smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NC(=O)c1ccccc1OCCn1ccnc1 29219333 MXYYVVKITIOHFO-UHFFFAOYSA-N 231.255 1.061 0 1 BDAF CCC[C@H]1CC(=O)N([C@@H](CC2CC2)C(N)=O)C1 114097349 KZKUUHRXTKUZHT-QWRGUYRKSA-N 238.331 1.289 0 1 BDAF CC[C@@]1(NC(C)=O)C[C@@H]2C[C@@H]1C[C@@H]2NC(C)=O 101090043 BAWAPMYFJGDHHF-QNWHQSFQSA-N 238.331 1.206 0 1 BDAF N[C]1SC=CN1CC(=O)c1ccccc1 2356827501 UYTACUZWNDHRCE-UHFFFAOYSA-N 219.289 1.795 0 1 BDAF CC[C@@]1(c2ccncc2)CCC(=O)N(C)C1=O 29329541 OARDVZKLHOPQIH-ZDUSSCGKSA-N 232.283 1.508 0 1 BDAF CCCCCC(=N)NCCC[C@H](N)C(=O)O 89470079 HCFXPGQDXZZYCM-VIFPVBQESA-N 229.324 1.326 0 1 BDAF CCCC/C=C1/OC(=O)C2=C1CC[C@@H](O)[C@@H]2O 95911915 RPQMMYCOKKAFTQ-IMQVEDSNSA-N 238.283 1.430 0 1 BDAF biogenic,in-vitro O=C1C[C@@H](N2CCN(c3ccccc3)CC2)CO1 95563396 AQYBTGFKLMVQLV-CYBMUJFWSA-N 246.310 1.124 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc3c(cc2[nH]1)OCCO3 586916850 HDQBVJDJSZEKJQ-UPONEAKYSA-N 232.239 1.794 0 1 BDAF Oc1cccc2nc([C@@H]3CCOC3)[nH]c12 586912002 NXNHYRYFVVMXPL-SSDOTTSWSA-N 204.229 1.772 0 1 BDAF COc1cc2c3c(c1)O[C@H](C(C)=O)[C@@H](C2)C3=O 587446501 XYWXTEOOGRPWNB-TVQRCGJNSA-N 232.235 1.400 0 1 BDAF Cc1ccc(C2=C[C@@H](CN)ON2)cc1C 958575145 XLUCHILNBKIQJU-NSHDSACASA-N 204.273 1.506 0 1 BDAF Nc1nc(NC(=O)c2ccc(F)cc2)ns1 6221362 BXTDJIGYSAOKEH-UHFFFAOYSA-N 238.247 1.512 0 3 BDAF CS[C@H]1Cc2cccc(C(=O)O)c2OB1O 223022110 VQJZRDBPTCSJFT-QMMMGPOBSA-N 238.073 1.071 0 1 BDAF CC[C@@H]1C(=O)N2C=CS[C@@H]2N(CC)C1=O 28769671 YYGAISHTRHVWSY-OIBJUYFYSA-N 226.301 1.205 0 1 BDAF O=C1OCC=C1CSC(=S)N1CCCC1 71335251 ZDLUFKBSKLWQRF-UHFFFAOYSA-N 243.353 1.584 0 1 BDAF Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3 72122896 ZANHAUNUWSBZNR-YFKPBYRVSA-N 249.295 1.463 0 1 BDAF CC(=O)Nc1coc2cc(O)cc(O)c2c1=O 45389813 DYQDOSONMPDKAT-UHFFFAOYSA-N 235.195 1.163 0 1 BDAF N=C(NCc1cccnc1)c1ccncc1 95594110 YCSMALSCVJWYNR-UHFFFAOYSA-N 212.256 1.592 0 1 BDAF N[C@@]12C[C@H]3C[C@@]1(O)C[C@@H](C2)c1ccccc13 253476135 XJENRNDOURGJJT-NFECMKGQSA-N 215.296 1.884 0 1 BDAF CCCc1nc2nc(O)nc(O)c2cc1C 587561341 OEPBYFGPOOCIPX-UHFFFAOYSA-N 219.244 1.697 0 1 BDAF Cc1ccc2c(c1)[C@]1(C)O[C@@H](C[C@@H](N)[C@H]1O)O2 5882241 SYHZFEIFEYPYGB-MGAJPHDKSA-N 235.283 1.037 0 1 BDAF CC(=O)OC[C@](C)(O)c1ccc(C)cc1 14588643 QRGXNNLNKJPFIX-LBPRGKRZSA-N 208.257 1.766 0 1 BDAF Cc1[nH]nc2cnc(-c3cnn(C)c3)cc12 205255309 SYIORIRJTYTJDD-UHFFFAOYSA-N 213.244 1.667 0 1 BDAF COC(=O)c1cc2c3cccnc3n(C)c2cn1 28867786 RWUXVPAOAZXOFG-UHFFFAOYSA-N 241.250 1.908 0 1 BDAF O=c1[nH]c(Cc2ccccc2)nc2ncccc12 58584080 XCIQDWGLCGTGRZ-UHFFFAOYSA-N 237.262 1.909 0 1 BDAF C[C@H](O)CCCCCC[C@@H]1OC(=O)C[C@@H]1O 2356529014 PZPWIVLDUYGWEU-DCAQKATOSA-N 230.304 1.384 0 1 BDAF NCCCCNCCCNCCCCC1CC1 27306757 KQUWWCPFHCFJHO-UHFFFAOYSA-N 241.423 1.875 0 1 BDAF CC[C@@H]1CC[C@]2(C[C@@H]3OC(=O)C[C@H]3O2)O1 2356800422 QBGHURNHSCQZIG-REIXXSIJSA-N 212.245 1.376 0 1 BDAF COc1c(C)c(O)c(OC)c2c1COC2=O 2356866962 VPSFUTBCAJMRTM-UHFFFAOYSA-N 224.212 1.388 0 1 BDAF CCOc1ccccc1O[C@@H](C)C1=NCCN1 73312415 DYQQPAOLMYPZKE-JTQLQIEISA-N 234.299 1.854 0 1 BDAF CCOC(=O)CCSC(=S)n1ccnc1 138122286 NMUUTNVIQJTIJZ-UHFFFAOYSA-N 244.341 1.703 0 1 BDAF C/C(=C\Cc1ccc2c(c1)NC(=O)C2)CO 238783473 TUVXXQPWOFVIQG-XNWCZRBMSA-N 217.268 1.662 0 1 BDAF C[C@H]1CC[C@H](S(=O)(=O)CCC(=O)O)CC1 253637524 HGLSHLYRRSLAPO-KYZUINATSA-N 234.317 1.455 0 1 BDAF COC(=O)CC[C@H](N)c1nc2cc(C)cnc2[nH]1 587258868 FFHMCQOQDQBCLS-QMMMGPOBSA-N 248.286 1.219 0 1 BDAF Cc1nc2nc(O)nc(O)c2cc1[C@H]1CCOC1 587562585 GLUKZFDIBABSCD-ZETCQYMHSA-N 247.254 1.248 0 1 BDAF O=C1NN=NC1=C(O)NCc1ccccc1 1857623931 HIECHVWQDPJCKT-UHFFFAOYSA-N 218.216 1.000 0 1 BDAF O=c1nc(-c2ccc(CO)o2)[nH]c2ccccc12 1772603643 FBZVELLYOFTEBA-UHFFFAOYSA-N 242.234 1.675 0 1 BDAF O=c1[nH]c2nccn2c(Cl)c1Br 12967618 BASYBNIOWOTQRE-UHFFFAOYSA-N 248.467 1.439 0 1 BDAF CCc1nc(N)nc(N)c1-c1cccc(OC)c1 13555336 BCMQURZZONLYKB-UHFFFAOYSA-N 244.298 1.879 0 1 BDAF CCOc1nsnc1C1=CCCN(C)C1 12621 FVFYCQYZPZLAQO-UHFFFAOYSA-N 225.317 1.656 0 1 BDAF COC(=O)Nc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 25966271 VEMSBPBTPDEDKU-VWYCJHECSA-N 247.298 1.868 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@@H](C(C)C)CN12 100924079 KHLCQAWUFPIFRY-SNVBAGLBSA-N 245.330 1.879 0 1 BDAF COc1cc(O)c(C)c2c1CO[C@H](C)[C@@H]2O 2356718759 FWQJAZKWNXACKB-KRTXAFLBSA-N 224.256 1.661 0 1 BDAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccco1 61903111 NJGACFSJQWGDGY-LBPRGKRZSA-N 237.255 1.447 0 3 BDAF Cc1cccc2c1C[C@@H]1Sc3nncn3N=C21 72118229 HEAZSEWMKZUOKH-JTQLQIEISA-N 242.307 1.869 0 1 BDAF CCOC(=O)/C=C/n1nnnc1-c1ccccc1 45496668 LKMDBZZKECUGOK-CMDGGOBGSA-N 244.254 1.374 0 1 BDAF NC(=O)[C@@H]1CCCN(c2ccnc3[nH]ccc23)C1 145258240 JJGPYASUALPFMK-SECBINFHSA-N 244.298 1.265 0 1 BDAF Oc1noc2c1[C@H](N1CCCC1)CCC2 13803367 VPIUJIFMAZEMFJ-MRVPVSSYSA-N 208.261 1.853 0 1 BDAF N=C(N)N1C[C@H]2[C@@H]3CC[C@H]([C@@H]4CC[C@H]34)[C@H]2C1 169332591 KZRQYRWHUJFGOO-OHUUWBQVSA-N 219.332 1.494 0 1 BDAF COc1ccc2ncn(CCNC(C)=O)c2c1 8256 GILSIDYMWWAJGM-UHFFFAOYSA-N 233.271 1.181 0 1 BDAF O=c1[nH]nc(Cc2ccccc2)n1C1CC1 1645987 WNKAAYZOEWHWND-UHFFFAOYSA-N 215.256 1.497 0 1 BDAF Cc1cc(C)c(/C=C2\NC(=O)NC2=O)cc1C 29326890 FQVTWFCPQAWZSO-WDZFZDKYSA-N 230.267 1.792 0 1 BDAF CCc1c(NCc2ccccc2)[nH]c(=O)[nH]c1=O 26578687 LYPDOGPTCMBJJB-UHFFFAOYSA-N 245.282 1.238 0 1 BDAF Cc1ncn(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)n1 100644139 ZQISSADDPTYZGO-ZSVAQUKISA-N 233.315 1.627 0 1 BDAF CO[C@@]1(C2=N[C@H](C)CN2)COc2ccccc2O1 26001809 ACVALCBOXDJYIR-RNCFNFMXSA-N 248.282 1.191 0 1 BDAF Cc1ccc(C(=N)Nn2c(C)nnc2C)cc1 26982099 UQEOVWNCOWCLFN-UHFFFAOYSA-N 229.287 1.772 0 1 BDAF Cc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@]2(C)O 2356323780 NSPXHQZWUDTFPI-PWCHPLFNSA-N 222.240 1.446 0 1 BDAF Cc1cnoc1C[C@@H]1CN2CCC1CC2 29544924 NZWLHYJVHGBBSI-LLVKDONJSA-N 206.289 1.867 0 1 BDAF CC(=O)Nc1nc2cc(F)ccc2n2cnnc12 26296845 XJWNFVBLLNYYOS-UHFFFAOYSA-N 245.217 1.375 0 1 BDAF C[C@H](O)[C@H](O)/C=C/C=C/c1cccc(O)c1C=O 85553201 UPAHLPUINKDRNK-BZUCXLHXSA-N 248.278 1.516 0 1 BDAF COc1cccc(-c2nnc3ncccn23)c1 82060547 CEADNAZFVQYPKD-UHFFFAOYSA-N 226.239 1.800 0 1 BDAF c1cc2c(nc1NC1=NCCN1)CCCC2 299853525 MDMPKBVNLDREMU-UHFFFAOYSA-N 216.288 1.332 0 1 BDAF C[C@H]1CC(=Cc2ccc(N)cc2)C(=O)O1 1857623403 QQKQYJFHHSTKSW-QMMMGPOBSA-N 203.241 1.988 0 1 BDAF COCc1c(CO)cc(O)c(C)c1OC 13378130 OKKBKEHOMIHCRX-UHFFFAOYSA-N 212.245 1.348 0 1 BDAF C1[C@@H]2[C@H]3C4C5[C@@H]6[C@H]7C[C@H]7[C@H]5C35CNCC65[C@H]4[C@H]12 169349675 QOLZMXFTTULWPW-VPCFSBFRSA-N 225.335 1.600 0 1 BDAF O=C1c2c(O)cccc2O[C@@H]2CC[C@H](O)[C@H]12 201680193 YKORDYACRRUFHJ-NMLBEHRDSA-N 220.224 1.107 0 1 BDAF CCCC[C@H]1CC(=O)[C@@H](CC(=O)O)O1 2356367661 HFTRLCCLKAAFKW-IONNQARKSA-N 200.234 1.378 0 1 BDAF CC1=C(C=C[C@H](C)O)C(C)(C)C[C@@H](O)[C@@H]1O 2356392601 HODWUFMHAGVDJY-XXILOJSOSA-N 226.316 1.392 0 1 BDAF CNc1ccc(C[C@@H](C(=O)O)c2cnc[nH]2)cn1 26255364 BOHWPWFPCZGWLB-SECBINFHSA-N 246.270 1.257 0 1 BDAF C1=c2ccccc2=CN2CCc3ccccc3[C@@H]12 2356824749 GYHCNSMTVAVXDD-QGZVFWFLSA-N 233.314 1.818 0 1 BDAF CC1=C[C@H]2C(=C(C(=O)O)N3CCCCN23)C(O)=C1 2356834684 KDUBTUIBQBYLMB-VIFPVBQESA-N 248.282 1.422 0 1 BDAF CCNc1nc(N2CCCN(C)CC2)ncc1C 82201739 QUYYMGJXUGTHQC-UHFFFAOYSA-N 249.362 1.359 0 1 BDAF CCC[C@@H](C)C(=O)N[C@@H]1CCCCN(C)C1=O 199262549 LWCLMRGRXWWADV-GHMZBOCLSA-N 240.347 1.550 0 3 BDAF C[C@H](F)[C@H](N)c1nc2ccc(CO)cc2[nH]1 587122645 FXSXJXOIOPRXLM-WKEGUHRASA-N 223.251 1.413 0 1 BDAF COc1nccc2nc(C3CCC(N)CC3)[nH]c12 587256307 FFZUYKMLTZKHQQ-UHFFFAOYSA-N 246.314 1.951 0 1 BDAF C[C@H]1Cc2c(nc3c(c2N)CCCC3)NC1=O 1857587318 QXLXEJUZFNFJKC-ZETCQYMHSA-N 231.299 1.673 0 1 BDAF Nc1cc([C@H]2C[C@@H]3CC[C@@H]2N3)cnc1Cl 100023158 QUOARABQCFZLNV-XKSSXDPKSA-N 223.707 1.925 0 1 BDAF O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1 103243633 YDLFIHZHGDGEQV-PHIMTYICSA-N 222.332 1.245 0 1 BDAF CC1=N[C@@](C)([C@@H]2C[C@@H]3C=C[C@@H]2C3=O)COC1=O 102957604 WSIRDTJPPCMRBD-QISWUMQESA-N 233.267 1.154 0 1 BDAF Nc1cc([C@H]2C[C@H]3CC[C@@H]2N3)cnc1Cl 27526063 QUOARABQCFZLNV-MRTMQBJTSA-N 223.707 1.925 0 1 BDAF CC(C)Nc1ccc2c(c1)C[C@@](N)(C(=O)O)CC2 25989118 SFRMUMOURGTOLB-CQSZACIVSA-N 248.326 1.778 0 1 BDAF CC(C)=CC[C@]12C=C(C(=O)O)C[C@H]1OC2=O 2356723950 XYNBKIVTFGGLMN-SKDRFNHKSA-N 222.240 1.669 0 1 BDAF C[C@]1(O)CCC[C@H]2OC(=O)c3c(O)cccc3[C@@H]21 2356790099 FDFWOUUDKZLVLS-OSMZGAPFSA-N 248.278 1.950 0 1 BDAF O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)[C@H]2CCC=CN12 33830583 OUUSQTVRZSKTBG-XJFOESAGSA-N 246.354 1.995 0 1 BDAF Cc1ccc(/C=C/P(=O)(O)O)cc1O 1911584698 JQMOPWGBAUGVKQ-SNAWJCMRSA-N 214.157 1.849 0 1 BDAF CCC/C=C/C=C/[C@@H]1C[C@@H](O)CC(=O)[C@H]1CO 39151052 HBWFPUIBEDBVSO-FHMLZERMSA-N 238.327 1.847 0 1 BDAF CCON1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 238779499 QJWHXSDVWMHURF-MNOVXSKESA-N 234.299 1.219 0 1 BDAF Oc1nc(O)c2ccc(-c3ccoc3)nc2n1 587560099 AUQZLKFJGIQQCI-UHFFFAOYSA-N 229.195 1.696 0 1 BDAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)on1 587554846 KNBNUXJSBQBXHZ-UHFFFAOYSA-N 244.210 1.399 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn[nH]1)O2 587395975 HQWWCHWYXOMHPZ-LLVKDONJSA-N 244.254 1.402 0 1 BDAF Cc1ccc2[nH]c(-c3ncc(N)cn3)nc2n1 587252729 KQCGSBCLSCLUTN-UHFFFAOYSA-N 226.243 1.306 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C)O)O2 587405714 YIJHZHOJDOHUJU-HQJQHLMTSA-N 221.256 1.292 0 1 BDAF O=C(O)c1ccc(-c2ccc(CO)o2)cc1O 1857769112 UAUNUEQGIKRODZ-UHFFFAOYSA-N 234.207 1.843 0 1 BDAF CC(C)(C)[C@]1(O)c2ccccc2C2=NCCN21 27410046 XILQDNRKFCPKAT-CQSZACIVSA-N 230.311 1.954 0 1 BDAF COc1cc2c(cc1OC)[C@@H]1CNC(=O)[C@H]1CC2 29233551 QWQNNBPCVVLDDY-GXSJLCMTSA-N 247.294 1.480 0 1 BDAF Nc1ncc([S@@](=O)c2cccs2)s1 26503156 XYLWCQXHYWSZER-CYBMUJFWSA-N 230.339 1.954 0 1 BDAF CCc1c(O)cc([C@@H](C)[C@H](C)O)oc1=O 2356792639 JZKQRLWNCLOAGQ-BQBZGAKWSA-N 212.245 1.392 0 1 BDAF O=[N+]([O-])/C=C/c1ccc(OP(=O)(O)O)cc1 45366916 UQDXIFQAOTXCGZ-AATRIKPKSA-N 245.127 1.406 0 1 BDAF C/C(=C\COc1ccc(C(=O)O)cc1)CO 238751391 FEGOYEOTGDLKPE-RMKNXTFCSA-N 222.240 1.702 0 1 BDAF N=c1[nH]ccc2nc(-c3cncc(N)c3)[nH]c12 587254687 VDKNDPOSBXWVBA-UHFFFAOYSA-N 226.243 1.015 0 1 BDAF CCCCCCN(C)c1cc(O)nc(O)n1 1857552475 BWZLNBMQELZRRW-UHFFFAOYSA-N 225.292 1.904 0 1 BDAF Cn1cc(-c2ncccn2)c2ccccc2c1=O 1857757026 NKFXHORUAWERQK-UHFFFAOYSA-N 237.262 1.996 0 1 BDAF C[C@H](O)Cc1ccc2ccc(=O)oc2c1 27657746 XEHJISJYIKWCNI-QMMMGPOBSA-N 204.225 1.716 0 1 BDAF Clc1cccc2c1C[C@H](C1=NCCN1)O2 27649673 QBSZXEZLIKENOS-SNVBAGLBSA-N 222.675 1.645 0 1 BDAF C1=C(c2ccnnc2)[C@@H]2CC[C@H](CC1)N2 26010611 SAOUDQKVCQGQDK-JQWIXIFHSA-N 201.273 1.774 0 1 BDAF CCSc1nc(O)c2sc(N)nc2n1 28569008 OUAAOBNBEYFSRU-UHFFFAOYSA-N 228.302 1.486 0 1 BDAF COC1=C[C@@H]([C@@H](O)C=CC(C)C)OC1=O 2356637527 VOYDDLWAYRGPSQ-IUCAKERBSA-N 212.245 1.015 0 1 BDAF C/C=C/[C@@H]1O[C@H](/C=C/C)[C@@H]2OC(=O)[C@@H](O)C=C12 85638816 DXYMGZNZFBKDCX-OWZAZIDKSA-N 236.267 1.119 0 1 BDAF in-vitro O=P(O)(O)Cc1cc2ccccc2nc1O 621478357 PLMAZYQCOPBSEC-UHFFFAOYSA-N 239.167 1.618 0 1 BDAF CCN=c1[nH]c2cc(C(=O)O)c(O)cc2o1 473081770 DDYBXMQBTRGHSI-UHFFFAOYSA-N 222.200 1.085 0 1 BDAF C[C@H](c1nc2ncc[nH]c-2n1)n1cc(Cl)cn1 587081776 FTTUUAYRXGEFJA-ZCFIWIBFSA-N 248.677 1.764 0 1 BDAF CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O 957671180 LAUCPBJJBXBLLQ-YUMQZZPRSA-N 231.296 1.587 0 1 BDAF N=C(N)N1C[C@H]2[C@@H]3CC[C@H]([C@@H]4C[C@H]34)[C@H]2C1 169326462 AJDZTUGYPRLAMM-UPMLMMEUSA-N 205.305 1.104 0 1 BDAF CC(=O)O[C@H]1C[C@H]2O[C@@H](Cc3ccccc32)O1 105509065 AOBXPDROZXHCLF-JHJVBQTASA-N 234.251 1.936 0 1 BDAF O[C@H]1CCCN2C[C@H]3C[C@@H](CN4CCCC=C34)[C@H]12 2356785215 RZGOXXJZWYTUOG-PAPYEOQZSA-N 248.370 1.441 0 1 BDAF C[S@@](=O)CCCCCCC[C@H](N)C(=O)O 535384725 PUZLVBQOZIVDKI-BJOHPYRUSA-N 235.349 1.117 0 1 BDAF biogenic,in-vitro CN1CCC(c2ccnc(N(C)C)n2)CC1 72187651 DWAGPAAENUUJDQ-UHFFFAOYSA-N 220.320 1.352 0 1 BDAF Oc1nn(Cc2ccccc2)c2c1CCNCC2 45261258 AQEVTTPQORHLEG-UHFFFAOYSA-N 243.310 1.325 0 1 BDAF CCOC(=O)CN(C=O)CCc1ccccc1 199804628 OCMAQKPZJLTPRJ-UHFFFAOYSA-N 235.283 1.251 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1CC=C[C@H]31 587560936 CNMZJZPWRSIKCT-NTSWFWBYSA-N 227.223 1.577 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cnccc2[nH]1 586891703 UZRKGJSXPHFAJJ-LLVKDONJSA-N 205.261 1.821 0 1 BDAF Cc1cc2[nH]c(C[C@@H]3COCCO3)nc2c(C)n1 586911052 UZCHXNOBOYZWAH-SNVBAGLBSA-N 247.298 1.533 0 1 BDAF Nc1cncc(-c2nc3ccc(CO)cc3[nH]2)c1 587254686 VBLIZIJDBPMLIJ-UHFFFAOYSA-N 240.266 1.699 0 1 BDAF O=C1CC[C@@H](C(=O)Oc2ccc(Cl)cc2)N1 1857651988 TZMRDCBRFRYXDS-VIFPVBQESA-N 239.658 1.524 0 1 BDAF Cn1cnc(-c2cc(-c3cnn[nH]3)ccn2)c1 1857766266 JMBGPAGLZBKRJX-UHFFFAOYSA-N 226.243 1.267 0 1 BDAF Clc1ccc2c(c1)=C1CCC3=CNNC3=C1N=2 13131072 LBUOZLUCXKERAY-UHFFFAOYSA-N 243.697 1.121 0 3 BDAF CCCCC=CN(O)N[C@@H](C)C(C)=O 2356855912 RUOBNCPLVLSEOW-VIFPVBQESA-N 200.282 1.864 0 1 BDAF C[C@H]1C[C@H](O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O 36375426 OJGKTHCXUFNMIQ-CGKMUUMWSA-N 228.332 1.472 0 1 BDAF N[C@@H]1CCc2c(Cl)cccc2CC1=O 72104870 KZLLIOJPYRPTQJ-SNVBAGLBSA-N 209.676 1.725 0 1 BDAF NC1CC(Cc2nc3c(Cl)ncnc3[nH]2)C1 587255087 DXQJWINGIOWMOW-UHFFFAOYSA-N 237.694 1.286 0 1 BDAF CC(C)[C@H](N)c1nc2cc[nH]c(=N)c2[nH]1 587258964 NZPWCVSDYLTTNS-ZETCQYMHSA-N 205.265 1.026 0 1 BDAF O=C(O)C1=C[C@@H](c2cccc(Cl)c2)ON1 957599312 OTRKZFXRXAQITL-VIFPVBQESA-N 225.631 1.884 0 1 BDAF COc1cc([C@H](N)N=O)cc(OC)c1OC 957756746 MGIAMMGTXVUBMJ-SNVBAGLBSA-N 226.232 1.436 0 1 BDAF CCn1ncc(-c2nc3c[nH]n(CC)c-3n2)c1C 142866262 IMMZYVKDQZZRHU-UHFFFAOYSA-N 244.302 1.923 0 1 BDAF CNC(=O)CCCCc1cccc2c1OCCO2 13781812 NAVFGWPPEPWXIY-UHFFFAOYSA-N 249.310 1.917 0 1 BDAF COCc1cc(=O)n2[nH]c(-c3ccco3)cc2n1 104302792 WXUOIGOULFUVJZ-UHFFFAOYSA-N 245.238 1.429 0 3 BDAF CCCC/N=c1/c(-c2ccccc2)c(O)c1=O 103535462 LFPKMOJHXCAGTL-QINSGFPZSA-N 229.279 1.996 0 1 BDAF O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)N1C1CCCCC1 64539180 KSOAKSPZPHAAFA-WRWGMCAJSA-N 249.310 1.482 0 1 BDAF C=Cc1ccc(OS(=O)(=O)O)c(OC)c1 199366177 FKCHAXAGQVCJPN-UHFFFAOYSA-N 230.241 1.520 0 1 BDAF in-vitro CC(=O)c1cc2c(cc1O)O[C@H](C(C)(C)O)C2 238772982 JYQJCLCFUNEZCM-LBPRGKRZSA-N 236.267 1.669 0 1 BDAF COc1ccc(/C=C\C(=O)N2CCCC2=O)cc1 238738946 ZOZBLVYNAYBARF-TWGQIWQCSA-N 245.278 1.857 0 1 BDAF Nn1c(=S)[nH]c2cc(F)c(F)cc2c1=O 653783664 HUBRCHRBVFYUBD-UHFFFAOYSA-N 229.211 1.051 0 1 BDAF CCCC/C=C/c1nc2c(O)nc(O)nc2[nH]1 587966831 YHRLSEDXLDTRCU-AATRIKPKSA-N 234.259 1.968 0 1 BDAF CCOC(=O)c1c(C)csc1NC(=N)N 1857538054 KIZXBGZKCWJYSD-UHFFFAOYSA-N 227.289 1.539 0 1 BDAF C[n+]1cccc2c1CC[C@@H]1CC[C@H](O)C[C@@H]21 169320275 WKJSEVFCXKUIJJ-GMXVVIOVSA-N 218.320 1.702 0 1 BDAF Cc1cnc(C)c([C@@H]2CN3CCC2CC3)n1 13448178 HUYPKLAJCAWRKF-GFCCVEGCSA-N 217.316 1.903 0 1 BDAF CCOP(=O)(OCC)[C@H]1C[C@@H](C)OC1=O 1620531 OMDRJFRRFUFZOJ-SFYZADRCSA-N 236.204 1.957 0 1 BDAF O=c1c2c(nc3n1CCCCC3)CCCC2 29329893 QFNBTCDQRILBND-UHFFFAOYSA-N 218.300 1.849 0 1 BDAF CCCCc1ccnc(C(=O)Nc2nnn[nH]2)c1 28259995 YAWLONSQRGPSEX-UHFFFAOYSA-N 246.274 1.190 0 1 BDAF CSCCCN1C(=O)Cc2ccccc2C1=O 29342681 VQVVIDWWAOFAGB-UHFFFAOYSA-N 249.335 1.965 0 1 BDAF CC1(C)Oc2ccc(C=CC(=O)O)cc2C[C@@H]1O 2356648577 ILTHKXACPHXMAG-LBPRGKRZSA-N 248.278 1.859 0 1 BDAF CCC1([C@H]2CC=CCC2)C(=O)NC(=O)NC1=O 5651621 KYOLSCKPPSQLNK-QMMMGPOBSA-N 236.271 1.105 0 1 BDAF biogenic CN(C)C[C@@H]1CC(c2ccc(C(=O)O)cc2)=NO1 73167992 TWTCNNYIUGLZRP-NSHDSACASA-N 248.282 1.439 0 1 BDAF COc1cccc2c1cnn2CC1=NCCN1 73258666 VVFJKYYGJOCOJS-UHFFFAOYSA-N 230.271 1.047 0 1 BDAF N[C@H](c1ccsc1)c1nc2cncnc2[nH]1 587025837 IQZKQKAGSXTPJH-MRVPVSSYSA-N 231.284 1.463 0 1 BDAF COc1cncc2nc(C[C@H](C)N(C)C)[nH]c12 587190950 JTBZFEKCSLLHSM-QMMMGPOBSA-N 234.303 1.459 0 1 BDAF CC(C)[C@H](N)c1nc2ccc(CO)cc2[nH]1 587259583 WHNUHVUDNYXQLH-NSHDSACASA-N 219.288 1.711 0 1 BDAF CSc1ccc(N2C[C@H](CO)OC2=O)cc1 11524430 QPXCTJMLKKNYGA-SECBINFHSA-N 239.296 1.726 0 1 BDAF CC[C@H]1CCc2occ(CO)c(=O)c2[C@@H]1O 15122070 BFQQKLXDPGTJKC-WRWORJQWSA-N 224.256 1.138 0 1 BDAF in-man,metabolite CCOc1ccc2c(c1)[C@@H](N=O)C(=O)N2C 169688061 LKTZKSOXGVHACY-SNVBAGLBSA-N 220.228 1.869 0 1 BDAF CC(C)CCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO 5618743 XRKZVXDFKCVICZ-IJLUTSLNSA-N 244.331 1.345 0 1 BDAF in-vitro C[C@H]1CCc2nn(CC(=O)N3CCCC3)cc2C1 6806855 DZPGCNHXNVZPNN-NSHDSACASA-N 247.342 1.630 0 1 BDAF C[C@@H]1Cc2c(cnc3c2CN(C)CC3)CO1 7991993 NLWMFFCHUFRARL-SECBINFHSA-N 218.300 1.531 0 1 BDAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@@H](C)O)O1 2356716652 TYLXUBSIWBBGAA-DBIOUOCHSA-N 230.304 1.504 0 1 BDAF Fc1ccc2c(c1)-c1ncnn1Cc1cncn1-2 49049956 VUYWTACIDAVGNA-UHFFFAOYSA-N 241.229 1.632 0 1 BDAF CSC[C@H]1CC(C2=CCCN(C)C2)=NO1 299871207 YBKAPRVMMLAXFH-SNVBAGLBSA-N 226.345 1.756 0 1 BDAF COc1cc2c3c(c1)O[C@]1(CCOC1)[C@@H](C2)C3=O 587454035 RCFDNINCLRJPEG-HZMBPMFUSA-N 246.262 1.602 0 1 BDAF Nc1cnc(-c2nc3cc(F)c(F)cc3[nH]2)nc1 587252769 LGGIDRHJILTUAK-UHFFFAOYSA-N 247.208 1.880 0 1 BDAF C[C@H](Cc1nc2nc(Cl)c[nH]c-2n1)N(C)C 587191393 LODOQRZONMBRIZ-ZCFIWIBFSA-N 239.710 1.451 0 1 BDAF O=C(O)C1=C[C@H](c2cccc(Cl)c2)ON1 957599311 OTRKZFXRXAQITL-SECBINFHSA-N 225.631 1.884 0 1 BDAF Cn1cc2ccccc2c1-c1nc(N)nc(F)n1 1631753 GFILRLNCCPEFSR-UHFFFAOYSA-N 243.245 1.752 0 1 BDAF Cn1ncc(/C=C/c2ccccc2)cc1=O 28825769 GRBLCAZBIJEMCP-BQYQJAHWSA-N 212.252 1.951 0 1 BDAF Cc1n[nH]c2ccnc(NC3CCOCC3)c12 113787051 JMNUYENPXPLSBU-UHFFFAOYSA-N 232.287 1.857 0 1 BDAF C[C@@]1([C@@H]2CC=C(C(=O)O)CC2)CCC(=O)O1 2356470572 GCRYIBHWJUPUMP-SKDRFNHKSA-N 224.256 1.893 0 1 BDAF C[C@@H](O)C=C[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2 2356505753 OSLIAKPCKSPDOS-JHEVNIALSA-N 224.300 1.698 0 1 BDAF Oc1ccc2ncn([C@@H]3CCCC[C@H]3O)c2n1 118266272 OKYPGAMUUVTDGK-NXEZZACHSA-N 233.271 1.613 0 1 BDAF CC(C)(C)N1C[C@@]23CC[C@@H](C[C@@H]2C1=O)O3 36386566 WLPACXWTHIHSEK-SBMIAAHKSA-N 209.289 1.565 0 3 BDAF O=c1ccccn1CCC[C@H]1CCCCN1 45324111 XMWAKAFYLOLEOX-GFCCVEGCSA-N 220.316 1.771 0 1 BDAF Cc1cnc(N2CCN(C)CC2)nc1NC(C)C 82201678 WSRZLRAMNMRTGA-UHFFFAOYSA-N 249.362 1.357 0 1 BDAF Cc1ccoc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1 95576386 FDNXWEUROWLDDO-PHIMTYICSA-N 234.299 1.270 0 1 BDAF CCCCCCOCCOC(=O)[C@@H](O)CC 95572834 UAWHEBJRSITOJF-NSHDSACASA-N 232.320 1.897 0 1 BDAF CCNC(=S)NC[C@H]1CCc2ccccc2N1 473113817 KMWIKPIHIUYDEI-LLVKDONJSA-N 249.383 1.897 0 1 BDAF COc1cc2nc([C@@]3(N)CCOC3)[nH]c2cc1C 587248036 AJZCVLKPGIBVOZ-CYBMUJFWSA-N 247.298 1.454 0 1 BDAF COC(=O)c1ccnc2[nH]c([C@H]3CCOC3)nc12 586911280 GJMNNEHMAFMWCI-ZETCQYMHSA-N 247.254 1.248 0 1 BDAF CC(C)(C)c1ccc2nc(COCCN)[nH]c2n1 587246536 RZVBZIWUUNHNCD-UHFFFAOYSA-N 248.330 1.731 0 1 BDAF C[C@@H](Cc1nc2cccc(C(N)=O)c2[nH]1)N(C)C 587191089 KTPQHGWTAWTCSJ-QMMMGPOBSA-N 246.314 1.154 0 1 BDAF C[C@@H]1Cc2c(CCO)ccc(O)c2C(=O)O1 13461064 ZPQUKKQFTDITFH-SSDOTTSWSA-N 222.240 1.028 0 1 BDAF CN(C)C(=O)Oc1cccc2c1[C@@H](N)CC2 13492221 KUTPSNLZCMOGGE-VIFPVBQESA-N 220.272 1.693 0 1 BDAF C[C@@]1(c2cc(F)c(F)cc2F)COC(N)=N1 169698854 JOUWRNYJERTAMF-JTQLQIEISA-N 230.189 1.664 0 1 BDAF COc1ccc(OC)c2c1[C@@H]1C[C@H](N)[C@@H]2O1 103007617 RHPOKPZQQSMKKC-HQLZOWSPSA-N 221.256 1.547 0 1 BDAF Cc1cccc2ncc(CSCCO)n12 26726110 YJVDGBYSUZDTHR-UHFFFAOYSA-N 222.313 1.868 0 1 BDAF CC(=Cc1cc(O)c(=O)oc1C)C(=O)O 2356673583 QKBSCLLKTULFMG-UHFFFAOYSA-N 210.185 1.142 0 1 BDAF CC[C@H](O)[C@H](C)[C@@H]1OC(=O)[C@@H](C)C(=O)[C@@H]1C 2356717778 FADIVWYZKATBNV-BESMBUEOSA-N 228.288 1.160 0 1 BDAF O=C(Cc1ccccc1)N1O[C@H]2C=C[C@@H]1C2 73159238 PXAWMDJHLRWUEM-NEPJUHHUSA-N 215.252 1.700 0 3 BDAF CO[C@]1(C2=N[C@@H](C)CN2)COc2ccccc2O1 84403474 ACVALCBOXDJYIR-TVQRCGJNSA-N 248.282 1.191 0 1 BDAF CC1=[N+]([O-])c2ccccc2[N+](=O)/C1=C\N(C)O 377853469 LWNXOMBNDWALNE-XFFZJAGNSA-N 234.235 1.876 0 1 BDAF C1=C[C@H]2[C@@H]3C[C@@H]3[C@H]1[C@@H]1CN(C3CCNCC3)C[C@@H]12 299849081 PMBHZQOGSZGMEH-AYYATWNNSA-N 244.382 1.738 0 1 BDAF CC(C)[C@](C)(O)c1nc2cc[nH]c(=N)c2[nH]1 586890018 PETLEKXCSWHJCC-NSHDSACASA-N 220.276 1.234 0 1 BDAF O=C(O)CC/C=C1/NC(=O)c2ccccc2N1 957725160 KITZKWJIBOSBNJ-UXBLZVDNSA-N 232.239 1.548 0 1 BDAF N#CN1CC[C@@H](NC(=O)OCc2ccccc2)C1 13529450 YRVGOKKZUPVDNC-GFCCVEGCSA-N 245.282 1.468 0 1 BDAF CC(C)CCCC[C@@H](O)[C@@H]1C[C@@H](CO)OC1=O 15044372 VPZJYBYUQWBRKZ-SDDRHHMPSA-N 244.331 1.488 0 1 BDAF COc1ccc(OC)c2c1CC[C@]1(CN=CN1)C2 13743738 FCBYVPZNSPJDJQ-CQSZACIVSA-N 246.310 1.563 0 1 BDAF COC(=O)N1CCC2(CCCN(C)C2)CC1 3956178 VXTZQYTUWPIZEW-UHFFFAOYSA-N 226.320 1.561 0 1 BDAF COc1cccc(OC[C@H](C)NC(C)=O)c1 58600070 BRRIQEQFTZEKLI-VIFPVBQESA-N 223.272 1.599 0 1 BDAF O=P(O)(O)ON1CCCc2cccc(O)c21 28756333 PWKCTLXVVJHIKH-UHFFFAOYSA-N 245.171 1.169 0 1 BDAF CNC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 26716224 ZKYQRCKZQZBROA-UHFFFAOYSA-O 240.286 1.505 0 1 BDAF O=C1C[C@H]2C[C@H](O1)[C@H](O)[C@@H](c1ccccc1)O2 111433873 ZPVLUTBGTWEMGV-RSLMWUCJSA-N 234.251 1.193 0 1 BDAF C[C@H](CCOC(=O)N1CCC1)N(C)C 45498101 WZASBXBHEMOQLD-SECBINFHSA-N 200.282 1.169 0 1 BDAF in-vitro CCC(=O)c1nc2nc(O)nc(O)c2cc1C 587560552 DLZNAXGYPNJGMG-UHFFFAOYSA-N 233.227 1.337 0 1 BDAF N[C@@H](c1nc2cccc(C(=O)O)c2[nH]1)C1CC1 587255301 COJXPKLYTZVARP-SECBINFHSA-N 231.255 1.671 0 1 BDAF CCCN1C=CN(CCN(C)C)C1=CN=O 1857535443 IGNYEBWPZXOQBK-UHFFFAOYSA-N 224.308 1.612 0 1 BDAF CCC/C(O)=C/CCC(=O)NCC(=O)O 1561528182 JKPSZHUBXXECMA-YVMONPNESA-N 215.249 1.209 0 1 BDAF COc1cc(-c2cc[n+](C)cc2)ccc1O 12480118 DDXXXUMOHIHJCU-UHFFFAOYSA-O 216.260 1.892 0 3 BDAF COc1cc(CCC(C)=O)cc(O)c1OC 14817784 HPJRLEYPKSKARF-UHFFFAOYSA-N 224.256 1.931 0 1 BDAF biogenic,in-vitro NC(=O)N[C@H]1c2ccccc2Oc2ncccc21 28020187 RVZMPGCFAOWKHC-NSHDSACASA-N 241.250 1.945 0 1 BDAF c1ccc(-c2cnnc(N3CCOCC3)n2)cc1 510003 GOMOSVQPZNJWNS-UHFFFAOYSA-N 242.282 1.375 0 3 BDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)[C@@H](C1)N2C 2356412756 AABSYOQYJYBHOJ-IRCOFANPSA-N 239.315 1.092 0 1 BDAF c1nc(NC2CC2)c2ncn(CC3CC3)c2n1 26945401 JEWJPJXPOUFBMO-UHFFFAOYSA-N 229.287 1.811 0 1 BDAF COC(=O)CCCCCC(=O)[C@@H](N)CSC 103178431 VYOZTVHATXMFKW-VIFPVBQESA-N 247.360 1.369 0 1 BDAF COc1ccc2c(c1O)C[C@@H]1CNC[C@@H]2C1 101022598 ZIFKLIOWIKMCIM-BDAKNGLRSA-N 219.284 1.650 0 1 BDAF C(CC[C@@H]1COCCO1)CC[C@@H]1COCCO1 28714557 MEGWHVRMCKSMLP-CHWSQXEVSA-N 244.331 1.768 0 1 BDAF CCOC(=O)c1cccc(N2CCCC(=O)N2)c1 28766545 NCUJWTRDJLHPPD-UHFFFAOYSA-N 248.282 1.495 0 1 BDAF CC(C)N1C[C@@H](O)C[C@@H]1c1nc(C2CC2)no1 2356863406 UQUWTBUQBMHHQT-VHSXEESVSA-N 237.303 1.463 0 1 BDAF CC1=C[C@@H](O)N(CCCc2ccccc2)C1=O 71319413 OYDSBJZSHYRJBE-CYBMUJFWSA-N 231.295 1.726 0 1 BDAF C[C@@H](O)CC[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C 96917011 FZJOFYUIHXFDLC-DCQANWLSSA-N 230.348 1.696 0 1 BDAF CN1C=CN(CCN2CCCCC2)/C1=C\N=O 144422019 JZRZMOJZDZMMTM-QXMHVHEDSA-N 236.319 1.756 0 1 BDAF CC[C@H](O)C[C@@H]1CCC[C@H](CC(C)=O)N1C 238784967 ZLGZUAMDJNZARQ-AGIUHOORSA-N 227.348 1.979 0 1 BDAF Oc1c(F)cc(F)cc1-c1nc2ncc[nH]c-2n1 587134633 SBOFYRFATOZKFV-UHFFFAOYSA-N 248.192 1.955 0 1 BDAF OCc1ccc(-c2nc3ncncc3[nH]2)cc1 586895463 IKACFMKOKBMYMO-UHFFFAOYSA-N 226.239 1.512 0 1 BDAF COc1ccc2nc(CCOCC3CC3)[nH]c2n1 587783388 QHVDJBQHVFURSL-UHFFFAOYSA-N 247.298 1.936 0 1 BDAF Nc1cccc(O)c1-c1nc2ccnc(O)c2[nH]1 587250763 RFTGCTBAVZLYJI-UHFFFAOYSA-N 242.238 1.618 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cnncc2[nH]1 586907485 HSZWAZRBYOZZNY-ZCFIWIBFSA-N 232.243 1.162 0 1 BDAF C[C@@H](O)c1ncc(-c2nc3cncnc3[nH]2)s1 587022192 OULSBZDHDFFEKO-RXMQYKEDSA-N 247.283 1.530 0 1 BDAF N=c1nc(O)c(-c2nc3cccc(F)c3[nH]2)c[nH]1 587253365 JMABYQFKWHYGGF-UHFFFAOYSA-N 245.217 1.277 0 1 BDAF CN1C(=N)N/C(=C/c2c[nH]c3ccccc23)C1=O 13371026 INBAJENOTNXSTK-IZZDOVSWSA-N 240.266 1.505 0 1 BDAF C[C@@](O)(C(=O)NC1CCCCC1)C(F)(F)F 13557238 PRSBFZYLDPYLPY-SECBINFHSA-N 239.237 1.749 0 1 BDAF CNc1nc2ccc3nc(N)n(C)c3c(C)c-2n1 14637431 QFFJUHOWKBSCKZ-UHFFFAOYSA-N 242.286 1.400 0 1 BDAF CC(C)C(=O)OCOC(=O)C(C)(C)C 28118877 ONAGARALWJJKBF-UHFFFAOYSA-N 202.250 1.732 0 1 BDAF COc1cncc(N2[C@H]3CC[C@@H]2CCNC3)c1 26373 GCYULHICELESPR-MNOVXSKESA-N 233.315 1.421 0 1 BDAF Nc1ncnc2c1N=CN(Oc1ccccc1)N2 1617953 KMXAMFUXCMLMHE-UHFFFAOYSA-N 242.242 1.355 0 1 BDAF CO[C@@H]1Nc2ncccc2C(=O)N2CCC[C@@H]12 29565369 JCFIWBJSFAROSG-ONGXEEELSA-N 233.271 1.084 0 1 BDAF Cc1nc(-c2ccc(N)cn2)nc(O)c1F 64512183 ZKZLJTSNGKGOLG-UHFFFAOYSA-N 220.207 1.274 0 1 BDAF CC(=O)Nc1ccc2c(c1)C[C@@H]1CC(=O)NN=C21 29344499 VZQRLYZMJFIJOU-SECBINFHSA-N 243.266 1.041 0 1 BDAF CC[C@](C)(O)C=C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C 2356498003 GIMCNFHSLMRMLR-FBUUZDRASA-N 242.315 1.262 0 1 BDAF CC=C[C@H](O)[C@H](O)C[C@@H]1OCc2ccccc21 2356636113 VVDFJJZWKCQBJC-MJBXVCDLSA-N 234.295 1.946 0 1 BDAF COC(=O)C=Cc1cc(O)c(OC)cc1OC 2356656681 XLOUMOADKBVJFF-UHFFFAOYSA-N 238.239 1.596 0 1 BDAF C[C@@H](O)CCCC=CC=C[C@@H](O)CC(=O)O 2356755715 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C[C@H](O)CCC[C@@H]1C(=O)CC[C@@H]1CC(=O)O 2356760616 ZJPORBFEYXKGKA-AEJSXWLSSA-N 228.288 1.608 0 1 BDAF O=C1NC(=O)/C(=C/c2cc(O)cc(O)c2)S1 84668383 KEJUIGFLSJQLDE-BAQGIRSFSA-N 237.236 1.422 0 1 BDAF Cc1nn(C)c2[nH]c(=O)c3c(c12)CSC3 40973572 NLYHUQDZTGYOSR-UHFFFAOYSA-N 221.285 1.317 0 1 BDAF CSC[C@@H]1CC(C2=CCCN(C)C2)=NO1 299871206 YBKAPRVMMLAXFH-JTQLQIEISA-N 226.345 1.756 0 1 BDAF C[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561168 DQQZJZIUHAUMFV-YFKPBYRVSA-N 217.228 1.171 0 1 BDAF C[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1=O 587561194 FDDOJBDYEQGUPO-YFKPBYRVSA-N 245.238 1.201 0 1 BDAF CNCCN1CCC([C@H](O)c2ccccc2)CC1 1772633581 BXWSSULMOYUWLL-OAHLLOKOSA-N 248.370 1.651 0 1 BDAF CC/C=C/CCOc1nc(N)nc2[nH]cnc12 13475134 ZCPPPKCYLHUUHN-ONEGZZNKSA-N 233.275 1.670 0 1 BDAF Cc1ccc(C(=O)CC2=NC[C@H](C)NC2=O)cc1 169688338 CMVKBJUYNJFIIO-JTQLQIEISA-N 244.294 1.527 0 1 BDAF CCC(=O)N1N=C(O)C(CC)(CC)C1=O 1648832 DBYAJUBDHPIZFB-UHFFFAOYSA-N 212.249 1.443 0 1 BDAF Cc1cccc2c1O[C@@H](C1=NCCN1)CO2 27986316 KMHJGMIIPDSIBH-SNVBAGLBSA-N 218.256 1.137 0 1 BDAF CC(=O)Nc1nc(N)c2c(ccc3[nH]ccc32)n1 103297893 YZNFVJDBPWFZLO-UHFFFAOYSA-N 241.254 1.652 0 1 BDAF COC(=O)C(C)=CCC[C@H](C)CCO 2356581138 MOBABZAVADBVLY-VIFPVBQESA-N 200.278 1.904 0 1 BDAF CC(C)=CC[C@H]1C[C@H](CCO)COC1=O 2356842328 MNEILUOMSXRVCB-QWRGUYRKSA-N 212.289 1.904 0 1 BDAF C=Cc1ccc(OS(=O)(=O)O)cc1 31707032 IETVQHUKTKKBFF-UHFFFAOYSA-N 200.215 1.511 0 1 BDAF in-man Nc1cccc(COc2cc3n(n2)CCCC3)n1 96911203 SDWBVMYHTQZVAG-UHFFFAOYSA-N 244.298 1.776 0 1 BDAF O=c1c(/C=C/c2nnn[nH]2)coc2ccccc12 95186671 HTDZATWOZYMUGT-AATRIKPKSA-N 240.222 1.477 0 1 BDAF OCc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586912878 HGIUJGZTRSSPRL-UHFFFAOYSA-N 248.282 1.053 0 1 BDAF Oc1nccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586896135 HQMALFSDUROKGK-OCAPTIKFSA-N 233.271 1.682 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)-c1c[nH]cc1C3 587555455 NWTLCFKDXKNAIA-UHFFFAOYSA-N 240.222 1.335 0 1 BDAF Cc1cccc(Nc2ncnc3c2nnn3C)n1 5250369 ISHCDHLUTGYHRB-UHFFFAOYSA-N 241.258 1.205 0 1 BDAF CCO/C(O)=C1\N=c2ccccc2=C1[N+]#N 4339695 HHXBUEDUJDFQEA-UHFFFAOYSA-O 216.220 1.045 0 3 BDAF CC(C)CN[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@@H]1O 2356295308 ZCRLYGGQCYNLKZ-YJNKXOJESA-N 249.354 1.510 0 1 BDAF C[C@H]1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1CO 29570357 OUJJXAXZCIJZID-IRCOFANPSA-N 214.305 1.937 0 1 BDAF CC[C@H](O)[C@H]1C[C@@H](CC=CC(=O)O)CO1 2356462932 JWXVXVPNKJNCSL-KXUCPTDWSA-N 214.261 1.193 0 1 BDAF CO[C@]1(C2=N[C@H](C)CN2)COc2ccccc2O1 26001816 ACVALCBOXDJYIR-NOZJJQNGSA-N 248.282 1.191 0 1 BDAF CC=C[C@@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C=CC 2356654335 QXZDESIVIREXNJ-WRWGMCAJSA-N 236.267 1.119 0 1 BDAF O=C1N[C@H](c2ccccc2)Nc2ncccc21 25974763 KSVCXYZWRHMFEQ-LLVKDONJSA-N 225.251 1.936 0 1 BDAF Cc1ccc([B@-]2(c3ccccc3)NCCO2)cc1 261102746 GSUDFYWFUSWPHD-MRXNPFEDSA-N 238.119 1.171 0 1 BDAF Nc1ccnc2[nH]c(C(F)(F)C(F)F)nc12 587089793 YIVPRSNFALVORL-UHFFFAOYSA-N 234.156 1.897 0 1 BDAF CN[C@H](c1cccnc1)c1nc2cncnc2[nH]1 587227179 WBLGGQQFXHMDBZ-SNVBAGLBSA-N 240.270 1.057 0 1 BDAF N[C@]1(c2nc3cc(Cl)ncc3[nH]2)CCOC1 587247016 LGMWTVSPQKZXDN-SNVBAGLBSA-N 238.678 1.186 0 1 BDAF N=c1[nH]ccc2nc(-c3cccc(CN)c3)[nH]c12 587246822 OTZMVFRZQGRWHW-UHFFFAOYSA-N 239.282 1.496 0 1 BDAF OCC[C@H]1c2ccccc2-c2cncn21 203779083 VQGLVXRSMONFQT-NSHDSACASA-N 200.241 1.835 0 1 BDAF Cc1cc(O)c2c(=O)c3c(oc2c1)CC[C@H]3O 13406965 LHEGTEUTDBMPBL-SSDOTTSWSA-N 232.235 1.787 0 1 BDAF CCOC[C@@H]1CN(c2ccccc2)NC1=O 13821580 FWXGURVWVXWYNJ-JTQLQIEISA-N 220.272 1.191 0 1 BDAF COc1ccc2c3c1CCC[C@@H]3CN(C(=N)N)C2 27763102 QXMMQNXWHZTAPW-SECBINFHSA-N 245.326 1.824 0 1 BDAF CC[C@H](C)C=CC=CC(=O)OC[C@@H](O)CO 2356541797 NOGDBKGCSWHQHI-QWRGUYRKSA-N 228.288 1.041 0 1 BDAF CCN(CC)C(=O)C1=CS[C@H]2CC(=O)N12 27520173 IIEMKMZOUUETEZ-VIFPVBQESA-N 226.301 1.001 0 1 BDAF Oc1nncc2cnc(Cc3ccccc3)n12 29462228 OBIGLMYNFAYRRF-UHFFFAOYSA-N 226.239 1.421 0 1 BDAF c1ccc([C@@H]2CO[C@H](C3=NCCN3)CO2)cc1 73296457 MPFNVJVLRBBPHX-RYUDHWBXSA-N 232.283 1.145 0 1 BDAF O=C1c2ccncc2C(=O)N1Cc1ccco1 40392729 OETSRWRIRGCTOO-UHFFFAOYSA-N 228.207 1.471 0 1 BDAF CN1C(=O)[C@H]2CCCN2C(=O)c2cc(F)ccc21 139140889 USARAUGQNKMVSR-LLVKDONJSA-N 248.257 1.407 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccc(C(=O)O)cc2[nH]1 587124913 PRTFCVQQLVDJFP-MLUIRONXSA-N 237.234 1.619 0 1 BDAF CSCC(C)(C)c1nc2c[nH]c(=N)[nH]c-2n1 586969811 YRUGIKQGYJCNOB-UHFFFAOYSA-N 237.332 1.358 0 1 BDAF CCSC1=N/C(=C\c2ccco2)C(NN)=N1 5847663 SXKHPSVGGOTORV-VURMDHGXSA-N 236.300 1.605 0 1 BDAF Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)O 13533440 OQHYMOXCONPBEM-UHFFFAOYSA-N 225.244 1.977 0 1 BDAF Cc1c(NC2=NCCN2)ccc2c1NCCN2 13757898 PGOVKWAJCVAZNG-UHFFFAOYSA-N 231.303 1.204 0 1 BDAF in-vivo C[C@@H]1[C@H](O)[C@@H](O)CC(C)(C)[C@H]1CC[C@@H](C)O 205093075 QKVSBEFUISYFKH-DGORSVRFSA-N 230.348 1.551 0 1 BDAF CN1CCC(c2c[nH]c3ccc(N)nc23)CC1 13523619 LAOHESRIMKGEEK-UHFFFAOYSA-N 230.315 1.954 0 1 BDAF O=C1C[C@H]2CC[C@H]3C[C@@]2(O1)[C@H]1CCCCN31 2356448009 MFBRUAIJIVVZGG-XZUYRWCXSA-N 221.300 1.709 0 1 BDAF CSCCCCC[C@H](NO)C(=O)O 64624880 JCEAPZJPOHTKKJ-ZETCQYMHSA-N 207.295 1.342 0 1 BDAF in-vitro CCC[C@@H]1Cc2oc(=O)cc(OC)c2[C@H](O)O1 2356474518 VTAGIXKLJWOHCH-JMCQJSRRSA-N 240.255 1.381 0 1 BDAF O=C1CC[C@H]2C[C@@H](O1)[C@@H](O)[C@@H](c1ccccc1)O2 2356635200 WGKQZSRLUUFXQK-OIMNJJJWSA-N 248.278 1.583 0 1 BDAF NC1=N[C@@H](CCc2ccc(F)c(F)c2)CO1 149091397 XEMOBEJGNCXGEV-QMMMGPOBSA-N 226.226 1.611 0 1 BDAF Cc1nccc2[nH]c(/C=C\S(C)(=O)=O)nc12 586925335 GVTRQBHSMPICPH-XQRVVYSFSA-N 237.284 1.282 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CO)O2 587403315 GHUBNYHSYPIDJP-LBPRGKRZSA-N 221.256 1.293 0 1 BDAF CC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1 114956844 RKWUIYMGQOAXEZ-UHFFFAOYSA-N 244.298 1.852 0 1 BDAF O=C(NCCc1ccccc1)P(=O)(O)O 13441059 GHFCXEYUGIXTHN-UHFFFAOYSA-N 229.172 1.116 0 1 BDAF Cc1ncccc1OC[C@H]1CCCN1C 13605354 RJVWDVTXZQWCCU-LLVKDONJSA-N 206.289 1.863 0 1 BDAF CCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O 14440928 RPQMMYCOKKAFTQ-WSDNMOEQSA-N 238.283 1.430 0 1 BDAF O=C1NC2(CCCCC2)[C@H]2CCCC[C@@H](O)[C@@H]12 17193844 ISTPIBPQBJFNCF-TUAOUCFPSA-N 237.343 1.986 0 1 BDAF CCC1=C[C@H]2C[C@@H](C(=O)OC)[C@@]1(N(C)C)C2=O 169603122 RPVRFXHMIMBOLH-GMOODISLSA-N 237.299 1.015 0 1 BDAF CCOc1cc(CCN)cc(OCC)c1OC 27758728 ROKMKYBLAPLLER-UHFFFAOYSA-N 239.315 1.994 0 1 BDAF O=C1CCC[C@@H]2[C@@H]3CC=CN4CCC[C@@H](CN12)[C@@H]34 2356331497 YJGOAQJUJXBTCJ-XPCVCDNBSA-N 246.354 1.995 0 1 BDAF Nc1nccn2c(Cc3cccc(F)c3)nnc12 27192836 COHVZGIXSIWGHQ-UHFFFAOYSA-N 243.245 1.436 0 1 BDAF COc1cc(C[C@@H](N)OC)c(OC)cc1C 27216522 BHEMAYQMWXUXEV-LBPRGKRZSA-N 225.288 1.486 0 1 BDAF COc1ccc2[nH]c(=O)c3c(c2c1)N(C)CCC3 118734745 IGOMFNJWAJTPLT-UHFFFAOYSA-N 244.294 1.919 0 1 BDAF C[C@H](O)CCCCC[C@H](C=CC(=O)O)CO 2356792719 KBWXASVSLITUCI-WDEREUQCSA-N 230.304 1.567 0 1 BDAF Clc1ccc(N2C[C@@H]3CNC[C@@H]3C2)cn1 34050073 WNQHCICGYPNPJA-DTORHVGOSA-N 223.707 1.391 0 1 BDAF Cc1nc2nc(N3CCC[C@H]3C)ccc2[nH]c1=O 82231279 GCXHHGBWVQZPSY-MRVPVSSYSA-N 244.298 1.615 0 1 BDAF CC[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587562310 WBGDDCHNDSHYAX-ZCFIWIBFSA-N 231.255 1.876 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@H]1C[C@@H]1CC3 587561394 HENZCKOZMKTKLU-FSPLSTOPSA-N 229.239 1.486 0 1 BDAF O=C(O)Cn1ncc2ccc(Cl)cc2c1=O 587652246 AQRWOIFDOAQZAD-UHFFFAOYSA-N 238.630 1.135 0 1 BDAF Nc1[nH]c2ccccc2c1C(=O)N1CCOCC1 1857588263 WGCKHHGOUDSCNZ-UHFFFAOYSA-N 245.282 1.223 0 1 BDAF Cc1cccc(CCNc2cc(=O)[nH]c(=O)[nH]2)c1 169343221 PWXVTPAKGYLPKX-UHFFFAOYSA-N 245.282 1.026 0 1 BDAF CC(C)C(=O)Nc1c(O)cccc1C(N)=O 169588981 QLFWPFJWFDNGQP-UHFFFAOYSA-N 222.244 1.086 0 1 BDAF COc1cccc2c1C[C@@]1(CCC(=O)N1)CO2 13759902 NRITVOYDKDGUCC-ZDUSSCGKSA-N 233.267 1.279 0 1 BDAF COc1cccc2nc(N3CCN(C)CC3)oc12 28713678 AVQCCXICIZAVCB-UHFFFAOYSA-N 247.298 1.588 0 1 BDAF CC(C)(C)NC[C@H](O)COc1ccc(O)cc1 39214290 SGBTYBFTCQAYEK-NSHDSACASA-N 239.315 1.520 0 1 BDAF CCOC(=O)/C=C\n1nnc(-c2ccccc2)n1 42889019 CFTIEVZHOMMXRG-HJWRWDBZSA-N 244.254 1.374 0 1 BDAF C[C@H]1Cc2cc(O)c(Cl)c(O)c2C(=O)O1 85548334 DGSBLHFAZVSZGE-BYPYZUCNSA-N 228.631 1.853 0 1 BDAF CC(=O)OC/C(C)=C\C[C@@H]1C[C@H](O)CC[C@@H]1O 238781353 DTHXMJGGCSZXQA-SYMLJBNGSA-N 242.315 1.408 0 1 BDAF Nc1ccc(-c2ccc3[n+](c2N)CCC3)cc1 238786688 HVANCQJADSEXKD-UHFFFAOYSA-O 226.303 1.752 0 1 BDAF c1cncc(Oc2ncnn3cccc23)c1 299836354 YYKLOKBDJGBFFJ-UHFFFAOYSA-N 212.212 1.917 0 1 BDAF C[C@H](Cc1nc2cc(N)c(N)cc2[nH]1)N(C)C 587192184 SADKZKLHCVONPL-SSDOTTSWSA-N 233.319 1.220 0 1 BDAF C/C=C/c1nc2nc(O)nc(O)c2cc1C 587561286 NDPPZSHKRRTMCK-ONEGZZNKSA-N 217.228 1.778 0 1 BDAF Fc1cnc2[nH]c(C3CC4(COC4)C3)nc2c1 586915952 JITNZTJTASHVRG-UHFFFAOYSA-N 233.246 1.991 0 1 BDAF Clc1ccc2nc(CC3OCCO3)[nH]c2n1 586906976 BRGCZLJBNQPELV-UHFFFAOYSA-N 239.662 1.527 0 1 BDAF Cc1cncc2nc(C[C@H](C)N(C)C)[nH]c12 587189747 DMOJYSSAEJCHAR-VIFPVBQESA-N 218.304 1.759 0 1 BDAF N[C@@H](N=O)c1cn(Cc2ccccc2)nn1 957998449 CKOAMENEQIYPPH-JTQLQIEISA-N 217.232 1.050 0 1 BDAF Nc1nc2c(c(=O)[nH]1)NC[C@H]2Cc1ccsc1 169714500 SKEKJWCUZBODGF-SSDOTTSWSA-N 248.311 1.165 0 1 BDAF Nc1cc2c(cn1)[C@@H]1C[C@@H]3CC[C@@H]1N3C2 101156128 KHHRTUOSBBRCOP-QXEWZRGKSA-N 201.273 1.498 0 1 BDAF CCCCc1cccc(C(=O)Nc2nnn[nH]2)n1 28264980 CRMNLACTCGYCQO-UHFFFAOYSA-N 246.274 1.190 0 1 BDAF Cc1nc(C(C)(C)C)n2c(O)nncc12 29409934 BMCUHHKYFQFPEF-UHFFFAOYSA-N 206.249 1.436 0 1 BDAF CC=C[C@H](O)CC(=O)c1cc(C)c(O)cc1O 2356710060 IRUMQVFKXWGYRE-VIFPVBQESA-N 236.267 1.916 0 1 BDAF C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1 34531923 QADKPXXGGLHNBS-UHFFFAOYSA-N 248.374 1.199 0 1 BDAF CN1C[C@@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2 73281039 JUULCRSXGVEZAD-NWANDNLSSA-N 247.338 1.879 0 1 BDAF Cc1cnc(N2CCN(C)CC2)nc1NC1CC1 82201674 SBUVUCPUDAZQTD-UHFFFAOYSA-N 247.346 1.111 0 1 BDAF BrC1=NO[C@@H]2[C@@H]3CC[C@H](C[C@@H]12)N3 49938487 JVMOFQGPXYZTAZ-JWXFUTCRSA-N 231.093 1.234 0 1 BDAF O[C@H]1CC[C@@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C[C@@H]1O 195518556 SGUPAOBRTOEZCB-PTEOKISQSA-N 210.317 1.945 0 1 BDAF CCCC[C@H]1CC(=O)[C@H](CC(=O)O)O1 95909916 HFTRLCCLKAAFKW-CBAPKCEASA-N 200.234 1.378 0 1 BDAF biogenic,in-vitro CC(C)Nc1cc(N)nc(-c2ccccn2)n1 116195179 AHDHCVGTBJOGOB-UHFFFAOYSA-N 229.287 1.941 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)C1(CC1)C2 1911581286 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C[C@H]1[C@@H](O)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205712869 HEKNRISBWSPMOG-OWTLIXCDSA-N 237.343 1.939 0 3 BDAF O=c1[nH]cc(SCc2cnccn2)cc1O 206401883 FJAIWQMITWJDFO-UHFFFAOYSA-N 235.268 1.163 0 1 BDAF CC1=Nn2c(nnc2-c2ccccn2)SC1 527199 FNVVNLFVSBARNQ-UHFFFAOYSA-N 231.284 1.670 0 3 BDAF CC(C)n1cc2c(Cl)nc(N)nc2n1 103263510 WEEOGHYWTLXMOS-UHFFFAOYSA-N 211.656 1.643 0 1 BDAF Clc1ccc(N2C[C@@H]3CC[C@@H](C2)N3)nn1 100322857 USXYDBGSWSSTGE-YUMQZZPRSA-N 224.695 1.071 0 1 BDAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](CCC2)[C@H]1C(=O)O 26673172 QBJJTDMZVRHAPP-SPJNRGJMSA-N 210.229 1.374 0 1 BDAF O=c1nc2n(c3c1CCCCC3)CCC2 29327654 UZDPCRWNWKGBHV-UHFFFAOYSA-N 204.273 1.458 0 1 BDAF C/C=C/c1ccc(O)cc1C(=O)[C@H](C)O 35457039 CVVAZTXODQXLLW-RTMURIBGSA-N 206.241 1.989 0 1 BDAF C[C@H](O)Cc1cc(=O)c2cc(O)ccc2n1C 238772279 XQTXHLWXMMPLID-QMMMGPOBSA-N 233.267 1.167 0 1 BDAF C[C@H]1CC(=O)CC(C)(C)[C@]1(O)CCO 15216073 RMJIDUQSRDEZRN-KWQFWETISA-N 200.278 1.125 0 1 BDAF O=C1C=C/C(=C/[C@H](O)[C@@H](O)c2ccccc2)O1 15262660 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CC(=O)O[C@H](C)Cc1cc(O)c(C)c(=O)o1 198849992 RDOULNBRWCNTNY-ZCFIWIBFSA-N 226.228 1.148 0 1 BDAF C/C(=C/Cc1cc2ccc(=O)oc2cc1O)CO 95914298 JUOLTTLEQHQQED-MBXJOHMKSA-N 246.262 1.980 0 1 BDAF biogenic,in-vitro C[C@@H]1Cc2c(O)cc(Cl)c(O)c2C(=O)O1 238759025 MIIMVCLEBONLDP-SCSAIBSYSA-N 228.631 1.853 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccnc(Cl)c2[nH]1 587122366 DVBNEPCARUVURO-INEUFUBQSA-N 228.658 1.969 0 1 BDAF CC(C)=C1C=C(C(=O)O)n2nccc2N1 958006906 CKXKACLIIFJKSE-UHFFFAOYSA-N 205.217 1.528 0 1 BDAF O=C1C=CCCN1C(=O)/C=C/c1ccoc1 1857768566 OMUREXNDSCUZAB-SNAWJCMRSA-N 217.224 1.608 0 1 BDAF CC1(C)Cc2nc(N)[nH]c(=O)c2-c2ccccc21 13832448 XGYYLFXUQJGOAU-UHFFFAOYSA-N 241.294 1.853 0 1 BDAF C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O 3872002 QEPYZBPOTYDXNA-FECJWDPASA-N 225.288 1.094 0 1 BDAF in-vitro C[C@H](O)c1cc(C(=O)O)nc2c1C=CC[C@@H]2O 6929734 FCGZNXGKWUHBKD-WKEGUHRASA-N 235.239 1.283 0 1 BDAF in-vivo O=C(O)CC/C=C/[C@H](CO)CCCCC(=O)O 26384900 DBOXBOQOCRHUKF-OKEWEERVSA-N 244.287 1.661 0 1 BDAF C[C@H]1CCc2nnc(-c3ccccn3)nc21 27557260 ZISRUEXULSBCRZ-QMMMGPOBSA-N 212.256 1.983 0 1 BDAF Cn1cccc1[C@@H]1NC(=O)c2cccnc2N1 25971353 WRIBPOADDRAGGO-NSHDSACASA-N 228.255 1.274 0 1 BDAF Nc1ncnc2c1ncn2[C@H]1CCC[C@@H](CO)C1 28520757 FIWYQOXINLBEBZ-BDAKNGLRSA-N 247.302 1.132 0 1 BDAF C[C@@H]1CC(=O)CC(C)(C)[C@H]1CC[C@H](O)CO 60289207 FOSUKCDJIDFQKX-SCVCMEIPSA-N 228.332 1.761 0 1 BDAF biogenic,in-vitro CCCCO[C@@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]21 84706766 RSDJTKPJVADRCC-RACFRTOFSA-N 226.272 1.480 0 1 BDAF C1NC[C@H]2[C@@H]1[C@H]1[C@H]3[C@@H]4CC[C@H]5[C@@H]6[C@H]4[C@H]1[C@@H]6[C@H]2[C@@H]35 299864698 RXLHZSXVHCXNET-YIRLMHOMSA-N 227.351 1.846 0 1 BDAF Cc1nnc([C@H]2C[C@H]3CN(C4CCC4)C[C@@H]3O2)[nH]1 299842061 CHGJGOSNMRBHIS-WCQGTBRESA-N 248.330 1.427 0 1 BDAF COc1cccc(-c2nc3cnncc3[nH]2)c1O 587787143 QZWNDRPAWVQKAZ-UHFFFAOYSA-N 242.238 1.734 0 1 BDAF CCN(CC)Cc1ccc2c(O)nc(O)nc2n1 587369400 GZDOPACOFRSDNO-UHFFFAOYSA-N 248.286 1.278 0 1 BDAF CCOCCOCc1nc2cccnc2[nH]1 587778816 QJQWWEIAUSDDOW-UHFFFAOYSA-N 221.260 1.511 0 1 BDAF C=C1C=C(C(F)F)n2ncc(C(=O)O)c2N1 957629449 MXMRAEKWORBBBT-UHFFFAOYSA-N 227.170 1.627 0 1 BDAF Fc1ccc(-c2ccn3ncnc3n2)cn1 1857638380 GHSWXBLQQVTYLY-UHFFFAOYSA-N 215.191 1.325 0 1 BDAF CC(C)Oc1ccc(F)c(C(N)=O)c1F 1772612900 DWICIHHVLQRYFW-UHFFFAOYSA-N 215.199 1.851 0 1 BDAF CCCCN1CCN(c2cccccc2=O)CC1 28000661 SIOUUBVZWHGLBQ-UHFFFAOYSA-N 246.354 1.969 0 1 BDAF C/C=C(\NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)O 26024650 SWGMLGXCHFCRAX-GHVSYUFHSA-N 237.299 1.917 0 1 BDAF CCN(CC)C(=O)C1=CS[C@@H]2CC(=O)N12 27520171 IIEMKMZOUUETEZ-SECBINFHSA-N 226.301 1.001 0 1 BDAF O=C1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 34876490 MUJSDHOMVUBTSP-AUTRQRHGSA-N 248.234 1.276 0 1 BDAF Cc1cc2[nH]c([C@H](N)C3COC3)nc2c(C)n1 587255674 MNWWWHQPKHJAEV-SNVBAGLBSA-N 232.287 1.221 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC1)O2 587410833 GOWQVZLSLPREQQ-ZDUSSCGKSA-N 233.267 1.702 0 1 BDAF CCCOC[C@@H]1CN(c2ccccc2)NC1=O 13821584 FJRFWQWNXHRVJH-NSHDSACASA-N 234.299 1.581 0 1 BDAF COCc1ccc(C=O)n1[C@H](C)C(=O)OC 205551991 KTCGWAKQZYUTDD-MRVPVSSYSA-N 225.244 1.181 0 1 BDAF CC1(C)S[C@@H](C(=O)O)[C@@H](C(=O)O)S1 34517682 IZRAERNBXVOHGW-ZXZARUISSA-N 222.287 1.109 0 1 BDAF CSc1nc([C@H](O)[C@H]2COC(C)(C)O2)co1 40879421 BJHZKZYQIOCGDY-SFYZADRCSA-N 245.300 1.581 0 1 BDAF CC(C)(CP(=O)(O)O)N(Cl)Cl 40380164 CYFMUBLAZFGEMP-UHFFFAOYSA-N 222.008 1.552 0 1 BDAF C[C@H](Oc1cccnc1)[C@@H]1CCCN1C 80498052 IPXAAUDJZYMFFH-JQWIXIFHSA-N 206.289 1.943 0 1 BDAF N[C@@H](C[C@H]1C=Nc2cccc(Cl)c21)C(=O)O 238736620 YXPFFRMVLYZGBR-XPUUQOCRSA-N 238.674 1.942 0 1 BDAF C[C@]1(O)CSC2=N[C@H]3CCCC[C@H]3N21 253684033 JGVFPRLRRIDQRZ-XKSSXDPKSA-N 212.318 1.425 0 1 BDAF C[C@H](F)[C@H](N)c1nc2c(Cl)ncnc2[nH]1 587121987 AXCCXBYQPQIQSC-IMJSIDKUSA-N 229.646 1.364 0 1 BDAF COC(=O)c1ccnc2[nH]c([C@@H]3O[C@H]3C)nc12 586917137 MLBLHEQHKNXFLY-YLWLKBPMSA-N 233.227 1.204 0 1 BDAF Oc1nc(O)c2ccc(-c3nccs3)nc2n1 587563355 GKMGAEMVNIJHBR-UHFFFAOYSA-N 246.251 1.560 0 1 BDAF Oc1nc(S)nc2[nH]c(C3CCC3)nc12 586884133 KOEDPVLLMZQFCH-UHFFFAOYSA-N 222.273 1.615 0 1 BDAF CC[C@H]1C(=O)CC[C@]12c1c(cnn1C)CCN2C 963955937 TVQHKNDTGVNFIA-SMDDNHRTSA-N 247.342 1.492 0 1 BDAF COc1ccc(C[N@]2C[C@H]2Cn2cncn2)cc1 1857622694 OQGGQMGPBJBQMK-BLLLJJGKSA-N 244.298 1.171 0 1 BDAF Cc1ncc([C@@H]2CN3CC[C@H]2C3)nc1C 13448226 PMZINWVPTQJZLT-WDEREUQCSA-N 203.289 1.513 0 1 BDAF O=C(O)Cn1ccc(C(=O)c2ccccc2)c1 13493090 NFEXRSVGIRNYEZ-UHFFFAOYSA-N 229.235 1.804 0 1 BDAF in-vivo CCc1nc(Cc2nc[nH]n2)c(CC)s1 13802778 SWHDPCWJFCCKAB-UHFFFAOYSA-N 222.317 1.977 0 1 BDAF OCC/N=c1\cc(O)oc2ccccc12 6552513 GWCUOZOMIDYULI-FMIVXFBMSA-N 205.213 1.031 0 1 BDAF CC(=O)Oc1ccc(/C=C/C(=O)O)cc1O 59588999 QNXWCFJSFNQQDN-HWKANZROSA-N 222.196 1.415 0 1 BDAF biogenic,in-vitro CCNc1nccn2c(Br)cnc12 26990489 FZSVTCPSHSXLHZ-UHFFFAOYSA-N 241.092 1.924 0 1 BDAF CC=Cc1cc2c(c(=O)o1)[C@@H](O)C[C@@H](C)O2 2356549470 CJYYHIQJJHOGBG-APPZFPTMSA-N 222.240 1.877 0 1 BDAF C/C(=C/Cc1ccc2c(c1)NC(=O)C2)CO 238771662 TUVXXQPWOFVIQG-MBXJOHMKSA-N 217.268 1.662 0 1 BDAF CC(=O)OC/C(C)=C\C[C@@H]1C[C@@H](O)CC[C@@H]1O 238786012 DTHXMJGGCSZXQA-OVFREDTESA-N 242.315 1.408 0 1 BDAF C[C@H](Cn1cc(Cl)cn1)[C@H](N)N=O 957595814 VTQXEAPATKJQSC-IYSWYEEDSA-N 202.645 1.224 0 1 BDAF C[C@@H]1CC[C@]2(O1)C(C)(C)C[C@@H](O)C[C@@]2(C)O 15169249 FVXKPFUGZQUEDM-WFFHOREQSA-N 228.332 1.856 0 1 BDAF CN1CC[C@]2(c3cccc(O)c3)CCC[C@@H]1[C@@H]2O 100639574 CTLFZKBHJPSVMV-ILXRZTDVSA-N 247.338 1.879 0 1 BDAF CC=C(CO)c1cc(OC)c(C)c(=O)o1 2356794227 HTXMLHOTNKOVND-UHFFFAOYSA-N 210.229 1.352 0 1 BDAF CCCN[C@H]1CC[C@H]2N=C(N)S[C@H]2C1 34548891 FBDPRQPQWAADRA-YIZRAAEISA-N 213.350 1.337 0 1 BDAF CN(C)c1ncnc2[nH]c3ccc(O)cc3c12 221380509 JHUQVVLYBPWVPD-UHFFFAOYSA-N 228.255 1.883 0 1 BDAF CS/C=C/C(=O)OC[C@H]1CCN2CCC[C@H]12 238751580 CSBNFFCXWVMDOG-GBUKMUNPSA-N 241.356 1.891 0 1 BDAF O=[S@@](Cc1nc2cccnc2[nH]1)CC1CC1 586958350 DMRNVUGMSFYTJC-MRXNPFEDSA-N 235.312 1.617 0 1 BDAF O=C(O)Cn1cc2c(n1)-c1cccc(F)c1C2 957647274 QFFAYVAFTUILIF-UHFFFAOYSA-N 232.214 1.678 0 1 BDAF 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in-vitro CCOc1ccc2c(c1)SCc1n[nH]c(=O)n1-2 96933890 XDDHEOIULDMMPB-UHFFFAOYSA-N 249.295 1.565 0 1 BDAF COC(=O)/C=C/SC(=S)[C@@H]1CCC=C1N 254095560 BJZUSOSUIXMSQC-WEWAHIQMSA-N 243.353 1.986 0 3 BDAF C[S@](=O)CCCCCCC[C@H](N)C(=O)O 535384728 PUZLVBQOZIVDKI-VFZGTOFNSA-N 235.349 1.117 0 1 BDAF biogenic,in-vitro Oc1ccnc2ncnc(Nc3ccncc3)c12 299837950 PSRAEULBUOUDEK-UHFFFAOYSA-N 239.238 1.869 0 1 BDAF COc1cncc2nc(-c3c[nH]ccc3=N)[nH]c12 587249962 UURMXIYONJVANN-UHFFFAOYSA-N 241.254 1.441 0 1 BDAF COc1cc2c3c(c1)O[C@H](C1COC1)[C@@H](C2)C3=O 587454802 YESGZGDVDOBBHB-IINYFYTJSA-N 246.262 1.458 0 1 BDAF CCOC(=O)Cc1nc2c(C)nc(C)cc2[nH]1 587777336 FMDDYCKFWJAMAT-UHFFFAOYSA-N 233.271 1.680 0 1 BDAF CC(=O)Nc1nc(O)c2c(C)c(C)sc2n1 1857598702 LIBLFXGCPNTRSY-UHFFFAOYSA-N 237.284 1.972 0 1 BDAF CC1=C2C(=C[C@H](O)C(O)=C2O)[C@H](C)[C@@H](C)O1 1857607621 SQDRIVOSKIDZKQ-KCRUCZTKSA-N 224.256 1.944 0 1 BDAF Cn1ccnc1-c1nnn(-c2ccc(F)cc2)n1 12726050 XEMISDQHGZSXEQ-UHFFFAOYSA-N 244.233 1.202 0 3 BDAF CCCNC(=O)[C@H]1CN1Cc1ccccc1 2464270 YVBJVCYNWFHEQL-KEKZHRQWSA-N 218.300 1.397 0 1 BDAF C[C@@]12C[C@@H]1C[C@@H](COc1cccnc1)N2 1911578854 SLXGVSHQIUXHQI-JBLDHEPKSA-N 204.273 1.601 0 1 BDAF CNc1ncc([S@](=O)c2ccccn2)s1 26503043 FGAJHEWDCGBHKX-HNNXBMFYSA-N 239.325 1.747 0 1 BDAF CCOC(C)(C)C=C1C=C(C(=O)O)[C@@H](O)CO1 2356630437 PWEDVXZMKARZSX-JTQLQIEISA-N 242.271 1.088 0 1 BDAF CCOC(C)(C)/C=C1\C=C(C(=O)O)[C@@H](O)CO1 210025626 PWEDVXZMKARZSX-PCGIRMHASA-N 242.271 1.088 0 1 BDAF CN(C)C(=O)[C@H]1CCc2nnc(C(C)(C)C)n21 299850288 YPEMWVJTUZEMPF-MRVPVSSYSA-N 236.319 1.151 0 1 BDAF CCO[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587561650 UBPBRFDPDQNFFR-ZETCQYMHSA-N 233.227 1.070 0 1 BDAF Cc1nccc2[nH]c([C@@H]3CSCC(=O)N3)nc12 587043042 OZKIPGFUJFYGLB-QMMMGPOBSA-N 248.311 1.170 0 1 BDAF CCOCc1cnn(-c2ccccc2)n1 1857748702 WEAVAJUXHIRGBZ-UHFFFAOYSA-N 203.245 1.804 0 1 BDAF Cc1n[nH]c2ccnc(OC3CCOCC3)c12 113701771 UDVBLDPEYISFRN-UHFFFAOYSA-N 233.271 1.824 0 1 BDAF COc1cc2c(c(O)c1OC)C(C)=NCC2 13460701 RWNKRJVNISICES-UHFFFAOYSA-N 221.256 1.775 0 1 BDAF COc1cccc2c(N3CCNCC3)nsc12 13650155 BGIMOMCQXOGPPC-UHFFFAOYSA-N 249.339 1.715 0 1 BDAF CC1(C)C=Cc2c(ccc(C(=O)CO)c2O)O1 14454931 KIOAAZWXERJXQO-UHFFFAOYSA-N 234.251 1.751 0 1 BDAF biogenic O=C(O)CCCn1ncc(-c2ccccc2)n1 169345757 VIQWMCKOSYYCBQ-UHFFFAOYSA-N 231.255 1.810 0 1 BDAF Oc1c[nH]c(=S)n1CCCn1ccnc1 169685206 BTYQPVQSBFAHFD-UHFFFAOYSA-N 224.289 1.538 0 1 BDAF CC=CC=C1C=C[C@H]2C(C(=O)O)=COC(=O)[C@@H]12 2356306408 MAZBEMFLPPSAIH-ONGXEEELSA-N 232.235 1.816 0 1 BDAF CC[C@@H](C)[C@@H]1C(=O)OCc2ccc(C=O)n21 2356430071 DTQAIBGECRUYJX-LDYMZIIASA-N 221.256 1.945 0 1 BDAF CC[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)O 103179673 LUPUMOFEQFTIRX-IUCAKERBSA-N 228.292 1.482 0 1 BDAF COc1ccc2c(c1)[C@@H]1CNC[C@H](C2)C1 28469850 GZIFREAWIVCPFE-KOLCDFICSA-N 203.285 1.944 0 1 BDAF O=C1CC[C@@H](/C=C/C(=O)OCc2ccccc2)N1 27554113 NXWMEOAOOUTDKJ-CRALRDPISA-N 245.278 1.565 0 1 BDAF COc1ccc([C@H](O)[C]2NC=CN2C)cc1 2356875712 AWQCCJSZOKQRIN-NSHDSACASA-N 219.264 1.224 0 1 BDAF CC1(C)O[C@H](O)C[C@@]1(O)CCc1ccccc1 34417110 CWAWNZPOBUGLTE-JSGCOSHPSA-N 236.311 1.868 0 1 BDAF COC(=O)c1cn2c(n1)COc1ccc(C)cc1-2 34216299 UGIILUDXCQFPLR-UHFFFAOYSA-N 244.250 1.860 0 1 BDAF N[C@@H](N=O)c1ccc(-c2csnn2)cc1 958073151 JJJBGDCVRUHBCW-VIFPVBQESA-N 220.257 1.929 0 1 BDAF COc1cc2c(cc1OC)C1=NNC(=O)[C@H]1CC2 169337823 JIDNVEDCFGPGGG-QMMMGPOBSA-N 246.266 1.100 0 1 BDAF C[C@@H]1CCC[C@@H](C2=C[C@@H](C(=O)O)ON2)C1 958574818 MRPHOUJPZQRIGY-MRTMQBJTSA-N 211.261 1.685 0 1 BDAF O=C(O)C[C@@H]1CCC(=O)[C@H]1C=CCCCO 2356385084 HRMCCEJKNJKROB-UWVGGRQHSA-N 226.272 1.385 0 1 BDAF C[C@H]1O[C@]2(CCN1C)C(=O)Nc1ccccc12 2356552662 YHAQQFNSEZLLPM-RNCFNFMXSA-N 232.283 1.532 0 1 BDAF C[C@]1(CO)C=Cc2cc(C=O)ccc2O1 2356636076 UNLCPKHCCDBTTN-GFCCVEGCSA-N 204.225 1.656 0 1 BDAF CC=CCCC(=O)[C@@H](O)[C@@H](O)CCC=CC 2356728321 GGUQIBLJJDDPJR-AAEUAGOBSA-N 226.316 1.990 0 1 BDAF CCCCCCn1nnnc1[C@H]1CCOC1=O 84653940 NSTXCHXZOUULBL-SECBINFHSA-N 238.291 1.284 0 1 BDAF Oc1nc(O)c2ccc(C[C@@H]3CCCO3)nc2n1 587562432 ACJUKIRVOGGGNR-QMMMGPOBSA-N 247.254 1.158 0 1 BDAF Oc1cccc(CCc2nc3cnncc3[nH]2)c1 586895845 BNANTKHNBIYBNQ-UHFFFAOYSA-N 240.266 1.844 0 1 BDAF N[C@@H]1CC[C@H](c2nc3cccc(C(=O)O)c3[nH]2)C1 587245926 BAWWZYDVLBHJML-JGVFFNPUSA-N 245.282 1.856 0 1 BDAF N=C(N)c1ccc2nc(CC3CC3)[nH]c2c1 587959359 MHVYKMXLSWBTMQ-UHFFFAOYSA-N 214.272 1.799 0 1 BDAF Cn1c(O)c(CC(=O)O)c2cc(F)ccc21 957650927 HEMIVKWQKNQGNK-UHFFFAOYSA-N 223.203 1.650 0 1 BDAF COC(=O)[C@@]12CCCC(=O)[C@@H]1[C@H]1CCC[C@H]12 5842126 SXJXNFNWTNHFFG-IZWKTGJZSA-N 222.284 1.945 0 1 BDAF Cn1c(=O)sc2[nH]c3ccccc3c2c1=O 14689148 NJGJFPPBMOBRGB-UHFFFAOYSA-N 232.264 1.442 0 1 BDAF CC(C)C(=O)Nc1c(O)ccc(C(=O)O)c1O 169325326 DWDVUGKQJGKXFH-UHFFFAOYSA-N 239.227 1.391 0 1 BDAF CCn1c(=O)c2cc(OC)ccc2n2cnnc12 26186930 ZHRQNFQHQBZQOK-UHFFFAOYSA-N 244.254 1.073 0 1 BDAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccc[nH]1)C2 103235776 USUNCFVBSYKGRI-URLYPYJESA-N 234.299 1.797 0 1 BDAF C[C@@H](c1cc2ccccc2s1)[C@@H](O)C(N)=O 22011925 NQHNLQCBKCPMEC-WRWORJQWSA-N 235.308 1.851 0 1 BDAF CNC1=C(C(=O)Nc2ccccc2)[C@@H](C)OC1=O 40393606 NHLXYNBTCNQUBE-MRVPVSSYSA-N 246.266 1.044 0 1 BDAF COc1ccc(C2=NO[C@H]3CN(C)C[C@H]23)cc1 195503659 QSEQTQWKHYQGKG-RYUDHWBXSA-N 232.283 1.360 0 1 BDAF O=C(CCCO)OCCc1ccccc1 147493773 VZODPHWGQIWRCG-UHFFFAOYSA-N 208.257 1.545 0 1 BDAF CCOC(=O)N1C=C(C(=O)OC)CCC1 96913205 FPHUBUVQPCPZPE-UHFFFAOYSA-N 213.233 1.296 0 1 BDAF COC(=O)c1ccc2c(c1)C[C@H](C)C(=O)N2 621430245 QBHMAXAXSPWFHY-ZETCQYMHSA-N 219.240 1.604 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccc(O)cc2[nH]1 587125146 RKLSCDHCIRYNEE-MLUIRONXSA-N 209.224 1.626 0 1 BDAF COC(=O)c1cccc2nc([C@@H]3O[C@H]3C)[nH]c12 586917569 SHMXUMLGNWWOSY-QUBYGPBYSA-N 232.239 1.809 0 1 BDAF O=c1c(Cl)ccc2n1C[C@@H]1CNC[C@H]2C1 13519637 NBGMTBMAENFSAW-JGVFFNPUSA-N 224.691 1.208 0 1 BDAF CCc1ccc([C@@](C)(O)[C@@H](O)CC)oc1=O 2356326231 VNKYTWPVKUBULZ-CABZTGNLSA-N 226.272 1.181 0 1 BDAF CC(=O)OCC(C)=CC[C@@H]1C[C@@H](O)CC[C@@H]1O 2356415226 DTHXMJGGCSZXQA-AGIUHOORSA-N 242.315 1.408 0 1 BDAF Cc1cc(CCN(C)Cc2c(C)n[nH]c2C)on1 20998876 NDRKIGPHJCOCFF-UHFFFAOYSA-N 248.330 1.997 0 1 BDAF CCCN(C[C@@H]1CCOC1)/C(=C/[N+](=O)[O-])NC 34515510 DFAIWCKVDLQZCL-NGPGYTDTSA-N 243.307 1.030 0 1 BDAF CN(Cc1cc(O)n[nH]1)c1ccc(F)cc1 95581756 SMZYCJSQYLALCN-UHFFFAOYSA-N 221.235 1.891 0 1 BDAF C[C@H](O)[C@@H](O)Cc1ccc2cc(O)ccc2c1 299854195 VURKJRPIIZIBLT-XPTSAGLGSA-N 232.279 1.830 0 1 BDAF COc1cccc(Cc2c(C)ccn(O)c2=O)c1 299835189 KUWFOTYLUCFCAH-UHFFFAOYSA-N 245.278 1.993 0 1 BDAF CCc1ccc2nc(CC(=O)COC)[nH]c2c1 587562646 AZUIXIHDKZISNQ-UHFFFAOYSA-N 232.283 1.883 0 1 BDAF Nc1cnc(-c2nc3ncnc(Cl)c3[nH]2)nc1 587253002 XGYNENIKGRDSIS-UHFFFAOYSA-N 247.649 1.046 0 1 BDAF Oc1nc(-c2nc3cnccc3[nH]2)cs1 587017145 ITXNKYHVQILOIK-UHFFFAOYSA-N 218.241 1.787 0 1 BDAF CCC(CC)n1c(O)nc2ncc(OC)nc21 114956314 JCLOPOHRCQTTGK-UHFFFAOYSA-N 236.275 1.902 0 1 BDAF CN1CCN(c2nccc(-c3ccco3)n2)CC1 13808361 AFRJNNKMRAFXSE-UHFFFAOYSA-N 244.298 1.488 0 1 BDAF NC1=Nc2ccccc2Sc2nncn21 17255539 CAOQZWGGOUPHNY-UHFFFAOYSA-N 217.257 1.237 0 1 BDAF CNCCN1CCC(COc2ccccc2)CC1 166110181 CGRVFRVDHNMDLY-UHFFFAOYSA-N 248.370 1.997 0 1 BDAF CC(=O)N1C[C@@H]2Nc3ccccc3[C@@H]2C[C@@H]1CO 1620515 LBSAJVDAJJQVTR-OSMZGAPFSA-N 246.310 1.177 0 1 BDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](O)[C@H]1C(=O)O 2356349918 QNHUKXZHEMSPPA-NOOOWODRSA-N 240.299 1.341 0 1 BDAF CCOC(=O)[C@@H](C#N)C(=O)c1ccc(C)cc1 104504993 AISYGSXSVWLLQC-NSHDSACASA-N 231.251 1.881 0 1 BDAF Cn1sc(NCCc2ccccc2)nc1=O 29124406 HNFPVHLXCLCJNA-UHFFFAOYSA-N 235.312 1.496 0 1 BDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2c1ccnnc1 27642887 JCXREFJQTNJQJM-UTUOFQBUSA-N 247.298 1.953 0 1 BDAF O=c1ccc2cc3c(cc2[nH]1)[C@@H]1CNC[C@H]3C1 28528260 SMACJRJUIUCUKX-ZJUUUORDSA-N 226.279 1.702 0 1 BDAF N[C@@H](Cc1cnc[nH]1)C(=O)CCc1ccccc1 26247107 DAHRUQNZILOHOI-ZDUSSCGKSA-N 243.310 1.481 0 1 BDAF CC[C@H](C)C[C@H](O)c1cc(=O)c(CO)co1 2356461101 VWXRIXPWCVYPKR-KWQFWETISA-N 226.272 1.602 0 1 BDAF O=C1O[C@@H]2C[C@H](O[C@@H](c3ccccc3)C2)[C@H]1O 2356772604 CZNUNTJCOFEAPI-WHOHXGKFSA-N 234.251 1.193 0 1 BDAF COc1ccc(C2=NN(C(C)=O)CC2)c(OC)c1 35924054 DRKPGLZLXFUQLA-UHFFFAOYSA-N 248.282 1.660 0 1 BDAF COc1cc2c(cc1O)N=C[C@H]1CCCN1C2=O 6017785 LQDGLTOVYOUCRG-MRVPVSSYSA-N 246.266 1.721 0 1 BDAF biogenic,in-vitro CC(C)C[C@H](C)[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618081 FEFSWWMYJINUMK-YIZRAAEISA-N 214.261 1.685 0 1 BDAF endogenous,in-man Nc1ccnc2[nH]c([C@H]3CCOC3)nc12 586911952 MUZXMUFOJBCMIB-LURJTMIESA-N 204.233 1.044 0 1 BDAF C[C@@H](Cn1cc(Cl)cn1)[C@@H](N)N=O 957595813 VTQXEAPATKJQSC-FSPLSTOPSA-N 202.645 1.224 0 1 BDAF N[C@@H](CC(=O)Nc1ccccc1Cl)N=O 957591869 FPMGAMJBBFFUAX-MRVPVSSYSA-N 227.651 1.720 0 1 BDAF CCCCNc1nc(N)nc2ccc(CO)cc12 205021041 SUXTZYYMESLBME-UHFFFAOYSA-N 246.314 1.916 0 1 BDAF Nc1ccnc2c1nc(O)n2Cc1ccccc1 1857632061 AMUIYBOVRRKOMK-UHFFFAOYSA-N 240.266 1.767 0 1 BDAF CS(=O)(=O)c1nc2cc(O)ccc2s1 1772593826 KKCCTSSVIBDWPK-UHFFFAOYSA-N 229.282 1.405 0 1 BDAF Oc1nnc2c(-c3ccccc3)n[nH]c2n1 17194502 BMTIDQRTKUSHAS-UHFFFAOYSA-N 213.200 1.121 0 1 BDAF NC(=O)[C@H]1CCC(=O)N1[C@H]1C[C@@H]1c1ccccc1 169292380 WPXDOEOFMJWTQB-UTUOFQBUSA-N 244.294 1.019 0 1 BDAF in-man NC1=N[C@@H](COc2ccc(F)cc2F)CO1 169698889 ZWMDEJYBPFSYPL-ZETCQYMHSA-N 228.198 1.057 0 1 BDAF CCc1cncc([C@@H]2CN3CCC2CC3)n1 13448184 MYVMIBBJDKTHGQ-GFCCVEGCSA-N 217.316 1.848 0 1 BDAF Nc1c(N2CCCC2)ccc2nsnc12 9606278 KJBQIPIFQVUAEL-UHFFFAOYSA-N 220.301 1.874 0 1 BDAF CCCCNc1nc(C)nc(C(=O)OCC)n1 103195748 WMEQVRMLJVGITH-UHFFFAOYSA-N 238.291 1.569 0 1 BDAF Cc1cccc([C@]2(O)CCC(=O)N2C)c1 26826979 YVSSROZPEKIDFD-GFCCVEGCSA-N 205.257 1.392 0 1 BDAF CN1CCO[C@](O)(c2ccc3ccccc3c2)C1 64527489 GEKUOIIEILOFRF-HNNXBMFYSA-N 243.306 1.947 0 1 BDAF CC(C)C[C@@H](C)[C@H]1C[C@H](C(=O)O)C(=O)O1 95618082 FEFSWWMYJINUMK-IWSPIJDZSA-N 214.261 1.685 0 1 BDAF in-man COC(=O)C1=C(C)O[C@H](C)[C@H]2COC(=O)C[C@H]12 238770552 BUZCIAFJGKSFNX-BWVDBABLSA-N 240.255 1.031 0 1 BDAF N=c1[nH]ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586896424 LLSNFYOYNOVRJC-OCAPTIKFSA-N 232.287 1.389 0 1 BDAF CC(C)(C)[C@H](N)c1nc2cc(N)c(N)cc2[nH]1 587258050 WGLFSSSWMTYGLF-SNVBAGLBSA-N 233.319 1.773 0 1 BDAF C=C(NC(C)=O)c1nc2cc(F)cc(F)c2[nH]1 587202135 AHNZHYBSOQDYNA-UHFFFAOYSA-N 237.209 1.948 0 1 BDAF Oc1nc(O)c2ccc(CCC3CC3)nc2n1 587560537 DHBCRIKPHYGACA-UHFFFAOYSA-N 231.255 1.779 0 1 BDAF CC(C)[C@](C)(O)c1nc2ncc[nH]c-2n1 586886645 GJCQMBFVJMJCGB-JTQLQIEISA-N 206.249 1.168 0 1 BDAF CC[C@@H](C)Cc1noc([C@H]2CN=CNC2)n1 13761756 YWAOHMHVQSSGOF-MRVPVSSYSA-N 222.292 1.373 0 1 BDAF COc1ccc(C=C[C@H](CO)OC)cc1OC 2356766190 OBQHHHUWNROFCO-LLVKDONJSA-N 238.283 1.724 0 1 BDAF CC(C)=CC[C@@H]1C[C@H](CCO)COC1=O 2356842329 MNEILUOMSXRVCB-WDEREUQCSA-N 212.289 1.904 0 1 BDAF C/C=C/COCN1C=CN(C)/C1=C\N=O 212463018 NCYUQCRAHIPOLP-FJMRRMLCSA-N 209.249 1.821 0 1 BDAF OCCc1nc2c(Br)ccnc2[nH]1 586893090 UBFYESGHZQKJEG-UHFFFAOYSA-N 242.076 1.255 0 1 BDAF COc1nccc2nc([C@@](C)(O)C(C)C)[nH]c12 586887916 JTTUPZVDTPDJNE-LBPRGKRZSA-N 235.287 1.830 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2cc(=N)[nH]cc2[nH]1 586908057 IYKANCQBNMUVCU-LURJTMIESA-N 246.270 1.180 0 1 BDAF COc1ccc([C@H]2CC(=O)NCCCCN2)cc1 5850222 ZTAZAPGMMRFRKU-CYBMUJFWSA-N 248.326 1.626 0 1 BDAF C1=NC[C@@H]([C@@H]2[C@H]3c4ccccc4CC[C@H]32)N1 13862127 NZVJVCYFFNFQEF-ZOBORPQBSA-N 212.296 1.963 0 1 BDAF CCN1CCN(C[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1 169309669 PDGVEKQRRLWLAS-MGPQQGTHSA-N 220.360 1.836 0 1 BDAF O=C(O)CCC[C@@H](O)C=CC=CC=CCO 2356397692 HIJXWSZXLVXMEC-NSHDSACASA-N 226.272 1.263 0 1 BDAF CC=C(C)C=C(CO)CC[C@@H](O)[C@H](C)C(N)=O 2356382017 KBRCLHOSDIYDKO-CMPLNLGQSA-N 241.331 1.134 0 1 BDAF O=C1CCN2NC(c3ccc(Cl)cc3)=CC2=N1 104041530 DLDQYKMHFXIGAQ-UHFFFAOYSA-N 247.685 1.830 0 3 BDAF Nc1ccc(-c2cccn3c(=O)[nH]nc23)cc1 63539294 OYKVNNHWNKCAFM-UHFFFAOYSA-N 226.239 1.272 0 1 BDAF COc1ccc(C[C@H]2NC(=O)[C@@H](N)C2(C)C)cc1 2356824978 HAJBMJIKJOJQTF-VXGBXAGGSA-N 248.326 1.090 0 1 BDAF Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O 35271835 VVIBXDVSPAHSLA-VIFPVBQESA-N 236.702 1.749 0 1 BDAF C/C(=C/COc1ccc(C=O)cc1)CO 238771322 HDNZXNSIEVCICP-POHAHGRESA-N 206.241 1.817 0 1 BDAF Oc1cccc([C@@H](O)c2nc3cnncc3[nH]2)c1 586890478 KBFDDCJLPPPZEV-LLVKDONJSA-N 242.238 1.140 0 1 BDAF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)N(C)C 587638736 UNJOPMSNPJTSDM-UHFFFAOYSA-N 246.266 1.876 0 1 BDAF COc1ccc(-c2nc(C[C@H](N)N=O)co2)cc1 958538216 ZQMBZQJRDKLDFL-LLVKDONJSA-N 247.254 1.944 0 1 BDAF CC(=O)O[C@H]1CC(C)(C)C(=O)[C@](C)(O)C1 15118089 ZGFLIUWPBKNDJY-GZMMTYOYSA-N 214.261 1.058 0 1 BDAF O[C@]12CC=CC[C@]1(O)CC(N1CCCCC1)C2 5566873 JASZDUYDLQPGOJ-KBPBESRZSA-N 237.343 1.447 0 1 BDAF NC(=O)N(O)c1cccc(Br)c1 1858715 RJFSOVJXXRBCIO-UHFFFAOYSA-N 231.049 1.723 0 1 BDAF CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 23379293 UQTBRCDPVNNPRI-YNEHKIRRSA-N 236.359 1.587 0 1 BDAF Nc1nccc2c1nnn2Cc1ccccc1F 27410462 GCZRJZOQIHEVKK-UHFFFAOYSA-N 243.245 1.596 0 1 BDAF NC[C@H]1C[C@]1(C(=O)NC1CC1)c1ccccc1 29127709 ZYQIUGBSDWKKMU-RISCZKNCSA-N 230.311 1.182 0 1 BDAF COC1=CCN(NC(=O)c2ccccc2)CC1 26018686 GKRRNENJAKMBJB-UHFFFAOYSA-N 232.283 1.567 0 1 BDAF CCn1cc(C(=O)CO)c2ccccc21 2007715 YYJBEMIHSBFPNX-UHFFFAOYSA-N 203.241 1.836 0 1 BDAF biogenic Oc1nc(S)nc2cc(C(F)(F)F)nn12 96928231 IHUMNWLSVTXKRF-UHFFFAOYSA-N 236.178 1.137 0 1 BDAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(C)CCCC1 148889792 GBTZOTVEDDGIFP-JGVFFNPUSA-N 227.260 1.359 0 1 BDAF N=c1cc2nc([C@H](N)c3ccsc3)[nH]c2c[nH]1 587026886 MVGOHHXNTBUKFG-SNVBAGLBSA-N 245.311 1.480 0 1 BDAF O=[S@](Cc1nc2cnccc2[nH]1)CC1CC1 586958949 KIGGOVXZZSMRJX-INIZCTEOSA-N 235.312 1.617 0 1 BDAF CC(C)(C)OC(=O)N[C@@H](C1CC1)[C@H](N)N=O 957668223 ZCKDRUUBBGAXGA-JGVFFNPUSA-N 229.280 1.341 0 1 BDAF C=C1C=Cc2nnc([C@H](CN)C(C)C)n2N1 958003405 HRUIMHSZBJQQGT-SECBINFHSA-N 219.292 1.060 0 1 BDAF COc1cccc2c1nnn2CC1CC1 1857599158 BPENQVLGJJIIDA-UHFFFAOYSA-N 203.245 1.850 0 1 BDAF COCS[C@H](C)CCSCCO 1911576833 RGDZTXUCAOSCMW-MRVPVSSYSA-N 210.364 1.828 0 1 BDAF CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1 27319748 WKMLUGOFDWMYKZ-HTQZYQBOSA-N 224.695 1.023 0 1 BDAF Cc1cc(=O)n2c(-c3ccccc3C)n[nH]c2n1 103953308 QXGZFDXFBHLCTA-UHFFFAOYSA-N 240.266 1.701 0 3 BDAF CN1[C@H]2C=C(c3cncnc3)C[C@H]1CC2 101210488 LCOBXTMNGOZASS-VXGBXAGGSA-N 201.273 1.727 0 1 BDAF NCCOc1cccc(Nc2ccnc(N)n2)c1 63540166 HHBRVCNUTJEMPJ-UHFFFAOYSA-N 245.286 1.140 0 1 BDAF COc1ncccc1-c1cnc2cccnn12 61906620 ULQMSTCIDUSBOQ-UHFFFAOYSA-N 226.239 1.800 0 3 BDAF c1ccc(CCn2cc(C3=NCCO3)nn2)cc1 28969293 FFKBKVNEQNIDAM-UHFFFAOYSA-N 242.282 1.298 0 1 BDAF CCCN(C[C@H]1CCOC1)/C(=C/[N+](=O)[O-])NC 34515511 DFAIWCKVDLQZCL-MXBGMFSPSA-N 243.307 1.030 0 1 BDAF O=C1N(C2CCCCC2)CCS1(=O)=O 84690039 BGJLNUJPKHGABP-UHFFFAOYSA-N 217.290 1.170 0 1 BDAF BrC1=NO[C@H]2C[C@H]3CC[C@@H](N3)[C@H]12 195216504 HPVKYWVVQJQEGX-JWXFUTCRSA-N 231.093 1.234 0 1 BDAF Cc1n(O)c2ccc(Br)cc2[n+]1[O-] 40566164 MZFJLUAVHXXMIS-UHFFFAOYSA-N 243.060 1.583 0 1 BDAF Cc1ccc2nc(C)c(-c3ccnc(N)n3)n2c1 95592312 WQMWNAGFFRUYJC-UHFFFAOYSA-N 239.282 1.990 0 1 BDAF N[C@@H](Cc1c(O)[nH]c2ccccc12)N=O 957950229 DGKVMLWDRKIQAR-SECBINFHSA-N 205.217 1.467 0 1 BDAF Clc1ccc2c(n1)O[C@]13CC[C@@H]1NC[C@H]23 168000710 CRXFCGUGNWJSEY-FYBVGQRMSA-N 222.675 1.715 0 1 BDAF O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21 1857797454 KOHUFVUIYUCFNG-PHDIDXHHSA-N 221.980 1.254 0 1 BDAF CN(C)C(=S)SC(=S)N1CCCC1 1857633664 SNCGIKVVLHABHF-UHFFFAOYSA-N 234.415 1.947 0 1 BDAF CC(C)(O)[C@H](O)[C@H](O)c1cccc2[nH]ccc12 14517475 GCIREDMHCYBFBA-VXGBXAGGSA-N 235.283 1.333 0 1 BDAF CCC1=C[C@@H]2C[C@H](C(=O)OC)[C@@]1(N(C)C)C2=O 17194238 RPVRFXHMIMBOLH-ZDSQKVDBSA-N 237.299 1.015 0 1 BDAF COC[C@]1(O)[C@@H](CO)[C@H]2CC[C@@]1(C)C2(C)C 2356358798 XKTZJMQZHWBCSZ-URBCHYCLSA-N 228.332 1.429 0 1 BDAF Cc1cc2c(N)ncc(C(N)=O)c2s1 103234557 RIZQDNYWQITJRA-UHFFFAOYSA-N 207.258 1.286 0 1 BDAF Cc1ccc2c(c1)-c1[nH]c(=O)c3nccn3c1C2 27651872 HTGDGERAJIGELE-UHFFFAOYSA-N 237.262 1.902 0 1 BDAF CC1=C[C@]2(C(=O)O1)C(C)(C)C[C@H](O)C[C@@]2(C)O 2356808552 YXYSNULTORGYOC-BIMULSAOSA-N 240.299 1.365 0 1 BDAF NCc1csc(NC(=O)c2cscn2)n1 299827021 OOAWQTBVPGWQQP-UHFFFAOYSA-N 240.313 1.311 0 1 BDAF COc1cc(OC)c2[nH]c(CCO)nc2c1 586894560 LUEZXABQMIMSDY-UHFFFAOYSA-N 222.244 1.115 0 1 BDAF CCCNC(=S)NCCCCc1cnc[nH]1 13741800 VDTPYXCCDUYBBO-UHFFFAOYSA-N 240.376 1.607 0 1 BDAF NC12CC3C[C@@H]4[C@H]1CC1C[C@@H]2[C@@H](C3)C4(N)C1 169581308 WMBTVDOFORJFEB-CUXBLVMZSA-N 218.344 1.487 0 1 BDAF C[C@]1(CCC(N)=O)[C@@H]2CC[C@@]1(C)C(=O)C2 391524 DWICYZHZJVAJOC-ZHAHWJHGSA-N 209.289 1.647 0 1 BDAF NC(=O)Cc1ccccc1-c1cccnc1 103173152 MZEOIBWFROVGPN-UHFFFAOYSA-N 212.252 1.776 0 1 BDAF CCc1nc(C)nc2c(Br)cnn12 26500098 CRMHYDRYRZRXIX-UHFFFAOYSA-N 241.092 1.758 0 1 BDAF Cc1ccc(C=C2NC(=O)N(C)C2=O)cc1 2356314251 UUGULLSNDIRBJI-UHFFFAOYSA-N 216.240 1.518 0 1 BDAF CC(C)c1cc(C(=O)N2CCOCC2)ccc1O 64585726 NIZNMEKOVXZNTO-UHFFFAOYSA-N 249.310 1.988 0 1 BDAF CC(C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O 2356484168 KOKBMHVIQKIKLY-UPJWGTAASA-N 225.332 1.159 0 1 BDAF CCC=C[C@H](O)[C@H]1C(=O)CC[C@H]1CC(=O)O 2356567134 IQGLAWZCMQYBPA-AUTRQRHGSA-N 226.272 1.384 0 1 BDAF CC(=O)OC[C@@H]1C=C(c2ccccc2)C(=O)OC1 64559104 JPSCXGHJYWZKGU-NSHDSACASA-N 246.262 1.806 0 1 BDAF Cc1ccc(-c2nc(C(=O)OCCN)co2)cc1 82074836 ZQCPYCVUKMZCKF-UHFFFAOYSA-N 246.266 1.766 0 1 BDAF CC(C)(C)CNc1ncnc2c(=O)[nH]ccc12 96285215 XYNMUFIACWVBMZ-UHFFFAOYSA-N 232.287 1.776 0 1 BDAF Nc1nc2ccc(N3CCOCC3)cc2o1 299833846 AARGZTPNKMIOJA-UHFFFAOYSA-N 219.244 1.247 0 1 BDAF CC(C)[C@@](C)(O)c1nc2ccc(C(=N)N)cc2[nH]1 586885155 AESMLZILIPNDFC-CYBMUJFWSA-N 246.314 1.710 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(O)c2[nH]1 587236543 XONGBOBUUFWOCY-NKWVEPMBSA-N 231.255 1.118 0 1 BDAF O=C1CC=C[C@@H]2[C@@H]3CC=CN4C=CC[C@H](CN12)[C@H]34 2356330420 JTBUMABPZARRGX-QVHKTLOISA-N 242.322 1.895 0 1 BDAF O=C1[C@H]2NCC[C@H]3CCN[C@H]([C@@H]23)[C@H]2CCCC[C@@H]12 2356338104 MWYNIGCLVMUIST-QUGYJXMDSA-N 248.370 1.332 0 1 BDAF COc1ccc(OC)c(-n2cccc2CCN)c1 28137737 PYXVXIXRKUIKNK-UHFFFAOYSA-N 246.310 1.996 0 1 BDAF CC=CCCC(=O)C[C@@H](O)CCNC(C)=O 2356708636 XFSIAYMJZYMMLV-LBPRGKRZSA-N 227.304 1.189 0 1 BDAF CC=CC=CC(=O)N[C@@H](C)C=C(C)C(N)=O 2356716586 RLRAXUHUWIIGIW-JTQLQIEISA-N 222.288 1.055 0 1 BDAF Cc1cc2[nH]c(C(=O)O)c(O)c(=O)c2cc1C 2356800639 QFBRVVIIHBQBQA-UHFFFAOYSA-N 233.223 1.549 0 1 BDAF C[C@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)O 38143416 WPZCTIBOIWNTSQ-GQOJSEDHSA-N 226.272 1.095 0 1 BDAF OCc1cccc(-n2cnc3cncnc32)c1 45287277 BVIJNYJLBRMJEM-UHFFFAOYSA-N 226.239 1.308 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(=N)[nH]cc2[nH]1 587963263 LYAVDJHPAWJFJU-SFYZADRCSA-N 244.298 1.528 0 1 BDAF C[C@@H]1OC2(O[C@@H]1C)C(=O)Nc1ccccc12 12410134 JBQMMJYYRVMIPP-ITGSWZIZSA-N 219.240 1.615 0 1 BDAF COc1ccc2c(c1)CC[C@H](NCCO)C2 29556575 OWJHZDHNMQVOOK-LBPRGKRZSA-N 221.300 1.134 0 1 BDAF Cc1nn(C)c2c1N=C(C(C)C)N1C[C@@H](C)N=C21 101336565 KTKPPWMAKGGVHD-MRVPVSSYSA-N 245.330 1.879 0 1 BDAF COc1ccc(C=CC(=O)N2CCCC2=O)cc1 2356604556 ZOZBLVYNAYBARF-UHFFFAOYSA-N 245.278 1.857 0 1 BDAF CC(=O)C[C@@H]1N[C@H](O)C[C@@H]2C=CC=C[C@H]12 2356668018 AIOZJVUSISKTAI-FIQHERPVSA-N 207.273 1.004 0 1 BDAF Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1 33975656 YHOMDZMYCWJHFA-PSASIEDQSA-N 223.707 1.533 0 1 BDAF O=c1ccccn1CCC[C@@H]1CCCCN1 45324109 XMWAKAFYLOLEOX-LBPRGKRZSA-N 220.316 1.771 0 1 BDAF O=C(O)c1ccc2nc(CC3OCCO3)[nH]c2c1 586907681 IQCGUQVSAKLPDG-UHFFFAOYSA-N 248.238 1.177 0 1 BDAF NCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 148704481 XLDXTROHOWXTIJ-UHFFFAOYSA-N 249.705 1.420 0 1 BDAF COC(=O)/C=C(/C)NOCC(F)(F)F 957616459 FQBBXXDNRPRBPK-HYXAFXHYSA-N 213.155 1.147 0 1 BDAF Nc1nccn2c(CCCCCO)cnc12 