1=C([C@H](C)O)COC1=O 2356675048 FGXKLJPRSLZOMS-QMMMGPOBSA-N 194.230 1.353 0 1 ADAF C[C@@H]1Cc2cc(O)cc(O)c2CO1 13462819 ATWBUGUSQHGDOQ-ZCFIWIBFSA-N 180.203 1.559 0 1 ADAF C[C@H]1CC[C@H]2[C@H]1COC(=O)[C@@H]2C 14557110 LYEFRAMOOLOUKA-KDXUFGMBSA-N 168.236 1.842 0 1 ADAF C/C(Br)=C1\C=CC(=O)O1 169328180 MYOJEXBRCGFCOU-PLNGDYQASA-N 189.008 1.726 0 1 ADAF CC=C[C@H]1OC(=O)C(OC)=C1C 2356637347 PZUYCBPAARZYQH-SSDOTTSWSA-N 168.192 1.408 0 1 ADAF CC(C=CC(=O)O)=C[C@H](C)[C@H](C)O 2356832239 JTXXHMCWJDPLQS-IUCAKERBSA-N 184.235 1.590 0 1 ADAF CC1(C)C=C(NC(=N)O)C(C)(C)N1[O] 101976760 NZAZXTDAFPGRKS-UHFFFAOYSA-N 198.246 1.171 0 1 ADAF O=C1C=CC[C@@H](/C=C/C(F)(F)F)O1 53294559 ZORGVQAZRWYRNP-OVCGOVNKSA-N 192.136 1.977 0 1 ADAF Cc1cccc2oc(=O)cc(O)c12 153376050 SGMVRLBDQDWGRZ-UHFFFAOYSA-N 176.171 1.807 0 1 ADAF N=Cc1nc2cocc2[nH]1 2356368939 UIPVGDLACZYBBT-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF Cc1ccc(N2CCCC(=O)N2)cc1 28767746 UTPUXQHLUGNAMC-UHFFFAOYSA-N 190.246 1.626 0 1 ADAF CC1SCC(N(C)C)CS1 103189795 LXSGDMAPCMBGQR-UHFFFAOYSA-N 177.338 1.743 0 1 ADAF C[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@@H]21 299832628 KAEHGURFOWYTCN-NYNCVSEMSA-N 196.202 1.128 0 1 ADAF CC1=C[C@@H]2C(=O)O[C@@H]3CC[C@@H](C1)[C@@]23O 2356719801 IMNOFYWBZPPZOH-YSSBGUOXSA-N 194.230 1.019 0 1 ADAF N[C@@H]1[C@H]2CC[C@@H]1c1cc(O)ccc12 26280789 NAOFMPIVMLVDMB-IQJOONFLSA-N 175.231 1.694 0 1 ADAF CC(=O)Cc1cc(C)nc2ccnn12 169319403 AKVJXTYPMOUQGS-UHFFFAOYSA-N 189.218 1.169 0 1 ADAF C[C@H]1[C@@H](C)[C@H]2S[C@@H]1[S@@]2=O 238750045 MDLUYFYDCNUJHX-NKXHLCPVSA-N 162.279 1.420 0 1 ADAF CC(C)C[C@H](N)N=O 957756906 ZRYOGSSPLLUFSJ-RXMQYKEDSA-N 116.164 1.084 0 1 ADAF CC=CC1=C(Cl)[C@H](O)C[C@@H]1O 2356722158 ZIZLIEMJMRKZTA-NKWVEPMBSA-N 174.627 1.181 0 1 ADAF C[C@@H]1N[C@@H](C)SCS1 13460368 SORBXLXSXNAVRV-RFZPGFLSSA-N 149.284 1.706 0 1 ADAF endogenous,in-man C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O 15119516 DXAQHKPBQZSMSM-HXFLIBJXSA-N 140.226 1.803 0 1 ADAF endogenous,in-man C[C@H]1CO/C(=C2/C(=O)OC[C@@H]2C)C1 16952152 KCWJYNNUWACWBD-URPQZBFOSA-N 182.219 1.490 0 1 ADAF C/C=C/C=C/C=C/C(=O)OC 85637677 TXBNJWACVBJFRS-ARQDATDDSA-N 152.193 1.848 0 1 ADAF CO[C@@H]1CC(=O)c2cnccc21 238789881 WCSZBELATTZMCM-SECBINFHSA-N 163.176 1.356 0 1 ADAF Cc1coc([C@@H]2CN3CCC2CC3)n1 3797273 NCDSFSBJHABNAA-SNVBAGLBSA-N 192.262 1.792 0 1 ADAF Cc1cnoc1C[C@H]1CN2CC[C@H]1C2 58475281 NHSPZGBYUPGTML-UWVGGRQHSA-N 192.262 1.477 0 1 ADAF COc1ccc2c(c1)[C@@H]1N[C@H]1C2 100989752 FONOZADNCLFSBX-UWVGGRQHSA-N 161.204 1.264 0 1 ADAF N=Cn1cc2ccnc-2o1 2356455481 VFHMGKXZUGBMRE-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF C1=Cc2nccnc2C1 39204748 RNVGIKWJGFOBOF-UHFFFAOYSA-N 118.139 1.046 0 1 ADAF endogenous,in-man COc1c#cccc1 100074365 WWRBXCYMNIQNBC-UHFFFAOYSA-N 106.124 1.296 0 1 ADAF in-vitro [O]c1cc2c(cc1O)NCC2 100830984 SUOKBNMHVMNQDG-UHFFFAOYSA-N 150.157 1.504 0 1 ADAF in-man C[C@@H]1C[C@H]2SC=C[C@H]2CN1 253665519 KITJLRGIMIMTAS-GJMOJQLCSA-N 155.266 1.614 0 1 ADAF C/C=C1/Nn2cc(C(=O)O)nc2S1 957877279 JQPISNTWRWRWAF-DJWKRKHSSA-N 197.219 1.092 0 1 ADAF CC=C[C@@H](O)[C@@H](C)C=CC(=O)O 2356324305 PZWFKAARULQPBT-JGVFFNPUSA-N 170.208 1.200 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@H]1[C@@H](O)C2 100198427 WHIKIYRWRMRQNK-NRPADANISA-N 170.252 1.715 0 1 ADAF in-vitro N[C@@]12CC[C@H](C1)c1ccc(O)cc1C2 100681603 RTKPAXHDMPUXBZ-PELKAZGASA-N 189.258 1.913 0 1 ADAF O=C(O)[C@@H]1[C@@H](C(O)=S)[C@@H]2C=C[C@H]1C2 15636887 IIZLNWRFIFLOOT-VZFHVOOUSA-N 198.243 1.395 0 1 ADAF COc1cc(C=CO)ccc1O 2356562997 MGRQLSWDIFMJGV-UHFFFAOYSA-N 166.176 1.930 0 1 ADAF C[C@@H](N=O)c1cc(C(=O)O)cnc1O 958076355 BSEMDOFJCGRXRT-SCSAIBSYSA-N 196.162 1.313 0 1 ADAF CC=CC=C[C@@H](O)[C@@H]1CCC(=O)O1 2356467504 TUUOKFDGTUYGAJ-BDAKNGLRSA-N 182.219 1.185 0 1 ADAF CC1(C)CC(=CCO)C=C[C@@H]1O 2356511820 OZMPRKSGMPJXGO-VIFPVBQESA-N 168.236 1.252 0 1 ADAF Fc1ccc(OCC2=NCCO2)cc1 40956700 URFWGSSUAFKAMM-UHFFFAOYSA-N 195.193 1.633 0 1 ADAF Cc1cc2c(c(C(N)=O)c1)O[C@@H](C)C2 169348782 WXGKHDYMZGKMCR-ZETCQYMHSA-N 191.230 1.417 0 1 ADAF CC(=O)NC=C1CCCN2CCC[C@H]12 2356647002 XFXWSNNXWYYOKM-LLVKDONJSA-N 194.278 1.265 0 1 ADAF c1cnc(C2N=NN=N2)cn1 6584906 HZHMEVDZFCNVFS-UHFFFAOYSA-N 148.129 1.308 0 1 ADAF C[C@H]1OC(=O)N2CCC=C[C@H]12 5808310 DOIUQANRNPOOPX-RNFRBKRXSA-N 153.181 1.156 0 1 ADAF CCN(C)CCOc1cnccc1F 26147306 PMNXSUMBYFZVCT-UHFFFAOYSA-N 198.241 1.551 0 1 ADAF CC(=C[C@H]1[C@@H](C(=O)O)C1(C)C)C(=O)O 2356699583 XXTFGUFRXPWYDA-BQBZGAKWSA-N 198.218 1.374 0 1 ADAF c1cc([C@H]2C[C@H]3CC[C@@H]2N3)cnn1 27651966 NVXUDSHXCARICB-BBBLOLIVSA-N 175.235 1.085 0 1 ADAF CCNCCCCCCO[N+](=O)[O-] 71359417 YXDWYEUNIKKGRF-UHFFFAOYSA-N 190.243 1.365 0 1 ADAF CC(C)[C@@H]1[C@H]2C[C@@H](CN(C)C2)CN1C 101194253 WXRPZVYVKFMVSN-SDDRHHMPSA-N 196.338 1.524 0 1 ADAF CC[C@H](C)c1nc2cnnc(O)c2[nH]1 587955760 LMDNGZYUOKNQDU-YFKPBYRVSA-N 192.222 1.572 0 1 ADAF C=CC=CC=C[C@@H]1O[C@H](C)C[C@H]1O 2356328589 XJOZSWBFUXEXNS-MXWKQRLJSA-N 180.247 1.823 0 1 ADAF N=Cc1[nH]cc2ncoc12 2356433941 ZQJULFDOHRDDRP-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF C[C@H]1C[C@H]2SC=C[C@@H]2CN1 29039123 KITJLRGIMIMTAS-XLPZGREQSA-N 155.266 1.614 0 1 ADAF Oc1ccc2c(c1)N[C@@H](O)CC2 98209630 PZQZHZIVKKFGLF-VIFPVBQESA-N 165.192 1.069 0 1 ADAF in-vitro Cn1c(O)cc2ccc(C(=O)O)cc21 957968193 ZZEFXOIYBAVLDK-UHFFFAOYSA-N 191.186 1.582 0 1 ADAF Fc1cccc2c1nnn2CC1CC1 1857541707 YBVRVUUTGXCDTF-UHFFFAOYSA-N 191.209 1.980 0 1 ADAF CC=CC(=CC=CC[C@@H](C)O)CO 2356800416 QAWQRAAASGOXIR-SNVBAGLBSA-N 182.263 1.808 0 1 ADAF COc1cccc2c1[C@@H]1C[C@H](N)[C@H]2C1 27526568 RVEWUKRGIUXYFV-HGNGGELXSA-N 189.258 1.997 0 1 ADAF Cc1cc(C)[n+](-c2ncc[nH]2)c(C)c1 13472109 PMNYDGDYVJGUKJ-UHFFFAOYSA-N 188.254 1.612 0 1 ADAF CCCN1CCC(C[C@H](N)N=O)CC1 957695234 LNVSJGJTJBFMLC-SNVBAGLBSA-N 199.298 1.550 0 1 ADAF Cc1cc(C)c2c(c1)C(=O)CC(=O)O2 957820255 VKGOJJVJDTUPHI-UHFFFAOYSA-N 190.198 1.795 0 1 ADAF CC1=C[C@@H]2C(=O)O[C@@H]3CC[C@@H](C1)[C@]23O 2356719799 IMNOFYWBZPPZOH-SJQPAMGKSA-N 194.230 1.019 0 1 ADAF c1cnc2cc3n[nH]nc3cc2c1 45287874 LGGZZUUOLBNFHK-UHFFFAOYSA-N 170.175 1.506 0 1 ADAF CC/C=C\C=C/CCO 51943853 ZVVFQUSSYQVVJC-OUPQRBNQSA-N 126.199 1.891 0 1 ADAF Cc1cc([C@H]2[C@@H]3CC[C@@H]2NC3)on1 101070392 KFULFWHCQIMTLB-WEDXCCLWSA-N 178.235 1.448 0 1 ADAF COc1c(C(N)=O)ccc2occc12 473151000 OAQALGMROKZJCY-UHFFFAOYSA-N 191.186 1.540 0 1 ADAF CCCCN1C[C@H]2C[C@@H](CN(C)C2)C1 2001501 ONJKGYOEKVVRLR-RYUDHWBXSA-N 196.338 1.670 0 1 ADAF CC(C)c1ncn2c(S)nncc12 29413315 XYTZABQHWLEALW-UHFFFAOYSA-N 194.263 1.536 0 1 ADAF CC(=O)Nc1[nH]c2ccccc2c1O 101487828 NWGRGIHMDPVNGW-UHFFFAOYSA-N 190.202 1.832 0 1 ADAF Cc1onc(N)c1-c1cccc(N)c1 169341868 QZXFEESTZUEYRD-UHFFFAOYSA-N 189.218 1.814 0 1 ADAF C[C@H](O)C[C@@]1(C)CCCN1C 238750434 KYEKSZMDGACCQD-DTWKUNHWSA-N 157.257 1.242 0 1 ADAF COc1cc2ccc(O)nc2cc1O 1857763675 DIZFZDQRIXXFMR-UHFFFAOYSA-N 191.186 1.655 0 1 ADAF O=Nc1c[nH]c2[nH]ccc12 2356325332 OARMCERETUWUIY-UHFFFAOYSA-N 135.126 1.894 0 1 ADAF C[C@@]12CC3C[C@]1(C)CC3(N)C2 40845250 WIXUOPRFBHHKGW-XWJSGITJSA-N 151.253 1.914 0 1 ADAF CC[C@@H](C)c1nc2cnnc(O)c2[nH]1 587955759 LMDNGZYUOKNQDU-RXMQYKEDSA-N 192.222 1.572 0 1 ADAF O=C1OCC2(CO1)C[C@H]1C=C[C@@H]2C1 1642088 HBXYDGAJYSCVRY-JGVFFNPUSA-N 180.203 1.736 0 1 ADAF Clc1nc2n[nH]nc2nc1Cl 5893372 RKHFIGLWZHVDCG-UHFFFAOYSA-N 189.993 1.055 0 1 ADAF in-vitro CN1CC[C@H]1COc1cccc(F)c1 26381400 LJLICPRGLVSJCF-JTQLQIEISA-N 195.237 1.909 0 1 ADAF c1ccc2c(c1)C[C@@H]1N[C@@H]21 100991449 BNYPOPWTWLUFEG-IUCAKERBSA-N 131.178 1.256 0 1 ADAF CC[C@@H](O)C=CC=C(C)C(=O)O 2356484387 RTWLGCKAXVGDRU-MRVPVSSYSA-N 170.208 1.344 0 1 ADAF COC(=O)N1N=C(C)N=N[C@H]1C 40505050 YIOCJKUAKNKCDR-RXMQYKEDSA-N 170.172 1.200 0 1 ADAF C[C@@H](O)CCCC/C=C/C(=O)O 115072782 GZPWMQSUISJIIL-WVXIBAHESA-N 172.224 1.568 0 1 ADAF in-vitro N[C@H](N=O)c1ccc(F)c(F)c1 957640376 FNBNWCZDCRQQCT-SSDOTTSWSA-N 172.134 1.689 0 1 ADAF NC[C@@H](O)/C1=C\CC/C=C/CC1 40639421 PZFXHRKJENHBSF-HJZOPBTNSA-N 167.252 1.363 0 1 ADAF CN1CC=CC=C1c1cccc[n+]1C 2356863346 VFQIVBHQRKBRAM-UHFFFAOYSA-N 187.266 1.354 0 1 ADAF Cc1nsc([C@@H]2CN3CC[C@@H]2C3)n1 25367 PXJWPCMAUXXZOD-HTQZYQBOSA-N 195.291 1.266 0 1 ADAF O=C(O)[C@H]1C=CC(Cl)=CC1 26255377 JAWQNNZRDJNEDL-YFKPBYRVSA-N 158.584 1.770 0 1 ADAF CCCCCOCCOC(C)=O 32164669 INRKVKPTZMIOTG-UHFFFAOYSA-N 174.240 1.756 0 1 ADAF in-vitro N=Cn1occ2nccc1-2 2356283794 BJUCCIZGXMDASP-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF Cc1c(O)cc(CC(C)C)oc1=O 2356426011 WIESULKMWBLKIL-UHFFFAOYSA-N 182.219 1.852 0 1 ADAF CC(C=CC(=O)O)=C[C@H](C)[C@@H](C)O 2356832238 JTXXHMCWJDPLQS-DTWKUNHWSA-N 184.235 1.590 0 1 ADAF CSc1n[nH]c2[nH]nc(C)c12 5891656 DNBZBBASYVFSHU-UHFFFAOYSA-N 168.225 1.316 0 1 ADAF Oc1cccc2c1C[C@@H]1CNC[C@H]2C1 28470213 WHWGPUNVTOQEIM-RKDXNWHRSA-N 189.258 1.641 0 1 ADAF NC[C@@H](O)C1=CCC/C=C/CC1 169332727 PZFXHRKJENHBSF-KDIYWOMYSA-N 167.252 1.363 0 1 ADAF Oc1ncnc2[nH]c(C3CCC3)nc12 586884512 OGWLMESBHNMXIN-UHFFFAOYSA-N 190.206 1.326 0 1 ADAF CC1(C)O[C@@]2(C)CCC(=O)[C@@H]1O2 26644471 OTLFRLIFWKULII-CBAPKCEASA-N 170.208 1.260 0 1 ADAF Fc1ccc(C2=C[C@@H]3CC[C@@H]2N3)cn1 102896519 GFCNZBCIABQRLQ-WPRPVWTQSA-N 190.221 1.738 0 1 ADAF CCC=C=CCCC(=O)NCC(=O)O 1561528200 LOPZOUPNQQOYPL-UHFFFAOYSA-N 197.234 1.089 0 1 ADAF CC1=C[C@@H]2O[C@@](C)(CO)[C@@H]2CC1 2356324443 ISXRVQJXJYHLGT-UTLUCORTSA-N 168.236 1.493 0 1 ADAF C=CC=C[C@H](O)CC(=CCC)C(=O)O 2356633285 SSSYMZDZKBTBDM-JTQLQIEISA-N 196.246 1.901 0 1 ADAF C[C@@H]1CC[C@@H](C)C(=O)O1 2038469 QVPKQLPQAUWJAE-PHDIDXHHSA-N 128.171 1.348 0 1 ADAF Cc1nccnc1[C@@H]1CN2CC[C@H]1C2 13448220 WMCFLLCTDRRYDZ-VHSXEESVSA-N 189.262 1.204 0 1 ADAF CC1=CC[C@@H]2[C@H](C1)C2(C(=O)O)C(=O)O 95099142 XADPDVMQMMJJHT-RQJHMYQMSA-N 196.202 1.128 0 1 ADAF biogenic,in-vitro Cc1csc([C@H](N)N=O)c1 958021765 ICOFLSAMVCLBDP-ZCFIWIBFSA-N 156.210 1.780 0 1 ADAF CC=C[C@H](O)[C@H](C)C=CC(=O)O 2356324307 PZWFKAARULQPBT-SFYZADRCSA-N 170.208 1.200 0 1 ADAF O=C1C[C@H](Sc2ccc(F)cc2)N1 144587361 UCUOSRZNFLEXMT-VIFPVBQESA-N 197.234 1.764 0 1 ADAF C[C@@]1(CO)CCN2CCCC[C@@H]21 299865576 UHZNNABKWLVPEY-ZJUUUORDSA-N 169.268 1.243 0 1 ADAF C=CC=CC=C[C@@H]1O[C@@H](C)C[C@H]1O 2356328585 XJOZSWBFUXEXNS-AXFHLTTASA-N 180.247 1.823 0 1 ADAF CC1(C)[C@@H]2C[C@@H]3[C@@H]([C@@H]2O)[C@@]31C 100042479 HJQAAIBODXGXEW-HPFNVAMJSA-N 152.237 1.659 0 1 ADAF biogenic,in-vitro N[C@H]1C[C@@H]2C[C@@H]1c1c(O)cccc12 100681321 KUBARCJNXNYAPD-XVYDVKMFSA-N 175.231 1.694 0 1 ADAF CN[C@@H]1[C@@H](C)[C@H]2CC[C@@H]1C2 17286756 SRSJBDRTSTTYEE-RBXMUDONSA-N 139.242 1.640 0 1 ADAF CN[C@@]1(C)[C@@H](C(C)C)CC[C@]1(C)O 4127003 WFYLMIPDAJFKSH-VWYCJHECSA-N 185.311 1.782 0 1 ADAF C[C@H]1N[C@@H](C)SCS1 13460370 SORBXLXSXNAVRV-SYDPRGILSA-N 149.284 1.706 0 1 ADAF endogenous,in-man C[C@H]1C[C@@H]2NC(=N)NC(=N)[C@@H]2C[C@@H]1C 26499517 KQNSOABYMIHDJR-HSNKUXOKSA-N 194.282 1.142 0 1 ADAF Cc1ccc(C2=C[C@H](CN)ON2)cc1 958574799 IKUQGGFIFZIIHP-SNVBAGLBSA-N 190.246 1.198 0 1 ADAF CC=CC1=C(C=C[C@H](C)O)COC1=O 2356713100 YMVSQSLGMRTXPS-QMMMGPOBSA-N 194.230 1.353 0 1 ADAF CCn1ccn(C(=O)OC)c1=S 40893442 BMYOMURFAIAFAL-UHFFFAOYSA-N 186.236 1.653 0 1 ADAF Cc1n[nH]c(O)c2c(C)nc(C)c1-2 103586157 SBSCVICSOPLYNJ-UHFFFAOYSA-N 177.207 1.540 0 1 ADAF N=Cc1coc2c[nH]nc12 2356326760 ZFKPVIJMDAAJOO-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF C[C@@H]1C(=O)O[C@H]2C[C@H]1CC[C@@]2(C)O 2356340380 NIVFCUNTHUULDF-PYHGXSLLSA-N 184.235 1.099 0 1 ADAF N[C@@H]1C[C@@H]2C[C@H]1c1ccc(O)cc12 26151382 RHHIEAUFZKDKCL-NRZXQICZSA-N 175.231 1.694 0 1 ADAF CC(=N)Nc1ccc(CC(=O)O)cc1 26724470 NSGNNVXOOMPLNI-UHFFFAOYSA-N 192.218 1.723 0 1 ADAF Fc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 28117480 ZSOIHXILUCIPIN-VWYCJHECSA-N 192.237 1.829 0 1 ADAF CC[C@@H]1O[C@]2(C)OCC[C@H]1O2 100773208 CWTQYXSFDFSPQG-RNJXMRFFSA-N 158.197 1.274 0 1 ADAF endogenous,in-man C1=C(c2ccnnc2)[C@H]2CC[C@H](C1)N2 101245476 XSDOMCAELAEHFH-GXSJLCMTSA-N 187.246 1.384 0 1 ADAF CC1(C)OC(=O)[C@H]2CC=CC[C@H]21 38220419 PTJRUVSNPRYCNO-JGVFFNPUSA-N 166.220 1.904 0 1 ADAF N[C@H]1C[C@@H]2O[C@@H]1c1ccccc12 101225947 MCWCHERVDTUAFD-LPEHRKFASA-N 161.204 1.530 0 1 ADAF CC=Cc1cc(CC)c(O)c(=O)o1 2356632519 MSWKQQGUQXTPPA-UHFFFAOYSA-N 180.203 1.941 0 1 ADAF CC(C=CC(N)=O)=C[C@@H](C)CC(=O)O 2356720751 IMOQARKVTAXVLY-MRVPVSSYSA-N 197.234 1.085 0 1 ADAF CC1=C2C(=O)OC[C@H](C)[C@@H]2CC1 14613107 BDXDSAWGUGHUQP-YUMQZZPRSA-N 166.220 1.906 0 1 ADAF CC(C)c1ccoc(=O)c1 85948056 ONGVEHLNILCIKL-UHFFFAOYSA-N 138.166 1.763 0 1 ADAF C[C@@H]1C=C(CO)[C@H]2COCC[C@@H]12 2356369198 WDYQWWXADKGRQL-FKTZTGRPSA-N 168.236 1.208 0 1 ADAF Cc1noc2c1[C@H](O)CC(C)(C)C2 2481045 ZDSIHLXQGXIUSC-SSDOTTSWSA-N 181.235 1.989 0 1 ADAF C=CCCCCCC(=O)NCC(=O)O 149756923 UUPYXUVDNAZANT-UHFFFAOYSA-N 199.250 1.324 0 1 ADAF in-man N=Cc1cc2no[nH]c-2c1 2356449686 UPJHNJJFDDXKSW-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2C 34115791 SEGNDTHRZAYKPQ-UTLUCORTSA-N 183.251 1.175 0 1 ADAF CC(C)=CCC=C(CC(=O)O)C(=O)O 2356603226 CLZPNKZQLHQNQT-UHFFFAOYSA-N 198.218 1.828 0 1 ADAF C[C@H]1CC(N)=N[C@H]1Cc1ccccc1 27203989 QAMVVXGBLGQJGJ-ONGXEEELSA-N 188.274 1.995 0 1 ADAF CC/C=C\C=C\CCO 51943858 ZVVFQUSSYQVVJC-DNVGVPOPSA-N 126.199 1.891 0 1 ADAF CCc1ccc([C@H](N)N=O)cc1 957756799 QFUBTJJNDYTKRO-SECBINFHSA-N 164.208 1.973 0 1 ADAF CC[C@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 238760817 SHFLAHFUIHRVJE-QEYWKRMJSA-N 198.262 1.896 0 1 ADAF CC=CC(=CC=CC[C@H](C)O)CO 2356800415 QAWQRAAASGOXIR-JTQLQIEISA-N 182.263 1.808 0 1 ADAF C[C@H](O)CCC1=C[C@@H](C)OC1=O 2356717266 MOBABDZHHJLIFI-NKWVEPMBSA-N 170.208 1.019 0 1 ADAF CC(C)CCC(=O)N1CCOC1=O 15936639 CMABZQZBQTXVGJ-UHFFFAOYSA-N 185.223 1.401 0 3 ADAF CN1CCCC[C@@H]1c1cnccn1 72187720 JXZKBFJKOJVDAQ-SNVBAGLBSA-N 177.251 1.633 0 1 ADAF CC(C)[C@]1(O)CC[C@](C)(O)CC1 238740167 QCKOHKIBVZRCEQ-MGCOHNPYSA-N 172.268 1.699 0 1 ADAF CN1[C@H]2CC[C@@H]1Cc1c2occc1=O 238743496 AHILJHLMDINWSW-APPZFPTMSA-N 191.230 1.331 0 1 ADAF CCN1CCc2onc(OC)c2C1 25964591 HAOKCUAGCXUNJU-UHFFFAOYSA-N 182.223 1.061 0 1 ADAF CC(C)CCCC(=O)CC(=O)O 59724738 HMJVYQBHXHOGRX-UHFFFAOYSA-N 172.224 1.857 0 1 ADAF in-vitro O=C1C[C@@H]2[C@@H](CCC23CCCC3)N1 1629572 VAANWNTXWFGRRO-RKDXNWHRSA-N 179.263 1.845 0 1 ADAF CCC12C[C@H]3C[C@H](C1)CC(NN)(C3)O2 101674617 CFNGLQQSRXFCTQ-NKVNRFPTSA-N 196.294 1.535 0 1 ADAF C[C@H]1CC[C@@H]2[C@H](C)OC[C@H](O)[C@@H]12 238752525 LFXAFIUJAUHZPU-CIQUZCHMSA-N 170.252 1.428 0 1 ADAF NCc1cccc2nc(N)ccc12 263620433 FRAGPLZAQYPMFF-UHFFFAOYSA-N 173.219 1.276 0 1 ADAF in-vitro N[C@H]1Oc2ccccc2[C@@H](O)S1 12504066 DVFUKUONLVBBEH-YUMQZZPRSA-N 183.232 1.045 0 1 ADAF in-vivo Oc1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1 100520652 UEUSVFILMLMQMI-WPRPVWTQSA-N 189.258 1.641 0 1 ADAF CC=Cc1cc(O)cc(=O)o1 2356414503 LAZYRSUGAIOZQO-UHFFFAOYSA-N 152.149 1.379 0 1 ADAF CC=CCC[C@@H](O)C1=C(C)C(=O)OC1 2356545632 WGPOFWGOLKSEIR-SNVBAGLBSA-N 196.246 1.577 0 1 ADAF CC[C@@H](C)Cn1c(C=O)ccc1CO 2356819213 FAHLCFGVIKKHSC-SECBINFHSA-N 195.262 1.839 0 1 ADAF Oc1cc(CCc2ccccc2)[nH]n1 4689845 FYWMEGMCEAIECQ-UHFFFAOYSA-N 188.230 1.901 0 1 ADAF CCn1nncc1C1=CCCN(C)C1 13739799 LXEKHJASZVFOEI-UHFFFAOYSA-N 192.266 1.017 0 1 ADAF CN1CC[C@H](C2=CN=CCC2)C1 26489425 GWBIBWHPIKQCCD-JTQLQIEISA-N 164.252 1.687 0 1 ADAF C[n+]1cccc(-c2ccc(O)cc2)c1 29135356 PBLLNZZTGSNWFR-UHFFFAOYSA-O 186.234 1.884 0 1 ADAF C=C/C=C/[C@]1(C)SC(=O)[C@@H](C)C1=O 37890988 BRCKKJBTFUMGCJ-JPWADCQBSA-N 196.271 1.966 0 1 ADAF Cc1nncn1-c1ccc(F)cc1 1772582200 UTFTXUMNDZHTCH-UHFFFAOYSA-N 177.182 1.715 0 1 ADAF C/C=C/Cc1c(O)cc(=O)oc1C 1857553736 JFWAJJNMFNJGHI-ONEGZZNKSA-N 180.203 1.772 0 1 ADAF O=Nc1[nH][nH]c2cccc1-2 2356309344 YBWYGKNZQZGSQR-UHFFFAOYSA-N 135.126 1.846 0 1 ADAF CC=CC=C[C@H](O)[C@@H]1CCC(=O)O1 2356467506 TUUOKFDGTUYGAJ-IUCAKERBSA-N 182.219 1.185 0 1 ADAF COc1nc2nccc-2c2occn12 1620858 IBGUGVJDZRPQMG-UHFFFAOYSA-N 189.174 1.436 0 1 ADAF N[C@@H](Cc1cccs1)N=O 958026566 PZQATBVYJUAEHQ-ZCFIWIBFSA-N 156.210 1.342 0 1 ADAF NC[C@H](O)C12CC3C[C@H](C1)C[C@H](C3)C2 1857536017 GLCFWAYXPRBRNU-GRGSRKJBSA-N 195.306 1.522 0 1 ADAF C=Cn1occ2nncc1-2 2356284182 RCCHWRWCFYJCTJ-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF CC(C)CC1=N[C@](C)([C@H](C)O)OC1=O 13368590 ICBYFJBBHAPJFF-XVKPBYJWSA-N 199.250 1.127 0 1 ADAF CN1CC=Nc2c(O)cccc2C1=O 27309187 ZIDLNFSAXLCDLK-UHFFFAOYSA-N 190.202 1.180 0 1 ADAF Nc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 29553843 HCTDOSGJQLYVRP-UTLUCORTSA-N 189.262 1.272 0 1 ADAF C[C@@H](c1ccccc1)[C@H](N)N=O 957756852 VDSDDJQSRSDDFJ-IONNQARKSA-N 164.208 1.841 0 1 ADAF C[C@@H](CCC(=O)O)N=O 81141170 LBXOMODGFWGOOY-BYPYZUCNSA-N 131.131 1.006 0 1 ADAF O=C(O)C1=C[C@H](c2ccccc2)ON1 202323094 JBXDZWLGXJWDIM-SECBINFHSA-N 191.186 1.231 0 1 ADAF C=Cn1nc2cncc-2o1 2356304911 HPOXWJOHUWNVIM-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF O=[S@@]1OCCN1c1ccccc1 15936634 SKTOHSXNBNWUOK-LBPRGKRZSA-N 183.232 1.102 0 3 ADAF CC/C=C\C[C@H]1C=CC(=O)O1 14649435 LBJZIOKZMWWEQD-VEMNSZJBSA-N 152.193 1.824 0 1 ADAF O=C(O)OCc1cncs1 98207730 KMTXKJAMNZYVII-UHFFFAOYSA-N 159.166 1.338 0 1 ADAF in-vitro C[Si](C)(C)[C@H](CC(=O)O)C(=O)O 195794133 RTXZCZFAAYFFKF-RXMQYKEDSA-N 190.271 1.254 0 1 ADAF in-vivo O=CN1CCCC[C@@H]1[C@@H]1C=NCC1 2356489679 GGZVJPRZONQVPC-VHSXEESVSA-N 180.251 1.088 0 1 ADAF C=CC=C[C@@H]1OC(=O)[C@H](CCC)[C@@H]1O 2356788794 CLZDSPMLLVOAQE-UTLUCORTSA-N 196.246 1.431 0 1 ADAF O=C1C[C@@H]2[C@@H](CCC23CC3)N1 1629573 UWUUUVYYOGWZAC-RNFRBKRXSA-N 151.209 1.065 0 1 ADAF CO[C@H]1CC=C2CCN(C)[C@H]2C1 219126971 AXZSAKUZOYELBQ-UWVGGRQHSA-N 167.252 1.426 0 1 ADAF CC[C@H](C)COC(=O)COC(C)=O 230507322 OBQRYHNHTBHZOI-ZETCQYMHSA-N 188.223 1.139 0 1 ADAF in-vitro Cc1ccc(/C=C/P(=O)(O)O)cn1 1911582443 LEPAHDUGYQSIID-SNAWJCMRSA-N 199.146 1.538 0 1 ADAF C=CC=CC[C@H](O)CC=CCCO 2356800406 QALVOPBPSAOURX-NSHDSACASA-N 182.263 1.808 0 1 ADAF C[C@H]1C[C@H]2C(=N)NC(=N)N[C@@H]2C[C@H]1C 26499520 KQNSOABYMIHDJR-LXGUWJNJSA-N 194.282 1.142 0 1 ADAF C[C@@H]1CO/C(=C2/C(=O)OC[C@@H]2C)C1 16952150 KCWJYNNUWACWBD-UNGAXTPMSA-N 182.219 1.490 0 3 ADAF CC[C@@H]1O[C@H](CC)Cc2[nH][nH]c(=O)c21 199212648 QBGBKKNKDMNHKQ-SVRRBLITSA-N 196.250 1.505 0 3 ADAF COC/C=C(/C)COC(C)=O 14590660 WCFJRBOLZVOWJK-DAXSKMNVSA-N 158.197 1.142 0 1 ADAF CC(=CC=CC[C@H](C)C(=O)O)C(=O)O 2356411784 ZBXYMKUZCWCGPC-QMMMGPOBSA-N 198.218 1.684 0 1 ADAF CC12C[C@H]3C[C@H](C1)CC(NN)(C3)O2 101668522 SKEGXTYBWNYQFR-LGUIWLBCSA-N 182.267 1.145 0 1 ADAF Cc1[nH]c2cccc(F)c2c1C(N)=O 587635170 DXONSJGXZORMES-UHFFFAOYSA-N 192.193 1.714 0 1 ADAF c1ccc2nn([C@@H]3CCCO3)nc2c1 5822717 JFDIFIZRTODRQX-JTQLQIEISA-N 189.218 1.740 0 1 ADAF COc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1N 40442333 GRAHABHHHLNBDF-PTRXPTGYSA-N 189.258 1.997 0 1 ADAF Cc1[nH]ncc1[C@H](N)c1ccccc1 95921491 LEVGFVRCRUTFFT-LLVKDONJSA-N 187.246 1.766 0 1 ADAF CC1(C)O[C@]2(C)CCC(=O)[C@@H]1O2 100843978 OTLFRLIFWKULII-IONNQARKSA-N 170.208 1.260 0 1 ADAF CCOC(=O)[C@@]12[C@H]3CC[C@@H]1[C@@H]2C(=O)C3 1651503 AUDPPLJGEFKHCK-QJSROADHSA-N 194.230 1.165 0 1 ADAF CN1CCN=C1CCc1cccnc1 13491689 RJTDYOCPPJVQMJ-UHFFFAOYSA-N 189.262 1.358 0 1 ADAF CC1(C)[C@H]2CC[C@H](C2)[C@]1(O)CO 33961493 AVCGLLALGWYORY-QXFUBDJGSA-N 170.252 1.166 0 1 ADAF biogenic,in-vitro CO[C@@]12C=C(C)[C@H](CC1)C[C@@H]2C(=O)O 102978395 NVYJFKDXIWMTOS-FXPVBKGRSA-N 196.246 1.832 0 1 ADAF N[C@@H](COc1ccccc1F)N=O 957643986 WCCZEKARUZSRJS-MRVPVSSYSA-N 184.170 1.256 0 1 ADAF Cc1cncc2c1CC(=O)N[C@H]2C 33831423 NUJFYQDHTBBYKQ-ZETCQYMHSA-N 176.219 1.123 0 1 ADAF biogenic,in-vitro CCCc1ncc2c(C)nnc(O)n12 29416399 MBZDPTQJGWURBR-UHFFFAOYSA-N 192.222 1.091 0 1 ADAF Fc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100056372 ZSOIHXILUCIPIN-AXFHLTTASA-N 192.237 1.829 0 1 ADAF CC(=O)O[C@@H]1C[C@H]2CCC[C@H]1N2C 253698970 SEGNDTHRZAYKPQ-OPRDCNLKSA-N 183.251 1.175 0 1 ADAF C[C@H]1C=C(CO)c2ccncc21 14638330 CXMIZBYDTIGEEV-ZETCQYMHSA-N 161.204 1.574 0 1 ADAF C[C@@H]1CC[C@@H]2CCOC(=O)[C@H]12 86053074 HVQDVKHZEKJXAZ-BWZBUEFSSA-N 154.209 1.596 0 1 ADAF C[C@@H]1CC[C@]2(O)[C@H](C)CN(C)C[C@@H]12 238751214 PZZXYDQKZIGACT-ZNSHCXBVSA-N 183.295 1.345 0 1 ADAF C[C@@]1(C(=O)O)[C@H]2CCC(C(=O)O)=C[C@@H]21 2356521105 KAEHGURFOWYTCN-MHYGZLNHSA-N 196.202 1.128 0 1 ADAF CC=C(C)[C@H](O)[C@@H](C)[C@@H](O)C(C)C 2356538091 RBOXPRAUSNOGIX-DCAQKATOSA-N 186.295 1.967 0 1 ADAF O[C@@H]1[C@H](O)CC=C[C@@H]1c1ccccc1 13539865 XONDYKPFRMLYJM-UTUOFQBUSA-N 190.242 1.452 0 1 ADAF in-vitro C[C@@H]1OC[C@@]2(CCN(C)C2)S1 27900744 LNYQVLRCYAJKCE-SFYZADRCSA-N 173.281 1.170 0 1 ADAF CC1(C)N[C@@H]1[C@@H](O)c1ccccc1 31761342 AFVPSAZLZDJJRJ-VHSXEESVSA-N 177.247 1.470 0 1 ADAF C[C@]12CO[C@@]3(C(N)=O)C[C@@H]1CC[C@]32C 169299774 IEKXOKKGACYOKS-DMLMCSCLSA-N 195.262 1.067 0 1 ADAF CO[C@@H]1CC2(CCN(C)CC2)O[C@H]1C 13741185 FXIOLNATUCENGS-VHSXEESVSA-N 199.294 1.275 0 1 ADAF COc1ccc2c(c1)[C@@H]1CC[C@H]2[C@@H]1N 40676857 KVGKYNHNCMDTBH-SCVCMEIPSA-N 189.258 1.997 0 1 ADAF Cc1cccc([C@H](N)N=O)c1 957756797 QETPZNNPCZZMEJ-MRVPVSSYSA-N 150.181 1.719 0 1 ADAF C[C@H]1C[C@H]2NC(=N)NC(=N)[C@@H]2C[C@@H]1C 26499522 KQNSOABYMIHDJR-RULNZFCNSA-N 194.282 1.142 0 1 ADAF C/C=C\C=C\C=C\C(=O)O 4683085 IAAPVNQZSBLWKH-ZQCKCTFASA-N 138.166 1.760 0 1 ADAF CCC[C@@H]1CC=C(C(=O)OCC)CN1 13823735 PBDLIDFHSGTPFH-SNVBAGLBSA-N 197.278 1.638 0 1 ADAF NCC1(CC(=O)O)C[C@@H]2CCC[C@@H]2C1 38392221 GSBZRDSCOPXLJJ-SLHIUPAKSA-N 197.278 1.616 0 1 ADAF N[C@@H](N=O)c1cccs1 958026609 ZUJZGQRATLSZSW-YFKPBYRVSA-N 142.183 1.472 0 1 ADAF C=C1C=C(OC)C(OC)C(OC)=C1 2356285630 AZRSMQOMMGTLIM-UHFFFAOYSA-N 182.219 1.632 0 1 ADAF C[C@@H]1[C@H]2S[C@@H]([C@@H]1C)S2=O 100829306 MDLUYFYDCNUJHX-LLBRSNDMSA-N 162.279 1.420 0 1 ADAF endogenous,in-man CC(=O)CCCc1cccc(=O)o1 14649570 PQEKEYKFSWTAJS-UHFFFAOYSA-N 180.203 1.552 0 1 ADAF Cc1cncc([C@@H]2CN3CC[C@@H]2C3)n1 26830509 RADOYUDOTJZTNO-NXEZZACHSA-N 189.262 1.204 0 1 ADAF O=C(c1ccccc1)N1O[C@H]2C=C[C@H]21 73159248 VDKSLWYIAMRBMI-ZJUUUORDSA-N 187.198 1.381 0 1 ADAF CC1(C)[C@H]2CC(=O)O[C@@]1(C)C[C@H]2O 100897781 CLHVOQQIYBCJNZ-PJKMHFRUSA-N 184.235 1.099 0 1 ADAF in-vitro S=CNCc1ccco1 200522968 BDAKRWHGDWIWEU-UHFFFAOYSA-N 141.195 1.326 0 1 ADAF in-vitro CC1=CCC[C@@H](OC(N)=O)C1 5757642 SYCOBYSWOLOHAL-SSDOTTSWSA-N 155.197 1.581 0 1 ADAF C=C1C=NC(C)=NC1=N 6764017 AXFPKNUSOMMYRV-UHFFFAOYSA-N 121.143 1.023 0 1 ADAF in-vivo CNCC(=O)C[C@@H](CC(C)C)C(C)=O 96178205 WUXWFMUCGZISHS-SNVBAGLBSA-N 199.294 1.416 0 1 ADAF C=C1C=C(C)n2nc(N)cc2N1 958004531 POUZWDGPUWEWJM-UHFFFAOYSA-N 162.196 1.265 0 1 ADAF O=Nc1ccn2[nH]ccc12 2356416225 MCWCVZFDJZIXBM-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF CC1=C2COC[C@H](C)[C@@H]2C[C@H]1O 13311198 ARNWFAZETRLOCG-KADJCCMJSA-N 168.236 1.350 0 1 ADAF CC1(C)[C@@H]2CC(=O)[C@@]1(C)[C@H](O)C2 5456452 UNOCSJVDJYDPTN-NYNCVSEMSA-N 168.236 1.373 0 1 ADAF in-vitro N[C@]12CC[C@@H](C1)c1c(O)cccc1C2 100681499 KEQGWRINAFQXIE-CABZTGNLSA-N 189.258 1.913 0 1 ADAF CCC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2C 100858267 TUIVYXUOOMYSLZ-GUBZILKMSA-N 197.278 1.565 0 1 ADAF Cc1cc(C)n2nc(S)nc2c1 103268065 HEKPGVRHVPFHIE-UHFFFAOYSA-N 179.248 1.635 0 1 ADAF N[C@H](N=O)[C@H](Cc1ccccc1)N=O 957756901 ZPJDNIXSAWLWMQ-DTWKUNHWSA-N 193.206 1.415 0 1 ADAF O/C(=C\C1=NCCN1)c1ccccc1 102923200 YIQWKMPICZJEHT-NTMALXAHSA-N 188.230 1.587 0 1 ADAF C[C@H]1C=C=C[CH-]1 1144940055 ZYCHEQXDGNSCJO-ZCFIWIBFSA-N 79.122 1.552 0 1 ADAF Cc1cc([C@H]2C[C@H](CF)CN2C)on1 40640211 NHHYOORMWRSRQP-RKDXNWHRSA-N 198.241 1.945 0 1 ADAF CCC=C1C=C(C=CCO)C(=O)O1 2356640344 YGPGUEZTBZXORL-UHFFFAOYSA-N 180.203 1.312 0 1 ADAF C[C@H]1CC[C@H](C(=O)NCC(=O)O)CC1 100933127 LGKJOTKXLOXQEG-OCAPTIKFSA-N 199.250 1.014 0 1 ADAF OC[C@]12C=C[C@@H](C1)c1ccccc12 102966023 LQNXISFTMGITAS-CABZTGNLSA-N 172.227 1.974 0 1 ADAF C[C@@H]1CC(N)=N[C@@H]1Cc1ccccc1 13781179 QAMVVXGBLGQJGJ-MWLCHTKSSA-N 188.274 1.995 0 1 ADAF C[C@H]1N=Nc2ncccc2N1 26502780 PSPHWWADAZCPDP-RXMQYKEDSA-N 148.169 1.937 0 1 ADAF COC[C@@H]1CNc2ncccc21 95884175 UOZNLDHFVICRIK-ZETCQYMHSA-N 164.208 1.237 0 1 ADAF C[C@@]12[C@@H](N)[C@H]3[C@H]4[C@H]5C[C@H]3[C@H]1[C@@H]5C[C@H]42 195034858 AGDMCMAFLKCRMK-PULTWWQVSA-N 175.275 1.482 0 1 ADAF CCC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2 100858321 GSTSHGWHXRRCHO-XHNCKOQMSA-N 183.251 1.223 0 1 ADAF C[C@]12[C@H]3C[C@@H]4[C@@H]5C[C@H]([C@H]([C@@H]53)[C@@H]1N)[C@@H]42 195034908 AGDMCMAFLKCRMK-SDLCUAEDSA-N 175.275 1.482 0 1 ADAF Cc1ccnc2[nH]c([C@@H]3O[C@H]3C)nc12 586916637 BOZPKMHLYKOHOO-POYBYMJQSA-N 189.218 1.726 0 1 ADAF Cn1cc([C@H](N)N=O)c2ccccc21 957965177 QXIWWMVBTQLNRL-SNVBAGLBSA-N 189.218 1.902 0 1 ADAF CC(=O)Nc1sccc1[C@@H](N)N=O 958016717 WICHVQSIMAUJCB-LURJTMIESA-N 199.235 1.430 0 1 ADAF N[C@H](Cc1cccs1)N=O 958026561 PZQATBVYJUAEHQ-LURJTMIESA-N 156.210 1.342 0 1 ADAF CCOC1=CC[C@H]2CC[C@H]1N2C 2356595029 PXLVPMMLLRSAJQ-RKDXNWHRSA-N 167.252 1.773 0 1 ADAF CC=CC1=C(C=C[C@@H](C)O)COC1=O 2356713099 YMVSQSLGMRTXPS-MRVPVSSYSA-N 194.230 1.353 0 1 ADAF CCSCc1cc(=O)c(O)co1 64526817 BOZGBIVLELURMD-UHFFFAOYSA-N 186.232 1.599 0 1 ADAF in-vivo Cc1cnc(C[C@@H](N)N=O)s1 958048844 TYQANKNIPZLYKU-YFKPBYRVSA-N 171.225 1.045 0 1 ADAF CN1[C@H]2CC[C@@H]1C[C@H]2c1ccnnc1 58538141 CZOBPXOJOUBLHR-VWYCJHECSA-N 189.262 1.427 0 1 ADAF CNC12C[C@H]3CC1C[C@@H](C3)C2 101505194 QBTYINCSCXTRCI-LGUIWLBCSA-N 151.253 1.785 0 1 ADAF C[C@@H]1OC2(CCN(C)CC2)CS1 27895410 SEAOIMROVSRHCL-MRVPVSSYSA-N 187.308 1.560 0 1 ADAF C1=C(c2cccnc2)C[C@@H]2CC[C@@H]1N2 100025340 OWYJMZSLCXNXPU-RYUDHWBXSA-N 186.258 1.989 0 1 ADAF Cc1cc(OC(=O)N(C)C)no1 103198079 KHMWTSQAHPMPEK-UHFFFAOYSA-N 170.168 1.043 0 1 ADAF Cc1noc(C)c1CC[C@@H](N)N=O 957756671 HHKCREDYSKNNFY-QMMMGPOBSA-N 183.211 1.275 0 1 ADAF CC[C@@H](C)c1ccc(CO)c(=O)o1 2356807897 YGWDSGLEFHLHNC-SSDOTTSWSA-N 182.219 1.646 0 1 ADAF Cn1cc(C(F)(F)F)sc1=N 169334174 RBUZRAKMBUOGKV-UHFFFAOYSA-N 182.170 1.585 0 1 ADAF C[C@H]1C[C@@]2(CO1)CN1CCC2CC1 13454519 DXEVNKKMGQXZKF-ONGXEEELSA-N 181.279 1.507 0 1 ADAF Cc1nnc(S)n2c(C)nc(C)c12 29404713 LCDHCYIGYIFBDE-UHFFFAOYSA-N 194.263 1.338 0 1 ADAF c1ncc([C@H]2CC3CCN2CC3)cn1 71295485 OVLSQYYQFHPTDY-LLVKDONJSA-N 189.262 1.633 0 1 ADAF CC[C@](C)(N)CC[S@@](C)(=N)=O 209736835 ROCLWLHJSYAVQF-CPCISQLKSA-N 178.301 1.180 0 1 ADAF CCCC[C@@H](O)C=CC=CC(=O)O 2356336576 LQLIXKNTFAWRFM-SECBINFHSA-N 184.235 1.735 0 1 ADAF CN1COC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 2356716516 OWJKLWHQYYNSBK-QEYWKRMJSA-N 167.252 1.321 0 1 ADAF COc1cc[n+](C)c2ccccc12 900165 KPTSUNASDHGNQY-UHFFFAOYSA-N 174.223 1.673 0 1 ADAF biogenic,in-vitro CCN[C@]12CC[C@H](C1)C(C)(C)C2=O 1862694 OAJYRMXVFZZNSK-LDYMZIIASA-N 181.279 1.744 0 1 ADAF CC(C)CO[C@H]1CCN2C[C@H]1OC2=O 28705284 YOGVFFRGTMXMRZ-DTWKUNHWSA-N 199.250 1.252 0 1 ADAF C[C@@H]1CC[C@@H](O)/C=C/C=C\C(=O)O1 101456011 SEURXENDYJJSDO-DKWSLFAKSA-N 182.219 1.185 0 1 ADAF C=C1C=C(C(=O)O)n2nc(C)cc2N1 958004560 XEFRSYZDWVBGAA-UHFFFAOYSA-N 191.190 1.056 0 1 ADAF OC1=CN(O)c2ccccc2N1O 2356841628 DNQJPOZCTNGNPJ-UHFFFAOYSA-N 180.163 1.448 0 1 ADAF Cc1nccc2[nH]c(C[C@@H](C)O)nc12 586894107 ZXNIJQSPQHIZGM-ZCFIWIBFSA-N 191.234 1.190 0 1 ADAF C=C1C=C(C)n2ncc(C=O)c2N1 958004526 NPSVEGJXKLYUGW-UHFFFAOYSA-N 175.191 1.496 0 1 ADAF Fc1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1 28117487 ZSOIHXILUCIPIN-MXWKQRLJSA-N 192.237 1.829 0 1 ADAF CCCc1nc2cnccc2c(=O)[nH]1 653711362 DTOICLMOAYVTCP-UHFFFAOYSA-N 189.218 1.271 0 1 ADAF CCC=CC[C@H]1[C@@H](C(=O)O)CC[C@H]1O 2356647749 FRUCUWUFGHVLGX-LPEHRKFASA-N 198.262 1.814 0 1 ADAF CC[C@@H](COC(C)=O)n1ccnc1 40556755 JNMORQACKRWTKM-VIFPVBQESA-N 182.223 1.397 0 1 ADAF Clc1cccc(-c2nc[nH]n2)n1 103231366 FCSVPEUUDBWASP-UHFFFAOYSA-N 180.598 1.520 0 1 ADAF CC[C@H]1C[C@@H]2C[C@@H](NC(C)=O)[C@@H]1C2 169295993 DUPBBXMGYXAPCU-UKKRHICBSA-N 181.279 1.947 0 1 ADAF CC1=[N+]([O-])[C@H](C)CC1 27103873 QZIQCGJHQODACE-RXMQYKEDSA-N 113.160 1.140 0 1 ADAF C=CC=C[C@@H](O)CC(=CCC)C(=O)O 2356633286 SSSYMZDZKBTBDM-SNVBAGLBSA-N 196.246 1.901 0 1 ADAF COc1ccccc1[C@@H](N)N=O 957756577 ARIYSUJWBIBQIP-QMMMGPOBSA-N 166.180 1.419 0 1 ADAF CS[C@@H](C)C[C@@H](CN)CC(=O)O 1857637117 MSBBEWFKFWYSOT-NKWVEPMBSA-N 191.296 1.178 0 1 ADAF C[C@@H]1CCN2CC=C[C@@H]12 2356675652 CSKRFYUNLAVIQP-SFYZADRCSA-N 123.199 1.267 0 1 ADAF CC1(C)[C@@H]2C=C(NN)[C@@]1(C)CC2 3246465 OUBHXRGYYSWFBR-OIBJUYFYSA-N 166.268 1.790 0 1 ADAF C1=C(c2cccnc2)[C@H]2CC[C@H](C1)N2 100025354 AONUHPWWLDAFQS-CMPLNLGQSA-N 186.258 1.989 0 1 ADAF CN[C@@H]1C[C@@H]2O[C@@H]1c1ccccc12 101460269 ORIVPRRHLYANQH-OUAUKWLOSA-N 175.231 1.791 0 1 ADAF CCCCC(=O)[C@]12C[C@H]1COC2=O 2356629138 RKQCUDCWCLWSDV-XVKPBYJWSA-N 182.219 1.309 0 1 ADAF C=C1Nc2ccc(F)cc2C(=O)N1N 957650939 QGAXIJHKHUHADX-UHFFFAOYSA-N 193.181 1.038 0 1 ADAF C=C1Nc2sc(C)cc2C(=O)N1N 958059137 LPRCZCSHYFNOCC-UHFFFAOYSA-N 195.247 1.269 0 1 ADAF CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CO 14657464 MDUZMEFTWKMVTF-GUBZILKMSA-N 152.237 1.971 0 1 ADAF CC(C)CCC(=O)[C@@]12C[C@@H]1COC2=O 2356325182 NJQWHNPHQHOGBD-LDYMZIIASA-N 196.246 1.555 0 1 ADAF C[C@@H]1C(=O)O[C@H](C(C)(C)C)C[C@@H]1O 2356692348 SNEBJSGHVJEGQQ-FXQIFTODSA-N 186.251 1.345 0 1 ADAF N[C@@H](N=O)[C@H](Cc1ccccc1)N=O 957756902 ZPJDNIXSAWLWMQ-IUCAKERBSA-N 193.206 1.415 0 1 ADAF CC[C@@H](C)/C(=C/C(=O)O)C(=O)OC 1857582127 KDTBTHVAJMXNRP-XOQWBGJWSA-N 186.207 1.217 0 1 ADAF CCOC(=O)C=CCCC[C@@H](C)O 2356394964 IMWMUIJDODQYOR-SECBINFHSA-N 186.251 1.657 0 1 ADAF CC1=C2C(=O)OC[C@]23C=CO[C@@]3(C)O1 1655087 QQTXGOCQZKBVFH-VHSXEESVSA-N 194.186 1.094 0 1 ADAF C[C@]12CCCC[C@@]1(Cl)[N+]([O-])=[N+]2[O-] 25983879 OUNAPVVWLVCGJP-NKWVEPMBSA-N 190.630 1.741 0 1 ADAF COc1cccc2c1[C@H]1C[C@@H]2C[C@@H]1N 40712782 RYBZYYNHNNJNNT-JEZHCXPESA-N 189.258 1.997 0 1 ADAF CSCC/C=C/[C@@H](O)CC(=O)O 98207984 XJDXZZBSTXLALG-NUOXCJHRSA-N 190.264 1.131 0 1 ADAF in-vitro CC1=CSC2=NC(=O)CCCN12 653692157 XJEYYVBADLSTEK-UHFFFAOYSA-N 182.248 1.573 0 1 ADAF C=C1Nn2c(nc(C)c2C=O)S1 957875753 DASSGZXSWGWHNO-UHFFFAOYSA-N 181.220 1.124 0 1 ADAF C=C1C=C(C)n2nc(C(=O)O)cc2N1 958004507 HCLRUGYJHITVRE-UHFFFAOYSA-N 191.190 1.381 0 1 ADAF CC1=C[C@H]2CC[C@@]1(O)C(C)(C)O2 2356410286 GQIICITVAFFRLN-SCZZXKLOSA-N 168.236 1.635 0 1 ADAF C[C@H]1N[C@H](C)SCS1 13460366 SORBXLXSXNAVRV-WHFBIAKZSA-N 149.284 1.706 0 1 ADAF endogenous,in-man COC1=CC[C@H](C(=O)O)C=C1 26247081 HBLDEUIMRBEUHY-ZCFIWIBFSA-N 154.165 1.177 0 1 ADAF O=C(c1ccccc1)N1O[C@@H]2C=C[C@@H]21 73159261 VDKSLWYIAMRBMI-VHSXEESVSA-N 187.198 1.381 0 1 ADAF C[C@H]1CC[C@@H]2[C@H](C)CO[C@@H](O)[C@@H]12 95884184 DUQRVHURUWMFMN-LOLPMWEVSA-N 170.252 1.633 0 1 ADAF CN1C[C@H](O)c2cc([O])c(O)cc21 100770539 YNKQTALYBHMWCC-VIFPVBQESA-N 180.183 1.019 0 1 ADAF endogenous,in-man Cc1cc([C@@H]2[C@@H]3CC[C@@H]2NC3)on1 101070390 KFULFWHCQIMTLB-KHQFGBGNSA-N 178.235 1.448 0 1 ADAF c1c[nH]c(-c2cnno2)c1 2356283101 DJHVUVIRRMQULJ-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@@H]1C(=O)O2 1653466 STDACQJNAMJPHU-MUWHJKNJSA-N 170.208 1.465 0 1 ADAF C/C=C/CCCOC(C)=O 33841432 SXIMDPDAXHQFFD-ONEGZZNKSA-N 142.198 1.906 0 1 ADAF in-vitro,metabolite CC1(C)[C@@H]2CC[C@](CN)(C2)[C@@H]1O 102968660 HQNXREZGKYCHPT-NQMVMOMDSA-N 169.268 1.132 0 1 ADAF C1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2[C@H]2CNC[C@@H]12 169330151 AEBHPPWUGKUJQL-SDONNHMOSA-N 173.259 1.440 0 1 ADAF NCC[C@@]1(O)C[C@H]2C[C@@H]3C[C@H](C[C@@H]31)C2 169363235 IOSWNQSWIDISOG-LDMBFOFVSA-N 195.306 1.522 0 1 ADAF Cn1ccc2c([C@H](N)N=O)cccc21 957968182 UIAHTEIZTXRQHU-SNVBAGLBSA-N 189.218 1.902 0 1 ADAF Cn1cc(-c2ccc3c[nH]nc3c2)cn1 584639613 SQHMXXKTQYXFRK-UHFFFAOYSA-N 198.229 1.963 0 1 ADAF NCn1cc(-c2ccccc2)c(=O)o1 28380943 RCLSUBGBUKHELC-UHFFFAOYSA-N 190.202 1.025 0 1 ADAF CNC(=O)[C@H]1C(C)(C)C1(Cl)Cl 103197125 VTJPEEIWPDYYAA-BYPYZUCNSA-N 196.077 1.562 0 1 ADAF O=C1CC[C@@H]2[C@H](O1)C2(Cl)Cl 26576062 UYXKTFSMZDFGBP-WUJLRWPWSA-N 181.018 1.496 0 1 ADAF Cc1nc2ncnn2c2c1CCS2 28019219 YVYIBRIAQZYPCA-UHFFFAOYSA-N 192.247 1.081 0 1 ADAF N[C@@H]1C[C@@H]2C[C@H]1c1c(O)cccc12 26151395 KUBARCJNXNYAPD-NBEYISGCSA-N 175.231 1.694 0 1 ADAF COc1ccc2c(c1)[C@H]1C[C@@H](N)[C@@H]2C1 26284606 HDPGOTIARLPQNF-NZXMKCKXSA-N 189.258 1.997 0 1 ADAF