1857617803 QPUUXIWHMVIHNO-UHFFFAOYSA-N 220.276 1.017 0 1 BDAF NS(=O)(=O)CSCCc1ccccc1 13832213 UTDBYKMCOZLMPT-UHFFFAOYSA-N 231.342 1.208 0 1 BDAF CC(=O)N1[C@@H](NN(C)C)CCN1c1ccccc1 19170517 RNDOKKQZAYJTGI-CYBMUJFWSA-N 248.330 1.053 0 1 BDAF O=C(O)c1cccc(-n2c(O)ccc2O)c1 169717663 RCKRDWZGDAPZFD-UHFFFAOYSA-N 219.196 1.587 0 1 BDAF O=C1CC[C@@]2(c3cccs3)OCCCN12 3636656 FRJSDFNZJZMTSD-NSHDSACASA-N 223.297 1.944 0 1 BDAF CN/C(=C\[N+](=O)[O-])NCc1ccccc1 103205908 ARTGDDSQBJBSAO-CSKARUKUSA-N 207.233 1.071 0 1 BDAF Cc1nn(C)c(=O)c(N)c1-c1ccccc1 63539505 KSFQCYGGGNTPKE-UHFFFAOYSA-N 215.256 1.338 0 1 BDAF OC1=NC(=S)S/C1=C\[n+]1ccccc1 28640722 BEBFEXXTKAEZHJ-SREVYHEPSA-O 223.302 1.761 0 1 BDAF CN1C[C@H]2CC[C@H](O)[C@@H]1CN2Cc1ccccc1 28712969 NHNVWOOBLVBHIJ-ILXRZTDVSA-N 246.354 1.326 0 1 BDAF C=C1c2ccccc2N=C2[C@@H](O)CCN12 2356589875 VZMMDLXOQXIQHD-NSHDSACASA-N 200.241 1.768 0 1 BDAF CCC(=O)[C@@H](C)[C@H](O)C=CC(C)=CC(=O)O 2356872709 ZAUVCPKOTKAFRS-MWLCHTKSSA-N 226.272 1.550 0 1 BDAF Oc1ccc([C@H](O)CNC2CC2)cc1Cl 33824060 LCXGCEMXCMZRML-LLVKDONJSA-N 227.691 1.831 0 1 BDAF CN(C)c1ccc(CCN2CCOCC2)cc1 32601162 IRMWOTPYKKUMJJ-UHFFFAOYSA-N 234.343 1.627 0 3 BDAF Cc1cc(C)cc(/C=C2/NC(=O)NC2=O)c1 473137628 YKGLQQZINBRKAZ-UXBLZVDNSA-N 216.240 1.484 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(N)ncnc2[nH]1 587964167 ZDHFAVFDZXIYEB-NKWVEPMBSA-N 245.286 1.093 0 1 BDAF CC(C)[C@H](N)c1nc2ccc(C(=N)N)cc2[nH]1 587258753 JZRRBAUVPSOEBQ-JTQLQIEISA-N 231.303 1.503 0 1 BDAF C[C@@]1(c2cnccn2)NCCc2ccc(O)cc21 963339775 BSTJKKFYQHCAGC-CQSZACIVSA-N 241.294 1.591 0 1 BDAF O=c1c(CO)coc2c1COc1ccccc1-2 28768224 YFHKMWHHVOULHE-UHFFFAOYSA-N 230.219 1.692 0 1 BDAF CN(C)CCNc1nccc(-c2nccs2)n1 6437027 OGULKBKBRJVWDZ-UHFFFAOYSA-N 249.343 1.574 0 1 BDAF CNc1nc(C(F)(F)F)nc2c1ncn2C 29475151 BBPYQSITYZAECR-UHFFFAOYSA-N 231.181 1.424 0 1 BDAF Cc1cnc2c(NCCN)nc3ccsc3n12 28950703 NSSAAAYFAVFGIU-UHFFFAOYSA-N 247.327 1.623 0 1 BDAF O=C(O)c1cc[n+]([O-])cc1Oc1ccccc1 27978433 GJEKFQGWFKIMRS-UHFFFAOYSA-N 231.207 1.811 0 1 BDAF O=C1C=CC(=C[C@H](O)COc2ccccc2)O1 2356523790 FWZOULQNUWPVPC-JTQLQIEISA-N 232.235 1.423 0 1 BDAF CC[C@H](O)C[C@@H]1CCC[C@@H](CC(C)=O)N1C 2356599431 ZLGZUAMDJNZARQ-AVGNSLFASA-N 227.348 1.979 0 1 BDAF CC(C)[C@]1(C2=NCCN2)COc2ccccc2O1 26006553 NVENSGDHJBTNMF-AWEZNQCLSA-N 246.310 1.854 0 1 BDAF CC(=O)Oc1c(C(=O)O)cc(F)c(F)c1F 137840023 VCYZENFTASAWEM-UHFFFAOYSA-N 234.129 1.727 0 1 BDAF COc1ccc(C(=O)N2C(=O)O[C@@H](C)C2=O)cc1 84653792 XAMXLRWOUGYJOD-ZETCQYMHSA-N 249.222 1.203 0 1 BDAF ON1CCN(c2cnc3ccccc3n2)CC1 49016491 YXNSIMHBUOLMQI-UHFFFAOYSA-N 230.271 1.141 0 1 BDAF Cc1cccc2nc(/C=C\S(C)(=O)=O)[nH]c12 586924448 ALKKEYMWBCMYSK-SREVYHEPSA-N 236.296 1.887 0 1 BDAF CC[C@H](O)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586901267 RSGSLRQNAALOGX-QMMMGPOBSA-N 238.218 1.844 0 1 BDAF CN[C@@H](c1cccnc1)c1nc2ncc[nH]c-2n1 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CCCN1C[C@H](C2=NCCN2)Oc2ccccc21 13518836 PAQQKLNYFIWNPQ-CYBMUJFWSA-N 245.326 1.666 0 1 BDAF CN(C1CCCCC1)[C@H]1CCNC(=O)C1 1911574409 XUHAQJIIISMOCR-NSHDSACASA-N 210.321 1.530 0 1 BDAF Cc1cc(=O)n2c(n1)N[C@H]1C=CC=C[C@@H]12 102193100 RDGMCDHIBZMGQL-IUCAKERBSA-N 201.229 1.013 0 1 BDAF C[C@]1(O)C=Cc2cc(C(=O)O)ccc2OC1 2356485179 WIDNATKKQNWWNR-LBPRGKRZSA-N 220.224 1.541 0 1 BDAF COC[C@H]1C[C@@H](c2cccnc2)N(C)C1 27104287 HIALXRJMBMFGAL-JQWIXIFHSA-N 206.289 1.721 0 1 BDAF O=C1C=CC(=C[C@@H](O)[C@H](O)c2ccccc2)O1 2356524254 XDLSRIVPCBODNQ-DGCLKSJQSA-N 232.235 1.078 0 1 BDAF CC(=CC=CC[C@H](C)[C@H](O)CC(=O)O)C(=O)O 2356719953 MFAZHXZFFOFQJM-WCBMZHEXSA-N 242.271 1.435 0 1 BDAF COC(=O)Nc1ccc2nc(C(=N)N)ccc2c1 71788665 XTRGOVBEFODUPK-UHFFFAOYSA-N 244.254 1.697 0 1 BDAF Cc1cc(-c2cc(C(N)=O)[nH]n2)c(C)s1 212414945 KLVHCUPVBQYXJT-UHFFFAOYSA-N 221.285 1.854 0 1 BDAF in-vitro Cc1cc2c(c(C)c1[C@H](O)CO)C(=O)[C@@H](C)C2 299854133 UTDLXJRQBALGDK-GZMMTYOYSA-N 234.295 1.704 0 1 BDAF 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CC[C@H](C[C@H](O)CC[C@H]1OC(=O)[C@@H]1C)OC=O 238786920 HEFSTVOGSQECQI-GWOFURMSSA-N 244.287 1.031 0 1 BDAF CCCC(=O)O[C@@H]1C[C@H]2CCC[C@H]1N2C 299807900 CXQQPNRSVKJZRF-GMTAPVOTSA-N 211.305 1.955 0 1 BDAF CC(C)(CO)[C@@H](O)c1nc2cc(F)cnc2[nH]1 586901489 QPFQDYDWHXSCCN-QMMMGPOBSA-N 239.250 1.149 0 1 BDAF CS(=O)(=O)/C=C/c1nc2cc(F)cnc2[nH]1 586926221 MIKONATVDBLVDK-NSCUHMNNSA-N 241.247 1.112 0 1 BDAF COCc1ccccc1Cc1cnc(N)nc1N 13781589 XFUNKGSOGJBGBX-UHFFFAOYSA-N 244.298 1.378 0 1 BDAF CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 14953745 KBLPVTVCSMTFDG-MNOVXSKESA-N 218.300 1.287 0 1 BDAF O=C1N[C@@H]2[C@@H](O)CCCC[C@H]2C12CCCCC2 17193836 JVAQZCQNBOWERX-WOPDTQHZSA-N 237.343 1.986 0 1 BDAF COc1ccc(C[n+]2cccc(O)c2)cc1 1636238 BESKJBQNYNSCDV-UHFFFAOYSA-O 216.260 1.737 0 1 BDAF c1cncc(-c2cc(-n3ccnc3)ncn2)c1 4239414 SYSMKUYXLICNHZ-UHFFFAOYSA-N 223.239 1.724 0 1 BDAF FC(F)(F)c1cncc(N2C[C@@H]3C[C@@H]2CN3)c1 100068362 KGIHHNJKLRJBDS-WCBMZHEXSA-N 243.232 1.651 0 1 BDAF CC(C)C=C1CN2CCC[C@@H]2[C@@](C)(O)[C@H]1O 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CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccoc1 653728713 SVPQDLJPJRKODM-SNVBAGLBSA-N 249.266 1.720 0 1 BDAF Oc1cccc([C@H](O)c2nc3cnccc3[nH]2)c1 586893747 WHJPEPDQKQWSFJ-LBPRGKRZSA-N 241.250 1.745 0 1 BDAF COc1cncc2nc([C@@H](N)C(C)C)[nH]c12 587258680 IQJZAOLBZCHZMB-VIFPVBQESA-N 220.276 1.622 0 1 BDAF Fc1cncc(-c2nc3cnncc3[nH]2)c1 587177087 ODKOPIRPUGZEBR-UHFFFAOYSA-N 215.191 1.554 0 1 BDAF CN1C(=O)CC(=O)c2cc(Cl)ncc21 957611470 SPPNLSIELDWDTQ-UHFFFAOYSA-N 210.620 1.284 0 1 BDAF C[C@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O 13333974 IHDJYDVWNNFPHR-RMQMSNBUSA-N 226.316 1.680 0 1 BDAF endogenous,in-man CCCCCc1noc([C@H]2CN=CNC2)n1 13826333 PEMYAVVNLNBNFE-UHFFFAOYSA-N 222.292 1.517 0 1 BDAF COC(=O)C[C@@]1(C)Oc2c(O)cccc2C1=O 15121551 YTPUQMXLGHNLPS-GFCCVEGCSA-N 236.223 1.289 0 1 BDAF COC(=O)[C@H]1[C@@H](C)C=CC[C@H]1C(=O)OC 17022516 UDBQYTMLNSEJBB-YIZRAAEISA-N 212.245 1.161 0 1 BDAF CC[C@]1(C2=NCCN2)COc2ccccc2O1 26001787 GPTOXCFVXXUZSO-CYBMUJFWSA-N 232.283 1.608 0 1 BDAF COc1cc(O)c2c(c1)[C@@](C)([C@H](C)O)OC2=O 2356365080 FAIHYMLPZUVMAY-PWCHPLFNSA-N 238.239 1.167 0 1 BDAF Cc1n[nH]c2c1[C@@H](c1ccccc1)NC2=O 4148958 WSBSLPAWURQIOG-SNVBAGLBSA-N 213.240 1.551 0 1 BDAF CNC(=S)n1nc(Oc2ccccc2)nc1N 26820838 NUCTVZSOBXTHRU-UHFFFAOYSA-N 249.299 1.005 0 1 BDAF c1c2c(cc3c1CC[C@H]1NCCO[C@H]31)OCC2 27991387 AZJRPMAIBIEISW-TZMCWYRMSA-N 231.295 1.597 0 1 BDAF COc1cc2c(c(OC)c1C(=O)O)O[C@H](C)C2 2356798853 SXIRFSOXJIMGTG-ZCFIWIBFSA-N 238.239 1.725 0 1 BDAF CN[C@H](C)C(=O)Nc1nsc2ccccc12 40918430 QCNHBYVOSYTXDT-SSDOTTSWSA-N 235.312 1.843 0 1 BDAF O=C(O)c1cccc(N2CCCC2)c1C(=O)O 96911035 QQKGLKGVVRESIR-UHFFFAOYSA-N 235.239 1.683 0 1 BDAF CCCCCOCCOC(=O)[C@@H](O)CC 95579926 AYPLKYRIVPCILB-JTQLQIEISA-N 218.293 1.507 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1 587236478 WPLVQEQQJNHKOX-YUMQZZPRSA-N 215.256 1.412 0 1 BDAF CC(=O)Nc1nc2cc(O)ccc2s1 584905666 YOMAHEQEXVNJNF-UHFFFAOYSA-N 208.242 1.960 0 1 BDAF in-vitro CS(=O)(=O)/C=C\c1nc2cc(F)cnc2[nH]1 586926213 MIKONATVDBLVDK-IHWYPQMZSA-N 241.247 1.112 0 1 BDAF N[C@H](CC(=O)Nc1ccc(F)cc1)N=O 957654206 BMVKBRAGIZZFEE-QMMMGPOBSA-N 211.196 1.206 0 1 BDAF N[C@H](Cc1nc2ccccc2s1)N=O 958061098 QDKVTCQIZZVTME-QMMMGPOBSA-N 207.258 1.890 0 1 BDAF CC1=C(C(=O)N=N)N(O)c2ccccc2N1O 5497416 HWICBTWCOPRBLI-UHFFFAOYSA-N 234.215 1.880 0 3 BDAF CC(=O)Oc1cccc(N2CCN(C)CC2)c1 13470062 KCTBXTWPCAGUTQ-UHFFFAOYSA-N 234.299 1.364 0 1 BDAF Cc1cc(C)c2c(O)cc(=O)c(=O)[nH]c2c1 13760364 CFFNAFFCJAEKRB-UHFFFAOYSA-N 217.224 1.211 0 1 BDAF Cc1ccc2c(c1)[C@]1(C)O[C@@H](C[C@H](N)[C@H]1O)O2 17191979 SYHZFEIFEYPYGB-SYEHKZFSSA-N 235.283 1.037 0 1 BDAF CCc1ccc2c(=O)c(-c3nn[nH]n3)c[nH]c2c1 169331664 GEMXDJJGFZVUBZ-UHFFFAOYSA-N 241.254 1.271 0 1 BDAF O=C(O)[C@H]1CCSC(c2ncccc2O)=N1 29214500 YHYKAOLZIDGFBT-ZCFIWIBFSA-N 238.268 1.124 0 1 BDAF O=c1ccc2cc3ccoc3c(OCCO)c2o1 25964182 HUPKLLISRSOIBX-UHFFFAOYSA-N 246.218 1.910 0 1 BDAF C[C@H](O)CC[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C 2356494058 QKVSBEFUISYFKH-HGCLJGPKSA-N 230.348 1.551 0 1 BDAF O=C(O)C1=C(c2ccccc2)C[C@H]2CC(=O)N12 27992786 MAAVBKKKQNTGQQ-VIFPVBQESA-N 229.235 1.487 0 1 BDAF CC[C@H](O)C[C@H]1OC(=O)c2c(O)cccc21 2356719315 UPTYIXWDMPCKFE-OIBJUYFYSA-N 222.240 1.765 0 1 BDAF C[C@H]1C[C@H](O)c2oc(=O)c3c(O)cc(O)cc3c21 2356802321 SCFMVUPTCSDHNB-CDUCUWFYSA-N 248.234 1.745 0 1 BDAF O=C(O)CCc1cccc2c1[C@H](O)OC2 73197677 CVZFLYWFFRQAER-LLVKDONJSA-N 208.213 1.225 0 1 BDAF Cc1cc(O)cc(O)c1-c1cc(O)cc(=O)o1 85614785 PNZHRLSVSIGZON-UHFFFAOYSA-N 234.207 1.732 0 1 BDAF in-vitro Cc1cc2c(c(C)c1[C@@H](O)CO)C(=O)[C@H](C)C2 299854134 UTDLXJRQBALGDK-KCJUWKMLSA-N 234.295 1.704 0 1 BDAF O=C(O)C[C@@H](O)Cc1nc2cccc(F)c2[nH]1 586889388 LAAXZUYLYJSFSK-LURJTMIESA-N 238.218 1.080 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCNC1)O2 587402580 ZGFKRLPDRMUGTE-CQSZACIVSA-N 246.310 1.665 0 1 BDAF C=C1C=C(C)n2nc(CCCN)cc2N1 958004469 BOUKCZOWPYZNAC-UHFFFAOYSA-N 204.277 1.574 0 1 BDAF C[C@@H](O)Cn1nnc(-c2ccccc2Cl)n1 474604989 FQGNDVMAAWGIDU-SSDOTTSWSA-N 238.678 1.374 0 1 BDAF CC(=O)c1ccccc1O[C@@H](C)C1=NCCN1 73312442 LHYRGWVECGKEOM-JTQLQIEISA-N 232.283 1.658 0 1 BDAF O=C(Oc1ccc[nH]c1=O)c1ccco1 40828383 HJIIRRYGVFUWGQ-UHFFFAOYSA-N 205.169 1.187 0 1 BDAF COCc1[nH]nc2c1[C@@H](c1ccccc1)NC2=O 199730463 RTNRSIWSGKZPOU-LLVKDONJSA-N 243.266 1.389 0 3 BDAF CCCCC[C@H]1CC[C@@H](C(=O)O)C(=O)O1 95618079 UYZBRJHRPDMUHS-IUCAKERBSA-N 214.261 1.973 0 1 BDAF endogenous,in-man c1ccc(COc2noc3c2CCNCC3)cc1 95588842 AOJGVZWGPGBNHN-UHFFFAOYSA-N 244.294 1.942 0 1 BDAF O=C1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccccc1 618011893 LRHBQKQWQJYTHM-NGZCFLSTSA-N 248.307 1.299 0 1 BDAF C=C(NC(C)=O)c1nc2cc(F)cnc2[nH]1 587202173 AUALEHBUTVSWGL-UHFFFAOYSA-N 220.207 1.204 0 1 BDAF Cc1ccnc2[nH]c([C@H]3CC[C@@H]3N)nc12 587246311 GCLQJBCMEAORIB-YUMQZZPRSA-N 202.261 1.471 0 1 BDAF C[C@]1(C=C2COC2)NCCc2ccc(O)cc21 963339765 BRFPAPRHADVINZ-CQSZACIVSA-N 231.295 1.710 0 1 BDAF Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12 1857572870 ISYRNSLKFLBBNZ-UHFFFAOYSA-N 240.266 1.667 0 1 BDAF CON1C(=O)NN(c2ccccc2)C[C@H]1C 13759135 NHZWOZFSPHXVPW-SECBINFHSA-N 221.260 1.383 0 1 BDAF [C-]#[N+]c1ccoc1C(=O)N1C[C@H]2CNC[C@@H]2C1 169711232 LXPOSQXURYECSW-RKDXNWHRSA-N 231.255 1.122 0 1 BDAF C[C@H](N)[C@@H](CCCCCC(=O)O)CC(=O)O 3870892 NHQUUILSXUJSSP-IUCAKERBSA-N 231.292 1.460 0 1 BDAF in-vivo Cc1ccc([C@H]2CC(=O)n3nc(N)nc3N2)cc1 6720900 JPIYUGLQZFZIMP-SECBINFHSA-N 243.270 1.366 0 1 BDAF O=C1C[C@@H](O)Cc2cc(O)c(Cl)c(O)c21 2356397240 KJOZIJYDPJBYLK-YFKPBYRVSA-N 228.631 1.241 0 1 BDAF Cc1ccc(CCN2C(=O)CN(C)C2=S)cc1 27747586 BWCRYUSYVJDXTR-UHFFFAOYSA-N 248.351 1.596 0 1 BDAF Cc1nn(C)c(O)c1C(=N)c1ccccc1 29480142 ZHPWTUAFJABLJD-UHFFFAOYSA-N 215.256 1.850 0 1 BDAF C[C@]1(O)C(=O)Cc2c([nH]c3ccccc23)[C@@]1(C)O 2356440791 QNROCWRARIAVDA-UONOGXRCSA-N 245.278 1.252 0 1 BDAF O=C1C=CC(=C[C@H](O)[C@@H](O)c2ccccc2)O1 2356524253 XDLSRIVPCBODNQ-AAEUAGOBSA-N 232.235 1.078 0 1 BDAF Nc1nc(N)c2c3c(ccc2n1)NCCC3 34452591 HWLYUGFSVUBUOB-UHFFFAOYSA-N 215.260 1.152 0 1 BDAF C/C(=C\COC(=O)c1ccccc1)CO 238778590 ZAMIPZQEKMLQII-JXMROGBWSA-N 206.241 1.782 0 1 BDAF NC(=O)[C@@H]1CCCc2c(-c3ccccc3)n[nH]c21 299863773 LKZRQUZALGNMTR-LLVKDONJSA-N 241.294 1.982 0 1 BDAF COc1cc2c3c(c1)O[C@H]([C@@H](C)O)[C@@H](C2)C3=O 587451178 PGOJVBNVTZQHDP-XIDCRBKBSA-N 234.251 1.192 0 1 BDAF CSCC(C)(C)c1nc2c(N)ncnc2[nH]1 586969186 OJNIRNXBPGKAHZ-UHFFFAOYSA-N 237.332 1.576 0 1 BDAF COCC(=O)Cc1nc2cc(C)c(F)cc2[nH]1 587563679 WNAGOTOIKSQUJE-UHFFFAOYSA-N 236.246 1.768 0 1 BDAF Cc1cc2c(cc1C)N(C)C[C@H](C1=NCCN1)O2 13518846 JSZHYRZFCNMKHX-CYBMUJFWSA-N 245.326 1.502 0 1 BDAF O=P(O)(O)/C=C/c1cccc(O)c1 1911578465 DQXPTVQAVGEINJ-SNAWJCMRSA-N 200.130 1.541 0 1 BDAF CCOC(=O)c1cc2cccc(O)c2oc1=O 72114386 NFGRZMPVMLQXNS-UHFFFAOYSA-N 234.207 1.675 0 1 BDAF BrC1=NO[C@]2(C1)CN1CC[C@H]2C1 199516594 JDEFLZPKXLSGNJ-POYBYMJQSA-N 231.093 1.189 0 1 BDAF NC(=O)c1cnc(SC2CCCC2)nc1N 84652490 MZPWLQFNCQPSHO-UHFFFAOYSA-N 238.316 1.192 0 1 BDAF C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3OC(=O)[C@@]4(O)C=C[C@@H]1[C@@H]2[C@@H]34 96086154 FWQDEFVNOHRDKU-BUOBCXDUSA-N 248.322 1.757 0 1 BDAF in-vitro Cc1c([N+](=O)NC#N)c(-c2ccco2)nn1C 377836338 IOPLFIUOWLVZCS-UHFFFAOYSA-N 232.223 1.385 0 1 BDAF CCOCCOCc1nc2ccc(O)cc2[nH]1 587779300 YUFKDWIITSLVHR-UHFFFAOYSA-N 236.271 1.822 0 1 BDAF Nc1ccnc2[nH]c(COC(F)(F)F)nc12 587122928 FJPMZTCREJUEIL-UHFFFAOYSA-N 232.165 1.577 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cncc(Cl)c2[nH]1 587123910 KYXOJHWWQPHJHO-FFWSUHOLSA-N 228.658 1.969 0 1 BDAF CC(C)[C@H](N)c1nc2cc(=N)[nH]cc2[nH]1 587258560 GKJMROHQMVPVLI-VIFPVBQESA-N 205.265 1.026 0 1 BDAF C=C1N=C2N=NNN2C(C)=C1CCC(=O)O 958006942 WJNYRUSGBGYVEX-UHFFFAOYSA-N 221.220 1.196 0 1 BDAF COc1cc(-c2c[nH]c3ncccc23)nc(N)n1 146987158 JYQSLTHJUHOXFJ-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF O=C1N[C@@]2(c3ccccc3)CCCCN1C2=O 13797023 YUDLGDMAPKBPAF-CYBMUJFWSA-N 230.267 1.618 0 1 BDAF CSCCc1cnc(CC(C)C)c(=O)n1O 14491487 ZMZKFNJOFYMUAL-UHFFFAOYSA-N 242.344 1.585 0 1 BDAF Nc1nc2cc(Cc3cccs3)[nH]c2c(=O)[nH]1 169714490 GNSUOSRTLBMYEA-UHFFFAOYSA-N 246.295 1.486 0 1 BDAF O=C(NC1CCCCC1)c1cccnc1C(=O)O 4077544 CRBVFAPPBCGZBF-UHFFFAOYSA-N 248.282 1.842 0 3 BDAF COC(=O)C1=Cc2cc(OC)ccc2OC(=O)C1 1911584269 AOGASQZTIZEMJW-UHFFFAOYSA-N 248.234 1.561 0 1 BDAF OC[C@@H]1CCC(NCc2ccccc2)=N1 26577958 MHCDANHXHAZFLE-NSHDSACASA-N 204.273 1.329 0 1 BDAF CC[C@H]1Cc2cc(O)c(CO)c(O)c2C(=O)O1 2356736108 TVIPDEJMENTQKR-ZETCQYMHSA-N 238.239 1.082 0 1 BDAF Cc1ccc(-c2cc3nc(O)[nH]c(=O)n3n2)cc1 38284681 ZJOXORCRHASWPH-UHFFFAOYSA-N 242.238 1.099 0 1 BDAF NS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1 84670162 RDEJANIUMKOOCX-UHFFFAOYSA-N 247.279 1.364 0 1 BDAF C[C@@H]1[C@H]2CC[C@@](C)(O)[C@@H]3CC=C4C(=O)O[C@H]1[C@@H]4[C@H]23 96086152 FPWZOYNGIYQUAS-AYTANIIVSA-N 248.322 1.901 0 1 BDAF in-vitro Cc1ccnc2[nH]c([C@H](O)C3CCOCC3)nc12 586915089 AISIIZVBJWGGDY-LLVKDONJSA-N 247.298 1.726 0 1 BDAF COc1cc/c(=[O+]\C)c2nssc1-2 5810681 LALRREJMCJHNLR-UHFFFAOYSA-N 214.291 1.844 0 1 BDAF CC1=C[C@@H](Cc2ccccc2)N(C)[C@@H](C(N)=O)C1 16940013 FUWGAYHVUGNBGY-UONOGXRCSA-N 244.338 1.733 0 3 BDAF CCc1ncn2c1c(=O)[nH]c1cc(F)ccc12 205863729 IBNKUDOPOUWKSO-UHFFFAOYSA-N 231.230 1.877 0 3 BDAF O=C1c2ccccc2S[C@H](O)[C@H]2CCCN12 1634521 DGYJLILSSACKKO-SKDRFNHKSA-N 235.308 1.715 0 1 BDAF CCC[C@]1(NC(=O)OC)C(=O)Nc2ccccc21 1911579304 RYNPRXSFAWFFCK-CYBMUJFWSA-N 248.282 1.990 0 1 BDAF S=c1cccc2n1C[C@@H]1CNC[C@@H]2C1 101031755 SXRPRXJTRLBYNK-IUCAKERBSA-N 206.314 1.924 0 1 BDAF O=C1CCCC[C@H]1n1cnc2ccc(O)nc21 118264762 HFXTUMMMOYNHID-SECBINFHSA-N 231.255 1.821 0 1 BDAF COc1cn(C)cc2c(=O)c(OC)c(C)c(O)c1-2 2356820498 FLVVALLFNQKMRA-UHFFFAOYSA-N 249.266 1.521 0 1 BDAF CC=CCC[C@H](O)Cc1cc(O)c(C)c(=O)o1 2356856206 RYNJIMOMAPRLSD-JTQLQIEISA-N 238.283 1.914 0 1 BDAF CC[C@@H](C(N)=O)N1C[C@H](CC(C)C)CC1=O 33975691 VNOVLVOAZZCYOX-ZJUUUORDSA-N 226.320 1.145 0 1 BDAF CN1CC[C@H](c2n[nH]c(=O)c3ccccc23)C1 34778398 PUYNZFXPJYPRIO-VIFPVBQESA-N 229.283 1.342 0 1 BDAF N=C(NCCCCN)NCCCc1ccccc1 38814136 NFQOVGIVNTWBCQ-UHFFFAOYSA-N 248.374 1.472 0 1 BDAF Oc1cccc([C@@H]2NC(=S)N3CCCCN23)c1 96921404 VYGDDZMBHGHKBP-LLVKDONJSA-N 249.339 1.592 0 1 BDAF CC[C@@H]1CCc2occ(COC)c(=O)c2[C@H]1O 238787310 WQNHLSNFCSLZQY-PELKAZGASA-N 238.283 1.792 0 1 BDAF CCOC(=O)Cc1nc2c(C)nccc2[nH]1 587777358 HFSVWCBOHUFZFS-UHFFFAOYSA-N 219.244 1.372 0 1 BDAF O=C(O)/C=C/C=C/c1nc2ncncc2[nH]1 587968173 LLAFDQPZMUVQQZ-ZPUQHVIOSA-N 216.200 1.007 0 1 BDAF CCOC(=O)c1cc(O)n(-c2ccccc2)c1N 957984466 RRVFESSVSZEBOQ-UHFFFAOYSA-N 246.266 1.942 0 1 BDAF COc1c(C)c(O)c(C=O)c(O)c1C(C)=O 13306114 IXVOMMDBCFWZHD-UHFFFAOYSA-N 224.212 1.430 0 1 BDAF O=[S@](c1ccccn1)c1cncs1 6719 KENCCMCGTGCGLF-ZDUSSCGKSA-N 210.283 1.705 0 1 BDAF N[C@@H]1CNC(=O)c2c(Cl)sc(Cl)c21 3592488 AYIBMXHBEUJNTN-UWTATZPHSA-N 237.111 1.798 0 1 BDAF CCC[C@H](O)C1=C/C(=C\Br)OC1=O 103299605 WZMTXNVUVMDPPU-GJIOHYHPSA-N 247.088 1.867 0 1 BDAF Cc1cccc(NC(=O)c2nc(C)cnc2N)n1 28133076 PDWQQCXEJZOYJR-UHFFFAOYSA-N 243.270 1.323 0 1 BDAF COc1cc2c(c(O)c1C=O)[C@H](OC)OCC2 2356799927 PMBCUZNHZOXWJF-GFCCVEGCSA-N 238.239 1.431 0 1 BDAF C[S@@](=O)CCCCCCCCC(N)=O 535384556 VMPLEBOKYLVHTO-CQSZACIVSA-N 219.350 1.581 0 1 BDAF biogenic,in-vitro Cc1nn(C)c2ncc(CCCO)cc12 40981069 PLSFVIQSQIHKRU-UHFFFAOYSA-N 205.261 1.202 0 1 BDAF BrC1=NO[C@H]2[C@@H]1C[C@@H]1CC[C@H]2N1 194917664 JVMOFQGPXYZTAZ-YTLHQDLWSA-N 231.093 1.234 0 1 BDAF C[C@H](CCC(=O)O)Cc1nc2cc[nH]c(=N)c2[nH]1 587963445 WNPFPSVWTLVUIF-SSDOTTSWSA-N 248.286 1.414 0 1 BDAF Cc1cnc2[nH]c(C3(O)CCOCC3)nc2c1 586913537 MYQVXNZARJDIJR-UHFFFAOYSA-N 233.271 1.264 0 1 BDAF C=C1C=CN2C=C(c3ccc(N)cc3)NC2=N1 957999512 BXRKFAFRZZEMMJ-UHFFFAOYSA-N 224.267 1.869 0 1 BDAF CN1C=CN(CCN2CCCC2)C1=CN=O 1857605199 SMKRTNVEDGNVCU-UHFFFAOYSA-N 222.292 1.366 0 1 BDAF N=C1NCCN1CCc1ccc(Cl)nc1 1772646166 PIEAMDLDSKJTAA-UHFFFAOYSA-N 224.695 1.117 0 1 BDAF COc1c2c(c(O)c3oc(=O)ccc13)OCO2 14725627 LLZDWECOZLDTQR-UHFFFAOYSA-N 236.179 1.236 0 1 BDAF C[C@@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)O)C2=O)C1(C)C 2372220 WQESTXBGOYWEQR-UTSKPXGSSA-N 232.301 1.124 0 1 BDAF Cc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@]2(C)O 2356323781 NSPXHQZWUDTFPI-QTTZVWFDSA-N 222.240 1.446 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CC[C@@H](N3)[C@H]12 101351478 HPVKYWVVQJQEGX-GBNDHIKLSA-N 231.093 1.234 0 1 BDAF C[C@H]1[C@@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2 101746437 YSNZXINBSIZCTE-KPXOXKRLSA-N 229.283 1.973 0 1 BDAF Cc1nnc([S@@](=O)Cc2ccccn2)o1 26653125 XMMCGJKPAKDSNB-OAHLLOKOSA-N 223.257 1.081 0 1 BDAF CC(C)(C)N1C(=O)C=C(Cl)S1=O 45288368 XPUSAGLDGBTNOA-UHFFFAOYSA-N 207.682 1.371 0 1 BDAF BrC1=NO[C@@H]2C[C@@H]3CNC[C@@H](C3)[C@H]12 194842806 NPBPYBADQAKDGE-XUTVFYLZSA-N 245.120 1.339 0 1 BDAF Cc1cncc(-c2cc3n(n2)CCC(=O)N3)c1 299827259 VSCJWTNZZZNGJT-UHFFFAOYSA-N 228.255 1.596 0 1 BDAF O=C(O)/C=C/C=C\c1nc2cc(CO)ccc2[nH]1 587967487 HZUHOMCQHMOYPG-HSFFGMMNSA-N 244.250 1.709 0 1 BDAF COC(=O)CC[C@H](N)c1nc2cccc(C)c2[nH]1 587258825 DLNLFILANOSVEB-VIFPVBQESA-N 247.298 1.824 0 1 BDAF OCCc1nc2cc(Cl)nc(Cl)c2[nH]1 586894593 NRLOYLJSDXJFHU-UHFFFAOYSA-N 232.070 1.800 0 1 BDAF N[C@@H](N=O)c1cn(-c2cccc(Cl)c2)nn1 958520489 XBMNJFGHVIPZFK-VIFPVBQESA-N 237.650 1.644 0 1 BDAF O=C1O[C@H](CCCO)Cc2cccc(O)c21 1857562906 ANHDSHULYLEXMM-SECBINFHSA-N 222.240 1.246 0 1 BDAF COc1ccccc1C(=N)c1c(C)[nH]n(C)c1=O 169328131 OGABFIWBMZHFDW-UHFFFAOYSA-N 245.282 1.447 0 1 BDAF CC(=O)n1cc2c(O)nc3ccccc3c2n1 1911586770 NLCJSVVWKOBOMM-UHFFFAOYSA-N 227.223 1.950 0 1 BDAF O[C@H](c1ccco1)[C@@H]1CC2CCN1CC2 29486372 QBWCUBLBBWIIFI-JQWIXIFHSA-N 207.273 1.797 0 1 BDAF CCOn1c(C)nc2ccc(OC)cc21 27409683 QAXUPYZYAQCOMW-UHFFFAOYSA-N 206.245 1.802 0 1 BDAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(N)=O)cc3c21 28901829 RQUXUIUSBMHEHX-LURJTMIESA-N 243.266 1.114 0 1 BDAF C[C@]1(C(=O)O)CCN1C(=O)/C=C/c1ccccc1 61908706 FCWVKXNSEQZCJU-HSBSLETESA-N 245.278 1.775 0 3 BDAF CCCc1cnc(CCC(=O)OC)nc1 238753351 PMIDVUIPTBDEFZ-UHFFFAOYSA-N 208.261 1.535 0 1 BDAF CC[C@]1(c2ccccc2)COC[C@H](CN)O1 473148463 GGLACHWGSCCZEZ-QWHCGFSZSA-N 221.300 1.666 0 1 BDAF COc1cc2nc(CC3CC(N)C3)[nH]c2cn1 587255741 VNUXCKTWIPLANU-UHFFFAOYSA-N 232.287 1.246 0 1 BDAF Cc1ncc(-c2ccn3nccc3n2)cn1 1857555157 BHWWFGWJFLJZNG-UHFFFAOYSA-N 211.228 1.495 0 1 BDAF NC(=O)c1cc[n+](Cc2ccccc2Cl)cc1 347495 WISICTTVXJMYCC-UHFFFAOYSA-O 247.705 1.775 0 3 BDAF N[C@H]1CNC(=O)c2c(Cl)sc(Cl)c21 1858293 AYIBMXHBEUJNTN-REOHCLBHSA-N 237.111 1.798 0 1 BDAF O=C(Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1 103257341 IKFIMQWFWYJXBY-OKILXGFUSA-N 244.338 1.297 0 1 BDAF Clc1ccc2c(c1)C[C@H](C1=NCCN1)O2 27651667 ZCJVMSXAYMTGLX-SNVBAGLBSA-N 222.675 1.645 0 1 BDAF CCCN1C[C@@H]2C[C@H](C1)CN(C(C)=O)C2 103243617 YAYAXHRTFYNPLK-TXEJJXNPSA-N 210.321 1.197 0 1 BDAF C=Cc1c(C)nn(-c2ccccc2)c(=O)c1N 28655246 DQCDWBCSBQARJP-UHFFFAOYSA-N 227.267 1.766 0 1 BDAF CCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C[C@H](O)CC)O1 2356716361 KJHMFBXSFYEECB-WYUUTHIRSA-N 244.331 1.894 0 1 BDAF CC(C)CC1=C2NC(=N)N[C@H]2C=CC=N1 45391050 HWNUMHPIOXMCTP-QMMMGPOBSA-N 204.277 1.381 0 1 BDAF C[C@H](CCOC(=O)n1cccc1)N(C)C 40422054 VGYRWYRRTLSEIW-SNVBAGLBSA-N 210.277 1.813 0 1 BDAF in-vitro O=C(O)CSc1nccc(-c2cnccn2)n1 2523497 BLQWOCKDNRBAFH-UHFFFAOYSA-N 248.267 1.110 0 1 BDAF C[C@H](O)Cc1cc2ccccc2c(=O)o1 61968993 QCUMKANKOOLDFO-QMMMGPOBSA-N 204.225 1.716 0 3 BDAF CO[C]1C2=CN(C)C=CC2=CC2=C1OCO2 2356850771 BTSZVIFVVPXISI-UHFFFAOYSA-N 218.232 1.664 0 1 BDAF CC(C)CCCNCCCC[C@H](N)C(=O)O 64746705 VVVHWGMAVAYORR-NSHDSACASA-N 230.352 1.594 0 1 BDAF in-vitro CC1(C)OCC2=C[C@@H]3OCC[C@@H]3[C@H]2CO1 95909890 UXKOWMPKVXZERP-VWYCJHECSA-N 210.273 1.731 0 1 BDAF biogenic,in-vitro N[C@@H]1CCC[C@@H](C[C@H](C(=O)O)c2cnc[nH]2)C1 261113563 IJYXPKYOLPUBTD-BBBLOLIVSA-N 237.303 1.486 0 1 BDAF Nc1ncnc2[nH]c([C@H](N)c3ccsc3)nc12 587026318 KYRDYTCNVATZPW-ZCFIWIBFSA-N 246.299 1.045 0 1 BDAF Cc1cc2[nH]c([C@]3(N)CCOC3)nc2c(C)n1 587248462 QJQWNOMJEKYUMU-LBPRGKRZSA-N 232.287 1.149 0 1 BDAF N=c1cc2[nH]c(/C=C/C=C\C(=O)O)nc2c[nH]1 587969772 WQMFXXGGWSRUKW-TZFCGSKZSA-N 230.227 1.024 0 1 BDAF CC(C)(C)CNc1nccc(=NCCCN)[nH]1 1857539697 PLQWTZPLYTZFCJ-UHFFFAOYSA-N 237.351 1.117 0 1 BDAF CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1 1772610801 XJBUYTYLXGHQSM-UHFFFAOYSA-N 235.262 1.883 0 1 BDAF Nc1nc(Cl)c2ncn(C3CC=CC3)c2n1 14945872 QOQFUVAAAFKRRL-UHFFFAOYSA-N 235.678 1.953 0 1 BDAF COc1ccc(Nc2c(OC)c(=O)c2=O)cc1 166814433 YQXQXCXXKLNTBJ-UHFFFAOYSA-N 233.223 1.043 0 1 BDAF COCc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 100567502 NWKXPGXWHRGJTE-UHFFFAOYSA-N 235.287 1.467 0 3 BDAF Cn1nc(-c2ccc(Cl)cc2)n(C)c1=O 26666824 LYZHFSRFSDDCNY-UHFFFAOYSA-N 223.663 1.439 0 1 BDAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C 86049420 AABSYOQYJYBHOJ-MFCSVHNESA-N 239.315 1.092 0 1 BDAF CCC[C@H](O)[C@@H](O)/C=C\C[C@@H]1OC(=O)C[C@H]1C 238781955 SUNFUEXEDPIITD-OXUQDNMASA-N 242.315 1.406 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(F)cc2[nH]1 587203968 SEVQHPJWBHFAHV-UHFFFAOYSA-N 219.219 1.809 0 1 BDAF Fc1cc(F)c2[nH]c(CC3OCCO3)nc2c1 586909210 UPURIQGAZMSFPE-UHFFFAOYSA-N 240.209 1.757 0 1 BDAF CC(C)[C@@](C)(O)c1nc2ccc(C(N)=O)cc2[nH]1 586885501 BQTNATGVMSZDLR-CYBMUJFWSA-N 247.298 1.525 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc3nc(O)[nH]c3cc2[nH]1 587246747 MSKLSPWVSRJBFZ-WDSKDSINSA-N 243.270 1.350 0 1 BDAF CCCC[C@H](O)C(=O)C/C(=C\C(=O)O)OC 1857577077 OXOKKNKVOKBKJK-FLOXNTQESA-N 230.260 1.112 0 1 BDAF C[C@@H]1Cc2c(nc3c(c2N)CCCC3)NC1=O 1857587317 QXLXEJUZFNFJKC-SSDOTTSWSA-N 231.299 1.673 0 1 BDAF Nc1nc(N)c(N=O)c(OC[C@@H]2CC=CCC2)n1 13487058 NKGXQWJEWPRLRO-SSDOTTSWSA-N 249.274 1.774 0 1 BDAF CNC(=O)Cn1cncc1-c1ccccc1 117621214 CJMYODCHROEHCM-UHFFFAOYSA-N 215.256 1.296 0 1 BDAF Cc1c(O)cc(O)c2c1[C@@](C)([C@@H](C)O)OC2=O 2356323040 GFODWZRYVXDCGU-SREIQFSDSA-N 238.239 1.173 0 1 BDAF Clc1cccc2c1CN(CC1=NCCN1)C2 27708628 SYHGEOZQJPJMFO-UHFFFAOYSA-N 235.718 1.657 0 1 BDAF Cc1nc2ncnn2c2c1C[C@H](C)N2C(C)(C)C 28010675 ZHJONHVUNBOSFL-QMMMGPOBSA-N 245.330 1.982 0 1 BDAF Cc1ccc([C@H]2C[C@@]23NC(=O)N(C)C3=O)cc1 64499278 AJGFJHDLMMUPPN-ZWNOBZJWSA-N 230.267 1.403 0 1 BDAF CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 8635814 JOTGKOIFZYYELK-WCFLWFBJSA-N 236.359 1.633 0 1 BDAF biogenic CN1CCC[C@@]2(CC(Br)=NO2)C1 73196778 BLNCHHXJKCNURH-MRVPVSSYSA-N 233.109 1.580 0 1 BDAF Cc1nccc2[nH]c(C[C@@H]3COCCO3)nc12 586910937 UCSPTCMUQMDBSK-SECBINFHSA-N 233.271 1.224 0 1 BDAF NC(=S)c1ccnc(-n2cccc2)c1 1857579008 NFCQIJSBCJWHRG-UHFFFAOYSA-N 203.270 1.507 0 1 BDAF CC(C)N[C@@H]1CCCc2nc(N(C)C)ncc21 12303303 RUMPRDHRGJFBIY-LLVKDONJSA-N 234.347 1.918 0 1 BDAF Cc1cc(=O)cc(Cc2cc(O)cc(O)c2)o1 103276717 NRHPLXVYFGEACJ-UHFFFAOYSA-N 232.235 1.950 0 1 BDAF c1coc(C2=NC3=C4NON=C4CCC3=N2)c1 104026356 OXPOFRFFRUXCEB-UHFFFAOYSA-N 228.211 1.377 0 3 BDAF CCc1nccnc1[C@@H]1CN2CC[C@@H]1C2 26820754 JDQFUQVGFYGHNP-NXEZZACHSA-N 203.289 1.458 0 1 BDAF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@@]32C)[C@@H]1O 2356538066 QDXTYHGLUXVBDR-SGYGPSCOSA-N 236.311 1.759 0 1 BDAF Cc1nc2ncnn2c2c1C[C@H](C)N2C(C)C 28006932 ZIWDYTAGXMPPRA-QMMMGPOBSA-N 231.303 1.592 0 1 BDAF O=C1CC[C@H]2C[C@@H](O1)[C@H](O)[C@@H](c1ccccc1)O2 2356635202 WGKQZSRLUUFXQK-UZGDPCLZSA-N 248.278 1.583 0 1 BDAF COC(=O)[C@@]1(C)CC(c2ccoc2)=NO1 66074312 REQRRBIUOFZICK-SNVBAGLBSA-N 209.201 1.336 0 1 BDAF C[C@@]12C[C@H](O)[C@H]3[C@@H](CCCC[C@]31C)[C@@H]2O 2356741236 WQIJSJSXRXMCOL-PDWLFKFUSA-N 210.317 1.945 0 1 BDAF COc1ccc(C2=NN(C(N)=S)C[C@@H]2C)cc1 64499094 MDYLCXRXRBUPSO-QMMMGPOBSA-N 249.339 1.595 0 1 BDAF C=CC(=O)N[C@@H]1CCCCN(C(C)C)C1=O 199718935 QMJUUVRUKDEVSA-SNVBAGLBSA-N 224.304 1.078 0 3 BDAF C/C=C/C=C1\C=Cc2c(C(=O)CO)coc(=O)c21 238775252 RRVNQKRQVCLIHH-DSXPNFDZSA-N 244.246 1.801 0 1 BDAF Cc1cc(O)c(C=O)c(O)c1C(=O)OC(C)C 230657893 BECXOCBQWLOZFB-UHFFFAOYSA-N 238.239 1.784 0 1 BDAF Cc1cc(Cc2ccccc2)n(N)c(=O)c1 299833700 IDYQFDSYKYBTRN-UHFFFAOYSA-N 214.268 1.461 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccc(C(=O)O)cc2[nH]1 587124911 PRTFCVQQLVDJFP-ANLVUFKYSA-N 237.234 1.619 0 1 BDAF C/C=C(/C)c1ccc2c(O)nc(O)nc2n1 587561603 SIKOSGYEMNAZDH-UTCJRWHESA-N 217.228 1.859 0 1 BDAF CN1CC[C@H]2c3ccc(O)cc3OC[C@]21C 1857606328 SEPSSYLGBRIKNC-WCQYABFASA-N 219.284 1.962 0 1 BDAF O=C1NC(=O)[C@@]2(CCC[C@H]3CCCC[C@H]32)N1 5202728 AZRUBTVRWBQDIJ-LNLATYFQSA-N 222.288 1.555 0 1 BDAF CC1(C)CC[C@]2(CCN=C3[C@@H](O)CCN32)C1 2356483167 YZEUZOSHNOPWTH-GWCFXTLKSA-N 222.332 1.804 0 1 BDAF CN1CN=C(NCc2ccccc2)c2[nH]cnc21 27328440 WJZVICKMRDRYPS-UHFFFAOYSA-N 241.298 1.353 0 1 BDAF CO[C@H]1c2cccc(O)c2C(=O)O[C@H]1C 2356721027 QPZRBNZLAHWNFI-QUBYGPBYSA-N 208.213 1.639 0 1 BDAF OC1=CC=C[C@@H]2[C@H]1N(O)c1cccc(O)c1N2O 2356821997 FQWBJLGJGUBMJN-RDDDGLTNSA-N 248.238 1.546 0 1 BDAF NC(=O)c1cccc2[nH]c([C@@H]3CCCCN3)nc12 40972430 QRGBDUGNPYKQHW-JTQLQIEISA-N 244.298 1.476 0 1 BDAF N=c1cc2nc(-c3cncc(N)c3)[nH]c2c[nH]1 587254948 ZQDQDPLDUHPWJL-UHFFFAOYSA-N 226.243 1.015 0 1 BDAF NC(=O)NCCC[C@H](N)c1nc2ccccc2[nH]1 587259909 OXFRBSPDZMFOQD-QMMMGPOBSA-N 247.302 1.011 0 1 BDAF N[C@@]1(c2nc3ccc(Cl)nc3[nH]2)CCOC1 587246886 JKKVJEFWMUXVEE-JTQLQIEISA-N 238.678 1.186 0 1 BDAF CN1C=CN(CCOCCF)C1=CN=O 1857535351 YJSWHKKHTWNXDP-UHFFFAOYSA-N 215.228 1.256 0 1 BDAF O=C(O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2)c1ccccc1 13375086 FJFIIRZFFWWHIL-RVMXOQNASA-N 247.294 1.097 0 1 BDAF O=c1ccn2c(c1)[C@H]1C[C@@H](C2)[C@@H]2CCCCN2C1 14610706 SJRGHHOFXSLZOB-OBJOEFQTSA-N 244.338 1.820 0 1 BDAF Cn1cc[n+](COCc2ccccc2)c1CN=O 169712988 NSOFOIUJMWEPRA-UHFFFAOYSA-N 246.290 1.753 0 1 BDAF CN1Cc2ccc3cccnc3c2NS1(=O)=O 205629786 DTVZZWMNVNNWBI-UHFFFAOYSA-N 249.295 1.337 0 1 BDAF CCCCO[C@@H]1CC(=O)C[C@H]2OCC[C@]12O 2356417642 HQFGKIYBHHIMCL-UTUOFQBUSA-N 228.288 1.055 0 1 BDAF CO[C@@H]1CCC[C@H]([C@H](N)C(=O)N2CCCC2)C1 27980507 DRISAAKHTOXJHO-TUAOUCFPSA-N 240.347 1.141 0 1 BDAF c1cnc2c(N3C[C@@H]4C[C@H]3CN4)csc2c1 28708971 RWPWDGJFOXXHLE-IUCAKERBSA-N 231.324 1.847 0 1 BDAF Nc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)cnc1Cl 29552281 QUOARABQCFZLNV-WEDXCCLWSA-N 223.707 1.925 0 1 BDAF C[C@@H]1CC(N2CCCC2)=C(N2CCCC2)C1=O 116832230 SQSLZARCXRKCIB-LLVKDONJSA-N 234.343 1.999 0 1 BDAF in-vitro c1ccc(C2=NO[C@@]3(C2)CN2CC[C@H]3C2)cc1 195480864 YPNBNFCVVDMASK-JSGCOSHPSA-N 228.295 1.885 0 1 BDAF Cc1n[nH]cc1-c1ccc2c(O)nc(O)nc2n1 587555489 OTWGDOCFEFIJKC-UHFFFAOYSA-N 243.226 1.135 0 1 BDAF CC(=O)c1ccc2nc(COCCN)[nH]c2c1 587246937 ZJHYBXKBFQYDDO-UHFFFAOYSA-N 233.271 1.241 0 1 BDAF O=C(CCO)n1nc2cc1Oc1ccc(F)cc1-2 587873619 JXGZOXLQNVAYRT-UHFFFAOYSA-N 248.213 1.818 0 1 BDAF Nc1cc2nc(/C=C/C=C\C(=O)O)[nH]c2cc1N 587968310 MPTLPDLYWCZCKK-TZFCGSKZSA-N 244.254 1.381 0 1 BDAF CN(C)c1ccccc1-c1nn2cnnc2s1 1857564854 HBSOMZABSBMDMU-UHFFFAOYSA-N 245.311 1.919 0 1 BDAF CCc1nsc([C@@H]2CN3CC[C@@H]2C3)n1 13885777 DBCPVPWTBWULAO-HTQZYQBOSA-N 209.318 1.520 0 1 BDAF CC(C)(C)Nc1nc(C(N)=O)nc2ccccc12 14945710 XZXANXSJSQOCEI-UHFFFAOYSA-N 244.298 1.939 0 1 BDAF CNc1nccn2c(Cc3ccccc3)nnc12 13338 ZVIREXOCYDCJJZ-UHFFFAOYSA-N 239.282 1.757 0 1 BDAF O=C(O)[C@H]1[C@@H]2C=C[C@H](CCC2)[C@H]1C(=O)O 101283493 QBJJTDMZVRHAPP-XSPKLOCKSA-N 210.229 1.374 0 1 BDAF Cc1cccc2c1CCN(CC1=NCCN1)C2 27657291 NHPKIIPCIQVDLB-UHFFFAOYSA-N 229.327 1.355 0 1 BDAF COc1ccc(-n2cnc3c(N)ncnc32)cc1 26182228 YMODPHYHXIOBEG-UHFFFAOYSA-N 241.254 1.406 0 1 BDAF O=C1C[C@H](O)C[C@H](C=Cc2ccccc2)O1 2356489127 LATSAVAHDMSYNE-NEPJUHHUSA-N 218.252 1.766 0 1 BDAF COc1cc(=O)oc(C)c1C=C[C@@H](C)O 2356720987 PQGNXUDEWINQQV-SSDOTTSWSA-N 210.229 1.351 0 1 BDAF Cn1cc(-c2cnc3cc[nH]c(=N)c3c2)cn1 473106909 ZEGKPADZQLOCTB-UHFFFAOYSA-N 225.255 1.443 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cccc(O)c2[nH]1 587125664 TYSQDLLQDZTOGE-XNCJUZBTSA-N 209.224 1.626 0 1 BDAF O=C1CC=CC=C[C@@]12NCCc1ccc(O)cc12 963339751 BLIWJWJVUZFNKJ-HNNXBMFYSA-N 241.290 1.818 0 1 BDAF CC(C)Oc1cncc([C@H]2CN3CC[C@H]2C3)n1 13448280 LIUQBUHYUYSEQF-QWRGUYRKSA-N 233.315 1.683 0 1 BDAF O=C1CCC(=O)N1C[C@@H]1C[C@@H]2CC[C@@H]1C2 169301266 ZLGRONYEMIIBEG-BBBLOLIVSA-N 207.273 1.572 0 1 BDAF CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@H]1CN 1846960 IOQJXUCZTQSCNO-GXTWGEPZSA-N 233.311 1.855 0 1 BDAF O=C(O)Cc1nnc(-c2ccc3c(c2)OCO3)o1 6823773 XVYGGQSIWDFKMO-UHFFFAOYSA-N 248.194 1.092 0 1 BDAF CC(C)(C)N1C[C@@]23CC[C@H](C[C@@H]2C1=O)O3 102784209 WLPACXWTHIHSEK-LNLATYFQSA-N 209.289 1.565 0 1 BDAF CCCN1C(=O)N2CCCCN=C2c2[nH]cnc21 26943401 CWYRSPHCTWUPMZ-UHFFFAOYSA-N 247.302 1.602 0 1 BDAF Oc1cc(O)c2c(c1)C[C@H]1NCCC[C@@H]1C2 29565515 DNVLPKQKAWFYMY-PRHODGIISA-N 219.284 1.565 0 1 BDAF Oc1ccc(CNc2ncnc3c2NCN3)cc1 59066731 PYCVMXJTRFADRI-UHFFFAOYSA-N 243.270 1.589 0 1 BDAF in-vitro CS/C(=C\[N+](=O)[O-])N(C)C[C@@H]1CCOC1 34515500 QWJHVMSXHMGPSO-HWPCKVLBSA-N 232.305 1.393 0 1 BDAF O=c1nc(-c2cnc[nH]2)[nH]c2ccccc12 211439225 RZXSMFRFXVWGAA-UHFFFAOYSA-N 212.212 1.313 0 1 BDAF C[C@@H](CCOC(=O)N1CC[C@@H]1C)N(C)C 40860020 DFWFSPIOWBIFQT-UWVGGRQHSA-N 214.309 1.557 0 1 BDAF in-vitro CNc1ccccc1-c1nc(C(N)=O)cs1 299839162 RVPMTHRVFPKEQL-UHFFFAOYSA-N 233.296 1.951 0 1 BDAF Cc1cc2[nH]c([C@H](N)[C@@H](C)F)nc2c(C)n1 587126789 YUFPBUYKPIVCNQ-HZGVNTEJSA-N 222.267 1.933 0 1 BDAF CC1(C)OC(=O)NC[C@@H]1[C@H]1CC[C@@H](CN)CC1 957719798 IKZSVKONAURWOI-OUAUKWLOSA-N 240.347 1.886 0 1 BDAF O=C(O)/C=C(/Cc1ccc(O)cc1)C(=O)O 14443983 MJCJTSKXDTXRHF-VURMDHGXSA-N 222.196 1.030 0 1 BDAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cccnc1 3808723 IXABUIOUBGMQFJ-VULZFCBJSA-N 245.282 1.300 0 1 BDAF CC1(C)[C@H]2CC=C(CN(CCO)CCO)[C@@H]1C2 217766 IPXIFWACYDQDBN-STQMWFEESA-N 239.359 1.265 0 1 BDAF O=c1cc(Nc2cc(F)cc(F)c2)[nH]c(=O)[nH]1 3590284 OONHRUPRMSSJQQ-UHFFFAOYSA-N 239.181 1.085 0 1 BDAF CSCC[C@@H](N)C(=O)CCCCCC(=O)O 103178421 FSKCUIJUBJTADK-SECBINFHSA-N 247.360 1.671 0 1 BDAF 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1.116 0 1 BDAF COc1ccc([C@H]2C=C(C(=O)O)NO2)cc1 958574782 FEBGNNRSYMITHX-SNVBAGLBSA-N 221.212 1.240 0 1 BDAF Cc1cc([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(F)cc1F 17254464 VZSIWTWOIQVYAZ-GRYCIOLGSA-N 244.237 1.456 0 1 BDAF O=C(c1cccc2ccccc12)[PH](O)(O)O 169685567 OCLMJONKCRLACE-UHFFFAOYSA-N 238.179 1.452 0 1 BDAF COc1ccc2c(c1)C[C@H](CN(C)C)C2=O 168720395 AIGPTOVAWSXKTH-SNVBAGLBSA-N 219.284 1.612 0 1 BDAF O=C1NCCc2c(O)[nH]c3cccc1c23 27555174 PNSAGUZOWVWTHK-UHFFFAOYSA-N 202.213 1.159 0 1 BDAF CC(=O)N1C[C@@H]2[C@H](c3ccccc3)[C@H](C1)N2C 100085266 UWEXLPHGXAPUJH-WDNDVIMCSA-N 230.311 1.315 0 1 BDAF CC(C)CN(N)C[C@H](O)c1ccccc1 64474955 ODXFGRZMHSHETM-LBPRGKRZSA-N 208.305 1.552 0 1 BDAF C[C@@H]1CCc2nc3c(c(=O)n21)CCCC3 29327510 ICMPTKYJQLSSTN-MRVPVSSYSA-N 204.273 1.629 0 1 BDAF CC=C1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1OC 2356508586 JAYIAMKATBCOIA-VXGBXAGGSA-N 240.255 1.151 0 1 BDAF C[C@H](O)CC=Cc1cccc(O)c1CO 2356718812 HCGXNPIBSQYRLJ-VIFPVBQESA-N 208.257 1.669 0 1 BDAF C1[C@@H]2[C@H]3[C@@H]4[C@H]([C@H]12)C12CNCC31[C@@H]1[C@H]3C[C@H]3[C@@H]2[C@H]41 254103428 QOLZMXFTTULWPW-JDYLHEBFSA-N 225.335 1.600 0 1 BDAF CCOC(=O)/C(O)=C1\C=N[C@H]2C=CC=C[C@H]12 617958194 GZAXROWIPAEZLA-DJDSDHNTSA-N 219.240 1.557 0 1 BDAF CCOC(=O)/C(O)=C1\C=N[C@@H]2C=CC=C[C@@H]12 617958195 GZAXROWIPAEZLA-FUTXGHQRSA-N 219.240 1.557 0 1 BDAF N=C(N)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1 587246444 KJZUDSKHXYQVDE-YUMQZZPRSA-N 229.287 1.052 0 1 BDAF CCOCC[C@H]1CN(c2ccccc2)NC1=O 13821598 QWUIZGUWAIHJHS-NSHDSACASA-N 234.299 1.581 0 1 BDAF CC1=CC(O)(O)CC(C)(C)[C@H]1CCC(C)(O)O 2356374630 APOIUMVPTCBLQD-JTQLQIEISA-N 244.331 1.141 0 1 BDAF O[C@@H]1C(Cl)=C(Cl)C(Cl)=C[C@H]1O 59067145 GPDKUIYQHXBVLA-CVYQJGLWSA-N 215.463 1.534 0 1 BDAF in-vitro COc1ccc(N2CCn3cnnc32)cc1 101680634 YSUCRYRRAKYSNX-UHFFFAOYSA-N 216.244 1.438 0 1 BDAF O=C(O)C[C@H](O)CC(=O)CCc1ccccc1 26157359 AOBNEADIHQEJLV-GFCCVEGCSA-N 236.267 1.414 0 1 BDAF in-vitro CCCCCCN1[C@H](C(=O)O)C[C@@H]1C(=O)O 29326567 HZAZZMJJFWJBDT-DTORHVGOSA-N 229.276 1.179 0 1 BDAF C[Si](C)(C)/C=C/CN1C(=O)CC[C@H]1O 195422911 ULGDTJRCGZRSRZ-VGANXODHSA-N 213.353 1.361 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587124303 MUXWGLKIUKNGQC-IGJIYHIXSA-N 249.249 1.503 0 1 BDAF NC(=O)c1c(-c2cccc(N)c2)nsc1N 145695818 HFTYFHFQNRQHGR-UHFFFAOYSA-N 234.284 1.073 0 1 BDAF CC[C@H](O)[C@@H](O)c1cc2ccccc2c(=O)o1 13380364 CRXSSRPVDGICML-CMPLNLGQSA-N 234.251 1.597 0 1 BDAF endogenous,in-man CN1C[C@H](C2=NCCN2)Oc2ccc(F)cc21 13518771 JMXUOJSCQIKAFV-LLVKDONJSA-N 235.262 1.025 0 1 BDAF O=C1OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@H]12 14413708 MUJSDHOMVUBTSP-HOTUBEGUSA-N 248.234 1.276 0 1 BDAF Cc1c(O)cc(O)c2c1[C@@H](O)CCC2=O 2356325910 RFFWNZMMTZJMIX-LURJTMIESA-N 208.213 1.416 0 1 BDAF C[n+]1cccc2c1CC[C@H]1[C@@H](O)CCC[C@H]21 26260976 BUNWWTMFKMOFPX-QKCSRTOESA-N 218.320 1.702 0 1 BDAF CC(C)CC(NC(=O)[C@H](N)CC(C)C)=C(O)O 69487333 HPRJUQBULWKPKP-SECBINFHSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC[C@@H](C(N)=O)N1C[C@H](CC(C)(F)F)CC1=O 114096399 CLQMDQNDMBXQCU-YUMQZZPRSA-N 248.273 1.144 0 1 BDAF CC(C)C[C@H](N)C(=O)NC(=C(O)O)C(C)C 69487392 NITGHXGGZHSYQA-QMMMGPOBSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CCn1c(=O)c2ncn(C)c2c2ccccc21 27327363 ZDVFFNCNJLSIDP-UHFFFAOYSA-N 227.267 1.908 0 1 BDAF O=C1[C@@H](c2ccccc2)N2CCCCN1C2=O 45393832 QNULDXGNJUBSID-LLVKDONJSA-N 230.267 1.786 0 1 BDAF C[C@@H](CCOC(=O)n1cccc1)N(C)C 40422052 VGYRWYRRTLSEIW-JTQLQIEISA-N 210.277 1.813 0 1 BDAF in-vitro O=C(O)COCc1nc2cc3cn[nH]c3cc2[nH]1 587563772 IZLJPXDXSVNABJ-UHFFFAOYSA-N 246.226 1.040 0 1 BDAF C[C@]1([C@@H]2CC[C@H](N)C2)NCCc2ccc(O)cc21 963329602 PIPBLVKURICBIT-TYNCELHUSA-N 246.354 1.881 0 1 BDAF CN=c1[nH]cc2c(=O)n(C3CCCC3)cc-2[nH]1 1857595210 OCDWLUGRXKPDSR-UHFFFAOYSA-N 232.287 1.255 0 1 BDAF CCCC[C@H]1OC(=O)C2=C1C[C@@H](O)C=C2 2356347628 KJURTCMSBATNFW-GZMMTYOYSA-N 208.257 1.719 0 1 BDAF COc1cccc2nc(N3CCNCC3)cnc12 25968048 MWGKSPVQRPREIR-UHFFFAOYSA-N 244.298 1.048 0 1 BDAF NC(=O)Nc1ccc(OCCn2ccnc2)cc1 29216856 OXHACLMEJBRYLE-UHFFFAOYSA-N 246.270 1.453 0 1 BDAF O=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCO3 26145649 LJQHROIYHMPJHS-QMMMGPOBSA-N 244.250 1.736 0 1 BDAF NC(=O)[C@](O)(CC(F)(F)F)c1ccccc1 26504112 FZPZLJQPHYSRPK-VIFPVBQESA-N 233.189 1.312 0 1 BDAF Cc1cc(O)cc2c1C(=O)[C@@H](O)[C@@H](C)O2 2356723391 HDDQEGDZAOVCOV-LDWIPMOCSA-N 208.213 1.025 0 1 BDAF Cc1cccn2c(CSCCO)cnc12 26726115 KVKIFFNEGQGKFT-UHFFFAOYSA-N 222.313 1.868 0 1 BDAF CO[C@@H]1C[C@@H](O)[C@H](C)c2c1c(C=O)cn2C 2356798953 TUIXQUPRFTWIPR-FXBDTBDDSA-N 223.272 1.393 0 1 BDAF CCNc1nc(N2CCSCC2)ncc1C 82201717 YCMDBULZKMCVHV-UHFFFAOYSA-N 238.360 1.770 0 1 BDAF C/C=C/[C@@H]1O[C@H](/C=C/C)[C@@H]2OC(=O)[C@H](O)C=C12 261500916 DXYMGZNZFBKDCX-BSPBJOKRSA-N 236.267 1.119 0 1 BDAF in-vitro O=C1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccccc1 618011891 LRHBQKQWQJYTHM-IQJOONFLSA-N 248.307 1.299 0 1 BDAF CCOc1nc(N)ccc1/C=C/C(=O)O 299860651 GXSNGHDNIUPKLA-GQCTYLIASA-N 208.217 1.160 0 1 BDAF COc1ccc(O)cc1OC[C@@H]1CCCN1 473089355 LBQDCGVBPORCCF-VIFPVBQESA-N 223.272 1.532 0 1 BDAF CC[C@H](O)c1nc2cccc(C(=O)OC)c2[nH]1 586901370 TWUQVPMNYNEESA-VIFPVBQESA-N 234.255 1.793 0 1 BDAF c1cncc(CN2CCN=C2c2cccnc2)c1 103198220 HIKZOIMYXUQBPD-UHFFFAOYSA-N 238.294 1.739 0 1 BDAF CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4 27991393 BGDWLXHOUQZPOK-UKRRQHHQSA-N 245.322 1.939 0 1 BDAF COc1ccc2c(c1O)C[C@@H]1CNC[C@H]2C1 28470221 ZIFKLIOWIKMCIM-RKDXNWHRSA-N 219.284 1.650 0 1 BDAF C/C(=C/c1ccc(OCC(=O)O)cc1)[N+](=O)[O-] 26497539 KXNHOOQIQBHRDE-VURMDHGXSA-N 237.211 1.788 0 1 BDAF C/C=C(\NC(=O)C[C@H](C)CCOC)C(=O)O 26027692 JCAUQKQYXWAWQZ-HMXLAXJASA-N 229.276 1.154 0 1 BDAF COc1cccc2[nH]c(=O)c3c(c12)NCCC3 118735165 UWPMJIPMSAQFME-UHFFFAOYSA-N 230.267 1.895 0 1 BDAF Cc1cc(N(C)C)nc(-c2ccncc2)n1 27979694 RDXHTBCNEQHVJG-UHFFFAOYSA-N 214.272 1.913 0 1 BDAF CCN(CC1=NCCN1)c1ccc(C)cc1 29466393 WXBXVWMCJVOVEK-UHFFFAOYSA-N 217.316 1.823 0 1 BDAF Cn1cc(/C=C/C(=O)O)cc1Cn1ccnc1 27995322 KOOJVDWYQMTKLB-NSCUHMNNSA-N 231.255 1.368 0 1 BDAF Cc1cc2c(cc1O)C[C@H](O)C(C)(C)O2 2356615186 XTOWVQLHFKLDOP-NSHDSACASA-N 208.257 1.775 0 1 BDAF CC[C@H](O)[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)O1 2356684867 WWQVFBOISMXNEW-XGEHTFHBSA-N 202.250 1.026 0 1 BDAF CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 35327994 UCVNDHGGPNSSQH-GWCFXTLKSA-N 219.284 1.921 0 1 BDAF CS/C(=C\[N+](=O)[O-])N(C)C[C@H]1CCOC1 34515501 QWJHVMSXHMGPSO-WSQKDGNHSA-N 232.305 1.393 0 1 BDAF C[C@H](CC(=O)O)C[C@]1(O)C[C@H]2CC[C@H]1CN2C 139369577 YWVYEZNFPRWGMM-XZUYRWCXSA-N 241.331 1.333 0 1 BDAF endogenous,in-man CNC1CN(C(=O)c2cc3cccc(F)c3[nH]2)C1 84668834 LSGVAKKNJFZGQD-UHFFFAOYSA-N 247.273 1.351 0 1 BDAF N=C(N)N1C[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C1 261130136 KZRQYRWHUJFGOO-PQTSNVLCSA-N 219.332 1.494 0 1 BDAF Fc1cccc2ccn(CC3=NCCN3)c12 653842777 PAUQXFBWHLNILH-UHFFFAOYSA-N 217.247 1.782 0 1 BDAF CCCC/C=C/c1nc2c[nH]c(=N)[nH]c-2n1 587966258 UBVAPMMBKFPWAX-AATRIKPKSA-N 217.276 1.920 0 1 BDAF COc1cc2nc([C@H]3CCOC3)[nH]c2cn1 586910776 BBVCXZUNNJTMRF-ZETCQYMHSA-N 219.244 1.470 0 1 BDAF C[C@H](Cc1nc2ccc(C(N)=O)cc2[nH]1)N(C)C 587190922 JPEXOKGEGXJIGF-MRVPVSSYSA-N 246.314 1.154 0 1 BDAF Cc1ccccc1C(=O)N1C(=O)C[C@@H]1CC(=O)O 1857587382 QQGUOHQFMOOCJJ-SECBINFHSA-N 247.250 1.211 0 1 BDAF N[C@@]12CC[C@H](CO)C[C@@H]1Cc1ccccc12 13825998 KAXOWBMDDVCDCG-SUHUHFCYSA-N 217.312 1.805 0 1 BDAF CN(C)[C@@]1(C)C(=O)CCc2ccccc21 28769850 PFKHZAFZGZCHEW-CYBMUJFWSA-N 203.285 1.979 0 1 BDAF O=c1c2c(nc3n1CCCC3)CCCCC2 29329570 PWJYNQKMHJCIQH-UHFFFAOYSA-N 218.300 1.849 0 1 BDAF O=C(O)c1ccc2nc3c(c(=O)n2c1)CCCC3 39234430 NVAXNBLCTQVFHS-UHFFFAOYSA-N 244.250 1.272 0 1 BDAF C1=C(c2cnccn2)[C@H]2CC[C@H](CC1)N2 100757167 OUIUWJZTMGVMCX-GXSJLCMTSA-N 201.273 1.774 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@H](O)[C@@H](N)CCC2 26641619 FCXNVTCOBOKFRU-STQMWFEESA-N 234.299 1.342 0 1 BDAF O=C1CC[C@H]2C[C@@H](O1)[C@@H](O)[C@H](c1ccccc1)O2 2356635201 WGKQZSRLUUFXQK-UNJBNNCHSA-N 248.278 1.583 0 1 BDAF COC(=O)C(=O)c1c(O)c(O)nc2ccccc12 27558427 DWNFXDINAQZINZ-UHFFFAOYSA-N 247.206 1.002 0 1 BDAF COc1c(C)c(/C=C/C(=O)O)oc(=O)c1C 213375334 FHQHSPYLIZRPEF-SNAWJCMRSA-N 224.212 1.363 0 1 BDAF O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12 96908044 SEPQVNVDUYDVKG-SNVBAGLBSA-N 236.702 1.310 0 1 BDAF COc1nccc2[nH]c(/C=C/C=C/C(=O)O)nc12 587970171 ZFELLSMWPHNRGE-ZUVMSYQZSA-N 245.238 1.621 0 1 BDAF C[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587562269 UMPYPKYSKVIEJZ-SCSAIBSYSA-N 203.201 1.096 0 1 BDAF Cc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(F)c1 587146247 FTBPNERSCJTHBM-UHFFFAOYSA-N 243.245 1.832 0 1 BDAF C[C@]1([C@@H]2CC[C@@H](N)C2)NCCc2ccc(O)cc21 963329600 PIPBLVKURICBIT-LALPHHSUSA-N 246.354 1.881 0 1 BDAF CCOC(=O)CCn1nnnc1-c1ccccc1 34426770 CZLFETNYBZNBIY-UHFFFAOYSA-N 246.270 1.293 0 1 BDAF Oc1c2c(nc3nc(-c4ccco4)nn13)CCC2 5997458 KTNGKTIJXWSUBD-UHFFFAOYSA-N 242.238 1.579 0 1 BDAF COC(=O)[C@H]1[C@H](C)C=CC[C@H]1C(=O)OC 17022509 UDBQYTMLNSEJBB-HLTSFMKQSA-N 212.245 1.161 0 1 BDAF COC1=CC2=CC=N[C@@H]3C=CNC(=C1OC)[C@H]23 2356398821 DLRZUOXGCSITOV-MWLCHTKSSA-N 230.267 1.501 0 1 BDAF C[n+]1cccc2c1CC[C@@H]1[C@H](O)CCC[C@@H]21 58584464 BUNWWTMFKMOFPX-VHRBIJSZSA-N 218.320 1.702 0 1 BDAF CC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 101431318 RGYJBOARWGVZCG-RCOVLWMOSA-N 244.216 1.392 0 1 BDAF CC[C@@H]1Cc2oc(=O)cc(OC)c2CO1 2356479837 GBPMVIAHTDJTEZ-SSDOTTSWSA-N 210.229 1.500 0 1 BDAF CCc1c(O)cc([C@H](C)[C@H](C)O)oc1=O 2356792642 JZKQRLWNCLOAGQ-RQJHMYQMSA-N 212.245 1.392 0 1 BDAF COc1ccc(C[C@@H]2NC(=O)C(=O)C2(C)C)cc1 2356855529 REHDLMKLMYMJKR-NSHDSACASA-N 247.294 1.331 0 1 BDAF COc1ncccc1-c1ccc2nncn2c1 61908879 WRFQLAYTNVLOJM-UHFFFAOYSA-N 226.239 1.800 0 3 BDAF C/C=C\C=C/C(=O)N1C[C@H](C)N(C)C[C@H]1C 238785426 DVCNHRTYSUTLOS-ZFYOEIEYSA-N 222.332 1.670 0 1 BDAF C=CC(=O)N1C(=O)CC[C@]12CCCCC2=O 653774635 ZQPUHKZISYYISO-LBPRGKRZSA-N 221.256 1.203 0 1 BDAF Cc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252816 NUCZMCMNVUQDOO-UHFFFAOYSA-N 225.255 1.911 0 1 BDAF Cc1cc(C)n(-c2ccc([C@@H](N)N=O)cn2)n1 957993450 MVKHLFUZWMCPOT-NSHDSACASA-N 231.259 1.608 0 1 BDAF C[C@@H]1CC[C@H]2[C@@H](C1)OS(=O)(=O)NC2(C)C 12472333 YCZXKDODVBRXBV-HRDYMLBCSA-N 233.333 1.434 0 3 BDAF CCC[C@H](N)[PH](O)(O)C(=N)CC(C)C 169719875 SCWNFAOOSFDWHO-MRVPVSSYSA-N 222.269 1.659 0 1 BDAF C[C@H](C=C1CN2CCC[C@@H]2[C@](C)(O)C1)CO 2356322664 WVIOCVKUTMTYBR-RAIGVLPGSA-N 225.332 1.160 0 1 BDAF O=C1NCC2=C1CC[C@@H]1c3ccccc3CCN21 6576111 QKZUKVPKPXYYLF-CYBMUJFWSA-N 240.306 1.764 0 1 BDAF CCCCC[C@@H](O)C/C(=C/C(=O)O)OC 59589120 LUKBVAKONHBHSB-URLRMUCDSA-N 216.277 1.933 0 1 BDAF biogenic,in-vitro Cc1nc2ncnn2c2c1CCN2C(C)C 28006760 MSOLKUSOZDLQJK-UHFFFAOYSA-N 217.276 1.204 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2 2356505755 OSLIAKPCKSPDOS-SQNXGDPESA-N 224.300 1.698 0 1 BDAF CN1C(=O)C=C(c2cccc(Cl)c2)C1=O 34078707 COEGKDWPTUBURI-UHFFFAOYSA-N 221.643 1.722 0 1 BDAF CC(C)N1C(=O)CS[C@H]1C1=CCCN(C)C1 45286097 LZFMBQWMZANYOC-LBPRGKRZSA-N 240.372 1.558 0 1 BDAF Cc1cc(=O)n(C(=O)/C=C/c2ccoc2)o1 98085330 LGXSHPBVXMMQQX-NSCUHMNNSA-N 219.196 1.696 0 1 BDAF O=c1[nH]cc(-c2ccc(F)cc2)cc1O 96940249 QERVZZFDZPKURK-UHFFFAOYSA-N 205.188 1.887 0 1 BDAF CCCC/C=C\c1nc2c(O)nc(=N)[nH]c2[nH]1 587964927 FFJBPUWTSQWJJK-WAYWQWQTSA-N 233.275 1.674 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cc3cn[nH]c3cc2[nH]1 587126740 XWLQHBYRAFHFIR-GPXNAGAYSA-N 233.250 1.797 0 1 BDAF CC(=O)O[C@H](C)c1ccc2c(O)nc(O)nc2n1 587555109 NKQSPPUICDWUDG-RXMQYKEDSA-N 249.226 1.060 0 1 BDAF C[C@@H]1O[C@H]1c1nc2ccc(CO)cc2[nH]1 586917859 WSDMKPLMHAHCFT-QUBYGPBYSA-N 204.229 1.515 0 1 BDAF C[C@H](N)[PH](O)(O)C(=N)Cc1ccccc1 169719856 GEIUUPFJTGQHAF-MRVPVSSYSA-N 228.232 1.076 0 1 BDAF CN1CCC[C@@H](OCc2cccnc2)C1 1206316956 ICELNYAJAJVNKF-GFCCVEGCSA-N 206.289 1.692 0 1 BDAF CN(C)CCCOc1ccc2nc(N)[nH]c2c1 28637620 GDLURJIDOYDUNR-UHFFFAOYSA-N 234.303 1.476 0 1 BDAF O=C1C=CC(=O)N1CCCCc1ccccc1 29063704 YLWOUYKFQKAWMC-UHFFFAOYSA-N 229.279 1.934 0 1 BDAF CNC(=O)c1cn(Cc2ccccc2)cn1 29225452 HFLIOXOCRQFXNJ-UHFFFAOYSA-N 215.256 1.291 0 1 BDAF CC[C@H](C)C=CC=CC[C@@]1(O)C=CC(=O)N1 2356643829 HVVADVLOAKGEQK-WCQYABFASA-N 221.300 1.910 0 1 BDAF CCOc1cccc2c1C[C@@H]1CNCCN1C2=O 35963097 HIRAHSKWRNEADM-SNVBAGLBSA-N 246.310 1.055 0 1 BDAF Cc1nc(N)c2nn(-c3ccccc3)nc2n1 219194964 DWPZGORPGUVEOG-UHFFFAOYSA-N 226.243 1.101 0 1 BDAF CN1C[C@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2 73281038 JUULCRSXGVEZAD-AEGPPILISA-N 247.338 1.879 0 1 BDAF CC(=O)OC[C@@H](C)n1[nH]c2ccccc2c1=O 199393516 NSDBHFOVEAXHJV-MRVPVSSYSA-N 234.255 1.454 0 3 BDAF O=c1c2c(on1Cc1ccccc1)CCCNC2 95588748 HELJFKWOTDEVFS-UHFFFAOYSA-N 244.294 1.525 0 1 BDAF Cc1cncc2nc([C@H](N)C3CC3)[nH]c12 587255730 PEFDGCCSPDEIPX-SECBINFHSA-N 202.261 1.676 0 1 BDAF C=C1Nc2ccccc2C(=O)N1[C@H](C)C(=O)O 957725131 BLSRTYRYCBPWQZ-SSDOTTSWSA-N 232.239 1.499 0 1 BDAF CCCO[C@@H]1OC(=O)C(Cl)=C1Cl 223414059 WQFPXQMHIQFDJL-SSDOTTSWSA-N 211.044 1.985 0 1 BDAF Cn1nc(-c2cccnc2)c2ccccc2c1=O 13600538 MAMNFAITVADRRK-UHFFFAOYSA-N 237.262 1.996 0 1 BDAF O=C1CCC(c2ccc3c(c2)CCCN3)=NN1 29545650 KFSKPODNVHMGIW-UHFFFAOYSA-N 229.283 1.659 0 1 BDAF CCCCNC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 102584684 KHDUOMPZLGJNQN-DBIOUOCHSA-N 237.299 1.426 0 1 BDAF Cc1cc(Cl)cc2c1O[C@H](C1=NCCN1)C2 27647802 NMPVQLBELROUGR-JTQLQIEISA-N 236.702 1.954 0 1 BDAF CN(C)CCOc1ccc(CCN(C)C)cc1 28570106 CQMUDRMZUPYHQT-UHFFFAOYSA-N 236.359 1.731 0 1 BDAF O=c1ccoc([C@H](O)c2ccccc2)c1 2356806462 AGQPDGILRGFTPU-GFCCVEGCSA-N 202.209 1.722 0 1 BDAF C[C@@H]1CC(=O)CC(C)(C)[C@H]1CCC(=O)CO 70455059 ICNXSEHALJKFAA-SKDRFNHKSA-N 226.316 1.969 0 1 BDAF biogenic,in-vitro c1ccc(C2=N[C@@]3(CN2)CN2CCC3CC2)cc1 73141632 PFFDUVATZBBEFV-HNNXBMFYSA-N 241.338 1.501 0 1 BDAF O=C(Oc1cc(Cl)c[nH]c1=O)c1ccco1 40956724 TWQNUZSHGDWXHL-UHFFFAOYSA-N 239.614 1.841 0 1 BDAF CCC[C@@H](C)C(=O)N[C@H]1CCCCN(C)C1=O 199262585 LWCLMRGRXWWADV-MNOVXSKESA-N 240.347 1.550 0 3 BDAF COc1cc2nc(CC3OCCO3)[nH]c2cc1C 586907353 FZRWEFXRKXTSAI-UHFFFAOYSA-N 248.282 1.795 0 1 BDAF Cc1c2c(c(C[C@@H](C)N)c3c1CCO3)OCC2 13444169 PSEDSSOSMWPGTN-MRVPVSSYSA-N 233.311 1.755 0 1 BDAF CCCCC[C@H]1CC(=O)N([C@H](CC)C(N)=O)C1 13559050 WGBKFDDNOXHFGE-WDEREUQCSA-N 240.347 1.679 0 1 BDAF CN1CCC[C@@H]1COc1ccc(Cl)nn1 13652947 BYLJJKHKXXAFHV-MRVPVSSYSA-N 227.695 1.603 0 1 BDAF Cc1nc2c(c(=O)[nH]1)-c1cc(F)ccc1CC2 13832471 UVGQQPTVMPIEFR-UHFFFAOYSA-N 230.242 1.983 0 1 BDAF NC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 101416148 GJUSPXYMRWRUHA-XPUUQOCRSA-N 230.189 1.002 0 1 BDAF CC=CC=C(C)C(=O)N[C@H](CO)[C@](C)(O)CC 2356496829 PHCDULUANYZTRK-DGCLKSJQSA-N 241.331 1.147 0 1 BDAF COC1=CC(=O)O[C@@H](C=Cc2ccccc2)[C@H]1O 2356498366 UDDKTZFKFIZQAW-SMDDNHRTSA-N 246.262 1.516 0 1 BDAF C[C@@H]1C[C@H](O)CC(C)(C)[C@]1(O)C=CC(=O)O 2356562475 XQMQNQUWBFJLCF-PTRXPTGYSA-N 228.288 1.175 0 1 BDAF CC(C)C[C@@H]1O[C@H](C)Cc2[nH][nH]c(=O)c21 199212387 ASLODSDYJHTLBS-APPZFPTMSA-N 210.277 1.751 0 3 BDAF CCC(=O)c1cc2c(cc1OC(C)=O)OCO2 238762466 APLYZQFPAKNURV-UHFFFAOYSA-N 236.223 1.933 0 1 BDAF C[C@@H](O)CCC/C=C/C[C@H](O)/C=C/C(=O)O 473090918 BCHYPJVQABVEIK-HXNAANPXSA-N 228.288 1.486 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc[nH]c(=N)c2[nH]1 587961828 GQNRVXICGMKVPA-HTQZYQBOSA-N 244.298 1.528 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 586916693 CAKCYTNOUMANJE-SSDLBLMSSA-N 217.228 1.122 0 1 BDAF COC(=O)c1ccnc2[nH]c(CC3CC3)nc12 587963371 NISSOXBMBXERCF-UHFFFAOYSA-N 231.255 1.697 0 1 BDAF CN(C)c1nc2sc3c(c2c(=O)o1)CCC3 13678154 PWCFPHKBDHLCIQ-UHFFFAOYSA-N 236.296 1.804 0 1 BDAF CCCCN1C(=O)C(=O)NC[C@@H]1c1ccccc1 209981683 QOGMSDSCWOUROB-GFCCVEGCSA-N 246.310 1.486 0 3 BDAF COC(=O)[C@@H]1COC(/C=C/c2ccc(F)cc2)=N1 1911571470 DMJCXFJTOSWFJP-ZPMKCOPCSA-N 249.241 1.809 0 1 BDAF Clc1cncc(N2C[C@@H]3CC[C@@H](C2)N3)n1 102278392 ZKTZNDDSSBHWTJ-YUMQZZPRSA-N 224.695 1.071 0 1 BDAF S=c1nnc2n[nH]c3ccccc3n1-2 104308540 JYCDCWLMOIPXEK-UHFFFAOYSA-N 203.230 1.311 0 3 BDAF COc1cc([C@H]2OC(=O)NC2=O)c(C)cc1F 27861359 CAYHCTJEWLYKDU-SECBINFHSA-N 239.202 1.450 0 1 BDAF CC(=O)C[C@H](O)C(=O)c1c[nH]c2ccc(O)cc12 2356803192 WUXSVDUOUXWDDZ-LBPRGKRZSA-N 247.250 1.396 0 1 BDAF O=C(O)[C@@H]1C[C@H](Cc2cc(F)ccc2F)CN1 38778931 RAQCCYPHNZQIOA-CPCISQLKSA-N 241.237 1.570 0 1 BDAF C=C/C=C(\C)CC[C@@H]1C[C@H](O)CC(=O)O1 72105922 UFMCBVUOEQAWAI-LTJOXERKSA-N 210.273 1.965 0 1 BDAF Cc1cncc2nc(Cc3cccnc3N)[nH]c12 587254424 SYQIXUUEDGLKAI-UHFFFAOYSA-N 239.282 1.834 0 1 BDAF OCCCCCCCNc1cc(O)nc(O)n1 1857556739 PNVYQPUBQRZQPX-UHFFFAOYSA-N 241.291 1.243 0 1 BDAF COC(=O)C(=Cc1ccc(OC)cc1)NC(C)=O 1857741871 PLMBBMLMWFQODO-UHFFFAOYSA-N 249.266 1.345 0 1 BDAF COc1nccc2c(CCNC(C)=O)coc12 13781783 BBESWRZUFKHHNS-UHFFFAOYSA-N 234.255 1.515 0 1 BDAF Cc1ccc(CCN2CCN=C2N(C)C)cc1 15924742 SLLZBOONVKICQU-UHFFFAOYSA-N 231.343 1.771 0 3 BDAF CCC[C@H](CC(=N)C(=O)O)CP(=O)(O)O 169718898 JYXHEEPHLPKUHU-ZCFIWIBFSA-N 237.192 1.075 0 1 BDAF CCC[C@@H](CC(=N)C(=O)O)CP(=O)(O)O 169718897 JYXHEEPHLPKUHU-LURJTMIESA-N 237.192 1.075 0 1 BDAF CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O 1997031 ZCDHRBAYNFWZBH-UHFFFAOYSA-N 238.287 1.351 0 1 BDAF C[C@@H]1CC[C@H](O)[C@]2(C)C[C@@H](O)CC[C@]12O 2356328353 TVBXZYIQQHPCFC-DGORSVRFSA-N 214.305 1.059 0 1 BDAF CN(C)C(=S)C1=CC[C@H]2CC[C@H]1N2C 100812867 SCGFJBIGWSECTN-WCBMZHEXSA-N 210.346 1.668 0 1 BDAF O=C(c1occc1F)N1C[C@@H]2CNC[C@H](C2)C1 101570834 ZAVZYZZLAYQHQP-IUCAKERBSA-N 238.262 1.100 0 1 BDAF O=C1NCCCc2[nH]c(-c3ccncc3)cc21 28970410 HNRVTFRFDNDIEV-UHFFFAOYSA-N 227.267 1.753 0 1 BDAF CCc1cc(Nc2nc(N)cc(=O)[nH]2)ccc1C 28569104 NMIWEWUDHBGZBU-UHFFFAOYSA-N 244.298 1.967 0 1 BDAF C[C@@H](CN1C[C@@H]1O)c1ccc(C=O)cc1 85547925 UDLHWGYEROWSIM-PEJSQMDMSA-N 205.257 1.237 0 1 BDAF biogenic,in-vitro C[C@H](CCOC(=O)N1CCCCC1)N(C)C 45497914 BVDJUTIKRAZUNH-LLVKDONJSA-N 228.336 1.949 0 1 BDAF in-vitro NC(=O)c1cccc2nn(-c3ccccc3)nc12 49088417 LALFCNWFYNSGHS-UHFFFAOYSA-N 238.250 1.519 0 1 BDAF in-vivo Cc1ccc([B@@-]2(c3ccccc3)NCCO2)cc1 261102744 GSUDFYWFUSWPHD-INIZCTEOSA-N 238.119 1.171 0 1 BDAF CCOC(=O)C[C@H]1C(=O)Oc2ccccc21 653866598 HWJAXLUNKIYJAR-SECBINFHSA-N 220.224 1.642 0 1 BDAF COc1cc2nc(C[C@@H](C)N(C)C)[nH]c2cn1 587191160 LHBJLZKFXWYRGH-MRVPVSSYSA-N 234.303 1.459 0 1 BDAF CC(C)(C)[C@H](N)c1nc2ccc(C(N)=O)cc2[nH]1 587259496 SKXUTSLEOYASLO-SNVBAGLBSA-N 246.314 1.708 0 1 BDAF C[C@@H](CN1C=CN(C)C1=CN=O)N(C)C 1857562135 AJTJFQZNQCFBRH-VIFPVBQESA-N 210.281 1.220 0 1 BDAF CCOC(=O)CCc1cc(C(N)=S)ccn1 1857655528 TXCUNGLBPYNTOB-UHFFFAOYSA-N 238.312 1.212 0 1 BDAF CCOc1cncc(N2[C@@H]3CCNC[C@H]2CC3)c1 13703995 IBYHKZCRXAOJOY-NWDGAFQWSA-N 247.342 1.811 0 1 BDAF C[C@H]1CCn2c(nc3c(c2=O)CCCC3)C1 29325538 XIXXLQIMTLOVPM-VIFPVBQESA-N 218.300 1.704 0 1 BDAF O=C1c2ncccc2C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 1608063 FUMXYMLONDPFTF-URPMGSGRSA-N 225.247 1.899 0 1 BDAF O=C1CCC(=O)N1CN1CCCc2ccccc21 4189217 ZFHYETNAJMSOBQ-UHFFFAOYSA-N 244.294 1.546 0 1 BDAF O=C1CCC[C@@H]2[C@H]3CC=CN4CCC[C@@H](CN12)[C@@H]34 100043249 YJGOAQJUJXBTCJ-JLNYLFASSA-N 246.354 1.995 0 1 BDAF biogenic,in-vitro CC[C@H](C)C[C@@H](O)c1cc(=O)c(CO)co1 2356461099 VWXRIXPWCVYPKR-GZMMTYOYSA-N 226.272 1.602 0 1 BDAF CC(=O)[C@]12O[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]1OC2=O 2356498992 OIMNCZKHBRGBKF-BUAQSABKSA-N 238.283 1.465 0 1 BDAF COC(=O)N1Cc2ccccc2-n2nncc2C1 61924057 PWVLXPGFVGHRGZ-UHFFFAOYSA-N 244.254 1.349 0 3 BDAF CC[C@H]1CCc2occ(COC)c(=O)c2[C@H]1O 2356728012 WQNHLSNFCSLZQY-UFBFGSQYSA-N 238.283 1.792 0 1 BDAF N[C@@]1(c2ccccc2Cl)CCCNC1=O 71316363 YPJCXICTXBTTEW-LLVKDONJSA-N 224.691 1.404 0 1 BDAF Cc1cnc2[nH]c([C@H](O)C3CCOCC3)nc2c1 586916972 QIGSLBLFQZHTHL-LLVKDONJSA-N 247.298 1.726 0 1 BDAF N=c1[nH]ccc2nc([C@H]3CCCC(=O)CC3)[nH]c12 586883798 DQZHHQRPNYBJKE-QMMMGPOBSA-N 244.298 1.987 0 1 BDAF N[C@@H](N=O)c1ccc2nc([C@H]3CCOC3)[nH]c2c1 586912528 VKFSKHUOJQYVAW-KWQFWETISA-N 246.270 1.791 0 1 BDAF C[C@H]1C(=O)CC[C@@]2(C)C(=O)CCC[C@@]12O 1642220 JXLHXCLQVODFAG-KPXOXKRLSA-N 210.273 1.476 0 1 BDAF O=c1[nH]cc[nH]c1=Nc1ccccc1F 1911574313 OFSCJMKUYZNGTR-UHFFFAOYSA-N 205.192 1.075 0 1 BDAF Cc1cnc(C)c([C@@H]2CN3CC[C@@H]2C3)n1 26828082 OQPBLOGNMUWGDU-GHMZBOCLSA-N 203.289 1.513 0 1 BDAF CCOc1ccc2[nH]c3c(NN)nncc3c2c1 25981690 XDHRQYZYZXRUDZ-UHFFFAOYSA-N 243.270 1.795 0 1 BDAF c1cc(CCCCc2nnn[nH]2)n2cncc2c1 29412827 SKXJCZQOJWCMPK-UHFFFAOYSA-N 242.286 1.413 0 1 BDAF CC(=O)N1N=C2C(C)=CC=C[C@]2(C)CN1C 28713499 JMUIYGWNUILATQ-GFCCVEGCSA-N 219.288 1.574 0 1 BDAF CC(=O)c1ccc(O)c(C[C@H](O)C(C)(C)O)c1 5884353 MVXOAXKXHPEDBB-LBPRGKRZSA-N 238.283 1.269 0 1 BDAF biogenic CCc1c(C)nc(-c2ccc(N)cn2)[nH]c1=O 64526937 AGQQOGJNPUDIRH-UHFFFAOYSA-N 230.271 1.285 0 1 BDAF CC(C)[C@H]1CNCc2cccc3[nH]c(=O)n1c23 5963278 HNFAUAOCKVOEJQ-LLVKDONJSA-N 231.299 1.630 0 1 BDAF CCCCC[C@H]1CCC(=O)N1[C@@H](CC)C(N)=O 13559033 MEDHVHAEXIVHTF-QWRGUYRKSA-N 240.347 1.822 0 1 BDAF CCC[C@@]1(NC(=O)OC)C(=O)Nc2ccccc21 1911579305 RYNPRXSFAWFFCK-ZDUSSCGKSA-N 248.282 1.990 0 1 BDAF Cc1c2n(c3ccccc13)CC[C@@H]1NCCN[C@@H]21 27310911 MZBHFOOBVCJOHH-GXTWGEPZSA-N 241.338 1.956 0 1 BDAF CN1C(=O)N(C)[C@@]2(CCCc3ccccc32)C1=O 26494501 RFLFZQCTWFZBCG-CQSZACIVSA-N 244.294 1.742 0 1 BDAF Cn1c(=O)c2ccc(Cl)cc2n2cnnc12 26187403 UOOSASCORUZCRX-UHFFFAOYSA-N 234.646 1.235 0 1 BDAF BrC1=NO[C@]2(C1)CN1CCC2CC1 73165733 AEWWDQWLZGYHCQ-SECBINFHSA-N 245.120 1.580 0 1 BDAF CC(C)N[C@H](C)c1nc2c(C(N)=O)cccc2[nH]1 40935165 XPSRYZVEQZZVLT-MRVPVSSYSA-N 246.314 1.721 0 1 BDAF COCCOc1cc2ccc(N)cc2c(=O)o1 95591990 JSUZKPQVJFSPJT-UHFFFAOYSA-N 235.239 1.400 0 1 BDAF Cn1cc2nc(-c3ccccc3)[nH]c(=O)c2n1 653771410 QJZBLVFWSCKAHW-UHFFFAOYSA-N 226.239 1.324 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCOC1)O2 587411377 IQPSIJRCJOXJIL-TVQRCGJNSA-N 247.294 1.948 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2nc(Cl)c[nH]c-2n1 587122154 BQEBXAXEYALZSI-WUJLRWPWSA-N 229.646 1.316 0 1 BDAF CCNC(=O)CCc1nc2cc(C)cnc2[nH]1 587230958 PLDRQABKNHVVPS-UHFFFAOYSA-N 232.287 1.335 0 1 BDAF O=Cc1ccc(CO)n1CCc1ccc(O)cc1 14491626 KPSZYAMCIRWUTK-UHFFFAOYSA-N 245.278 1.741 0 1 BDAF Nc1nc(N)c2c(n1)OCC(c1ccccc1)=N2 169334530 ALORYUZXJNEMDU-UHFFFAOYSA-N 241.254 1.154 0 1 BDAF C[C@@H](Oc1ccccc1CN=O)C1=NCCN1 169728867 FZLNIHYBYXMHEO-SECBINFHSA-N 233.271 1.722 0 1 BDAF COc1cc(=O)oc2c1CO[C@H](CC(C)=O)C2 2356410287 GUGDAUYYWAEZBO-MRVPVSSYSA-N 238.239 1.069 0 1 BDAF CCc1cnn2c(N)cc([C@H]3CCCNC3)nc12 66259698 WBFNTXRPIPRJPF-JTQLQIEISA-N 245.330 1.341 0 1 BDAF COC(=O)Nc1ccc2nc(N)ccc2c1 71788667 MXELNUCFJPXOJL-UHFFFAOYSA-N 217.228 1.995 0 1 BDAF Cc1cncc2nc(Cc3ccc(=N)[nH]c3)[nH]c12 587254118 GNYAZCXKUCBKCW-UHFFFAOYSA-N 239.282 1.665 0 1 BDAF C=C(NC(C)=O)c1nc2cc(F)c(F)cc2[nH]1 587204531 WDPAUFIYUQWCLK-UHFFFAOYSA-N 237.209 1.948 0 1 BDAF O=C(O)C(=O)CC(=O)c1c[nH]c2ccccc12 13475025 QMWPRMWDZJTARG-UHFFFAOYSA-N 231.207 1.394 0 1 BDAF C[C@@H](NC(=O)OCCCc1c[nH]cn1)C1CC1 13490988 GOLKDXSFYJKZRI-SECBINFHSA-N 237.303 1.867 0 1 BDAF N[C@]1(C(=O)O)C[C@@H]2CC[C@@H]1c1ccccc12 101343249 GTRSFTOPAODKRI-RLCGTCKNSA-N 217.268 1.833 0 1 BDAF NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12 66111490 ZDNMGTLLRXPHFB-UHFFFAOYSA-N 244.275 1.842 0 1 BDAF N=C(SCCNCCCN)c1cccnc1 27211650 LHJXSTCFBLOCDT-UHFFFAOYSA-N 238.360 1.079 0 1 BDAF C[C@H]1CCCn2c1nc1c(c2=O)CCC1 29332843 AENNHLBUQQFYQK-QMMMGPOBSA-N 204.273 1.629 0 1 BDAF CCNC(=O)Nc1ccnc(-c2ccncc2)n1 27980782 ATGVVYDHVDFRIG-UHFFFAOYSA-N 243.270 1.680 0 1 BDAF Cc1nc2ncnn2c2c1CCN2CC(C)C 28012056 NIQUTHKRJVUCBO-UHFFFAOYSA-N 231.303 1.451 0 1 BDAF CCCO[C@H]1C=C[C@@H](OC(C)=O)[C@H](C)O1 66252768 SIUONRCEQSWEOO-JMJZKYOTSA-N 214.261 1.646 0 1 BDAF COc1ccc2c(c1)N=C(C(=O)O)CC2=O 238393851 XZBXJNXJRGHHOZ-UHFFFAOYSA-N 219.196 1.439 0 1 BDAF CO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1 95577969 JBANMOPKOHITOL-KWKYVRJSSA-N 232.172 1.693 0 1 BDAF CCONC(=N)Nc1ccc2c(n1)CCCC2 299853092 FQEXLWORXTUFCE-UHFFFAOYSA-N 234.303 1.848 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ncc[nH]c-2n1 587962366 IDZGULUDCZRGLG-SFYZADRCSA-N 230.271 1.462 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccc(C(=N)N)cc2[nH]1 587122760 GQEWRUDPBNDYCM-MLUIRONXSA-N 235.266 1.205 0 1 BDAF C=Cc1c(-c2ccc(F)cc2)nn(C)c(=O)c1N 28710297 OKWYVTSBBRRQCA-UHFFFAOYSA-N 245.257 1.812 0 1 BDAF O=C1NC(=O)[C@H]2CCCCN2[C@H]1c1ccccc1 73198403 GSZSRUFRSTWDBA-NEPJUHHUSA-N 244.294 1.239 0 1 BDAF COc1ccc2c(c1)CN(C)C(=O)[C@@H](C)C2 71280804 ZVUKRRKHMVMUGZ-VIFPVBQESA-N 219.284 1.846 0 1 BDAF CCCCNC(=O)[C@]1(C)CCC(=O)N1C1CC1 199398177 XYSHNXGKAMWICO-ZDUSSCGKSA-N 238.331 1.446 0 3 BDAF Cc1nccc2[nH]c(C[C@H]3COCCO3)nc12 586910939 UCSPTCMUQMDBSK-VIFPVBQESA-N 233.271 1.224 0 1 BDAF CC(C)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587562246 TUHSDSJLWCUIIC-SSDOTTSWSA-N 245.282 1.807 0 1 BDAF COc1cc2c3c(c1)O[C@@](C)(CO)[C@@H](C2)C3=O 587450619 NGFFTSJIDSGGCX-ZANVPECISA-N 234.251 1.194 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccc([C@H](N)N=O)cc2[nH]1 587246730 MJMGBELFMYBQTB-DKCNOQQISA-N 245.286 1.491 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C[C@@H]1C2=O 1857590333 AFCMKZMSQHNDRA-WPRPVWTQSA-N 226.235 1.394 0 1 BDAF CN1[C@H]2CC[C@@H]1C=C(c1cncnc1)C2 13519598 LCOBXTMNGOZASS-NEPJUHHUSA-N 201.273 1.727 0 1 BDAF CN1CCN(c2ccnc(-c3ccoc3)n2)CC1 4265633 GQLQEIRKPRDBPG-UHFFFAOYSA-N 244.298 1.488 0 1 BDAF CN(C)C(=O)/C=C/CCCCC[S@@](C)=O 1857571247 ZQORGGDVCGYVEK-LOWQCSRCSA-N 231.361 1.570 0 1 BDAF CC[C@@H](C(=O)NCc1ccccc1)N(C)C(C)=O 26725319 HFDINJLIBQJNJJ-ZDUSSCGKSA-N 248.326 1.560 0 1 BDAF COCc1ccc(C(=O)N2CCCC2=O)cc1 59586354 GVNZCNJVWCHERR-UHFFFAOYSA-N 233.267 1.596 0 1 BDAF biogenic,in-vitro N[C@]1(C(=O)O)C[C@H]2CC[C@@H]1c1ccccc12 27867077 GTRSFTOPAODKRI-XTWCZFFVSA-N 217.268 1.833 0 1 BDAF O=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1 103257411 SSGFWVLSBWQCDL-ROUHBEFFSA-N 246.310 1.361 0 1 BDAF CC[C@H](C)C(NC(=O)[C@@H](N)CC(C)C)=C(O)O 69487330 YMUUTOVKCFURHD-IUCAKERBSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC[C@H](O)[C@H](C)[C@@H]1OC(=O)[C@@H](C)C(=O)[C@H]1C 2356717780 FADIVWYZKATBNV-IRHRITDKSA-N 228.288 1.160 0 1 BDAF CC[C@H]1C(=O)OC[C@@H]1CC1=CN[CH]N1C 2356854798 SUXURQYIXMAHGW-WCBMZHEXSA-N 209.269 1.071 0 1 BDAF CC(=O)[C@H]1[C@@H](O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C 33836501 UCBOCFFXBGGPKI-XPBAASLYSA-N 238.327 1.680 0 1 BDAF O=N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)C1=O 221058334 KSGOTUOPUGJCEE-MRVPVSSYSA-N 231.211 1.051 0 1 BDAF Cc1cccc(-n2c(=O)[nH]c3cccnc32)n1 139092270 OOYCXEWSTFYBNB-UHFFFAOYSA-N 226.239 1.417 0 1 BDAF Clc1ccc2c(cnn2NC2=NCCN2)c1 40939348 ZITKSXMCZJBCOT-UHFFFAOYSA-N 235.678 1.192 0 1 BDAF O=C(NCCc1c[nH]c2ccc(O)cc12)C1CC1 145267569 GDPRTWGCLXPGEF-UHFFFAOYSA-N 244.294 1.942 0 1 BDAF O[C@H](c1nc2cccnc2[nH]1)C1CCOCC1 586915831 IOPYWBKVDQBSOC-JTQLQIEISA-N 233.271 1.418 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C)cc2[nH]1 587235008 KNTHBNRXTBIAOK-DTWKUNHWSA-N 229.283 1.721 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(O)cc2[nH]1 587235882 RPFDRUQERJHMRS-JGVFFNPUSA-N 231.255 1.118 0 1 BDAF N[C@@H](CC(=O)Nc1ccc(F)c(Cl)c1)N=O 957636639 WOXUWMWQQYBPTG-MRVPVSSYSA-N 245.641 1.859 0 1 BDAF CCNCCCCCNCCCCNCC 13605746 YKQNIYDYPHOTQA-UHFFFAOYSA-N 229.412 1.746 0 1 BDAF CC(=CCC[C@H](C)CC(=O)O)C(=O)O 2356447973 KWIQWVWDQRSGSQ-ZETCQYMHSA-N 200.234 1.908 0 1 BDAF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](N)CC3)c12 1911574236 QWRZJECYUOVWGI-KYZUINATSA-N 246.314 1.957 0 1 BDAF Cc1ccc(C(=O)n2nnc3ccccc32)cn1 1911582103 DOAXPBIMWOWQGW-UHFFFAOYSA-N 238.250 1.823 0 1 BDAF Cn1ccnc1C1=NOCc2ccccc21 103188647 JDURQGWFQPBTGF-UHFFFAOYSA-N 213.240 1.703 0 1 BDAF CN(C)CCN1C(=O)[C@@H]2C=CC=C3C=CC=C1[C@@H]32 28713243 ULWFQRQZVZORGC-OCCSQVGLSA-N 242.322 1.573 0 1 BDAF CC(C(=O)O)=C(NC=O)c1ccccc1 2356697525 JPSRYECJFJNDFI-UHFFFAOYSA-N 205.213 1.248 0 1 BDAF N[C@@H](Cc1c[nH]c2c(F)ccc(F)c12)C(=O)O 27547986 OMWNGSYETCACLP-QMMMGPOBSA-N 240.209 1.401 0 1 BDAF CC(=O)N1CCCC[C@@H]1C1=CN(C)CC=C1 2356837093 LGNVJFWCAKPENI-CYBMUJFWSA-N 220.316 1.773 0 1 BDAF Cc1nc(-c2cc(F)c3c(c2)C[C@@H](CN)O3)c[nH]1 67872303 SAZGASDPJBTIDZ-JTQLQIEISA-N 247.273 1.786 0 1 BDAF C=[S@](N)(=O)c1ccc(Br)cc1 77952811 ACRBJFREPWXQRE-NSHDSACASA-N 234.118 1.398 0 1 BDAF NC12C[C@H]3CC1(O)C[C@H](C2)c1ccccc13 196643000 XJENRNDOURGJJT-MBFGLIKCSA-N 215.296 1.884 0 1 BDAF CN1C=CN(CCOCCF)/C1=C\N=O 148140801 YJSWHKKHTWNXDP-HJWRWDBZSA-N 215.228 1.256 0 1 BDAF OCCNCCc1c[nH]c2ccc(F)cc12 95605235 CCEYYFFXYLNRDR-UHFFFAOYSA-N 222.263 1.431 0 1 BDAF COC1=C[C@H]2C=CC(=O)O[C@H]2C=C1OC 95910719 LXSMPRAHGIBJFU-SFYZADRCSA-N 208.213 1.158 0 1 BDAF biogenic,in-vitro Cc1ncc(/C=C/P(=O)(O)O)c(C=O)c1O 299851710 IXMBPWUUPIXVQS-NSCUHMNNSA-N 243.155 1.057 0 1 BDAF Cc1cnc2[nH]c(/C=C/S(C)(=O)=O)nc2c1 586925727 IHFNBEUFHCIXTO-ONEGZZNKSA-N 237.284 1.282 0 1 BDAF COc1ccc(C2=C[C@H](CN)ON2)cc1F 958527389 HYMWEDJMQQFEMS-MRVPVSSYSA-N 224.235 1.037 0 1 BDAF C[C@H]1CCO[C@@H](C2=C(C(=O)O)NOC2(C)C)C1 958575153 XZDANJGFXBGXCZ-JGVFFNPUSA-N 241.287 1.454 0 1 BDAF CCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13824573 SBMFEGWRZYIWGG-UHFFFAOYSA-N 229.239 1.803 0 1 BDAF in-vivo COc1cc2nc(N(C)C)cc(N)c2cc1OC 25984635 KWXFPNUPJYHRHU-UHFFFAOYSA-N 247.298 1.900 0 1 BDAF C[C@@H]1SC(=O)[C@H](C)N(C2CCCC2)C1=O 27874363 AEUNLQOVYCFCBB-YUMQZZPRSA-N 227.329 1.808 0 1 BDAF CC(C)[C@H](N)CC(=S)N[C@@H](C)CC(=O)O 28711773 LKUNERXRNOWWFG-JGVFFNPUSA-N 232.349 1.140 0 1 BDAF CNc1cnn(Cc2c(C)noc2C)c1 115731924 WDOYVPWJWBHTQN-UHFFFAOYSA-N 206.249 1.578 0 1 BDAF O[C@]1(c2ccco2)c2ccccc2C2=NCCN21 27408749 JLKGCKPNKMIGRY-AWEZNQCLSA-N 240.262 1.549 0 1 BDAF CN(c1ccccc1)c1snnc1C(N)=O 38842709 SDDFLIPEDQDJHR-UHFFFAOYSA-N 234.284 1.405 0 1 BDAF CC(=O)OC/C(C)=C/C[C@@H]1C[C@@H](O)CC[C@@H]1O 238761418 DTHXMJGGCSZXQA-LMMDMQGESA-N 242.315 1.408 0 1 BDAF CC=c1nc(O)c(=CCCCCC)nc1O 253637362 GPCUERMSBGXAHP-UHFFFAOYSA-N 222.288 1.049 0 1 BDAF N=c1cc[nH]cc1-c1nc2cc(N)c(N)cc2[nH]1 587248714 CFUCQIOBXUFJOQ-UHFFFAOYSA-N 240.270 1.202 0 1 BDAF C[C@@]1(C(N)N)c2c(F)cccc2C[C@H]2CCCN21 963094079 BHVQFKRAVOBGBL-YGRLFVJLSA-N 249.333 1.305 0 1 BDAF CC(C)CC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2C 14590250 VUOHNNYBEYKSKY-WYUUTHIRSA-N 241.331 1.172 0 1 BDAF Nc1nc2c(O)ncn(Cc3ccccc3)c-2n1 100645728 ZNTROBBBKWOGBK-UHFFFAOYSA-N 241.254 1.114 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21 1911576825 QIABDUVZJQZJDX-RNFRBKRXSA-N 234.016 1.124 0 1 BDAF O=C1CN2N=C(c3ccc(Cl)cc3)OC2=N1 102897499 MXZFHESQYMPAQH-UHFFFAOYSA-N 235.630 1.230 0 1 BDAF CC[C@@H](C)[C@H](N)C(=O)NC(CC(C)C)=C(O)O 100387097 ISALBZUWTGDYEQ-SCZZXKLOSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro C[C@H]1CC(=O)NN=C1/C=C/c1ccc(N)cc1 27094654 HLMWLVGDSWQOAQ-IYNCYZAOSA-N 229.283 1.794 0 1 BDAF Cc1c(N)cc(N)c(C)c1O[C@H](C)C1=NCCN1 27714444 BAYZTNVISSVCPS-SECBINFHSA-N 248.330 1.237 0 1 BDAF COc1cc(=O)oc([C@H](C)[C@H](C)O)c1C 2356717511 AENOIAKWMWASSC-SVRRBLITSA-N 212.245 1.441 0 1 BDAF CCC(=O)[C@H](C)[C@@H](O)C=C[C@@H](C)CC(=O)O 2356811896 BQXZMOWTHZZDNJ-YWVKMMECSA-N 228.288 1.630 0 1 BDAF CC[C@H](C(N)=O)N1C[C@H](CC(C)C)CC1=O 33975692 VNOVLVOAZZCYOX-NXEZZACHSA-N 226.320 1.145 0 1 BDAF CNc1cc(C)nc([C@@H]2CCCN2C(C)=O)n1 72187785 ITBALBKMEMNYGT-JTQLQIEISA-N 234.303 1.510 0 1 BDAF CCCC(=O)[C@@H]1C(=O)CC(=O)C(C)(C)C1=O 238736264 BNZBFYLKXOKGAO-SNVBAGLBSA-N 224.256 1.109 0 1 BDAF CC(=O)SCCCCCNCCCN 96282270 CVNVCBMNIFNGAE-UHFFFAOYSA-N 218.366 1.375 0 1 BDAF Oc1ccc([C@@H]2NC(=S)N3CCCCN23)cc1 96921406 RSPVWJNAVTWKMR-LLVKDONJSA-N 249.339 1.592 0 1 BDAF OCCn1nc2cc1Oc1ccc(F)cc1-2 587876015 YGZUFGZMKINTSL-UHFFFAOYSA-N 220.203 1.787 0 1 BDAF Oc1ncnc2[nH]c(CCOCC3CC3)nc12 587783242 JTWTZZWQOOTALE-UHFFFAOYSA-N 234.259 1.028 0 1 BDAF CC(=O)CCC1=C(C)C[C@@H](O)C[C@]1(C)CO 13333942 ZBINRPLPEWTFBX-DGCLKSJQSA-N 226.316 1.825 0 1 BDAF CCOC(=O)N=[S@@](N)(=O)c1ccccc1 101482924 MJGXLZXHFSJEEY-OAHLLOKOSA-N 228.273 1.544 0 3 BDAF CC(C)N[C@H]1CCc2c(O)cc(O)cc2C1 29326395 GPINMQHIIAJTDZ-JTQLQIEISA-N 221.300 1.953 0 1 BDAF Clc1ccc2ncc(N3CCNCC3)nc2c1 25969361 TYIPSMXKXQALRO-UHFFFAOYSA-N 248.717 1.693 0 1 BDAF CC=C[C@H](O)[C@@H](O)C[C@@H]1OCc2ccccc21 2356636111 VVDFJJZWKCQBJC-IHRRRGAJSA-N 234.295 1.946 0 1 BDAF CO[C@@H]1CCC(=O)O[C@H](C)CCC(=O)C1 2356838384 LZMPXUPAQWKNKZ-PSASIEDQSA-N 214.261 1.466 0 1 BDAF O=Nc1c(N=O)c2c(c3c1=CC=CN3)NC=CC=2 139773643 YTZJTGGFOUWAKY-UHFFFAOYSA-N 240.222 1.922 0 1 BDAF CC(=O)n1ncc2ccc(Cl)cc2c1=O 587652491 SQKHMBZWGKRPII-UHFFFAOYSA-N 222.631 1.710 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)CCC1(CC1)C3 587562210 RVRFQNDMVAOBJA-UHFFFAOYSA-N 243.266 1.705 0 1 BDAF CN1C=CN(COCC2CC2)C1=CN=O 1857539551 WJTUQIHSCRGMMU-UHFFFAOYSA-N 209.249 1.654 0 1 BDAF Cc1c[nH]c(CN(C)Cc2cc(C)nn2C)n1 19770924 GWRCWBAGRCMAPU-UHFFFAOYSA-N 233.319 1.392 0 1 BDAF COC1(OC)C[C@H]2CN(C)C[C@@]21c1ccccc1 27716425 JRMSLSLIBPCNIP-UONOGXRCSA-N 247.338 1.879 0 1 BDAF Cc1nc2sc3c(c2c(=O)n1O)CCCC3 472509 KHBGSUYIAOLCPI-UHFFFAOYSA-N 236.296 1.883 0 1 BDAF COc1ccc(C=C2NC(=N)N(C)C2=O)cc1 2356441148 GWKCHEJMMQELNU-UHFFFAOYSA-N 231.255 1.032 0 1 BDAF COC(=O)[C@@H](CN)c1c[nH]c2ccc(O)cc12 27847686 AYESXYZUNUYPKX-VIFPVBQESA-N 234.255 1.089 0 1 BDAF COC(=O)/C=C/CNC(=O)CCc1ccccc1 26011913 YBBSKBREZOYWRI-VMPITWQZSA-N 247.294 1.465 0 1 BDAF C[C@H](c1cccc(C(=N)S)n1)C1OCCO1 26264812 IJNSEHIOPJHXPO-SSDOTTSWSA-N 238.312 1.813 0 1 BDAF COc1cccc([C@H](O)[C]2NC=CN2C)c1OC 2356809460 FPUOJRZZLUGACY-NSHDSACASA-N 249.290 1.233 0 1 BDAF CNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CO)C=C1C 2356845909 OIOOFPYZRFIJFQ-YNEHKIRRSA-N 239.359 1.969 0 1 BDAF CO[C@@H]1C2=CN(C)C=CC2=CC2=C1OCO2 2356847452 OWHQMCQVMCNEKI-LLVKDONJSA-N 219.240 1.500 0 1 BDAF COc1ccc(CN2CCC2=O)c(OC)c1 45168529 IQMMQDIGLWEDFG-UHFFFAOYSA-N 221.256 1.436 0 1 BDAF O=C1c2ccncc2C(=O)N1Cc1ccccn1 40392614 HQXNXUMBBNYDPW-UHFFFAOYSA-N 239.234 1.273 0 1 BDAF CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C 95602419 OAOGUUALRUCYIQ-VHSXEESVSA-N 240.347 1.406 0 3 BDAF C[C@H](F)c1ccc2c(O)nc(O)nc2n1 587368927 XRJYZPQCKBERBA-BYPYZUCNSA-N 209.180 1.467 0 1 BDAF O=C(O)[C@H]1C(c2nc3ccccc3[nH]2)[C@@H]1C(=O)O 587970214 DFKACCPLTSIRTO-IUCAKERBSA-N 246.222 1.062 0 1 BDAF Nc1cccc(O)c1-c1nc2c(O)ncnc2[nH]1 587251059 XFRHNJDBKZPPPY-UHFFFAOYSA-N 243.226 1.013 0 1 BDAF CC(C)Oc1ccc2nc(CCO)[nH]c2c1 586894850 WHUPTMUTTZFVST-UHFFFAOYSA-N 220.272 1.885 0 1 BDAF C[C@@H](c1nc2ncc[nH]c-2n1)n1cc(Cl)cn1 587081775 FTTUUAYRXGEFJA-LURJTMIESA-N 248.677 1.764 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cnnc(O)c2[nH]1 587963989 XHSDXVUAEIEJAX-RQJHMYQMSA-N 246.270 1.216 0 1 BDAF O=C(O)[C@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21 13829821 GDANCNZVAKZHEI-MIMYLULJSA-N 235.283 1.274 0 1 BDAF Cc1ccc2c(c1)N(C)C[C@@H](C1=NCCN1)O2 3917463 DLIWKOMNPINTFD-LBPRGKRZSA-N 231.299 1.194 0 1 BDAF CCCC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2C 100858381 CXQQPNRSVKJZRF-GARJFASQSA-N 211.305 1.955 0 1 BDAF Cc1c2c(nn1C)C(=O)N1CCC[C@H]1C=N2 26567985 AGMBXHSCORMSES-QMMMGPOBSA-N 218.260 1.049 0 1 BDAF CCCCN1CC(C)(C)[C@H](CC(=O)NC)C1=O 61923203 UHBBRHGTHGWATL-SNVBAGLBSA-N 240.347 1.407 0 3 BDAF CC(=O)NC=C1CCCN2CCCC[C@H]12 2356454062 XKKRQPPGOROKBD-GFCCVEGCSA-N 208.305 1.655 0 1 BDAF NC(=O)c1nnsc1NC1CCCCC1 196822971 ZCPOYWHHBYYLGR-UHFFFAOYSA-N 226.305 1.382 0 1 BDAF CC1=NN2C(=O)COc3c(F)cccc3[C@H]2C1 95584672 GPESOVBTBOMNDC-SNVBAGLBSA-N 234.230 1.867 0 1 BDAF O=C(CCc1ccccc1)N1C=C[C@@H](O)CC1 13374962 IGRJBTVEXGGCBK-CYBMUJFWSA-N 231.295 1.726 0 1 BDAF CC1=CC(=O)N2[C@@H](c3ccccc3)CO[C@@H]2O1 5757617 FDKKMTOWLKNJKX-DGCLKSJQSA-N 231.251 1.804 0 1 BDAF O=C(O)c1ccccc1O[P@H](=O)O 12504306 BTPFLIXGJHTRNG-UHFFFAOYSA-N 202.102 1.146 0 1 BDAF in-vivo CCc1c(OC)cc2c(c1O)C(=O)CC[C@@H]2O 13373518 NNATXEPYMGAPGR-VIFPVBQESA-N 236.267 1.973 0 1 BDAF NC(=O)[C@H]1NCCc2c1[nH]c1ccc(Cl)cc21 13677640 QAJYVLWOFDPDMP-NSHDSACASA-N 249.701 1.493 0 1 BDAF CCN[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1 53293816 IAXCHEZVLGNNCH-SNVBAGLBSA-N 245.330 1.455 0 1 BDAF CC(=N)[PH](O)(O)C[C@@H](CC(C)C)C(=O)O 102087771 TVUPAWYMJIYYQK-MRVPVSSYSA-N 237.236 1.295 0 1 BDAF O=c1[nH]c2c(n3ccnc13)Cc1c(F)cccc1-2 27654254 LLULXWAOHJTBMD-UHFFFAOYSA-N 241.225 1.733 0 1 BDAF O[C@H]1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1 34482893 YXWGYNRARINAQD-IRCOFANPSA-N 228.288 1.152 0 1 BDAF CNC(=S)N[C@@H]1CCCc2cc(C)cnc21 39213566 KMZRKXBISNQEEP-SNVBAGLBSA-N 235.356 1.861 0 1 BDAF Cn1nc(-c2nc3cnccc3[nH]2)c(F)c1O 587154963 HFKVSPVQQPDRKT-UHFFFAOYSA-N 233.206 1.203 0 1 BDAF O[C@@H](c1nc2cccnc2[nH]1)C1CCOCC1 586915833 IOPYWBKVDQBSOC-SNVBAGLBSA-N 233.271 1.418 0 1 BDAF O=C(O)C1=C[C@@H](c2ccc(Cl)cc2)ON1 957605582 HIYKMNBPAOTVMV-VIFPVBQESA-N 225.631 1.884 0 1 BDAF O=C(O)CCCCCNn1nnc2ccccc21 1857543715 ORPGHKGCVVGSIW-UHFFFAOYSA-N 248.286 1.620 0 1 BDAF CN(C)[C@]1(C)c2ccccc2CC[C@H]1O 28767300 REJRDHJDTBJXPI-CHWSQXEVSA-N 205.301 1.771 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@@H]1CO[C@@]2(C)OC[C@H]1[C@H]2C 2356328290 RLTGJZSHBMKGOY-MNYMZNAASA-N 242.315 1.218 0 1 BDAF O=C(O)c1cccc(NC2N=NN=N2)c1 27328212 FKBDVLYSLZEKME-UHFFFAOYSA-N 205.177 1.913 0 1 BDAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1 28647717 SPOLFMKQNGGCNP-LBPRGKRZSA-N 247.273 1.230 0 1 BDAF CCCCCn1ncc2c(N)c(C(N)=O)cnc21 26577051 WQPNAMODEMRTRC-UHFFFAOYSA-N 247.302 1.303 0 1 BDAF O[C@@H]1CCCN2C[C@H]3C[C@@H](CN4CCCC=C34)[C@H]12 2356785212 RZGOXXJZWYTUOG-AYRXBEOTSA-N 248.370 1.441 0 1 BDAF COc1ccc(C2=NN(C(C)=O)CC2)cc1OC 38219040 RFUKHJJBOLHJET-UHFFFAOYSA-N 248.282 1.660 0 1 BDAF COC(=O)[C@H](C)NCC(=O)c1ccccc1 45192316 RDGBBNFTODBWPK-VIFPVBQESA-N 221.256 1.020 0 1 BDAF COC(=O)CCCc1ccc(O)c(C)n1 84632785 GCAMBACYWCGZAG-UHFFFAOYSA-N 209.245 1.591 0 1 BDAF Cc1cncc2nc(C[S@](=O)CC3CC3)[nH]c12 586960154 SXBRIXQVJXTCOE-QGZVFWFLSA-N 249.339 1.925 0 1 BDAF Oc1nccc2nc([C@@H]3CCOC3)[nH]c12 586911133 FEVVUXZVGAUEDE-ZCFIWIBFSA-N 205.217 1.167 0 1 BDAF O=C1NC(N2CCCCC2)=N/C1=C\c1ccco1 1649729 WIEFYYYEPSSZHM-LUAWRHEFSA-N 245.282 1.592 0 1 BDAF CCN1CCC=C(c2nc(C)ns2)C1 103193900 SBPLCTNWFNITLC-UHFFFAOYSA-N 209.318 1.956 0 1 BDAF CCN1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 22861434 PDGVEKQRRLWLAS-MJBXVCDLSA-N 220.360 1.836 0 1 BDAF c1ccc(COc2noc3c2CNCC3)cc1 25964323 QBEXDBPPNISAMB-UHFFFAOYSA-N 230.267 1.899 0 1 BDAF CCOC(=O)Cc1nc2c(N)cccc2[nH]1 63540340 KRWXTTZXSCKDAP-UHFFFAOYSA-N 219.244 1.251 0 1 BDAF BrC1=NO[C@@]2(C1)CN1CC[C@@H]2C1 73162963 JDEFLZPKXLSGNJ-SVRRBLITSA-N 231.093 1.189 0 1 BDAF COC(=O)c1cc(O)c2ccc(C(C)=O)cc2n1 139864090 OKHLVOCPJRTOQQ-UHFFFAOYSA-N 245.234 1.930 0 1 BDAF CCO[C@@H]1CC(C2=CCCN(C)C2)=NO1 299857866 DEXXYKGPNYXAQI-NSHDSACASA-N 210.277 1.387 0 1 BDAF O=C(O)c1c(O)cccc1CCCCCO 653775402 KPQCAKKWJRDKSE-UHFFFAOYSA-N 224.256 1.796 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccc(Cl)nc2[nH]1 587247333 ZBPYHWBSULHQDX-WDSKDSINSA-N 222.679 1.816 0 1 BDAF Nc1cccc(O)c1-c1nc2cnccc2[nH]1 587250403 OHYFUXLIYIHOKK-UHFFFAOYSA-N 226.239 1.913 0 1 BDAF CC(C)CC(NC(=O)[C@H](N)C(C)C)=C(O)O 100388831 IPZZRVRYOGYNKN-SECBINFHSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CCc1nc(O)nc2ccc(OC)c(OC)c12 29215634 MAMULEXVYFXCEK-UHFFFAOYSA-N 234.255 1.915 0 1 BDAF CCCN1C[C@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@@H]21 27550008 DWPJTKDZJDLEJR-JMSVASOKSA-N 248.370 1.822 0 1 BDAF CCc1ccc([C@](C)(O)[C@H](O)CC)oc1=O 2356326229 VNKYTWPVKUBULZ-BXKDBHETSA-N 226.272 1.181 0 1 BDAF Clc1cccc2c1O[C@@H](C1=NCCN1)CO2 27903508 GCJHHTKFCKHRKW-SECBINFHSA-N 238.674 1.482 0 1 BDAF CC(C)=CCn1ccc(=N)c2nc[nH]c21 2356523824 GWPJDZKTVIOHOZ-UHFFFAOYSA-N 202.261 1.810 0 1 BDAF CC[C@H](CC(C)=O)N1CNc2ncnc(O)c21 2356791288 GNUGOANZFCPPSY-MRVPVSSYSA-N 236.275 1.129 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CNC[C@@H](C3)[C@H]12 194842843 NPBPYBADQAKDGE-OSMVPFSASA-N 245.120 1.339 0 1 BDAF COc1cc(=O)c2c(O)c(C)c(OC)cc2o1 238749616 KWAXFAWILHCOED-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF CN(C)C(=O)Oc1cccc2c1CCN2 95564595 QKTLWMXKOXGOJU-UHFFFAOYSA-N 206.245 1.715 0 1 BDAF C[C@@H](C[C@H](N)N=O)N(C)C(=O)OC(C)(C)C 957668215 BWGBHEOMHKONSE-JGVFFNPUSA-N 231.296 1.683 0 1 BDAF N#CN1C[C@@H]2CCN(c3ccccc3)[C@H]2C1 1857542928 ZYSDGTUUIZBONB-AAEUAGOBSA-N 213.284 1.678 0 1 BDAF C/C=C1/C2=C(C(=O)OCC2)[C@@H](OC)O[C@H]1OC 206699652 JAYIAMKATBCOIA-HIMAVIEDSA-N 240.255 1.151 0 1 BDAF O=C(O)CSc1ncnc2[nH]cc(Cl)c12 1911571736 UCFHRAAGQOWJKM-UHFFFAOYSA-N 243.675 1.788 0 1 BDAF C[C@@H]1C(=O)CC[C@@]2(C)C(=O)CCC[C@@]12O 1642221 JXLHXCLQVODFAG-JFUSQASVSA-N 210.273 1.476 0 1 BDAF CN1c2cccc(Cl)c2C[C@@H]1C1=NCCN1 28090176 AGODGIIHDUBDST-LLVKDONJSA-N 235.718 1.703 0 1 BDAF COc1cc(O)c2c(=O)oc(C(=O)O)cc2c1 6684 LMYWVTVHSMUDIN-UHFFFAOYSA-N 236.179 1.205 0 1 BDAF biogenic O=C1O[C@@H](O)C(/C=C/c2ccccc2)=C1F 39040189 ZFRLTHINIRACPK-XUIVZRPNSA-N 220.199 1.799 0 1 BDAF COC(=O)N1CCC[C@H](O)[C@@H]1Cc1ccccc1 40565435 POSDQRWCKDKZRZ-STQMWFEESA-N 249.310 1.821 0 1 BDAF COCCOCOc1ccc(C(C)=O)c(O)c1 140362972 YYZOXGSWCULAMT-UHFFFAOYSA-N 240.255 1.594 0 1 BDAF COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2 653747423 NTWUGWNPVACDLR-LBPRGKRZSA-N 248.326 1.824 0 1 BDAF Cn1nc(-c2nc3ccc(O)cc3[nH]2)c(F)c1O 587154590 BORDHVAUGZNEFB-UHFFFAOYSA-N 248.217 1.514 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccc(Cl)nc2[nH]1 587125964 UPDYYMPXVRWTRW-FBCQKBJTSA-N 228.658 1.969 0 1 BDAF Cc1cc2c(O)nc(O)nc2nc1C1CC1 587561785 LEIQESXVKLKHDD-UHFFFAOYSA-N 217.228 1.622 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(O)cc2[nH]1 587235884 RPFDRUQERJHMRS-YUMQZZPRSA-N 231.255 1.118 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(F)cc2[nH]1 587235547 OGCCZSMNKUAOTH-HTQZYQBOSA-N 233.246 1.552 0 1 BDAF CCC(C)(C)CCn1cnc2c(=O)[nH]cnc21 13735757 IKHLVJLISFXSJF-UHFFFAOYSA-N 234.303 1.946 0 1 BDAF COC(=O)Cc1nc2ccccc2sc1=O 18324606 GVCJHHNPUWKLPU-UHFFFAOYSA-N 235.264 1.372 0 1 BDAF NC1=N[C@@H](Cc2cccc(C(F)(F)F)c2)CO1 169698827 FUBMWBCUXXOJLO-VIFPVBQESA-N 244.216 1.961 0 1 BDAF O=C(c1ccc(Cl)cc1)c1nnn2c1NCC2 58592282 HYFHHKLPZCIZQL-UHFFFAOYSA-N 248.673 1.588 0 1 BDAF O=C(OC1C[C@H]2CC[C@H](C1)N2)c1cccnc1 100075330 RSRVCWVHJIBRGD-GHMZBOCLSA-N 232.283 1.521 0 1 BDAF C[C@@H]1c2ccccc2CCN1CC1=NCCN1 27709628 WXPRTRQCIYCSER-LLVKDONJSA-N 229.327 1.607 0 1 BDAF O=C1CC[C@@](O)(c2cccc(C(F)(F)F)c2)N1 26831235 AVRJMHGSIAZZQT-SNVBAGLBSA-N 245.200 1.761 0 1 BDAF COC(=O)C=C(C)c1ccc(C)c(=O)o1 2356595613 NSKQCOJQXSGJLZ-UHFFFAOYSA-N 208.213 1.525 0 1 BDAF COc1ccc2c(c1O)CO[C@H](C)C2=O 95558119 JEIXQVSXGQIXPF-ZCFIWIBFSA-N 208.213 1.502 0 1 BDAF c1cncc(Nc2ncnn3cccc23)c1 98208427 KTWGHBNFKBORPM-UHFFFAOYSA-N 211.228 1.868 0 1 BDAF in-vitro COCc1nc2nc(O)nc(O)c2cc1C(C)C 587554576 JMWIFBHQVSZRNR-UHFFFAOYSA-N 249.270 1.706 0 1 BDAF O=C(O)c1cc2n(n1)C=CC(=C(F)F)N2 957611485 XMOYTCFEQUYIPH-UHFFFAOYSA-N 213.143 1.586 0 1 BDAF O=C1c2ccccc2C2=C3C(=CC=C[C@@H]13)NN2 1772632591 OKJVKBNMXBZHNY-SNVBAGLBSA-N 222.247 1.772 0 1 BDAF Nc1cc(=O)n(Cc2ccco2)c(=S)[nH]1 17108680 MXRSIHIYFNKPJK-UHFFFAOYSA-N 223.257 1.129 0 1 BDAF C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O 2046976 OQNJZSIPDMTUAJ-JGVFFNPUSA-N 232.280 1.005 0 1 BDAF in-vivo CC[C@H](C[C@H](O)CC[C@H]1OC(=O)[C@H]1C)OC=O 2356772732 HEFSTVOGSQECQI-LNFKQOIKSA-N 244.287 1.031 0 1 BDAF Cc1cc(F)c2[nH]c(COCCN)nc2c1 587245125 OHVLBIZMXQIQAC-UHFFFAOYSA-N 223.251 1.486 0 1 BDAF Clc1cnc2[nH]c(CC3OCCO3)nc2c1 586908621 OTNXESTVTVALGQ-UHFFFAOYSA-N 239.662 1.527 0 1 BDAF CN[C@@H]1CCc2cccc(OC(=O)N(C)C)c21 13492226 VRYWLUPKBUBPFK-SNVBAGLBSA-N 234.299 1.954 0 1 BDAF NC1=NCCCCN1Cc1ccc(Cl)nc1 13798222 XCJBLMPEXZUUNU-UHFFFAOYSA-N 238.722 1.646 0 1 BDAF Oc1ccc2c(O)c3nnnc-3oc2c1 101471206 YQVKVNVMJDICSX-UHFFFAOYSA-N 203.157 1.134 0 1 BDAF O=c1[nH]nc2c(-c3ccccc3)cccn12 63539296 OUSSSZVHVQKXGY-UHFFFAOYSA-N 211.224 1.690 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccnc(O)c2[nH]1 587125661 TYOHXAWFEJYLEX-XINAWCOVSA-N 210.212 1.021 0 1 BDAF CN[C@H](c1cccnc1)c1nc2ncc[nH]c-2n1 587227215 WUQWQYHMHFKNSN-SECBINFHSA-N 240.270 1.008 0 1 BDAF CCC[C@H]1OC(=O)[C@H](O)CCC=CC[C@@H]1O 1857742564 DXOFARPHUWMJSP-HBNTYKKESA-N 228.288 1.160 0 1 BDAF CCCCc1nc2[nH]cnc2c2nc(C)nn12 13475509 QJMWXEZAWUTEAM-UHFFFAOYSA-N 230.275 1.652 0 1 BDAF C/C=C/CC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1 13555730 NPWSBQKQOCNAJZ-FTYDKLPRSA-N 236.267 1.470 0 1 BDAF Cc1[nH]n(C)c(=O)c1C(=N)c1ccco1 169328126 HDGNOXVLIKPPCK-UHFFFAOYSA-N 205.217 1.031 0 1 BDAF C1[C@H]2[C@@H]1[C@@H]1C3C4[C@H]5[C@H]6C[C@H]6[C@H]4C4(CNCC514)[C@@H]32 169357793 QOLZMXFTTULWPW-FXLYQNBJSA-N 225.335 1.600 0 1 BDAF O=C1OCC/C1=C\CCC/C=C1\CCOC1=O 16998367 BRVLHFJDNFUBMA-ZVSIBQGLSA-N 236.267 1.903 0 1 BDAF CSCC[C@H](N)C(=O)CCCCCC(=O)O 103178419 FSKCUIJUBJTADK-VIFPVBQESA-N 247.360 1.671 0 1 BDAF CCCN1CCO[C@@H]2c3cccc(O)c3OC[C@H]21 26279841 PQZVZHFVFJNYNL-DGCLKSJQSA-N 249.310 1.937 0 1 BDAF CN1CC(=O)NC[C@@H]1C12CC3CC(CC(C3)C1)C2 28817661 VFXPLKOVBQKJQY-OEXLFXSVSA-N 248.370 1.633 0 1 BDAF C[C@@]1(CO)C=Cc2cc(C(=O)O)ccc2O1 2356801457 QQIOGDFWUKNBTD-LBPRGKRZSA-N 220.224 1.541 0 1 BDAF C[S@@](=O)CCCCCCCC[C@H](N)C(=O)O 535384733 QRXRWDDFTQIZAV-MGPLVRAMSA-N 249.376 1.508 0 1 BDAF biogenic,in-vitro CC[C@H]1O[C@@H](C(C)C)Cc2[nH][nH]c(=O)c21 199212578 SWNFOIRXDKAAMW-RKDXNWHRSA-N 210.277 1.751 0 3 BDAF N=C(N)Nc1ccc(-c2cc(C(=O)O)n[nH]2)cc1 473085520 XHNKSJLLEILHPA-UHFFFAOYSA-N 245.242 1.080 0 1 BDAF Oc1ncnc2[nH]c(-c3cnc(Cl)nc3)nc12 587084837 IUMNAUVPWDRPBU-UHFFFAOYSA-N 248.633 1.169 0 1 BDAF N=c1[nH]ccc2nc(-c3csc(O)n3)[nH]c12 587017770 OZJNZNNTBRFCHD-UHFFFAOYSA-N 233.256 1.200 0 1 BDAF Cc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586913506 MEVZSFZANHVSPE-UHFFFAOYSA-N 232.283 1.869 0 1 BDAF Cc1c(F)ccc2nc(COCC(=O)O)[nH]c12 587562714 DBYZFBXVVNCZHM-UHFFFAOYSA-N 238.218 1.612 0 1 BDAF CC[C@H]1C(=O)CC[C@@]12c1c(cnn1C)CCN2C 963955931 TVQHKNDTGVNFIA-FZMZJTMJSA-N 247.342 1.492 0 1 BDAF O=C1C=CC[C@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 5816965 AAGFPTSOPGCENQ-XFMPKHEZSA-N 246.354 1.648 0 1 BDAF c1cc2c3c(c1)O[C@@H](C1=NCCN1)CN3CCC2 13518915 PKQKKYYDWMTZCD-GFCCVEGCSA-N 243.310 1.202 0 1 BDAF O=C1CC[C@@H](NNc2cc(F)ccc2F)N1 1911584128 WDPHOQBHMKIZBT-SECBINFHSA-N 227.214 1.117 0 1 BDAF Cc1coc2c(c1=O)[C@@H]1CC[C@@H](C2)N1C 100900345 ODQUOOUDMCGJCX-IUCAKERBSA-N 205.257 1.640 0 1 BDAF in-vitro CC(=O)CCCCCN1CCN(C)CC1 28097705 CUSFGABWVOUEBJ-UHFFFAOYSA-N 212.337 1.383 0 1 BDAF Cc1nn(C)c(O)c1C(=N)c1ccc(F)cc1 29480146 ZJVOPBWWCKLZGE-UHFFFAOYSA-N 233.246 1.989 0 1 BDAF Nc1c2c(nc3cccc(O)c13)CCC[C@H]2O 27992327 NAXJYEZDDJLCPA-SNVBAGLBSA-N 230.267 1.892 0 1 BDAF COc1cc2c(cc1OC)[C@@H]1CNC(=O)[C@@H]1CC2 29230551 QWQNNBPCVVLDDY-MWLCHTKSSA-N 247.294 1.480 0 1 BDAF COc1ccc(CN2CCNC2=S)cc1 45321446 KYDCDQCCQJEDHT-UHFFFAOYSA-N 222.313 1.385 0 1 BDAF CC[C@@H]1C(=O)NC(=O)N1c1ccc(C)cc1 95872336 KYHSHPUSOSQAQG-SNVBAGLBSA-N 218.256 1.830 0 1 BDAF Cc1cc(Cl)c(OCCO)cc1N 143403046 DCVPBXDNNAKGJF-UHFFFAOYSA-N 201.653 1.602 0 1 BDAF CN1CC[C@@]2(C)c3cc(O)ccc3O[C@H]2C1 96927292 INCFQRUWTDRKPR-STQMWFEESA-N 219.284 1.746 0 1 BDAF N[C@H](Cc1cscn1)c1nc2cnncc2[nH]1 587029241 LOONZHBKENUJFT-SSDOTTSWSA-N 246.299 1.052 0 1 BDAF COc1nccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587245870 AAFWZYIQNGTWBV-JGVFFNPUSA-N 232.287 1.561 0 1 BDAF COc1nccc2nc(CC3CC3)[nH]c12 587958711 GLPNYRIBDIBQQD-UHFFFAOYSA-N 203.245 1.919 0 1 BDAF O=c1[nH]cnc(-c2ccc(F)cc2)c1O 146776231 XFMNRFOMCCVETC-UHFFFAOYSA-N 206.176 1.282 0 1 BDAF CN1CCN=C1Cc1ccc(Cl)nc1 13487904 SMCCSNGTFWLKIS-UHFFFAOYSA-N 209.680 1.621 0 1 BDAF CCCCC(=O)[PH](O)(O)[C@H](N)CC(C)C 169719884 CMFQMTFHVQLLEM-VIFPVBQESA-N 237.280 1.599 0 1 BDAF C1=C[C@@H]2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)[C@@H]23 1911576318 LYVMHRWIGJOSBM-UKTARXLSSA-N 230.355 1.803 0 1 BDAF CNC(=O)C[C@H]1C(=O)N(c2ccccc2)C[C@@H]1C 61923312 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0 1 BDAF C/C=C(\NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)C(=O)O 100695893 FDXHPMYOSKRXDT-IFBAODSISA-N 223.272 1.527 0 1 BDAF O=c1[nH]c2c(n3ccnc13)Cc1ccc(F)cc1-2 27655011 KYIALYPGPNJHGQ-UHFFFAOYSA-N 241.225 1.733 0 1 BDAF C[C@H](O)C1=CCN(NC(=O)c2ccccc2)CC1 26015745 SVPSVHHKRKXUQC-NSHDSACASA-N 246.310 1.344 0 1 BDAF CCc1nn(C)c(-c2nnc(O)o2)c1Cl 38976385 HOGLDPOKUPTTQI-UHFFFAOYSA-N 228.639 1.392 0 1 BDAF CCCC[C@H](NC=O)C(=O)Oc1ccccc1 87528579 RGPLUBPFKIQRDZ-LBPRGKRZSA-N 235.283 1.897 0 1 BDAF in-vitro NC1=N[C@@H](CCc2ccc(F)cc2F)CO1 149091182 MKTWQYHBOHXAGW-VIFPVBQESA-N 226.226 1.611 0 1 BDAF C[C@H]1CCC[C@@]2(CC[C@@H](O)[C@@H](C)O2)O1 232406398 FHLZKMYUVAGRFB-LNFKQOIKSA-N 200.278 1.832 0 1 BDAF C=C1Nc2ccccc2C(=O)N1CCCC(=O)O 957725144 FCYLXYRRHVNWSH-UHFFFAOYSA-N 246.266 1.890 0 1 BDAF O=C1NC(=O)[C@@]2(CCC[C@H]3CCCC[C@@H]32)N1 5202729 AZRUBTVRWBQDIJ-PTRXPTGYSA-N 222.288 1.555 0 1 BDAF C[C@](O)(C(=O)NC1CCCCC1)C(F)(F)F 13557239 PRSBFZYLDPYLPY-VIFPVBQESA-N 239.237 1.749 0 1 BDAF COc1ccc(C2=NNC(=O)C[C@@H]2C)cc1OC 13863429 UPMMDJIWRGVHSR-QMMMGPOBSA-N 248.282 1.564 0 1 BDAF Cc1noc(C)c1-c1cncnc1-n1ccnc1 4239438 PMDKFYBEHQTEIN-UHFFFAOYSA-N 241.254 1.934 0 1 BDAF COc1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1 101020696 IJGXBJUJDSODSN-ONGXEEELSA-N 203.285 1.944 0 1 BDAF C[C@@H]1CCC[C@@]2(CC[C@@H](CCO)O2)O1 2356681184 KKJHWEMHHKNDAU-OUAUKWLOSA-N 200.278 1.833 0 1 BDAF O=C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1 238772919 RYLSVBDVGRSVHE-GBOPCIDUSA-N 248.370 1.524 0 1 BDAF NC(=O)CCc1c[nH]c2c(F)cccc12 95603624 ITOJDOQGJOJVRM-UHFFFAOYSA-N 206.220 1.725 0 1 BDAF Cc1ccnc2[nH]c(C[S@@](=O)CC3CC3)nc12 586958985 KUGIINUGVPQUNY-KRWDZBQOSA-N 249.339 1.925 0 1 BDAF COc1cccc(COC(=O)c2cn[nH]c2)c1 1857609656 FPKSPQNXHHFSNA-UHFFFAOYSA-N 232.239 1.775 0 1 BDAF CNC(=O)Nn1c(SC)nc2ccccc21 13219171 KLJBHHNXLGZCQM-UHFFFAOYSA-N 236.300 1.641 0 1 BDAF COc1ccc(CC(OC)OC)cc1OC 13339679 ZCGVVQPQXLHSRF-UHFFFAOYSA-N 226.272 1.865 0 1 BDAF CCCc1noc(C2=CCCN(C)C2)n1 13820159 ATQIYBQDCBYLTF-UHFFFAOYSA-N 207.277 1.741 0 1 BDAF CC(C)Cc1ccccc1S(N)(=O)=O 15952024 YGRSOJAHZFDDCN-UHFFFAOYSA-N 213.302 1.533 0 3 BDAF CCN1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 169309671 PDGVEKQRRLWLAS-BFHYXJOUSA-N 220.360 1.836 0 1 BDAF Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(F)cc1 169319982 XYGRRLYVLKIKIY-UHFFFAOYSA-N 233.246 1.577 0 1 BDAF c1cncc(N2CC[C@]3(C2)C2CCN3CC2)c1 3937375 LIWBYJGLHCGRCM-AWEZNQCLSA-N 229.327 1.756 0 1 BDAF COC(=O)Nc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100011394 VEMSBPBTPDEDKU-AXFHLTTASA-N 247.298 1.868 0 1 BDAF CCC(=O)NC1=N[C@H](c2ccccc2)CN1 27718387 ZQUFLFOYRQRRCD-JTQLQIEISA-N 217.272 1.213 0 1 BDAF CCOC(=O)/C=C(\C)OC(=O)N(C)C 103195151 OVBJSOPWEWKAJJ-VOTSOKGWSA-N 201.222 1.152 0 1 BDAF CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O 28711727 VXYZSJHPWNYHBZ-YNFQOJQRSA-N 205.257 1.204 0 1 BDAF Nc1ncnc2c1C(=O)Nc1ccccc1N2 63540142 NKZVCOXZDFTYPG-UHFFFAOYSA-N 227.227 1.368 0 1 BDAF O=c1c(Cl)ccc2n1C[C@H]1CNC[C@@H]2C1 26166254 NBGMTBMAENFSAW-SFYZADRCSA-N 224.691 1.208 0 1 BDAF COC(=O)Cc1nc2ccc(C)cc2oc1=O 64528515 JTJOHXRBKVUVMH-UHFFFAOYSA-N 233.223 1.212 0 1 BDAF NC(=O)c1cccc2[nH]c([C@@H]3CCCNC3)nc12 33963123 JNAJEIQVMLOVDR-MRVPVSSYSA-N 244.298 1.129 0 1 BDAF CC[C@H](C)OC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 254194053 WZTMXURDBJHVLQ-CHHOWFRJSA-N 242.271 1.206 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccc(C(=O)O)cc2[nH]1 587124914 PRTFCVQQLVDJFP-SSDLBLMSSA-N 237.234 1.619 0 1 BDAF Cc1cc(F)c2[nH]c(C[C@@H](C)O)nc2c1 586890357 IQXZAISOPOPNGR-SSDOTTSWSA-N 208.236 1.934 0 1 BDAF COC(=O)[C@@H]1CC=C[C@H](C)[C@H]1C(=O)OC 5218085 UDBQYTMLNSEJBB-DJLDLDEBSA-N 212.245 1.161 0 1 BDAF CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 17039694 KWALYTWHIXOPEE-UHFFFAOYSA-N 245.330 1.435 0 1 BDAF O=[N+]([O-])c1ccc([S@](=O)C(F)F)cc1 33573621 SZZOZPDFOUCTOX-CQSZACIVSA-N 221.184 1.925 0 1 BDAF Cc1ccc(NC2=NC(N)=NC(C)(C)N2)c(C)c1 203679 NQJQEULHFGWWAH-UHFFFAOYSA-N 245.330 1.725 0 1 BDAF CC(C)CC(=O)NC(=S)Nc1ccccn1 1000663 GAKJCCOFLWOLNH-UHFFFAOYSA-N 237.328 1.941 0 3 BDAF COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C 53059282 QFHMLRWKLHONAO-CYBMUJFWSA-N 246.310 1.814 0 1 BDAF C[n+]1ccn(/C=C/c2ccc(O)cc2)c1 26386099 TTZJUISRTQGXBX-VOTSOKGWSA-O 201.249 1.646 0 1 BDAF COc1cc(=O)oc([C@H](C)[C@@H](C)O)c1C 2356717507 AENOIAKWMWASSC-HTRCEHHLSA-N 212.245 1.441 0 1 BDAF O=S(=O)(O)CC=Cc1ccc(O)cc1 2356871437 YBBRHYMDGRSKCR-UHFFFAOYSA-N 214.242 1.293 0 1 BDAF CN1[C@H]2C[C@@H]1CN(c1ccc(Cl)nc1)C2 40894983 ADHHRRUNCOLIPU-AOOOYVTPSA-N 223.707 1.628 0 1 BDAF CC[C@@H](NC(=O)c1ccoc1C)C1CC(O)C1 230509887 PYGSUWKYJHZYEQ-RTYFJBAXSA-N 237.299 1.867 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cc[nH]c(=N)c2[nH]1 586890016 PETLEKXCSWHJCC-LLVKDONJSA-N 220.276 1.234 0 1 BDAF N[C@]1(c2nc3cc4cn[nH]c4cc3[nH]2)CCOC1 587248502 RGOJYIFOCIPNIP-GFCCVEGCSA-N 243.270 1.014 0 1 BDAF O=C(O)/C=C/C=C/c1nc2ncc(F)cc2[nH]1 587968743 PAQLXFPGPMIBDK-ZPUQHVIOSA-N 233.202 1.751 0 1 BDAF CO[C@H](C)CCOCN1C=CN(C)/C1=C\N=O 209131076 SYNSRPRFYOYMKQ-MXBGMFSPSA-N 241.291 1.669 0 1 BDAF CC[C@H](O)[C@@H]1C[C@H](CC=CC(=O)O)CO1 2356462931 JWXVXVPNKJNCSL-GUBZILKMSA-N 214.261 1.193 0 1 BDAF C[C@H](O)[C@H](O)C=CC=Cc1cccc(O)c1C=O 2356376544 UPAHLPUINKDRNK-GXFFZTMASA-N 248.278 1.516 0 1 BDAF COc1ccc(O[P@](=O)(O)C(=O)O)cc1 3653719 MNLGQNVSBMBKQH-UHFFFAOYSA-N 232.128 1.937 0 1 BDAF CCOC1=CC(C(F)(F)F)=CN/C1=C(/N)N=O 104018519 CUTWZPRKDMJKQT-FPLPWBNLSA-N 249.192 1.850 0 3 BDAF COc1ccc([C@@H]2C[C@]23NC(=O)N(C)C3=O)cc1 64475080 ZRCQPLOSTVNRRD-GWCFXTLKSA-N 246.266 1.103 0 1 BDAF O=C1CC[C@](O)(c2cccc(C(F)(F)F)c2)N1 26831239 AVRJMHGSIAZZQT-JTQLQIEISA-N 245.200 1.761 0 1 BDAF C=CC=C[C@]1(C)C[C@H](C(=O)C[C@@H](C)O)C(=O)O1 2356706014 NYXBCEPIKAHGDK-GIPNMCIBSA-N 238.283 1.390 0 1 BDAF Cn1c(/C=C/C(=O)O)ccc1Cn1ccnc1 27987769 MAORBFCCJHJVGK-SNAWJCMRSA-N 231.255 1.368 0 1 BDAF C[C@@]12CCC[C@H]3C[C@]1(C)[C@@](O)(CO)C[C@H]32 85545682 QTTGJLWDBLBXEW-PPCPHDFISA-N 210.317 1.946 0 1 BDAF biogenic,in-vitro Nc1nnc2cc(-c3cccc(O)c3)ccc2n1 40575826 WCBDDBSMIBIXTG-UHFFFAOYSA-N 238.250 1.980 0 1 BDAF in-vivo CC(C)=CC[C@@]1(C(=O)O)C=C(CO)C[C@@H]1O 197923071 UUMWBQSWKYTAJH-CMPLNLGQSA-N 226.272 1.097 0 1 BDAF CC(C)[C@@H](c1nc2cc(N)c(N)cc2[nH]1)N(C)C 587198213 BVRRANFSISGUNL-LBPRGKRZSA-N 247.346 1.986 0 1 BDAF O=C(NC1CCCCCC1)P(=O)(O)O 13561092 PZCAQCXIXVTXSS-UHFFFAOYSA-N 221.193 1.597 0 1 BDAF Cc1cc(-c2ccco2)n(CC(=O)O)n1 3958397 UMDZTGHCPRKPMV-UHFFFAOYSA-N 206.201 1.536 0 3 BDAF COC1=C[C@H]2OC(=O)C=C[C@@H]2C=C1OC 2356676041 LXSMPRAHGIBJFU-HTQZYQBOSA-N 208.213 1.158 0 1 BDAF CCCC[C@@H]1CNC(=O)C(=O)N1CCCC 199199842 CLBJMHAZOIJENM-SNVBAGLBSA-N 226.320 1.304 0 3 BDAF COc1cc(C(C)=O)c(C(=O)C[C@H](C)O)o1 238772477 SRPQMAMCLJLGNB-LURJTMIESA-N 226.228 1.444 0 1 BDAF N=C(NCc1ccccc1)NC(=O)N1CCCC1 473153288 ZWLICAMIQBGGSK-UHFFFAOYSA-N 246.314 1.516 0 1 BDAF C[C@H](CCc1nc2ncc[nH]c-2n1)CC(=O)O 587963244 REFLLACATUFVJI-SSDOTTSWSA-N 234.259 1.348 0 1 BDAF Cc1ccc2nc(Cc3ccc(=N)[nH]c3)[nH]c2n1 587253731 CYBCXVBAKKUQPX-UHFFFAOYSA-N 239.282 1.665 0 1 BDAF CC1(C)[C@@H]2Cc3cc4c(O)nc(O)nc4nc3[C@H]21 587560900 BIQLCOALCCUMRT-SFYZADRCSA-N 243.266 1.732 0 1 BDAF O=C(O)c1cc(O)cc(-n2c(O)ccc2O)c1 587927526 VMIWGGSWEKXTME-UHFFFAOYSA-N 235.195 1.292 0 1 BDAF C=CC(=O)N1CCN(C(=O)OC)c2ccccc21 1857613808 AREGOFXWITZLTL-UHFFFAOYSA-N 246.266 1.792 0 1 BDAF c1[nH]nc2c1CC[C@H]1c3n[nH]cc3CC[C@H]21 5117003 RTMZVYUACSCNRL-AOOOYVTPSA-N 214.272 1.893 0 1 BDAF Cc1cc([C@H]2C[C@@H](O)[C@@H](CO)O2)c(F)cc1F 17254468 VZSIWTWOIQVYAZ-IJLUTSLNSA-N 244.237 1.456 0 1 BDAF O=C(O)CCc1cc(C(=O)O)nc2ccccc12 13454930 JFSBHXRYWNSQDH-UHFFFAOYSA-N 245.234 1.950 0 1 BDAF O=C1NC(=O)[C@]2(CCCCCc3ccccc32)N1 13761056 AUBAYPLFULVCMA-CQSZACIVSA-N 244.294 1.838 0 1 BDAF NC[C@H]1C[C@]1(C(=O)N1CCCC1)c1ccccc1 26966748 WDLBUKLHPSKQTF-HIFRSBDPSA-N 244.338 1.525 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28526157 BYKPIBZUEKZONO-ZJUUUORDSA-N 216.284 1.819 0 1 BDAF c1cc2oc(N3CCN4CCC3CC4)nc2cn1 45390158 CEKDIBLPETYROS-UHFFFAOYSA-N 244.298 1.507 0 1 BDAF CC(=O)SC[C@H](CCCCCN)C(=O)O 95556027 AFSFNKKPRPMFHO-VIFPVBQESA-N 233.333 1.486 0 1 BDAF COc1ccc2c(c1O)CO[C@@H](C)C2=O 95558120 JEIXQVSXGQIXPF-LURJTMIESA-N 208.213 1.502 0 1 BDAF Clc1cc(N2C[C@H]3C[C@H]2CN3)cnc1Cl 253673852 BOSZMFMAQZTFGS-RQJHMYQMSA-N 244.125 1.939 0 1 BDAF COc1cc2nc([C@](C)(O)C(C)C)[nH]c2cn1 586889300 MEXGSPQWKFTEEW-GFCCVEGCSA-N 235.287 1.830 0 1 BDAF CC(C)(C)[C@H](N)c1nc2ccc(C(=N)N)cc2[nH]1 587259588 WVDJVAUJHOBLOC-SNVBAGLBSA-N 245.330 1.893 0 1 BDAF O=C1NC2(CCCC2)[C@H]2CCCC[C@]12O 1619830 GMYKAIZHDQPSLL-BXKDBHETSA-N 209.289 1.350 0 1 BDAF C[P@](=O)(O)c1ccc2c(N)nccc2c1 28391222 MINMGWKCMNLKCV-UHFFFAOYSA-N 222.184 1.343 0 1 BDAF COc1ccc2ccn(CCNC(C)=O)c2n1 71317350 GPYJQMJXDIABBK-UHFFFAOYSA-N 233.271 1.181 0 1 BDAF CC[C@@H](C)C=CC=CC(=O)OC[C@@H](O)CO 2356541795 NOGDBKGCSWHQHI-MNOVXSKESA-N 228.288 1.041 0 1 BDAF COc1nc(Nc2cccc(C)c2)nc(OC)n1 45194925 OPGQUJHJHQYVPP-UHFFFAOYSA-N 246.270 1.941 0 1 BDAF CC[C@@H](C)/C=C/C=C/C[C@@]1(O)C=CC(=O)N1 197390667 HVVADVLOAKGEQK-HUEHMFMESA-N 221.300 1.910 0 1 BDAF O=c1[nH]c(-c2ccccc2)cc2c1ccc[n+]2[O-] 146112500 FYBULYBSLJGSJJ-UHFFFAOYSA-N 238.246 1.829 0 1 BDAF CC1(C)OC(=O)N[C@H]1[C@H]1CC[C@H](N)CC1 958575142 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243.314 1.505 0 1 BDAF CC1=[N+]([O-])c2ccccc2N2CCCN=C12 40865877 JWXWGCPIAOXATE-UHFFFAOYSA-N 215.256 1.912 0 1 BDAF OC[C@@H]1C=C[C@@H](n2cnc3c(=S)[nH]cnc32)C1 49627195 KPOLRAAYAVQISJ-HTQZYQBOSA-N 248.311 1.598 0 1 BDAF COc1cc(O)c2c(c1)[C@H](O)[C@@H](OC)CC2=O 95558669 XSOJIFIVOUGYKW-JQWIXIFHSA-N 238.239 1.036 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CO1)O2 587414005 UZJAZNCHXVLXQJ-YPMHNXCESA-N 233.267 1.700 0 1 BDAF CC(=O)c1ccc(OCC2=NCCO2)cc1 1772647779 NQRUJARXUDCLNX-UHFFFAOYSA-N 219.240 1.697 0 1 BDAF COc1ccc2[nH]cc3c2c1CC(=O)NCC3 13762978 DDMXCPYEOGSCAX-UHFFFAOYSA-N 230.267 1.391 0 1 BDAF CN(C)C(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2C 26567238 ZBNZUHHNXBZXSS-KXUCPTDWSA-N 212.293 1.310 0 1 BDAF C=Cc1c(-c2ccncc2)nn(C)c(=O)c1N 28710299 ADHNCUQSOUBCSK-UHFFFAOYSA-N 228.255 1.068 0 1 BDAF C[n+]1cccc2c1CC[C@@H]1CC[C@@H](O)C[C@H]21 40447569 WKJSEVFCXKUIJJ-LOWVWBTDSA-N 218.320 1.702 0 1 BDAF Cc1nn(-c2ccc(F)cc2)cc1-c1nnn[nH]1 96938407 WMLQTOXBNXSJHG-UHFFFAOYSA-N 244.233 1.500 0 1 BDAF CC(C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1 98208906 RHCZPSYTFNEZBK-UONOGXRCSA-N 236.359 1.163 0 1 BDAF in-vitro Cc1nn(C)c(-c2cccs2)c1[N+](=O)NC#N 377836346 YAFDYVJRAWZENX-UHFFFAOYSA-N 248.291 1.853 0 1 BDAF CC(C)Nc1nc(CN)ncc1OC(C)C 198565087 QOTDWHUVMACREX-UHFFFAOYSA-N 224.308 1.543 0 1 BDAF CC(C)N[C@H](C)[C@@H](O)COc1ccccc1 169319852 HMPHEDPUQHQOQO-YPMHNXCESA-N 223.316 1.813 0 1 BDAF O=C(NC1CC1)C1[C@@H]2[C@@H]1[C@@H]1C3CC4[C@H]1[C@@H]4[C@H]32 169356337 XUHHGPGOEJXCPW-XTTSEZRZSA-N 215.296 1.269 0 1 BDAF C1=C(c2cnccn2)[C@@H]2CC[C@@H](CC1)N2 101210752 OUIUWJZTMGVMCX-KOLCDFICSA-N 201.273 1.774 0 1 BDAF NS(=O)(=O)OC[C@@]12CCCC[C@@H]1CCC2 28764296 XGSYQAIDAIGPPV-ZJUUUORDSA-N 233.333 1.567 0 1 BDAF CCCN1CC(=O)N(C)c2ccccc2C1=O 28818456 DDDPKZDJQZIXOB-UHFFFAOYSA-N 232.283 1.515 0 1 BDAF COc1ccc(C[C@@H]2CCC(=O)O2)cc1O 28131858 CEZQHDADSGTTOP-VIFPVBQESA-N 222.240 1.649 0 1 BDAF CC=C(C=C(C)CC[C@H](O)[C@@H](C)C(N)=O)CO 2356516109 LNSBFHJMWYVCRZ-PWSUYJOCSA-N 241.331 1.134 0 1 BDAF O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12 96907548 UMHOHNRDOOBXDJ-SNVBAGLBSA-N 236.702 1.310 0 1 BDAF OC[C@@H]1[C@@H](/C=C/c2ccoc2)ON2CCC[C@H]12 254239054 WSCBDIITFNPYBC-PZQWPYDESA-N 235.283 1.680 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2c(C)nccc2[nH]1 587235616 OWQODNJEBRMLBL-SFYZADRCSA-N 230.271 1.116 0 1 BDAF CCC(=O)Cc1nc2nc(O)nc(O)c2cc1C 587560510 CSFNTJKASCJAJG-UHFFFAOYSA-N 247.254 1.266 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587124302 MUXWGLKIUKNGQC-ALFREKQPSA-N 249.249 1.503 0 1 BDAF NC(=O)c1c(-c2ccc(N)cc2)nsc1N 145681195 MTVBLZKFCSNXFC-UHFFFAOYSA-N 234.284 1.073 0 1 BDAF CN(C)C[C@]1(C)NCCc2nc3ccccn3c21 962981224 FJOTZLGDORAWBL-AWEZNQCLSA-N 244.342 1.257 0 1 BDAF COc1cc(=O)oc(/C=C/C=C/C(=O)O)c1C 13397902 ISQQPILYSRJHBC-GGWOSOGESA-N 236.223 1.611 0 1 BDAF [C-]#[N+]c1coc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)c1 169711292 OSJIDFLDLQNOCY-UWVGGRQHSA-N 245.282 1.512 0 1 BDAF O=C1CCC[C@@H]2[C@@H]3CCCN4C=CC[C@@H](CN12)[C@@H]34 2356330684 OKZPFZGVUCGEOT-XPCVCDNBSA-N 246.354 1.995 0 1 BDAF CCCC=CC=CC=C[C@@H]1OCC[C@H](O)[C@@H]1O 2356334181 AVLDYOYSUDIRTQ-IHRRRGAJSA-N 238.327 1.966 0 1 BDAF Nc1ccc([125I])cc1 102088784 VLVCDUSVTXIWGW-SPNOHOMGSA-N 217.026 1.873 0 1 BDAF c1cncc(NCCCN[C@H]2CCSC2)c1 65527823 DHHRRUZVHXVICL-LBPRGKRZSA-N 237.372 1.979 0 1 BDAF CN(C)CCCCS(=O)(=O)c1ccccc1 96941617 KLBRGLVZUYRZJS-UHFFFAOYSA-N 241.356 1.802 0 1 BDAF N=C(N)N1C[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@H]34)[C@H]2C1 261072645 AJDZTUGYPRLAMM-XBJGVBRDSA-N 205.305 1.104 0 1 BDAF COC(=O)[C@@H]1C/C(=C/N(C)C)C(SC)=N1 377841000 XYWJCBNSRQRFDH-UAPHAKCISA-N 228.317 1.139 0 1 BDAF CN(C)C(=O)Cc1nc2cncc(Cl)c2[nH]1 587197249 NADWVRDGGMZHHG-UHFFFAOYSA-N 238.678 1.242 0 1 BDAF CC(C)OCCc1ccc2c(O)nc(O)nc2n1 587556558 WHMHJRAAMHOCCD-UHFFFAOYSA-N 249.270 1.404 0 1 BDAF CC[C@]1(C)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586886367 BOFXHCYLCAKQBG-UPONEAKYSA-N 217.276 1.621 0 1 BDAF CN(C)c1ccc2c(N)c(O)n(C)c2c1 957968186 XGYJLZXMXXHEEA-UHFFFAOYSA-N 205.261 1.532 0 1 BDAF COc1ccccc1C1=C[C@](C)(C(=O)O)ON1 958574769 CYKLMYKQLYVHKR-GFCCVEGCSA-N 235.239 1.414 0 1 BDAF CC=C(C)C(=O)OC[C@H]1CCN2CCC[C@H]12 2356382144 NWPCVTQQFKZNSF-VXGBXAGGSA-N 223.316 1.980 0 1 BDAF CCn1nc(C)c2c1C1=NCCN1C(C)=N2 100920368 MYAFETNELZKADZ-UHFFFAOYSA-N 217.276 1.337 0 1 BDAF Cc1c[nH]c2c1[C@]13C[C@@H]1CN=C3C=C2O 100952795 QSFXGJYFTIJQFP-JMCQJSRRSA-N 200.241 1.948 0 1 BDAF CN[C@@H]1CCN(c2ccnc(NC(C)C)c2)C1 114699349 BVMYJSFGALTWOF-LLVKDONJSA-N 234.347 1.700 0 1 BDAF CC[C@@H](C(N)=O)N1C[C@H](c2ccccc2)CC1=O 34028132 ZEAKEAASAZSKIE-NEPJUHHUSA-N 246.310 1.266 0 1 BDAF CCNC(=O)NCC[C@@H](O)c1ccccc1N 653856852 OTPOCUKTIKRWEM-LLVKDONJSA-N 237.303 1.011 0 1 BDAF Cc1c(F)ccc2nc(CC(=O)N(C)C)[nH]c12 587196934 CZNGBOJZLAEOIY-UHFFFAOYSA-N 235.262 1.641 0 1 BDAF Nc1ncc(Cl)nc1-c1nc2cncnc2[nH]1 587088197 UWXCUWRSYFSCTO-UHFFFAOYSA-N 247.649 1.046 0 1 BDAF COCC(=O)Cc1nc2ccc(F)c(F)c2[nH]1 587563998 ZYSIPUDWUGQVSH-UHFFFAOYSA-N 240.209 1.599 0 1 BDAF Cc1nc2nc(O)nc(O)c2cc1[C@@H]1CCOC1 587562584 GLUKZFDIBABSCD-SSDOTTSWSA-N 247.254 1.248 0 1 BDAF N[C@@H](CCn1cnc2ccccc21)N=O 957968192 ZIZWDAFVFOROTG-SNVBAGLBSA-N 204.233 1.478 0 1 BDAF Cc1cccc(OCC(=O)C2(O)CCC2)c1 1857761932 BADLOSYCDSKBJL-UHFFFAOYSA-N 220.268 1.858 0 1 BDAF CCC[C@H](O)CC=C[C@H](O)CCCC(=O)OC 2356376401 SLUGLMGEKXEJJI-RYUDHWBXSA-N 244.331 1.798 0 1 BDAF O=C1OC[C@H]2CCNCc3ccc(F)cc3N12 2356289867 BVUUVXNAZNBQAY-SNVBAGLBSA-N 236.246 1.644 0 1 BDAF Cc1cc(N)cc2nc(NC(C)C)oc(=O)c12 27546391 ADIOVGWIANADRA-UHFFFAOYSA-N 233.271 1.899 0 1 BDAF CN[C@H]1CCN(c2cnnc(NCC(C)C)c2)C1 116600475 UDERFTNWMWSEFW-NSHDSACASA-N 249.362 1.343 0 1 BDAF COc1ccc(N2CCCC(=O)N2)cc1 28767819 PCITWLGFJRGOSA-UHFFFAOYSA-N 206.245 1.327 0 1 BDAF CN=c1oc2ccc(Cl)cc2cc1C(N)=O 263592317 ZQVQVCIESBSWTQ-UHFFFAOYSA-N 236.658 1.716 0 3 BDAF O=C1C[C@@H](Sc2ccc(F)cc2F)N1 299870991 XKNFPHKBJRWVPE-SECBINFHSA-N 215.224 1.903 0 1 BDAF O=C(O)C(=O)Cc1cnc2cccc3c2c1CC3 587215319 LLDLHILTUSZXEJ-UHFFFAOYSA-N 241.246 1.530 0 1 BDAF C[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](O[N+](=O)[O-])(C3)C2 1857652863 YLZZKUDYYNVFGQ-LNFKQOIKSA-N 226.276 1.635 0 1 BDAF COc1cc2c(cc1O)CN1C(=O)OC[C@H]1C2 1772588989 SJIKWWNJSSFFTI-SECBINFHSA-N 235.239 1.278 0 1 BDAF COC(=O)c1ccc(O)c2c1C[C@H](C)OC2=O 13460756 DNZSCKMZMWYBGM-LURJTMIESA-N 236.223 1.280 0 1 BDAF O=C1C=C[C@@]2(C[C@H](O)[C@@H](c3ccccc3)O2)O1 14931190 HQBGZDWOMDYFLH-CYZMBNFOSA-N 232.235 1.318 0 1 BDAF CC(=O)[C@H]1[C@@H](c2ccccc2)OC=C[C@H]1O 27179101 RACPWKCQWHNSNY-JHJVBQTASA-N 218.252 1.838 0 1 BDAF COc1ccc2ncc(N3CCNCC3)nc2c1 25965028 GEEJOLWDJAVXGB-UHFFFAOYSA-N 244.298 1.048 0 1 BDAF Nc1cccc(-c2n[nH]c3ncnc(N)c23)c1 64503408 VKOYIBJFFMYOHB-UHFFFAOYSA-N 226.243 1.184 0 1 BDAF CN(C)C(=O)OC1=C[C@H]2CC[C@@H](C1)N2C 31905013 RTYZIDURQOZQMO-BDAKNGLRSA-N 210.277 1.435 0 1 BDAF CCCN1CCN(c2cccc(C(N)=O)c2)CC1 40379109 LCOABFVMTQWSFG-UHFFFAOYSA-N 247.342 1.318 0 1 BDAF O=C(O)c1cn(-c2ccccc2)cc(O)c1=O 653889502 GBWOICZSNHSKCR-UHFFFAOYSA-N 231.207 1.241 0 1 BDAF Oc1nnc(SCc2ccccc2)nc1O 653728666 HDNJAEWUEMUHPD-UHFFFAOYSA-N 235.268 1.575 0 1 BDAF COc1cncc(N)c1-c1nc2cnncc2[nH]1 587254705 VOWGSYXKKNBVRF-UHFFFAOYSA-N 242.242 1.006 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(C)nc(C)cc2[nH]1 587236198 UMABBUUABFBGHU-IUCAKERBSA-N 244.298 1.424 0 1 BDAF COc1cc2nc([C@@H](N)[C@@H](C)F)[nH]c2cn1 587123491 KEEIXMYEGUJBHQ-ANLVUFKYSA-N 224.239 1.324 0 1 BDAF O=C1c2cccnc2[C@@H](O)N1Cc1ccco1 4101337 FONJHOMYVYFFKB-GFCCVEGCSA-N 230.223 1.322 0 3 BDAF COc1cc(OC)c(C(C)=O)c(C(=O)O)c1 28821233 PJWOSKAZPJQPNC-UHFFFAOYSA-N 224.212 1.605 0 1 BDAF Fc1cccc(-n2cc(C3=NCCN3)cn2)c1 73195632 JDXRXUIYVPDJKR-UHFFFAOYSA-N 230.246 1.361 0 1 BDAF c1cc2nc(N3CCN4CCC3CC4)oc2cn1 45356506 AJMDHGFXFDUETC-UHFFFAOYSA-N 244.298 1.507 0 1 BDAF N[C@@H](N=O)c1cccn1-c1nccs1 958048835 HSWSUJNOPBFFHQ-ZETCQYMHSA-N 208.246 1.658 0 1 BDAF N[C@H](N=O)[C@H]1CN(C2CCCCC2)CCO1 957731272 GAVBUYTUGCNIRW-GHMZBOCLSA-N 227.308 1.071 0 1 BDAF O=P(O)(O)[C@@H](CO)CCc1ccccc1 1772590261 CXHZFRQAZQQARC-SNVBAGLBSA-N 230.200 1.158 0 1 BDAF C[C@H]1Nc2ccccc2[C@@]2(CCN(C)C2=O)O1 15147456 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CCCC[C@@H]1OC(=O)[C@H]2[C@@H]1OC(=O)[C@@H]2C 34597413 AKGDZWRMFDLKFE-BZNPZCIMSA-N 212.245 1.280 0 1 BDAF in-vitro CC(C)[C@H]1CCc2nc(N)nc(N)c2C1 45196218 CZWNNDJGHVCYIE-ZETCQYMHSA-N 206.293 1.402 0 1 BDAF CC(C)CN1CC[C@H]2[C@@H]1CCN2C(=O)N(C)C 299842590 UGKZHXUBRSWFNB-RYUDHWBXSA-N 239.363 1.473 0 1 BDAF CCNC(=O)NCC[C@H](O)c1ccccc1N 653856853 OTPOCUKTIKRWEM-NSHDSACASA-N 237.303 1.011 0 1 BDAF N=c1ccc(Cc2nc3ccnc(O)c3[nH]2)c[nH]1 587255132 ZBTHWEISLGKDKV-UHFFFAOYSA-N 241.254 1.062 0 1 BDAF N=c1[nH]cc2nc(/C=C\c3ccsc3)nc-2[nH]1 587026316 SYMPZBKGJARVAX-UPHRSURJSA-N 243.295 1.949 0 1 BDAF CC[C@H](C)[C@H]1CNC(=N)N1CCc1cccnc1 1772617130 XALZLQWBCKCGBZ-WCQYABFASA-N 246.358 1.879 0 1 BDAF COc1cc2c(c(O)c1C)C(=O)CC[C@@H]2O 13480574 ZDFOMFPCBOUZSD-QMMMGPOBSA-N 222.240 1.719 0 1 BDAF CC(C)(C)[C@H]1CNC(Nc2cccnc2)=N1 13724902 GACGRDCREYADIZ-SNVBAGLBSA-N 218.304 1.867 0 1 BDAF CCCCc1noc([C@H]2CN=CNC2)n1 13826328 NLFQGUDLFRPBCQ-UHFFFAOYSA-N 208.265 1.127 0 1 BDAF C[C@@H]1O[C@@]2(CCC[C@@H](C)O2)CC[C@@H]1O 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Nc1nc(N)c2c(n1)CC[C@@H](C[C@H]1CCCO1)C2 5848785 MPOFXJDDRWTNRP-DTWKUNHWSA-N 248.330 1.315 0 1 BDAF CC(=O)N(C)[C@@H](C)C(=O)NCc1ccccc1 26727295 OZIIQWNYJOLPPF-JTQLQIEISA-N 234.299 1.170 0 1 BDAF COC(=O)[C@@H]1O[C@H]1CCCc1ccccc1 40639566 CZNMTYQSNGSMFE-NWDGAFQWSA-N 220.268 1.950 0 1 BDAF CNC(=O)c1nnn(C2CCCCC2)c1S 1650643 WVRPSKWPDHHUQP-UHFFFAOYSA-N 240.332 1.432 0 1 BDAF CN(C1CCCCC1)[C@@H]1CCNC(=O)C1 1911574408 XUHAQJIIISMOCR-LLVKDONJSA-N 210.321 1.530 0 1 BDAF CCOC(=O)/C(=C/SC(C)=O)OC(C)=O 28825348 JITJGECMQQPWJY-YVMONPNESA-N 232.257 1.234 0 1 BDAF CCCN1CCO[C@@H]2c3cccc(O)c3OC[C@@H]21 26279836 PQZVZHFVFJNYNL-WCQYABFASA-N 249.310 1.937 0 1 BDAF CNc1ncc([S@@](=O)c2ccccn2)s1 26503041 FGAJHEWDCGBHKX-OAHLLOKOSA-N 239.325 1.747 0 1 BDAF COC(=O)C1=C[C@H]2CCC[C@@]1(O)[C@@H](C(C)=O)C2 102958930 SNDQMKAHNIJHJE-OPQQBVKSSA-N 238.283 1.226 0 1 BDAF C[C@H]1N[C@H](C(N)=O)Cc2c1[nH]c1ccccc21 34626455 XWYMFHZVMLAUFW-HQJQHLMTSA-N 229.283 1.229 0 1 BDAF COc1ncccc1OC[C@@H]1CCCN1C 147440495 DSISHIILOUXUEA-JTQLQIEISA-N 222.288 1.563 0 1 BDAF Cc1nccn1CCC(=O)Nc1cccc(O)c1 98085389 XARRGEATYHLHPR-UHFFFAOYSA-N 245.282 1.926 0 1 BDAF C[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](Sc2ccccc2)O1 95921611 CPLHPMJQEAMSCN-HJQYOEGKSA-N 240.324 1.635 0 1 BDAF CC=CCNC(=O)OCCCc1cnc[nH]1 1857622747 XGTMAMLGAGPZOD-UHFFFAOYSA-N 223.276 1.645 0 1 BDAF CCOC(=O)c1cc(C2=C[C@@H]3CC[C@@H]2N3)on1 102896530 GRJVDTFANVTLDV-CBAPKCEASA-N 234.255 1.369 0 1 BDAF COC1=C(C)O[C@H]2OC(C)=CC([C@@H](C)O)=C12 2356593982 CZCLDUKCZJEPOA-JMCQJSRRSA-N 224.256 1.832 0 1 BDAF CC[C@H](O)[C@H](C)[C@H](O)[C@@]1(C)C[C@@H](C)C(=O)O1 2356771115 QKUJJZCQQUIMAA-UWKFXHKCSA-N 230.304 1.096 0 1 BDAF O=Cc1c(O)ccc2c1[C@@H]1CCCO[C@H]1O2 40972927 VYFMMVYVFMCQHC-MADCSZMMSA-N 220.224 1.817 0 1 BDAF C/C=C/[C@@H]1O[C@@H](/C=C/C)[C@@H]2OC(=O)[C@@H](O)C=C12 85638820 DXYMGZNZFBKDCX-ANXGCOLXSA-N 236.267 1.119 0 1 BDAF in-vitro C/C=C/[C@@H]1O[C@@H](/C=C/C)[C@H]2OC(=O)[C@@H](O)C=C12 85638813 DXYMGZNZFBKDCX-YCSRSJLDSA-N 236.267 1.119 0 1 BDAF in-vitro 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C[C@@H]1CC[C@H]([C@@]2(C)CCC(=O)O2)C[C@H]1O 2356482487 OIJGATFXKKQLQB-DTHBNOIPSA-N 212.289 1.879 0 1 BDAF Brc1ccc(OC[C@@H]2CCN2)cn1 26719491 MYOVLNAZGABXFO-ZETCQYMHSA-N 243.104 1.585 0 1 BDAF COc1c(O)ccc2c3c(c(=O)oc12)CCC3 42887580 IJAWHLPCANTTRN-UHFFFAOYSA-N 232.235 1.996 0 1 BDAF c1cnc2oc(N3CCN4CCC3CC4)nc2c1 45388794 DNBUHXJXKUSPHI-UHFFFAOYSA-N 244.298 1.507 0 1 BDAF CSCC(C)(C)c1nc2cnnc(O)c2[nH]1 586968579 GCUGJLRIKJJYKX-UHFFFAOYSA-N 238.316 1.699 0 1 BDAF O=c1[nH]ncc2[nH]c(-c3ccccc3)cc12 5974765 IZHYXMJTXPVIMO-UHFFFAOYSA-N 211.224 1.918 0 1 BDAF NC[C@@H]1[C@@H](F)CCCN1Cc1ccccc1 263583535 ICHZCEZXZLAOOB-QWHCGFSZSA-N 222.307 1.948 0 1 BDAF Cc1c2n(c3ccccc13)CC[C@@H]1NCCN[C@H]21 27310915 MZBHFOOBVCJOHH-JSGCOSHPSA-N 241.338 1.956 0 1 BDAF CCCn1c(C)c(C)c2c(=O)oc(=O)[nH]c21 28011548 CYQYWPSPLGKEKC-UHFFFAOYSA-N 222.244 1.310 0 1 BDAF CCCO[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 29414096 ZHJKNFHAPSVOAA-BIIVNPBRSA-N 212.245 1.090 0 1 BDAF CC1(C)C[C@@H]2[C@H](O)C(=O)C[C@](C)(CCO)[C@H]2C1 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248.370 1.872 0 1 BDAF Oc1c2[nH]c(=S)nc-2nc2n1CCS2 13756643 BCOJFIZGWNFMNI-UHFFFAOYSA-N 226.286 1.252 0 1 BDAF Cc1oc(=O)n(Cc2ccccc2)c1O 169727780 SVEOFUGZJDUXCS-UHFFFAOYSA-N 205.213 1.504 0 1 BDAF Cn1c(=S)c2c(ncn2C)n(C)c1=S 32254876 UMWYRQZGRRBZET-UHFFFAOYSA-N 226.330 1.709 0 1 BDAF Cc1c(O)cc(O)c2c1[C@H](O)CCC2=O 2356325911 RFFWNZMMTZJMIX-ZCFIWIBFSA-N 208.213 1.416 0 1 BDAF O=[S@@]1c2ccccc2SN1CCO 6583354 YRQKOJDALAOANK-ZDUSSCGKSA-N 215.299 1.024 0 1 BDAF C/C=C/C/C=C/CCC(=O)[C@H](O)CC(N)=O 103522523 QEPYZBPOTYDXNA-IZFUEKCOSA-N 225.288 1.094 0 1 BDAF in-vitro O=C(O)C(=O)c1cccn1-c1ccccc1F 28825666 PNDBOZRRLUALLJ-UHFFFAOYSA-N 233.198 1.884 0 1 BDAF NC(=O)[C@](O)(Cc1ccccc1)C(F)(F)F 26494941 NNKUYOBVQAYTTP-SECBINFHSA-N 233.189 1.008 0 1 BDAF CO[C@@H](C)c1ccc2c(O)nc(O)nc2n1 587555453 NVYWXLUBEWTRFG-YFKPBYRVSA-N 221.216 1.143 0 1 BDAF CCOC(=O)Cc1nc2cncc(Cl)c2[nH]1 587777347 GHMUIJDFZVPURG-UHFFFAOYSA-N 239.662 1.717 0 1 BDAF Oc1nc(O)c2ccc(C3CC3)nc2n1 587561546 JJJYTVYFOGJHBY-UHFFFAOYSA-N 203.201 1.313 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C[C@@H]1C2=O 1857590332 AFCMKZMSQHNDRA-WCBMZHEXSA-N 226.235 1.394 0 1 BDAF COc1cc(=O)oc(C)c1C/C=C/C(=O)O 14615709 OUSIFRGZULVWQP-HWKANZROSA-N 224.212 1.140 0 1 BDAF CC[C@@H](N)[C@H](N)CCCCCC(=O)O 103179647 DHWRYQLNGIVEOS-RKDXNWHRSA-N 202.298 1.086 0 1 BDAF COc1cccc([C@@]23C[C@@H]2CN(C)C3)c1 27550305 AQHWIKMKNJOKOW-YPMHNXCESA-N 203.285 1.898 0 1 BDAF Oc1cccc2c1CCC[C@@]21CCNC1 27737778 KWERPDNTVXOHFQ-ZDUSSCGKSA-N 203.285 1.960 0 1 BDAF Cc1ccc2ccc(NC(=O)CCN)nc2n1 28136175 DMYHZPAIJGJEMG-UHFFFAOYSA-N 230.271 1.226 0 1 BDAF NCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118733198 HGXZCQVOJVVCSG-UHFFFAOYSA-N 229.283 1.345 0 1 BDAF CN(C)[C@H]1CCc2cc(F)c(O)cc2C1 29391540 QWOVAXHKUMEIEP-JTQLQIEISA-N 209.264 1.950 0 1 BDAF CC[C@H](O)C[C@@H]1OC(=O)c2c(O)cccc21 2356719317 UPTYIXWDMPCKFE-XVKPBYJWSA-N 222.240 1.765 0 1 BDAF COC(=O)C[C@H]1CCC(=O)[C@@H]1CC=CCCO 2356731703 XCZTYYQNVNLGKI-GHMZBOCLSA-N 240.299 1.474 0 1 BDAF CO[C@@H]1C=CC[C@H]1N(O)c1ncccc1C 73157430 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O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1C1CCCCC1 28826408 KSOAKSPZPHAAFA-IWDIQUIJSA-N 249.310 1.482 0 1 BDAF COC(=O)c1cncc2c1[C@@H](O)C[C@@H]2C 899686 SEQJFRYHSZPDOC-RCOVLWMOSA-N 207.229 1.409 0 1 BDAF biogenic CC(C)N(CCO)CCC(=O)c1cccnc1 45356096 JJXWDTNGGLAELF-UHFFFAOYSA-N 236.315 1.357 0 1 BDAF CCC[C@H]1OC(=O)CCCC=C[C@H](O)[C@@H]1O 299811981 IZFXFVSOQMEZKB-UMNHJUIQSA-N 228.288 1.160 0 1 BDAF O=c1[nH]c(-c2cccnc2)nc2cnccc12 653711437 LITOCGXLHIVROH-UHFFFAOYSA-N 224.223 1.380 0 1 BDAF C=C1C=C(C(=O)O)n2nc(C(F)(F)F)cc2N1 957627741 OFEZYJHIZXROFT-UHFFFAOYSA-N 245.160 1.767 0 1 BDAF COC(=O)[C@@H](c1cccc(N)c1)[C@@H]1CCCCN1 13747229 ITXNZCYPEALEPN-STQMWFEESA-N 248.326 1.668 0 1 BDAF COc1cc(CCNC(C)=O)cc(O)c1OC 14447752 ZNFGGXOHSVDBJW-UHFFFAOYSA-N 239.271 1.088 0 1 BDAF O=C1NC2(CCCCC2)[C@H]2CCCC[C@H](O)[C@@H]12 17193846 ISTPIBPQBJFNCF-SRVKXCTJSA-N 237.343 1.986 0 1 BDAF CN1CC[C@@H]2c3cc(O)ccc3C[C@H]1[C@H]2CO 169346419 HHNJPTDAJSZISA-XBFCOCLRSA-N 233.311 1.345 0 1 BDAF CCc1ccc(C(C)=C[C@H](C)O)oc1=O 2356415272 GCFLNLMFXNZUSH-VIFPVBQESA-N 208.257 1.986 0 1 BDAF CCOCc1ccc([C@@H](C)N(O)C(N)=O)o1 26143430 SGRFNQXXXLNXIM-SSDOTTSWSA-N 228.248 1.647 0 1 BDAF CCNC(=O)c1cc2cc(C(N)=O)ccc2[nH]1 82151393 DUIOAVKMTLORSS-UHFFFAOYSA-N 231.255 1.017 0 1 BDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H]2c1ccnnc1 40510613 JCXREFJQTNJQJM-WOPDTQHZSA-N 247.298 1.953 0 1 BDAF CCCCC[C@H]1CC[C@H](C(=O)O)C(=O)O1 95618077 UYZBRJHRPDMUHS-DTWKUNHWSA-N 214.261 1.973 0 1 BDAF endogenous,in-man CCOCCOCc1nc2cncc(C)c2[nH]1 587778969 SBYVITQXMUZNPS-UHFFFAOYSA-N 235.287 1.819 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cc(Cl)ncc2[nH]1 587121994 BAELXFUGBIBSEN-RNHFCUEFSA-N 228.658 1.969 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2ncc[nH]c-2n1 586909095 LHNJSFDSPPOUSV-ZCFIWIBFSA-N 232.243 1.114 0 1 BDAF Cc1cnc2[nH]c(-c3nn(C)c(O)c3F)nc2c1 587155576 OXHJNYULCFYTPH-UHFFFAOYSA-N 247.233 1.512 0 1 BDAF CC(C)(C)OC(=O)n1cccc1[C@@H](N)N=O 957963600 ZBYWVJRSHQKETM-QMMMGPOBSA-N 225.248 1.995 0 1 BDAF CCCc1cc(O)n(-c2cc(C(=O)O)ccn2)n1 146656843 VYUQZEXRXAXQKG-UHFFFAOYSA-N 247.254 1.624 0 1 BDAF C/C(=C/[C@H](O)[C@H](O)c1ccccc1)CCO 1911585881 XJDKBCHWWAMWLJ-GWJJPBGRSA-N 222.284 1.410 0 1 BDAF O=C1CSC2(N1)[C@H]1CC3C[C@H]2CC(O)(C3)C1 101112270 XSPSVNVVYYYHBL-WKZUNWMHSA-N 239.340 1.117 0 1 BDAF CC(C)C(NC(=O)[C@@H](N)C(C)C)=C(O)O 100388902 XPKJFTFUSQQGGS-ZETCQYMHSA-N 216.281 1.027 0 1 BDAF endogenous,in-vitro CCOc1ccc2c(c1)-c1nncn1CCO2 53293846 YISKIXDIEPZNKX-UHFFFAOYSA-N 231.255 1.736 0 1 BDAF CCC[C@H]1Cc2oc(=O)cc(OC)c2[C@@H](O)O1 2356474520 VTAGIXKLJWOHCH-MADCSZMMSA-N 240.255 1.381 0 1 BDAF CCC(=O)NC1=N[C@@H](c2ccccc2)CN1 27718380 ZQUFLFOYRQRRCD-SNVBAGLBSA-N 217.272 1.213 0 1 BDAF CC(=O)C[C@@H]1N[C@H](O)C[C@@H]2C=CC=C[C@@H]12 2356668020 AIOZJVUSISKTAI-WHOHXGKFSA-N 207.273 1.004 0 1 BDAF CN(C)CCCN1C=CN(C)/C1=C/N=O 136896841 BOVXILKAQMVPEA-KTKRTIGZSA-N 210.281 1.222 0 1 BDAF Cc1ccc(C(=O)[C@H](CO)CN(C)C)cc1 40980508 SBSFPHBGSDZCQW-LBPRGKRZSA-N 221.300 1.348 0 1 BDAF CNCCN1CC[C@@H](Cc2ccccc2)C1 148956485 VWJBIFGWCPEUEE-AWEZNQCLSA-N 218.344 1.770 0 1 BDAF Cc1n[nH]c2ccnc(O[C@@H]3CCOC3)c12 146188483 MFVJTACFJBMOAU-MRVPVSSYSA-N 219.244 1.434 0 1 BDAF CCc1c(CCO)nnn1Cc1ccccc1 653889462 CDYZUTONGXIFOE-UHFFFAOYSA-N 231.299 1.424 0 1 BDAF Cc1cc(C)c2[nH]c(C[C@@H](O)CC(=O)O)nc2c1 586887050 DEUJMUQOINSTKT-SECBINFHSA-N 248.282 1.558 0 1 BDAF Cc1cccc(NC(=O)[C@H](O)C2(O)CCC2)c1 1857754192 RVONBDOSRMQHJK-NSHDSACASA-N 235.283 1.209 0 1 BDAF C=CC[C@@H]1C(=O)NC(=S)N[C@@H]1CCC 215942220 JRWVBDKWTCHFFD-JGVFFNPUSA-N 212.318 1.352 0 1 BDAF CC(C)N1C(=O)c2cc(O)cc(O)c2C1=O 1772638069 JHPJQEBTEJYSQO-UHFFFAOYSA-N 221.212 1.102 0 1 BDAF CC1(C)OC(=O)[C@@]2(O1)C(=O)[C@H]1CCCC[C@H]12 5741771 RBCMPIKMYFAJCK-SXMVTHIZSA-N 224.256 1.424 0 1 BDAF COC(=O)[C@@H]1[C@H](C)OC(=O)N[C@@H]1c1ccccc1 13783104 YKGSFWJBAXDIPM-JMJZKYOTSA-N 249.266 1.645 0 1 BDAF CCCOc1cc(CCN)cc(OC)c1OC 27749537 LRMHEQAATQTVRI-UHFFFAOYSA-N 239.315 1.994 0 1 BDAF CCOC(=O)N1[C@@H]2CC[C@@H]1[C@@H](c1ccnnc1)C2 102230635 JCXREFJQTNJQJM-IJLUTSLNSA-N 247.298 1.953 0 1 BDAF Brc1ccc(OC[C@H]2CCN2)cn1 26673784 MYOVLNAZGABXFO-SSDOTTSWSA-N 243.104 1.585 0 1 BDAF CCC[C@@H]1CC(=O)N([C@H](CC2CC2)C(N)=O)C1 114097355 KZKUUHRXTKUZHT-GHMZBOCLSA-N 238.331 1.289 0 1 BDAF COc1cc2c(c(OC)c1C=CCO)OCO2 2356492911 FHTBHZMUOGZTQL-UHFFFAOYSA-N 238.239 1.438 0 1 BDAF CC[C@@H](C)C=CC=CC(=O)OC[C@H](O)CO 2356541793 NOGDBKGCSWHQHI-GHMZBOCLSA-N 228.288 1.041 0 1 BDAF O=S(=O)(C[C@H]1CS1)c1ccccc1 34768860 HVODOKLFAPDIBQ-MRVPVSSYSA-N 214.311 1.576 0 1 BDAF O=C1C[C@@H](c2ccccc2F)n2nccc2N1 72178131 AYMNKOCARBNIAT-JTQLQIEISA-N 231.230 1.954 0 1 BDAF CSc1cccc2c1C(=O)N1CCNC[C@H]21 36270509 OUSYFWWSFRQVIJ-SECBINFHSA-N 234.324 1.509 0 1 BDAF O=C1C[C@@H]2O[C@H]3[C@H](c4ccccc4)O[C@H]3[C@@H]2O1 40421832 CXOKPQOVJYJANA-UPXOXWNWSA-N 232.235 1.209 0 1 BDAF Cc1ccnc2nc(-c3ncc(N)cn3)[nH]c12 587252837 PJPQYGHUGPOHKO-UHFFFAOYSA-N 226.243 1.306 0 1 BDAF C[C@@H](Cc1nc2c(N)ccnc2[nH]1)N(C)C 587189854 DYJOQTHBRUKCOY-ZETCQYMHSA-N 219.292 1.033 0 1 BDAF CCc1c([C@@H](N)N=O)nnn1-c1ccccc1 957998454 JKNQBQZWDFYEOG-NSHDSACASA-N 231.259 1.553 0 1 BDAF COc1cccc(C2=C[C@H](C(=O)O)ON2)c1 958574807 KLJKQJUEBUCOKX-SNVBAGLBSA-N 221.212 1.024 0 1 BDAF O=C1C(Cl)=CCCN1C(=O)c1ccncc1 1772604787 FRPKJZQJWFLEIE-UHFFFAOYSA-N 236.658 1.577 0 1 BDAF O=c1c2c(nc(O)n1O)S[C@@H]1CCCC[C@H]21 1857632053 AAEGSDHYBKABPZ-NTSWFWBYSA-N 240.284 1.318 0 1 BDAF COc1ccc2cc(OC)c(=O)oc2c1OC 14776016 JPCDNRZQWAURND-UHFFFAOYSA-N 236.223 1.819 0 1 BDAF biogenic,in-vitro O=S(=O)(NCc1ccccn1)C(F)(F)F 15951917 CRMSLTOLCMDJQG-UHFFFAOYSA-N 240.206 1.021 0 3 BDAF CCC(=O)N[C@@H]1COc2cccc(OC)c2C1 13781241 JVRFONKKXQMUHE-VIFPVBQESA-N 235.283 1.525 0 1 BDAF CCOP(=O)(OCC)[C@@H]1C[C@H](C)OC1=O 1620534 OMDRJFRRFUFZOJ-JGVFFNPUSA-N 236.204 1.957 0 1 BDAF Nc1nc2c(s1)C[C@@H](NCc1ccc[nH]1)CC2 103278143 FSDSCIFVFZAKMK-QMMMGPOBSA-N 248.355 1.701 0 1 BDAF C[C@H](OC[C@H]1COC(N)=N1)c1ccccc1 117645564 JBEXETMMMVZWDA-ONGXEEELSA-N 220.272 1.478 0 1 BDAF C[C@@H](N)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702267 ZFVXOFXSZSFFJV-WCBMZHEXSA-N 228.232 1.089 0 1 BDAF C[C@@H](CC1CCCCC1)NC(=O)CN(C)C#N 28466293 VCNGJFMDDREGKE-NSHDSACASA-N 237.347 1.874 0 1 BDAF Cc1ccc(OC[C@@H]2CCCN2C)cn1 26567083 TVHADAVXMVXMBF-NSHDSACASA-N 206.289 1.863 0 1 BDAF CC=C1C2=C(C(=O)OCC2)[C@H](OC)O[C@@H]1OC 2356508584 JAYIAMKATBCOIA-NWDGAFQWSA-N 240.255 1.151 0 1 BDAF Cc1cnc(N2CCCC2)nc1NC1CC1 82212687 ZRAJUFHUKRCXNV-UHFFFAOYSA-N 218.304 1.960 0 1 BDAF COc1cccc2c1N=C1[C@H](O)CCN1C2 135968945 DHHUUJQJDSNGJC-SECBINFHSA-N 218.256 1.305 0 1 BDAF CC(C)OCO[C@@]12CCCN1C(=O)CC2 238732975 VOQBEDQJSMOPCQ-LLVKDONJSA-N 213.277 1.498 0 1 BDAF C/C=C\C=C\C(=O)N1C[C@H](C)N(C)C[C@H]1C 238785430 DVCNHRTYSUTLOS-FNAZFXMZSA-N 222.332 1.670 0 1 BDAF O[C@H](c1nc2cnccc2[nH]1)C1CCOCC1 586917300 SDVBNFGQZCSQGG-NSHDSACASA-N 233.271 1.418 0 1 BDAF BrC1=NO[C@@H]2[C@H]3CC[C@@H](C[C@@H]12)N3 169301850 JVMOFQGPXYZTAZ-WNJXEPBRSA-N 231.093 1.234 0 1 BDAF CCc1ccc([C@](C)(O)[C@@H](O)CC)oc1=O 2356326233 VNKYTWPVKUBULZ-JOYOIKCWSA-N 226.272 1.181 0 1 BDAF COC(=O)CCc1cc(=O)c2cc(O)ccc2o1 2356618267 LAUXPHGTNJTILD-UHFFFAOYSA-N 248.234 1.604 0 1 BDAF O=C1C[C@H](c2cccc(F)c2)n2ncnc2N1 72176027 HWNILEXKDPYPKW-SECBINFHSA-N 232.218 1.349 0 1 BDAF Cc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1 45316124 OAGNBKWJJYOKMX-UHFFFAOYSA-N 240.266 1.726 0 1 BDAF COC(=O)[C@@H]1C[C@@H]2c3ccccc3[C@H]1N2N=O 195412901 CTUCTEIAXHJZGB-GMTAPVOTSA-N 232.239 1.959 0 1 BDAF CC1(C)OC(=O)[C@]2(O1)C(=O)[C@@H]1CCCC[C@@H]12 299815715 RBCMPIKMYFAJCK-RGNHYFCHSA-N 224.256 1.424 0 1 BDAF OC1(c2nc3cc(F)cnc3[nH]2)CCOCC1 586912420 DBWXDQVHRZRMRQ-UHFFFAOYSA-N 237.234 1.095 0 1 BDAF CC(C)(C)OC(=O)NC(C)(C)[C@H](N)N=O 957671159 CFBXVCIAOLZQEI-ZCFIWIBFSA-N 217.269 1.341 0 1 BDAF Cc1cc(O)c([C@@H](O)c2ccccn2)cc1O 5552515 GUBATRMIVDTBKK-CYBMUJFWSA-N 231.251 1.883 0 1 BDAF CCOC(=O)[C@@]1(CC)CCCCC(=O)N1 5811399 LNOKPACKQBIGTO-LLVKDONJSA-N 213.277 1.389 0 1 BDAF O=C1N[C@@H](O)c2cc3ccccc3cc2O1 5855896 FKKQHGDYKNKJPL-NSHDSACASA-N 215.208 1.933 0 1 BDAF COc1ccc(-c2nc(C(N)=O)c(N)o2)cc1 13686751 SEMFFYQHCTWDNU-UHFFFAOYSA-N 233.227 1.031 0 1 BDAF COCC[C@@H]1CCN(c2ccccc2)NC1=O 13821633 GUJZYQJBSYJNGD-NSHDSACASA-N 234.299 1.581 0 1 BDAF O=C1NC2(CCCCC2)[C@@H]2CCCC[C@@H](O)[C@@H]12 17193840 ISTPIBPQBJFNCF-UTUOFQBUSA-N 237.343 1.986 0 1 BDAF C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 13906618 JOWRXNKDYPXQEW-LLVKDONJSA-N 239.225 1.464 0 1 BDAF O=C(O)Cn1cccc1C(=O)c1ccccc1 3913701 IIBKYEGOAYTTFM-UHFFFAOYSA-N 229.235 1.804 0 3 BDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@H](O)[C@H]1C(=O)O 2356349919 QNHUKXZHEMSPPA-RHYQMDGZSA-N 240.299 1.341 0 1 BDAF COC(=O)/C=C1\Nc2c(C)cccc2OC1=O 101370535 CVMXCDAUCYEATO-VURMDHGXSA-N 233.223 1.383 0 1 BDAF Nc1nc(N)c2c(N3CCCCC3)cccc2n1 27518419 SCBKYOVGEQMAGJ-UHFFFAOYSA-N 243.314 1.785 0 1 BDAF CC(=O)c1cc2c(cc1O)O[C@@H](C(C)(C)O)C2 2356683172 JYQJCLCFUNEZCM-GFCCVEGCSA-N 236.267 1.669 0 1 BDAF CC=CC=CC=C[C@@H]1C[C@H](O)C[C@H](O)[C@H]1CO 2356721361 BYESQVJTEBUKLA-RFGFWPKPSA-N 238.327 1.415 0 1 BDAF COc1ccccc1C1=NN(C(C)=O)CC1 70463342 FPJVNUKARWLDBQ-UHFFFAOYSA-N 218.256 1.652 0 1 BDAF COc1ccc(C2=NO[C@@H](CN(C)C)C2)cc1 73159752 YZKBNLUSACIAKH-GFCCVEGCSA-N 234.299 1.750 0 1 BDAF CCCC[C@H]1CC[C@H](C(=O)O)C(=O)O1 95618097 AVHURGYCHVYRHG-JGVFFNPUSA-N 200.234 1.583 0 1 BDAF endogenous,in-man N[C@H](N=O)[C@@H]1CN(C2CCCCC2)CCO1 957731275 GAVBUYTUGCNIRW-WDEREUQCSA-N 227.308 1.071 0 1 BDAF CCCCC[C@H]1O[C@@H]2CC[C@H]1NC(N)=N2 137395268 RVYXBEHIFHTIKB-OPRDCNLKSA-N 211.309 1.358 0 1 BDAF COc1ccc([C@H](N)Cc2cnc[nH]2)cc1 200504894 OLJPFGNRTYKFQO-GFCCVEGCSA-N 217.272 1.661 0 1 BDAF Cc1no[nH]c1=NC(=O)/C=C/c1ccccc1O 1857763126 SKZJEOICVOHCBT-VOTSOKGWSA-N 245.238 1.157 0 1 BDAF Cc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2 13832441 RQXPDMRHSBINFY-UHFFFAOYSA-N 227.267 1.426 0 1 BDAF CNC(=O)c1ccc(OCCn2ccnc2)cc1 29218994 WGGQBMMRSYCRTL-UHFFFAOYSA-N 245.282 1.322 0 1 BDAF CCCCCC1=C(O)C(=CC(=O)O)OC1=O 2356639926 IZLIRBKYKYMRPY-UHFFFAOYSA-N 226.228 1.904 0 1 BDAF CC=CC=C1C=C[C@@H]2NC[C@H](CC)[C@H](O)[C@]12O 2356672391 HZSZGECQJDGGRQ-PYJNHQTQSA-N 235.327 1.149 0 1 BDAF O=C1C[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]2N1 71318396 AHASWSHYSJCVFY-NEPJUHHUSA-N 244.294 1.037 0 1 BDAF C[C@@H]1C[C@@H]2C=C[C@@H]3COC(=O)[C@]3(C)[C@H]2C[C@@H]1O 35822965 ABJNPCNYMQEGPD-BZRINJCVSA-N 236.311 1.759 0 1 BDAF C[C@@H](Oc1cccnc1)[C@@H]1CCCN1C 80498055 IPXAAUDJZYMFFH-PWSUYJOCSA-N 206.289 1.943 0 1 BDAF CN1C(=O)C=C(c2cccc(F)c2)C1=O 40823018 KVMKAECRHCFNAQ-UHFFFAOYSA-N 205.188 1.208 0 1 BDAF CCc1cc2c(O)nc(O)nc2nc1C(C)=O 587561048 KNBYPYABQPMVBR-UHFFFAOYSA-N 233.227 1.201 0 1 BDAF Cc1cncc2nc(CC3CC(N)C3)[nH]c12 587255250 KJCJCEGYFSTRFM-UHFFFAOYSA-N 216.288 1.546 0 1 BDAF COC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587397656 AHKHMLPAEASIHV-MRVPVSSYSA-N 221.256 1.557 0 1 BDAF NC(=O)Cc1cnccc1-c1ccccc1F 1857535751 DSONYTOAOIMPNF-UHFFFAOYSA-N 230.242 1.916 0 1 BDAF COc1cc2c(cc1OC)[C@H]1CCC(=O)N1CC2 5720281 SINUZZKGKXNNKC-LLVKDONJSA-N 247.294 1.923 0 1 BDAF CCCCCNC(=O)Nc1ncnc2[nH]ncc12 169338986 OGFSATRDZQZXFN-UHFFFAOYSA-N 248.290 1.665 0 1 BDAF C[C@H]1CCC[C@H](N[C@@H]2CCCCNC2=O)C1 4989208 QXPOPAWVLRBGAF-SDDRHHMPSA-N 224.348 1.823 0 1 BDAF Cn1c(/C=C2\NC(=O)CS2)nc2ccccc21 103234141 AWNRUGWQYFGOKP-WUXMJOGZSA-N 245.307 1.735 0 1 BDAF C[C@H](OC[C@H]1COC(N)=N1)c1ccc(F)cc1 113977485 KCIPPVXWCVNOFZ-KWQFWETISA-N 238.262 1.617 0 1 BDAF CN(C)c1ncnc2c1ncn2C1CC1 26946265 RHXUJSRCZHQABT-UHFFFAOYSA-N 203.249 1.227 0 1 BDAF COc1cc(C(=O)CC(C)C)oc(=O)c1 2356671995 RRGHBDAPLFZCII-UHFFFAOYSA-N 210.229 1.877 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@@H](O)C[C@@H](O)CC1(C)C 2356752260 GSDRPXSKFIANKI-ZDCRXTMVSA-N 214.305 1.081 0 1 BDAF O=C(O)C[C@H]1CSC(c2ccccc2O)=N1 26016653 FPIGGRSLYOGEDS-ZETCQYMHSA-N 237.280 1.729 0 1 BDAF O=C(O)CCc1ccc(Cn2ccnc2)cc1 36242115 PVLMZGZFTKWPEY-UHFFFAOYSA-N 230.267 1.949 0 1 BDAF Cc1nc(NCCCO)c(C)c(C)c1O 143844786 DABAQIZZIMBIPH-UHFFFAOYSA-N 210.277 1.507 0 1 BDAF C/C=C\[C@H](O)[C@@H](O)/C=C\c1cccc(O)c1C=O 238784528 YUQDGJSYYKKISE-OMSCIXTGSA-N 248.278 1.516 0 1 BDAF COCC(=O)Cc1nc2ccc(F)c(C)c2[nH]1 587563491 RJCAAHNSQBDPEE-UHFFFAOYSA-N 236.246 1.768 0 1 BDAF CC[C@@H]1CCc2occ(CO)c(=O)c2C1 15122072 CVHITWPBDVBDIQ-MRVPVSSYSA-N 208.257 1.647 0 1 BDAF endogenous,in-man C[C@H]1CC(=O)NN=C1c1ccc2c(c1)NCCO2 24516 FKNGGIVXAZWJLM-QMMMGPOBSA-N 245.282 1.351 0 1 BDAF Cc1coc2c(c1=O)[C@@H]1CC[C@H](C2)N1C 900442 ODQUOOUDMCGJCX-BDAKNGLRSA-N 205.257 1.640 0 1 BDAF in-vitro O=C1CCC(=O)C12CCc1cccc(O)c12 1617090 JECZIBQJABUSGL-UHFFFAOYSA-N 216.236 1.508 0 1 BDAF O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCC[C@H]12 2120395 BQLVLWNCTINETI-SDDRHHMPSA-N 230.311 1.430 0 1 BDAF Cc1c(Sc2ccccc2)no[n+]1[O-] 26974683 LCPRDTCEOLZHBA-UHFFFAOYSA-N 208.242 1.768 0 1 BDAF C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CCC(=O)CO 60290135 KOJRWPWXFNKOHI-USWWRNFRSA-N 228.332 1.761 0 1 BDAF biogenic,in-vitro CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1 61926656 MYQVSKUOPUAIAO-CQSZACIVSA-N 247.294 1.854 0 3 BDAF COc1cc(OC)c(C(C)=O)c(O)c1CCO 2356506107 BDPDPOKXGJHYIU-UHFFFAOYSA-N 240.255 1.147 0 1 BDAF CSc1c[nH]c2ncnc(NCCCO)c12 63298283 MMMPFWNSQKXKDX-UHFFFAOYSA-N 238.316 1.474 0 1 BDAF CN(C)C[C@H]1C[C@H]1c1cnc2ccccn12 28960055 PDMUJEVXLBKYFU-GHMZBOCLSA-N 215.300 1.999 0 1 BDAF OC1=CC=C[C@@H]2[C@@H]1N(O)c1cccc(O)c1N2O 2356821996 FQWBJLGJGUBMJN-HQJQHLMTSA-N 248.238 1.546 0 1 BDAF CC(C)(C)N1C[C@@]23C=C[C@@H](C[C@@H]2C1=O)O3 36386557 YFAZSBGLEXVWJM-SBMIAAHKSA-N 207.273 1.341 0 3 BDAF O=C1SCCC(=O)N2[C@H]1C[C@@H]1CCCC[C@H]12 36153371 YFJIONQWNQWANX-AEJSXWLSSA-N 239.340 1.810 0 1 BDAF CCN(CC)c1ccc2nc(N)nc(N)c2c1 45202991 OFRJUJRMWYMLFC-UHFFFAOYSA-N 231.303 1.640 0 1 BDAF CC[C@H](C)[C@H](O)[C@H](O)Cc1ccccc1 84652624 RBQGXGKGCGSNPQ-UHTWSYAYSA-N 208.301 1.997 0 1 BDAF Cc1cc(C)c2[nH]c(C[C@H](O)CC(=O)O)nc2c1 586887052 DEUJMUQOINSTKT-VIFPVBQESA-N 248.282 1.558 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(C)c2[nH]1 587235899 RVSFRKAHRLDHBD-IUCAKERBSA-N 229.283 1.721 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C=C/N(C)C)O2 587386269 HYGYVQXBIWAMPC-ORAHPGNNSA-N 246.310 1.986 0 1 BDAF NC1CC(Cc2nc3cccc(O)c3[nH]2)C1 587255451 PPPKKSUCKBJXQG-UHFFFAOYSA-N 217.272 1.548 0 1 BDAF Cc1cc2[nH]cc([C@@H]3CC(=O)NC3=O)c2cc1F 1772581016 BIDIWOFQPXOIQV-QMMMGPOBSA-N 246.241 1.746 0 1 BDAF COc1cc(O)c2c(c1)[C@](C)([C@@H](C)O)OC2=O 2356365079 FAIHYMLPZUVMAY-INWYIAFRSA-N 238.239 1.167 0 1 BDAF CCCCCCn1c(C)nc2c(=O)[nH]c(N)nc21 27088141 FXVZQUOQMUVHOH-UHFFFAOYSA-N 249.318 1.591 0 1 BDAF NC[C@@H]1C[C@@]1(C(=O)NC1CC1)c1ccccc1 29127706 ZYQIUGBSDWKKMU-SMDDNHRTSA-N 230.311 1.182 0 1 BDAF CCCc1nc(C)c2cnn(CC)c(=O)n12 29408391 UXUMUAOIZIGEPV-UHFFFAOYSA-N 220.276 1.172 0 1 BDAF CC(=O)[C@@H]1COC(=O)c2c(O)cc(O)c(C)c21 31162078 WFDOCQCQSHVYKH-ZETCQYMHSA-N 236.223 1.249 0 1 BDAF COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1 40980565 UNRUJFXXAULDMY-NWDGAFQWSA-N 239.290 1.883 0 1 BDAF CC(C)(CC(=O)O)Cc1nc2ccnc(O)c2[nH]1 587956410 ZYOSPNRJEAGOAW-UHFFFAOYSA-N 249.270 1.707 0 1 BDAF O=C1CCC[C@@H]1c1ccc2c(O)nc(O)nc2n1 587561719 JYSAQPVZPWKNFA-ZCFIWIBFSA-N 245.238 1.273 0 1 BDAF CC(C)(C)[C@H](N)c1nc2cc(=N)[nH]cc2[nH]1 587259695 ZGADJFHHSBUMLD-SECBINFHSA-N 219.292 1.416 0 1 BDAF Cc1c(CO)n(CCC(N)=O)c2ccccc12 149160650 CCSJZVRUGNSTJM-UHFFFAOYSA-N 232.283 1.317 0 1 BDAF OCC[C@@H]1c2ccccc2-c2cncn21 203779075 VQGLVXRSMONFQT-LLVKDONJSA-N 200.241 1.835 0 1 BDAF CCCCCC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 5501644 WBAJLPIFONTDMH-UHFFFAOYSA-N 249.274 1.165 0 1 BDAF CC[C@H]1CCc2occ(CO)c(=O)c2C1 15122073 CVHITWPBDVBDIQ-QMMMGPOBSA-N 208.257 1.647 0 1 BDAF endogenous,in-man O=C(O)/C=C/C=C/CC[C@@H](O)CCCCO 5410627 GVIMYWNWIIWNBB-PPPJBIPESA-N 228.288 1.487 0 1 BDAF in-vitro Cc1cc(N(C)C)c(=O)n(-c2ccccc2)n1 351394 GQQKVBOIGJKWJB-UHFFFAOYSA-N 229.283 1.607 0 1 BDAF Cc1cc([C@@H]2C[C@H](O)[C@H](CO)O2)c(F)cc1F 6002913 VZSIWTWOIQVYAZ-SRVKXCTJSA-N 244.237 1.456 0 1 BDAF CN1c2cc(Cl)ccc2C[C@H]1C1=NCCN1 28020514 DICDHMYFGGYMGB-NSHDSACASA-N 235.718 1.703 0 1 BDAF COC(=O)/C(O)=C1/C(=O)Nc2ccccc21 101528572 QTCJRPWPTSANPA-HJWRWDBZSA-N 219.196 1.081 0 1 BDAF CC[C@@H]1CC[C@]2(C[C@H]3OC(=O)C[C@H]3O2)O1 2356800419 QBGHURNHSCQZIG-CDLYGTGVSA-N 212.245 1.376 0 1 BDAF COc1ccc2c(c1)N(C)[C@H]1[C@H]2CCN[C@@H]1C 6792201 AJIJUGAQRBRAJB-LJWDBELGSA-N 232.327 1.979 0 1 BDAF biogenic CC(=O)N1CC[C@@]2(O)c3ccc(F)cc3N[C@@H]12 38976977 RIDGBSSGHQDURM-NWDGAFQWSA-N 236.246 1.017 0 1 BDAF COC(=O)[C@H]1O[C@@H]1CCCc1ccccc1 40639568 CZNMTYQSNGSMFE-NEPJUHHUSA-N 220.268 1.950 0 1 BDAF CC1=NN2C(=O)COc3ccccc3[C@@H]2C1 95584074 MGLDRPPAYDKPNL-JTQLQIEISA-N 216.240 1.728 0 1 BDAF Cc1nc2c(C)cccn2c1-c1ccnc(N)n1 95587259 BBJJFEJAWODXKO-UHFFFAOYSA-N 239.282 1.990 0 1 BDAF Cc1ncc(Cc2cccc(CO)c2)c(N)n1 98209623 WCYNVVXZGIHJNV-UHFFFAOYSA-N 229.283 1.450 0 1 BDAF in-vitro O=C(O)[C@@H]1CCCCN1C(=S)S 299844700 UAKXKWMDQKODTN-YFKPBYRVSA-N 205.304 1.140 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccc(F)cc2[nH]1 587247083 UTLPGIHOZZVUKR-YUMQZZPRSA-N 205.236 1.907 0 1 BDAF CC[C@H]1OCCC[C@@H]1c1nc2cnnc(O)c2[nH]1 586914505 WCDCXTGZTUMCQK-IONNQARKSA-N 248.286 1.731 0 1 BDAF O=C(O)c1ccc2c(c1)N/C(=C/Cl)NC2=O 957584887 PRAVBYSHKKNCLU-YWEYNIOJSA-N 238.630 1.578 0 1 BDAF Cc1[nH][nH]c(=N)c1-c1cccc(C(N)=S)c1 1857581149 IASDWDTVRZLSGS-UHFFFAOYSA-N 232.312 1.432 0 1 BDAF NCCCCNCCCCNCc1ccccc1 13529662 WGNHKACLTYKOCU-UHFFFAOYSA-N 249.402 1.885 0 1 BDAF O=CNC(Cc1c[nH]c2ccccc12)=C(O)O 69488777 SIXLPWNLYXQHIG-UHFFFAOYSA-N 232.239 1.742 0 1 BDAF endogenous,in-vitro O=C1CC[C@H](/C=C/C(=O)OCc2ccccc2)N1 27554115 NXWMEOAOOUTDKJ-YPUOHESYSA-N 245.278 1.565 0 1 BDAF O=C(O)[C@@H]1Nc2cc(Cl)ccc2[C@H]1CO 29388821 XODRHYQQPZDNKG-VXNVDRBHSA-N 227.647 1.295 0 1 BDAF COC(=O)C(C)=C[C@H]1[C@@H](C(=O)O)C1(C)C 2356517775 UIWNHGWOYRFCSF-YUMQZZPRSA-N 212.245 1.463 0 1 BDAF C[C@]12CC[C@@H](O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O 113261500 PTOAZNZPJAHUEF-XHSYRHOGSA-N 240.299 1.608 0 1 BDAF in-vitro CC[C@H](C)C(=O)[C@@H]1CO[C@H](C)[C@@H](C)[C@H]1CO 2356696106 ILQFSRPXYDFPAM-VSSNEEPJSA-N 228.332 1.881 0 1 BDAF C[C@@]12CCCC[C@@H]3[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3O 2356741233 WQIJSJSXRXMCOL-GRRRKWKPSA-N 210.317 1.945 0 1 BDAF O=C(O)[C@@H]1C=C(c2ccccc2Cl)NO1 79038921 ICPJLXDUCLUYKQ-VIFPVBQESA-N 225.631 1.669 0 1 BDAF COc1ccc(NCc2cnc(N)nc2N)cc1 49112565 LUBPBICIXFVWQZ-UHFFFAOYSA-N 245.286 1.262 0 1 BDAF C/C=C/COCN1C=CN(C)/C1=C/N=O 135881303 NCYUQCRAHIPOLP-USGIZOSYSA-N 209.249 1.821 0 1 BDAF Cc1occc1C(=O)NC(=O)c1ccccc1O 84670065 ORQATDHBAUBGCF-UHFFFAOYSA-N 245.234 1.864 0 1 BDAF C[C@@H](CCCC[C@@H]1NC(=O)N[C@H]1C)C(=O)O 238748865 DSLSWBIYQALLJM-CIUDSAMLSA-N 228.292 1.337 0 1 BDAF C[C@@H]1[C@H]2Cn3c(nc4ccccc43)[C@H]1N(C)O2 253928695 YSNZXINBSIZCTE-FXAINCCUSA-N 229.283 1.973 0 3 BDAF N[C@H]1CC[C@@H]1c1nc2ccc(O)cc2[nH]1 587246842 PYRGNSFROJZKIY-YUMQZZPRSA-N 203.245 1.473 0 1 BDAF C=C(NC(C)=O)c1nc2cc(Cl)ncc2[nH]1 587204384 UXOUQCBDHUNLKG-UHFFFAOYSA-N 236.662 1.718 0 1 BDAF Oc1nc(O)c2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2n1 587967277 MIQCPJBXADXDGZ-RRKCRQDMSA-N 244.254 1.444 0 1 BDAF C[C@@H](O)[C@H](O)CCCCCCCCC(=O)O 13485473 ATNLPEDKQRCUDS-GHMZBOCLSA-N 232.320 1.934 0 1 BDAF Cc1ccc2nc(N3CCN(C)CC3)oc2c1 13780582 BRZBYMXDWTULTI-UHFFFAOYSA-N 231.299 1.888 0 1 BDAF C[C@@H](O)C1=C[C@]2(CCc3ccncc32)OC1=O 169614530 WMPIWXGTGMOEMD-OQPBUACISA-N 231.251 1.087 0 1 BDAF Oc1cc(O)c2c(c1)[C@@H]1CCCN[C@H]1CC2 6091307 RTZCGMQBIRBCHE-CABZTGNLSA-N 219.284 1.880 0 1 BDAF CC(C)CC(NC(=O)[C@@H](N)C(C)C)=C(O)O 100388835 IPZZRVRYOGYNKN-VIFPVBQESA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro c1cc2c(c3c1C[C@H]1CNC[C@@H]3C1)OCO2 28470182 JCOOLTXCASTQDG-SCZZXKLOSA-N 217.268 1.665 0 1 BDAF O=C(O)c1ccc2c(c1)N1C(=O)C[C@@H]1C[C@H]2F 27208458 VFHYJAZQZSRGAA-IONNQARKSA-N 235.214 1.904 0 1 BDAF CC(=O)O[C@H]1C(=O)c2c(O)coc2C[C@H]1C 2356781215 ASYWVBBBOMJYAC-BLTYZCFWSA-N 224.212 1.292 0 1 BDAF CN(C)[C@@H](c1ccc(O)cc1)C1COCOC1 39215606 QFAZLPNLAMGZBL-ZDUSSCGKSA-N 237.299 1.615 0 1 BDAF CS(=O)(=O)/C=C/c1nc2ccc(F)cc2[nH]1 586926466 PTKKLTKYSOGKIS-SNAWJCMRSA-N 240.259 1.717 0 1 BDAF COCC(=O)Cc1nc2cccc(Cl)c2[nH]1 587562799 GCZLSRVWQPCEQD-UHFFFAOYSA-N 238.674 1.974 0 1 BDAF CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](N)N=O 957671178 LAUCPBJJBXBLLQ-JGVFFNPUSA-N 231.296 1.587 0 1 BDAF Cc1cnccc1-c1c[nH]c(C(N)=O)c1C 1772613224 LSZGQBKMSJOVAW-UHFFFAOYSA-N 215.256 1.792 0 1 BDAF S=c1[nH]nc(-c2n[nH]c(=S)o2)o1 13532557 CINBCWHSFCVKNV-UHFFFAOYSA-N 202.220 1.445 0 1 BDAF Cc1ccnc2c1ccc(=O)n2CCN(C)C 169335952 KHVQVMMIBBESQC-UHFFFAOYSA-N 231.299 1.267 0 1 BDAF Cc1oc2ncn3c(C)nnc3c2c1C(=O)O 6724972 PPLDNKVSXBFRTN-UHFFFAOYSA-N 232.199 1.186 0 1 BDAF Cc1ccc(CCP(=O)(O)O)cc1O 1911584995 DFNWCUDXEARMHJ-UHFFFAOYSA-N 216.173 1.421 0 1 BDAF CCCNc1nc(C)nc(C(=O)OCC)n1 103197357 ZYSLUOWASNVTMX-UHFFFAOYSA-N 224.264 1.179 0 1 BDAF Cc1c(C)c(C(=O)[C@H](C)O)n2c1CCC2 100828847 ZCNNVEPQSPOCJM-VIFPVBQESA-N 207.273 1.615 0 1 BDAF endogenous,in-man NC(=O)c1cnc(NCCc2ccccc2)cn1 103232854 AIVZPFVGQSAWOR-UHFFFAOYSA-N 242.282 1.230 0 1 BDAF CCn1nc(-c2ccccc2)n(C)c1=O 26668935 ORWUMNGYNRJQII-UHFFFAOYSA-N 203.245 1.269 0 1 BDAF CCCCCC[C@@H](c1c[nH]cn1)[C@@H](N)C(=O)O 39210075 SUXWRUZSKRYAKP-GXSJLCMTSA-N 239.319 1.876 0 1 BDAF Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21 35994701 XCFUWBWYDNILRE-OLZOCXBDSA-N 244.338 1.917 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CNC[C@H](C3)[C@@H]12 49583022 NPBPYBADQAKDGE-RULNZFCNSA-N 245.120 1.339 0 1 BDAF Cn1cc(-c2cccc(N)c2)c2c(N)ncnc21 473083619 OSZJHCVXWNLZPJ-UHFFFAOYSA-N 239.282 1.800 0 1 BDAF CC(C)(CO)COc1nc(N)ncc1Cl 653741200 NMPVDOMPZXTUMC-UHFFFAOYSA-N 231.683 1.110 0 1 BDAF