CC[C@H]1O[C@]2(C)OCC[C@H]1O2 100773211 CWTQYXSFDFSPQG-PRJMDXOYSA-N 158.197 1.274 0 1 ADAF endogenous,in-man CC1(C)[C@@H]2CC(=O)[C@]1(C)[C@@H](O)C2 100897121 UNOCSJVDJYDPTN-BYULHYEWSA-N 168.236 1.373 0 1 ADAF in-vitro C=Cc1cc2c(cn1)C(=O)OCC2 238740570 YXEZXGJYPKMKEJ-UHFFFAOYSA-N 175.187 1.438 0 1 ADAF CCCCOc1cnccn1 26672073 WMQFMIIKANZHJG-UHFFFAOYSA-N 152.197 1.656 0 1 ADAF COc1cccc(C(F)(F)F)[n+]1C 96938846 XAYGWNIOPNSYHA-UHFFFAOYSA-N 192.160 1.539 0 1 ADAF Oc1cc2ccccc2n1O 112997183 OLBQZZYPZKSDEP-UHFFFAOYSA-N 149.149 1.584 0 1 ADAF COc1ccc2c(c1)[C@H]1CC[C@@H]2[C@@H]1N 40676855 KVGKYNHNCMDTBH-UMNHJUIQSA-N 189.258 1.997 0 1 ADAF C1=C[C@H]2C=C[C@@H]2C1 64624370 PZWQRDVVVKIYLX-BQBZGAKWSA-N 92.141 1.749 0 1 ADAF in-vitro CC(C)=CC=C[C@@]1(C)CCNC(=N)N1 2356468538 HESWCJDXWDNXCR-NSHDSACASA-N 193.294 1.785 0 1 ADAF c1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1 3812162 GYACOUGJSVTBRX-MXWKQRLJSA-N 174.247 1.690 0 1 ADAF in-vivo C[C@@H]1C/C=C/[C@H](O)CCCC(=O)O1 13373794 VKDMNNPYTXNZQZ-COKDONQUSA-N 184.235 1.409 0 1 ADAF Cc1cc(C2=C[C@@H]3CC[C@H](C2)N3)on1 29470996 IYXCVEYPIOWYPU-VHSXEESVSA-N 190.246 1.891 0 1 ADAF COCCC[C@@H]1C(=O)O[C@H]2CCC[C@H]21 45167077 JFXYXYOSRNYUFD-GUBZILKMSA-N 198.262 1.755 0 1 ADAF C[C@H]1[C@H]2S[C@@H]([C@@H]1C)[S@@]2=O 238763904 MDLUYFYDCNUJHX-RTNIUAOWSA-N 162.279 1.420 0 1 ADAF CCC/C=C/C=C/[C@H](O)CC(=O)O 263614630 PHDSHECSYICDQB-IAKNQCKFSA-N 184.235 1.735 0 1 ADAF in-vitro O=Cc1ccc2cc(O)[nH]c2c1 957950685 DAUYZYJDXWHRHB-UHFFFAOYSA-N 161.160 1.686 0 1 ADAF Cc1cc(=O)c(O)c(-c2ncco2)o1 1857744880 CQCPIDIGNFBPPC-UHFFFAOYSA-N 193.158 1.309 0 1 ADAF O=c1ccoc(-c2ccc(O)cn2)c1 2356432093 PETCHQVIMLVZNY-UHFFFAOYSA-N 189.170 1.407 0 1 ADAF COc1cccc2c1[C@H]1CC[C@@H]2[C@@H]1N 40442331 GRAHABHHHLNBDF-SBMIAAHKSA-N 189.258 1.997 0 1 ADAF N[C@H]1C[C@H]2C[C@@H]3C[C@H](C[C@H]13)C2 141771767 QHBXVCQWOXVNJK-ZJDVBMNYSA-N 151.253 1.770 0 1 ADAF C[C@H](CCCC(=O)N(C)C)N(C)C 40977081 BSNFAVUDCMUSGW-SECBINFHSA-N 186.299 1.195 0 1 ADAF N=C(N)OCc1ccc(Cl)cc1 96909790 ROJJXZGNTYKUBL-UHFFFAOYSA-N 184.626 1.750 0 1 ADAF N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1 1857612614 LOMLRBVYEJFUID-LLHIFLOGSA-N 188.274 1.922 0 1 ADAF Cc1cc(=O)c(O)cn1C(C)C 1857616762 FDHNNELWFDIXFV-UHFFFAOYSA-N 167.208 1.443 0 1 ADAF C=Cn1ccc2nonc21 2356284080 MYUCRZXNFRMEQV-UHFFFAOYSA-N 135.126 1.125 0 1 ADAF Cc1cc(C)[n+]2c(c1)C=CC2 1616887 SVQBEAGGCQTXEC-UHFFFAOYSA-N 146.213 1.618 0 1 ADAF CCn1cc(C2=CCCN(C)C2)nn1 13739798 BFFNUXCFIAZLRG-UHFFFAOYSA-N 192.266 1.017 0 1 ADAF N[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2C[C@H]2[C@@H]1[C@H]3[C@H]42 169362722 QJVKRKOJYPDHKU-PKHZAFQGSA-N 161.248 1.092 0 1 ADAF C[C]1C=C(C)C(C(=O)O)=C(C)N1 2356852402 IXTCNZITIKRALE-UHFFFAOYSA-N 166.200 1.446 0 1 ADAF CN(C)CCCNc1ccco1 1772578554 WVTOKHYANCLMTI-UHFFFAOYSA-N 168.240 1.643 0 1 ADAF O=c1oc(-c2cccc(F)c2)ns1 1849960 JNKCXBIQAXXLDO-UHFFFAOYSA-N 197.190 1.902 0 1 ADAF Cc1cc([C@@H]2CC[C@H]3CC[C@@H]2N3)on1 29469964 OBXPPKAMRJPOCT-AEJSXWLSSA-N 192.262 1.981 0 1 ADAF N=C(c1ccccc1)P(O)O 101130649 HYRMSZQUBBPTOQ-UHFFFAOYSA-N 169.120 1.308 0 1 ADAF CN[C@H]1[C@@H](C)[C@H]2CC[C@@H]1C2 17286752 SRSJBDRTSTTYEE-MAUMQABQSA-N 139.242 1.640 0 1 ADAF Fc1cccc(N2C[C@@H]3C[C@@H]2CN3)c1 101137931 NLGZBEQXRSLWNZ-GXSJLCMTSA-N 192.237 1.376 0 1 ADAF C[C@@H]1O[C@@H]1[C@@H]1CC[C@]2(C)O[C@H]2C1 299848964 YIEDFHHVUWKOEV-SVSWQMSJSA-N 168.236 1.731 0 1 ADAF C=C1Nc2ccc(N)cc2C(=O)O1 958575155 ZBHQTDIAANDXDK-UHFFFAOYSA-N 176.175 1.322 0 1 ADAF CC=CC1=C([C@H](O)C=CC)COC1=O 2356835477 KSFVDKYNCGJLQD-SNVBAGLBSA-N 194.230 1.353 0 1 ADAF COC(=O)C[C@@H](OC)c1ccccc1 409666 KGPCYWGHIZJCBO-SNVBAGLBSA-N 194.230 1.937 0 1 ADAF CC12CC3(O)CC1(C)CC3(O)C2 84652452 UWQGJTMKICCRFU-UHFFFAOYSA-N 168.236 1.062 0 1 ADAF C[C@H](O)C[C@@]1(C)CC=CC(=O)O1 95911462 MPNRRWXMYCTIKL-IONNQARKSA-N 170.208 1.019 0 1 ADAF biogenic,in-vitro C[C@@]12C[C@@H]3C[C@@](N)(C1)C[C@@](CO)(C3)C2 100053845 YANGLOGEEOBUMT-NNYUYHANSA-N 195.306 1.667 0 1 ADAF world CC(C)=C1[C@H]2C[C@@H]2[C@@H]2[C@@H](C(=O)O)[C@H]12 102980920 IDPHIODYRLZABH-BZQIZSTOSA-N 178.231 1.919 0 1 ADAF Cc1ccccc1C[C@H](N)N=O 957756696 IUNXZLICUSZXHK-SECBINFHSA-N 164.208 1.589 0 1 ADAF CC(C)(O)C=CCC1=CCOC1=O 2356702548 JQLGFJVAPASLOL-UHFFFAOYSA-N 182.219 1.187 0 1 ADAF CO[P@](N)(=O)SC 3874232 NNKVPIKMPCQWCG-LURJTMIESA-N 141.132 1.063 0 1 ADAF in-man N[C@@H]1C[C@H]2C[C@@H]1c1cc(O)ccc12 26151364 IXHRIMVEDCFTIZ-DIMCTHFVSA-N 175.231 1.694 0 1 ADAF CCCC[C@@H]1COCCC(N)=N1 26578827 YXURWRQCUHZROM-MRVPVSSYSA-N 170.256 1.323 0 1 ADAF in-vivo Cn1cc[n+](C)c1/C=C/c1ccco1 40980237 FYUPLTRIGMQWCE-AATRIKPKSA-N 189.238 1.613 0 1 ADAF N=Cc1ncc2o[nH]cc1-2 2356371761 PLNSZUYLEIUQFN-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CN1COC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 2356716514 OWJKLWHQYYNSBK-AATLWQCWSA-N 167.252 1.321 0 1 ADAF CO[C@]12C=C(C)[C@H](CC1)C[C@@H]2C(=O)O 5757780 NVYJFKDXIWMTOS-KKZNHRDASA-N 196.246 1.832 0 1 ADAF O=C(O)[C@@H]1C=CC(Cl)=CC1 26255383 JAWQNNZRDJNEDL-RXMQYKEDSA-N 158.584 1.770 0 1 ADAF OC[C@@H](O)c1cc(C2CCCC2)[nH]n1 1857588570 RCIDONKBFZZHET-SNVBAGLBSA-N 196.250 1.093 0 1 ADAF C[C@@H]1COC(=O)C1=C1C[C@@H](C)CO1 1857622134 KCWJYNNUWACWBD-RNFRBKRXSA-N 182.219 1.490 0 1 ADAF c1cc(-c2nnco2)c[nH]1 2356523253 LKRNKJYWFSSJDI-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF COc1ccc2c(c1)C(=O)[C@@H](N=O)C2 18206118 KBIADXUEYQIIKA-VIFPVBQESA-N 191.186 1.569 0 1 ADAF CC(C)CCN1CC(=O)N=N1 1772656651 NRFSJPLMHMLGTM-UHFFFAOYSA-N 155.201 1.242 0 1 ADAF Cc1cc(N=O)no1 73165986 CLAWAIVJQMYYJE-UHFFFAOYSA-N 112.088 1.381 0 3 ADAF CN(C)c1ccc(N(C)N=O)cc1 27650804 ZCMFHRZNFQGODD-UHFFFAOYSA-N 179.223 1.870 0 1 ADAF C[C@H]1C[C@H]2NC(=N)NC(=N)[C@H]2C[C@H]1C 34801958 KQNSOABYMIHDJR-VGRMVHKJSA-N 194.282 1.142 0 1 ADAF CCCC=CC[C@H](N)CC(=O)O 2356582312 FBJHAMGGVKCNEB-QMMMGPOBSA-N 171.240 1.535 0 1 ADAF Cc1coc([C@H]2CN3CCC2CC3)n1 13887495 NCDSFSBJHABNAA-JTQLQIEISA-N 192.262 1.792 0 1 ADAF C[C@@H]1CC[C@H]2[C@H](C1)OC(=O)[C@@H]2C 34276224 FGDINYRLQOKVQS-BGZDPUMWSA-N 168.236 1.984 0 1 ADAF endogenous,in-man C=CC=C[C@@H]1O[C@@H](C)C[C@H]1O 2356742563 GUXAFFOQBHDGJZ-YIZRAAEISA-N 154.209 1.267 0 1 ADAF Nc1c(O)[nH]c2ccc(F)cc12 957650938 PPVWJRALTHHPST-UHFFFAOYSA-N 166.155 1.595 0 1 ADAF CC=CC=C[C@H]1C[C@H](O)CCN1 2356381308 HUJDEHIXVKEMDT-VHSXEESVSA-N 167.252 1.232 0 1 ADAF NC[C@@]1(CC(=O)O)C[C@H]2CCCC[C@@H]21 45352241 LZBLSYMXABKJKB-YWVKMMECSA-N 197.278 1.616 0 1 ADAF N[C@@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@H]35 195193799 QJVKRKOJYPDHKU-ZFSBTHIMSA-N 161.248 1.092 0 1 ADAF N[C@H](N=O)Nc1ccc(F)cc1 958527394 PZSPVHGAAKWDBG-ZETCQYMHSA-N 169.159 1.246 0 1 ADAF CC(=CCC[C@@H](C)CCO)C(=O)O 2356609492 CDAJACJYYZHNJA-MRVPVSSYSA-N 186.251 1.816 0 1 ADAF CCCC1=CC(=CC[C@H](C)O)OC1=O 2356799069 TYBSHRBWMSUCMG-QMMMGPOBSA-N 196.246 1.925 0 1 ADAF CC1=C[C]2NC=CC(N)=C2C=C1 2356849034 VGOCQXVTCBCFGF-UHFFFAOYSA-N 159.212 1.364 0 1 ADAF CCCC[C@H]1COCCC(N)=N1 26578828 YXURWRQCUHZROM-QMMMGPOBSA-N 170.256 1.323 0 1 ADAF in-vivo Cc1cnoc1C[C@H]1CN2CC[C@@H]1C2 29544921 NHSPZGBYUPGTML-ZJUUUORDSA-N 192.262 1.477 0 1 ADAF O=C(O)/C=C(F)\C=C(\Cl)C(=O)O 85591899 LIBQKSZWDVZWAH-DXLKSGPOSA-N 194.545 1.132 0 1 ADAF in-vitro N[C@H](N=O)c1ccc2nc[nH]c2c1 957950700 QYAWZIAYKALGFY-MRVPVSSYSA-N 176.179 1.287 0 1 ADAF C/C=C/C/C=C/CC(=O)NCC(=O)O 1561528144 ALNNZFFDANFOIM-ZIMISOLQSA-N 197.234 1.100 0 1 ADAF C[C@@H]1OC(=O)[C@@H](n2cccc2)[C@H]1C 2356608677 FQOZVPSDBMEZFP-CIUDSAMLSA-N 179.219 1.611 0 1 ADAF C[C@H]1COc2c3ccccc3nn21 95568637 VFDUJYBGFGFBLY-ZETCQYMHSA-N 174.203 1.990 0 3 ADAF Oc1ccc2c(c1)[C@H]1NCCC[C@@H]1C2 299824770 IYBRRNJPOMRINZ-SKDRFNHKSA-N 189.258 1.989 0 1 ADAF C[C@@H]1OC(=O)[C@H](C)C[C@H]1C 137055165 VKOQCQOCLWZTTK-QYNIQEEDSA-N 142.198 1.594 0 1 ADAF NC[C@H]1C[C@]1(F)c1cccc(F)c1 1857566116 NHHRNDSKHWXRLY-SCZZXKLOSA-N 183.201 1.969 0 1 ADAF CN1[C@H]2CC[C@H]1c1c(occc1=O)C2 2356529167 WSPLLJZHNDRXGZ-YUMQZZPRSA-N 191.230 1.331 0 1 ADAF CC=CC=C[C@@H]1COC(=O)[C@@H]1[C@@H](C)O 2356654635 FIOWMCUECVKUHQ-OPRDCNLKSA-N 196.246 1.289 0 1 ADAF c1ccc2c3n(nc2c1)CCCO3 36387815 VDSSYOZEQFVSDT-UHFFFAOYSA-N 174.203 1.819 0 3 ADAF FN(F)Cl 256236380 ZIOUHCMXEAFYSA-UHFFFAOYSA-N 87.456 1.211 0 1 ADAF in-vitro C=C=CC(=O)NCc1ccccc1 1772644826 ZRTXOWDRBRIXOA-UHFFFAOYSA-N 173.215 1.644 0 1 ADAF CC[C@H]1O[C@@]2(C)OCC[C@@H]1O2 15205324 CWTQYXSFDFSPQG-GJMOJQLCSA-N 158.197 1.274 0 1 ADAF in-man C=Cc1ccc2c(O)nc(O)nc2n1 587561711 VLCKVFXGAAZXQZ-UHFFFAOYSA-N 189.174 1.079 0 1 ADAF Cc1cc2c3ccccc3nc(=O)n2[nH]1 104230434 YJXUGNNVMUNFSE-UHFFFAOYSA-N 199.213 1.484 0 3 ADAF CC(C)(O)/C=C/CC1=CCOC1 13460538 WBIIXMRCWVCCBN-ZZXKWVIFSA-N 168.236 1.660 0 1 ADAF biogenic,in-vitro Cc1cc(=O)oc2ccoc12 142248408 ACMHTOFQUBCMIA-UHFFFAOYSA-N 150.133 1.694 0 1 ADAF C[C@@H]1OC(c2ccc(CO)o2)O[C@H]1C 2356729003 ZSYMPRISGPGKDJ-BQBZGAKWSA-N 198.218 1.594 0 1 ADAF CCCCC=C=CC(=O)NCC(=O)O 1561528240 VXFXBBXBCRQPGC-UHFFFAOYSA-N 197.234 1.089 0 1 ADAF O=C(O)CCCCCCC=CCO 2356669885 RCXJFGCVOBRFEH-UHFFFAOYSA-N 186.251 1.960 0 1 ADAF S=C(S)NCc1ccncc1 38219451 RVCVCIOONPYRBJ-UHFFFAOYSA-N 184.289 1.386 0 1 ADAF Cc1cc(C2=C[C@H]3CC[C@@H]2N3C)on1 40428860 VAFZJTZYIZABRG-SCZZXKLOSA-N 190.246 1.843 0 1 ADAF c1ccc(-c2cn3ccnnc3n2)cc1 59428404 JBGJNONELWVWIM-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF OCc1ccc(/C=C2\C=NCC2)o1 95620545 JOWOWIZUAITHGQ-YVMONPNESA-N 177.203 1.630 0 1 ADAF endogenous,in-man N[C@@H](COc1ccc(F)cc1)N=O 957654221 QFHRXDJHTDKFGP-MRVPVSSYSA-N 184.170 1.256 0 1 ADAF CC/C(C(=O)OC)=C(\C)C(=O)OC 15205127 ALSBSLYSTXSJQN-SREVYHEPSA-N 186.207 1.059 0 1 ADAF O=c1c(O)c(O)oc2ccccc12 29229114 SCNUFWNKVSUNIP-UHFFFAOYSA-N 178.143 1.204 0 1 ADAF CC[C@H](O)CC/C=C\C=C\C(=O)O 87530040 CZLRNRCUFGYQIA-HEFGSYLOSA-N 184.235 1.735 0 1 ADAF in-vitro C[C@H]1CC(=O)[C@@H]2O[C@@H]1OC2(C)C 169371736 DGTMIYUIONXWPB-APQOSEDMSA-N 170.208 1.115 0 1 ADAF Cn1cc2c(c1)-c1oncc1CC2 200026038 XXOHXEOWMUIGTR-UHFFFAOYSA-N 174.203 1.779 0 1 ADAF NCC12C[C@H]3CC1C[C@@H](C3)C2 100301208 WSOOPHBNNKGWGN-LGUIWLBCSA-N 151.253 1.771 0 1 ADAF OCCN[B-]12CC3CC(CC(C3)C1)C2 195436607 VJOKNLCYENRNMO-UHFFFAOYSA-N 194.107 1.574 0 1 ADAF CN[C@H]1C[C@H]2O[C@@H]1c1ccccc12 29466641 ORIVPRRHLYANQH-HBNTYKKESA-N 175.231 1.791 0 1 ADAF CC1(C)O[C@]2(C)CC[C@@H]1C(=O)O2 102966016 STDACQJNAMJPHU-HZGVNTEJSA-N 170.208 1.465 0 1 ADAF CC(C)[C@]12CC[C@@](C)(O1)[C@H](O)C2 103222979 IFQZADDJTDGGCP-OPRDCNLKSA-N 170.252 1.715 0 1 ADAF CN(C)C(=S)C1=CC[C@H]2CC[C@@H]1N2 26162016 BBDDJADDFMSTFQ-CBAPKCEASA-N 196.319 1.326 0 1 ADAF CN1CC=C([C@@H]2CCCN2C)CC1 27846430 FPYMUCXYWHQKRC-NSHDSACASA-N 180.295 1.343 0 1 ADAF CCC(C)(C)OC=O 930 SVZIJXUUTNJSEJ-UHFFFAOYSA-N 116.160 1.348 0 1 ADAF in-man C[C@H]1CC[C@@]2(CN3CCC2CC3)O1 13454510 SFKRAFHGSCEDLN-ONGXEEELSA-N 181.279 1.650 0 1 ADAF CC1=C2N=c3ccccc3=C2CCN1C 138221020 YENZKWVJZZSALP-UHFFFAOYSA-N 198.269 1.038 0 1 ADAF CC1=C[C@H](C)[C@@H](C)OC1=O 211122650 JUFFREMNRZLSLX-CAHLUQPWSA-N 140.182 1.514 0 1 ADAF CC(C)[C@@]1(C)[C@H](C)[C@](C)(O)C[C@H]1O 2356780173 NXNYUFOWZRFZQV-DBIOUOCHSA-N 186.295 1.800 0 1 ADAF CC1=CC[C@H](C(=O)O)C=C1 26261249 YCYCQJSSLLADJN-SSDOTTSWSA-N 138.166 1.593 0 1 ADAF N[C@@H](COc1ccccc1)N=O 958538200 FKLWWGRZEIIHNI-MRVPVSSYSA-N 166.180 1.117 0 1 ADAF COc1c(C)cc(O)cc1C=O 1613652 NACFKEASXBZDEH-UHFFFAOYSA-N 166.176 1.522 0 1 ADAF CC1(C)OC[C@]2(CN3CCC2CC3)O1 13454525 SKIHOOFFVUKSNN-NSHDSACASA-N 197.278 1.234 0 1 ADAF Cc1cc2c(CO)cc(O)cc2o1 31160464 LSVKXYMPPYKGAB-UHFFFAOYSA-N 178.187 1.939 0 1 ADAF CC1=CC[C@@H](C(C)C)[C@H](O)[C@@H]1O 86035302 IZVTYOJWVVOBBO-AEJSXWLSSA-N 170.252 1.330 0 1 ADAF O=c1[nH]c2ccc3c(c2n1O)CCC3 95575363 WYKOXCFXCGYDJJ-UHFFFAOYSA-N 190.202 1.056 0 1 ADAF C1=C(c2cnccn2)[C@H]2CC[C@H](C1)N2 100814441 NJMBRPAGZQLUMU-WCBMZHEXSA-N 187.246 1.384 0 1 ADAF O=CN/C=C/C1CCCCC1 169335718 UABVBRPHEJMBHC-VOTSOKGWSA-N 153.225 1.826 0 1 ADAF N=Cc1ccc2[nH]onc1-2 2356506626 MUSACVDOLHIEEN-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF COCC1=CCN2CCC[C@@H]12 14718736 GINGABFMWWPYLM-VIFPVBQESA-N 153.225 1.037 0 1 ADAF NCOCc1ccc2ncsc2c1 84845483 XZIDSQWUYCOEPG-UHFFFAOYSA-N 194.259 1.729 0 1 ADAF N[C@@H](Cc1ccsc1)N=O 958070325 IFUFYLYDUWLLPL-ZCFIWIBFSA-N 156.210 1.342 0 1 ADAF C[C@H]1COC(=O)[C@H]2[C@H]1CC[C@H]2C 13480057 LSRNBGXEEKNZHN-RYPBNFRJSA-N 168.236 1.842 0 1 ADAF endogenous,in-man C[C@@H]1CC(N)=N[C@H]1Cc1ccccc1 13781176 QAMVVXGBLGQJGJ-KOLCDFICSA-N 188.274 1.995 0 1 ADAF N[C@@H]1C[C@@H]1C1=CCCCC1 23923975 LAWQEEFTYXRXLT-RKDXNWHRSA-N 137.226 1.834 0 1 ADAF O=C(O)Oc1ccccc1C(=O)O 59325323 CLTAZWADHDXZQR-UHFFFAOYSA-N 182.131 1.442 0 1 ADAF CCOc1ccc([C@]2(F)C[C@@H]2N)cc1 1772632023 LVSDTAZRPVJCHU-WDEREUQCSA-N 195.237 1.981 0 1 ADAF Nc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 28113909 NGZSDCWNZXUZGG-VWYCJHECSA-N 189.262 1.272 0 1 ADAF CC(C)OC(=S)n1ccnc1 196281817 WHWURYYFLMAYEF-UHFFFAOYSA-N 170.237 1.441 0 1 ADAF CC=CC=C(C)C(=O)O 2356554243 SEVAVERBPBXACO-UHFFFAOYSA-N 126.155 1.593 0 1 ADAF C[C@H]1O[C@]2(CCN(C)C2)CS1 27883444 AOXLYSWVDBPYOY-YUMQZZPRSA-N 173.281 1.170 0 1 ADAF CC=CC(CC(=O)O)CC(=O)O 2356407002 MZNNPGRTALKBID-UHFFFAOYSA-N 172.180 1.128 0 1 ADAF N#[N+]c1ncc(CC(=O)O)s1 26292739 FUQCNOQQRRPWIM-UHFFFAOYSA-O 170.173 1.255 0 1 ADAF c1cc([C@H]2C[C@@H]3CC[C@@H]2N3)cnn1 101331104 NVXUDSHXCARICB-AEJSXWLSSA-N 175.235 1.085 0 1 ADAF Cc1cc(N2O[C@H]3C=C[C@H]2C3)no1 102898453 BWOJRANPNZQPAO-YUMQZZPRSA-N 178.191 1.432 0 1 ADAF C1CN2C(=N1)C1C[C@@H]3CC2C[C@@H](C1)C3 169333808 AUACJSBMVQZOOZ-NKVNRFPTSA-N 190.290 1.909 0 1 ADAF Cc1ccc(C[C@H](N)N=O)cc1 957756811 RLIPELNVYOQTHV-SECBINFHSA-N 164.208 1.589 0 1 ADAF C=CC=C(C=CN)C[C@H](C)C(=O)O 2356745553 JYPZUKBTDPOQHK-QMMMGPOBSA-N 181.235 1.682 0 1 ADAF C[C@@H]1C(=O)SC[C@@H]1C 2356735981 WUWLYWVZWNQEMF-WHFBIAKZSA-N 130.212 1.532 0 1 ADAF COC(=O)[C@@]12C[C@@H]([C@@H]3C[C@@H]31)[C@@H]1C[C@H]12 254201085 TVNFRIGVJGPMLA-WMLCQADLSA-N 178.231 1.452 0 1 ADAF CN1CCO[C@@H](c2ccccc2)O1 1630374 SPYXDUGGONAFPO-SNVBAGLBSA-N 179.219 1.579 0 1 ADAF Cc1cc([C@@H]2C[C@H](CF)CN2C)on1 36079902 NHHYOORMWRSRQP-BDAKNGLRSA-N 198.241 1.945 0 1 ADAF O=C1C[C@H]2C[C@H](N1)[C@@H]1CCC[C@@H]21 101667278 LJTFIVNPHJDCKC-XAVMHZPKSA-N 165.236 1.311 0 1 ADAF O=C1C[C@H]2C[C@@H](C[C@@]3(CO3)C2)[C@@H]1F 299815771 WLRJSFXNNIUPSO-GOZTYBTRSA-N 184.210 1.483 0 1 ADAF N=Cc1onc2cc[nH]c12 2356329960 DIWHUWQRTUVPJV-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF Cc1c(O)cc([C@@H](C)[C@@H](C)O)oc1=O 2356825365 HCULHNPJKWMRJT-CAHLUQPWSA-N 198.218 1.138 0 1 ADAF CCC1=CC(=O)OC1(C)C 15204931 LDRRMLMTKAYMNF-UHFFFAOYSA-N 140.182 1.658 0 1 ADAF CSC1=CC[C@H](C(=O)O)C=C1 26252573 APVNUPSBORYMRE-ZCFIWIBFSA-N 170.233 1.894 0 1 ADAF Cc1cc(O)oc2nnc(C)c1-2 103570596 GJDUPMLFUFLTGU-UHFFFAOYSA-N 164.164 1.497 0 1 ADAF N[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@@H]53 195193780 QJVKRKOJYPDHKU-GWWUHCDUSA-N 161.248 1.092 0 1 ADAF CC1=C[C@H]2CC[C@]1(O)C(C)(C)O2 238739267 GQIICITVAFFRLN-PSASIEDQSA-N 168.236 1.635 0 1 ADAF CC(=CCC[C@H](C)CCO)C(=O)O 2356609493 CDAJACJYYZHNJA-QMMMGPOBSA-N 186.251 1.816 0 1 ADAF CC[C@@H]1C[C@H]2C[C@@H](NC(C)=O)[C@@H]1C2 13135598 DUPBBXMGYXAPCU-GWOFURMSSA-N 181.279 1.947 0 1 ADAF COc1ccc(OC)c([C@H](N)N=O)c1 957756572 ABIWURWXKOAWKL-SECBINFHSA-N 196.206 1.428 0 1 ADAF N=Cc1c[nH]c2ncoc12 2356283150 GKVNEDLNAXNLIJ-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CCCCN1C=C(C(N)=O)CCC1 263620957 QWLZGRCLLUCDGU-UHFFFAOYSA-N 182.267 1.252 0 1 ADAF in-vitro Cc1ccc([C@@H](N)N=O)cc1F 957640381 XLOHXTRUWGKLOE-QMMMGPOBSA-N 168.171 1.858 0 1 ADAF CC=C[C@@H](OC(C)=O)[C@H]1CCC(=O)O1 2356645049 CZPOEHZDDLQDLE-RKDXNWHRSA-N 198.218 1.200 0 1 ADAF CC1=C2C(=O)OC[C@@]23C=CO[C@@]3(C)O1 1655089 QQTXGOCQZKBVFH-UWVGGRQHSA-N 194.186 1.094 0 1 ADAF O=C(O)[C@H]1C=CC(F)=CC1 26190079 IMJIEBCGAGDWPS-YFKPBYRVSA-N 142.129 1.501 0 1 ADAF COc1ccc2c(c1)[C@@H]1C[C@@H]2C[C@@H]1N 100681335 SUCPLAMTSMCDHI-MKCWBWRRSA-N 189.258 1.997 0 1 ADAF Cc1cc(C2=C[C@@H]3CC[C@@H]2N3C)on1 101200110 VAFZJTZYIZABRG-WPRPVWTQSA-N 190.246 1.843 0 1 ADAF CC1(C)[C@@H]2CC[C@](CN)(C2)[C@@H]1N 102962614 YJPWKFJHAGKQFW-NQMVMOMDSA-N 168.284 1.099 0 1 ADAF N[C@@H](N=O)Nc1ccc(F)cc1 958527393 PZSPVHGAAKWDBG-SSDOTTSWSA-N 169.159 1.246 0 1 ADAF N=Cc1cnc2o[nH]cc1-2 2356283194 HREQBCHNSQNETR-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(=O)Nc1[nH]c(O)c2ccccc12 263379 OUIUSLVAAJRLAK-UHFFFAOYSA-N 190.202 1.832 0 1 ADAF N[C@@H]1C[C@H]2C[C@@H]1c1ccccc12 6117475 NVPNUMDAUYTNLJ-AVPPRXQKSA-N 159.232 1.989 0 1 ADAF Oc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28526641 OIDZIVZCMGAXHN-SFYZADRCSA-N 175.231 1.566 0 1 ADAF O=Nc1cc2cccn2[nH]1 2356294440 BIWCYOQBXNLGEL-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF CN1CCC[C@H]([C@@H]2CCCCN2C)C1 2356850662 PSDUESBLCUYLQP-RYUDHWBXSA-N 196.338 1.813 0 1 ADAF c1cnc2nc3n(c2c1)CSC3 13222967 FYAXHODWYVUAIY-UHFFFAOYSA-N 177.232 1.636 0 1 ADAF CC(C)=C/C=C\C1=CC(=O)OC1 14592808 WTMZLLJMAPNMPS-HYXAFXHYSA-N 164.204 1.992 0 1 ADAF OC1[C@H]2CC[C@@H]1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]21 17191515 NGFZLQIRULRVPV-NWSLUFGJSA-N 176.259 1.825 0 1 ADAF NCC12C3[C@H]4CC[C@@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31 169347932 OCNDXPOJGVEFID-IOGYYKKRSA-N 189.302 1.873 0 1 ADAF CO[C@H]1CC[C@H]2CCN(C)[C@H]2C1 200283657 PNDUXUALYZWZES-GUBZILKMSA-N 169.268 1.506 0 1 ADAF C=CC(C)=CC[C@@H](O)C(C)(C)O 2356585782 BTHAWHOTHGQIKC-SECBINFHSA-N 170.252 1.641 0 1 ADAF CC=CC=C[C@@H]1COC(=O)[C@H]1[C@H](C)O 2356654632 FIOWMCUECVKUHQ-AEJSXWLSSA-N 196.246 1.289 0 1 ADAF CNC12C[C@H]3CC(C[C@@H](C3)C1)O2 101414949 WXTAVNLLAYENDK-LGUIWLBCSA-N 167.252 1.511 0 1 ADAF CNNCCCc1ccc(OC)cc1 169700521 ZXZUPQSPURYNLI-UHFFFAOYSA-N 194.278 1.352 0 1 ADAF CC[C@@H]1NC(=S)N=C(C)[C@@H]1C(C)=O 169724644 ZVCCSNYQFXXART-JGVFFNPUSA-N 198.291 1.319 0 1 ADAF CC1=CC[C@@H]2[C@@H](C)C(=O)O[C@]12C 14413632 ORSRMFUEDMCTJU-NQMVMOMDSA-N 166.220 1.904 0 1 ADAF Cc1cccc(=S)n1O 32077990 KVLOEFKBTCCASR-UHFFFAOYSA-N 141.195 1.763 0 1 ADAF in-vitro CCC=CC[C@H](O)CCO 2356285827 QTHIKVMVWXLPKQ-QMMMGPOBSA-N 144.214 1.086 0 1 ADAF CC/C(C)=C/OC(=O)[C@H]1CN=CNC1 13761744 BJUMJKCDUXMCCN-SOFGYWHQSA-N 196.250 1.091 0 1 ADAF O=S1(=O)C=Cc2ccc(O)cc2O1 96914368 CAFMYROGFUAKMR-UHFFFAOYSA-N 198.199 1.085 0 1 ADAF Cc1nsc([C@H]2CCCN(C)C2)n1 103276515 LJAAFSZJQOIEES-QMMMGPOBSA-N 197.307 1.656 0 1 ADAF Oc1ccc2c(c1)[C@@H]1NCCC[C@@H]1C2 299824759 IYBRRNJPOMRINZ-BXKDBHETSA-N 189.258 1.989 0 1 ADAF CCOc1ccccc1[C@@H](N)N=O 957756724 KNXHLMUFMMCDHX-VIFPVBQESA-N 180.207 1.809 0 1 ADAF Cc1nccnc1[C@H]1CN2CC[C@H]1C2 13448223 WMCFLLCTDRRYDZ-UWVGGRQHSA-N 189.262 1.204 0 1 ADAF Cc1nc([C@]23CCCN(CC2)C3)no1 13824109 XXOMQTJEBFCZLO-SNVBAGLBSA-N 193.250 1.115 0 1 ADAF O=C1N[C@@H]2[C@@H]1[C@@H]1C[C@@H]2c2ccccc21 169293991 RFRBOHOGWXBOAB-ZNSHCXBVSA-N 185.226 1.386 0 1 ADAF N[C@H](COc1ccc(F)cc1)N=O 957654222 QFHRXDJHTDKFGP-QMMMGPOBSA-N 184.170 1.256 0 1 ADAF C[C@H]1C(=O)O[C@H]2C[C@H]1CC[C@]2(C)O 2356340379 NIVFCUNTHUULDF-ODXREFDESA-N 184.235 1.099 0 1 ADAF C[C@@H](O)C[C@]1(C)CCCN1C 2356520386 KYEKSZMDGACCQD-BDAKNGLRSA-N 157.257 1.242 0 1 ADAF O=C(c1ccc[nH]1)N1O[C@@H]2C=C[C@H]1C2 61943177 VYTJAKFXOYLVHH-JGVFFNPUSA-N 190.202 1.099 0 3 ADAF O=C1N=CCc2c(O)cccc21 114672868 CZNCPDOFCRAVBO-UHFFFAOYSA-N 161.160 1.159 0 1 ADAF in-vitro CC1=C[C@@H]2O[C@@](C)(CO)[C@H]2CC1 2356324440 ISXRVQJXJYHLGT-GUBZILKMSA-N 168.236 1.493 0 1 ADAF CC1=C[C@@H](C)[C@H](C(=O)O)[C@@H](C(=O)O)C1 3683159 ZSVDBGWHEBFPNB-CSMHCCOUSA-N 198.218 1.374 0 1 ADAF CN[C@@H](CCCSC)C(C)=O 87529249 QLMLLCQFUPMFSY-QMMMGPOBSA-N 175.297 1.307 0 1 ADAF in-vitro CC(C)C[C@H]1C[C@H](C(=O)O)C(=O)O1 95618089 ODKYFEYTVOPOOV-NKWVEPMBSA-N 186.207 1.049 0 1 ADAF endogenous,in-man CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)C(=O)O 100778148 QHDPITNBVDSMQH-BCOOAVSCSA-N 166.220 1.753 0 1 ADAF endogenous,in-man C/C=C/C=C\C=C/C(=O)OC 207430885 TXBNJWACVBJFRS-SOGAIITOSA-N 152.193 1.848 0 1 ADAF C[C@H]1COC(=C2C(=O)OC[C@@H]2C)C1 1857622135 KCWJYNNUWACWBD-RQJHMYQMSA-N 182.219 1.490 0 1 ADAF O=C1CCCCN(c2ccccc2)N1 28766360 LAIXBXAKVZOTOA-UHFFFAOYSA-N 190.246 1.708 0 1 ADAF N=C(N)NCC12C[C@@H]3CC1C[C@@H](C3)C2 40976667 WPDJRHXDCBAORV-REMFIFCHSA-N 193.294 1.296 0 1 ADAF O=C(Nc1[nH][nH]c2cccc1-2)C1CC1 169721186 VWSWTZWRJCMESF-UHFFFAOYSA-N 189.218 1.796 0 1 ADAF CC(=N)Nc1ccc(C(=N)N)cc1 26716967 LMGVCGBIXRAELO-UHFFFAOYSA-N 176.223 1.380 0 1 ADAF C[C@@H]1CCC[C@]12CCOC2=O 26721121 IDYXKZWAEUMDEE-APPZFPTMSA-N 154.209 1.740 0 1 ADAF in-vivo Cc1cc(S)n2nccc2n1 27706229 FLCYKCLTEWWYGA-UHFFFAOYSA-N 165.221 1.326 0 1 ADAF CC(C)COC(=O)O 58638425 QRAFJHXNLQTXQW-UHFFFAOYSA-N 118.132 1.337 0 1 ADAF in-vitro N[C@@H](N=O)c1ccccc1[C@@H](N)N=O 957756641 FGIVJADZZKFWQZ-YUMQZZPRSA-N 194.194 1.134 0 1 ADAF O=[N+]([O-])OCCCOc1ccccc1 95554772 OMZOHQFCZDPCIW-UHFFFAOYSA-N 197.190 1.664 0 1 ADAF N=Cc1n[nH]c2occc12 2356544668 XXXMUXBLWMACOU-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF O=NN1CCN[C@@H]1Cc1ccccc1 6575258 LESHZKDIUQJHEO-JTQLQIEISA-N 191.234 1.142 0 1 ADAF CC1=CC[C@@H]2[C@@H](C)CO[C@]12CO 14587407 FRJFTZREOBRUSS-FXBDTBDDSA-N 168.236 1.350 0 1 ADAF biogenic,in-vitro COc1cccc(C=O)c1CCO 2356723436 JDDAFBRBRLVHFY-UHFFFAOYSA-N 180.203 1.043 0 1 ADAF C[C@H]1CC(=O)[C@H]2O[C@@H]1OC2(C)C 26648253 DGTMIYUIONXWPB-UIISKDMLSA-N 170.208 1.115 0 1 ADAF CC1(C)[C@H]2CC(=O)O[C@@]1(C)CC2=O 100090717 UDJVKSCOEHSXBZ-WKEGUHRASA-N 182.219 1.307 0 1 ADAF in-vitro N[C@H](N=O)c1ccc(CN=O)cc1 957756816 RRIYCEMIPKTOAU-MRVPVSSYSA-N 179.179 1.677 0 1 ADAF Oc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023044 DFBQWJREWVWEKO-AEJSXWLSSA-N 190.246 1.395 0 1 ADAF C=CC=C(CO)c1cc(O)ccc1O 2356469754 ZUPUPHLFVHTOID-UHFFFAOYSA-N 192.214 1.660 0 1 ADAF C[C@H]1COC(=O)[C@@H]2[C@H](C)CC[C@H]12 13480059 LSRNBGXEEKNZHN-BZNPZCIMSA-N 168.236 1.842 0 1 ADAF endogenous,in-man c1cnc2c(c1)[C@@H]1CC[C@H]2N1 28864690 CCTCPRSPWROPKQ-JGVFFNPUSA-N 146.193 1.561 0 1 ADAF C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]2C1 34276229 FGDINYRLQOKVQS-XSPKLOCKSA-N 168.236 1.984 0 1 ADAF in-man Cc1cc([C@@H]2[C@@H]3CC[C@H]2CN3)on1 36079946 KFULFWHCQIMTLB-NRPADANISA-N 178.235 1.448 0 1 ADAF Cc1cccc(OCC2=NCCO2)c1 40979703 BLDOEVXJGNLWKE-UHFFFAOYSA-N 191.230 1.803 0 1 ADAF CC(=O)Nc1ccc([C@H](N)N=O)cc1 957756739 LQPAHTVTENHDNE-SECBINFHSA-N 193.206 1.369 0 1 ADAF NC[C@@H](O)C12CC3C[C@H](C1)C[C@H](C3)C2 1857536018 GLCFWAYXPRBRNU-HBUVQDDESA-N 195.306 1.522 0 1 ADAF N=Cc1c[nH]c2conc12 2356283823 CGSRKWPNBBWAFW-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF C=Cc1c[nH]c2nonc12 2356284388 ZCJISXUCCHFVKX-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF COC(=O)CCC1=NCC(C)(C)O1 1638820 JJLOFRLCHSVJEO-UHFFFAOYSA-N 185.223 1.147 0 1 ADAF COc1ccncc1[C@@H]1CCCN1C 28523362 BMUIGBRHRHUIOZ-JTQLQIEISA-N 192.262 1.857 0 1 ADAF C[C@H](O)/C=C/C1=[N+](C)CCCC1 72120565 FLGILCVGFALGKL-UCUJLANTSA-N 168.260 1.191 0 1 ADAF N[C@H](Cc1nc2ccccc2[nH]1)N=O 957950699 PALNZUNMGLYJIX-QMMMGPOBSA-N 190.206 1.157 0 1 ADAF CC=CCC[C@@]1(O)C[C@@H](O)CCO1 2356491773 PGFGQZTWEGYCRM-UWVGGRQHSA-N 186.251 1.203 0 1 ADAF CC(=O)[C@@H](C)CC1=CC1 2356704984 PQDTWWQAAMKDLY-LURJTMIESA-N 124.183 1.932 0 1 ADAF CN(C)C1(COc2cccnc2)CC1 3348 WFFWTOZFBBKQEL-UHFFFAOYSA-N 192.262 1.555 0 1 ADAF in-vitro CC1O[C@H](C)S[C@H](C)O1 95620439 WUHFWXZFUPGXHX-GOHHTPAQSA-N 148.227 1.804 0 1 ADAF endogenous,in-man C/C=C/CCc1nccnc1OC 26726894 HQXDBASKSLHWNE-ONEGZZNKSA-N 178.235 1.994 0 1 ADAF OC[C@@H]1C[C@@H]2CC=C[C@H](C2)C1 105480217 CKHDILYRGJQNMT-BBBLOLIVSA-N 152.237 1.971 0 1 ADAF Oc1ncnc2[nH]c(CC3CC3)nc12 587963270 MADDJFPJMIARHN-UHFFFAOYSA-N 190.206 1.011 0 1 ADAF CC=CC=C[C@@H]1COC(=O)[C@H]1[C@@H](C)O 2356654633 FIOWMCUECVKUHQ-BBBLOLIVSA-N 196.246 1.289 0 1 ADAF COc1ccc2c(c1)[C@H]1C[C@@H]2C[C@@H]1N 40498283 SUCPLAMTSMCDHI-HFKOZYHYSA-N 189.258 1.997 0 1 ADAF N[C@H](N=O)c1nccc2ccccc12 958538211 SKWHCYPLCGMZHW-SNVBAGLBSA-N 187.202 1.959 0 1 ADAF C[C@H](O)CCC1=C[C@H](C)OC1=O 2356717265 MOBABDZHHJLIFI-BQBZGAKWSA-N 170.208 1.019 0 1 ADAF Cc1noc([C@@H]2CN3CCC[C@@H]2C3)n1 2492 JGHBDPNRNBBJPC-RKDXNWHRSA-N 193.250 1.187 0 1 ADAF CCOc1noc2c1CCN(C)CC2 95589851 KWOCARMIOVZKHC-UHFFFAOYSA-N 196.250 1.104 0 1 ADAF Cc1cc2oc(C)nc2c(=O)o1 584905273 ZJAOWOARDLUNKM-UHFFFAOYSA-N 165.148 1.398 0 1 ADAF in-vitro CCCc1ccnc(N(C)C)n1 27192738 FCIUKBDPKZLHSB-UHFFFAOYSA-N 165.240 1.495 0 1 ADAF C[n+]1ccc2ccc(N)cc2c1 1772584617 XOSNVTZSHRPQJZ-UHFFFAOYSA-N 159.212 1.247 0 1 ADAF CC(=O)OC[C@H]1CCN2CCC[C@@H]12 14491672 RHGLPNYASVWIET-ZJUUUORDSA-N 183.251 1.034 0 1 ADAF O=c1ccn(F)c2ccccc12 27323793 OPOFPVOALIOZBR-UHFFFAOYSA-N 163.151 1.734 0 1 ADAF CCCN[P@@](=O)(O)OCC 58638682 KZWTXXKNHNYEFB-UHFFFAOYSA-N 167.145 1.123 0 1 ADAF in-vitro c1cc2nc(-c3cn[nH]c3)cnc2[nH]1 224512661 LTFQPYDMHBLAGZ-UHFFFAOYSA-N 185.190 1.348 0 1 ADAF in-vitro N[C@@H]1C[C@@H]2O[C@@H]1c1ccccc12 101228585 MCWCHERVDTUAFD-KXUCPTDWSA-N 161.204 1.530 0 1 ADAF CC(C)[C@@H]1C[C@@H](O)[C@H](C)CC1=O 2356417813 NCNOFEZLRJLBDH-HRDYMLBCSA-N 170.252 1.619 0 1 ADAF CC=Cc1ccc(OC)nc1C(=O)O 2356587406 JPAUXIBZDXSDTN-UHFFFAOYSA-N 193.202 1.822 0 1 ADAF COC(=O)C=C1C=CCCC1 2356624671 JREXMLWGPKSZOP-UHFFFAOYSA-N 152.193 1.826 0 1 ADAF NC(=O)c1ccnc2c(O)cccc12 36380954 CJMSWMJQHRURCL-UHFFFAOYSA-N 188.186 1.039 0 3 ADAF CCCCO[P@](=O)(O)C(=O)OC 3653692 LDJCFVZYDHCLPE-UHFFFAOYSA-N 196.139 1.755 0 1 ADAF Cc1nnc(C2(O)CCCCC2)[nH]1 103193159 KDUJYZRPIKTNFL-UHFFFAOYSA-N 181.239 1.265 0 1 ADAF CCCCC=CC1=C[C@](C)(O)OC1=O 2356506449 DLESRUNXEOWSOI-LLVKDONJSA-N 196.246 1.925 0 1 ADAF CC=CC1=C(CC[C@@H](C)O)COC1=O 2356546882 UOSGSTATBMFTNH-MRVPVSSYSA-N 196.246 1.577 0 1 ADAF NCC1(CC(=O)O)C[C@@H]2CC[C@@H]2C1 26902 NDDZVQRQVFTNSN-JWHQNHQBSA-N 183.251 1.226 0 1 ADAF Fc1cccc(N2C[C@H]3C[C@@H]2CN3)c1 403201 NLGZBEQXRSLWNZ-MWLCHTKSSA-N 192.237 1.376 0 1 ADAF Nc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 27548777 HCTDOSGJQLYVRP-BBBLOLIVSA-N 189.262 1.272 0 1 ADAF C1C[C@@H]2[C@H]3CNC[C@H]3[C@@H]1[C@H]1C[C@H]12 169331216 YTGWEXOSMYGVLX-UDLFHZNPSA-N 163.264 1.498 0 1 ADAF CCCOC(=S)OCCN(C)C 217625659 SFWGMZZYJKWSLM-UHFFFAOYSA-N 191.296 1.276 0 1 ADAF CN1CCO[C@H](c2ccccc2)O1 5824188 SPYXDUGGONAFPO-JTQLQIEISA-N 179.219 1.579 0 1 ADAF c1c2n(c3[n+]1CCCC3)CCCC2 14616420 JFGNFIAQTQBPAB-UHFFFAOYSA-N 177.271 1.448 0 1 ADAF [O-][N+]1=C2CCCN2Cc2ccccc21 14724590 XQHSOCOGOKOTJD-UHFFFAOYSA-N 188.230 1.836 0 1 ADAF C/C=C\C=C\C[C@@](O)(/C=C/C)CO 38973578 OXRRGRAFJNBWTL-GIONNLQSSA-N 182.263 1.808 0 1 ADAF C[C@@H]1CC(=O)[C@@H]2C(=O)[C@@H](C)N=C2C1 169329836 WISNEPOIHFFKAI-CCGCGBOQSA-N 179.219 1.014 0 1 ADAF Cc1cc(CC(C)C)n(O)c(=O)c1 196124690 OXMGKXNALBGMFD-UHFFFAOYSA-N 181.235 1.593 0 1 ADAF O=C(O)[C@@H](CC1CC1)[C@H]1CS1 1857746512 CJSNCJIMBNELHH-NKWVEPMBSA-N 172.249 1.603 0 1 ADAF CC1(C)[C@H]2C[C@H](O)[C@@H]1CCC2=O 5757333 YIQLJMHABDPHNX-ZKWXMUAHSA-N 168.236 1.373 0 1 ADAF C=C1C=CC(=N)C=C1 64625095 UTRDMNMBFXKKFY-UHFFFAOYSA-N 105.140 1.688 0 1 ADAF in-vitro C/C=C/CC[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618100 KHWZQNGOXILAEN-YEMZYZDBSA-N 198.218 1.359 0 1 ADAF endogenous,in-man COc1ccccc1[C@H](N)N=O 957756576 ARIYSUJWBIBQIP-MRVPVSSYSA-N 166.180 1.419 0 1 ADAF C1=C(c2cncnc2)[C@@H]2CC[C@@H](C1)N2 101215539 DZWBSHFXIBVGAJ-KOLCDFICSA-N 187.246 1.384 0 1 ADAF C=Cc1cnc2no[nH]c1-2 2356761493 LQYUKDDXZYYLDO-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF C[C@@H]1CC[C@H]2[C@@H](CO)CN(C)C[C@H]12 4098473 CRVXJVHSLVEDRI-CHWFTXMASA-N 183.295 1.203 0 1 ADAF in-vitro CCc1cc(O)c(C)c(O)c1C(=O)O 15204909 PUXPJSPPOVUGLT-UHFFFAOYSA-N 196.202 1.667 0 1 ADAF C[C@@H]1OCC2(CCN(C)CC2)S1 27900825 GBBNNLPEDUMLTK-MRVPVSSYSA-N 187.308 1.560 0 1 ADAF CCC=C(C)O 2356544586 VBPSVYDSYVJIPX-UHFFFAOYSA-N 86.134 1.858 0 1 ADAF c1cc2c(cn1)[C@H]1CC[C@@H]2N1 28864671 QWOTYADXDVZUOR-DTWKUNHWSA-N 146.193 1.561 0 1 ADAF O=C(O)[C@@]12[C@H]3CC[C@H]1CCC[C@H]32 31829672 IKGJMOHMGNULGI-ODXREFDESA-N 166.220 1.897 0 1 ADAF N[C@H](N=O)c1ccccc1 118741864 QSEMYHVWGAHCHM-SSDOTTSWSA-N 136.154 1.410 0 1 ADAF CCC[C@H](O)C=CC=CC(=O)O 2356327542 CSISHJTVQMGVAU-QMMMGPOBSA-N 170.208 1.344 0 1 ADAF C=CC=C[C@@H]1O[C@@H](C)C[C@@H]1O 2356742560 GUXAFFOQBHDGJZ-CIUDSAMLSA-N 154.209 1.267 0 1 ADAF C=CC=CC[C@@H](O)CC=CCCO 2356800405 QALVOPBPSAOURX-LLVKDONJSA-N 182.263 1.808 0 1 ADAF CC1=CC[C@H]2[C@@H](C)C(=O)O[C@@]12C 13307860 ORSRMFUEDMCTJU-WEDXCCLWSA-N 166.220 1.904 0 1 ADAF biogenic,in-vitro Cc1sc(-c2cc[nH]n2)nc1O 13822556 FWURCUCVHLVZID-UHFFFAOYSA-N 181.220 1.547 0 1 ADAF Nc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023306 HCTDOSGJQLYVRP-AEJSXWLSSA-N 189.262 1.272 0 1 ADAF O=c1[nH]c(O)c(-c2ccccc2)[nH]1 169720398 ADOMAKAQJWEGKL-UHFFFAOYSA-N 176.175 1.076 0 1 ADAF CC=C(C)c1ccc(CO)c(=O)o1 2356455123 HSRZSUUQIFGNJF-UHFFFAOYSA-N 180.203 1.555 0 1 ADAF CC=CCC[C@]1(O)C[C@@H](O)CCO1 2356491774 PGFGQZTWEGYCRM-VHSXEESVSA-N 186.251 1.203 0 1 ADAF CC(C)CC(=O)[C@@]12C[C@H]1COC2=O 2356615679 LCHBYUMMFJLPNF-OIBJUYFYSA-N 182.219 1.165 0 1 ADAF CC1(C)C[C@H]2CC(=CC(=O)O)[C@@]1(C)O2 2356766316 WDJWXGLOUVSXDG-LDYMZIIASA-N 196.246 1.975 0 1 ADAF Fc1cccc2c1[C@H]1CNC[C@@H]2C1 28527669 MQWQCNHPYKVXNY-JGVFFNPUSA-N 177.222 2.000 0 1 ADAF CC1=NO[C@@H]([C@@H]2CCCN2C)C1 66260014 UPEAJKMAKIXYFZ-DTWKUNHWSA-N 168.240 1.245 0 1 ADAF Oc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023043 DFBQWJREWVWEKO-GUBZILKMSA-N 190.246 1.395 0 1 ADAF CC1(C)[C@H]2C[C@H]3[C@@H]([C@@H]2O)[C@@]31C 100042473 HJQAAIBODXGXEW-UFNQKSLJSA-N 152.237 1.659 0 1 ADAF biogenic,in-vitro N[C@@H](Cc1ccccc1)N=O 137904206 KBGKGMNNDWJCBD-MRVPVSSYSA-N 150.181 1.280 0 1 ADAF C[C@@H]1C=C(CO)[C@@H]2COCC[C@H]12 2356369201 WDYQWWXADKGRQL-QNSHHTMESA-N 168.236 1.208 0 1 ADAF O=Nn1ccn2cccc12 2356708893 HCBXYDQWCDOIOO-UHFFFAOYSA-N 135.126 1.270 0 1 ADAF CC[C@@](C)(O)c1ccc(C)c(=O)o1 2356821352 FZRIAELUSZPPOS-SNVBAGLBSA-N 182.219 1.566 0 1 ADAF Cc1c(C2CCNCC2)s[nH]c1=O 13681967 TVYLWJFICSYNFD-UHFFFAOYSA-N 198.291 1.212 0 1 ADAF in-vivo S=C(S)OCCc1ccccn1 96908197 JRLFVFPSNJDVJS-UHFFFAOYSA-N 199.300 1.855 0 1 ADAF NC12C[C@@H]3CC(C[C@@H](C3)C1)O2 40406000 ZZLQURFGCICSRP-QPIHLSAKSA-N 153.225 1.250 0 1 ADAF C[C@@]12CCN[C@@H]1Nc1ccc(O)cc12 95920534 BLEHTFVVORLVPX-MNOVXSKESA-N 190.246 1.395 0 1 ADAF in-vitro C[S@](=O)OC1CCCC1 203314023 RRQOFJFSGWAWQT-SECBINFHSA-N 148.227 1.239 0 1 ADAF CCCCc1cc(N)ncc1C(=O)O 299826259 VGVATPLQIZGDGK-UHFFFAOYSA-N 194.234 1.705 0 1 ADAF C=CC=CC=C[C@@H]1O[C@@H](C)C[C@@H]1O 2356328587 XJOZSWBFUXEXNS-DCAQKATOSA-N 180.247 1.823 0 1 ADAF Cn1ncnc1CCc1ccccc1 1633222 GDBBHKULLRWOFR-UHFFFAOYSA-N 187.246 1.600 0 1 ADAF CN1CCC=C(c2cnsn2)C1 13456732 UCJUMFDXIJNLOK-UHFFFAOYSA-N 181.264 1.257 0 1 ADAF CSCCCN=S 95913703 YUURDGPZWIFYRW-UHFFFAOYSA-N 135.257 1.470 0 1 ADAF biogenic,in-vitro C1=C(c2ccnnc2)[C@@H]2CC[C@@H](C1)N2 101245465 XSDOMCAELAEHFH-KOLCDFICSA-N 187.246 1.384 0 1 ADAF CCCOc1ccc(C(=O)OC)nc1 1772590358 HRDJSKDJVGGLOM-UHFFFAOYSA-N 195.218 1.657 0 1 ADAF CC1=C(C)[C](N)C2=C(CCC2)N1 2356815996 KWSHHWCPQQQAKE-UHFFFAOYSA-N 163.244 1.812 0 1 ADAF Cn1cc(O)c(-c2ccncc2)n1 71340644 ODYJPJVQXWRZBC-UHFFFAOYSA-N 175.191 1.188 0 1 ADAF CC[C@@]1(C)OC(=O)c2c1ccnc2N 103253531 CJTNROPWAZALRU-SNVBAGLBSA-N 192.218 1.459 0 1 ADAF C/C=C/C=C/CCC(=O)NCC(=O)O 1561528218 NOTFIHLGJHLYFC-MQQKCMAXSA-N 197.234 1.100 0 1 ADAF COc1ccc(O)c(C[C@H](C)O)c1O 2356325524 PICCFCXWPQWOGZ-LURJTMIESA-N 198.218 1.030 0 1 ADAF C[n+]1cccc(-c2cccc(O)c2)c1 29135351 KGLXJQPXFFGNGY-UHFFFAOYSA-O 186.234 1.884 0 1 ADAF O=Nc1cn2cccc2[nH]1 2356284105 NSQNZPKPDHEELE-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF c1cc(-c2cnno2)c[nH]1 2356400690 HCQYWBAFMQNPRS-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF Cc1cc(N2O[C@H]3C=C[C@@H]2C3)no1 61946472 BWOJRANPNZQPAO-SFYZADRCSA-N 178.191 1.432 0 3 ADAF C[n+]1ccc(-c2ccc(O)cc2)cc1 29135564 JXVBLESYBMPMGJ-UHFFFAOYSA-O 186.234 1.884 0 1 ADAF CCCC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2 100858356 XRZNGMKTXPZHBE-GUBZILKMSA-N 197.278 1.613 0 1 ADAF CC(=O)OC[C@@H]1CCN2CCC[C@@H]12 