CC(C)[C@](C)(O)c1nc2c(Cl)ncnc2[nH]1 586889397 NDMMQTDDQUIJMC-JTQLQIEISA-N 240.694 1.870 0 1 BDAF Fc1cccc2nc(CC3OCCO3)[nH]c12 586908851 STRIFZMKVKKPBC-UHFFFAOYSA-N 222.219 1.617 0 1 BDAF Nc1nc2c(c(=O)[nH]1)-c1c(Cl)cccc1CC2 13832447 LBTQLRQVHKAWNL-UHFFFAOYSA-N 247.685 1.771 0 1 BDAF N=C1NC[C@H](Cc2cccc(Cl)c2)C(=N)N1 13757670 NSFQURBMDUNXNO-QMMMGPOBSA-N 236.706 1.604 0 1 BDAF N=C(N)N1C[C@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C1 169325219 ILQKWSSMXZKJSI-OHUUWBQVSA-N 215.300 1.046 0 1 BDAF CCOC(=O)[C@H](C#N)C(=O)c1ccc(C)cc1 104504998 AISYGSXSVWLLQC-LLVKDONJSA-N 231.251 1.881 0 1 BDAF CN(C)c1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023291 MKOQIVDOPMBHHG-TUAOUCFPSA-N 217.316 1.756 0 1 BDAF CCCC(=O)N1C/C(=C(/C)COC(C)=O)C1=O 26296236 JYXKANXYXLZERV-CSKARUKUSA-N 239.271 1.035 0 1 BDAF N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(=O)O 24981830 VXIZYDKGLBPCAQ-VIFPVBQESA-N 247.216 1.746 0 1 BDAF in-vivo C[C@@H]1CC(=O)NN=C1/C=C/c1ccc(N)cc1 27094647 HLMWLVGDSWQOAQ-ILFKPUCNSA-N 229.283 1.794 0 1 BDAF CC(C)(C)NC(=O)C1=CS[C@H]2CC(=O)N12 27518610 TUOGGARUHUOUEG-QMMMGPOBSA-N 226.301 1.048 0 1 BDAF NC(=O)c1ccc(OC(=O)c2ccco2)cc1 40974936 MHHBHCPUNAKQMN-UHFFFAOYSA-N 231.207 1.598 0 1 BDAF COc1nc(Cl)nc(C)c1CCOC(C)=O 49111893 UUPXDDVXYBDFNZ-UHFFFAOYSA-N 244.678 1.553 0 1 BDAF CCc1cccc2c1C[C@@H]1CNCCN1C2=O 96908048 UCSAFIUXBDXOND-LLVKDONJSA-N 230.311 1.219 0 1 BDAF CCOC(C)(C)/C=C1/C=C(C(=O)O)[C@H](O)CO1 95563801 PWEDVXZMKARZSX-BJPMOSCESA-N 242.271 1.088 0 1 BDAF C[C@H]1[C@H](O)C[C@@H](CC(=O)O)N[C@H]1c1ccccc1 299829653 KVJBVDKAQRTPOK-PQFRYHKHSA-N 249.310 1.561 0 1 BDAF C=C1Nc2sc(C)c(CC)c2C(=O)N1N 958054824 DCFHAFIKBPQUTA-UHFFFAOYSA-N 223.301 1.832 0 1 BDAF CC1(C)N=C(N)N=C(N)N1c1ccc(S)cc1 13740744 KQDGGWAGKKICKP-UHFFFAOYSA-N 249.343 1.161 0 1 BDAF COCc1c(COC(C)=O)cnc(C)c1O 14684235 SCOIRJZWENYYBB-UHFFFAOYSA-N 225.244 1.305 0 1 BDAF c1cnc(OCC2CCN(CC3CC3)CC2)nc1 13730192 UQCMDZMOZPGVIY-UHFFFAOYSA-N 247.342 1.977 0 1 BDAF C[C@H](C=C1CN2CCC[C@@H]2[C@@](C)(O)C1)CO 2356322665 WVIOCVKUTMTYBR-RTXFEEFZSA-N 225.332 1.160 0 1 BDAF CC1=Cc2ccc(O)c(O)c(=O)c2CO1 2356322977 FEYQIBCZFXTELL-UHFFFAOYSA-N 206.197 1.349 0 1 BDAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C=O 4143588 QASAPXQTIPKIPB-OCCSQVGLSA-N 230.311 1.759 0 1 BDAF O=C(O)c1c(F)c(F)c(F)c2c(O)n[nH]c12 102843818 SNYXREALRKREDK-UHFFFAOYSA-N 232.117 1.384 0 1 BDAF C[C@H]1CN=C(/C=C(\O)c2ccccc2)C(=O)N1 101960565 MRYYNKKLMYBBHW-PPLKPFPSSA-N 230.267 1.545 0 1 BDAF O=C1C=C/C(=C\[C@H](O)[C@H](O)c2ccccc2)O1 36421323 XDLSRIVPCBODNQ-YRFMYUJQSA-N 232.235 1.078 0 1 BDAF CCN(CC)c1c2c(nc3ncnn13)CCCC2 196250587 FPXHTDKWYHRYAV-UHFFFAOYSA-N 245.330 1.849 0 3 BDAF C=CC(=O)N[C@H]1CCCCN(C(C)C)C1=O 199718920 QMJUUVRUKDEVSA-JTQLQIEISA-N 224.304 1.078 0 3 BDAF COc1cccc2oc(=O)c(CNC(C)=O)cc12 473149118 HLBCLYVIDQZKJD-UHFFFAOYSA-N 247.250 1.438 0 1 BDAF CC1(C)[C@H]2Cc3cc4c(O)nc(O)nc4nc3[C@@H]21 587560899 BIQLCOALCCUMRT-JGVFFNPUSA-N 243.266 1.732 0 1 BDAF Cc1ccc([C@@H]2C=C(C(=O)O)NO2)cc1 958575087 RKIASQZXAKJZOO-JTQLQIEISA-N 205.213 1.539 0 1 BDAF Cc1oc2ccccc2c(=O)c1-c1nnn[nH]1 169347155 JCBVLVPQLIWKEB-UHFFFAOYSA-N 228.211 1.282 0 1 BDAF O=C(O)C(C(=O)O)[C@@H]1CC/C=C/CCC1 169359186 YTNDGIXOZCDSOT-FHKCNRDCSA-N 212.245 1.908 0 1 BDAF COc1ccc2c(c1)C[C@@H](CCNC(C)=O)CO2 13781816 VWOMZFOWULYKNW-LLVKDONJSA-N 249.310 1.773 0 1 BDAF C[C@@H]1CCn2c(nc3c(c2=O)CCCC3)C1 29325533 XIXXLQIMTLOVPM-SECBINFHSA-N 218.300 1.704 0 1 BDAF Nc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1 29476960 NNTHPARIDOLRKT-UHFFFAOYSA-N 248.238 1.466 0 1 BDAF CC[C@H](C)C(=O)OCN1C=CN(C)/C1=C/N=O 135881095 CIXRCKUDNVQKFX-CBFJXKFUSA-N 239.275 1.817 0 1 BDAF O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)C1=CCCCN1C3 238762802 RBHZJMPNNPIYCI-SGMGOOAPSA-N 246.354 1.997 0 1 BDAF C[C@H]1CC(=O)O[C@@]2(C1)C[C@H]1CC[C@H]2CN1C 257467836 KUBGFNFNLFGTGA-KQXIARHKSA-N 223.316 1.812 0 1 BDAF endogenous,in-man C[C@H](Cc1nc2cnc(Cl)[nH]c-2n1)N(C)C 587191879 OYYWMHLSEHCYPS-ZCFIWIBFSA-N 239.710 1.451 0 1 BDAF N[C@@H](CC(=O)Nc1ccc(F)cc1)N=O 957654205 BMVKBRAGIZZFEE-MRVPVSSYSA-N 211.196 1.206 0 1 BDAF CCN1C[C@H](CNC(C)=O)Cc2ccccc21 1772626689 TVPLTLRWEPHDMW-LBPRGKRZSA-N 232.327 1.821 0 1 BDAF CSCCC[C@@H](CCC(=O)O)C(=O)O 13519074 AXRGKFNGKGNVEI-ZETCQYMHSA-N 220.290 1.695 0 1 BDAF in-vivo CN1C(=O)c2cccnc2N[C@@H]1c1cccnc1 25973274 KINIQJPVHFFXKX-LBPRGKRZSA-N 240.266 1.673 0 1 BDAF O=C1NC(=O)c2c1c1c(c3[nH]ccc23)CCC1 28569089 NMFHMHLMLQVGMW-UHFFFAOYSA-N 226.235 1.540 0 1 BDAF in-vivo COC(=O)c1ccc2c(c1)C[C@H]1CNC[C@H]2C1 101025720 SUAOTTUOTKDAFW-BXKDBHETSA-N 231.295 1.722 0 1 BDAF O=C(/C=C(\O)C(=O)O)Nc1ccc(F)c(F)c1 101489178 NKWMJHLLWJCMSB-YWEYNIOJSA-N 243.165 1.430 0 1 BDAF CSc1nnc(C)c2c(C)nc(C)n12 29409997 LPKXDOWFZMQKRO-UHFFFAOYSA-N 208.290 1.771 0 1 BDAF BC(C)(C)OC(C)(C)COBr 2356707411 WHQRLUHYULYRFG-UHFFFAOYSA-N 222.919 1.477 0 1 BDAF COc1ccc(-n2cc3ncnc(O)c3n2)cc1 45321481 GRMLZRHWTXSOLS-UHFFFAOYSA-N 242.238 1.530 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cccc(O)c2[nH]1 587246143 DUUHRNMFVNQRMM-BQBZGAKWSA-N 203.245 1.473 0 1 BDAF Oc1ncnc2[nH]c(-c3ncccc3Cl)nc12 587064521 BSTUKGOYSAPCIV-UHFFFAOYSA-N 247.645 1.774 0 1 BDAF CCNC(=O)CCc1nc2ccc(CO)cc2[nH]1 587231223 UMFNUOUJKQOZJD-UHFFFAOYSA-N 247.298 1.124 0 1 BDAF BrC1=NO[C@]2(C1)CN1CC[C@@H]2C1 169356854 JDEFLZPKXLSGNJ-HTRCEHHLSA-N 231.093 1.189 0 1 BDAF O=C(OC1CCCCC1)P(=O)(O)O 3653712 BPNYNXIVYOWIML-UHFFFAOYSA-N 208.150 1.633 0 1 BDAF CN1C[C@@H]2CC[C@@H](C1)C2(O)c1ccccc1 100948000 BEWGTHOWZXPDEG-STQMWFEESA-N 217.312 1.846 0 1 BDAF CN(N)C[C@H](O)c1ccc2ccccc2c1 64499013 DQLYUTDYPXOKAH-ZDUSSCGKSA-N 216.284 1.679 0 1 BDAF O=C(O)c1cc2nc3ccccc3c(O)n2n1 100971067 AEHUSIGGNFGHEV-UHFFFAOYSA-N 229.195 1.286 0 1 BDAF NC1=N[C@@H](CCOc2cc(F)cc(F)c2)CO1 117250874 FYGATFDSMHGWMT-VIFPVBQESA-N 242.225 1.447 0 1 BDAF O=C(O)[C@@H]1C=CC(Br)=CC1 26265916 OWTLWKOJOVNTSK-RXMQYKEDSA-N 203.035 1.926 0 1 BDAF CSCCC(NC(=O)CCC(=O)O)=C(O)O 69488816 UIVRWJNVRDRTHL-UHFFFAOYSA-N 249.288 1.006 0 1 BDAF endogenous,in-vitro COc1ccc([C@H]2CC(=O)CC(=O)N2)cc1OC 40828341 PLXAXZXLABPQBV-SNVBAGLBSA-N 249.266 1.224 0 1 BDAF C=C(NC(C)=O)c1nc2cnc(Cl)[nH]c-2n1 587203909 PZCUQXNRPARMKR-UHFFFAOYSA-N 237.650 1.065 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H]3C1CC1 587562070 OUFPKPLLYYIWEH-ZETCQYMHSA-N 243.266 1.876 0 1 BDAF C[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1=O 587561193 FDDOJBDYEQGUPO-RXMQYKEDSA-N 245.238 1.201 0 1 BDAF O=C(O)c1ccc2c(c1)N/C(=C\Cl)NC2=O 957584886 PRAVBYSHKKNCLU-XBXARRHUSA-N 238.630 1.578 0 1 BDAF C[C@]1([C@H]2CC[C@H](N)C2)NCCc2ccc(O)cc21 963329601 PIPBLVKURICBIT-SLEUVZQESA-N 246.354 1.881 0 1 BDAF COc1ccc2nc3[nH]c(=O)n(C)c3cc2c1 13824607 RXZNLEUDXVTIQC-UHFFFAOYSA-N 229.239 1.423 0 1 BDAF CN1CC[C@]2(N)C[C@H]1Cc1ccc(O)cc12 26383171 LCDVKHXYUIXHBW-MFKMUULPSA-N 218.300 1.197 0 1 BDAF COc1c(O)cc2c(c1OC)C=[N+](C)CC2 28824872 FBTVHOVKCOJXHO-UHFFFAOYSA-O 222.264 1.027 0 1 BDAF CC(=CCC[C@@H](C)CC(=O)O)C(=O)O 2356447972 KWIQWVWDQRSGSQ-SSDOTTSWSA-N 200.234 1.908 0 1 BDAF O=C(NN1CCC=CC1=O)c1ccccc1 26015731 RUMVMYVINCHWRG-UHFFFAOYSA-N 216.240 1.120 0 1 BDAF COc1cc2c(CCNC(C)=O)c[nH]c2cn1 197280002 GBAPPNMHYKMULQ-UHFFFAOYSA-N 233.271 1.250 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C)nc2[nH]1 587236402 WBPIUTMBSSCVID-SFYZADRCSA-N 230.271 1.116 0 1 BDAF Oc1nc(O)c2ccc(-c3cscn3)nc2n1 587564331 PVGKIHOABIYCJR-UHFFFAOYSA-N 246.251 1.560 0 1 BDAF CCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O 14972731 KRFZZHACLHGMCH-UHFFFAOYSA-N 230.695 1.839 0 1 BDAF in-vivo CC[C@H](C)OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 17211210 WZTMXURDBJHVLQ-SVSWQMSJSA-N 242.271 1.206 0 1 BDAF COc1ccc(-c2ncc3cnnc(O)n23)cc1 29416684 QQDDAMXTCAZVFH-UHFFFAOYSA-N 242.238 1.506 0 1 BDAF O=C1CCC(c2cccc(-n3ccnc3)c2)=NN1 29212135 WZXOPORJXLMKNA-UHFFFAOYSA-N 240.266 1.486 0 1 BDAF CC[C@H](C)[C@@H]1C(=O)OCc2ccc(C=O)n21 2356430069 DTQAIBGECRUYJX-GZMMTYOYSA-N 221.256 1.945 0 1 BDAF O=C1C=CC(=C[C@H](O)[C@H](O)c2ccccc2)O1 2356524255 XDLSRIVPCBODNQ-WCQYABFASA-N 232.235 1.078 0 1 BDAF C[C@H](O)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O 2356549062 PKWNCVDFYCIMGY-DRZSPHRISA-N 228.332 1.616 0 1 BDAF CC(C)(O)C=Cc1cc(C=O)ccc1O 2356628804 GEZNZIMPYNLYAN-UHFFFAOYSA-N 206.241 1.989 0 1 BDAF C/C=C/c1ccc(O)cc1C(=O)[C@@H](C)O 35457036 CVVAZTXODQXLLW-MPJRPATESA-N 206.241 1.989 0 1 BDAF O=C1C=C[C@@H](OCc2ccccc2)O[C@@H]1CO 217461288 JJTUNOIOZIGXES-OLZOCXBDSA-N 234.251 1.046 0 1 BDAF CN(C)CCOc1cncc(N2CCC2)c1 474609893 WTCYXSGBHCPBQL-UHFFFAOYSA-N 221.304 1.232 0 1 BDAF COC(=O)CC[C@H](N)c1nc2c(C)ccnc2[nH]1 587259183 HQAWZBOSXKVICD-QMMMGPOBSA-N 248.286 1.219 0 1 BDAF CCC(=O)NCCc1cc(OC)ccc1F 1857562239 ALLXMVNJRSIKGD-UHFFFAOYSA-N 225.263 1.903 0 1 BDAF C/C=C/c1oc(=O)c(C)c(OC)c1C=O 13398444 WRUSPRWTCGCGGF-SNAWJCMRSA-N 208.213 1.802 0 1 BDAF CC(=O)c1ccc2c(c1)C[C@H]([C@@H](C)CO)O2 13462597 HGBVBPVTPLNHEP-ISVAXAHUSA-N 220.268 1.821 0 1 BDAF O=C(N[C@@H]1COC1=O)c1ccc2ccccc2c1 58638753 TZJSJMLTEDDSKK-GFCCVEGCSA-N 241.246 1.495 0 1 BDAF CC(C)Cc1nn2c(O)cc(=O)nc2s1 100657812 PXBNDASCPYMYEB-UHFFFAOYSA-N 225.273 1.055 0 3 BDAF COC(=O)N[C@@H]1C[C@H]2C=C[C@H]1[C@H]1C=C[C@@H]21 105282850 IUVLTZHVTWTPNI-ORMBPQIASA-N 205.257 1.719 0 3 BDAF O=c1cc(CN2CCOCC2)c2ccccc2o1 72136885 LCTBOMWNBOCCKS-UHFFFAOYSA-N 245.278 1.625 0 3 BDAF O=C(O)C1=NCCc2c1[nH]c1ccc(O)cc21 40866535 PIRBJYLBALJJOK-UHFFFAOYSA-N 230.223 1.303 0 1 BDAF CC(C)CNC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 232601875 MQZLINDXEIXGOM-CHWFTXMASA-N 237.299 1.282 0 1 BDAF O=C1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccccc1 618011892 LRHBQKQWQJYTHM-KKZNHRDASA-N 248.307 1.299 0 1 BDAF Nc1ncc(-c2cccnc2)c(C2CC2)n1 299834238 RDOQLBXEBHXYRQ-UHFFFAOYSA-N 212.256 1.998 0 1 BDAF COC(=O)[C@@H]1CC(=CN(C)C)C(SC)=N1 1857623551 XYWJCBNSRQRFDH-QMMMGPOBSA-N 228.317 1.139 0 1 BDAF Cc1ccnc2[nH]c(/C=C/S(C)(=O)=O)nc12 586925687 IBGOAXPGJHSTON-GQCTYLIASA-N 237.284 1.282 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(F)c(C)c2[nH]1 587235679 PVGGTIKLQYWTKP-JGVFFNPUSA-N 247.273 1.860 0 1 BDAF c1ccc(-n2nnc(-c3nccs3)n2)cc1 12726047 KDXUGQSUAREBJE-UHFFFAOYSA-N 229.268 1.786 0 3 BDAF Cc1cccc(C(=N)c2c(C)[nH]n(C)c2=O)c1 169328124 YFFZSGQOVWNTFP-UHFFFAOYSA-N 229.283 1.746 0 1 BDAF C[C@]12CCC(=O)N1[C@H](CO)Cc1ccccc12 169534930 QIMWPAMDRZBKBA-SMDDNHRTSA-N 231.295 1.441 0 1 BDAF Cc1ccc(NC(=O)[C@H](CN(C)C)N=O)cc1 169688114 FGQPOJWCIMHHIJ-NSHDSACASA-N 235.287 1.630 0 1 BDAF Cc1ccc(CCc2cc(=O)c(=O)[nH][nH]2)cc1 205884459 BTDXHRRSMHSFOP-UHFFFAOYSA-N 230.267 1.157 0 1 BDAF O=C1c2cccnc2[C@@H](O)N1Cc1cccs1 4034503 CUTMJYFXWZIUHJ-GFCCVEGCSA-N 246.291 1.790 0 3 BDAF CC(C)[C@H](N)C(=O)CCCCCC(=O)O 103178413 IUCIYBFQQFVGFW-NSHDSACASA-N 215.293 1.574 0 1 BDAF COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2 103230041 FFYMAEUFKKHPKE-HWKANZROSA-N 231.207 1.008 0 1 BDAF CCn1c(-c2nonc2N)nc2cc(O)ccc21 28459822 SMOIUJIEWOAXRW-UHFFFAOYSA-N 245.242 1.394 0 1 BDAF Cc1c(Cl)sc2c1CN1CC(=O)NC1=N2 27209535 RQPBTSGBEXRSNK-UHFFFAOYSA-N 241.703 1.643 0 1 BDAF CCC(=O)N1CCCC[C@@H]1c1cnccn1 72187716 VCZGHZIFTYBASX-LLVKDONJSA-N 219.288 1.940 0 1 BDAF O=C(CNO)Cc1c[nH]c2cccc(F)c12 36159943 REUACIOZIJJQOZ-UHFFFAOYSA-N 222.219 1.397 0 1 BDAF COc1cc2c(cc1OC)CC(C)(C)[N+]([O-])=C2 34502807 GCRKEHSDKAOUCX-UHFFFAOYSA-N 235.283 1.968 0 1 BDAF O=C1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 1911583371 LKYUHBYSXIFSFY-WGBDABJCSA-N 220.316 1.092 0 1 BDAF O=C(O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 43060314 XAVFGDZINHIWPZ-SNVBAGLBSA-N 248.238 1.431 0 1 BDAF COc1cc(OC)c2c(c1C)[C@@](C)(O)OC2=O 84653382 WPJVKIYCVOLCNU-LBPRGKRZSA-N 238.239 1.348 0 1 BDAF Cc1cc(O)c2c(=O)c3c(oc2c1)[C@@H](O)C[C@@H]3O 238786973 QLQRHWHIJOAONW-YUMQZZPRSA-N 248.234 1.278 0 1 BDAF COC(=O)/C=C/Cc1ccc(O)c(OC)c1 238742723 DDSRVFWTSCQXGY-HWKANZROSA-N 222.240 1.673 0 1 BDAF C[C@@H]1N[C@@H]2[C@H](N[C@@H]3CC[C@H](F)C[C@@H]23)S1 605746529 BYDCDNFLOBOWJU-PIAOCPBHSA-N 216.325 1.474 0 1 BDAF Cc1nccc2[nH]c(C[C@H](C)N(C)C)nc12 587192594 WKOMUKBLFVOAFN-QMMMGPOBSA-N 218.304 1.759 0 1 BDAF C/C(=C\CC(=O)O)NNc1ccccc1 1615351 GPEMRXNVWZJWCF-VQHVLOKHSA-N 206.245 1.982 0 1 BDAF CCOC(=O)[C@H](OC(C)=O)c1ccccc1 1755538 VTVRQPAFUYRQQH-LLVKDONJSA-N 222.240 1.854 0 1 BDAF biogenic CC[C@@]1(C2=NCCN2)COc2ccccc2O1 26001779 GPTOXCFVXXUZSO-ZDUSSCGKSA-N 232.283 1.608 0 1 BDAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@]1(CO)[C@@H](O)C2 2356366322 FPABVWPLCLVUBY-IKOXMDCHSA-N 240.343 1.451 0 1 BDAF Cc1ccc2c(c1)N=C1[C@@H](O)CCN1C2 2356638642 MQMDYSJKWNTODR-NSHDSACASA-N 202.257 1.605 0 1 BDAF CCc1cncc([C@H]2CN3CC[C@@H]2C3)n1 26821451 IWRPWPBGAJHHHO-KOLCDFICSA-N 203.289 1.458 0 1 BDAF O=C1c2ccncc2C(=O)N1Cc1ccncc1 40977437 DJWMRJKONXPMIS-UHFFFAOYSA-N 239.234 1.273 0 1 BDAF O=S(=O)(O)Oc1ccc(C(F)F)cc1 95561916 XFZBMXOEFQYZPS-UHFFFAOYSA-N 224.184 1.806 0 1 BDAF CC(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1 587255557 KXESQOVWUGGXES-GFCCVEGCSA-N 245.282 1.412 0 1 BDAF NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12 28367289 ACLJKEBNZAPJKS-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF C[C@@H](O)CCCCC[C@H](O)CC=CC(=O)O 2356786639 BAFMYYVGHUWMQJ-MNOVXSKESA-N 230.304 1.710 0 1 BDAF C1CN[C@H]2[C@@H](C1)[C@@H]1NCCC[C@H]1[C@H]1CCCCN21 238732937 MGZIREWUQNMGME-VQJWOFKYSA-N 249.402 1.548 0 1 BDAF C[C@@H]1CCC[C@]2(CC[C@@H](O)[C@@H](C)O2)O1 232406402 FHLZKMYUVAGRFB-DBIOUOCHSA-N 200.278 1.832 0 1 BDAF COc1ccc(O)cc1OC[C@@H]1CCCN1C 473089758 LUMHKBSLNLNGBS-JTQLQIEISA-N 237.299 1.874 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(Cl)nc2[nH]1 587204611 XOSKPPACZLQBOW-UHFFFAOYSA-N 236.662 1.718 0 1 BDAF CC(C)[C@](C)(O)c1nc2cc(F)cnc2[nH]1 586888573 KWQFAXMRCZXXRK-NSHDSACASA-N 223.251 1.961 0 1 BDAF Cc1c(O[C@H](C)C2=NCCN2)cccc1N(C)C 27656083 MJIPBMLKTQAHCQ-LLVKDONJSA-N 247.342 1.830 0 1 BDAF [O-][n+]1cc(-c2ccccc2)[n+]([O-])c2c1CCCC2 2994057 FPGHZUBLJMWJOP-UHFFFAOYSA-N 242.278 1.499 0 1 BDAF O=C1C[C@H]2CC[C@H]3C[C@@]2(O1)[C@@H]1CCCCN31 2356448007 MFBRUAIJIVVZGG-BLFANLJRSA-N 221.300 1.709 0 1 BDAF Cc1cc(C)c(O[C@@H](C)C2=NCCN2)cc1N 27705776 GTZRKOPFUNKNSZ-JTQLQIEISA-N 233.315 1.655 0 1 BDAF Clc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1 1911581733 YMXSEXVSDUSENY-XHNCKOQMSA-N 224.691 1.864 0 1 BDAF COC(=O)/C=C1\[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 299806850 YXWQILFVBAISMA-ZNRWLOTQSA-N 222.284 1.513 0 1 BDAF N[C@@H](c1ccsc1)c1nc2cnnc(O)c2[nH]1 587025943 JFZVIUVXBABVKX-ZETCQYMHSA-N 247.283 1.168 0 1 BDAF COC(=O)c1ccnc2[nH]c([C@@H](N)C(C)C)nc12 587258933 MXBFXQRUXDRGEG-QMMMGPOBSA-N 248.286 1.400 0 1 BDAF CC(=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587406608 STIIFSSNQFWQEQ-CYBMUJFWSA-N 233.267 1.890 0 1 BDAF O=C(O)/C=C/C=C/c1nc2cc(O)ccc2[nH]1 587967914 KGOSHKIXJKSIFR-ZPUQHVIOSA-N 230.223 1.923 0 1 BDAF COc1cccc2[nH]cc([C@H](N)N=O)c12 957950222 BOJLXRDJVQTUAP-SNVBAGLBSA-N 205.217 1.900 0 1 BDAF COc1ccc2[nH]cc3c2c1C[C@H](NC(C)=O)C3 13762981 PXAVOXIFTCTBHZ-SNVBAGLBSA-N 244.294 1.780 0 1 BDAF CNc1nc2ccccc2n2c(C)nnc12 6781895 RPGTYPSJSXHLLB-UHFFFAOYSA-N 213.244 1.628 0 1 BDAF CN/C(=C\[N+](=O)[O-])CC[C@@H]1CCOC1 103203255 MEJGZBHRGWBDKV-WSQKDGNHSA-N 200.238 1.141 0 1 BDAF COc1ccc2c3c1CCC[C@H]3CN(C(=N)N)C2 27763094 QXMMQNXWHZTAPW-VIFPVBQESA-N 245.326 1.824 0 1 BDAF CCn1c(-c2c(N)noc2C)nc2cnccc21 28462026 ZUEQSBHDLQSGFM-UHFFFAOYSA-N 243.270 1.997 0 1 BDAF N=CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O 69488536 DKYVRGRBWVCGBN-LLVKDONJSA-N 231.255 1.360 0 1 BDAF endogenous,in-vitro C[C@@H]1C[C@@H](O)CC(C)(C)[C@@]1(O)C=CC(=O)O 2356562473 XQMQNQUWBFJLCF-KBVBSXBZSA-N 228.288 1.175 0 1 BDAF CC[C@@H]1OC(C)(C)O[C@@H]2[C@H](C)C(=O)O[C@@]12C 2356695648 PNQJVJWMCMKFJT-UOKLYIGXSA-N 228.288 1.868 0 1 BDAF CCCCN=c1sc(O)nc2cc(C)nn12 299846562 UNGVUBZUWZKKSM-UHFFFAOYSA-N 238.316 1.506 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](/C=C/N(C)C)O2 587386277 HYGYVQXBIWAMPC-YEZKRMTDSA-N 246.310 1.986 0 1 BDAF COC(=O)c1cc2nc([C@H]3CCOC3)[nH]c2cn1 586911992 NNMBOGVILUYFIX-ZETCQYMHSA-N 247.254 1.248 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(O)c2[nH]1 587236545 XONGBOBUUFWOCY-RQJHMYQMSA-N 231.255 1.118 0 1 BDAF CC(=O)Oc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13824567 CSGLLYIVUUWVNS-UHFFFAOYSA-N 243.222 1.330 0 1 BDAF CC[C@@H](C)OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 17211207 WZTMXURDBJHVLQ-ZJDVBMNYSA-N 242.271 1.206 0 1 BDAF Nc1ncnc2c1nc1n2Cc2ccccc2N1 66259080 UCORCQRXDMBSJG-UHFFFAOYSA-N 238.254 1.514 0 1 BDAF O=C(O)CC=C(CCCCCC(=O)O)C(=O)O 2356754613 FJEOWKWJJXFJGT-UHFFFAOYSA-N 244.243 1.507 0 1 BDAF COc1c(O)cc(O)c2c(=O)oc(C)cc12 2356796297 NCFXFODTGUHYTG-UHFFFAOYSA-N 222.196 1.521 0 1 BDAF CC(C)(C)OC(=O)N1C(=O)OC[C@H]1CC(=O)O 2356851493 QHZQDSBRJQQLIV-ZCFIWIBFSA-N 245.231 1.217 0 1 BDAF C[C@H](NC(=O)C(=O)O)c1cccc2c1CCCC2 35260774 AZPYIZVYQPQTNO-VIFPVBQESA-N 247.294 1.827 0 1 BDAF O=C1NCCN(c2ccoc2-c2ccccc2)N1 45367463 BIZDYTHCFMHARZ-UHFFFAOYSA-N 243.266 1.981 0 1 BDAF C[C@H]1CCO[C@H](c2nc3cc[nH]c(=N)c3[nH]2)C1 586917147 MSLAQJLGXHJNFJ-CBAPKCEASA-N 232.287 1.858 0 1 BDAF CC(C)(C)C(=O)OCN1CCC[C@H]1[C@H](N)N=O 957689036 ROQBYKQGQJQTBQ-DTWKUNHWSA-N 243.307 1.049 0 1 BDAF CC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@H]12 1857557414 GOWFDSSFDPDJJY-KGLIPLIRSA-N 246.310 1.292 0 1 BDAF Nc1nccn2cc(-c3ccco3)nc12 1772646347 ZRFUMTCQUVYJSS-UHFFFAOYSA-N 200.201 1.572 0 1 BDAF C=CC=CCC[C@@H](O)[C@@H](O)CCC=CCO 2356728544 MNXADTNACOINFR-OLZOCXBDSA-N 226.316 1.559 0 1 BDAF C[C@@H]1C[C@H](O)c2oc(=O)c3c(O)cc(O)cc3c21 2356802320 SCFMVUPTCSDHNB-ANLVUFKYSA-N 248.234 1.745 0 1 BDAF S=C(S)N(c1cnc[nH]1)c1cnc[nH]1 66065891 SYDKABSSGMUGSU-UHFFFAOYSA-N 225.302 1.486 0 1 BDAF CCOC(=O)c1ccc(OS(=O)(=O)O)cc1 31708204 LJXYMXIWXRFOHR-UHFFFAOYSA-N 246.240 1.045 0 1 BDAF in-vitro C/C=C(/C=C(\C)CC[C@H](O)[C@@H](C)C(N)=O)CO 222108776 LNSBFHJMWYVCRZ-XPFBTOFJSA-N 241.331 1.134 0 1 BDAF C=C(Oc1cccc(C(=O)O)c1O)C(=O)O 87613188 RFJWXQPFGYFIBS-UHFFFAOYSA-N 224.168 1.068 0 1 BDAF in-vitro C[C@@H]1CC(=O)[C@H]2[C@@H](CCN3CCC[C@H]23)O1 238769003 UWEZAKANYNBIOG-IQIPOGNMSA-N 209.289 1.217 0 1 BDAF C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO 96086434 ZVWPMYHMXUXIMC-CBAPKCEASA-N 223.297 1.635 0 1 BDAF O=C(O)[C@@]12C[C@H]3[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42 618001849 LGHDVXOFGRPNIV-BETZYZPTSA-N 202.253 1.465 0 1 BDAF CCNC(=O)NC[C@H]1CCc2ccccc2N1C 473112943 GROVGDFLIKUQFO-GFCCVEGCSA-N 247.342 1.757 0 1 BDAF O=c1nc2sc3c(c2c2[nH]ncn12)CCCC3 103685225 NXKOCFBHDLVBKC-UHFFFAOYSA-N 246.295 1.511 0 3 BDAF c1cncc(O[C@@H]2COCCN(C3CCC3)C2)c1 2356298026 NBOIKNCFWMXWDA-AWEZNQCLSA-N 248.326 1.714 0 1 BDAF NNc1[nH]ncc2c3cc(O)ccc3nc1-2 100754901 HOIPYECHFRONRK-UHFFFAOYSA-N 215.216 1.054 0 1 BDAF Cc1nc(C)c([C@H]2CN3CC[C@@H]2C3)nc1C 26830098 XMIUIQVXHRVICM-NEPJUHHUSA-N 217.316 1.821 0 1 BDAF COC(=O)[C@H](c1cccc(N)c1)[C@H]1CCCCN1 64409769 ITXNZCYPEALEPN-CHWSQXEVSA-N 248.326 1.668 0 1 BDAF CC[C@@H]1Cc2c(C)nc3ncnn3c2N1C(C)C 28006925 LOIBXEKWAMXNBZ-SNVBAGLBSA-N 245.330 1.982 0 1 BDAF O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 72110255 ODOCYLBOPBXCFM-DJLDLDEBSA-N 230.271 1.481 0 1 BDAF CCCn1cc2c(ccc3nc(N)nc(N)c32)n1 45227514 TYNNONRSZZKEGM-UHFFFAOYSA-N 242.286 1.554 0 1 BDAF CCCCCCc1nnnn1[C@H]1CCOC1=O 84653942 ROFFJCHENFYDEU-VIFPVBQESA-N 238.291 1.284 0 1 BDAF C[C@H](O)Cc1nc2cc3c(cc2[nH]1)OCO3 586891808 PNMUKSILGCATRJ-LURJTMIESA-N 220.228 1.215 0 1 BDAF Cc1c(F)ccc2nc([C@@]3(N)CCOC3)[nH]c12 587248076 BYXIPDQDASYZTA-GFCCVEGCSA-N 235.262 1.585 0 1 BDAF O=C(O)COCc1nc2c(Cl)ccnc2[nH]1 587563663 WEWIXOOPUCNPKL-UHFFFAOYSA-N 241.634 1.213 0 1 BDAF CCOC(=O)/C(C)=C/NC(=O)c1ccccc1 136980017 BTJYNBPXBVJVIN-MDZDMXLPSA-N 233.267 1.883 0 1 BDAF Cc1n[nH]c2ccnc(OC3CCN(C)CC3)c12 146676129 RVULRXYZRMAFSJ-UHFFFAOYSA-N 246.314 1.739 0 1 BDAF O=c1cc2c(Br)cccc2c(O)[nH]1 167822911 SKKAZBVQAQLXHQ-UHFFFAOYSA-N 240.056 1.996 0 1 BDAF CN1C(=O)c2cccnc2N[C@H]1c1cccnc1 25973282 KINIQJPVHFFXKX-GFCCVEGCSA-N 240.266 1.673 0 1 BDAF C[C@H]1C(=O)NN=C1c1ccc(-n2ccnc2)cc1 100698268 CUUNRMYFRFXWPI-SECBINFHSA-N 240.266 1.342 0 1 BDAF CC(C)(C)NC[C@@H](O)COC(C1CC1)C1CC1 28757630 VEVOYGOKIZRJNA-GFCCVEGCSA-N 241.375 1.941 0 1 BDAF C[C@@]12CC[C@@H]([C@H](CCO)C1)[C@@](C)(CCO)O2 2356423108 OCVMQZTUMWZHLP-YVECIDJPSA-N 228.332 1.715 0 1 BDAF COCCc1c(O)cc(OC)c(C(C)=O)c1O 2356593258 DCQHXENGGIJINP-UHFFFAOYSA-N 240.255 1.498 0 1 BDAF CCCN1CCN(c2nc3cnccc3o2)CC1 38308816 LETRVEICZLOSLJ-UHFFFAOYSA-N 246.314 1.755 0 1 BDAF CCCC[C@@H](C[PH](O)(O)C(C)=N)C(=O)O 78448345 FCKMNZYMCODBGC-QMMMGPOBSA-N 237.236 1.439 0 1 BDAF CN(C)CCNc1cc(C(C)(C)C)nc(N)n1 40973192 RSDMQJWHMWOFOS-UHFFFAOYSA-N 237.351 1.330 0 1 BDAF Cc1cc(-c2ccccc2)nn(CC(=O)O)c1=N 377453221 NUBDOOJNLWVPHS-UHFFFAOYSA-N 243.266 1.423 0 1 BDAF COC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587399339 IKAZMXKZHDNGSP-ZDUSSCGKSA-N 235.283 1.948 0 1 BDAF CC(C)(CC(=O)O)Cc1nc2cnncc2[nH]1 587955523 MBUGBEVYNFWQAJ-UHFFFAOYSA-N 234.259 1.396 0 1 BDAF C=C(NC(C)=O)c1nc2cccc(OC)c2[nH]1 587202914 IDPPUUXTZADRRW-UHFFFAOYSA-N 231.255 1.678 0 1 BDAF COc1cccc2c1c([C@@H](N)N=O)cn2C 957968185 XAIXTQRUKHNNCY-NSHDSACASA-N 219.244 1.911 0 1 BDAF C/C(=C1/SC(=O)NC1=O)c1ccncc1 1857597162 JMHATKWSOLXIMA-VURMDHGXSA-N 220.253 1.796 0 1 BDAF N[C@H](Cn1ncc2ccc(Cl)cc21)C(=O)O 1772615918 DMWODZUWOXYIQO-MRVPVSSYSA-N 239.662 1.102 0 1 BDAF O=c1ccn(Cc2ccc(F)cc2)cc1O 1772615265 JSFCKWQHNQGMAZ-UHFFFAOYSA-N 219.215 1.741 0 1 BDAF COC(=O)c1ccc2c(CCO)c[nH]c2c1 15935054 YDNLNENHCDBKHG-UHFFFAOYSA-N 219.240 1.489 0 3 BDAF CCOP(=O)(OCC)[C@H]1CCCOC1=O 1620535 WYXBTGCFOPOZLW-QMMMGPOBSA-N 236.204 1.958 0 1 BDAF O=c1c2c([nH]c3cccc4ncn1c43)CCC2 1634567 GOKNRDNWMQIRMM-UHFFFAOYSA-N 225.251 1.665 0 1 BDAF CC(=O)OCC(C)=CC[C@@H]1C[C@H](O)CC[C@@H]1O 2356415229 DTHXMJGGCSZXQA-UPJWGTAASA-N 242.315 1.408 0 1 BDAF COC(=O)c1cc2c(s1)C[S@@](=O)C2 3913677 BZGCGGBMHNVJPN-CYBMUJFWSA-N 216.283 1.297 0 3 BDAF CCOC(=O)c1c(C)nsc1S 6507017 KQXQFBZPLYAJCK-UHFFFAOYSA-N 203.288 1.917 0 1 BDAF CN(C)C(=O)Nc1c(O)oc2ccccc2c1=O 103568554 MJVBFQCIKMGWKN-UHFFFAOYSA-N 248.238 1.592 0 1 BDAF Cn1ccnc1[S@](=O)Cc1cccnc1 27634983 PJFPOQYCQLTUCR-HNNXBMFYSA-N 221.285 1.123 0 1 BDAF C[C@H](O)CC[C@H]1OC(=O)c2ccc(O)cc21 2356575961 IMUDJPJBCPARAW-WRWORJQWSA-N 222.240 1.765 0 1 BDAF C=CC=C(C)CC[C@@H](O)C[C@H](O)CC(=O)OC 2356703086 LMFWMDRALYGQES-NEPJUHHUSA-N 242.315 1.574 0 1 BDAF CC(=O)c1cc2cc([C@H](O)CO)oc2cc1O 525915120 DFXCGDYLXYUYLP-SNVBAGLBSA-N 236.223 1.367 0 1 BDAF biogenic Cc1ccc2nc([C@H](N)[C@H](C)F)[nH]c2n1 587125080 QRLXJDIILALAHX-POYBYMJQSA-N 208.240 1.624 0 1 BDAF Cc1nccc2[nH]c([C@H]3CSCC(=O)N3)nc12 587043038 OZKIPGFUJFYGLB-MRVPVSSYSA-N 248.311 1.170 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2c(Cl)ncnc2[nH]1 587121988 AXCCXBYQPQIQSC-IUYQGCFVSA-N 229.646 1.364 0 1 BDAF CC[C@H](O)c1nc2ccc(C(N)=O)cc2[nH]1 586901394 UDRCHVMODHZZBC-VIFPVBQESA-N 219.244 1.105 0 1 BDAF NC(=O)c1c(O)c2n(c1N)[C@@H]1CCCC[C@H]1C2 957999530 HTDULVBOIQHYSA-NKWVEPMBSA-N 235.287 1.162 0 1 BDAF CCCCCC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO 5820581 JWZVDINGVWOBKH-MXWKQRLJSA-N 230.304 1.099 0 1 BDAF in-vitro CN(C)[C@@H](c1ccccn1)C1COCOC1 169322984 DJYMCQPENYVSDL-GFCCVEGCSA-N 222.288 1.305 0 1 BDAF O=c1cc(Cc2ccccc2Cl)[nH][nH]c1=O 205759009 JAQHPNDRJKKANW-UHFFFAOYSA-N 236.658 1.307 0 1 BDAF COC(=O)[C@@H]1[C@H](C)OC(=O)N[C@H]1c1ccccc1 7992452 YKGSFWJBAXDIPM-GDPRMGEGSA-N 249.266 1.645 0 1 BDAF Cc1ccnc(-n2nc(C)c(C)c2C)n1 103170911 XNHLLOLZKFKUPP-UHFFFAOYSA-N 202.261 1.896 0 1 BDAF CC(=O)C1SCC(N(C)C)CS1 103185386 WQSPDHYMUSNPFK-UHFFFAOYSA-N 205.348 1.312 0 1 BDAF C[C@@H](O)C=C[C@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2 2356505754 OSLIAKPCKSPDOS-MGAJPHDKSA-N 224.300 1.698 0 1 BDAF COC(=O)C=C[C@@H](O)CCCCCC[C@H](C)O 2356857058 SGEZQWKVVXLPTP-RYUDHWBXSA-N 244.331 1.798 0 1 BDAF CC[C@H](C)[C@@H](N)C(=O)N1CCCC1=C(O)O 69487218 BPKBPSVIQZURTE-IONNQARKSA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1)CO2 73163168 DAEZAXIEKCUESJ-JOYOIKCWSA-N 221.256 1.284 0 1 BDAF O=C(c1cc(Cl)co1)N1C[C@H]2CNC[C@@H]2C1 95575833 HLOGNWFNJMJTFF-HTQZYQBOSA-N 240.690 1.224 0 1 BDAF CNc1cncc([C@H]2CCCN(C)C2)n1 621431523 NKXAWBMJQKUMTJ-VIFPVBQESA-N 206.293 1.328 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccccc2[nH]1 587236471 WPLVQEQQJNHKOX-HTQZYQBOSA-N 215.256 1.412 0 1 BDAF CC(C)[C@H](N)c1nc2cnc(Cl)[nH]c-2n1 587259626 YFXIKOAFHTZOFT-LURJTMIESA-N 225.683 1.614 0 1 BDAF C[C@H](O)Cc1nc2cc(Cl)ncc2[nH]1 586893255 UXRJSKGGEPMJER-YFKPBYRVSA-N 211.652 1.535 0 1 BDAF Cc1cc(F)c2[nH]c(C[C@H](C)O)nc2c1 586890371 IQXZAISOPOPNGR-ZETCQYMHSA-N 208.236 1.934 0 1 BDAF C=C1Nc2cc(C(=O)O)ccc2N(CC)C1=O 957698456 XKBSNHZQHUUGAE-UHFFFAOYSA-N 232.239 1.677 0 1 BDAF Nc1ccc([C@@H]2NCCc3ccc(O)cc32)cn1 963340343 GQONOIPLQWFIFS-AWEZNQCLSA-N 241.294 1.605 0 1 BDAF CC=C(CC)C1(CC)C(=O)NC(=S)NC1=O 1857623406 JVZPCUDAUIGZKV-UHFFFAOYSA-N 240.328 1.270 0 1 BDAF Nn1nc(-c2ccccn2)c2sccc2c1=O 1857752634 SKFGFDMJPFZHDX-UHFFFAOYSA-N 244.279 1.234 0 1 BDAF CCCCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO 5820583 JWZVDINGVWOBKH-GMTAPVOTSA-N 230.304 1.099 0 1 BDAF in-vitro C1[C@@H]2[C@H]3C4C5[C@@H]6[C@@H]7C[C@@H]7[C@H]5C35CNCC65[C@H]4[C@H]12 169349677 QOLZMXFTTULWPW-CYBAPLIXSA-N 225.335 1.600 0 1 BDAF C[C@H](c1ccc(F)cc1)c1cc(=O)c(=O)[nH][nH]1 205770323 OUIUZIBDTPYHBB-SSDOTTSWSA-N 234.230 1.354 0 1 BDAF C[C@]12CC(=O)O[C@H](Cc3ccccc31)O2 1634546 DMLTZSFJRDTOJH-RYUDHWBXSA-N 204.225 1.748 0 1 BDAF CCOC(=O)c1cnn2c(CC)nc(C)nc12 26502276 QLCFPIQKMQINLH-UHFFFAOYSA-N 234.259 1.172 0 1 BDAF CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 25968013 ONYNMSUZCIJSTA-UHFFFAOYSA-N 235.266 1.011 0 1 BDAF CCCCC=C1OC(=O)C2=C1CC[C@@H](O)[C@@H]2O 2356555349 RPQMMYCOKKAFTQ-SKDRFNHKSA-N 238.283 1.430 0 1 BDAF CCC[C@H]1CC(=O)N([C@H](CCC)C(N)=O)C1 33966587 HAZDGRIPRJYBOR-VHSXEESVSA-N 226.320 1.289 0 1 BDAF CC(C)(C)NC[C@@H](O)COc1ccc(O)cc1 39214291 SGBTYBFTCQAYEK-LLVKDONJSA-N 239.315 1.520 0 1 BDAF BrC1=NO[C@H]2[C@@H]3CC[C@@H](C[C@H]12)N3 194917650 JVMOFQGPXYZTAZ-ZTYPAOSTSA-N 231.093 1.234 0 1 BDAF CC[C@H]1O[C@H](C(C)C)Cc2[nH][nH]c(=O)c21 199212611 SWNFOIRXDKAAMW-BDAKNGLRSA-N 210.277 1.751 0 3 BDAF C[C@@]1(CO)C=Cc2cc(C=O)ccc2O1 238789784 UNLCPKHCCDBTTN-LBPRGKRZSA-N 204.225 1.656 0 1 BDAF O=c1nc(CCc2ccccc2)[nH]s1 653854028 PDBUUBLEHVGIOZ-UHFFFAOYSA-N 206.270 1.617 0 1 BDAF Cc1cc2c(O)nc(O)nc2nc1C(F)(F)F 587368149 CEBLBTGEAMIVND-UHFFFAOYSA-N 245.160 1.763 0 1 BDAF O=C1CCC(/C=C/c2cccnc2)=NN1 139530602 HDYDKRBRUUPOGL-ONEGZZNKSA-N 201.229 1.361 0 1 BDAF COc1ccc(-c2cn3ccnc(N)c3n2)cc1 1772643149 CFMBMZPRXSWWIY-UHFFFAOYSA-N 240.266 1.987 0 1 BDAF Cc1nc(N(C)C)ncc1C(=O)NCC(C)C 21035033 OAXCVSMVPARXGX-UHFFFAOYSA-N 236.319 1.237 0 1 BDAF c1cnc2cc(N3C[C@H]4C[C@@H]3CN4)sc2c1 28708976 FBYRFQIOGQWIOF-RKDXNWHRSA-N 231.324 1.847 0 1 BDAF C[C@@H]1Cn2c(=O)[nH]c3cc(Cl)cc(c32)CN1 27879284 AXFWLGOWUVPEFD-ZCFIWIBFSA-N 237.690 1.475 0 1 BDAF O=C1C=C[C@H](O)N1CCCCc1ccccc1 71317843 IGDBIXOWYVZOPM-ZDUSSCGKSA-N 231.295 1.726 0 1 BDAF O=C(CP(=O)(O)O)OC1CCCCC1 31439992 QMRILZGPVAIQIT-UHFFFAOYSA-N 222.177 1.040 0 1 BDAF Cc1noc([C@@H]2C[C@H]3CC[C@H]2N(C)C3)n1 253756893 QKALTKQJJQNQFL-OPRDCNLKSA-N 207.277 1.576 0 1 BDAF CCOC(=O)Cc1nc2ccc(Cl)nc2[nH]1 587777367 JFSKQNIMAQXIFK-UHFFFAOYSA-N 239.662 1.717 0 1 BDAF O=C1CCC[C@@H](c2nc3cncnc3[nH]2)CC1 586886471 PYGCAERDTGFSRO-MRVPVSSYSA-N 230.271 1.970 0 1 BDAF Nc1cc2nc(C3CCC3)[nH]c2cc1N 586885263 ZKUKGSHLLPGSRT-UHFFFAOYSA-N 202.261 1.995 0 1 BDAF Cc1cc(C)c2c(c1)N(C)C[C@H](C1=NCCN1)O2 13518855 OZFWWNSMBPWOOR-GFCCVEGCSA-N 245.326 1.502 0 1 BDAF N=c1ccn(CCCCn2ccc(=N)cc2)cc1 29250139 AOSKXNLOPVNIEN-UHFFFAOYSA-N 242.326 1.729 0 1 BDAF Cc1c(O)cc(O)c2c1[C@](C)(O)[C@@H](C)OC2=O 2356335304 XNVSHNAIBWZKBZ-SREIQFSDSA-N 238.239 1.173 0 1 BDAF CC(=O)N(C)CCCCCN(C)C(C)=O 103269405 MVKHWFZJFAMFGN-UHFFFAOYSA-N 214.309 1.113 0 1 BDAF O=C(NCc1ccccc1)c1occc(=O)c1O 59114875 YTTHAVOFJCISHW-UHFFFAOYSA-N 245.234 1.275 0 1 BDAF CC(C)NC[C@H](O)COC(=O)c1ccccc1 25971575 WKLFEQMFZSMKEL-LBPRGKRZSA-N 237.299 1.202 0 1 BDAF CN(C)c1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 29554446 MKOQIVDOPMBHHG-WOPDTQHZSA-N 217.316 1.756 0 1 BDAF C=C(O[C@@H]1C=C(C(=O)O)C=CCC1)C(=O)O 62624997 VJFDVDXXJRSPLZ-VIFPVBQESA-N 224.212 1.331 0 1 BDAF in-vitro O=C1O[C@H]2C[C@H](c3ccccc3)O[C@H](C2)[C@@H]1O 238754229 CZNUNTJCOFEAPI-QCNOEVLYSA-N 234.251 1.193 0 1 BDAF CC(=O)CCC(=O)c1ccc2n1CCC2 95620546 BDWPPPWPSZSWII-UHFFFAOYSA-N 205.257 1.986 0 1 BDAF endogenous,in-man CC(C)(Cl)c1nc2c(O)ncnc2[nH]1 587009050 UFSNFRXHTPFVQZ-UHFFFAOYSA-N 212.640 1.532 0 1 BDAF COc1cc2c3c(c1)O[C@@H](C(C)=O)[C@@H](C2)C3=O 587446502 XYWXTEOOGRPWNB-ZANVPECISA-N 232.235 1.400 0 1 BDAF CC[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587562313 WCWDXPIVCGXZRF-SSDOTTSWSA-N 245.282 1.951 0 1 BDAF Cc1c(F)ccc2nc(C[C@@H](C)O)[nH]c12 586891208 NLULAYWZJZZHTB-ZCFIWIBFSA-N 208.236 1.934 0 1 BDAF Nc1ncccc1Cc1nc2cccc(O)c2[nH]1 587253136 AHJDBOOXIWRKMI-UHFFFAOYSA-N 240.266 1.837 0 1 BDAF Cc1nc2c3c(nc(C)n2c1C)c(C)nn3C 27523299 GJCGYZHZLVGGFO-UHFFFAOYSA-N 229.287 1.850 0 1 BDAF Cc1ccc(C(=O)Cn2ccc[n+]2C)cc1 26397668 XNRKDAOXYHZFEZ-UHFFFAOYSA-N 215.276 1.504 0 1 BDAF Cn1c(-c2ccccc2)nc2ncnn2c1=S 26752740 NLWQLDXGYPGOBI-UHFFFAOYSA-N 243.295 1.859 0 1 BDAF C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)C=CC(=O)O 2356562476 XQMQNQUWBFJLCF-VDDIYKPWSA-N 228.288 1.175 0 1 BDAF Clc1ccc(N2CC[C@]3(CCN3)C2)cn1 40423547 JGNWYPPUUWHRGM-LLVKDONJSA-N 223.707 1.677 0 1 BDAF COn1cc([C@@H]2CCN=C(N)N2)c2ccccc21 45320359 JFRAEEHZVPCMOJ-NSHDSACASA-N 244.298 1.049 0 1 BDAF O[C@@H](C[C@@H]1NCCC[C@H]1O)c1ccccc1 85855798 CVYGPHPMMSHCMF-XQQFMLRXSA-N 221.300 1.223 0 1 BDAF Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21 95592518 UBSKMMDAHTXYOM-OLZOCXBDSA-N 242.322 1.671 0 1 BDAF NC(=O)c1ccc(-c2cnc3[nH]ccc3n2)cc1 473155404 RVJBPXXYHPBGTL-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF CO[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21 587561595 RZSPSQNJSFNPJA-MRVPVSSYSA-N 247.254 1.460 0 1 BDAF C[C@H](Cc1nc2cc3c(cc2[nH]1)OCO3)N(C)C 587191889 PDHGHGZQMCKPHG-MRVPVSSYSA-N 247.298 1.784 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccnc(O)c2[nH]1 587962501 JTKBXAXGSWPOLZ-YUMQZZPRSA-N 245.282 1.821 0 1 BDAF Cc1c([C@H](N)N=O)nnn1Cc1cccc(F)c1 957650948 FWUUKMPMUQNVJH-LLVKDONJSA-N 249.249 1.498 0 1 BDAF CCCC(=O)Nc1ccc2[nH]c(=N)ncc2c1 1857615003 GWIKQPRJGSJGOZ-UHFFFAOYSA-N 230.271 1.781 0 1 BDAF Cc1n2nc(N)sc2n[n+]1Cc1ccccc1 17256275 DCIFFFJWOFSMCE-UHFFFAOYSA-N 246.319 1.017 0 1 BDAF Cc1[nH]nc2cnc(-c3cncnc3)cc12 205245048 HTSXCOHELBLNTK-UHFFFAOYSA-N 211.228 1.723 0 1 BDAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(OC)cc1 29250218 WIHPGOUDSRVVIA-UHFFFAOYSA-N 246.266 1.505 0 1 BDAF CCN(CC)CCNC(=O)c1cccnc1[18F] 101767355 QPKCGDHDEXCQNP-HSGWXFLFSA-N 238.297 1.292 0 1 BDAF CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 105527256 YHMPNGRXPJYGHK-LVTVNPDKSA-N 232.279 1.418 0 1 BDAF CC(=N)Nc1cccc(C[C@H](N)C(=O)O)c1 29468008 JNBNJAVFMYFFFA-JTQLQIEISA-N 221.260 1.050 0 1 BDAF CCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O 103672450 OBTHDFHLSRRJAW-UHFFFAOYSA-N 246.266 1.651 0 3 BDAF O=C(NO)N1CCSc2ccccc2C1 35284677 JJXNUMUKIVUCPD-UHFFFAOYSA-N 224.285 1.693 0 1 BDAF O[C@H]1CC2=C(C[C@@H](N3CCCCC3)C2)C[C@H]1O 299849357 KVHNMYBEHDHTDS-ZSOGYDGISA-N 237.343 1.447 0 1 BDAF Cc1cc2c(O)nc(O)nc2nc1CC(C)C 587561351 OIRWGNFXLGCYOE-UHFFFAOYSA-N 233.271 1.943 0 1 BDAF Oc1nc(O)c2ccc(C3CCC3)nc2n1 587561554 JMYMIRXUQHQSRN-UHFFFAOYSA-N 217.228 1.704 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CC1COC1)O2 587413914 UBCOLZJFWWFESM-SNVBAGLBSA-N 247.294 1.948 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)c(F)cc2[nH]1 587233888 BLDDEXBWZFRPCH-JGVFFNPUSA-N 247.273 1.860 0 1 BDAF C/C=C/C=C/C(=O)N1C[C@@H](C)N(C)C[C@@H]1C 5132794 DVCNHRTYSUTLOS-JBPJPUBUSA-N 222.332 1.670 0 1 BDAF COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21 1857549475 NYBQQHJGLBCUBL-IINYFYTJSA-N 249.310 1.932 0 1 BDAF CN(C)[C@H]1CO[C@H]2Cc3ccccc3[C@@H]1O2 5941642 JKIGOMMUIKXZSM-XQQFMLRXSA-N 219.284 1.587 0 1 BDAF CC(C)(C)NC[C@@H](O)COc1cccc(O)c1 169316862 XYDGEDINFTWCNC-LLVKDONJSA-N 239.315 1.520 0 1 BDAF CNc1cc(-c2c(C)noc2C)ncn1 4265556 QEIHDOQJCDKQCO-UHFFFAOYSA-N 204.233 1.790 0 1 BDAF CC(=O)N1CN2C(=O)CC[C@@H]2c2cc(C)ccc21 6488441 OXTZCDNKGRINEB-CYBMUJFWSA-N 244.294 1.983 0 1 BDAF O=C1NC[C@]2(CCOc3ccc(Cl)cc32)N1 26483215 DCDSPCATMOZRBM-NSHDSACASA-N 238.674 1.631 0 1 BDAF Cc1ccc(N)c(C)c1O[C@@H](C)C1=NCCN1 27720284 NMYFUCQFIBPVIW-JTQLQIEISA-N 233.315 1.655 0 1 BDAF Cc1nc(Cc2ccccc2)n2c(O)nncc12 29415525 YSLJLYJWKSNVPD-UHFFFAOYSA-N 240.266 1.729 0 1 BDAF CC[C@@]1(c2ccccc2)OC(=O)N(C)C1=O 29345867 BWNMMRKYEBCJHN-LBPRGKRZSA-N 219.240 1.901 0 1 BDAF in-vivo C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@@]2(O)C[N@]12 2356566895 YPZHFMOHJKURNG-AQNFWKISSA-N 231.295 1.769 0 1 BDAF COc1cc(O)c(C)c2c1CO[C@H](C)[C@H]2O 2356718757 FWQJAZKWNXACKB-JMCQJSRRSA-N 224.256 1.661 0 1 BDAF COc1cccc2c3c([nH]c12)[C@H](C(=O)O)NCC3 28948038 DQLQUXWGVFYHBF-GFCCVEGCSA-N 246.266 1.448 0 1 BDAF CN1C=CN(COC2CCC2)/C1=C\N=O 135880779 VWWYXGQNFXTKKO-YFHOEESVSA-N 209.249 1.797 0 1 BDAF CCc1cc2c(O)nc(O)nc2nc1C 587561023 KBGLHPHGRMVPDL-UHFFFAOYSA-N 205.217 1.307 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc3cn[nH]c3cc2[nH]1 586916846 HCQGKXYZJUTZBW-XUOSJQGZSA-N 214.228 1.899 0 1 BDAF CC[C@@]1(C(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587403059 CFTSQURVIGAHIO-ZDUSSCGKSA-N 249.266 1.776 0 1 BDAF CC(=O)O[C@@H](C)c1ccc2c(O)nc(O)nc2n1 587555112 NKQSPPUICDWUDG-YFKPBYRVSA-N 249.226 1.060 0 1 BDAF COC(=O)C[C@H](C)Cc1nc2cc[nH]c(=N)c2[nH]1 587786911 SMNAPIKWNCAKAC-SSDOTTSWSA-N 248.286 1.112 0 1 BDAF CN(C)c1nsc([C@@H]2CN3CC[C@@H]2C3)n1 3787837 SWFJBFXFQINMDV-HTQZYQBOSA-N 224.333 1.023 0 1 BDAF N[C@H]1CSC2=N[C@H](c3ccccc3)CN21 29393273 CBPUVIYMORSLMG-VHSXEESVSA-N 219.313 1.431 0 1 BDAF C[S@](=O)c1ccc2c(c1)[C@H](O)[C@H](N)CCC2 26646972 JIIVCKBNDQHQTL-BFQNTYOBSA-N 239.340 1.121 0 1 BDAF COC(=O)NC1=N[C@H](c2ccccc2)CN1C 27712263 ZSOMKKOMGPMWGZ-JTQLQIEISA-N 233.271 1.385 0 1 BDAF C[C@@H]1C(=O)O[C@@H]2C=CCC[C@H](O)CC[C@H](O)[C@@H]12 2356588966 NRJBCHONNAYGLK-KKJSVHSVSA-N 240.299 1.016 0 1 BDAF CN(C)C1=NCCN1CCc1ccccc1 36386677 WWAZBIIBVJVLHY-UHFFFAOYSA-N 217.316 1.462 0 3 BDAF CC(=O)N1CCC(c2ccc(C)cc2)=N1 70463341 NRVDUSQWCOCYMS-UHFFFAOYSA-N 202.257 1.951 0 1 BDAF CC(=O)O[C@H]1C=C(C)[C@@H]2C(=O)[C@H]1C2(C)C 85910993 KGXJGLWCNAGVOS-AEJSXWLSSA-N 208.257 1.719 0 1 BDAF O=C(O)[C@H]1C[C@H]2[C@H]3C[C@H](C(=O)O)[C@@H](C3)[C@@H]2C1 195353981 RKLMSTQEVORNHJ-NESWFBESSA-N 224.256 1.454 0 1 BDAF O=C1CCCN2C[C@@H]3C[C@H](C[C@H]12)N1CCCC[C@H]31 238750567 PXSNOBCUERDYST-REWJHTLYSA-N 248.370 1.667 0 1 BDAF CCC=c1nc(O)c(=CCCCCC)nc1O 253683036 DSNUOJJXHXXNOU-UHFFFAOYSA-N 236.315 1.439 0 1 BDAF CC[C@H](C)C(=O)[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](C)[C@H]1CO 653900934 NBASOICTCXAKEZ-HYDVQPLPSA-N 244.331 1.200 0 1 BDAF C[C@@H](O)Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 586891182 NIHCGEYTMPZLNN-SCSAIBSYSA-N 246.192 1.247 0 1 BDAF C[C@@H](O)c1ncc(-c2nc3cnncc3[nH]2)s1 587022796 YWRTVKUHVXITGI-RXMQYKEDSA-N 247.283 1.530 0 1 BDAF CC(=O)NC1([C@H](N)N=O)CCCCCC1 957673101 SEXARHRPRTUDEM-SECBINFHSA-N 213.281 1.267 0 1 BDAF CC(=O)OC/C=C/c1ccc2c(c1)OCO2 5161168 OILKJWNFGXIFBT-NSCUHMNNSA-N 220.224 1.992 0 1 BDAF biogenic,in-vitro CC(=O)N1CCC[C@H]1c1nc2cccc(O)c2[nH]1 1772589548 WDAATTHQYGWDQA-JTQLQIEISA-N 245.282 1.952 0 1 BDAF CC(C)(C)[C@H]1CO[C@]2(C)[C@@H]3C[C@@H]3C(=O)N12 5811302 VHHFGAMGEDDOHE-FNOROQBZSA-N 209.289 1.626 0 1 BDAF c1cnc2c(N3C[C@H]4C[C@@H]3CN4)csc2c1 28708973 RWPWDGJFOXXHLE-RKDXNWHRSA-N 231.324 1.847 0 1 BDAF CCn1c(-c2ccc[nH]c2=O)nc2cnccc21 28465379 ZGUVRMDNMKTMBA-UHFFFAOYSA-N 240.266 1.807 0 1 BDAF CN(C)C(=S)C1=CC[C@H]2CC[C@@H]1N2C 26168891 SCGFJBIGWSECTN-WPRPVWTQSA-N 210.346 1.668 0 1 BDAF C[C@H](O)CCCC=CC=C[C@H](O)CC(=O)O 2356755717 LWHVEMXRYKVHKX-QWRGUYRKSA-N 228.288 1.486 0 1 BDAF Cc1cccc2c1N[C]1C(=C2N)CCN1C 2356868010 MWKTTXLAWGEIJB-UHFFFAOYSA-N 214.292 1.915 0 1 BDAF Nc1cccc(-c2ccc3c(N)[nH]nc3c2)n1 66128527 RAQJQSOFLNFNRA-UHFFFAOYSA-N 225.255 1.789 0 1 BDAF CCCCNc1nc2[nH]ncc2c(=O)s1 38313345 YGYIHCGLCGPHJG-UHFFFAOYSA-N 224.289 1.592 0 1 BDAF O[C@H]1CC2=C(C[C@H]1O)C[C@H](N1CCCCC1)C2 255984187 KVHNMYBEHDHTDS-BTTYYORXSA-N 237.343 1.447 0 1 BDAF CN(C)c1nc(N(C)C)c2cc(N)ccc2n1 299833419 KWKWXVDMSXUUGT-UHFFFAOYSA-N 231.303 1.344 0 1 BDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccccc2[nH]1 587970213 DFKACCPLTSIRTO-AYMMMOKOSA-N 246.222 1.062 0 1 BDAF Cc1ccnc2nc(/C=C/C=C\C(=O)O)[nH]c12 587967871 JZWCQOHFMJLMMB-HZDAAVBUSA-N 229.239 1.920 0 1 BDAF COc1cccc(-n2c(=O)[nH]c3cccnc32)c1 169316552 LXLIZHBPZNZMHS-UHFFFAOYSA-N 241.250 1.722 0 1 BDAF C[C@@H](C(=O)O)n1c(O)cc2ccccc21 957968189 YBOIKJJNAFJPSE-ZETCQYMHSA-N 205.213 1.993 0 1 BDAF N=c1c(C(=O)O)c[nH]cc1-c1cccs1 1857564724 SHFKGRKNRALNRE-UHFFFAOYSA-N 220.253 1.921 0 1 BDAF 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1.768 0 1 BDAF CC(=O)N[C@@H]1c2ccccc2OC(C)(C)[C@H]1O 26637258 WKPCEEFYEBZNGP-NEPJUHHUSA-N 235.283 1.396 0 1 BDAF Cc1cncc(C[n+]2csc(CCO)c2C)c1 29125360 CAEQKTZKEZIVFK-UHFFFAOYSA-N 249.359 1.631 0 1 BDAF O[C@H](/C=C/c1ccccc1)CCN1CCOCC1 27437036 DUVCBFHLUUOGJL-LQYUOIDQSA-N 247.338 1.783 0 1 BDAF COc1cc(O)cc([C@@H]2CC(=O)O[C@H]2C)c1 66104383 WOPKZRHXULYHMT-WRWORJQWSA-N 222.240 1.820 0 1 BDAF C[C@]1(O)CC[C@@H]2[C@@H]1[C@@H]1C[C@@H]1CC[C@]2(C)O 238741592 MXQFNUQKWKMHBO-QFHDERPTSA-N 210.317 1.945 0 1 BDAF COc1cccc(-c2ccc(O)c(=O)[nH]2)c1 96176097 QEIPBKOIMJTHFL-UHFFFAOYSA-N 217.224 1.756 0 1 BDAF CC(C)[C@H](N)c1nc2c(N)ccnc2[nH]1 587259470 RYKQYFDYTXMIFG-ZETCQYMHSA-N 205.265 1.196 0 1 BDAF NC(=O)c1cccc2nc(CC3CC3)[nH]c12 587958622 BUHJOEWXUBIDDY-UHFFFAOYSA-N 215.256 1.614 0 1 BDAF Clc1c[nH]c2nc(C3=COCC3)nc-2n1 586913573 QNHKBSYNIIFJMI-UHFFFAOYSA-N 222.635 1.719 0 1 BDAF N[C@H](CCCc1cscc1C(=O)O)C(=O)O 169307278 SYTYECVGVGQBED-MRVPVSSYSA-N 243.284 1.181 0 1 BDAF OCCCNC[C@@H]1CCc2ccc(O)cc2O1 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CN1C[C@H]2ON=C(c3ccc(C(=O)O)cc3)[C@H]2C1 73196942 AXCIGOIFMLKPAD-WDEREUQCSA-N 246.266 1.049 0 1 BDAF Cc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1 70672976 PLVMDZQEFNUCOF-SMDDNHRTSA-N 235.327 1.927 0 1 BDAF CN[C@@H](C)C(=O)Nc1nsc2ccccc12 40918429 QCNHBYVOSYTXDT-ZETCQYMHSA-N 235.312 1.843 0 1 BDAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@]1(CO)[C@H](O)C2 85547539 FPABVWPLCLVUBY-RKQHYHRCSA-N 240.343 1.451 0 1 BDAF biogenic,in-vitro CC(=N)[PH](O)(O)C[C@H](CC(C)C)C(=O)O 82035610 TVUPAWYMJIYYQK-QMMMGPOBSA-N 237.236 1.295 0 1 BDAF CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1 98208008 DBWKEXPZAPNKOY-VIFPVBQESA-N 239.246 1.629 0 1 BDAF in-vitro CCCCC1=C(OC)C(=O)O[C@@]1(C)O 1857760244 IWSCEYNNZLAWIU-SNVBAGLBSA-N 200.234 1.342 0 1 BDAF CCC[C@H]1Cc2oc(=O)cc(OC)c2CO1 1772654494 MTOZXGOYXQPCBP-QMMMGPOBSA-N 224.256 1.890 0 1 BDAF CC(C)NC[C@@H](O)/C=C/c1ccc2c(c1)OCO2 169319405 SXNDAJHDSCFZDV-PYEVWLCESA-N 249.310 1.787 0 1 BDAF COC(=O)[C@@H]1Cc2c([nH]c3ncc(C)cc23)CN1 28867601 VZIGYBUEXPTSKI-JTQLQIEISA-N 245.282 1.059 0 1 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COc1cc2c(c(O)c1OC)C(=O)O[C@H](C)C2 13480554 VXWBNPSAWLNEKD-ZCFIWIBFSA-N 238.239 1.511 0 1 BDAF COc1ccc2c(c1)CCc1nc(N)[nH]c(=O)c1-2 13832458 VPJCIIJTFSDDJU-UHFFFAOYSA-N 243.266 1.126 0 1 BDAF COC[C@@]1(O)[C@H](CO)[C@H]2CC[C@@]1(C)C2(C)C 2356358799 XKTZJMQZHWBCSZ-VCDKRKBESA-N 228.332 1.429 0 1 BDAF O=C1c2ccccc2[C@@H](O)N1Cc1ccco1 4991845 YOPBSAFNYIJINC-GFCCVEGCSA-N 229.235 1.927 0 3 BDAF O[C@H]1c2c(F)cccc2N=C2CCCN21 64726004 TZNNDTQWUMANTB-NSHDSACASA-N 206.220 1.956 0 1 BDAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1C1CCCCC1 64539177 KSOAKSPZPHAAFA-BKUVIOGVSA-N 249.310 1.482 0 1 BDAF CC(=CCc1ccc2c(c1)NC(=O)C2)CO 2356587672 TUVXXQPWOFVIQG-UHFFFAOYSA-N 217.268 1.662 0 1 BDAF C[C@]1(O)CC[C@@H]2C[C@@H]2[C@@H]2[C@H]1CC[C@@]2(C)O 2356648063 MXQFNUQKWKMHBO-QRNINRFLSA-N 210.317 1.945 0 1 BDAF CCN1CNS(=O)(=O)c2cc(C)ccc21 28656104 ZIKHYVYKTICLLZ-UHFFFAOYSA-N 226.301 1.071 0 1 BDAF CC[C@H](O)[C@H](C)[C@H](O)[C@]1(C)C[C@H](C)C(=O)O1 2356771114 QKUJJZCQQUIMAA-NDCWEZFPSA-N 230.304 1.096 0 1 BDAF OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1 66066068 QMPOOSSNXCXZPY-UHFFFAOYSA-N 243.270 1.069 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@@H]1CCCN1)=C(O)O 69487787 XJVYBNKSRIDTDB-SFYZADRCSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro O=C1CCCN2C[C@@H]3C[C@H](C[C@H]12)N1CCCC[C@@H]31 238766054 PXSNOBCUERDYST-RFQIPJPRSA-N 248.370 1.667 0 1 BDAF CCCCOC[C@@H](C)OC[C@H](C)O[C@H](C)CO 100050905 OLHASXCGOVRJFN-UPJWGTAASA-N 248.363 1.994 0 1 BDAF CCNC(=S)NCCCCc1cnc[nH]1 13741799 MCHABOYVLKVMMV-UHFFFAOYSA-N 226.349 1.216 0 1 BDAF CC(C)[C@H]1CC[C@@H](C)C[C@@]1(O)CC(N)=O 5812686 DTTWYUOTCFBTHI-CKYFFXLPSA-N 213.321 1.685 0 1 BDAF C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO 14506889 JUOLTTLEQHQQED-XNWCZRBMSA-N 246.262 1.980 0 1 BDAF COc1c2c(cc3cc[n+](C)cc13)OCO2 2037331 VGGBMGVPRXKSLL-UHFFFAOYSA-N 218.232 1.402 0 1 BDAF in-vitro Oc1[nH]cnc2c(Cc3cccnc3)cnc1-2 100738864 UYUIECWWPJVLGU-UHFFFAOYSA-N 226.239 1.601 0 1 BDAF COc1ccc(S[C@H]2CC(=O)N2)cc1OC 138919584 AWEBKISWRSHZNR-NSHDSACASA-N 239.296 1.642 0 1 BDAF C[C@H](N)[P@](=O)(O)[C@H](N)Cc1ccccc1 40587761 ZFVXOFXSZSFFJV-SCZZXKLOSA-N 228.232 1.089 0 1 BDAF COC(OC)[C@H]1NCCc2c1[nH]c1ccccc21 95555943 NVAPGAJJSRJIFL-ZDUSSCGKSA-N 246.310 1.974 0 1 BDAF N[C@@H]1CC[C@H](c2nc3cc(F)cnc3[nH]2)C1 587246053 CULYTFUEOGNQPS-POYBYMJQSA-N 220.251 1.692 0 1 BDAF Nc1ccnc2[nH]c(-c3cncc(F)c3)nc12 587176710 DDULDDZOUXUPTB-UHFFFAOYSA-N 229.218 1.741 0 1 BDAF CC/C=C(\CSC(=N)NC)C(=O)OC 1772570981 SLKFNMSWAACVSH-FNORWQNLSA-N 216.306 1.383 0 1 BDAF CCCCO[C@@H]1CC(=O)C[C@@H]2OCC[C@]21O 2356417640 HQFGKIYBHHIMCL-GRYCIOLGSA-N 228.288 1.055 0 1 BDAF Cc1nc2cncnc2n(-c2ccccc2)c1=O 4238504 DMXQAWPRGSFYAS-UHFFFAOYSA-N 238.250 1.484 0 1 BDAF Cc1nc(C(C)C)n2c(S)nncc12 29410389 BOYHPJIYEQQCKZ-UHFFFAOYSA-N 208.290 1.845 0 1 BDAF CC=Cc1ccc(O)c2c1C(=O)[C@@](C)(O)O2 2356433748 SVQLGEIJJVYXML-LBPRGKRZSA-N 220.224 1.709 0 1 BDAF C[C@H]1CC[C@H](S(=O)(=O)CCC(=O)O)CC1 100937454 HGLSHLYRRSLAPO-DTORHVGOSA-N 234.317 1.455 0 1 BDAF CCOc1cncc([C@@H]2CN3CC[C@@H]2C3)n1 26821438 ZGJVZHCYEFIWJD-NXEZZACHSA-N 219.288 1.294 0 1 BDAF Nc1ccc2c(n1)CN1[C@H]3CC[C@@H]1C[C@@H]23 28864731 PTSRYEVYUSKFFL-HDBBIHSSSA-N 201.273 1.498 0 1 BDAF CC[C@H](O)[C@H](C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H]1C 2356717784 FADIVWYZKATBNV-VPWVSVFPSA-N 228.288 1.160 0 1 BDAF Cn1cnc(Cc2ccc3c(c2)OCO3)c1 34590836 ONSWXDHOQOGMTD-UHFFFAOYSA-N 216.240 1.740 0 1 BDAF CCc1nn(C)c(-c2nnc(S)o2)c1Cl 34483928 XZNLRXLASWYCQE-UHFFFAOYSA-N 244.707 1.975 0 1 BDAF CN1CC[C@@H](O)C[C@@H]1C[C@H](O)c1ccccc1 85855781 QGPUVHJCWMROIW-MCIONIFRSA-N 235.327 1.565 0 1 BDAF CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O 95910274 CCMDAWLYCNFDFN-UTLUCORTSA-N 226.320 1.062 0 1 BDAF biogenic,in-vitro COc1cc(OC)c2[nH]c(C[C@@H](C)O)nc2c1 586894070 YWMICENVHRWPJM-SSDOTTSWSA-N 236.271 1.503 0 1 BDAF Oc1nncc2nc(C=C3CCC3)[nH]c12 587965165 OYJGWEIHNTVRPD-UHFFFAOYSA-N 202.217 1.626 0 1 BDAF CC(C)(C)OC(=O)N1CC[C@@H]([C@H](N)N=O)C1 957692781 DETAFIDIAGJVIM-HTQZYQBOSA-N 229.280 1.295 0 1 BDAF O=C1CC[C@@H](C(=O)Oc2ccccc2Cl)N1 1857766783 CXXKRDLSLVQBIL-QMMMGPOBSA-N 239.658 1.524 0 1 BDAF CCCC[C@@H]1OC(=O)C2=C1[C@H](O)CC=C2 14695950 BPZGLXVGANTPTC-ZJUUUORDSA-N 208.257 1.719 0 1 BDAF CC[C@H](O)c1cc(OC)c2c(c1OC)OCO2 14762073 WJILVMHVYJKMND-QMMMGPOBSA-N 240.255 1.876 0 1 BDAF N=C(NCCO)Nc1ccc2c(c1)CCCC2 169325061 VCMVENPCUDGFSK-UHFFFAOYSA-N 233.315 1.494 0 1 BDAF N#CNC(=N)N1Cc2cccc3c2[C@@H](CCC3)C1 27767291 CCZWYJKKCSWIEB-LBPRGKRZSA-N 240.310 1.928 0 1 BDAF Cc1nn(C)c2c1C(c1ccccc1)=NCCN2 28106980 ZYMFJIKVKMAFHZ-UHFFFAOYSA-N 240.310 1.991 0 1 BDAF C[C@H]1ONC(c2ccc(F)cc2)=NC1=O 61905524 XKZRVCRVFPOJKC-ZCFIWIBFSA-N 208.192 1.022 0 3 BDAF COC(=O)c1c(N)oc2cc(C)c(O)cc12 64527804 VGYWEBUBFHEBNM-UHFFFAOYSA-N 221.212 1.816 0 1 BDAF COc1cc(O)c(C)c2c1CO[C@@H](C)[C@H]2O 2356718758 FWQJAZKWNXACKB-JVXZTZIISA-N 224.256 1.661 0 1 BDAF C[C@H]1C[C@@H]2C(=C(O)C[C@H](O)[C@@H]2C)C(=O)O1 238738968 GEGLAKDBJQTGDZ-YWIQKCBGSA-N 212.245 1.151 0 1 BDAF Fc1ccc([B@-]2(c3ccccc3)NCCO2)cc1 261107364 HPCASAMDHMWXOH-OAHLLOKOSA-N 242.082 1.002 0 1 BDAF CC[C@]1(c2ccccc2)COC[C@@H](CN)O1 473148458 GGLACHWGSCCZEZ-CHWSQXEVSA-N 221.300 1.666 0 1 BDAF N=c1cc2nc(CCOCC3CC3)[nH]c2c[nH]1 587783300 NAEDIVGGGOVCAC-UHFFFAOYSA-N 232.287 1.340 0 1 BDAF Nc1ncccc1Cc1nc2ccnc(O)c2[nH]1 587254795 ZYDGLWPONBTZCQ-UHFFFAOYSA-N 241.254 1.232 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(OC)c2[nH]1 587234560 GZEGSASHXHKBBR-YUMQZZPRSA-N 245.282 1.421 0 1 BDAF Nc1[nH]cnc1-c1[nH]c2cccc(F)c2c1N 587636832 KSHGIXPLGHZZNN-UHFFFAOYSA-N 231.234 1.862 0 1 BDAF N[C@@H]1CC[C@H](c2nc3cnc(Cl)[nH]c-3n2)C1 587247337 ZEKRGFWKFHVTIL-NTSWFWBYSA-N 237.694 1.553 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cc(N)c(N)cc2[nH]1 587122346 DHASENRAXKDRTG-ALFREKQPSA-N 223.255 1.085 0 1 BDAF N=c1cc2nc(C=C3CCC3)[nH]c2c[nH]1 587965710 VNOOKVZCTBVECU-UHFFFAOYSA-N 200.245 1.938 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@H]1C=CC=N[C@H]1C2=O 1857548175 CLOOGDWFLGLSCM-WCBMZHEXSA-N 226.235 1.394 0 1 BDAF O=c1c2[nH]c(=S)[nH]c2nc2n1CCCS2 13756644 TYXWZEWGDMBWAY-UHFFFAOYSA-N 240.313 1.278 0 1 BDAF Cn1cccc1[C@]1(O)C(=O)Nc2ccc(F)cc21 203473249 RFXCMFUXRYDJQL-ZDUSSCGKSA-N 246.241 1.352 0 3 BDAF CC(C)Cc1cnc([C@H](O)C(C)C)c(=O)[nH]1 2356793769 HNNUZZMCWXFRQM-LLVKDONJSA-N 224.304 1.658 0 1 BDAF NC[C@H]1[C@@H](F)CCCN1Cc1ccccc1 263583536 ICHZCEZXZLAOOB-STQMWFEESA-N 222.307 1.948 0 1 BDAF Oc1nc(Oc2cn[nH]c2)nc2cnccc12 263620756 MOMKPBKMLHPDGF-UHFFFAOYSA-N 229.199 1.246 0 1 BDAF in-vitro Oc1cccc([C@H](O)c2nc3cccnc3[nH]2)c1 586888870 DFATZFWZYAYHKC-NSHDSACASA-N 241.250 1.745 0 1 BDAF Cc1nccc2[nH]c(C[C@@H](C)N(C)C)nc12 587192593 WKOMUKBLFVOAFN-MRVPVSSYSA-N 218.304 1.759 0 1 BDAF CN(C)c1ncccc1-c1nc2ncc[nH]c-2n1 587196199 SJHPBVUXSDTPGO-UHFFFAOYSA-N 240.270 1.433 0 1 BDAF CC(C)NC(=O)c1c(O)nc2cnccc2c1O 1857580328 HFJTWTAUIITCDF-UHFFFAOYSA-N 247.254 1.179 0 1 BDAF COc1cc2c(c(O)c1OC)CO[C@H](C)[C@H]2O 1772633871 KMSMBLYGBFNLMU-LHLIQPBNSA-N 240.255 1.362 0 1 BDAF COc1cccc(SCCNC(C)=O)c1 58569342 FBRQSCJSCUGNAZ-UHFFFAOYSA-N 225.313 1.923 0 1 BDAF CC(C)C1=NNC(=O)[C@@H]1Oc1ccccc1 101881854 SZHWYSCSGNJBHR-LLVKDONJSA-N 218.256 1.576 0 1 BDAF COc1cnc(-c2ccccn2)nc1NC(C)=O 116191301 PPPBYCQPLCLSRE-UHFFFAOYSA-N 244.254 1.506 0 1 BDAF CSCCC1=N/C(=C(/O)S)C(=O)N=C1O 103544865 NCFKEOIXWQTKQL-YVMONPNESA-N 246.313 1.334 0 1 BDAF in-vitro Nc1nc(N)c(Sc2ccccc2)c(=O)[nH]1 27627661 MUXJNWHGUJIRRV-UHFFFAOYSA-N 234.284 1.086 0 1 BDAF CC(=CC=CC[C@@H](C)[C@H](O)CC(=O)O)C(=O)O 2356719951 MFAZHXZFFOFQJM-PSASIEDQSA-N 242.271 1.435 0 1 BDAF CC(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1 39334848 KONPCVQKBIYJOL-GFCCVEGCSA-N 230.267 1.046 0 1 BDAF C[C@@H]1CC=CC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587966764 GOEDXKKRKVKLLQ-HTQZYQBOSA-N 229.287 1.787 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(N)ncnc2[nH]1 587964156 ZDHFAVFDZXIYEB-BQBZGAKWSA-N 245.286 1.093 0 1 BDAF CC[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587562314 WCWDXPIVCGXZRF-ZETCQYMHSA-N 245.282 1.951 0 1 BDAF COc1cc(OC)c2c(c1)C(=O)C(O)=C(C)C2=O 34083906 PTYZYFMTKQLUIF-UHFFFAOYSA-N 248.234 1.915 0 1 BDAF CCOC(=O)c1c(O)oc2ccccc2c1=O 13130172 SVJMUJNJMJTPSZ-UHFFFAOYSA-N 234.207 1.675 0 1 BDAF COc1cc([C@@H](OC)[C@@H](C)O)cc(OC)c1O 14638079 VVEVGZSNVASIHR-KRTXAFLBSA-N 242.271 1.478 0 1 BDAF O=C1CC[C@@]2(CCCc3ccccc32)C(=O)N1 26497982 GBWHKJMTBAATQB-CQSZACIVSA-N 229.279 1.697 0 1 BDAF O=C1C[C@@H]2CC[C@H]3C[C@@]2(O1)[C@@H]1CCCCN31 2356448010 MFBRUAIJIVVZGG-ZPFDUUQYSA-N 221.300 1.709 0 1 BDAF CCCC[C@H]1OC(=O)C2=C1C[C@H](O)C=C2 2356347631 KJURTCMSBATNFW-LDYMZIIASA-N 208.257 1.719 0 1 BDAF NC1=N[C@@H](CCOc2ccc(F)cc2F)CO1 117252761 PVKUAWLZUBOVOO-QMMMGPOBSA-N 242.225 1.447 0 1 BDAF COc1ccc2c(c1C=O)CCOC2=O 40918190 RMYGETOCMSKLCA-UHFFFAOYSA-N 206.197 1.221 0 1 BDAF CCCCc1cnc(CCSC)c(=O)n1O 238736890 KMLGVJHAYKMRIS-UHFFFAOYSA-N 242.344 1.729 0 1 BDAF CN(C)C(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2C 169370710 ZBNZUHHNXBZXSS-LPEHRKFASA-N 212.293 1.310 0 1 BDAF COc1cc2cc(CO)c(CO)cc2cc1OC 13756799 AMAQTFPYDZAGJO-UHFFFAOYSA-N 248.278 1.842 0 1 BDAF CC=C(C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 2356382143 NWPCVTQQFKZNSF-RYUDHWBXSA-N 223.316 1.980 0 1 BDAF C[C@H](c1cc2cccnc2o1)N(O)C(N)=O 29224307 QMIQZDALKVGBCZ-ZCFIWIBFSA-N 221.216 1.659 0 1 BDAF CC(=O)c1cn2c(cc1=O)COC(=O)[C@H]2C(C)C 2356721625 KHSSYAAJRGQWDH-GFCCVEGCSA-N 249.266 1.305 0 1 BDAF CSC[C@H]1[C@H]2c3n[nH]c(C(=O)O)c3C[C@H]21 84688203 UDQHREJCGBMEQZ-JHYUDYDFSA-N 224.285 1.357 0 1 BDAF CCNc1nc(N2CCN(CC)CC2)ncc1C 82201759 WTCLWJRHCPAIGV-UHFFFAOYSA-N 249.362 1.359 0 1 BDAF C/C(=C\c1cc(Cn2ccnc2)n(C)c1)C(=O)O 96942037 AEJRHOOXNIAICQ-BJMVGYQFSA-N 245.282 1.758 0 1 BDAF Nc1ncnc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc12 587966967 IUWAJPVDHVQPIM-XLPZGREQSA-N 227.271 1.615 0 1 BDAF Nc1cc2nc(C3CCC(N)CC3)[nH]c2cc1N 587256179 BZTQIAHCFOIPRJ-UHFFFAOYSA-N 245.330 1.712 0 1 BDAF CC(C)[C@](C)(O)c1nc2cnccc2[nH]1 586891704 UZRKGJSXPHFAJJ-NSHDSACASA-N 205.261 1.821 0 1 BDAF COc1cccc(COC[C@H](N)N=O)c1 957756911 ZYFNSYDSPQQPLM-SNVBAGLBSA-N 210.233 1.263 0 1 BDAF Cc1ccc2cnc([C@@H](O)CO)cc2c1 1857553516 HABDISNTLKFQAT-LBPRGKRZSA-N 203.241 1.569 0 1 BDAF CS[C@H]1CN(c2ccccc2)NC1=O 13821622 FWCDLXJKEMZLGL-VIFPVBQESA-N 208.286 1.269 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 101057815 BYKPIBZUEKZONO-UWVGGRQHSA-N 216.284 1.819 0 1 BDAF CCCC(=O)N1C/C(=C(\C)COC(C)=O)C1=O 26378172 JYXKANXYXLZERV-NTMALXAHSA-N 239.271 1.035 0 1 BDAF O=C(O)/C=C/c1c(O)c(=O)[nH]c2ccccc12 27560475 WXWPIOMFBNCIIZ-AATRIKPKSA-N 231.207 1.332 0 1 BDAF CC(=O)n1nc2oc(=O)cc(C)c2c1C 27624614 DKNGQRHJIFWKDG-UHFFFAOYSA-N 206.201 1.266 0 1 BDAF COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1 33913737 NXSQLAAHCCOOMG-RISCZKNCSA-N 231.295 1.689 0 1 BDAF COCc1ccc(CCC(=O)O)c(OC)c1 73630351 PRNRZNMNEDLNQS-UHFFFAOYSA-N 224.256 1.859 0 1 BDAF CC(C)C[C@H](N)CN1CCCN2CCC[C@H]21 33821533 SOQLOPQBSFMPNJ-QWHCGFSZSA-N 225.380 1.487 0 1 BDAF in-vivo N[C@]1(c2ccccc2Cl)CC[C@H](O)CC1=O 224259817 JNIMTHZVAYLUSL-UFBFGSQYSA-N 239.702 1.608 0 1 BDAF NC(=O)c1cccc2nc(C3CCC3)[nH]c12 586883316 BHQAOGSSKZTNTE-UHFFFAOYSA-N 215.256 1.929 0 1 BDAF NC1CC(Cc2nc3ccc(Cl)nc3[nH]2)C1 587255088 DYKMYBCQBHANNS-UHFFFAOYSA-N 236.706 1.891 0 1 BDAF CCCCCCc1noc([C@H]2CN=CNC2)n1 13826338 JYXQZNHNZREZJL-UHFFFAOYSA-N 236.319 1.908 0 1 BDAF CC(C)C1=NS(=O)(=O)c2cnccc2N1 102161136 AQUUUOXBQZGVJE-UHFFFAOYSA-N 225.273 1.250 0 1 BDAF Oc1ccc2ncn(C3CCC(O)CC3)c2n1 118271364 RUWVDIPSVMELHW-UHFFFAOYSA-N 233.271 1.613 0 1 BDAF COC1=C(Cl)C(=O)C(OC)=C(Cl)C1=O 1702912 JQVAMWPWHPTLNU-UHFFFAOYSA-N 237.038 1.332 0 1 BDAF biogenic O=C1c2c(Cl)cccc2[C@H]2CNCCN12 36270502 QFNLHHFCTDZQJU-SECBINFHSA-N 222.675 1.440 0 1 BDAF CO[C@H]1C=C[C@@H](N(O)c2cc(C)on2)C1 73196648 BCCPDNRXALSTBX-BDAKNGLRSA-N 210.233 1.522 0 1 BDAF O=Cc1c(O)ccc2c1[C@H]1CCCO[C@H]1O2 40972929 VYFMMVYVFMCQHC-KRTXAFLBSA-N 220.224 1.817 0 1 BDAF CCOC(=O)/C(O)=C1\C=N[C@@H]2C=CC=C[C@H]12 617958197 GZAXROWIPAEZLA-QCBOHYGRSA-N 219.240 1.557 0 1 BDAF CC(C)Nc1nc2c(s1)C(=O)CN(C)C2 299850275 WSIXDKRAYLCSHZ-UHFFFAOYSA-N 225.317 1.592 0 1 BDAF CCOC(=O)C[C@@H]1C(=O)Oc2ccccc21 653866599 HWJAXLUNKIYJAR-VIFPVBQESA-N 220.224 1.642 0 1 BDAF O=C1CC[C@@]2(c3ccccc3C[C@@H]2CO)[C@@H]2O[C@H]12 653703933 JDNXHAYIFNOJQD-JUDXGUMMSA-N 244.290 1.219 0 1 BDAF CC(C)[C@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587258855 MJNQHNIKNMHSIN-VIFPVBQESA-N 232.287 1.318 0 1 BDAF COc1cccc2c1c([C@H](N)N=O)cn2C 957968184 XAIXTQRUKHNNCY-LLVKDONJSA-N 219.244 1.911 0 1 BDAF C1[C@H]2[C@H]1[C@@H]1C3C4[C@@H]5[C@@H]6C[C@@H]6[C@@H]4C14CNCC54[C@H]32 169349680 QOLZMXFTTULWPW-ZBZGCESUSA-N 225.335 1.600 0 1 BDAF O=C(O)C[C@H]1CCC(=O)[C@H]1C=CCCCO 2356385088 HRMCCEJKNJKROB-ZJUUUORDSA-N 226.272 1.385 0 1 BDAF Clc1cccc(N2C[C@H]3CC[C@H](C2)N3)n1 100051271 AIPFTIPNMMUXNK-RKDXNWHRSA-N 223.707 1.676 0 1 BDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccncc1 102692599 YJRRAUYBGKRWRK-LSKIRQOJSA-N 240.262 1.393 0 1 BDAF Clc1cc(N2C[C@H]3C[C@@H]2CN3)cnc1Cl 28708935 BOSZMFMAQZTFGS-RNFRBKRXSA-N 244.125 1.939 0 1 BDAF C[C@@H](c1cc2ccccc2s1)[C@H](O)C(N)=O 22011933 NQHNLQCBKCPMEC-CPCISQLKSA-N 235.308 1.851 0 1 BDAF COc1cccc2c1C[C@@H](C1=NCCN1)N2C 28006349 XPOFXRNCKMCYTD-NSHDSACASA-N 231.299 1.058 0 1 BDAF C/C(N=O)=C1/NON(O)/C1=C(\C)N=O 32191431 JXDVPSITTYUXTI-CIIODKQPSA-N 200.154 1.123 0 3 BDAF COC(=O)N1CCC[C@H](O)[C@H]1Cc1ccccc1 40565439 POSDQRWCKDKZRZ-OLZOCXBDSA-N 249.310 1.821 0 1 BDAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@]1(O)C[C@]2(C)CCO1 238750216 OCBOAGNEZBBXFV-BDWDCIJZSA-N 240.343 1.919 0 1 BDAF CN1CCC[C@H]1COc1cncc(O)c1 473094060 VRDFPEYWEQFXGS-VIFPVBQESA-N 208.261 1.260 0 1 BDAF CC1(C)O[C@H]1c1ccc2c(O)nc(O)nc2n1 587560661 IELWJPUQGUHIBQ-ZETCQYMHSA-N 233.227 1.286 0 1 BDAF Cc1cnc2[nH]c(/C=C\S(C)(=O)=O)nc2c1 586925726 IHFNBEUFHCIXTO-ARJAWSKDSA-N 237.284 1.282 0 1 BDAF CC[C@@H](C)C(=O)OCN1C=CN(C)C1=CN=O 1857573350 CIXRCKUDNVQKFX-SECBINFHSA-N 239.275 1.817 0 1 BDAF CCOC(=O)[C@@H]1[C@@H](C)[N@@]1Cc1ccccc1 1857575445 QTTGHNQPTOLCIM-SCDSUCTJSA-N 219.284 1.822 0 1 BDAF CC(=O)c1ccc2c(c1)C(=O)C[C@](C)(CO)O2 13305620 BLZODKWLXWVJLS-CYBMUJFWSA-N 234.251 1.605 0 1 BDAF biogenic,in-vitro CC(C)N[C@H]1COc2cccc(C(N)=O)c2C1 13809334 FVAVMEQKDWJQEM-SECBINFHSA-N 234.299 1.087 0 1 BDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C 2356474842 FSTVJNLNEVDORU-DDHJBXDOSA-N 239.315 1.092 0 1 BDAF CC(C)/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26026981 HCKBZDSJLBNPGN-HXOPTJOXSA-N 225.288 1.773 0 1 BDAF C[C@H](c1cc2ccccc2s1)[C@H](O)C(N)=O 22011929 NQHNLQCBKCPMEC-HQJQHLMTSA-N 235.308 1.851 0 1 BDAF Cc1ccc2c(c1)OC[C@H](C1=NCCN1)O2 27898400 GPJRYTCNPVGWPS-LLVKDONJSA-N 218.256 1.137 0 1 BDAF C[C@@H](CC=CC[C@H](C)C(=O)O)C(=O)O 2356491276 FEOIBFDNHITXQU-YUMQZZPRSA-N 200.234 1.764 0 1 BDAF CC1(C)CCC[C@]2(O)C3=C(C=C[C@H]12)C(=O)OC3 2356637384 QYLQQJAXACBYNQ-RISCZKNCSA-N 234.295 1.967 0 1 BDAF CC=CCCC(=O)C[C@H](O)CCNC(C)=O 2356708635 XFSIAYMJZYMMLV-GFCCVEGCSA-N 227.304 1.189 0 1 BDAF O=C1CCC=C2[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3 140393419 GSQQGCZVTAUICD-JHJVBQTASA-N 246.354 1.997 0 1 BDAF COc1cccc2ccn(CC3=NCCN3)c12 653843970 DPMYUJYFQKYQOW-UHFFFAOYSA-N 229.283 1.652 0 1 BDAF C[C@@H](Cc1nc2ccc(C(=N)N)cc2[nH]1)N(C)C 587192669 YWKYZHPWCAHAPB-QMMMGPOBSA-N 245.330 1.340 0 1 BDAF COc1cncc2nc([C@@](C)(O)C(C)C)[nH]c12 586891069 SDNGZHRJEPSPMI-LBPRGKRZSA-N 235.287 1.830 0 1 BDAF COc1cc2cc(NC=O)c(=O)oc2cc1OC 13350999 IYBFTMSTMISUMP-UHFFFAOYSA-N 249.222 1.379 0 1 BDAF C[C@H](O)/C=C/C1=C(CO)C[C@@H](O)CC1(C)C 205092987 SUEHQRQENOZFTJ-ALWPCLGOSA-N 226.316 1.393 0 1 BDAF O=P(O)(O)[C@@H](O)/C=C/c1ccccc1 1863483 AENRDRAQDDHHQC-XCODYQFDSA-N 214.157 1.196 0 1 BDAF CC1=CC(O)(O)CC(C)(C)[C@@H]1CCC(C)(O)O 2356374631 APOIUMVPTCBLQD-SNVBAGLBSA-N 244.331 1.141 0 1 BDAF C[C@H]1CC(=O)O[C@@]2(C[C@@H]3CC[C@@H]2CN3C)C1 100772275 KUBGFNFNLFGTGA-SRRSOLGSSA-N 223.316 1.812 0 1 BDAF endogenous,in-man O=C1NC(=S)N/C1=C\c1sccc1Cl 102948978 NDWXSWXKSISVTN-HYXAFXHYSA-N 244.728 1.747 0 1 BDAF Oc1ncnc2nc3c(nc12)[C@@H]1CCCC[C@@H]31 28346921 NYMVCYHLNSJSBM-RNFRBKRXSA-N 228.255 1.880 0 1 BDAF CCOc1nc2c3ccccc3nc(O)n2n1 26731601 DAQBCAHRLVIHOP-UHFFFAOYSA-N 230.227 1.382 0 1 BDAF Cc1cnc(N)c(C(=O)Nc2ccccn2)n1 28347925 NAQODRYELYCKDS-UHFFFAOYSA-N 229.243 1.015 0 1 BDAF in-vitro CC[C@H](O)[C@H](CO)CCC=COC(C)=O 2356752983 KZMAIIYNWRYNIE-QWRGUYRKSA-N 216.277 1.223 0 1 BDAF Cc1nnc([S@](=O)Cc2ccccc2)o1 26647475 LQTWNAOBVBREGZ-HNNXBMFYSA-N 222.269 1.686 0 1 BDAF CC(=O)OCc1cccc2c1CCOC2=O 299858998 VAZLMSKIYMJIHK-UHFFFAOYSA-N 220.224 1.463 0 1 BDAF COc1ccncc1OC[C@@H]1CCCN1C 473088401 IDCKFOFDGKCPQY-JTQLQIEISA-N 222.288 1.563 0 1 BDAF N=c1nc2[nH]ccc(-c3ccncc3F)c-2[nH]1 1857582279 AYORLAGKWMLGEX-UHFFFAOYSA-N 229.218 1.523 0 1 BDAF COC[C@@H](C)Oc1cccc2nc(N)nc(N)c12 1772575175 PGPIOXDJGNVPMB-SSDOTTSWSA-N 248.286 1.208 0 1 BDAF Nc1cc2ncnc(Nc3cccnc3)c2cn1 13743463 ADGNXZYXXDBKGR-UHFFFAOYSA-N 238.254 1.746 0 1 BDAF CCCCC(=O)[PH](O)(O)[C@@H](N)CC(C)C 169719883 CMFQMTFHVQLLEM-SECBINFHSA-N 237.280 1.599 0 1 BDAF CC(=O)NCCCCc1ccc(CN(C)C)o1 28955595 ILYVCYJPOKVNRA-UHFFFAOYSA-N 238.331 1.800 0 1 BDAF CN(C)CCS(=O)(=O)Nc1ccc(F)cc1 103249085 VBTTVWDFVLIYSH-UHFFFAOYSA-N 246.307 1.129 0 1 BDAF CN1CNS(=O)(=O)c2cc(Cl)ccc21 28656084 ZYKGZDZLNKSEGX-UHFFFAOYSA-N 232.692 1.026 0 1 BDAF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@]32C)[C@H]1O 2356538064 QDXTYHGLUXVBDR-BURQHVSVSA-N 236.311 1.759 0 1 BDAF Cc1cncc2nc([C@H](N)[C@@H](C)F)[nH]c12 587123935 LLZTWUJAAHRQGT-HTRCEHHLSA-N 208.240 1.624 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cccc(C(=O)O)c2[nH]1 587124961 QCFFQFLZTXFHBQ-YLWLKBPMSA-N 237.234 1.619 0 1 BDAF CN1CCc2cn(C)nc2[C@]12CCOC2(C)C 963954053 GFYWUAVGALDUHJ-ZDUSSCGKSA-N 235.331 1.302 0 1 BDAF Cc1nc(-c2ccccc2)cc([C@@H](O)CO)n1 1857598845 UKJUBQMYUQWKRG-ZDUSSCGKSA-N 230.267 1.478 0 1 BDAF Cc1cccc(OC[C@@H](O)C2(O)CCC2)c1 1857758894 KAKJJTKCGBIFMV-GFCCVEGCSA-N 222.284 1.650 0 1 BDAF CC[C@@H](C)C(=O)N[C@H]1C[C@@H]2CCCN2C1 205354299 MJBYAEXHDRDVDM-VWYCJHECSA-N 210.321 1.385 0 1 BDAF N[C@H](COCC1CCCCC1)Cc1c[nH]cn1 7632 VAIZALGZSSOISU-LBPRGKRZSA-N 237.347 1.876 0 1 BDAF O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccc[nH]1 103235777 VULACSYVHBWLSJ-MYJAWHEDSA-N 220.272 1.455 0 1 BDAF NC(=O)c1cccc2[nH]c([C@@H]3CCCN3)nc12 42807939 HTZYXVMVVCKCTD-VIFPVBQESA-N 230.271 1.086 0 1 BDAF C[C@@H]1CC(=O)O[C@]2(C1)C[C@H]1CC[C@H]2CN1C 257467837 KUBGFNFNLFGTGA-LSCVPOLPSA-N 223.316 1.812 0 1 BDAF endogenous,in-man CC[C@@H]1OCCC[C@H]1c1nc2c(O)ncnc2[nH]1 586911168 KQTMXUZRQFSZOL-SFYZADRCSA-N 248.286 1.731 0 1 BDAF CC(C)[C@](C)(O)c1nc2nc(Cl)c[nH]c-2n1 586885953 DNJYMNNPVUNUIQ-JTQLQIEISA-N 240.694 1.821 0 1 BDAF Cc1conc1[C@@H]1c2nn(C)cc2CCN1C 963956315 WCGMGPQPAIIDAH-GFCCVEGCSA-N 232.287 1.294 0 1 BDAF CC(=O)N1C[C@@H]2Nc3ccccc3[C@H]2C[C@H]1CO 105485448 LBSAJVDAJJQVTR-SUHUHFCYSA-N 246.310 1.177 0 1 BDAF Clc1ccc(N2C[C@H]3C[C@@H]2CCN3)cn1 28708859 KFMJQCWVEWEXSI-BDAKNGLRSA-N 223.707 1.676 0 1 BDAF CN(C)c1ncnc2c1ncn2C(C)(C)C 26950379 CLMIITQJORHFAN-UHFFFAOYSA-N 219.292 1.647 0 1 BDAF c1cncc(NCCCN[C@@H]2CCSC2)c1 65527822 DHHRRUZVHXVICL-GFCCVEGCSA-N 237.372 1.979 0 1 BDAF CO[C@H](c1ccccc1)[C@H](O)[C@H]1CC=CC(=O)O1 40876095 OGXADNXQFFRXMG-MRVWCRGKSA-N 248.278 1.607 0 1 BDAF CCOC(=O)[C@]1(N(C)C)CCCC[C@@]1(O)CC 238750519 PGJJWEQJZIWKQY-QWHCGFSZSA-N 243.347 1.565 0 1 BDAF CC[C@H]1C(=O)Cc2cc3c(O)nc(O)nc3nc21 587561782 LBONVVAJYFIQQM-LURJTMIESA-N 245.238 1.055 0 1 BDAF CCOC(=O)C1=C(O)/C(=C/N(C)C)N=C1C 13457908 AOZGGHRAXALBMM-VURMDHGXSA-N 224.260 1.239 0 1 BDAF CCCCC[C@](N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777256 MKNHLBGZFYZHSM-DKCNOQQISA-N 229.276 1.070 0 1 BDAF CC(C)(O)[C@@H](O)[C@H](O)c1cccc2[nH]ccc12 14517472 GCIREDMHCYBFBA-NEPJUHHUSA-N 235.283 1.333 0 1 BDAF Cc1ncc(CO)c(Br)c1O 169331473 LXAOESWOIHHOLU-UHFFFAOYSA-N 218.050 1.350 0 1 BDAF O=c1oc2ncccc2n1CCN1CCCC1 16339 OKRXJFBGOPXGGY-UHFFFAOYSA-N 233.271 1.085 0 1 BDAF C[C@H](O)C=C[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C 2356377879 OJGKTHCXUFNMIQ-BLFANLJRSA-N 228.332 1.472 0 1 BDAF O=C(/C=C(\O)C(=O)O)Nc1cccc(Cl)c1 101069594 OWMFONMIACZSHQ-YVMONPNESA-N 241.630 1.805 0 1 BDAF CC[C@@H](N)[C@@H](N)CCCCCC(=O)O 103179651 DHWRYQLNGIVEOS-BDAKNGLRSA-N 202.298 1.086 0 1 BDAF CN[C@@H]1CCN(c2cc(C(C)(C)C)nc(N)n2)C1 114194026 VMMSSXXGEPOROQ-SECBINFHSA-N 249.362 1.154 0 1 BDAF CC(C)[C@H](O)C[C@@H]1CC[C@@H]([C@H](C)C(=O)O)O1 2356815780 CVBMGXOQKKDPQF-MMWGEVLESA-N 230.304 1.662 0 1 BDAF O=C(O)c1ccc(-c2nsc(CO)n2)cc1 66252677 NUGQHUSZBUCKKW-UHFFFAOYSA-N 236.252 1.396 0 1 BDAF CC[C@@H](C(N)=O)N1C[C@@H](CC(C)C)CC1=O 33975693 VNOVLVOAZZCYOX-UWVGGRQHSA-N 226.320 1.145 0 1 BDAF O=C1c2cc(O)ccc2O[C@H]2C=CC=C(O)[C@@H]12 40979953 CMHVLGRVXLMBTH-NWDGAFQWSA-N 230.219 1.964 0 1 BDAF C=C(Oc1ccc(O)c(C(=O)O)c1)C(=O)O 144513650 BEGACNVZFBQZRM-UHFFFAOYSA-N 224.168 1.068 0 1 BDAF Nc1cnc(-c2nc3cc(CO)ccc3[nH]2)nc1 587252793 MVZVCXMLQJNKIW-UHFFFAOYSA-N 241.254 1.094 0 1 BDAF Nc1cncc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587253895 HFLRXYOVDWHHSN-UHFFFAOYSA-N 246.661 1.602 0 1 BDAF C[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587560847 AREOFUDARGRAQC-LURJTMIESA-N 231.255 1.876 0 1 BDAF N[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)N=O 957908090 IZIAHIDVASKMNX-MRVPVSSYSA-N 248.691 1.165 0 1 BDAF Cn1c(=O)[nH]c2c(c1=O)Nc1ccccc1S2 146391794 XHMICBYUPURCLU-UHFFFAOYSA-N 247.279 1.282 0 1 BDAF C[C@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21 333911 FDVGAHLDFNLCCC-VIFPVBQESA-N 230.311 1.932 0 1 BDAF CC1=N[C@@](C)([C@H]2C[C@H]3C=C[C@H]2C3=O)COC1=O 105510802 WSIRDTJPPCMRBD-ORXSELOVSA-N 233.267 1.154 0 1 BDAF COC(=O)[C@@H]1C[C@@H]2c3ccccc3[C@@H]1N2N=O 102831361 CTUCTEIAXHJZGB-MXWKQRLJSA-N 232.239 1.959 0 1 BDAF CCCC[C@@H]1CC(=O)N([C@H](CC)C(N)=O)C1 27634259 UCIPJTHORYWABM-NXEZZACHSA-N 226.320 1.289 0 1 BDAF CNC(=S)n1nc(-c2ccc(C)cc2)nc1N 26825696 MUQBRJCSKKSVRS-UHFFFAOYSA-N 247.327 1.188 0 1 BDAF COc1cc(OC)c2nc(=O)[nH]c(C)c2c1 29215799 YNNAZYNDEDYCRZ-UHFFFAOYSA-N 220.228 1.249 0 1 BDAF C=CC=CCC[C@@H](O)[C@H](O)CCC=CCO 2356728543 MNXADTNACOINFR-CHWSQXEVSA-N 226.316 1.559 0 1 BDAF CCN1C(=O)c2cc(OC)cc(OC)c2C1=O 39289386 KXJCAORGQFFSBY-UHFFFAOYSA-N 235.239 1.320 0 1 BDAF C[C@@H](N)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 45338069 SSLCIOOOMHRNSM-VFPQWFPESA-N 247.346 1.316 0 1 BDAF Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1 96940392 APNFKOCXFKJXDY-UHFFFAOYSA-N 238.312 1.213 0 1 BDAF COC(=O)CC[C@H](N)c1nc2ccccc2[nH]1 587258644 AOSOYKMIYSATTO-QMMMGPOBSA-N 233.271 1.516 0 1 BDAF NCCOCc1nc2ccc3c(c2[nH]1)CCCC3 587246176 LHEOFLKCUUPIEY-UHFFFAOYSA-N 245.326 1.917 0 1 BDAF Cn1cc(N=S2(=O)CCCCC2)cn1 1772584741 KZDYIEXGNVLONA-UHFFFAOYSA-N 213.306 1.704 0 1 BDAF COc1cccc2c1CC[C@@H](NC(C)=O)C2=O 386904 PAPUBGPSOLMXAX-LLVKDONJSA-N 233.267 1.329 0 3 BDAF CC[C@]1(c2ccccc2)OC(=O)N(C)C1=O 29339458 BWNMMRKYEBCJHN-GFCCVEGCSA-N 219.240 1.901 0 1 BDAF in-vivo COc1cc(-c2nnn[nH]2)cc2c1CC(C)(C)O2 29465549 XZVSFBBAVAUPSB-UHFFFAOYSA-N 246.270 1.589 0 1 BDAF CC[C@]1([C@H](C)CC(C)C)C(=O)N=CNC1=O 29394676 XJNCWDNVJUNOAY-SECBINFHSA-N 224.304 1.750 0 1 BDAF CC1=C[C@H](O)CC(C)(C)[C@@H]1C=CC(C)(O)O 2356628356 PKTPPUCVSIVUJC-WDEREUQCSA-N 226.316 1.597 0 1 BDAF O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O 72107392 VCZFDVVMKKLXAN-UHFFFAOYSA-N 242.234 1.730 0 1 BDAF in-vitro CC1=CC(=O)N(CCCc2ccccc2)[C@@H]1O 71317136 MLKTWGMXJPWFPL-CQSZACIVSA-N 231.295 1.726 0 1 BDAF CN(C)C(=O)c1cc(-c2ccncc2)[nH]n1 299851977 LOSQEKXCMHYQRD-UHFFFAOYSA-N 216.244 1.174 0 1 BDAF O=C(O)C1=C[C@H](c2cccc(F)c2)ON1 957650952 HRNHCONACCXVRY-SECBINFHSA-N 209.176 1.370 0 1 BDAF COc1cc2oc(C)cc(=O)c2c(O)c1CO 13328008 NDYIQSCPWYVZEJ-UHFFFAOYSA-N 236.223 1.308 0 3 BDAF O=C1NCCc2c1[nH]cc1nc3ccccc3c2-1 100667234 VIQKITGSZNEXET-UHFFFAOYSA-N 237.262 1.954 0 1 BDAF C/C=C(\NC(=O)CC[C@@H]1CCCO1)C(=O)O 26025087 KBLXLJAJIBJVIN-JQFLKGKGSA-N 227.260 1.050 0 1 BDAF CC[C@@H](C)[C@H](N)C(=O)NC(=C(O)O)C(C)C 100387229 ZYMHWGMFVVVWCL-SFYZADRCSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CC(C)NC(=S)SCC1=CCOC1=O 71331677 OQBSVCSQGIEEJV-UHFFFAOYSA-N 231.342 1.486 0 1 BDAF O=C(O)[C@@H]1C=C(c2ccccc2F)NO1 79161683 HOGBNGXMVYAXND-VIFPVBQESA-N 209.176 1.155 0 1 BDAF COCS[C@@H](C)CCSCCO 1911576834 RGDZTXUCAOSCMW-QMMMGPOBSA-N 210.364 1.828 0 1 BDAF COc1cc(OCC(C)=O)cc2oc(=O)ccc12 45496495 BWTKPATVPFCUNN-UHFFFAOYSA-N 248.234 1.769 0 1 BDAF O=C(c1ccc(F)o1)N1C[C@@H]2CNC[C@@H](C2)C1 95579244 YTKDGWHLDZNCMB-DTORHVGOSA-N 238.262 1.100 0 1 BDAF N=c1cc[nH]cc1-c1nc2cc(F)cnc2[nH]1 587249108 HAKPHFHYQGJVKE-UHFFFAOYSA-N 229.218 1.572 0 1 BDAF COC(=O)CC[C@H](N)c1nc2ccc(C)nc2[nH]1 587259749 MFYCJLCHZPSHJF-QMMMGPOBSA-N 248.286 1.219 0 1 BDAF COCc1cc(OC)cc([C@H](N)N=O)c1 957756808 QWQRCJZVJDSLDV-SNVBAGLBSA-N 210.233 1.565 0 1 BDAF Cc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1 1857596696 XRLUBEBGQPTVFH-UHFFFAOYSA-N 245.234 1.754 0 1 BDAF CCCCCC[n+]1cc(CO)n(CCC)n1 1772590821 WAHZCHNYYMUWEV-UHFFFAOYSA-N 226.344 1.653 0 1 BDAF CC(C)CCCCC(=O)[C@@H]1C(=O)OC[C@H]1CO 5757933 REAWNMHCBIUKLZ-ZYHUDNBSSA-N 242.315 1.553 0 1 BDAF biogenic,in-vitro CCCCC[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 13559048 WGBKFDDNOXHFGE-QWRGUYRKSA-N 240.347 1.679 0 1 BDAF C[C@@H](O)c1cn2c3c(cccc13)C(=O)NCC2 3832188 ORGASAWJOVWBIJ-MRVPVSSYSA-N 230.267 1.438 0 1 BDAF C[C@@H]([C@@H]1C[C@@H]1c1ccoc1)N(O)C(N)=O 29568664 CAYYONYYUDGTAJ-CNUIFLNQSA-N 210.233 1.542 0 1 BDAF COC(=O)c1cn2c(n1)COc1ccccc1-2 39338491 JNZHKHLCSPCGCO-UHFFFAOYSA-N 230.223 1.551 0 1 BDAF O=C1c2ccc(Cl)cc2OC[C@@H]1n1cnnc1 40556679 ZEBKRWDISFKGFV-VIFPVBQESA-N 249.657 1.748 0 1 BDAF CC(C)C[C@H](O)c1nc2cccc(C(N)=O)c2[nH]1 586901544 RTPJOSMYVIMBSI-JTQLQIEISA-N 247.298 1.741 0 1 BDAF Oc1nc(O)c2ccc(-c3cncs3)nc2n1 587564790 WXDFJVWZVLNKLJ-UHFFFAOYSA-N 246.251 1.560 0 1 BDAF Cc1nc(-c2ccc(C3=NCCN3)cc2)no1 1857611622 HQFIBRKKHNBEMA-UHFFFAOYSA-N 228.255 1.395 0 1 BDAF c1ccc(C[N@@]2C[C@@H]2Cn2cncn2)cc1 1857622714 HOOBTYYUKGEGNT-DOMZBBRYSA-N 214.272 1.163 0 1 BDAF Nc1nc2c(CC3CCCCC3)c[nH]c2c(=O)[nH]1 13798451 ZEWVUZXPYBZKSJ-UHFFFAOYSA-N 246.314 1.956 0 1 BDAF CN1C=CN(CCOCCF)/C1=C/N=O 209140131 YJSWHKKHTWNXDP-CMDGGOBGSA-N 215.228 1.256 0 1 BDAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1C 103346128 FLFMIECXSCVSCM-NHMFUHOKSA-N 214.290 1.530 0 1 BDAF O=C(c1occc1F)N1C[C@H]2CNC[C@@H](C2)C1 101570824 ZAVZYZZLAYQHQP-RKDXNWHRSA-N 238.262 1.100 0 1 BDAF CC=CC=C1C=C[C@@H]2C(C(=O)O)=COC(=O)[C@H]12 2356306406 MAZBEMFLPPSAIH-MWLCHTKSSA-N 232.235 1.816 0 1 BDAF OC[C@H]1C=C[C@@H](n2cnc3c(=S)[nH]cnc32)C1 49627199 KPOLRAAYAVQISJ-JGVFFNPUSA-N 248.311 1.598 0 1 BDAF O=C(Oc1cccnc1C(=O)O)c1ccco1 40380448 ZJAUWDQQOHQEEB-UHFFFAOYSA-N 233.179 1.592 0 1 BDAF C/C(=C/CC(=O)O)NNc1ccccc1 225738163 GPEMRXNVWZJWCF-CLFYSBASSA-N 206.245 1.982 0 1 BDAF Cc1nnc(C(=O)COc2ccc(O)cc2)o1 88285914 WFYXIDOEGVCCRF-UHFFFAOYSA-N 234.211 1.345 0 1 BDAF CC1(C)C[C@@H]2[C@@H]1CC(=O)[C@@]1(C)O[C@@H]2CC[C@@H]1O 238737190 XTBAZDAJWGCPOD-TUYISWAISA-N 238.327 1.920 0 1 BDAF Cc1cncc2[nH]c(-c3ncc(N)cn3)nc12 587252914 SSPJMMXGMXEKCH-UHFFFAOYSA-N 226.243 1.306 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccc(CO)cc2[nH]1 587122642 FXSXJXOIOPRXLM-LHLIQPBNSA-N 223.251 1.413 0 1 BDAF CN1CCc2cnn(C)c2[C@@H]1CCn1cccn1 963953724 CTKULQLXHPAQMC-LBPRGKRZSA-N 245.330 1.236 0 1 BDAF CCCC[C@@H](O)[C@H](O)c1ccccc1O 1857549921 CLHHKYFJSMLSRF-VXGBXAGGSA-N 210.273 1.977 0 1 BDAF N=C(N)Nc1ccc([C@@H](F)C(=O)O)cc1 1857650996 KMONIWBXNKKRNK-SSDOTTSWSA-N 211.196 1.087 0 1 BDAF O=c1cc(O)c2c([nH]c1=O)C1CCC2CC1 13605954 CORQUENCKMNOJH-UHFFFAOYSA-N 219.240 1.196 0 1 BDAF Cn1c2c3c(n[nH]c(=O)c4cccc1c34)CCC2 150195318 YFEZIDPRFDUZED-UHFFFAOYSA-N 239.278 1.904 0 1 BDAF C[C@@H](O)[P@@](=O)(O)[C@@H](N)c1ccccc1 169358582 MZGCSCWGLIEXJM-IONNQARKSA-N 215.189 1.253 0 1 BDAF CCC(=O)N[C@H](COC)Cc1ccc(O)cc1 103271475 ORNYRBWTZLNWJL-NSHDSACASA-N 237.299 1.476 0 1 BDAF Cc1ccc(Cc2ncn3c(=O)nc[nH]c23)cc1 27106609 RZNLVNWEKMGNNB-UHFFFAOYSA-N 240.266 1.317 0 1 BDAF CSCn1cnc2c(NC3CC3)ncnc21 26956748 KZKVESZZDLNJJG-UHFFFAOYSA-N 235.316 1.721 0 1 BDAF COc1cc(C(C)=CCO)oc(=O)c1C 2356659442 DDLZRFCVVWLJQN-UHFFFAOYSA-N 210.229 1.352 0 1 BDAF CC(C)=CC(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C 86039451 UUQGYKIAWSKORN-YFKTTZPYSA-N 239.315 1.092 0 1 BDAF Cn1cc([C@@H]2CCN=C(N)N2)c2ccccc21 45255601 GMYWMPPRMOYTIG-NSHDSACASA-N 228.299 1.527 0 1 BDAF Oc1cc(CN2CCc3ccccc32)[nH]n1 95585722 SIXQJEJRQDGDDC-UHFFFAOYSA-N 215.256 1.678 0 1 BDAF C=CC(=O)OCC(=O)OCCCCCC 238752947 TYFWYGHIIXLYGV-UHFFFAOYSA-N 214.261 1.839 0 1 BDAF O=Cc1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377803798 ASCNKGFNSZUSRC-UHFFFAOYSA-O 249.637 1.196 0 1 BDAF Cc1ccnc2[nH]c([C@H](N)[C@H](C)F)nc12 587126019 VAYJGPUPYLSBMR-NKWVEPMBSA-N 208.240 1.624 0 1 BDAF CC(C)N1N/C(=C\C(=O)O)c2ccccc2C1=O 957698187 DONHWQQUMRRNEU-XFFZJAGNSA-N 246.266 1.481 0 1 BDAF Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@@H]23 1857655905 CRXFCGUGNWJSEY-RNSXUZJQSA-N 222.675 1.715 0 1 BDAF O=P(O)(O)Oc1cccc2c1NCCC2 12503720 NSJSAHCLJYVEDM-UHFFFAOYSA-N 229.172 1.516 0 1 BDAF in-vivo CO[P@]1(=O)OC[C@H]2COCC2=C(C)O1 13433299 YWJGECVANWGATG-NXSYQRQQSA-N 220.161 1.708 0 1 BDAF Nc1nc2c(C3CCCCC3)c[nH]c2c(=O)[nH]1 13798505 ROKDRQZSBSPKDT-UHFFFAOYSA-N 232.287 1.881 0 1 BDAF COc1ccc([C@H]2C[C@@H](CN(C)C)OC2=O)cc1 13833930 FCNMYSIBEJHTLL-QWHCGFSZSA-N 249.310 1.656 0 1 BDAF CCn1nc(-n2ccnc2)c2ccccc2c1=O 13600594 ZIRABEMYEOOOGU-UHFFFAOYSA-N 240.266 1.602 0 1 BDAF COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2 6551 FVSRKIVNUPQRFL-VIFPVBQESA-N 243.310 1.810 0 1 BDAF c1ccc(-n2nnc(-c3cccnc3)n2)cc1 988687 NGSVAPVLMCRHLB-UHFFFAOYSA-N 223.239 1.724 0 3 BDAF CCCCCn1ncc(OC)c(OC)c1=O 2494014 XRBLJYYASGCHBL-UHFFFAOYSA-N 226.276 1.451 0 1 BDAF Cc1ccccc1-n1cnc(OCC(=O)O)n1 2524211 JBMUFOAEUZXEHB-UHFFFAOYSA-N 233.227 1.039 0 1 BDAF C[C@H]1CC[C@H](C(=O)OCC(=O)O)CC1 100938426 LWBLBXOOMGWBHC-OCAPTIKFSA-N 200.234 1.441 0 1 BDAF CCC/C=C1/OC(=O)C2=C1CC[C@@H](O)[C@@H]2OC 70455380 XJEUNELMMQEXLN-IMQVEDSNSA-N 238.283 1.694 0 1 BDAF biogenic,in-vitro COc1ccc(CN2CCCNC2=S)cc1 45358851 NKOOGAXULAUVQE-UHFFFAOYSA-N 236.340 1.775 0 1 BDAF CCCCC[C@@H]1CC[C@@H](C(=O)O)C(=O)O1 95618078 UYZBRJHRPDMUHS-BDAKNGLRSA-N 214.261 1.973 0 1 BDAF endogenous,in-man C[C@@H]1O[C@H]1c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586916796 DOYGOTZFFMZSJK-WRWORJQWSA-N 245.282 1.725 0 1 BDAF CC1(C)CCc2cc3c(O)nc(O)nc3nc2C1 587561995 NIWFHEPMZSGOFQ-UHFFFAOYSA-N 245.282 1.951 0 1 BDAF CC(C)C[C@H](O)c1nc2cc(=N)[nH]cc2[nH]1 586901051 NOXXKYSOUOKJRQ-VIFPVBQESA-N 220.276 1.450 0 1 BDAF C[C@H]1CCO[C@H](c2nc3c(O)ncnc3[nH]2)C1 586916625 BJSWWQXWDLGDSK-BQBZGAKWSA-N 234.259 1.546 0 1 BDAF CC(C)(C)C(=O)OCN1CCC[C@H]1[C@@H](N)N=O 957689037 ROQBYKQGQJQTBQ-IUCAKERBSA-N 243.307 1.049 0 1 BDAF COc1ccc2c(c1)oc(=O)n2C(C)=O 13376299 MYSGNKQKDYRTFV-UHFFFAOYSA-N 207.185 1.263 0 1 BDAF O=C1CCC[C@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34 4196458 ZSBXGIUJOOQZMP-SFDCQRBFSA-N 248.370 1.872 0 1 BDAF biogenic,in-vitro Cc1nc2nn(Cc3ccccc3)cc2c(=O)o1 1629459 FYFSXFTZQKVTJJ-UHFFFAOYSA-N 241.250 1.741 0 1 BDAF O=P(O)(O)ON1C=CC=C2C=CC=C(O)[C@@H]21 100913078 LWYZUQGOJPDWDK-SECBINFHSA-N 243.155 1.147 0 1 BDAF COc1cccc2c1N(C)[C@@H](C1=NCCN1)C2 28015431 YCZOLGJMZWVPSO-SNVBAGLBSA-N 231.299 1.058 0 1 BDAF C[C@@H]1CC(=O)O[C@]2(C1)C[C@@H]1CC[C@@H]2CN1C 100772274 KUBGFNFNLFGTGA-HNCHTBHHSA-N 223.316 1.812 0 1 BDAF endogenous,in-man COc1c(F)cc(C)cc1[C@@H]1OC(=O)NC1=O 27861339 HMDURVBLOURAJA-VIFPVBQESA-N 239.202 1.450 0 1 BDAF Cn1c(=O)[nH]c2ncc(-c3ccncc3)cc21 39283849 VXXLODYKDSFPIB-UHFFFAOYSA-N 226.239 1.324 0 1 BDAF CN1C(=O)[C@@H]2CCCN2C(=O)c2cc(F)ccc21 139141011 USARAUGQNKMVSR-NSHDSACASA-N 248.257 1.407 0 1 BDAF Cc1cc(CN2CC[C@H]3C[C@H](C)O[C@@H]3C2)no1 96070593 YOSCCNPKSOEWCJ-XHVZSJERSA-N 236.315 1.982 0 1 BDAF CC(=O)c1cc2cc([C@]3(CO)CO3)oc2cc1O 525915233 KULDHAHLEAJLOP-ZDUSSCGKSA-N 248.234 1.559 0 1 BDAF biogenic CC(C)CCc1cc(=O)n(C(=O)N(C)C)o1 299860556 GTMYWNJBETZGHC-UHFFFAOYSA-N 226.276 1.560 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C[C@H]1C2=O 1857590331 AFCMKZMSQHNDRA-SCZZXKLOSA-N 226.235 1.394 0 1 BDAF O=C1c2ccccc2S[C@@H](O)[C@@H]2CCCN12 5846753 DGYJLILSSACKKO-JOYOIKCWSA-N 235.308 1.715 0 1 BDAF C[C@H]1OC(=O)[C@@H]2N=NN(Cc3ccccc3)[C@H]12 5850106 UTECEQBALVAXFP-FBIMIBRVSA-N 231.255 1.552 0 1 BDAF CO[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13 13311313 FTCISLOTUCZXTN-FMSGJZPZSA-N 249.310 1.254 0 1 BDAF CSc1nsnc1C1=CCCN(C)C1 13456698 SGQUZSYRIZOLFQ-UHFFFAOYSA-N 227.358 1.979 0 1 BDAF C/C=C/CC1=CC[C@@H](C2=CC(=O)O[C@H]2O)OC1 13555728 NPWSBQKQOCNAJZ-XTGUKYSCSA-N 236.267 1.470 0 1 BDAF C/C(=C\[C@@H](C)Nc1ncnc2[nH]cnc12)CO 14593973 VSWAGMJYHDOWMI-HOOMWESVSA-N 233.275 1.092 0 1 BDAF Cc1[nH]n(C)c(=O)c1C(=N)c1ccccc1 169325450 NVHVNTYRUUWBGD-UHFFFAOYSA-N 215.256 1.438 0 1 BDAF Cc1nsc([C@H]2CN3CCC2CC3)n1 2496 YELRNIGELIPUKZ-VIFPVBQESA-N 209.318 1.656 0 1 BDAF COc1ncnc2c1ncn2Cc1ccccc1 1670964 TYHGYCWDNURLRY-UHFFFAOYSA-N 240.266 1.883 0 1 BDAF COc1ccc(OC[C@@H](CO)OC)cc1 3965585 QRYMAKJRFNRPKN-LLVKDONJSA-N 212.245 1.081 0 1 BDAF CCCCC1=NN2C(=N)CC(=O)N=C2S1 7078581 BGPFMXRXQPCZQA-UHFFFAOYSA-N 224.289 1.802 0 3 BDAF O=C(Cc1ccccc1)N1O[C@@H]2C=C[C@@H]1C2 102899637 PXAWMDJHLRWUEM-VXGBXAGGSA-N 215.252 1.700 0 1 BDAF CC1(C)CC[C@@]2(CCN=C3[C@@H](O)CCN32)C1 2356483168 YZEUZOSHNOPWTH-GXFFZTMASA-N 222.332 1.804 0 1 BDAF C=CC=C(C)CC[C@@H]1C[C@@H](O)CC(=O)O1 2356705086 UFMCBVUOEQAWAI-GHMZBOCLSA-N 210.273 1.965 0 1 BDAF Nn1c(C2CCC2)nc2ccccc2c1=O 5000250 NLKAOZDDTXLLQN-UHFFFAOYSA-N 215.256 1.378 0 3 BDAF CCOC(=O)CC[C@@](C)(O)CC(=O)OCC 238737340 ADQUSAFHIJSEGU-LLVKDONJSA-N 232.276 1.034 0 1 BDAF CC(=O)NCCc1c(C)[nH]c2ccc(N)cc12 473082983 LZJBDRZFPOXYPR-UHFFFAOYSA-N 231.299 1.737 0 1 BDAF COc1ccc2c(c1)C=CS(=O)(=O)O2 299852195 OQTUEYAGKZGCTF-UHFFFAOYSA-N 212.226 1.388 0 1 BDAF Nc1cccc(O)c1-c1nc2cnncc2[nH]1 587250900 VIRIZDXSPZMZGP-UHFFFAOYSA-N 227.227 1.308 0 1 BDAF OCc1cccc(-c2nc3ccnc(O)c3[nH]2)c1 586894967 IGSHHCHZGKUJEX-UHFFFAOYSA-N 241.250 1.823 0 1 BDAF COC(=O)CC[C@H](N)c1nc2ccc(O)cc2[nH]1 587260209 SYWMVARUOIIYCR-QMMMGPOBSA-N 249.270 1.222 0 1 BDAF COCC(=O)Cc1nc2c(C)nc(C)cc2[nH]1 587562655 BJIRQJDREKZHGL-UHFFFAOYSA-N 233.271 1.333 0 1 BDAF O=C(O)C1=CC(=C2CC2)Nc2ccnn21 958006944 XSOCFEOOBASWKJ-UHFFFAOYSA-N 203.201 1.282 0 1 BDAF CCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1 13662143 BEPNRMIEWCGLCQ-LBPRGKRZSA-N 247.342 1.734 0 3 BDAF C/C=C(\NC(=O)[C@H]1C[C@]1(C)C(C)C)C(=O)O 26026103 KKCBZCHLCHUXCW-PZNOLAKYSA-N 225.288 1.773 0 1 BDAF NC1=N[C@@H](CNc2cccc(Cl)c2)CO1 117976101 PIJWZHRWJIYQDJ-VIFPVBQESA-N 225.679 1.465 0 1 BDAF CC(=O)[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587561203 FJTKXCQFCOTFEG-SSDOTTSWSA-N 245.238 1.055 0 1 BDAF COC(=O)c1cc2nc(CC3CC3)[nH]c2cn1 587963091 LLBPZWGJRFZQRH-UHFFFAOYSA-N 231.255 1.697 0 1 BDAF Nc1cccc(O)c1-c1nc2cnnc(O)c2[nH]1 587251007 WFIDXFJVNBWZOF-UHFFFAOYSA-N 243.226 1.013 0 1 BDAF C[C@]12C[C@H]1CCc1cc3c(O)nc(O)nc3nc12 587560955 DDLZNHLETOXICQ-UHLUBPPHSA-N 243.266 1.660 0 1 BDAF N=c1[nH]cc2nc(C3(F)CCCCC3)nc-2[nH]1 587131714 BQGLKWJZJNWTOV-UHFFFAOYSA-N 235.266 1.846 0 1 BDAF C[C@@H](CC(=O)O)c1ccc2c(O)nc(O)nc2n1 587560640 HZRHUKKYYBNNOH-YFKPBYRVSA-N 249.226 1.014 0 1 BDAF CCCCOC[C@@H](C)OC[C@@H](C)O[C@@H](C)CO 84403492 OLHASXCGOVRJFN-YNEHKIRRSA-N 248.363 1.994 0 1 BDAF CC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@@H]2C(=O)NNC(=O)[C@H]21 169297321 AGFYVJCJRQPJIS-WYUUTHIRSA-N 248.326 1.558 0 1 BDAF Cc1c(C(=O)O)n2cnnc2c2ccccc12 1650868 BQCHDOMXFVYBCY-UHFFFAOYSA-N 227.223 1.889 0 1 BDAF Cc1n[nH]c2c1[C@H](c1ccc(O)cc1)NC2=O 4929160 LOHCKNAUVQWGBF-JTQLQIEISA-N 229.239 1.257 0 1 BDAF CC=C(C)C=C(CO)CC[C@H](O)[C@@H](C)C(N)=O 2356382019 KBRCLHOSDIYDKO-PWSUYJOCSA-N 241.331 1.134 0 1 BDAF CC(=O)c1ccc([C@@H]2C=C[C@@H](O)[C@H](CO)O2)cc1 7992128 YRMQRRYBWAXLED-RDBSUJKOSA-N 248.278 1.239 0 1 BDAF Nc1c2c(nc3c(O)cccc13)CCC[C@H]2O 27897522 XCKIEOAYFJMUCJ-SECBINFHSA-N 230.267 1.892 0 1 BDAF CC(=N)Nc1ccc(CN2CCOCC2)cc1 26729972 JAFMIQFYLZOVHJ-UHFFFAOYSA-N 233.315 1.928 0 1 BDAF COc1cc(/C=C(\C)C(=O)O)oc(=O)c1C 38867800 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0 1 BDAF O=C1c2ccncc2C(=O)N1Cc1cccs1 40392731 ATVCPXVPFIKNLO-UHFFFAOYSA-N 244.275 1.939 0 1 BDAF O[C@H]1CC[C@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)C[C@@H]1O 195518559 SGUPAOBRTOEZCB-QKFSQAGISA-N 210.317 1.945 0 1 BDAF O=C(CCCc1ccccc1)OS(=O)(=O)O 95626084 QSAHCHSSSJBMMN-UHFFFAOYSA-N 244.268 1.355 0 1 BDAF in-man COc1cncc2nc(CC3CC(N)C3)[nH]c12 587255056 CPEKQWSMIPARAM-UHFFFAOYSA-N 232.287 1.246 0 1 BDAF COc1cc2nc(CCO)[nH]c2cc1Cl 586894418 DMLDIQXNMCMZCI-UHFFFAOYSA-N 226.663 1.760 0 1 BDAF Cc1cncc2nc([C@@H](N)[C@H](C)F)[nH]c12 587123938 LLZTWUJAAHRQGT-XPUUQOCRSA-N 208.240 1.624 0 1 BDAF CC(C)(C)C(=O)OCN1CCC[C@@H]1[C@@H](N)N=O 957689035 ROQBYKQGQJQTBQ-BDAKNGLRSA-N 243.307 1.049 0 1 BDAF COc1ccc2c(c1)C[C@H](CNC(C)=O)CO2 13781817 RTIMESLYVGWXTE-SNVBAGLBSA-N 235.283 1.382 0 1 BDAF COC(CF)(COC(=O)c1ccccc1)OC 2032354 VWKVIUQVIQYURO-UHFFFAOYSA-N 242.246 1.802 0 1 BDAF Cc1cc([C@@H]2C[C@@H](O)[C@H](CO)O2)c(F)cc1F 3584552 VZSIWTWOIQVYAZ-WOPDTQHZSA-N 244.237 1.456 0 1 BDAF C[C@@H](N)[C@H](CCCCCC(=O)O)CC(=O)O 3870894 NHQUUILSXUJSSP-RKDXNWHRSA-N 231.292 1.460 0 1 BDAF in-vivo CC(=O)N[C@@H]1c2cc(C)ccc2OC(C)(C)[C@H]1O 26823487 JFMRFLNMJYWJSV-OLZOCXBDSA-N 249.310 1.704 0 1 BDAF CC=C[C@@H]1O[C@H](CCC)[C@@H](O)[C@@]1(C)CO 2356566887 YMYXQXZNUKSSNV-KXNHARMFSA-N 214.305 1.490 0 1 BDAF CCN(CC)c1nc(SC)nc2ccnn12 26501732 KRXOEEAQIURLRX-UHFFFAOYSA-N 237.332 1.692 0 1 BDAF CCC(=O)[C@@H](C)[C@@H](O)C=CC(C)=CC(=O)O 2356872707 ZAUVCPKOTKAFRS-KOLCDFICSA-N 226.272 1.550 0 1 BDAF COc1nccc2[nH]c(/C=C/C=C\C(=O)O)nc12 587970170 ZFELLSMWPHNRGE-HZDAAVBUSA-N 245.238 1.621 0 1 BDAF OCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586894643 PXDXTSYZVOZMDR-UHFFFAOYSA-N 234.152 1.654 0 1 BDAF Nc1ccnc2[nH]c(-c3cnc(Cl)nc3)nc12 587084924 KOFHNAAOPHJVEW-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF COc1ccccc1NC(=O)C[C@H](N)N=O 957756886 YORCERIEOWDJEO-SECBINFHSA-N 223.232 1.075 0 1 BDAF SC1=NN[C@@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)NN1 13556570 AEBUDOINXVPMRN-BZNPZCIMSA-N 238.360 1.037 0 1 BDAF O=C1C[C@@H]2CC[C@H]3C[C@@]2(O1)[C@H]1CCCCN31 2356448008 MFBRUAIJIVVZGG-KQXIARHKSA-N 221.300 1.709 0 1 BDAF COc1ccc(C2=C(O)C=C[CH]N2)cc1N 2356448233 VKALASLGQSFQEZ-UHFFFAOYSA-N 217.248 1.825 0 1 BDAF CC1=C[C@]2(O)OC(C)=CC3=CC(O)=C[C@@H](O1)[C@@H]32 2356477423 VUHBRGIVTGPGHE-UPJWGTAASA-N 234.251 1.910 0 1 BDAF NC[C@@H](NO)c1c[nH]c2cc(Cl)ccc12 71295181 ZIHAIDYTWYOQQJ-SNVBAGLBSA-N 225.679 1.800 0 1 BDAF O=C1NC(=O)[C@@H](c2ccccc2)N2CCCC[C@H]12 73197278 GSZSRUFRSTWDBA-VXGBXAGGSA-N 244.294 1.239 0 1 BDAF CC1(C)C[C@H](CCO)OC(=O)N1Cl 71410431 YAZKAQVRJDLRSB-LURJTMIESA-N 207.657 1.512 0 1 BDAF Cc1ccnc2[nH]c([C@@H](N)[C@@H](C)F)nc12 587126022 VAYJGPUPYLSBMR-RQJHMYQMSA-N 208.240 1.624 0 1 BDAF COc1cncc2nc([C@@H]3O[C@H]3C)[nH]c12 586917128 MCZHODBFXFRLFG-SSDLBLMSSA-N 205.217 1.426 0 1 BDAF O=C1CCC[C@@H](c2nc3cnncc3[nH]2)CC1 586887074 SOCGLMXBHYEMKB-MRVPVSSYSA-N 230.271 1.970 0 1 BDAF COCc1cc(/C=C2\CN3CCC2CC3)on1 21935 IGLNFGAFAJPGSU-IZZDOVSWSA-N 234.299 1.930 0 1 BDAF O=C1[C@@H]2CCCC[C@@H]2[C@@H]2NCC[C@@H]3CCN[C@@H]1[C@@H]23 2356338101 MWYNIGCLVMUIST-CLHCLYRXSA-N 248.370 1.332 0 1 BDAF C1CC1c1nsc([C@@H]2CN3CC[C@@H]2C3)n1 3787839 MWHKGPNUYCNZOX-RKDXNWHRSA-N 221.329 1.835 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@H](C)CN12 100920802 VJTDTMBPCVRULB-ZCFIWIBFSA-N 217.276 1.243 0 1 BDAF CN/C(=C\[N+](=O)[O-])CC[C@H]1CCOC1 103203257 MEJGZBHRGWBDKV-HWPCKVLBSA-N 200.238 1.141 0 1 BDAF Cc1ccccc1N/C(N=O)=C1\NON=C1N 104011942 FLXOMJQFYZBPQI-CSKARUKUSA-N 233.231 1.149 0 3 BDAF COc1ccc2c(c1)c(CN(C)C)cn2OC 1704093 VBSPRHPQNIQZQM-UHFFFAOYSA-N 234.299 1.770 0 1 BDAF biogenic Oc1nncc2nc(C(F)(F)C(F)F)[nH]c12 587088910 FDPISXXVVLDUDD-UHFFFAOYSA-N 236.128 1.415 0 1 BDAF N=c1[nH]ccc2nc(-c3ccc(F)c(N)c3)[nH]c12 587139558 PCQJKIIYOUIIDL-UHFFFAOYSA-N 243.245 1.759 0 1 BDAF Cc1cccc(NC(=O)C[C@H](N)N=O)c1C 957756689 IJSQRDZEGTVLGV-SNVBAGLBSA-N 221.260 1.683 0 1 BDAF O=C(O)Cn1ccc(-c2cccc([N+](=O)[O-])c2)n1 101345403 PZYJNDMHYKOJGO-UHFFFAOYSA-N 247.210 1.543 0 1 BDAF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CCO 100782001 MOXJTUNOIGNZKZ-XPXLGCRWSA-N 224.300 1.903 0 1 BDAF endogenous,in-man COCCNc1nc(Cl)nc2c1ncn2C 26648806 SJIFGRLVYKMMIG-UHFFFAOYSA-N 241.682 1.075 0 1 BDAF CC[C@](C)(O)C[C@H](O)CCC[C@@H]1C=CC(=O)O1 2356600516 OJEJTWIXIOYTDZ-WZRBSPASSA-N 242.315 1.550 0 1 BDAF COc1ccc(COC(=O)/C=C/C(=O)O)cc1 60121950 QOERAHCJJRTCPX-VOTSOKGWSA-N 236.223 1.379 0 1 BDAF C[C@@H]1ONC(c2ccc(F)cc2)=NC1=O 61905525 XKZRVCRVFPOJKC-LURJTMIESA-N 208.192 1.022 0 3 BDAF NC(=O)c1[nH]cc(-c2ccncc2)c1Cl 211359793 PGLBZRZEQTVNDN-UHFFFAOYSA-N 221.647 1.829 0 1 BDAF CCCC(=O)O[C@]12C=C[C@@H](O)C[C@H]1OCC2 40392664 BLGCXVWHHHCHBY-FOGDFJRCSA-N 226.272 1.178 0 1 BDAF CCN1C(=O)CS[C@@H]1C1=CCCN(C)C1 45299979 JSXYTYAHKQRPIG-LLVKDONJSA-N 226.345 1.170 0 1 BDAF NC(=O)c1cccc2nc([C@H](N)C3CC3)[nH]c12 587255469 HFFHUMSZLNRFLT-SECBINFHSA-N 230.271 1.072 0 1 BDAF N=c1[nH]c2nc(C3CCC3)nc-2c(Cl)[nH]1 586883258 AQHMPEOAXOYEFS-UHFFFAOYSA-N 223.667 1.638 0 1 BDAF O=C(O)C1=C[C@@H](c2ccc(F)c(F)c2)ON1 957640379 OZJKBLKDQRLIKQ-VIFPVBQESA-N 227.166 1.509 0 1 BDAF CCCCCC[C@@H]([C@@H](C)O)n1ncnn1 12405540 ZQGUUEXJCPWYAQ-ZJUUUORDSA-N 212.297 1.565 0 1 BDAF CN(C)CC[C@@H]1CN(c2ccccc2)NC1=O 13821604 FHCPSDXFXQYLPL-LLVKDONJSA-N 233.315 1.106 0 1 BDAF Cc1cc(=O)oc2c([C@H](C)O)c(O)ccc12 1513378 KJXHNVIJKIVBFM-ZETCQYMHSA-N 220.224 1.860 0 1 BDAF CCOC(=O)/C=C/C1=C[C@H](O)C(O)=CC1 102171844 OCYYOSAAQOQSAI-RWCYGVJQSA-N 210.229 1.239 0 1 BDAF Cc1c[nH]c2c1[C@@]13C[C@H]1CN=C3C=C2O 100952797 QSFXGJYFTIJQFP-MADCSZMMSA-N 200.241 1.948 0 1 BDAF O=c1c2cccnc2sn1-c1ccccn1 26825441 ZLPZUKMJXSZSFQ-UHFFFAOYSA-N 229.264 1.842 0 1 BDAF CC(=O)O[C@H]1[C@H]2C(C)=C[C@@H](O)[C@H]1C2(C)C 2356606959 KKGXBHBDAYUXCV-DBIOUOCHSA-N 210.273 1.511 0 1 BDAF C[C@@H]1CCC[C@]2(CC[C@H](CCO)O2)O1 2356681183 KKJHWEMHHKNDAU-MXWKQRLJSA-N 200.278 1.833 0 1 BDAF COc1ccccc1COC(=O)/C=C/C(=O)O 71333066 UVIACBRFCOBSJM-VOTSOKGWSA-N 236.223 1.379 0 1 BDAF C[S@](=O)CCCCCCC[C@@H](N)C(=O)O 535384726 PUZLVBQOZIVDKI-PSLIRLAXSA-N 235.349 1.117 0 1 BDAF biogenic,in-vitro N[C@@]1(c2ccccc2Cl)CC[C@H](O)CC1=O 224259765 JNIMTHZVAYLUSL-QPUJVOFHSA-N 239.702 1.608 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)[C@H]1CC[C@H]21 1911576462 IOFYOKMAYYLWMI-SVRRBLITSA-N 248.043 1.514 0 1 BDAF NCCOCc1nc2cncc(Cl)c2[nH]1 587244834 LNPHVWPJBJOMNF-UHFFFAOYSA-N 226.667 1.087 0 1 BDAF N=c1cc2[nH]c(/C=C/C=C/C(=O)O)nc2c[nH]1 587969773 WQMFXXGGWSRUKW-ZPUQHVIOSA-N 230.227 1.024 0 1 BDAF N[C@H](N=O)c1cnccc1C(F)(F)F 957622777 KQXVBMCYOUNITN-ZCFIWIBFSA-N 205.139 1.824 0 1 BDAF COc1cc2c(c3c1OCO3)C(=O)O[C@H](C)C2 13480556 JBAPJLZADXXFDW-ZCFIWIBFSA-N 236.223 1.525 0 1 BDAF Cn1cc2c(n1)[C@H]1CCc3cn(C)nc3[C@@H]1CC2 169324831 USIMGNKNRQAGHI-TXEJJXNPSA-N 242.326 1.913 0 1 BDAF COc1ccc(-c2nc(=O)c3c[nH]ccn2-3)cc1 100509489 IEMHLSNTINDIAK-UHFFFAOYSA-N 241.250 1.674 0 3 BDAF OCCOCn1c(Cl)nc(Cl)c1Cl 28457634 ISTHBAHJDYXGOH-UHFFFAOYSA-N 245.493 1.810 0 1 BDAF CC[C@H](C)c1c(O)n2c(nc1=O)SCCC2 104095693 WYRMSNHKGRQKRB-ZETCQYMHSA-N 240.328 1.958 0 1 BDAF CCOC(=O)[C@H]1C(=O)COc2ccccc21 39221559 LLCBWDUGACHDSS-LLVKDONJSA-N 220.224 1.295 0 1 BDAF Cn1c(=O)[nH]c2ncc(-c3cccc(N)c3)cc21 73351185 AYOMVIPNHIOTBY-UHFFFAOYSA-N 240.266 1.511 0 1 BDAF CCCCc1nc(N)[nH]c(=O)c1Br 96914679 GYRMCQQUYUJLMR-UHFFFAOYSA-N 246.108 1.457 0 1 BDAF Nc1ccccc1C1=NN(C(=O)C2CC2)CC1 13584756 KWIUHOBHKJNHLB-UHFFFAOYSA-N 229.283 1.615 0 1 BDAF CCc1ccc2c(O)cc(=O)c(=O)[nH]c2c1 13760366 FPLGJFSMGRDPES-UHFFFAOYSA-N 217.224 1.156 0 1 BDAF in-vivo Cc1cc2c(c(C)c1CCO)C(=O)[C@](C)(O)C2 6070284 FQLXILLXEWJGFO-CQSZACIVSA-N 234.295 1.328 0 1 BDAF endogenous,in-man Oc1ccc2ncn([C@H]3CCCC[C@@H]3O)c2n1 118266270 OKYPGAMUUVTDGK-UWVGGRQHSA-N 233.271 1.613 0 1 BDAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccccc1 117259956 STHAJBBJPDYGPI-QWRGUYRKSA-N 234.299 1.948 0 1 BDAF Cc1ccc(C)c2c(O)cc(=O)c(=O)[nH]c12 27524289 VNLWWZNXSGOXBH-UHFFFAOYSA-N 217.224 1.211 0 1 BDAF Nc1cccc2c(=O)n(CCC(=O)O)ccc12 71318838 JHWNRHGRBQEXKO-UHFFFAOYSA-N 232.239 1.058 0 1 BDAF C[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1 35904866 XQIRBHFARGUNIX-VWYCJHECSA-N 228.288 1.160 0 1 BDAF CNc1nc(C)nc2c(Cc3ccco3)cnn12 40393510 LTYIGMKPLSBERO-UHFFFAOYSA-N 243.270 1.658 0 1 BDAF N[C@@H](c1nc2cc(F)cnc2[nH]1)C1CC1 587255386 GDRXONLQIYBVMX-MRVPVSSYSA-N 206.224 1.507 0 1 BDAF CNc1nc2c(c(=O)[nH]1)-c1ccccc1CC2 13832485 QMJPVUCPZIBSGS-UHFFFAOYSA-N 227.267 1.577 0 1 BDAF CCCCC=C1OC(=O)C2=C1CC[C@H](O)[C@@H]2O 2356555347 RPQMMYCOKKAFTQ-CABZTGNLSA-N 238.283 1.430 0 1 BDAF CCC(=O)[C@H](C)[C@@H](O)C=CC(C)=CC(=O)O 2356872710 ZAUVCPKOTKAFRS-ONGXEEELSA-N 226.272 1.550 0 1 BDAF c1ccc2c(c1)C[C@@H]1Sc3nncn3N=C21 72114647 KUWMPWIMCWPDDX-VIFPVBQESA-N 228.280 1.561 0 1 BDAF O=C1C[C@@H](c2cccc3ccccc23)C(=O)N1 148735855 BYBZLRMZLUGIDL-LBPRGKRZSA-N 225.247 1.970 0 1 BDAF COC(=O)C[C@@H]1CC[C@]2(CC[C@H](C)O2)O1 238772752 ZWJRQBZCMYIWBQ-QXEWZRGKSA-N 214.261 1.624 0 1 BDAF Nc1cccc2ccc(CS(=O)(=O)O)cc12 95535513 PJZGZKOUAARRHF-UHFFFAOYSA-N 237.280 1.810 0 1 BDAF C[C@H]1[C@H](O)C[C@@H](CCO)N[C@H]1c1ccccc1 299827554 GKCVEUIXYSHDJP-IGHBBLSQSA-N 235.327 1.469 0 1 BDAF CCC[C@H](C)c1cc(=O)n(C(=O)N(C)C)o1 299854895 AOFZRQACRINOTF-QMMMGPOBSA-N 226.276 1.875 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)CSCC3 587563932 MFDCHNPSBDNWQZ-UHFFFAOYSA-N 235.268 1.225 0 1 BDAF N[C@@H]1CC[C@H](c2nc3cc4c(cc3[nH]2)OCO4)C1 587247424 RPZSUOSPFWNYSY-JGVFFNPUSA-N 245.282 1.886 0 1 BDAF COc1c(C)c(C=CC(=O)O)oc(=O)c1C 2356427571 FHQHSPYLIZRPEF-UHFFFAOYSA-N 224.212 1.363 0 1 BDAF CC[C@@H](C)[C@H](N)C(=O)N1CCCC1=C(O)O 69487221 BPKBPSVIQZURTE-APPZFPTMSA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro CC(C)CC[C@H](O)[C@]1(C)C[C@@H](CO)OC1=O 2356830482 JIVJWIFUIZOUBV-NHCYSSNCSA-N 230.304 1.098 0 1 BDAF CCOC(=O)[C@H](N[N])c1nc2ccccc2s1 2356856889 SEJFSONENHSKOO-SECBINFHSA-N 249.295 1.474 0 1 BDAF CN1c2ccccc2CN2CC[C@H](O)[C@@H]21 2356861363 UICBNFZMOBMRJB-NWDGAFQWSA-N 204.273 1.029 0 1 BDAF N[C@@H](c1nc2ccc(CO)cc2[nH]1)C1CC1 587255473 HIRCIAVBZNREIZ-LLVKDONJSA-N 217.272 1.465 0 1 BDAF Cc1cc2[nH]c(COCCN)nc2c(C)n1 587246362 QBNZEDKJLYVNGF-UHFFFAOYSA-N 220.276 1.050 0 1 BDAF COc1cc2c3c(c1)O[C@@](C)(CN=O)[C@@H](C2)C3=O 587429712 QUUIIFDHLSOKPT-ZANVPECISA-N 247.250 1.968 0 1 BDAF Oc1cccc2nc(C[C@H]3COCCO3)[nH]c12 586910995 UYGOTCNBJBUVEO-QMMMGPOBSA-N 234.255 1.226 0 1 BDAF C=C1C=C(C)N2C(=N1)NN=C2[C@H](N)CC(C)C 958003428 VDTISUUPQWDVRI-SNVBAGLBSA-N 233.319 1.366 0 1 BDAF CCCN1CN(CC(=O)O)CSC1=S 39042058 LEGCJJRGTFMYDG-UHFFFAOYSA-N 234.346 1.032 0 1 BDAF Oc1cc(NCCc2cccc(F)c2)nc(O)n1 1857572942 CHLMZAMGVRMHNF-UHFFFAOYSA-N 249.245 1.682 0 1 BDAF CCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O 14764778 IZVWNTVILPFEDY-UHFFFAOYSA-N 238.283 1.355 0 1 BDAF endogenous,in-man Cc1cc(C)c([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1C 17254482 CXXDMKLMHJBPBQ-MGPQQGTHSA-N 236.311 1.795 0 1 BDAF O=C[C@@H](C(=O)c1ccccc1)c1ncc[nH]1 205956428 YFJQIIFMIYQLOC-JTQLQIEISA-N 214.224 1.575 0 1 BDAF CC(=O)Nc1ccc(OCCn2ccnc2)cc1 29218594 SXSVGNBGNLQMKY-UHFFFAOYSA-N 245.282 1.921 0 1 BDAF CCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 3653613 QDFVIAQLFRVLQD-UHFFFAOYSA-N 231.255 1.369 0 1 BDAF O=[S@]1c2ccccc2SN1CCO 6583371 YRQKOJDALAOANK-CYBMUJFWSA-N 215.299 1.024 0 1 BDAF Cc1nn(C)c2c1N=C[C@@H]1CCCN1C2=O 26503917 IUCGLLBESSPTTP-QMMMGPOBSA-N 218.260 1.049 0 1 BDAF Cc1ccccc1C(=O)c1c(C)nn(C)c1N 29211451 HIGFAMOMIXTOJK-UHFFFAOYSA-N 229.283 1.850 0 1 BDAF N[C@H](CCCCNO)C(=O)Oc1ccccc1 2356611796 KOJGURIQQPVGIT-LLVKDONJSA-N 238.287 1.068 0 1 BDAF COc1csc(-c2ccccc2N)nc1=O 2356742634 NXOGKVZRJVBGOR-UHFFFAOYSA-N 234.280 1.761 0 1 BDAF CC[C@](C)(O)CCCCC[C@]1(O)C=CC(=O)O1 2356829548 IZLDOOASAKSGBW-QWHCGFSZSA-N 242.315 1.900 0 1 BDAF Cn1c(=O)[nH]c2ncc(-c3cccnc3)cc21 73351182 PFXYCZARKMDKAF-UHFFFAOYSA-N 226.239 1.324 0 1 BDAF CNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1 299869904 VQBXEWOXSPQXCB-UHFFFAOYSA-N 230.271 1.852 0 1 BDAF Cn1cc2nc(Cc3ccccc3)nc(N)c2n1 653850199 UIDGAZIJYSXTBW-UHFFFAOYSA-N 239.282 1.536 0 1 BDAF Cc1nccc2[nH]c(Cc3cccnc3N)nc12 587253160 BHJPKQMGWUAHKY-UHFFFAOYSA-N 239.282 1.834 0 1 BDAF CCS[C@@H]1CN(c2ccccc2)NC1=O 11661 BTZDVGBLKNIPKM-SNVBAGLBSA-N 222.313 1.660 0 1 BDAF CC(C)=CC[C@@H]1C[C@H](CO)[C@@H](CO)C1=O 2356416375 RIQBPOOLFXBSPM-GMTAPVOTSA-N 212.289 1.149 0 1 BDAF Nc1ncnc2c1ncn2-c1ccccc1F 26170979 XPNOBADVIKDXTM-UHFFFAOYSA-N 229.218 1.537 0 1 BDAF CC[C@H](O)C=C1OC(=O)C2=C1CCC=C2 2356550564 XKAWDGBGOZLBRY-QMMMGPOBSA-N 206.241 1.845 0 1 BDAF Cc1cc2c(cc1C)O[C@H](C1=NCCN1)CO2 27987307 YKHJZGAEERDHSH-LBPRGKRZSA-N 232.283 1.445 0 1 BDAF CO[C@]12Cc3ncccc3C[C@@]1(OC)C=CO2 2356602554 DOMJKIVDRZSIJN-STQMWFEESA-N 233.267 1.452 0 1 BDAF c1ccc(N2CCC(N3CCOCC3)=N2)cc1 1446472 XHXOSSMHRFDUBH-UHFFFAOYSA-N 231.299 1.542 0 1 BDAF biogenic O=C(O)/C(=C/c1ccccc1)CP(=O)(O)O 214276396 VWSYHAONIODAGP-RMKNXTFCSA-N 242.167 1.332 0 1 BDAF COc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2 73163174 QYXYFSOIXBSHGY-FZMZJTMJSA-N 249.310 1.929 0 1 BDAF Cc1cc(=O)c2ccccc2n1C[C@H]1CCNC1 95361385 RWGRNFYYXGDNSF-LBPRGKRZSA-N 242.322 1.919 0 1 BDAF COc1cc2c(c(O)c1OC)CO[C@H](C)C2 1772615516 HPQCCEMROSJHPU-SSDOTTSWSA-N 224.256 1.871 0 1 BDAF NC(=O)NC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2 17214429 SBUGVGNGQYOBAX-JZVMUCMXSA-N 212.268 1.716 0 1 BDAF C[C@H]1C=CCc2nc(O)c3c(c21)OC[C@H](O)C3 2356431250 JEJQLQJGIJMVJI-JGVFFNPUSA-N 233.267 1.299 0 1 BDAF Cc1cccc2c1OC[C@@H](C1=NCCN1)O2 27978750 RSXPODBEERADAT-JTQLQIEISA-N 218.256 1.137 0 1 BDAF C[S@](=O)c1ccc2c(c1)[C@H](O)[C@@H](N)CCC2 26646982 JIIVCKBNDQHQTL-MQIPJXDCSA-N 239.340 1.121 0 1 BDAF Nc1c2c(nc3c(O)cccc13)CCC[C@@H]2O 27897517 XCKIEOAYFJMUCJ-VIFPVBQESA-N 230.267 1.892 0 1 BDAF NCCCNc1ncnc2[nH]c3cnccc3c12 59127403 WBTUCIYELAQGEB-UHFFFAOYSA-N 242.286 1.267 0 1 BDAF O=C(O)c1cc2sccc2c(NCCO)n1 66100183 KYRFJGKBYKWDHE-UHFFFAOYSA-N 238.268 1.399 0 1 BDAF C=CC=C(C)CC[C@H](O)C[C@H](O)CC(=O)OC 2356703088 LMFWMDRALYGQES-RYUDHWBXSA-N 242.315 1.574 0 1 BDAF CC(=O)O[C@@H]1C(=O)c2c(O)coc2C[C@@H]1C 2356781217 ASYWVBBBOMJYAC-DYEAUMGKSA-N 224.212 1.292 0 1 BDAF Cc1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1C 39202090 YACKMRGLCLZTMN-UHFFFAOYSA-N 246.270 1.119 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)C1(CCCC1)C3 587562362 YEDLKYHRQNINTR-UHFFFAOYSA-N 243.266 1.804 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2c(Cl)ccnc2[nH]1 587247121 WFKZIFMJENGSDV-FSPLSTOPSA-N 222.679 1.816 0 1 BDAF CCCc1c(O)ccc2c1OC1(CNC1)CC2=O 587478780 BPSLKSGNEGUICB-UHFFFAOYSA-N 247.294 1.652 0 1 BDAF COc1nccc2nc([C@@H](N)C(C)C)[nH]c12 587258404 AGODDPMNRKENDM-QMMMGPOBSA-N 220.276 1.622 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cnc(Cl)[nH]c-2n1 587121999 BBMJRCQGGVVDKW-NQXXGFSBSA-N 229.646 1.316 0 1 BDAF Cc1cc(O)c(C(=O)Nc2ccccc2)c(=O)o1 199692849 REUANQLVVALCCT-UHFFFAOYSA-N 245.234 1.906 0 1 BDAF COc1c(O)cc(C)c2c1C(=O)O[C@H](C)C2 2356805854 ZYKPMWDBGAQKIC-SSDOTTSWSA-N 222.240 1.811 0 1 BDAF c1cc2c(cc1CN1CCCC13COC3)OCO2 49048790 VVBICYSJNLLZPU-UHFFFAOYSA-N 247.294 1.780 0 1 BDAF CN(C)C(=O)n1oc(C2CCCC2)cc1=O 299864581 MNPDGSQSSHCGLK-UHFFFAOYSA-N 224.260 1.629 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(F)cc2[nH]1 587235551 OGCCZSMNKUAOTH-YUMQZZPRSA-N 233.246 1.552 0 1 BDAF COCC(=O)Cc1nc2cccc(OC)c2[nH]1 587562924 JJSBEXYJYSAXOK-UHFFFAOYSA-N 234.255 1.330 0 1 BDAF COc1ccc(C2=C[C@H](CN)ON2)cc1C 958575147 XOHSURKFIRINDP-SNVBAGLBSA-N 220.272 1.207 0 1 BDAF O=P(O)(O)[C@H](CO)CCCc1ccccc1 1772586094 GQXRDSAUDJUCRB-NSHDSACASA-N 244.227 1.548 0 1 BDAF C[C@@H](CCOS(N)(=O)=O)c1ccccc1 12472771 PRTPCHBPEDOZDF-VIFPVBQESA-N 229.301 1.400 0 3 BDAF Nc1nc2c(c(=O)[nH]1)-c1cccc(F)c1CC2 13832431 WDRYQUPBVPHOOT-UHFFFAOYSA-N 231.230 1.257 0 1 BDAF Cc1[nH]n(-c2nc3c(C)cccc3[nH]2)c(=O)c1C 169325785 IVFAYOYPXCSPBI-UHFFFAOYSA-N 242.282 1.967 0 1 BDAF O=C1c2ccccc2-n2c1nc1ccncc1c2=O 6582810 IYBGGDUSDNEXCZ-UHFFFAOYSA-N 249.229 1.325 0 1 BDAF COc1ccc(CNC2=NCCO2)c(OC)c1 103194679 HPGGYLKZQNPOIJ-UHFFFAOYSA-N 236.271 1.180 0 1 BDAF CC(C)CC(=O)C1=N/C(=C(/O)S)C(=O)O1 103530168 FLVNOAQHCBMATF-TWGQIWQCSA-N 229.257 1.214 0 1 BDAF in-vitro CC1(C)C[C@@H](N2C(=O)CCC2=O)C(C)(C)N1[O] 103555303 KSTKRURVHHUAJU-MRVPVSSYSA-N 239.295 1.112 0 1 BDAF in-vitro CCC[C@H](O)[C@H](O)C=CC[C@@H]1OC(=O)C[C@@H]1C 2356694001 SUNFUEXEDPIITD-YFKTTZPYSA-N 242.315 1.406 0 1 BDAF Nc1cccc(-c2ccc(C3=NCCN3)o2)c1 35033788 DQKBFLVIAUBCNC-UHFFFAOYSA-N 227.267 1.879 0 1 BDAF O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@H](O)c1ccccc1)O2 95911778 MSCFRJKAIKPXQQ-WFFHOREQSA-N 234.251 1.193 0 1 BDAF biogenic,in-vitro Cc1cc2c(O)nc(O)nc2nc1-c1cn[nH]c1 587553193 AGDGCWQFBYUGPE-UHFFFAOYSA-N 243.226 1.135 0 1 BDAF Cc1c(CO)c2ccccc2n1CCC(N)=O 147604316 LBABMSFTOCLEHV-UHFFFAOYSA-N 232.283 1.317 0 1 BDAF C[C@H](F)[C@H](N)c1nc2ccc(Cl)nc2[nH]1 587125965 UPDYYMPXVRWTRW-FFWSUHOLSA-N 228.658 1.969 0 1 BDAF CC(C)(C)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18100434 JYHCINVLUQHXKL-JXUBOQSCSA-N 219.284 1.592 0 1 BDAF C[C@H]1C[C@@H](O)CCCCC(=O)CCC(=O)O1 14490873 SJESPTPLVNJOCS-ONGXEEELSA-N 228.288 1.592 0 1 BDAF BrC1=NO[C@H]2[C@@H]3CC[C@@H](C[C@@H]12)N3 169301849 JVMOFQGPXYZTAZ-BNHYGAARSA-N 231.093 1.234 0 1 BDAF CCC[C@@H](O)CC=C[C@@H](O)CCCC(=O)O 2356392561 GQSGRFRXNNYHRR-GHMZBOCLSA-N 230.304 1.710 0 1 BDAF C[C@H]1C[C@@H](C)C[C@](CN)(Cc2noc(=O)[nH]2)C1 101566835 WRPNTEPBYMOTLJ-BZBKMWRSSA-N 239.319 1.307 0 1 BDAF c1ccc(C2=N[C@]3(CN2)CN2CCC3CC2)cc1 73141633 PFFDUVATZBBEFV-OAHLLOKOSA-N 241.338 1.501 0 1 BDAF O=C(O)C[C@H]1C=C(c2ccccc2)NO1 219412491 JDSQRPZZFBYAKR-SECBINFHSA-N 205.213 1.406 0 1 BDAF CNC1CN(C(=O)c2cc3cccc(C)c3[nH]2)C1 84670737 UZLDYSIIUTYYLK-UHFFFAOYSA-N 243.310 1.520 0 1 BDAF Cc1ccnc2[nH]c(CC3OCCO3)nc12 586909263 WJAGWWBGNJKTGL-UHFFFAOYSA-N 219.244 1.182 0 1 BDAF O=C(O)CCC(=O)N1CC=C(c2ccccc2)N1 957698180 ANYCCLURZLIMLV-UHFFFAOYSA-N 246.266 1.239 0 1 BDAF CN1C=CN(CCCCCC(=O)O)/C1=C/N=O 1772574011 WVYSROFXHYLQLQ-MDZDMXLPSA-N 239.275 1.915 0 1 BDAF O=c1cc(/C=C/c2ccc(O)cc2)[nH]cc1O 1772653927 JMPCWBIJGSRBNN-DAFODLJHSA-N 229.235 1.957 0 1 BDAF Cc1cccc2c(=O)cc(N3CCOCC3)oc12 13608049 OHUSJSSDFKPFTJ-UHFFFAOYSA-N 245.278 1.938 0 1 BDAF in-vivo Cn1cc[n+](COCC(C)(C)C)c1CN=O 169712980 JGZHSXVPMUXYQG-UHFFFAOYSA-N 226.300 1.599 0 1 BDAF C/C(=C1/NC(=S)NC1=O)c1ccc(F)cc1 102950905 XIBHHSKRZRVSRC-TWGQIWQCSA-N 236.271 1.561 0 1 BDAF C/C=C(\NC(=O)c1ccc(OC)cc1)C(=O)O 26026719 MJSYPMAOSBOXOG-KMKOMSMNSA-N 235.239 1.413 0 1 BDAF CCCNC(=O)Cn1cc2c(n1)CCCCC2 20415927 PXMKQNWAMXPBHT-UHFFFAOYSA-N 235.331 1.678 0 1 BDAF C[C@@H](O)[C@@H](C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 2356482703 RHZRWWKCKCUCEC-JPIWQCGSSA-N 241.331 1.172 0 1 BDAF Cc1cc(C(=O)CCC=CCO)c(O)cc1O 2356483051 WIVWGHWOKIKGKG-UHFFFAOYSA-N 236.267 1.918 0 1 BDAF CC(C)(O)[C@@H]1CC[C@]2(C)CCC[C@H](O)[C@@H]2[C@H]1O 2356585904 FTIVKFWFAQMVTF-MOWSAHLDSA-N 242.359 1.696 0 1 BDAF C[C@@H]1C(=O)O[C@@H]2C=CCC[C@H](O)CC[C@@H](O)[C@H]12 2356588965 NRJBCHONNAYGLK-HGCLJGPKSA-N 240.299 1.016 0 1 BDAF CN1c2ccccc2CN2CC[C@H](O)[C@H]21 2356861364 UICBNFZMOBMRJB-RYUDHWBXSA-N 204.273 1.029 0 1 BDAF CC(C)Cn1cncc1CN[C@@H]1CCCNC1 67447354 YCKHGMDQXHGUCL-GFCCVEGCSA-N 236.363 1.381 0 1 BDAF C[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1 35923939 JCMJPNFASWCMBZ-CDCRFNPESA-N 236.311 1.903 0 1 BDAF COc1cc(O)cc2c1[C@H](C)N[C@H](C(=O)O)C2 238776267 LXQHGFYWCMBZNJ-RCOVLWMOSA-N 237.255 1.061 0 1 BDAF Cc1nc(N)c2nn(-c3ccccc3)cc2n1 95582590 VCJVBLBICBKOAH-UHFFFAOYSA-N 225.255 1.706 0 1 BDAF NCCOCc1nc2cc(Cl)cnc2[nH]1 587244698 IPAWEWQGQWCNBB-UHFFFAOYSA-N 226.667 1.087 0 1 BDAF CCOCCOCc1nc2ccnc(O)c2[nH]1 587778091 HDQLMGYBEQVUDC-UHFFFAOYSA-N 237.259 1.217 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@@H]1C=CC=N[C@@H]1C2=O 1857548174 CLOOGDWFLGLSCM-SCZZXKLOSA-N 226.235 1.394 0 1 BDAF COc1c(O)cc(C)c2c(OC)cc(=O)oc12 14814590 ZSTVBYDGILIBAM-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF biogenic,in-vitro COC(=O)CCc1ccc(CCC(=O)OC)o1 15219969 WDLJGGRLBGZZPQ-UHFFFAOYSA-N 240.255 1.491 0 1 BDAF Cn1cc(-c2cc(F)c(O)c(C=O)c2)cn1 169699619 XAOXIRUBTMMLDX-UHFFFAOYSA-N 220.203 1.744 0 1 BDAF CCCOc1ccc(C(=O)[PH](O)(O)O)cc1 169717352 SDKIWMXSMNVBDR-UHFFFAOYSA-N 246.199 1.087 0 1 BDAF CC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@@]1(C)C2(C)C 1721637 LJJDMLPORNJBCT-HLUHBDAQSA-N 210.273 1.943 0 1 BDAF C[C@@H](CC(=O)O)C[C@@]1(O)C[C@@H]2CC[C@@H]1CN2C 100782467 YWVYEZNFPRWGMM-SRRSOLGSSA-N 241.331 1.333 0 1 BDAF endogenous,in-man C=C=Cn1nc(C)c2c(C)nc(CCC)n2c1=O 29462182 ZQULDERBESLHMS-UHFFFAOYSA-N 244.298 1.716 0 1 BDAF CCC(=O)[C@H](C)[C@H](O)C=C[C@H](C)CC(=O)O 2356811893 BQXZMOWTHZZDNJ-ATZCPNFKSA-N 228.288 1.630 0 1 BDAF CC1=C[C@@H]2C(=C(C(=O)O)N3CCCCN23)C(O)=C1 2356834683 KDUBTUIBQBYLMB-SECBINFHSA-N 248.282 1.422 0 1 BDAF C[C@]12CC[C@H]([C@H](CCO)C1)[C@](C)(CCO)O2 85543376 OCVMQZTUMWZHLP-NDBYEHHHSA-N 228.332 1.715 0 1 BDAF biogenic,in-vitro NC12C[C@@H]3CC1(O)C[C@@H](C2)c1ccccc13 196642983 XJENRNDOURGJJT-UZXYAUHMSA-N 215.296 1.884 0 1 BDAF COc1cc(O)c(C(=O)C[C@@H](C)O)c(OC)c1 144415446 MWSFJTCZFKZJIL-SSDOTTSWSA-N 240.255 1.363 0 1 BDAF O=C1OCCc2c1cccc2C1OCCO1 299856207 IRTUSGQIRLRMRP-UHFFFAOYSA-N 220.224 1.445 0 1 BDAF NCC(=O)Nc1ccc2ccc3cc[nH]c3c2n1 653894854 WPHIBPDVICOAMM-UHFFFAOYSA-N 240.266 1.613 0 1 BDAF N=c1nc(O)c2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2[nH]1 587967956 VFJGQEJHYNCTPG-RRKCRQDMSA-N 243.270 1.151 0 1 BDAF OCc1ccc(-c2nc3c(O)nccc3[nH]2)cc1 586895444 HNKXMQRGEANPEM-UHFFFAOYSA-N 241.250 1.823 0 1 BDAF C[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccc(O)cc21 14724327 WYQWRMWMBQUYSD-KBUNVGBDSA-N 246.266 1.533 0 1 BDAF CSC(=S)SCS(C)(=O)=O 14823817 RCHOTWTVBVIVPW-UHFFFAOYSA-N 216.374 1.370 0 1 BDAF CCCn1nnc2c(=O)oc3ccccc3c21 350924 FHXOCKHFGWBLNS-UHFFFAOYSA-N 229.239 1.948 0 3 BDAF O=C1c2cccnc2[C@H](O)N1C1CCCCC1 4035319 DDIZACCQHDMMQN-ZDUSSCGKSA-N 232.283 1.861 0 3 BDAF CCc1nc2c(c(=O)[nH]1)Cc1ccccc1N2 25970871 RKNIWFVSGHMSHJ-UHFFFAOYSA-N 227.267 1.980 0 1 BDAF Cn1cnc2nc(-c3ccccc3)nn2c1=S 26753025 BRZBWGAHFXGJNT-UHFFFAOYSA-N 243.295 1.859 0 1 BDAF NCC[C@H]1CNC(Nc2cccc(Cl)c2)=N1 66167125 MCVPIMVBGKFTJL-JTQLQIEISA-N 238.722 1.429 0 1 BDAF CCc1nc(-n2nccn2)c2sccc2n1 29048160 UUVWJUFHLHQBGQ-UHFFFAOYSA-N 231.284 1.834 0 1 BDAF CN(C)CCC[C@H]1CC[C@@]2(O)CC=CC[C@]12O 39219915 OOOVFJPACRAZOR-IHRRRGAJSA-N 239.359 1.550 0 1 BDAF COCCN1CCc2ccccc2NCCC1=O 299852726 WTDWFFFKZSOQFL-UHFFFAOYSA-N 248.326 1.520 0 1 BDAF N=c1ccc(Cc2nc3cccc(O)c3[nH]2)c[nH]1 587254127 GQQJXCJSZOUFFO-UHFFFAOYSA-N 240.266 1.667 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)cnc2[nH]1 587235021 KPTCMDDWNBZNIG-HTQZYQBOSA-N 230.271 1.116 0 1 BDAF COc1ccc(OP(=O)(O)O)cc1 13441019 BFTYVNASNGCVSQ-UHFFFAOYSA-N 204.118 1.167 0 1 BDAF COc1cccc2c1cc1n2C(=O)CN(C)C1=O 13553906 AWWNHAJYDMLWLA-UHFFFAOYSA-N 244.250 1.376 0 1 BDAF CCS[C@@H]1CC[C@@H]2N[C@@H]1C[C@@H]2C(=O)OC 169368428 AHPPWALLNNTVTD-AXTSPUMRSA-N 229.345 1.422 0 1 BDAF Cc1ccc(C(N)=O)c[n+]1Cc1ccccc1 343389 RGZXLLDSWAGEOU-UHFFFAOYSA-O 227.287 1.430 0 1 BDAF CCCC=CC=C[C@@H]1CC[C@H](O)[C@H](O)[C@H]1CO 2356349162 UOYPTGKFAQWZSS-ZOBORPQBSA-N 240.343 1.639 0 1 BDAF CC(=O)N1C[C@@H]2Nc3ccccc3[C@@H]2C[C@H]1CO 105485451 LBSAJVDAJJQVTR-JKOKRWQUSA-N 246.310 1.177 0 1 BDAF CCc1nnc(O)n2c(CC)nc(C)c12 29462635 AFVIJEXVZAHTBI-UHFFFAOYSA-N 206.249 1.263 0 1 BDAF Nc1nc2c(c(=O)[nH]1)N=C(Cc1cccs1)C2 27745982 UGJRVXUXQJLQRP-UHFFFAOYSA-N 246.295 1.285 0 1 BDAF O=C(O)c1[nH]nc2c1C[C@H](c1ccccc1)C2 36478629 IARYZYADYJGHHA-VIFPVBQESA-N 228.251 1.990 0 1 BDAF C1=C[C@H]2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)[C@H]23 1911576315 LYVMHRWIGJOSBM-ABHRYQDASA-N 230.355 1.803 0 1 BDAF Clc1ccc(OC[C@]23C[C@H]2CCN3)cn1 1911578660 XWRUJOJNEYNMNL-LDYMZIIASA-N 224.691 1.866 0 1 BDAF CN1CCN(Cc2cccc3nc(N)oc23)CC1 299838232 MNRVOOHNGNIVLT-UHFFFAOYSA-N 246.314 1.157 0 1 BDAF Oc1nncc2nc(COC(F)(F)F)[nH]c12 587126165 WMTQKSIQZDXPPU-UHFFFAOYSA-N 234.137 1.095 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cc(Cl)ncc2[nH]1 587121990 BAELXFUGBIBSEN-NVNXEXLPSA-N 228.658 1.969 0 1 BDAF C[C@]1(C(=O)O)C=C(c2cccc(F)c2)NO1 957650954 RBCNMMNHICBZPF-LLVKDONJSA-N 223.203 1.545 0 1 BDAF O=c1cc(CCC2CCCC2)[nH][nH]c1=O 205742924 FROLIVDWLCPSEK-UHFFFAOYSA-N 208.261 1.186 0 1 BDAF CC[C@H](C[C@H](O)CC[C@@H]1OC(=O)[C@@H]1C)OC=O 2356772731 HEFSTVOGSQECQI-DBIOUOCHSA-N 244.287 1.031 0 1 BDAF Fc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1 1911578422 ZTSSUVKQGBVRTE-OYNCUSHFSA-N 208.236 1.350 0 1 BDAF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](O)CC3)c12 1911583819 CCYIACUGOTYITD-KYZUINATSA-N 247.298 1.990 0 1 BDAF O=C1NC(=O)/C(=C/C2=Cc3ccccc3OC2)N1 95597118 XPTWPDGPQQTHQS-POHAHGRESA-N 242.234 1.186 0 1 BDAF CCOC(=O)Cc1nc2cc(OC)c(C)cc2[nH]1 587777642 VPSYCIBCHIMGGB-UHFFFAOYSA-N 248.282 1.986 0 1 BDAF CCOC(=O)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587397806 BEOOPYSEWDZCKO-LLVKDONJSA-N 249.266 1.474 0 1 BDAF Nc1ncnc2[nH]c(-c3cccc(CO)c3)nc12 586895289 WAICACLGGCYUFY-UHFFFAOYSA-N 241.254 1.094 0 1 BDAF Nc1nc2ncc(-c3cccs3)nc2c(=O)[nH]1 13474431 GXBRTAOFDOPLRA-UHFFFAOYSA-N 245.267 1.024 0 1 BDAF COC(=O)c1cncc2c1C=C[C@@]2(C)O 14691993 KNZQLALSUOHHMD-LLVKDONJSA-N 205.213 1.103 0 1 BDAF C[C@]12CC(=O)O[C@@H](Cc3ccccc31)O2 1634544 DMLTZSFJRDTOJH-NEPJUHHUSA-N 204.225 1.748 0 1 BDAF Cc1c(O)cc(O)c2c1[C@@](C)(O)[C@H](C)OC2=O 2356335303 XNVSHNAIBWZKBZ-QTTZVWFDSA-N 238.239 1.173 0 1 BDAF Nc1nc(O)c2ncnc-2n1Cc1ccccc1 100645726 LIEHGGSVBFNAFY-UHFFFAOYSA-N 241.254 1.114 0 1 BDAF C[C@@H]1CC(=O)O[C@@]2(C1)C[C@@H]1CC[C@@H]2CN1C 100772270 KUBGFNFNLFGTGA-DCQANWLSSA-N 223.316 1.812 0 1 BDAF endogenous,in-man CC[C@@H]1C(=O)N(CC)[C@H]2SC(C)=NN2C1=O 28767369 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208.257 1.741 0 1 BDAF CN1CCC[C@@H]1[C@H]1COc2ccc(O)cc2O1 73196790 OHYANMWFAIMESB-ZWNOBZJWSA-N 235.283 1.626 0 1 BDAF COc1cc(CCCOC(C)=O)ccc1O 5161327 HWPCWZNRZMBRPO-UHFFFAOYSA-N 224.256 1.897 0 1 BDAF biogenic O=C1CN(c2cccc3cnccc23)[C@H]2C[C@H]2O1 40457136 HIYXBBNLHQQTSS-QWHCGFSZSA-N 240.262 1.739 0 1 BDAF BrC1=NO[C@H]2C[C@@H]3CNC[C@@H](C3)[C@H]12 194842825 NPBPYBADQAKDGE-NGJRWZKOSA-N 245.120 1.339 0 1 BDAF O=P(O)(O)CCc1cccc(O)c1 1911585017 ZAEHVXIJRJLOLB-UHFFFAOYSA-N 202.146 1.112 0 1 BDAF CCCCNC[C@H]1COc2cccc(O)c2O1 238738734 PJFOHUMFDYNARH-JTQLQIEISA-N 237.299 1.922 0 1 BDAF COc1cc2occc(=O)c2c(OC)c1O 238751689 JONWWHKYOPCFAI-UHFFFAOYSA-N 222.196 1.516 0 1 BDAF Cc1oc2ccccc2c(=O)c1Cc1nnn[nH]1 95309666 GKLFVWOMUBCJHG-UHFFFAOYSA-N 242.238 1.205 0 1 BDAF C[C@@H]1N[C@H]2[C@H]3C[C@@H](F)CC[C@H]3N[C@@H]2S1 605746530 BYDCDNFLOBOWJU-TUUAOYNMSA-N 216.325 1.474 0 1 BDAF CC(=O)N1C[C@@](C)(C(=O)O)c2ccccc21 621478139 CSIUFTMHNJIYDD-GFCCVEGCSA-N 219.240 1.395 0 1 BDAF CC(F)(F)Nc1ccc(S(N)(=O)=O)cc1 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230.333 1.627 0 1 BDAF Cc1ccc(-c2c[nH]c3[nH]c(N)nc(=O)c23)cc1 222800223 ZVGJANRRWBZTJO-UHFFFAOYSA-N 240.266 1.809 0 1 BDAF in-vitro CCS[C@H]1CC[C@H]2N[C@H]1C[C@@H]2C(=O)OC 253688477 AHPPWALLNNTVTD-JXUBOQSCSA-N 229.345 1.422 0 1 BDAF N[C@H](COc1ccc(Cl)cc1)N=O 957608721 JGVBVEPUEAEXMT-QMMMGPOBSA-N 200.625 1.770 0 1 BDAF CC/C=C(\CSC(=N)N)C(=O)OC 1772576943 CLEFHFUERZFWEX-GQCTYLIASA-N 202.279 1.122 0 1 BDAF CCN(C)C(=O)Oc1ccc2c(c1)C[C@@H](N)CC2 13492239 WKBSDSIQLLUCRW-LBPRGKRZSA-N 248.326 1.953 0 1 BDAF CCCC[C@@H](O)[C@@H](O)c1ccccc1O 2356344250 CLHHKYFJSMLSRF-NEPJUHHUSA-N 210.273 1.977 0 1 BDAF CC1(C)[C@H]2C[C@H]1CC[C@H]2COS(N)(=O)=O 101349154 PJLYRKWWIUPULR-YIZRAAEISA-N 233.333 1.279 0 1 BDAF CC(C)CN[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O 2356295306 ZCRLYGGQCYNLKZ-BYNSBNAKSA-N 249.354 1.510 0 1 BDAF CC=Cc1oc(=O)c(COC)c(OC)c1C=O 2356503529 KXNLYNMPDUFUFH-UHFFFAOYSA-N 238.239 1.640 0 1 BDAF C[C@H](O)CCCC=CC[C@H](O)C=CC(=O)O 2356810887 BCHYPJVQABVEIK-QWRGUYRKSA-N 228.288 1.486 0 1 BDAF CCn1c(NC2CCCC2)nc2c(N)ncnc21 40972913 JHZSJUAUTAZKQJ-UHFFFAOYSA-N 246.318 1.783 0 1 BDAF COC(=O)CCCCn1sc(Cl)cc1=O 40828060 VQNCFSGNWCSLCN-UHFFFAOYSA-N 249.719 1.907 0 1 BDAF O=C1[C@H](c2ccccc2)N2CCCCN1C2=O 45393836 QNULDXGNJUBSID-NSHDSACASA-N 230.267 1.786 0 1 BDAF C[C@H]1CCC[C@@]2(CC[C@@H](O)[C@H](C)O2)O1 146586375 FHLZKMYUVAGRFB-UKKRHICBSA-N 200.278 1.832 0 1 BDAF c1ccc(-c2cnoc2)c(NCC2=NCCN2)c1 13438365 CDXFPRMENPXJMR-UHFFFAOYSA-N 242.282 1.755 0 1 BDAF C[C@H]1OC(=O)c2c(O)cc(O)c(Cl)c2[C@H]1O 13459768 ADCGGGYNNDZRRJ-OLLQQOEVSA-N 244.630 1.344 0 1 BDAF CN1C=N[C@]2(CCc3ccccc3C2)C1 13743771 NPOOTUJUMPZTKY-ZDUSSCGKSA-N 200.285 1.888 0 1 BDAF O=C(O)[C@@H]1CC=C[C@H]2CCN(C3CC3)C(=O)[C@@H]21 13829823 GDANCNZVAKZHEI-GDPRMGEGSA-N 235.283 1.274 0 1 BDAF COC(=O)c1ccc([C@H](O)c2ccccc2)cn1 14828714 OYECEMYHIYCSDK-CYBMUJFWSA-N 243.262 1.950 0 1 BDAF CCC[C@H]1OC(=O)CCC/C=C/[C@H](O)[C@@H]1O 15274364 IZFXFVSOQMEZKB-MNFMDYEBSA-N 228.288 1.160 0 1 BDAF biogenic CC(C)c1ccc(C(=O)[PH](O)(O)O)cc1 169717351 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2356793236 HBWIAOXGERUDHM-UHFFFAOYSA-N 238.239 1.533 0 1 BDAF CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O 26507642 IWLSHAKMCNMBMN-VHSXEESVSA-N 211.261 1.139 0 1 BDAF CCCCN(CCO)CCC(=O)c1ccco1 45356933 UGQDIZWFKMXFBW-UHFFFAOYSA-N 239.315 1.947 0 1 BDAF O=C(c1ccccc1)c1cccn1-c1nnn[nH]1 45368388 HPULAOSZPZMNPD-UHFFFAOYSA-N 239.238 1.221 0 1 BDAF O=C(O)C/C=C1/Nc2ccccc2OC1=O 137822705 VJMHIDPMRWYXOS-VMPITWQZSA-N 219.196 1.376 0 1 BDAF O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1 653719917 OBZQJZPXHZQQHT-UHFFFAOYSA-N 227.219 1.759 0 1 BDAF Cc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586925719 IGVXLWJCLZDNLI-AATRIKPKSA-N 236.296 1.887 0 1 BDAF N=c1cc2nc(-c3c(N)cccc3O)[nH]c2c[nH]1 587251035 WTRHQXRJXUJUGJ-UHFFFAOYSA-N 241.254 1.325 0 1 BDAF CCOC(=O)Cc1nc2cc(Cl)ncc2[nH]1 587777613 USWNHTMGJDMHQV-UHFFFAOYSA-N 239.662 1.717 0 1 BDAF COC(=O)c1cc2nc([C@@H](N)C(C)C)[nH]c2cn1 587258422 BKSFZDWJPSMRCJ-JTQLQIEISA-N 248.286 1.400 0 1 BDAF Oc1nc(-c2nc3cnncc3[nH]2)cs1 587018069 SCWOGMOZKLGIOP-UHFFFAOYSA-N 219.229 1.182 0 1 BDAF c1n[nH]c2cc3[nH]c([C@H]4CCOC4)nc3cc12 586913138 NBQRJDRBTRGJEW-ZETCQYMHSA-N 228.255 1.943 0 1 BDAF CSCC[C@H](O)c1oc(C)cc(=O)c1O 1857775062 UJYKAZDBZCBPNT-ZETCQYMHSA-N 230.285 1.440 0 1 BDAF O=C1CC[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1 14417592 LKCVKUFQGOCQGT-WKSBVSIWSA-N 234.251 1.193 0 1 BDAF CC1(C)[C@@H]2CC[C@H](COS(N)(=O)=O)[C@H]1C2 169373303 PJLYRKWWIUPULR-IWSPIJDZSA-N 233.333 1.279 0 1 BDAF O=c1[nH]ccc2cc(O[C@@H]3CCNC3)ccc12 60325730 MJHLFDZNTKULCZ-LLVKDONJSA-N 230.267 1.269 0 1 BDAF C[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)[C@@H](C)O 2356482705 RHZRWWKCKCUCEC-ZLZKJVMXSA-N 241.331 1.172 0 1 BDAF C[C@H](O)CC[C@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C 2356715208 FZJOFYUIHXFDLC-KQXIARHKSA-N 230.348 1.696 0 1 BDAF C1CC1c1nsc([C@H]2CN3CC[C@H]2C3)n1 95554547 MWHKGPNUYCNZOX-IUCAKERBSA-N 221.329 1.835 0 1 BDAF C[C@H](O)CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2 238746574 YLXMIDJRRREVMX-WKSBVSIWSA-N 226.316 1.922 0 1 BDAF COC(=O)N[C@@H]1C[C@H]2C=C[C@H]1[C@@H]1C=C[C@H]12 263591171 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1.758 0 1 BDAF CN(C)CCS(=O)(=O)Cc1cccc(F)c1 103249102 RCJAJZRETAIHED-UHFFFAOYSA-N 245.319 1.302 0 1 BDAF O=C1C[C@H](c2ccccc2F)n2ccnc2N1 101723836 GFAOPNLNHQDIDL-SNVBAGLBSA-N 231.230 1.954 0 1 BDAF COc1ccc(O)c2nc(C)c(C)nc12 263621281 YKNPPZPHWDKZHL-UHFFFAOYSA-N 204.229 1.961 0 1 BDAF in-vitro CCCC/C=C(\O)CC(=O)NCC(=O)O 1561528172 HCNCRMMRCCEBGA-YVMONPNESA-N 215.249 1.209 0 1 BDAF Nc1nc(N)c(N)c(OCC2CCCCC2)n1 13487074 IMNSQZHRHASLAR-UHFFFAOYSA-N 237.307 1.182 0 1 BDAF in-vivo CC1(C)[C@H]2CC[C@@]3(C2)CS(=O)(=O)N2O[C@@]213 17218662 FFWFDGNDTZYXOE-KAHWVJTKSA-N 229.301 1.100 0 1 BDAF COc1ccc2c(c1)C[C@H](CCNC(C)=O)CO2 13781815 VWOMZFOWULYKNW-NSHDSACASA-N 249.310 1.773 0 1 BDAF COC(=CC(=O)O)[C@@H]1CO[C@@](C)(OC)[C@H]1C 2356323462 LGJVYTQKCOXZFU-VAOFZXAKSA-N 230.260 1.246 0 1 BDAF O=C(O)c1c(F)c(F)c2[nH]nc(O)c2c1F 102830959 GCKILDDLNXEXBO-UHFFFAOYSA-N 232.117 1.384 0 1 BDAF C[C@@H](O)CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O 59724767 ZJPORBFEYXKGKA-OPRDCNLKSA-N 228.288 1.608 0 1 BDAF in-vitro NC(=O)[C@]1(c2ccccc2)CCCCCNC1=O 26974614 MDWADVJIXWKSDT-CQSZACIVSA-N 246.310 1.100 0 1 BDAF COc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1 1911572800 RKMOIOORHCEDOW-ATZCPNFKSA-N 220.272 1.219 0 1 BDAF NC(=O)c1sc2cncc(Cl)c2c1N 140595943 KPSOKVDSRPVYER-UHFFFAOYSA-N 227.676 1.631 0 1 BDAF C[C@H]1CCc2nc3nc(O)nc(O)c3cc21 587562174 QSRHTNAGRCSMMX-YFKPBYRVSA-N 217.228 1.486 0 1 BDAF COc1cc2c(c(O)c1C)[C@H](O)O[C@@H](C)C2 13334197 JAMOAVUTINVWFP-PWCHPLFNSA-N 224.256 1.661 0 1 BDAF CC(C)=CC[C@@H]1C[C@@H](CO)[C@@H](CO)C1=O 2356416377 RIQBPOOLFXBSPM-OUAUKWLOSA-N 212.289 1.149 0 1 BDAF CCOC(=O)c1cc(Cl)[n+](C)c(Cl)c1 29408352 GGDZCNSNTXMBQU-UHFFFAOYSA-N 235.090 1.995 0 1 BDAF CC[C@@H]1O[C@](O)(CC)[C@H](C)[C@H](O)[C@H]1C 2356489953 QDJKQVLUTJJLAC-OGBGREFGSA-N 202.294 1.527 0 1 BDAF CCCCc1n[nH]c(-c2nnn[nH]2)c1F 28824294 YFEIFJKYDFKYSN-UHFFFAOYSA-N 210.216 1.072 0 1 BDAF COc1ccc([C@H]2CNC(=O)CS2)cc1 45358273 KTKPTOSTWLGTNI-SNVBAGLBSA-N 223.297 1.599 0 1 BDAF in-vivo C[C@@H](CCOC(=O)N1CC(F)(F)C1)N(C)C 40421526 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238782396 KZMWIKBWSRVQNN-LBPRGKRZSA-N 242.271 1.566 0 1 BDAF c1csc(-c2ccnc3nnnn23)c1 653825442 ZHULYTZTHZIVDH-UHFFFAOYSA-N 203.230 1.248 0 1 BDAF CC[C@H](O)c1nc2ccc(C(=O)OC)cc2[nH]1 586900807 NDHUPRLNLMHAGW-JTQLQIEISA-N 234.255 1.793 0 1 BDAF N[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)C1CC1 587255959 WHIIZZAQELDLNR-LLVKDONJSA-N 231.255 1.701 0 1 BDAF O=c1cc(NNc2ccccc2)[nH]c(=S)[nH]1 17259644 MVVORFAGIYLNMA-UHFFFAOYSA-N 234.284 1.871 0 1 BDAF Cn1c(CC(=O)c2ccc(F)cc2)nccc1=O 480306 AZEWQBZAIIMGJD-UHFFFAOYSA-N 246.241 1.345 0 1 BDAF O=C1c2cccnc2[C@@H](O)N1C1CCCCC1 4035320 DDIZACCQHDMMQN-CYBMUJFWSA-N 232.283 1.861 0 3 BDAF CCOC(=O)C=Cc1nc2ccccc2[nH]c1=O 2356284118 ODMWAQXMKRXVPU-UHFFFAOYSA-N 244.250 1.499 0 1 BDAF CC(C)(O)[C@@H]1Cc2c(c3ccccc3[nH]c2=O)O1 28249201 NUFIMLGUJYLVHW-NSHDSACASA-N 245.278 1.603 0 1 BDAF C[C@H](O)[C@H](C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 2356482702 RHZRWWKCKCUCEC-HJWVFBQESA-N 241.331 1.172 0 1 BDAF C[C@H](O)[C@H](C)CCCCC[C@@]1(O)C=CC(=O)O1 2356804609 ZHLHWTQFJYXWBZ-MDZLAQPJSA-N 242.315 1.755 0 1 BDAF OCc1cccc(-c2cccc(CO)c2O)c1O 35270194 IOXDCDUHWROTBY-UHFFFAOYSA-N 246.262 1.749 0 1 BDAF CCC[C@@H](C)c1cc(=O)n(C(=O)N(C)C)o1 299854893 AOFZRQACRINOTF-MRVPVSSYSA-N 226.276 1.875 0 1 BDAF O=[S@@](Cc1nc2cncnc2[nH]1)CC1CC1 586961029 ZPXHFWKDSADFOU-MRXNPFEDSA-N 236.300 1.012 0 1 BDAF Oc1nc(O)c2cc(C[C@@H]3CCCO3)cnc2n1 587562688 INDCBKKUKOXMGP-QMMMGPOBSA-N 247.254 1.158 0 1 BDAF C[C@@H](Cc1nc2cccc(C(=O)O)c2[nH]1)N(C)C 587192320 TXQPHNCGEJPBSV-QMMMGPOBSA-N 247.298 1.754 0 1 BDAF C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587561218 FONGSDNVYVQSPC-RNFRBKRXSA-N 245.282 1.807 0 1 BDAF Cc1ccc(CCP(=O)(O)O)cc1 114535081 HMEWCCQEHOJVDD-UHFFFAOYSA-N 200.174 1.715 0 1 BDAF O[C@]1(c2nc3ccccc3o2)CN2CCC1CC2 13740306 PHIWWVQJDXZJTI-CQSZACIVSA-N 244.294 1.741 0 1 BDAF CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN[C@@H]1N2 13779935 JZTYZCGIRWVERO-DGCLKSJQSA-N 247.298 1.407 0 1 BDAF CC(=O)[P@@](=O)(O)OCc1ccccc1 150258026 FBOBEABBTWLGJT-UHFFFAOYSA-N 214.157 1.935 0 1 BDAF O=C1C[C@H](O)C[C@@H](/C=C/c2ccccc2)O1 29405626 LATSAVAHDMSYNE-BYAJROORSA-N 218.252 1.766 0 1 BDAF CC[C@@H](C)[C@@H](N)C(=O)NC(CC(C)C)=C(O)O 100387092 ISALBZUWTGDYEQ-PSASIEDQSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CCCCSC(=O)C1CC(=O)NC(=O)C1 26573296 SIUXVINCKLCBNM-UHFFFAOYSA-N 229.301 1.099 0 1 BDAF C[C@H]1[C@H]2CC[C@@H](C)[C@@H]3C=C[C@@]4(O)C(=O)O[C@@H]1[C@@H]4[C@@H]23 2356495107 FWQDEFVNOHRDKU-TZJGETRYSA-N 248.322 1.757 0 1 BDAF COC(=O)CN1C=CN2[C](C)C=CC2=C1C 2356856450 MOIFNOYLYQHGML-UHFFFAOYSA-N 219.264 1.601 0 1 BDAF CCOC(=O)c1noc2c1[C@H]1CC[C@@H](CC2)N1 72179350 BLCLSUGHEXNQAK-JGVFFNPUSA-N 236.271 1.591 0 1 BDAF Clc1nccnc1OC[C@@H]1C[C@H]2C[C@H]2N1 1911578517 INZHHAAKAZZHKP-BIIVOSGPSA-N 225.679 1.259 0 1 BDAF NC(=O)c1cccc2nc([C@@H]3CCOC3)[nH]c12 586910965 DQQOXHHMPJJPLR-SSDOTTSWSA-N 231.255 1.166 0 1 BDAF CCO[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587561185 MMAHHYYQZHBSRK-MRVPVSSYSA-N 247.254 1.460 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn[nH]1)O2 587395976 HQWWCHWYXOMHPZ-NSHDSACASA-N 244.254 1.402 0 1 BDAF O=C1N[C@](O)(c2ccccc2)Oc2ccccc21 13119950 VKAHRVVDOXISQS-AWEZNQCLSA-N 241.246 1.612 0 3 BDAF CC(C)c1ccc([C@@H](O)P(=O)(O)O)cc1 13441044 ODWQKXQUSHUSFM-JTQLQIEISA-N 230.200 1.979 0 1 BDAF CCCCCNC(=O)Nc1ncnc2[nH]cnc12 169343999 CXKISKOZRHWPFH-UHFFFAOYSA-N 248.290 1.665 0 1 BDAF CCOC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O 136945098 UWYFDNYUGLMAHM-NSHDSACASA-N 249.266 1.648 0 1 BDAF Cc1noc(C(=O)NC(C)C)c1Cl 6738125 VVGCPQJJIWLIDD-UHFFFAOYSA-N 202.641 1.775 0 1 BDAF Fc1ccc(F)c(CNC2=NCCO2)c1 103194683 SGVRULFPWKHIQM-UHFFFAOYSA-N 212.199 1.441 0 1 BDAF Oc1cccc2c1CCC[C@]21CCNC1 27737785 KWERPDNTVXOHFQ-CYBMUJFWSA-N 203.285 1.960 0 1 BDAF CC[C@@]1(C)N=C(N)N=C(N)N1c1ccccc1 45227090 KRGKPEHYNIPZRV-LBPRGKRZSA-N 231.303 1.262 0 1 BDAF Cc1ccc2c(=O)n3nc(C(=O)O)cc3[nH]c2c1 87721952 AIGMIHJERSQMJZ-UHFFFAOYSA-N 243.222 1.182 0 1 BDAF O=Cc1c(O)ccc2cc(C(=O)O)c(=O)oc12 221057173 AJZZSDQCOLIURJ-UHFFFAOYSA-N 234.163 1.009 0 1 BDAF CCCCCC[C@@H]([C@H](C)O)n1cnnn1 12405539 OWCNYEHLPOMJOI-UWVGGRQHSA-N 212.297 1.565 0 1 BDAF c1ccc(C2=NCC3=C(CCOC3)N2)cc1 1772610691 QWIUSPCOIFKTPW-UHFFFAOYSA-N 214.268 1.711 0 1 BDAF CN1CCC[C@H]1COc1ccc(Cl)nn1 13652948 BYLJJKHKXXAFHV-QMMMGPOBSA-N 227.695 1.603 0 1 BDAF COc1cc2cc(C)oc(=O)c2c2c1OCO2 14814616 YINZUJVHTBWVFM-UHFFFAOYSA-N 234.207 1.839 0 1 BDAF COc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H](C2)[C@H]1O 169346390 CJUYSRZZICRHKV-RRFJBIMHSA-N 247.338 1.574 0 1 BDAF COc1ccc2cc([C@](C)(O)CO)oc2c1 2356410066 AIOYRQGGEZEEPI-GFCCVEGCSA-N 222.240 1.641 0 1 BDAF Cc1nc2[nH]c3ccccc3c2c(N)c1C(N)=O 29568456 VUPUXXZDZQFYJS-UHFFFAOYSA-N 240.266 1.706 0 1 BDAF COc1ccc2c(c1)n(O)c1c([n+]2=O)CCC1 103939571 MYDWKQNUOCZNSG-UHFFFAOYSA-N 233.247 1.290 0 3 BDAF Cn1ccnc1[S@@](=O)c1ccc(N)cc1 27888005 RTMUYZWLEHBIAO-OAHLLOKOSA-N 221.285 1.169 0 1 BDAF C[C@@H]1C[C@@H]2CC(C)(C)[C@@H](O)[C@H]2C2=C1COC2=O 2356720591 DGJHSSXQNSMZQN-HVSQXUEJSA-N 236.311 1.903 0 1 BDAF O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)C2=CCCCN12 238734582 UAAWNTMXVSONPU-OUCADQQQSA-N 246.354 1.997 0 1 BDAF CC(C)C[C@H](O)c1nc2c(N)ncnc2[nH]1 586902071 XDTJIFBOZOMHGJ-LURJTMIESA-N 221.264 1.015 0 1 BDAF Nc1cnc(-c2nc3c(Cl)nccc3[nH]2)nc1 587253038 YPMKFRSJFFJWAF-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF CS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2 13686994 SQNBJAXUYRWSKN-SNVBAGLBSA-N 243.303 1.074 0 1 BDAF CCC[C@H]1OC(=O)CCC/C=C\[C@H](O)[C@@H]1O 169357233 IZFXFVSOQMEZKB-RVUUCJLMSA-N 228.288 1.160 0 1 BDAF CCSC1=N/C(=C/c2ccccc2O)C(=O)N1 6411476 RLDBYMQMPJIPSX-VQHVLOKHSA-N 248.307 1.972 0 1 BDAF CSCCC(NC(=O)[C@H](N)C(C)C)=C(O)O 100388845 ZMGJEYOGXQQQKG-MRVPVSSYSA-N 248.348 1.124 0 1 BDAF endogenous,in-vitro O=C1NCCN(c2cnc3ccccc3c2)N1 27310477 IRFMNRWBQSFMPT-UHFFFAOYSA-N 228.255 1.269 0 1 BDAF O=C(O)[C@H]1CSC(Cc2ccccc2O)=N1 26015405 JWVGWZLKWVPTNE-MRVPVSSYSA-N 237.280 1.533 0 1 BDAF COc1cc(C=CCO)cc(O)c1OC 2356524374 BKOHSGMZMRELEA-UHFFFAOYSA-N 210.229 1.415 0 1 BDAF CC(C)(C)N1C[C@]23CC[C@H](C[C@@H]2C1=O)O3 36386565 WLPACXWTHIHSEK-KBVBSXBZSA-N 209.289 1.565 0 1 BDAF COc1ccc2c(c1)/C(=C/[C@@H]1C=NC=N1)C(=O)N2 72190044 KKGJVFQBVRACGR-HCNJTKSQSA-N 241.250 1.512 0 1 BDAF investigational Oc1cc(O)cc(C[C@H]2CC[C@@H](O)O2)c1 95617841 NYNURYJSLOFNTQ-MNOVXSKESA-N 210.229 1.138 0 1 BDAF in-man CC(C)C[C@H](O)c1nc2ccc(C(N)=O)cc2[nH]1 586900695 JSXPCTXRQZXPRJ-NSHDSACASA-N 247.298 1.741 0 1 BDAF COc1cncc2nc([C@H](N)[C@H](C)F)[nH]c12 587126336 WVPKYNHOEOBHSU-YLWLKBPMSA-N 224.239 1.324 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(O)cc2[nH]1 587202604 FMNJLIFZBIANAW-UHFFFAOYSA-N 217.228 1.375 0 1 BDAF CCOC(=O)C[C@H]1Oc2cccc(C)c2NC1=O 1857556777 VVGJZOMKDMQVPW-SNVBAGLBSA-N 249.266 1.648 0 1 BDAF C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)C(CCO)=CC[C@@H]12 14448746 MOXJTUNOIGNZKZ-LLHIFLOGSA-N 224.300 1.903 0 1 BDAF in-man CCNc1ccc(NC(=N)NCCO)cc1 169325196 KVZBPQNLYZLYMA-UHFFFAOYSA-N 222.292 1.047 0 1 BDAF O=C(O)COC(=O)C=Cc1ccc(O)cc1 2356305266 RMPWEBYRPJQKNT-UHFFFAOYSA-N 222.196 1.033 0 1 BDAF Clc1ccnc(N2C[C@@H]3CC[C@@H](C2)N3)n1 100971179 KPJIKLOXAIKAGU-YUMQZZPRSA-N 224.695 1.071 0 1 BDAF O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1 63298238 PPCNMZPSQZFFGM-UHFFFAOYSA-N 211.224 1.918 0 1 BDAF Cc1ccc(N)cc1O[C@@H](C)C1=NCCN1 27704931 NZGXKYYXYYBGJX-VIFPVBQESA-N 219.288 1.346 0 1 BDAF Nc1c2c(nc3ccccc13)CC[C@H](O)[C@@H]2O 27987004 OHXAQTABIOETBM-GWCFXTLKSA-N 230.267 1.158 0 1 BDAF COC(=O)C(=N)/C=C(\O)c1ccccc1 28255144 CUQGJQRTPSUNGC-OFRTZTESSA-N 205.213 1.778 0 1 BDAF C[C@@H](CC=CC[C@@H](C)C(=O)O)C(=O)O 2356491275 FEOIBFDNHITXQU-OCAPTIKFSA-N 200.234 1.764 0 1 BDAF Cc1ccc([C@@H]2C[C@@]23NC(=O)N(C)C3=O)cc1 64499276 AJGFJHDLMMUPPN-GXFFZTMASA-N 230.267 1.403 0 1 BDAF Cc1ccc2c3c1[C@@H](O)OC[C@@]3(C)[C@H](O)C2(C)C 40979557 NOSCKDVJLGMLSG-GZBFAFLISA-N 248.322 1.926 0 1 BDAF C/C=C/CO[C@@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]21 84714275 HPGHSSCSMSMUBT-GKTKVEGWSA-N 224.256 1.256 0 1 BDAF CC1(C)[C@@H]2C[C@H](SCCO)[C@](C)(O)C[C@H]21 195486170 LIJDNFQOQBNEML-MWGHHZFTSA-N 230.373 1.898 0 1 BDAF CC(=O)O[C@@H]1C[C@H]2O[C@@H](Cc3ccccc32)O1 195499951 AOBXPDROZXHCLF-UPJWGTAASA-N 234.251 1.936 0 1 BDAF C/C=C(\NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)O 253634431 SWGMLGXCHFCRAX-UGZBGTCMSA-N 237.299 1.917 0 1 BDAF CC(C)[C@H](N)c1nc2c(O)nc(S)nc2[nH]1 587259537 UTJPUOFVFOVZOS-BYPYZUCNSA-N 239.304 1.003 0 1 BDAF O=C(O)/C=C/C=C\c1nc2c(O)cccc2[nH]1 587968304 MOOQOQFDKVHKOM-BHYIOOLYSA-N 230.223 1.923 0 1 BDAF O=C1NC(=O)[C@@H](Cc2ccc3ccccc3c2)N1 5777871 CHRJCAZBQNADBP-GFCCVEGCSA-N 240.262 1.590 0 1 BDAF in-vitro O=C(O)C1=CC[C@H](CCc2ccccc2)NC1 13823729 PYAXEPOYCIHSOO-ZDUSSCGKSA-N 231.295 1.992 0 1 BDAF CCCCOC(=O)[C@@H](O)Cc1ccoc1 1642803 BFHRADDHIGTZHI-JTQLQIEISA-N 212.245 1.526 0 1 BDAF Nc1cc(-n2cccn2)nc(-c2ccco2)n1 28966060 SSPIGFDAVQVRCH-UHFFFAOYSA-N 227.227 1.505 0 1 BDAF in-vivo CC[C@@](C)(O)CCCCC[C@]1(O)C=CC(=O)O1 2356829546 IZLDOOASAKSGBW-CHWSQXEVSA-N 242.315 1.900 0 1 BDAF CN1C[C@H](c2ccccc2Cl)N=C1N 27708986 NNWAXLOJDQOFJN-SECBINFHSA-N 209.680 1.641 0 1 BDAF COc1ncc(-c2nnc3cccc(C)n23)cn1 32590539 CCERGSXASUEGSM-UHFFFAOYSA-N 241.254 1.503 0 1 BDAF CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1 71405047 SGPLDGDCOVIGGN-SNVBAGLBSA-N 249.362 1.282 0 1 BDAF O=[N+]([O-])O[C@H]1C[C@@H]2c3ccccc3[C@H]1[C@@H]2O 42923733 VSCRBMJSUFZPPS-LMLFDSFASA-N 221.212 1.209 0 1 BDAF Nc1ncc(-c2ccc3ncccc3c2)c(N)n1 45187201 CHYQZMUEPRLMDF-UHFFFAOYSA-N 237.266 1.856 0 1 BDAF C/C=C\c1nc2nc(O)nc(O)c2cc1C 587561285 NDPPZSHKRRTMCK-ARJAWSKDSA-N 217.228 1.778 0 1 BDAF O=C1Nc2nc3ccccc3n2N=C2CCC[C@H]12 5546038 JNGXXUZKGRHYRO-QMMMGPOBSA-N 240.266 1.993 0 1 BDAF CCCCC[C@@H]1CCC(=O)N1[C@@H](CC)C(N)=O 13559032 MEDHVHAEXIVHTF-MNOVXSKESA-N 240.347 1.822 0 1 BDAF NC(=O)[C@H]1CCC(=O)N1[C@@H]1C[C@@H]1c1ccccc1 169292379 WPXDOEOFMJWTQB-IJLUTSLNSA-N 244.294 1.019 0 1 BDAF in-man CC1=Nc2c(C)nn(C)c2C2=N[C@@H](C)CN12 100920804 VJTDTMBPCVRULB-LURJTMIESA-N 217.276 1.243 0 1 BDAF CCCc1nnc(O)n2c(C)nc(C)c12 29463474 ZIXXDNGCJHNUEU-UHFFFAOYSA-N 206.249 1.399 0 1 BDAF COC(=O)c1cc(=O)c2cccc3ncn1c32 26752493 OGPFLYVIYYKOEL-UHFFFAOYSA-N 228.207 1.072 0 1 BDAF CCC(=O)C(=O)NCCc1c[nH]c2ccccc12 28765809 QIINUWDUTOJEND-UHFFFAOYSA-N 244.294 1.806 0 1 BDAF O=C1C[C@@H](O)C[C@@H](C=Cc2ccccc2)O1 2356489128 LATSAVAHDMSYNE-NWDGAFQWSA-N 218.252 1.766 0 1 BDAF O=Cc1cc(C(=O)O)c(O)c([C@H]2CCCO2)c1 28650449 RZYDTNQZRNBBFZ-SNVBAGLBSA-N 236.223 1.754 0 1 BDAF CC=Cc1ccc(O)cc1C(=O)[C@@H](C)O 2356815834 CVVAZTXODQXLLW-MRVPVSSYSA-N 206.241 1.989 0 1 BDAF COC(=O)/C(C)=C/CC[C@H](C)CCO 34501906 MOBABZAVADBVLY-CMWXKVOJSA-N 200.278 1.904 0 1 BDAF CCCC/C=C1/OC(=O)C2=C1CC[C@H](O)[C@@H]2O 95911914 RPQMMYCOKKAFTQ-OJGOOLOXSA-N 238.283 1.430 0 1 BDAF biogenic,in-vitro CNc1ccc2ncc(/C=C\CCCO)n2n1 653676023 KOBKRTJRAWDZMR-HYXAFXHYSA-N 232.287 1.557 0 1 BDAF Nc1cncc(-c2nc3c(N)ccnc3[nH]2)c1 587254741 WQLZWIBMCMRPQL-UHFFFAOYSA-N 226.243 1.184 0 1 BDAF C[C@H](Cc1nc2cccc(C(=O)O)c2[nH]1)N(C)C 587192318 TXQPHNCGEJPBSV-MRVPVSSYSA-N 247.298 1.754 0 1 BDAF COP(=O)(CC/C=C(\C)CO)OC 1857762342 YYSYSJUCUZQTME-VMPITWQZSA-N 208.194 1.801 0 1 BDAF CCCCCn1nnc(C2=CCCN(C)C2)n1 13739816 KXPXMBDYMQHOPI-UHFFFAOYSA-N 235.335 1.582 0 1 BDAF O=C(NCc1ccco1)OCCCc1c[nH]cn1 13747083 KVENFQVYINKUBM-UHFFFAOYSA-N 249.270 1.862 0 1 BDAF CC(C)c1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 29544873 RBBWJPSVIWZVCJ-UHFFFAOYSA-N 245.282 1.930 0 1 BDAF COc1cc2oc(C)cc2c(CO)c(=O)c1O 2356324614 SDXKGQMJRWIUAU-UHFFFAOYSA-N 236.223 1.308 0 1 BDAF CSC1=NCCN1C(=O)c1cccs1 4119768 CLLQWBSFWQBPOF-UHFFFAOYSA-N 226.326 1.923 0 3 BDAF O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12 59353104 YQMWQSMYVPLYDI-ZOBORPQBSA-N 248.370 1.872 0 1 BDAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2CC[C@]1(C)C2(C)C 104366169 QRRSWTCVSAQEPQ-GUDRVLHUSA-N 212.289 1.735 0 1 BDAF in-man COC(=O)C1=C/C(=C2/C=Nc3ccccc32)NN1 104023337 DVOYOBVUQXDKCC-PKNBQFBNSA-N 241.250 1.278 0 3 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@@H](C)[C@@H](C)N12 100918606 OLDNXXDKTXYRCS-POYBYMJQSA-N 231.303 1.631 0 1 BDAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1ccc[nH]1)C2 101634866 USUNCFVBSYKGRI-NXEZZACHSA-N 234.299 1.797 0 1 BDAF C1=C(c2cnccn2)C[C@@H]2CNC[C@@H]1C2 101576553 ACHWGHFEAPJMKT-NXEZZACHSA-N 201.273 1.489 0 1 BDAF N=C(NN)N1Cc2cccc3cccc(c23)C1 27765337 FFYDYGFCNURELY-UHFFFAOYSA-N 226.283 1.553 0 1 BDAF CC(C)=CC[C@@H]1C[C@@H]2COC(=O)[C@H]2[C@@H]1O 2356723729 SCJICIQXRZEFQL-GWOFURMSSA-N 210.273 1.513 0 1 BDAF C[C@@H](CCN)c1nc2c(C(N)=O)cccc2[nH]1 40412188 MKNKKIXKJWXBHM-ZETCQYMHSA-N 232.287 1.114 0 1 BDAF COc1cc(C(C)=O)c(OC)cc1C[C@H](C)N 89456282 NWWLLPGDGZOZAT-QMMMGPOBSA-N 237.299 1.796 0 1 BDAF Cc1c(CO)c(CO)c2n1-c1ccccc1C2 42966968 PLJQHKWMUDHDEF-UHFFFAOYSA-N 229.279 1.675 0 1 BDAF O=C1c2cc(O)ccc2O[C@@H]2C=CC=C(O)[C@@H]12 40979956 CMHVLGRVXLMBTH-VXGBXAGGSA-N 230.219 1.964 0 1 BDAF C[C@]1(O)CSC2=N[C@@H]3CCCC[C@H]3N21 253684029 JGVFPRLRRIDQRZ-MRTMQBJTSA-N 212.318 1.425 0 1 BDAF CC(C)[C@@](C)(O)c1nc2c(Cl)ncnc2[nH]1 586889398 NDMMQTDDQUIJMC-SNVBAGLBSA-N 240.694 1.870 0 1 BDAF C[C@@H](CN(C)C(=O)OC(C)(C)C)[C@H](N)N=O 957674608 URVYTEVEHLAGDY-JGVFFNPUSA-N 231.296 1.541 0 1 BDAF Cc1ccccc1NC(=O)N1C(=O)C[C@@H]1C(=O)O 1857569331 RAFNWGJYLZVXFV-SECBINFHSA-N 248.238 1.212 0 1 BDAF COc1cccc2c1nc1cccc(O)c1[n+]2[O-] 150080471 REXYCMKIWYTGET-UHFFFAOYSA-N 242.234 1.736 0 1 BDAF S=C(NCCc1ccccc1)Nc1cc[nH]n1 13744941 FALZBFJJLJKVDL-UHFFFAOYSA-N 246.339 1.939 0 1 BDAF O=c1ccc(-c2ccc(O)cc2)c(O)c(O)c1O 13775881 USQGJFKSUIMTHO-UHFFFAOYSA-N 246.218 1.536 0 1 BDAF CN1C(=O)CC[C@H]1c1ccc2c(c1)oc(=O)n2C 1624927 ULAUXTXQVSIIEA-VIFPVBQESA-N 246.266 1.425 0 1 BDAF CN1C[C@H](F)[C@H](OCc2nc3ccccc3[nH]2)C1 2356423485 BJJPEAADAWKBLO-JOYOIKCWSA-N 249.289 1.732 0 1 BDAF NC(=O)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 29389732 UVIJBMMICWJDAD-UHFFFAOYSA-N 238.630 1.618 0 1 BDAF in-vivo CC[C@]1([C@@H](C)CC(C)C)C(=O)N=CNC1=O 29394671 XJNCWDNVJUNOAY-VIFPVBQESA-N 224.304 1.750 0 1 BDAF C/C=C\C(=O)N(CCC)[C@@H](CC)C(=O)N(C)C 31298015 CYZWCBZIBJLKCV-WDDYJBPVSA-N 240.347 1.668 0 1 BDAF COC(=O)/C=C\C(=O)Nc1c(C)cccc1C 49071149 FYOMGRJFXLZDTA-FPLPWBNLSA-N 233.267 1.971 0 1 BDAF CCCNc1nc(N2CCN(C)CC2)ncc1C 82201677 PTALBJDOVOXRDD-UHFFFAOYSA-N 249.362 1.359 0 1 BDAF COc1cc(=O)c2c(CC(C)=O)cc(O)cc2o1 238760926 BGZULOFFFNMOQX-UHFFFAOYSA-N 248.234 1.639 0 1 BDAF C=C(CC)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96086463 AUFJTEGVQXGXTG-SNVBAGLBSA-O 244.311 1.045 0 1 BDAF in-vitro O=c1[nH]ccc2c(NC3CCCC3)ncnc12 96285232 HVKBYSFMLDDMKM-UHFFFAOYSA-N 230.271 1.673 0 1 BDAF CC(C)[C@@H](c1nc2c(N)ncnc2[nH]1)N(C)C 587198733 LYZANFBIKZEKIM-QMMMGPOBSA-N 234.307 1.194 0 1 BDAF C[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587561217 FONGSDNVYVQSPC-NKWVEPMBSA-N 245.282 1.807 0 1 BDAF Cc1ccnc2nc(/C=C/C=C/C(=O)O)[nH]c12 587967874 JZWCQOHFMJLMMB-ZUVMSYQZSA-N 229.239 1.920 0 1 BDAF O[C@@H](c1nc2cnccc2[nH]1)C1CCOCC1 586917299 SDVBNFGQZCSQGG-LLVKDONJSA-N 233.271 1.418 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(F)c(C)c2[nH]1 587235680 PVGGTIKLQYWTKP-SFYZADRCSA-N 247.273 1.860 0 1 BDAF c1ccc(-c2cnco2)c(NCC2=NCCN2)c1 13438333 HKSACLQULUKEGB-UHFFFAOYSA-N 242.282 1.755 0 1 BDAF COC(=O)c1cn([C@@H](CO)c2ccccc2)cn1 13488362 KSASRRZGFKXVMY-LBPRGKRZSA-N 246.266 1.251 0 1 BDAF CN1C[C@H]2C(c3ccccc3)=NO[C@H]2C1 169356980 OGASDKWFEWGEDH-MNOVXSKESA-N 202.257 1.351 0 1 BDAF CCC[C@@H](O)C1=C/C(=C/Br)OC1=O 