14491670 RHGLPNYASVWIET-UWVGGRQHSA-N 183.251 1.034 0 1 ADAF CC[C@H](C)c1nc2c(O)ncnc2[nH]1 587955332 HKRQNCXFPARHFA-YFKPBYRVSA-N 192.222 1.572 0 1 ADAF Cc1ccc([C@H](N)N=O)cc1 957756751 MTMBQBNSETZQKN-MRVPVSSYSA-N 150.181 1.719 0 1 ADAF CSC[C@@H](C)[C@H](CN)CC(=O)O 1857752554 GPFNJCNQNLGKEY-RQJHMYQMSA-N 191.296 1.035 0 1 ADAF Nc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28525835 HXWNIHVLKOKITO-SFYZADRCSA-N 174.247 1.443 0 1 ADAF Nc1n[nH]c2nc(Cl)sc12 63539649 RTPBWIGTGGLQHJ-UHFFFAOYSA-N 174.616 1.255 0 1 ADAF N=Cc1occ2nc[nH]c12 2356322196 DZHPUSFRXLHSBG-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC(C)[C@@H]1Cn2ccc(O)c2C(=O)O1 2356798302 PCLNKAGIQVXJDP-QMMMGPOBSA-N 195.218 1.389 0 1 ADAF C1=C[C@H]2C3C4[C@@H]5C=C[C@@H]4C24CNCC54[C@@H]13 101414965 TZIOFWBGOYMEIA-MTGZYYMASA-N 197.281 1.440 0 1 ADAF C1C[C@@H]2C[C@H]1[C@@H]1CN[C@@H]21 195518196 SMYDSCCMFGGJQF-YWIQKCBGSA-N 123.199 1.004 0 1 ADAF C=Cc1[nH]cc2onnc12 2356703360 YVHNJGWYEZIHBP-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF CC(=C[C@@H](C)O)c1ccc(C)c(=O)o1 2356743066 YTIZIBHJJUZRCZ-SECBINFHSA-N 194.230 1.732 0 1 ADAF CN(C)CCc1cnc(N(C)C)s1 26970052 NYLJOBPQZSCTSZ-UHFFFAOYSA-N 199.323 1.313 0 1 ADAF N=C1CCc2ccccc2C[C@H]1NO 169724450 NNNKMRJSOARKAV-LLVKDONJSA-N 190.246 1.542 0 1 ADAF CCC(=O)O[C@@H]1C[C@H]2CCC[C@H]1N2C 261171382 TUIVYXUOOMYSLZ-OPRDCNLKSA-N 197.278 1.565 0 1 ADAF CC(C)Cn1cc(C(=O)CF)cn1 473113238 ICORYXMUVRLABT-UHFFFAOYSA-N 184.214 1.691 0 1 ADAF C[C@@H]([C@@H]1CCOC1=O)C(F)(F)F 1857567512 AVOMKDGPPFMZQI-WHFBIAKZSA-N 182.141 1.748 0 1 ADAF CC(=N)Nc1ccc(CO)cc1 26722526 CTOAPEGMYTXQIJ-UHFFFAOYSA-N 164.208 1.588 0 1 ADAF CCCCC[C@@H]1COCC(=O)O1 95626045 XTANXEGVDAOPFW-MRVPVSSYSA-N 172.224 1.509 0 1 ADAF in-man C=Cn1ncc2conc21 2356600521 ORMBESSXDWDDEO-UHFFFAOYSA-N 135.126 1.125 0 1 ADAF Cc1ccc(CN(C)C)c(O)c(=O)c1 39929578 OOAQLSKQHQRNCK-UHFFFAOYSA-N 193.246 1.122 0 1 ADAF C[C@@H]1CCC[C@@H](C)N1C[C@@H](N)N=O 957691082 JOKSKLMZVHCBFL-HLTSFMKQSA-N 185.271 1.301 0 1 ADAF N[C@H](N=O)c1cccc([C@H](N)N=O)c1 957756755 NBCOUDILPFKBLR-HTQZYQBOSA-N 194.194 1.134 0 1 ADAF O=C(O)/C=C/C1(O)CCCCC1 1772657360 MIMISBLZMUJWTJ-QPJJXVBHSA-N 170.208 1.322 0 1 ADAF C=C/C(=C\C)NC(C)=O 28087010 DBYKFXGOEDHLDL-FNORWQNLSA-N 125.171 1.212 0 1 ADAF CC=CC=C1C=C[C@@H]2NCCC[C@]12O 2356785511 AHOGYJASUMLRRS-RYUDHWBXSA-N 191.274 1.542 0 1 ADAF Cc1ccc(CCC[C@@H](C)O)oc1=O 2356788478 CDIKKAGIFFRGHT-SECBINFHSA-N 196.246 1.652 0 1 ADAF CC(C)C(=S)N(C)O 1629970 XAVPCFLVHKSRGK-UHFFFAOYSA-N 133.216 1.291 0 1 ADAF C[C@H]1CS[C@@H]1C 15121187 UOELDFAOGQTJNM-CRCLSJGQSA-N 102.202 1.758 0 1 ADAF CC1=C/C(=C(/Cl)C(=O)O)OC1=O 85601751 XYOSONPHVWTSJL-PLNGDYQASA-N 188.566 1.025 0 1 ADAF in-vitro C/C=C1\Nn2cc(C(=O)O)nc2S1 957877280 JQPISNTWRWRWAF-GORDUTHDSA-N 197.219 1.092 0 1 ADAF CS[C@H](C)C[C@H](CN)CC(=O)O 1857637471 MSBBEWFKFWYSOT-RQJHMYQMSA-N 191.296 1.178 0 1 ADAF C1=C[C@@H]2C=C[C@H]2C1 64624375 PZWQRDVVVKIYLX-RNFRBKRXSA-N 92.141 1.749 0 1 ADAF in-vitro CC(C)=CC=C[C@]1(C)CCNC(=N)N1 2356468537 HESWCJDXWDNXCR-LLVKDONJSA-N 193.294 1.785 0 1 ADAF CCCC1=C(C)C(OC)=C[C@@H](O)O1 40827779 JSHUYGSUCGTQHJ-JTQLQIEISA-N 184.235 1.939 0 1 ADAF N[C@H](N=O)c1ccc(Cl)nc1 957611472 XVJNIDKUCHYCFQ-ZCFIWIBFSA-N 171.587 1.459 0 1 ADAF N=Cc1cc2co[nH]c-2n1 2356299360 AJFLPKODYODFME-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(=CCO)c1cc(O)c(C)c(=O)o1 2356844048 NRVMAFNXASJMIN-UHFFFAOYSA-N 196.202 1.049 0 1 ADAF N[C@@H]1C[C@H]2C[C@@H]1c1cccc(O)c12 26149060 XJALCVYCPLFDSF-FTLITQJKSA-N 175.231 1.694 0 1 ADAF CCN(C)CCc1ccc(C)nc1 28526525 RIBCHPXNYZDOTB-UHFFFAOYSA-N 178.279 1.884 0 1 ADAF CC1(C)O[C@]2(C)CC[C@@H]1[C@@H](O)C2 100198422 WHIKIYRWRMRQNK-KHQFGBGNSA-N 170.252 1.715 0 1 ADAF in-vitro C1=Cc2cccc[n+]2CC1 117267379 UVFFWYWSZDQHKP-UHFFFAOYSA-N 132.186 1.391 0 1 ADAF Cc1cc([C@@H](N)N=O)ccc1F 957636624 DLJIGMCDGCTNQY-QMMMGPOBSA-N 168.171 1.858 0 1 ADAF CNC[C@](C)(NC)c1ccccc1 2356570940 AJPDSWASUMCIPQ-NSHDSACASA-N 178.279 1.341 0 1 ADAF C=Cc1occ2nn[nH]c12 2356580624 ZEEXNGBYMBGDTQ-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF C=CC=C(C)CO 2356495303 NZJRNQDNEIHNQL-UHFFFAOYSA-N 98.145 1.111 0 1 ADAF C[C@H]1CCC2=NCCCN21 25898745 LYOPDRUPVWTNRI-ZETCQYMHSA-N 138.214 1.273 0 1 ADAF N[C@@H](N=O)c1ccccc1F 957643984 UKDDZSSMOVBZOK-ZETCQYMHSA-N 154.144 1.549 0 1 ADAF O=C(O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 100410864 FYHBMPWRHCWNBC-PRJMDXOYSA-N 154.209 1.897 0 1 ADAF C/N=c1\c(N)c(O)oc2ccccc12 101654879 LQPZSIZXIXKUSG-XFXZXTDPSA-N 190.202 1.251 0 1 ADAF C[C@H](c1ccccc1)[C@@H](N)N=O 957756850 VDSDDJQSRSDDFJ-APPZFPTMSA-N 164.208 1.841 0 1 ADAF C[C@H](N=O)c1cc2c(cc1N)OCO2 957780578 JIUOFKCCSQNMQK-YFKPBYRVSA-N 194.190 1.825 0 1 ADAF COc1nc(C(C)C)c(OC)nc1C 26675386 QTZAXUDPZFORLU-UHFFFAOYSA-N 196.250 1.926 0 1 ADAF C1CC[C@]2(CCCO2)OC1 32297139 HZWQUQZFYLDNPC-QMMMGPOBSA-N 142.198 1.694 0 1 ADAF c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nc1 1911577274 UKHBKZGYWPOFGA-LPEHRKFASA-N 190.246 1.211 0 1 ADAF CCCc1cc(C)cc(=O)o1 103203556 JKHBIBVVMPGLNW-UHFFFAOYSA-N 152.193 1.901 0 1 ADAF C[C@@H]1CC[C@@H](O)/C=C\C=C\C(=O)O1 169364010 SEURXENDYJJSDO-IBGIQVSOSA-N 182.219 1.185 0 1 ADAF CC(=O)CC[C@@H]1OC(=O)CC1(C)C 2356800159 PSZQNLJPXOTEDD-QMMMGPOBSA-N 184.235 1.697 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@@H]1CC(=O)O2 902150 KAUZXNDCPVMFCH-XCBNKYQSSA-N 184.235 1.855 0 1 ADAF in-vitro CCCn1ncc(C2=CCCNC2)n1 13739807 ABVGWLAAGJYZDT-UHFFFAOYSA-N 192.266 1.065 0 1 ADAF CCc1cc(C)oc(=O)c1 27099067 GNKVBPVDICORFY-UHFFFAOYSA-N 138.166 1.511 0 1 ADAF O=NC=C1C=CN(CCC(=O)O)C=C1 139440542 BYQTZXRYTLNKKG-UHFFFAOYSA-N 194.190 1.454 0 1 ADAF Cc1nsc(C2=CCCN(C)C2)n1 52585692 CMKCEMCPMOKOOH-UHFFFAOYSA-N 195.291 1.565 0 1 ADAF Nc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023304 HCTDOSGJQLYVRP-GUBZILKMSA-N 189.262 1.272 0 1 ADAF C[C@@H]1COC(=C2C(=O)OC[C@@H]2C)C1 1857622132 KCWJYNNUWACWBD-BQBZGAKWSA-N 182.219 1.490 0 1 ADAF c1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 4634317 GYACOUGJSVTBRX-VWYCJHECSA-N 174.247 1.690 0 1 ADAF in-vivo CCOC(=O)[C@@]12[C@H]3CC[C@@H]1CC(=O)[C@H]32 34501069 AUDPPLJGEFKHCK-VFYMIVFZSA-N 194.230 1.165 0 1 ADAF OC[C@H]1C[C@@H]2CC=C[C@@H](C1)C2 102918341 CKHDILYRGJQNMT-OPRDCNLKSA-N 152.237 1.971 0 1 ADAF CC=Cc1cncc(C)n1 2356285461 NOBVHXZAVPKZQU-UHFFFAOYSA-N 134.182 1.818 0 1 ADAF CO[C@H]1CC[C@@H](N(C)C)[C@@H](C)O1 13357665 BKKBOCHIPICUMP-IWSPIJDZSA-N 173.256 1.088 0 1 ADAF N[C@@H](N=O)c1ccc(C(=O)O)cc1 957756607 CVQGNPBRYKBSEE-ZETCQYMHSA-N 180.163 1.109 0 1 ADAF CCC(CC)CN1CCN=C1N(C)C 15924689 YMDNEAJZVWRFOD-UHFFFAOYSA-N 197.326 1.656 0 3 ADAF C[C@@H]1CC(=O)[C@H]2C(=O)[C@H](C)N=C2C1 221607003 WISNEPOIHFFKAI-WATHFIQWSA-N 179.219 1.014 0 1 ADAF c1c[nH]c(C23C4C5C6C4C2C6C53)n1 12967627 SWUWHMZSBVEKIF-UHFFFAOYSA-N 170.215 1.029 0 1 ADAF Nc1nonc1Sc1ccccc1 82053341 MQGJBLBZCDBSBE-UHFFFAOYSA-N 193.231 1.803 0 1 ADAF Cc1oc(C)c(O)c1O 100096842 IIGLVVZHSDZGOL-UHFFFAOYSA-N 128.127 1.308 0 1 ADAF in-vitro CCCCC=CC1=C[C@@](C)(O)OC1=O 2356506450 DLESRUNXEOWSOI-NSHDSACASA-N 196.246 1.925 0 1 ADAF CN[C@@H]1CCc2c(ccc(C)c2O)C1 27860309 KNTJEXKRCOBZSG-SNVBAGLBSA-N 191.274 1.777 0 1 ADAF C[C@H]1[C@H]2S[C@@H]([C@@H]1C)S2=O 34745388 MDLUYFYDCNUJHX-VYKQKMOGSA-N 162.279 1.420 0 1 ADAF endogenous,in-man CN1[C@H]2CC[C@@H]1C[C@@H]2c1ccnnc1 38761454 CZOBPXOJOUBLHR-MXWKQRLJSA-N 189.262 1.427 0 1 ADAF CN1CCC=C(c2ncns2)C1 26168472 QQNCAJNVFNTKFY-UHFFFAOYSA-N 181.264 1.257 0 1 ADAF CC=C[C@H]1OCCC[C@@H]1O 2356785831 XSTOPEZGXYZSDC-JGVFFNPUSA-N 142.198 1.102 0 1 ADAF CC[C@H]1O[C@@H](C)Cc2[nH]nc(O)c21 95569409 QVYSJMSWVJJUEI-CAHLUQPWSA-N 182.223 1.528 0 3 ADAF Cc1c(C=O)c2n(c1C)CCC2 95620538 MBJGXSSIUJRGNO-UHFFFAOYSA-N 163.220 1.864 0 1 ADAF endogenous,in-man C[C@H](O)C[C@]1(C)CCCN1C 238744646 KYEKSZMDGACCQD-IUCAKERBSA-N 157.257 1.242 0 1 ADAF O=C1C=C(c2ccccc2F)CN1 1857558551 FNFNUMWOUHHMLP-UHFFFAOYSA-N 177.178 1.339 0 1 ADAF CCN1[CH]C=CC=C1C 2356867201 CNBAFCMBGXUDAI-UHFFFAOYSA-N 122.191 1.944 0 1 ADAF Cc1cncc([C@H]2CN3CC[C@H]2C3)n1 13448217 RADOYUDOTJZTNO-UWVGGRQHSA-N 189.262 1.204 0 1 ADAF COc1ccc2c(c1)C(=O)[C@H](N=O)C2 18206116 KBIADXUEYQIIKA-SECBINFHSA-N 191.186 1.569 0 1 ADAF C1=CSCS1 33830853 IVJFXSLMUSQZMC-UHFFFAOYSA-N 104.199 1.895 0 1 ADAF biogenic,in-vitro CCOc1cccc([C@@H](N)N=O)c1 957756779 OTUXOXMAXYIJGA-VIFPVBQESA-N 180.207 1.809 0 1 ADAF COc1cc(/C(C)=C/CO)oc(=O)c1 40979354 RZFRDPQVYPLNIF-XVNBXDOJSA-N 196.202 1.044 0 1 ADAF O=C1OCCN1C1CCCCC1 39269768 AYYGAWVEIGPHNB-UHFFFAOYSA-N 169.224 1.771 0 3 ADAF CC1(C)[C@@H]2CC(=O)O[C@]1(C)CC2=O 100090711 UDJVKSCOEHSXBZ-LHLIQPBNSA-N 182.219 1.307 0 1 ADAF in-vitro CC12CC(=O)[C@H]3[C@@H](C(=O)C1)C32C 1651502 ULHYKDOPGVYDCC-BQKDNTBBSA-N 164.204 1.191 0 1 ADAF N[C@@H](N=O)c1ccc(O)cc1Cl 957590570 KRWNHUFEFQBJAS-ZETCQYMHSA-N 186.598 1.769 0 1 ADAF C[C@@]12CCCC[C@@]1(Cl)[N+]([O-])=[N+]2[O-] 25983869 OUNAPVVWLVCGJP-RNFRBKRXSA-N 190.630 1.741 0 1 ADAF O[C@@H]1[CH-]CCCC1 82230497 HGXNQPZWEPQICK-ZCFIWIBFSA-N 99.153 1.126 0 1 ADAF CCc1sc[n+](C)c1C 169336790 ZQLJLUCNZUOQKD-UHFFFAOYSA-N 142.247 1.443 0 1 ADAF CC=CC=C[C@@H]1C[C@@H](O)CCN1 2356381309 HUJDEHIXVKEMDT-ZJUUUORDSA-N 167.252 1.232 0 1 ADAF CO[C@@H]1CC[C@H]2C(=O)CCC[C@H]2O1 17176464 LDRNECIDYQWEOB-SFGNSQDASA-N 184.235 1.507 0 1 ADAF C[C@H]1CC2(C)C[C@@H](C)C1(CO)CO2 12341345 UMZWMUSNXDYWDC-IXBNRNDTSA-N 184.279 1.820 0 1 ADAF O[C@H]1C/C=C\CC[C@@H]2C=C[C@H]1O2 169323635 CCKYANUTDWTJDR-WADQILMQSA-N 166.220 1.411 0 1 ADAF Cn1c(O)c(N)c2ccccc21 957968190 YBXPQZRVGXFJPD-UHFFFAOYSA-N 162.192 1.466 0 1 ADAF OC1=CC2=NCCN2C2=C1CCC2 26248987 GCCNDIIWQKLEEX-UHFFFAOYSA-N 176.219 1.594 0 1 ADAF C[C@@H]1C[C@H]2SC=C[C@@H]2CN1 29039121 KITJLRGIMIMTAS-BWZBUEFSSA-N 155.266 1.614 0 1 ADAF C[C@@H]1COC(NC(C2CC2)C2CC2)=N1 84671925 PNHRXBTZWMJDSC-SSDOTTSWSA-N 194.278 1.539 0 1 ADAF c1cc2c(cn1)[C@H]1CCCN1CC2 473112536 FDWOQIUEMPLHRR-LLVKDONJSA-N 174.247 1.775 0 1 ADAF Cc1cc2[nH]c(CCO)nc2c(C)n1 586894757 UAFTWGHHHSRROI-UHFFFAOYSA-N 191.234 1.110 0 1 ADAF CCO[P@](=O)(O)N(CC)CC 53683278 DUNFIZRDIMDMIH-UHFFFAOYSA-N 181.172 1.465 0 1 ADAF in-vivo O=c1[nH]nc(C2CCCCC2)cc1O 95589149 VVTXBSWKKUAAHP-UHFFFAOYSA-N 194.234 1.523 0 1 ADAF C[C@@H]1[C@H]2CC[C@@H](C2)[C@@]1(C)O 100781684 DXAQHKPBQZSMSM-XGEHTFHBSA-N 140.226 1.803 0 1 ADAF endogenous,in-man CCCC(=O)[P@](=O)(O)OC 115055287 BYDFQLKJOXPSTM-UHFFFAOYSA-N 166.113 1.145 0 1 ADAF CC(=CC[C@H]1C[C@@H](C)OC1=O)CO 2356452009 ADBMMOURWGZZKA-BDAKNGLRSA-N 184.235 1.267 0 1 ADAF O=C(O)C1=CCCC=C1 5133542 QXHJRNVPNQKMLR-UHFFFAOYSA-N 124.139 1.347 0 1 ADAF in-vitro C[C@H](N=O)c1cc(C(=O)O)cnc1O 958076354 BSEMDOFJCGRXRT-BYPYZUCNSA-N 196.162 1.313 0 1 ADAF COc1cccc([C@]2(F)C[C@@H]2N)c1 1772626554 IQRRCSIADRYMIA-VHSXEESVSA-N 181.210 1.591 0 1 ADAF CCOCN1C=CN(C)C1=CN=O 1857571599 UMLBRIIKPQMRIO-UHFFFAOYSA-N 183.211 1.264 0 1 ADAF C[C@@H]1CO[C@H](O)[C@H]2[C@@H](C)CC[C@@H]12 33832985 DUQRVHURUWMFMN-SVSWQMSJSA-N 170.252 1.633 0 1 ADAF biogenic,in-vitro CC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2C 100805484 SEGNDTHRZAYKPQ-GUBZILKMSA-N 183.251 1.175 0 1 ADAF CCC12C[C@@H]3C[C@@H](C1)CC(NN)(C3)O2 101674610 CFNGLQQSRXFCTQ-SAAXCQNUSA-N 196.294 1.535 0 1 ADAF O=Nc1c[nH]n2cccc12 2356284072 MPGSYRZVROAPOR-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF Oc1onc2ccccc12 1681296 WCOFOOQPCHHANN-UHFFFAOYSA-N 135.122 1.533 0 1 ADAF c1ccc(-c2cc3[nH]ccnc-3n2)nc1 100827485 CSYFFHDPSKCMOB-UHFFFAOYSA-N 196.213 1.972 0 1 ADAF COCCC[C@@H]1C(=O)O[C@@H]2CCC[C@@H]12 169293666 JFXYXYOSRNYUFD-LPEHRKFASA-N 198.262 1.755 0 1 ADAF COc1ccc2c(c1)CC[N+](C)=C2 29325088 TWXUHKZVHUSWNE-UHFFFAOYSA-N 176.239 1.313 0 1 ADAF CC(C)C[C@H](C(=O)O)[C@@H]1CO1 60248678 RYZINPYPTVDRHP-BQBZGAKWSA-N 158.197 1.132 0 1 ADAF N[C@H]1C[C@@H]2C[C@@H]1c1ccc(O)cc12 169372584 RHHIEAUFZKDKCL-FZYJTZEISA-N 175.231 1.694 0 1 ADAF CC[C@H](O)c1nc2cccc(O)c2[nH]1 586900061 AUGHKAJGNKKCLK-ZETCQYMHSA-N 192.218 1.712 0 1 ADAF N[C@H]1C[C@@H]1C1=CCCCC1 23923978 LAWQEEFTYXRXLT-BDAKNGLRSA-N 137.226 1.834 0 1 ADAF N[C@H]1C[C@@H]2C[C@H]1c1c(O)cccc12 40498335 KUBARCJNXNYAPD-ZQARSLAVSA-N 175.231 1.694 0 1 ADAF CCSCCOC(=O)N(C)C 103198087 GEAAEVVHQZAGMM-UHFFFAOYSA-N 177.269 1.438 0 1 ADAF C(=C1CCC1)c1nc2cncnc2[nH]1 587964708 GTHNIQJJLKWBHC-UHFFFAOYSA-N 186.218 1.920 0 1 ADAF C1CCN2CN3CCC[C@H]3[C@H]2C1 2356791424 GRMJLCGROWJCIZ-ZJUUUORDSA-N 166.268 1.276 0 1 ADAF N[C@H](N=O)c1ccccc1F 957643983 UKDDZSSMOVBZOK-SSDOTTSWSA-N 154.144 1.549 0 1 ADAF C=C1C=C(C)n2ncc(N)c2N1 958004538 QSOOWUFJUXOWKZ-UHFFFAOYSA-N 162.196 1.265 0 1 ADAF C[C@H]1Cc2[nH][nH]c(=O)c2[C@H](C2CC2)O1 199212523 PKZASENZPPQQOK-CDUCUWFYSA-N 194.234 1.115 0 3 ADAF c1ccc2c3n[nH][nH]c-3cc2c1 141487455 LXWHJBASDOSGFE-UHFFFAOYSA-N 157.176 1.996 0 1 ADAF CC(C)(O)C1=CC=C(C(=O)O)CC1 225864117 QMRSTVUNKOPHQJ-UHFFFAOYSA-N 182.219 1.489 0 1 ADAF C[C@@H](N)C12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 29570176 KRYIANPFQVLGGF-FYCGAZEYSA-N 195.306 1.521 0 1 ADAF C[C@@H]1CC(=O)[C@@H]2O[C@@H]1OC2(C)C 169298512 DGTMIYUIONXWPB-MHSYXAOVSA-N 170.208 1.115 0 1 ADAF N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@H]35 195193810 QJVKRKOJYPDHKU-NJBRYOEGSA-N 161.248 1.092 0 1 ADAF CC[C@H](C)c1nc2cnncc2[nH]1 587956694 UTLXNDPSLHBDEV-LURJTMIESA-N 176.223 1.866 0 1 ADAF CN1CCC[C@@H]([C@H]2CCCCN2C)C1 2356850663 PSDUESBLCUYLQP-VXGBXAGGSA-N 196.338 1.813 0 1 ADAF Cn1ncc2c1C(=O)c1ccccc1-2 1911578663 YAFXCRLTVRLBST-UHFFFAOYSA-N 184.198 1.632 0 1 ADAF CC=CC=C[C@@H]1C[C@H](O)CCN1 2356381306 HUJDEHIXVKEMDT-NXEZZACHSA-N 167.252 1.232 0 1 ADAF N[C@@H](N=O)c1cccc(C(=O)O)c1 957756663 GRPNYMLFXVIFTG-ZETCQYMHSA-N 180.163 1.109 0 1 ADAF Cc1c(O)cc([C@H](C)[C@@H](C)O)oc1=O 2356825367 HCULHNPJKWMRJT-IYSWYEEDSA-N 198.218 1.138 0 1 ADAF Cc1nccnc1[C@@H]1CN2CC[C@@H]1C2 26830427 WMCFLLCTDRRYDZ-NXEZZACHSA-N 189.262 1.204 0 1 ADAF CC(C)C[C@H](C(=O)O)[C@H]1CO1 60248682 RYZINPYPTVDRHP-NKWVEPMBSA-N 158.197 1.132 0 1 ADAF COC(=O)[C@@]1(C)OC2(C)CCC1CC2 238742919 BRIWRDMFDSFREJ-RFBVYIQQSA-N 198.262 1.897 0 1 ADAF CC1=CC[C@@H]2[C@H](C)C(=O)C[C@]12O 2356490074 VPXAKEICIWYNGX-XKSSXDPKSA-N 166.220 1.293 0 1 ADAF Cc1nc([C@@]23CCCN(CC2)C3)no1 13824107 XXOMQTJEBFCZLO-JTQLQIEISA-N 193.250 1.115 0 1 ADAF CN1C=CN(CCF)C1=CN=O 1857621928 DSZQUSGKWFWZMC-UHFFFAOYSA-N 171.175 1.240 0 1 ADAF O=C1CCc2nc3ncccc3cc2C1 13223294 FQSFHLUMNCPFJQ-UHFFFAOYSA-N 198.225 1.688 0 1 ADAF O=P(O)(O)COc1ccccc1 13836393 OXWZBKRJVHTTES-UHFFFAOYSA-N 188.119 1.201 0 1 ADAF Cc1cc(O)oc2nncc1-2 100935841 ZXZADLHQIFACMU-UHFFFAOYSA-N 150.137 1.188 0 1 ADAF C[C@]1(O)CC[C@H]2CC(=O)O[C@]2(C)C1 2356608189 HQSINGOZEKLUTA-UJNFCWOMSA-N 184.235 1.243 0 1 ADAF N[C@H]1C[C@H]2C[C@@H]1c1cc(O)ccc12 27548185 IXHRIMVEDCFTIZ-PFZYVWIYSA-N 175.231 1.694 0 1 ADAF N[C@@H]1CC(=O)c2csc(Cl)c21 1655372 VXALZHBJUWFQCN-SCSAIBSYSA-N 187.651 1.988 0 1 ADAF CNC1=CC(=CCC(=O)O)CC1 2356830202 JFKFDWDBSNKEBH-UHFFFAOYSA-N 167.208 1.285 0 1 ADAF OCC12CC3C[C@@H]1[C@H]2C3 100042430 QOUXKANNLNETSX-MIDKJMSJSA-N 124.183 1.025 0 1 ADAF biogenic,in-vitro N[C@@H](N=O)c1ccc2nc[nH]c2c1 957950701 QYAWZIAYKALGFY-QMMMGPOBSA-N 176.179 1.287 0 1 ADAF C1=C[C@@H]2[C@H]3CNC[C@H]3[C@H]1[C@H]1C[C@H]12 169327268 GRDWJMWYLYEGON-PCKUECCUSA-N 161.248 1.274 0 1 ADAF C1=C(c2nc3cccnc3[nH]2)CCO1 586913179 NWMLKEKZWZXRKD-UHFFFAOYSA-N 187.202 1.719 0 1 ADAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 29554058 VAOCMWAHGCGSLX-UTUOFQBUSA-N 188.274 1.998 0 1 ADAF Cc1cc([C@@H]2C[C@@H](C)CN2C)on1 36079905 JYWNONAQSBRXSV-APPZFPTMSA-N 180.251 1.996 0 1 ADAF CCCCC(F)(F)P(=O)(O)O 58626785 GRROWCRNCDBOGQ-UHFFFAOYSA-N 188.110 1.947 0 1 ADAF in-vitro CN(C)CCCCCC1=NC=NC1 100577114 QMTLBOAQMFHDDC-UHFFFAOYSA-N 181.283 1.591 0 1 ADAF C[C@H]1Cc2cc(F)cc(C(N)=O)c2O1 169348785 ZPHKBVTUIABAIO-YFKPBYRVSA-N 195.193 1.248 0 1 ADAF Cc1cc([C@H]2C[C@H](C)CN2C)on1 36079904 JYWNONAQSBRXSV-IONNQARKSA-N 180.251 1.996 0 1 ADAF C[C@H]1NC[C@@H]2C[C@@]21c1cccs1 40423335 SEQRAZXYPUNDKM-WEDXCCLWSA-N 179.288 1.998 0 1 ADAF COc1cccc(C=CCO)c1CO 2356848687 PHLLOWCISKGBRS-UHFFFAOYSA-N 194.230 1.193 0 1 ADAF C[C@@H]1C[C@@H]2NC(=N)NC(=N)[C@H]2C[C@H]1C 58668708 KQNSOABYMIHDJR-NGJRWZKOSA-N 194.282 1.142 0 1 ADAF C[C@@]12CCC[C@H](CC(=O)C1)N2 111479739 BWXDELRNNYLLKB-VXNVDRBHSA-N 153.225 1.250 0 1 ADAF Cc1noc([C@@H]2C[C@@H]3CC[C@@H]2NC3)n1 100842127 BINAUEIHODVIRS-YIZRAAEISA-N 193.250 1.234 0 1 ADAF O=CN1CCCC[C@@H]1[C@H]1C=NCC1 2356489678 GGZVJPRZONQVPC-NXEZZACHSA-N 180.251 1.088 0 1 ADAF CC=CCC[C@@H]1C[C@@H](C(=O)O)C(=O)O1 2356491498 KHWZQNGOXILAEN-SFYZADRCSA-N 198.218 1.359 0 1 ADAF CC(C)CC(=O)[C@]12C[C@@H]1COC2=O 2356615680 LCHBYUMMFJLPNF-XCBNKYQSSA-N 182.219 1.165 0 1 ADAF CCc1cc(C)n(-c2ncccn2)n1 103197911 JUEDEOKSBFKDGL-UHFFFAOYSA-N 188.234 1.533 0 1 ADAF Cc1ccc2nc([C@@H]3O[C@H]3C)[nH]c2n1 586917512 RCMJCBMMNCMZBI-POYBYMJQSA-N 189.218 1.726 0 1 ADAF CSC[C@@H](C)[C@@H](CN)CC(=O)O 1857752552 GPFNJCNQNLGKEY-RNFRBKRXSA-N 191.296 1.035 0 1 ADAF CC[C@H]1Cc2[nH][nH]c(=O)c2[C@H](CC)O1 199212665 QBGBKKNKDMNHKQ-XPUUQOCRSA-N 196.250 1.505 0 3 ADAF Oc1ccc2c(c1)N[C@H](O)CC2 98209629 PZQZHZIVKKFGLF-SECBINFHSA-N 165.192 1.069 0 1 ADAF in-vitro Fc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100056370 ZSOIHXILUCIPIN-DCAQKATOSA-N 192.237 1.829 0 1 ADAF CS[C@@H](C)C[C@@H](CN)CC(=O)O 1857637469 MSBBEWFKFWYSOT-NKWVEPMBSA-N 191.296 1.178 0 1 ADAF CC[C@H](C)C=CC(=O)OC 2356613312 GUADBGOTWRWTRH-ZETCQYMHSA-N 142.198 1.762 0 1 ADAF CCCCC(=O)[C@@]12C[C@@H]1COC2=O 2356629135 RKQCUDCWCLWSDV-GMSGAONNSA-N 182.219 1.309 0 1 ADAF CC(=O)Nc1ccc([C@@H](N)N=O)cc1 957756740 LQPAHTVTENHDNE-VIFPVBQESA-N 193.206 1.369 0 1 ADAF CC[C@H](C)CCN1CCN=C1N(C)C 36386682 GOFDYIIFAGACCB-JTQLQIEISA-N 197.326 1.656 0 3 ADAF CC1(C)[C@H]2CC[C@](CN)(C2)[C@@H]1O 5963979 HQNXREZGKYCHPT-QXFUBDJGSA-N 169.268 1.132 0 1 ADAF c1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100023069 GYACOUGJSVTBRX-AXFHLTTASA-N 174.247 1.690 0 1 ADAF in-vivo Cc1csc(C[C@@H](N)N=O)n1 958038251 HRZVKZRBEJUHGF-YFKPBYRVSA-N 171.225 1.045 0 1 ADAF CC[C@@H]1CSC(=O)N1 82052243 IWSJKRWKKMCFHE-SCSAIBSYSA-N 131.200 1.221 0 1 ADAF COc1cccc2c1[C@@H]1CC[C@@H]2[C@@H]1N 100698628 GRAHABHHHLNBDF-AUTRQRHGSA-N 189.258 1.997 0 1 ADAF C[C@H]1CC2=NCCCN2C1 114635423 DQVSSXOELDQITB-ZETCQYMHSA-N 138.214 1.130 0 1 ADAF C[C@@H]1[C@H]2S[C@H]([C@@H]1C)[S@@]2=O 257481073 MDLUYFYDCNUJHX-JENIGYALSA-N 162.279 1.420 0 1 ADAF endogenous,in-man N=Cn1nc2cccc-2o1 2356395395 PGSKFZWMGFWCCN-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF COc1cncc([C@H]2CCCN2C)c1 13444082 UVQCAYYACHJVKG-LLVKDONJSA-N 192.262 1.857 0 1 ADAF O=S(=O)(CF)Nc1ccccc1 28759053 WOPCCJAPUINYMV-UHFFFAOYSA-N 189.211 1.355 0 1 ADAF CCOc1ccc([C@@]2(F)C[C@@H]2N)cc1 1772607458 LVSDTAZRPVJCHU-QWRGUYRKSA-N 195.237 1.981 0 1 ADAF COc1ccc(OCCN(C)C)cn1 13819617 RWOCHTRCFZUFTL-UHFFFAOYSA-N 196.250 1.031 0 1 ADAF C[C@H](N)C12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 29570179 KRYIANPFQVLGGF-VOLISTCMSA-N 195.306 1.521 0 1 ADAF CN1CCC[C@@H]([C@H]2CCCN2C)C1 58689289 LGMQKWYKBNHSOY-GHMZBOCLSA-N 182.311 1.422 0 1 ADAF C[C@H]1[C@H]2CC[C@H](C2)[C@]1(C)O 238764585 DXAQHKPBQZSMSM-RBXMUDONSA-N 140.226 1.803 0 1 ADAF C1=C(c2nc3cncnc3[nH]2)CCO1 586913207 OGCHSESEUBYOTL-UHFFFAOYSA-N 188.190 1.114 0 1 ADAF c1cc(-c2cnon2)c[nH]1 2356432384 ZKQMHWSOBQFBPJ-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF CCCC[C@@H]1C[C@@H](O)[C@H](C)C(=O)O1 2356700790 YZVWDUZYOLWOOP-DJLDLDEBSA-N 186.251 1.489 0 1 ADAF CCn1c(C)[n+](C)c2ccccc21 42682936 VYUSTAXUFKZALJ-UHFFFAOYSA-N 175.255 1.794 0 1 ADAF N[C@H](N=O)[C@@H](Cc1ccccc1)N=O 957756903 ZPJDNIXSAWLWMQ-RKDXNWHRSA-N 193.206 1.415 0 1 ADAF CC1=CNN([O])c2ccccc21 2356809538 AAAQSDVVDWYDGE-UHFFFAOYSA-N 161.184 1.718 0 1 ADAF Oc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28526640 OIDZIVZCMGAXHN-JGVFFNPUSA-N 175.231 1.566 0 1 ADAF Cn1c(=N)c(N)cc2ccccc21 1772578438 OWGRDHKZMUMDNH-UHFFFAOYSA-N 173.219 1.240 0 1 ADAF N[C@H]1C[C@H]1C1=CCCCC1 23923984 LAWQEEFTYXRXLT-IUCAKERBSA-N 137.226 1.834 0 1 ADAF Cc1c(C)n(-c2ccccc2)[nH]c1=O 49021772 KQFNOWZUXAAOKI-UHFFFAOYSA-N 188.230 1.782 0 1 ADAF C1=C[C@@H]2C3C4[C@@H]5C=C[C@H]4C24CNCC54[C@@H]13 195393844 TZIOFWBGOYMEIA-OEJWJKRZSA-N 197.281 1.440 0 1 ADAF CC[C@@H](C)c1nc2cnncc2[nH]1 587956699 UTLXNDPSLHBDEV-ZCFIWIBFSA-N 176.223 1.866 0 1 ADAF Cc1cccnc1[C@H](N)N=O 957756725 KOFHBRKTCNUWOK-SSDOTTSWSA-N 151.169 1.114 0 1 ADAF C=Cc1[nH]oc2nncc1-2 2356283611 VHYWDTHUMSOKLK-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF [O]N1C=CC=CC1=C(O)O 2356864102 UVHVQWUYJOURIN-UHFFFAOYSA-N 140.118 1.003 0 1 ADAF CNC12C[C@@H]3CC(C[C@@H](C3)C1)O2 40893309 WXTAVNLLAYENDK-BQKDNTBBSA-N 167.252 1.511 0 1 ADAF CC[C@@](C)(N)CC[S@](C)(=N)=O 209736935 ROCLWLHJSYAVQF-RDDDGLTNSA-N 178.301 1.180 0 1 ADAF N[C@H](N=O)c1ccc2ccccc2n1 957756649 FMMCTRFBHYWJMK-SNVBAGLBSA-N 187.202 1.959 0 1 ADAF CCOC(=O)[P@](=O)(O)OCC 3584077 GBHHYGCUMKFRMT-UHFFFAOYSA-N 182.112 1.365 0 1 ADAF CSC1=CC[C@@H](C(=O)O)C=C1 26252566 APVNUPSBORYMRE-LURJTMIESA-N 170.233 1.894 0 1 ADAF CC(=O)c1ccc2nc[nH]c(=O)c2c1 45187833 RGHXZIMLWBELQL-UHFFFAOYSA-N 188.186 1.126 0 1 ADAF CCCCCC[C@H]1COCC(=O)O1 95620431 DDMSZJBFTYIFQQ-VIFPVBQESA-N 186.251 1.899 0 1 ADAF endogenous,in-man [18F]c1ncccc1OC[C@@H]1C=CCN1 103027679 GHHQHFNDKOQCRS-IZFLLFDKSA-N 193.212 1.128 0 1 ADAF Cc1ccc([C@@H](N)N=O)nc1 957756754 NABNFNGRYYHBRF-ZETCQYMHSA-N 151.169 1.114 0 1 ADAF CC(C)CCN1C(N(C)C)=NC[C@@H]1C 36386703 ARMSNUAYKHMHFA-JTQLQIEISA-N 197.326 1.654 0 3 ADAF Cn1[nH]cc2c(=S)[nH]c(=S)nc1-2 138192807 WMLGWYPHZDHNIQ-UHFFFAOYSA-N 198.276 1.640 0 3 ADAF O=C(O)[C@H]1CCNCC12CCCCC2 26396850 VOIHUGOAAZRCIX-SECBINFHSA-N 197.278 1.631 0 1 ADAF CC1(C)[C@@H]2C[C@H]1[C@](C)(O)CC2=O 14505879 HMSKPLPKGZBWSI-GTNGPMTGSA-N 168.236 1.373 0 1 ADAF O=C1OCC[C@H]1NC1CCCCC1 19876697 WAWRIMMOQCBVNL-SECBINFHSA-N 183.251 1.224 0 1 ADAF CCCCOC(=O)P(=O)(O)O 26640321 WPYHMHBYDPHNGA-UHFFFAOYSA-N 182.112 1.101 0 1 ADAF CCOC(=O)[C@]12[C@@H]3CC[C@@H]1[C@H]2C(=O)C3 139700943 AUDPPLJGEFKHCK-JBBGHMQTSA-N 194.230 1.165 0 1 ADAF O[C@@H]1[C@@H]2CC=C[C@H]1CCC2 1618178 PGLXEGLAJQKZSQ-YIZRAAEISA-N 138.210 1.724 0 1 ADAF C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12 36287013 FTXCPBMJKVPYRT-UHFFFAOYSA-O 199.233 1.851 0 1 ADAF in-vivo C1C[C@@H]2C[C@@H]1[C@@H]1NC[C@H]12 116482008 SMYDSCCMFGGJQF-NGJRWZKOSA-N 123.199 1.004 0 1 ADAF CC1=C2C(=O)OC[C@@]23C=CO[C@]3(C)O1 1655090 QQTXGOCQZKBVFH-ZJUUUORDSA-N 194.186 1.094 0 1 ADAF CCCCC[C@@]1(O)C=C(C)C(=O)O1 14491180 ULGZZSDAVBPQEL-JTQLQIEISA-N 184.235 1.758 0 1 ADAF CCOC(=O)C(F)(F)C[C@@H](O)CC 71789455 FHSTWBGKGXZUCP-LURJTMIESA-N 196.193 1.346 0 1 ADAF O=c1cccc(-c2ccccc2)n1O 299839312 XRYMTGSFNLEETI-UHFFFAOYSA-N 187.198 1.753 0 1 ADAF CC[C@@H](C)c1nc2ccnc(N)c2[nH]1 587955274 GOQPMGTUKBKNLE-ZCFIWIBFSA-N 190.250 2.054 0 1 ADAF Cc1c[n+]([O-])nc2ccccc12 14590929 UCCRNHADHKZJED-UHFFFAOYSA-N 160.176 1.177 0 1 ADAF [N]Cc1ccccc1 100409400 CCMHRVVSKFCHAX-UHFFFAOYSA-N 105.140 1.255 0 1 ADAF C1=C(c2nc3cnccc3[nH]2)CCO1 586913590 QQYIJVORVXNYRL-UHFFFAOYSA-N 187.202 1.719 0 1 ADAF O=Nc1ccc2c[nH][nH]c1-2 2356283898 GFWOUZMWNVISMI-UHFFFAOYSA-N 135.126 1.846 0 1 ADAF CC(=C[C@@H]1[C@H](C(=O)O)C1(C)C)C(=O)O 2356699590 XXTFGUFRXPWYDA-RNFRBKRXSA-N 198.218 1.374 0 1 ADAF C[C@@H](O)CCC1=C[C@@H](C)OC1=O 2356717267 MOBABDZHHJLIFI-RNFRBKRXSA-N 170.208 1.019 0 1 ADAF C[C@@H]1C[C@H]2CC(=O)C[C@H](C2)O1 95588598 YKGNHOUXMGLMIS-FJXKBIBVSA-N 154.209 1.533 0 1 ADAF Oc1ccc(-n2c(O)ccc2O)cc1 169724237 WGBKLFFLEDNIAC-UHFFFAOYSA-N 191.186 1.594 0 1 ADAF O[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@H]35 195518355 HPPCKQCWRBPJIB-NJBRYOEGSA-N 162.232 1.125 0 1 ADAF CCN1C[C@@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1 137881945 KKVYBXVQERIFHZ-UKKRHICBSA-N 181.279 1.506 0 3 ADAF N[C@@H](N=O)C1CCCCC1 957756661 GPWKPRXNZXMVDO-ZETCQYMHSA-N 142.202 1.618 0 1 ADAF CCC=CC[C@H]1C=CC(=O)O1 2356635790 LBJZIOKZMWWEQD-QMMMGPOBSA-N 152.193 1.824 0 1 ADAF COc1ccc2c(c1)[C@@H]1N[C@@H]1C2 28006887 FONOZADNCLFSBX-ZJUUUORDSA-N 161.204 1.264 0 1 ADAF CN(C)c1ccc2cncnc2c1 29488247 LVYAGZPLTVBEOL-UHFFFAOYSA-N 173.219 1.696 0 1 ADAF Cc1cc(C2CCC2)n(O)c(=O)c1 1857545217 SENKIYBFDNHIRX-UHFFFAOYSA-N 179.219 1.662 0 1 ADAF C[C@]12[C@H]3C[C@H](C[C@H]31)[C@@]2(C)C(=O)O 238748728 QHDPITNBVDSMQH-GWUDXMQCSA-N 166.220 1.753 0 1 ADAF OCCc1nc2ccnc(Cl)c2[nH]1 586894485 IBEPZUIDYZYXKU-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF Nc1[nH]c(N)c2ccccc12 80686354 DPDSFQSSCBFWBA-UHFFFAOYSA-N 147.181 1.332 0 1 ADAF in-vitro C[C@@H]1O[C@H]1c1nc2cccnc2[nH]1 586917248 OKCWSKDLCNGIFX-CAHLUQPWSA-N 175.191 1.418 0 1 ADAF COc1ccc(OC[C@H](N)N=O)cc1 957756768 OGECNHXCTKBFFA-SECBINFHSA-N 196.206 1.125 0 1 ADAF CC=CCC1=C(C[C@H](C)O)C(=O)OC1 2356718282 PWZHEFFAUWAEMU-QMMMGPOBSA-N 196.246 1.577 0 1 ADAF CCCOC(=O)N1N=C(C)N=N[C@H]1C 40505026 XPHWIPOSKNFHDU-SSDOTTSWSA-N 198.226 1.980 0 1 ADAF C=Cn1onc2ccnc1-2 2356283892 GBYHVQNADMQVEO-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF CC=C[C@@H]1OCCC[C@H]1O 2356785832 XSTOPEZGXYZSDC-SFYZADRCSA-N 142.198 1.102 0 1 ADAF C[C@@]12[C@H]3C[C@@H]4[C@@H]5C[C@H]([C@H]([C@@H]53)[C@@H]1N)[C@@H]42 195034891 AGDMCMAFLKCRMK-UVMZSPEXSA-N 175.275 1.482 0 1 ADAF CC[C@H](CC(C)(C)O)C(C)(C)O 2356330750 UZBOVVCKYSVTPL-MRVPVSSYSA-N 174.284 1.945 0 1 ADAF CC1=C[C](N)c2ccccc2N1 2356862753 LRIZLFWUUJRMMJ-UHFFFAOYSA-N 159.212 1.855 0 1 ADAF Cn1cc(-c2cccc3nncn23)cn1 61905507 ZXDUJPZXRMERRQ-UHFFFAOYSA-N 199.217 1.130 0 3 ADAF O=N/C=C1\C=CC=CN1CC(=O)O 139510761 AYPLBGJJHQXDNW-FNORWQNLSA-N 180.163 1.064 0 1 ADAF N=C(Cc1ccccc1)P(O)O 169716029 SBTPFRFIHZOOQM-UHFFFAOYSA-N 183.147 1.503 0 1 ADAF C[C@@H]1Cc2[nH][nH]c(=O)c2[C@H](C2CC2)O1 199212504 PKZASENZPPQQOK-ANLVUFKYSA-N 194.234 1.115 0 3 ADAF C[C@H]1C=CCN(N=O)C1 6031186 LZLPRAJXUGVUMU-LURJTMIESA-N 126.159 1.176 0 1 ADAF C1C[C@H]2[C@H]1[C@@H]1CC[C@@H]2[C@H]2CNC[C@@H]12 169328046 DAVOOJTXJBDGEX-SDONNHMOSA-N 177.291 1.888 0 1 ADAF COc1ccc2[nH]c(O)c(N)c2c1 957950249 UPKVNPVDKMUDOK-UHFFFAOYSA-N 178.191 1.464 0 1 ADAF C/C=C(\C(=O)O)c1ccc(O)cc1 95912202 MWYCYCCSCOPEPF-MBXJOHMKSA-N 178.187 1.880 0 1 ADAF biogenic,in-vitro N[C@H](CCc1ccccc1)N=O 958538207 LUKATNXQXUJRTI-VIFPVBQESA-N 164.208 1.670 0 1 ADAF CC(=C[C@H](C)O)c1ccc(C)c(=O)o1 2356743067 YTIZIBHJJUZRCZ-VIFPVBQESA-N 194.230 1.732 0 1 ADAF C1CC[C@@]2(CCCO2)OC1 136254848 HZWQUQZFYLDNPC-MRVPVSSYSA-N 142.198 1.694 0 1 ADAF Cc1ccc([C@H](C)[C@H](C)O)oc1=O 2356798930 SZVFNJKDIZEIMR-SFYZADRCSA-N 182.219 1.433 0 1 ADAF N[C@@H]1[C@H]2CC[C@@H]1c1ccc(O)cc12 26151409 NAOFMPIVMLVDMB-YWVKMMECSA-N 175.231 1.694 0 1 ADAF Cc1ccccc1N1CCCC(=O)N1 28767050 XDCQPSHQRZRJQZ-UHFFFAOYSA-N 190.246 1.626 0 1 ADAF CN1CC[C@@H]2C=CC[C@@H]1C2 169343992 TYGAKDOEEWEIOH-DTWKUNHWSA-N 137.226 1.657 0 1 ADAF C[C@H]1[C@H](n2cccc2)C(=O)O[C@@H]1C 238739110 FQOZVPSDBMEZFP-HLTSFMKQSA-N 179.219 1.611 0 1 ADAF Cn1cc([C@@H](N)N=O)c2ccccc21 957965176 QXIWWMVBTQLNRL-JTQLQIEISA-N 189.218 1.902 0 1 ADAF O/N=c1/ccc2ccccc2o1 5045449 QIRWWZNGZWYHHM-KTKRTIGZSA-N 161.160 1.723 0 1 ADAF COc1ccc2c(c1)[C@H]1C[C@@H]2C[C@H]1N 26284589 SUCPLAMTSMCDHI-NZXMKCKXSA-N 189.258 1.997 0 1 ADAF Fc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100008829 DCJIJGZSYBOUGL-GUBZILKMSA-N 192.237 1.829 0 1 ADAF C/C=C/S 100083921 RIZGKEIRSQLIBK-NSCUHMNNSA-N 74.148 1.450 0 1 ADAF endogenous,in-man C1=C(c2cnccn2)C[C@@H]2CC[C@@H]1N2 101206741 ZPKLNSJXIPUVEJ-UWVGGRQHSA-N 187.246 1.384 0 1 ADAF CC(C)[C@@]12C=C[C@@](C)(O)[C@@H]1C2 138429222 MSEVJTQZWWZGMP-AEJSXWLSSA-N 152.237 1.970 0 1 ADAF C[C@@H](O)Cc1nc2cc(F)cnc2[nH]1 586889682 GPNPTSXNJZDMEG-RXMQYKEDSA-N 195.197 1.020 0 1 ADAF CC1=CC(=O)O[C@]12CC[C@]1(C)O[C@@H]12 13308424 DNRLWLBGSCPICC-LPEHRKFASA-N 180.203 1.180 0 1 ADAF COc1cc#ccc1 100074368 AJHVOUXZDQIOQT-UHFFFAOYSA-N 106.124 1.296 0 1 ADAF in-vitro CC(C)=C(C)O 111339855 BZAZNULYLRVMSW-UHFFFAOYSA-N 86.134 1.858 0 1 ADAF c1cc([C@H]2CCN(CC3CC3)C2)n[nH]1 621431852 RVNOHLIBOAMTCI-JTQLQIEISA-N 191.278 1.609 0 1 ADAF COC(=O)C=C[C@H]1C=CC=CC1 2356593804 XLOJDBONDWFCPP-VIFPVBQESA-N 164.204 1.848 0 1 ADAF C(=C1/CCNC1)\c1ccco1 95620544 PNXWYJGINUMYJQ-VURMDHGXSA-N 149.193 1.656 0 1 ADAF endogenous,in-man NC[C@@]1(CC(=O)O)C[C@@H]2CCC[C@H]21 34027451 JXSBZOVCVUSLIO-XKSSXDPKSA-N 183.251 1.226 0 1 ADAF CN1CC23CC4CC2(CC4C3)C1 103281773 OOWDGAPHMGJIQL-UHFFFAOYSA-N 163.264 1.738 0 1 ADAF C[C@H](N=O)[C@@H](NO)c1cccs1 169689977 GXTGZEDLHDXXJT-CAHLUQPWSA-N 186.236 1.923 0 1 ADAF C[C@]1(O)CC[C@H]2CC(=O)O[C@@]2(C)C1 2356608188 HQSINGOZEKLUTA-HGNGGELXSA-N 184.235 1.243 0 1 ADAF Fc1cccc2c1[C@@H]1CNC[C@H]2C1 28527671 MQWQCNHPYKVXNY-SFYZADRCSA-N 177.222 2.000 0 1 ADAF C1C2CC3CC1CC(C2)C31CN1 28900919 HAOJJDNCFKBOOH-UHFFFAOYSA-N 163.264 1.785 0 1 ADAF CC/C=C1/CCOC(=O)C1 14724475 IICOUTFMDXRAQL-CLTKARDFSA-N 140.182 1.660 0 1 ADAF CC(C)[C@H]1[C@H]2C[C@@H](CN(C)C2)CN1C 101194254 WXRPZVYVKFMVSN-SRVKXCTJSA-N 196.338 1.524 0 1 ADAF C[C@@H]1CC/C=C/[C@@H](O)/C=C\C(=O)O1 14594571 DNUDFISZTSNQPJ-ZWPSSFCZSA-N 182.219 1.185 0 1 ADAF Clc1ccc(-c2nncnn2)cc1 39201660 DPJWJUNYATWWES-UHFFFAOYSA-N 192.609 1.587 0 1 ADAF C=CC=C[C@@H]1OCC(=CCC)[C@@H]1O 2356801772 QUGCUUUDMULDGC-QWRGUYRKSA-N 180.247 1.825 0 1 ADAF COC(=O)[C@H]1C(=O)C=C(O)CC1(C)C 88057 RNWSGTDZTJYKTJ-MRVPVSSYSA-N 198.218 1.217 0 1 ADAF biogenic OCCN1[CH]c2ccccc2C=C1 2356809515 SWBLYAXPIHQLCE-UHFFFAOYSA-N 174.223 1.475 0 1 ADAF Oc1ccc2[nH]c3c(c2c1)C=CNC3 100705632 NBTXKZZJFYKNRW-UHFFFAOYSA-N 186.214 1.947 0 1 ADAF N=C1Cc2ccccc2C[C@@H]1NO 169686045 SJWIUIQABFFCKS-JTQLQIEISA-N 176.219 1.152 0 1 ADAF Cn1ccc2cc(=N)ccc-2c1 1772592926 DQKGNKKIWWDDKT-UHFFFAOYSA-N 158.204 1.609 0 1 ADAF CN1C=CC(=CN=O)C(F)=C1 1857581295 GOIFAGYTACLHFG-UHFFFAOYSA-N 154.144 1.907 0 1 ADAF CC=C1CCCN=C1C(C)=O 2356285358 GAEQLABCUJPAHA-UHFFFAOYSA-N 151.209 1.757 0 1 ADAF CC[C@@H](C)CON=O 5651062 SPPJRKXICASMOA-RXMQYKEDSA-N 117.148 1.731 0 1 ADAF C[C@@H]1O[C@@H]1[C@@H]1CC[C@]2(C)O[C@@H]2C1 299848962 YIEDFHHVUWKOEV-MBXMOIHESA-N 168.236 1.731 0 1 ADAF CC(=O)OC[C@H]1CCN2CCC[C@H]12 1557430 RHGLPNYASVWIET-NXEZZACHSA-N 183.251 1.034 0 1 ADAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1C)N2C 169326548 XKHSZTQWZYHYSO-QCLAVDOMSA-N 197.278 1.278 0 1 ADAF N[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2C[C@@H]2[C@@H]4[C@@H]3[C@H]12 169362723 QJVKRKOJYPDHKU-GCHOEHPXSA-N 161.248 1.092 0 1 ADAF C1NC[C@H]2[C@@H]1[C@H]1CC[C@H]2[C@@H]2CC[C@@H]12 169328043 DAVOOJTXJBDGEX-IXJGYNTHSA-N 177.291 1.888 0 1 ADAF N=C1CCc2ccccc2C[C@@H]1NO 169724449 NNNKMRJSOARKAV-NSHDSACASA-N 190.246 1.542 0 1 ADAF Cc1noc(C)c1CC[C@H](N)N=O 957756670 HHKCREDYSKNNFY-MRVPVSSYSA-N 183.211 1.275 0 1 ADAF Cc1noc(C2=CN3CCC2CC3)n1 40466444 UGOCIFOODSFPEO-UHFFFAOYSA-N 191.234 1.445 0 1 ADAF O=N[C@@H]1C(=O)Nc2ccccc21 102306924 ZOZQHKVBMVLWAJ-ZETCQYMHSA-N 162.148 1.446 0 1 ADAF C[C@@H]1O[C@H]1c1nc2cc(F)cnc2[nH]1 586917943 YTKUWALAPUVXGV-MHTLYPKNSA-N 193.181 1.557 0 1 ADAF Fc1ccc(C2=C[C@@H]3CC[C@H]2N3)cn1 73164511 GFCNZBCIABQRLQ-WCBMZHEXSA-N 190.221 1.738 0 1 ADAF C[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@H]21 2356521103 KAEHGURFOWYTCN-BRDIYROLSA-N 196.202 1.128 0 1 ADAF C1=C(c2cccnc2)[C@@H]2CC[C@@H](C1)N2 100025352 AONUHPWWLDAFQS-PWSUYJOCSA-N 186.258 1.989 0 1 ADAF COc1ccc2c(c1)[C@@H]1CC[C@@H]2[C@@H]1N 100698655 KVGKYNHNCMDTBH-NHCYSSNCSA-N 189.258 1.997 0 1 ADAF P[C@H]1CCC[C@@H](P)[C@@H]1P 2356707186 JJHFVFMFRPHISU-FMCRUOTFSA-N 180.108 1.901 0 1 ADAF C1NC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2[C@@H]2C[C@@H]12 261189941 YTGWEXOSMYGVLX-ZBJKAAEASA-N 163.264 1.498 0 1 ADAF Cc1csc(C[C@H](N)N=O)n1 958038250 HRZVKZRBEJUHGF-RXMQYKEDSA-N 171.225 1.045 0 1 ADAF O=C1C=C(c2cccc(F)c2)CN1 1857579758 RORTXYHQAGPFAA-UHFFFAOYSA-N 177.178 1.339 0 1 ADAF CCCC1=CC(OC)=C[C@@H](O)O1 40833806 KDOOQZBNDYGEBX-VIFPVBQESA-N 170.208 1.549 0 1 ADAF N[C@@H](N=O)c1cccc([C@@H](N)N=O)c1 957756757 NBCOUDILPFKBLR-YUMQZZPRSA-N 194.194 1.134 0 1 ADAF C[C@]12C[C@H]3C[C@@](N)(C1)C[C@@](CO)(C3)C2 100053860 