103299601 WZMTXNVUVMDPPU-RPSMYOMKSA-N 247.088 1.867 0 1 BDAF C[C@H]1CN(C)CC[C@@]12COc1c(O)cccc12 29481392 BQENLWFUKSDROS-IINYFYTJSA-N 233.311 1.994 0 1 BDAF C[C@@H]1C(=O)O[C@@]23CCCN4CCC[C@@H](O2)[C@H]4[C@H]13 2356648723 NZKVEHYEBCHMPJ-VGDATSSVSA-N 237.299 1.149 0 1 BDAF COC(=O)C(C)=C[C@H]1[C@H](C(=O)OC)C1(C)C 2356653055 YYRMJZXCARUTDN-DTWKUNHWSA-N 226.272 1.551 0 1 BDAF CC(=O)OCC[C@H]1OCc2c(O)cccc21 2356799373 UJLQNWCADASPRU-GFCCVEGCSA-N 222.240 1.917 0 1 BDAF CCCN1CCN(c2ccccc2C(N)=O)CC1 40934792 YZJUGAGHRJCGAB-UHFFFAOYSA-N 247.342 1.318 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(C(=O)O)cc2[nH]1 587202809 HQUHSHAXAXIJOC-UHFFFAOYSA-N 245.238 1.368 0 1 BDAF Nc1cnc(-c2nc3ccccc3[nH]2)nc1 587252882 RFWANJDHJMXVCB-UHFFFAOYSA-N 211.228 1.602 0 1 BDAF C=C1C=C(C)n2ncc([C@@H](N)N=O)c2N1 958004501 GHCDMTQQMXTSFJ-QMMMGPOBSA-N 205.221 1.407 0 1 BDAF Cc1noc(C)c1-c1nccc(N(C)C)n1 4266484 DMOSLHVQHRHPJD-UHFFFAOYSA-N 218.260 1.814 0 1 BDAF Cc1cc2nc(C[C@H](N)C(=O)O)[nH]c2cc1C 26972654 ARFUMDMLIJAAJH-QMMMGPOBSA-N 233.271 1.134 0 1 BDAF O=C(O)C1=C/C(=C2\C=Nc3ccccc32)NN1 136384163 NYULOUAUQQHVOB-NTMALXAHSA-N 227.223 1.190 0 1 BDAF in-vitro CC(C)=Cc1nc(N2C(=O)CC[C@@H]2C)cc(=O)o1 653870729 MZBFXTVSEDTIBU-VIFPVBQESA-N 248.282 1.973 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(O)ncnc2[nH]1 587961399 FSMITJDUZLVDKR-BQBZGAKWSA-N 246.270 1.216 0 1 BDAF Cc1nc(C(=O)NCCc2ccccn2)cs1 49307187 BFMCTECQCWASMH-UHFFFAOYSA-N 247.323 1.819 0 1 BDAF COc1cc(CCCNC(C)=O)ccc1F 1857611382 UQTBIWVEJZGURH-UHFFFAOYSA-N 225.263 1.903 0 1 BDAF OCc1cc(O)cc(Br)c1O 1857638382 GYNAGKJARZYQAQ-UHFFFAOYSA-N 219.034 1.353 0 1 BDAF C[n+]1cc(O)c(C(=O)O)cc1-c1ccccc1 1857655687 LQSULSTVJOXZHQ-UHFFFAOYSA-O 230.243 1.582 0 1 BDAF N[C@@H](Cn1ncc2ccc(Cl)cc21)C(=O)O 1772615919 DMWODZUWOXYIQO-QMMMGPOBSA-N 239.662 1.102 0 1 BDAF O=c1oc(N[C@H]2NCCS2)nc2ccccc12 13779188 CUKFBYWYNJLWMP-LLVKDONJSA-N 249.295 1.220 0 1 BDAF [C-]#[N+]c1ccoc1C(=O)N1C[C@@H]2CNC[C@H]2C1 169711233 LXPOSQXURYECSW-IUCAKERBSA-N 231.255 1.122 0 1 BDAF O=C1CCC(c2ccc(-n3cccn3)cc2)=NN1 29212852 KNZHFDKMJRREBQ-UHFFFAOYSA-N 240.266 1.486 0 1 BDAF CCN1CC[C@H](CO)N(C)c2cccnc2C1 2356294582 QIPSGYMAHRQPEF-LLVKDONJSA-N 235.331 1.104 0 1 BDAF CC1(C)OCC2=C[C@@H]3OCC[C@H]3[C@@H]2CO1 2356624301 UXKOWMPKVXZERP-AXFHLTTASA-N 210.273 1.731 0 1 BDAF C[C@H](O)C=CC1=C(CO)C[C@@H](O)CC1(C)C 2356654372 SUEHQRQENOZFTJ-GXSJLCMTSA-N 226.316 1.393 0 1 BDAF CN(C)CC[C@@H]1CN(C)C(=O)c2ccccc2O1 26284527 SXAVHFOCDFLYJQ-LLVKDONJSA-N 248.326 1.471 0 1 BDAF CO[C@@H]1C=CC[C@@]2(C1)NCC[C@@H]1COC(=O)C=C12 2356688004 IIKZSHPQUJKBQV-GYSYKLTISA-N 249.310 1.183 0 1 BDAF O=C(O)c1ccnc(-c2cccc(C(=O)O)n2)c1 140475121 KNUSKSGBENWYRI-UHFFFAOYSA-N 244.206 1.540 0 1 BDAF COc1cccc([C@@]23C[C@H]2CN(C)C3)c1 148505256 AQHWIKMKNJOKOW-AAEUAGOBSA-N 203.285 1.898 0 1 BDAF C[C@@H](Cc1nc2ccnc(O)c2[nH]1)N(C)C 587189967 FMSNROBUCFOWBR-ZETCQYMHSA-N 220.276 1.156 0 1 BDAF NC(=O)Cc1cc2c3c(cccc3n1)CC2 587210742 GEDJCQDWGWCBDS-UHFFFAOYSA-N 212.252 1.361 0 1 BDAF C=C1NC(Br)=Cn2ccnc21 957560910 PHTRSAQMFRCRST-UHFFFAOYSA-N 212.050 1.608 0 1 BDAF CC(C)(C)OC(=O)n1cccc1[C@H](N)N=O 957963599 ZBYWVJRSHQKETM-MRVPVSSYSA-N 225.248 1.995 0 1 BDAF CCCSc1nc2nc(C)cc(NN)n2n1 1857603459 NPCOUMUNPRNZIA-UHFFFAOYSA-N 238.320 1.220 0 1 BDAF CCC[C@@H]1C[C@H](O)[C@@H](OC)C=CC=CC(=O)O1 1857637337 DJZRTINDQGTTBI-WOPDTQHZSA-N 240.299 1.590 0 1 BDAF CCn1cnc(NC(=O)c2cscn2)c1 1772585096 XMNBQOOFLNXBCD-UHFFFAOYSA-N 222.273 1.612 0 1 BDAF CCC[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O 5841667 ZLUNGGZJSQDFPH-QMMMGPOBSA-N 240.303 1.575 0 1 BDAF in-man CCOC(=O)N=[S@](N)(=O)c1ccccc1 13152668 MJGXLZXHFSJEEY-HNNXBMFYSA-N 228.273 1.544 0 3 BDAF CC=C[C@@H]1O[C@H](C=CC)[C@@H]2OC(=O)[C@@H](O)C=C12 2356381242 DXYMGZNZFBKDCX-NNYUYHANSA-N 236.267 1.119 0 1 BDAF c1cnc(Cc2cccc(-c3nnn[nH]3)c2)nc1 27752453 GALPCCIBXQLXSH-UHFFFAOYSA-N 238.254 1.248 0 1 BDAF O=C(O)[C@H]1CN(O)c2cc(Cl)ccc2N1O 2356850141 POORNBTYHHWJBA-MRVPVSSYSA-N 244.634 1.198 0 1 BDAF C=Cc1ccc2n(c1=O)C[C@H]1CNC[C@@H]2C1 36079890 VHMDFCVLQUZHMQ-KOLCDFICSA-N 216.284 1.198 0 1 BDAF CC(C)C[C@H](O)C(=O)Cc1ccc(O)cc1 96921635 SLNHMMCYWVZCLE-LBPRGKRZSA-N 222.284 1.911 0 1 BDAF CC(C)Cc1ccccc1OS(N)(=O)=O 12473171 XIUKAKUXNSHLFQ-UHFFFAOYSA-N 229.301 1.467 0 3 BDAF O=C1CCC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 14959389 GSQQGCZVTAUICD-UPJWGTAASA-N 246.354 1.997 0 1 BDAF CCOC(=O)[C@@H](OC(C)=O)c1ccccc1 2033757 VTVRQPAFUYRQQH-NSHDSACASA-N 222.240 1.854 0 1 BDAF biogenic CC(C)COc1cccc(N2CCOCC2)n1 28225743 RKBARFJYIIRYNY-UHFFFAOYSA-N 236.315 1.953 0 1 BDAF O=C(c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1 103244622 NKIFSAOBMCLIRK-AOOOYVTPSA-N 236.340 1.430 0 1 BDAF C[C@@H](O)CCCCC[C@@H](O)CC=CC(=O)O 2356786638 BAFMYYVGHUWMQJ-GHMZBOCLSA-N 230.304 1.710 0 1 BDAF CN1CCCCC2=C(N)C3=C(CCC3)N[C]21 2356816817 LRVFQOJORMTMOC-UHFFFAOYSA-N 218.324 1.846 0 1 BDAF CCCCCC[C@@]1(O)C=CC2=[N+](C)CCCN21 73198485 AETBLQLXFVLIGE-CQSZACIVSA-N 237.367 1.962 0 1 BDAF CC(C)[C@@H]1CCc2nc(N)nc(N)c2C1 45196215 CZWNNDJGHVCYIE-SSDOTTSWSA-N 206.293 1.402 0 1 BDAF On1nnc2cc(Cc3noc(=S)[nH]3)ccc21 147687051 HRTDXMYXTKTDAF-UHFFFAOYSA-N 249.255 1.305 0 1 BDAF O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12 145565210 UAAWNTMXVSONPU-MBNYWOFBSA-N 246.354 1.997 0 1 BDAF COc1ccc([C@@H]2CC(=O)N(C)C2)cc1OC 29237694 ZCKTZHJPWNRWGC-SNVBAGLBSA-N 235.283 1.650 0 1 BDAF C[C@@H]1Oc2ccccc2O[C@@H]1C1=NCCN1 26003828 VDHZQMUHSATNCG-KWQFWETISA-N 218.256 1.217 0 1 BDAF C[C@@H](O)C[C@H](O)CCCCCC=CC(=O)O 2356801389 QOIUJZNTHOTPEI-GHMZBOCLSA-N 230.304 1.710 0 1 BDAF CCc1nc(C(=O)OCCN(C)C)cs1 82075062 QZQPCIVMLOXGIF-UHFFFAOYSA-N 228.317 1.424 0 1 BDAF C[C@@H]1[C@@H]2OC(=O)C3=CC[C@H]4[C@@H]([C@@H]32)[C@H]1CC[C@]4(C)O 238753696 FPWZOYNGIYQUAS-PASNYMCCSA-N 248.322 1.901 0 1 BDAF C[C@H](Cc1nc2ccc(CO)cc2[nH]1)N(C)C 587189324 BINSVYUBNOEFDU-SECBINFHSA-N 233.315 1.548 0 1 BDAF CC[C@H](O)c1nc2cccc(C(N)=O)c2[nH]1 586900764 LWBBCCOEPGTUOY-QMMMGPOBSA-N 219.244 1.105 0 1 BDAF COc1cccc2c1N1CCCNC[C@H]1CC2 1772629416 KWWDVAGXPWTCRQ-GFCCVEGCSA-N 232.327 1.810 0 1 BDAF CC(C)N[C@H]1CCCc2nc(N(C)C)ncc21 12303304 RUMPRDHRGJFBIY-NSHDSACASA-N 234.347 1.918 0 1 BDAF C[C@@]12CCC[C@H]3C[C@@]1(C)[C@](O)(CO)C[C@H]32 2356366805 QTTGJLWDBLBXEW-OBPIAQAESA-N 210.317 1.946 0 1 BDAF Cc1ccncc1OC[C@@H]1CCCN1C 26569985 WYBSJZOMLJBUFE-NSHDSACASA-N 206.289 1.863 0 1 BDAF CC1=CC(O)(O)CC(C)(C)[C@H]1C=C[C@@H](C)O 2356524262 XEEADALXYJFRNI-MNOVXSKESA-N 226.316 1.597 0 1 BDAF CNC(=S)N1CCC(c2cccs2)=N1 64622088 OVBACGOFPLUVSM-UHFFFAOYSA-N 225.342 1.662 0 1 BDAF C[C@H](O)CC[C@@H](OS(=O)(=O)O)C(C)(C)C 2356787751 VQSGMHOZLONAQQ-JGVFFNPUSA-N 240.321 1.382 0 1 BDAF CO[C@@H]1C=C[C@@H](N(O)c2cccc(C)n2)C1 73166909 UWJNBVIYCOUAPM-GHMZBOCLSA-N 220.272 1.929 0 1 BDAF COc1cc([C@H](C)[C@H](C)OC(C)=O)oc(=O)c1 198593337 RKOIRCBYNVPQOO-SFYZADRCSA-N 240.255 1.704 0 1 BDAF COCC(=O)Cc1nc2c(C)nccc2[nH]1 587563556 UHTUUVSJDUUDEN-UHFFFAOYSA-N 219.244 1.024 0 1 BDAF COCC(=O)Cc1nc2cccc(F)c2[nH]1 587562957 KFWDOMBFNXVCTE-UHFFFAOYSA-N 222.219 1.460 0 1 BDAF CC(C)[C@@H](c1nc2cc[nH]c(=N)c2[nH]1)N(C)C 587198968 SPMKYRUPBCLWPW-JTQLQIEISA-N 233.319 1.629 0 1 BDAF Nc1ccnc2nc(/C=C/C=C\C(=O)O)[nH]c12 587966784 DMXGKWKCYOVLEA-TZFCGSKZSA-N 230.227 1.194 0 1 BDAF Cc1ccnc2c1CCN[C@@H]2c1c[nH]nc1C 963070879 HHEORKRMGAKAPF-CYBMUJFWSA-N 228.299 1.657 0 1 BDAF COc1ccc(Nc2nnc(CN(C)C)o2)cc1 1857651986 TUGQBPQQXKBXMV-UHFFFAOYSA-N 248.286 1.883 0 1 BDAF CC[C@H](O)Cc1c(OC)cc(=O)oc1C 1857757561 GREACTBPWIMMPJ-QMMMGPOBSA-N 212.245 1.270 0 1 BDAF OCCCNc1[nH]cnc2c3ccccc3nc1-2 101715279 CQJPJOMRPWPLMU-UHFFFAOYSA-N 242.282 1.857 0 1 BDAF C[C@@H]1OC(=O)[C@@H]1NC(=O)CCc1ccccc1 58541315 VHLKBVCMCIBYBW-JOYOIKCWSA-N 233.267 1.049 0 1 BDAF CN1CN(C)S(=O)(=O)c2cc(Cl)ccc21 28656194 SWEBMCICGIWVHS-UHFFFAOYSA-N 246.719 1.368 0 1 BDAF CC(C)(CN)CC[C@H](C(=O)O)c1cnc[nH]1 26270175 HNCZMIXMYAMRQL-QMMMGPOBSA-N 225.292 1.343 0 1 BDAF C[C@H]1[C@H]2CC[C@@H](C)[C@@H]3C=C[C@@]4(O)C(=O)O[C@@H]1[C@H]4[C@@H]23 2356495108 FWQDEFVNOHRDKU-ZBULMQRDSA-N 248.322 1.757 0 1 BDAF Nc1nc(C2CCCC2)cc(N2CC[C@H](N)C2)n1 114200126 IOYMEVXWUXSZAX-JTQLQIEISA-N 247.346 1.254 0 1 BDAF C[C@H](O)CCCC=CC[C@@H](O)C=CC(=O)O 2356810888 BCHYPJVQABVEIK-WDEREUQCSA-N 228.288 1.486 0 1 BDAF COC(=O)C=C[C@@H](O)CCCCCC[C@@H](C)O 2356857056 SGEZQWKVVXLPTP-NEPJUHHUSA-N 244.331 1.798 0 1 BDAF C[S@](=O)CCCCCCCCC(N)=O 535384548 VMPLEBOKYLVHTO-AWEZNQCLSA-N 219.350 1.581 0 1 BDAF biogenic,in-vitro O=C(NC1CC1)C1[C@@H]2[C@H]1[C@@H]1C3CC4[C@@H]([C@@H]32)[C@@H]41 195489303 XUHHGPGOEJXCPW-BICOQNRMSA-N 215.296 1.269 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cnc(Cl)[nH]c-2n1 586887864 JHZKSBBBCTZFLC-SNVBAGLBSA-N 240.694 1.821 0 1 BDAF OCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586894566 MDULBSYUUINRNJ-UHFFFAOYSA-N 246.245 1.423 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)O)O2 587403517 IBRNDHGLTCWXRV-OQPBUACISA-N 235.283 1.682 0 1 BDAF Cc1ccnc2c1CCN[C@@H]2c1cc[nH]c1 963075585 SRZLKCCJZLDFEQ-GFCCVEGCSA-N 213.284 1.953 0 1 BDAF Oc1cc(COc2ccc(F)cc2)nnc1O 1772638881 DFARBTKATGLYKL-UHFFFAOYSA-N 236.202 1.606 0 1 BDAF CC(=O)C[C@@H](O)CCc1ccc(O)cc1 14455470 UQCZHQXVWIAYFM-LBPRGKRZSA-N 208.257 1.665 0 1 BDAF biogenic,in-vitro CCOc1nccnc1[C@@H]1CN2CCC1CC2 13743096 SBNIHWJIEHWPJR-LLVKDONJSA-N 233.315 1.685 0 1 BDAF CCC[C@@H]1OC(=O)CCCC=C[C@H](O)[C@H]1O 2356452192 IZFXFVSOQMEZKB-JBLDHEPKSA-N 228.288 1.160 0 1 BDAF CC1(C)[C@H]2CC[C@@]1(C)C1=NNC(=S)N[C@@H]12 105042102 FCMQBUDYIOJDQG-CVJICSNFSA-N 223.345 1.645 0 1 BDAF Cc1cc2c(c(O)c1C)C(=O)C[C@@H](O)C2 2356676808 ZILQDHDHXVYIDB-VIFPVBQESA-N 206.241 1.499 0 1 BDAF COc1cc2c(CO)cnc(CN)c2cc1OC 29340501 BRCPLZKCWMVLRY-UHFFFAOYSA-N 248.282 1.203 0 1 BDAF O=C(O)CC[C@@H]1OC(=O)C(=O)[C@@H]1c1ccccc1 34002767 OMCNBWHQHXWVAP-GXSJLCMTSA-N 248.234 1.130 0 1 BDAF CC(=O)Cc1nc2ccccc2oc1=O 12410484 VPUOSGTXVYASNZ-UHFFFAOYSA-N 203.197 1.320 0 1 BDAF biogenic O=C(Cc1ccccc1)N1O[C@@H]2C=C[C@H]1C2 39149766 PXAWMDJHLRWUEM-NWDGAFQWSA-N 215.252 1.700 0 1 BDAF Nc1ccnc2[nH]c([C@H](N)c3ccsc3)nc12 587025166 FBVVKZFQUWBHOG-MRVPVSSYSA-N 245.311 1.650 0 1 BDAF COC(C)(C)c1ccc2c(O)nc(O)nc2n1 587555537 PMZRLMGRQQUWGT-UHFFFAOYSA-N 235.243 1.318 0 1 BDAF C[C@H](CCC(=O)O)Cc1nc2c(N)ccnc2[nH]1 587963314 SSHKOJGGYAUUTO-SSDOTTSWSA-N 248.286 1.584 0 1 BDAF O=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1 1857572835 KVDCOZGHMLQVAQ-UHFFFAOYSA-N 248.263 1.664 0 1 BDAF NCc1cc(=O)c2ccc(-n3cccn3)cc2o1 1857592554 CTSLTAUPNRHHSN-UHFFFAOYSA-N 241.250 1.437 0 1 BDAF C/C(=C\C(=O)c1ccccc1)NNC(=O)CC#N 13142193 GGVCZDKAPPJBJE-MDZDMXLPSA-N 243.266 1.308 0 1 BDAF COc1cc(O)cc(O)c1C(=O)C(C)C 14593858 BONNBLZTHDEOEP-UHFFFAOYSA-N 210.229 1.945 0 1 BDAF biogenic,in-vitro O=C1c2ccccc2C2=NNC3=CC=C[C@@H]1[C@@H]32 28966645 USOOZXUJZKQXCC-PWSUYJOCSA-N 222.247 1.876 0 1 BDAF Oc1n[n+](-c2ccc(Cl)c(Cl)c2)no1 29310462 UHUAHPOQPYUONY-UHFFFAOYSA-O 233.034 1.359 0 1 BDAF Cc1cccc2c1CC(C)(C)N=C2CC(N)=O 74374 GZSOHWGRAOCXEP-UHFFFAOYSA-N 230.311 1.994 0 1 BDAF biogenic COc1cncc2nc(C[C@@H](C)N(C)C)[nH]c12 587190949 JTBZFEKCSLLHSM-MRVPVSSYSA-N 234.303 1.459 0 1 BDAF Cc1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2n1 587246780 NNFVWRSILLHORF-YUMQZZPRSA-N 202.261 1.471 0 1 BDAF CCc1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1 586887530 FOKNJYUETQIOEA-VIFPVBQESA-N 248.282 1.503 0 1 BDAF c1c2c(cc3c4n(nc13)CCS4)OCO2 209982488 FKXVOMMOWFNETA-UHFFFAOYSA-N 220.253 1.871 0 3 BDAF C[C@@H]1Cc2c(Cl)c(O)cc(O)c2C(=O)O1 13459820 MKFJHHDROMDROC-SCSAIBSYSA-N 228.631 1.853 0 1 BDAF Cc1cccc2c1C(=O)N(C)[C@@]21CC(O)=NC1=O 3781549 QDVSIOCTFYAURL-ZDUSSCGKSA-N 244.250 1.163 0 1 BDAF COC(=O)[C@H]1CN=CN1CCc1ccccc1 1639255 IYYQUXRQRNHSEK-GFCCVEGCSA-N 232.283 1.115 0 1 BDAF CC[C@H](C)C(NC(=O)[C@@H](N)C(C)C)=C(O)O 100388826 QRRRFSIKXPSBKO-YUMQZZPRSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro N=c1snc(N)n1-c1ccc(Cl)cc1 101623383 PFYKSDOKYPBRIT-UHFFFAOYSA-N 226.692 1.649 0 1 BDAF COc1cc2c(cc1OC)[C@@H](O)[C@H](N)CCC2 26650644 WOUFLLBYLIBMJV-ZWNOBZJWSA-N 237.299 1.401 0 1 BDAF CC=C(C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2 2356442637 KLFGVBUPYUSQKV-ZACCUICWSA-N 209.289 1.779 0 1 BDAF CCCC[C@H](O)C=C[C@H](O)CC=CC(=O)O 2356451096 SRRJJGCCMGAZQX-WDEREUQCSA-N 228.288 1.486 0 1 BDAF Nc1c2c(nc3cc(O)ccc13)CCC[C@H]2O 27991783 DUEPWPIZDMFCDN-LLVKDONJSA-N 230.267 1.892 0 1 BDAF CO[C@@H]1C2=CN(C)CCC2=CC2=C1OCO2 2356873901 YJZWWJCJDJGJBO-LLVKDONJSA-N 221.256 1.377 0 1 BDAF Cn1ccc2c(SCC(=O)O)ncnc21 1911575849 IWXDVSABCGNJFX-UHFFFAOYSA-N 223.257 1.145 0 1 BDAF COCn1ccc2c3c(N)nc(N)nc3ccc21 45189868 HGLUIZSDDJNNKQ-UHFFFAOYSA-N 243.270 1.353 0 1 BDAF CCC[C@H]1OC(=O)CCCC=CC(=O)[C@@H]1O 299806146 LGMKFKSSLVELLO-PWSUYJOCSA-N 226.272 1.368 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2c(N)ncnc2[nH]1 587964169 ZDHFAVFDZXIYEB-RQJHMYQMSA-N 245.286 1.093 0 1 BDAF Cc1nccc2nc(/C=C/C=C\C(=O)O)[nH]c12 587966390 BUBFGLMISKKBST-HZDAAVBUSA-N 229.239 1.920 0 1 BDAF CC/C=C\Cc1cnc2nc(O)nc(O)c2c1 587561940 MPOBDTULXQGAGR-ARJAWSKDSA-N 231.255 1.945 0 1 BDAF NC(=O)c1ccc2[nH]nc(-c3ccoc3)c2c1 164795055 KZZVTCIAVLPTSO-UHFFFAOYSA-N 227.223 1.922 0 1 BDAF COc1ccc2c(CCC(=O)O)cc(=O)oc2c1 26024409 PJAKWALPCHEXFH-UHFFFAOYSA-N 248.234 1.819 0 1 BDAF COc1ccc2nccc(CCNC(C)=O)c2c1 21952 XFMITTLNJFUKHR-UHFFFAOYSA-N 244.294 1.922 0 1 BDAF CCC#CNOOC[C@H]1CC[C@@H](C(=O)O)C1 101324305 PSNMQYDWIHLDPB-VHSXEESVSA-N 227.260 1.311 0 1 BDAF CC=C[C@@H](O)[C@H](O)C=Cc1cccc(O)c1C=O 2356632277 YUQDGJSYYKKISE-ZIAGYGMSSA-N 248.278 1.516 0 1 BDAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@H](O)C[C@]2(C)CCO 85601219 AALBGIFTYSUZNT-MOWSAHLDSA-N 242.359 1.553 0 1 BDAF C[C@@H]1CC(=O)O[C@]2(C1)C[C@H]1CC[C@@H]2CN1C 238757547 KUBGFNFNLFGTGA-PRULPYPASA-N 223.316 1.812 0 1 BDAF COc1ccc2nc3n(c(=O)c2c1)CC=C3 238770308 MSYNQKFLXAKCLD-UHFFFAOYSA-N 214.224 1.432 0 1 BDAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CO1)[C@@H](C2)C3=O 587455298 LUDMGFXUNINWIQ-DRCTWCGVSA-N 246.262 1.600 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3 587247128 WGWHNJGHFHUDJH-BQBZGAKWSA-N 231.255 1.496 0 1 BDAF N[C@@H](c1nc2cc(Cl)cnc2[nH]1)C1COC1 587255716 OOITWNCQSNBRMY-MRVPVSSYSA-N 238.678 1.258 0 1 BDAF C=CCn1cc(C#N)c2cc(C#N)cnc21 72322496 FUDDRRSGUJKPHR-UHFFFAOYSA-N 208.224 1.966 0 1 BDAF O=C(O)C1=C[C@H](c2ccc(F)c(F)c2)ON1 957640378 OZJKBLKDQRLIKQ-SECBINFHSA-N 227.166 1.509 0 1 BDAF O=S1CC(O)(CCc2ccccc2)C1 1857761851 BMOCUYYVEWDNBQ-UHFFFAOYSA-N 210.298 1.113 0 1 BDAF C1=C[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]6CNC[C@@H]6[C@H]6[C@H]4[C@H]3[C@H]1[C@@H]6[C@@H]52 1772628305 LWKNYZRPASAPGY-VQRIUHTFSA-N 225.335 1.622 0 1 BDAF O=C(NC1CCCCCCC1)P(=O)(O)O 13561093 RDECIIJACWTCQB-UHFFFAOYSA-N 235.220 1.987 0 1 BDAF C[C@@H](O)[C@@H](O)C[C@@H]1OCc2c(O)cccc21 169368888 VWNBIHJYLBWFKS-MKCWBWRRSA-N 224.256 1.095 0 1 BDAF CC1=CCN(NC(=O)c2ccccc2)CC1 26016167 SVJDPBDWOGIVMD-UHFFFAOYSA-N 216.284 1.983 0 1 BDAF CCc1nnn(C23C[C@H]4C[C@@H](CC(N)(C4)C2)C3)n1 101936505 JWJYNKWPROBZEP-WPMGSTCASA-N 247.346 1.242 0 1 BDAF O=c1cc(N2CCOCC2)oc2ccsc12 101661913 LIBJJNRSJVFRNU-UHFFFAOYSA-N 237.280 1.691 0 1 BDAF COc1ccc2c(c1)OC[C@@H](n1ccnc1)C2=O 27324988 KZUMHHDCILLSDV-LLVKDONJSA-N 244.250 1.708 0 1 BDAF COC(=O)C(C)=C[C@H]1[C@@H](C(=O)OC)C1(C)C 2356653056 YYRMJZXCARUTDN-IUCAKERBSA-N 226.272 1.551 0 1 BDAF CC1=N[C@@](C)([C@H]2C[C@H]3C=C[C@@H]2C3=O)COC1=O 34172471 WSIRDTJPPCMRBD-KEPMVKOISA-N 233.267 1.154 0 1 BDAF O[C@]12CCO[C@H]1O[C@H](C1CCCCC1)C2 34481775 IOOWRHLUVKFGFF-SRVKXCTJSA-N 212.289 1.833 0 1 BDAF C[C@@H]1N[C@H]2[C@H]3C[C@H](F)CC[C@H]3N[C@@H]2S1 605746531 BYDCDNFLOBOWJU-WJACCPHDSA-N 216.325 1.474 0 1 BDAF Nc1c(F)cc(-c2nc3ncc[nH]c-3n2)cc1F 587134564 JRYREVUIZGVQGY-UHFFFAOYSA-N 247.208 1.832 0 1 BDAF Cc1ccc2c(c1)oc(=O)c1c(O)cc(=O)oc12 66448898 NXFWPPKAPIMJOB-UHFFFAOYSA-N 244.202 1.913 0 1 BDAF C=C1Nc2sc(C)c(C)c2C(=O)N1N 958054857 PBMOSTBNCUNVRI-UHFFFAOYSA-N 209.274 1.578 0 1 BDAF CC(C)(C)OC(=O)N1CC[C@H]([C@@H](N)N=O)C1 957692784 DETAFIDIAGJVIM-YUMQZZPRSA-N 229.280 1.295 0 1 BDAF C[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@H]12 15205497 FBWQLTARTKWGMT-SVSWQMSJSA-N 244.287 1.403 0 1 BDAF CO[P@@]1(=O)NCc2ncccc2O1 5853161 JASLVNSPYXJQKQ-ZDUSSCGKSA-N 200.134 1.318 0 1 BDAF CCCCOC(=O)[C@H](O)Cc1ccc(O)cc1 14455508 HLWDVUCRWRFECP-GFCCVEGCSA-N 238.283 1.639 0 1 BDAF COc1ccc(OC(=O)P(=O)(O)O)cc1 6484394 YHZSRQZZRREBDQ-UHFFFAOYSA-N 232.128 1.372 0 1 BDAF 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217.228 1.622 0 1 BDAF Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1 117050354 PYSCVJMLJRHJGJ-MRTMQBJTSA-N 224.691 1.864 0 1 BDAF O=c1scc(O)n1Cc1ccccc1 169685199 VVRBMGIPXJYBTG-UHFFFAOYSA-N 207.254 1.664 0 1 BDAF C=Cc1c(-c2ccccc2)nn(C)c(=O)c1N 21055 UZGOGRFQISYFLP-UHFFFAOYSA-N 227.267 1.673 0 1 BDAF CC(C)N1C(=O)CC[C@@H]1C(=O)N1CCCCC1 218294 FABNIZAXAVHPMX-LLVKDONJSA-N 238.331 1.398 0 1 BDAF O=C1O[C@@H](CCCO)Cc2cccc(O)c21 2356323231 ANHDSHULYLEXMM-VIFPVBQESA-N 222.240 1.246 0 1 BDAF COCCNc1ccnc(-c2c(C)noc2C)n1 4267276 QTJKHHMWMCAPTG-UHFFFAOYSA-N 248.286 1.807 0 1 BDAF C/C=C(/C(=O)O)N1C(=O)[C@H]2CCCC[C@H]2C1=O 103167387 VJROZJSYZROTHM-CCERLFKGSA-N 237.255 1.150 0 1 BDAF C[C@@]1(O)CSC2=N[C@H]3CCCC[C@@H]3N21 27719697 JGVFPRLRRIDQRZ-OYNCUSHFSA-N 212.318 1.425 0 1 BDAF COC(=O)[C@@H]1O[C@@H]1CCCc1ccccc1 40639570 CZNMTYQSNGSMFE-VXGBXAGGSA-N 220.268 1.950 0 1 BDAF CC[C@@H](C)C(=O)OCN1C=CN(C)/C1=C/N=O 135881055 CIXRCKUDNVQKFX-SBMLRHLQSA-N 239.275 1.817 0 1 BDAF CCCCOC(=O)Cc1cc(O)ccc1O 141361744 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220.161 1.693 0 1 BDAF Nc1ccc(-c2nc(=S)[nH]c(=O)[nH]2)cc1 140331384 SYQYSVMFOIRDAY-UHFFFAOYSA-N 220.257 1.077 0 1 BDAF CNc1nc2ccc3nc(N)[nH]c3c(C)c-2n1 238743666 OQRYMAQYVSTFPL-UHFFFAOYSA-N 228.259 1.390 0 1 BDAF CCNC(=O)CCc1nc2c(C)ccnc2[nH]1 587229677 BEVZXUJWUXUQGD-UHFFFAOYSA-N 232.287 1.335 0 1 BDAF Cc1cnc2[nH]c(C[S@@](=O)CC3CC3)nc2c1 586960919 YGSHLAQZYSARNH-KRWDZBQOSA-N 249.339 1.925 0 1 BDAF CC1=CCc2cc3c(O)nc(O)nc3nc21 587562366 YFHJGHJODBQILZ-UHFFFAOYSA-N 215.212 1.395 0 1 BDAF CN1C[C@@H](C2=NCCN2)Oc2ccc(F)cc21 3988973 JMXUOJSCQIKAFV-NSHDSACASA-N 235.262 1.025 0 1 BDAF C1=C(c2cncnc2)[C@@H]2CC[C@H](CC1)N2 26012455 PAOZWTXNJKJBTG-JQWIXIFHSA-N 201.273 1.774 0 1 BDAF CN1c2ccc(Cl)cc2C[C@H]1C1=NCCN1 29337979 AMGRNYFVUYGWDC-NSHDSACASA-N 235.718 1.703 0 1 BDAF CC(=O)Nc1nc2ccc(F)cc2n2cnnc12 26296840 PAPBNDDSCARHKA-UHFFFAOYSA-N 245.217 1.375 0 1 BDAF C[C@]1(O)CC[C@@H]2C[C@@H]2[C@@H]2[C@H]1CC[C@]2(C)O 2356648062 MXQFNUQKWKMHBO-ISFYIQIJSA-N 210.317 1.945 0 1 BDAF 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299819883 GGXJCQKCDUUDLK-LURJTMIESA-N 249.108 1.400 0 1 BDAF O=C(O)/C=C/C=C/c1nc2c(O)cccc2[nH]1 587968306 MOOQOQFDKVHKOM-LWBLAMGCSA-N 230.223 1.923 0 1 BDAF C=C1Nc2cc(O)nn2C(C)=C1CC(=O)O 958004509 HYFRBNYMFJCSFP-UHFFFAOYSA-N 221.216 1.234 0 1 BDAF CC[C@H](CN1C=CN(C)C1=CN=O)N(C)C 1857535491 AOKLMYSUJJKFTM-SNVBAGLBSA-N 224.308 1.611 0 1 BDAF O=C1C=N[C@H](Nc2nc3ccccc3s2)N1 193911 PISKQGRBLUPARC-VIFPVBQESA-N 232.268 1.192 0 1 BDAF COC(=O)Cc1nc2c(C)cccc2oc1=O 64512494 QBFOJCZZLNOOMK-UHFFFAOYSA-N 233.223 1.212 0 1 BDAF O=C1c2ccccc2C2=NNC3=CC=C[C@@H]1[C@H]32 28966654 USOOZXUJZKQXCC-ZYHUDNBSSA-N 222.247 1.876 0 1 BDAF COc1cccc(C(=O)CC[n+]2ccn(C)c2)c1 26385859 AMJUGXNCQVFBHB-UHFFFAOYSA-N 245.302 1.594 0 1 BDAF Nc1nc(NC2CC2)c2ncn(CC3CC3)c2n1 26969392 FRTSWOZDBZYTJH-UHFFFAOYSA-N 244.302 1.393 0 1 BDAF C[C@H](O)CCCCCC[C@H]1OC(=O)C[C@H]1O 2356529016 PZPWIVLDUYGWEU-HBNTYKKESA-N 230.304 1.384 0 1 BDAF Cc1c(CO)c(CO)c2n1Cc1ccccc1C2 66099836 BVWJQOIYMKGOCN-UHFFFAOYSA-N 243.306 1.734 0 1 BDAF C[C@]12C(=O)OC[C@H]1C=C[C@H]1C[C@@H](CO)CC[C@@H]12 35898487 QJDNAAOBLLNDTH-HNRZYHPDSA-N 236.311 1.760 0 1 BDAF c1ccc(N2CCN(C[C@@H]3CCCCN3)C2)cc1 49034703 HVBAGGJDXDXSAY-AWEZNQCLSA-N 245.370 1.908 0 1 BDAF O=C1c2nccnc2C2=Nc3ccccc3CN12 49071956 XAVHZFCGMUKNQQ-UHFFFAOYSA-N 236.234 1.524 0 1 BDAF N[C@]1(c2nc3cncc(Cl)c3[nH]2)CCOC1 587247409 RJJLMODNAXJUQZ-SNVBAGLBSA-N 238.678 1.186 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(C)nc(C)cc2[nH]1 587236199 UMABBUUABFBGHU-RKDXNWHRSA-N 244.298 1.424 0 1 BDAF N=c1nc(O)n(-c2ccccc2)cc1Cl 1857614187 BZWRTUPUJKGOKB-UHFFFAOYSA-N 221.647 1.711 0 1 BDAF Cc1cc(C)c([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C 17254486 CXXDMKLMHJBPBQ-MELADBBJSA-N 236.311 1.795 0 1 BDAF CCc1nccn1C(=O)CCCC(=O)O 3902657 OYTYYJPIYVFCCQ-UHFFFAOYSA-N 210.233 1.341 0 1 BDAF C/C=C(\NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)O 26024643 SWGMLGXCHFCRAX-PQPGLISVSA-N 237.299 1.917 0 1 BDAF CSCC[C@H](N)[C@H](N)CCCCCC(=O)O 103179655 KLFXTALZTXODGV-ZJUUUORDSA-N 248.392 1.429 0 1 BDAF 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OSIRRBRGCVODLZ-INIZCTEOSA-N 244.312 1.784 0 1 BDAF CCCCCCN(C)C(=O)[C@@H]1CCOC1=O 73349665 XJDFQBKZOWNOQY-JTQLQIEISA-N 227.304 1.588 0 1 BDAF Cc1cncc2[nH]c(/C=C/C=C\C(=O)O)nc12 587966780 DJRUTLAARPXCFH-HZDAAVBUSA-N 229.239 1.920 0 1 BDAF CCC(=O)Cn1c2c(oc1=N)CCCC2 27558396 BHPRTWGMDBSNIL-UHFFFAOYSA-N 208.261 1.418 0 1 BDAF C[C@@H]1CCc2nc3ccccc3c(=O)n21 29324408 DCRZVWIQIPZWER-MRVPVSSYSA-N 200.241 1.904 0 1 BDAF Nc1ncc([S@@](=O)c2nccs2)s1 26503350 BBVSCXOTGNFNJW-ZDUSSCGKSA-N 231.327 1.349 0 1 BDAF COc1cc([C@@H]2OC(=O)NC2=O)c(C)cc1F 27861352 CAYHCTJEWLYKDU-VIFPVBQESA-N 239.202 1.450 0 1 BDAF CC(=O)Nc1cncc(-c2ccccc2CO)n1 61926113 OBSKPIWYJKGYQE-UHFFFAOYSA-N 243.266 1.594 0 3 BDAF CCC[C@](C)(CCO[N+](=O)[O-])O[N+](=O)[O-] 473245027 SNMKANWYFGWYCK-SSDOTTSWSA-N 222.197 1.352 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cccc(C(=O)O)c2[nH]1 587124958 QCFFQFLZTXFHBQ-XNCJUZBTSA-N 237.234 1.619 0 1 BDAF COc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586913849 QTJXSYJWJNHZLU-UHFFFAOYSA-N 248.282 1.570 0 1 BDAF CCCSc1nc(NC(C)=O)cc(OC)n1 14975599 FJZVGFGVKMNZEN-UHFFFAOYSA-N 241.316 1.946 0 1 BDAF C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)B(F)F 169973921 KPQISZKOTPKWCQ-SCZZXKLOSA-N 240.062 1.028 0 1 BDAF CCC(=O)N[C@@H](CSC)C(=O)OC(C)(C)C 1857654892 PLSTUXWTIRFENM-QMMMGPOBSA-N 247.360 1.586 0 1 BDAF Cc1c(NCCc2ccccc2)[nH]c(=O)[nH]c1=O 26577943 NHENWMPOOBZHIK-UHFFFAOYSA-N 245.282 1.026 0 1 BDAF CCc1c(C)nc2n(c1=O)CC[C@@H](C)C2 29339687 ZERRXEDZLCCDLI-MRVPVSSYSA-N 206.289 1.696 0 1 BDAF Cc1ccc(/C=C/c2n(C)cc[n+]2C)o1 40865515 ANZKAYVNMLJNFJ-VOTSOKGWSA-N 203.265 1.921 0 1 BDAF Cc1c(C(O)(CO)CO)ccc2c1[C@@H](C)CC=C2 140319689 FEBNZIAHNAHIEF-JTQLQIEISA-N 248.322 1.688 0 1 BDAF C=C1Nc2ccccc2C(=O)N1CC(=O)O 957725145 GMFCDZWQAXYIJX-UHFFFAOYSA-N 218.212 1.110 0 1 BDAF CN(C)C(=O)Oc1ccc2c(c1)C[C@H](N)CC2 13492236 MNNGVKDERCDSCG-LLVKDONJSA-N 234.299 1.563 0 1 BDAF C[C@@H](O)CC[C@@]1(O)[C@H](C)C[C@H](O)CC1(C)C 205089954 FZJOFYUIHXFDLC-HNCHTBHHSA-N 230.348 1.696 0 1 BDAF Clc1cc2c(cn1)nnn2C1CCOCC1 1857773207 NGQMPVASSDHEHX-UHFFFAOYSA-N 238.678 1.831 0 1 BDAF NC(=O)c1cccc(-c2nc3ccccc3[nH]2)n1 27845600 DAVSMGPOABTIJK-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF COc1cc(C[C@H](C)N)c(OC)c2c1OCO2 27299561 GRGRGLVMGTVCNZ-ZETCQYMHSA-N 239.271 1.322 0 1 BDAF C=CC1=CCN([S@](=O)C(C)(C)C)[C@H]1CCO 61943246 CARHWLXAOFGUNB-ZBEGNZNMSA-N 243.372 1.628 0 3 BDAF CC=CC=CC(=O)N1C[C@H](C)N(C)C[C@H]1C 2356590114 DVCNHRTYSUTLOS-NWDGAFQWSA-N 222.332 1.670 0 1 BDAF CCOC(=O)[C@]1(N(C)C)CCCC[C@]1(O)CC 2356720968 PGJJWEQJZIWKQY-CHWSQXEVSA-N 243.347 1.565 0 1 BDAF CC(C)C(=O)N1CCC(c2cnccn2)CC1 364986814 SJNPFMMWIYBXOZ-UHFFFAOYSA-N 233.315 1.839 0 1 BDAF C=CC(=O)N1C(=O)CC[C@@]12CCCCC2=O 653774634 ZQPUHKZISYYISO-GFCCVEGCSA-N 221.256 1.203 0 1 BDAF CC[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587562309 WBGDDCHNDSHYAX-LURJTMIESA-N 231.255 1.876 0 1 BDAF COc1cc(OC)c2[nH]c([C@H](N)C3CC3)nc2c1 587255687 NECFDOJUIQMEMI-LLVKDONJSA-N 247.298 1.990 0 1 BDAF CC[C@@H](C)C(=O)Cc1cc(O)c(C)c(=O)o1 14653174 CRWYBXBKGMHTRM-SSDOTTSWSA-N 224.256 1.812 0 1 BDAF CC(C)CC(=N)[PH](O)(O)[C@@H](N)CC(C)C 169719877 YWCCUDNQWCHCGQ-SECBINFHSA-N 236.296 1.905 0 1 BDAF CN(C)CCNc1cc(=N)[nH]c2ccccc12 1857562317 SYYGRTNOWOQLEK-UHFFFAOYSA-N 230.315 1.621 0 1 BDAF CC(=O)Nc1ccc(C(=O)Cn2ccnc2)cc1 1853984 JLEREJKILFDBFF-UHFFFAOYSA-N 243.266 1.724 0 1 BDAF CC(=O)N1CCC2(CC1)CN(c1ccccn1)C2 3955842 QDWOMBARSTXZBV-UHFFFAOYSA-N 245.326 1.530 0 1 BDAF COc1cccc(CNC(=O)Cn2cccc2)c1 4077682 JVZUOIRJSLMIMT-UHFFFAOYSA-N 244.294 1.813 0 3 BDAF COc1ccc(OC)c2c1[C@H]1C[C@@H](N)[C@@H]2O1 6018102 RHPOKPZQQSMKKC-JSTDYGSISA-N 221.256 1.547 0 1 BDAF O=C1CC=C[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 59589124 WUVYENIUARJBNM-RGCMKSIDSA-N 246.354 1.648 0 1 BDAF biogenic,in-vitro COc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1 29131388 JWRMVSAPVLYMID-SNVBAGLBSA-N 231.299 1.866 0 1 BDAF COC(=O)[C@@H](C)Nc1nc2ccccc2c(=O)o1 26505959 AAJQFOWSKMNCOG-SSDOTTSWSA-N 248.238 1.161 0 1 BDAF COC(=O)C(C)=C[C@H]1[C@H](C(=O)O)C1(C)C 2356517773 UIWNHGWOYRFCSF-JGVFFNPUSA-N 212.245 1.463 0 1 BDAF CCCCC=C1OC(=O)C2=C1CC[C@H](O)[C@H]2O 2356555348 RPQMMYCOKKAFTQ-JOYOIKCWSA-N 238.283 1.430 0 1 BDAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@](O)(CCCO)C2 85543384 PKSLOXTVYYJVNK-DRZSPHRISA-N 228.332 1.858 0 1 BDAF biogenic,in-vitro COc1cc2c(c3c1CCO3)C(=O)C[C@@H](C)O2 238773406 BFRJBCDYPLRDGQ-SSDOTTSWSA-N 234.251 1.984 0 1 BDAF CCC(=O)NC[C@@H]1CCc2c(cccc2OC)N1 473114994 QGXRPLHELMEDTK-JTQLQIEISA-N 248.326 1.948 0 1 BDAF COC(=O)c1ccc2nc([C@@H]3CCOC3)[nH]c2n1 586911382 IEKNPLHTRFOHET-SSDOTTSWSA-N 247.254 1.248 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C)cc2[nH]1 587235010 KNTHBNRXTBIAOK-IUCAKERBSA-N 229.283 1.721 0 1 BDAF OCCc1ccc2nc([C@H]3CCOC3)[nH]c2c1 586911648 KJAFQVRIPKDNQY-JTQLQIEISA-N 232.283 1.602 0 1 BDAF N[C@@H](c1nc2ccc(C(=O)O)cc2[nH]1)C1CC1 587255318 DDLSJRWROABDEM-SNVBAGLBSA-N 231.255 1.671 0 1 BDAF CC1(C)OC(=O)[C@]2(O1)C(=O)[C@H]1CCCC[C@@H]12 1649616 RBCMPIKMYFAJCK-YVZVNANGSA-N 224.256 1.424 0 1 BDAF CN1C[C@@H]2CC[C@H](O)[C@@H]1CN2Cc1ccccc1 101125665 NHNVWOOBLVBHIJ-KKUMJFAQSA-N 246.354 1.326 0 1 BDAF COc1ccc(OC)c2c1CC(N(C)C)C2 27992136 ISEMFVAEPPOTQF-UHFFFAOYSA-N 221.300 1.733 0 1 BDAF O=C(CNO)Cc1c[nH]c2ccccc12 36159926 DBEWRTXOXGRYDX-UHFFFAOYSA-N 204.229 1.258 0 1 BDAF CN(C)CCCN1C=CN(C)/C1=C\N=O 138400110 BOVXILKAQMVPEA-MDZDMXLPSA-N 210.281 1.222 0 1 BDAF COC(=O)n1ncc2ccc(Cl)cc2c1=O 587653196 RKUGDFXRVWUBKK-UHFFFAOYSA-N 238.630 1.664 0 1 BDAF Clc1ncc2nc(CC3CC3)nc-2[nH]1 587959580 PMUANGDQXPOTKI-UHFFFAOYSA-N 208.652 1.910 0 1 BDAF C[C@H]1CCO[C@H](c2nc3c(N)ncnc3[nH]2)C1 586917999 ZJXHBAFQVUUOCB-BQBZGAKWSA-N 233.275 1.423 0 1 BDAF CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](N)N=O 957689024 FBHVSVREPSZGGG-YUMQZZPRSA-N 229.280 1.437 0 1 BDAF O=c1c(CCCO)c(O)oc2ccccc12 13738210 XPOWFJMFASFANJ-UHFFFAOYSA-N 220.224 1.424 0 1 BDAF NCCOc1cncc(/C=C/c2ccncc2)c1 14957577 ZMBDLCDLIZXFHY-OWOJBTEDSA-N 241.294 1.985 0 1 BDAF Cn1c2c(c3c(=O)[nH]ncc31)Cc1ccccc1-2 1660302 XTGZMGDBPPEFSB-UHFFFAOYSA-N 237.262 1.833 0 1 BDAF N[C@@H]1CCC[C@@H](C[C@@H](C(=O)O)c2cnc[nH]2)C1 26249008 IJYXPKYOLPUBTD-OPRDCNLKSA-N 237.303 1.486 0 1 BDAF Cc1ccc(N2C(=O)CN3C(=O)CC[C@@H]32)cc1 29058195 IABKCVSRMMSOMZ-NSHDSACASA-N 230.267 1.290 0 1 BDAF in-vivo C[C@@H]1CCc2nc3c(c(=O)n2C1)CCCC3 29327844 QYDQDJCFRRWDJV-SECBINFHSA-N 218.300 1.704 0 1 BDAF COc1cc(=O)oc([C@@H](C)[C@H](C)O)c1C 2356717513 AENOIAKWMWASSC-XPUUQOCRSA-N 212.245 1.441 0 1 BDAF CCOC(=O)c1c(SC)nc(C)oc1=N 27755965 GBJOAGPMVQLNAJ-UHFFFAOYSA-N 228.273 1.361 0 1 BDAF CSc1cccc(N[C@@H](CO)C(=O)O)c1 40834427 VCNWORBVRAPHAW-VIFPVBQESA-N 227.285 1.266 0 1 BDAF CC(C)C1=NN(C(N)=O)[C@](O)(C(F)(F)F)C1 40894687 SBSSUFSGQJSFKN-SSDOTTSWSA-N 239.197 1.034 0 1 BDAF Cc1cc2nc([C@@]3(N)CCOC3)[nH]c2cc1F 587248197 HWPBHOHIPBDDDO-GFCCVEGCSA-N 235.262 1.585 0 1 BDAF Clc1ncc(-c2nc3cnncc3[nH]2)cn1 587085965 QIVQMNKFKHLGLX-UHFFFAOYSA-N 232.634 1.463 0 1 BDAF N=c1[nH]ccc2nc(-c3c(N)cccc3O)[nH]c12 587249252 FTUVKKGNMAWSPK-UHFFFAOYSA-N 241.254 1.325 0 1 BDAF Clc1ccc(-n2cc(-c3nn[nH]n3)nn2)cc1 1857565801 FZDMMBAWBNEPTR-UHFFFAOYSA-N 247.649 1.101 0 1 BDAF Cc1cc(N2CCCCC2)n2[nH]c(=N)nc2c1 1857586550 HAANDGKOJWWMLF-UHFFFAOYSA-N 231.303 1.441 0 1 BDAF CN(C)CC[C@@H]1Cc2ncccc2C(=O)N(C)C1 2656 PGSBUIJMFMIBPQ-LLVKDONJSA-N 247.342 1.278 0 1 BDAF Cn1cnc2c(N[C@H]3C[C@@H]4CC[C@@H]3C4)ncnc21 100650188 MTQYIGCUBBMQCJ-BBBLOLIVSA-N 243.314 1.964 0 1 BDAF Cc1cc(C)nc(-n2cc(C)nc2C)n1 103189259 VTWVENLGMKKEPW-UHFFFAOYSA-N 202.261 1.896 0 1 BDAF COc1cc2oc(CO)cc(=O)c2c(O)c1C 103237820 XFEMHOWGRYGXDK-UHFFFAOYSA-N 236.223 1.308 0 1 BDAF biogenic,in-vitro Cc1ccc2c(c1)[C@]1(C)O[C@H](C[C@H](N)[C@H]1O)O2 105480937 SYHZFEIFEYPYGB-SQNXGDPESA-N 235.283 1.037 0 1 BDAF CCS[C@H]1CC[C@H]2N[C@@H]1C[C@@H]2C(=O)OC 26162786 AHPPWALLNNTVTD-JLIMGVALSA-N 229.345 1.422 0 1 BDAF CCC=CCCCCOS(=O)(=O)O 2356571590 VWHWMQCIWRGWAE-UHFFFAOYSA-N 208.279 1.942 0 1 BDAF Nc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 72108445 RSHHBXSFTQQQDB-DJLDLDEBSA-N 229.287 1.770 0 1 BDAF O=C1CCNC(=O)c2c1ccn2-c1ccccc1 72170829 NISKDBLEYNFCGZ-UHFFFAOYSA-N 240.262 1.794 0 1 BDAF O=c1c2cccc3cccc(c4n1CCCN=4)c32 73402747 BYZPJKNTZZEQMX-UHFFFAOYSA-N 236.274 1.897 0 1 BDAF O=C(NCCO)c1coc(-c2cccs2)n1 82084803 CKVHYDADSKGMAT-UHFFFAOYSA-N 238.268 1.125 0 1 BDAF O=C1c2ccc(Cl)cc2OC[C@@H]1n1cncn1 40556786 IFIRXSROKXWCAF-VIFPVBQESA-N 249.657 1.748 0 1 BDAF O=c1cc(CCCc2ccccc2)[nH][nH]c1=O 95592981 AYKHZIXAQMKCHB-UHFFFAOYSA-N 230.267 1.239 0 1 BDAF CS(=O)(=O)Cc1cc2c3c(cccc3n1)CC2 587216380 APQRYCGVDLXTSD-UHFFFAOYSA-N 247.319 1.878 0 1 BDAF Cc1cccc2nc([C@H]3CSCC(=O)N3)[nH]c12 587040733 BCZJJYKENYFCEU-SECBINFHSA-N 247.323 1.775 0 1 BDAF CC[C@H](O)c1nc2cncc(OC)c2[nH]1 586900541 KXCGAMPFVGHEAE-ZETCQYMHSA-N 207.233 1.410 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)cnc2[nH]1 587235023 KPTCMDDWNBZNIG-SFYZADRCSA-N 230.271 1.116 0 1 BDAF Oc1nccc2nc(CCOCC3CC3)[nH]c12 587783049 FCDRYLHPGLTBFB-UHFFFAOYSA-N 233.271 1.633 0 1 BDAF O=C1C=C[C@@H](O)[C@H](/C=C/c2ccccc2)O1 14453740 WTKDFCHQROYLGC-OWVOXGNYSA-N 216.236 1.542 0 1 BDAF Cc1c([C@@H](O)c2ccc(Cl)cc2)no[n+]1[O-] 6520627 HFMGKVVBKYLCOV-JTQLQIEISA-N 240.646 1.352 0 1 BDAF CNC(=O)[C@@]1(C)C=CCN1C(=O)c1ccccc1 7992777 VQDSFRHUNMDDMH-CQSZACIVSA-N 244.294 1.203 0 3 BDAF O=C(O)c1ccccc1Oc1ccc(=O)[nH]n1 103211186 BKCARZASOHQLJK-UHFFFAOYSA-N 232.195 1.260 0 1 BDAF CO[C@H]1Sc2nncn2N=C1c1ccccc1 103174338 HHLLBQFJGZPQJU-JTQLQIEISA-N 246.295 1.609 0 1 BDAF CCc1[nH]c(=O)nc2cc(OC)c(OC)cc12 29215123 UUPNWGZCJLBKQM-UHFFFAOYSA-N 234.255 1.503 0 1 BDAF NC(=S)Cn1nc(-c2ccccc2)ccc1=O 28102292 NFXSXVAKSSZBJS-UHFFFAOYSA-N 245.307 1.196 0 1 BDAF C[C@H](Oc1cccc2[nH]ccc12)C1=NCCN1 27707131 HMCDLGGSLRYKCK-VIFPVBQESA-N 229.283 1.937 0 1 BDAF OC[C@@H]1CN=C(c2ccc(-c3ccccc3)o2)N1 35033812 UZCZQQOLFNXPLB-NSHDSACASA-N 242.278 1.657 0 1 BDAF CCCC[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 36373549 UVZITGSILYMIFF-ZETCQYMHSA-N 232.291 1.495 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@H]1CC[C@@H]3C1 587561701 JYDFGYXEGJPNNX-RITPCOANSA-N 229.239 1.801 0 1 BDAF CC1(C)Cc2cc3c(O)nc(O)nc3nc21 587562318 WJGNZRIJMCLEMY-UHFFFAOYSA-N 217.228 1.270 0 1 BDAF CC(=O)NC[C@@H](C)C(=O)NCc1ccccc1 26720101 SYAVWOZLFLFHEP-SNVBAGLBSA-N 234.299 1.075 0 1 BDAF Cc1nn(C)c(O)c1C(=N)c1cccc(F)c1 29484616 ZQHLUENXMIGILY-UHFFFAOYSA-N 233.246 1.989 0 1 BDAF C[C@H]1CCCc2nc3c(c(=O)n21)CCC3 29325557 RMHOEASFQNFCEC-QMMMGPOBSA-N 204.273 1.629 0 1 BDAF CN(C)C1=NCCN1CC1CCCCC1 36386683 YGGLFIVTZWOLPT-UHFFFAOYSA-N 209.337 1.800 0 3 BDAF S=C1N[C@H](c2ccccc2)N2CCCCN12 96921399 ZEFDFKLSLOSNFW-NSHDSACASA-N 233.340 1.886 0 1 BDAF NCCOCc1nc2ccc(Cl)nc2[nH]1 587245434 RVJYELYPEZIXGX-UHFFFAOYSA-N 226.667 1.087 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(C)c2[nH]1 587235897 RVSFRKAHRLDHBD-BDAKNGLRSA-N 229.283 1.721 0 1 BDAF CO[C@H](C)CCOCN1C=CN(C)C1=CN=O 1857561601 SYNSRPRFYOYMKQ-SNVBAGLBSA-N 241.291 1.669 0 1 BDAF COc1ccccc1-c1cn2ccnnc2n1 1857632005 QRNFAZUFBRBPAE-UHFFFAOYSA-N 226.239 1.800 0 1 BDAF CCN(C)C(=S)SC(=S)N(C)C 1857749375 KKMXXBRFVFQHCM-UHFFFAOYSA-N 222.404 1.803 0 1 BDAF COc1cccc2cc(CCNC(C)=O)[nH]c12 13781139 MQZIBLKFDCRRIX-UHFFFAOYSA-N 232.283 1.855 0 1 BDAF CN1[C@@H]2C=C(c3cncnc3)C[C@@H]1CC2 169351343 LCOBXTMNGOZASS-RYUDHWBXSA-N 201.273 1.727 0 1 BDAF CCCC[C@H](N/C(O)=C/[N+]#N)C(=O)OC 5514584 MKAAKOISGFVECA-VQKCLUMFSA-O 214.245 1.518 0 1 BDAF in-vitro CN1CCOC[C@@H]1c1ncc(-c2cccnc2)[nH]1 2356287255 FSCFDYWVPPJOLO-GFCCVEGCSA-N 244.298 1.475 0 1 BDAF Cc1cc(-c2cnc(N)c(C(N)=O)c2)ccn1 66252200 OGOZUAZRHLCAFI-UHFFFAOYSA-N 228.255 1.133 0 1 BDAF COC(=O)[C@H](CC=Cc1ccccc1)NC(C)=O 2356523849 HIWFGKURPYYVGU-ZDUSSCGKSA-N 247.294 1.768 0 1 BDAF COc1c(Nc2ccc(Cl)cc2)c(=O)c1=O 139074241 XMVURPNGVQIXMR-UHFFFAOYSA-N 237.642 1.688 0 1 BDAF CSc1nc([C@@H](O)[C@H]2COC(C)(C)O2)co1 40879417 BJHZKZYQIOCGDY-HTQZYQBOSA-N 245.300 1.581 0 1 BDAF COc1nc(NCCO)cc2ccccc12 621430547 YOCVZRNJQOXLEN-UHFFFAOYSA-N 218.256 1.648 0 1 BDAF CC(C)(CO)Nc1cc(-c2ccncc2)ncn1 299849393 FLATULCPPOOBMH-UHFFFAOYSA-N 244.298 1.721 0 1 BDAF N=c1c(C(N)=O)cccn1Cc1ccccc1 653847541 RTZKFSMKJOYJDU-UHFFFAOYSA-N 227.267 1.115 0 1 BDAF C[C@@H]1O[C@H]2OC[C@H](C(=O)[C@@H](C)[C@@H](C)O)[C@H]2[C@@H]1C 653900955 UXJIQWCHCFRCDF-FJIPNFSISA-N 242.315 1.216 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@@H]1C3 587562231 SMMCPWDBJQTNEA-UJURSFKZSA-N 215.212 1.096 0 1 BDAF OCc1ccc(-c2nc3ncc[nH]c-3n2)cc1 586895741 WPUXUQJTLRYPSE-UHFFFAOYSA-N 226.239 1.464 0 1 BDAF Nc1ccnc2[nH]c(C3=COCC3)nc12 586912105 DNMHJNUODLDBOI-UHFFFAOYSA-N 202.217 1.301 0 1 BDAF CCC/C=C(\CSC(=N)N)C(=O)OC 1772570512 NDBHIHRARLBQAT-FNORWQNLSA-N 216.306 1.513 0 1 BDAF CCCc1c(C2CCNCC2)s[nH]c1=O 13681970 INIXNNKFVDXPBJ-UHFFFAOYSA-N 226.345 1.856 0 1 BDAF in-vivo COc1ccc2c(c1)CCC[C@H]2N(O)C(N)=O 13760608 XFGMKVYBHUHNEI-LLVKDONJSA-N 236.271 1.843 0 1 BDAF O[PH](O)(O)C(=S)c1ccc(Cl)cc1 169723808 CXYWFHFVRFOCOD-UHFFFAOYSA-N 238.632 1.487 0 1 BDAF CCC1(CC)C(=O)N=C2c3ccccc3C(=O)N21 493957 IBBXRTAGWSQYKU-UHFFFAOYSA-N 242.278 1.988 0 3 BDAF CC1=Nc2ccccc2/C1=C/NNC(N)=S 104046637 ZKAKHXGUDMJZJR-RMKNXTFCSA-N 232.312 1.471 0 3 BDAF C/C=C(\NC(=O)[C@H]1CC1(Cl)Cl)C(=O)O 26026808 ATKJWBYYZNCOOO-PLSQTASKSA-N 238.070 1.285 0 1 BDAF COc1cccc(-n2cnc3c(N)ncnc32)c1 26182233 UZQPUWXZARSBML-UHFFFAOYSA-N 241.254 1.406 0 1 BDAF c1cc(C2=NO[C@@H](CN3CCOCC3)C2)co1 66075249 VONAFZDQAJKMMO-LLVKDONJSA-N 236.271 1.105 0 1 BDAF C[C@H](N)c1csc(Nc2ncccn2)n1 61902753 OJZQCVAUAKMUCF-LURJTMIESA-N 221.289 1.696 0 3 BDAF Cc1c(Cl)[n+](=O)[nH]n1-c1ccccc1 377841300 ICRAUKLZVGHNFZ-UHFFFAOYSA-N 210.644 1.682 0 1 BDAF COCC(=O)Cc1nc2cccc(C)c2[nH]1 587562703 CTJPJPRDQSUIRX-UHFFFAOYSA-N 218.256 1.629 0 1 BDAF O[C@H]1CC[C@@H](c2nc3cnncc3[nH]2)CC1 586896141 HSUIWOUEKTVUFQ-OCAPTIKFSA-N 218.260 1.371 0 1 BDAF CC[C@H](O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586901667 WLPIPPKLWQJBJR-VHSXEESVSA-N 234.259 1.730 0 1 BDAF N[C@H](Cc1ccccc1[C@H](N)N=O)N=O 957756677 HMQLBNGAFAQMIZ-DTWKUNHWSA-N 208.221 1.004 0 1 BDAF CCN1CC[C@]2(C1)NCCc1c(C)ccnc12 963071370 RFZHGKIMIDQKGZ-CQSZACIVSA-N 231.343 1.457 0 1 BDAF CCOC(=O)CN[C@@H](C)C(=O)c1ccccc1 13584705 YVKLJSBHBHZATK-JTQLQIEISA-N 235.283 1.411 0 1 BDAF CCN1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 19633964 PDGVEKQRRLWLAS-RDBSUJKOSA-N 220.360 1.836 0 1 BDAF CCc1ccc(C(C)=C[C@@H](C)O)oc1=O 2356415271 GCFLNLMFXNZUSH-SECBINFHSA-N 208.257 1.986 0 1 BDAF CC1=C(C=C[C@H](C)O)C(C)(C)C[C@@H](O)[C@H]1O 2356392598 HODWUFMHAGVDJY-AXTRIDKLSA-N 226.316 1.392 0 1 BDAF Cn1sc(NCc2ccccc2)nc1=O 29124446 SBWJZIDQESAGHF-UHFFFAOYSA-N 221.285 1.454 0 1 BDAF CN1C[C@@H](O)CC[C@H]1C[C@H](O)c1ccccc1 36405795 AJJJRSKTRLDSEB-IHRRRGAJSA-N 235.327 1.565 0 1 BDAF COC(=O)N1CCC[C@@H](O)[C@@H]1Cc1ccccc1 40565437 POSDQRWCKDKZRZ-QWHCGFSZSA-N 249.310 1.821 0 1 BDAF CCCCn1sc(=O)n(CC(C)C)c1=O 84669732 COMZYCZSGCIUBD-UHFFFAOYSA-N 230.333 1.528 0 1 BDAF O=c1[nH]c(-c2ccccc2)nc2cnccc12 145451970 YOTOWNNLFIPSAU-UHFFFAOYSA-N 223.235 1.985 0 1 BDAF CC1(C)O[C@@H]1c1ccc2c(O)nc(O)nc2n1 587560659 IELWJPUQGUHIBQ-SSDOTTSWSA-N 233.227 1.286 0 1 BDAF CCCOC(=O)c1cnc2cc(C)nn2c1O 13685806 GVGZCKUDWKWPKB-UHFFFAOYSA-N 235.243 1.310 0 1 BDAF CSCC(=N)Nc1cccc(CN)c1 13780455 PYGPVCGDWRVSFT-UHFFFAOYSA-N 209.318 1.897 0 1 BDAF Cc1cccc(C)c1O[C@@H](CCO)C1=NCCN1 27710651 WQKARHFHTDHFET-LBPRGKRZSA-N 248.326 1.435 0 1 BDAF CC1=Nn2c(nnc2-c2cc(C)[nH]n2)SC1 6786042 ZUUMZERTSHVFKM-UHFFFAOYSA-N 234.288 1.306 0 3 BDAF O=[N+]([O-])O[C@@H]1C[C@@H]2c3ccccc3[C@@H]1[C@@H]2O 101340634 VSCRBMJSUFZPPS-CHWFTXMASA-N 221.212 1.209 0 1 BDAF C[C@H](O)CCCCCC[C@@H](O)C=CC(=O)O 2356561044 NNXXCBGYPOEXLL-WDEREUQCSA-N 230.304 1.710 0 1 BDAF COCCc1ccc([C@@H](O)CNC(C)C)cc1 27522625 NFKGFBGRRLWMTE-AWEZNQCLSA-N 237.343 1.907 0 1 BDAF CCCn1[nH]c(C)c2nc(-c3nccn3C)nc1-2 39454749 NTOKFRPPUTUJCC-UHFFFAOYSA-N 244.302 1.830 0 1 BDAF CCCCCCCCC(=O)N[C@H]1CNC1=O 211367892 WIDAPGAIOCAZMY-JTQLQIEISA-N 226.320 1.352 0 1 BDAF Cc1c(C(N)=O)nc2cccc3c2c1CC3 587211333 PLUUCALLWIVNDT-UHFFFAOYSA-N 212.252 1.741 0 1 BDAF Oc1nc(O)c2nc(C=C3CCC3)[nH]c2n1 587965856 ZAFXMASUHXDSIQ-UHFFFAOYSA-N 218.216 1.331 0 1 BDAF O=C(CO)n1nc2cc1Oc1ccc(F)cc1-2 587873843 OEAPZPLOFHCCEV-UHFFFAOYSA-N 234.186 1.427 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2c(O)ncnc2[nH]1 587961403 FSMITJDUZLVDKR-RQJHMYQMSA-N 246.270 1.216 0 1 BDAF CN(C)C(=O)c1sc(-c2ccncc2)nc1O 169342557 WJSDSPQAGZRUGS-UHFFFAOYSA-N 249.295 1.613 0 1 BDAF O=C(O)c1c(O)[nH]c2cc(Cl)ccc2c1=O 13833637 LUEBZUNLNOBENG-UHFFFAOYSA-N 239.614 1.585 0 1 BDAF O=C1N=C(N2CCOCC2)CN1c1ccccc1 22135 BOJRVVNXGMREKD-UHFFFAOYSA-N 245.282 1.357 0 1 BDAF O=C1CCCN2C=C(Br)SC2=N1 103028469 NCMDVFIYIXFNMM-UHFFFAOYSA-N 247.117 1.905 0 1 BDAF Cc1nnc(/N=c2\ssnc2Cl)o1 100475677 QXJVAZJQJDPXQL-DAXSKMNVSA-N 234.693 1.782 0 1 BDAF Cc1ccc2nc3c(c(=O)n2c1)CCCC3 29327507 PONVZAUGDOWANH-UHFFFAOYSA-N 214.268 1.882 0 1 BDAF C/C=C(\NC(=O)[C@H]1C[C@@]1(C)C(C)C)C(=O)O 26026089 KKCBZCHLCHUXCW-QXZZYDOJSA-N 225.288 1.773 0 1 BDAF O=C1CCc2cc(-n3cccn3)ccc2N1 621430406 VEOMBHFFJDVNSH-UHFFFAOYSA-N 213.240 1.757 0 1 BDAF N=c1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c[nH]1 586884748 IQGOESAZPKTATC-MRVPVSSYSA-N 244.298 1.987 0 1 BDAF CCCCC/C=C(/NCC(=O)O)C(=O)O 1561528143 ABBNVSGBEGZINS-SOFGYWHQSA-N 215.249 1.209 0 1 BDAF CCCCOc1nsnc1OC1CNC1 13777520 HDJWOXFOVDRNKD-UHFFFAOYSA-N 229.305 1.068 0 1 BDAF CC(C)CNC(=O)OCCCc1c[nH]cn1 13782929 PYQHMUJBGCNCOY-UHFFFAOYSA-N 225.292 1.725 0 1 BDAF COC(=O)/C=C(\C)c1ccc(C)c(=O)o1 164939555 NSKQCOJQXSGJLZ-SOFGYWHQSA-N 208.213 1.525 0 1 BDAF CC(C)NC(=O)[C@@H]1CCC(=O)N1C1CCCC1 220589 NWSZGDVTQFVMGH-NSHDSACASA-N 238.331 1.445 0 1 BDAF Cc1cccc([C@@]2(O)CCC(=O)N2C)c1 26826983 YVSSROZPEKIDFD-LBPRGKRZSA-N 205.257 1.392 0 1 BDAF OC12NC(Cc3ccccc31)Cc1ccccc12 27890140 NIGZWJTYZFTTPX-UHFFFAOYSA-N 237.302 1.950 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@H](N)CC(C)C)=C(O)O 69487320 YMUUTOVKCFURHD-RKDXNWHRSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro Fc1ccc(-c2ccc3nncn3n2)cc1 27652683 OMMIVWVAUNUFJK-UHFFFAOYSA-N 214.203 1.930 0 1 BDAF COc1cc2c3c(ccnc3c1O)NC(=O)C2=O 2356792124 JISCONXOAVIGLB-UHFFFAOYSA-N 244.206 1.084 0 1 BDAF Oc1ccc([C@@H](O)CNC2CC2)cc1Cl 33824061 LCXGCEMXCMZRML-NSHDSACASA-N 227.691 1.831 0 1 BDAF CN(C)c1nc2cc3[nH]ccc(=O)c3cc2o1 49124927 OJTKDPBSSSTRHF-UHFFFAOYSA-N 229.239 1.735 0 1 BDAF NC(=O)[C@H]1CCCN(c2ccnc3[nH]ccc23)C1 145258036 JJGPYASUALPFMK-VIFPVBQESA-N 244.298 1.265 0 1 BDAF CCCCC[C@@H]1CC[C@H](C(=O)O)C(=O)O1 95618076 UYZBRJHRPDMUHS-RKDXNWHRSA-N 214.261 1.973 0 1 BDAF endogenous,in-man CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)cnc2[nH]1 587235022 KPTCMDDWNBZNIG-JGVFFNPUSA-N 230.271 1.116 0 1 BDAF N=c1[nH]cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)nc-2[nH]1 587968320 ZDDOLKJXUKFEQZ-XLPZGREQSA-N 227.271 1.397 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@H]1CC=C[C@@H]31 587560937 CNMZJZPWRSIKCT-RITPCOANSA-N 227.223 1.577 0 1 BDAF C[C@H](O)Cc1nc2ccnc(Cl)c2[nH]1 586892548 RQZDPJUOQYAJHL-YFKPBYRVSA-N 211.652 1.535 0 1 BDAF CC(=O)[C@H](C)c1ccc2c(O)nc(O)nc2n1 587562125 YRCGLHVAAWNISR-YFKPBYRVSA-N 233.227 1.129 0 1 BDAF Cc1c(F)ccc2nc(CC3OCCO3)[nH]c12 586908366 NXHLGPJVQSRWIO-UHFFFAOYSA-N 236.246 1.926 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cncc(Cl)c2[nH]1 587123908 KYXOJHWWQPHJHO-CLZZGJSISA-N 228.658 1.969 0 1 BDAF C/C=C/c1oc2c3c([nH]c2c(=O)c1O)OCO3 14684042 CYHGDBJCXMTRFL-NSCUHMNNSA-N 235.195 1.589 0 1 BDAF CN(C)[C@H]1C[C@H](Cc2cc(CO)on2)C1(C)C 2356319396 DLDLWOWCOKBCLN-CABZTGNLSA-N 238.331 1.686 0 1 BDAF C1=C(c2cccnn2)[C@H]2CC[C@H](CC1)N2 100875210 VXTZUYSBQCAVOJ-GXSJLCMTSA-N 201.273 1.774 0 1 BDAF CCCC=CC=C[C@@H]1C[C@@H](O)CC(=O)[C@@H]1CO 2356560830 HBWFPUIBEDBVSO-JHJVBQTASA-N 238.327 1.847 0 1 BDAF O=c1nc(Oc2ccccc2)c(F)c[nH]1 84672539 XFOZPACMHJYOQT-UHFFFAOYSA-N 206.176 1.701 0 1 BDAF Cc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2n1 587155518 NJIFGRSFARTTPZ-UHFFFAOYSA-N 247.233 1.512 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(N)=O)O2 587391157 SMRRYAWUEZHPGK-ZDUSSCGKSA-N 248.282 1.177 0 1 BDAF COc1cc2[nH]c(/C=C/C=C\C(=O)O)nc2cn1 587966969 FOHKFTUXVFRKKX-HZDAAVBUSA-N 245.238 1.621 0 1 BDAF COc1c(C)c(O)c(C=O)c2c1C(=O)OC2 13429657 HGQPKFDLGUXLQI-UHFFFAOYSA-N 222.196 1.192 0 1 BDAF Cn1ncc2c1NC(=O)CN=C2c1ccccc1 169332279 ZOYMRBSPYFAKQH-UHFFFAOYSA-N 240.266 1.210 0 1 BDAF Nc1nc2cc(Cc3ccccc3)[nH]c2c(=O)[nH]1 169714504 ABDGHNXKFPUDCD-UHFFFAOYSA-N 240.266 1.424 0 1 BDAF CN1CC[C@@H](C(=O)c2cncc(C3CC3)c2)C1=O 205754133 UTFXFQHOBGNPLI-LBPRGKRZSA-N 244.294 1.620 0 1 BDAF Cc1cc(C)c2ccc(N3CCNCC3)nc2n1 1651021 YRGOAYZJMMYXBM-UHFFFAOYSA-N 242.326 1.656 0 1 BDAF Cc1ccc2c(c1)-c1c(cnn1CC(=O)O)CO2 3645819 XDNYLYIJGAIABX-UHFFFAOYSA-N 244.250 1.836 0 3 BDAF CC(=O)O[C@@H]1CCCC[C@@H]1N1CCN(C)CC1 103282177 KPLUVBAAESESHN-QWHCGFSZSA-N 240.347 1.108 0 1 BDAF COC(=O)c1c[nH]n2c(=O)c(C(C)C)c(C)nc12 104089146 UMOAUAKQYZTOFY-UHFFFAOYSA-N 249.270 1.241 0 3 BDAF CCC[C@H](O)[C@@H]1C=C[C@@H](C[C@H](C)O)N(C)C1 2356606857 HDTOUDNPLVKBDU-RNJOBUHISA-N 227.348 1.405 0 1 BDAF COc1ccc(C2=NO[C@@H]3CN(C)C[C@@H]23)cc1 73170185 QSEQTQWKHYQGKG-VXGBXAGGSA-N 232.283 1.360 0 1 BDAF N[C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O 224259919 JNIMTHZVAYLUSL-PELKAZGASA-N 239.702 1.608 0 1 BDAF CN1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1 40379205 CZGUWBMWWWXIOR-JTQLQIEISA-N 244.298 1.429 0 1 BDAF BrC1=NO[C@H]2[C@@H]3CC[C@H](C[C@@H]12)N3 49938488 JVMOFQGPXYZTAZ-MVIOUDGNSA-N 231.093 1.234 0 1 BDAF O=C1CCC2(CCCCC2)N1CCCO 96019298 RNCRCAHNJWZDAK-UHFFFAOYSA-N 211.305 1.694 0 3 BDAF COc1ccc(/C=C/C(=O)N2CCCC2=O)cc1 238763834 ZOZBLVYNAYBARF-RMKNXTFCSA-N 245.278 1.857 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(F)cnc2[nH]1 586907652 IINVCYMDLDZNKI-SSDOTTSWSA-N 249.245 1.906 0 1 BDAF Cc1cncc2nc([C@H]3CC[C@@H]3N)[nH]c12 587246815 OHGXXEKTNSWKGY-YUMQZZPRSA-N 202.261 1.471 0 1 BDAF OCc1ccc(-c2nc3cnncc3[nH]2)cc1 586895490 JQXCZOSVVJIQEX-UHFFFAOYSA-N 226.239 1.512 0 1 BDAF CCOC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587398725 HCBMAZMWBFVOBY-SECBINFHSA-N 235.283 1.948 0 1 BDAF CC[C@@H]1C(=O)Cc2cc3c(O)nc(O)nc3nc21 587561783 LBONVVAJYFIQQM-ZCFIWIBFSA-N 245.238 1.055 0 1 BDAF COC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587397683 AHKHMLPAEASIHV-QMMMGPOBSA-N 221.256 1.557 0 1 BDAF N[C@@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)C1CC1 587256055 XRXLXMNSOBNDCI-SNVBAGLBSA-N 243.270 1.555 0 1 BDAF OCc1cccc(CCc2cc(O)c(O)nn2)c1 1772648492 ZKTVNRCNRJWQCW-UHFFFAOYSA-N 246.266 1.165 0 1 BDAF CC(=O)Nc1nccc(-c2cccc(N)c2)n1 1772580547 OJALPJGDHZWIIL-UHFFFAOYSA-N 228.255 1.684 0 1 BDAF Cc1cc(C(=O)CC(=O)C(=O)O)ccc1Cl 13803780 XTTRWYJJKIDXLN-UHFFFAOYSA-N 240.642 1.875 0 1 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195459466 KOQOKGCIWMIQTJ-LBPRGKRZSA-N 204.273 1.764 0 1 BDAF Oc1ncnc2c(-c3cc[nH]n3)nccc12 653723270 LEZKJEIFMXCGGJ-UHFFFAOYSA-N 213.200 1.121 0 1 BDAF Nc1cc2nc(CC3CC3)[nH]c2cc1N 587959040 LHTXTZIZEHKVKL-UHFFFAOYSA-N 202.261 1.680 0 1 BDAF Oc1nc(O)c2cc(C3CCOCC3)cnc2n1 587563440 UAEPZGUENPFVPM-UHFFFAOYSA-N 247.254 1.330 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(N)C1)O2 587389168 IWWSOAUGGASVSD-UHFFFAOYSA-N 232.283 1.402 0 1 BDAF Nc1cc2nc(-c3csc(O)n3)[nH]c2cc1N 587018030 RBHFNFUTCGKGTB-UHFFFAOYSA-N 247.283 1.556 0 1 BDAF Cc1nnc2n1-c1ccccc1COC2 146484586 HEEIZXCFEVISIX-UHFFFAOYSA-N 201.229 1.606 0 1 BDAF COc1cc2c(c(O)c1OC)C(C)=[N+](C)CC2 13460703 CEYOQAZNNIGDHO-UHFFFAOYSA-O 236.291 1.417 0 1 BDAF Cc1cccc(OC[C@H](O)CN[C@@H](C)C[18F])c1 101545867 DIYDLIFSZIZBCW-MQZAOZQUSA-N 240.309 1.682 0 1 BDAF COc1ccc2c(c1)[C@@H]1CNC[C@@H](C2)C1 101023576 GZIFREAWIVCPFE-ONGXEEELSA-N 203.285 1.944 0 1 BDAF Cc1ccc(C(=O)O)cc1N1CC(F)(F)C1=O 27209515 SHOPFZUVLSWSLQ-UHFFFAOYSA-N 241.193 1.675 0 1 BDAF CC1(C)C[C@H]2[C@@H]1CC(=O)[C@]1(C)O[C@@H]2CC[C@H]1O 2356697938 XTBAZDAJWGCPOD-PDNLZKNQSA-N 238.327 1.920 0 1 BDAF CCC[C@@H]1C[C@H](O)[C@H](O)C=CCCC(=O)O1 2356720936 OGGQXAHFTKUSHF-MXWKQRLJSA-N 228.288 1.160 0 1 BDAF COc1ccc2c(c1)/C(=C/[C@H]1C=NC=N1)C(=O)N2 72190045 KKGJVFQBVRACGR-UMWYPWBCSA-N 241.250 1.512 0 1 BDAF investigational C[C@H](CCOC(=O)N1CCC1(C)C)N(C)C 40421548 QLPIWKCAQGXORE-SNVBAGLBSA-N 228.336 1.948 0 1 BDAF C[C@H](c1ccc(C=O)cc1)[C@H]1CC[C@]2(O)CN12 85547891 YPZHFMOHJKURNG-FMVWZJFZSA-N 231.295 1.769 0 1 BDAF biogenic,in-vitro Cc1cc2c(c(C)c1O)O[C@@H](C)[C@@H](O)C2=O 198973068 HDKWMJBKSLIKEN-OIBJUYFYSA-N 222.240 1.334 0 1 BDAF COc1ccc2[nH]c(-c3ncc(N)cn3)nc2n1 587252913 SOAVKDYBTVTJAC-UHFFFAOYSA-N 242.242 1.006 0 1 BDAF Cc1nccc2[nH]c(-c3c[nH]ccc3=N)nc12 587249931 SXKNANSPOKDCTI-UHFFFAOYSA-N 225.255 1.741 0 1 BDAF C/C=C(\C)c1ccc2c(O)nc(O)nc2n1 587561604 SIKOSGYEMNAZDH-ZZXKWVIFSA-N 217.228 1.859 0 1 BDAF O=C1C=CCCN1C(=O)CCc1ccccc1 14658233 GUEXEBNXDLFLBU-UHFFFAOYSA-N 229.279 1.934 0 1 BDAF biogenic,in-vitro c1nc(CCn2cc(CC3CCCC3)nn2)c[nH]1 66103663 SBAPLMPNRPQJSQ-UHFFFAOYSA-N 245.330 1.977 0 1 BDAF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@H](O)CO 100059041 MDVYIGJINBYKOM-LOWDOPEQSA-N 230.348 1.817 0 1 BDAF in-vitro COc1ccc2c3c([nH]c2c1)[C@@H](C(=O)O)NCC3 28948036 HVXBPEBYKAQAIV-LBPRGKRZSA-N 246.266 1.448 0 1 BDAF Nc1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1 25973927 VVONKCREWXTSKD-NSHDSACASA-N 240.266 1.518 0 1 BDAF CC=CC=C1C=Cc2c(C(=O)CO)coc(=O)c21 2356683348 RRVNQKRQVCLIHH-UHFFFAOYSA-N 244.246 1.801 0 1 BDAF NC(=O)c1cc2ccc3occc3c2oc1=O 38976396 XMJBERHJMJGDIQ-UHFFFAOYSA-N 229.191 1.638 0 1 BDAF C[C@@H](O)CCC/C=C/C=C/[C@@H](O)CC(=O)O 72114200 LWHVEMXRYKVHKX-HKSGNEMOSA-N 228.288 1.486 0 1 BDAF NC[C@H](NO)c1c[nH]c2cc(F)ccc12 71341618 MGQCKDDWVUBVIE-JTQLQIEISA-N 209.224 1.286 0 1 BDAF CC1(C)O[C@@H]2C[C@@H]3COC(=O)[C@@H]3C[C@H]2O1 254080504 VVNCWBKXDNMJJQ-FNCVBFRFSA-N 212.245 1.090 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C)cc2[nH]1 587235006 KNTHBNRXTBIAOK-BDAKNGLRSA-N 229.283 1.721 0 1 BDAF Cc1nccc2[nH]c([C@H](N)[C@H](C)F)nc12 587126350 XBAWMAXHTUECMA-YLWLKBPMSA-N 208.240 1.624 0 1 BDAF Cc1cncc2nc([C@@H]3CCOC3)[nH]c12 586910985 FAQSCFSTIIZDIB-MRVPVSSYSA-N 203.245 1.770 0 1 BDAF Cc1nccc2[nH]c([C@H](N)C3CC3)nc12 587255668 MBPWCNIAHYARKM-SECBINFHSA-N 202.261 1.676 0 1 BDAF C/C=C1/C(=O)N2C(C(=O)O)=C3CCCC[C@H]3[C@H]12 13587040 CIJAZLWHLDAZJS-ULYYBGRJSA-N 233.267 1.686 0 1 BDAF CN(C)C1=NCCN1CCC1CCCC1 15924687 LZKVLLLAHRMBEI-UHFFFAOYSA-N 209.337 1.800 0 3 BDAF O=C(O)CSc1nccc(-c2ccncc2)n1 2548584 KVLJNEFLYPNSJR-UHFFFAOYSA-N 247.279 1.715 0 1 BDAF O=c1nc(-c2ccc(Cl)cc2)sc(=O)[nH]1 3612459 NNDRJWMWXOELRQ-UHFFFAOYSA-N 240.671 1.512 0 1 BDAF CC(=O)[C@@]1(C)CC2(CCN(C)CC2)O[C@@H]1C 6001617 JOIPPKPXYFNWHT-VXGBXAGGSA-N 225.332 1.855 0 1 BDAF Nc1nc(Nc2ccc3c(c2)CCC3)cc(=O)[nH]1 27737706 YUPQFUXJUXRXOG-UHFFFAOYSA-N 242.282 1.584 0 1 BDAF in-vivo CC=C[C@@H](O)Cc1cccc(O)c1CO 2356418595 OUIAYMYHBTUCQR-SNVBAGLBSA-N 208.257 1.364 0 1 BDAF COC(=CC(=O)O)c1c(C)oc(C)cc1=O 2356664809 JMMYNIBVDWEZBT-UHFFFAOYSA-N 224.212 1.329 0 1 BDAF CC(C)Sc1cccc(OS(C)(=O)=O)n1 34141690 IFUGFOALXGJNCL-UHFFFAOYSA-N 247.341 1.921 0 1 BDAF O=C(O)c1ccc(OCCCO[N+](=O)[O-])cc1 43069263 ZNBOBRMSFZORFL-UHFFFAOYSA-N 241.199 1.362 0 1 BDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@H]([C@H]1C(=O)O)C21CCCC1 229832697 CEEWFKXHCKFINM-AXTSPUMRSA-N 236.267 1.764 0 1 BDAF O=C(Nc1nnc(-c2cccnc2)o1)C1CCC1 95665404 PJIDFAOZXAMPOF-UHFFFAOYSA-N 244.254 1.870 0 1 BDAF CCCC[C@@H]1CC[C@@H](C(=O)O)C(=O)O1 95618098 AVHURGYCHVYRHG-SFYZADRCSA-N 200.234 1.583 0 1 BDAF endogenous,in-man O=C(c1occc1Cl)N1C[C@H]2CNC[C@@H]2C1 95579294 XXKYVKOMLITFKH-HTQZYQBOSA-N 240.690 1.224 0 1 BDAF CC1=C[C@H](O)CC(C)(C)[C@@]12CC[C@](C)(O)O2 257542122 SJZGKFZUNCXEEW-CYZMBNFOSA-N 226.316 1.981 0 1 BDAF endogenous,in-man CC[C@H](C)OC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 254194055 WZTMXURDBJHVLQ-MBXMOIHESA-N 242.271 1.206 0 1 BDAF C[C@@H](O)[C@@H](O)Cc1ccc2cc(O)ccc2c1 299854194 VURKJRPIIZIBLT-OTYXRUKQSA-N 232.279 1.830 0 1 BDAF C[C@H]1CCO[C@H](c2nc3cnnc(O)c3[nH]2)C1 586916820 FWGGNBWZADQTPX-XPUUQOCRSA-N 234.259 1.546 0 1 BDAF Cc1cc(CO)c(O)c2c1C[C@@H](C)OC2=O 1857552447 YQJFXGMWJVQQTE-SSDOTTSWSA-N 222.240 1.294 0 1 BDAF NC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 13813086 MUCNSTQIBPDHKD-UHFFFAOYSA-N 245.282 1.520 0 1 BDAF O=C(COc1ccccc1)NN1CC=CCC1 29562648 CGIAUDHYTMNINC-UHFFFAOYSA-N 232.283 1.359 0 1 BDAF Clc1ccc(OC[C@H]2N[C@H]3C=C[C@H]32)cn1 6040325 NQMPWENFPVIKKW-KXUCPTDWSA-N 222.675 1.640 0 1 BDAF CN1CCC2=C(N)c3ccccc3N[C]21 2356756030 NWOURGGCWODPDL-UHFFFAOYSA-N 200.265 1.607 0 1 BDAF C/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H]1C 34285619 TXJOTIFCEKOXSM-PUAHGDKPSA-N 212.289 1.901 0 1 BDAF CC(=O)Cc1cc2c(=O)cc(C)oc2cc1O 238747460 ZCRSHBKIDJDVSO-UHFFFAOYSA-N 232.235 1.939 0 1 BDAF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC=C1C(=O)O 473086063 APKHNFGELYOESS-MFDQJXRNSA-N 224.256 1.605 0 1 BDAF CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccoc1 653728712 SVPQDLJPJRKODM-JTQLQIEISA-N 249.266 1.720 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](C1CC1)C3 587561467 IEVHVCZDJYYGRK-SSDOTTSWSA-N 243.266 1.561 0 1 BDAF Nc1ncnc2nc(-c3ccc(CO)cc3)[nH]c12 586895762 XGMOUDBUIMWKAY-UHFFFAOYSA-N 241.254 1.094 0 1 BDAF N[C@H](CS(=O)(=O)c1ccc(Cl)cc1)N=O 957908091 IZIAHIDVASKMNX-QMMMGPOBSA-N 248.691 1.165 0 1 BDAF CC(C)c1nn(C)c2c1[C@H](c1cc[nH]n1)NCC2 962923437 ZAILBFHWMXYXSU-ZDUSSCGKSA-N 245.330 1.502 0 1 BDAF CN(O)C(=O)C[C@@H](O)c1cc(Cl)ccc1O 205985848 HPOHTFNGSSOVQC-SECBINFHSA-N 245.662 1.317 0 1 BDAF CCCCCC(=O)Nc1[nH]cnc1C(N)=O 13215479 KLMGEAKXVLBKAY-UHFFFAOYSA-N 224.264 1.027 0 1 BDAF O=C(O)CSc1nccc(-c2cccnc2)n1 2523478 FSFMHVNNWYNFFV-UHFFFAOYSA-N 247.279 1.715 0 1 BDAF Cc1c(O)cc(O)c2c1[C@](C)(O)[C@H](C)OC2=O 2356335302 XNVSHNAIBWZKBZ-PWCHPLFNSA-N 238.239 1.173 0 1 BDAF O=C(NC1CC1)C1[C@H]2[C@@H]3C4CC5[C@H]3[C@@H]5[C@H]4[C@@H]12 104401318 XUHHGPGOEJXCPW-JAIXVZOYSA-N 215.296 1.269 0 1 BDAF CSCCCCCC[C@@H](N)C(=O)O 56874422 NBXNZQFZGOQQPE-MRVPVSSYSA-N 205.323 1.712 0 1 BDAF in-vitro CC[C@H]1Cc2oc(=O)cc(OC)c2CO1 103193228 GBPMVIAHTDJTEZ-ZETCQYMHSA-N 210.229 1.500 0 1 BDAF CC[C@@H]1C(=O)N2C=CS[C@H]2N(CC)C1=O 28769668 YYGAISHTRHVWSY-XVKPBYJWSA-N 226.301 1.205 0 1 BDAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@]1(CO)[C@@H](O)C2 2356366323 FPABVWPLCLVUBY-MBJXGIAVSA-N 240.343 1.451 0 1 BDAF C[C@H]1Oc2ccccc2O[C@H]1C1=NCCN1 26003846 VDHZQMUHSATNCG-LDYMZIIASA-N 218.256 1.217 0 1 BDAF CC(C)=CC[C@@H]1C=C(CO)C=COC1=O 2356541669 GBGOKTDQCPDZMS-LLVKDONJSA-N 208.257 1.948 0 1 BDAF CC=C1C[C@@H](C)[C@](C)(C(=O)OC)OC1=O 2356671968 QOGMUCMPFUUPLG-RDDDGLTNSA-N 212.245 1.447 0 1 BDAF Cc1nc2nc(=S)n(C)c(O)c2nc1C 139858948 YJHCEEWRHGSUNY-UHFFFAOYSA-N 222.273 1.415 0 3 BDAF C/C(=C/Cc1c(O)ccc2ccc(=O)oc12)CO 138250495 TXAQUMCUNALGRP-MBXJOHMKSA-N 246.262 1.980 0 1 BDAF Cn1c(S(C)(=O)=O)cc2ccccc21 1857605643 UUIFYQMMGOIEGO-UHFFFAOYSA-N 209.270 1.582 0 1 BDAF C[C@@H](CCOC(=O)N1CCCCC1)N(C)C 45497912 BVDJUTIKRAZUNH-NSHDSACASA-N 228.336 1.949 0 1 BDAF in-vitro CSc1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248097 CRDRRPWUSLRFCY-GFCCVEGCSA-N 249.339 1.859 0 1 BDAF OCCc1nc2cccc(OC(F)(F)F)c2[nH]1 586894779 UULIIPNKGIUWDB-UHFFFAOYSA-N 246.188 1.996 0 1 BDAF N[C@H](N=O)c1cccc(NC(=O)C2CC2)c1 957756863 WARCHRXYBYCNBN-SNVBAGLBSA-N 219.244 1.759 0 1 BDAF Cc1ccnc2c1CCN[C@@]2(C)c1nonc1C 963075016 ZCHJKNLVWSEMRR-ZDUSSCGKSA-N 244.298 1.491 0 1 BDAF Cc1cc(C)c([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C 17254478 CXXDMKLMHJBPBQ-HZSPNIEDSA-N 236.311 1.795 0 1 BDAF CC(C)CN1C(=O)c2ccccc2[S@]1=O 1772619452 LDKYECAKPSAZSZ-OAHLLOKOSA-N 223.297 1.821 0 1 BDAF Cc1c(CO)oc(=O)c2c(O)cc(O)cc12 202824415 XPGJGHYAPHTRIM-UHFFFAOYSA-N 222.196 1.005 0 1 BDAF CCOC(=S)c1ncn2ccc(S)nc12 29407020 VJGIRSUGAXRFML-UHFFFAOYSA-N 239.325 1.730 0 1 BDAF CC(=O)O[C@H]1CCCC[C@H]1N1CCN(C)CC1 103282182 KPLUVBAAESESHN-OLZOCXBDSA-N 240.347 1.108 0 1 BDAF Cc1nc(C)n2c(Nc3cc[nH]n3)nccc12 29417281 KBWGYWSQDUDTOD-UHFFFAOYSA-N 228.259 1.813 0 1 BDAF CCc1n[nH]c(CN2CC[C@H](COC)C2)c1C 20915764 RMCLZIHNMLNMCX-NSHDSACASA-N 237.347 1.749 0 1 BDAF O=C(O)CCc1cc(O)cc(O)c1Cl 2356790230 FIFAINOEVYKTFE-UHFFFAOYSA-N 216.620 1.768 0 1 BDAF COc1cccc(C2=NN(C(C)=O)CC2)c1 35882284 CQFGSDLIRKFROE-UHFFFAOYSA-N 218.256 1.652 0 1 BDAF COC(=O)C1=Cc2ccccc2OC(=O)C1 145090049 VYYOBIPGDFUPNQ-UHFFFAOYSA-N 218.208 1.552 0 1 BDAF CC(C)Cc1cc(=O)n(C(=O)N(C)C)o1 299856821 CFMZNJCVZCWKHN-UHFFFAOYSA-N 212.249 1.170 0 1 BDAF Cc1nccc2[nH]c([C@H]3CCOC3)nc12 586911999 NSPQYGBPGMGDCS-QMMMGPOBSA-N 203.245 1.770 0 1 BDAF Nc1cncc(-c2nc3c(Cl)ncnc3[nH]2)c1 587254451 QGGKJNRIEWIICM-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cc(Cl)cnc2[nH]1 587126676 XMXMCIHCVODODS-MHTLYPKNSA-N 228.658 1.969 0 1 BDAF CCCCOc1nsnc1O[C@@H]1CCNC1 13777516 VFPXGXOAANCRRF-MRVPVSSYSA-N 243.332 1.458 0 1 BDAF CNC(=O)CCCc1cccc2c1OCCO2 4423921 IVYHARYOOKCYQZ-UHFFFAOYSA-N 235.283 1.527 0 1 BDAF COc1ccc2c(CN(C)C)cc(=O)oc2c1 7812561 LXMHUJTYIQLCAN-UHFFFAOYSA-N 233.267 1.863 0 1 BDAF Oc1ccc2c(c1)[C@]1(CCC2)CCNC1 27743242 CWLCSZLWTKVXSN-CYBMUJFWSA-N 203.285 1.960 0 1 BDAF CC(C)C[C@@H](C[P@](=O)(O)[C@@H](C)N)C(=O)O 25109241 QHFRXGNHXDUSDR-YUMQZZPRSA-N 237.236 1.308 0 1 BDAF Cc1cc(N)cc(C)c1O[C@H](C)C1=NCCN1 27705560 KYSVXWLIYBMKQN-SNVBAGLBSA-N 233.315 1.655 0 1 BDAF CN(N)c1nnc(Cc2ccccc2)s1 26384732 PVFJGNQYPBDBEJ-UHFFFAOYSA-N 220.301 1.439 0 1 BDAF CC(=O)NCC(=O)c1c[nH]c2cc(O)ccc12 2356799626 UQLLSKOWBROLDK-UHFFFAOYSA-N 232.239 1.192 0 1 BDAF C/C=C\C(=O)N(CCC)[C@H](CC)C(=O)N(C)C 31298018 CYZWCBZIBJLKCV-DHHDDZJSSA-N 240.347 1.668 0 1 BDAF CC1(C)C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3OC4=O 40836264 JKEIRRNWPSYSKM-LCRQACSWSA-N 234.295 1.943 0 1 BDAF CC(=O)c1cc2cc([C@@H](O)CO)oc2cc1O 523041462 DFXCGDYLXYUYLP-JTQLQIEISA-N 236.223 1.367 0 1 BDAF biogenic CC(=O)O[C@H]1[C@@H](O)[C@H]2CC[C@@]1(C)C2(C)C 257525166 QRRSWTCVSAQEPQ-FYLLDIAZSA-N 212.289 1.735 0 1 BDAF endogenous,in-man C[C@H]1CC(=O)O[C@]2(C1)C[C@H]1CC[C@H]2CN1C 257467838 KUBGFNFNLFGTGA-MEWQQHAOSA-N 223.316 1.812 0 1 BDAF endogenous,in-man CC(C)[C@@H](c1nc2cnnc(O)c2[nH]1)N(C)C 587198708 KSQMJUMKLHKGPX-VIFPVBQESA-N 235.291 1.317 0 1 BDAF COCC(=O)Cc1nc2c(Cl)ccnc2[nH]1 587563609 VMQRVAIVUKSFQP-UHFFFAOYSA-N 239.662 1.369 0 1 BDAF Oc1ncnc2[nH]c(COC(F)(F)F)nc12 587126559 YDBYDWCOKJQETF-UHFFFAOYSA-N 234.137 1.095 0 1 BDAF CC(=O)Nc1cc(-c2ccccc2)cc[n+]1[O-] 169322766 YEPANXNVFWKZTA-UHFFFAOYSA-N 228.251 1.945 0 1 BDAF Cc1[nH]n(-c2ccccc2)c(=O)c1N(C)C 71789436 PPHIIDCZQNVOTJ-UHFFFAOYSA-N 217.272 1.540 0 1 BDAF Cc1nn(C[C@H](C)[C@@H](N)N=O)cc1Cl 957595809 PNRFVZBACWIMPW-XNCJUZBTSA-N 216.672 1.532 0 1 BDAF O=C1C=C[C@]2(C[C@H](O)[C@@H](c3ccccc3)O2)O1 13409985 HQBGZDWOMDYFLH-UHTWSYAYSA-N 232.235 1.318 0 1 BDAF CC(=O)c1ccc2c(c1)C[C@@H](C(C)(C)O)O2 14769063 CDXCKYLLBGIPQK-LBPRGKRZSA-N 220.268 1.964 0 1 BDAF COc1cnc(-c2ncccn2)nc1NC(C)C 116194322 WQENZGCWEFQPTJ-UHFFFAOYSA-N 245.286 1.763 0 1 BDAF CC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O 103179679 LUPUMOFEQFTIRX-DTWKUNHWSA-N 228.292 1.482 0 1 BDAF CC1=CC(=O)O[C@]2(C1)C[C@@H]1CC[C@@H]2CN1C 100243858 YBQKKTNDAXVYGX-NTZNESFSSA-N 221.300 1.733 0 1 BDAF in-man CC(C)NC[C@H](O)COc1ccc2[nH]cnc2c1 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in-vitro Cc1ccc(-n2nc(C)c3conc3c2=O)cc1 1857633250 SLCSULUHRPNZMU-UHFFFAOYSA-N 241.250 1.991 0 1 BDAF O=C1C=C[C@@]2(C[C@H](O)[C@H](c3ccccc3)O2)O1 206496235 HQBGZDWOMDYFLH-WCFLWFBJSA-N 232.235 1.318 0 1 BDAF CCN1C(=O)CCS(=O)(=O)c2ccccc21 6806532 ZMEONHVYTFUFSR-UHFFFAOYSA-N 239.296 1.217 0 1 BDAF CCCCC(=O)OCOC(=O)C1=CCNCC1 26728962 OHEFCZQQYVSVHU-UHFFFAOYSA-N 241.287 1.140 0 1 BDAF Cc1ccc(N2CC(=O)S[C@H](C)C2=O)cc1 27890451 SZFMDGRCXDEKOK-SECBINFHSA-N 235.308 1.990 0 1 BDAF COCCc1ccc([C@H](O)CNC(C)C)cc1 27522627 NFKGFBGRRLWMTE-CQSZACIVSA-N 237.343 1.907 0 1 BDAF CCN1CCN=C1C[C@H]1COc2ccccc2O1 27744175 SDUHGVYCALKNEJ-NSHDSACASA-N 246.310 1.951 0 1 BDAF C[C@H](O)CC[C@@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C 2356494061 QKVSBEFUISYFKH-SVNGYHJRSA-N 230.348 1.551 0 1 BDAF CCCC[C@@H](NC(=O)n1ccnc1)C(=O)OC 26177971 JMRLOWOPBJTHSV-SECBINFHSA-N 239.275 1.173 0 1 BDAF COc1ccc2[nH]c3c(c2c1)CCO[C@@H]3C(=O)O 28948077 ZENNAQZPBNWPLL-LBPRGKRZSA-N 247.250 1.875 0 1 BDAF CC[C@](C)(O)CCCCC[C@@]1(O)C=CC(=O)O1 2356829549 IZLDOOASAKSGBW-STQMWFEESA-N 242.315 1.900 0 1 BDAF NS(=O)(=O)OC[C@H]1CCc2ccccc2C1 27997632 ZHXUHYTZGNTNSX-VIFPVBQESA-N 241.312 1.012 0 1 BDAF CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN[C@H]2[C@@]31C 38294439 KYUZJZXIMAWUJY-DRTVCCORSA-N 249.354 1.818 0 1 BDAF CCCC[C@@H]1NC(=O)NC(C)=C1C(=O)OC 653870768 VGKQNYUVCOOBCM-QMMMGPOBSA-N 226.276 1.305 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccnc(Cl)c2[nH]1 587247025 SLKUHUURVKWSMQ-WDSKDSINSA-N 222.679 1.816 0 1 BDAF COc1ccc([C@@]23CCC(=O)N2CCCO3)cc1 169346382 JHVJWYADQLBZNB-AWEZNQCLSA-N 247.294 1.891 0 1 BDAF CCC[C@H]1Cc2oc(=O)cc(OC)c2[C@H](O)O1 1772644137 VTAGIXKLJWOHCH-JVXZTZIISA-N 240.255 1.381 0 1 BDAF CN1CCN=C1CCCc1cccnc1 13491690 MRAPUJDTKUPQRN-UHFFFAOYSA-N 203.289 1.748 0 1 BDAF Clc1cccnc1N1C[C@@H]2CC[C@@H](C1)N2 100051275 YHMHUTGUMYXNHK-IUCAKERBSA-N 223.707 1.676 0 1 BDAF c1cc2c(c3c1C[C@@H]1CNC[C@H]3C1)OCO2 28470179 JCOOLTXCASTQDG-WCBMZHEXSA-N 217.268 1.665 0 1 BDAF O=c1c2c(nc3n1CCCCC3)CCC2 29324772 SPMNQNOXHNXYSJ-UHFFFAOYSA-N 204.273 1.458 0 1 BDAF CCCc1nc(C)c2cnnc(S)n12 29415508 GKBLFYRYGLVWNL-UHFFFAOYSA-N 208.290 1.674 0 1 BDAF CCCCC=CC1=C(C)[C@](O)(CO)OC1=O 2356529620 NIJVXGHTKASCQE-LBPRGKRZSA-N 226.272 1.287 0 1 BDAF CC[C@H](O)[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 2356684866 WWQVFBOISMXNEW-XAVMHZPKSA-N 202.250 1.026 0 1 BDAF CC1=NN2C(=O)COc3ccccc3[C@H]2C1 95584075 MGLDRPPAYDKPNL-SNVBAGLBSA-N 216.240 1.728 0 1 BDAF O=C1Nc2ncccc2/C1=C/c1ncc[nH]1 299824964 FEEUOEUEYJNZGV-VURMDHGXSA-N 212.212 1.297 0 1 BDAF C[C@H](Oc1ccc2c(O)coc2c1)C(=O)O 958011394 VBZBBELMVYIVSR-LURJTMIESA-N 222.196 1.990 0 1 BDAF COc1cc(-c2cccnc2)ccc1C(N)=O 1857606360 ZKEKZOYSJKRFIE-UHFFFAOYSA-N 228.251 1.856 0 1 BDAF O=C(c1ccc(O)cc1)n1nnc2ccccc21 5605102 VNEIZWGICQGELR-UHFFFAOYSA-N 239.234 1.825 0 1 BDAF C[C@@]12CC[C@@H](N)[C@@](CO)(Cc3ccc(O)cc31)C2 13755902 TYULFMDMDFGHME-ILXRZTDVSA-N 247.338 1.696 0 1 BDAF CNC(=S)N[C@@H]1CCCc2ncc(C)cc21 169324384 SOGRCVGBYMBFQT-LLVKDONJSA-N 235.356 1.861 0 1 BDAF CCO[P@]1(=O)N=C(NC#N)N(C)C1(C)C 6004708 UNZXIRGVUSODFR-HNNXBMFYSA-N 230.208 1.324 0 1 BDAF CCc1nc(C2=CCCN(C)C2)oc1OC 29409596 QGZVJIBXGQUSML-UHFFFAOYSA-N 222.288 1.965 0 1 BDAF CC(C)N1CC[C@H](CO)N(C)c2ncccc2C1 2356293782 KEZURXRXESIDMO-CYBMUJFWSA-N 249.358 1.493 0 1 BDAF COc1cccc([C@H](O)C[n+]2ccn(C)c2)c1 26392752 NZYGRVHWBRQFRY-CYBMUJFWSA-N 233.291 1.055 0 1 BDAF Cc1cnccc1-c1nccc2nc(N)nn12 28243585 SKHAGZKAWWZSCM-UHFFFAOYSA-N 226.243 1.077 0 1 BDAF COc1cc2c(cc1OC)[C@H]1CC(=O)N[C@@H]1C2 29240603 OBOBUYASCUAVAV-NXEZZACHSA-N 233.267 1.232 0 1 BDAF CC(=O)c1cc(C(=O)CCC(=O)O)ccc1O 35962932 FJJJMJBCDSICLR-UHFFFAOYSA-N 236.223 1.642 0 1 BDAF NC[C@@H](CCCc1ccccc1)c1nn[nH]n1 36143286 UGXPUCLZKZQXOQ-LLVKDONJSA-N 231.303 1.265 0 1 BDAF COc1cccc2c1OCC(=O)N1N=C(C)C[C@H]21 95582188 BOSKSAXLPWCOTQ-SNVBAGLBSA-N 246.266 1.737 0 1 BDAF COc1cc([C@@H](N)N=O)cc(OC)c1OC 957756745 MGIAMMGTXVUBMJ-JTQLQIEISA-N 226.232 1.436 0 1 BDAF N[C@@H](N=O)c1cccnc1N1CCCCC1 957737300 VZHSHWNGQYMAGX-JTQLQIEISA-N 220.276 1.796 0 1 BDAF CCN1C(=O)c2ccccc2[S@@]1(=N)=O 1772572120 PHQYTABYGQRIMH-AWEZNQCLSA-N 210.258 1.483 0 1 BDAF CCc1cccc(N2CCCC(=O)N2)c1 28765947 LILKSUQBZQVUOK-UHFFFAOYSA-N 204.273 1.880 0 1 BDAF CO[C@H]1CCC(=O)O[C@@H](C)CCC(=O)C1 2356838387 LZMPXUPAQWKNKZ-WPRPVWTQSA-N 214.261 1.466 0 1 BDAF CC[C@H](O)c1nc2ccc(C(=N)N)cc2[nH]1 586901660 WBVUHZFISADACI-VIFPVBQESA-N 218.260 1.290 0 1 BDAF C[C@@]12CCc3cc4c(O)nc(O)nc4nc3[C@@H]1O2 587562484 BRCRLHZXFDMMDR-QPUJVOFHSA-N 245.238 1.212 0 1 BDAF OCc1ccc2nc([C@H]3CCOC3)[nH]c2c1 586911949 MRMPHIRTSJCTOE-VIFPVBQESA-N 218.256 1.559 0 1 BDAF O=C(O)[C@@H]1C=C(c2c(F)cccc2Cl)NO1 957634028 KHVIBXDCOIJZBO-QMMMGPOBSA-N 243.621 1.808 0 1 BDAF C1CC1Nc1nc2nonc2nc1NC1CC1 1857552807 FAYIJIZJHKDJQM-UHFFFAOYSA-N 232.247 1.161 0 1 BDAF CC(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C 2356370991 VLAWFCRDSXWJOV-SVDPJWKOSA-N 212.289 1.735 0 1 BDAF C[C@]12CC[C@@H](CC1=O)[C@@]2(C)CCC(N)=O 102951686 DWICYZHZJVAJOC-AXTRIDKLSA-N 209.289 1.647 0 1 BDAF NC[C@H]1C[C@@]1(C(=O)NC1CC1)c1ccccc1 29127707 ZYQIUGBSDWKKMU-BXUZGUMPSA-N 230.311 1.182 0 1 BDAF CC(=O)[C@@H](O)C=Cc1ccc2c(c1)OCC[C@@H]2O 2356750979 FFPXKNRKWSAAHU-STQMWFEESA-N 248.278 1.466 0 1 BDAF C[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)[C@@H]1O 139812034 QDXTYHGLUXVBDR-ZVBWPKDRSA-N 236.311 1.759 0 1 BDAF CCCC[C@@H]1CC[C@H](C(=O)O)C(=O)O1 95618096 AVHURGYCHVYRHG-HTQZYQBOSA-N 200.234 1.583 0 1 BDAF endogenous,in-man CC(=O)[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587561204 FJTKXCQFCOTFEG-ZETCQYMHSA-N 245.238 1.055 0 1 BDAF Oc1cccc2nc([C@H](O)C3CCOCC3)[nH]c12 586915610 GDLVZEUCUMEMBA-GFCCVEGCSA-N 248.282 1.729 0 1 BDAF O=P(O)(O)Cc1ccnc2ccccc12 621478190 HEDKDKFKIFFFJH-UHFFFAOYSA-N 223.168 1.913 0 1 BDAF COC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)O[C@@H]1C 13783102 YKGSFWJBAXDIPM-FBIMIBRVSA-N 249.266 1.645 0 1 BDAF CCOC(=O)CN/C=C1\C(=O)Nc2ccccc21 3877151 BHRNXLURXVOBFV-YFHOEESVSA-N 246.266 1.132 0 1 BDAF O=C(Cn1cccc1)NCc1cccs1 4100216 LIFWSWUNZZASNM-UHFFFAOYSA-N 220.297 1.866 0 3 BDAF Oc1ccc(-c2nnc(C3(O)CCCC3)[nH]2)cc1 103193192 LFPUBQLQRYXJRT-UHFFFAOYSA-N 245.282 1.939 0 1 BDAF CN1C(=O)N(C)[C@]2(CCCc3ccccc32)C1=O 26494504 RFLFZQCTWFZBCG-AWEZNQCLSA-N 244.294 1.742 0 1 BDAF Clc1cccc2c1O[C@H](C1=NCCN1)CO2 27903501 GCJHHTKFCKHRKW-VIFPVBQESA-N 238.674 1.482 0 1 BDAF COC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086382 AVIUALLCZDJXJX-UHFFFAOYSA-N 247.206 1.857 0 1 BDAF CCC[C@H](Oc1ccc2c(c1)B(O)OC2)C(C)=O 195379744 MXHWKZIUHCTOHK-ZDUSSCGKSA-N 248.087 1.041 0 1 BDAF CN1C[C@H](O)[C@H]2C[C@@H]1c1ccccc1O2 199735626 WYUIPHGYGHWADW-JFGNBEQYSA-N 205.257 1.185 0 3 BDAF CO[C@H]1CC[C@H]2[C@@H]1OCCN2CC1CC1 299843630 VGPCNZFNWSBKEK-SRVKXCTJSA-N 211.305 1.275 0 1 BDAF CN(C)c1ccc(-c2nc3cnncc3[nH]2)nc1 587195610 XVZYIRDUPYQZEF-UHFFFAOYSA-N 240.270 1.481 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(N)ccnc2[nH]1 587961535 GFGXRAUDUXOMKP-HTQZYQBOSA-N 244.298 1.698 0 1 BDAF C/C=C1\[C@H]2CCC[C@]1(N)c1ccc(=O)[nH]c1C2 7990 VTZQFZQSUBTGMD-OJNLVMPOSA-N 230.311 1.831 0 1 BDAF CC[C@@H](O)[C@@H](O)c1cc2ccccc2c(=O)o1 13380365 CRXSSRPVDGICML-ZYHUDNBSSA-N 234.251 1.597 0 1 BDAF endogenous,in-man CC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1 13587861 FSSZVYLSEYZOSN-LLVKDONJSA-N 246.310 1.336 0 1 BDAF C[C@H]1NS(=O)(=O)Nc2c1ccc1cccnc21 205634167 CJQIKWCRRGQFHT-SSDOTTSWSA-N 249.295 1.556 0 1 BDAF CCN(CC)c1cc(=O)n2c(n1)SCCC2 6811685 SJKZDOCRSYZHJC-UHFFFAOYSA-N 239.344 1.585 0 1 BDAF O=C1O[C@H](O)c2c1[nH]cc1nc3ccccc3c2-1 100728969 ZWZABRHIOTTXHX-LBPRGKRZSA-N 240.218 1.829 0 1 BDAF O=c1[nH]ccc2cc(O[C@H]3CCNC3)ccc12 60325626 MJHLFDZNTKULCZ-NSHDSACASA-N 230.267 1.269 0 1 BDAF CC(C)CC(NC(=O)[C@@H](N)CC(C)C)=C(O)O 69487346 HPRJUQBULWKPKP-VIFPVBQESA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC1(C)CCC[C@@]2(O)C3=C(C=C[C@@H]12)C(=O)OC3 2356637385 QYLQQJAXACBYNQ-SMDDNHRTSA-N 234.295 1.967 0 1 BDAF CN1C=c2[nH]c3ccc(Cl)cc3c2=CC1 2356815540 CSWACVSAECRYSX-UHFFFAOYSA-N 218.687 1.285 0 1 BDAF O=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@H]21 36387999 GDANCNZVAKZHEI-FBIMIBRVSA-N 235.283 1.274 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C)nc2[nH]1 587236400 WBPIUTMBSSCVID-HTQZYQBOSA-N 230.271 1.116 0 1 BDAF NC1CCC(c2nc3cnnc(O)c3[nH]2)CC1 587256879 SLGGYQLRIITLFK-UHFFFAOYSA-N 233.275 1.043 0 1 BDAF Oc1nc(O)c2ccc([C@@H]3CCCOC3)nc2n1 587563325 RGWAMQGHTOEPTE-SSDOTTSWSA-N 247.254 1.330 0 1 BDAF Clc1nccc2nc(CC3OCCO3)[nH]c12 586908662 PRICDOQPPDYDDX-UHFFFAOYSA-N 239.662 1.527 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2cc[nH]c(=N)c2[nH]1 586910341 OPDIHMCMJMLJMG-LURJTMIESA-N 246.270 1.180 0 1 BDAF CC(C)(C)OC(=O)N1CC[C@H]([C@H](N)N=O)C1 957692782 DETAFIDIAGJVIM-JGVFFNPUSA-N 229.280 1.295 0 1 BDAF Cc1c(C(=O)O)c2ccccn2c1CN 1772631803 QJGPPYVHHPWIEP-UHFFFAOYSA-N 204.229 1.405 0 1 BDAF Sc1nc(N2CCCCC2)c2cn[nH]c2n1 5973874 BOOXRPKWYUWMCD-UHFFFAOYSA-N 235.316 1.632 0 1 BDAF CC[C@H](C)C(NC(=O)[C@H](N)C(C)C)=C(O)O 100388821 QRRRFSIKXPSBKO-JGVFFNPUSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccoc1 61929356 UHNLEMDGWIPFEL-GFCCVEGCSA-N 237.255 1.447 0 3 BDAF COCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26020515 MNLVEBNHODBKKS-HXOPTJOXSA-N 241.287 1.154 0 1 BDAF CCn1c(C2=CCNC=C2)nc2cnccc21 28397598 BZMKQEIOIVXIPJ-UHFFFAOYSA-N 226.283 1.952 0 1 BDAF COC(=O)C1=C[C@@H]2CCC[C@]1(O)[C@@H](C(C)=O)C2 195499387 SNDQMKAHNIJHJE-BREBYQMCSA-N 238.283 1.226 0 1 BDAF CO[C@H]1CCN2[C@@H]3C=CC4=CC(=O)O[C@]4(C3)[C@H]2C1 95884255 YKLWRYOORWTCQQ-CZXHOFHRSA-N 247.294 1.030 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cccc(C(=O)O)c2[nH]1 587124959 QCFFQFLZTXFHBQ-XRGYYRRGSA-N 237.234 1.619 0 1 BDAF N=c1cc2nc(C3=CCCC3)[nH]c2c[nH]1 586884565 QXSXXBXBXVGBGG-UHFFFAOYSA-N 200.245 1.938 0 1 BDAF COC(=O)C[C@H](C)Cc1nc2cncnc2[nH]1 587785085 LECFZCUTIGFETN-SSDOTTSWSA-N 234.259 1.095 0 1 BDAF CC(=O)c1coc(=O)c2c(O)cc(O)c(C)c12 13306134 SPSQJQKIAFEDOF-UHFFFAOYSA-N 234.207 1.715 0 1 BDAF CCc1nccnc1[C@H]1CN2CC[C@H]1C2 13448250 JDQFUQVGFYGHNP-UWVGGRQHSA-N 203.289 1.458 0 1 BDAF Cc1cn(-c2nccc3[nH]c(=O)ccc23)cn1 13731336 COQVGVKIHGUCRT-UHFFFAOYSA-N 226.239 1.417 0 1 BDAF Cc1cccc2oc(N3CCN(C)CC3)nc12 13780580 UKLYYIGLGDTEER-UHFFFAOYSA-N 231.299 1.888 0 1 BDAF CCC(=O)Nc1cc(OC)nc(SC)n1 14975591 GJFHACCFGHVGBN-UHFFFAOYSA-N 227.289 1.556 0 1 BDAF Nc1nc2c(c(=O)[nH]1)NC[C@@H]2Cc1ccccc1 169714493 SRZKQXMAAAAYDI-VIFPVBQESA-N 242.282 1.104 0 1 BDAF C/C=C(\NC(=O)/C=C/c1ccccc1)C(=O)O 26025977 YUMSWZVJJPYPJL-JHCROYGQSA-N 231.251 1.804 0 1 BDAF O=C1O[C@@H](O)c2c1[nH]cc1nc3ccccc3c2-1 100728971 ZWZABRHIOTTXHX-GFCCVEGCSA-N 240.218 1.829 0 1 BDAF O=C(c1ccccc1)N1C[C@@H]2CNC[C@H](C2)C1 101570437 BNXKZZZGHZDNKA-RYUDHWBXSA-N 230.311 1.368 0 1 BDAF c1nc(NCCCc2c[nH]cn2)c2nc[nH]c2n1 28644522 SFRIXAXFEKPVBF-UHFFFAOYSA-N 243.274 1.121 0 1 BDAF C[C@H](CO)CCOc1ccc(C(=O)O)cc1 59153147 CJYWRXWBFZXCDS-VIFPVBQESA-N 224.256 1.782 0 1 BDAF CCN(CC)CCN(N)c1nc2ccccc2o1 29409979 HBJXQFFSAPZQEK-UHFFFAOYSA-N 248.330 1.850 0 1 BDAF Cc1cc2c(c(C)c1CO)[C@H](O)[C@@H](C)[C@@H]2O 2356477764 GRWDXUUVOJFLTC-AQUOVQTQSA-N 222.284 1.512 0 1 BDAF Cc1ncnc2c1ncn2-c1cccc(CO)c1 45258586 UAAVNFUORMXOQS-UHFFFAOYSA-N 240.266 1.616 0 1 BDAF COc1ccc2nc([C@@H]3O[C@H]3C)[nH]c2n1 586916786 DHELPXGXEKPNKC-YLWLKBPMSA-N 205.217 1.426 0 1 BDAF N=c1[nH]cc2nc(/C=C/c3ccsc3)nc-2[nH]1 587026285 SYMPZBKGJARVAX-OWOJBTEDSA-N 243.295 1.949 0 1 BDAF CCCOc1ccc([C@@H](O)P(=O)(O)O)cc1 13441055 JTECNKCKOOKXDW-JTQLQIEISA-N 246.199 1.644 0 1 BDAF CN(C)C(=S)C1=CC[C@@H]2CC[C@H]1N2C 13519458 SCGFJBIGWSECTN-PSASIEDQSA-N 210.346 1.668 0 1 BDAF COC(=O)c1cccn1C(=O)n1cccc1 1614263 YQMHQXFIFFTEBQ-UHFFFAOYSA-N 218.212 1.593 0 1 BDAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@@H](C)N1 28867441 XOPVRJBKVCGQDU-XCBNKYQSSA-N 245.282 1.311 0 1 BDAF Cc1ncn2c(Nc3cccnc3)nncc12 29414416 LTZACWQAKKBCED-UHFFFAOYSA-N 226.243 1.571 0 1 BDAF C[C@H](O)C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O 2356549061 PKWNCVDFYCIMGY-CYZMBNFOSA-N 228.332 1.616 0 1 BDAF COC(=O)/C=C(\C)NOCC(F)(F)F 72190241 FQBBXXDNRPRBPK-HWKANZROSA-N 213.155 1.147 0 1 BDAF O=c1cccc(Cc2ccccc2)n1O 96270373 VSEFGEXKMSLHPO-UHFFFAOYSA-N 201.225 1.676 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(O)c2[nH]1 587236542 XONGBOBUUFWOCY-BQBZGAKWSA-N 231.255 1.118 0 1 BDAF COc1cncc2nc(-c3cncc(N)c3)[nH]c12 587254631 SNBRDYDQUYIUSC-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF c1cc2c(c(-c3nn4cnnc4s3)c1)OCC2 1857558956 LALKKGJCLCLOFV-UHFFFAOYSA-N 244.279 1.788 0 1 BDAF COC(=O)[C@@H]1CC=C[C@@H](C)[C@H]1C(=O)OC 5218084 UDBQYTMLNSEJBB-IWSPIJDZSA-N 212.245 1.161 0 1 BDAF CC[C@H](CN1C=CN(C)/C1=C\N=O)N(C)C 209139713 AOKLMYSUJJKFTM-MXBGMFSPSA-N 224.308 1.611 0 1 BDAF O=C1OCCC=C1[C@@H](O)CCc1ccccc1 3965596 AFRHKCUBALGPNX-ZDUSSCGKSA-N 232.279 1.853 0 1 BDAF CCC[C@](C)(O)[C@H](O)[C@]1(C)C[C@H](C)C(=O)O1 2356375441 CMRPPBFRISETMO-VGDYDELISA-N 230.304 1.240 0 1 BDAF CCN(CC)CCNC(=O)c1ccnc([18F])c1 101781948 IEEJYKAJNFSWNE-HSGWXFLFSA-N 238.297 1.292 0 1 BDAF Cc1ccc(N/C(N=O)=C2\NON=C2N)c(C)c1 103990811 XPLDMFVBFPKDBL-PKNBQFBNSA-N 247.258 1.458 0 3 BDAF Cc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1 101117548 BLHTUECGVKSCNG-POHAHGRESA-N 235.239 1.138 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@H]1CCCN1)=C(O)O 69487785 XJVYBNKSRIDTDB-HTQZYQBOSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro C=CC[C@@H](C(N)=O)N1C[C@@H](CCC)CC1=O 33975666 QXOVTMVRAFZVHN-UWVGGRQHSA-N 224.304 1.065 0 1 BDAF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@@]32C)[C@H]1O 2356538067 QDXTYHGLUXVBDR-SSLNLQFTSA-N 236.311 1.759 0 1 BDAF O[C@H]1CO[C@H](/C=C/c2ccccc2)OC1 238745456 AWGIRTJPUGDYCN-PKRZQGHMSA-N 206.241 1.434 0 1 BDAF COC(C)(C)[C@]1(O)CC[C@@H](C)CC1=O 3589297 BHLUHWXCQDNTHP-KCJUWKMLSA-N 200.278 1.532 0 1 BDAF C[C@@]12CCCC=C1c1c(nc[nH]c1=O)O2 103252086 CMNCRHHVILVVIP-LLVKDONJSA-N 204.229 1.488 0 1 BDAF CCOC(=O)CNc1nc2ccccc2c(=O)o1 27548588 BMOUPDUSFIUUHE-UHFFFAOYSA-N 248.238 1.163 0 1 BDAF CC=C(C=C(C)CC[C@H](O)[C@H](C)C(N)=O)CO 2356516108 LNSBFHJMWYVCRZ-JQWIXIFHSA-N 241.331 1.134 0 1 BDAF C[C@@H](O)CC[C@@H](OS(=O)(=O)O)C(C)(C)C 2356787748 VQSGMHOZLONAQQ-HTQZYQBOSA-N 240.321 1.382 0 1 BDAF COC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO 34570740 XCZTYYQNVNLGKI-UZAOFVRNSA-N 240.299 1.474 0 1 BDAF in-vitro CC1(C)C(C)(C)C1(Br)C(N)=O 40976935 WWAOVVPKLMQOKD-UHFFFAOYSA-N 220.110 1.671 0 1 BDAF CC(C)C1=NN(C(N)=O)[C@@](O)(C(F)(F)F)C1 40894690 SBSSUFSGQJSFKN-ZETCQYMHSA-N 239.197 1.034 0 1 BDAF CO[C@H](C)CCOCN1C=CN(C)/C1=C/N=O 148114876 SYNSRPRFYOYMKQ-UBYNWHESSA-N 241.291 1.669 0 1 BDAF CC(C)(O)[C@@H]1Cc2cc(CCCO)ccc2O1 238779190 HTAVETVWFFKSBT-ZDUSSCGKSA-N 236.311 1.686 0 1 BDAF CN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1 256456629 YTQPNFFSFYEBDV-NSHDSACASA-N 241.338 1.840 0 1 BDAF CC1=NCC(=O)Nc2cc(C(=O)O)ccc21 473154212 FHJJTEKLPSDMCL-UHFFFAOYSA-N 218.212 1.146 0 1 BDAF FC(F)(F)OCc1nc2cncnc2[nH]1 587123620 JEJFPZSESLNPRB-UHFFFAOYSA-N 218.138 1.389 0 1 BDAF C/C=C/C(=O)O[C@H]1[C@@H](C)O[C@@H]2OC(C)(C)O[C@H]12 2178317124 BYSRCBPAUDRGLY-QWYJCJKYSA-N 242.271 1.371 0 1 BDAF CN1CCc2cnn(C)c2[C@H]1c1cccc(O)n1 963954399 JHWDZPONLZGKLU-CYBMUJFWSA-N 244.298 1.098 0 1 BDAF C=CC[C@H]1C(=O)NC(=S)N[C@H]1CCC 215942358 JRWVBDKWTCHFFD-SFYZADRCSA-N 212.318 1.352 0 1 BDAF c1ccc(COc2ncnc3n[nH]nc23)cc1 4430872 WQQDOIRRSOBLOD-UHFFFAOYSA-N 227.227 1.327 0 1 BDAF C[C@H]1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(=O)O 13335826 XQMQNQUWBFJLCF-YICOTJJRSA-N 228.288 1.175 0 1 BDAF CN1C[C@@H]2C[C@H](C1)CN(C(=O)c1ccccc1)C2 1842187 MEMXGPHDTUPHHO-BETUJISGSA-N 244.338 1.710 0 1 BDAF CCCCNC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 102584688 KHDUOMPZLGJNQN-ZNSHCXBVSA-N 237.299 1.426 0 1 BDAF Cc1no[n+]([O-])c1Sc1ccccc1 26977178 RFQJEKUCEHDILL-UHFFFAOYSA-N 208.242 1.768 0 1 BDAF COc1ccccc1N1CCCC(=O)N1 28766312 MRHNACKXMWHPJD-UHFFFAOYSA-N 206.245 1.327 0 1 BDAF CCCC=Cc1oc2c(c(=O)c1O)C(=O)N[C@@H]2C 2356494550 HMBMGHWBIGFCDL-SSDOTTSWSA-N 249.266 1.963 0 1 BDAF BrC1=NO[C@@]2(C1)CN1CC[C@H]2C1 73162966 JDEFLZPKXLSGNJ-XPUUQOCRSA-N 231.093 1.189 0 1 BDAF O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12 96908038 MRSMCAHWRPSCMM-SECBINFHSA-N 236.702 1.310 0 1 BDAF COCC(=O)Cc1nc2ccc(OC)cc2[nH]1 587562877 IJYOXMCIAWCYRW-UHFFFAOYSA-N 234.255 1.330 0 1 BDAF CCOC1=Cc2nc3nc(O)nc(O)c3cc2C1 587559207 GDCOVSVPPOZFPU-UHFFFAOYSA-N 245.238 1.370 0 1 BDAF N[C@@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)C1CC1 587255673 MKCDDQMYEIMKON-SNVBAGLBSA-N 249.245 1.810 0 1 BDAF COc1cc2nc(COCCN)[nH]c2cc1C 587244790 KPRUYOCDQBNFRG-UHFFFAOYSA-N 235.287 1.355 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)cnc2[nH]1 587235024 KPTCMDDWNBZNIG-YUMQZZPRSA-N 230.271 1.116 0 1 BDAF C[C@H](C(=O)O)n1c(O)cc2ccccc21 957968188 YBOIKJJNAFJPSE-SSDOTTSWSA-N 205.213 1.993 0 1 BDAF CC1(C)[C@H]2CC[C@@]3(C2)CS(=O)(=O)[N@@]2O[C@@]213 1857623867 FFWFDGNDTZYXOE-CDEVMZEPSA-N 229.301 1.100 0 1 BDAF CCC1(CC)NC(=S)N(c2ccccn2)N1 1772587061 IKIVFAZAXVRICL-UHFFFAOYSA-N 236.344 1.797 0 1 BDAF CCN(C)CCOc1ccc(OC)nc1 13444157 DVRJDPSWZHTUEX-UHFFFAOYSA-N 210.277 1.421 0 1 BDAF COc1cc2c(cc1O)CC[C@]1(CN=CN1)C2 13743746 XCYCAAYKUWMIIN-CYBMUJFWSA-N 232.283 1.260 0 1 BDAF O=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21 13829819 GDANCNZVAKZHEI-IEBDPFPHSA-N 235.283 1.274 0 1 BDAF CCc1nsc([C@@H]2CN3CC[C@H]2C3)n1 1488596 DBCPVPWTBWULAO-JGVFFNPUSA-N 209.318 1.520 0 1 BDAF N=C1NC2=C(C3CCCCC3)N=CC=C[C@H]2N1 53151185 AOVTZCHFEAXBMZ-SNVBAGLBSA-N 230.315 1.915 0 1 BDAF Cc1oc2c(c(=O)c1C)[C@@H]1CC[C@@H](C2)N1C 100900386 WBTZDCUVPGAROE-UWVGGRQHSA-N 219.284 1.948 0 1 BDAF in-vitro C1=C(c2cncnc2)[C@H]2CC[C@H](CC1)N2 100218351 PAOZWTXNJKJBTG-CMPLNLGQSA-N 201.273 1.774 0 1 BDAF NC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 101416141 GJUSPXYMRWRUHA-POYBYMJQSA-N 230.189 1.002 0 1 BDAF O=C1NC(=O)C(Nc2ccccc2)=C1Cl 63539936 HHZQTBBGRKAUIJ-UHFFFAOYSA-N 222.631 1.205 0 1 BDAF COc1cc2c(c(O)c1OC)c(=O)ccn2C 27870584 GKPRHOAFIWRSGA-UHFFFAOYSA-N 235.239 1.261 0 1 BDAF NCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3 29478034 NSGVZGCSZFVTKK-ZIAGYGMSSA-N 243.354 1.179 0 1 BDAF CC=Cc1cc2c(c(=O)o1)[C@@H](O)C[C@H](C)O2 2356549471 CJYYHIQJJHOGBG-CBAPKCEASA-N 222.240 1.877 0 1 BDAF OCC=CC=C[C@@H]1Cc2cc(O)cc(O)c2O1 2356843941 NQXQVSUQVNEFEV-LLVKDONJSA-N 234.251 1.506 0 1 BDAF C[C@H](CC(=O)O)C[C@@]1(O)C[C@H]2CC[C@H]1CN2C 139369680 YWVYEZNFPRWGMM-LSCVPOLPSA-N 241.331 1.333 0 1 BDAF endogenous,in-man CC[C@H]1OCCC[C@@H]1c1nc2c(O)ncnc2[nH]1 586911167 KQTMXUZRQFSZOL-JGVFFNPUSA-N 248.286 1.731 0 1 BDAF COc1cc2nc([C@H](N)C3COC3)[nH]c2cc1C 587255900 TVLFBBNBLXEVLK-GFCCVEGCSA-N 247.298 1.526 0 1 BDAF Nc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1N 586899820 SOKAGUZDQANJHO-OCAPTIKFSA-N 246.314 1.746 0 1 BDAF O=C1CCC[C@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 100037974 ZSBXGIUJOOQZMP-GUIRCDHDSA-N 248.370 1.872 0 1 BDAF COc1cccc(C[C@@H]2CCCN(C(=N)N)C2)c1 1772615793 YLJPLOYBNUPMHQ-LBPRGKRZSA-N 247.342 1.843 0 1 BDAF COc1ccc2c(c1)C[C@@H](CNC(C)=O)CO2 13781818 RTIMESLYVGWXTE-JTQLQIEISA-N 235.283 1.382 0 1 BDAF COc1ccc2c(c1)Nc1nc[nH]c(=O)c1C2 8536357 QTDFLYWPHIGGCP-UHFFFAOYSA-N 229.239 1.426 0 1 BDAF Cc1cc([C@]2(O)CCC[C@@H]3CC[C@H]2N3)on1 72179455 WSVQLAYQNDPDAM-FOGDFJRCSA-N 222.288 1.475 0 1 BDAF C[C@@H](NC(=O)P(=O)(O)O)C1CCCCC1 34117646 DFBCBGRDZHMYBK-SSDOTTSWSA-N 235.220 1.843 0 1 BDAF COCc1c([C@H](C)O)cc(O)c(C)c1OC 95586044 VGUIDVOAJKITDB-QMMMGPOBSA-N 226.272 1.909 0 1 BDAF COc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2n1 586895973 DMRBMZADUCEEBX-DTORHVGOSA-N 247.298 1.985 0 1 BDAF Cc1ccnc2[nH]c(Cc3ccc(=N)[nH]c3)nc12 587254814 PVDMZUUWHWMSGM-UHFFFAOYSA-N 239.282 1.665 0 1 BDAF Cc1cncc2nc(-c3nn(C)c(O)c3F)[nH]c12 587155387 KSMZTOJYCPPVJL-UHFFFAOYSA-N 247.233 1.512 0 1 BDAF CN(C)CCCOc1cc(-c2ccncc2)[nH]n1 13861430 JDNYBRSFHAMNJO-UHFFFAOYSA-N 246.314 1.802 0 1 BDAF CCCNc1nc2nonc2nc1NCCC 3158771 ZQALELGLSKMZDJ-UHFFFAOYSA-N 236.279 1.657 0 1 BDAF Clc1ccc(N2C[C@@H]3C[C@@H]2CCN3)cn1 100068280 KFMJQCWVEWEXSI-IUCAKERBSA-N 223.707 1.676 0 1 BDAF CC=Cc1c(O)ccc2c1O[C@](C)(O)C2=O 2356689963 GZPGDNHQINDYSK-LBPRGKRZSA-N 220.224 1.709 0 1 BDAF Nc1nnc2ccc(-c3ccccc3)cn12 63539460 FZRQOLPYIUHEQW-UHFFFAOYSA-N 210.240 1.979 0 1 BDAF COc1ccc(CC2=NO[C@@H]3CN(C)C[C@@H]23)cc1 73156910 NIMPWROAHBNIDJ-GXTWGEPZSA-N 246.310 1.554 0 1 BDAF O=C(O)/C=C(\O)CCCCCCC(=O)O 220589765 ZFONAUHRORWDHV-FPLPWBNLSA-N 216.233 1.938 0 1 BDAF in-vitro Cc1cccc2ccn(CC3=NCCN3)c12 653843971 FDJBDHRFRUZVAE-UHFFFAOYSA-N 213.284 1.951 0 1 BDAF Cc1cccc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586887073 DMRCUXCZMDFMNQ-MRVPVSSYSA-N 234.255 1.249 0 1 BDAF CCOCCOCc1nc2ccc(C)nc2[nH]1 587777692 BRYRWVXTDSGQHW-UHFFFAOYSA-N 235.287 1.819 0 1 BDAF CC(C)[C@](C)(O)c1nc2ccc(CCO)cc2[nH]1 586885778 CYEJNQHTAVCDIC-AWEZNQCLSA-N 248.326 1.961 0 1 BDAF OCCc1nc2cc(Br)ncc2[nH]1 586894396 CLFZUJICMRMYDE-UHFFFAOYSA-N 242.076 1.255 0 1 BDAF CC(C)[C@H](N)c1nc2c(Cl)ncnc2[nH]1 587259264 RUTWALVWQCGOFT-YFKPBYRVSA-N 225.683 1.662 0 1 BDAF Cn1c(C[C@@H](N)N=O)nc2ccccc21 957968170 IZHVGRDMYNSPGY-VIFPVBQESA-N 204.233 1.167 0 1 BDAF CC(=O)[C@@H](N=O)C(=O)Nc1ccc(C)cc1C 957688416 IKSJFVBWUVZXAB-LLVKDONJSA-N 234.255 1.966 0 1 BDAF COc1cccc2[nH]cc([C@@H](N)N=O)c12 957950221 BOJLXRDJVQTUAP-JTQLQIEISA-N 205.217 1.900 0 1 BDAF C[C@H]1CO[C@]2(c3ccccc3)CCC(=O)N12 5809982 ZDBOTWJOWGUVAN-GWCFXTLKSA-N 217.268 1.881 0 1 BDAF Nc1nc(N)c(-c2ccccc2)c(CCCO)n1 13559291 YZNAOFOUJPSQCR-UHFFFAOYSA-N 244.298 1.233 0 1 BDAF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC=C1CCO 14448743 MOXJTUNOIGNZKZ-QSFUFRPTSA-N 224.300 1.903 0 1 BDAF endogenous,in-man COc1ccc2c(OC)cc(=O)n(C)c2c1OC 14684904 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BDAF CC[C@H](C)[C@H]1C(=O)OCc2ccc(C=O)n21 238735665 DTQAIBGECRUYJX-KWQFWETISA-N 221.256 1.945 0 1 BDAF O=C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 257537424 RYLSVBDVGRSVHE-OSRDXIQISA-N 248.370 1.524 0 1 BDAF NC(=O)CCSC(=S)[C@H]1CCC=C1N 263591113 BXCIIXUAVWPWTQ-LURJTMIESA-N 230.358 1.175 0 3 BDAF CC(C)n1nc(-c2ccon2)c2c(N)ncnc21 653779559 XDCYXAKOLDNLEM-UHFFFAOYSA-N 244.258 1.644 0 1 BDAF C[C@H](Cc1nc2cccnc2[nH]1)N(C)C 587192703 ZONNIEVOJVVZFH-MRVPVSSYSA-N 204.277 1.451 0 1 BDAF CC[C@H](O)c1nc2c(S)nc(S)nc2[nH]1 586900800 MWGZJXGVCANSFM-VKHMYHEASA-N 242.329 1.374 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)c(F)cc2[nH]1 587233887 BLDDEXBWZFRPCH-HTQZYQBOSA-N 247.273 1.860 0 1 BDAF Fc1ccc2c(c1)CC[C@@H]1CNCCCN21 1772601966 PNRLOQPCRUSVQP-GFCCVEGCSA-N 220.291 1.940 0 1 BDAF Cc1ccc(OC(=O)P(=O)(O)O)cc1 3653708 OPEPIMRGZUJTBS-UHFFFAOYSA-N 216.129 1.672 0 1 BDAF CC=C(C)C(=O)OCN1[C@H]2CC(O)C[C@H]1C2 2356331856 SNECHSBCFLJKND-NXEZZACHSA-N 225.288 1.051 0 1 BDAF 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O=Cc1ccc(-c2c(O)ccc(O)c2C=O)o1 29123373 OTLYCJPTFLXXRM-UHFFFAOYSA-N 232.191 1.983 0 1 BDAF CCc1nc(=O)[nH]cc1-c1ccc(O)cc1 26467623 ASZKHTKIUCZDII-UHFFFAOYSA-N 216.240 1.705 0 1 BDAF CC[C@@H](C)C[C@H](O)c1cc(=O)c(CO)co1 2356461100 VWXRIXPWCVYPKR-KCJUWKMLSA-N 226.272 1.602 0 1 BDAF CN1CCCC(=Cc2ccc(O)cc2)[C@H]1C(=O)O 2356871502 YBOIZALRJMLJJR-ZDUSSCGKSA-N 247.294 1.954 0 1 BDAF CNC(=S)N1CCC(c2ccccc2C)=N1 64622103 YJIQHNRFDCZNPR-UHFFFAOYSA-N 233.340 1.909 0 1 BDAF O=c1c2c(on1Cc1ccccc1)CCNC2 95590669 RPXJWSYWZRIUNN-UHFFFAOYSA-N 230.267 1.135 0 1 BDAF CCCC(=O)O[C@H]1C[C@H]2CCC[C@H]1N2C 299807902 CXQQPNRSVKJZRF-MXWKQRLJSA-N 211.305 1.955 0 1 BDAF Oc1nc(O)c2cc([C@@H]3CCCOC3)cnc2n1 587563674 VMTHBPJDBIVYRW-SSDOTTSWSA-N 247.254 1.330 0 1 BDAF N[C@@]1(c2nc3cncc(Cl)c3[nH]2)CCOC1 587247407 RJJLMODNAXJUQZ-JTQLQIEISA-N 238.678 1.186 0 1 BDAF NC(=O)c1ccc2nc([C@H](N)C3CC3)[nH]c2c1 587255540 KGHHXJTYRZDZHB-SNVBAGLBSA-N 230.271 1.072 0 1 BDAF CC(=O)c1ccc2c(c1)C[C@H](O)C(C)(C)O2 13305738 IRQRBOZPLBEYPS-LBPRGKRZSA-N 220.268 1.964 0 1 BDAF O[C@@]1(c2nc3ccccc3o2)CN2CCC1CC2 13740305 PHIWWVQJDXZJTI-AWEZNQCLSA-N 244.294 1.741 0 1 BDAF C1CC1c1nsc([C@H]2CN3CC[C@@H]2C3)n1 13885776 MWHKGPNUYCNZOX-BDAKNGLRSA-N 221.329 1.835 0 1 BDAF O=c1cc(CC2CCCCC2)[nH][nH]c1=O 205770186 MGYRWLUCOHDAFI-UHFFFAOYSA-N 208.261 1.186 0 1 BDAF CCn1ncc2cc(CCCO)cnc21 40379898 VCNQUKPBETZYAT-UHFFFAOYSA-N 205.261 1.376 0 1 BDAF COC(=O)CCc1oc(C)c(C)c1C(=O)OC 220673607 MFKPJHLTDVYRGX-UHFFFAOYSA-N 240.255 1.789 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CC[C@H](N3)[C@@H]12 49807587 HPVKYWVVQJQEGX-XZBKPIIZSA-N 231.093 1.234 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cccc(O)c2[nH]1 587125663 TYSQDLLQDZTOGE-SVGQVSJJSA-N 209.224 1.626 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc(F)cnc2[nH]1 587126262 WBJUEHCPERQTFE-FBCQKBJTSA-N 212.203 1.455 0 1 BDAF Cc1ccc2nc(CC3OCCO3)[nH]c2n1 586907703 IWPPWXBSSKIGPU-UHFFFAOYSA-N 219.244 1.182 0 1 BDAF C=C1N=C2N=C(C)NN2C(C)=C1CCC(=O)O 958004497 FSIJXIFAKKLGHM-UHFFFAOYSA-N 234.259 1.247 0 1 BDAF O=C(O)/C=C/C(=O)Oc1ccc(Cl)cc1 6093102 ZQAHOENZMFACFJ-AATRIKPKSA-N 226.615 1.886 0 1 BDAF in-vitro CCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 5964860 FXENFQRQJUHCSD-WSQKDGNHSA-N 225.288 1.917 0 1 BDAF CC(C)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13116456 MQZLINDXEIXGOM-ZDCRXTMVSA-N 237.299 1.282 0 1 BDAF Nc1ccc(C(=O)c2ccccc2F)c(N)n1 14945659 BIMMWHUUYFSZAE-UHFFFAOYSA-N 231.230 1.616 0 1 BDAF c1nc(-c2cn(CC3CC3)cn2)cc2[nH]nnc12 1857765317 JKQLIDDJQPWZHO-UHFFFAOYSA-N 240.270 1.626 0 1 BDAF O=C1NC2(CCCC2)[C@@H]2CCCC[C@@]12O 1619827 GMYKAIZHDQPSLL-CABZTGNLSA-N 209.289 1.350 0 1 BDAF C[C@H]1CCCC(=O)CCC[C@H](O)CC(=O)O1 2356395605 UGSHFXUEHSFCBA-ONGXEEELSA-N 228.288 1.592 0 1 BDAF CC(C)(C)N1C[C@]23CC[C@@H](C[C@@H]2C1=O)O3 102784210 WLPACXWTHIHSEK-YGOYTEALSA-N 209.289 1.565 0 1 BDAF C/C(=C\c1ccc(Cn2ccnc2)[nH]1)C(=O)O 27989840 MZMXUGVOKQXAHS-RMKNXTFCSA-N 231.255 1.747 0 1 BDAF CCCC=CC=C[C@@H]1C[C@H](O)CC(=O)[C@H]1CO 2356560828 HBWFPUIBEDBVSO-AGIUHOORSA-N 238.327 1.847 0 1 BDAF COc1cc2nc([C@@H](N)C(C)C)[nH]c2cn1 587258845 MBVLOJJGQMYQRP-JTQLQIEISA-N 220.276 1.622 0 1 BDAF COCC(=O)Cc1nc2ccc(C)nc2[nH]1 587563788 WVJFIJXBAAHDPQ-UHFFFAOYSA-N 219.244 1.024 0 1 BDAF COc1ncc(F)cc1-c1nc2cnncc2[nH]1 587176072 LQCLDVKEFMCFHZ-UHFFFAOYSA-N 245.217 1.563 0 1 BDAF CC(C)O[C@@H]1OC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]21 1857552668 DPEPHKXHIIXNHS-KUNJHIDRSA-N 208.257 1.733 0 1 BDAF CCC(=O)CCn1[nH]c(=O)c2ccccc2c1=O 122052 XEMURBSBWGVPMW-UHFFFAOYSA-N 246.266 1.059 0 1 BDAF O=C1COCCN1C(=O)c1ccccc1Cl 1646982 KGHSBGOGOQEBPK-UHFFFAOYSA-N 239.658 1.339 0 1 BDAF O=C1CC=C[C@@H]2[C@@H]3CC=CN4C=CC[C@@H](CN12)[C@H]34 2356330422 JTBUMABPZARRGX-RMRHIDDWSA-N 242.322 1.895 0 1 BDAF CC[C@H](C)C(NC(=O)[C@H](N)[C@@H](C)CC)=C(O)O 100387073 OHXHHJOSJWGMNF-XHNCKOQMSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC(C)C1=NNC(=O)[C@H]1Oc1ccccc1 101881860 SZHWYSCSGNJBHR-NSHDSACASA-N 218.256 1.576 0 1 BDAF O=C1c2cccnc2C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]12 105460425 FUMXYMLONDPFTF-HZQMYPQZSA-N 225.247 1.899 0 1 BDAF C[C@H](CC=CC[C@@H](C)C(=O)O)C(=O)O 2356491274 FEOIBFDNHITXQU-HTQZYQBOSA-N 200.234 1.764 0 1 BDAF COC(=O)/C=C/[C@@H](Cc1ccccc1)NC(C)=O 40465288 FKFNFAHAXJTCGN-XEHSLEBBSA-N 247.294 1.463 0 1 BDAF CN(C)C(=O)Cc1nc2cc(Cl)cnc2[nH]1 587197649 RGCNQUACURHZQH-UHFFFAOYSA-N 238.678 1.242 0 1 BDAF C=C(Oc1cc(C(=O)O)ccc1O)C(=O)O 13387648 LKNPFOZIOWXDQS-UHFFFAOYSA-N 224.168 1.068 0 1 BDAF endogenous,in-man Cc1cc(C)cc(C[C@@H]2CN=C(N)N=C2N)c1 13757848 YGKDNGJMFQUDQL-LLVKDONJSA-N 230.315 1.148 0 1 BDAF COc1cccc(-c2ccc3nncn3n2)c1 27647051 RFGOBDACWZPMRY-UHFFFAOYSA-N 226.239 1.800 0 1 BDAF Cc1c2c(cc3c1C(=O)COC3)C[C@@](C)(CO)C2 2356311229 VUVJDSVSPZWNKZ-OAHLLOKOSA-N 246.306 1.805 0 1 BDAF CC1=C[C@]2(O)OC(C)=CC3=CC(O)=C[C@H](O1)[C@@H]32 2356477424 VUHBRGIVTGPGHE-XQQFMLRXSA-N 234.251 1.910 0 1 BDAF CCOC(=O)C1=CNc2cc(OC)ccc2[C]1N 2356812507 UNAJHSXUUDVAHQ-UHFFFAOYSA-N 247.274 1.406 0 1 BDAF CCCN1C=CN(CCN(C)C)/C1=C\N=O 211931067 IGNYEBWPZXOQBK-KHPPLWFESA-N 224.308 1.612 0 1 BDAF O=C(O)C[C@@H]1C=C(c2ccccc2)NO1 217749587 JDSQRPZZFBYAKR-VIFPVBQESA-N 205.213 1.406 0 1 BDAF CC(=O)Oc1coc2cc(O)cc(O)c2c1=O 49071230 XBWPIDXDEGMMBX-UHFFFAOYSA-N 236.179 1.130 0 1 BDAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@@H](O)C[C@]2(C)CCO 85601213 AALBGIFTYSUZNT-FGPLHTHASA-N 242.359 1.553 0 1 BDAF CC(C)N1C(=O)CS[C@@H]1C1=CCCN(C)C1 45286099 LZFMBQWMZANYOC-GFCCVEGCSA-N 240.372 1.558 0 1 BDAF O=c1[nH]c(-c2ccc(F)cc2)ccc1O 96940252 OJABDQKOFXSSLP-UHFFFAOYSA-N 205.188 1.887 0 1 BDAF CCCCCOCCOC(=O)[C@H](O)CC 95579925 AYPLKYRIVPCILB-SNVBAGLBSA-N 218.293 1.507 0 1 BDAF OCCc1nc2ccnc(Br)c2[nH]1 586894614 OQAJSXQDVORHDO-UHFFFAOYSA-N 242.076 1.255 0 1 BDAF O=C([C@H]1CCOC1)N1N=CC[C@@H]1c1ccccc1 1857573620 MOWFVBLCRGVOHJ-QWHCGFSZSA-N 244.294 1.982 0 1 BDAF CC(=O)c1ccc([C@@H]2C=C[C@H](O)[C@@H](CO)O2)cc1 13783032 YRMQRRYBWAXLED-MELADBBJSA-N 248.278 1.239 0 1 BDAF O=C(O)C[C@H]1CCC(=O)[C@@H]1C=CCCCO 2356385081 HRMCCEJKNJKROB-NXEZZACHSA-N 226.272 1.385 0 1 BDAF CCCN[C@@H]1COc2cccc(C(N)=O)c2C1 26718657 KARBJGIUTPWBET-VIFPVBQESA-N 234.299 1.089 0 1 BDAF CN(C(=O)[C@H]1CCCN1C#N)C(C)(C)C 28345943 CLODYVZRONBZSG-SECBINFHSA-N 209.293 1.189 0 1 BDAF O=c1c2c(nc3n1CCC3)CCCCC2 29327659 FICCMFSHBVQZHA-UHFFFAOYSA-N 204.273 1.458 0 1 BDAF COc1cc(O)c2c(c1)[C@H](O)[C@@H](C)CC2=O 2356720160 SAILRNIIGOBTGD-PWCHPLFNSA-N 222.240 1.657 0 1 BDAF CCOC(=O)CCn1sc(Cl)cc1=O 40379518 MCDMLQPEGXHNEI-UHFFFAOYSA-N 235.692 1.516 0 1 BDAF COc1ccc2occ(CCNC(C)=O)c2n1 140169212 LYZYGPCQJXQOQO-UHFFFAOYSA-N 234.255 1.515 0 1 BDAF COC(=O)c1ccc2nc([C@H]3CCOC3)[nH]c2n1 586911383 IEKNPLHTRFOHET-ZETCQYMHSA-N 247.254 1.248 0 1 BDAF NCc1cccc(-c2nc3c(O)ncnc3[nH]2)c1 587246343 GTUBZRVUVPERPM-UHFFFAOYSA-N 241.254 1.184 0 1 BDAF O=C(O)[C@H]1C=C(c2c(F)cccc2Cl)NO1 957634027 KHVIBXDCOIJZBO-MRVPVSSYSA-N 243.621 1.808 0 1 BDAF CCOc1cc2c(cc1OC)CCN(C=O)C2 1857542293 AHNXCKQTSDSRHD-UHFFFAOYSA-N 235.283 1.608 0 1 BDAF C1=N[C@@H]2NC=N[C@@H]2C(SCc2ccccc2)=N1 1857571920 VZFDNOZCKYECPK-QWRGUYRKSA-N 244.323 1.686 0 1 BDAF Cn1sc(=O)n(C2CCCCC2)c1=O 13472764 MIVSMYSKQZAUHL-UHFFFAOYSA-N 214.290 1.114 0 1 BDAF Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](N)[C@@H]1O2 163743484 PBEQJTFROARUBS-IHRRRGAJSA-N 231.295 1.704 0 1 BDAF Cc1n[nH]c2ccnc(O[C@H]3CCOC3)c12 114773009 MFVJTACFJBMOAU-QMMMGPOBSA-N 219.244 1.434 0 1 BDAF Cc1ccc(C)c2c1OCC[C@@]21NC(=O)NC1=O 26484298 WBCZWGPTCXJGKV-CYBMUJFWSA-N 246.266 1.121 0 1 BDAF Cc1[nH]c(=O)[nH]c1C(=O)c1ccccc1Cl 29248258 ZGXKRYXLMUJZJN-UHFFFAOYSA-N 236.658 1.896 0 1 BDAF CCOC(=O)[C@]1(O)CCCC[C@@]1(CC)N(C)C 2356427471 BORDUPYPIRUXNW-CHWSQXEVSA-N 243.347 1.565 0 1 BDAF O=C1OC[C@H]2[C@@H](c3ccc(O)cc3)OC[C@H]12 2356627540 MKDZWZUILDTUBG-OUAUKWLOSA-N 220.224 1.253 0 1 BDAF CC1(C)S[C@@H](C(=O)O)[C@H](C(=O)O)S1 34517684 IZRAERNBXVOHGW-QWWZWVQMSA-N 222.287 1.109 0 1 BDAF C=CC[C@@H](C(N)=O)N1C[C@H](CCC)CC1=O 33975665 QXOVTMVRAFZVHN-ZJUUUORDSA-N 224.304 1.065 0 1 BDAF CC(=O)c1cc2cc([C@@]3(CO)CO3)oc2cc1O 523041573 KULDHAHLEAJLOP-CYBMUJFWSA-N 248.234 1.559 0 1 BDAF biogenic CC[C@H](C)Cc1cc(=O)n(C(=O)N(C)C)o1 299862851 KDCCJMVPJXURQD-QMMMGPOBSA-N 226.276 1.560 0 1 BDAF c1nncc2[nH]c(C3CC4(COC4)C3)nc12 586915910 SJRCUAWNJBQTPU-UHFFFAOYSA-N 216.244 1.247 0 1 BDAF COc1cccc(-n2cc(O)c(=O)cc2C)c1 1857606599 WBPQTWBYELYZQA-UHFFFAOYSA-N 231.251 1.860 0 1 BDAF CCCCCN1C(=O)c2cc(O)cc(O)c2C1=O 1772602634 QKUNHVRRZJYALA-UHFFFAOYSA-N 249.266 1.884 0 1 BDAF Cc1cc(C=O)cc(C)c1OP(=O)(O)O 13473903 IVXCTZKBIJTNFY-UHFFFAOYSA-N 230.156 1.587 0 1 BDAF O=c1[nH]c2cccnc2n1-c1ccc(F)cc1F 169316507 NGRCLWQHSLWKKJ-UHFFFAOYSA-N 247.204 1.992 0 1 BDAF Cc1cccc2c1CCc1nc(N)[nH]c(=O)c1-2 13832435 QRUKRIUNFOTWON-UHFFFAOYSA-N 227.267 1.426 0 1 BDAF CC[C@H](C)[C@@H](N)C(=O)NC(CC(C)C)=C(O)O 100387094 ISALBZUWTGDYEQ-WCBMZHEXSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CCCNc1c(C(=O)OCC)cnc2ccnn12 26480175 WANIAXKPDNYUEW-UHFFFAOYSA-N 248.286 1.728 0 1 BDAF C/N=c1\c(NC(C)=O)c(O)oc2ccccc12 104068574 COMFXQCYLOUQBL-RAXLEYEMSA-N 232.239 1.627 0 1 BDAF NC1=N[C@@H](CCOc2cccc(Cl)c2)CO1 68198359 HUBIWCRRHSNUQF-VIFPVBQESA-N 240.690 1.822 0 1 BDAF CCC(CC)c1cc(=O)n(C(=O)N(C)C)o1 299867046 PRXYSCCSGWGVON-UHFFFAOYSA-N 226.276 1.875 0 1 BDAF Oc1nnc(SCCc2ccccc2)nc1O 653726745 XWUICAWMJWOEJL-UHFFFAOYSA-N 249.295 1.618 0 1 BDAF CCCC/C=C/CCC(=O)NCC(=O)O 1561528228 RUNPUPRODVTCQD-AATRIKPKSA-N 213.277 1.714 0 1 BDAF COc1ccccc1/C=C/C1=NNC(=O)CC1 145987764 XIVRHAJXASAYOU-VOTSOKGWSA-N 230.267 1.974 0 1 BDAF N=C(N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1 14961129 FXRJBDKVWJJJSK-UHFFFAOYSA-N 240.270 1.161 0 1 BDAF C=c1c(C)c(O)/c(=C/c2cccnc2)c(C)c1O 169712350 ORBJSXMIMYMLQQ-NTUHNPAUSA-N 241.290 1.349 0 1 BDAF C[C@@H](O)/C=C/C1=C(CO)C[C@@H](O)CC1(C)C 205093008 SUEHQRQENOZFTJ-ANNNZRCOSA-N 226.316 1.393 0 1 BDAF CC1(C)O[C@]2(C)CC[C@H]1[C@](N)(CCO)C2 2356359669 PVNBXBWECOWCNG-JLLWLGSASA-N 213.321 1.434 0 1 BDAF CN1C[C@@H]2CC[C@@H](O)[C@@H]1CN2Cc1ccccc1 101125713 NHNVWOOBLVBHIJ-SOUVJXGZSA-N 246.354 1.326 0 1 BDAF CCOC(=O)Cn1c2c(sc1=N)CCCC2 27560951 WGMBXZGSIWTDSR-UHFFFAOYSA-N 240.328 1.471 0 1 BDAF Nc1cc2c(cn1)[C@@H]1C[C@@H]3CC[C@H]1N3C2 195238590 KHHRTUOSBBRCOP-ATZCPNFKSA-N 201.273 1.498 0 1 BDAF c1nc(N2CC[C@@]3(CCCN3)C2)c2cc[nH]c2n1 143884083 ASAIGKIVNQRGFX-ZDUSSCGKSA-N 243.314 1.290 0 1 BDAF CC[C@@]1(C)C[C@@H]1c1nc2c(O)ncnc2[nH]1 586886055 BFUOHICRSQTOPN-KBUNVGBDSA-N 218.260 1.962 0 1 BDAF CN[C@@H](c1cccnc1)c1nc2cnccc2[nH]1 587223649 CXSUGQNDFKJVNG-LBPRGKRZSA-N 239.282 1.662 0 1 BDAF CC=C[C@@H]1O[C@H](C=CC)[C@H]2OC(=O)[C@@H](O)C=C12 2356381244 DXYMGZNZFBKDCX-YFKTTZPYSA-N 236.267 1.119 0 1 BDAF C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1 103545339 XVSDLQKOWGRQBE-JTQLQIEISA-N 248.278 1.559 0 1 BDAF in-vitro C[C@@H]1C(=O)CC[C@@](C)(O)[C@@H]1CC[C@@H](C)C(=O)O 2356431040 ZZOVPGILFRXRGC-BSTOTGJRSA-N 242.315 1.854 0 1 BDAF Cn1nc(COCc2ccccc2)ccc1=O 64527488 NQUVAJDUWJGEFU-UHFFFAOYSA-N 230.267 1.497 0 1 BDAF CC[C@H](C)C=CC=CC[C@]1(O)C=CC(=O)N1 2356643827 HVVADVLOAKGEQK-AAEUAGOBSA-N 221.300 1.910 0 1 BDAF NC(=O)c1c[nH]c(=O)cc1Cc1ccccc1 40873977 LMBDGTRVHLFFEW-UHFFFAOYSA-N 228.251 1.065 0 1 BDAF C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@@H](C1)N(C)C3=O 238740779 OPWFBJMCPAILTJ-NZHYYXIDSA-N 221.300 1.468 0 1 BDAF Cc1cc(CC[C@H]2COC(N)=N2)ccc1F 149214663 FFJCLICQEDHMJS-JTQLQIEISA-N 222.263 1.780 0 1 BDAF Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1C 146865500 ZTSZMVPLKHSHGA-UHFFFAOYSA-N 233.227 1.288 0 1 BDAF NC(=O)c1ccc2nc([C@H]3CCOC3)[nH]c2c1 586910827 BOWGQONYUMAGMZ-QMMMGPOBSA-N 231.255 1.166 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cc[nH]c(=N)c2[nH]1 586910343 OPDIHMCMJMLJMG-ZCFIWIBFSA-N 246.270 1.180 0 1 BDAF CS(=O)(=O)/C=C/c1nc2ccccc2[nH]1 586926248 MLAUUAPYMKIGIK-VOTSOKGWSA-N 222.269 1.578 0 1 BDAF N=c1cc[nH]cc1-c1nc2cccc(O)c2[nH]1 587250261 ZGCONDHEPUSKRH-UHFFFAOYSA-N 226.239 1.743 0 1 BDAF Oc1ccc2nc(CC3OCCO3)[nH]c2c1 586907398 GHIDKMIRLQSQIJ-UHFFFAOYSA-N 220.228 1.184 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2c(Cl)ccnc2[nH]1 587125616 SSXCAGLHXJGAMC-XINAWCOVSA-N 228.658 1.969 0 1 BDAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H](N)N=O 957689039 SPGDGOUIQOKFEC-BDAKNGLRSA-N 243.307 1.827 0 1 BDAF Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@H]23 1857655906 CRXFCGUGNWJSEY-XLDPMVHQSA-N 222.675 1.715 0 1 BDAF CCCCCCn1cnc2c1NC=NC[C@@H]2O 13807434 STMONNTYIUSYFY-JTQLQIEISA-N 236.319 1.951 0 1 BDAF CC(C)=C1C=C(CN2CCCC2=O)C(=O)O1 14825572 HREXWSQKOMIFNV-UHFFFAOYSA-N 221.256 1.386 0 1 BDAF biogenic,in-vitro CCOC(=O)/C=C1/C(=O)Nc2ccc(F)cc21 169328888 HBPQUOICXVDBBP-RMKNXTFCSA-N 235.214 1.724 0 3 BDAF CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21 103224153 PMWUJURPEGHBKV-TZMCWYRMSA-N 233.311 1.580 0 1 BDAF OC1(c2ccccc2)[C@@H]2CC[C@@H]1CNC2 100786143 NIJMHWHGJVEAMA-VXGBXAGGSA-N 203.285 1.504 0 1 BDAF C[C@@]1(CCO)O[C@]2(C)CC[C@H]1[C@@H](CCO)C2 2356423105 OCVMQZTUMWZHLP-RVMXOQNASA-N 228.332 1.715 0 1 BDAF O=C1NC[C@H](c2cnc[nH]2)C1=Cc1ccccc1 2356478962 YYZNAKNFVOKYNP-LBPRGKRZSA-N 239.278 1.707 0 1 BDAF COc1cc(N)c2c(c1)N(C(C)C)CN2 64446520 CETBRPPQTQCSHM-UHFFFAOYSA-N 207.277 1.875 0 1 BDAF C[C@@H](N)C(=O)Nc1ccc(O)c2ccccc12 45283634 STJNNZLBPOZPJR-MRVPVSSYSA-N 230.267 1.831 0 1 BDAF CCOCn1ccc2c1CCc1cnn(C)c1-2 43060991 XCCMWMHMXAIPFY-UHFFFAOYSA-N 231.299 1.981 0 1 BDAF COc1ccc(CO)n1C1=C(C)[C@@H](C)OC1=O 238745627 GNKUPEGMZDPNLE-MRVPVSSYSA-N 237.255 1.165 0 1 BDAF C[C@H](O)[C@H](O)Cc1ccc2cc(O)ccc2c1 299854193 VURKJRPIIZIBLT-LKFCYVNXSA-N 232.279 1.830 0 1 BDAF Cc1c(C(N)=O)[nH]c2c(C(=O)O)cccc12 587638862 WTXYWTZIMSCEFB-UHFFFAOYSA-N 218.212 1.273 0 1 BDAF C[C@@H](O)Cc1nc2cc(F)c(F)cc2[nH]1 586888200 BUHXSIHFKNWYNE-RXMQYKEDSA-N 212.199 1.764 0 1 BDAF N[C@H](N=O)[C@H](c1ccccc1)N1CCOCC1 957739219 QIVAVMHPQGUNSI-NWDGAFQWSA-N 235.287 1.111 0 1 BDAF O=C(O)C1=C[C@@H](c2cccc(F)c2)ON1 957650953 HRNHCONACCXVRY-VIFPVBQESA-N 209.176 1.370 0 1 BDAF Cc1nc(N(C)C)ncc1C(=O)NC1CCCC1 21930755 IQHZXABYQOTLKG-UHFFFAOYSA-N 248.330 1.523 0 1 BDAF CN(C)[C@@H]1CO[C@H]2Cc3ccccc3[C@H]1O2 105516882 JKIGOMMUIKXZSM-JHJVBQTASA-N 219.284 1.587 0 1 BDAF CCOC(=O)C1SCC(N(C)C)CS1 103185384 HVSWARIBSDSUGW-UHFFFAOYSA-N 235.374 1.286 0 1 BDAF Cc1ccc(C(=O)P(=O)(O)O)cc1 118458078 HLYJMQXEZUUONQ-UHFFFAOYSA-N 200.130 1.313 0 1 BDAF COc1ccc2c(C(=O)O)cc(C(=O)O)nc2c1 26378146 JEAXHMVEJYFTBB-UHFFFAOYSA-N 247.206 1.640 0 1 BDAF CC1(C)C(=O)C(=O)N[C@@H]1Cc1ccc(O)cc1 2356842350 MNKCCFOQDGJSLR-SNVBAGLBSA-N 233.267 1.028 0 1 BDAF CC1=CC(=O)O[C@@]1(O)CC[C@@H](C)CC(=O)O 36374440 ROFAQJOAFYYRGO-HQJQHLMTSA-N 228.244 1.069 0 1 BDAF OC[C@H]1CN=C(c2ccc(-c3ccccc3)o2)N1 35033810 UZCZQQOLFNXPLB-LLVKDONJSA-N 242.278 1.657 0 1 BDAF CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12 96271916 OZSBJMMDIFFFMS-UHFFFAOYSA-N 247.206 1.450 0 1 BDAF O=C(NO)n1nc2cc1Oc1ccc(F)cc1-2 587875582 RHSRSIIFOJSDTL-UHFFFAOYSA-N 235.174 1.742 0 1 BDAF COCC(=O)Cc1nc2cc3cn[nH]c3cc2[nH]1 587562711 CZLVSYTXWZLMGG-UHFFFAOYSA-N 244.254 1.197 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CO1)O2 587414002 UZJAZNCHXVLXQJ-WCQYABFASA-N 233.267 1.700 0 1 BDAF CCO[C@@H](c1cc(OC)ccc1O)[C@H](C)O 15112820 ZKMDFCVTJQLGIW-QPUJVOFHSA-N 226.272 1.859 0 1 BDAF CCCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O 169341526 AARGHUBTSUURIE-UHFFFAOYSA-N 240.303 1.575 0 1 BDAF Clc1ccc(N2C[C@@H]3C[C@@H]2CN3)cc1 100359843 XAUFGRBPRFQPRU-GXSJLCMTSA-N 208.692 1.891 0 1 BDAF C[C@@]1(CCO)O[C@]2(C)CC[C@H]1[C@H](CCO)C2 2356423107 OCVMQZTUMWZHLP-XQHKEYJVSA-N 228.332 1.715 0 1 BDAF Cc1cccnc1C=CC=C[C@@H](O)[C@@H](C)O 2356613912 BTUAGFOIXNSRQC-DGCLKSJQSA-N 219.284 1.701 0 1 BDAF CN1CCO[C@H](OC(=O)CCc2ccccc2)C1 2356663671 QHBLTAISBZNGHX-CQSZACIVSA-N 249.310 1.451 0 1 BDAF O=C(O)c1cc2nc[nH]c2c(-c2ccccn2)n1 95573079 VXDXRJOJHXPBEJ-UHFFFAOYSA-N 240.222 1.718 0 1 BDAF O=C(Nc1nnc2n1CCS2)C1CCC1 96933425 ZMAKLNGTHCMQJG-UHFFFAOYSA-N 224.289 1.122 0 1 BDAF O=C(O)c1ccc2c(c1)NC1=CCCN1C2=O 957743294 XSUQJSVIQIKTFE-UHFFFAOYSA-N 230.223 1.498 0 1 BDAF O=C1CCC[C@@H]2[C@@H]3CCCN4C=CC[C@@H](CN12)[C@H]34 2356330683 OKZPFZGVUCGEOT-RMRHIDDWSA-N 246.354 1.995 0 1 BDAF CC=C1NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O 2356340934 BMQAHUYSWMCDPJ-GFCCVEGCSA-N 244.294 1.090 0 1 BDAF CC1=N[C@H](C(=O)O)Cc2c1[nH]c1cc(O)ccc21 28966781 KSNGZQWONODVBX-NSHDSACASA-N 244.250 1.692 0 1 BDAF Nc1cccc(C(=O)O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1 103227341 ADQITCGLUXPSGD-CLLJXQQHSA-N 246.310 1.709 0 1 BDAF c1ncc(N2CCCCC2)cc1OC[C@@H]1CCN1 64528356 UNVOVDKNQOQDEB-LBPRGKRZSA-N 247.342 1.813 0 1 BDAF Nc1ccc(-c2n[nH]c3ncnc(N)c23)cc1 64475094 LYIJURYCZAIAPJ-UHFFFAOYSA-N 226.243 1.184 0 1 BDAF N=C(N)N1C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C1 261113682 ILQKWSSMXZKJSI-PQTSNVLCSA-N 215.300 1.046 0 1 BDAF OCc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586895324 DZEFKLVAPMJWFN-UHFFFAOYSA-N 242.238 1.218 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@H]1CC3 587561395 HENZCKOZMKTKLU-IYSWYEEDSA-N 229.239 1.486 0 1 BDAF CN(C)c1nsc([C@H]2CN3CC[C@@H]2C3)n1 13885775 SWFJBFXFQINMDV-SFYZADRCSA-N 224.333 1.023 0 1 BDAF C[C@@H]1CCC[C@H](O)C/C=C/[C@@H](O)CC(=O)O1 205799750 CDVLBLMYCPJLOU-MWPQJCRDSA-N 228.288 1.160 0 1 BDAF Cc1ccc2c(c1)N(C)C[C@H](C1=NCCN1)O2 4632561 DLIWKOMNPINTFD-GFCCVEGCSA-N 231.299 1.194 0 1 BDAF CCn1c(-c2nonc2N)nc2ccncc21 28398044 XDQUYQKTDSDQRL-UHFFFAOYSA-N 230.231 1.083 0 1 BDAF Cc1ccccc1N1C(=O)CN2C(=O)CC[C@@H]21 29058301 QRWIBQDPXGDRCZ-NSHDSACASA-N 230.267 1.290 0 1 BDAF C[S@](=O)CCCCCCCC[C@H](N)C(=O)O 535384734 QRXRWDDFTQIZAV-QFYYESIMSA-N 249.376 1.508 0 1 BDAF biogenic,in-vitro O=C(O)c1ccccc1OCCCO[N+](=O)[O-] 42965942 IJKVLUSKZBRUJO-UHFFFAOYSA-N 241.199 1.362 0 1 BDAF Cc1cc2[nH]c(CC3OCCO3)nc2c(C)n1 586907535 HEOCPGZDNKBTAQ-UHFFFAOYSA-N 233.271 1.490 0 1 BDAF Nc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1F 587139457 KDEVJQFXPKRDED-UHFFFAOYSA-N 245.217 1.447 0 1 BDAF CCCC[C@H](O)c1oc(C)cc(=O)c1O 1857649584 OGYFSKDJCDNJOY-QMMMGPOBSA-N 212.245 1.877 0 1 BDAF COCCCn1c(=S)[nH]c(C)c(C)c1=O 13659203 ZAMYGMCDGNAHBP-UHFFFAOYSA-N 228.317 1.559 0 1 BDAF Fc1cc(F)c2c(c1)C[C@@]1(CC2)CN=CN1 13743724 RVLFAIHYPATCQL-LBPRGKRZSA-N 222.238 1.824 0 1 BDAF CC(=O)O[C@@H]1CN(Cc2ccccc2)CCO1 2356284043 LSUUXZQMXQZENM-CYBMUJFWSA-N 235.283 1.408 0 1 BDAF CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101111637 VLAWGFXVZJGSQT-CBAPKCEASA-N 244.216 1.263 0 1 BDAF COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3CN 28948112 VGUFUCJGTJBSQU-GFCCVEGCSA-N 231.299 1.322 0 1 BDAF C[C@H](N)C(=O)N(C(=O)O)c1ccccc1 28469415 KZRWJFXTCMUWPQ-ZETCQYMHSA-N 208.217 1.045 0 1 BDAF C=Cc1c(-c2cccs2)nn(C)c(=O)c1N 28710300 FTRGRBNYAUZEHA-UHFFFAOYSA-N 233.296 1.734 0 1 BDAF Nc1noc2cccc(OC3CCNCC3)c12 45335289 FHUMMAZWRZJFER-UHFFFAOYSA-N 233.271 1.541 0 1 BDAF O=C(c1occc1Cl)N1C[C@@H]2CNC[C@H]2C1 95579295 XXKYVKOMLITFKH-YUMQZZPRSA-N 240.690 1.224 0 1 BDAF Cc1nn(CC[C@@H](N)N=O)c(C)c1Cl 957586055 AKGKJZMGMOBGNE-ZETCQYMHSA-N 216.672 1.595 0 1 BDAF O=C(O)CCc1c(O)[nH]c2ccccc12 957950232 DOPYDMZJKSKHGK-UHFFFAOYSA-N 205.213 1.891 0 1 BDAF COc1cc2c(c(O)c1OC)CO[C@H](C)[C@@H]2O 2356334619 KMSMBLYGBFNLMU-LDWIPMOCSA-N 240.255 1.362 0 1 BDAF C[C@@H]1Cc2ccccc2N(C)[C@@H]1C1=NCCN1 29338008 CQKIHIPTCYCQSO-MFKMUULPSA-N 229.327 1.685 0 1 BDAF C[C@]1(O)CC[C@@H]2C[C@@H]2[C@@H]2[C@@H]1CC[C@]2(C)O 2356648064 MXQFNUQKWKMHBO-USTYEKHQSA-N 210.317 1.945 0 1 BDAF Cc1c(O)c2cc(O)c(C=O)cc2oc1=O 2356662821 IHYVHXNAQASRMF-UHFFFAOYSA-N 220.180 1.325 0 1 BDAF CCOC(=O)C=C[C@@H]1CC=C(O)[C@H](O)C1 2356805587 ACTUNLDWWUAWKX-WCBMZHEXSA-N 212.245 1.319 0 1 BDAF CN1C[C@H]2CN(c3cccnc3)C[C@H]2C1 34017099 UBQWFBOLOFJCDH-PHIMTYICSA-N 203.289 1.079 0 1 BDAF Cc1nnc(/N=c2/ssnc2Cl)o1 36389220 QXJVAZJQJDPXQL-QPJJXVBHSA-N 234.693 1.782 0 1 BDAF CC(=O)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1 95910007 ZHZBKRYUXNEVME-FRIOWNFISA-N 238.327 1.680 0 1 BDAF biogenic,in-vitro Cc1ccc(CN2CC[C@H]3NC(=O)CC[C@H]32)o1 299842367 NQKHCFNZQKWJIH-VXGBXAGGSA-N 234.299 1.441 0 1 BDAF Cc1cc2[nH]c([C@H](N)C3CC3)nc2c(C)n1 587255951 WCKNWYASABBMQG-SNVBAGLBSA-N 216.288 1.985 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](C1CC1)CC3 587561132 DKMOCRJHEYHVSQ-MRVPVSSYSA-N 243.266 1.876 0 1 BDAF N[C@@H](NO)c1cc2c3c(cccc3n1)CC2 587210779 HTRGKEBOKBCCFV-LBPRGKRZSA-N 215.256 1.270 0 1 BDAF CC[C@]1(C)C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586886366 BOFXHCYLCAKQBG-KSBSHMNSSA-N 217.276 1.621 0 1 BDAF Cc1cncc2nc(C3(O)CCOCC3)[nH]c12 586913836 QKAVBJKBXAZFKK-UHFFFAOYSA-N 233.271 1.264 0 1 BDAF C[C@@H]1CCC[C@H](C2=C[C@H](C(=O)O)ON2)C1 958574817 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[O-][n+]1nc(-c2ccccc2)[n+]([O-])c2ccccc21 28868040 WRPGBKVWAVJGET-UHFFFAOYSA-N 239.234 1.169 0 1 BDAF COc1c(C)c(O)cc(CC(C)=O)c1C=O 2356824092 GRXFZUMIOGAHCF-UHFFFAOYSA-N 222.240 1.653 0 1 BDAF Cn1c(N)nc([C@H]2C[C@@H]2c2ccccc2)cc1=O 95556705 VTVXXFGROBMFAL-MNOVXSKESA-N 241.294 1.634 0 1 BDAF Cc1cc(=O)c(C(C)(C)O)cc2c1CC[C@]2(C)O 96923226 UAZYAJBTXBHEAB-HNNXBMFYSA-N 248.322 1.736 0 1 BDAF Cc1ccccc1[B@-]1(c2ccccc2)NCCO1 261161110 QWWZOEGRRGZFNF-MRXNPFEDSA-N 238.119 1.171 0 1 BDAF C[C@@H]1CCc2nc3nc(O)nc(O)c3cc21 587562173 QSRHTNAGRCSMMX-RXMQYKEDSA-N 217.228 1.486 0 1 BDAF CN(C)CCOc1ccc2nc(CCO)[nH]c2c1 586894562 LXNAVYZAWPQQIY-UHFFFAOYSA-N 249.314 1.038 0 1 BDAF COc1nccc2nc(C3=COCC3)[nH]c12 586914040 ZAHFGFPYZSUHQL-UHFFFAOYSA-N 217.228 1.728 0 1 BDAF C=C1Nc2cc(O)nn2C(C)=C1CCC(=O)O 958004468 BNXIAIPWCLZOEY-UHFFFAOYSA-N 235.243 1.624 0 1 BDAF CCC[C@H](CO)N=c1[nH]c(=N)[nH]c2ccccc12 1857758211 JQGWSQCETTZZCS-SECBINFHSA-N 246.314 1.037 0 1 BDAF COc1ccc([C@H]2CC(=O)N3CCC[C@H]3N2)cc1 5850229 PJVUQNZVWPWOBP-OLZOCXBDSA-N 246.310 1.678 0 1 BDAF CN1CCCC2=C1C(=O)O[C@@H]2c1ccc(O)cc1 13366428 KMWYWIJSKXMXGY-CYBMUJFWSA-N 245.278 1.970 0 1 BDAF NC1=C[C@H]2Nc3cc(N)ccc3C(=O)[C@H]2C=C1 101275334 UFDGFWYRIMJUBV-GXSJLCMTSA-N 227.267 1.274 0 1 BDAF CCOc1ccc2c(c1)CCc1nnnn1-2 103219341 FYTQAPBUHMWICF-UHFFFAOYSA-N 216.244 1.160 0 1 BDAF COc1cc2c(cc1OC)[C@H]1CC(=O)N[C@H]1C2 29240598 OBOBUYASCUAVAV-ZJUUUORDSA-N 233.267 1.232 0 1 BDAF O=C1C=CC[C@@H](COc2ccccc2)O1 103248265 QLQNBNLALORMAW-NSHDSACASA-N 204.225 1.937 0 1 BDAF COC(=O)C1=C(c2ccccc2)[C@H]2CC[C@H]1N2 101441916 ZXTICJSOBQXOSW-GHMZBOCLSA-N 229.279 1.747 0 1 BDAF COc1cc2c3c(c[nH]c3c1OC)CCN2C=O 29132163 CWDFRSWZRAFFRH-UHFFFAOYSA-N 246.266 1.704 0 1 BDAF c1n[nH]c2cc3nc4c(nc3cc12)CCC4 64448299 HFBLCIOGGYKIIE-UHFFFAOYSA-N 210.240 1.995 0 1 BDAF Nc1c2c(nc3ccccc13)C[S@@](=O)C[C@@H]2O 28968506 RAKAVTDAVDGRRW-BTDLBPIBSA-N 248.307 1.113 0 1 BDAF CCOC(=O)[C@]12C[C@H]1C(=O)c1ccccc1O2 27865152 UDMONXOOWZPMPS-ZANVPECISA-N 232.235 1.584 0 1 BDAF C[C@H](O)[C@](C)(O)CCC[C@@H]1C[C@H]1CC(=O)O 2356806716 VXAQATSKSFDXMV-MIZYBKAJSA-N 230.304 1.399 0 1 BDAF COc1nn(-c2ccc(C)cc2OC)c(=O)o1 34141891 IJKOZMCFMNWGSZ-UHFFFAOYSA-N 236.227 1.151 0 1 BDAF O=C1C[C@H](c2cccc(Cl)c2)n2ncnc2N1 34522756 HDCJUMBWFBWGOE-SECBINFHSA-N 248.673 1.863 0 1 BDAF Nc1nc(N)c2c(-c3ccc(F)cc3)c[nH]c2n1 222800399 SVEXZYXFUHRTHZ-UHFFFAOYSA-N 243.245 1.928 0 1 BDAF in-vitro O=c1[nH]nc(COc2ccccc2)cc1O 95589418 AMXKLTIAOPZORZ-UHFFFAOYSA-N 218.212 1.055 0 1 BDAF Fc1ccc2c(cnn2CC2=NCCN2)c1 299839228 XFWBVVQVKCKWTL-UHFFFAOYSA-N 218.235 1.177 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@H](C1CC1)CC3 587561134 DKMOCRJHEYHVSQ-QMMMGPOBSA-N 243.266 1.876 0 1 BDAF COc1cc2c3c(c1)O[C@@](C)([C@@H]1CO1)[C@@H](C2)C3=O 587455299 LUDMGFXUNINWIQ-NURSFMCSSA-N 246.262 1.600 0 1 BDAF Cn1cccc1-c1ccc2c(O)nc(O)nc2n1 587553859 HTLPVKLXHNXAAE-UHFFFAOYSA-N 242.238 1.442 0 1 BDAF CC1(C)[C@H]2C[C@](C)(O)[C@@H](SCCO)C[C@H]21 17220788 LIJDNFQOQBNEML-WDCWCFNPSA-N 230.373 1.898 0 1 BDAF CC(C)CC(NC(=O)[C@@H]1CCCN1)=C(O)O 69487797 DSOOKWBKTYSFSV-QMMMGPOBSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro CC(C)(O)C=Cc1cc(CO)ccc1O 2356472214 OWGMKPUUVAPERD-UHFFFAOYSA-N 208.257 1.669 0 1 BDAF CC(C)NC[C@H](O)COc1cccc2[nH]cnc12 39235870 QNMDRPAWNOJQTC-JTQLQIEISA-N 249.314 1.301 0 1 BDAF O=C(O)[C@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C(=O)O)C[C@@H]21 195353978 RKLMSTQEVORNHJ-RERUZZKTSA-N 224.256 1.454 0 1 BDAF Fc1cc2nc(CC3OCCO3)[nH]c2cc1F 586906939 BLQCXEAIVHOLJR-UHFFFAOYSA-N 240.209 1.757 0 1 BDAF Nc1ccnc2[nH]c([C@H]3CC[C@@H](O)CC3)nc12 586896233 KWHJYFUFYQWTOI-OCAPTIKFSA-N 232.287 1.559 0 1 BDAF Cn1ccnc1CNc1ccc(C(=N)N)cc1 204909028 CJWWBNPRJYLPKT-UHFFFAOYSA-N 229.287 1.316 0 1 BDAF COc1ccc([C@@H](CN(C)C)OC)cc1OC 14584739 JDECRXOMHIGGFQ-CYBMUJFWSA-N 239.315 1.953 0 1 BDAF C[C@H]1[C@H]2Cc3ccccc3[C@@]1(O)CCN2C 169346432 VTWZNQOTPYUFTN-ZLKJLUDKSA-N 217.312 1.771 0 1 BDAF CC(C)(C)C(=O)N1C(=O)C(=O)c2ccccc21 169697442 USPRGZWPOZXNDI-UHFFFAOYSA-N 231.251 1.789 0 1 BDAF CO[C@@H]1Cc2ccccc2C2(CCNCC2)O1 13472038 JMBARNSCCYBYAU-ZDUSSCGKSA-N 233.311 1.811 0 1 BDAF Cc1ncc2cc(-c3cccnc3)c(N)nc2n1 27303279 XUGUBNJSCMWWEW-UHFFFAOYSA-N 237.266 1.977 0 1 BDAF C[C@H](O)[C@@H]1C=Cc2cccc(O)c2CO1 2356323778 NRRHMJWLACUEDG-UFBFGSQYSA-N 206.241 1.685 0 1 BDAF CNc1ncncc1-c1c(C)noc1C 4265586 LYBLMMLQMQOZNN-UHFFFAOYSA-N 204.233 1.790 0 1 BDAF Nc1nc2c(c(=O)[nH]1)CCCc1ccc(F)cc1-2 4770330 LWUVBYCZHFSOKJ-UHFFFAOYSA-N 245.257 1.647 0 1 BDAF Cc1c(N=O)c(-c2ccccc2)n(O)[n+]1[O-] 6483436 IAFPKBVYSDQJPS-UHFFFAOYSA-N 219.200 1.732 0 3 BDAF O=C1SCCC(=O)N2[C@H]3CCCC[C@@H]3C[C@H]12 28107304 YFJIONQWNQWANX-KXUCPTDWSA-N 239.340 1.810 0 1 BDAF Cc1cc2nc(=O)cc(-c3ccccc3)n2[nH]1 103975182 PJYOKXODAZTCKM-UHFFFAOYSA-N 225.251 1.998 0 3 BDAF CCOC(=O)Nc1ccc(C(=O)OC)nc1 29213896 PRNIVIINRCNYPC-UHFFFAOYSA-N 224.216 1.437 0 1 BDAF COc1cc(=O)oc(CC[C@@H](C)O)c1C 61944962 LWTUBVDEUHBLOH-SSDOTTSWSA-N 212.245 1.270 0 3 BDAF C/C=C1/C2=C(C(=O)OCC2)[C@H](OC)O[C@@H]1OC 34348671 JAYIAMKATBCOIA-PRTUSXBOSA-N 240.255 1.151 0 1 BDAF Cc1cnc(N2CCOCC2)nc1NC1CC1 82201649 ZGAQBSYOQDQBII-UHFFFAOYSA-N 234.303 1.196 0 1 BDAF CCCc1cc2c(O)nc(O)nc2nc1COC 587555866 RSQDROVWLBUNKN-UHFFFAOYSA-N 249.270 1.535 0 1 BDAF COCC(=O)Cc1nc2cc3c(cc2[nH]1)OCO3 587562708 CXEBDAHGOISCTO-UHFFFAOYSA-N 248.238 1.050 0 1 BDAF COc1cc(N2CCCCC2)oc(=O)c1 685935688 FBNGPXXWIZPFHE-UHFFFAOYSA-N 209.245 1.639 0 1 BDAF biogenic,in-vitro CN(C)c1ccc(C[C@@H]2CNC(=N)NC2=N)cc1 13757754 HONYKVXTQQSIJZ-SNVBAGLBSA-N 245.330 1.016 0 1 BDAF O=c1c2c(nc3n1CCC3)CCCCCC2 29324777 VQWFSSOZIUFWPZ-UHFFFAOYSA-N 218.300 1.849 0 1 BDAF C[C@H](COC(=O)Cc1ccc(O)cc1)C(=O)O 2356392126 PUNCUSSYLXYBOP-MRVPVSSYSA-N 238.239 1.199 0 1 BDAF CC(C)(O)[C@H]1Cc2c(c3ccccc3[nH]c2=O)O1 28249206 NUFIMLGUJYLVHW-LLVKDONJSA-N 245.278 1.603 0 1 BDAF CC1=N[C@](C)([C@H]2C[C@@H]3C=C[C@@H]2C3=O)COC1=O 102947392 WSIRDTJPPCMRBD-YVNDNENWSA-N 233.267 1.154 0 1 BDAF C[C@H](NOC[C@H](O)CNC(C)(C)C)C1CC1 28755462 NAAIIHPWCFXCRZ-GXSJLCMTSA-N 230.352 1.055 0 1 BDAF Cc1ccc(N2CC(=O)S[C@@H](C)C2=O)cc1 27890444 SZFMDGRCXDEKOK-VIFPVBQESA-N 235.308 1.990 0 1 BDAF Nc1nccc2nc(-c3ccccc3)cn12 63540215 RVVTUSAJTOJUOB-UHFFFAOYSA-N 210.240 1.979 0 1 BDAF O=C(CCCc1ccccc1)N[C@@H]1CCOC1=O 35855715 FBUYEVACKSZURO-GFCCVEGCSA-N 247.294 1.441 0 1 BDAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CO 33839285 MDVYIGJINBYKOM-FVCCEPFGSA-N 230.348 1.817 0 1 BDAF in-man CC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21 141631144 JIDALDBSXBQUJI-NSHDSACASA-N 221.256 1.945 0 1 BDAF Oc1cc(CN[C@H]2C[C@H]3CC[C@H]2C3)nc(O)n1 254169276 WQYSLFVTKWFIES-NRPADANISA-N 235.287 1.166 0 1 BDAF CC1(C)[C@@H]2C[C@@H](SCCO)[C@@](C)(O)C[C@H]21 254145246 LIJDNFQOQBNEML-BFLSOPEQSA-N 230.373 1.898 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cc(Cl)cnc2[nH]1 587126671 XMXMCIHCVODODS-CLZZGJSISA-N 228.658 1.969 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H]1C[C@@H]1CC3 587561393 HENZCKOZMKTKLU-CAHLUQPWSA-N 229.239 1.486 0 1 BDAF CCCC(=O)OCN1C=CN(C)C1=CN=O 1857539232 HSJSYCJOADAVMO-UHFFFAOYSA-N 225.248 1.571 0 1 BDAF c1ccc(C[N@@]2C[C@H]2Cn2cncn2)cc1 1857622717 HOOBTYYUKGEGNT-WFASDCNBSA-N 214.272 1.163 0 1 BDAF O=C(Nc1cscn1)c1cncnc1 1772578501 SXZACLCRWHYDQI-UHFFFAOYSA-N 206.230 1.185 0 1 BDAF COc1c(O)cc2c(c1O)CO[C@H](C)C2 1772625541 WCNVGTZSDQHEKV-ZCFIWIBFSA-N 210.229 1.568 0 1 BDAF NS(=O)(=O)c1cc2c(s1)C(=O)CCS2 13475416 AIVXUNRQBRKFJO-UHFFFAOYSA-N 249.338 1.074 0 1 BDAF C=Cc1ncc(COP(=O)(O)O)c(C)c1O 169324260 ORTIHDBFHWGSJA-UHFFFAOYSA-N 245.171 1.348 0 1 BDAF CC=C[C@H]1Nn2c(nnc2-c2cccnc2)S1 2356317035 LCGHOWNISHQZCQ-VIFPVBQESA-N 245.311 1.892 0 1 BDAF CCOC(=O)c1ncn2c1NC(=S)CC2 29402903 BYAMGAZHXLLVFM-UHFFFAOYSA-N 225.273 1.203 0 1 BDAF Cn1c(-c2ccccc2)c(Cl)c(=O)[nH]c1=O 29253557 DIARTWXDRVPAHW-UHFFFAOYSA-N 236.658 1.394 0 1 BDAF CC(=C[C@H](C)Nc1ncnc2[nH]cnc12)CO 2356598630 VSWAGMJYHDOWMI-QMMMGPOBSA-N 233.275 1.092 0 1 BDAF CCO[C@@H]1C[C@@H](O)[C@@H](O)c2ccccc21 2356659479 FULAPGWCXVCLLQ-UTUOFQBUSA-N 208.257 1.562 0 1 BDAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@H](O)CC)O1 2356716358 KJHMFBXSFYEECB-KKOKHZNYSA-N 244.331 1.894 0 1 BDAF N=c1[nH]ccc2nc(C3=COCC3)[nH]c12 586913560 QEULZKBTHCFMGW-UHFFFAOYSA-N 202.217 1.132 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(C1CC1)O2 587403531 IDOWPPUYDLGTAD-AWEZNQCLSA-N 247.294 1.684 0 1 BDAF Cc1[nH]c2cc(F)ccc2c1-n1[nH]nnc1=N 587636768 HXHBUEHGRHNOEN-UHFFFAOYSA-N 232.222 1.004 0 1 BDAF BrC1=NO[C@H]2C[C@H]3CC[C@@H](N3)[C@@H]12 169347067 HPVKYWVVQJQEGX-MVIOUDGNSA-N 231.093 1.234 0 1 BDAF CN(C)C(=O)[C@]1(C)CON=C1c1ccccc1 767843 JOJLLRBFQDCAMP-CYBMUJFWSA-N 232.283 1.515 0 1 BDAF CN1CCO[C@H](OC(=O)Nc2ccccc2)C1 2356298128 VSWIOGXRQDRJNJ-LLVKDONJSA-N 236.271 1.523 0 1 BDAF N[C@@H]1CCC[C@H](C[C@@H](C(=O)O)c2c[nH]cn2)C1 26249020 IJYXPKYOLPUBTD-IVZWLZJFSA-N 237.303 1.486 0 1 BDAF CC(C)[C@@H]1CC[C@H](C)[C@H](S(=O)(=O)O)C1=O 2356841797 MHYNUUYNYPVOFO-NRPADANISA-N 234.317 1.514 0 1 BDAF Oc1cccc2c(-c3nnn[nH]3)ccnc12 36380955 CPCKDRLIXRSIAZ-UHFFFAOYSA-N 213.200 1.121 0 1 BDAF CCOC[C@H]1[C@H]2c3n[nH]c(C(=O)O)c3C[C@H]21 38235250 UZFHZWKLQQVCHG-ARDNSNSESA-N 222.244 1.030 0 1 BDAF CC(C)C[C@@H](O)C(=O)Cc1ccc(O)cc1 96921636 SLNHMMCYWVZCLE-GFCCVEGCSA-N 222.284 1.911 0 1 BDAF CN(C)C[C@]1(O)C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 299849136 RTKRQICYSLZTIX-JZRPKSSGSA-N 209.333 1.735 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cnc(Cl)[nH]c-2n1 587247077 UQDLTVUBVFUEJO-WHFBIAKZSA-N 223.667 1.163 0 1 BDAF CN1CC[C@]2(C1)c1c(N)ccc3c1CCN2C3 962958685 PAUVUPHDMVNRBW-AWEZNQCLSA-N 229.327 1.171 0 1 BDAF Cc1ccnc2c1CCN[C@H]2c1cc[nH]c1 963075590 SRZLKCCJZLDFEQ-LBPRGKRZSA-N 213.284 1.953 0 1 BDAF COc1cc([C@@H](OC)[C@H](C)O)cc(OC)c1O 14638083 VVEVGZSNVASIHR-MADCSZMMSA-N 242.271 1.478 0 1 BDAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccc[nH]1)N2C 169347679 OIZWVNZMCVNJSW-LYIQGSDWSA-N 248.326 1.754 0 1 BDAF Cc1ccc(S(C)(=O)=O)cc1/C=C\C(=O)O 206845881 JMPWBEDEWAPCMU-XQRVVYSFSA-N 240.280 1.496 0 1 BDAF O=C(CCc1ccccc1)NN1CC=CCC1 29567801 QAIBPEHPIIXYLU-UHFFFAOYSA-N 230.311 1.912 0 1 BDAF CNc1nn(-c2cccc(Cl)c2)nc1N 4437563 UDYXQSKRAZKRDP-UHFFFAOYSA-N 223.667 1.545 0 3 BDAF O=c1[nH]c2c(Cl)cc(Cl)cc2n(O)c1=O 100918460 DMJQKXMAKZEBOF-UHFFFAOYSA-N 247.037 1.234 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@H](N)C(C)C)=C(O)O 100388820 QRRRFSIKXPSBKO-HTQZYQBOSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro Cc1cccc(OC[C@@H](O)CN[C@@H](C)C[18F])c1 101547354 DIYDLIFSZIZBCW-MQMIZKICSA-N 240.309 1.682 0 1 BDAF O=[N+]([O-])/C=C1\NCCN1Cc1ccsc1 103211445 XTELSVICTBTGQR-RMKNXTFCSA-N 225.273 1.229 0 1 BDAF O=[N+]([O-])/C=C1\NCCN1C1CCCCC1 103213132 CQXMYCPCVIENPL-CSKARUKUSA-N 211.265 1.300 0 1 BDAF Cn1ncc2cnc(Cc3ccccc3)n2c1=O 29416576 MCKJCAABOPCJCN-UHFFFAOYSA-N 240.266 1.019 0 1 BDAF C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CC[C@H](O)CO 60288940 MHIZHTGSWSNQQF-RHYQMDGZSA-N 230.348 1.553 0 1 BDAF biogenic,in-vitro CCCC=CC=C[C@@H]1C[C@@H](O)CC(=O)[C@H]1CO 2356560831 HBWFPUIBEDBVSO-UPJWGTAASA-N 238.327 1.847 0 1 BDAF CC(=O)C[C@@H](O)C(=O)c1c[nH]c2ccc(O)cc12 2356803191 WUXSVDUOUXWDDZ-GFCCVEGCSA-N 247.250 1.396 0 1 BDAF CCn1c(=O)c2cc(CO)cn2c2ccccc21 34152094 MKZUDQUTZOAEQN-UHFFFAOYSA-N 242.278 1.766 0 1 BDAF COc1cc(/C(C)=C/[C@@H](C)O)oc(=O)c1C 36375356 FXQRSXWMFRVMOS-WVXIBAHESA-N 224.256 1.741 0 1 BDAF NC[C@H](NO)c1c[nH]c2ccc(Cl)cc12 71340658 VCJYYJPFEJAFJY-JTQLQIEISA-N 225.679 1.800 0 1 BDAF Cn1cc([C@H]2CC(=O)NC(=N)N2)c2ccccc21 45302531 OVHMFQNRIDSWTP-SNVBAGLBSA-N 242.282 1.264 0 1 BDAF O=C(O)[C@H]1C[C@H]2C[C@H]1[C@H]1C[C@H](C(=O)O)C[C@@H]12 254004718 RKLMSTQEVORNHJ-AIGBEWNKSA-N 224.256 1.454 0 3 BDAF CC(=O)O[C@H]1C[C@H]2C=C[C@H]3[C@@H](CC[C@@H]13)O2 299814397 GEHSQLAXYPSWLX-OOCWMUITSA-N 208.257 1.672 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc(N)c(N)cc2[nH]1 587122348 DHASENRAXKDRTG-MOFOKWOHSA-N 223.255 1.085 0 1 BDAF Nc1c(CCC(=O)O)[nH]c2c(C(=O)O)cccc12 587637461 DBNWRPZRTJSVSK-UHFFFAOYSA-N 248.238 1.466 0 1 BDAF O=C(O)CCc1nc(COc2cccnc2)no1 958074708 DSURFQSPQAYEOY-UHFFFAOYSA-N 249.226 1.061 0 1 BDAF CCCc1cncc2c1CC[C@@H]1CNCCN21 1857757371 VYXNIKAQYHJXKC-GFCCVEGCSA-N 231.343 1.759 0 1 BDAF CC1(C)CC(=O)c2cc(C(=O)CO)ccc2O1 13305624 QWGPUIVPOWVIED-UHFFFAOYSA-N 234.251 1.605 0 1 BDAF CCCCN1C(=O)C(=O)NC[C@@H]1[C@@H](C)CC 13662261 QVERZEJSWXTYFA-VHSXEESVSA-N 226.320 1.160 0 3 BDAF COc1cc(OC)c(C(C)=O)c(OC(C)=O)c1 14774810 RBIJJTIPYJFRLT-UHFFFAOYSA-N 238.239 1.832 0 1 BDAF CCOP(=O)(OCC)N1CCOC1=O 103196012 FSICXZIOBGUAQU-UHFFFAOYSA-N 223.165 1.620 0 1 BDAF C[C@H]1CC(=O)O[C@]2(C[C@@H]3CC[C@@H]2CN3C)C1 100772272 KUBGFNFNLFGTGA-NOHGZBONSA-N 223.316 1.812 0 1 BDAF endogenous,in-man c1cnc2cc(N3C[C@@H]4C[C@H]3CN4)sc2c1 28708975 FBYRFQIOGQWIOF-IUCAKERBSA-N 231.324 1.847 0 1 BDAF COc1cc(O)cc2c1[C@@H](C)N[C@H](C(=O)O)C2 2356494666 LXQHGFYWCMBZNJ-MUWHJKNJSA-N 237.255 1.061 0 1 BDAF Cn1nc(-c2ccccc2Cl)n(C)c1=O 26668940 ZLWMYBZOUMGRRY-UHFFFAOYSA-N 223.663 1.439 0 1 BDAF CO[C@H]1c2cccc(O)c2C(=O)O[C@@H]1C 2356721026 QPZRBNZLAHWNFI-LHLIQPBNSA-N 208.213 1.639 0 1 BDAF CCc1cc(=O)oc2nc(C(C)C)nc(O)c12 66097247 ZAJSEPOBSDVHMH-UHFFFAOYSA-N 234.255 1.974 0 1 BDAF COc1ccc2c(c1)N(C)[C@@H]1[C@H](C)NCC[C@H]21 519157 AJIJUGAQRBRAJB-MRCXROJRSA-N 232.327 1.979 0 1 BDAF biogenic O=C(O)c1cccc(OCCCO[N+](=O)[O-])c1 43071243 XDQHZBIHHCIGRZ-UHFFFAOYSA-N 241.199 1.362 0 1 BDAF Fc1ccc2c(ccn2CC2=NCCN2)c1 653842775 OYUCSTYEBHAWMN-UHFFFAOYSA-N 217.247 1.782 0 1 BDAF Nc1ncc(Cl)nc1-c1nc2cnncc2[nH]1 587087297 NVIXQDHOUSUJMM-UHFFFAOYSA-N 247.649 1.046 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc(F)cc(C(=O)O)c2[nH]1 587246985 RTKUFEKXSIEDFZ-XPUUQOCRSA-N 249.245 1.605 0 1 BDAF C[C@@H]1O[C@H]1c1nc2c(Cl)ncnc2[nH]1 586917244 OJABDCVORVSEEH-WVZVXSGGSA-N 210.624 1.466 0 1 BDAF CCCN=c1[nH]nc(-c2ccncc2)o1 1857636975 XFFOWBLVIGMKLN-UHFFFAOYSA-N 204.233 1.375 0 1 BDAF CC[C@H]1N=C(N)N=C(N)N1c1ccc(C)cc1 13809231 JVSPLIKLKSADIK-JTQLQIEISA-N 231.303 1.181 0 1 BDAF [C-]#[N+]c1ccc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)o1 169711286 ILBHGBTWZRVMPE-UWVGGRQHSA-N 245.282 1.512 0 1 BDAF CCN[C@H]1CCc2c(O)cc(O)cc2C1 29326387 BXIDDUMAENPIND-VIFPVBQESA-N 207.273 1.565 0 1 BDAF CCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C[C@@H](O)CC)O1 2356716360 KJHMFBXSFYEECB-RHYQMDGZSA-N 244.331 1.894 0 1 BDAF Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nn1 1911575879 LPTFEQGOUSWDCX-BIIVOSGPSA-N 225.679 1.259 0 1 BDAF O=C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1 257537422 RYLSVBDVGRSVHE-AYRXBEOTSA-N 248.370 1.524 0 1 BDAF CCCc1nc2nc(O)nc(O)c2cc1CC 587560341 AGIIIDXNVPIUEK-UHFFFAOYSA-N 233.271 1.951 0 1 BDAF Oc1nc(O)c2ccc(C[C@@H]3CCOC3)nc2n1 587562497 CIYWBZYZMKSCFZ-ZETCQYMHSA-N 247.254 1.015 0 1 BDAF COc1ccc2c(c1)C[C@H]1CNC[C@@H]2C1 13981586 IJGXBJUJDSODSN-KOLCDFICSA-N 203.285 1.944 0 1 BDAF CN1CC[C@H]2OC(=O)c3ccccc3[C@H]2C1 169320068 PDPLBVIQNAZCAX-VXGBXAGGSA-N 217.268 1.645 0 1 BDAF Cc1cc(F)c(C(=O)N2C[C@@H]3CNC[C@H]3C2)o1 169711244 ZBKNVHICMHEOLA-IUCAKERBSA-N 238.262 1.019 0 1 BDAF CC(C)C[C@H](N)[C@@H](O)C[C@@H](CC(C)C)C(=O)O 58638979 VQUMYZBNWKMCTB-WOPDTQHZSA-N 245.363 1.858 0 1 BDAF in-vitro CC[C@H](C)C(NC(=O)[C@H](N)[C@H](C)CC)=C(O)O 100387066 OHXHHJOSJWGMNF-HRDYMLBCSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro C[C@H]1N=C(CC(=O)O)C(c2ccccc2)=N1 28710945 LLSCYZIDADQHOB-QMMMGPOBSA-N 216.240 1.751 0 1 BDAF CN(c1ncnc2c1ncn2CC1CC1)C1CC1 26945394 MEANXOGQRNMFES-UHFFFAOYSA-N 243.314 1.835 0 1 BDAF CC(=O)Nc1cc2ccc(O)c(C)c2oc1=O 39020055 ZLXZSSBRTBVVRE-UHFFFAOYSA-N 233.223 1.765 0 1 BDAF CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](O)[C@@H]1C(=O)O 35455632 QNHUKXZHEMSPPA-HNLSVRMLSA-N 240.299 1.341 0 1 BDAF Cc1cc(-c2c[nH]c(C(N)=O)c2C)ccn1 218889478 GBEUJGXZRJILPH-UHFFFAOYSA-N 215.256 1.792 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CO1)O2 587413998 UZJAZNCHXVLXQJ-AAEUAGOBSA-N 233.267 1.700 0 1 BDAF C[C@@H](O)Cc1nc2c(F)cnc(Cl)c2[nH]1 586890455 JRZCGUDXJXFXDU-SCSAIBSYSA-N 229.642 1.674 0 1 BDAF CN(C)c1ncccc1-c1nc2cnncc2[nH]1 587196215 UHCSICMDCUEWLI-UHFFFAOYSA-N 240.270 1.481 0 1 BDAF CC1(C)C[C@@H]1c1ccc2c(O)nc(O)nc2n1 587561255 GNIRDSKZENYUAB-SSDOTTSWSA-N 231.255 1.950 0 1 BDAF CCCCc1cnc2nc(O)nc(O)c2c1 587561220 FRJHJUOVWGGMDT-UHFFFAOYSA-N 219.244 1.779 0 1 BDAF OCCc1nc2ccc3ncccc3c2[nH]1 586894369 BJKWPBOQPSZTAV-UHFFFAOYSA-N 213.240 1.646 0 1 BDAF Cc1cnc2[nH]c(CC3OCCO3)nc2c1 586907958 LDBPWELBOGARDA-UHFFFAOYSA-N 219.244 1.182 0 1 BDAF COC(=O)c1ccc(OC(=O)N(C)C)cc1 103181881 SMBGVOJVZUXMCX-UHFFFAOYSA-N 223.228 1.534 0 1 BDAF O[C@H](c1nccs1)[C@@H]1CC2CCN1CC2 29489488 GNDDVDSPZITGIA-UWVGGRQHSA-N 224.329 1.661 0 1 BDAF CC[C@H]1c2ccccc2CCN1CC1=NCCN1 27656101 YCOLEDIRVVMMDC-AWEZNQCLSA-N 243.354 1.998 0 1 BDAF CC(C)Cc1ncc(CC(C)C)n(O)c1=O 33913459 VIXDKWMATBSRFJ-UHFFFAOYSA-N 224.304 1.878 0 1 BDAF CC(=O)Nc1[nH]c(-c2ccccc2)nc1C(N)=O 45324114 XPTVJOMFYFRVEB-UHFFFAOYSA-N 244.254 1.134 0 1 BDAF O=c1cc(COc2cccnc2)occ1O 96272009 USCPPUZGJBOBTC-UHFFFAOYSA-N 219.196 1.319 0 1 BDAF CN1C[C@H]2C[C@H]1CN2c1ccc(Cl)nc1 253680110 XJLJVFDYHOFEDC-VHSXEESVSA-N 223.707 1.628 0 1 BDAF Cc1ccc(-n2cc(O)c(=O)cc2CO)cc1 299864324 MDNMDOSQNMGIAA-UHFFFAOYSA-N 231.251 1.344 0 1 BDAF CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1 653721472 JCGJTFBZTOZPAF-JTQLQIEISA-N 234.299 1.521 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(O)ncnc2[nH]1 587961401 FSMITJDUZLVDKR-NKWVEPMBSA-N 246.270 1.216 0 1 BDAF C/C=C1\CO[C@H](OC)C2=C1CCOC2=O 1857620873 WJWUZBXBSOJHOD-KTROKBFUSA-N 210.229 1.179 0 1 BDAF COc1cncc([C@@H]2CN3CCC[C@H]2C3)n1 13448306 DVEMMBUZHGJCHR-VHSXEESVSA-N 219.288 1.294 0 1 BDAF C[C@@H](O)CCCCCCC[C@@H](O)CC(=O)O 13485465 VKFCFBZYXIQAIJ-GHMZBOCLSA-N 232.320 1.934 0 1 BDAF in-vitro CCCC[C@H](O)/C=C\[C@H]1CC=CC(=O)O1 14825541 AKDFAXNMDAJWDL-DOSOYNOZSA-N 210.273 1.965 0 1 BDAF O=C1CSCC(=O)Nc2ccccc2N1 1643647 QXWVLUFPWNXPQD-UHFFFAOYSA-N 222.269 1.310 0 1 BDAF CN1C(=O)[C@]2(C=C[C@H](O)CC2)c2ccccc21 1654038 SBHKAPKPPWQRCN-HZMBPMFUSA-N 229.279 1.612 0 1 BDAF N=C1OCCN1Cc1ccc(Cl)nc1 3993741 SQFNSAVOYBZNRJ-UHFFFAOYSA-N 211.652 1.502 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(OC)c2[nH]1 587234556 GZEGSASHXHKBBR-SFYZADRCSA-N 245.282 1.421 0 1 BDAF Cc1cncc2[nH]c(/C=C/C=C/C(=O)O)nc12 587966782 DJRUTLAARPXCFH-ZUVMSYQZSA-N 229.239 1.920 0 1 BDAF CSCC(C)(C)c1nc2cnncc2[nH]1 586968359 CJHGBQWKONXDIF-UHFFFAOYSA-N 222.317 1.994 0 1 BDAF CN1C(=O)c2ccccc2N/C1=C\CC(=O)O 957725143 DULGNGKOACOVDB-UXBLZVDNSA-N 232.239 1.500 0 1 BDAF COc1ccc2ccn(CCNC(C)=O)c2c1 13763005 BMGDAOCPMZSBJX-UHFFFAOYSA-N 232.283 1.786 0 1 BDAF CCNc1c(C(=O)OCC)cnc2ccnn12 26480890 IIFKEFULWNIFDE-UHFFFAOYSA-N 234.259 1.338 0 1 BDAF Cc1ccc(/C(O)=C/C2=NCCNC2=O)cc1 101909404 ORTSURQBFOLZQZ-WQLSENKSSA-N 230.267 1.465 0 1 BDAF CN(C)c1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 29554449 MKOQIVDOPMBHHG-UTUOFQBUSA-N 217.316 1.756 0 1 BDAF CCO[P@](=O)(O)N[C@@H](CC(C)C)C(=O)O 26643210 OLEALKIDKZTJPN-ZETCQYMHSA-N 239.208 1.212 0 1 BDAF CC1(C)C[C@@H]2[C@H](O)C(=O)C[C@@](C)(CCO)[C@H]2C1 2356474931 JAWCMSMCRVYEQF-JYYRZZBQSA-N 240.343 1.761 0 1 BDAF CNC[C@@H](O)c1ccc(O)c(CC(C)C)c1 2356754276 RNBMYVYNSXEUSQ-CYBMUJFWSA-N 223.316 1.844 0 1 BDAF OCCc1nc2c(F)cnc(Cl)c2[nH]1 586894543 LBRXIZPDAFILSZ-UHFFFAOYSA-N 215.615 1.285 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc(Cl)cnc2[nH]1 587246456 LEYTXKPUHALRRL-BQBZGAKWSA-N 222.679 1.816 0 1 BDAF Oc1nc2cccc3c2n1C[C@@H](NCC1CC1)C3 12355934 BZPXXRXAIGZHIA-NSHDSACASA-N 243.310 1.666 0 1 BDAF 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NS(=O)(=O)OC[C@@H]1CCc2ccccc2C1 27997627 ZHXUHYTZGNTNSX-SECBINFHSA-N 241.312 1.012 0 1 BDAF Cc1cc2nc(C(F)(F)F)sc(=O)n2n1 103281111 CIFOVGFVJDDHGC-UHFFFAOYSA-N 235.190 1.478 0 1 BDAF Clc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 25966287 CKXWRJNYEPKBPI-HLTSFMKQSA-N 209.680 1.738 0 1 BDAF CCCN1C(=O)OC[C@@H]1Cc1c[nH]cn1 29312419 RCVKOSWUBBWVEL-VIFPVBQESA-N 209.249 1.183 0 1 BDAF Cc1nn(C)c2sc3c(=O)[nH]cnc3c12 63539403 YCVWBBWJVCFSQB-UHFFFAOYSA-N 220.257 1.180 0 1 BDAF CCC(=O)CCc1ccc(C(=O)[C@H](C)O)o1 2356802487 SHVLDFMVBSKNIK-QMMMGPOBSA-N 224.256 1.755 0 1 BDAF CC1=N[C@@H](C)C(=O)Nc2cc(C(=O)O)ccc21 473160563 YKTDQVMWDOCFFV-ZETCQYMHSA-N 232.239 1.534 0 1 BDAF Cc1ccc2nc(C3(O)CCOCC3)[nH]c2n1 586913596 NORIYJUAAAMQPA-UHFFFAOYSA-N 233.271 1.264 0 1 BDAF C[C@@H](O)Cc1nc2cc3c(cc2[nH]1)OCO3 586891812 PNMUKSILGCATRJ-ZCFIWIBFSA-N 220.228 1.215 0 1 BDAF C[C@@H](c1nc2cncnc2[nH]1)n1cc(Cl)cn1 587082953 ZJVJZCGAKAJYLT-LURJTMIESA-N 248.677 1.812 0 1 BDAF Cc1nccc2[nH]c([C@@H](N)[C@H](C)F)nc12 587126348 XBAWMAXHTUECMA-XNCJUZBTSA-N 208.240 1.624 0 1 BDAF CC(C)(C)OC(=O)[CH-]C(=O)C(=O)OC(C)(C)C 100037015 CJUWBNRKPAONLM-UHFFFAOYSA-N 243.279 1.443 0 1 BDAF Oc1nc2cccc3c2n1C[C@H](NCC1CC1)C3 12355933 BZPXXRXAIGZHIA-LLVKDONJSA-N 243.310 1.666 0 1 BDAF Cc1cccc2c(N3CCOCC3)cc(=O)oc12 13608108 HXUJEFDGGXBUQX-UHFFFAOYSA-N 245.278 1.938 0 1 BDAF in-vivo NS(=O)(=O)c1ccc2c(c1)C1CCN2CC1 2474123 JKSGCDQMBLIVAT-UHFFFAOYSA-N 238.312 1.031 0 1 BDAF CCC1=Nc2c(C)nn(C)c2C2=N[C@H](C)CN12 100919761 KEPDTSPQAAEBIC-SSDOTTSWSA-N 231.303 1.633 0 1 BDAF C[C@@H]1CC[C@H](O)[C@]2(C)C[C@@H](O)CC[C@@]12O 2356328356 TVBXZYIQQHPCFC-WTPMCQDGSA-N 214.305 1.059 0 1 BDAF CC1(C)O[C@]2(C)C[C@H]3CC[C@@H](CO)[C@@](N)(C2)[C@H]31 2356779709 WXIBYDKQHMQAPU-VGYDOTAVSA-N 239.359 1.680 0 1 BDAF N[C@H]1CC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1 66079690 SUSVCWSIXVRRAR-JQWIXIFHSA-N 244.294 1.787 0 1 BDAF O=C(O)CCN1CCN2[C]1Nc1ccccc12 2356837429 SQZCRIZSMJYCJE-UHFFFAOYSA-N 232.263 1.156 0 1 BDAF O[C@]12C=CO[C@H]1O[C@H](C1CCCCC1)C2 39039796 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CCOC(=O)c1cn2cnc3cccc(c1=O)c32 26823370 ZXQIUGZFSRLIOJ-UHFFFAOYSA-N 242.234 1.462 0 1 BDAF Cn1ccnc1[S@@](=O)Cc1cccnc1 27634979 PJFPOQYCQLTUCR-OAHLLOKOSA-N 221.285 1.123 0 1 BDAF CN(C)c1ccc2c(c1)C[C@](N)(C(=O)O)CC2 25990148 IMSNOZMVGWJDHG-ZDUSSCGKSA-N 234.299 1.023 0 1 BDAF C[C@@H]1COC(=O)[C@@]1(CCC(N)=O)c1ccccc1 2356544388 NPLJKOBUNFVFNT-QMTHXVAHSA-N 247.294 1.383 0 1 BDAF CCO[C@@H]1C[C@H]2CC[C@](C)(O)[C@H]2C(=O)O1 39039941 RXWSBWAEIRXXDN-LOKLDPHHSA-N 214.261 1.073 0 1 BDAF CCn1ccc(N2C[C@H](CNC)OC2=O)c1 73168999 KEJPWJDYXZTQNL-JTQLQIEISA-N 223.276 1.053 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cc(=N)[nH]cc2[nH]1 586885231 APLJBHPUKMAZKL-LLVKDONJSA-N 220.276 1.234 0 1 BDAF CCC(=O)NCCc1ccc(F)c(OC)c1 1857610905 POCDFQMKOFJYLD-UHFFFAOYSA-N 225.263 1.903 0 1 BDAF CCO[C@@H]1OC(C(=O)O)=C[C@H](C)[C@H]1CCCO 13634598 UOOKUBFGRZPUOT-YGOYTEALSA-N 244.287 1.373 0 3 BDAF C[C@@H]1OC2(CCN(C)CC2)C[C@@H]1N(C)C 13741203 XOSAAJZSXBXLJH-QWRGUYRKSA-N 212.337 1.190 0 1 BDAF CN1CCC(OC(=O)c2ccoc2)CC1 169330678 XZFMPSREWBNSQT-UHFFFAOYSA-N 209.245 1.531 0 1 BDAF CCc1ccccc1NNc1cc(=O)[nH]c(=O)[nH]1 1646781 ADUYEKOFCWDXPB-UHFFFAOYSA-N 246.270 1.065 0 1 BDAF CCc1nc2c(C)nn(C)c2c2nccn12 27523298 QFPSDFGJYXSERM-UHFFFAOYSA-N 215.260 1.487 0 1 BDAF Cn1c2ccc(O)cc2c2cc[n+](C)cc21 36287015 OEJPDCAOADNKRJ-UHFFFAOYSA-O 213.260 1.862 0 1 BDAF in-vivo Nc1nc2cnc(-c3ccccc3)cn2n1 95921352 NKIXJKQWFAULJD-UHFFFAOYSA-N 211.228 1.374 0 1 BDAF in-vitro C[C@@H](Cc1nc2cnc(Cl)[nH]c-2n1)N(C)C 587191878 OYYWMHLSEHCYPS-LURJTMIESA-N 239.710 1.451 0 1 BDAF C=C(NC(C)=O)c1nc2cccc(C)c2[nH]1 587203876 PGSRXEZZXVJWKA-UHFFFAOYSA-N 215.256 1.978 0 1 BDAF Cc1cccc2nc(-c3c[nH]c(=N)nc3O)[nH]c12 587253344 INDQHOFLZSSIJE-UHFFFAOYSA-N 241.254 1.446 0 1 BDAF COC(=O)c1ccnc2[nH]c(C3=COCC3)nc12 586913046 KVYXDJQNNOCLGJ-UHFFFAOYSA-N 245.238 1.506 0 1 BDAF C[C@H](CCc1nc2ccnc(O)c2[nH]1)CC(=O)O 587962111 ADWXCXALZKLCIP-SSDOTTSWSA-N 249.270 1.707 0 1 BDAF CCCCNC(=O)c1c(O)cc(O)cc1O 1772629468 RIGZCLVXUGCOKW-UHFFFAOYSA-N 225.244 1.333 0 1 BDAF COc1c(Nc2cc(F)cc(F)c2)c(=O)c1=O 166742624 PBMIUTGLONTKGD-UHFFFAOYSA-N 239.177 1.313 0 1 BDAF O=c1cc(Cc2cccc(Cl)c2)[nH][nH]c1=O 205744180 IBJIPOGULUXHDV-UHFFFAOYSA-N 236.658 1.307 0 1 BDAF Cc1csc2c(C(N)=O)cnc(N)c12 103234572 NESGUQFNUXZJJR-UHFFFAOYSA-N 207.258 1.286 0 1 BDAF Fc1cccc2c1CN(CC1=NCCN1)CC2 27657290 XTDDPRPYOCZDNW-UHFFFAOYSA-N 233.290 1.186 0 1 BDAF CO[C@@H]1c2occc2Cc2ccc(=O)oc21 2356689455 KGZDKFWCIPZMRK-GFCCVEGCSA-N 218.208 1.873 0 1 BDAF NCCOC(=O)c1csc(-c2ccccc2)n1 82074821 BIOTUGZOKNAHAG-UHFFFAOYSA-N 248.307 1.926 0 1 BDAF OCc1cc2c(Nc3ccncc3)ncnn2c1 299830247 MAKAUAVILXENJH-UHFFFAOYSA-N 241.254 1.360 0 1 BDAF Clc1c[nH]c2nc(CC3CC3)nc-2n1 587959853 REEWMSNGLSYJCE-UHFFFAOYSA-N 208.652 1.910 0 1 BDAF C[C@H](F)[C@H](N)c1nc2ccc(C(=N)N)cc2[nH]1 587122759 GQEWRUDPBNDYCM-CDUCUWFYSA-N 235.266 1.205 0 1 BDAF Nc1nccn2cc(-c3ccccc3)nc12 1857628724 GEHCKBRTJUMTPJ-UHFFFAOYSA-N 210.240 1.979 0 1 BDAF Cc1cnc2c([SH](=O)=O)cccc2c1 150344661 RPLVDIXQTLHWEQ-UHFFFAOYSA-N 