YANGLOGEEOBUMT-DDHJBXDOSA-N 195.306 1.667 0 1 ADAF world C1=C[C@@H]2N[C@@H]1c1ccncc12 101441848 TVUICQBXCFWNFY-IUCAKERBSA-N 144.177 1.337 0 1 ADAF CNC(=O)[C@@H]1C(C)(C)C1(Cl)Cl 103197126 VTJPEEIWPDYYAA-SCSAIBSYSA-N 196.077 1.562 0 1 ADAF O=C1C[C@H](Sc2cccc(F)c2)N1 299863590 LDVIKYUGRXZJLC-VIFPVBQESA-N 197.234 1.764 0 1 ADAF CO[C@H]1CC[C@@H]2C(=O)CCC[C@@H]2O1 5808640 LDRNECIDYQWEOB-FKTZTGRPSA-N 184.235 1.507 0 1 ADAF [O-][n+]1ccc2cc3c(cc2c1)OCO3 14591297 RBPKXITZHIMGNY-UHFFFAOYSA-N 189.170 1.202 0 1 ADAF C[C@H]1C[C@H]2NC(=N)NC(=N)[C@@H]2C[C@H]1C 34801957 KQNSOABYMIHDJR-ULAWRXDQSA-N 194.282 1.142 0 1 ADAF CC1=C(Cl)C=C(Cl)[C@@H](O)[C@H]1O 85602244 VDFGOHREQMFVSY-NKWVEPMBSA-N 195.045 1.357 0 1 ADAF in-vitro Oc1ccc2c(c1)[C@@H]1CNC[C@@H](C2)C1 101040274 DICOOVAUGLVWQN-WPRPVWTQSA-N 189.258 1.641 0 1 ADAF NCC[C@]1(O)C[C@@H]2C[C@@H]3C[C@@H](C2)C[C@@H]31 169363238 IOSWNQSWIDISOG-DGORSVRFSA-N 195.306 1.522 0 1 ADAF O[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@@H]53 195518351 HPPCKQCWRBPJIB-XIOHJVLTSA-N 162.232 1.125 0 1 ADAF C[C@@H](O)Cc1nc2cccc(O)c2[nH]1 586889842 HLMKALAYHQASRR-ZCFIWIBFSA-N 192.218 1.192 0 1 ADAF Cc1ccc(OC[C@H](N)N=O)cc1 957756664 GRVVLXKEMAYRBI-SECBINFHSA-N 180.207 1.425 0 1 ADAF CC1=C[C@H]2C[C@@H](C1)O[C@]2(C)CO 2356695624 OMWUOSNAHMXNQJ-IVZWLZJFSA-N 168.236 1.493 0 1 ADAF COc1ccc2oc(=O)ncc2c1 26821183 SEBBJSHIWNPSHY-UHFFFAOYSA-N 177.159 1.197 0 1 ADAF Cc1cc(C2=C[C@H]3CC[C@H]2N3C)on1 101200120 VAFZJTZYIZABRG-PSASIEDQSA-N 190.246 1.843 0 1 ADAF NC[C@@H](O)/C1=C\CCCCCC1 169301367 KWBPAVXOXCJZKV-ABRRARGCSA-N 169.268 1.587 0 1 ADAF C[C@@H]1O[C@H]1c1nc2cccc(O)c2[nH]1 586918015 ZYGDTPUAPCCNSX-SSDLBLMSSA-N 190.202 1.728 0 1 ADAF N=Cc1o[nH]c2ccnc1-2 2356449091 ABHJUKIIUJYMED-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(C)[C@@H]1NC(=O)N2C(=O)CCC[C@@H]12 2356719910 LGBLJRRKJGMNEN-CBAPKCEASA-N 196.250 1.115 0 1 ADAF CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)CN2C 13446483 FSBJEHDHWKZHJV-KXUCPTDWSA-N 183.251 1.032 0 1 ADAF CC1=CC[C@H](C(C)(C)O)C[C@H]1OC=O 29042707 VMMLHOOTMCJRIT-VHSXEESVSA-N 198.262 1.655 0 1 ADAF N[C@@H]1C[C@H]2O[C@@H]1c1ccccc12 29466648 MCWCHERVDTUAFD-OPRDCNLKSA-N 161.204 1.530 0 1 ADAF OC[C@@]12C=C[C@H](C1)c1ccccc12 102966025 LQNXISFTMGITAS-BXKDBHETSA-N 172.227 1.974 0 1 ADAF CCc1nc2cc(F)ccc2[nH]c1=O 1650219 RWOJJWCVYVCXSN-UHFFFAOYSA-N 192.193 1.625 0 1 ADAF CC1=C2COC(=O)[C@H](C)[C@H]2CC1 14557124 YOOGDQUSAKDEKI-HTQZYQBOSA-N 166.220 1.906 0 1 ADAF Cc1cnc(C[C@H](N)N=O)s1 958048843 TYQANKNIPZLYKU-RXMQYKEDSA-N 171.225 1.045 0 1 ADAF N[C@@H]1C[C@@H]2C[C@@H]1c1cc(O)ccc12 101205977 IXHRIMVEDCFTIZ-MQOMDTIOSA-N 175.231 1.694 0 1 ADAF Cc1ccc(-n2cc(C)[n+]([O-])c2)cc1 39017969 NLRQGOCNONRFJT-UHFFFAOYSA-N 188.230 1.728 0 1 ADAF Oc1c2nnnc-2oc2ccccc12 100836335 MMCXTWUIWNEVED-UHFFFAOYSA-N 187.158 1.428 0 1 ADAF CO[C@H](c1ccccc1C)C1CNC1 150023866 MHSDMSZHDYBCRG-LBPRGKRZSA-N 191.274 1.902 0 1 ADAF CC1=C[C@@H]2O[C@](C)(CO)[C@H]2CC1 2356324442 ISXRVQJXJYHLGT-LPEHRKFASA-N 168.236 1.493 0 1 ADAF C[C@@H]1CC/C=C\[C@@H](O)/C=C/C(=O)O1 34076030 DNUDFISZTSNQPJ-NOCCQTBGSA-N 182.219 1.185 0 1 ADAF COCCC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21 45167081 JFXYXYOSRNYUFD-UTLUCORTSA-N 198.262 1.755 0 1 ADAF C[C@@H]1O[C@H](C(C)(C)C)O[C@H]1C(=O)O 2356776206 RHLFXMKUIJIHOY-BBVRLYRLSA-N 188.223 1.247 0 1 ADAF N=C1SC[C@H]2CCCN12 28355713 OZJMNUREDLPRDT-RXMQYKEDSA-N 142.227 1.132 0 1 ADAF C1=C[C@@H]2C3C4[C@H]5C=C[C@H]4C24CNCC54[C@H]13 169356422 TZIOFWBGOYMEIA-BFWXDSNKSA-N 197.281 1.440 0 1 ADAF C[C@H]1CN(Cc2ccccc2)C(=N)N1 653792917 OALASKQBGXDUEG-VIFPVBQESA-N 189.262 1.415 0 1 ADAF CN1[CH]C=CC(OC(=O)N(C)C)=C1 2356818509 KQEIZFCEBFEYFJ-UHFFFAOYSA-N 181.215 1.189 0 1 ADAF Cc1noc(C2=C[C@H](C)CN(C)C2)n1 3794203 DTXVMUOPNNKINB-ZETCQYMHSA-N 193.250 1.343 0 1 ADAF ONc1cccc(Cl)c1O 85592067 WVNYAOFZOVIPNB-UHFFFAOYSA-N 159.572 1.847 0 1 ADAF in-vitro Nc1cc2nc(C3CCC3)[nH]c2cn1 586884281 MJIGRGZTWPCSQB-UHFFFAOYSA-N 188.234 1.808 0 1 ADAF COC(=N)CCC=C[S@@](C)=O 2356712033 LHNVBEQNPMSLME-LLVKDONJSA-N 175.253 1.282 0 1 ADAF CN1CCC[C@H]1c1ccc(F)nc1 13444111 KQCRJWUYEISYJL-VIFPVBQESA-N 180.226 1.987 0 1 ADAF CN(C)C(=N)SCCc1c[nH]cn1 28239927 YDTYFNQXSJASNT-UHFFFAOYSA-N 198.295 1.182 0 1 ADAF CCCC[C@@H]1C[C@H](O)[C@@H](C)C(=O)O1 2356700792 YZVWDUZYOLWOOP-HLTSFMKQSA-N 186.251 1.489 0 1 ADAF N[C@H]1C[C@H]2O[C@@H]1c1ccccc12 29466639 MCWCHERVDTUAFD-IVZWLZJFSA-N 161.204 1.530 0 1 ADAF C1=C(c2ccccn2)[C@H]2CC[C@@H]1N2 73274094 MXYVOXCKYBQWHZ-GZMMTYOYSA-N 172.231 1.599 0 1 ADAF CCCCN1COCCOCCO1 144513862 HJNPVCRVPGAGPT-UHFFFAOYSA-N 189.255 1.024 0 1 ADAF C[C@]12[C@H]3C[C@H](C[C@H]31)[C@@]2(C)CO 238761234 ZWUWJJHLJNLVDD-ZOZBQHSOSA-N 152.237 1.661 0 1 ADAF CC=Cc1nccnc1C 2356335403 ZCGRXTTWRNXLQZ-UHFFFAOYSA-N 134.182 1.818 0 1 ADAF c1ccc(-c2ccnc3nnnn23)cc1 32233751 GRSCUQLRICXILN-UHFFFAOYSA-N 197.201 1.186 0 1 ADAF N[C@@H]1[C@H]2CC[C@@H]1c1cccc(O)c12 40685491 YDBIMCUNUPTQML-FYBVGQRMSA-N 175.231 1.694 0 1 ADAF Cc1ccc([C@H](N)N=O)s1 958035133 WYHGKEDLOCPZSO-ZCFIWIBFSA-N 156.210 1.780 0 1 ADAF Fc1ccc2c3c1CCN3CCNC2 1911580467 OAWPQISEPYCCKX-UHFFFAOYSA-N 192.237 1.291 0 1 ADAF C[C@H]1C(=O)O[C@H]2C[C@H]1CC[C@@]2(C)O 2356340377 NIVFCUNTHUULDF-BDNRQGISSA-N 184.235 1.099 0 1 ADAF CC[C@](C)(O)c1ccc(C)c(=O)o1 2356821351 FZRIAELUSZPPOS-JTQLQIEISA-N 182.219 1.566 0 1 ADAF CC1=CC[C@H]2[C@@H]3CO[C@H](O3)[C@@H](O)[C@@H]2C1 102554310 AQJAZPKZXVUTOM-SAVGLBRCSA-N 196.246 1.075 0 1 ADAF CN1C=CN(CCF)/C1=C\N=O 148122259 DSZQUSGKWFWZMC-SREVYHEPSA-N 171.175 1.240 0 1 ADAF C=Cn1onc2nccc1-2 2356422734 UMAMLYFCBDQDHS-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF O=C(O)/C=C(Cl)\C=C(\F)C(=O)O 85591881 JPKUBNZBYDXTAQ-DXLKSGPOSA-N 194.545 1.132 0 1 ADAF in-vitro CCO[C@H]1CC=C2CCN(C)[C@H]2C1 299835544 XDZKCTHAYIGTLM-QWRGUYRKSA-N 181.279 1.816 0 1 ADAF C(=C1CCC1)c1nc2ncc[nH]c-2n1 587965270 QTXZSNNMWNEVOL-UHFFFAOYSA-N 186.218 1.872 0 1 ADAF CC[C@@H](CC(C)(C)O)C(C)(C)O 2356330752 UZBOVVCKYSVTPL-QMMMGPOBSA-N 174.284 1.945 0 1 ADAF CSCCCCC(=S)NO 62238419 UDHXDZYDFAVOEH-UHFFFAOYSA-N 179.310 1.826 0 1 ADAF in-vitro N[C@@H](N=O)c1cc(F)c(F)c(F)c1 957639338 SWZODDJYQFFNGK-ZETCQYMHSA-N 190.124 1.828 0 1 ADAF CCCn1oc(C)cc1=O 103289910 VRKJVSQEBMPXFO-UHFFFAOYSA-N 141.170 1.160 0 1 ADAF CSCS(=O)(=O)CSC 13378344 UJXNYBIMCSASPJ-UHFFFAOYSA-N 186.323 1.042 0 1 ADAF COC1=CC[C@@H](C(=O)O)C=C1 26247074 HBLDEUIMRBEUHY-LURJTMIESA-N 154.165 1.177 0 1 ADAF CC[C@H]1O[C@@]2(C)C=CC[C@@H]1O2 85756444 OTGRTVQRUOULGI-HRDYMLBCSA-N 154.209 1.857 0 1 ADAF CCO[P@](C)(=O)c1ccncc1 1911575115 PYNNRRONCZAGJM-LBPRGKRZSA-N 185.163 1.651 0 1 ADAF C[C@H]1C[C@]2(CCN(C)C2)C[C@@H](C)N1C 2356705234 BQBKRHCBVCPDMU-GDNZZTSVSA-N 196.338 1.811 0 1 ADAF CCC1=NN=C2CCCC(NO)=C12 104026658 RXWWAJACHLUULP-UHFFFAOYSA-N 179.223 1.624 0 3 ADAF N[C@]12CC[C@@H](C1)c1ccc(O)cc1C2 100681612 RTKPAXHDMPUXBZ-QPUJVOFHSA-N 189.258 1.913 0 1 ADAF NC(=O)c1coc(-c2cccs2)n1 82086326 ALFXMDBMAFIQBV-UHFFFAOYSA-N 194.215 1.502 0 1 ADAF c1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 100041454 COMHUAMOJSTCMM-IUCAKERBSA-N 159.232 1.861 0 1 ADAF CCC=C1C=C(CCCO)C(=O)O1 2356616588 YNRNIKRFIIHGPK-UHFFFAOYSA-N 182.219 1.536 0 1 ADAF CSCCC(NC=N)=C(O)O 100389334 VIRUADXDIVIRPQ-UHFFFAOYSA-N 176.241 1.221 0 1 ADAF endogenous,in-vitro COCCC[C@@H]1C(=O)O[C@@H]2CCC[C@H]12 299807596 JFXYXYOSRNYUFD-KXUCPTDWSA-N 198.262 1.755 0 1 ADAF N=Cc1cc2nocc2[nH]1 2356697158 LRSLTAFJVKWDLG-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC[C@H](C)Cn1c(C=O)ccc1CO 2356819214 FAHLCFGVIKKHSC-VIFPVBQESA-N 195.262 1.839 0 1 ADAF CCC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C 238747447 NUFSBXOAMBFLRJ-MYJAWHEDSA-N 197.278 1.565 0 1 ADAF CCCCC=CC1=C[C@@H](CO)OC1=O 2356421315 FZRRPTRTJRUVKH-JTQLQIEISA-N 196.246 1.577 0 1 ADAF C=CC(C)=CC[C@H](O)C(C)(C)O 2356585783 BTHAWHOTHGQIKC-VIFPVBQESA-N 170.252 1.641 0 1 ADAF CSc1nn(C)cc2ncnc1-2 1652367 YSJMHNKVUFPWIV-UHFFFAOYSA-N 180.236 1.037 0 1 ADAF CCC[C@H]1OC(=O)C(OC)=C1C 14696282 PLCKBLTYIOOJOM-SSDOTTSWSA-N 170.208 1.632 0 1 ADAF COc1cccc2c1[C@H]1C[C@@H](N)[C@@H]2C1 26294157 RVEWUKRGIUXYFV-SZEHBUNVSA-N 189.258 1.997 0 1 ADAF C[C@@H]1C(=O)O[C@@H]2C[C@H](C)CC[C@H]12 34276226 FGDINYRLQOKVQS-BZNPZCIMSA-N 168.236 1.984 0 1 ADAF in-man O=C1CN(c2ccccc2)N=N1 143201940 AITONNZGADUAJV-UHFFFAOYSA-N 161.164 1.400 0 1 ADAF CC(=O)Nc1sccc1[C@H](N)N=O 958016718 WICHVQSIMAUJCB-ZCFIWIBFSA-N 199.235 1.430 0 1 ADAF C[C@@H]1CC(=O)[C@H]2C(=O)[C@@H](C)N=C2C1 221606902 WISNEPOIHFFKAI-MYINAIGISA-N 179.219 1.014 0 1 ADAF Cc1ccc([C@@H](N)N=O)cc1 957756752 MTMBQBNSETZQKN-QMMMGPOBSA-N 150.181 1.719 0 1 ADAF N[C@@H](N=O)[C@@H](Cc1ccccc1)N=O 957756900 ZPJDNIXSAWLWMQ-BDAKNGLRSA-N 193.206 1.415 0 1 ADAF N=Cc1ncc2c[nH]oc1-2 2356283789 BFLZKHOTSGBBOU-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC1=C[C@@H](O)[C@](O)(C(C)C)C=C1 2356288203 YFLPQUZICZNROE-NXEZZACHSA-N 168.236 1.251 0 1 ADAF C[C@@H]1N=Nc2ncccc2N1 26502783 PSPHWWADAZCPDP-YFKPBYRVSA-N 148.169 1.937 0 1 ADAF NCc1cn(O)nc1-c1ccccc1 95594197 FLLXXCAWNYHLLR-UHFFFAOYSA-N 189.218 1.246 0 1 ADAF N[C@@H](N=O)c1ccc2c(c1)CCO2 957756667 HAQGTTKOASELBL-VIFPVBQESA-N 178.191 1.345 0 1 ADAF C=Cc1nnc2o[nH]cc1-2 2356363246 LHHCUFWOILINLS-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CC(=O)O[C@@H]1C[C@H]2C[C@H](C1)N(C)C2 101279013 FSBJEHDHWKZHJV-OPRDCNLKSA-N 183.251 1.032 0 1 ADAF COc1nc(C)cnc1C(C)(C)O 26675368 MRDGJHMYRMEXOG-UHFFFAOYSA-N 182.223 1.021 0 1 ADAF N=C1SC[C@@H]2CCCCN12 28368090 SNACQVKQOYWYPP-LURJTMIESA-N 156.254 1.522 0 1 ADAF CN1CCN=C1/C=C/c1cccnc1 13491691 NZLRIWYSJLCXEW-SNAWJCMRSA-N 187.246 1.439 0 1 ADAF CC[C@H](C)C(NC(C)=O)=C(O)O 69488603 MSSXZPZGNWDYSW-YFKPBYRVSA-N 173.212 1.454 0 1 ADAF endogenous,in-vitro Cc1ccnc([C@H]2CCCN(C)C2)n1 72187713 RTHPCNNQGGFVGZ-JTQLQIEISA-N 191.278 1.594 0 1 ADAF N=Cc1[nH]oc2ccnc1-2 2356283986 JLPVPVMXMFQSBV-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 27551165 ZWWUTJVKHKIVRC-LDYMZIIASA-N 191.278 1.219 0 1 ADAF C1=C(c2ccnnc2)C[C@@H]2CC[C@@H]1N2 101236545 ADEKQOUMJLHXMB-QWRGUYRKSA-N 187.246 1.384 0 1 ADAF C1C[C@@H]2[C@H]1[C@@H]1CC[C@@H]2[C@@H]2CNC[C@H]12 169328045 DAVOOJTXJBDGEX-ROUNHJLISA-N 177.291 1.888 0 1 ADAF Cn1ccc2c([C@@H](N)N=O)cccc21 957968181 UIAHTEIZTXRQHU-JTQLQIEISA-N 189.218 1.902 0 1 ADAF c1ccc(-c2cnc3nccnn23)cc1 72113219 SKQCVELLWZOJOG-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF C[C@@H](c1ccccc1)[C@@H](N)N=O 957756851 VDSDDJQSRSDDFJ-CBAPKCEASA-N 164.208 1.841 0 1 ADAF CCCC=CC[C@@H](N)CC(=O)O 2356582311 FBJHAMGGVKCNEB-MRVPVSSYSA-N 171.240 1.535 0 1 ADAF CCCCC[C@H]1COCC(=O)O1 95626046 XTANXEGVDAOPFW-QMMMGPOBSA-N 172.224 1.509 0 1 ADAF in-man N[C@@H]1C[C@@H]2C[C@@H]1c1c(O)cccc12 101208655 KUBARCJNXNYAPD-CNUIFLNQSA-N 175.231 1.694 0 1 ADAF N[C@H](N=O)c1ccccc1[C@H](N)N=O 957756639 FGIVJADZZKFWQZ-HTQZYQBOSA-N 194.194 1.134 0 1 ADAF Cc1cccc([C@@H](N)N=O)c1 957756798 QETPZNNPCZZMEJ-QMMMGPOBSA-N 150.181 1.719 0 1 ADAF NC(=O)c1ccccc1-c1ncc[nH]1 63539793 ZWCBZONYJSNCKK-UHFFFAOYSA-N 187.202 1.176 0 1 ADAF CC(C)[C@@H]1NC(=O)N2C(=O)CCC[C@H]12 2356719909 LGBLJRRKJGMNEN-APPZFPTMSA-N 196.250 1.115 0 1 ADAF c1cnc([C@H]2CN3CCC[C@@H]2C3)cn1 26828201 WZBDXADSBWFSNX-ZJUUUORDSA-N 189.262 1.286 0 1 ADAF Oc1cccc2c1[C@@H]1CNC[C@H]2C1 28528463 ANRLNJBNAWGUKQ-SFYZADRCSA-N 175.231 1.566 0 1 ADAF C[C@H]1C=C(O)CC1 116796992 FRDPVMYBYHTZNL-RXMQYKEDSA-N 98.145 1.858 0 1 ADAF in-vitro S=CNCc1cccnc1 147550509 HIZAQBZIUYYGKR-UHFFFAOYSA-N 152.222 1.128 0 1 ADAF in-vitro CC(C)[C@@]1(C)[C@H](C)[C@@](C)(O)C[C@H]1O 2356780176 NXNYUFOWZRFZQV-ZNSHCXBVSA-N 186.295 1.800 0 1 ADAF C1=Cc2ccc3c(c2=C1)=CC=C3 64622637 KNNXFYIMEYKHBZ-UHFFFAOYSA-N 152.196 1.301 0 1 ADAF in-vitro C[C@@H]1CC(=O)[C@@H]2C(=O)[C@H](C)N=C2C1 169329835 WISNEPOIHFFKAI-ATVXKPNKSA-N 179.219 1.014 0 1 ADAF N=Cc1nc2[nH]ccc2o1 2356739663 RGRZQPJTCHYVBY-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC(C)(O)CC(=O)c1ccoc1 2356752761 OUHGBYXZEKXBRV-UHFFFAOYSA-N 168.192 1.623 0 1 ADAF O=C1CC[C@H]2[C@@H]3C=C[C@H](C3)[C@H]12 105131937 NDZKBCKGQBZZFM-ODXREFDESA-N 148.205 1.788 0 1 ADAF CCOC(=O)C(C)=COC(C)=O 2356318120 SIYPMYJZYAOWRF-UHFFFAOYSA-N 172.180 1.016 0 1 ADAF CC(=CC(=O)O)c1ccc(C)c(=O)o1 2356740488 MQNNRPUVAMHCCO-UHFFFAOYSA-N 194.186 1.436 0 1 ADAF CC(=O)O[C@H]1C[C@@H](C)O[C@H](C)O1 13783167 PHMNXPYGVPEQSJ-MHSYXAOVSA-N 174.196 1.047 0 1 ADAF Cc1cccc(N2O[C@@H]3C=C[C@H]2C3)n1 136608283 IOAHNRANARYQAB-VHSXEESVSA-N 188.230 1.839 0 1 ADAF Cc1cccc2c(CCN)c(O)[nH]c12 957950223 BOTXFWPNUYRMTC-UHFFFAOYSA-N 190.246 1.683 0 1 ADAF CCCC[C@@H](O)/C=C/C=C/C(=O)O 473123438 LQLIXKNTFAWRFM-CXJQTXMHSA-N 184.235 1.735 0 1 ADAF Cn1ncc2ccc(Cl)cc2c1=O 587653205 RPOPQCZZRNVHTC-UHFFFAOYSA-N 194.621 1.587 0 1 ADAF C[C@@H]1[C@H]2S[C@H]([C@@H]1C)[S@]2=O 2356444868 MDLUYFYDCNUJHX-QYCXHLODSA-N 162.279 1.420 0 1 ADAF CC=CC=C1C=C[C@H]2NCCC[C@@]12O 2356785512 AHOGYJASUMLRRS-VXGBXAGGSA-N 191.274 1.542 0 1 ADAF Cc1nc2cccc[n+]2c(C)c1O 13981523 KDTJYDLSCGZZLD-UHFFFAOYSA-O 175.211 1.143 0 1 ADAF Oc1cccc2c1[C@H]1CNC[C@@H]2C1 28528462 ANRLNJBNAWGUKQ-JGVFFNPUSA-N 175.231 1.566 0 1 ADAF c1ccc2c(c1)[C@@H]1CN[C@@H]2C1 100692801 ACLBUJFZNPDIQN-OIBJUYFYSA-N 145.205 1.818 0 1 ADAF C[C@H]1C(C(=O)O)=C[C@H](O)CC1(C)C 2356378447 KPVFSIYUPVBNMT-BQBZGAKWSA-N 184.235 1.424 0 1 ADAF CC(=C[C@H]1[C@H](C(=O)O)C1(C)C)C(=O)O 2356699586 XXTFGUFRXPWYDA-NKWVEPMBSA-N 198.218 1.374 0 1 ADAF NC(=O)C=Cc1c[nH]c2ccccc12 2356730447 ICPFDJZSCBDFMQ-UHFFFAOYSA-N 186.214 1.666 0 1 ADAF O=NCc1ccc(C(=O)O)cc1 200731685 XMNKKMXRHVSHSE-UHFFFAOYSA-N 165.148 1.651 0 1 ADAF C[C@@H]1C=C=C[CH-]1 1144940054 ZYCHEQXDGNSCJO-LURJTMIESA-N 79.122 1.552 0 1 ADAF C[C@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O 15119517 DXAQHKPBQZSMSM-KZVJFYERSA-N 140.226 1.803 0 1 ADAF endogenous,in-man CC(C)NP(=O)(O)NC(C)C 58639146 CAMCMEOOLQEXTO-UHFFFAOYSA-N 180.188 1.083 0 1 ADAF in-vitro C[C@H](CCOc1cccnc1)N(C)C 95595058 CJOVRHGBQYDTNU-SNVBAGLBSA-N 194.278 1.801 0 1 ADAF CC1(C)[C@H](C(N)=O)C1(Cl)Cl 103197120 RRHFFAFONLMRAD-VKHMYHEASA-N 182.050 1.302 0 1 ADAF C[C@H]1CCN2CC=C[C@H]12 207034013 CSKRFYUNLAVIQP-JGVFFNPUSA-N 123.199 1.267 0 1 ADAF COC(=O)[C@@]12C[C@@H]([C@@H]3C[C@@H]31)[C@H]1C[C@@H]12 254201083 TVNFRIGVJGPMLA-RGJNTOLQSA-N 178.231 1.452 0 1 ADAF Nc1ccc2c(c1)CN1CCC=C1N2 957743187 AWUAMXOPSVPJCH-UHFFFAOYSA-N 187.246 1.741 0 1 ADAF CC(C)[C@@H]1Cc2n[nH]c(O)c2[C@H](C)O1 169305426 MKOVSKDAVDBPRO-XPUUQOCRSA-N 196.250 1.774 0 3 ADAF O=C1[C@@H]2CC[C@@H](C2)[C@@H]2CCCCN12 13813560 OYRZEPIOIUDCDU-AEJSXWLSSA-N 179.263 1.797 0 1 ADAF C1=C(c2cnccn2)[C@@H]2CC[C@@H](C1)N2 100814435 NJMBRPAGZQLUMU-SCZZXKLOSA-N 187.246 1.384 0 1 ADAF CC12[C@@H]3CC(C[C@H]31)[C@]2(C)C(=O)O 104365257 QHDPITNBVDSMQH-MIEKXAOCSA-N 166.220 1.753 0 1 ADAF in-man COC1(OC)CC(=O)c2cnccc21 238773613 XPGOLYMWBLVHMT-UHFFFAOYSA-N 193.202 1.114 0 1 ADAF CCCCC=CC1=C[C@H](CO)OC1=O 2356421316 FZRRPTRTJRUVKH-SNVBAGLBSA-N 196.246 1.577 0 1 ADAF C[C@H]1C[C@H]2C(=N)NC(=N)N[C@H]2C[C@H]1C 26499514 KQNSOABYMIHDJR-OSMVPFSASA-N 194.282 1.142 0 1 ADAF c1ccc2c(c1)C[C@H]1[C@@H]2CC2=NCCN21 169333798 PJJWETOUTBJQJZ-NEPJUHHUSA-N 198.269 1.813 0 1 ADAF CCCC/C=C/C(=C=O)NCC(=O)O 1561528185 JSUNNDVVSUXTBX-AATRIKPKSA-N 197.234 1.123 0 1 ADAF CCOC(=O)[C@@H]1CC[C@@H]2CCCN21 2356669463 COAGHIPHGZGZTL-IUCAKERBSA-N 183.251 1.176 0 1 ADAF CC(C)[C@]12C=C[C@](C)(O)[C@H]1C2 14766721 MSEVJTQZWWZGMP-KXUCPTDWSA-N 152.237 1.970 0 1 ADAF endogenous,in-man CCCCNc1ccon1 96932776 BTZNMWNOCWBIIQ-UHFFFAOYSA-N 140.186 1.887 0 1 ADAF Cc1cc(/C=C2\CN3CC[C@H]2C3)on1 13802458 LNIKTCCVSHMIFS-UMYFRRCYSA-N 190.246 1.702 0 1 ADAF C[C@@H]1OC[C@]2(CCN(C)C2)S1 27900750 LNYQVLRCYAJKCE-HTQZYQBOSA-N 173.281 1.170 0 1 ADAF COc1ccc2c(c1C)C[C@@H](N)C2 29408733 SSAIRZJWCPUDBY-VIFPVBQESA-N 177.247 1.430 0 1 ADAF NC[C@H](O)/C1=C\CCCCCC1 169301368 KWBPAVXOXCJZKV-MBACFSSFSA-N 169.268 1.587 0 1 ADAF C=Cc1ncc2n[nH]oc1-2 2356424243 RRVGTRHRTZVCFK-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CN1[C@H]2CC[C@@H]1c1c(occc1=O)C2 238784127 WSPLLJZHNDRXGZ-JGVFFNPUSA-N 191.230 1.331 0 1 ADAF CCC[C@H](O)CCC=CC(=O)O 2356327456 ANOHTLNVRMZIMW-QMMMGPOBSA-N 172.224 1.568 0 1 ADAF Cc1c(O)cc(C[C@@H](C)O)cc1O 2356328708 ZGYPPHPEZKVWET-ZCFIWIBFSA-N 182.219 1.330 0 1 ADAF Oc1cccc2c1C[C@@H]1CNC[C@@H]2C1 101025134 WHWGPUNVTOQEIM-BDAKNGLRSA-N 189.258 1.641 0 1 ADAF CCO[P@@](C)(=O)c1ccncc1 1911575114 PYNNRRONCZAGJM-GFCCVEGCSA-N 185.163 1.651 0 1 ADAF c1cn2c(-c3ccoc3)cncc2n1 61905794 RIYHYTZXTKAQFE-UHFFFAOYSA-N 185.186 1.989 0 3 ADAF C1C[C@H]2CCCN3COC[C@@H](C1)[C@@H]23 14616506 UMXDWOAONBMYJH-HBNTYKKESA-N 181.279 1.855 0 1 ADAF c1cc2c3c(c1)CNCCN3CCC2 145919166 BBFXEOWPELWKIY-UHFFFAOYSA-N 188.274 1.542 0 1 ADAF N=Cc1[nH]cc2ocnc12 2356283570 SWYGAIGCZSQVAK-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC1=CC(=O)N2CCC[C@@H]2OCC1 2356720911 NLLHDNJQCBLYET-JTQLQIEISA-N 181.235 1.302 0 1 ADAF CCN1C[C@H]2[C@@H]3CC[C@@](C)(O3)[C@@H]2C1 13154314 KKVYBXVQERIFHZ-CHWFTXMASA-N 181.279 1.506 0 1 ADAF CCOP(=O)(OCC)[C@H]1CN1 31719482 KHKCENZKQRKPOE-LURJTMIESA-N 179.156 1.182 0 1 ADAF Cc1noc([C@@H]2CCCCN(C)C2)n1 26648983 GOMQSVGXJOMOBS-SECBINFHSA-N 195.266 1.577 0 1 ADAF C[C@H]1CO[C@@]2(C)CC[C@@H]1[C@@H]2CO 33831707 FGKHFTMVWRRKQK-XKNYDFJKSA-N 170.252 1.430 0 1 ADAF biogenic,in-vitro C[C@@H]1CC(=O)[C@H]2O[C@@]1(C)OC2(C)C 101257111 DQGCUKNOOFZNBM-YNEQXMIYSA-N 184.235 1.506 0 1 ADAF Cc1nsc(-c2ccncc2)n1 103192181 MLRNIXKWTAAFJT-UHFFFAOYSA-N 177.232 1.909 0 1 ADAF C1=C[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2[C@H]2CNC[C@@H]12 169330149 AEBHPPWUGKUJQL-LIPDQUKKSA-N 173.259 1.440 0 1 ADAF CN[C@H]1CCc2c(ccc(C)c2O)C1 27860314 KNTJEXKRCOBZSG-JTQLQIEISA-N 191.274 1.777 0 1 ADAF CN1C[C@H]2C[C@]2(c2ccccc2)C1 102073421 BRRQVOUOKJMALO-VXGBXAGGSA-N 173.259 1.890 0 1 ADAF N[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 12896063 CRGOACNDJXEJHP-ZOZBQHSOSA-N 151.253 1.770 0 1 ADAF O=Cc1cccc([C@@H]2CCO2)c1 84845381 JMFMESXKXBMOLA-JTQLQIEISA-N 162.188 1.961 0 1 ADAF C(=C1CCC1)c1nc2cnncc2[nH]1 587965465 TZHMKDKNYYZHNH-UHFFFAOYSA-N 186.218 1.920 0 1 ADAF CCC(C(=O)OC)=C(C)C(=O)OC 2356530039 ALSBSLYSTXSJQN-UHFFFAOYSA-N 186.207 1.059 0 1 ADAF C1=C(c2cncnc2)C[C@@H]2CC[C@H]1N2 13519431 YRPAYKLGUKJCAP-MNOVXSKESA-N 187.246 1.384 0 1 ADAF CCc1oc(=O)c(C)c(O)c1C 15205004 ATLVVGJKPIISGK-UHFFFAOYSA-N 168.192 1.525 0 1 ADAF COc1ccc2c(c1)[C@@H]1C[C@H]2C[C@@H]1N 27551772 SUCPLAMTSMCDHI-QILRFPOHSA-N 189.258 1.997 0 1 ADAF CC[C@H]1OC(=O)[C@H](C)C[C@H]1C 196656296 TUTVYKJWIWCAEN-BWZBUEFSSA-N 156.225 1.984 0 1 ADAF Cc1cccc(C[C@@H](N)N=O)c1 957756790 PVJVSFGUPKXDBE-VIFPVBQESA-N 164.208 1.589 0 1 ADAF CCCC/C=C/CC(=O)NCC(=O)O 1561528265 ZKBXYYNCFKRKEJ-AATRIKPKSA-N 199.250 1.324 0 1 ADAF CC[C@@H]1Cc2[nH][nH]c(=O)c2[C@@H](CC)O1 199212679 QBGBKKNKDMNHKQ-HTRCEHHLSA-N 196.250 1.505 0 3 ADAF CCC[C@]1(O)OC(=O)C(C)=C1C 218323411 OEYMAAFDQHYJEF-VIFPVBQESA-N 170.208 1.368 0 1 ADAF CC[C@@H](C)C=CC(=O)OC 2356613311 GUADBGOTWRWTRH-SSDOTTSWSA-N 142.198 1.762 0 1 ADAF CC(C)OCN1C=CN(C)/C1=C/N=O 135876046 XONOKWHTYHOQMP-TWGQIWQCSA-N 197.238 1.653 0 1 ADAF NC(=O)/C=C/c1ccc(F)c(O)c1 1857539973 UDKFUTWWNGZVLC-DUXPYHPUSA-N 181.166 1.030 0 1 ADAF CCC12C[C@@H]3C[C@H](C1)CC(NN)(C3)O2 40828004 CFNGLQQSRXFCTQ-IXBNRNDTSA-N 196.294 1.535 0 1 ADAF C1=C[C@@H]2C3C4[C@@H]5C=C[C@H]4C4(CNCC524)[C@@H]13 195393853 TZIOFWBGOYMEIA-SCTILFKYSA-N 197.281 1.440 0 1 ADAF CCC[C@@H]1C=C(C=CCO)C(=O)O1 2356621973 WWJYPRXNKYXREE-SECBINFHSA-N 182.219 1.187 0 1 ADAF CC(=O)N/C=C/c1ccoc1 28705432 SATQZLSKSUIAJS-DUXPYHPUSA-N 151.165 1.386 0 1 ADAF CC1=CC[C@@H](C(C)(C)O)C[C@H]1OC=O 29042705 VMMLHOOTMCJRIT-NXEZZACHSA-N 198.262 1.655 0 1 ADAF COCC=C(C)COC(C)=O 2356686181 WCFJRBOLZVOWJK-UHFFFAOYSA-N 158.197 1.142 0 1 ADAF NC[C@@]1(O)CC[C@@H]2CCCC[C@H]2C1 36089126 MAFDQVWQNYKOJS-GARJFASQSA-N 183.295 1.667 0 1 ADAF COC(=O)[C@@]12C[C@@H]([C@@H]3C[C@@H]31)[C@H]1C[C@H]12 254201084 TVNFRIGVJGPMLA-UOWHNLHZSA-N 178.231 1.452 0 1 ADAF NC[C@@H]1C[C@@]1(F)c1cccc(F)c1 1857559457 NHHRNDSKHWXRLY-WCBMZHEXSA-N 183.201 1.969 0 1 ADAF Fc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 101057986 HXLVTGLHDULKSB-YUMQZZPRSA-N 177.222 2.000 0 1 ADAF CCOC(=O)C(F)(F)C[C@H](O)CC 71789456 FHSTWBGKGXZUCP-ZCFIWIBFSA-N 196.193 1.346 0 1 ADAF c1cc2c(cn1)[C@H]1CC[C@H](CC2)N1 100692884 TXCZFZKWSPPSHR-GXSJLCMTSA-N 174.247 1.821 0 1 ADAF Cc1cc2c(c(C(N)=O)c1)O[C@H](C)C2 169348783 WXGKHDYMZGKMCR-SSDOTTSWSA-N 191.230 1.417 0 1 ADAF N[C@H](N=O)c1ccc(F)cc1F 957641845 PZPJYWJJSHFKEQ-SSDOTTSWSA-N 172.134 1.689 0 1 ADAF OCCC[C@@H](F)C(F)F 1857553042 MRXPTYWLYRQWPK-SCSAIBSYSA-N 142.120 1.362 0 1 ADAF C=CC=C[C@@H]1OC(=O)[C@@H](CCC)[C@H]1O 2356788793 CLZDSPMLLVOAQE-LPEHRKFASA-N 196.246 1.431 0 1 ADAF CC(=O)OCC=Cc1ccccc1O 2356382075 LVVKBEYERXTDCU-UHFFFAOYSA-N 192.214 1.969 0 1 ADAF CC(=CCC[C@@H](C)CC(=O)O)CO 2356408436 FXJVPEWBULIKRY-MRVPVSSYSA-N 186.251 1.816 0 1 ADAF COc1cncc([C@@H]2CCCN2C)c1 13444079 UVQCAYYACHJVKG-NSHDSACASA-N 192.262 1.857 0 1 ADAF CC1O[C@@H](C)[C@@H](C)O1 14822471 HLEXJAVJCZLRTH-XEAPYIEGSA-N 116.160 1.156 0 1 ADAF endogenous,in-man C[C@H]1OC(c2ccc(CO)o2)O[C@@H]1C 2356729005 ZSYMPRISGPGKDJ-RNFRBKRXSA-N 198.218 1.594 0 1 ADAF C1=C[C@H]2C3C4[C@@H]5C=C[C@H]4C24CNCC54[C@@H]13 101414961 TZIOFWBGOYMEIA-ITDXRJIUSA-N 197.281 1.440 0 1 ADAF O=Nn1cc2cc[nH]c2c1 2356405832 GBUAUUREELRIBZ-UHFFFAOYSA-N 135.126 1.499 0 1 ADAF CC=CC=C[C@H](O)[C@H]1CCC(=O)O1 2356467505 TUUOKFDGTUYGAJ-DTWKUNHWSA-N 182.219 1.185 0 1 ADAF CC1(C)OC[C@@]2(CN3CCC2CC3)O1 13454522 SKIHOOFFVUKSNN-LLVKDONJSA-N 197.278 1.234 0 1 ADAF CN[C@@]1(C)[C@H](C(C)C)CC[C@]1(C)O 99709 WFYLMIPDAJFKSH-DCAQKATOSA-N 185.311 1.782 0 1 ADAF C[C@@H](N)C12CC3C[C@@H](C1)C(O)[C@H](C3)C2 29571258 IKZHOAXNYUBUDD-UCVALOLUSA-N 195.306 1.521 0 1 ADAF Cc1cccc(N2O[C@H]3C=C[C@H]2C3)n1 102898142 IOAHNRANARYQAB-UWVGGRQHSA-N 188.230 1.839 0 1 ADAF C1=C(c2ccccn2)[C@@H]2CC[C@@H]1N2 102930822 MXYVOXCKYBQWHZ-KWQFWETISA-N 172.231 1.599 0 1 ADAF CCOC(=O)[C@@]12[C@H]3C(=O)C[C@H]1CC[C@H]32 102937884 AUDPPLJGEFKHCK-XGEHYKCOSA-N 194.230 1.165 0 1 ADAF CC(C)[C@H](N)c1nc2cnncc2[nH]1 587258803 LFMACEIPIOAQPR-QMMMGPOBSA-N 191.238 1.009 0 1 ADAF N[C@H](Cc1ccc(Cl)cc1)N=O 957605624 LIXPVTUSKPSRRJ-QMMMGPOBSA-N 184.626 1.934 0 1 ADAF CCCCC(=O)[C@@]12C[C@H]1COC2=O 2356629136 RKQCUDCWCLWSDV-OIBJUYFYSA-N 182.219 1.309 0 1 ADAF N[C@@H](N=O)c1ccc(O)cc1 957756636 FEAVROYTDZWFTH-ZETCQYMHSA-N 152.153 1.116 0 1 ADAF CCCn1cnc2ncnn2c1=S 26819984 RSGWAKMOEYMDQA-UHFFFAOYSA-N 195.251 1.065 0 1 ADAF C/C=C/[C@H](OC(C)=O)[C@@H]1CCC(=O)O1 96328379 CZPOEHZDDLQDLE-FBFNWGNUSA-N 198.218 1.200 0 1 ADAF C[C@@H]1[C@@H](O)C[C@@H]2CCOC[C@@H]21 238774379 UBFMJSQYGGXUBD-MAUMQABQSA-N 156.225 1.040 0 1 ADAF CC(C)CC=CC=CC(N)=O 2356466372 CMXDNZFOOPLNCF-UHFFFAOYSA-N 153.225 1.630 0 1 ADAF c1cc[n+]2ccsc2c1 1648605 HOSCTRRONGQPHD-UHFFFAOYSA-N 136.199 1.487 0 1 ADAF C=Cc1onc2cn[nH]c12 2356399717 FGBDUTJTVNEWRQ-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF C[C@]12CCC(=O)O[C@H]1CCCCO2 5822632 LTPSISACYVXGGL-WPRPVWTQSA-N 184.235 1.651 0 1 ADAF Cc1cc(N2C[C@@H]3C[C@@H]2CN3)sn1 101138017 QEPHWJVYVCFEQP-JGVFFNPUSA-N 195.291 1.002 0 1 ADAF CC(C)C[C@@H](N)N=O 957756907 ZRYOGSSPLLUFSJ-YFKPBYRVSA-N 116.164 1.084 0 1 ADAF CC[C@H]1CN2CCC1CC2 1614430 FLUIXHDAPSRKHQ-QMMMGPOBSA-N 139.242 1.738 0 1 ADAF CN1CCC[C@@]12CCc1ccncc12 13491037 SMDHPOLPEFJKFZ-LBPRGKRZSA-N 188.274 1.949 0 1 ADAF C[C@]12CCCC[C@]1(Cl)[N+]([O-])=[N+]2[O-] 25983894 OUNAPVVWLVCGJP-BQBZGAKWSA-N 190.630 1.741 0 1 ADAF CCC(=O)O[C@H]1C[C@H]2CCC[C@H]1N2C 261171381 TUIVYXUOOMYSLZ-BBBLOLIVSA-N 197.278 1.565 0 1 ADAF CC(=CC=CC[C@@H](C)C(=O)O)C(=O)O 2356411783 ZBXYMKUZCWCGPC-MRVPVSSYSA-N 198.218 1.684 0 1 ADAF CC=C(C)C=C(C)CO 2356658633 YZDKYYZSTTWZDN-UHFFFAOYSA-N 126.199 1.891 0 1 ADAF C[C@H](CC=CC(C)(C)O)CCO 2356741836 VXRCLLPWPPTREM-SECBINFHSA-N 172.268 1.722 0 1 ADAF CC1=CC[C@@H](C(=O)O)C=C1 26261242 YCYCQJSSLLADJN-ZETCQYMHSA-N 138.166 1.593 0 1 ADAF CC/C=C\C=C\C(=O)O 85637674 GYTGOLDQGRPDNF-DNVGVPOPSA-N 126.155 1.593 0 1 ADAF C[C@@H](N=O)[C@H](NO)c1cccs1 169689978 GXTGZEDLHDXXJT-VDTYLAMSSA-N 186.236 1.923 0 1 ADAF N=C(N)N1CC23CCCC2(CCC3)C1 299831393 PMTFTZAXYVPHAS-UHFFFAOYSA-N 193.294 1.536 0 1 ADAF C[C@H](O)C[C@]1(C)CC=CC(=O)O1 2356520426 MPNRRWXMYCTIKL-CBAPKCEASA-N 170.208 1.019 0 1 ADAF CC=CCC[C@@H]1C[C@H](C(=O)O)C(=O)O1 2356491496 KHWZQNGOXILAEN-HTQZYQBOSA-N 198.218 1.359 0 1 ADAF CCC[C@H]1COC(=O)CCN1CCC 96085989 RAKAYJBOINMECV-JTQLQIEISA-N 199.294 1.814 0 1 ADAF in-vitro CN1[C@@H]2CC[C@@H]1[C@H](c1ccnnc1)C2 101163733 CZOBPXOJOUBLHR-OUAUKWLOSA-N 189.262 1.427 0 1 ADAF CCN[C@]12CC[C@@H](C1)C(C)(C)C2=O 102976909 OAJYRMXVFZZNSK-GZMMTYOYSA-N 181.279 1.744 0 1 ADAF CC1=[N+]([O-])[C@H]2CCCC[C@@H]2[N+]([O-])=C1C 169308458 GVQITOMIIWGZEP-UWVGGRQHSA-N 196.250 1.254 0 1 ADAF CC1=CC(N)=C2CCCCN(C)[C]2N1 2356861787 XKNYVTVOKJCWTR-UHFFFAOYSA-N 192.286 1.311 0 1 ADAF C1NCC23CC4CC12CC4C3 103281771 WXVQHJFWVBVRAC-UHFFFAOYSA-N 149.237 1.396 0 1 ADAF COc1cnc(-c2ccccn2)nc1 116193341 LUOJIXRPLZJLRD-UHFFFAOYSA-N 187.202 1.547 0 1 ADAF CC1=C[C@@H]2[C@@H](CC1)[C@@]2(C)CO 2356584932 XTKWHWITBUCBCZ-OPRDCNLKSA-N 152.237 1.971 0 1 ADAF Cc1nnc2sc(Cl)nn12 1644511 ZWYWAZVNJOFKJX-UHFFFAOYSA-N 174.616 1.148 0 1 ADAF Cc1cc2c(s1)[C@H](N)CC2=O 3592537 UNXFBRUXOQOGHF-ZCFIWIBFSA-N 167.233 1.643 0 1 ADAF CC[C@@H]1C(=O)OC[C@@H]1c1cncn1C 26282971 DIGNPNFFGGTFOC-YUMQZZPRSA-N 194.234 1.087 0 1 ADAF CN[C@H]1CCc2c(O)cc(O)cc2C1 29326359 BHCTTZLQEHPVBQ-QMMMGPOBSA-N 193.246 1.175 0 1 ADAF Cc1cccn(O)c1=S 39647139 YFGDWYKLGMSVNE-UHFFFAOYSA-N 141.195 1.763 0 1 ADAF in-vitro C[C@H](CCOc1nccn1C)N(C)C 95594541 VPQCJEWNIYWNLE-SECBINFHSA-N 197.282 1.139 0 1 ADAF in-vitro O=NC=C1C=CN(CC(=O)O)C=C1 136317915 LPYSGCQDPLPNOT-UHFFFAOYSA-N 180.163 1.064 0 1 ADAF c1cc(-c2cc[nH]n2)on1 2356616634 AGMLTAVIXXKXJL-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF COC(=N)CC/C=C/[S@@](C)=O 238775613 LHNVBEQNPMSLME-LKTLJHEMSA-N 175.253 1.282 0 1 ADAF N[C@@H](N=O)c1ccc(F)c(F)c1 957640377 FNBNWCZDCRQQCT-ZETCQYMHSA-N 172.134 1.689 0 1 ADAF CCCC=C=CCC(=O)NCC(=O)O 1561528181 JJIQYDHNEZLYDU-UHFFFAOYSA-N 197.234 1.089 0 1 ADAF CC(C)[C@]1(C)[C@H](O)C[C@@](C)(O)[C@@H]1C 2356780175 NXNYUFOWZRFZQV-ZDCRXTMVSA-N 186.295 1.800 0 1 ADAF CCc1noc(C2=CCCN(C)C2)n1 2413 ZTVNBXYXHVBIAA-UHFFFAOYSA-N 193.250 1.351 0 1 ADAF C[C@H](N)C12CC3C[C@@H](C1)C(O)[C@H](C3)C2 29571261 IKZHOAXNYUBUDD-RYYHKPELSA-N 195.306 1.521 0 1 ADAF O=[N+]([O-])OCCCc1ccccc1 40979446 BTBLKIOMRSGITN-UHFFFAOYSA-N 181.191 1.828 0 1 ADAF CO[C@H]1CC[C@@H]2C(=O)CCC[C@H]2O1 17176467 LDRNECIDYQWEOB-SZEHBUNVSA-N 184.235 1.507 0 1 ADAF COc1ccc([C@H](N)N=O)cc1OC 957756749 MOFMVHGGHFFMBS-SECBINFHSA-N 196.206 1.428 0 1 ADAF CN(C)[C@@H]1CCCc2onc(O)c21 13803364 DEDMHCXHXIABGO-ZCFIWIBFSA-N 182.223 1.319 0 1 ADAF CC(=O)c1cc(Cl)nn1C 103167347 DCVUDFVRRCRHDW-UHFFFAOYSA-N 158.588 1.276 0 1 ADAF CN1CCCC[C@H]1[C@@H]1C=[N+](C)CCC1 238757557 BIHTWWWJRAENIX-RYUDHWBXSA-N 195.330 1.594 0 1 ADAF CC=CC=C[C@@H](O)[C@H]1CCC(=O)O1 2356467507 TUUOKFDGTUYGAJ-RKDXNWHRSA-N 182.219 1.185 0 1 ADAF CC1=C(CCCC(=O)O)COC1=O 2356719197 QFWGZKOYLFAYDY-UHFFFAOYSA-N 184.191 1.115 0 1 ADAF CN1CCC2=C(N)C3=C(CCC3)N[C]21 2356868851 WFRQYLUBDACAMA-UHFFFAOYSA-N 190.270 1.065 0 1 ADAF Oc1ccc(O)c(-c2cnns2)c1 383934 ODTYTJZJKQJDIR-UHFFFAOYSA-N 194.215 1.616 0 1 ADAF N=Cc1cc2n[nH]oc-2c1 2356491576 LTDWVOIEGXZANN-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF Nc1[nH]c2ccccc2c2ncnc1-2 100655652 WUUCVVFSWNXYRD-UHFFFAOYSA-N 184.202 1.645 0 1 ADAF in-vivo CC1(C)[C@H]2CC[C@]1(C)[C@@](O)(CO)C2 85545675 DDBAZKYLKGAAME-LSJOCFKGSA-N 184.279 1.556 0 1 ADAF biogenic,in-vitro CCn1nc(C)c2ccccc2c1=O 95921245 ITVFFHLKZDWITI-UHFFFAOYSA-N 188.230 1.725 0 1 ADAF in-vitro Cc1cc(C2CC2)n(O)c(=O)c1 196124782 IITXUXOKONTLQW-UHFFFAOYSA-N 165.192 1.271 0 1 ADAF CC=CC=C=C=C1C=CC(=O)O1 2356472422 WZZUOQXBOCJTDQ-UHFFFAOYSA-N 160.172 1.870 0 1 ADAF CC=C[C@H](OC(C)=O)[C@H]1CCC(=O)O1 2356645047 CZPOEHZDDLQDLE-DTWKUNHWSA-N 198.218 1.200 0 1 ADAF CCC1=C(C)C(N)=C[C](N(C)C)N1 2356868746 AHMGHFWNYBWUOG-UHFFFAOYSA-N 180.275 1.167 0 1 ADAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023215 VAOCMWAHGCGSLX-TUAOUCFPSA-N 188.274 1.998 0 1 ADAF Cc1cc([C@H](N)N=O)ccc1F 957636623 DLJIGMCDGCTNQY-MRVPVSSYSA-N 168.171 1.858 0 1 ADAF O=NC=C1C=CC=CN1CC(=O)O 1857613810 AYPLBGJJHQXDNW-UHFFFAOYSA-N 180.163 1.064 0 1 ADAF N=Cc1nc2c[nH]cc2o1 2356493496 VFUZDDFQRJAZEC-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CN1C(=O)CC[C@@]1(O)[C@@H]1C=CC=CC1 1629981 IHAXSYUOUCADJF-MWLCHTKSSA-N 193.246 1.060 0 1 ADAF CN1C=C(OC(=O)N(C)C)C=CC1 29339000 NELMGBODTHFKSJ-UHFFFAOYSA-N 182.223 1.028 0 1 ADAF CN1/C(=C\N=O)C(C)(C)N(O)C1(C)C 73370837 YUYYJXQDTGICEX-SREVYHEPSA-N 199.254 1.746 0 1 ADAF CO[C@H]1CC=C2CCN[C@H]2C1 299833528 PSNWFVNLPKHQQL-IUCAKERBSA-N 153.225 1.084 0 1 ADAF COc1nc(C)cc(C)c1[C@@H](N)N=O 957756730 KXHLGSHFHPGLQU-QMMMGPOBSA-N 195.222 1.431 0 1 ADAF NC(=O)C12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2 17214418 FDBCIAOKTXUPKU-JZVMUCMXSA-N 197.253 1.780 0 1 ADAF C[C@@H]1CN(C)C[C@H]2[C@@H](C)C(=O)C[C@H]12 39168587 QLZHMPAVGNWQMF-KYXWUPHJSA-N 181.279 1.409 0 1 ADAF O=Cc1cccc2c(=O)occc12 1857594039 FMLGEYZWGUYXDS-UHFFFAOYSA-N 174.155 1.606 0 1 ADAF CC=CCC[C@H]1C[C@@H](C(=O)O)C(=O)O1 2356491499 KHWZQNGOXILAEN-YUMQZZPRSA-N 198.218 1.359 0 1 ADAF CC(=O)c1cc2c(cc1O)COC2=O 2356754676 QELNZRAGBDIORP-UHFFFAOYSA-N 192.170 1.265 0 1 ADAF CC[C@@H]1C[C@@H]2C[C@@H](NC(C)=O)[C@@H]1C2 169295992 DUPBBXMGYXAPCU-LNFKQOIKSA-N 181.279 1.947 0 1 ADAF COC(=O)C1=CC(C)(C)CC[C@@H]1O 1772608066 DTLDGAQUUVCLEC-QMMMGPOBSA-N 184.235 1.267 0 1 ADAF CCSc1nccnc1C 26674398 XBRLIFADEKBXIB-UHFFFAOYSA-N 154.238 1.897 0 1 ADAF Cc1noc([C@H]2C[C@@H]3CC[C@@H]2NC3)n1 100842129 BINAUEIHODVIRS-CIUDSAMLSA-N 193.250 1.234 0 1 ADAF C[C@@H](N=O)[C@@H](NO)c1cccs1 169689976 GXTGZEDLHDXXJT-IYSWYEEDSA-N 186.236 1.923 0 1 ADAF N[C@@H](N=O)c1ccc2ccccc2n1 957756648 FMMCTRFBHYWJMK-JTQLQIEISA-N 187.202 1.959 0 1 ADAF C[C@@]1(CC(F)(F)F)COC(=O)C1 1857617845 BQNJNIQYNKQGRZ-ZCFIWIBFSA-N 182.141 1.892 0 1 ADAF CC=CCC=CCO 2356465077 ZKKRKBOEKNOTPX-UHFFFAOYSA-N 112.172 1.501 0 1 ADAF C1CCN2CN3CCC[C@@H]3[C@H]2C1 2356791422 GRMJLCGROWJCIZ-NXEZZACHSA-N 166.268 1.276 0 1 ADAF CN1CC[C@@H]2CC=C[C@@H]1C2 169343998 XHXMABUBDZPUCX-DTWKUNHWSA-N 137.226 1.657 0 1 ADAF C=Cc1[nH]oc2cnnc1-2 2356284021 KYLUQIXCVNQJQX-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF OCC=CC=CC=CC=CCCCO 2356509798 BLQJFNFEVSMYSD-UHFFFAOYSA-N 194.274 1.976 0 1 ADAF CC1=C2COC[C@H](C)[C@@H]2C[C@@H]1O 13311202 ARNWFAZETRLOCG-HKPALBBZSA-N 168.236 1.350 0 1 ADAF Fc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100008832 DCJIJGZSYBOUGL-AEJSXWLSSA-N 192.237 1.829 0 1 ADAF Cc1ccccc1[C@H](N)N=O 957756631 DZDCKNBVRCMURN-MRVPVSSYSA-N 150.181 1.719 0 1 ADAF Cc1noc(C2=C[C@@H](C)CN(C)C2)n1 13820932 DTXVMUOPNNKINB-SSDOTTSWSA-N 193.250 1.343 0 1 ADAF C/C=C/C[C@@H]1COCCC(N)=N1 26578739 TVHKACZATXIHPC-UFUPEUMYSA-N 168.240 1.099 0 1 ADAF CCN(C)CCc1cncc(OC)c1 28526520 TUZJJRRFQCSPAI-UHFFFAOYSA-N 194.278 1.584 0 1 ADAF CC(C)(Cl)c1nc2cnncc2[nH]1 587008445 OTKYTXPBQBKEQU-UHFFFAOYSA-N 196.641 1.827 0 1 ADAF CC(=O)NC=C1CCCN2CCC[C@@H]12 2356647003 XFXWSNNXWYYOKM-NSHDSACASA-N 194.278 1.265 0 1 ADAF C=CC=C[C@H]1OCC(=CCC)[C@H]1O 2356801770 QUGCUUUDMULDGC-GHMZBOCLSA-N 180.247 1.825 0 1 ADAF O=C1CC[C@@H]2[C@@H](O1)C2(Cl)Cl 100840452 UYXKTFSMZDFGBP-NQXXGFSBSA-N 181.018 1.496 0 1 ADAF OC[C@@H](O)c1cc2ccsc2cn1 1857579666 JCIHBVISWDMUIX-MRVPVSSYSA-N 195.243 1.322 0 1 ADAF CC(C)CCC(=O)[C@]12C[C@H]1COC2=O 2356325180 NJQWHNPHQHOGBD-KWQFWETISA-N 196.246 1.555 0 1 ADAF COC1=C(C)CN(O)C=C1 2356866391 WOVXLPLQPRTHSQ-UHFFFAOYSA-N 141.170 1.125 0 1 ADAF CC1=C2C(=O)OC[C@H](C)[C@H]2CC1 14613109 BDXDSAWGUGHUQP-JGVFFNPUSA-N 166.220 1.906 0 1 ADAF biogenic,in-vitro CC(=O)N1C(=O)CC2=CCCC[C@H]21 14724136 LBVCBOPBXJMRED-SECBINFHSA-N 179.219 1.244 0 1 ADAF CN1CCC[C@@H]1Cc1cccnc1 26578618 BHRVTCUBWGGAAA-LLVKDONJSA-N 176.263 1.718 0 1 ADAF COc1cccc2c1[C@@H]1C[C@@H]2C[C@H]1N 100698683 RYBZYYNHNNJNNT-SZEHBUNVSA-N 189.258 1.997 0 1 ADAF O=C1C[C@H]2C[C@H](N1)[C@H]1CCC[C@H]12 101667282 LJTFIVNPHJDCKC-XGEHTFHBSA-N 165.236 1.311 0 1 ADAF CC(C)=CC[C@H](O)C(C)=CCO 2356539485 PTCYLOJKSMVJTR-JTQLQIEISA-N 170.252 1.642 0 1 ADAF Cc1ccc2c(=N)nc(N)sc2n1 5730675 NKCSDCSWZUUZOK-UHFFFAOYSA-N 192.247 1.061 0 1 ADAF CC[C@@H]1NC(=S)N=C(C)[C@H]1C(C)=O 169724646 ZVCCSNYQFXXART-YUMQZZPRSA-N 198.291 1.319 0 1 ADAF O=c1oc2cccn2c2ncccc12 1772603846 WTCXHNYIBRPCQM-UHFFFAOYSA-N 186.170 1.441 0 1 ADAF C=Cc1ncc2[nH]onc1-2 2356317831 VPXYEGVCDMBYDS-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF Cc1cc(/C=C2/CN3CC[C@@H]2C3)on1 13802459 LNIKTCCVSHMIFS-JRZFIGEHSA-N 190.246 1.702 0 1 ADAF Cc1cc(F)c2[nH]c(CCO)nc2c1 586894797 VCZPTMKDVBGDOV-UHFFFAOYSA-N 194.209 1.545 0 1 ADAF Cc1nc(C[C@H](N)N=O)cs1 958586767 BQYFJZBQGBRVTA-ZCFIWIBFSA-N 171.225 1.045 0 1 ADAF Oc1ccc2c(c1)[C@@H]1CNC[C@H](C2)C1 28470152 DICOOVAUGLVWQN-SCZZXKLOSA-N 189.258 1.641 0 1 ADAF Oc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 29545698 DFBQWJREWVWEKO-UTLUCORTSA-N 190.246 1.395 0 1 ADAF C[C@H](O)C=C[C@@H](C)CCC(=O)O 2356324640 SKMJTYRKOIIVFF-SFYZADRCSA-N 172.224 1.424 0 1 ADAF Oc1ccc(-c2cnns2)c(O)c1 13126457 YVEJPRUKFCGORH-UHFFFAOYSA-N 194.215 1.616 0 1 ADAF CC=CC1=CC(=O)OCC1 2356793919 KUOMSAOBPORCBU-UHFFFAOYSA-N 138.166 1.436 0 1 ADAF Cc1cc2ccccc2[n+](C)c1 34629725 DKPVNNOWSZWXLT-UHFFFAOYSA-N 158.224 1.973 0 1 ADAF CN(C)[C]1C=C(N)c2ccccc2N1 2356844102 HRPOCDGALINOKB-UHFFFAOYSA-N 188.254 1.463 0 1 ADAF CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O 4654616 UDJVKSCOEHSXBZ-QUBYGPBYSA-N 182.219 1.307 0 1 ADAF in-vitro C[C@@H]1C=C(CO)[C@@H]2COCC[C@@H]12 2356369199 WDYQWWXADKGRQL-JEZHCXPESA-N 168.236 1.208 0 1 ADAF C=CC(Cl)=C(O)C(=O)O 2356740640 XZOBUTBZRFDQBU-UHFFFAOYSA-N 148.545 1.265 0 1 ADAF N=Cc1occ2[nH]ncc12 2356754495 IACUODDXAHNJLD-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF Cc1ccc(Cl)[n+](C)c1 29407548 BMDAVKSVCUPFFK-UHFFFAOYSA-N 142.609 1.473 0 1 ADAF CCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 218865596 SNDXBSGFPBRWRF-BJHGEIEHSA-N 198.262 1.799 0 1 ADAF C[C@H]1CC[C@@H](C)[C@@]12CCOC2=O 253654721 CQORSWAIFJDWPQ-MBTKJCJQSA-N 168.236 1.986 0 1 ADAF S=C1O[C@@H]2CCCC[C@H]2O1 5566932 ZSSRBNNSYVEHJT-PHDIDXHHSA-N 158.222 1.629 0 1 ADAF CO[C@H]1CC[C@H]2C(=O)CCC[C@H]2O1 17176465 LDRNECIDYQWEOB-FXBDTBDDSA-N 184.235 1.507 0 1 ADAF COc1nc(C)cc(C)c1[C@H](N)N=O 957756729 KXHLGSHFHPGLQU-MRVPVSSYSA-N 195.222 1.431 0 1 ADAF C[C@H]1CCN2CC=C[C@@H]12 2356675653 CSKRFYUNLAVIQP-YUMQZZPRSA-N 123.199 1.267 0 1 ADAF C[C@@H]1CCC2=NCCCN21 25898739 LYOPDRUPVWTNRI-SSDOTTSWSA-N 138.214 1.273 0 1 ADAF CO[C@H](O)CCc1ccc(O)cc1 98208521 WAQHVLNKHJYPKB-JTQLQIEISA-N 182.219 1.290 0 1 ADAF in-vitro CC(C)OCN1C=CN(C)C1=CN=O 1857562581 XONOKWHTYHOQMP-UHFFFAOYSA-N 197.238 1.653 0 1 ADAF CCn1ncc(C2=CCCN(C)C2)n1 19650 IGYBMFIPDQRKSL-UHFFFAOYSA-N 192.266 1.017 0 1 ADAF C[C@@H]1CCC[C@@H]2CC(=O)O[C@]2(C)O1 238773615 UWIWTVMSDDWOMV-MRTMQBJTSA-N 184.235 1.855 0 1 ADAF COc1cccc(C[C@H](N)N=O)c1 957756719 KGAGHWMCYMEMKM-SECBINFHSA-N 180.207 1.289 0 1 ADAF C[C@H](O)C(C)(C)C=CC(=O)O 2356816307 CZVIGISAALDFFI-LURJTMIESA-N 158.197 1.034 0 1 ADAF CC1=C[C@@]2(C)NC(=O)[C@H](C)[C@@H]12 16952621 FNKHIIYOZBUSLD-ZXFLCMHBSA-N 151.209 1.087 0 1 ADAF CC1=CC[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@@H]2C1 100149624 HDBHANIRFZRXAB-QCBRBAQYSA-N 194.230 1.283 0 1 ADAF Cc1noc2c1[C@@H](O)CC(C)(C)C2 2481046 ZDSIHLXQGXIUSC-ZETCQYMHSA-N 181.235 1.989 0 1 ADAF C[C@H]1CN(C)C[C@H]2[C@H]1CC(=O)[C@@H]2C 14516657 QLZHMPAVGNWQMF-QCLAVDOMSA-N 181.279 1.409 0 1 ADAF CC(=O)O[C@H]1C[C@H]2CCC[C@H]1N2C 195209824 SEGNDTHRZAYKPQ-BBBLOLIVSA-N 183.251 1.175 0 1 ADAF Cc1cccc(OC=O)c1N 238742931 PYEMETQKMKPNSV-UHFFFAOYSA-N 151.165 1.112 0 1 ADAF COc1ccc([C@@H](N)N=O)cc1O 958538215 YYXDWYGZNBNMAN-QMMMGPOBSA-N 182.179 1.125 0 1 ADAF O=C1CC[C@H]2[C@@H](O1)C2(Cl)Cl 26576063 UYXKTFSMZDFGBP-WVZVXSGGSA-N 181.018 1.496 0 1 ADAF N[C@H]1C[C@@H]2C[C@H]1c1cc(O)ccc12 40738217 IXHRIMVEDCFTIZ-CYUDJLOBSA-N 175.231 1.694 0 1 ADAF NC12C3[C@@H]4CC[C@H]1[C@@H]4[C@H]1[C@H]3CC[C@H]12 169354395 ABYQHYZEUZMTKM-DCHCIAFMSA-N 175.275 1.626 0 1 ADAF N[C@@H](N=O)c1ccc2nccn2c1 958003434 XATROWMTQUBULW-QMMMGPOBSA-N 176.179 1.058 0 1 ADAF CCC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2 26505132 GSTSHGWHXRRCHO-HRDYMLBCSA-N 183.251 1.223 0 1 ADAF NC[C@@]1(O)CC[C@@H]2CCCC[C@@H]2C1 28253546 MAFDQVWQNYKOJS-HBNTYKKESA-N 183.295 1.667 0 1 ADAF COc1cccc(C[C@@H](N)N=O)c1 957756720 KGAGHWMCYMEMKM-VIFPVBQESA-N 180.207 1.289 0 1 ADAF N=C(N)Nc1cc2c(s1)CCCC2 1857536999 FZQJYKJEUSSHNW-UHFFFAOYSA-N 195.291 1.932 0 1 ADAF CC1=C[C@H](O)[C@@](O)(C(C)C)C=C1 2356288204 YFLPQUZICZNROE-UWVGGRQHSA-N 168.236 1.251 0 1 ADAF CC=CCC[C@H]1C[C@H](C(=O)O)C(=O)O1 2356491497 KHWZQNGOXILAEN-JGVFFNPUSA-N 198.218 1.359 0 1 ADAF Cc1cc(C)[n+](-c2cc[nH]n2)c(C)c1 13472093 XFCMTDURCMTHLG-UHFFFAOYSA-N 188.254 1.612 0 1 ADAF CN1CCC2(CC1)COC(C)(C)O2 27899146 ZSGGVPJFRKPQGH-UHFFFAOYSA-N 185.267 1.234 0 1 ADAF Cc1cc[n+](Cc2ccccc2)c(N)c1 5379735 CLUYDZQIXUQVKN-UHFFFAOYSA-O 199.277 1.913 0 3 ADAF C1NC[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 105159770 VBSDAMAWZZSZMY-HXFLIBJXSA-N 137.226 1.252 0 1 ADAF COc1cccc([C@@]2(F)C[C@@H]2N)c1 1772597398 IQRRCSIADRYMIA-UWVGGRQHSA-N 181.210 1.591 0 1 ADAF CC=Cc1cnccn1 2356553431 ZBHYPERRXYKXGT-UHFFFAOYSA-N 120.155 1.510 0 1 ADAF OC1=C[C@@H](O)Nc2ccccc21 100190707 RJINPVKBEQSXIS-SECBINFHSA-N 163.176 1.329 0 1 ADAF in-vitro CCCn1cccc1C(=O)CO 64633877 NSQXHPJXBVVTFZ-UHFFFAOYSA-N 167.208 1.073 0 1 ADAF in-vitro CC/C=C/C=C/CC(=O)NCC(=O)O 1561528252 XJGDGXRVRYSYDH-VNKDHWASSA-N 197.234 1.100 0 1 ADAF O=C1c2ccccc2C(=O)N1C(F)F 1857597799 YUPGLYMHMAQYHB-UHFFFAOYSA-N 197.140 1.505 0 1 ADAF O=C(O)OCCc1ccco1 98208905 SFUJACCQACPZEZ-UHFFFAOYSA-N 156.137 1.517 0 1 ADAF in-vitro c1nc(-c2cn[nH]c2)co1 2356283138 FJBHMPUVOMJFDH-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF c1nncc2[nH]c(C3CCC3)nc12 586883731 GGADWLVAFJWVKJ-UHFFFAOYSA-N 174.207 1.620 0 1 ADAF Cn1cccc2ccc(=N)cc1-2 1772598761 BEEAZOHGLBPTMK-UHFFFAOYSA-N 158.204 1.609 0 1 ADAF N=Cc1[nH]oc2cncc1-2 2356283750 AMOHMBOUCHNYLD-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF N=C(N)Nc1cc2c(s1)CCC2 1857536806 VPDYOWAJRMPOEI-UHFFFAOYSA-N 181.264 1.542 0 1 ADAF C[C@@H](CC=CC(C)(C)O)CCO 2356741837 VXRCLLPWPPTREM-VIFPVBQESA-N 172.268 1.722 0 1 ADAF O=C(O)[C@H]1CCC[C@H]2NCCC[C@H]12 5134473 BMVMDZNUMCSLCO-HRDYMLBCSA-N 183.251 1.239 0 1 ADAF C/C(O)=C/C(=O)OC(C)C 100076674 ZNFAKZVVPSSMDA-XQRVVYSFSA-N 144.170 1.400 0 1 ADAF in-vitro C[C@@H]1Cc2cccc3c2N1CCNC3 1911572117 MTUQMRYBVFKQLU-SECBINFHSA-N 188.274 1.541 0 1 ADAF CC(C)c1ncc2n(c1=O)CCC2 2356851946 QLJHYDBCMGWVJF-UHFFFAOYSA-N 178.235 1.313 0 1 ADAF C[C@H]1C[C@]2(CO1)CN1CCC2CC1 29330873 DXEVNKKMGQXZKF-GXSJLCMTSA-N 181.279 1.507 0 1 ADAF N[C@H](N=O)C1CCCCC1 957756660 GPWKPRXNZXMVDO-SSDOTTSWSA-N 142.202 1.618 0 1 ADAF CCC[C@H](C(=O)O)[C@@H]1CS1 1857629783 DPJUOMZQCPAWGT-WDSKDSINSA-N 160.238 1.603 0 1 ADAF CC=C(C)[C@H](O)[C@@H](C)[C@H](O)C(C)C 2356538090 RBOXPRAUSNOGIX-AXFHLTTASA-N 186.295 1.967 0 1 ADAF CN1CCC[C@]12CCc1ccncc12 13491036 SMDHPOLPEFJKFZ-GFCCVEGCSA-N 188.274 1.949 0 1 ADAF Cc1cc(OC[C@@H]2CCCN2)on1 95552858 TYKDRDFDSIJSPX-QMMMGPOBSA-N 182.223 1.114 0 1 ADAF CC(=O)NSC(=O)c1ccccc1 166625924 GQSFWZMIWKFHAS-UHFFFAOYSA-N 195.243 1.611 0 1 ADAF COc1ccc(C2=NCCO2)cc1 89455665 WSDXRZFWXBZSGW-UHFFFAOYSA-N 177.203 1.472 0 1 ADAF c1ccc(N2C[C@@H]3C[C@@H]2CN3)cc1 100136049 GWYXZPLBADDTQS-GXSJLCMTSA-N 174.247 1.237 0 1 ADAF OC1=C[C@H](O)Nc2ccccc21 100190706 RJINPVKBEQSXIS-VIFPVBQESA-N 163.176 1.329 0 1 ADAF in-vitro C[C@H]1CC[C@H]2[C@H]1C(=O)O[C@@H](O)[C@@H]2C 238734502 PLWVFYKDQKCFIY-JTPBWFLFSA-N 184.235 1.160 0 1 ADAF O=Nn1cc2cccc-2[nH]1 2356328918 MFKPYFNJYUOISL-UHFFFAOYSA-N 135.126 1.451 0 1 ADAF C[C@]12C[C@H]3OCC[C@@]3(CCO1)O2 14916787 VDNOJCIJTVZCTC-VGMNWLOBSA-N 170.208 1.071 0 1 ADAF C1=C(c2cccnc2)[C@@H]2CC[C@@H]1N2 102924720 QVBQUTFORMWQMO-ONGXEEELSA-N 172.231 1.599 0 1 ADAF Cc1nsc(-c2ccc[n+](C)c2)n1 103192285 PMKNPRWBXGACAS-UHFFFAOYSA-N 192.267 1.338 0 1 ADAF CC1=CC[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C 2356379232 MAQKQZMHDCFYTD-HRDYMLBCSA-N 166.220 1.904 0 1 ADAF CC=C[C@H](OC(C)=O)[C@@H]1CCC(=O)O1 2356645048 CZPOEHZDDLQDLE-IUCAKERBSA-N 198.218 1.200 0 1 ADAF CC=CC1=C(Cl)[C@@H](O)C[C@H]1O 2356722160 ZIZLIEMJMRKZTA-RQJHMYQMSA-N 174.627 1.181 0 1 ADAF Cc1cnoc1/C=C1\CN2CC[C@H]1C2 13802464 ZPXVZIVFMYAQOK-YNYSXPKMSA-N 190.246 1.702 0 1 ADAF CC1=C[C@@]2(C)NC(=O)[C@H](C)[C@H]12 16952618 FNKHIIYOZBUSLD-BKPPORCPSA-N 151.209 1.087 0 1 ADAF C[C@@H]1CCC(=O)N(c2ccccc2)N1 28766181 BZBUILWJEMDUPL-SECBINFHSA-N 190.246 1.707 0 1 ADAF CC[C@@H]1O[C@H](C)Cc2[nH]nc(O)c21 95569412 QVYSJMSWVJJUEI-VDTYLAMSSA-N 182.223 1.528 0 3 ADAF C[C@H]1C[C@@H]2C(=N)NC(=N)N[C@@H]2C[C@@H]1C 34801959 KQNSOABYMIHDJR-DKXJUACHSA-N 194.282 1.142 0 1 ADAF O=C1C[C@H]2C[C@H](N1)[C@H]1CCC[C@@H]12 101667286 LJTFIVNPHJDCKC-HXFLIBJXSA-N 165.236 1.311 0 1 ADAF CCCCO[P@@](=O)(O)C(C)=O 169329538 JGFBWABEUCASTP-UHFFFAOYSA-N 180.140 1.535 0 1 ADAF C/C=C/CC/C=C/C(=O)NCC(=O)O 1561528239 VWZTYDADYLNJHI-BLWKUPHCSA-N 197.234 1.100 0 1 ADAF COc1ccc2sc(=O)ncc2c1 26822954 OWBLMYAXUPUSKU-UHFFFAOYSA-N 193.227 1.665 0 1 ADAF Cc1cc(OC(=O)N(C)C)nc(C)n1 103197592 SACAOMFVSTYZJU-UHFFFAOYSA-N 195.222 1.154 0 1 ADAF CCC[C@H](O)CC(=O)SC 169622504 YDDFVHVQJRIEFK-LURJTMIESA-N 162.254 1.427 0 1 ADAF O[C@H]1[C@H](c2ccccc2)C=CC[C@H]1O 13539863 XONDYKPFRMLYJM-TUAOUCFPSA-N 190.242 1.452 0 1 ADAF in-vitro Cc1ccc(C(CCO)CCO)nc1 73241596 KBKLGHQPXGVYAR-UHFFFAOYSA-N 195.262 1.238 0 1 ADAF O=C1[C@@H]2CC[C@H](C2)[C@@H]2CCCCN12 102756129 OYRZEPIOIUDCDU-BBBLOLIVSA-N 179.263 1.797 0 1 ADAF C1=C(c2nc3ncncc3[nH]2)CCC1 199135670 LMTDOYQDTMFFKZ-UHFFFAOYSA-N 186.218 1.920 0 1 ADAF CSC[C@H](C)[C@@H](CN)CC(=O)O 1857752551 GPFNJCNQNLGKEY-NKWVEPMBSA-N 191.296 1.035 0 1 ADAF CCCNc1nc(CC(C)=O)ns1 2390459 GZCLKBLUKVIULN-UHFFFAOYSA-N 199.279 1.492 0 1 ADAF c1cnc([C@H]2CN3CCC[C@H]2C3)cn1 13448304 WZBDXADSBWFSNX-UWVGGRQHSA-N 189.262 1.286 0 1 ADAF C[C@@H](OC1=NCCN1)c1ccccc1 45255751 MPCNSEQVVHOHGO-SECBINFHSA-N 190.246 1.723 0 1 ADAF Cn1cc(-c2cnc3[nH]ccc3n2)cn1 144523634 QCROAGMDACCZIG-UHFFFAOYSA-N 199.217 1.358 0 1 ADAF Nc1ccc2[nH]cc([C@@H](N)N=O)c2c1 957946637 FZJASQMNASBBLV-VIFPVBQESA-N 190.206 1.474 0 1 ADAF NC(=O)C=CC=Cc1ccc(N)cc1 2356756592 SQNOAAWAUIDIGG-UHFFFAOYSA-N 188.230 1.324 0 1 ADAF Cc1ccc(C=CC[C@@H](C)O)oc1=O 2356792737 KCGREIOHKFHTTO-SECBINFHSA-N 194.230 1.732 0 1 ADAF CSC1=NC=CCN1C 1613621 NGDIQQVMPLTBDN-UHFFFAOYSA-N 142.227 1.165 0 1 ADAF CCO[C@H](c1ccccc1)C1CNC1 95552658 UGVSRRLNZXWSJE-GFCCVEGCSA-N 191.274 1.984 0 1 ADAF NC[C@@H]1C[C@H]2[C@H]([C@H]3CC[C@@H]2C3)[C@H]1CN 100051364 ADDZHZUZVQDCOP-QUHKTUSISA-N 194.322 1.202 0 1 ADAF Cc1ccccc1C1=C(O)COC1=O 216403331 CMIQILDKPZAJRV-UHFFFAOYSA-N 190.198 1.821 0 1 ADAF CCN1C[C@@H]2[C@H](C1)[C@H]1CC[C@@]2(C)O1 253993179 KKVYBXVQERIFHZ-LNFKQOIKSA-N 181.279 1.506 0 3 ADAF COc1ncc(C)nc1C(C)(C)O 26670914 QLRXFESCZFKLTJ-UHFFFAOYSA-N 182.223 1.021 0 1 ADAF CN(C)C(=S)C1=CC[C@@H]2CC[C@@H]1N2 102185044 BBDDJADDFMSTFQ-APPZFPTMSA-N 196.319 1.326 0 1 ADAF NCC12C3[C@@H]4CC[C@H]1[C@@H]4[C@@H]1[C@@H]2CC[C@@H]31 169347930 OCNDXPOJGVEFID-UMSOATHCSA-N 189.302 1.873 0 1 ADAF CCc1nc(C)nc2c(Cl)cnn12 26509095 AZZKADGKBYDKJX-UHFFFAOYSA-N 196.641 1.649 0 1 ADAF C=C1OC(=O)c2cc(F)ccc21 96284715 QLRMWXMGUWPSQS-UHFFFAOYSA-N 164.135 1.967 0 1 ADAF O=C1OC[C@H]1CCc1ccccc1 138443830 LLORAFZAERPMHM-SNVBAGLBSA-N 176.215 1.792 0 1 ADAF CCB1C=CC=CN1 584904740 LWNVLMFFYVOFEQ-UHFFFAOYSA-N 106.965 1.210 0 1 ADAF in-vitro C=Cc1cc2nonc2[nH]1 2356731819 DKSNQWNVTRJSKW-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF O=C(O)c1cccc2[nH]c(O)cc12 101178710 OQARUMBPSYVNFD-UHFFFAOYSA-N 177.159 1.572 0 1 ADAF CCc1c(OC)cc(=O)oc1C 15205110 OQPFDUQISZRPAU-UHFFFAOYSA-N 168.192 1.519 0 1 ADAF CCOCCc1cc(C)oc(=O)c1 27102266 HICFFDDDURUHQY-UHFFFAOYSA-N 182.219 1.527 0 1 ADAF Cc1cc(C2=C[C@@H]3CC[C@H]2N3C)on1 40428862 VAFZJTZYIZABRG-WCBMZHEXSA-N 190.246 1.843 0 1 ADAF C1=C[C@H]2C=C[C@H]2C1 64624373 PZWQRDVVVKIYLX-NKWVEPMBSA-N 92.141 1.749 0 1 ADAF in-vitro CC[C@H](C)c1nc2cc(N)ncc2[nH]1 587955707 KYDDEKGKIFHQAW-LURJTMIESA-N 190.250 2.054 0 1 ADAF N[C@@H](CN1CCc2ccccc21)N=O 957697773 OTXCZKIXJAUUGX-SNVBAGLBSA-N 191.234 1.100 0 1 ADAF CC=CC=CC=CC(=O)OC 2356410827 TXBNJWACVBJFRS-UHFFFAOYSA-N 152.193 1.848 0 1 ADAF CC(=CCO)[C@@H]1CCC(C)(C)O1 2356558788 MCCVCDVTCCDPLO-VIFPVBQESA-N 170.252 1.883 0 1 ADAF CCN(N)CCc1ccccc1 60260065 KUUDBTUHESZGEN-UHFFFAOYSA-N 164.252 1.425 0 1 ADAF CC/C=C/CCCC(=O)NCC(=O)O 1561528206 MUPWSWBISABXLE-ONEGZZNKSA-N 199.250 1.324 0 1 ADAF CCc1c(C)n2[nH]c(C)cc2nc1=O 103957430 FBHVFEGXJUSOCQ-UHFFFAOYSA-N 191.234 1.202 0 3 ADAF C=C=CCc1ccoc(=O)c1 13380199 YMPSDIOQNNBLRO-UHFFFAOYSA-N 148.161 1.523 0 1 ADAF Cc1cc(O)nc2c3ccccc3nn12 13520327 CBYHAQUILDBZNF-UHFFFAOYSA-N 199.213 1.897 0 1 ADAF NC[C@H]1C[C@H]2[C@H]([C@H]3CC[C@@H]2C3)[C@@H]1CN 31490639 ADDZHZUZVQDCOP-OHUUWBQVSA-N 194.322 1.202 0 1 ADAF CC(C)Nc1n[nH]c2ccc(N)cc12 63539300 DAHUEDOCTJXJLO-UHFFFAOYSA-N 190.250 1.965 0 1 ADAF CCCCC(=O)[C@]12C[C@@H]1COC2=O 2356629137 RKQCUDCWCLWSDV-XCBNKYQSSA-N 182.219 1.309 0 1 ADAF CC=C(C[C@@H](C)C(=O)O)C(=O)OC 2356794780 LKVFHXGKNJOTIV-ZCFIWIBFSA-N 186.207 1.217 0 1 ADAF CC(=O)N1C(=O)C=C2CCCC[C@@H]21 14724146 KGKGBTYHOMHEFN-VIFPVBQESA-N 179.219 1.244 0 1 ADAF O=C1C[C@@H](Sc2ccc(F)cc2)N1 144587164 UCUOSRZNFLEXMT-SECBINFHSA-N 197.234 1.764 0 1 ADAF CN(C)c1ccc2c(N)c(O)[nH]c2c1 957950257 ZOGZZVXGXCTDNS-UHFFFAOYSA-N 191.234 1.522 0 1 ADAF C[C@@H]1C(C(=O)O)=C[C@@H](O)CC1(C)C 2356378449 KPVFSIYUPVBNMT-RNFRBKRXSA-N 184.235 1.424 0 1 ADAF CC(C)=CCCC(=CCO)CO 2356690675 GIABTDUEDSBLGQ-UHFFFAOYSA-N 170.252 1.644 0 1 ADAF CC1(C)N[C@H]1[C@H](O)c1ccccc1 31761355 AFVPSAZLZDJJRJ-ZJUUUORDSA-N 177.247 1.470 0 1 ADAF CC(=O)O/C=C\OC1CCCC1 31900132 YDZJDFIHOLYODF-SREVYHEPSA-N 170.208 1.980 0 1 ADAF COc1ccc(CN(O)N=O)cc1 89456015 STBYZRMFGOPABC-UHFFFAOYSA-N 182.179 1.568 0 1 ADAF Cc1ccc2c3c1CCN3CCNC2 1911579410 YAWTUURYQPWTRK-UHFFFAOYSA-N 188.274 1.461 0 1 ADAF NN=c1c(=O)c2cccc3cccc1c32 254011896 JHOWQOBRCIDQJR-UHFFFAOYSA-N 196.209 1.003 0 3 ADAF C[C@@H]1C=CC[C@@H]2[C@@H]3CO[C@@H](O3)C(=O)[C@@H]21 4127456 AQERSWBBCICMMF-DZEUPHNYSA-N 194.230 1.139 0 1 ADAF COC(=O)N[C@@H]1C=CCC[C@H]1C(C)=O 8860564 WMPRJRDEQIXAKP-DTWKUNHWSA-N 197.234 1.266 0 1 ADAF CCN(C)CCc1cnccc1OC 28524723 NPEQTKAGKXQEPX-UHFFFAOYSA-N 194.278 1.584 0 1 ADAF CC(C)(C)OC(=O)N1O[C@@H]2C=C[C@@H]1C2 102908072 JKCMHTNELDNMNY-HTQZYQBOSA-N 197.234 1.866 0 1 ADAF CCCCC[n+]1ccc(N)cc1 103214905 FMIAAFYACNQOSU-UHFFFAOYSA-O 165.260 1.747 0 1 ADAF COc1cccc2c1[C@H](O)C[C@@H](C)O2 2356324404 IKMJJUOTBFIXHX-HTQZYQBOSA-N 194.230 1.900 0 1 ADAF CCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2C 26569188 TUIVYXUOOMYSLZ-UTLUCORTSA-N 197.278 1.565 0 1 ADAF CC[C@@H](C)c1nc2cc(N)ncc2[nH]1 587955709 KYDDEKGKIFHQAW-ZCFIWIBFSA-N 190.250 2.054 0 1 ADAF N=Cc1cc2c[nH]oc-2n1 2356283404 OORPBPLKASIXHJ-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF C=CC=CC[C@H](O)CC 2356387970 MNZVNPXBJGMTLY-MRVPVSSYSA-N 126.199 1.890 0 1 ADAF Cc1cc([C@@H]2C[C@@H]3CC[C@@H]2N3)on1 101102383 GEEFPQBPVBFCSD-YIZRAAEISA-N 178.235 1.591 0 1 ADAF CC1(C)C(=O)[C@]2(N)CC[C@@H]1C2 102973524 ZMNXBIJJEFGJQS-MUWHJKNJSA-N 153.225 1.093 0 1 ADAF NC[C@@H]1CC[C@H](c2cnc[nH]2)C1 653861802 OCAVWRASUZEXJS-SFYZADRCSA-N 165.240 1.252 0 1 ADAF N=Cc1nc2cc[nH]c2o1 2356314546 UGRNYXMFIRWJAE-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC(=O)CCC1=CC=CCN1C 2356847095 OTOSVAKYUPTZSG-UHFFFAOYSA-N 165.236 1.741 0 1 ADAF CN1CC[C@@H]([C@@H]2CCCN2C)C1 14859802 LGGCPJTUUHWHRJ-ZJUUUORDSA-N 168.284 1.032 0 1 ADAF O=C1CCCN(c2cccc(F)c2)N1 180060 UZKHQRMHFYXZCS-UHFFFAOYSA-N 194.209 1.457 0 1 ADAF CN1CC=C(n2ccnc2)CC1 29547715 APNYXLIAUGUVRR-UHFFFAOYSA-N 163.224 1.060 0 1 ADAF CC1=CC[C@H]2[C@H](C1)C(=O)[C@@H]1OC[C@@H]2O1 100149630 HDBHANIRFZRXAB-FTYOSLGDSA-N 194.230 1.283 0 1 ADAF c1ccc2c(c1)C[C@H]1N[C@H]21 100991445 BNYPOPWTWLUFEG-RKDXNWHRSA-N 131.178 1.256 0 1 ADAF C[C@]12CC3C[C@]1(C)CC3(N)C2 101414919 WIXUOPRFBHHKGW-DSAQSWLYSA-N 151.253 1.914 0 1 ADAF C[C@@H]1CC[C@@H](O)/C=C\C=C/C(=O)O1 169364009 SEURXENDYJJSDO-XBCZKEQOSA-N 182.219 1.185 0 1 ADAF CC[C@H]1C[C@H]2C[C@@H](NC(C)=O)[C@@H]1C2 13135599 DUPBBXMGYXAPCU-LMLFDSFASA-N 181.279 1.947 0 1 ADAF O=NN1[C@H]2c3ccccc3[C@H]1C[C@H]2O 169353997 VBVGBWNXEVIAOH-BBBLOLIVSA-N 190.202 1.530 0 1 ADAF OCc1cc2c3c(cccc3n1)CC2 587214970 GWKZGMUXGNDICK-UHFFFAOYSA-N 185.226 1.826 0 1 ADAF CCCc1nc(C)c2cnnc(O)n12 29413353 BDOAATXZVMJJTJ-UHFFFAOYSA-N 192.222 1.091 0 1 ADAF COCc1ccc(O)c(NC(C)=O)c1 95595845 KYIFKTLQOTZUGR-UHFFFAOYSA-N 195.218 1.497 0 1 ADAF Cc1c(C(N)=O)[nH]c2cccc(F)c12 587636308 VMCRETBHBWPKPY-UHFFFAOYSA-N 192.193 1.714 0 1 ADAF N=Cc1noc2cc[nH]c12 2356444812 JSBTWXBVYHUHAV-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CCC=CC[C@@H]1[C@@H](O)CC[C@H]1C(=O)O 2356647744 FRUCUWUFGHVLGX-AEJSXWLSSA-N 198.262 1.814 0 1 ADAF CN1CC[N+](C)=C1c1ccccc1 1639395 BAHXBSVOKSODDU-UHFFFAOYSA-N 175.255 1.021 0 1 ADAF C[C@H]1CCC(=O)N(c2ccccc2)N1 28766183 BZBUILWJEMDUPL-VIFPVBQESA-N 190.246 1.707 0 1 ADAF C=Cc1nc2c[nH]oc-2n1 2356283337 LTGFOFCOWNGQDV-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF c1ccc(OCCN2CCCC2)nc1 26660491 AAZDKMVAZVCUOJ-UHFFFAOYSA-N 192.262 1.556 0 1 ADAF CC1=C[C@@H]2[C@H]3C[C@H]1OC(=O)[C@@]23C 2356457217 IJLJJAHRFJVXPZ-DQUBFYRCSA-N 164.204 1.514 0 1 ADAF COC(=O)C12CC([C@@H]3C[C@@H]31)[C@H]1C[C@H]12 1630609 TVNFRIGVJGPMLA-AGRSPINNSA-N 178.231 1.452 0 1 ADAF O=C(O)C1=C[C@@H]2CC[C@H]1C2 1721568 OMCJAQLEGLBYJY-RITPCOANSA-N 138.166 1.427 0 1 ADAF Oc1ccc2c(c1)C[C@H]1CNC[C@@H]2C1 28472251 UEUSVFILMLMQMI-SCZZXKLOSA-N 189.258 1.641 0 1 ADAF c1cc[pH]c1 64622645 DJMUYABFXCIYSC-UHFFFAOYSA-N 84.058 1.718 0 1 ADAF in-vitro CCC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2C 100858264 TUIVYXUOOMYSLZ-LPEHRKFASA-N 197.278 1.565 0 1 ADAF CC1=CCN2CCC[C@@H]12 39205652 ADGSVAHCPADPBZ-QMMMGPOBSA-N 123.199 1.411 0 1 ADAF O=C(O)C1=C[C@@H]2CC[C@@H]1C2 100502593 OMCJAQLEGLBYJY-PHDIDXHHSA-N 138.166 1.427 0 1 ADAF O=Nc1cc2c[nH]cc2[nH]1 2356283973 JAGXBGDERVTZEA-UHFFFAOYSA-N 135.126 1.894 0 1 ADAF CC1(C)[C@H]2C[C@H](C(=O)O)[C@@](C)(N)[C@@H]1C2 39084360 RVNVDAUGIAPWLP-PRKAOEEVSA-N 197.278 1.471 0 1 ADAF CC[C@H]1NC(=S)N=C(C)[C@H]1C(C)=O 169724647 ZVCCSNYQFXXART-SFYZADRCSA-N 198.291 1.319 0 1 ADAF Cc1cnoc1C[C@@H]1CN2CC[C@H]1C2 253633736 NHSPZGBYUPGTML-VHSXEESVSA-N 192.262 1.477 0 1 ADAF CCc1c(O)nc2cnccc2c1O 1857565271 NVMGJQDICSXVPD-UHFFFAOYSA-N 190.202 1.603 0 1 ADAF CC(C=CC(N)=O)=C[C@H](C)CC(=O)O 2356720752 IMOQARKVTAXVLY-QMMMGPOBSA-N 197.234 1.085 0 1 ADAF CN1CCCc2ccncc2C1 29489357 WLYBZSRNBXSRHL-UHFFFAOYSA-N 162.236 1.460 0 1 ADAF CC1(C)O[C@@]2(C)CC[C@H]1CC(=O)O2 100069078 KAUZXNDCPVMFCH-XVKPBYJWSA-N 184.235 1.855 0 1 ADAF in-vitro CCCC(C)(C)OC(N)=O 113340284 GBTDBGCFBSEIRV-UHFFFAOYSA-N 145.202 1.660 0 1 ADAF CC(C)=C1[C@@H]2C[C@H]2[C@@H]2[C@@H](C(=O)O)[C@H]12 195347397 IDPHIODYRLZABH-OTZKOZDPSA-N 178.231 1.919 0 1 ADAF COc1cc(OC)cc([C@H](N)N=O)c1 957756858 VOEQDOZRPOPPRH-SECBINFHSA-N 196.206 1.428 0 1 ADAF N[C@H](N=O)c1ccsc1 958070328 SKDDAWOCYSBRRX-RXMQYKEDSA-N 142.183 1.472 0 1 ADAF C[C@H](O)C=C[C@H](C)CCC(=O)O 2356324643 SKMJTYRKOIIVFF-YUMQZZPRSA-N 172.224 1.424 0 1 ADAF O=CN1CCCC[C@H]1[C@H]1C=NCC1 2356489680 GGZVJPRZONQVPC-ZJUUUORDSA-N 180.251 1.088 0 1 ADAF CC1(C)[C@H]2CC[C@](CN)(C2)[C@@H]1N 5963976 YJPWKFJHAGKQFW-QXFUBDJGSA-N 168.284 1.099 0 1 ADAF Nc1cc(-n2cccc2)cc(F)c1O 26657593 BCKLBLHVQOGAQQ-UHFFFAOYSA-N 192.193 1.904 0 1 ADAF Cc1oc2c(O)cc(O)cc2c1C=O 95588126 HOCYKFPTKPRXCI-UHFFFAOYSA-N 192.170 1.965 0 1 ADAF CSC(=S)n1ccnc1C 103287137 MVHOOPCTEQRWDM-UHFFFAOYSA-N 172.278 1.688 0 1 ADAF Cc1cc2n(O)cccc-2[n+](=O)c1 138587296 MQSGPADLCLUPOJ-UHFFFAOYSA-N 177.183 1.053 0 1 ADAF CC[C@H](O)c1nc2ccnc(O)c2[nH]1 586901174 QTPUAMDIOJFCFM-LURJTMIESA-N 193.206 1.107 0 1 ADAF CC(=O)CCC[C@@H]1CC=CC(=O)O1 13480140 RDIMUEDTLDIZEW-SECBINFHSA-N 182.219 1.617 0 1 ADAF CCc1cc([C@@H](O)CNC)ccc1O 85510758 OPQHESMJSURUMK-NSHDSACASA-N 195.262 1.207 0 1 ADAF biogenic,in-vitro Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023212 VAOCMWAHGCGSLX-SRVKXCTJSA-N 188.274 1.998 0 1 ADAF Fc1cccc2c1[C@@H]1CNC[C@@H]2C1 101032464 MQWQCNHPYKVXNY-YUMQZZPRSA-N 177.222 2.000 0 1 ADAF C[C@H]1C=C[C@H](C)[C@H](C(=O)O)[C@H]1C(=O)O 3995306 CSNFONFXEJPFQA-XAMCCFCMSA-N 198.218 1.230 0 1 ADAF CC[C@H](COC(C)=O)n1ccnc1 40556756 JNMORQACKRWTKM-SECBINFHSA-N 182.223 1.397 0 1 ADAF C1C[C@@H]2C[C@H]1[C@@H]1NC[C@H]12 195518195 SMYDSCCMFGGJQF-KVPKETBZSA-N 123.199 1.004 0 1 ADAF N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@@H]53 195193788 QJVKRKOJYPDHKU-XIOHJVLTSA-N 161.248 1.092 0 1 ADAF O=Nc1cc2cc[nH]c2[nH]1 2356357771 LLOOFQOJIOEQSN-UHFFFAOYSA-N 135.126 1.894 0 1 ADAF COC(=O)C=C[C@@H]1C=CC=CC1 2356593803 XLOJDBONDWFCPP-SECBINFHSA-N 164.204 1.848 0 1 ADAF Cc1nsc(-c2ccccn2)n1 34342641 XAQDISPFBYSXFW-UHFFFAOYSA-N 177.232 1.909 0 1 ADAF O=c1[nH]c2cc3c(cc2n1O)CCC3 95579409 GVFVYWRDAAPOAV-UHFFFAOYSA-N 190.202 1.056 0 1 ADAF CC1(C)O[C@@]2(C)CCC(=O)[C@H]1O2 100843976 OTLFRLIFWKULII-APPZFPTMSA-N 170.208 1.260 0 1 ADAF CN(C)C(=O)Oc1cc(C2CC2)on1 299865889 OGIOPLPKXLSUEW-UHFFFAOYSA-N 196.206 1.612 0 1 ADAF COc1ccc(OC[C@@H](N)N=O)cc1 957756769 OGECNHXCTKBFFA-VIFPVBQESA-N 196.206 1.125 0 1 ADAF O=Nc1ccn2cc[nH]c12 2356284038 LPQRAWHUZIRXBP-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF Cc1c(C=O)oc2cc(O)cc(O)c12 96933636 ZCFBGFDWPDNIMG-UHFFFAOYSA-N 192.170 1.965 0 1 ADAF C[C@H]1Cc2cccc3c2N1CCNC3 1911572118 MTUQMRYBVFKQLU-VIFPVBQESA-N 188.274 1.541 0 1 ADAF CC(=CC[C@H]1C[C@H](C)OC1=O)CO 2356452011 ADBMMOURWGZZKA-IUCAKERBSA-N 184.235 1.267 0 1 ADAF c1ccc2nn([C@H]3CCCO3)nc2c1 1648752 JFDIFIZRTODRQX-SNVBAGLBSA-N 189.218 1.740 0 1 ADAF CCCCc1c(O)c(=O)cc(C)n1C 13558679 ZVPKELDGMFQBBU-UHFFFAOYSA-N 195.262 1.742 0 1 ADAF CCOCN1C=CN(C)/C1=C/N=O 136885914 UMLBRIIKPQMRIO-VURMDHGXSA-N 183.211 1.264 0 1 ADAF C/C=C/CC[C@H]1C[C@H](C(=O)O)C(=O)O1 95618101 KHWZQNGOXILAEN-RIAPOHOLSA-N 198.218 1.359 0 1 ADAF endogenous,in-man CN1[C@H]2CC[C@H]1[C@H](c1ccnnc1)C2 101163740 CZOBPXOJOUBLHR-DCAQKATOSA-N 189.262 1.427 0 1 ADAF C[Si](C)(C)[C@@H](CC(=O)O)C(=O)O 169748483 RTXZCZFAAYFFKF-YFKPBYRVSA-N 190.271 1.254 0 1 ADAF in-vivo N=Cc1coc2n[nH]cc12 2356675174 JTJOSDRCKBMQLE-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF N[C@H]1CC[C@]2(O)c3ccccc3[C@@H]2C1 5847288 KLQPTACUKOGGIQ-UWJYBYFXSA-N 189.258 1.483 0 1 ADAF Cc1cc([C@H]2C[C@@H]3CC[C@@H]2N3)on1 101102384 GEEFPQBPVBFCSD-CIUDSAMLSA-N 178.235 1.591 0 1 ADAF C[C@@H]1CC[C@H]2[C@H]1CNC[C@@H]2C 14710340 XFDFLVUGOJZRPW-RGOKHQFPSA-N 153.269 1.888 0 1 ADAF CCCC1=C(C)C(OC)=C[C@H](O)O1 40827776 JSHUYGSUCGTQHJ-SNVBAGLBSA-N 184.235 1.939 0 1 ADAF NC/C(=C\c1ccsc1)C(=O)O 149690506 OCOFRIMLTGDJLL-XVNBXDOJSA-N 183.232 1.175 0 1 ADAF Nc1nccc2nc(C3CCC3)[nH]c12 586884630 QXXWFFRWAYPCLB-UHFFFAOYSA-N 188.234 1.808 0 1 ADAF C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@H]23 38671810 BTDFZQUXKISOCL-MVHNUAHISA-N 178.231 1.904 0 1 ADAF C=C/C=C/[C@]1(C)SC(=O)[C@H](C)C1=O 169719275 BRCKKJBTFUMGCJ-HIGCGDNMSA-N 196.271 1.966 0 1 ADAF CC1=C2C(=O)OC[C@]23C=CO[C@]3(C)O1 1655088 QQTXGOCQZKBVFH-NXEZZACHSA-N 194.186 1.094 0 1 ADAF CC(=N)Nc1ccc(CNO)cc1 26726774 BPUMUQZHVYJHBP-UHFFFAOYSA-N 179.223 1.574 0 1 ADAF CC(C)[C@]12C=C[C@](C)(O)[C@@H]1C2 100778138 MSEVJTQZWWZGMP-LPEHRKFASA-N 152.237 1.970 0 1 ADAF endogenous,in-man N[C@H](N=O)c1cccc(F)c1F 957644938 QBUZSPQJGCVMSB-SSDOTTSWSA-N 172.134 1.689 0 1 ADAF N[C@@H](N=O)c1cccc(F)c1F 957644939 QBUZSPQJGCVMSB-ZETCQYMHSA-N 172.134 1.689 0 1 ADAF NCc1c(O)[nH]c2ccc(F)cc12 957650926 DZGFTSCJNUFVOQ-UHFFFAOYSA-N 180.182 1.471 0 1 ADAF N[C@H](N=O)c1cccc(O)c1 957756880 XOWRFFQRQCOPHZ-SSDOTTSWSA-N 152.153 1.116 0 1 ADAF CSC=C1CCNC1=S 2356386279 BVYUPEKENRMVJK-UHFFFAOYSA-N 159.279 1.554 0 1 ADAF CC/C=C/Cc1ncc[nH]1 87722356 MFTMTQRTJDPFFS-ONEGZZNKSA-N 136.198 1.918 0 1 ADAF Cc1ccc([C@@H](N)N=O)s1 958035132 WYHGKEDLOCPZSO-LURJTMIESA-N 156.210 1.780 0 1 ADAF N[C@H](COc1ccccc1)N=O 958538201 FKLWWGRZEIIHNI-QMMMGPOBSA-N 166.180 1.117 0 1 ADAF CCc1ccc(C(C)=O)oc1=O 2356838828 MDQJEGVIVSDNHX-UHFFFAOYSA-N 166.176 1.405 0 1 ADAF C/C=C\C=C\C=C/C(=O)OC 14616828 TXBNJWACVBJFRS-UBXFYOHCSA-N 152.193 1.848 0 1 ADAF CN(C1CCCCC1)[C@H]1CNC(=O)C1 1911577336 YOTPSDVPRWELFD-SNVBAGLBSA-N 196.294 1.139 0 1 ADAF COc1ccc(C(C)C)cc(O)c1=O 13329102 ZYYHMKILZXXIBU-UHFFFAOYSA-N 194.230 1.884 0 1 ADAF Cc1cc(N2O[C@@H]3C=C[C@@H]2C3)no1 169356845 BWOJRANPNZQPAO-HTQZYQBOSA-N 178.191 1.432 0 1 ADAF Cc1occc(=O)c1C=CO 2356698538 AFMHCDNELHMGHI-UHFFFAOYSA-N 152.149 1.477 0 1 ADAF C1=CC2=CC=CC2=C1 64622638 GUVXZFRDPCKWEM-UHFFFAOYSA-N 102.136 1.979 0 1 ADAF in-vitro Nc1ccc2c(c1)CN=N2 1772582495 PYGRZRQDJSFQMI-UHFFFAOYSA-N 133.154 1.866 0 1 ADAF O=C1C[C@H](Sc2ccccc2F)N1 299866148 OMFNQVPITQEWRT-VIFPVBQESA-N 197.234 1.764 0 1 ADAF O=C1CC(=O)c2ccc(F)cc2O1 957650937 PGDXJWWSWUDCIZ-UHFFFAOYSA-N 180.134 1.318 0 1 ADAF N=Cc1cc2cnoc2[nH]1 2356284296 VPFOQQXVWXKHDH-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF Cc1nsc([C@@H]2CCCN(C)C2)n1 103276513 LJAAFSZJQOIEES-MRVPVSSYSA-N 197.307 1.656 0 1 ADAF O=C1NCc2ccccc2-n2cncc21 205863781 PZFSRPZRKQISBD-UHFFFAOYSA-N 199.213 1.116 0 3 ADAF C1C[C@@H]2[C@@H]3CNC[C@@H]3[C@@H]1[C@H]1C[C@@H]21 169331218 YTGWEXOSMYGVLX-XSOQRLTHSA-N 163.264 1.498 0 1 ADAF Cc1cncc2nc(C[C@H](C)O)[nH]c12 586892526 RLNYKHSVWFGGJI-ZETCQYMHSA-N 191.234 1.190 0 1 ADAF CC[C@@H](O)C=CC=CC=C[C@@H](C)O 2356347740 XYWIZKBAYUGFKM-GHMZBOCLSA-N 182.263 1.807 0 1 ADAF C[C@@H]1OC[C@@H](O)[C@@H]2[C@@H]1CC[C@H]2C 2356687306 LFXAFIUJAUHZPU-ZOZBQHSOSA-N 170.252 1.428 0 1 ADAF CC(=O)CCC1=CC(=O)OC1(C)C 15120832 OKCFVPQLGPDTCC-UHFFFAOYSA-N 182.219 1.617 0 1 ADAF Cc1nccnc1[C@H]1CN2CC[C@@H]1C2 26830430 WMCFLLCTDRRYDZ-ZJUUUORDSA-N 189.262 1.204 0 1 ADAF CC(=O)CCc1ccc(ON)cc1 238761582 LKURHJOMBPCSFW-UHFFFAOYSA-N 179.219 1.461 0 1 ADAF O=NCc1ncc(C(=O)O)s1 958048836 KGFGEDMIYLRIFW-UHFFFAOYSA-N 172.165 1.108 0 1 ADAF OC[C@@H]1C[C@@H]2C=CC[C@H](C1)C2 5566612 CKHDILYRGJQNMT-KXUCPTDWSA-N 152.237 1.971 0 1 ADAF CCCc1ncn2c(S)nncc12 29463737 ATOHGWQLBVCQDA-UHFFFAOYSA-N 194.263 1.366 0 1 ADAF N[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 115994347 CRGOACNDJXEJHP-SRQGCSHVSA-N 151.253 1.770 0 1 ADAF O=C(O)C1[C@H]2C[C@H]3C[C@@H]2C[C@@H]13 105480670 ZSYWUFVACVUMCK-IYWGXSQHSA-N 152.193 1.363 0 1 ADAF CC(C)[C@@]12C=C[C@](C)(O)[C@H]1C2 100778136 MSEVJTQZWWZGMP-UTLUCORTSA-N 152.237 1.970 0 1 ADAF endogenous,in-man Nc1ccc2[nH]cc([C@H](N)N=O)c2c1 957946636 FZJASQMNASBBLV-SECBINFHSA-N 190.206 1.474 0 1 ADAF CC(C)CCN1N=NC(=O)[C@H]1C 1772609581 UWJVDLYICXKWOJ-SSDOTTSWSA-N 169.228 1.630 0 1 ADAF CC(C)C=CCC(=O)O 2356813563 CIBMDQOEVWDTDT-UHFFFAOYSA-N 128.171 1.673 0 1 ADAF CC#C[C@H](CN)c1ccccc1 146453187 ABHWTVMTCHJTCY-LLVKDONJSA-N 159.232 1.752 0 1 ADAF Cn1cnc(CCc2ccccc2)n1 1633221 OFSNZQBCSDVITK-UHFFFAOYSA-N 187.246 1.600 0 1 ADAF CSc1nncc2c(C)nc(C)n12 29416991 OXCFZIBPAYAGLO-UHFFFAOYSA-N 194.263 1.463 0 1 ADAF C[C@@H]1O[C@H]1c1nc2ccnc(O)c2[nH]1 586917222 OENYPLYUAHMXNS-MHTLYPKNSA-N 191.190 1.123 0 1 ADAF CC1=C[C@@H](O)[C@@](O)(C(C)C)C=C1 2356288205 YFLPQUZICZNROE-ZJUUUORDSA-N 168.236 1.251 0 1 ADAF C[C@@H](O)CCCCCC=CC(=O)O 2356429681 DZBLNYYGAKHAOJ-SECBINFHSA-N 186.251 1.959 0 1 ADAF CC=C(C)[C@H](O)[C@H](C)[C@@H](O)C(C)C 2356538093 RBOXPRAUSNOGIX-VWYCJHECSA-N 186.295 1.967 0 1 ADAF Cc1noc([C@H]2CCCCN(C)C2)n1 26648988 GOMQSVGXJOMOBS-VIFPVBQESA-N 195.266 1.577 0 1 ADAF CN1C(=O)CCCN1c1ccccc1 28766608 XXWKRGHNNLRWJV-UHFFFAOYSA-N 190.246 1.660 0 1 ADAF C/C=C\CCc1nccnc1OC 26726889 HQXDBASKSLHWNE-ARJAWSKDSA-N 178.235 1.994 0 1 ADAF N[C@]12CC[C@H](C1)c1c(O)cccc1C2 27549232 KEQGWRINAFQXIE-SKDRFNHKSA-N 189.258 1.913 0 1 ADAF CCc1ccc([C@@H](N)N=O)cc1 957756800 QFUBTJJNDYTKRO-VIFPVBQESA-N 164.208 1.973 0 1 ADAF C[C@@H]1OC[C@H](O)[C@@H]2[C@@H]1CC[C@H]2C 2356687304 LFXAFIUJAUHZPU-KGDYZURWSA-N 170.252 1.428 0 1 ADAF CCCC/C=C\C1=C[C@](C)(O)OC1=O 14438760 DLESRUNXEOWSOI-JMEBYUIHSA-N 196.246 1.925 0 1 ADAF COCCC[C@H]1C(=O)O[C@H]2CCC[C@H]21 45167075 JFXYXYOSRNYUFD-AEJSXWLSSA-N 198.262 1.755 0 1 ADAF Cc1cc(C2C[C@H]3CC[C@H](C2)N3)on1 100994796 QAECXXSOMPJXSB-NXEZZACHSA-N 192.262 1.981 0 1 ADAF CC1=C[C@H]2C[C@@H](C1)O[C@@]2(C)CO 2356695623 OMWUOSNAHMXNQJ-AEJSXWLSSA-N 168.236 1.493 0 1 ADAF COc1cc(C)cc(O)c1CCO 2356845432 OEUOSMBXDAFURH-UHFFFAOYSA-N 182.219 1.244 0 1 ADAF CC1=CC[C@H]2[C@H](C)C(=O)C[C@@]12O 238753448 VPXAKEICIWYNGX-OYNCUSHFSA-N 166.220 1.293 0 1 ADAF O=C1CC[C@H]2[C@H]1[C@H]1C=C[C@@H]2C1 169315691 NDZKBCKGQBZZFM-IBCQBUCCSA-N 148.205 1.788 0 1 ADAF OCCc1nc2ccc(Cl)nc2[nH]1 586894360 AXFXOVJPLMZLLX-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF CC=CCC[C@H](O)C1=C(C)C(=O)OC1 2356545626 WGPOFWGOLKSEIR-JTQLQIEISA-N 196.246 1.577 0 1 ADAF CC1=CC[C@@H]2[C@H](C)CO[C@]12CO 14587406 FRJFTZREOBRUSS-SZEHBUNVSA-N 168.236 1.350 0 1 ADAF CC(C)=CCO[C@H]1C=C(C)C(=O)O1 1857548820 DPNUWVIUNBBMNX-SECBINFHSA-N 182.219 1.798 0 1 ADAF CC(=O)OCC=C(C)COC(C)=O 2356462256 LJPNEMAMFITRSO-UHFFFAOYSA-N 186.207 1.059 0 1 ADAF CC=C1C(=O)OCC[C@H]1CC(=O)OC 2356595598 NINSLWBFGHOXJY-ZETCQYMHSA-N 198.218 1.059 0 1 ADAF Cc1cncc([C@H]2CN3CC[C@@H]2C3)n1 26830513 RADOYUDOTJZTNO-ZJUUUORDSA-N 189.262 1.204 0 1 ADAF C[C@H]1C=C(CO)[C@@H]2COCC[C@H]12 95912078 WDYQWWXADKGRQL-SFGNSQDASA-N 168.236 1.208 0 1 ADAF biogenic,in-vitro N1=S=NS1 263614343 HGFWWXXKPBDJAH-UHFFFAOYSA-N 92.148 1.013 0 1 ADAF in-vitro N=Cc1n[nH]c2cocc12 2356284085 NKNMAONNSGPQSS-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC[C@H](C)C(NC=O)=C(O)O 69488755 XZDISROGMHFIFW-YFKPBYRVSA-N 159.185 1.064 0 1 ADAF endogenous,in-vitro CN1CCC=C(c2ccon2)C1 299869406 URBUMUJCBDKJGD-UHFFFAOYSA-N 164.208 1.394 0 1 ADAF CC[C@H](C)CON=O 5651391 SPPJRKXICASMOA-YFKPBYRVSA-N 117.148 1.731 0 1 ADAF CC(=O)O[C@H]1C[C@H]2C[C@H](C1)N(C)C2 100876736 FSBJEHDHWKZHJV-BBBLOLIVSA-N 183.251 1.032 0 1 ADAF CC(C)[C@H]1NC(=O)N2C(=O)CCC[C@@H]12 2356719911 LGBLJRRKJGMNEN-IONNQARKSA-N 196.250 1.115 0 1 ADAF N[C]1NC(c2ccccc2)=CS1 2356858035 YIXVIYYUDBPQJB-UHFFFAOYSA-N 177.252 1.727 0 1 ADAF CN1CC=C([C@H]2CCCN2C)CC1 27846438 FPYMUCXYWHQKRC-LLVKDONJSA-N 180.295 1.343 0 1 ADAF CCO[C@@H](O)c1cnn2ccccc12 98207944 PRBAQSLZJZOCSB-SNVBAGLBSA-N 192.218 1.362 0 1 ADAF in-vitro CC[C@H]1CSC(=O)N1 82052245 IWSJKRWKKMCFHE-BYPYZUCNSA-N 131.200 1.221 0 1 ADAF COc1c(C(C)C)ccc(O)cc1=O 238732739 BKHGMPIRDAIURF-UHFFFAOYSA-N 194.230 1.884 0 1 ADAF CC=Cc1cnc(C)cn1 2356764460 KFZIJPOISUVMAW-UHFFFAOYSA-N 134.182 1.818 0 1 ADAF CC(C)[C@]1(C)[C@H](O)C[C@](C)(O)[C@@H]1C 2356780174 NXNYUFOWZRFZQV-VLEAKVRGSA-N 186.295 1.800 0 1 ADAF CC=CC1=C([C@@H](O)C=CC)COC1=O 2356835476 KSFVDKYNCGJLQD-JTQLQIEISA-N 194.230 1.353 0 1 ADAF CN1CCC[C@@H]1COc1ccncc1 13652949 NXWSSMDCQHIARP-SNVBAGLBSA-N 192.262 1.555 0 1 ADAF COc1cc2cccc(O)c2[nH]c1=O 238785476 DPKKALTUCAWVPZ-UHFFFAOYSA-N 191.186 1.242 0 1 ADAF CCC=C1CCOC(=O)C1 2356518180 IICOUTFMDXRAQL-UHFFFAOYSA-N 140.182 1.660 0 1 ADAF CCCN1CCSC1=S 28817243 VYCYYKAFSBHUFF-UHFFFAOYSA-N 161.295 1.730 0 1 ADAF O=C1N[C@H]2[C@H]3C[C@H](c4ccccc43)[C@H]12 31723415 RFRBOHOGWXBOAB-RCWTZXSCSA-N 185.226 1.386 0 1 ADAF c1cnc(CCC2CC2)cn1 87722360 DBJXOCWQXWCVTA-UHFFFAOYSA-N 148.209 1.819 0 1 ADAF S=C(N1CCCCC1)n1ccnc1 473092026 RQQULLNZZMEGFK-UHFFFAOYSA-N 195.291 1.502 0 1 ADAF COc1cc2occc2cc1C(N)=O 473152670 VBQCMRHLMURRPU-UHFFFAOYSA-N 191.186 1.540 0 1 ADAF COC(C(=O)O)=C(O)c1ccccc1 2356872090 YOVKRULUNJAFON-UHFFFAOYSA-N 194.186 1.644 0 1 ADAF Cc1cnoc1/C=C1\CN2CC[C@@H]1C2 13802462 ZPXVZIVFMYAQOK-BZFUBLJMSA-N 190.246 1.702 0 1 ADAF CC(C)[C@@]12C=C[C@](C)(O)[C@@H]1C2 14766723 MSEVJTQZWWZGMP-GUBZILKMSA-N 152.237 1.970 0 1 ADAF endogenous,in-man c1nc2cc3c(cc2[nH]1)[C@H]1CNC[C@@H]3C1 28528542 SPAMUHJHVULSFR-OCAPTIKFSA-N 199.257 1.737 0 1 ADAF O=C1CS/C(=C/c2cccs2)N1 103234200 TXGNAPPWIVDEAT-XBXARRHUSA-N 197.284 1.910 0 1 ADAF C[C@H](CN1CC1)c1ccc(C=O)cc1 2356617433 CKHDCTFEBXDBKS-SNVBAGLBSA-N 189.258 1.918 0 1 ADAF CN1[C@H]2CC[C@@H]1[C@@H](c1ccnnc1)C2 3994222 CZOBPXOJOUBLHR-HBNTYKKESA-N 189.262 1.427 0 1 ADAF Clc1ccc([C@H]2C[C@@H]3NC[C@@H]32)cn1 6040324 UMECXVPVGNYXDP-HLTSFMKQSA-N 194.665 1.810 0 1 ADAF Cn1c(CN=O)[n+](C)c2ccccc21 169712993 RZHBBEVYNQDMJE-UHFFFAOYSA-N 190.226 1.269 0 1 ADAF C/C=C1\C(=O)OCC[C@@H]1CC(=O)OC 210971093 NINSLWBFGHOXJY-KVNNJZLQSA-N 198.218 1.059 0 1 ADAF O=C(O)C=CCC=CCCC(=O)O 2356815857 CWBCCTQPJIOFDR-UHFFFAOYSA-N 184.191 1.438 0 1 ADAF Fc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 6536623 DCJIJGZSYBOUGL-UTLUCORTSA-N 192.237 1.829 0 1 ADAF C1CN2C(=N1)C1C[C@H]3CC2C[C@H](C1)C3 169333804 AUACJSBMVQZOOZ-SAAXCQNUSA-N 190.290 1.909 0 1 ADAF Cc1ccc2c(c1)OS(=O)(=O)N=C2 1857582679 PLXYTMPRGUXNFW-UHFFFAOYSA-N 197.215 1.051 0 1 ADAF CCCCC(OC)OC 5819935 VMOZJXZMOQSSMH-UHFFFAOYSA-N 132.203 1.796 0 1 ADAF c1cnc2c(c1)[C@H]1CC[C@@H]2N1 28864693 CCTCPRSPWROPKQ-SFYZADRCSA-N 146.193 1.561 0 1 ADAF C[C@H]1[C@H]2S[C@H]([C@@H]1C)S2=O 257481074 MDLUYFYDCNUJHX-ZXXMMSQZSA-N 162.279 1.420 0 1 ADAF endogenous,in-man CC[C@H](O)c1nc2c(C)nccc2[nH]1 586900468 KHFVVAILEXLOQY-QMMMGPOBSA-N 191.234 1.710 0 1 ADAF N[C@H](COc1ccccc1F)N=O 957643987 WCCZEKARUZSRJS-QMMMGPOBSA-N 184.170 1.256 0 1 ADAF Oc1ccc2c(c1)C[C@@H]1CNC[C@H]2C1 28472255 UEUSVFILMLMQMI-WCBMZHEXSA-N 189.258 1.641 0 1 ADAF OCCC[C@H](F)CF 82131493 RQERSJLZOVDXSP-YFKPBYRVSA-N 124.130 1.067 0 1 ADAF S=C1CCCN2C=CSC2=N1 103027948 VMCVWWQVCDKGPT-UHFFFAOYSA-N 184.289 1.984 0 1 ADAF C[C@]12[C@@H](N)[C@H]3[C@H]4[C@H]5C[C@H]3[C@H]1[C@@H]5C[C@H]42 195034875 AGDMCMAFLKCRMK-ISNWGLCSSA-N 175.275 1.482 0 1 ADAF CSC[C@H](C)[C@H](CN)CC(=O)O 1857752550 GPFNJCNQNLGKEY-BQBZGAKWSA-N 191.296 1.035 0 1 ADAF CCCC[C@H](O)C1=C[N+](=O)CC=C1 199200116 DPSRLGMNDRBSQG-JTQLQIEISA-N 182.243 1.770 0 3 ADAF CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)N(C)C2 13446480 FSBJEHDHWKZHJV-AEJSXWLSSA-N 183.251 1.032 0 1 ADAF CC=CC=CC[C@@](O)(C=CC)CO 2356487116 OXRRGRAFJNBWTL-NSHDSACASA-N 182.263 1.808 0 1 ADAF N[C@H]1Oc2ccccc2[C@H](O)S1 12504068 DVFUKUONLVBBEH-SFYZADRCSA-N 183.232 1.045 0 1 ADAF in-vivo CCC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2C 26569184 TUIVYXUOOMYSLZ-KXUCPTDWSA-N 197.278 1.565 0 1 ADAF O=C1C[C@H]2C[C@@H](C[C@@]3(CO3)C2)[C@H]1F 299815770 WLRJSFXNNIUPSO-BKFJMODKSA-N 184.210 1.483 0 1 ADAF CC1=C[C@@H]2O[C@](C)(CO)[C@@H]2CC1 2356324441 ISXRVQJXJYHLGT-KXUCPTDWSA-N 168.236 1.493 0 1 ADAF CSCCC(NC(C)=O)=C(O)O 69488611 CIFBYMGLXGJNCV-UHFFFAOYSA-N 191.252 1.161 0 1 ADAF endogenous,in-vitro Cc1nccc2[nH]c(C[C@H](C)O)nc12 586894106 ZXNIJQSPQHIZGM-LURJTMIESA-N 191.234 1.190 0 1 ADAF Cn1c(O)cc2cc(CN)ccc21 957968166 FPHINDXIQBYRAF-UHFFFAOYSA-N 176.219 1.343 0 1 ADAF C[n+]1cccc2cc(F)ccc21 1772608916 RRCUUKCEVXBHAH-UHFFFAOYSA-N 162.187 1.803 0 1 ADAF N[C@@H](N=O)c1ccc(CN=O)cc1 957756817 RRIYCEMIPKTOAU-QMMMGPOBSA-N 179.179 1.677 0 1 ADAF Oc1cccc2c1COCC=C2 2356652023 LTOWGKVKEKOJKP-UHFFFAOYSA-N 162.188 1.936 0 1 ADAF CC(=O)O[C@H]1C[C@H](C)O[C@H](C)O1 13783168 PHMNXPYGVPEQSJ-APQOSEDMSA-N 174.196 1.047 0 1 ADAF CC1=CC[C@@H]2[C@H](C)C(=O)O[C@]12C 14413636 ORSRMFUEDMCTJU-QXFUBDJGSA-N 166.220 1.904 0 1 ADAF c1cc2c(cn1)[C@@H]1N3CCC1(CC3)C2 13491030 VDPRNOVYVHJOKQ-NSHDSACASA-N 186.258 1.775 0 1 ADAF N[C@H]1C[C@H]2C[C@@H]1c1cccc(O)c12 27549206 XJALCVYCPLFDSF-VDAHYXPESA-N 175.231 1.694 0 1 ADAF c1cc([C@@H]2C[C@H]3CC[C@@H]2N3)cnn1 40719148 NVXUDSHXCARICB-UTLUCORTSA-N 175.235 1.085 0 1 ADAF CCCP 59872922 NNOBHPBYUHDMQF-UHFFFAOYSA-N 76.079 1.272 0 1 ADAF in-vitro CCN[C@@]12CC[C@H](C1)C(C)(C)C2=O 102976913 OAJYRMXVFZZNSK-KCJUWKMLSA-N 181.279 1.744 0 1 ADAF O[C@@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@H]35 195518353 HPPCKQCWRBPJIB-ZFSBTHIMSA-N 162.232 1.125 0 1 ADAF C=CC=CC=C[C@H](O)[C@@H](C)O 2356569234 UFYPYMBVDNCACU-BDAKNGLRSA-N 154.209 1.027 0 1 ADAF CC=C(C)C(=O)OCC(=CC)C(=O)O 2356581846 MQFYOYGIGPVWSJ-UHFFFAOYSA-N 198.218 1.527 0 1 ADAF Cc1ccc([C@H](C)[C@@H](C)O)oc1=O 2356798928 SZVFNJKDIZEIMR-HTQZYQBOSA-N 182.219 1.433 0 1 ADAF CC(/C=C\C(N)=O)=C\[C@H](C)CC(=O)O 377853416 IMOQARKVTAXVLY-MZZZCIKWSA-N 197.234 1.085 0 1 ADAF N[C@H](N=O)c1cccc(C(=O)O)c1 957756662 GRPNYMLFXVIFTG-SSDOTTSWSA-N 180.163 1.109 0 1 ADAF C[C@H](O)CCCC=CC=CC(=O)O 2356716101 BUNUAXLBBKVLBE-VIFPVBQESA-N 184.235 1.735 0 1 ADAF O=C1CCC(Cl)=C[C@@H]2CCCN12 5600444 KTLZHGMICIFUTM-QMMMGPOBSA-N 185.654 1.894 0 1 ADAF Cc1[nH]n(-c2ccccn2)c(=O)c1C 34214540 NOPNDBIUYKYAIR-UHFFFAOYSA-N 189.218 1.177 0 1 ADAF C[C@@]12C[C@H]3OCC[C@]3(CCO1)O2 13380093 VDNOJCIJTVZCTC-IWSPIJDZSA-N 170.208 1.071 0 1 ADAF biogenic,in-vitro CCC[C@@H]1COC(=O)CCN1CCC 96085988 RAKAYJBOINMECV-SNVBAGLBSA-N 199.294 1.814 0 1 ADAF in-vitro C[C@]1(O)CC[C@@H]2CC(=O)O[C@]2(C)C1 169415305 HQSINGOZEKLUTA-FKTZTGRPSA-N 184.235 1.243 0 1 ADAF O=NN1CCN[C@H]1Cc1ccccc1 5855294 LESHZKDIUQJHEO-SNVBAGLBSA-N 191.234 1.142 0 1 ADAF C[C@@H]1C/C=C\[C@@H](O)CCCC(=O)O1 169364187 VKDMNNPYTXNZQZ-GSPJQOMYSA-N 184.235 1.409 0 1 ADAF C/C=C/SO 14679881 MJPOWQTYEJVYKF-NSCUHMNNSA-N 90.147 1.726 0 1 ADAF endogenous,in-man O=C1N[C@@H]2[C@H]3C[C@H](c4ccccc43)[C@H]12 17022129 RFRBOHOGWXBOAB-VPOLOUISSA-N 185.226 1.386 0 1 ADAF COc1ccc2c(c1)[C@@H]1C[C@@H](N)[C@@H]2C1 100681481 HDPGOTIARLPQNF-UPZJHPNMSA-N 189.258 1.997 0 1 ADAF O=NCc1nc(-c2ccncc2)no1 169713431 IZKQRHVRUBZQGB-UHFFFAOYSA-N 190.162 1.398 0 1 ADAF COC(=O)N[C@H]1C=CCC[C@H]1C(C)=O 8860562 WMPRJRDEQIXAKP-IUCAKERBSA-N 197.234 1.266 0 1 ADAF C[C@H]1CC[C@@H]2[C@@H](C)COC(=O)[C@H]12 13480060 LSRNBGXEEKNZHN-RBXMUDONSA-N 168.236 1.842 0 1 ADAF endogenous,in-man O=P(O)(O)[C@@H](F)c1ccccc1 13490362 PLXHCOZOUVXCTI-SSDOTTSWSA-N 190.110 1.832 0 1 ADAF C[C@H]1CC[C@@H](C)C12CCOC2=O 13734098 CQORSWAIFJDWPQ-JWHQNHQBSA-N 168.236 1.986 0 1 ADAF CC=CCC1=C(C[C@@H](C)O)C(=O)OC1 2356718281 PWZHEFFAUWAEMU-MRVPVSSYSA-N 196.246 1.577 0 1 ADAF C[C@@H]1CSC(=O)[C@@H]1C 2356735980 WUWLYWVZWNQEMF-RFZPGFLSSA-N 130.212 1.532 0 1 ADAF CCc1cc(C)cc2[n+]1CC=C2 1616889 WPZRRIHGQDIJJB-UHFFFAOYSA-N 160.240 1.872 0 1 ADAF C[C@H]1CC[C@H]2[C@H]1CN(C)C[C@@H]2CO 8552099 CRVXJVHSLVEDRI-ZDCRXTMVSA-N 183.295 1.203 0 1 ADAF biogenic,in-vitro C[C@@H]1[C@@H](C)[C@@H]2S[C@@H]1S2=O 100829305 MDLUYFYDCNUJHX-KVTDHHQDSA-N 162.279 1.420 0 1 ADAF endogenous,in-man COCC[C@@H]1CC=C[C@@H]1OC 103213379 MXPAJNUKFMCGDG-IUCAKERBSA-N 156.225 1.614 0 1 ADAF COc1ccc(O)c(C[C@@H](C)O)c1O 2356325528 PICCFCXWPQWOGZ-ZCFIWIBFSA-N 198.218 1.030 0 1 ADAF Cc1cc2c(c(=O)n1C)SCC2 1860210 RWQODWKLONPNAO-UHFFFAOYSA-N 181.260 1.342 0 1 ADAF CN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]21 27551162 ZWWUTJVKHKIVRC-KCJUWKMLSA-N 191.278 1.219 0 1 ADAF COc1ccc2c(c1)[C@H]1N[C@@H]1C2 100989742 FONOZADNCLFSBX-NXEZZACHSA-N 161.204 1.264 0 1 ADAF O=C1OC[C@@H]1CCc1ccccc1 138443957 LLORAFZAERPMHM-JTQLQIEISA-N 176.215 1.792 0 1 ADAF c1ncc(-c2cocn2)[nH]1 2356283055 BMLUZCOPJZUHHV-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF CC(C)=CC=C(CC(=O)O)C(=O)O 2356283974 JBOGAYSIPRNPPS-UHFFFAOYSA-N 184.191 1.438 0 1 ADAF O=C(O)[C@H]1C=CC(S)=CC1 101239763 MCNLMTOSWJUYRG-YFKPBYRVSA-N 156.206 1.461 0 1 ADAF C1=C(c2nc3cnncc3[nH]2)CCC1 586886110 ZTATZCFPIXZRAS-UHFFFAOYSA-N 186.218 1.920 0 1 ADAF Cc1cncc2nc(C[C@@H](C)O)[nH]c12 586892525 RLNYKHSVWFGGJI-SSDOTTSWSA-N 191.234 1.190 0 1 ADAF CCCC(=O)CC(=O)SC 56871184 ZDNKLHPYJPQAQL-UHFFFAOYSA-N 160.238 1.635 0 1 ADAF COC(=O)C12CC([C@@H]3C[C@@H]31)[C@@H]1C[C@H]12 195488932 TVNFRIGVJGPMLA-USAHFZFNSA-N 178.231 1.452 0 1 ADAF Oc1ncnc2c1-c1cccn1CC2 299818641 AGKYMAODIKREIE-UHFFFAOYSA-N 187.202 1.207 0 1 ADAF Cc1ccc(C[C@@H](N)N=O)cc1 957756812 RLIPELNVYOQTHV-VIFPVBQESA-N 164.208 1.589 0 1 ADAF CN(C1CCCCC1)[C@@H]1CNC(=O)C1 1911577335 YOTPSDVPRWELFD-JTQLQIEISA-N 196.294 1.139 0 1 ADAF C1=C(c2ccnnc2)[C@@H]2CC[C@H](C1)N2 26171113 XSDOMCAELAEHFH-ONGXEEELSA-N 187.246 1.384 0 1 ADAF Cc1coc(=O)c2c1CC[C@@H]2C 32166421 JRMIDKPHJPTJMM-LURJTMIESA-N 164.204 1.998 0 1 ADAF OCCc1nc2cncc(Cl)c2[nH]1 586894628 PJYGBXYZKZMEGR-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF CC1=C2C=C[CH]N2C=CN1C 2356870920 VINPQUJTIJRRRU-UHFFFAOYSA-N 147.201 1.668 0 1 ADAF CCN(C)CCOc1ccc(C)nc1 26150850 WPUSWWXLRXYABY-UHFFFAOYSA-N 194.278 1.721 0 1 ADAF C1=Cc2cc3c(cc2=C1)C=CC=3 64622636 WEMQMWWWCBYPOV-UHFFFAOYSA-N 152.196 1.301 0 1 ADAF in-vitro CCOc1cccc([C@H](N)N=O)c1 957756778 OTUXOXMAXYIJGA-SECBINFHSA-N 180.207 1.809 0 1 ADAF Cc1noc([C@H]2C[C@H]3CC[C@@H]2NC3)n1 26578956 BINAUEIHODVIRS-VGMNWLOBSA-N 193.250 1.234 0 1 ADAF CN(C)C1=NCCN1CC1CCCC1 36386684 OHKMGVKKFCGHNQ-UHFFFAOYSA-N 195.310 1.410 0 3 ADAF O[C@H]1OCc2cc(F)ccc21 28647759 WWIRCACZSQDYGX-QMMMGPOBSA-N 154.140 1.347 0 1 ADAF C[C@]1(CO)CCN2CCCC[C@@H]21 299865571 UHZNNABKWLVPEY-NXEZZACHSA-N 169.268 1.243 0 1 ADAF N=Cc1c[nH]c2cnoc12 2356284023 LESFHCQJZPXUQY-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF Cc1ccc(=S)n(O)c1 138423791 NYCMWBOOSPXSNB-UHFFFAOYSA-N 141.195 1.763 0 1 ADAF in-vitro C[C@@H](O)CCCC=CC=CC(=O)O 2356716100 BUNUAXLBBKVLBE-SECBINFHSA-N 184.235 1.735 0 1 ADAF OCC1=CC[C@@H](O)[C@H]2CCC[C@@H]12 40835767 ZYEYEDKYTDLEAN-LPEHRKFASA-N 168.236 1.086 0 1 ADAF Oc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 101029802 OIDZIVZCMGAXHN-YUMQZZPRSA-N 175.231 1.566 0 1 ADAF C=Cc1cc2o[nH]nc-2n1 2356308291 JYEBCVUKDHIXBQ-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF OC[C@H](O)c1cc2ccsc2cn1 1857579667 JCIHBVISWDMUIX-QMMMGPOBSA-N 195.243 1.322 0 1 ADAF Cc1[nH]ncc1[C@@H](N)c1ccccc1 95921492 LEVGFVRCRUTFFT-NSHDSACASA-N 187.246 1.766 0 1 ADAF CO[P@](=O)(O)[C@H](O)c1ccco1 103190572 JZALGAFLRXXIGT-LURJTMIESA-N 192.107 1.102 0 1 ADAF COc1cc2cc(N)[nH]c2cc1OC 103244974 ILAHFIYZKLZQOG-UHFFFAOYSA-N 192.218 1.767 0 1 ADAF COc1cc(O)c(C)c(=O)cc1OC 222677858 MXIXIYXASNOPJX-UHFFFAOYSA-N 196.202 1.078 0 1 ADAF C[C@@H](N)c1ccc2[nH]c(O)cc2c1 958572348 FUFKDGRSWSYOFU-ZCFIWIBFSA-N 176.219 1.893 0 1 ADAF CC1(C)CC(=CCO)C=C[C@H]1O 2356511818 OZMPRKSGMPJXGO-SECBINFHSA-N 168.236 1.252 0 1 ADAF CC1=CC=NN2C(=O)[C@H](C)[C@@H]2C1 6441868 ZYPOEMSYIBJTHU-SFYZADRCSA-N 164.208 1.169 0 1 ADAF C[C@H]1[C@@H]2C[C@@H](CC(=O)N2)C1(C)C 518327 QWRJNGSCBGJLPO-FXQIFTODSA-N 167.252 1.557 0 1 ADAF C[C@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C1 34276227 FGDINYRLQOKVQS-RBXMUDONSA-N 168.236 1.984 0 1 ADAF in-man CN[C@H]1C[C@@H]2O[C@@H]1c1ccccc12 100801355 ORIVPRRHLYANQH-GARJFASQSA-N 175.231 1.791 0 1 ADAF N=CNC(Cc1ccccc1)=C(O)O 100389337 ADTJUBBRUNUOOY-UHFFFAOYSA-N 192.218 1.711 0 1 ADAF endogenous,in-vitro CC1(C)OC(C)(C)C(NN)=C1N=O 111390729 DHLYLQRNNRKDLV-UHFFFAOYSA-N 185.227 1.015 0 3 ADAF CCCc1nc(C)n2c(O)nncc12 29462751 AEITWJYZYUJKCF-UHFFFAOYSA-N 192.222 1.091 0 1 ADAF Oc1nncc2nc(CC3CC3)[nH]c12 587960073 VOMYURNLEXBJKY-UHFFFAOYSA-N 190.206 1.011 0 1 ADAF CC1=CC[C@H]2[C@H](C)C(=O)O[C@@]12C 13307862 ORSRMFUEDMCTJU-NRPADANISA-N 166.220 1.904 0 1 ADAF biogenic,in-vitro CC1=CN2CCCC(=O)N=C2S1 653712790 MDLLGPGOWGJXTA-UHFFFAOYSA-N 182.248 1.573 0 1 ADAF CCC[C@@H](O)CCC=CC(=O)O 2356327455 ANOHTLNVRMZIMW-MRVPVSSYSA-N 172.224 1.568 0 1 ADAF O=C1[C@H]2CC[C@H](C2)[C@@H]2CCCCN12 13813563 OYRZEPIOIUDCDU-UTLUCORTSA-N 179.263 1.797 0 1 ADAF CN(C)CC[N+]1=CCc2ccccc21 49769772 YJCMFAZIOVDTLE-UHFFFAOYSA-N 189.282 1.519 0 1 ADAF in-vivo O=[N+]([O-])C(=Cc1ccccc1)[N+](=O)[O-] 64526967 FLHHXRRHNQZUGO-UHFFFAOYSA-N 194.146 1.538 0 1 ADAF CCc1cc([C@H](O)CNC)ccc1O 2356351052 OPQHESMJSURUMK-LLVKDONJSA-N 195.262 1.207 0 1 ADAF O=C(O)OC1CCCC1 34850006 AVOZEJJQAGFSRD-UHFFFAOYSA-N 130.143 1.624 0 1 ADAF in-vitro CC1=C2COC[C@H](C)[C@H]2C[C@@H]1O 70454427 ARNWFAZETRLOCG-IONOHQLYSA-N 168.236 1.350 0 1 ADAF biogenic,in-vitro CCCC[C@@H]1C[C@@H](O)[C@@H](C)C(=O)O1 2356700794 YZVWDUZYOLWOOP-IWSPIJDZSA-N 186.251 1.489 0 1 ADAF CC1=CC(=O)O[C@@H](C(C)(C)O)CC1 103290726 ICSVRXLISHBJRU-MRVPVSSYSA-N 184.235 1.409 0 1 ADAF O[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@@H]53 195518349 HPPCKQCWRBPJIB-GWWUHCDUSA-N 162.232 1.125 0 1 ADAF C[C@H]1CCC[C@@H](C)N1C[C@H](N)N=O 957691083 JOKSKLMZVHCBFL-HRDYMLBCSA-N 185.271 1.301 0 1 ADAF C[C@H]1C=C(CC[C@@H](C)O)C(=O)O1 2356717268 MOBABDZHHJLIFI-RQJHMYQMSA-N 170.208 1.019 0 1 ADAF O=c1cc2c3c(cccc3o1)CO2 15222038 RIGOYVWMVLJNNM-UHFFFAOYSA-N 174.155 1.685 0 1 ADAF Cc1cccnc1[C@@H](N)N=O 957756726 KOFHBRKTCNUWOK-ZETCQYMHSA-N 151.169 1.114 0 1 ADAF Cc1ccc2[nH]c(O)c(N)c2c1 957950247 UDIHVOIHXRBTDE-UHFFFAOYSA-N 162.192 1.764 0 1 ADAF CC[C@@H](O)CCc1ccc(C)c(=O)o1 2356796343 NDFJYZCPYCMSTJ-SECBINFHSA-N 196.246 1.652 0 1 ADAF S=C([C@H]1CCCN1)N1CCCC1 26675549 FJGIFFNQVAVZFF-MRVPVSSYSA-N 184.308 1.162 0 1 ADAF CC[C@@H]1O[C@@]2(C)OCC[C@H]1O2 100773212 CWTQYXSFDFSPQG-XLPZGREQSA-N 158.197 1.274 0 1 ADAF endogenous,in-man CCC=CC[C@@H](O)CCO 2356285826 QTHIKVMVWXLPKQ-MRVPVSSYSA-N 144.214 1.086 0 1 ADAF CO[C@]12C=C[C@H](CC1)C(C)(C)[C@@H]2O 31852838 VCNKUKSBEVXCPK-WCABBAIRSA-N 182.263 1.739 0 1 ADAF N=Cc1cc2o[nH]cc-2n1 2356283658 WKOFUNXITPLDLC-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF COC(=O)c1cncc2c1CC=C2C 14684951 GXXNJJSHWKAZDI-UHFFFAOYSA-N 189.214 1.828 0 1 ADAF CC(C)OC(=O)c1cccc(S)n1 28969137 QJUDBPJUUNCMKI-UHFFFAOYSA-N 197.259 1.936 0 1 ADAF CC(C)(O)[C@H]1C[C@H]2C=C[C@@H]1C2 71789809 AJWQZRWCWAFUNX-YIZRAAEISA-N 152.237 1.970 0 1 ADAF Cn1c(O)csc1=S 146861087 QIAPSDBJCUHEQG-UHFFFAOYSA-N 147.224 1.522 0 1 ADAF CN1[C@@H]2CC[C@@H]1[C@@H](c1ccnnc1)C2 169336206 CZOBPXOJOUBLHR-GMTAPVOTSA-N 189.262 1.427 0 1 ADAF C[C@@H]1C(=O)O[C@@H](C(C)(C)C)C[C@H]1O 2356692350 SNEBJSGHVJEGQQ-XLPZGREQSA-N 186.251 1.345 0 1 ADAF O=C1C=CC[C@H](/C=C/C(F)(F)F)O1 53294562 ZORGVQAZRWYRNP-BMMSZFGTSA-N 192.136 1.977 0 1 ADAF CC(C)CC(NC=N)=C(O)O 100389326 RSOPOJKOKZGWEG-UHFFFAOYSA-N 158.201 1.514 0 1 ADAF endogenous,in-vitro CCOC(=O)[C@H]1CC[C@@H]2CCCN21 2356669462 COAGHIPHGZGZTL-DTWKUNHWSA-N 183.251 1.176 0 1 ADAF C[C@H](O)c1cc2c(cc1O)COC2=O 2356721723 MVRQPBMJXSNAHE-YFKPBYRVSA-N 194.186 1.116 0 1 ADAF Cc1cn[n+]([O-])c2ccccc12 1693143 BOUMDIGPGFJRGZ-UHFFFAOYSA-N 160.176 1.177 0 1 ADAF c1cc[n+]2ccccc2c1 6095103 GUOHRXPYGSKUGT-UHFFFAOYSA-N 130.170 1.425 0 1 ADAF in-vitro C1=C(c2cnccn2)[C@@H]2CC[C@H](C1)N2 26170374 NJMBRPAGZQLUMU-WPRPVWTQSA-N 187.246 1.384 0 1 ADAF O=C(O)C(=O)CC1=CC=CCC1 62235297 YFTRWHCSHCKDRJ-UHFFFAOYSA-N 166.176 1.307 0 1 ADAF in-vitro C[C@H]1COC(NC(C2CC2)C2CC2)=N1 84671926 PNHRXBTZWMJDSC-ZETCQYMHSA-N 194.278 1.539 0 1 ADAF COc1ccc2c(c1)[C@H]1N[C@H]1C2 28006883 FONOZADNCLFSBX-VHSXEESVSA-N 161.204 1.264 0 1 ADAF NC(=O)c1cc(-c2ccncc2)c[nH]1 147562612 RGFDFMHUPCZVND-UHFFFAOYSA-N 187.202 1.176 0 1 ADAF N=Cc1noc2c[nH]cc12 2356434656 ZYAPVJYVSWGEGP-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CCOC(=O)[C@@H](C(C)=O)C1CC=CC1 1613159 KUQJHADCWCBFRL-JTQLQIEISA-N 196.246 1.721 0 1 ADAF CP1(=O)OCCCO1 6009853 SKEMFEUSYWGOKR-UHFFFAOYSA-N 136.087 1.246 0 1 ADAF O=C(O)OCc1ccccc1 5933548 NJAPCAIWQRPQPY-UHFFFAOYSA-N 152.149 1.881 0 1 ADAF in-vitro c1ccccc#1 100074360 KLYCPFXDDDMZNQ-UHFFFAOYSA-N 76.098 1.287 0 1 ADAF in-vitro Cc1c(-c2ccccc2)nnc[n+]1[O-] 169318574 XMSJDYFTIOMAQU-UHFFFAOYSA-N 187.202 1.085 0 1 ADAF C[C@@]12[C@@H](N)[C@H]3[C@H]4[C@@H]5C[C@H]3[C@H]1[C@@H]5C[C@H]42 169340692 AGDMCMAFLKCRMK-NRVQTYOSSA-N 175.275 1.482 0 1 ADAF CN1C=C/C(=C\N=O)C(F)=C1 207819825 GOIFAGYTACLHFG-GQCTYLIASA-N 154.144 1.907 0 1 ADAF N[C@H](N=O)c1cc(F)ccc1F 957636625 GAXATQIHCLFUJJ-SSDOTTSWSA-N 172.134 1.689 0 1 ADAF NC[C@H](NO)c1c[nH]c2ccccc12 71332435 OFCFFDDVCPRLSG-JTQLQIEISA-N 191.234 1.147 0 1 ADAF CCCCCC(=O)CCC(=O)CO 199620902 ZIPAJLAJDLJIGY-UHFFFAOYSA-N 186.251 1.477 0 1 ADAF Cc1ccc(/C=C/C(N)=O)cc1O 1857603752 XSZUQOYAJCLMJO-SNAWJCMRSA-N 177.203 1.199 0 1 ADAF CC=C(C[C@H](C)C(=O)O)C(=O)OC 2356794779 LKVFHXGKNJOTIV-LURJTMIESA-N 186.207 1.217 0 1 ADAF CN1CCC[C@@H]([C@@H]2CCCCN2C)C1 2356850660 PSDUESBLCUYLQP-NEPJUHHUSA-N 196.338 1.813 0 1 ADAF O=N/C=C1\C=CC=CN1CCC(=O)O 139440095 WYESWWQZQKMQGR-BQYQJAHWSA-N 194.190 1.454 0 1 ADAF COc1ccc([C@@H](N)N=O)cc1OC 957756750 MOFMVHGGHFFMBS-VIFPVBQESA-N 196.206 1.428 0 1 ADAF C[C@@H]1CN2CCNCc3cccc1c32 1911571815 ZTIQJDFNBLWERZ-SECBINFHSA-N 188.274 1.713 0 1 ADAF CC(C)CC(=O)[C@@]12C[C@@H]1COC2=O 2356615678 LCHBYUMMFJLPNF-GMSGAONNSA-N 182.219 1.165 0 1 ADAF CC(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2C 13779729 SEGNDTHRZAYKPQ-AEJSXWLSSA-N 183.251 1.175 0 1 ADAF O=c1oc(-c2ccccn2)ns1 117092501 SOQSNWYFTJVMAF-UHFFFAOYSA-N 180.188 1.158 0 1 ADAF COc1cccc2c1[C@@H](O)C[C@H](C)O2 2356324409 IKMJJUOTBFIXHX-YUMQZZPRSA-N 194.230 1.900 0 1 ADAF CCCC=CCOC=O 2356417168 SLWYMCAVYPZTRN-UHFFFAOYSA-N 128.171 1.516 0 1 ADAF C[C@@H](O)c1cc2c(cc1O)COC2=O 2356721722 MVRQPBMJXSNAHE-RXMQYKEDSA-N 194.186 1.116 0 1 ADAF C[C@H]1CC[C@H]2[C@H]1C(=O)OC[C@@H]2C 15044957 LSRNBGXEEKNZHN-MAUMQABQSA-N 168.236 1.842 0 1 ADAF CS(=O)(=O)C(=N)Oc1ccccc1 64625098 RZZRZVZUZXLYKU-UHFFFAOYSA-N 199.231 1.045 0 1 ADAF in-vitro Fc1ccc2[nH]nnc2c1F 78019879 LQDBLQVSGVTZSP-UHFFFAOYSA-N 155.107 1.236 0 1 ADAF CC1=[N+]([O-])[C@H]2CCCC[C@H]2[N+]([O-])=C1C 169308455 GVQITOMIIWGZEP-AOOOYVTPSA-N 196.250 1.254 0 1 ADAF NCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 169363119 DGCFRHFPJKCHTG-UXGOBAPMSA-N 195.306 1.522 0 1 ADAF CCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 218865394 WQLMRKLWOQAVAU-MGRRSFKLSA-N 170.208 1.019 0 1 ADAF Cc1cc(C)c(C(=O)O)c(N)c1O 1618278 UFBPBVLZFSWYOH-UHFFFAOYSA-N 181.191 1.289 0 1 ADAF CCOC(=O)C1=CCCN(C(C)C)C1 27639732 IRLZTWAZBFFBMI-UHFFFAOYSA-N 197.278 1.590 0 1 ADAF CC(=CCO)c1ccc(C)c(=O)o1 2356511019 VAFOLTKCMXTVQD-UHFFFAOYSA-N 180.203 1.344 0 1 ADAF CC(=O)SC(C)SC(C)=O 15204642 LYDNSJZGZJIMLH-UHFFFAOYSA-N 178.278 1.892 0 1 ADAF endogenous,in-man N[C@@H](N=O)c1nccc2ccccc12 958538210 SKWHCYPLCGMZHW-JTQLQIEISA-N 187.202 1.959 0 1 ADAF Cc1cc([C@H]2CC[C@H]3CC[C@@H]2N3)on1 29469968 OBXPPKAMRJPOCT-GUBZILKMSA-N 192.262 1.981 0 1 ADAF COCc1cc([C@H]2CCCN2C)on1 27517910 RNUCFJAUNPLEFL-SECBINFHSA-N 196.250 1.588 0 1 ADAF CCCCN1CCN=C1CN=O 169726208 KOSZXRMSFHWQDV-UHFFFAOYSA-N 169.228 1.267 0 1 ADAF Cc1ccc(OC[C@@H](N)N=O)cc1 957756665 GRVVLXKEMAYRBI-VIFPVBQESA-N 180.207 1.425 0 1 ADAF C1=C(c2cccnc2)[C@@H]2CC[C@H]1N2 73224261 QVBQUTFORMWQMO-KOLCDFICSA-N 172.231 1.599 0 1 ADAF c1nc2cc3c(cc2[nH]1)[C@@H]1CNC[C@@H]3C1 100174276 SPAMUHJHVULSFR-YUMQZZPRSA-N 199.257 1.737 0 1 ADAF O=CN1CCCC[C@H]1[C@@H]1C=NCC1 238764384 GGZVJPRZONQVPC-UWVGGRQHSA-N 180.251 1.088 0 1 ADAF C[n+]1ccc2c(c1)[nH]c1c(O)cccc12 14445271 KBJOWLXMHIWJCM-UHFFFAOYSA-O 199.233 1.851 0 1 ADAF CCCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2 26569180 XRZNGMKTXPZHBE-UTLUCORTSA-N 197.278 1.613 0 1 ADAF C/C=C\C=C=C=C1C=CC(=O)O1 238734341 WZZUOQXBOCJTDQ-VMALSYGPSA-N 160.172 1.870 0 1 ADAF C[C@@H]1C(=O)O[C@H]2C[C@H](C)CC[C@@H]21 34276223 FGDINYRLQOKVQS-XAVMHZPKSA-N 168.236 1.984 0 1 ADAF endogenous,in-man CCc1cc(OC)c(C)c(=O)o1 38916149 HNMQDFMUEKXHGH-UHFFFAOYSA-N 168.192 1.519 0 1 ADAF N[C@@H](N=O)c1cccc([C@H](N)N=O)c1 957756756 NBCOUDILPFKBLR-OCAPTIKFSA-N 194.194 1.134 0 1 ADAF O=Nc1ccc2[nH]ccn12 2356458542 NDJLFXJIXBMQIQ-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF CC1(C)CN=C(Nc2cccnc2)N1 13724906 JJGMSSXTGUXIOB-UHFFFAOYSA-N 190.250 1.231 0 1 ADAF NCC12C[C@@H]3CC1C[C@@H](C3)C2 40379069 WSOOPHBNNKGWGN-BQKDNTBBSA-N 151.253 1.771 0 1 ADAF N[C@H](N=O)c1cccs1 958026608 ZUJZGQRATLSZSW-RXMQYKEDSA-N 142.183 1.472 0 1 ADAF CN1CCC[C@H]1COc1ccncc1 13652950 NXWSSMDCQHIARP-JTQLQIEISA-N 192.262 1.555 0 1 ADAF CC(C)Cc1cncc(N(C)C)n1 26673225 WHQIVBAMMQRQDH-UHFFFAOYSA-N 179.267 1.741 0 1 ADAF Nc1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1 28113915 NGZSDCWNZXUZGG-MXWKQRLJSA-N 189.262 1.272 0 1 ADAF C[C@H]1[C@H]2CC[C@@H](C2)[C@@]1(C)O 100781686 DXAQHKPBQZSMSM-JBDRJPRFSA-N 140.226 1.803 0 1 ADAF endogenous,in-man CCOC(=O)[C@@]12[C@H]3CC[C@@H]1CC(=O)[C@@H]32 139700800 AUDPPLJGEFKHCK-YRCORFKGSA-N 194.230 1.165 0 1 ADAF C1CN2C(=N1)C1C[C@H]3CC2C[C@@H](C1)C3 169333806 AUACJSBMVQZOOZ-IXBNRNDTSA-N 190.290 1.909 0 1 ADAF O=C(O)c1cccc2cc(O)[nH]c12 230482145 NCJJZUWRIIRNRF-UHFFFAOYSA-N 177.159 1.572 0 1 ADAF CO[C@]1(C)SCCC1=O 32163935 FCDCVDDFZHJGKZ-ZCFIWIBFSA-N 146.211 1.055 0 1 ADAF endogenous,in-man C[C@H](CCOc1cnccn1)N(C)C 95596041 RQNVFRQAQKESBK-SECBINFHSA-N 195.266 1.196 0 1 ADAF CCC12CC3C[C@](O)(C1)C[C@](O)(C3)C2 100499240 UBZYZZAIOTYCAB-QQFIATSDSA-N 196.290 1.843 0 1 ADAF C[C@@H]1C=C(O)CC1 116796994 FRDPVMYBYHTZNL-YFKPBYRVSA-N 98.145 1.858 0 1 ADAF in-vitro CC=C[C@@H](O)[C@H](C)C=CC(=O)O 2356324303 PZWFKAARULQPBT-HTQZYQBOSA-N 170.208 1.200 0 1 ADAF CCC=C1C=N[C@@H](C(=O)O)C1 2356699824 KTLGOFUVPVQNON-SSDOTTSWSA-N 153.181 1.251 0 1 ADAF OC[C@H]1C[C@@H]2C=CC[C@@H](C2)C1 1618176 CKHDILYRGJQNMT-UTLUCORTSA-N 152.237 1.971 0 1 ADAF O=CN(O)CCCc1ccccc1 14976915 QPOHGXYNCHVSMF-UHFFFAOYSA-N 179.219 1.467 0 1 ADAF c1cncc([C@@H]2C3CCN2CC3)c1 13491029 PHXZTDLBLWHZEJ-NSHDSACASA-N 174.247 1.848 0 1 ADAF N=Cc1cc2ncoc2[nH]1 2356283731 ZBVUQTFLLWIJFP-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF O=Nc1cc2[nH]ccn2c1 2356284000 KBYJCHIHMQJACR-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF C=CC=C(C=CN)C[C@@H](C)C(=O)O 2356745552 JYPZUKBTDPOQHK-MRVPVSSYSA-N 181.235 1.682 0 1 ADAF Cc1ccc(O)c2c1CCOC2=O 1857564729 SUYBYLWNIBNBAG-UHFFFAOYSA-N 178.187 1.414 0 1 ADAF CC=C[C@H]1OCCC[C@H]1O 2356785830 XSTOPEZGXYZSDC-HTQZYQBOSA-N 142.198 1.102 0 1 ADAF CCCC(F)(CCC)C(N)=O 8598 YKXABYKRFIUJJG-UHFFFAOYSA-N 161.220 1.780 0 1 ADAF Cc1cccc(OP(=O)(O)O)c1 13441015 GZELFOWMRSGSTI-UHFFFAOYSA-N 188.119 1.467 0 1 ADAF Cc1nsc(CN=O)n1 169728552 SVXDDRLUPQMLTP-UHFFFAOYSA-N 143.171 1.113 0 1 ADAF CN1C=CN(CCF)/C1=C/N=O 209133373 DSZQUSGKWFWZMC-VOTSOKGWSA-N 171.175 1.240 0 1 ADAF C=CC=C[C@@H]1OC[C@](O)(CCC)[C@@H]1O 2356392005 LGVYGWVIDSBECZ-HBNTYKKESA-N 198.262 1.020 0 1 ADAF CC1(C)Cc2nc(N)c(=O)sc2C1 4167137 UPMIHQPPXAMUBT-UHFFFAOYSA-N 196.275 1.210 0 3 ADAF CN1C[C@@H]2C[C@@]2(c2ccccc2)C1 169344740 BRRQVOUOKJMALO-RYUDHWBXSA-N 173.259 1.890 0 1 ADAF O=NN1[C@H]2C[C@H](O)[C@@H]1c1ccccc12 38234827 VBVGBWNXEVIAOH-GUBZILKMSA-N 190.202 1.530 0 1 ADAF C[C@@]12[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]([C@H]35)[C@@H]1N)[C@@H]42 169340695 AGDMCMAFLKCRMK-CLFGGPSVSA-N 175.275 1.482 0 1 ADAF CC[C@H]1O[C@H](C)Cc2[nH]nc(O)c21 95569411 QVYSJMSWVJJUEI-IYSWYEEDSA-N 182.223 1.528 0 3 ADAF Cc1cc(-c2ccccn2)nnc1O 1038926 KJOMIGUDYPOUQW-UHFFFAOYSA-N 187.202 1.553 0 1 ADAF c1cc2c(cn1)[C@H]1N3CCC1(CC3)C2 13491031 VDPRNOVYVHJOKQ-LLVKDONJSA-N 186.258 1.775 0 1 ADAF C[C@H]1CC[C@H](C)C12CCOC2=O 13734095 CQORSWAIFJDWPQ-YUMQZZPRSA-N 168.236 1.986 0 1 ADAF in-vivo COc1cccc2c1[C@H]1C[C@@H]2C[C@H]1N 26289866 RYBZYYNHNNJNNT-FKTZTGRPSA-N 189.258 1.997 0 1 ADAF C1=C(c2cccnc2)[C@H]2CC[C@H]1N2 102924723 QVBQUTFORMWQMO-MWLCHTKSSA-N 172.231 1.599 0 1 ADAF CCCC1=CC(=CC[C@@H](C)O)OC1=O 2356799068 TYBSHRBWMSUCMG-MRVPVSSYSA-N 196.246 1.925 0 1 ADAF COC(=N)c1cccc(C(=N)OC)n1 26384243 KTYMELDRMZXNRH-UHFFFAOYSA-N 193.206 1.025 0 1 ADAF C[C@@H]1CC[C@@H](C)C12CCOC2=O 26719131 CQORSWAIFJDWPQ-HTQZYQBOSA-N 168.236 1.986 0 1 ADAF in-vivo CC(C)C[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618088 ODKYFEYTVOPOOV-RNFRBKRXSA-N 186.207 1.049 0 1 ADAF endogenous,in-man CC(C)[C@]12C=C[C@@](C)(O)[C@@H]1C2 230080068 MSEVJTQZWWZGMP-IVZWLZJFSA-N 152.237 1.970 0 1 ADAF endogenous,in-man CCC/C=C/C=C/C(=O)NCC(=O)O 1561528159 FAVDPDFBBBQJQW-YTXTXJHMSA-N 197.234 1.100 0 1 ADAF CC=CC=C1C=C[C@H]2NCCC[C@]12O 2356785509 AHOGYJASUMLRRS-NEPJUHHUSA-N 191.274 1.542 0 1 ADAF Cc1cc([C@@H]2[C@@H](C)CCN2C)on1 26404830 NQBSDQBRFVMGNX-XVKPBYJWSA-N 180.251 1.996 0 1 ADAF O=Nn1ccc2[nH]ccc21 2356315349 PSALBTPWGJBNQO-UHFFFAOYSA-N 135.126 1.499 0 1 ADAF Cc1scnc1CCOC=O 95618234 CPIWIFHDFQMGKR-UHFFFAOYSA-N 171.221 1.167 0 1 ADAF endogenous,in-man CC1=CC[C@H]2[C@@H]3CO[C@H](O3)C(=O)[C@@H]2C1 100149621 HDBHANIRFZRXAB-SDNRWEOFSA-N 194.230 1.283 0 1 ADAF CC(=O)OCCCc1ncccc1C 169332988 MRIGPGKUJNQHAI-UHFFFAOYSA-N 193.246 1.886 0 1 ADAF OCc1nccc2[nH]ccc12 21020023 VFXBRYJIFOOGTG-UHFFFAOYSA-N 148.165 1.055 0 1 ADAF CC(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 100227312 MDIDMOWWLBGYPG-IUCAKERBSA-N 183.251 1.175 0 1 ADAF in-vitro CCCCC(=O)[P@@](=O)(O)OC 169325380 QBRZPOQPTXFBTN-UHFFFAOYSA-N 180.140 1.535 0 1 ADAF CCCN(O)c1ccccn1 73196095 FINVLZDNIYJHSZ-UHFFFAOYSA-N 152.197 1.687 0 1 ADAF OC1=CN=COc2ccccc21 1630149 JQHLFKBQDXRCFU-UHFFFAOYSA-N 161.160 1.964 0 1 ADAF N[C@@H](N=O)c1ccccc1[C@H](N)N=O 957756640 FGIVJADZZKFWQZ-OCAPTIKFSA-N 194.194 1.134 0 1 ADAF CCn1c(O)c(N)c2ccccc21 957968183 WCYPERWYMGOIEL-UHFFFAOYSA-N 176.219 1.949 0 1 ADAF CCCCCN1CCCC(=O)N1 28766869 TUHATZNCAANVKE-UHFFFAOYSA-N 170.256 1.304 0 1 ADAF C/C=C/c1cccc(=O)o1 85553077 IMJOSRPWZSPQMC-DUXPYHPUSA-N 136.150 1.673 0 1 ADAF C[C@@]12[C@H]3C(=O)C[C@]1(C)CC(=O)[C@H]32 102947405 ULHYKDOPGVYDCC-FIRGSJFUSA-N 164.204 1.191 0 1 ADAF CC[n+]1cc(CO)c2c(c1)[C@@H](C)CC2 238760485 XAOARUZESXFVRZ-VIFPVBQESA-N 192.282 1.536 0 1 ADAF COC(=O)C1=CC=C(C(C)(C)O)CC1 238774178 RLUKXCKTNBMDFN-UHFFFAOYSA-N 196.246 1.577 0 1 ADAF CCOC(=O)[C@]12[C@H]3C(=O)C[C@H]1CC[C@H]32 102937889 AUDPPLJGEFKHCK-LUQPRHOASA-N 194.230 1.165 0 1 ADAF CC(C)CCN1CCN=C1N(C)C 36386680 JQFXGOKNJVWUFS-UHFFFAOYSA-N 183.299 1.266 0 3 ADAF Sc1[nH]ccc2ncnc1-2 100785783 JKDNLVRKUCJJNW-UHFFFAOYSA-N 151.194 1.198 0 1 ADAF CC(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C 100897115 MDIDMOWWLBGYPG-ILWJIGKKSA-N 183.251 1.175 0 1 ADAF in-vitro C[C@]1(O)CC[C@@H]2CC(=O)O[C@@]2(C)C1 169415317 HQSINGOZEKLUTA-JEZHCXPESA-N 184.235 1.243 0 1 ADAF C=Cn1nc2ccnc-2o1 2356663712 SAXJNAIWMDEXQZ-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF CN(C)[C@@H]1CCCCC=CC(=O)NC1 263591112 BMTGLNIPZKSQPM-SNVBAGLBSA-N 196.294 1.163 0 3 ADAF C[C@@H]1CC[C@@H](O)/C=C/C=C/C(=O)O1 169364011 SEURXENDYJJSDO-TUXQOAOOSA-N 182.219 1.185 0 1 ADAF CC[C@H](O)C=CC=CC=C[C@H](C)O 2356347744 XYWIZKBAYUGFKM-QWRGUYRKSA-N 182.263 1.807 0 1 ADAF CCCC1=C[C@H](CCO)OC1=O 2356719680 DSNQYUGROAYCIH-QMMMGPOBSA-N 170.208 1.021 0 1 ADAF C[C@H]1C=C[C@H](C)[C@@H](C(=O)O)[C@H]1C(=O)O 4566530 CSNFONFXEJPFQA-DKXJUACHSA-N 198.218 1.230 0 1 ADAF CO[C@H]1CC2(CCN(C)CC2)O[C@H]1C 13741186 FXIOLNATUCENGS-UWVGGRQHSA-N 199.294 1.275 0 1 ADAF CCO[C@H]1OC(=O)C(Cl)=C1Cl 140090175 NREPTDJVELVNOU-LURJTMIESA-N 197.017 1.595 0 1 ADAF CC(C)Cc1ncc2n(c1=O)CCC2 2356810045 AVIMCWMLFNLXJX-UHFFFAOYSA-N 192.262 1.388 0 1 ADAF CC1=C[C@H]2OC[C@@](C)(O)[C@H]2CC1 238773893 XLQJEYSOWSYVFS-IVZWLZJFSA-N 168.236 1.493 0 1 ADAF N[C@H](N=O)c1ccc(O)cc1 957756635 FEAVROYTDZWFTH-SSDOTTSWSA-N 152.153 1.116 0 1 ADAF COC(OC)C(Cl)(Cl)Cl 14769771 PDUDJCMHIBRVGF-UHFFFAOYSA-N 193.457 1.976 0 1 ADAF C=C/C=C/[C@@]1(C)SC(=O)[C@@H](C)C1=O 37890989 BRCKKJBTFUMGCJ-OXYHUZHXSA-N 196.271 1.966 0 1 ADAF O=C(O)[C@@]12C=C[C@H](CC1)C2 100440990 LMJVDYDHTWAXDL-SVRRBLITSA-N 138.166 1.427 0 1 ADAF C[C@H]1[C@@H](C)[C@@H]2S[C@@H]1S2=O 100829303 MDLUYFYDCNUJHX-TUZDARLDSA-N 162.279 1.420 0 1 ADAF endogenous,in-man CC1(C)[C@@H]2CCC(=O)[C@@H]1C[C@H]2O 254239130 YIQLJMHABDPHNX-BKPPORCPSA-N 168.236 1.373 0 1 ADAF C[C@H]1[C@H](C)[C@H]2S[C@H]1S2=O 257481072 MDLUYFYDCNUJHX-BXKVDMCESA-N 162.279 1.420 0 1 ADAF endogenous,in-man C=Cn1onc2cncc1-2 2356752291 WOMWWQSMWBUZME-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF Fc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28526642 HXLVTGLHDULKSB-JGVFFNPUSA-N 177.222 2.000 0 1 ADAF S=C1SC[C@H]2CCCN12 1620242 WDPQMHSMDSUSGJ-RXMQYKEDSA-N 159.279 1.483 0 1 ADAF CC1=C(C)[C@H]2C[C@@H]1C[C@@H]2O 15119522 BRMSNMZILBBMIX-HLTSFMKQSA-N 138.210 1.724 0 1 ADAF endogenous,in-man c1ccc2c(c1)C[C@H]1CNC[C@@H]2C1 28476848 PKAUAOBCDVMNHY-KOLCDFICSA-N 173.259 1.936 0 1 ADAF CO[C@@]1(C)SCCC1=O 32163933 FCDCVDDFZHJGKZ-LURJTMIESA-N 146.211 1.055 0 1 ADAF endogenous,in-man Cc1nnc2oc(O)c(C)c(C)c1-2 101617068 FAAPTFZIHOGZNB-UHFFFAOYSA-N 178.191 1.805 0 1 ADAF CCO[C@@H]1C=C[C@@H]2CC[C@H]21 2356329152 VIFJCKJDUKYPNS-DJLDLDEBSA-N 138.210 1.988 0 1 ADAF O=C1OCC2(CO1)C[C@@H]1C=C[C@H]2C1 1642089 HBXYDGAJYSCVRY-SFYZADRCSA-N 180.203 1.736 0 1 ADAF CC1=CC[C@H](C(C)(C)O)C[C@@H]1OC=O 29042703 VMMLHOOTMCJRIT-UWVGGRQHSA-N 198.262 1.655 0 1 ADAF C[C@@H]1OC(=O)[C@@H](n2cccc2)[C@@H]1C 2356608684 FQOZVPSDBMEZFP-VGMNWLOBSA-N 179.219 1.611 0 1 ADAF NC(=O)c1oncc1-c1ccccc1 1857749254 ALMMAJKYQVWJLB-UHFFFAOYSA-N 188.186 1.441 0 1 ADAF COc1cccc2c1[C@@H]1C[C@H](N)[C@@H]2C1 169366468 RVEWUKRGIUXYFV-SFGNSQDASA-N 189.258 1.997 0 1 ADAF CCO[C@H](C)c1cnccn1 206910088 JLQHDMISJWRNMO-SSDOTTSWSA-N 152.197 1.574 0 1 ADAF CS[C@@H](C)C[C@H](CN)CC(=O)O 1857637468 MSBBEWFKFWYSOT-BQBZGAKWSA-N 191.296 1.178 0 1 ADAF CC1=C2C(=O)OC[C@@H](C)[C@H]2CC1 14613108 BDXDSAWGUGHUQP-HTQZYQBOSA-N 166.220 1.906 0 1 ADAF CC(=CC=CC(C)(C)O)C(=O)O 2356425341 DIGXYNABEMPJKO-UHFFFAOYSA-N 170.208 1.344 0 1 ADAF COc1cc(C(C)=CCO)oc(=O)c1 2356441440 RZFRDPQVYPLNIF-UHFFFAOYSA-N 196.202 1.044 0 1 ADAF CC1=CC[C@@H]2[C@@H](C)C(=O)C[C@@]12O 2356490072 VPXAKEICIWYNGX-NQMVMOMDSA-N 166.220 1.293 0 1 ADAF Fc1ccccc1OCC1=NCCO1 40973637 OODHIQKDEIOIOH-UHFFFAOYSA-N 195.193 1.633 0 1 ADAF C1=CCN2CCN3CC=CC=C3C2=C1 2356834894 KFNHDNVAWRZPRO-UHFFFAOYSA-N 186.258 1.511 0 1 ADAF O=C1CC[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]12 105131927 NDZKBCKGQBZZFM-DQUBFYRCSA-N 148.205 1.788 0 1 ADAF O=C1OCCC1=CN1CCCCC1 1857626346 GQMPSBUXNPJJDP-UHFFFAOYSA-N 181.235 1.303 0 1 ADAF CC(C)[C@H]1NC(=O)N2C(=O)CCC[C@H]12 2356719912 LGBLJRRKJGMNEN-VXNVDRBHSA-N 196.250 1.115 0 1 ADAF c1ccc(-c2ccn3ncnc3n2)cc1 34732064 MFOQUKZDRUEWGE-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF CN(C)CC1=CC(C)(C)N([O])C1(C)C 102056749 ZVYLQRHSRRTRMP-UHFFFAOYSA-N 197.302 1.693 0 1 ADAF CC=CC1=C(C=CCCO)COC1=O 2356554342 UWSSRVLAQDZZLE-UHFFFAOYSA-N 194.230 1.355 0 1 ADAF Cl[C@H]1CNCCN1c1ccccc1 114977788 JQQKTEXFNXKDIQ-SNVBAGLBSA-N 196.681 1.661 0 1 ADAF O=C(O)C1=C[C@@H](c2ccccc2)ON1 202323066 JBXDZWLGXJWDIM-VIFPVBQESA-N 191.186 1.231 0 1 ADAF c1nncc2[nH]c(CC3CC3)nc12 587964002 XRFIBNPJKGRLPD-UHFFFAOYSA-N 174.207 1.305 0 1 ADAF C=Cc1ccc2c(c1)no[n+]2[O-] 28648384 GKNVFPVYBLRESP-UHFFFAOYSA-N 162.148 1.104 0 1 ADAF NC12C[C@H]3CC(C[C@@H](C3)C1)O2 101414940 ZZLQURFGCICSRP-PZYMCFGQSA-N 153.225 1.250 0 1 ADAF CC1(C)O[C@]2(C)CC[C@H]1C(=O)O2 1653467 STDACQJNAMJPHU-IMTBSYHQSA-N 170.208 1.465 0 1 ADAF CCC1=CC=C[C@@H](C(=O)O)C1 26266498 NNEOAWTZIZSPIE-MRVPVSSYSA-N 152.193 1.984 0 1 ADAF N[C@H]1[C@@H]2CC[C@@H]1c1c(O)cccc12 100698727 YDBIMCUNUPTQML-XLDPMVHQSA-N 175.231 1.694 0 1 ADAF CC=CC=C(COC(C)=O)C(=O)O 2356420617 IIOKXVSQSQLJMO-UHFFFAOYSA-N 184.191 1.137 0 1 ADAF Cc1cc(N)nc(C[C@@H](C)[18F])c1 100084176 MBHRCNFCHFHUKZ-MNBOVWEWSA-N 167.218 1.873 0 1 ADAF C=[S@@](C)(O)=Nc1ccccc1N 957902472 OKOSFTASEZKAFS-LBPRGKRZSA-N 184.264 1.773 0 1 ADAF Cc1c(O)[nH]c2ccc(N)cc12 957950253 XBCRDECRGHJCJG-UHFFFAOYSA-N 162.192 1.764 0 1 ADAF CC(=CC[C@@H]1C[C@@H](C)OC1=O)CO 2356452012 ADBMMOURWGZZKA-RKDXNWHRSA-N 184.235 1.267 0 1 ADAF C=Cc1[nH]cc2nnoc12 2356702543 JGGAIEBDCMQHTH-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF C[C@H]1CC[C@@H]2[C@@H](CO)CN(C)C[C@H]12 899691 CRVXJVHSLVEDRI-LNFKQOIKSA-N 183.295 1.203 0 1 ADAF in-vitro [O-][n+]1cc(NO)cc2ccccc21 26570172 YDJWLPQPMUCFNR-UHFFFAOYSA-N 176.175 1.274 0 1 ADAF Sc1cnnn1Cc1ccccc1 100972076 ASCMVOAPFZWGEM-UHFFFAOYSA-N 191.259 1.615 0 1 ADAF CCOCN1C=CN(C)/C1=C\N=O 148204227 UMLBRIIKPQMRIO-SOFGYWHQSA-N 183.211 1.264 0 1 ADAF Oc1nncc2nc(C3CCC3)[nH]c12 586883703 FUAWKIFGHKDYDH-UHFFFAOYSA-N 190.206 1.326 0 1 ADAF C[C@]1(CC(F)(F)F)COC(=O)C1 1857617844 BQNJNIQYNKQGRZ-LURJTMIESA-N 182.141 1.892 0 1 ADAF N=Cc1[nH]oc2nccc1-2 2356283805 BQTSGZLTVFNILK-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF Cc1ccc([C@H](N)N=O)cc1F 957640380 XLOHXTRUWGKLOE-MRVPVSSYSA-N 168.171 1.858 0 1 ADAF CCC=CCC[C@@H](O)C(=O)OCC 2356534067 GNHKHKQNMVSHRT-SECBINFHSA-N 186.251 1.657 0 1 ADAF C[C@@H]1CCC[C@@]12CCOC2=O 13734078 IDYXKZWAEUMDEE-VXNVDRBHSA-N 154.209 1.740 0 1 ADAF in-vivo Nc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100056361 NGZSDCWNZXUZGG-DCAQKATOSA-N 189.262 1.272 0 1 ADAF NC12C3[C@H]4CC[C@@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31 169354397 ABYQHYZEUZMTKM-KRFXLWKESA-N 175.275 1.626 0 1 ADAF CO[C@@]12C=C[C@H](CC1)C(C)(C)[C@@H]2O 195470142 VCNKUKSBEVXCPK-YWVKMMECSA-N 182.263 1.739 0 1 ADAF Nc1ccc(/C=C\C=C\C(=O)O)cc1 230457164 QPKSHNWDSODHJQ-HSFFGMMNSA-N 189.214 1.923 0 1 ADAF COc1cc([C@H](N)N=O)ccc1O 957756652 GBDTXLNPRLTGDQ-MRVPVSSYSA-N 182.179 1.125 0 1 ADAF NC[C@@]1(CC(=O)O)C[C@@H]2CCCC[C@H]21 45352237 LZBLSYMXABKJKB-NGZCFLSTSA-N 197.278 1.616 0 1 ADAF CO[P@](=O)(O)[C@@H](O)c1ccco1 103190576 JZALGAFLRXXIGT-ZCFIWIBFSA-N 192.107 1.102 0 1 ADAF N[C@H](Cn1cnc2ccccc21)N=O 957968178 RPNMDJYNNNLRKY-VIFPVBQESA-N 190.206 1.088 0 1 ADAF O=C1CCC(Cl)=C[C@H]2CCCN12 1630288 KTLZHGMICIFUTM-MRVPVSSYSA-N 185.654 1.894 0 1 ADAF S=C([C@@H]1CCCN1)N1CCCC1 26675546 FJGIFFNQVAVZFF-QMMMGPOBSA-N 184.308 1.162 0 1 ADAF CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@@H]1C2 100440721 VZRRCQOUNSHSGB-PJKMHFRUSA-N 168.236 1.373 0 1 ADAF N[C@H](N=O)c1cccnc1Cl 957611469 RYNFMGWHILROBQ-ZCFIWIBFSA-N 171.587 1.459 0 1 ADAF C[C@@H](N=O)[C@H]1C[C@@H](C(=O)O)C1(C)C 957671198 XMBPFVGHFPQFAH-QYNIQEEDSA-N 185.223 1.888 0 1 ADAF CCC/C=C/CC(=C=O)NCC(=O)O 1561528215 NLXXEBOQCRJOLI-SNAWJCMRSA-N 197.234 1.123 0 1 ADAF CC=C(C)CC(=O)OC 2356376218 OUARJKDCCMXOEF-UHFFFAOYSA-N 128.171 1.516 0 1 ADAF CN(C)[C@H]1CCCc2onc(O)c21 13803366 DEDMHCXHXIABGO-LURJTMIESA-N 182.223 1.319 0 1 ADAF O=[N+]([O-])O[C@H]1CC/C=C/CC[C@@H]1O 169297983 REBYIDFAUZAPBV-HIQWKFPQSA-N 187.195 1.054 0 1 ADAF CO[C@H]1C=CC2=CCN(C)[C@H]2C1 299823819 AQNSDLTWMQUQMA-UWVGGRQHSA-N 165.236 1.202 0 1 ADAF CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)N(C)C2 13446485 FSBJEHDHWKZHJV-IVZWLZJFSA-N 183.251 1.032 0 1 ADAF N=Cn1onc2cccc1-2 2356310900 SSCIGMBLOZUYSS-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF Cc1cc(/C=C2/CN3CC[C@H]2C3)on1 13802461 LNIKTCCVSHMIFS-QFQXNISHSA-N 190.246 1.702 0 1 ADAF CC/C=C\[C@@H]1CCC(=O)O1 13380374 OIFWIMMVESHKCW-KFOINNEUSA-N 140.182 1.658 0 1 ADAF CCN1C(=O)C(=C(C)C)OC1=S 64527427 LDECQECVSFMDKA-UHFFFAOYSA-N 185.248 1.444 0 1 ADAF COC(=O)[C@@H]1[C@@H](C)CC[C@@H]1C(C)=O 214500493 HKSZOCZVPKOCDI-NBEYISGCSA-N 184.235 1.411 0 1 ADAF Oc1ccc2c(c1)[C@H]1NCCC[C@H]1C2 299824763 IYBRRNJPOMRINZ-CABZTGNLSA-N 189.258 1.989 0 1 ADAF C[C@@H]1O[C@@H]1[C@@H]1CC[C@@]2(C)O[C@H]2C1 299848961 YIEDFHHVUWKOEV-CVPUBMOQSA-N 168.236 1.731 0 1 ADAF CC(=CCc1cc(O)ccc1O)CO 2356392242 VJZGMNCOONJLEB-UHFFFAOYSA-N 194.230 1.579 0 1 ADAF O=C1OCC[C@@H]2CC=CC(O)=C12 2356458634 PVXKKFZVJAJFRA-LURJTMIESA-N 166.176 1.322 0 1 ADAF O=c1ccoc2cc3c(cc12)OCO3 14591291 ZPPHFUACQVCJTO-UHFFFAOYSA-N 190.154 1.522 0 1 ADAF CC=C=CCCCC(=O)NCC(=O)O 1561528161 FPTPPYSUWLAYLC-UHFFFAOYSA-N 197.234 1.089 0 1 ADAF COc1c(C)cnc(O)c1C 142661516 YKXFUOQZGXTJHK-UHFFFAOYSA-N 153.181 1.413 0 1 ADAF CCn1nc(C)c2c(C)cc(=O)oc21 27624601 YSNFIWKRZYLBKW-UHFFFAOYSA-N 192.218 1.626 0 1 ADAF C1C[C@H]2[C@@H]3CC[C@@H]3[C@H]1[C@@H]1CNC[C@@H]12 169328044 DAVOOJTXJBDGEX-LIPDQUKKSA-N 177.291 1.888 0 1 ADAF COc1cc(OC)cc([C@@H](N)N=O)c1 957756859 VOEQDOZRPOPPRH-VIFPVBQESA-N 196.206 1.428 0 1 ADAF Cc1csc([C@@H](N)N=O)c1 958021764 ICOFLSAMVCLBDP-LURJTMIESA-N 156.210 1.780 0 1 ADAF O=C(O)[C@]12C=C[C@@H](CC1)C2 100440997 LMJVDYDHTWAXDL-POYBYMJQSA-N 138.166 1.427 0 1 ADAF C[C@@H]1CO[C@]2(C)CC[C@H]1[C@@H]2CO 238747902 FGKHFTMVWRRKQK-DOLQZWNJSA-N 170.252 1.430 0 1 ADAF C[C@H](N=O)[C@H]1C[C@@H](C(=O)O)C1(C)C 957671199 XMBPFVGHFPQFAH-XVMARJQXSA-N 185.223 1.888 0 1 ADAF CC1=CC[C@H]2[C@H](C1)[C@H](O)[C@@H]1OC[C@@H]2O1 102554318 AQJAZPKZXVUTOM-AJBSGBCOSA-N 196.246 1.075 0 1 ADAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C)O2 587406496 RZCRDWVXGVNBPF-SSDOTTSWSA-N 191.230 1.931 0 1 ADAF CC(C)CC(=O)[C@]12C[C@H]1COC2=O 2356615681 LCHBYUMMFJLPNF-XVKPBYJWSA-N 182.219 1.165 0 1 ADAF CCC(=O)O[C@@H](C)C(=O)SC 90412744 VCLWCQBHEOFVMO-YFKPBYRVSA-N 176.237 1.218 0 1 ADAF endogenous,in-man Fc1ccc(C2=C[C@H]3CC[C@@H]2N3)cn1 73164508 GFCNZBCIABQRLQ-SCZZXKLOSA-N 190.221 1.738 0 1 ADAF CCO[C@@H](c1ccccc1)C1CNC1 95552657 UGVSRRLNZXWSJE-LBPRGKRZSA-N 191.274 1.984 0 1 ADAF Cc1nc(C)c2c(O)[nH]ncc1-2 101492089 NQCGZSYIXSZEHA-UHFFFAOYSA-N 163.180 1.232 0 1 ADAF C#[N+]c1cccc(N)c1O 238781420 BWXQLZZTGRWGIH-UHFFFAOYSA-O 135.146 1.569 0 1 ADAF C[C@@H]1COC(=C2C(=O)OC[C@H]2C)C1 1857622133 KCWJYNNUWACWBD-NKWVEPMBSA-N 182.219 1.490 0 1 ADAF CC(=O)[C@@H](N=O)C(=O)c1ccccc1 5159217 DTFZMQVIXBGYMQ-SECBINFHSA-N 191.186 1.593 0 1 ADAF COc1cnc(C2=CCCN(C)C2)o1 29461905 KAWMAYOTFSSNTA-UHFFFAOYSA-N 194.234 1.402 0 1 ADAF NC(=O)C12C[C@@H]3C[C@H](CC(F)(C3)C1)C2 103014079 FDBCIAOKTXUPKU-GHQHZXSUSA-N 197.253 1.780 0 1 ADAF C=[S@](C)(O)=Nc1ccccc1N 957902471 OKOSFTASEZKAFS-GFCCVEGCSA-N 184.264 1.773 0 1 ADAF CC1=C[C@@H]2[C@@H](CC1)[C@]2(C)CO 2356584930 XTKWHWITBUCBCZ-BBBLOLIVSA-N 152.237 1.971 0 1 ADAF C[C@@H]1[C@H]2CC[C@@H](C2)[C@]1(C)O 257411065 DXAQHKPBQZSMSM-RYPBNFRJSA-N 140.226 1.803 0 1 ADAF endogenous,in-man OCCc1cc2c3c(cccc3n1)CC2 587216126 ZVMYFHIXECPSLH-UHFFFAOYSA-N 199.253 1.868 0 1 ADAF N[C@@H]1C[C@H]1C1=CCCCC1 23923981 LAWQEEFTYXRXLT-DTWKUNHWSA-N 137.226 1.834 0 1 ADAF CCOn1c(C)nc2ccccc21 27406851 COLYZPHMTUTTKP-UHFFFAOYSA-N 176.219 1.793 0 1 ADAF c1c[nH]c(-c2cnon2)c1 2356283027 ADNKGACGSVXYMC-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF CC(C)CCC(=O)[C@]12C[C@@H]1COC2=O 2356325177 NJQWHNPHQHOGBD-KCJUWKMLSA-N 196.246 1.555 0 1 ADAF COCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21 45167079 JFXYXYOSRNYUFD-BBBLOLIVSA-N 198.262 1.755 0 1 ADAF N=Cc1cc2c[nH]nc2o1 2356284209 SBOWZJWHSVXJHC-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF C=Cn1nc2nccc-2o1 2356770243 CTPFMSUGYHBLAG-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF C[C@H]1CC[C@H]2[C@@H](CO)CN(C)C[C@H]12 4098474 CRVXJVHSLVEDRI-ZRUFSTJUSA-N 183.295 1.203 0 1 ADAF in-vitro CC1(C)N[C@@H]1[C@H](O)c1ccccc1 31761350 AFVPSAZLZDJJRJ-NXEZZACHSA-N 177.247 1.470 0 1 ADAF C[C@@H]1O[C@H]1c1nc2ccc(O)cc2[nH]1 586916842 GYTSICNRPBFWJE-SSDLBLMSSA-N 190.202 1.728 0 1 ADAF N[C@@H](N=O)c1ccc([C@H](N)N=O)cc1 957756814 RPAHYKVFCGLZNC-OCAPTIKFSA-N 194.194 1.134 0 1 ADAF COc1ccc2c(c1C)C[C@H](N)C2 29408730 SSAIRZJWCPUDBY-SECBINFHSA-N 177.247 1.430 0 1 ADAF Cc1cccc(N2O[C@@H]3C=C[C@@H]2C3)n1 169356801 IOAHNRANARYQAB-NXEZZACHSA-N 188.230 1.839 0 1 ADAF C[C@]12CC[C@H](C(=O)C1)[C@@]2(C)C(=O)O 238524452 ZGZHJYSBCYYCIW-UASFKTIASA-N 182.219 1.466 0 1 ADAF C=C1C=C(C)n2ncc(C(=O)O)c2N1 958004519 KHJKGKUNAGMGJP-UHFFFAOYSA-N 191.190 1.381 0 1 ADAF CCC(=O)[C@H]1CCC[C@H]2CC[C@H]1N2 2356842582 MVXJVRNMGNXROR-LPEHRKFASA-N 181.279 1.886 0 1 ADAF O=C(O)[C@H]1CCC[C@@H]2NCCC[C@@H]21 27870405 BMVMDZNUMCSLCO-VGMNWLOBSA-N 183.251 1.239 0 1 ADAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 29554057 VAOCMWAHGCGSLX-WOPDTQHZSA-N 188.274 1.998 0 1 ADAF CC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1C2 39149044 JKCMHTNELDNMNY-JGVFFNPUSA-N 197.234 1.866 0 1 ADAF CC(C)C1=CC(=O)O[C@H]1C 85947803 AMEUVOGSUYEAPL-LURJTMIESA-N 140.182 1.514 0 1 ADAF Cc1cc(C(N)=S)c(C)cc1O 96938228 GEPOJGQIWJIYAI-UHFFFAOYSA-N 181.260 1.643 0 1 ADAF N[C@H](CN1CCc2ccccc21)N=O 957697772 OTXCZKIXJAUUGX-JTQLQIEISA-N 191.234 1.100 0 1 ADAF CC(=O)CCC1=CC=C[CH]N1C 2356853170 YURJKWMMBCOVOS-UHFFFAOYSA-N 164.228 1.903 0 1 ADAF CC(=O)C[C@@H]1OC(=O)C=C1C(C)C 13385593 MFGQIFHXSKAWPR-VIFPVBQESA-N 182.219 1.473 0 1 ADAF O=C1OCC(c2ccccc2)=C1O 29410371 XNJYMUJVHSHURL-UHFFFAOYSA-N 176.171 1.513 0 1 ADAF in-vivo c1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1 101040425 PKAUAOBCDVMNHY-ONGXEEELSA-N 173.259 1.936 0 1 ADAF O=N[C@H]1C(=O)Nc2ccccc21 102306927 ZOZQHKVBMVLWAJ-SSDOTTSWSA-N 162.148 1.446 0 1 ADAF CC[C@H](O)C=CC=CC=C[C@@H](C)O 2356347742 XYWIZKBAYUGFKM-MNOVXSKESA-N 182.263 1.807 0 1 ADAF Oc1coc2cc[nH]c12 26188530 BGGNGMKTBJILKC-UHFFFAOYSA-N 123.111 1.467 0 1 ADAF C[C@@H]1CC(=O)[C@H]2O[C@H]1OC2(C)C 101284369 DGTMIYUIONXWPB-NJUXHZRNSA-N 170.208 1.115 0 1 ADAF CCC=CCC[C@H](O)C(=O)OCC 2356534069 GNHKHKQNMVSHRT-VIFPVBQESA-N 186.251 1.657 0 1 ADAF CC1=CC=NN2C(=O)[C@H](C)[C@H]2C1 5811827 ZYPOEMSYIBJTHU-HTQZYQBOSA-N 164.208 1.169 0 1 ADAF Cc1cc(C2=C[C@@H]3CC[C@@H](C2)N3)on1 100994899 IYXCVEYPIOWYPU-UWVGGRQHSA-N 190.246 1.891 0 1 ADAF NCC12C3[C@H]4CC[C@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31 102827540 OCNDXPOJGVEFID-QUDFPMBJSA-N 189.302 1.873 0 1 ADAF C[C@@H]1C[C@]2(CO1)CN1CCC2CC1 29320117 DXEVNKKMGQXZKF-MWLCHTKSSA-N 181.279 1.507 0 1 ADAF NC(=S)c1csc2ccncc12 299830445 ILTFIPDYOABDPU-UHFFFAOYSA-N 194.284 1.931 0 1 ADAF Cc1ccc(C2=C[C@@H](CN)ON2)cc1 958574798 IKUQGGFIFZIIHP-JTQLQIEISA-N 190.246 1.198 0 1 ADAF CCCC1=C[C@@H](CCO)OC1=O 2356719679 DSNQYUGROAYCIH-MRVPVSSYSA-N 170.208 1.021 0 1 ADAF Cc1nc(C2=CCCN(C)C2)no1 13820181 FGLNBVDDQMWUDS-UHFFFAOYSA-N 179.223 1.097 0 1 ADAF C1C[C@H]2CCCN3COC[C@H](C1)[C@@H]23 140215643 UMXDWOAONBMYJH-GARJFASQSA-N 181.279 1.855 0 1 ADAF CC(=O)CCC(=O)[C@@]1(C)CCC(=O)O1 2356806075 VNVFGFUGPYXCIB-SNVBAGLBSA-N 198.218 1.020 0 1 ADAF C=C1NCCc2cc3c(cc21)OCO3 1563255 FVOBYSOANKHZBK-UHFFFAOYSA-N 189.214 1.532 0 1 ADAF C/C=C1/Nc2sccc2C(=O)N1N 958059156 VKNCNGQOVNMDSQ-KXFIGUGUSA-N 195.247 1.351 0 1 ADAF C[C@H](CCC(=O)O)N=O 81141171 LBXOMODGFWGOOY-SCSAIBSYSA-N 131.131 1.006 0 1 ADAF c1cc2[nH]ncc2cc1-c1cn[nH]n1 66098563 MCXNJEWRZUGGHR-UHFFFAOYSA-N 185.190 1.348 0 1 ADAF CCC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2 100858325 GSTSHGWHXRRCHO-CIUDSAMLSA-N 183.251 1.223 0 1 ADAF N=Cc1[nH]cc2cnoc12 2356283915 GPGPWEMREFPVSA-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CN(C)c1ccc(C2=NCCO2)cc1 1598619 ZXMBOAMVBSSAKY-UHFFFAOYSA-N 190.246 1.529 0 1 ADAF C[C@H](c1ccccc1)[C@H](N)N=O 957756853 VDSDDJQSRSDDFJ-VXNVDRBHSA-N 164.208 1.841 0 1 ADAF C=Cc1nnc2co[nH]c1-2 2356320420 GJVTYBOUQTZPDM-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF NC(=O)c1ccc2occc2c1O 473151243 OMGYARQQUOIZHK-UHFFFAOYSA-N 177.159 1.237 0 1 ADAF CC1=C(Cl)[C@@H](O)[C@@H](O)C(Cl)=C1 85602322 GZBQSTOJPZXQTH-NKWVEPMBSA-N 195.045 1.357 0 1 ADAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@H](C)O2 587406500 RZCRDWVXGVNBPF-ZETCQYMHSA-N 191.230 1.931 0 1 ADAF C[C@@H]1OC(=O)[C@H](n2cccc2)[C@@H]1C 2356608680 FQOZVPSDBMEZFP-HRDYMLBCSA-N 179.219 1.611 0 1 ADAF O=C1OCC[C@H]1NCc1ccccc1 19876677 GYAWQIHUDRAWSZ-SNVBAGLBSA-N 191.230 1.092 0 1 ADAF CC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2CC1 38973184 NQWBFQXRASPNLB-DJLDLDEBSA-N 166.220 1.904 0 1 ADAF Oc1cccc2c1[C@@H]1CNC[C@@H]2C1 101058046 ANRLNJBNAWGUKQ-YUMQZZPRSA-N 175.231 1.566 0 1 ADAF O=C1CCN2Cc3ccccc3N[C@H]12 167624861 IGCRLEDEQRIISS-NSHDSACASA-N 188.230 1.213 0 1 ADAF CCC(=O)O[C@H](C)C(=O)SC 90412745 VCLWCQBHEOFVMO-RXMQYKEDSA-N 176.237 1.218 0 1 ADAF endogenous,in-man COc1ccc2occ(O)c(=O)c2c1 201032851 UVQXIFMKOUCINI-UHFFFAOYSA-N 192.170 1.507 0 1 ADAF C[S@@](=O)CCCCCCCN 535384527 NEMIGFQIONIZCH-LLVKDONJSA-N 177.313 1.274 0 1 ADAF in-vitro CN(C)c1ccc([P@](C)(=O)O)cc1 28391686 ZSJYYYOJAUDEQZ-UHFFFAOYSA-N 199.190 1.278 0 1 ADAF CC1(C)[C@@H]2CC(=O)[C@]1(C)[C@H](O)C2 100897119 UNOCSJVDJYDPTN-PJKMHFRUSA-N 168.236 1.373 0 1 ADAF in-vitro CN(C)NC1=NCCc2ccccc21 169330326 YJVPLENMCBFIQB-UHFFFAOYSA-N 189.262 1.056 0 1 ADAF CCCc1cc(C)cc(=O)n1O 1857564063 XLZRWGLBWAEAGC-UHFFFAOYSA-N 167.208 1.347 0 1 ADAF N[C@H](N=O)c1ccc(O)cc1Cl 957590569 KRWNHUFEFQBJAS-SSDOTTSWSA-N 186.598 1.769 0 1 ADAF C=Cc1[nH]nc2cnoc12 2356482934 BSDGWPBUURHGCF-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF CCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1 299831089 IAOJRFYNQVRVPL-DCAQKATOSA-N 183.295 1.896 0 1 ADAF CC=CC=C[C@H]1C[C@@H](O)CCN1 2356381307 HUJDEHIXVKEMDT-UWVGGRQHSA-N 167.252 1.232 0 1 ADAF CC1(C)C[C@H](C=CC(N)=O)CCO1 2356735546 IBBXTABKBOZGAN-MRVPVSSYSA-N 183.251 1.233 0 1 ADAF Cn1c2ccccc2n2ncnc12 189081 PQZWTAAQCBHUJK-UHFFFAOYSA-N 172.191 1.221 0 1 ADAF CCOc1ccccc1[C@H](N)N=O 957756723 KNXHLMUFMMCDHX-SECBINFHSA-N 180.207 1.809 0 1 ADAF Cc1cccc(C[C@H](N)N=O)c1 957756789 PVJVSFGUPKXDBE-SECBINFHSA-N 164.208 1.589 0 1 ADAF CC(C)CN(C)Cc1ncccc1O 1138391625 QTCIONDCNYBUKB-UHFFFAOYSA-N 194.278 1.875 0 1 ADAF O=C(O)CC=Cc1ccccc1O 2356400196 STJOMFVLCRFVNB-UHFFFAOYSA-N 178.187 1.880 0 1 ADAF CCC=CC[C@@H]1[C@H](O)CC[C@H]1C(=O)O 2356647747 FRUCUWUFGHVLGX-IVZWLZJFSA-N 198.262 1.814 0 1 ADAF CO[C@H]1CC[C@H]2C(=O)CCC[C@@H]2O1 5808638 LDRNECIDYQWEOB-UJNFCWOMSA-N 184.235 1.507 0 1 ADAF OSc1ccc(O)cc1O 58638400 LJXFZIAMAZBGDO-UHFFFAOYSA-N 158.178 1.663 0 1 ADAF in-vitro c1ncc([C@@H]2CC3CCN2CC3)cn1 71295484 OVLSQYYQFHPTDY-NSHDSACASA-N 189.262 1.633 0 1 ADAF N=Cc1cc2ocnc2[nH]1 2356751351 WBLULJFPQYTDER-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CO[C@H]1C[C@@H](c2cccnc2)N(C)C1 27102214 COCAXJNYJBLNJG-QWRGUYRKSA-N 192.262 1.473 0 1 ADAF CC=CCCC(=O)C[C@H](O)CCO 2356604224 SHHVNLZCXWAKNG-SNVBAGLBSA-N 186.251 1.045 0 1 ADAF CC(=O)O[C@H]1CCN2CCCC[C@H]12 2356629585 JYAWVBFUJBVQLF-ZJUUUORDSA-N 183.251 1.176 0 1 ADAF CCC1=CC=C[C@H](C(=O)O)C1 26266505 NNEOAWTZIZSPIE-QMMMGPOBSA-N 152.193 1.984 0 1 ADAF CN1C[C@H]2C[C@@]2(c2cccs2)C1 58547014 MHZRWPXTIYCXRZ-PSASIEDQSA-N 179.288 1.951 0 1 ADAF N[C@@H]1C[C@@H]2C[C@@H]1c1ccc(O)cc12 100681580 RHHIEAUFZKDKCL-MQOMDTIOSA-N 175.231 1.694 0 1 ADAF C[C@H]1[C@H](C)[C@@H]2S[C@@H]1S2=O 104381410 MDLUYFYDCNUJHX-UNTFVMJOSA-N 162.279 1.420 0 1 ADAF in-man N[C@H](N=O)c1ccc2c(c1)CCO2 957756666 HAQGTTKOASELBL-SECBINFHSA-N 178.191 1.345 0 1 ADAF CC(C)SC[C@@H](CN)CC(=O)O 1857637399 SMGWNRICOOFHPG-SSDOTTSWSA-N 191.296 1.178 0 1 ADAF CC=Cc1cccc(O)c1CO 2356742161 XHLFAURCAXYYLH-UHFFFAOYSA-N 164.204 1.918 0 1 ADAF O=C(O)C=CCCCCCC(=O)O 2356430651 YIXPUAYMZURQJH-UHFFFAOYSA-N 186.207 1.662 0 1 ADAF Cc1cc(NC2CC2)n2cnnc2n1 6742902 DVYROPSMRNRDLL-UHFFFAOYSA-N 189.222 1.007 0 1 ADAF N=Cc1[nH]cc2oncc12 2356283992 JRZPFIDTJKTSAW-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC(C)=C1[C@H]2C[C@H]2[C@@H]2[C@@H](C(=O)O)[C@H]12 58339 IDPHIODYRLZABH-JXNGDSLSSA-N 178.231 1.919 0 1 ADAF O=C(Oc1ccncc1)c1ccco1 40956721 ZGXKGMKLBIIXGM-UHFFFAOYSA-N 189.170 1.894 0 1 ADAF CN1C[C@@H]2C[C@]2(c2cccs2)C1 45495063 MHZRWPXTIYCXRZ-WPRPVWTQSA-N 179.288 1.951 0 1 ADAF N[C@H](N=O)c1ccnc(Cl)c1 957611467 GTZXNHAYHRCOHW-ZCFIWIBFSA-N 171.587 1.459 0 1 ADAF C[C@@H](O)C1CCC(C)(NC=O)CC1 2356803402 XBFSTWOIPHKKEI-XNWIYYODSA-N 185.267 1.062 0 1 ADAF C[C@@H]1C(C(=O)O)=C[C@H](O)CC1(C)C 95910232 KPVFSIYUPVBNMT-RQJHMYQMSA-N 184.235 1.424 0 1 ADAF biogenic,in-vitro C=Cc1noc2c[nH]nc12 2356283998 JXBLMGPHXJMMEV-UHFFFAOYSA-N 135.126 1.194 0 1 ADAF CC=CC=C[C@@H]1COC(=O)[C@@H]1[C@H](C)O 2356654634 FIOWMCUECVKUHQ-IVZWLZJFSA-N 196.246 1.289 0 1 ADAF C[C@]1(O)CC[C@@H]2[C@H]1C=CCC[C@]2(C)O 70455252 OYLMHCZNXIBJBA-WYUUTHIRSA-N 196.290 1.865 0 1 ADAF biogenic,in-vitro CC(=O)O[C@H]1C[C@@H]2C[C@@H](C1)N(C)C2 100876726 FSBJEHDHWKZHJV-GUBZILKMSA-N 183.251 1.032 0 1 ADAF c1ccc2c(c1)C[C@@H]1[C@@H]2CC2=NCCN21 169333796 PJJWETOUTBJQJZ-VXGBXAGGSA-N 198.269 1.813 0 1 ADAF OC1[C@H]2CC[C@H]1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]21 195492780 NGFZLQIRULRVPV-NZRWDDMFSA-N 176.259 1.825 0 1 ADAF C[C@@H]1COc2c3ccccc3nn21 95568636 VFDUJYBGFGFBLY-SSDOTTSWSA-N 174.203 1.990 0 3 ADAF C1=C(c2cccnc2)[C@@H]2CC[C@H](C1)N2 26173356 AONUHPWWLDAFQS-JQWIXIFHSA-N 186.258 1.989 0 1 ADAF Cc1cc([C@@H]2C[C@@H](CF)CN2C)on1 36079903 NHHYOORMWRSRQP-IUCAKERBSA-N 198.241 1.945 0 1 ADAF CCC=CC[C@@H]1[C@@H](O)CC[C@@H]1C(=O)O 2356647746 FRUCUWUFGHVLGX-GUBZILKMSA-N 198.262 1.814 0 1 ADAF C1CCN2CN3CCC[C@H]3[C@@H]2C1 2356791423 GRMJLCGROWJCIZ-UWVGGRQHSA-N 166.268 1.276 0 1 ADAF Cc1noc(C2=CC[C@@H](C)N(C)C2)n1 13820934 APEZFTLJRDAAAE-SSDOTTSWSA-N 193.250 1.485 0 1 ADAF O=[N+]([O-])/C(O)=C/c1ccccc1 64527014 HRNSMAALDOVHSE-VURMDHGXSA-N 165.148 1.820 0 1 ADAF Cc1n[nH]cc1-c1cnc2[nH]ccc2n1 473151206 ODDKYYQCNSSSFJ-UHFFFAOYSA-N 199.217 1.656 0 1 ADAF NC12C3[C@@H]4CC[C@H]1[C@@H]4[C@@H]1[C@@H]2CC[C@@H]31 169354396 ABYQHYZEUZMTKM-RQRLTHLLSA-N 175.275 1.626 0 1 ADAF C1=COC=CC1 5133354 MRUWJENAYHTDQG-UHFFFAOYSA-N 82.102 1.434 0 1 ADAF in-vitro c1ncc(C23C4C5C6C4C2C6C53)[nH]1 12948354 LVQAPMHWBQPQSE-UHFFFAOYSA-N 170.215 1.029 0 1 ADAF CC(C)(C)CCc1cc(O)c(=O)[nH]n1 95589513 KBRQBXFPFHNKIU-UHFFFAOYSA-N 196.250 1.454 0 1 ADAF COC1=CCCC=C1C1=NCCN1 653897422 LTXZFKMHBILCPQ-UHFFFAOYSA-N 178.235 1.239 0 1 ADAF CCC=CC[C@@H](O)CC(=O)OCC 2356657081 UIWVSNIRNXLEKC-SECBINFHSA-N 186.251 1.657 0 1 ADAF CO[C@@H]1CC[C@H]2C(=O)CCC[C@@H]2O1 1613567 LDRNECIDYQWEOB-HGNGGELXSA-N 184.235 1.507 0 1 ADAF CN1Nc2ccccc2CC1=O 1626032 JZHCXSLZJKTIGR-UHFFFAOYSA-N 162.192 1.028 0 1 ADAF COC(=O)N[C@@H]1C=CCC[C@@H]1C(C)=O 8860565 WMPRJRDEQIXAKP-RKDXNWHRSA-N 197.234 1.266 0 1 ADAF N=c1ccccn1CC(F)(F)F 169331861 GBDTUPHZNREOIP-UHFFFAOYSA-N 176.141 1.530 0 1 ADAF CC(C)c1cc(OC(=O)N(C)C)no1 299867914 QTDNZUVVPMDINL-UHFFFAOYSA-N 198.222 1.858 0 1 ADAF CCN1C[C@@H]2[C@@H](C1)[C@@]1(C)CC[C@H]2O1 253993178 KKVYBXVQERIFHZ-GWOFURMSSA-N 181.279 1.506 0 3 ADAF C[C@H]1OC2(CCN(C)CC2)CS1 27895415 SEAOIMROVSRHCL-QMMMGPOBSA-N 187.308 1.560 0 1 ADAF CC1=C(C)C(=O)N(CC(C)C)C1=O 98085070 OQVXZSCGYNCHEX-UHFFFAOYSA-N 181.235 1.348 0 1 ADAF CC(C)=CC=CC1=CC(=O)OC1 2356567514 WTMZLLJMAPNMPS-UHFFFAOYSA-N 164.204 1.992 0 1 ADAF C[C@H](OC1=NCCN1)c1ccccc1 45255747 MPCNSEQVVHOHGO-VIFPVBQESA-N 190.246 1.723 0 1 ADAF N=C1Cc2ccccc2C[C@H]1NO 169686046 SJWIUIQABFFCKS-SNVBAGLBSA-N 176.219 1.152 0 1 ADAF CC=CC=C1C=C(C[C@H](C)O)C(=O)O1 2356808531 YXGLHZDPYZEASC-QMMMGPOBSA-N 194.230 1.701 0 1 ADAF Fc1ccc(-c2nncnn2)cc1 39201662 GRCMWVCSGVODRZ-UHFFFAOYSA-N 176.154 1.073 0 1 ADAF CCc1oc(=O)c(CC)c(O)c1C 198842368 RBACRCCJOHPVRS-UHFFFAOYSA-N 182.219 1.779 0 1 ADAF CC[C@H](O)c1nc2cc(F)cnc2[nH]1 586900747 LERJKDFQPFCSGL-ZETCQYMHSA-N 195.197 1.540 0 1 ADAF CO[C@H]1CC2(CCN(C)CC2)O[C@@H]1C 13741184 FXIOLNATUCENGS-ZJUUUORDSA-N 199.294 1.275 0 1 ADAF C=Cn1cc2nncc-2o1 2356283810 BWPMWKGEULHRAX-UHFFFAOYSA-N 135.126 1.076 0 1 ADAF C[C@@H]1C[C@H](OC(N)=O)[C@H](C)CC1=O 5810160 CEFUUNUXZWCXMB-JKMUOGBPSA-N 185.223 1.085 0 1 ADAF C[C@@H]1C[C@@]2(CO1)CN1CCC2CC1 13454516 DXEVNKKMGQXZKF-KOLCDFICSA-N 181.279 1.507 0 1 ADAF CO[C@@H]1CC2(CCN(C)CC2)O[C@@H]1C 13741183 FXIOLNATUCENGS-NXEZZACHSA-N 199.294 1.275 0 1 ADAF CC(C)CC(NC=O)=C(O)O 69488758 CXJNVEJWBCPGMM-UHFFFAOYSA-N 159.185 1.064 0 1 ADAF endogenous,in-vitro C[C@@H]1C=C(CO)[C@H]2COCC[C@H]12 2356369203 WDYQWWXADKGRQL-SZEHBUNVSA-N 168.236 1.208 0 1 ADAF CC(=CCO)CCC[C@H](C)CO 2356647467 ODQHVONZJQWKCN-JTQLQIEISA-N 172.268 1.724 0 1 ADAF C[C@H]1Cc2[nH][nH]c(=O)c2[C@@H](C2CC2)O1 199212556 PKZASENZPPQQOK-SSDLBLMSSA-N 194.234 1.115 0 3 ADAF C1[C@H]2[C@H]1[C@H]1CC[C@H]2[C@@H]2CNC[C@@H]21 261189939 YTGWEXOSMYGVLX-SYWHDRQISA-N 163.264 1.498 0 1 ADAF c1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)ccn1 1911574671 OJRNKSGMPQZSCW-ATZCPNFKSA-N 190.246 1.211 0 1 ADAF C[C@@H]1CC[C@@]2(CN3CCC2CC3)O1 13454513 SFKRAFHGSCEDLN-KOLCDFICSA-N 181.279 1.650 0 1 ADAF CNc1ccc2cncnc2c1 29486249 RCKARIZPXGPJSH-UHFFFAOYSA-N 159.192 1.672 0 1 ADAF c1ccc(-c2nc3cc[nH]cc-3n2)nc1 101036093 QXUOBVRBRNKLIP-UHFFFAOYSA-N 196.213 1.972 0 1 ADAF C=Cc1o[nH]c2cnnc1-2 2356283717 YIGHGINPPXWCCJ-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF O=Nn1ccc2cccn21 2356648352 XUZWBWUPUSXEOU-UHFFFAOYSA-N 135.126 1.270 0 1 ADAF N=Cc1ccc2no[nH]c1-2 2356289618 KGWYFMAPOUJLEO-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CN1CC=C(c2ccncc2F)CC1 36237995 OXLXXCSCZVRSSJ-UHFFFAOYSA-N 192.237 1.940 0 1 ADAF CSc1nc(C=O)co1 40879112 WGOHCSUVWICFNY-UHFFFAOYSA-N 143.167 1.209 0 1 ADAF CCOC(=O)[C@]12[C@H]3CC[C@@H]1[C@@H]2C(=O)C3 102937894 AUDPPLJGEFKHCK-NONSRLQASA-N 194.230 1.165 0 1 ADAF O=C(O)C1[C@H]2C[C@H]3C[C@@H]2C[C@H]13 195517333 ZSYWUFVACVUMCK-JWXFUTCRSA-N 152.193 1.363 0 1 ADAF CC1CCN(CCC[C@@H](N)N=O)CC1 957695259 SSROYQFSAPIXHW-JTQLQIEISA-N 199.298 1.550 0 1 ADAF Cc1nc2c(nc1C)CCCC2 148349519 HBCWUELMHBWORT-UHFFFAOYSA-N 162.236 1.972 0 1 ADAF CC(C)(O)C=CCC1=CCOC1 2356655059 WBIIXMRCWVCCBN-UHFFFAOYSA-N 168.236 1.660 0 1 ADAF NC[C@@H](NO)c1c[nH]c2ccccc12 71332433 OFCFFDDVCPRLSG-SNVBAGLBSA-N 191.234 1.147 0 1 ADAF Cc1ccnc([C@H](N)N=O)c1 957756727 KPJMKDJICJAZIJ-SSDOTTSWSA-N 151.169 1.114 0 1 ADAF CC(=O)SNC(=O)c1ccccc1 163829108 WWVMTTOXBCYVMT-UHFFFAOYSA-N 195.243 1.611 0 1 ADAF O=P(O)(O)/C=C/c1cccnc1 1911583703 KSLRVYBQOOKZLF-HWKANZROSA-N 185.119 1.230 0 1 ADAF O=C(O)c1cccc2oc(O)cc12 958011392 HLBRMWPBKVNELT-UHFFFAOYSA-N 178.143 1.837 0 1 ADAF C=CC=C[C@@H]1O[C@H](C)C[C@H]1O 2356742561 GUXAFFOQBHDGJZ-HLTSFMKQSA-N 154.209 1.267 0 1 ADAF Cc1nsc([C@@H]2CN3CC[C@H]2C3)n1 95542213 PXJWPCMAUXXZOD-JGVFFNPUSA-N 195.291 1.266 0 1 ADAF CCCC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2 100858352 XRZNGMKTXPZHBE-LPEHRKFASA-N 197.278 1.613 0 1 ADAF Oc1ccc2c(c1)[C@@H]1NCCC[C@H]1C2 299824767 IYBRRNJPOMRINZ-JOYOIKCWSA-N 189.258 1.989 0 1 ADAF C[C@@H](O)C=C[C@H](C)CCC(=O)O 2356324639 SKMJTYRKOIIVFF-JGVFFNPUSA-N 172.224 1.424 0 1 ADAF CNc1cc[n+](C)c2ccccc12 36382716 YJRKEDUUFPCPIO-UHFFFAOYSA-O 173.239 1.706 0 1 ADAF Cn1cc(Cl)nc1Cl 84688650 LIOLDNVPLLKOKO-UHFFFAOYSA-N 150.996 1.727 0 1 ADAF C[C@H]1CN(C)C[C@@H]2[C@H]1CC[C@]2(C)O 238758663 VGJYWOCKPXSJOO-MMWGEVLESA-N 183.295 1.345 0 1 ADAF O=Nc1ccc2[nH][nH]cc1-2 2356764410 FYJJDIONYYTHIU-UHFFFAOYSA-N 135.126 1.846 0 1 ADAF N[C@H]1[C@H]2CC[C@@H]1c1c(O)cccc12 40685488 YDBIMCUNUPTQML-RNSXUZJQSA-N 175.231 1.694 0 1 ADAF Oc1nccc2nc(CC3CC3)[nH]c12 587959545 OWWITJHPXFKCOB-UHFFFAOYSA-N 189.218 1.616 0 1 ADAF CC=CC=CC1=C([C@@H](C)O)COC1=O 2356675047 FGXKLJPRSLZOMS-MRVPVSSYSA-N 194.230 1.353 0 1 ADAF CC1=C[C@@H]2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O 2356719798 IMNOFYWBZPPZOH-CDLYGTGVSA-N 194.230 1.019 0 1 ADAF c1cnn2c(-c3ccncc3)cnc2c1 42827388 JVTKTZKSPATBCI-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF Cn1cccc/c1=N\CC(F)(F)F 169331862 YPMRCJBAAGWCGX-KPKJPENVSA-N 190.168 1.488 0 1 ADAF NCC[C@]1(O)C[C@H]2C[C@@H]3C[C@H](C[C@@H]31)C2 169363236 IOSWNQSWIDISOG-GCHJQGSQSA-N 195.306 1.522 0 1 ADAF COC1=CC(c2ccc[nH]2)=NC1=CN 2356423580 GJNSSIMWWMJOMD-UHFFFAOYSA-N 189.218 1.148 0 1 ADAF CC(=O)CCC=C(C)CO 2356618009 ADYUMOXBWMFCHT-UHFFFAOYSA-N 142.198 1.294 0 1 ADAF CN1CCC[N+](C)=C1c1ccccc1 1639397 AIBAUGNKLLDVII-UHFFFAOYSA-N 189.282 1.411 0 1 ADAF C[C@@H]1CN(C)C[C@H]2[C@@H]1CC[C@]2(C)O 238765022 VGJYWOCKPXSJOO-ZNSHCXBVSA-N 183.295 1.345 0 1 ADAF CCCCCN1C(=O)C(C)=C(C)C1=O 98085071 RLTWDVOCJCCGCQ-UHFFFAOYSA-N 195.262 1.882 0 1 ADAF C[C@@H]1CCC[C@@H](C)N1C[C@H](N)N=O 957691084 JOKSKLMZVHCBFL-IWSPIJDZSA-N 185.271 1.301 0 1 ADAF O=P(O)(O)[C@H](F)c1ccccc1 13490363 PLXHCOZOUVXCTI-ZETCQYMHSA-N 190.110 1.832 0 1 ADAF N[C@@H]1CC[C@@]2(O)c3ccccc3[C@@H]2C1 17220244 KLQPTACUKOGGIQ-JFUSQASVSA-N 189.258 1.483 0 1 ADAF CC1O[C@@H](C)S[C@H](C)O1 95620440 WUHFWXZFUPGXHX-PHDIDXHHSA-N 148.227 1.804 0 1 ADAF endogenous,in-man C[C@@]1(CO)CCN2CCCC[C@H]21 299865574 UHZNNABKWLVPEY-UWVGGRQHSA-N 169.268 1.243 0 1 ADAF c1cc(-c2ncon2)c[nH]1 2356283135 FITFZXDTBUCICA-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF C[C@@H]1C(=O)O[C@H](C(C)(C)C)C[C@H]1O 2356692349 SNEBJSGHVJEGQQ-RNJXMRFFSA-N 186.251 1.345 0 1 ADAF CC1=[N+]([O-])[C@@H]2CCCC[C@H]2[N+]([O-])=C1C 12408882 GVQITOMIIWGZEP-NXEZZACHSA-N 196.250 1.254 0 1 ADAF CN/C(=C\c1ccc(O)cc1)C(=O)O 103524198 LTQMUTIZFFDZNT-TWGQIWQCSA-N 193.202 1.037 0 1 ADAF in-vitro CC1O[C@H](C)S[C@@H](C)O1 95620441 WUHFWXZFUPGXHX-WDSKDSINSA-N 148.227 1.804 0 1 ADAF endogenous,in-man C[n+]1cccc(-c2ncns2)c1 103192282 KVMPRJYTVZZALQ-UHFFFAOYSA-N 178.240 1.030 0 1 ADAF CCCc1c(O)cc(CC)oc1=O 1772653874 FORCJYISAYUXBW-UHFFFAOYSA-N 182.219 1.860 0 1 ADAF CCCC=CNO 2356457493 QZGPCECOGDDDBS-UHFFFAOYSA-N 101.149 1.279 0 1 ADAF COC(=O)/C=C1\OCc2ccccc21 199246592 ZBKIPYAIEYEJAI-POHAHGRESA-N 190.198 1.731 0 3 ADAF Cc1cn2cccc2nn1 18555941 HSNADAQXGQFCHK-UHFFFAOYSA-N 133.154 1.038 0 1 ADAF endogenous,in-man C[C@@H]1C(=O)O[C@H]2C[C@H]1CC[C@]2(C)O 2356340378 NIVFCUNTHUULDF-ODHVRURNSA-N 184.235 1.099 0 1 ADAF CC=C(C(=O)O)c1ccc(O)cc1 2356489864 MWYCYCCSCOPEPF-UHFFFAOYSA-N 178.187 1.880 0 1 ADAF CN1CCC[C@@H]([C@@H]2CCCN2C)C1 26826130 LGMQKWYKBNHSOY-MNOVXSKESA-N 182.311 1.422 0 1 ADAF CC=C1CO[C@H]2C[C@H]1CCO2 2356393954 YPZQJDJKBWAPGH-BDAKNGLRSA-N 154.209 1.716 0 1 ADAF C[C@@H]1OC[C@@H](O)[C@H]2[C@@H]1CC[C@H]2C 2356687303 LFXAFIUJAUHZPU-JDDHQFAOSA-N 170.252 1.428 0 1 ADAF CCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2 26505136 GSTSHGWHXRRCHO-VGMNWLOBSA-N 183.251 1.223 0 1 ADAF CC=C1C(=O)OCC[C@@H]1CC(=O)OC 2356595597 NINSLWBFGHOXJY-SSDOTTSWSA-N 198.218 1.059 0 1 ADAF Cc1ccc(CCC[C@H](C)O)oc1=O 2356788479 CDIKKAGIFFRGHT-VIFPVBQESA-N 196.246 1.652 0 1 ADAF C=CC=CC[C@@H](O)CC 2356387971 MNZVNPXBJGMTLY-QMMMGPOBSA-N 126.199 1.890 0 1 ADAF C[C@@H]1OC(=O)[C@H](n2cccc2)[C@H]1C 2356608686 FQOZVPSDBMEZFP-XHNCKOQMSA-N 179.219 1.611 0 1 ADAF N[C@H]1CC[C@@]2(O)c3ccccc3[C@@H]2C1 5847299 KLQPTACUKOGGIQ-KPXOXKRLSA-N 189.258 1.483 0 1 ADAF O=C1OC=NC1=Cc1ccccc1 1857623021 IZKYDJIWHDHZOH-UHFFFAOYSA-N 173.171 1.613 0 1 ADAF N=C(O)SCNc1ccccc1O 1857773211 PFHLNVXYGSDOAU-UHFFFAOYSA-N 198.247 1.988 0 1 ADAF CC(C)CC1=C[C@](C)(O)OC1=O 14490572 ZZQUYWWGSNTSOC-SECBINFHSA-N 170.208 1.224 0 1 ADAF O=C1OCC(c2ccc(O)cc2)=C1O 40378998 ORMHPTKPKXMBNQ-UHFFFAOYSA-N 192.170 1.218 0 1 ADAF N[C@@H](N=O)c1ccnc(Cl)c1 957611466 GTZXNHAYHRCOHW-LURJTMIESA-N 171.587 1.459 0 1 ADAF C=C1C=NC(C(F)(F)F)=NC1=N 6761135 YKFRUALXTUDSBW-UHFFFAOYSA-N 175.113 1.565 0 1 ADAF in-vivo c1nncc2c1CC[C@@H]1CC[C@@H]2N1 100816428 LTIPDERNXOOAIX-SCZZXKLOSA-N 175.235 1.216 0 1 ADAF C[C@@]12[C@H]3C[C@H]4[C@H]5C[C@H]([C@H]([C@H]35)[C@@H]1N)[C@@H]42 169340698 AGDMCMAFLKCRMK-RWEBVYQYSA-N 175.275 1.482 0 1 ADAF C=Cc1cnc2o[nH]nc1-2 2356284333 XKWJQXPPUNRYBP-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF CCCC=CC(OC)OC 2356285800 OSVRJMZINDGZFB-UHFFFAOYSA-N 144.214 1.962 0 1 ADAF CC=C[C@@H]1OCCC[C@@H]1O 2356785833 XSTOPEZGXYZSDC-YUMQZZPRSA-N 142.198 1.102 0 1 ADAF C1=C(c2cnccn2)C[C@@H]2CC[C@H]1N2 13519426 ZPKLNSJXIPUVEJ-ZJUUUORDSA-N 187.246 1.384 0 1 ADAF Cc1cnoc1C[C@@H]1CN2CC[C@@H]1C2 29544918 NHSPZGBYUPGTML-NXEZZACHSA-N 192.262 1.477 0 1 ADAF Cc1n(O)c2ccc(Cl)cc2[n+]1[O-] 40764012 BWKKIGGVTGSYNM-UHFFFAOYSA-N 198.609 1.474 0 1 ADAF COC(=O)C12CC([C@@H]3C[C@@H]31)[C@H]1C[C@@H]12 102951409 TVNFRIGVJGPMLA-GNADHZBGSA-N 178.231 1.452 0 1 ADAF Cc1ncccc1CC1=NCCN1C 13487907 SEJCFTVKCOQISR-UHFFFAOYSA-N 189.262 1.276 0 1 ADAF O=C1C=CC[C@H](c2ccco2)O1 72124611 YPYRZNTXRLBRIR-MRVPVSSYSA-N 164.160 1.824 0 1 ADAF C[C@H]1C(C(=O)O)=C[C@@H](O)CC1(C)C 2356378448 KPVFSIYUPVBNMT-NKWVEPMBSA-N 184.235 1.424 0 1 ADAF CC(=C[C@@H]1[C@@H](C(=O)O)C1(C)C)C(=O)O 2356699591 XXTFGUFRXPWYDA-RQJHMYQMSA-N 198.218 1.374 0 1 ADAF CC(=O)OC1C[C@H]2CC[C@H](C1)N2C 3613284 MDIDMOWWLBGYPG-RKDXNWHRSA-N 183.251 1.175 0 1 ADAF in-vitro Cc1ccc2c(c1)[N+](=O)[C@@H](C)N2O 377852714 IJTVYRLNNGBMCB-ZETCQYMHSA-N 179.199 1.961 0 1 ADAF CC=Cc1oc(=O)cc(OC)c1CO 2356533911 DFWGSIJBMOBCST-UHFFFAOYSA-N 196.202 1.174 0 1 ADAF Cc1cc([C@@H]2CC[C@@H]3CC[C@@H]2N3)on1 100994775 OBXPPKAMRJPOCT-BBBLOLIVSA-N 192.262 1.981 0 1 ADAF CC[C@H]1C[C@H]2C[C@H](NC(C)=O)[C@@H]1C2 169686788 DUPBBXMGYXAPCU-YTWAJWBKSA-N 181.279 1.947 0 1 ADAF OCc1ccc(C=C2C=NCC2)o1 2356285427 JOWOWIZUAITHGQ-UHFFFAOYSA-N 177.203 1.630 0 1 ADAF CCCC1=CC(OC)=C[C@H](O)O1 40833804 KDOOQZBNDYGEBX-SECBINFHSA-N 170.208 1.549 0 1 ADAF CCOC(=O)/C=C\Oc1cccnc1 49802508 TYUZBCARBIDCKH-ALCCZGGFSA-N 193.202 1.537 0 1 ADAF COC1=NO[C@@]2(C1)C[C@@H]1CC[C@H](C2)N1 103043390 DTAZQDZOYJXUJV-DIYOJNKTSA-N 196.250 1.020 0 1 ADAF C1NC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2[C@H]2C[C@H]21 261189938 YTGWEXOSMYGVLX-RJRBEDEGSA-N 163.264 1.498 0 1 ADAF N[C@H](N=O)c1cc(F)c(F)c(F)c1 957639337 SWZODDJYQFFNGK-SSDOTTSWSA-N 190.124 1.828 0 1 ADAF CC(=O)O[C@@H]1CCN2CCCC[C@H]12 2356629583 JYAWVBFUJBVQLF-NXEZZACHSA-N 183.251 1.176 0 1 ADAF C=CC=C[C@H]1OCC(=CCC)[C@@H]1O 2356801771 QUGCUUUDMULDGC-MNOVXSKESA-N 180.247 1.825 0 1 ADAF CC1(C)OC(C)(C)c2nncnc21 27554712 SJDFGMAJLVKODV-UHFFFAOYSA-N 179.223 1.372 0 1 ADAF C[C@@H](CN1CC1)c1ccc(C=O)cc1 85547961 CKHDCTFEBXDBKS-JTQLQIEISA-N 189.258 1.918 0 1 ADAF biogenic,in-vitro Cc1ccc2c(c1)[N+](=O)[C@H](C)N2O 377852700 IJTVYRLNNGBMCB-SSDOTTSWSA-N 179.199 1.961 0 1 ADAF C=Cc1cnc2n[nH]oc1-2 2356476270 GPWZFHYYSJIWMB-UHFFFAOYSA-N 135.126 1.146 0 1 ADAF C[C@H](C1=NCCN1C)c1cccnc1 13491698 AOLPFQDXJZKQPY-VIFPVBQESA-N 189.262 1.529 0 1 ADAF COc1cnc(CSC)cc1OC 72107051 IRHJIKNWYWYPQQ-UHFFFAOYSA-N 199.275 1.962 0 1 ADAF CCC12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2 100499232 UBZYZZAIOTYCAB-KIDURHIOSA-N 196.290 1.843 0 1 ADAF O=C(O)[C@@H]1C=CC(S)=CC1 101239766 MCNLMTOSWJUYRG-RXMQYKEDSA-N 156.206 1.461 0 1 ADAF O=C1N[C@H]2[C@@H]3C[C@H](c4ccccc43)[C@@H]12 169293993 RFRBOHOGWXBOAB-DBIOUOCHSA-N 185.226 1.386 0 1 ADAF Cc1cnc2[nH]c([C@@H]3O[C@H]3C)nc2c1 586917213 OBUGMGILNALKLJ-POYBYMJQSA-N 189.218 1.726 0 1 ADAF C[n+]1cc(N)cc2cc(F)ccc21 1772601715 ULAGAAKCJJEJKQ-UHFFFAOYSA-N 177.202 1.386 0 1 ADAF c1cncc([C@H]2C3CCN2CC3)c1 13491028 PHXZTDLBLWHZEJ-LLVKDONJSA-N 174.247 1.848 0 1 ADAF CCO[C@H]1CC[C@@H](N(C)C)[C@@H](C)O1 17419354 VMGHZBXEEYVKEC-OPRDCNLKSA-N 187.283 1.478 0 1 ADAF C1=C(c2ccco2)[C@@H]2CC[C@@H]1N2 102923097 OMOHAVZPKKCTCO-CBAPKCEASA-N 161.204 1.797 0 1 ADAF COCCC[C@H]1C(=O)O[C@@H]2CCC[C@H]21 169293667 JFXYXYOSRNYUFD-IVZWLZJFSA-N 198.262 1.755 0 1 ADAF CCCN1CCC(C[C@@H](N)N=O)CC1 957695233 LNVSJGJTJBFMLC-JTQLQIEISA-N 199.298 1.550 0 1 ADAF c1cncc(OC[C@]23C[C@H]2CCN3)c1 1911577236 PZQYPZNWIIVXRR-MWLCHTKSSA-N 190.246 1.212 0 1 ADAF C=CC=CC=C[C@](O)(CO)CCC 2356791406 GQIXJCIALNXFRJ-NSHDSACASA-N 182.263 1.808 0 1 ADAF CC1=CCC[C@H](OC(N)=O)C1 5757641 SYCOBYSWOLOHAL-ZETCQYMHSA-N 155.197 1.581 0 1 ADAF CC1=C(C)[C@@H]2C[C@H]1C[C@@H]2O 15119523 BRMSNMZILBBMIX-CIUDSAMLSA-N 138.210 1.724 0 1 ADAF endogenous,in-man CC1=CC[C@@H]2C[C@H]1OC[C@]2(C)O 238739989 LETJJKYOIWKTSW-BBBLOLIVSA-N 168.236 1.493 0 1 ADAF CC1(C)OC(=O)C2=CC=CC[C@@H]21 2356484650 CMRSAXKMZYZULD-QMMMGPOBSA-N 164.204 1.824 0 1 ADAF CC=CC1=C(CC[C@H](C)O)COC1=O 2356546883 UOSGSTATBMFTNH-QMMMGPOBSA-N 196.246 1.577 0 1 ADAF COc1ccncc1[C@H]1CCCN1C 28523363 BMUIGBRHRHUIOZ-SNVBAGLBSA-N 192.262 1.857 0 1 ADAF O=C1C[C@@H](Sc2cccc(F)c2)N1 299863589 LDVIKYUGRXZJLC-SECBINFHSA-N 197.234 1.764 0 1 ADAF N=Cn1cc2cnoc2c1 2356627744 VEOJGTRUHNNNNO-UHFFFAOYSA-N 135.126 1.084 0 1 ADAF C[C@@H]1CC2=NCCCN2C1 114635424 DQVSSXOELDQITB-SSDOTTSWSA-N 138.214 1.130 0 1 ADAF N=Cc1o[nH]c2cncc1-2 2356310935 WLQKGJYFZPBQNT-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(C)CC(=N)P(O)O 169716026 UMMREILHNONHFP-UHFFFAOYSA-N 149.130 1.306 0 1 ADAF Cc1nnc([C@]23CCCN(CC2)C3)o1 3783783 MXUARDYCBBZOOT-SNVBAGLBSA-N 193.250 1.115 0 1 ADAF C[C@@H]1CC(=O)[C@H]2O[C@@H]1OC2(C)C 26642315 DGTMIYUIONXWPB-LPBLVHEISA-N 170.208 1.115 0 1 ADAF Nc1nccc2nc(CC3CC3)[nH]c12 587962375 IHGZEXYOIVJRPK-UHFFFAOYSA-N 188.234 1.493 0 1 ADAF COc1cc([C@@H](N)N=O)ccc1O 957756653 GBDTXLNPRLTGDQ-QMMMGPOBSA-N 182.179 1.125 0 1 ADAF Cc1cc(N2O[C@@H]3C=C[C@H]2C3)no1 140115060 BWOJRANPNZQPAO-JGVFFNPUSA-N 178.191 1.432 0 1 ADAF N=Cc1ccc2n[nH]oc1-2 2356753458 ZJQJVJBIANVBPE-UHFFFAOYSA-N 135.126 1.105 0 1 ADAF CC(=N)Nc1ccc(C(=O)O)cc1 26726636 MBNARWBARXVXLJ-UHFFFAOYSA-N 178.191 1.794 0 1 ADAF C[C@H](O)Cc1nc2cc(F)cnc2[nH]1 586889690 GPNPTSXNJZDMEG-YFKPBYRVSA-N 195.197 1.020 0 1 ADAF CC(=CCO)CCC[C@@H](C)CO 2356647468 ODQHVONZJQWKCN-SNVBAGLBSA-N 172.268 1.724 0 1 ADAF C[C@H]1CC[C@]2(CN3CCC2CC3)O1 29326644 SFKRAFHGSCEDLN-GXSJLCMTSA-N 181.279 1.650 0 1 ADAF C[C@H](O)Cc1nc2cccc(O)c2[nH]1 586889841 HLMKALAYHQASRR-LURJTMIESA-N 192.218 1.192 0 1 ADAF CC(C)(C)[C@H]1OCC[C@@H]1[C@H](N)N=O 957756844 UPUDUYMUCIRQPD-BIIVOSGPSA-N 186.255 1.489 0 1 ADAF CC[C@@H]1O[C@@]2(C)OCC[C@@H]1O2 15205321 CWTQYXSFDFSPQG-BIIVOSGPSA-N 158.197 1.274 0 1 ADAF in-man O=C(c1ccccc1)N1O[C@H]2C=C[C@@H]21 73159252 VDKSLWYIAMRBMI-UWVGGRQHSA-N 187.198 1.381 0 1 ADAF C1C[C@H]2[C@H]3C[C@@H]3[C@H]1[C@@H]1CNC[C@H]21 169331220 YTGWEXOSMYGVLX-JYRVZRIJSA-N 163.264 1.498 0 1 ADAF CC[C@H](C)C(NC=N)=C(O)O 100389321 IZVTXUGUQSJEQE-YFKPBYRVSA-N 158.201 1.514 0 1 ADAF endogenous,in-vitro COC(=O)C(C)(C)CCCC(C)=O 139174154 WMAHWHYQGFDCIQ-UHFFFAOYSA-N 186.251 1.945 0 1 ADAF O=Nn1ccc2c[nH]cc21 2356341983 CDWYKAUQTKXYJK-UHFFFAOYSA-N 135.126 1.499 0 1 ADAF CC1=NN=C2CCCC(NO)=C12 104026651 GDPGZZYUGBXOBS-UHFFFAOYSA-N 165.196 1.234 0 3 ADAF c1n[nH]cc1C12C3C4C5C3C1C5C42 1856510 LGHLSFXNRSVCLU-UHFFFAOYSA-N 170.215 1.029 0 1 ADAF C=C1C=COC(C)=C1O 85511979 LGNMFPIKHFGZAK-UHFFFAOYSA-N 124.139 1.876 0 1 ADAF biogenic,in-vitro S=CNCCc1ccccc1 82123400 WVJCPUDEWCGDGL-UHFFFAOYSA-N 165.261 1.776 0 1 ADAF in-vitro CC1=CC(=O)O[C@@]12CC[C@@]1(C)O[C@@H]21 238753854 DNRLWLBGSCPICC-BBBLOLIVSA-N 180.203 1.180 0 1 ADAF CSCCCCC[C@@H](N)C(=O)O 56874405 UKDJCWUSWYBRDM-SSDOTTSWSA-N 191.296 1.322 0 1 ADAF in-vitro c1cc2c(cn1)CCN1CCC[C@H]21 473111377 ASKWYHRLONQFPL-LLVKDONJSA-N 174.247 1.775 0 1 ADAF C[C@H]([C@H]1CCOC1=O)C(F)(F)F 1857567510 AVOMKDGPPFMZQI-RFZPGFLSSA-N 182.141 1.748 0 1 ADAF O=C1N[C@H]2CC/C=C/CC[C@H]12 100968912 LGFGPHLZVAEHME-HIQWKFPQSA-N 151.209 1.231 0 1 ADAF O=C(O)C1=CC2(CCCCC2)ON1 231480297 COVOUNRALOWEKQ-UHFFFAOYSA-N 183.207 1.193 0 1 ADAF C[C@H]1[C@H]2CC[C@@H](C2)[C@]1(C)O 257411066 DXAQHKPBQZSMSM-XSPKLOCKSA-N 140.226 1.803 0 1 ADAF endogenous,in-man CC1=C(C)[C@H]2C[C@H](O)[C@H]1C2 100779751 BRMSNMZILBBMIX-VGMNWLOBSA-N 138.210 1.724 0 1 ADAF endogenous,in-man Cc1ccc(C=CCCCO)oc1=O 2356796023 MSTFNDOWSKCNAO-UHFFFAOYSA-N 194.230 1.734 0 1 ADAF C1=C[C@@H]2[C@H]3CNC[C@H]3[C@@H]1[C@@H]1C=C[C@H]12 169330148 AEBHPPWUGKUJQL-IXJGYNTHSA-N 173.259 1.440 0 1 ADAF CC1=CC=CC=CC(=O)O1 2356787617 BNPXAGUCVOIUHA-UHFFFAOYSA-N 136.150 1.559 0 1 ADAF CCCCN1CCN=C1N(C)C 36386678 MXTAZYRZBZBVHL-UHFFFAOYSA-N 169.272 1.020 0 3 ADAF C=CC1=C[C@H](C)C[C@]1(O)C(=O)OC 1622368 VTWHZNAOMGGMOV-OIBJUYFYSA-N 182.219 1.043 0 1 ADAF C[C@H]1O[C@@]2(CCN(C)C2)CS1 27883428 AOXLYSWVDBPYOY-JGVFFNPUSA-N 173.281 1.170 0 1 ADAF Cc1cccc(C2=C(O)COC2=O)c1 473086907 DGBHPASBPJEKLO-UHFFFAOYSA-N 190.198 1.821 0 1 ADAF Cc1cc(=S)c(O)c(C(=O)O)o1 1857645261 OFGNNXAHQQSUDM-UHFFFAOYSA-N 186.188 1.721 0 1 ADAF CCC=C1C=C(C=CC(=O)O)C(=O)O1 2356576045 LNEPPGKBSBTFDF-UHFFFAOYSA-N 194.186 1.404 0 1 ADAF Cc1ccc([C@@H](C)[C@H](C)O)oc1=O 2356798931 SZVFNJKDIZEIMR-YUMQZZPRSA-N 182.219 1.433 0 1 ADAF C[C@H]1OC(=O)N2CCC=C[C@@H]12 5808308 DOIUQANRNPOOPX-RQJHMYQMSA-N 153.181 1.156 0 1 ADAF N[C@H](N=O)c1ccc([C@H](N)N=O)cc1 957756813 RPAHYKVFCGLZNC-HTQZYQBOSA-N 194.194 1.134 0 1 ADAF CC1=CC2=C(N)C=CN[C]2C=C1 2356316386 FLKLIGODMSMOHM-UHFFFAOYSA-N 159.212 1.364 0 1 ADAF C[S@@](=O)CCCCCCCCN 535384757 SSWZIHDEYOORCA-GFCCVEGCSA-N 191.340 1.664 0 1 ADAF in-vitro CC(C)C(=O)[C@@H]1[C@@H](CO)C1(C)C 14489766 FWCIPMBRFNSLQU-SFYZADRCSA-N 170.252 1.476 0 1 ADAF O=C(O)[C@H]1C=CC(O)=CC1 26247093 PZCPKEXIPASEAY-YFKPBYRVSA-N 140.138 1.089 0 1 ADAF COC/C=C(\C)COC(C)=O 141126576 WCFJRBOLZVOWJK-QPJJXVBHSA-N 158.197 1.142 0 1 ADAF COC(=O)[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C 238742638 WHKNJDDCGFFLET-BEBVASNESA-N 180.247 1.842 0 1 ADAF OCCc1nc2c(Cl)ccnc2[nH]1 586894823 WANPKIXQZHDJCX-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF N[C@H](CCn1nccc1C1CC1)N=O 957982813 XHDCPTVNIDUEIE-VIFPVBQESA-N 194.238 1.202 0 1 ADAF CC[C@H](O)C=CC=C(C)C(=O)O 2356484388 RTWLGCKAXVGDRU-QMMMGPOBSA-N 170.208 1.344 0 1 ADAF CCCc1cc(O)c(C)c(=O)o1 2356738753 XZVOTGSRPLPADY-UHFFFAOYSA-N 168.192 1.606 0 1 ADAF CC1=C(O)C=C[CH]N1 2356847397 IGHVXBQXDSGFFC-UHFFFAOYSA-N 110.136 1.097 0 1 ADAF N=Cn1occ2cncc1-2 2356611115 JYZKJGAPVBQMBK-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF CCc1ccc(CC(C)(C)O)c(=O)o1 1772602332 YLTBUTSTBPLRGO-UHFFFAOYSA-N 196.246 1.516 0 1 ADAF N=Cc1cc2oncc2[nH]1 2356284380 YUEKTFSUXWAQQO-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CC=C[C@H](O)[C@@H](C)C=CC(=O)O 2356324309 PZWFKAARULQPBT-YUMQZZPRSA-N 170.208 1.200 0 1 ADAF CN1[C@H]2CC[C@@H]1[C@H](c1ccnnc1)C2 26340 CZOBPXOJOUBLHR-GARJFASQSA-N 189.262 1.427 0 1 ADAF O=C1[C@@H]2CCCC[C@@H]1[C@@H]1C=C[C@@H]2O1 103208240 QSJWPZDWHULUIA-IMSYWVGJSA-N 178.231 1.699 0 1 ADAF N[C@H]1C[C@@H]2C[C@@H]1c1cccc(O)c12 169368089 XJALCVYCPLFDSF-ZQARSLAVSA-N 175.231 1.694 0 1 ADAF CN(C)Cc1ccc([C@H](N)N=O)cc1 957680133 NBPOYSSUYCLIAI-SNVBAGLBSA-N 193.250 1.472 0 1 ADAF C[C@@]12[C@@H](N)[C@H]3[C@H]4[C@@H]5C[C@H]3[C@H]1[C@H]5C[C@H]42 169340693 AGDMCMAFLKCRMK-WGBRPVBDSA-N 175.275 1.482 0 1 ADAF CN1CCC[C@H]([C@H]2CCCCN2C)C1 2356850661 PSDUESBLCUYLQP-NWDGAFQWSA-N 196.338 1.813 0 1 ADAF C[C@H]1CC[C@@H](C)OC1=O 14723421 QVPKQLPQAUWJAE-NTSWFWBYSA-N 128.171 1.348 0 1 ADAF CC1=CC[C@@H]2[C@H](C1)C(=O)[C@@H]1OC[C@@H]2O1 100149628 HDBHANIRFZRXAB-UYAYMFIHSA-N 194.230 1.283 0 1 ADAF CC1CCN(CCC[C@H](N)N=O)CC1 957695262 SSROYQFSAPIXHW-SNVBAGLBSA-N 199.298 1.550 0 1 ADAF C/C=C1\Nc2sccc2C(=O)N1N 958059157 VKNCNGQOVNMDSQ-QHHAFSJGSA-N 195.247 1.351 0 1 ADAF N=Cc1cc2nc[nH]c2o1 2356283385 NDFKJDJVUDUONI-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF O=Nc1cc2cc[nH]n2c1 2356283854 DPOKPVFTFXDGBT-UHFFFAOYSA-N 135.126 1.665 0 1 ADAF C[C@H](O)C1CCC(C)(NC=O)CC1 2356803401 XBFSTWOIPHKKEI-IDKOKCKLSA-N 185.267 1.062 0 1 ADAF CN1C(=O)CC[C@]1(O)[C@@H]1C=CC=CC1 1629982 IHAXSYUOUCADJF-KOLCDFICSA-N 193.246 1.060 0 1 ADAF Cc1cn2c(n1)C(=O)CC=C2 957999564 RQSYMZNARLGOSU-UHFFFAOYSA-N 148.165 1.249 0 1 ADAF CC=C(C)CC(=O)O 2356478712 OGVROELYPSGUQB-UHFFFAOYSA-N 114.144 1.427 0 1 ADAF CC(=O)O[C@@H]1CCN2CCCC[C@@H]12 238733418 JYAWVBFUJBVQLF-VHSXEESVSA-N 183.251 1.176 0 1 ADAF CC1=C2COC[C@@H](C)[C@@H]2C[C@@H]1O 13311200 ARNWFAZETRLOCG-PMVVWTBXSA-N 168.236 1.350 0 1 ADAF CC1(NC(=O)O)CCCCC1 82227638 SZIUEGFGVMDZLJ-UHFFFAOYSA-N 157.213 1.977 0 1 ADAF in-vitro C[C@H]1[C@@H](N)[C@H]1c1ccccc1 104637044 VYDUHLWMQFOCQJ-SZEHBUNVSA-N 147.221 1.747 0 1 ADAF CC(C)(C)[C@H]1OCC[C@@H]1[C@@H](N)N=O 957756845 UPUDUYMUCIRQPD-FXQIFTODSA-N 186.255 1.489 0 1 ADAF Cc1cccc2oc(=O)c(O)c(O)c12 13334494 HPLWNJIJUNUUJG-UHFFFAOYSA-N 192.170 1.513 0 1 ADAF CN1CCC[C@@H]1c1ccc(F)nc1 13444109 KQCRJWUYEISYJL-SECBINFHSA-N 180.226 1.987 0 1 ADAF C/C=C/C[C@H]1COCCC(N)=N1 26578740 TVHKACZATXIHPC-SGJFDWMWSA-N 168.240 1.099 0 1 ADAF C[C@@H]1[C@@H](O)CC[C@@H]2CCCN[C@@H]21 238730954 BSPUVYFGURDFHE-XFWSIPNHSA-N 169.268 1.145 0 1 ADAF Cc1ccc([C@H](N)N=O)nc1 957756753 NABNFNGRYYHBRF-SSDOTTSWSA-N 151.169 1.114 0 1 ADAF COC(=O)C1=CC(C)(C)CC[C@H]1O 1772608065 DTLDGAQUUVCLEC-MRVPVSSYSA-N 184.235 1.267 0 1 ADAF OCCC[C@H](F)C(F)F 1857553041 MRXPTYWLYRQWPK-BYPYZUCNSA-N 142.120 1.362 0 1 ADAF CN(C)[C@H]1CCCCC=CC(=O)NC1 263591111 BMTGLNIPZKSQPM-JTQLQIEISA-N 196.294 1.163 0 3 ADAF Fc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 6536627 DCJIJGZSYBOUGL-BBBLOLIVSA-N 192.237 1.829 0 1 ADAF Cn1cnc(-c2cccnc2)c1 14949840 IMFKJIBLFGZFSW-UHFFFAOYSA-N 159.192 1.482 0 1 ADAF OCCCC(F)(F)CF 220870676 XNPRRDIYJVLLBC-UHFFFAOYSA-N 142.120 1.364 0 1 ADAF CC[C@@H](C)COC(=O)COC(C)=O 230507282 OBQRYHNHTBHZOI-SSDOTTSWSA-N 188.223 1.139 0 1 ADAF in-vitro CCC=CC[C@@H]1C=CC(=O)O1 2356635789 LBJZIOKZMWWEQD-MRVPVSSYSA-N 152.193 1.824 0 1 ADAF Cc1cc(-c2ccc(C(=O)O)[nH]2)on1 1653627 OETMYTKMPUTIEZ-UHFFFAOYSA-N 192.174 1.676 0 1 ADAF OCN(O)CCCc1ccccc1 33821513 GELOPWXSYZDPJT-UHFFFAOYSA-N 181.235 1.260 0 1 ADAF in-vivo N=Cn1cc2nccc-2o1 2356284207 SANGRHJATKOIBK-UHFFFAOYSA-N 135.126 1.036 0 1 ADAF Cc1nc(C(C)C)n2c(O)nncc12 29410604 NVTHVHDUSXNLEH-UHFFFAOYSA-N 192.222 1.262 0 1 ADAF CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O 33821272 YKQLYDHGCIEUMU-AEJSXWLSSA-N 197.278 1.582 0 1 ADAF in-vitro N[C@@H]1C[C@@H]2C[C@@H]3C[C@@H](C2)C[C@@H]31 141771967 QHBXVCQWOXVNJK-SQQIUAQRSA-N 151.253 1.770 0 1 ADAF N[C@H](N=O)c1ccc(C(=O)O)cc1 957756606 CVQGNPBRYKBSEE-SSDOTTSWSA-N 180.163 1.109 0 1 ADAF Cc1c(O)cc([C@@H](C)[C@H](C)O)oc1=O 2356825366 HCULHNPJKWMRJT-FSPLSTOPSA-N 198.218 1.138 0 1 ADAF Cc1csc2c3ncnc-3ncn12 969139 ROLARZKKVLAFTG-UHFFFAOYSA-N 190.231 1.599 0 1 ADAF C1=C(c2cncnc2)[C@@H]2CC[C@H](C1)N2 26170097 DZWBSHFXIBVGAJ-ONGXEEELSA-N 187.246 1.384 0 1 ADAF C[C@@H](O)/C=C/C1=[N+](C)CCCC1 72120566 FLGILCVGFALGKL-XCODYQFDSA-N 168.260 1.191 0 1 ADAF CC[C@](C)(N)CC[S@](C)(=N)=O 209736902 ROCLWLHJSYAVQF-WRWORJQWSA-N 178.301 1.180 0 1 ADAF O=C1C=CC[C@@H](c2ccco2)O1 72124610 YPYRZNTXRLBRIR-QMMMGPOBSA-N 164.160 1.824 0 1 ADAF CCO[C@@H]1OC(=O)C(Cl)=C1Cl 140090333 NREPTDJVELVNOU-ZCFIWIBFSA-N 197.017 1.595 0 1 ADAF Cc1cccc(N2O[C@H]3C=C[C@@H]2C3)n1 34455186 IOAHNRANARYQAB-ZJUUUORDSA-N 188.230 1.839 0 3 ADAF N=C1SC[C@H]2CCCCN12 28368093 SNACQVKQOYWYPP-ZCFIWIBFSA-N 156.254 1.522 0 1 ADAF N[C@]12CC[C@@H](C1)c1cc(O)ccc1C2 100681256 DFSSMHNALDJDLI-CABZTGNLSA-N 189.258 1.913 0 1 ADAF C/[O+]=c1\cccc2ssnc1-2 17188030 FSFLMIZGLQGKLM-UHFFFAOYSA-N 184.265 1.835 0 1 ADAF C=C[n+]1ccc(-c2cc[n+](C)cc2)cc1 49045633 OJVQRGRXOXSCRD-UHFFFAOYSA-N 198.269 1.566 0 1 ADAF O=C1N=C(c2ccccc2)CC=C1O 95921366 OERUTQQJGIUXIC-UHFFFAOYSA-N 187.198 1.848 0 1 ADAF in-vitro C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1 98208297 ZPHKBVTUIABAIO-RXMQYKEDSA-N 195.193 1.248 0 1 ADAF in-vitro CC[C@H]1O[C@@]2(C)OCC[C@H]1O2 100773214 CWTQYXSFDFSPQG-BWZBUEFSSA-N 158.197 1.274 0 1 ADAF endogenous,in-man CC=CCC[C@@]1(O)C[C@H](O)CCO1 2356491775 PGFGQZTWEGYCRM-ZJUUUORDSA-N 186.251 1.203 0 1 ADAF N[C@H]1CC(=O)c2csc(Cl)c21 3357 VXALZHBJUWFQCN-BYPYZUCNSA-N 187.651 1.988 0 1 ADAF Cc1noc([C@@H]2C[C@H]3CCN(C3)C2)n1 13883541 AFZFYJYDVFKCOK-RKDXNWHRSA-N 193.250 1.187 0 1 ADAF CCCC[C@H]1COCC(=O)O1 95626048 XTCQDNHLNWLJMO-ZETCQYMHSA-N 158.197 1.119 0 1 ADAF in-man C=CC=C[C@@H]1OC(=O)[C@@H](CCC)[C@@H]1O 2356788791 CLZDSPMLLVOAQE-GUBZILKMSA-N 196.246 1.431 0 1 ADAF C[C@@H]1CC/C=C\[C@@H](O)/C=C\C(=O)O1 169371320 DNUDFISZTSNQPJ-WNVAADIKSA-N 182.219 1.185 0 1 ADAF NC[C@H]1CC[C@H](c2cnc[nH]2)C1 653895447 OCAVWRASUZEXJS-YUMQZZPRSA-N 165.240 1.252 0 1 ADAF C[C@@H]1CCC[C@@H]2CC(=O)O[C@@]2(C)O1 2356409861 UWIWTVMSDDWOMV-NQMVMOMDSA-N 184.235 1.855 0 1 ADAF CC(C)(Cl)c1nc2cncnc2[nH]1 587007963 JVGYNLVQJYYNNA-UHFFFAOYSA-N 196.641 1.827 0 1 ADAF CCCC[C@@H](O)C1=C[N+](=O)CC=C1 199200130 DPSRLGMNDRBSQG-SNVBAGLBSA-N 182.243 1.770 0 3 ADAF O=C(O)[C@@H]1C=CC(O)=CC1 26247098 PZCPKEXIPASEAY-RXMQYKEDSA-N 140.138 1.089 0 1 ADAF C/C=C/c1cc(C)cc(=O)o1 103203551 JFZBGKBKKHXCAU-ONEGZZNKSA-N 150.177 1.981 0 1 ADAF COc1cc(CNC(C)=O)ccc1F 1857572673 JKYGSENSNPJFBY-UHFFFAOYSA-N 197.209 1.470 0 1 ADAF CC12C[C@@H]3C[C@@H](C1)CC(NN)(C3)O2 101668518 SKEGXTYBWNYQFR-DKEVHCRPSA-N 182.267 1.145 0 1 ADAF Cc1ccc(C2=C(O)COC2=O)cc1 217081606 AABKQBNCAREVSD-UHFFFAOYSA-N 190.198 1.821 0 1 ADAF C[C@H]1CC(=O)[C@@H]2O[C@@]1(C)OC2(C)C 26645640 DQGCUKNOOFZNBM-HKPALBBZSA-N 184.235 1.506 0 1 ADAF Cc1c(O)cc(C(C)C)oc1=O 198837861 SRGRIOXSONGZCM-UHFFFAOYSA-N 168.192 1.777 0 1 ADAF N[C@@H](Cc1ccc(Cl)cc1)N=O 957605623 LIXPVTUSKPSRRJ-MRVPVSSYSA-N 184.626 1.934 0 1 ADAF N[C@@H](N=O)c1cccc(CN=O)c1 957756579 ARUOMWKFIJSPFR-QMMMGPOBSA-N 179.179 1.677 0 1 ADAF NC1[C@H]2CC[C@@H]1c1ccccc12 5934900 AIGGDKWINIMWNQ-ZACCUICWSA-N 159.232 1.989 0 1 ADAF CN1C[C@@H]2C[C@@]2(c2cccs2)C1 169290905 MHZRWPXTIYCXRZ-WCBMZHEXSA-N 179.288 1.951 0 1 ADAF CC(C)=CC[C@@H](O)C(C)=CCO 2356539486 PTCYLOJKSMVJTR-SNVBAGLBSA-N 170.252 1.642 0 1 ADAF O=C1N[C@H]2CC/C=C/CC[C@@H]12 33849011 LGFGPHLZVAEHME-FLPBZWPXSA-N 151.209 1.231 0 1 ADAF Nc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100056364 NGZSDCWNZXUZGG-AXFHLTTASA-N 189.262 1.272 0 1 ADAF CC[C@H]1C[C@@H]2C[C@H](NC(C)=O)[C@@H]1C2 169686789 DUPBBXMGYXAPCU-MMWGEVLESA-N 181.279 1.947 0 1 ADAF CO[C@H]1CC(=O)c2cnccc21 2356401196 WCSZBELATTZMCM-VIFPVBQESA-N 163.176 1.356 0 1 ADAF Cc1nc(C)[n+]([O-])c2ccccc12 15121079 SUUUDCKBHSODEL-UHFFFAOYSA-N 174.203 1.485 0 1 ADAF C[C@@H]1CC[C@]2(CN3CCC2CC3)O1 29326649 SFKRAFHGSCEDLN-MWLCHTKSSA-N 181.279 1.650 0 1 ADAF O=C(O)c1cccc2cc(O)oc12 958011393 PKHUOXNEVATHNG-UHFFFAOYSA-N 178.143 1.837 0 1 ADAF CC[C@@H]1O[C@@H](C)Cc2[nH]nc(O)c21 95569410 QVYSJMSWVJJUEI-FSPLSTOPSA-N 182.223 1.528 0 3 ADAF C[C@@]12CC[C@H]3C[C@]1(C(N)=O)OC[C@]32C 40478 IEKXOKKGACYOKS-CDEVMZEPSA-N 195.262 1.067 0 1 ADAF CC(=O)O[C@H](C)N1CCCC[C@@H]1C 103280523 BDAJYXDJJHOYSE-DTWKUNHWSA-N 185.267 1.770 0 1 ADAF c1ccc2c(c1)C[C@@H]1[C@H]2CC2=NCCN21 169333800 PJJWETOUTBJQJZ-NWDGAFQWSA-N 198.269 1.813 0 1 ADAF CCCCC[C@@H](O)C=CC(=O)O 2356698872 RLNIWODKAMVILO-MRVPVSSYSA-N 172.224 1.568 0 1 ADAF O=C1OC(c2ccccc2)=NC12CC2 3633140 BGLLCYNAEQRVGF-UHFFFAOYSA-N 187.198 1.523 0 1 ADAF CCC1=CC[C@@H](C(=O)O)C=C1 26247781 VMFFLLZZMWJPKN-QMMMGPOBSA-N 152.193 1.984 0 1 ADAF O=C(O)/C(F)=C\C=C(\Cl)C(=O)O 85591820 AUZQKGNNVCTGOX-ZPUQHVIOSA-N 194.545 1.132 0 1 ADAF in-vitro CC1=CC[C@@H]2[C@H](C)C(=O)C[C@@]12O 2356490073 VPXAKEICIWYNGX-QXFUBDJGSA-N 166.220 1.293 0 1 ADAF OC1[C@H]2CC[C@@H]1[C@@H]1[C@@H]3C=C[C@@H](C3)[C@@H]21 17191519 NGFZLQIRULRVPV-BQKIBJJASA-N 176.259 1.825 0 1 ADAF CC(=O)NC(=C(O)O)C(C)C 69488628 NWOWOGFVKMLOOS-UHFFFAOYSA-N 159.185 1.064 0 1 ADAF endogenous,in-vitro C[C@H]1CC[C@@H](C)[C@]12CCOC2=O 253654719 CQORSWAIFJDWPQ-DIYOJNKTSA-N 168.236 1.986 0 1 ADAF in-vivo c1cc([C@@H]2CCN(CC3CC3)C2)n[nH]1 621431853 RVNOHLIBOAMTCI-SNVBAGLBSA-N 191.278 1.609 0 1 ADAF Cc1cccc(CCCN(O)C=O)n1 14976920 FJYUGRZKJXCRFF-UHFFFAOYSA-N 194.234 1.170 0 1 ADAF in-vivo CC(=O)O[C@H](C)N1CCCC[C@H]1C 103280521 BDAJYXDJJHOYSE-RKDXNWHRSA-N 185.267 1.770 0 1 ADAF CC1=C2COC(=O)[C@@H](C)[C@H]2CC1 14557127 YOOGDQUSAKDEKI-JGVFFNPUSA-N 166.220 1.906 0 1 ADAF c1nncc2c1CC[C@H]1CC[C@@H]2N1 26169275 LTIPDERNXOOAIX-WPRPVWTQSA-N 175.235 1.216 0 1 ADAF C[C@H]1CC[C@@H]2[C@H](C)COC(=O)[C@@H]12 38312313 LSRNBGXEEKNZHN-KDXUFGMBSA-N 168.236 1.842 0 1 ADAF NC[C@@H](O)/C1=C\CCC=CCC1 169332726 PZFXHRKJENHBSF-HBEIRYPESA-N 167.252 1.363 0 1 ADAF C=CC=C[C@@H]1OC[C@@](O)(CCC)[C@@H]1O 2356392002 LGVYGWVIDSBECZ-AXFHLTTASA-N 198.262 1.020 0 1 ADAF CC1=CC(=O)N2[C@@H](C(C)C)CO[C@@H]2O1 5757616 NMWNOZRZCVJUBI-PSASIEDQSA-N 197.234 1.087 0 1 ADAF C[C@@H]1CC(=O)[C@@H]2O[C@@]1(C)OC2(C)C 26645636 DQGCUKNOOFZNBM-PMVVWTBXSA-N 184.235 1.506 0 1 ADAF COC(=O)[C@]1(C)OC2(C)CCC1CC2 2356380352 BRIWRDMFDSFREJ-BOBPJJCASA-N 198.262 1.897 0 1 ADAF O=C(O)CC=CCCCC(=O)O 2356284696 QWWZNXBOJLOHGI-UHFFFAOYSA-N 172.180 1.272 0 1 ADAF O=NN1[C@@H]2C[C@@H](O)[C@H]1c1ccccc12 71296718 VBVGBWNXEVIAOH-OPRDCNLKSA-N 190.202 1.530 0 1 ADAF CC1(C)[C@@H]2CCC(=O)[C@@H]1C[C@@H]2O 102948546 YIQLJMHABDPHNX-FJXKBIBVSA-N 168.236 1.373 0 1 ADAF Nc1ncc(Cc2ccc(O)cc2)[nH]1 142523492 QSZQYEDIDGSVPT-UHFFFAOYSA-N 189.218 1.288 0 1 ADAF CN(C)Cc1ccc([C@@H](N)N=O)cc1 957680132 NBPOYSSUYCLIAI-JTQLQIEISA-N 193.250 1.472 0 1 ADAF COc1ncc(C)cc1OC(C)=O 1772589834 DREUHCIZSCJTOZ-UHFFFAOYSA-N 181.191 1.324 0 1 ADAF C[C@H]1CCC[C@@]12CCOC2=O 26721117 IDYXKZWAEUMDEE-IONNQARKSA-N 154.209 1.740 0 1 ADAF in-vivo COc1cccc2c1[C@@H]1C[C@H]2C[C@@H]1N 27550763 RYBZYYNHNNJNNT-SFGNSQDASA-N 189.258 1.997 0 1 ADAF CO[C@@H](c1ccccc1C)C1CNC1 150024073 MHSDMSZHDYBCRG-GFCCVEGCSA-N 191.274 1.902 0 1 ADAF CCC/C=C/C=C/[C@@H](O)CC(=O)O 263614631 PHDSHECSYICDQB-QLZAQQANSA-N 184.235 1.735 0 1 ADAF in-vitro N[C@H](N=O)c1ccco1 957756774 OSCLBOYKBIOULV-RXMQYKEDSA-N 126.115 1.003 0 1 ADAF CCCCO[C@@H](C)OC 13380434 DGUULUIJEFJCKG-ZETCQYMHSA-N 132.203 1.796 0 1 ADAF endogenous,in-man O=NN1[C@H]2C[C@@H](O)[C@@H]1c1ccccc12 169353998 VBVGBWNXEVIAOH-AEJSXWLSSA-N 190.202 1.530 0 1 ADAF CCOC1=CC[C@@H]2CC[C@H]1N2C 238738157 PXLVPMMLLRSAJQ-DTWKUNHWSA-N 167.252 1.773 0 1 ADAF CN(C)[C]1C=C(N)C2=C(CCCC2)N1 2356849027 RQGRGOCNBOBDBL-UHFFFAOYSA-N 192.286 1.311 0 1 ADAF C[C@H]1C[C@@H]2SC=C[C@@H]2CN1 29039119 KITJLRGIMIMTAS-RNJXMRFFSA-N 155.266 1.614 0 1 ADAF C[n+]1ccc(-c2cccc(O)c2)cc1 29135562 AQJFUWGGPRYFRC-UHFFFAOYSA-O 186.234 1.884 0 1 ADAF CCCCCC[C@@H]1COCC(=O)O1 95620430 DDMSZJBFTYIFQQ-SECBINFHSA-N 186.251 1.899 0 1 ADAF endogenous,in-man CN1C[C@@H](O)c2cc([O])c(O)cc21 100770538 YNKQTALYBHMWCC-SECBINFHSA-N 180.183 1.019 0 1 ADAF endogenous,in-man O=C(O)CCCCN1C=CC=CC1 2356858964 TXLQNDZXYRSHJJ-UHFFFAOYSA-N 181.235 1.627 0 1 ADAF CN(C)Cc1cccc2nc(N)oc12 299836835 IAFHDYLAFXTCGP-UHFFFAOYSA-N 191.234 1.472 0 1 ADAF CCOC(=O)C=CCCC[C@H](C)O 2356394965 IMWMUIJDODQYOR-VIFPVBQESA-N 186.251 1.657 0 1 ADAF CN1C[C@@H]2C[C@]2(c2ccccc2)C1 39332068 BRRQVOUOKJMALO-NWDGAFQWSA-N 173.259 1.890 0 1 ADAF CC(C)C[C@H](C(=O)O)[C@@H]1CS1 1857633331 QMGPQFXPKGIUMG-BQBZGAKWSA-N 174.265 1.849 0 1 ADAF CCOC(=O)[C@H](C(C)=O)C1CC=CC1 5830740 KUQJHADCWCBFRL-SNVBAGLBSA-N 196.246 1.721 0 1 ADAF Clc1ccc([C@H]2C[C@H]3CN[C@@H]32)cn1 28456689 WASSGTQTHYJCME-XKSSXDPKSA-N 194.665 1.810 0 1 ADAF CCc1nnc(O)n2c(C)nc(C)c12 29415995 ZTEKSQLQOGIDOB-UHFFFAOYSA-N 192.222 1.009 0 1 ADAF O=C1C[C@@H](Sc2ccccc2F)N1 299866147 OMFNQVPITQEWRT-SECBINFHSA-N 197.234 1.764 0 1 ADAF Cc1ccccc1C[C@@H](N)N=O 957756697 IUNXZLICUSZXHK-VIFPVBQESA-N 164.208 1.589 0 1 ADAF COc1ccc([C@H](N)N=O)cc1O 958538214 YYXDWYGZNBNMAN-MRVPVSSYSA-N 182.179 1.125 0 1 ADAF CC1=NN=C2CC(C)(C)CC(NO)=C12 104036353 RHDAPZIRWRHOAH-UHFFFAOYSA-N 193.250 1.870 0 3 ADAF CC(C)(O)C1=C[C@@H]2CC[C@@]1(C)O2 15169534 VXAXKTVLBFZQGV-OIBJUYFYSA-N 168.236 1.635 0 1 ADAF CC[C@@H](C)c1nc2c[nH]c(=N)[nH]c-2n1 587956515 RZTXOPWELYJMAU-RXMQYKEDSA-N 191.238 1.231 0 1 ADAF CCCC(=CCCC(=O)O)C(=O)O 2356787039 BFJJDNGTCYTNRA-UHFFFAOYSA-N 186.207 1.662 0 1 ADAF CN1C[C@H]2C[C@]2(c2cccs2)C1 101167894 MHZRWPXTIYCXRZ-SCZZXKLOSA-N 179.288 1.951 0 1 ADAF C[C@]12[C@@H](N)[C@@H]3[C@H]4C[C@@H]5[C@H](C[C@H]1[C@@H]53)[C@H]42 253636706 AGDMCMAFLKCRMK-KAOOFRAJSA-N 175.275 1.482 0 1 ADAF CS[C@H](C)C[C@@H](CN)CC(=O)O 1857637470 MSBBEWFKFWYSOT-RNFRBKRXSA-N 191.296 1.178 0 1 ADAF CCC=CCC=CCO 2356698128 INXWZSVGTHMNEU-UHFFFAOYSA-N 126.199 1.891 0 1 ADAF C[C@H]1CC[C@@](O)(C2CC2)C[C@@H]1O 13429398 NTSNDVXMQVLQPO-HGNGGELXSA-N 170.252 1.308 0 1 ADAF endogenous,in-man N[C@H]1[C@@H]2CC[C@@H]1c1cc(O)ccc12 100698752 NAOFMPIVMLVDMB-KKZNHRDASA-N 175.231 1.694 0 1 ADAF CC[C@H](O)C=CC(=O)NCC(C)C 2356683747 CHVSACQEPFATBT-VIFPVBQESA-N 185.267 1.086 0 1 ADAF CNC(C)=CC(=O)Oc1ccccc1 2356320645 XIRHIYLVHCKWDC-UHFFFAOYSA-N 191.230 1.715 0 1 ADAF CNc1ccc(/C=C\CCCO)cn1 61898003 NZWNXHGXCYBEKD-HYXAFXHYSA-N 192.262 1.909 0 3 ADAF CC/C=C\C[C@@H]1C=CC(=O)O1 14649437 LBJZIOKZMWWEQD-TUUFMJSCSA-N 152.193 1.824 0 1 ADAF COC(=N)CCC=C[S@](C)=O 2356712034 LHNVBEQNPMSLME-NSHDSACASA-N 175.253 1.282 0 1 ADAF CC[C@H](O)CCc1ccc(C)c(=O)o1 2356796344 NDFJYZCPYCMSTJ-VIFPVBQESA-N 196.246 1.652 0 1 ADAF O=C1CC[C@H]2[C@H](O1)C2(Cl)Cl 100840456 UYXKTFSMZDFGBP-UCORVYFPSA-N 181.018 1.496 0 1 ADAF C=CC=CC=C[C@@](O)(CO)CCC 2356791405 GQIXJCIALNXFRJ-LLVKDONJSA-N 182.263 1.808 0 1 ADAF OC1[C@@H]2CC[C@@H]1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]21 195492775 NGFZLQIRULRVPV-KIEHRXPLSA-N 176.259 1.825 0 1 ADAF CCCC1=CC(=CC=CCO)OC1=O 2356794663 LHWZKEKNRRLGSK-UHFFFAOYSA-N 194.230 1.702 0 1 ADAF c1cc2c(cn1)[C@@H]1CC[C@@H](CC2)N1 100692875 TXCZFZKWSPPSHR-KOLCDFICSA-N 174.247 1.821 0 1 ADAF O=C1CCCN2C=CSC2=N1 103024613 MKSONIJIOKXPKK-UHFFFAOYSA-N 168.221 1.183 0 1 ADAF N[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2C[C@H]2[C@H]1[C@H]3[C@H]42 169362724 QJVKRKOJYPDHKU-LZVZJOSWSA-N 161.248 1.092 0 1 ADAF CC(C)CCC(=O)[C@@]12C[C@H]1COC2=O 2356325173 NJQWHNPHQHOGBD-GZMMTYOYSA-N 196.246 1.555 0 1 ADAF CC=CC=C1C=C[C@@H]2NCCC[C@@]12O 2356785510 AHOGYJASUMLRRS-NWDGAFQWSA-N 191.274 1.542 0 1 ADAF C[C@@H]1C=CCN(N=O)C1 6037798 LZLPRAJXUGVUMU-ZCFIWIBFSA-N 126.159 1.176 0 1 ADAF Clc1ccc([C@H]2C[C@H]3NC[C@H]23)cn1 6040321 UMECXVPVGNYXDP-IWSPIJDZSA-N 194.665 1.810 0 1 ADAF CCCN1C(=N)NCc2cccnc21 1772648215 XHVWMOZUVDXKGO-UHFFFAOYSA-N 190.250 1.336 0 1 ADAF O=C1OCC[C@H]2CC=CC(O)=C12 2356458637 PVXKKFZVJAJFRA-ZCFIWIBFSA-N 166.176 1.322 0 1 ADAF N#[N+]c1nc(CC(=O)O)cs1 26292742 FQQMNDIVCJHMKV-UHFFFAOYSA-O 170.173 1.255 0 1 ADAF CC[C@@H](C)C(NC=N)=C(O)O 100389318 IZVTXUGUQSJEQE-RXMQYKEDSA-N 158.201 1.514 0 1 ADAF endogenous,in-vitro CC(=O)c1cc(C(C)C)oc(=O)c1O 238789606 DNFIKAMZHXYRGX-UHFFFAOYSA-N 196.202 1.671 0 1 ADAF OCCc1nc2cc(Cl)ncc2[nH]1 586894799 VDUSWWBFOPXECB-UHFFFAOYSA-N 197.625 1.146 0 1 ADAF Cn1c(O)cc2cc(N)ccc21 957968172 LDARQVQOLBOOJQ-UHFFFAOYSA-N 162.192 1.466 0 1 ADAF c1cncc(N2C[C@@H]3CC[C@@H]2CN3)c1 100068260 IKJZJZXKGKENDY-GXSJLCMTSA-N 189.262 1.022 0 1 ADAF Cc1c(N)cccc1OC=O 238748205 MGNXFKGUZOIYKK-UHFFFAOYSA-N 151.165 1.112 0 1 ADAF CC1=C[C@H](C(C)C)NC(=S)N1 473136971 VUXBOJSYASZPBI-SSDOTTSWSA-N 170.281 1.393 0 1 ADAF CC=CC=CC[C@](O)(C=CC)CO 2356487115 OXRRGRAFJNBWTL-LLVKDONJSA-N 182.263 1.808 0 1 ADAF C[C@@H](O)C[C@]1(C)CC=CC(=O)O1 2356520425 MPNRRWXMYCTIKL-APPZFPTMSA-N 170.208 1.019 0 1 ADAF N=Cc1noc2[nH]ccc12 2356621302 VPEZRKYLKQXNFS-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF O=C1CCN2Cc3ccccc3N[C@@H]12 167624734 IGCRLEDEQRIISS-LLVKDONJSA-N 188.230 1.213 0 1 ADAF COC(=O)C1=CC[C@H](C(C)=O)CC1 197152277 AYWJWJZBYZSRJP-QMMMGPOBSA-N 182.219 1.475 0 1 ADAF C[C@@H]1O[C@@H](c2ccc(CO)o2)O[C@@H]1C 2356729004 ZSYMPRISGPGKDJ-MTBHXBHISA-N 198.218 1.594 0 1 ADAF N=C1SC[C@@H]2CCCN12 28355705 OZJMNUREDLPRDT-YFKPBYRVSA-N 142.227 1.132 0 1 ADAF Cc1nccc2[nH]c([C@@H]3O[C@H]3C)nc12 586916821 FYOCGJQPTCWENB-IMTBSYHQSA-N 189.218 1.726 0 1 ADAF Cc1ccnc([C@@H](N)N=O)c1 957756728 KPJMKDJICJAZIJ-ZETCQYMHSA-N 151.169 1.114 0 1 ADAF C=C1C=C(C)n2c(C=O)cnc2N1 958003412 HTJFJPRMWVMGJY-UHFFFAOYSA-N 175.191 1.496 0 1 ADAF C[C@@H]([C@H]1CCOC1=O)C(F)(F)F 1857567509 AVOMKDGPPFMZQI-CRCLSJGQSA-N 182.141 1.748 0 1 ADAF CSC1=N/C(=C(/C)N=O)C=NN1 103847854 GSNZMLZFLONJGR-PLNGDYQASA-N 184.224 1.292 0 3 ADAF C1=C(c2cncnc2)[C@H]2CC[C@H](C1)N2 101215550 DZWBSHFXIBVGAJ-GXSJLCMTSA-N 187.246 1.384 0 1 ADAF N=Cc1n[nH]c2ccoc12 2356500312 RKUNGONIAHYZFT-UHFFFAOYSA-N 135.126 1.154 0 1 ADAF CCc1cc(O)c(CC)c(=O)o1 2356808600 YZKHJSNBJTVBQW-UHFFFAOYSA-N 168.192 1.470 0 1 ADAF CC12CCC(C)(CC1)C(=O)O2 245995 BYUDJWDCBGVIAW-UHFFFAOYSA-N 154.209 1.882 0 1 ADAF CCC1=[N+](CC)CCN1CC 1639393 DJELCITUZVINNO-UHFFFAOYSA-N 155.265 1.163 0 1 ADAF c1coc(-c2csnn2)c1 66252825 QUONRIWHYHDZKE-UHFFFAOYSA-N 152.178 1.798 0 1 ADAF N[C@@H]1C[C@@H]2C[C@@H]1c1cccc(O)c12 100681373 XJALCVYCPLFDSF-NBEYISGCSA-N 175.231 1.694 0 1 ADAF CC1=CC[C@@H]2[C@@H]3CO[C@H](O3)[C@@H](O)[C@@H]2C1 102554313 AQJAZPKZXVUTOM-HPENLJRUSA-N 196.246 1.075 0 1 ADAF CC[C@@H]1OC(=O)[C@H](C)C[C@H]1C 149312387 TUTVYKJWIWCAEN-PRJMDXOYSA-N 156.225 1.984 0 1 ADAF CC(=O)O[C@H]1CCN2CCCC[C@@H]12 2356629584 JYAWVBFUJBVQLF-UWVGGRQHSA-N 183.251 1.176 0 1 ADAF O=C(O)Cn1cc2c(n1)CCCCC2 4103934 JAQGEGJZBQCNKL-UHFFFAOYSA-N 194.234 1.237 0 3 ADAF N[C@@]12CC[C@H](C1)c1c(O)cccc1C2 100681488 KEQGWRINAFQXIE-BXKDBHETSA-N 189.258 1.913 0 1 ADAF O=Nn1ccc2cc[nH]c21 2356382699 KMDONARRLKMUJK-UHFFFAOYSA-N 135.126 1.499 0 1 ADAF CCCC[C@@H]1C[C@H](O)[C@H](C)C(=O)O1 2356700796 YZVWDUZYOLWOOP-YIZRAAEISA-N 186.251 1.489 0 1 ADAF C[C@@]12CC[C@H]3C[C@@]1(C(N)=O)OC[C@]32C 169299775 IEKXOKKGACYOKS-VFRUTBLMSA-N 195.262 1.067 0 1 ADAF CC(C)(Cl)c1nc2ncc[nH]c-2n1 587007038 ATPKXCCVAYRDRB-UHFFFAOYSA-N 196.641 1.778 0 1 ADAF c1ccc(-c2cnn3ncccc23)nc1 1857608079 NOBKTOONEPQMFJ-UHFFFAOYSA-N 196.213 1.791 0 1 ADAF COc1cc(C)c2c(c1O)OCO2 2356722038 WSHIQZASOWKGFT-UHFFFAOYSA-N 182.175 1.438 0 1 ADAF S=C1SC[C@@H]2CCCN12 5600470 WDPQMHSMDSUSGJ-YFKPBYRVSA-N 159.279 1.483 0 1 ADAF Cc1cccc([C@H]2CN(C)C(N)=N2)c1 27716533 MEUOSWUYBGEIMK-SNVBAGLBSA-N 189.262 1.296 0 1 ADAF C1=C[C@H]2N[C@@H]1c1ccncc12 28864662 TVUICQBXCFWNFY-DTWKUNHWSA-N 144.177 1.337 0 1 ADAF NC[C@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C[C@H]1CN 31490637 ADDZHZUZVQDCOP-DDYHOKDCSA-N 194.322 1.202 0 1 ADAF C[S@](=O)CCCCCCCN 535384528 NEMIGFQIONIZCH-NSHDSACASA-N 177.313 1.274 0 1 ADAF in-vitro C1=C[C@@H]2C=C[C@@H]2C1 64624372 PZWQRDVVVKIYLX-RQJHMYQMSA-N 92.141 1.749 0 1 ADAF in-vitro C/C=C\C=C/C=C\C(=O)OC 207430842 TXBNJWACVBJFRS-QMGPHSPGSA-N 152.193 1.848 0 1 ADAF CC(=CCC[C@H](C)CC(=O)O)CO 2356408437 FXJVPEWBULIKRY-QMMMGPOBSA-N 186.251 1.816 0 1 ADAF Cn1c(N)nc2sccc21 63539538 CEYGJHYWLYBCSP-UHFFFAOYSA-N 153.210 1.217 0 1 ADAF Cc1cccc([C@@H]2CN(C)C(N)=N2)c1 27716527 MEUOSWUYBGEIMK-JTQLQIEISA-N 189.262 1.296 0 1 ADAF C=C1C=CC=CC1=N 64625093 JTRAPHDTVNJQPR-UHFFFAOYSA-N 105.140 1.688 0 1 ADAF in-vitro CNCC(=O)C[C@H](CC(C)C)C(C)=O 96178215 WUXWFMUCGZISHS-JTQLQIEISA-N 199.294 1.416 0 1 ADAF CC[C@H](C)c1nc2c[nH]c(=N)[nH]c-2n1 587956517 RZTXOPWELYJMAU-YFKPBYRVSA-N 191.238 1.231 0 1 ADAF CC(C)(O)C=Cc1cc(O)ccc1O 2356559304 FPQNIOJCFXSRSC-UHFFFAOYSA-N 194.230 1.882 0 1 ADAF CC=CC=CCC1=C(CO)C(=O)OC1 2356728485 LAMBAYZUKHNVHC-UHFFFAOYSA-N 194.230 1.355 0 1 ADAF C[C@H]1OCC2(CCN(C)CC2)S1 27900827 GBBNNLPEDUMLTK-QMMMGPOBSA-N 187.308 1.560 0 1 ADAF COc1cccc2c1[C@@H](O)C[C@@H](C)O2 2356324408 IKMJJUOTBFIXHX-SFYZADRCSA-N 194.230 1.900 0 1 ADAF c1noc(-c2cc[nH]c2)n1 2356473003 PVXQDRBKYBYEAR-UHFFFAOYSA-N 135.126 1.065 0 1 ADAF C[C@H]1CC[C@](O)(C2CC2)C[C@@H]1O 13429394 NTSNDVXMQVLQPO-UJNFCWOMSA-N 170.252 1.308 0 1 ADAF endogenous,in-man C=CC(=CCO)CC 2356329089 SALZUZSIQDLWMV-UHFFFAOYSA-N 112.172 1.501 0 1 ADAF CC(C)CCCc1nc(O)cc(O)n1 653825409 OTIGUDGRAQTPGV-UHFFFAOYSA-N 196.250 1.867 0 1 ADAF CC(C=CC(=O)O)=C[C@@H](C)[C@@H](C)O 2356832240 JTXXHMCWJDPLQS-RKDXNWHRSA-N 184.235 1.590 0 1 ADAF CC(C)C[C@@H]1C[C@@H](C(=O)O)C(=O)O1 95618090 ODKYFEYTVOPOOV-RQJHMYQMSA-N 186.207 1.049 0 1 ADAF endogenous,in-man CC1(C)[C@@H]2CC(=O)O[C@]1(C)C[C@H]2O 100897778 CLHVOQQIYBCJNZ-BRDIYROLSA-N 184.235 1.099 0 1 ADAF in-vitro CCCCN1CCCN=C1CN=O 169726212 LPTCTROBTVMZOQ-UHFFFAOYSA-N 183.255 1.657 0 1 ADAF N[C@H](Cc1ccsc1)N=O 958070324 IFUFYLYDUWLLPL-LURJTMIESA-N 156.210 1.342 0 1 ADAF CCCCO[C@H](C)OC 13380435 DGUULUIJEFJCKG-SSDOTTSWSA-N 132.203 1.796 0 1 ADAF endogenous,in-man C[C@@H](C1=NCCN1C)c1cccnc1 13491697 AOLPFQDXJZKQPY-SECBINFHSA-N 189.262 1.529 0 1 ADAF c1cnc2c(c1)[C@@H]1CC[C@@H]2N1 100458406 CCTCPRSPWROPKQ-YUMQZZPRSA-N 146.193 1.561 0 1 ADAF CONCCc1ccc(O)cc1 29213818 UXSVJBHXACJHOU-UHFFFAOYSA-N 167.208 1.086 0 1 ADAF CCCc1nnc(O)n2c(C)ncc12 29416797 WPKLQEUXDNCJSM-UHFFFAOYSA-N 192.222 1.091 0 1 ADAF C[C@@H](CCCC(=O)N(C)C)N(C)C 40977079 BSNFAVUDCMUSGW-VIFPVBQESA-N 186.299 1.195 0 1 ADAF c1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100023066 GYACOUGJSVTBRX-DCAQKATOSA-N 174.247 1.690 0 1 ADAF in-vivo C[C@@H]1SC(c2ccco2)=N[C@H]1CO 1857760498 FLXRMDBEHARLHW-BQBZGAKWSA-N 197.259 1.522 0 1 ADAF CCN(CC)C(=O)/C=C(\C)O 100076646 HFULVRQKWHMTMH-VOTSOKGWSA-N 157.213 1.317 0 1 ADAF in-vitro c1ccc2c(c1)C[C@H]1N[C@@H]21 28012160 BNYPOPWTWLUFEG-BDAKNGLRSA-N 131.178 1.256 0 1 ADAF CC(=O)CC[C@H]1OC(=O)CC1(C)C 2356800158 PSZQNLJPXOTEDD-MRVPVSSYSA-N 184.235 1.697 0 1 ADAF CC(=O)NC(CC(C)C)=C(O)O 69488606 ZXORTOQXVCTESE-UHFFFAOYSA-N 173.212 1.454 0 1 ADAF endogenous,in-vitro O[C@H]1[CH-]CCCC1 82230498 HGXNQPZWEPQICK-LURJTMIESA-N 99.153 1.126 0 1 ADAF CO[P@](=O)(O)C(=O)c1ccco1 103192361 CZIVIFHVYMTFOL-UHFFFAOYSA-N 190.091 1.252 0 1 ADAF COc1nn(C2CCCCC2)c(=O)o1 103287231 XHQPBLHFHYDOHE-UHFFFAOYSA-N 198.222 1.350 0 1 ADAF c1ccc2c(c1)C[C@H]1[C@H]2CC2=NCCN21 169333802 PJJWETOUTBJQJZ-RYUDHWBXSA-N 198.269 1.813 0 1 ADAF C[C@@H]1C(=O)O[C@@H](C(C)(C)C)C[C@@H]1O 2356692347 SNEBJSGHVJEGQQ-BIIVOSGPSA-N 186.251 1.345 0 1 ADAF Cc1nccc2c1cnc1ccnn12 1631698 LKJSPXBKQDWJLJ-UHFFFAOYSA-N 184.202 1.586 0 1 ADAF CC1(C)O[C@]2(C)CC[C@@H]1CC(=O)O2 100069072 KAUZXNDCPVMFCH-GMSGAONNSA-N 184.235 1.855 0 1 ADAF in-vitro C1=C[C@@H]2C3C4[C@H]5C=C[C@H]4C24CNCC54[C@@H]13 169356423 TZIOFWBGOYMEIA-IOXLRBKKSA-N 197.281 1.440 0 1 ADAF Cc1cc(N)c2ccccc2[n+]1C 100202274 LUHYAOUKGPHLIP-UHFFFAOYSA-O 173.239 1.555 0 1 ADAF OC[C@H](O)c1cc(C2CCCC2)[nH]n1 1857588569 RCIDONKBFZZHET-JTQLQIEISA-N 196.250 1.093 0 1 ADAF C=C1NC(C)=Cn2nc(C(C)=O)cc21 958004490 CLAZUHJDLKMOPI-UHFFFAOYSA-N 189.218 1.478 0 1 ADAF C[C@H]1CN(C)C[C@H]2[C@H](C)CC[C@@]12O 14509536 PZZXYDQKZIGACT-VPOLOUISSA-N 183.295 1.345 0 1 ADAF CC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2C 34115790 SEGNDTHRZAYKPQ-KXUCPTDWSA-N 183.251 1.175 0 1 ADAF C1NC[C@H]2[C@@H]1[C@H]1CC[C@H]2[C@@H]2C[C@@H]12 169331215 YTGWEXOSMYGVLX-LSGFFFPISA-N 163.264 1.498 0 1 ADAF O=C(c1ccccc1)N1O[C@@H]2C=C[C@H]21 73159257 VDKSLWYIAMRBMI-NXEZZACHSA-N 187.198 1.381 0 1 ADAF C[C@@H]1[C@@H]2CC[C@@]1(C)[C@H](O)C2 85532130 HPTJCOFEESYONH-FNCVBFRFSA-N 140.226 1.803 0 1 ADAF biogenic,in-vitro C[C@@H](O)C[C@@]1(C)CC=CC(=O)O1 2356520427 MPNRRWXMYCTIKL-VXNVDRBHSA-N 170.208 1.019 0 1 ADAF CN1COC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 2356716517 OWJKLWHQYYNSBK-XKNYDFJKSA-N 167.252 1.321 0 1 ADAF CC(C)CCN1N=NC(=O)[C@@H]1C 1772609582 UWJVDLYICXKWOJ-ZETCQYMHSA-N 169.228 1.630 0 1 ADAF CC1(C)O[C@]2(C)CC[C@H]1[C@H](N)C2 2356564842 FEJDJQIZYOFVPP-QXFUBDJGSA-N 169.268 1.681 0 1 ADAF CC[C@@H](O)C=CC(=O)NCC(C)C 2356683745 CHVSACQEPFATBT-SECBINFHSA-N 185.267 1.086 0 1 ADAF CCc1oc(=O)cc(OC)c1C 15205117 YKPMLSJXUUXDMF-UHFFFAOYSA-N 168.192 1.519 0 1 ADAF CC1=CC[C@@H]2[C@H](C1)[C@H](O)[C@@H]1OC[C@@H]2O1 102554316 AQJAZPKZXVUTOM-ORMBPQIASA-N 196.246 1.075 0 1 ADAF C=C/C=C/[C@@]1(C)SC(=O)[C@H](C)C1=O 169719274 BRCKKJBTFUMGCJ-JVVNSHGZSA-N 196.271 1.966 0 1 ADAF CC(C)(O)/C=C/CC1=CCOC1=O 238763874 JQLGFJVAPASLOL-ZZXKWVIFSA-N 182.219 1.187 0 1 ADAF CC(C=CC(=O)O)=C[C@@H](C)[C@H](C)O 2356832237 JTXXHMCWJDPLQS-BDAKNGLRSA-N 184.235 1.590 0 1 ADAF N=c1nc(-c2ccccc2)ccn1O 13118340 DDYRHXSAZPZVPF-UHFFFAOYSA-N 187.202 1.267 0 3 ADAF C[C@H]1CC[C@H](C(=O)CCC(N)=O)CC1 102217789 NRTWUCJFYNTECQ-DTORHVGOSA-N 197.278 1.647 0 1 ADAF CSc1nn(C)cc2nc(C)nc1-2 1652376 GZHONZPRZPQLKN-UHFFFAOYSA-N 194.263 1.345 0 1 ADAF CCCOC(=O)N1N=C(C)N=N[C@@H]1C 40505029 XPHWIPOSKNFHDU-ZETCQYMHSA-N 198.226 1.980 0 1 ADAF CC[C@]1(C)OC(=O)c2c1ccnc2N 103253534 CJTNROPWAZALRU-JTQLQIEISA-N 192.218 1.459 0 1 ADAF C(=C1\CN2CCC1CC2)\c1ccno1 13802453 IRAGZGBYFXJJQK-JXMROGBWSA-N 190.246 1.784 0 1 ADAF CCOP(=O)(OCC)[C@@H]1CN1 31719481 KHKCENZKQRKPOE-ZCFIWIBFSA-N 179.156 1.182 0 1 ADAF OCCn1cncc1-c1ccccc1 117627435 DSNNNMCKZPPIBW-UHFFFAOYSA-N 188.230 1.542 0 1 ADAF CC=C1C=C(C)[C@@](C)(C(=O)O)OC1=O 2356625917 FIUFNZNVZDLYHQ-JTQLQIEISA-N 196.202 1.279 0 1 ADAF CC[C@H](C)c1ncc2n(c1=O)CCC2 2356830996 JLBGOBGPJDDRBL-QMMMGPOBSA-N 192.262 1.703 0 1 ADAF Cc1ccccc1OCC1=NCCO1 40957300 CIOKDUZRTNRGNJ-UHFFFAOYSA-N 191.230 1.803 0 1 ADAF c1cc2c(cn1)CCN1CCC[C@@H]21 473111380 ASKWYHRLONQFPL-NSHDSACASA-N 174.247 1.775 0 1 ADAF C1=C(c2nc3ncc[nH]c-3n2)CCO1 586913076 MARKTKSRHKEBAY-UHFFFAOYSA-N 188.190 1.066 0 1 ADAF Nc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28525834 HXWNIHVLKOKITO-JGVFFNPUSA-N 174.247 1.443 0 1 ADAF CN1CCCC[C@H]1c1cnccn1 72187721 JXZKBFJKOJVDAQ-JTQLQIEISA-N 177.251 1.633 0 1 ADAF Oc1cnc(-c2cccs2)nc1O 299857114 CNUHCLHSRVNQAG-UHFFFAOYSA-N 194.215 1.616 0 1 ADAF CC[C@H](O)c1nc2cncc(C)c2[nH]1 586901428 UMFLVUWTUIZRLF-QMMMGPOBSA-N 191.234 1.710 0 1 ADAF N[C@@H](N=O)c1ccco1 957756775 OSCLBOYKBIOULV-YFKPBYRVSA-N 126.115 1.003 0 1 ADAF c1cnc([C@@H]2CN3CCC[C@H]2C3)cn1 13448301 WZBDXADSBWFSNX-VHSXEESVSA-N 189.262 1.286 0 1 ADAF CC1(C)O[C@]2(C)CC[C@H]1[C@@H](N)C2 2356564841 FEJDJQIZYOFVPP-OYNCUSHFSA-N 169.268 1.681 0 1 ADAF CC(C)(O)[C@@H]1C[C@H]2C=C[C@@H]1C2 1765215 AJWQZRWCWAFUNX-DJLDLDEBSA-N 152.237 1.970 0 1 ADAF CCN(CC)CCc1cccc[n+]1C 40466826 XOFZDYOFUFUYNY-UHFFFAOYSA-N 193.314 1.395 0 1 ADAF CCC/C=C/NO 95914252 QZGPCECOGDDDBS-SNAWJCMRSA-N 101.149 1.279 0 1 ADAF biogenic,in-vitro C=CC=CC=C[C@@H]1O[C@H](C)C[C@@H]1O 2356328591 XJOZSWBFUXEXNS-VWYCJHECSA-N 180.247 1.823 0 1 ADAF CC=C(C)[C@H](O)[C@H](C)[C@H](O)C(C)C 2356538092 RBOXPRAUSNOGIX-MXWKQRLJSA-N 186.295 1.967 0 1 ADAF C[C]1C=CN(C)C=C1CCC(=O)O 2356827527 AGDHNNIZVPRJKO-UHFFFAOYSA-N 180.227 1.789 0 1 ADAF