207.254 1.514 0 1 BDAF in-vitro Nc1nc2cc(Cc3ccco3)[nH]c2c(=O)[nH]1 169714492 VELRMUOWDSJNFA-UHFFFAOYSA-N 230.227 1.017 0 1 BDAF O=C(O)C=C[C@@H](O)CCCCCCCC(=O)O 2356349150 UHLUIRZFRDVZGV-JTQLQIEISA-N 244.287 1.803 0 1 BDAF CC1(C)NC(C)(C)C(N=O)=C2NON=C21 104035946 WUQDAHBYOMBGBU-UHFFFAOYSA-N 210.237 1.016 0 3 BDAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C 53059280 QFHMLRWKLHONAO-ZDUSSCGKSA-N 246.310 1.814 0 1 BDAF CC[C@H](O)[C@H](C)[C@H](O)[C@@]1(C)C[C@H](C)C(=O)O1 2356771116 QKUJJZCQQUIMAA-VGBILLHSSA-N 230.304 1.096 0 1 BDAF CC[C@H](CC(C)=O)N1CNc2c(O)ncnc21 2356807672 XZYWHBQZJSOSPL-MRVPVSSYSA-N 236.275 1.129 0 1 BDAF COC(=O)c1c(C)n(O)c2ccc(C)cc2[n+]1=O 137260366 VWPAYFBSEBOWPW-UHFFFAOYSA-N 249.246 1.197 0 1 BDAF Cc1sc(-c2ccccc2O)nc1C(N)=O 96086436 GTAOOSULSMGNGC-UHFFFAOYSA-N 234.280 1.923 0 1 BDAF N[C@H](c1ccsc1)c1nc2c(O)ncnc2[nH]1 587025256 GEHLRUXIKJEZIZ-ZCFIWIBFSA-N 247.283 1.168 0 1 BDAF N=c1[nH]cc2nc(-c3ccoc3C3CC3)nc-2[nH]1 586901819 OOOOBKUCNSERPQ-UHFFFAOYSA-N 241.254 1.854 0 1 BDAF CCCc1nn(C)c2c1NC1(CCCC1)NC2=O 1772615573 MGVGACFBAHZHQE-UHFFFAOYSA-N 248.330 1.798 0 1 BDAF CNC(=O)c1ccc(OC/C(=C/F)CN)cc1 205705619 VMRJOQQGMNKVJX-RMKNXTFCSA-N 238.262 1.237 0 1 BDAF COc1cc2c(c(O)c1C)C(=O)[C@@H](OC)O2 157003176 HUGWHUCHDWOFLZ-NSHDSACASA-N 224.212 1.257 0 1 BDAF CC(C)(C)N1C[C@]23C=C[C@@H](C[C@@H]2C1=O)O3 102374947 YFAZSBGLEXVWJM-YGOYTEALSA-N 207.273 1.341 0 1 BDAF CN1CNc2ncnc(NCc3ccccc3)c21 27406848 JTGDRYYAMCGEMS-UHFFFAOYSA-N 241.298 1.908 0 1 BDAF CSC=CC(=O)OC[C@@H]1CCN2CCC[C@H]12 2356506145 CSBNFFCXWVMDOG-WDEREUQCSA-N 241.356 1.891 0 1 BDAF CCOC(=O)[C@@]1(N(C)C)CCCC[C@]1(O)CC 2356720969 PGJJWEQJZIWKQY-OLZOCXBDSA-N 243.347 1.565 0 1 BDAF COc1cc2c(c(OC)c1)[C@H]1CCC(=O)N1CC2 139143896 KHTWOVBNKKCXDV-LLVKDONJSA-N 247.294 1.923 0 1 BDAF C/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C 34285618 TXJOTIFCEKOXSM-WQPYABEOSA-N 212.289 1.901 0 1 BDAF CSc1ccc2nc(CCO)[nH]c2c1 586894648 QDGSLYRPJIQKOH-UHFFFAOYSA-N 208.286 1.820 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cnc(Cl)[nH]c-2n1 587122008 BBMJRCQGGVVDKW-WVZVXSGGSA-N 229.646 1.316 0 1 BDAF Cc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586925722 IGVXLWJCLZDNLI-WAYWQWQTSA-N 236.296 1.887 0 1 BDAF C[C@H](Cn1cc(Cl)cn1)[C@@H](N)N=O 957595815 VTQXEAPATKJQSC-VDTYLAMSSA-N 202.645 1.224 0 1 BDAF O=C(O)c1c(O)nnc2c1CCc1ccccc1-2 13604599 PMBCMAWQOIKFGM-UHFFFAOYSA-N 242.234 1.646 0 1 BDAF c1cnc2c(N3C[C@@H]4C[C@@H]3CN4)csc2c1 100068380 RWPWDGJFOXXHLE-DTWKUNHWSA-N 231.324 1.847 0 1 BDAF C[C@H](O)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356308696 OYSMOLDBBVCADN-WGBDABJCSA-N 228.332 1.472 0 1 BDAF CSCC[C@@H]1NCc2ccccc2NC1=O 28956375 MOLGXMDGTKBRHS-NSHDSACASA-N 236.340 1.850 0 1 BDAF O=C1C=CC(=C[C@@H](O)COc2ccccc2)O1 2356523791 FWZOULQNUWPVPC-SNVBAGLBSA-N 232.235 1.423 0 1 BDAF COC1=C[C@@H]2C=CC(=O)O[C@@H]2C=C1OC 2356676042 LXSMPRAHGIBJFU-JGVFFNPUSA-N 208.213 1.158 0 1 BDAF CCCCOC(=O)NC(=O)c1csnn1 34566720 OGTVIKNXYMRHRN-UHFFFAOYSA-N 229.261 1.205 0 1 BDAF CN1C2=NCCCN2C(=O)c2cc(O)ccc21 299833805 WVCUFSLRUAOKQS-UHFFFAOYSA-N 231.255 1.044 0 1 BDAF CN(C)C(=O)Cc1nc2cccc(Cl)c2[nH]1 587197110 IYZUYOFIJIRRDP-UHFFFAOYSA-N 237.690 1.847 0 1 BDAF OCc1ccc2nc(-c3csc(O)n3)[nH]c2c1 587016991 HAGCVPLWBRJXFO-UHFFFAOYSA-N 247.279 1.884 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc(Cl)cnc2[nH]1 587126672 XMXMCIHCVODODS-FBCQKBJTSA-N 228.658 1.969 0 1 BDAF CCCn1c(=O)c2[nH]ccc2n(CCC)c1=O 12405587 LWDDPJKYTDZXKY-UHFFFAOYSA-N 235.287 1.311 0 1 BDAF O=C1N[C@@H]2[C@@H](O)CCCC[C@@H]2C12CCCCC2 17193838 JVAQZCQNBOWERX-SRVKXCTJSA-N 237.343 1.986 0 1 BDAF CCOc1cc(CCN)cc(OC)c1OCC 1999771 VFOAVFQWZYUFQZ-UHFFFAOYSA-N 239.315 1.994 0 1 BDAF CCC=CC=C1CO[C@]2(CC[C@@H](CO)O2)[C@@H]1O 2356412657 XARYPOJIZIDWQJ-XQQFMLRXSA-N 240.299 1.138 0 1 BDAF Cc1[nH]c(=O)[nH]c1C(=O)c1cccnc1Cl 27994042 LEPDQHXHZSQUPV-UHFFFAOYSA-N 237.646 1.291 0 1 BDAF COc1cc2c(c(O)c1C=O)[C@@H](OC)OCC2 2356799928 PMBCUZNHZOXWJF-LBPRGKRZSA-N 238.239 1.431 0 1 BDAF O=C1N=C2N=CC=C3c4ccccc4N=C1N32 2356819717 FEMKZWNCBUSCFM-UHFFFAOYSA-N 222.207 1.354 0 1 BDAF CN1[C@H](COc2ccc(F)nc2)C[C@H]2C[C@H]21 1911575225 CZZTUVCSFLVVCL-ATZCPNFKSA-N 222.263 1.692 0 1 BDAF CCOC(=O)NO[C@@H](C(=O)O)c1ccccc1 45201394 PHLKGZUDRAYDPL-SECBINFHSA-N 239.227 1.490 0 1 BDAF N[C@@]1(C(=O)O)C[C@H]2C[C@@H]1c1ccccc12 49115418 JUPLZXSOBSRGGE-XXFPWJFMSA-N 203.241 1.443 0 1 BDAF Cc1sc2nc(=S)n(N)c(O)c2c1C 143892703 LGGVIMXHDIMFFT-UHFFFAOYSA-N 227.314 1.864 0 1 BDAF Cn1c(N)nc([C@H]2C[C@H]2c2ccccc2)cc1=O 95553844 VTVXXFGROBMFAL-QWRGUYRKSA-N 241.294 1.634 0 1 BDAF in-vitro CN(C)c1cc(O)c2c(=O)cc(C(=O)O)oc2c1 299858099 QJAVDJFMAVOMMY-UHFFFAOYSA-N 249.222 1.263 0 1 BDAF N=c1[nH]cc(/C=C/CNC(=O)c2ccccc2)[nH]1 473112755 DICYCWHHQBDWAR-QPJJXVBHSA-N 242.282 1.265 0 1 BDAF COc1cc2nc([C@@H]3CCOC3)[nH]c2cn1 586910772 BBVCXZUNNJTMRF-SSDOTTSWSA-N 219.244 1.470 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)cc(F)c2[nH]1 587236210 UODVGEBAYCNXSG-YUMQZZPRSA-N 247.273 1.860 0 1 BDAF CC[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1=O 587562304 VZSPXIREUVTSCB-YFKPBYRVSA-N 245.238 1.201 0 1 BDAF Cc1[nH]c2c(C(=O)O)cccc2c1C(N)=O 587639017 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CCC[C@H]1CC(=O)N([C@H](CC2CC2)C(N)=O)C1 114097352 KZKUUHRXTKUZHT-WDEREUQCSA-N 238.331 1.289 0 1 BDAF CN1CC(=O)N(c2ccc3c(c2)CCC3)C1=S 27758544 LNAMMQSFHJHFPF-UHFFFAOYSA-N 246.335 1.739 0 1 BDAF COC(=O)C[C@@H]1CCC(=O)[C@H]1CC=CCCO 2356731705 XCZTYYQNVNLGKI-QWRGUYRKSA-N 240.299 1.474 0 1 BDAF Cc1c2c(c(O)c3c1C[C@](C)(CO)C3)COCC2 2356826601 HYFUPDNSOFIKIF-HNNXBMFYSA-N 248.322 1.871 0 1 BDAF O=C(O)c1ccc2c(c1C(=O)O)C(=O)CCC2 40977597 BFCFDVKUMYEPQU-UHFFFAOYSA-N 234.207 1.602 0 1 BDAF C/C=C/[C@@H]1O[C@H](/C=C/C)C2=C[C@@H](O)C(=O)O[C@@H]21 238778265 DXYMGZNZFBKDCX-CALHPQQMSA-N 236.267 1.119 0 1 BDAF Oc1nc2cc3nc(C4=COCC4)[nH]c3cc2[nH]1 586911901 AOYFCDUIYUXIHW-UHFFFAOYSA-N 242.238 1.906 0 1 BDAF OC1(c2nc3cccc(F)c3[nH]2)CCOCC1 586913879 RTGSFHBUNWTROD-UHFFFAOYSA-N 236.246 1.700 0 1 BDAF C[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21 587561559 JQLOTDVQYPGQOT-ZCFIWIBFSA-N 231.255 1.876 0 1 BDAF O[C@H]1CNC=Nc2c1ncn2Cc1ccccc1 13207466 ZHXZKSYUECAEFG-NSHDSACASA-N 242.282 1.228 0 1 BDAF CNC(=S)N[C@H]1CCCc2ncc(C)cc21 169324386 SOGRCVGBYMBFQT-NSHDSACASA-N 235.356 1.861 0 1 BDAF c1ccc2c3c([nH]c2c1)CN1CCNC[C@H]1C3 22588815 FLWHGQJRIYDGPK-SNVBAGLBSA-N 227.311 1.498 0 1 BDAF CCCCCOC(=O)C1=CS[C@@H]2CC(=O)N12 27517916 SCCQRGWKSNFLJU-SNVBAGLBSA-N 241.312 1.866 0 1 BDAF CN(C)C[C@H]1C[C@@H]1c1cnc2ccccn12 28960049 PDMUJEVXLBKYFU-MNOVXSKESA-N 215.300 1.999 0 1 BDAF C[C@@H]1CN(C(=O)OCc2ccccc2)O[C@@H]1O 1857591327 TXWYZZHOYUOABX-KOLCDFICSA-N 237.255 1.525 0 1 BDAF CN(C)C[C@@H]1CC(Cc2ccccc2)=NO1 73168005 VGILBAJNZGSHHK-ZDUSSCGKSA-N 218.300 1.936 0 1 BDAF CCC1(CC)C(=O)N(c2cccnc2)C1=O 45245372 OHEZXQVPDSACCJ-UHFFFAOYSA-N 218.256 1.761 0 1 BDAF in-vivo C1CC(N2C[C@@H]3[C@H]4CC[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2)CCN1 299848820 MDQXDFFCCMQKGF-OSLXHZNNSA-N 246.398 1.962 0 1 BDAF COCC(=O)Cc1nc2ccc(C)c(C)c2[nH]1 587563697 WUPBNCRNUVWZRV-UHFFFAOYSA-N 232.283 1.938 0 1 BDAF NC(=O)c1cccc2nc(C3=COCC3)[nH]c12 586913917 VKSYVAVRHYDPIZ-UHFFFAOYSA-N 229.239 1.423 0 1 BDAF N[C@@H](N=O)c1cnccc1C(F)(F)F 957622761 KQXVBMCYOUNITN-LURJTMIESA-N 205.139 1.824 0 1 BDAF COc1ccc(C(=O)c2nc(N)ns2)cc1 205592411 AFBWRORNYJVEHM-UHFFFAOYSA-N 235.268 1.360 0 1 BDAF COc1cc(/C=C/CO)ccc1OC(C)=O 584609947 XHGGXUATEDYSLB-ONEGZZNKSA-N 222.240 1.626 0 1 BDAF N=C(N)c1ccc2[nH]c(-c3c[nH]cn3)nc2c1 28568783 OADNDJUBXGSTQW-UHFFFAOYSA-N 226.243 1.237 0 1 BDAF O=C(O)[C@H]1C=CC(Br)=CC1 26265910 OWTLWKOJOVNTSK-YFKPBYRVSA-N 203.035 1.926 0 1 BDAF CC(C)=CC[C@@H]1C[C@@H](CO)[C@H](CO)C1=O 2356416378 RIQBPOOLFXBSPM-VWYCJHECSA-N 212.289 1.149 0 1 BDAF CC=C[C@H](O)[C@@H](O)C=Cc1cccc(O)c1C=O 2356632274 YUQDGJSYYKKISE-KBPBESRZSA-N 248.278 1.516 0 1 BDAF C=CC=C[C@]1(C)C[C@H](C(=O)C[C@H](C)O)C(=O)O1 2356706015 NYXBCEPIKAHGDK-OPQQBVKSSA-N 238.283 1.390 0 1 BDAF O=C(C[C@@H](O)C(=O)O)c1cccc(Cl)c1 26743645 KVBQYDKDYQZJQR-SECBINFHSA-N 228.631 1.358 0 1 BDAF CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 35963091 HRVIHQDVDQVYBE-UHFFFAOYSA-N 246.266 1.115 0 1 BDAF C1CCC([C@@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)C1 34456305 YIPHWVJKBJZSBL-QMMMGPOBSA-N 244.302 1.495 0 1 BDAF Oc1nncc2nc(C3=CCCC3)[nH]c12 586886136 ZYNQQVYWJGYATH-UHFFFAOYSA-N 202.217 1.626 0 1 BDAF C[C@H]1CCC[C@@]2(CC[C@H](O)[C@H](C)O2)O1 169633694 FHLZKMYUVAGRFB-XWLWVQCSSA-N 200.278 1.832 0 1 BDAF CCC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)O 26652292 IJINILPAVBINDJ-SNVBAGLBSA-N 249.266 1.239 0 1 BDAF O[C@@H]1C[C@H](c2ccccc2)[C@@H](NCC2CC2)[C@H]1O 2356457148 FCZUKGAFEVERGJ-TUVASFSCSA-N 247.338 1.264 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@@H](N)CC(C)C)=C(O)O 69487326 YMUUTOVKCFURHD-BDAKNGLRSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro O=c1c2cc3c(cc2nc2n1CCCC2)OCO3 39629825 WYYDRLUJEISMKP-UHFFFAOYSA-N 244.250 1.462 0 1 BDAF Cc1cnc(N(C)CCN(C)C)nc1NC1CC1 82201698 MXEVDSFRTOAFGP-UHFFFAOYSA-N 249.362 1.357 0 1 BDAF C/C=C/C=C1\C=C[C@@H]2NC[C@H](CC)[C@H](O)[C@]12O 238760987 HZSZGECQJDGGRQ-OWTJXRNJSA-N 235.327 1.149 0 1 BDAF CC(C)(CO)Nc1cc(-c2cn[nH]c2)ncn1 299844521 CKXVZALWRVTMSW-UHFFFAOYSA-N 233.275 1.050 0 1 BDAF Nc1ccccc1-c1nc(=O)c(O)cs1 473112748 DHNJTCGKKGTBFJ-UHFFFAOYSA-N 220.253 1.458 0 1 BDAF NCCNc1ncnc2[nH]c3ccc(O)cc3c12 653618939 YPQWTJAFDICTOI-UHFFFAOYSA-N 243.270 1.187 0 1 BDAF C[C@H](O)Cc1nc2c(F)cnc(Cl)c2[nH]1 586890451 JRZCGUDXJXFXDU-BYPYZUCNSA-N 229.642 1.674 0 1 BDAF NC1CC(Cc2nc3ccc(C(=O)O)cc3[nH]2)C1 587255842 ZKGPMOZVQVHKOU-UHFFFAOYSA-N 245.282 1.541 0 1 BDAF NC(=O)c1ccc2nc(CC3CC3)[nH]c2c1 587958959 ISKBFQFDNMEOFQ-UHFFFAOYSA-N 215.256 1.614 0 1 BDAF Cc1cc(C)c2[nH]c(CC(=O)N(C)C)nc2c1 587198131 YZKQKQYUTOAHSO-UHFFFAOYSA-N 231.299 1.810 0 1 BDAF O=C(O)c1cc(C2N=NN=N2)ccc1O 169316060 OCJUQMXPJORIDL-UHFFFAOYSA-N 206.161 1.922 0 1 BDAF Fc1cccc(-c2n[nH]c3c2CCNCC3)c1 1857760803 RDKPGCQYAQTIHU-UHFFFAOYSA-N 231.274 1.904 0 1 BDAF CC[C@]1(c2ccncc2)CCC(=O)N(C)C1=O 26579659 OARDVZKLHOPQIH-CYBMUJFWSA-N 232.283 1.508 0 1 BDAF CC[C@H](C)[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)CC 100387071 OHXHHJOSJWGMNF-DJLDLDEBSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro Cc1cncc(OC[C@@H]2CCCN2C)c1 26571106 MEIQBWLEAFDUMI-NSHDSACASA-N 206.289 1.863 0 1 BDAF CC=Cc1oc2c3c([nH]c2c(=O)c1O)OCO3 2356681052 CYHGDBJCXMTRFL-UHFFFAOYSA-N 235.195 1.589 0 1 BDAF C=CC=C(C)CC[C@@H]1C[C@H](O)CC(=O)O1 2356705089 UFMCBVUOEQAWAI-WDEREUQCSA-N 210.273 1.965 0 1 BDAF O=C1NCC[C@@]1(c1ccccc1)N1CCCCC1 71317404 AEYNYSGQGPCHKG-HNNXBMFYSA-N 244.338 1.888 0 1 BDAF CCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O 96908042 UBBZCPBZRDCZAF-GFCCVEGCSA-N 230.311 1.219 0 1 BDAF Cc1noc(C)c1CN1C[C@@H]2C[C@H](C)O[C@H]2C1 299843513 STALNTXLVYRUKX-QWRKXWFKSA-N 236.315 1.901 0 1 BDAF CN(C)C[C@@]1(C)Cc2ccccc2C1=O 299820811 DSQRVIQOBPWZFK-CYBMUJFWSA-N 203.285 1.993 0 1 BDAF COc1cncc(N)c1-c1nc2ccncc2[nH]1 587253596 DDRZSDANXUGHLR-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF Clc1cc2nc(CC3OCCO3)[nH]c2cn1 586907497 GTSSZIHRJADFNG-UHFFFAOYSA-N 239.662 1.527 0 1 BDAF CC(C)(CC(=O)O)Cc1nc2cc[nH]c(=N)c2[nH]1 587956401 ZORXLHKUXFZKLJ-UHFFFAOYSA-N 248.286 1.414 0 1 BDAF C[C@@H]1OC2(CCN(C)CC2)C[C@H]1N(C)C 13741204 XOSAAJZSXBXLJH-WDEREUQCSA-N 212.337 1.190 0 1 BDAF CC(=O)CSc1nnc(-c2cc(C)on2)o1 1337625 WGVFWZDSJUZCAO-UHFFFAOYSA-N 239.256 1.714 0 3 BDAF Cc1ccc(CS(=O)(=O)CCN(C)C)cc1 103250465 GXHJOUOCRZNDSD-UHFFFAOYSA-N 241.356 1.471 0 1 BDAF NC(=O)c1cc(Cc2ccccc2)ccn1 29222487 ZSCWOLVJGCGTLN-UHFFFAOYSA-N 212.252 1.771 0 1 BDAF Cc1ncn2c(NCc3ccco3)nncc12 29406769 VEOXYEQNEPMJGW-UHFFFAOYSA-N 229.243 1.638 0 1 BDAF CC(C)N(C[C@H]1COC(N)=N1)c1ccccc1 117971307 DGOKDOIFKOWQMO-NSHDSACASA-N 233.315 1.615 0 1 BDAF CO[C@]12C=CO[C@]1(OC)Cc1ncccc1C2 2356602553 DOMJKIVDRZSIJN-QWHCGFSZSA-N 233.267 1.452 0 1 BDAF C[C@@H]1CCC[C@@]2(CCC[C@@H](CO)O2)O1 2356668656 XJYMRZITOLWEFW-OUAUKWLOSA-N 200.278 1.833 0 1 BDAF O=C1c2ccccc2OC[C@@H]1n1cnnc1 40563740 LRBZDBPJAQHWKU-VIFPVBQESA-N 215.212 1.095 0 1 BDAF [O-][n+]1nn(-c2ccccc2)c(Cl)c1Cl 84672248 YMTKIDMERRLKLV-UHFFFAOYSA-N 230.054 1.813 0 1 BDAF O=[N+]([O-])O[C@H]1C[C@@H]2c3ccccc3[C@@H]1[C@@H]2O 140349564 VSCRBMJSUFZPPS-VPOLOUISSA-N 221.212 1.209 0 1 BDAF N=c1[nH]ccc2nc(C3CC4(COC4)C3)[nH]c12 586915664 PROHIWBMMJCZQW-UHFFFAOYSA-N 230.271 1.264 0 1 BDAF COC(=O)CC[C@H](N)c1nc2ccc(C)cc2[nH]1 587260148 RLBLEDPHUYFFHQ-VIFPVBQESA-N 247.298 1.824 0 1 BDAF Cc1nn(-c2ccccc2)c(=O)c2nocc12 1857744485 QYWGVGXFTAOUQF-UHFFFAOYSA-N 227.223 1.682 0 1 BDAF Clc1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1 117050457 DMDCNPUUEFFDRN-HDBBIHSSSA-N 224.691 1.864 0 1 BDAF CC/C=C(\O)CCCC(=O)NCC(=O)O 1561528168 GEWWIDJOSLRKMC-YWEYNIOJSA-N 215.249 1.209 0 1 BDAF CC(=O)O[C@@H]1C=C(C(C)(C)O)CC[C@]1(C)O 14588900 WOJLNWOQPICBMS-PWSUYJOCSA-N 228.288 1.160 0 1 BDAF O=C1N[C@H]2[C@@H](CCCC[C@H]2O)C12CCCCC2 17193833 JVAQZCQNBOWERX-UTUOFQBUSA-N 237.343 1.986 0 1 BDAF Cc1c(O)cc(O)c2c1[C@](C)([C@@H](C)O)OC2=O 2356323037 GFODWZRYVXDCGU-INWYIAFRSA-N 238.239 1.173 0 1 BDAF CCCc1nn(C)c(=O)n2c(CCC)nc(C)c12 29414901 LKSWWFWMDYTYOX-UHFFFAOYSA-N 248.330 1.641 0 1 BDAF CC[C@@H]1C(=O)OC[C@@H]1CC1=CN[CH]N1C 2356854799 SUXURQYIXMAHGW-WPRPVWTQSA-N 209.269 1.071 0 1 BDAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1CC(C)C 32222255 DQLQOHIBDUGYGF-SECBINFHSA-N 240.303 1.551 0 1 BDAF OC[C@H]1N(Cc2ccco2)C2CCC1(O)CC2 299852598 VCRRCCZUSHTRQM-YXMLORGKSA-N 237.299 1.130 0 1 BDAF CC[C@]1(C)C[C@@H]1c1nc2c(N)ncnc2[nH]1 586889195 LFTWNVBNVJFNRD-KSBSHMNSSA-N 217.276 1.839 0 1 BDAF COc1cc(C=O)nc(-c2ccccn2)c1 13382347 JIOYIFCWGKLPBG-UHFFFAOYSA-N 214.224 1.965 0 1 BDAF COC[C@]1(C)CN(c2ccccc2)NC1=O 13821645 CKTKXUFKTUEYPT-LBPRGKRZSA-N 220.272 1.191 0 1 BDAF CCCCC[C@@H](O)CC(=CC(=O)O)OC 2356395107 LUKBVAKONHBHSB-SECBINFHSA-N 216.277 1.933 0 1 BDAF CCN(C)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN 29127667 LRQFAGSCSIOKKB-OCCSQVGLSA-N 232.327 1.381 0 1 BDAF C[C@@H]1C(=O)O[C@@H]2C=CCC[C@H](O)CC[C@@H](O)[C@@H]12 2356588968 NRJBCHONNAYGLK-PREPNJAASA-N 240.299 1.016 0 1 BDAF CN(C)C[C@H]1CC(c2ccc(C(=O)O)cc2)=NO1 73167995 TWTCNNYIUGLZRP-LLVKDONJSA-N 248.282 1.439 0 1 BDAF Cn1c(=O)[nH]c2ncc(-c3cccc(O)c3)cc21 73351184 RUEDYGQKRYZXAT-UHFFFAOYSA-N 241.250 1.634 0 1 BDAF CC(C)[C@@H](NCC(=O)c1ccccc1)C(=O)O 144495254 SHFSZCVWTMTTOK-GFCCVEGCSA-N 235.283 1.568 0 1 BDAF O=C(O)[C@]12C[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@H]12 618001850 LGHDVXOFGRPNIV-KIQRIRECSA-N 202.253 1.465 0 1 BDAF C[S@@](=O)CCCCCCC[C@@H](N)C(=O)O 535384727 PUZLVBQOZIVDKI-RFAUZJTJSA-N 235.349 1.117 0 1 BDAF biogenic,in-vitro C[C@@]12C[C@H]1CCc1cc3c(O)nc(O)nc3nc12 587560954 DDLZNHLETOXICQ-FUXBKTLASA-N 243.266 1.660 0 1 BDAF Oc1ncnc2[nH]c(-c3occ4c3CCC4)nc12 586905672 YKNLJFZUVCYCPY-UHFFFAOYSA-N 242.238 1.807 0 1 BDAF N[C@@H](N=O)c1ccc(CN2CCOCC2)cc1 957739215 NEOWOZVTTNQMBT-LBPRGKRZSA-N 235.287 1.243 0 1 BDAF CCOc1cncc([C@@H]2CN3CCC2CC3)n1 13448190 CDCPGNZUXREYIH-LLVKDONJSA-N 233.315 1.685 0 1 BDAF CSC(=S)NS(=O)(=O)c1ccccc1 5362156 FEGLFSLWHIVPBO-UHFFFAOYSA-N 247.366 1.613 0 1 BDAF Cc1cc(=O)oc2c([C@@H](C)O)c(O)ccc12 1513375 KJXHNVIJKIVBFM-SSDOTTSWSA-N 220.224 1.860 0 1 BDAF Cc1nn(C)c2c(=O)[nH]c(-c3ccccc3)nc12 28098645 PNSRWLNDKMFDNB-UHFFFAOYSA-N 240.266 1.632 0 1 BDAF CCCCn1cnc2ncnn2c1=S 26751973 KSKVTOCNUMURFX-UHFFFAOYSA-N 209.278 1.455 0 1 BDAF NCCOc1cncc(/C=C\c2ccncc2)c1 37867118 ZMBDLCDLIZXFHY-UPHRSURJSA-N 241.294 1.985 0 1 BDAF CCOC(=O)c1ccc(-c2noc(CO)n2)cc1 40836117 DEAPJFRPWHOYPQ-UHFFFAOYSA-N 248.238 1.406 0 1 BDAF O=c1cc(O)cc(Cc2ccccc2)n1O 299831638 FFONDJMUEULHQI-UHFFFAOYSA-N 217.224 1.382 0 1 BDAF Fc1cnc2[nH]c(CC3OCCO3)nc2c1 586908047 LVDRLCHICKLJOS-UHFFFAOYSA-N 223.207 1.012 0 1 BDAF CC[C@H](O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586900491 KLYTUQSGICEJCV-NSHDSACASA-N 245.282 1.891 0 1 BDAF CNC(=O)Cc1cc2c3c(cccc3n1)CC2 587212926 MPTMRWOULIMBEJ-UHFFFAOYSA-N 226.279 1.622 0 1 BDAF CCOC(=O)c1c(S)ssc1=N 5834946 WENCWWWBORXFQA-UHFFFAOYSA-N 221.328 1.754 0 1 BDAF CC1=CC(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]12 13459973 UTIAKKYPXWEEIG-DGCLKSJQSA-N 248.234 1.273 0 1 BDAF biogenic,in-vitro CC(C)[C@]12CC[C@@H](C(=O)O)[C@@H](C1)C(=O)O2 100903225 IXNJPLJCFRKZMH-XLDPMVHQSA-N 212.245 1.439 0 1 BDAF CCOC(=O)NC1=N[C@H](c2ccccc2)CN1C 27657869 SENYXLSIFWUSBY-NSHDSACASA-N 247.298 1.775 0 1 BDAF Oc1nc2nonc2nc1-c1cccc(F)c1 26838315 ARIUEUFAWPJWQT-UHFFFAOYSA-N 232.174 1.525 0 1 BDAF CCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 28346967 IPSZXPJFPXMRRM-LBPRGKRZSA-N 236.315 1.015 0 1 BDAF Nc1ncnc2ncc(-c3ccccc3)nc12 26282597 FXKPEYTWAKGVLS-UHFFFAOYSA-N 223.239 1.669 0 1 BDAF COC(=O)[C@@H]1COC(c2ccc(F)cc2F)=N1 73417922 CIVCIHKWGQDMKU-VIFPVBQESA-N 241.193 1.283 0 1 BDAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@](N)(CCO)C2 85543329 PVNBXBWECOWCNG-DLOVCJGASA-N 213.321 1.434 0 1 BDAF biogenic,in-vitro CC(C)OCc1noc([C@@H]2CCCOC2)n1 95396904 ROKRXVSXLLMCHI-SECBINFHSA-N 226.276 1.889 0 1 BDAF CCOC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440866 IGNDUPHZWJOLQT-JQWIXIFHSA-N 248.278 1.848 0 1 BDAF CCS[C@@H](C)C[C@H](CN)CC(=O)O 1857638350 WPMSCPQVGTVLCN-YUMQZZPRSA-N 205.323 1.568 0 1 BDAF C[C@]1(C(N)N)c2c(F)cccc2C[C@H]2CCCN21 963094077 BHVQFKRAVOBGBL-QMTHXVAHSA-N 249.333 1.305 0 1 BDAF CN1CCC[C@H]1[C@@H]1COc2ncccc2O1 1772590928 ZRQYLGIDTXZHEU-ONGXEEELSA-N 220.272 1.316 0 1 BDAF COCCc1cn(-c2ccccc2)nc1O 13821637 HEPVQEGXQYECHC-UHFFFAOYSA-N 218.256 1.767 0 1 BDAF Cc1ccc2c(c1)C(N)=C1CCN(C)[C]1N2 2356308224 DFULJDSHPKWAHN-UHFFFAOYSA-N 214.292 1.915 0 1 BDAF Cc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2 27898406 GPJRYTCNPVGWPS-NSHDSACASA-N 218.256 1.137 0 1 BDAF CCc1nccnc1[C@H]1CN2CC[C@@H]1C2 26820758 JDQFUQVGFYGHNP-ZJUUUORDSA-N 203.289 1.458 0 1 BDAF COc1cc(O)c2c(=O)oc(CO)c(C)c2c1 2356544796 DGJRMHDLEKHWPB-UHFFFAOYSA-N 236.223 1.308 0 1 BDAF NCc1cn(O)nc1Cc1ccccc1 95595328 ZHLUKIOLCDGJMY-UHFFFAOYSA-N 203.245 1.170 0 1 BDAF CCN(CC)CCNC(=O)c1cc(F)ccn1 95596620 SMBSFQGSUTVNNH-UHFFFAOYSA-N 239.294 1.292 0 1 BDAF CC[C@H]1OCCC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586914404 VWSSFCUEJCSYDZ-VXNVDRBHSA-N 247.302 1.390 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc3c(cc2[nH]1)OCO3 587122185 BXIQTBXOFBAFSV-FWOIEVBISA-N 237.234 1.649 0 1 BDAF CSc1ccc2nc([C@H](N)C3COC3)[nH]c2c1 587255998 BRMMMJIPGRDVIY-LLVKDONJSA-N 249.339 1.931 0 1 BDAF Oc1cccc2nc(C[C@@H]3COCCO3)[nH]c12 586910994 UYGOTCNBJBUVEO-MRVPVSSYSA-N 234.255 1.226 0 1 BDAF COc1cnc2[nH]cc(CCNC(C)=O)c2c1 13781751 COGBYVKHQGKYBA-UHFFFAOYSA-N 233.271 1.250 0 1 BDAF O=c1ccc(Nc2nc3ccccc3[nH]2)n[nH]1 103211294 ILCDNUWJITYEPE-UHFFFAOYSA-N 227.227 1.390 0 1 BDAF O=C1N=C(O)/C(=C/c2c[nH]c3ncccc23)N1 64560465 NUTGDFQXTBGPLK-YWEYNIOJSA-N 228.211 1.584 0 1 BDAF C[C@H](/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)CCO 27546386 UDNHAGUNVMKQFU-MPKNTLMZSA-N 239.359 1.550 0 1 BDAF CC(C)CCOC(=O)NC(=O)c1csnn1 34567473 LWWDJBJGRHXWSZ-UHFFFAOYSA-N 243.288 1.451 0 1 BDAF Nc1ncnc2c([C@H]3C=C[C@@H](CO)O3)scc12 40894044 BDMFZQQKZAOZJV-POYBYMJQSA-N 249.295 1.262 0 1 BDAF COc1ccc2c(c1)oc1c(N)ncnc12 95595615 BXPKEYOXQGAPPD-UHFFFAOYSA-N 215.212 1.967 0 1 BDAF Oc1ncnc2c(CN3CCCCC3)nccc12 653739098 QSHPONUKUGDVKC-UHFFFAOYSA-N 244.298 1.716 0 1 BDAF CC(C)(C)OC(=O)N[C@H](C1CC1)[C@@H](N)N=O 957668224 ZCKDRUUBBGAXGA-SFYZADRCSA-N 229.280 1.341 0 1 BDAF O=C(O)CCCCCCCCC[C@@H](O)CO 13485477 WGBOGGRFCAYNGJ-LLVKDONJSA-N 232.320 1.935 0 1 BDAF CN1CC=C(c2ccccc2CO)CC1 28264672 QJKWRUMWDHFPCF-UHFFFAOYSA-N 203.285 1.898 0 1 BDAF CC(=O)NCCCCc1cccc2c1OCCO2 13781811 NKCWWGOPWRCYMG-UHFFFAOYSA-N 249.310 1.917 0 1 BDAF COc1ccc2c(c1OC)C[C@@H](N(C)C)C2 29224563 YVMMRWDYSURUQY-JTQLQIEISA-N 221.300 1.733 0 1 BDAF Cn1ccnc1[S@](=O)c1ccc(N)cc1 27888013 RTMUYZWLEHBIAO-HNNXBMFYSA-N 221.285 1.169 0 1 BDAF CSCCN1C(=O)Cc2ccccc2C1=O 29342053 WYNFELRDHFYEEN-UHFFFAOYSA-N 235.308 1.575 0 1 BDAF c1coc(-c2cncc(N3C[C@H]4CNC[C@H]43)c2)n1 28865922 XNYNJEUDAKHXJA-ZYHUDNBSSA-N 242.282 1.145 0 1 BDAF OC1COC(C=Cc2ccccc2)OC1 2356553645 AWGIRTJPUGDYCN-UHFFFAOYSA-N 206.241 1.434 0 1 BDAF CC(=O)C[C@H](C(C)=O)[C@@]1(C)C=C(C)C(=O)O1 139068111 YGXLJWQABROKAZ-ZYHUDNBSSA-N 224.256 1.433 0 1 BDAF COc1cc2c(cc1OC)C(=O)[C@@H](CN(C)C)C2 197170929 RBXKTPLEACZECY-SNVBAGLBSA-N 249.310 1.620 0 1 BDAF CC(C)=CC[C@@H](CC1=CC(=O)OC1)C(=O)O 238770381 XXPVXRYPOYQVHN-JTQLQIEISA-N 224.256 1.917 0 1 BDAF O=C1NCCC=C1CC(=O)c1ccccc1 238783727 QMWRTAYFWIVBAR-UHFFFAOYSA-N 215.252 1.706 0 1 BDAF O=C1CCn2c3c(c4ccc(O)cc42)CCN=C13 238768416 JOBKYPJSHJHLBB-UHFFFAOYSA-N 240.262 1.665 0 1 BDAF CN1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1 254120002 OGASDKWFEWGEDH-QWRGUYRKSA-N 202.257 1.351 0 1 BDAF CCN1CC(=O)c2sc(NC(C)C)nc2C1 299849432 OGHMXASNIKMWJW-UHFFFAOYSA-N 239.344 1.982 0 1 BDAF NCCOCc1nc2ccnc(Cl)c2[nH]1 587245540 VKFHWLBPAPJWTQ-UHFFFAOYSA-N 226.667 1.087 0 1 BDAF N=c1[nH]ccc2nc(-c3cccc(CO)c3)[nH]c12 586895198 UGRLHYOURMQBCH-UHFFFAOYSA-N 240.266 1.530 0 1 BDAF COC(=O)C[C@H](C)Cc1nc2cnncc2[nH]1 587784060 DNVIJYBVDLDQQG-SSDOTTSWSA-N 234.259 1.095 0 1 BDAF CN1CCc2cnn(C)c2[C@H]1CCn1cccn1 963953722 CTKULQLXHPAQMC-GFCCVEGCSA-N 245.330 1.236 0 1 BDAF COc1c(O)c2cccc(OC)c2n(C)c1=O 14684897 KILZYNRCCTZBRH-UHFFFAOYSA-N 235.239 1.261 0 1 BDAF O[C@H]1CC2=C(CC(N3CCCCC3)C2)C[C@@H]1O 169343098 KVHNMYBEHDHTDS-KBPBESRZSA-N 237.343 1.447 0 1 BDAF O=c1[nH]c2c(n3ccnc13)Cc1cc(F)ccc1-2 18310 YPWUKJZDQGKQAW-UHFFFAOYSA-N 241.225 1.733 0 1 BDAF CC(C)NC(=O)[C@H]1CCC(=O)N1C1CCCC1 220587 NWSZGDVTQFVMGH-LLVKDONJSA-N 238.331 1.445 0 1 BDAF COC(=O)c1c(F)c(F)c2[nH]nc(O)c2c1F 102843441 XNMAPXWJCYWYBV-UHFFFAOYSA-N 246.144 1.472 0 1 BDAF C[C@@H]1N=C(N)C(c2nc3ccccc3n2C)=C1O 101894338 GIARKVRCQSNJCF-ZETCQYMHSA-N 242.282 1.602 0 1 BDAF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C=O 20076635 QASAPXQTIPKIPB-GXTWGEPZSA-N 230.311 1.759 0 1 BDAF C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O)CC1(C)C 33832440 OJGKTHCXUFNMIQ-MMPACCRQSA-N 228.332 1.472 0 1 BDAF biogenic,in-vitro COc1ccc(CC2=NO[C@H](CN(C)C)C2)cc1 73195891 MSDLNHQOWYQLDF-AWEZNQCLSA-N 248.326 1.944 0 1 BDAF CCCN1C(=O)C(=O)c2cc(C(=O)OC)ccc21 40564532 FZYRAOYAYPHAMW-UHFFFAOYSA-N 247.250 1.413 0 1 BDAF Cc1ccc2c(c1)N=C1[C@H](O)CCN1C2 238788640 MQMDYSJKWNTODR-LLVKDONJSA-N 202.257 1.605 0 1 BDAF C[C@H]1C(=O)c2nc3nc(O)nc(O)c3cc2[C@@H]1C 587562384 YWCGBGOMDTXQEC-RFZPGFLSSA-N 245.238 1.372 0 1 BDAF CC[C@@H]1OCCC[C@H]1c1nc2cnnc(O)c2[nH]1 586914503 WCDCXTGZTUMCQK-APPZFPTMSA-N 248.286 1.731 0 1 BDAF COc1cccc(CC2=C(C(=O)O)CC[C@H]2O)c1 1857628552 YDSJXMRCRKIYOY-CYBMUJFWSA-N 248.278 1.774 0 1 BDAF COc1cc(O)c2c(c1C)O[C@@](C)(O)CC2=O 13480459 LRTSNKNWTQPYQN-GFCCVEGCSA-N 238.239 1.383 0 1 BDAF O=C1C=C[C@H](O)[C@H](/C=C/c2ccccc2)O1 14453741 WTKDFCHQROYLGC-BIVWETNQSA-N 216.236 1.542 0 1 BDAF COC(=O)c1c(OC)cc(OC)c(OC)c1C 14814519 JVDDGFUMQFNKGJ-UHFFFAOYSA-N 240.255 1.807 0 1 BDAF NS(=O)(=O)CCCc1noc2ccccc12 169335055 NCXBZWRKTLNSAH-UHFFFAOYSA-N 240.284 1.049 0 1 BDAF O=C1CCCNc2cc(C(=O)O)ccc2O1 2356331785 QWQBHSVBSAZDQN-UHFFFAOYSA-N 221.212 1.496 0 1 BDAF O=CN/C=C/c1cc(F)cc(F)c1F 8860569 ULCVPGSYXZTKBJ-OWOJBTEDSA-N 201.147 1.821 0 1 BDAF Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl 28865900 IWMPNPIMHCIYMC-RCOVLWMOSA-N 244.125 1.796 0 1 BDAF C[C@@H](O)Cn1cnc2c(N)nc3ccccc3c21 28521838 IGQBRFYUGGWUBH-MRVPVSSYSA-N 242.282 1.548 0 1 BDAF CN1C[C@@H](F)[C@H](OCc2nc3ccccc3[nH]2)C1 2356423483 BJJPEAADAWKBLO-BXKDBHETSA-N 249.289 1.732 0 1 BDAF CC=C[C@H](O)[C@@H](O)C[C@H]1OCc2ccccc21 2356636112 VVDFJJZWKCQBJC-MELADBBJSA-N 234.295 1.946 0 1 BDAF C[C@H](O)CC[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C 2356715207 FZJOFYUIHXFDLC-BLFANLJRSA-N 230.348 1.696 0 1 BDAF CC[C@H](C)CC[C@H](O)C1=C(C)[C@H](O)OC1=O 36378922 YSUAUMFXQIBDFL-OVYXKVPISA-N 228.288 1.365 0 1 BDAF CCCNc1cccn(CC(=O)OCC)c1=O 43020173 JCRLPBKQYFCJRG-UHFFFAOYSA-N 238.287 1.233 0 1 BDAF CN(CCO)CCC(=O)c1ccsc1 45303352 YPWUBNBBXWACSB-UHFFFAOYSA-N 213.302 1.245 0 1 BDAF CC(C)C[C@@H]1O[C@@H](C)Cc2[nH][nH]c(=O)c21 199212401 ASLODSDYJHTLBS-CBAPKCEASA-N 210.277 1.751 0 3 BDAF O=C1CSC[C@H](c2nc3ccccc3[nH]2)N1 587044274 YNMHHGCZMDRHJX-SECBINFHSA-N 233.296 1.467 0 1 BDAF Nc1ncc(Cl)nc1-c1nc2cccnc2[nH]1 587086427 JVPROKOZOLHABL-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF COC(=O)c1cccc2nc([C@H]3CC[C@@H]3N)[nH]c12 587246773 NKQWEZPBHFDROY-CBAPKCEASA-N 245.282 1.554 0 1 BDAF CC(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1 587248348 NWBHCKJABPVYPJ-ZDUSSCGKSA-N 245.282 1.340 0 1 BDAF N[C@H](N=O)c1ccccc1CN1CCC(O)CC1 957734711 BPERSMUBUOXZKL-CYBMUJFWSA-N 249.314 1.367 0 1 BDAF O=C(c1ccccc1)[C@H](O)[C@H](O)c1ccccc1 13485387 QOFVVEZPQRISRL-UKRRQHHQSA-N 242.274 1.964 0 1 BDAF endogenous,in-man CCCCCCn1cnc2c1NC=NC[C@H]2O 13807436 STMONNTYIUSYFY-SNVBAGLBSA-N 236.319 1.951 0 1 BDAF C[C@@H]1CC=CCN1NC(=O)c1ccccc1 26019440 NUEJBTLADPVHJY-LLVKDONJSA-N 216.284 1.982 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)[C@H]1C[C@H]21 1911580189 QIABDUVZJQZJDX-RQJHMYQMSA-N 234.016 1.124 0 1 BDAF Cc1c(C)c(C(=O)[C@@H](C)O)n2c1CCC2 95620531 ZCNNVEPQSPOCJM-SECBINFHSA-N 207.273 1.615 0 1 BDAF endogenous,in-man C[C@H](O)Cc1nc2cncc(Cl)c2[nH]1 586891310 OLJGYZDERRFEMV-YFKPBYRVSA-N 211.652 1.535 0 1 BDAF COC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441306 DMKYCBXEMYVPLC-GXSJLCMTSA-N 234.251 1.458 0 1 BDAF N[C@@]1(c2nc3cc(Cl)cnc3[nH]2)CCOC1 587247049 MGKCESMCMGDPKN-JTQLQIEISA-N 238.678 1.186 0 1 BDAF O=C(O)/C=C/C=C\c1nc2cc(O)ccc2[nH]1 587967893 KGOSHKIXJKSIFR-HSFFGMMNSA-N 230.223 1.923 0 1 BDAF C[C@H](OC(N)=O)[C@@H](O)c1ccccc1Cl 141718778 TZOWVYPYWJLZTK-IMTBSYHQSA-N 229.663 1.857 0 1 BDAF COc1cccc2c1CCc1nc(N)[nH]c(=O)c1-2 13832459 OVKSGLNKYZSABF-UHFFFAOYSA-N 243.266 1.126 0 1 BDAF O=C1c2[nH]ccc(=O)c2-c2nccc3ccnc1c23 27107821 GQWRNDLEPKWUDO-UHFFFAOYSA-N 249.229 1.530 0 1 BDAF O=C1CC=C[C@@H]2[C@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34 100043241 JTBUMABPZARRGX-JLNYLFASSA-N 242.322 1.895 0 1 BDAF biogenic,in-vitro COc1cc2c(cc1OC)[C@H](O)[C@H](N)CCC2 26650635 WOUFLLBYLIBMJV-MFKMUULPSA-N 237.299 1.401 0 1 BDAF CC(C)N[C@@H]1CCc2c(O)cc(O)cc2C1 29326392 GPINMQHIIAJTDZ-SNVBAGLBSA-N 221.300 1.953 0 1 BDAF COC(=O)C(C)=C[C@@H]1[C@H](C(=O)O)C1(C)C 2356517772 UIWNHGWOYRFCSF-HTQZYQBOSA-N 212.245 1.463 0 1 BDAF CC=C(C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@@H]1C 2356717498 TXJOTIFCEKOXSM-KXUCPTDWSA-N 212.289 1.901 0 1 BDAF COc1ccc2c(=O)c(C)c(CO)oc2c1 2356794770 LKMZMAQBSKZJCN-UHFFFAOYSA-N 220.224 1.602 0 1 BDAF CC(C)CC(NC(=O)[C@H]1CCCN1)=C(O)O 69487794 DSOOKWBKTYSFSV-MRVPVSSYSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro O=C1c2nccnc2C2=N[C@H]3CCCC[C@@H]3N12 49067169 OAPIJKOIFWSOJG-YUMQZZPRSA-N 228.255 1.004 0 1 BDAF C[C@H](c1nc2cnncc2[nH]1)n1cc(Cl)cn1 587082783 WJAPLTPVHNNYLW-ZCFIWIBFSA-N 248.677 1.812 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(C(C)=O)cc2[nH]1 587202269 DIDUROMADMRYGB-UHFFFAOYSA-N 243.266 1.872 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1(C)COC1)O2 587411889 LMUGLXZGFYEXNX-GFCCVEGCSA-N 247.294 1.948 0 1 BDAF NC(=O)Cc1ccccc1-c1ccncc1F 1241227558 JNBSYJKCEPOFHO-UHFFFAOYSA-N 230.242 1.916 0 1 BDAF COc1ccc(C[N@@]2C[C@@H]2Cn2cncn2)cc1 1857622697 OQGGQMGPBJBQMK-WBMJQRKESA-N 244.298 1.171 0 1 BDAF CCOC(CN1CCCC1=N)OCC 169330062 MOWRSPFXQPVSRN-UHFFFAOYSA-N 200.282 1.459 0 1 BDAF Cc1cnc2c(ccc(=O)n2CCN(C)C)c1 169335953 ZWFSEBVBISFUFK-UHFFFAOYSA-N 231.299 1.267 0 1 BDAF N=C(N)SCCc1cn2ccccc2n1 1633355 GNVIMKJNYYZCRX-UHFFFAOYSA-N 220.301 1.503 0 1 BDAF N=C(N)c1ccc(NC(=O)c2ccco2)cc1 1663223 ONHBOYUTNYMKLR-UHFFFAOYSA-N 229.239 1.816 0 1 BDAF COC(=O)C1=C(c2cccn2C)C[C@H]2CC[C@H]1O2 101501315 HDQQOCQTLVPRHR-BXKDBHETSA-N 247.294 1.903 0 1 BDAF CC(C)c1cccc2c1OC[C@H](C1=NCCN1)O2 27978725 LYIZROYRDUWAFR-GFCCVEGCSA-N 246.310 1.952 0 1 BDAF CC(C)(C)NC(=O)[C@]1(C)CCC(=O)N1C1CC1 72135742 AKOLGJXNYNAUHL-ZDUSSCGKSA-N 238.331 1.445 0 3 BDAF CCc1nc2cn(-c3ccccc3)nc2c(=O)[nH]1 45321478 VENUWBMCARDXRR-UHFFFAOYSA-N 240.266 1.671 0 1 BDAF CCCNC(=O)Oc1cccc(C2=NCCO2)c1 45299715 JLCYRBIRENXOKD-UHFFFAOYSA-N 248.282 1.962 0 1 BDAF in-vivo C[C@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O 96917018 OJGKTHCXUFNMIQ-RFISKLBLSA-N 228.332 1.472 0 1 BDAF OCCSC[C@H](O)C[C@@H](O)c1ccccc1 95784948 VVLWNCXGRAXDOB-VXGBXAGGSA-N 242.340 1.197 0 1 BDAF COc1cc(C)c(S(=O)(=O)O)c(C)c1C 98207739 JDWREWOCOCHHOO-UHFFFAOYSA-N 230.285 1.867 0 1 BDAF in-vitro CC[C@@H](C)Cc1cc(=O)n(C(=O)N(C)C)o1 299862850 KDCCJMVPJXURQD-MRVPVSSYSA-N 226.276 1.560 0 1 BDAF Cc1ccc2c(c1)C[C@H](CN(C)C)C2=O 299829629 UTROTQTTYKDHRQ-LLVKDONJSA-N 203.285 1.912 0 1 BDAF OCCc1nc2cc(Cl)cc(F)c2[nH]1 586894349 ADQLWEGQASFWAB-UHFFFAOYSA-N 214.627 1.890 0 1 BDAF c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1 13488553 XQORNBVCMJFJOC-UHFFFAOYSA-N 241.298 1.490 0 1 BDAF CC(=O)c1ccc([C@H]2C=C[C@@H](O)[C@@H](CO)O2)cc1 169300299 YRMQRRYBWAXLED-MGPQQGTHSA-N 248.278 1.239 0 1 BDAF [C-]#[N+]c1ccc(C(=O)N2C[C@@H]3CNC[C@H]3C2)o1 169711241 KBNLZMWQUFOZRC-IUCAKERBSA-N 231.255 1.122 0 1 BDAF CC(=O)O[C@H]1CN(C(C)(C)C)CCO1 2356347201 LBKHBUGVRFRXTR-VIFPVBQESA-N 201.266 1.006 0 1 BDAF CCn1nc(-c2ccc(Cl)cc2)n(C)c1=O 26666819 ADCONTZNUSIGEG-UHFFFAOYSA-N 237.690 1.922 0 1 BDAF COc1ccc(NC2=NCCN2)c(C)c1OC 29464922 FAFGGANFZMERDR-UHFFFAOYSA-N 235.287 1.383 0 1 BDAF COc1cc(C=C(C)C(=O)O)oc(=O)c1C 2356458889 VDGBGPADDGBBMF-UHFFFAOYSA-N 224.212 1.445 0 1 BDAF CCCC=C1OC(=O)C2=C1CC[C@H](O)[C@H]2OC 2356654216 XJEUNELMMQEXLN-JOYOIKCWSA-N 238.283 1.694 0 1 BDAF N#CN1CC[C@@H](NC(=O)Nc2ccccc2)C1 34613828 ORYZNHBPJFZGJG-LLVKDONJSA-N 230.271 1.363 0 1 BDAF CC1=C[C@@H](O)N(CCc2ccccc2)C1=O 35243653 YOATUJUTUJEUTR-GFCCVEGCSA-N 217.268 1.336 0 1 BDAF O=C(Oc1cncc(Cl)c1)c1cnccn1 40395111 LJKGDZQWOWFBBV-UHFFFAOYSA-N 235.630 1.744 0 1 BDAF O=[N+]([O-])O[C@@H]1C[C@@H]2c3ccccc3[C@H]1[C@@H]2O 42923736 VSCRBMJSUFZPPS-GWOFURMSSA-N 221.212 1.209 0 1 BDAF CC[C@]1(C)N=C(N)N=C(N)N1c1ccccc1 45227086 KRGKPEHYNIPZRV-GFCCVEGCSA-N 231.303 1.262 0 1 BDAF CCOC(=O)c1nc(N)nc2nn(C(C)C)cc12 299855635 BCFHRMXGMCOZQX-UHFFFAOYSA-N 249.274 1.166 0 1 BDAF N[C@@H](c1nc2ccc(Cl)nc2[nH]1)C1COC1 587256165 ZJMKQTHLMYZRQG-MRVPVSSYSA-N 238.678 1.258 0 1 BDAF CC(C)CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13116457 MQZLINDXEIXGOM-VLEAKVRGSA-N 237.299 1.282 0 1 BDAF C[C@H]1CC(=O)c2cc(C(=O)O)cc(O)c2O1 14688119 XMKVEFVXTCIXPK-YFKPBYRVSA-N 222.196 1.444 0 1 BDAF CC1(C)[C@H]2C[C@H]1CC[C@@H]2COS(N)(=O)=O 101349147 PJLYRKWWIUPULR-HLTSFMKQSA-N 233.333 1.279 0 1 BDAF O=C1N[C@@H]([C@@H](Cc2ccccc2)C(=O)O)CO1 27978780 QXILQADKQDGXGY-NXEZZACHSA-N 235.239 1.038 0 1 BDAF Clc1cncc([C@H]2CN3CC[C@@H]2C3)n1 26828425 GRACSQDYAOQXAC-SFYZADRCSA-N 209.680 1.549 0 1 BDAF COc1cc(C=CC[C@@H](C)O)oc(=O)c1C 2356790801 FZRONMQCTKLDIC-MRVPVSSYSA-N 224.256 1.741 0 1 BDAF Cn1cc(O)[nH]/c1=N\C(=O)Nc1ccccc1 28570568 GFTYQARKOHMLND-UHFFFAOYSA-N 232.243 1.192 0 1 BDAF C[C@H](N)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702268 ZFVXOFXSZSFFJV-PSASIEDQSA-N 228.232 1.089 0 1 BDAF Cc1nc2nc(C)c3c(n2n1)N(C(C)(C)C)CC3 28019062 SHWZZSFYTMDVRW-UHFFFAOYSA-N 245.330 1.902 0 1 BDAF C[C@@H](O)/C=C\C[C@H]1C(=O)CC[C@H]1CC(=O)O 34961848 KLPBEXRQJBKPDM-ZRVBAIHWSA-N 226.272 1.384 0 1 BDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)OCOC3 72170896 AUEJGCVVOQDKMX-LBPRGKRZSA-N 247.250 1.508 0 1 BDAF O=c1[nH]c(-c2cncc(F)c2)nc2cnccc12 653711486 MJMQIOUSTOPLQT-UHFFFAOYSA-N 242.213 1.519 0 1 BDAF Oc1nc(O)c2cc([C@H]3CCCOC3)cnc2n1 587563675 VMTHBPJDBIVYRW-ZETCQYMHSA-N 247.254 1.330 0 1 BDAF COCC(=O)Cc1nc2ccc(Cl)cc2[nH]1 587562707 CWKROHYOLCJYEZ-UHFFFAOYSA-N 238.674 1.974 0 1 BDAF Nc1cc2nc(COC(F)(F)F)[nH]c2cc1N 587122160 AGVQLGCZLCYEIK-UHFFFAOYSA-N 246.192 1.764 0 1 BDAF COCC(=O)Cc1nc2cc(F)cc(F)c2[nH]1 587562998 LCSLEJJMQCSIIN-UHFFFAOYSA-N 240.209 1.599 0 1 BDAF CN(C)C=C1C(=O)N(C)c2ccccc21 1857622596 LSVZVKLFFOLJEB-UHFFFAOYSA-N 202.257 1.566 0 1 BDAF CCCOC[C@H]1CN(c2ccccc2)NC1=O 13821586 FJRFWQWNXHRVJH-LLVKDONJSA-N 234.299 1.581 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CNC[C@@H](C3)[C@@H]12 169289764 NPBPYBADQAKDGE-LXGUWJNJSA-N 245.120 1.339 0 1 BDAF CN1C[C@H]2C(c3ccc(C(=O)O)cc3)=NO[C@H]2C1 169358485 AXCIGOIFMLKPAD-MNOVXSKESA-N 246.266 1.049 0 1 BDAF CC[n+]1cccc(-c2nc(C)ns2)c1 103193868 BGRTYIHKYCWAAF-UHFFFAOYSA-N 206.294 1.821 0 1 BDAF COC(=O)[C@H](CN)c1c[nH]c2ccc(F)cc12 27845821 KOAZJWVFXGGYKF-SECBINFHSA-N 236.246 1.522 0 1 BDAF CCOC(=O)[C@]12C[C@@H]1C(=O)c1ccccc1O2 100977677 UDMONXOOWZPMPS-RNCFNFMXSA-N 232.235 1.584 0 1 BDAF COCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26020521 MNLVEBNHODBKKS-CPJBWDMUSA-N 241.287 1.154 0 1 BDAF C[C@@]1(CCO)O[C@]2(C)CC[C@H]1[C@@H](O)C2 2356564473 QEVHRHVVLZRJJU-MMWGEVLESA-N 200.278 1.077 0 1 BDAF C=c1c2c(c(=C)c3ccccc13)O[C@@H](C(C)=O)C2 2356735053 RYCZNEPXCIFAOQ-OAHLLOKOSA-N 238.286 1.553 0 1 BDAF C[C@@H](N)[P@](=O)(O)[C@H](N)Cc1ccccc1 40587760 ZFVXOFXSZSFFJV-WPRPVWTQSA-N 228.232 1.089 0 1 BDAF Cc1cc(-c2nn(C)c(C)c2[N+](=O)NC#N)on1 377836339 OIZAOZQBJRANOI-UHFFFAOYSA-N 247.238 1.088 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587123899 KTGFWXJQCWUEBR-XRGYYRRGSA-N 236.250 1.020 0 1 BDAF Cc1cnc2[nH]c([C@H]3CC[C@@H]3N)nc2c1 587246413 INVKEQATOWLQLR-YUMQZZPRSA-N 202.261 1.471 0 1 BDAF COc1cccc2nc(C[C@@H](C)O)[nH]c12 586890447 JPPNLCCWDBXBHL-SSDOTTSWSA-N 206.245 1.495 0 1 BDAF CN1C(=O)C[C@@H]2CN[C@](C)(CF)c3cccc1c32 963033173 QBWLNYKVRZRLOX-YMTOWFKASA-N 248.301 1.925 0 1 BDAF CCn1cc(C(=O)OC)c2ccccc2c1=O 1857757828 HATSSJQYKMUUOX-UHFFFAOYSA-N 231.251 1.808 0 1 BDAF COc1ccc(C[C@H]2C[C@H]2CO)cc1OC 1772575027 KNGUIYRTJMUWSR-QWRGUYRKSA-N 222.284 1.875 0 1 BDAF CCC[C@@H](O)CC=C[C@H](O)CCCC(=O)OC 2356376397 SLUGLMGEKXEJJI-NEPJUHHUSA-N 244.331 1.798 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@H](C)[C@H](C)N12 100918594 OLDNXXDKTXYRCS-SVRRBLITSA-N 231.303 1.631 0 1 BDAF CC1(C)C=C(CCNC(=N)N)C(C)(C)N1[O] 102230705 OZUDQWPWHRUATD-UHFFFAOYSA-N 225.316 1.004 0 1 BDAF CN(C)C[C@@H]1C[C@@H]1c1cnc2ccccn12 28960045 PDMUJEVXLBKYFU-QWRGUYRKSA-N 215.300 1.999 0 1 BDAF CN(C)C1=NCCN1CCc1ccc(F)cc1 36386693 FQSUFYYLOVRDRS-UHFFFAOYSA-N 235.306 1.601 0 3 BDAF CNC[C@@H](O)C[C@H](CC(C)C)C(C)=O 96178213 DXAGOQFKSWOAON-QWRGUYRKSA-N 201.310 1.208 0 1 BDAF CN1CCN(c2cc(N)c3ccccc3n2)CC1 95554909 GRQDDYOXJKSBNX-UHFFFAOYSA-N 242.326 1.569 0 1 BDAF Cc1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2n1 587125081 QRLXJDIILALAHX-SVRRBLITSA-N 208.240 1.624 0 1 BDAF CC(C)(C)C(=O)N1N=CC[C@@H]1c1cc[nH]n1 1857547926 BCYUIRUARBPELP-SECBINFHSA-N 220.276 1.715 0 1 BDAF C[C@H](O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 14587704 OWFGLXIJMKELAW-AVOBQWBSSA-N 226.316 1.381 0 1 BDAF biogenic,in-vitro Cc1ncn(-c2nccc3[nH]c(=O)ccc23)c1C 27550422 YTSPRSHHNIYOOF-UHFFFAOYSA-N 240.266 1.726 0 1 BDAF CCCC[C@@H]1CC(=O)[C@H](CC(=O)O)O1 2356367660 HFTRLCCLKAAFKW-APPZFPTMSA-N 200.234 1.378 0 1 BDAF Cc1ccc(-n2cnc(OCC(=O)O)n2)c(C)c1 2524226 HFRIGNSJJVDZHK-UHFFFAOYSA-N 247.254 1.348 0 1 BDAF Cc1n[nH]c2c1[C@H](c1ccccc1)NC2=O 4148959 WSBSLPAWURQIOG-JTQLQIEISA-N 213.240 1.551 0 1 BDAF CCC=CC=C1CO[C@]2(CC[C@H](CO)O2)[C@H]1O 2356412654 XARYPOJIZIDWQJ-AGIUHOORSA-N 240.299 1.138 0 1 BDAF CCCC[C@H](O)C=C[C@H]1CC=CC(=O)O1 2356625122 AKDFAXNMDAJWDL-WDEREUQCSA-N 210.273 1.965 0 1 BDAF CC(C)=CC[C@H]1C[C@@H](CCO)COC1=O 2356842327 MNEILUOMSXRVCB-MNOVXSKESA-N 212.289 1.904 0 1 BDAF COc1cc2c(cc1OC)C1=CC=NC(=O)C1=N2 2356864529 VVXDHLSDDHKFSU-UHFFFAOYSA-N 242.234 1.784 0 1 BDAF CN1c2ccc(Cl)cc2C[C@@H]1C1=NCCN1 29337975 AMGRNYFVUYGWDC-LLVKDONJSA-N 235.718 1.703 0 1 BDAF Cn1cnc2c(=N)n(Cc3ccccc3)cnc21 38525224 UHYTVPSSWHICTD-UHFFFAOYSA-N 239.282 1.298 0 1 BDAF Cc1cc2n3n(c(C(=O)O)c-2c(=O)c1)CCCC3 195853999 FEJTUHSIRAJLOJ-UHFFFAOYSA-N 246.266 1.555 0 1 BDAF endogenous,in-man CC1(C)C[C@@H]2[C@@H]1C[C@H]1O[C@@H]2CC[C@@H](O)[C@@]1(C)O 238774829 ZVDMJEKDXPQFRO-SVALUAMDSA-N 240.343 1.712 0 1 BDAF COC1=C(C)O[C@@H]2OC(C)=CC([C@H](C)O)=C12 238784904 CZCLDUKCZJEPOA-MADCSZMMSA-N 224.256 1.832 0 1 BDAF COc1cc2c3c(c1)O[C@@H]([C@H](C)O)[C@@H](C2)C3=O 587451172 PGOJVBNVTZQHDP-BKQHNDPQSA-N 234.251 1.192 0 1 BDAF CC[C@H](O)c1nc2c(C(=O)OC)ccnc2[nH]1 586900780 MNVAVRKAPWYXTO-ZETCQYMHSA-N 235.243 1.188 0 1 BDAF N#CN1C[C@H]2CCN(c3ccccc3)[C@H]2C1 1857542931 ZYSDGTUUIZBONB-YPMHNXCESA-N 213.284 1.678 0 1 BDAF CC(C)c1ccc([C@H](O)P(=O)(O)O)cc1 13441046 ODWQKXQUSHUSFM-SNVBAGLBSA-N 230.200 1.979 0 1 BDAF CCCCCC(P(=O)(O)O)P(=O)(O)O 13539382 HOWTZHBAEIAYRZ-UHFFFAOYSA-N 246.136 1.248 0 1 BDAF CC(=O)Nc1ccc(C(=O)O)cc1/C=C/CO 3591764 SFASECAOFLKLNP-NSCUHMNNSA-N 235.239 1.349 0 1 BDAF C[C@@H](O)CCC1=C(CO)C[C@@H](O)CC1(C)C 205092960 LKWMZVHVTJJXJZ-MWLCHTKSSA-N 228.332 1.617 0 1 BDAF COc1ccc(C(=O)c2[nH]c(=O)n(C)c2C)cc1 29234648 FAMAFNCHKSPHBE-UHFFFAOYSA-N 246.266 1.261 0 1 BDAF CCC(=O)N[C@H]1CC[C@H](NC(=O)CC)CC1 101507549 JYEYHPOVODFXLX-AOOOYVTPSA-N 226.320 1.350 0 1 BDAF O=C(O)[C@@H]1C=C(c2ccc(F)cc2)NO1 78042339 NFJDDJBLDMXWHF-VIFPVBQESA-N 209.176 1.155 0 1 BDAF CC1(C)[C@H]2CCC3(OCCO3)[C@H]1[C@@H](O)C2 195496977 YUKPVMPMCSGMQT-GUBZILKMSA-N 212.289 1.547 0 1 BDAF C[C@@H]1CC[C@H]2[C@H](C1)OS(=O)(=O)NC2(C)C 263591743 YCZXKDODVBRXBV-VGMNWLOBSA-N 233.333 1.434 0 3 BDAF OCc1cccc(-c2nc3cncnc3[nH]2)c1 586895213 VFAUNSWUTPOXKD-UHFFFAOYSA-N 226.239 1.512 0 1 BDAF CC[C@@H](C)c1nc2c(O)nc(S)nc2[nH]1 587957026 YDMPUMYCQNFINJ-SCSAIBSYSA-N 224.289 1.861 0 1 BDAF CCNC(=O)CCc1nc2cccc(F)c2[nH]1 587229778 CWBVPCMIEJQYHG-UHFFFAOYSA-N 235.262 1.771 0 1 BDAF c1cc2c(ncn3nnc([C@H]4CCCNC4)c23)[nH]1 1772626681 SKZWRLQORDYXQT-QMMMGPOBSA-N 242.286 1.073 0 1 BDAF C[C@]12CC[C@@H](N)[C@@](CO)(Cc3ccc(O)cc31)C2 169364087 TYULFMDMDFGHME-KFWWJZLASA-N 247.338 1.696 0 1 BDAF COC1(OC)C[C@@H]2CN(C)C[C@@]21c1ccccc1 27716418 JRMSLSLIBPCNIP-ZIAGYGMSSA-N 247.338 1.879 0 1 BDAF CN1C(=O)[C@@H]2C=C3CCCCC3=C[C@H]2N(C)C1=O 1644528 ABSYMFITPFFORO-VXGBXAGGSA-N 246.310 1.935 0 1 BDAF CCCCSC(=O)NC(=O)c1csnn1 103213576 NTLMQMFVZSFMQU-UHFFFAOYSA-N 245.329 1.921 0 1 BDAF NC1=C[C@@H]2Nc3cc(N)ccc3C(=O)[C@@H]2C=C1 101275338 UFDGFWYRIMJUBV-KOLCDFICSA-N 227.267 1.274 0 1 BDAF Clc1cccc2cnn(NC3=NCCN3)c12 66260232 QANNWEVJDHKTEL-UHFFFAOYSA-N 235.678 1.192 0 1 BDAF CC[C@H](C)n1cnc2c(N(C)C)ncnc21 26950369 KSNWVCMZWOTVGD-QMMMGPOBSA-N 219.292 1.863 0 1 BDAF Cc1ccc(N2C(=O)CN3C(=O)CC[C@H]32)cc1 29058192 IABKCVSRMMSOMZ-LLVKDONJSA-N 230.267 1.290 0 1 BDAF in-vivo CN(Cc1ccoc1)c1cc(CCN)ncn1 39400572 ZKQFRNNQMQACSY-UHFFFAOYSA-N 232.287 1.207 0 1 BDAF C[C@@H](O)/C=C\[C@H]1[C@H](CO)C[C@H](O)CC1(C)C 238786852 WEVMBOVJPQRPQV-OWVLEMQVSA-N 228.332 1.329 0 1 BDAF C[C@H](O)Cc1nc2cc(C(F)(F)F)ncc2[nH]1 586893889 XKTWCCSGEDNIAD-YFKPBYRVSA-N 245.204 1.900 0 1 BDAF CCCc1cc2c(O)nc(O)nc2nc1CC 587562144 ZQWHBGCSBWHQII-UHFFFAOYSA-N 233.271 1.951 0 1 BDAF CC[C@H](O)c1nc2cc(N)c(N)cc2[nH]1 586901757 ZPVVPSLYVIQYCX-VIFPVBQESA-N 206.249 1.171 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(C)cc2[nH]1 587203457 OKHKCNXXAXJYPE-UHFFFAOYSA-N 215.256 1.978 0 1 BDAF CC[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587562042 NXOFMIGBQMQOPF-ZETCQYMHSA-N 245.282 1.951 0 1 BDAF Cc1nccc2[nH]c(C3(O)CCOCC3)nc12 586914310 ZHBGPGBGYJLYCH-UHFFFAOYSA-N 233.271 1.264 0 1 BDAF C[C@H](CN(C)C(=O)OC(C)(C)C)[C@H](N)N=O 957674607 URVYTEVEHLAGDY-HTQZYQBOSA-N 231.296 1.541 0 1 BDAF Cc1ccccc1NC(=O)N1CCC1=O 1857549628 FYOZKFXXIMMERB-UHFFFAOYSA-N 204.229 1.759 0 1 BDAF Nc1cc(-c2c[nH]c3ncccc23)cc(N)n1 137977792 CUYZMHANGROXFG-UHFFFAOYSA-N 225.255 1.789 0 1 BDAF C[C@]12CCCC(=O)[C@@]1(O)C[C@H](C(=O)O)CC2 5812710 GCIPYRBKVDJHNW-FXAINCCUSA-N 226.272 1.362 0 1 BDAF C[C@H](C[N@]1C[C@H]1O)c1ccc(C=O)cc1 2356364434 UDLHWGYEROWSIM-OASPWFOLSA-N 205.257 1.237 0 1 BDAF CCCN1CCO[C@@H](c2cccc(CO)c2)C1 28957362 MODGDEGZNGLHBN-CQSZACIVSA-N 235.327 1.962 0 1 BDAF O=S1(=O)NCNc2cc(Cl)sc21 103285512 UEDPGHMKOFGYLG-UHFFFAOYSA-N 224.694 1.063 0 1 BDAF COC(=O)C(=N)/C=C(\O)c1cccc(F)c1 28259774 OVUUERSEEWEENY-VMGPJTKCSA-N 223.203 1.917 0 1 BDAF Cc1c(O)cc2cc(CO)oc(=O)c2c1O 2356718993 MDKGQGKTEPRPMF-UHFFFAOYSA-N 222.196 1.005 0 1 BDAF CC(C)[C@@H]1CC[C@@H](C)[C@H](S(=O)(=O)O)C1=O 2356841799 MHYNUUYNYPVOFO-WEDXCCLWSA-N 234.317 1.514 0 1 BDAF CCOC(=O)c1cnn2c(S)cc(C)nc12 27705454 GYFASKZYDBHNRU-UHFFFAOYSA-N 237.284 1.503 0 1 BDAF Clc1cccc2c1cnn2CC1=NCCN1 73258849 GIDDUMFXCDVUGL-UHFFFAOYSA-N 234.690 1.691 0 1 BDAF CN1CC[C@H](c2c[nH]c3ccccc23)[C@H](O)C1 40488903 GVKCPEMZQPFRBK-BXUZGUMPSA-N 230.311 1.948 0 1 BDAF CC(C)=CCn1ncc(N2CCOCC2)cc1=O 95356927 XCRSPQLLYYYVOE-UHFFFAOYSA-N 249.314 1.046 0 1 BDAF CN(C)c1ccc(-c2nc3ncc[nH]c-3n2)nc1 587194344 DJFWZCIFSZITPF-UHFFFAOYSA-N 240.270 1.433 0 1 BDAF C=C(NC(C)=O)c1nc2cc3cn[nH]c3cc2[nH]1 587202696 GNDSFYVTWKSNHS-UHFFFAOYSA-N 241.254 1.546 0 1 BDAF Oc1ncnc2[nH]c(-c3cncc(F)c3)nc12 587177088 OGWCWMRRDKFGPZ-UHFFFAOYSA-N 231.190 1.260 0 1 BDAF C[C@H]1CC(=O)Nc2nc3c(c(N)c21)CCCC3 1857607977 PVWSIEJGYYMBPX-ZETCQYMHSA-N 231.299 1.988 0 1 BDAF C[C@@H]1CN(c2cccc(Cl)c2)NC(=O)N1O 13759127 VMARBRMWTHNTOV-SSDOTTSWSA-N 241.678 1.864 0 1 BDAF Cc1cc(C)c([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C 6002921 CXXDMKLMHJBPBQ-IHRRRGAJSA-N 236.311 1.795 0 1 BDAF C[C@H](CC[C@@H]1[C@@H](C)C(=O)CC[C@@]1(C)O)C(=O)O 2356431041 ZZOVPGILFRXRGC-VWMGYNLJSA-N 242.315 1.854 0 1 BDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)C[C@H]1N2C 2356474844 FSTVJNLNEVDORU-KXNHARMFSA-N 239.315 1.092 0 1 BDAF CC[C@@H](O)C=C1OC(=O)C2=C1CCC=C2 2356550563 XKAWDGBGOZLBRY-MRVPVSSYSA-N 206.241 1.845 0 1 BDAF c1cncc(O[C@@H]2COCCN(CC3CC3)C2)c1 2356693046 VTPGDWWWBYVHPQ-AWEZNQCLSA-N 248.326 1.571 0 1 BDAF C[C@@H]1C[C@@H](O)CC(C)(C)[C@@H]1CCC(=O)CO 2356745982 KOJRWPWXFNKOHI-YUSALJHKSA-N 228.332 1.761 0 1 BDAF CNc1nc2c(nc(NC)c3ncn(C)c32)s1 40379676 JQRXDQHWUPGSCK-UHFFFAOYSA-N 248.315 1.661 0 1 BDAF C=C(COC(=O)c1ccc(C#N)cc1)C(=O)OC 148759166 UXNPTWQTKNADQF-UHFFFAOYSA-N 245.234 1.444 0 1 BDAF OCc1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586911945 MRMPHIRTSJCTOE-SECBINFHSA-N 218.256 1.559 0 1 BDAF COCCC1(CN2CC[C@@H](C(N)=O)C2)CCC1 96003246 IXOBKUATLJKWKG-LLVKDONJSA-N 240.347 1.000 0 1 BDAF O=C(NC1CCCCC1)N1CCNC1=S 5840467 SIUOWCMHLJSHCK-UHFFFAOYSA-N 227.333 1.219 0 1 BDAF C[C@@H]1SC(c2cccs2)=N[C@H]1CO 1857647764 ZUJITGFVHDARMS-BQBZGAKWSA-N 213.327 1.991 0 1 BDAF CCc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1C 13798111 GNENZJCWXXDRKE-UHFFFAOYSA-N 245.282 1.678 0 1 BDAF O=[N+]([O-])/C=C1\NCCN1Cc1cccs1 103209921 ROCQHRLEURJXGG-VQHVLOKHSA-N 225.273 1.229 0 1 BDAF CCCCc1cc(N2CC[C@@H](NC)C2)nc(N)n1 114195967 AAINEFSCHYZRDZ-LLVKDONJSA-N 249.362 1.200 0 1 BDAF CC(=O)O[C@@H]1C(=O)c2c(O)coc2C[C@H]1C 2356781219 ASYWVBBBOMJYAC-GCXOYZPQSA-N 224.212 1.292 0 1 BDAF S=C1NCC[C@@]12C(=S)Nc1ccccc12 12509681 OIDCZOCVOJNTRE-NSHDSACASA-N 234.349 1.998 0 3 BDAF biogenic CCCCCCn1nnnc1CC(=O)OCC 84704689 SUCQGPCPMMZWGE-UHFFFAOYSA-N 240.307 1.359 0 1 BDAF COc1ccc(C(=O)N2C(=O)O[C@H](C)C2=O)cc1 84653791 XAMXLRWOUGYJOD-SSDOTTSWSA-N 249.222 1.203 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C)C1)O2 587392561 BTRARHRIGKVYEJ-CQSZACIVSA-N 246.310 1.617 0 1 BDAF CCCC/C(O)=C/CC(=O)NCC(=O)O 1561528188 KDLXKABUJHILER-YVMONPNESA-N 215.249 1.209 0 1 BDAF COC(=O)Cc1nc2cc(C)ccc2oc1=O 12550790 YDENHTJIVGXADM-UHFFFAOYSA-N 233.223 1.212 0 1 BDAF CN1CC[C@@]2(c3cccc(O)c3)CCC[C@H]1[C@@H]2O 169306273 CTLFZKBHJPSVMV-SOUVJXGZSA-N 247.338 1.879 0 1 BDAF O=Cc1c(-c2cncnc2)ccc(C(=O)O)c1O 169699598 MOOVOTIHKMKJQQ-UHFFFAOYSA-N 244.206 1.360 0 1 BDAF [C-]#[N+]c1ccoc1C(=O)N1C[C@@H]2CNC[C@@H]2C1 169711231 LXPOSQXURYECSW-DTORHVGOSA-N 231.255 1.122 0 1 BDAF CN1C(=O)[C@@H]2C=C3CCCCC3=C[C@@H]2N(C)C1=O 1644530 ABSYMFITPFFORO-NEPJUHHUSA-N 246.310 1.935 0 1 BDAF CC[C@@H](C)C(NC(=O)[C@@H](N)[C@H](C)CC)=C(O)O 100387077 OHXHHJOSJWGMNF-HLTSFMKQSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro Cc1cnc(-c2cccc(N)c2)n2nc(N)nc12 28244815 IEZGKJGOYBOYSH-UHFFFAOYSA-N 240.270 1.264 0 1 BDAF N[C@H](Cc1ccc(O)c(CCCF)c1)C(=O)O 28889241 XQRMOHOLOACXMD-SNVBAGLBSA-N 241.262 1.249 0 1 BDAF COc1ccc(C=COC(C)=O)c(O)c1 2356413252 UEIVFNMFSSQBRV-UHFFFAOYSA-N 208.213 1.935 0 1 BDAF CC(=O)OCCCc1cnc2ccnn2c1 39283402 PAAISYTYPANBKN-UHFFFAOYSA-N 219.244 1.225 0 1 BDAF CSc1ccc2nc(COCCN)[nH]c2c1 587246527 RSJVOHOHFNGSHT-UHFFFAOYSA-N 237.328 1.760 0 1 BDAF CNC(=O)c1cccc([C@@H]2CCCNC2)c1 72187403 QFHNWLKUEBPXOD-GFCCVEGCSA-N 218.300 1.513 0 1 BDAF COc1c(O)c(C=O)cc(O)c1C(C)=O 13306107 KBOVLSXMNUOKGD-UHFFFAOYSA-N 210.185 1.122 0 1 BDAF c1ccc(-c2nnnn2-c2cccnc2)cc1 242245 RWFZNROXAUBGKD-UHFFFAOYSA-N 223.239 1.724 0 1 BDAF CN(C)c1nc2ccc(F)cc2n2cnnc12 26296248 DVBUBNIHRHZTPI-UHFFFAOYSA-N 231.234 1.483 0 1 BDAF COC(=O)c1ccc(C)c(O)c1NC(C)=O 2356558950 RRVOWEWIOXYBDK-UHFFFAOYSA-N 223.228 1.446 0 1 BDAF CC=CC=CC[C@H](O)[C@H](O)C[C@@H](C)O 2356720043 OSTNSHOKSUHSMY-OUAUKWLOSA-N 200.278 1.002 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]1CC[C@H]3C1 587561513 IYKJJRSEXWSSEH-BQBZGAKWSA-N 243.266 1.876 0 1 BDAF Cc1cncc2nc([C@@H](N)[C@@H](C)F)[nH]c12 587123937 LLZTWUJAAHRQGT-SVRRBLITSA-N 208.240 1.624 0 1 BDAF CC[C@]1(COC)NCCc2nc3ccccn3c21 962986416 TYBDYVDZTOSFSL-CQSZACIVSA-N 245.326 1.732 0 1 BDAF O=C(O)C1=NN2C(=O)Nc3ccccc3[C@H]2C1 13472598 WVASWHNMKDOZPG-SECBINFHSA-N 231.211 1.420 0 1 BDAF O=C(CC1=NCCS1)c1nccs1 14947948 GGVYMBBIRKYGKJ-UHFFFAOYSA-N 212.299 1.861 0 1 BDAF C[C@H]1Cc2nc(N)[nH]c(=O)c2-c2ccccc21 13832430 HJJJDQRODGIFQB-ZETCQYMHSA-N 227.267 1.679 0 1 BDAF C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC=C1C(=O)O 2356335571 APKHNFGELYOESS-XFFJFQIUSA-N 224.256 1.605 0 1 BDAF Cc1ccc2c(c1)O[C@H](C1=NCCN1)CO2 27982062 FHHLGWKPEDKJFQ-NSHDSACASA-N 218.256 1.137 0 1 BDAF COC(=O)C(C)=C[C@@H]1[C@H](C(=O)OC)C1(C)C 2356653057 YYRMJZXCARUTDN-RKDXNWHRSA-N 226.272 1.551 0 1 BDAF CCCCC[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 49553039 KUZAUIKUALJEFP-MRVPVSSYSA-N 246.318 1.885 0 1 BDAF COC(=O)[C@H]1Cc2c([nH]c3ncc(C)cc23)CN1 96900544 VZIGYBUEXPTSKI-SNVBAGLBSA-N 245.282 1.059 0 1 BDAF CC[C@@H]1Cc2cc(O)c(CO)c(O)c2C(=O)O1 238775315 TVIPDEJMENTQKR-SSDOTTSWSA-N 238.239 1.082 0 1 BDAF COC(=O)[C@H]1C/C(=C/N(C)C)C(SC)=N1 377840999 XYWJCBNSRQRFDH-NFXKFNAJSA-N 228.317 1.139 0 1 BDAF O=C1C[C@H](Oc2ccc(C(F)(F)F)cc2)N1 299863355 LAQRKAIXWWCCDC-VIFPVBQESA-N 231.173 1.930 0 1 BDAF Cc1ccc2nc(C[C@H](C)N(C)C)[nH]c2n1 587190586 IMVMTKPSBHZMTG-VIFPVBQESA-N 218.304 1.759 0 1 BDAF CC(C)=Cc1ccc2c(O)nc(O)nc2n1 587561042 KICMLMXWECDBQK-UHFFFAOYSA-N 217.228 1.859 0 1 BDAF CC(C)(C)C(=O)OCN1CCC[C@@H]1[C@H](N)N=O 957689038 ROQBYKQGQJQTBQ-RKDXNWHRSA-N 243.307 1.049 0 1 BDAF C[C@@H](CN1NC12CCCC2)N1NC12CCCC2 19170980 XQPUVLDYPLYKEG-OSSATUEASA-N 236.363 1.556 0 1 BDAF Oc1ccccc1CC(=S)N1CCOCC1 1598666 IFGSHULSKVFYLE-UHFFFAOYSA-N 237.324 1.594 0 1 BDAF Cn1c(=O)c(-c2cccs2)nc2cncnc21 4239084 XVSQXSBYADUIGQ-UHFFFAOYSA-N 244.279 1.452 0 1 BDAF C[n+]1ccn(C[C@H](O)c2ccccc2)c1 27760858 AMMRLZCGYPQKCX-LBPRGKRZSA-N 203.265 1.046 0 1 BDAF C[C@@H](N)c1csc(Nc2ncccn2)n1 61902754 OJZQCVAUAKMUCF-ZCFIWIBFSA-N 221.289 1.696 0 3 BDAF Cc1cc(O)cc2c1C(=O)[C@H](O)[C@@H](C)O2 2356723392 HDDQEGDZAOVCOV-LHLIQPBNSA-N 208.213 1.025 0 1 BDAF CC(C)Cc1cnc([C@@H](O)C(C)C)c(=O)[nH]1 2356793771 HNNUZZMCWXFRQM-NSHDSACASA-N 224.304 1.658 0 1 BDAF C[Si](C)(C)/C=C/CN1C(=O)CCC1=O 195484744 APEUQBNZTRXREU-XBXARRHUSA-N 211.337 1.569 0 1 BDAF NCc1cccc(-c2nc3cnnc(O)c3[nH]2)c1 587246453 LAXYRTHTSHITOZ-UHFFFAOYSA-N 241.254 1.184 0 1 BDAF Cc1cnc2[nH]c([C@H](N)[C@H](C)F)nc2c1 587122317 CTIGCXCFKHDVMO-POYBYMJQSA-N 208.240 1.624 0 1 BDAF Cc1ccc(-n2nnc(C(N)=O)c2C)cc1F 4484273 CVXMUFNYFQXZSJ-UHFFFAOYSA-N 234.234 1.122 0 1 BDAF CN1CCO[C@@H](OC(=O)C2CCCC2)C1 2356353578 ABVCCVLABSNKQQ-JTQLQIEISA-N 213.277 1.008 0 1 BDAF 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CO[C@@H]1C(=O)c2c(oc3ccccc23)[C@H](O)[C@H]1O 95557918 AJGBUIPZHMUZEY-NQBHXWOUSA-N 248.234 1.038 0 1 BDAF C[C@H]1CCO[C@H](c2nc3cncnc3[nH]2)C1 586916542 AGSNEEMADJOMCG-CBAPKCEASA-N 218.260 1.841 0 1 BDAF CC(C)Cc1ccc2c(O)nc(O)nc2n1 587560784 FVNXHSFNBQAGCH-UHFFFAOYSA-N 219.244 1.635 0 1 BDAF Cc1cncc2nc([C@H](O)C(C)(C)CO)[nH]c12 586901536 RLTHUEWQTINMDV-JTQLQIEISA-N 235.287 1.318 0 1 BDAF CC(C)Oc1ncnc2[nH]cc(/C=C\C(N)=O)c12 1772619011 YQZZHUQLRWPXNZ-ARJAWSKDSA-N 246.270 1.244 0 1 BDAF CCCCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 13559049 WGBKFDDNOXHFGE-MNOVXSKESA-N 240.347 1.679 0 1 BDAF CC(=O)Nc1ccc(C(=O)O)cc1CN=O 169685032 NCUFTJIQHNFJCY-UHFFFAOYSA-N 222.200 1.610 0 1 BDAF OC[C@H]1CCCC(NCc2ccccc2)=N1 26579730 DGEZPPFAWZEIJP-GFCCVEGCSA-N 218.300 1.720 0 1 BDAF C=CC1=CCN([S@@](=O)C(C)(C)C)[C@H]1CCO 61943247 CARHWLXAOFGUNB-MEDUHNTESA-N 243.372 1.628 0 3 BDAF Cc1nn(C)c2c(=O)nc(-c3cccnc3)[nH]c12 28015371 NPKHJRPCNAHIGK-UHFFFAOYSA-N 241.254 1.027 0 1 BDAF O=C(O)[C@@H]1CC[C@H]2Oc3ccc(O)cc3C(=O)[C@@H]21 2356728751 UBUDHORULOYWEA-AVPPRXQKSA-N 248.234 1.447 0 1 BDAF CC(=O)CN1[CH]C=CC=C1Br 2356846536 XRZPNYPPZYLIIS-UHFFFAOYSA-N 215.070 1.845 0 1 BDAF C[S@](=O)CCCCCCCC[C@@H](N)C(=O)O 535384732 QRXRWDDFTQIZAV-HWPZZCPQSA-N 249.376 1.508 0 1 BDAF biogenic,in-vitro CN(C)C[C@@H]1CC(c2ccc(O)cc2)=NO1 73165989 ARVKYNGOQFLEPW-NSHDSACASA-N 220.272 1.447 0 1 BDAF O=CNc1ccccc1C(=O)c1nccs1 34586665 BNYPSOBOWCDICB-UHFFFAOYSA-N 232.264 1.942 0 1 BDAF in-vitro O=C(NC[C@H]1CC2CCN1CC2)c1ccccc1 84709324 QGXGAFJPLVNVNX-CQSZACIVSA-N 244.338 1.901 0 1 BDAF CC1(C)[C@@H]2CC[C@@]3(C2)CS(=O)(=O)N2O[C@@]213 195491036 FFWFDGNDTZYXOE-ZCZLBPHLSA-N 229.301 1.100 0 1 BDAF CCCCCC(=O)CCC(=O)[C@H](O)[C@H](C)O 199620876 DABGRVPOVJVANL-JOYOIKCWSA-N 230.304 1.227 0 1 BDAF Cc1ccc([C@@]2(CO)COC(C)(C)O2)c(O)c1 238780722 PLNWGQHTSFMIJY-CYBMUJFWSA-N 238.283 1.671 0 1 BDAF CN[C@H](c1cccnc1)c1nc2cnncc2[nH]1 587223570 CLUFPWMLZPFCTH-LLVKDONJSA-N 240.270 1.057 0 1 BDAF C[C@H](O)Cc1nc2cc3cn[nH]c3cc2[nH]1 586888716 COKOPLBAQXPQNJ-LURJTMIESA-N 216.244 1.363 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)C1)O2 587392560 BTRARHRIGKVYEJ-AWEZNQCLSA-N 246.310 1.617 0 1 BDAF C[C@@H]1CC(=O)Nc2nc3c(c(N)c21)CCCC3 1857607976 PVWSIEJGYYMBPX-SSDOTTSWSA-N 231.299 1.988 0 1 BDAF COc1ccc2c(O)cc(OC)c(O)c2c1O 14612257 ZRXPLYVMTOLAPG-UHFFFAOYSA-N 236.223 1.974 0 1 BDAF Cc1noc(C[C@H]2CN3CCC2CC3)n1 11887 QSYRKYFBYRTVFI-JTQLQIEISA-N 207.277 1.262 0 1 BDAF O=C1NC2(CCCC2)[C@H]2CCCC[C@@]12O 1619828 GMYKAIZHDQPSLL-SKDRFNHKSA-N 209.289 1.350 0 1 BDAF COc1cc2c(c(OC)c1OC)c(=O)ccn2C 27878948 FYBBNJOAAFRORH-UHFFFAOYSA-N 249.266 1.564 0 1 BDAF CC(=O)c1ccc2c(c1)C[C@H](C1=NCCN1)O2 27650330 DWFHIQLZQLOSQX-GFCCVEGCSA-N 230.267 1.194 0 1 BDAF NC(=O)[C@@](O)(Cc1ccccc1)C(F)(F)F 26494939 NNKUYOBVQAYTTP-VIFPVBQESA-N 233.189 1.008 0 1 BDAF CC(C)[C@@H]1CC[C@@H](C)[C@@H](S(=O)(=O)O)C1=O 2356841796 MHYNUUYNYPVOFO-KHQFGBGNSA-N 234.317 1.514 0 1 BDAF OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 68203255 FQIJPHXWIONJLF-JKOKRWQUSA-N 248.326 1.308 0 1 BDAF in-vitro NC(=O)c1cc(-c2cccs2)n2nccc2n1 63539264 DOHPSTCWWHHDGL-UHFFFAOYSA-N 244.279 1.557 0 1 BDAF CC1=CC(=O)N(CCc2ccccc2)[C@H]1O 35243613 TXKFEBXITUNXGC-ZDUSSCGKSA-N 217.268 1.336 0 1 BDAF CNC(=O)c1cnc2c(C)csc2c1 72322975 UGQHDUJTPBRJKF-UHFFFAOYSA-N 206.270 1.964 0 1 BDAF O=[N+]([O-])O[C@H]1C[C@H]2c3ccccc3[C@@H]1[C@@H]2O 140349455 VSCRBMJSUFZPPS-XWLWVQCSSA-N 221.212 1.209 0 1 BDAF CCC[C@H](O)[C@@H]1C=C[C@H](C[C@H](C)O)N(C)C1 238736042 HDTOUDNPLVKBDU-LOWDOPEQSA-N 227.348 1.405 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cncnc2[nH]1 587963627 PMJHJTNYHIYFTD-YUMQZZPRSA-N 230.271 1.511 0 1 BDAF O=c1c2cc(Cl)ccc2cnn1CCO 587653490 XIJAKFIKAKQQNP-UHFFFAOYSA-N 224.647 1.042 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cnc(Cl)[nH]c-2n1 586917934 YMCVOFCHIFVBIY-WVZVXSGGSA-N 210.624 1.418 0 1 BDAF COc1cc(=O)oc(C)c1CCC(C)=O 1857554339 SPHSLZLAACRRDR-UHFFFAOYSA-N 210.229 1.478 0 1 BDAF CC(C)NC(=S)NCCCCc1cnc[nH]1 13741801 BAFIAMAZLRISIH-UHFFFAOYSA-N 240.376 1.605 0 1 BDAF COc1cc2c(c(OC)c1)CC[C@@]1(CN=CN1)C2 13743747 OYDQFIJPPKFASK-AWEZNQCLSA-N 246.310 1.563 0 1 BDAF NC1=N[C@@H](CC2=Cc3ccccc3CC2)CN1 13862072 HYFSAPNPEDBFFY-ZDUSSCGKSA-N 227.311 1.693 0 1 BDAF CCn1[nH]c(C)c(C(=N)c2ccccc2)c1=O 169325991 KPNLZQWEHKUZFE-UHFFFAOYSA-N 229.283 1.921 0 1 BDAF CC[C@H](C)C(=O)O[C@@H]1C[C@H]2C[C@H](O)C[C@H]1N2C 2356331405 ISEGEIWRXCOCGD-RNWYCLNJSA-N 241.331 1.172 0 1 BDAF CCC[C@H](O)CC=C[C@H](O)CCCC(=O)O 2356392563 GQSGRFRXNNYHRR-QWRGUYRKSA-N 230.304 1.710 0 1 BDAF CN1C=NS(=O)(=O)c2sc(Cl)cc21 103285515 YGLBKLOQBMMNPR-UHFFFAOYSA-N 236.705 1.568 0 1 BDAF COc1ccc2[nH]c3c(c2c1)CCO[C@H]3C(=O)O 28948079 ZENNAQZPBNWPLL-GFCCVEGCSA-N 247.250 1.875 0 1 BDAF C[C@H]1[C@@H]2OC(=O)C3=CC[C@@H]4[C@H]([C@H]32)[C@H]1CC[C@]4(C)O 2356505456 FPWZOYNGIYQUAS-YTXXFPFWSA-N 248.322 1.901 0 1 BDAF C[C@@H](O)CCCC=CC[C@H](O)C=CC(=O)O 2356810886 BCHYPJVQABVEIK-MNOVXSKESA-N 228.288 1.486 0 1 BDAF C[C@@]1(O)CSC2=N[C@@H]3CCCC[C@@H]3N21 27719684 JGVFPRLRRIDQRZ-KHQFGBGNSA-N 212.318 1.425 0 1 BDAF NC1=CC=C[CH]N1CC(=O)c1ccccc1 2356844051 OTWWGTDYZBWMSC-UHFFFAOYSA-N 213.260 1.703 0 1 BDAF O=C1c2ccccc2OC[C@@H]1n1cncn1 34762793 UHRXCXCXTPYRBN-VIFPVBQESA-N 215.212 1.095 0 1 BDAF Cc1noc([C@H]2C[C@H]3CC[C@@H]2N(C)C3)n1 40698676 QKALTKQJJQNQFL-UTLUCORTSA-N 207.277 1.576 0 1 BDAF CCOc1ccc([C@@H]2CNC(=O)CS2)cc1 45358274 CBRYZPDPVZGCMA-NSHDSACASA-N 237.324 1.989 0 1 BDAF in-vivo c1cnc(-c2ccc3c(c2)OCO3)nc1 96929285 LDCUEMCTTGIDRX-UHFFFAOYSA-N 200.197 1.872 0 1 BDAF C/C=C1/C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1OC 238742200 JAYIAMKATBCOIA-MGNMTHHWSA-N 240.255 1.151 0 1 BDAF Oc1cnc(-c2cccc(F)c2)nc1O 299818883 AZLVHVBPHFCKLF-UHFFFAOYSA-N 206.176 1.694 0 1 BDAF Oc1nc(S)nc2[nH]c(C3=CCCC3)nc12 586884567 QZSJCIQRFLOKJH-UHFFFAOYSA-N 234.284 1.915 0 1 BDAF Cc1cc(=O)c(N)cc2c1C[C@H](C(C)(C)O)CC2 14586297 PAMJEXDQDKTEGM-LLVKDONJSA-N 247.338 1.813 0 1 BDAF Clc1ccc(N2[C@@H]3CC[C@@H]2CNC3)nn1 100958343 YOWRIWKBABNICR-HTQZYQBOSA-N 224.695 1.071 0 1 BDAF C[C@H]1CN=C(/C=C(\O)c2cccs2)C(=O)N1 103542537 CJMFXHFJNPPYOA-VYVBZAQUSA-N 236.296 1.606 0 1 BDAF Nc1nccn2c(Cc3ccc(F)cc3)nnc12 27198842 NTRDLIDVIRMFQK-UHFFFAOYSA-N 243.245 1.436 0 1 BDAF Cc1cccc2c1OC[C@H](C1=NCCN1)O2 27978743 RSXPODBEERADAT-SNVBAGLBSA-N 218.256 1.137 0 1 BDAF OC[C@H]1C=C[C@H](n2cnc3c(=S)[nH]cnc32)C1 49627197 KPOLRAAYAVQISJ-YUMQZZPRSA-N 248.311 1.598 0 1 BDAF C[Si](C)(C)/C=C/CN1C(=O)CC[C@@H]1O 195422904 ULGDTJRCGZRSRZ-SGDMMICCSA-N 213.353 1.361 0 1 BDAF O=C1SCCC(=O)N2[C@@H]1C[C@@H]1CCCC[C@H]12 261188319 YFJIONQWNQWANX-IVZWLZJFSA-N 239.340 1.810 0 1 BDAF C[C@H](O)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 586892594 SCWPZSHHLLSUAB-ZETCQYMHSA-N 245.282 1.371 0 1 BDAF C[C@@]1(c2cccs2)NC(=O)N(Cl)C1=O 5179679 VNXINQJJSMMVPK-QMMMGPOBSA-N 230.676 1.669 0 1 BDAF C[C@@H]1CCCCC[C@@H](O)[C@H](O)/C=C/C(=O)O1 13398556 PLHJPQNLCWFPFY-QMVIJHPZSA-N 228.288 1.160 0 1 BDAF CO/C=C(/C(=O)O)c1ccc2c(c1)OCO2 14589668 KWAMHBNRIUSCDP-VMPITWQZSA-N 222.196 1.487 0 1 BDAF Cc1c(O)cc(O)c2c1[C@@](C)(O)[C@@H](C)OC2=O 2356335301 XNVSHNAIBWZKBZ-INWYIAFRSA-N 238.239 1.173 0 1 BDAF CNc1ccnc2c1ncn2[C@H]1CC[C@@H](CO)O1 6481987 FVPRFUDAOUBLTD-WCBMZHEXSA-N 248.286 1.143 0 1 BDAF C/C=C1/C(=O)N2C(C(=O)O)=C3CCCC[C@H]3[C@@H]12 28105439 CIJAZLWHLDAZJS-XOLYRZIUSA-N 233.267 1.686 0 1 BDAF C[C@@]1(CO)CC(=O)c2cc(C(=O)O)ccc2O1 2356787750 BQORGGZWUSKAST-LBPRGKRZSA-N 236.223 1.101 0 1 BDAF Cc1cc2n3n(cc-2c(=O)c1)CCCC3 38861123 FAGBILYNJCYFKA-UHFFFAOYSA-N 202.257 1.857 0 1 BDAF C/C=C\C=C/C(=O)N1C[C@H](C)N(C)C[C@@H]1C 210417048 DVCNHRTYSUTLOS-VIICHELPSA-N 222.332 1.670 0 1 BDAF COC(=O)[C@@H]1C[C@H]2c3ccccc3[C@H]1N2N=O 195412890 CTUCTEIAXHJZGB-OUAUKWLOSA-N 232.239 1.959 0 1 BDAF Cc1cnc(N2CCOCC2)nc1NCC1CC1 82201657 PQLGGVMXBLNNIA-UHFFFAOYSA-N 248.330 1.444 0 1 BDAF COC(=O)/C=C1\[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 141340760 YXWQILFVBAISMA-NZVPWJLCSA-N 222.284 1.513 0 1 BDAF C1=C(c2cnccn2)C[C@H]2CNC[C@@H]1C2 95578487 ACHWGHFEAPJMKT-ZJUUUORDSA-N 201.273 1.489 0 1 BDAF N=C(N)N1C[C@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C1 261113683 ILQKWSSMXZKJSI-ROUNHJLISA-N 215.300 1.046 0 1 BDAF Oc1nc(O)c2ccc(CC3CCC3)nc2n1 587560344 AIVAKPBSCXGHLN-UHFFFAOYSA-N 231.255 1.779 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccnc(O)c2[nH]1 587962499 JTKBXAXGSWPOLZ-SFYZADRCSA-N 245.282 1.821 0 1 BDAF O=C1C=C2C=C[C@H](O)C[C@]2(c2ccccn2)O1 1857583932 FTHMDNSUNBIFQB-GWCFXTLKSA-N 229.235 1.081 0 1 BDAF O=c1c2ncncc2sn1-c1ccccc1 13738557 NRWIXNMTTSQJAL-UHFFFAOYSA-N 229.264 1.842 0 1 BDAF C1[C@@H]2[C@H]3C4C5[C@@H]6[C@@H]7C[C@H]7[C@H]5C35CNCC65[C@H]4[C@H]12 169349673 QOLZMXFTTULWPW-GLHLZKBHSA-N 225.335 1.600 0 1 BDAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](C(C)=O)C1=O 169693625 RBQBAGMCDPGSNM-HHPMHXJSSA-N 238.308 1.925 0 1 BDAF CC(=O)NCc1cn2c(C)csc2n1 4956569 HQIQSUBBQKFNSP-UHFFFAOYSA-N 209.274 1.340 0 3 BDAF COC(=O)[C@@H](CN(C)C)c1c[nH]c2ccccc12 27853755 LAYLZJCKBBPOFO-LBPRGKRZSA-N 246.310 1.986 0 1 BDAF O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1cccnc1 100075337 RSRVCWVHJIBRGD-GDNZZTSVSA-N 232.283 1.521 0 1 BDAF CN(C)[C@@H]1Cc2c[nH]c3ccc(C(N)=O)c(c23)C1 29466987 DBLOERDDLXQOHG-SECBINFHSA-N 243.310 1.296 0 1 BDAF CCc1nnc(O)n2c(C(C)(C)C)nc(C)c12 29462162 OPISVELVEZEXKZ-UHFFFAOYSA-N 234.303 1.998 0 1 BDAF CCCCCC[C@H]([C@@H](C)O)n1ncnn1 26180166 ZQGUUEXJCPWYAQ-NXEZZACHSA-N 212.297 1.565 0 1 BDAF COC1=C(C)O[C@@H]2OC(C)=CC([C@@H](C)O)=C12 2356593984 CZCLDUKCZJEPOA-KRTXAFLBSA-N 224.256 1.832 0 1 BDAF CC(C)N1C[C@@H](O)C[C@H]1c1nc(C2CC2)no1 2356863405 UQUWTBUQBMHHQT-UWVGGRQHSA-N 237.303 1.463 0 1 BDAF C1CC2CCC1N2CC12C3C4C5C3C1C5C42 84669079 TWUZJTIHFYRNSV-UHFFFAOYSA-N 213.324 1.981 0 1 BDAF C[C@]12CCCCC1=Nc1c(nc(N)[nH]c1=O)N2 98209590 XYPFLEQXXSUWGL-NSHDSACASA-N 233.275 1.183 0 1 BDAF in-vitro CN1CCN2c3cccc4[nH]cc(c34)C[C@H]2C1 261168641 SLMGXVGSOPZIFZ-NSHDSACASA-N 227.311 1.844 0 1 BDAF COCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1 299833565 QFMIFNPQAHGAST-SRVKXCTJSA-N 213.321 1.522 0 1 BDAF Oc1nc(O)c2ccc(C[C@H]3CCOC3)nc2n1 587562496 CIYWBZYZMKSCFZ-SSDOTTSWSA-N 247.254 1.015 0 1 BDAF Nc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1N 587247035 MAESDVFJDHUZRE-NKWVEPMBSA-N 231.303 1.322 0 1 BDAF O=[S@](Cc1nc2cccnc2[nH]1)CC1CC1 586958343 DMRNVUGMSFYTJC-INIZCTEOSA-N 235.312 1.617 0 1 BDAF COc1cc2nc([C@@](C)(O)C(C)C)[nH]c2cn1 586889301 MEXGSPQWKFTEEW-LBPRGKRZSA-N 235.287 1.830 0 1 BDAF CCCCC[C@@H]1O[C@@H]2CC[C@H]1NC(N)=N2 59130037 RVYXBEHIFHTIKB-KXUCPTDWSA-N 211.309 1.358 0 1 BDAF COc1ccc(F)cc1[C@@]1(F)C[C@@H]1CN 1857577134 DVECNBJKBXUHOP-RDDDGLTNSA-N 213.227 1.978 0 1 BDAF C[C@@H](CCCC[C@@H]1NC(=O)N[C@@H]1C)C(=O)O 14591095 DSLSWBIYQALLJM-YIZRAAEISA-N 228.292 1.337 0 1 BDAF CN(C)[C@H](c1ccncc1)C1COCOC1 169322991 RUMCBQOXHHFQML-GFCCVEGCSA-N 222.288 1.305 0 1 BDAF CCc1cc(C)n(-c2nccc(C)n2)n1 103197909 ROADQOQDRNIJEV-UHFFFAOYSA-N 202.261 1.842 0 1 BDAF COCC/N=c1/c(-c2ccc(C)cc2)c(O)c1=O 103535429 WHWHCGWEDDZYFU-QINSGFPZSA-N 245.278 1.151 0 1 BDAF Cc1nc(C)c([C@@H]2CN3CC[C@@H]2C3)nc1C 26830095 XMIUIQVXHRVICM-VXGBXAGGSA-N 217.316 1.821 0 1 BDAF CCCCCC[C@H](c1c[nH]cn1)[C@H](N)C(=O)O 39210074 SUXWRUZSKRYAKP-KOLCDFICSA-N 239.319 1.876 0 1 BDAF CC(C)(O)CCc1c(O)cc(CO)cc1O 473082421 HOIMBRGRYXNTSE-UHFFFAOYSA-N 226.272 1.294 0 1 BDAF C[C@H](F)[C@H](N)c1nc2nc(Cl)c[nH]c-2n1 587122153 BQEBXAXEYALZSI-UCORVYFPSA-N 229.646 1.316 0 1 BDAF CC(C)(Cl)c1nc2cnnc(O)c2[nH]1 587007191 BLXSFUJMNKTLAE-UHFFFAOYSA-N 212.640 1.532 0 1 BDAF COc1cncc2nc(CCOCC3CC3)[nH]c12 587783596 VVFIVSSFJLHYAF-UHFFFAOYSA-N 247.298 1.936 0 1 BDAF Nc1cc2nc(CC3CC(N)C3)[nH]c2cc1N 587255428 OIYYRBBUYSASLK-UHFFFAOYSA-N 231.303 1.007 0 1 BDAF NC1=N[C@@H](COc2cccc(Cl)c2)CO1 169698884 CKZPYDQAKLAGKM-QMMMGPOBSA-N 226.663 1.432 0 1 BDAF CCOC(=O)C1=C(C)/C(=C(\C)NO)N=C1C 104030226 UOZSHRQTEMNYTJ-NTMALXAHSA-N 224.260 1.551 0 3 BDAF C[S@@](=O)(Cc1ccc(Cl)nc1)=NC#N 103223160 OKMHCWLJUURWRO-CQSZACIVSA-N 229.692 1.814 0 1 BDAF C1[C@H]2[C@H]1[C@H]1C3C4[C@H]5[C@H]6C[C@@H]6[C@H]4C14CNCC54[C@H]32 101414978 QOLZMXFTTULWPW-JEFAUZIQSA-N 225.335 1.600 0 1 BDAF Nc1nc(Oc2cccs2)c2nc[nH]c2n1 27329439 UWAZXKHIDSIRNU-UHFFFAOYSA-N 233.256 1.789 0 1 BDAF CC(C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@H]1O 2356484166 KOKBMHVIQKIKLY-AGIUHOORSA-N 225.332 1.159 0 1 BDAF O=C(O)c1nc(-c2cccs2)nc2nc[nH]c12 28375706 YBLJYBAPWGYUJP-UHFFFAOYSA-N 246.251 1.780 0 1 BDAF Clc1ccc(OC[C@H]2NC[C@@H]3C[C@H]23)cn1 1911585022 XBSNMYAFJJSQQL-UJNFCWOMSA-N 224.691 1.722 0 1 BDAF Cc1c(NCc2ccccc2)cnn(C)c1=O 1911585809 SSKPMEGZXPKPER-UHFFFAOYSA-N 229.283 1.701 0 1 BDAF Cc1nnc2n1N=C1c3ccccc3C[C@H]1S2 72118370 MIGRUYYVSXOSAP-SNVBAGLBSA-N 242.307 1.869 0 1 BDAF N=c1ncnc2[nH][nH]c(-c3cc(C4CC4)on3)c1-2 653778457 RXSPIELJIFZXML-UHFFFAOYSA-N 242.242 1.249 0 1 BDAF CC[C@@]1(C(N)=O)CC(=O)c2cc(C)cc(N)c2O1 587391594 VKXLQTDVAQEMDX-ZDUSSCGKSA-N 248.282 1.177 0 1 BDAF Cc1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1C 586892658 UXUJQVGLUGOOQP-VIFPVBQESA-N 248.282 1.558 0 1 BDAF Cc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2n1 587043697 UMBGDZZAVPBDDB-QMMMGPOBSA-N 248.311 1.170 0 1 BDAF C[C@@H](O)Cc1nc2cncc(Cl)c2[nH]1 586891309 OLJGYZDERRFEMV-RXMQYKEDSA-N 211.652 1.535 0 1 BDAF N=C(N)c1ccc([C@H]2CCCB(O)O2)cc1 1857541860 CKXUFCCABFLFFT-SNVBAGLBSA-N 218.065 1.303 0 1 BDAF Cc1nc(N2CCC2)nc(OC2CCC2)c1O 1772603737 MZNJBZANDDNNOC-UHFFFAOYSA-N 235.287 1.632 0 1 BDAF Cc1ncc([C@H]2CN3CCC2CC3)nc1C 13448175 HZLFTADBJNHGTM-LBPRGKRZSA-N 217.316 1.903 0 1 BDAF [O-][N+]1=C2CCCN2[C@H](O)c2ccccc21 13480253 LNHYOBLZAGKVCY-LLVKDONJSA-N 204.229 1.327 0 1 BDAF COCCn1c(=O)nc(O)c2c(C)csc21 1857556263 XLRYZWBFPJPVQS-UHFFFAOYSA-N 240.284 1.118 0 1 BDAF COc1ccccc1C(=O)C1C(=O)CCCC1=O 100855614 ADJLOHOSFKJYEC-UHFFFAOYSA-N 246.262 1.816 0 1 BDAF in-vivo CCCC[C@H](O)C=C[C@@H](O)CC=CC(=O)O 2356451095 SRRJJGCCMGAZQX-QWRGUYRKSA-N 228.288 1.486 0 1 BDAF Cc1c([C@@H](C)[C@@H](C)O)oc(=O)c(C)c1O 2356843604 NNNBCYAVKDGOLY-YLWLKBPMSA-N 212.245 1.447 0 1 BDAF CC1(C)C(=O)N(CCCCO)C(C)(C)N1Cl 71341274 GGHNWPLYHCXJBF-UHFFFAOYSA-N 248.754 1.572 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)cc(F)c2[nH]1 587236209 UODVGEBAYCNXSG-SFYZADRCSA-N 247.273 1.860 0 1 BDAF Cc1cnc2[nH]c([C@H]3CSCC(=O)N3)nc2c1 587043043 OZOFSHSGLQIHDV-MRVPVSSYSA-N 248.311 1.170 0 1 BDAF CSCC(C)(C)c1nc2cncnc2[nH]1 586968428 DKJQQGYPUXANDX-UHFFFAOYSA-N 222.317 1.994 0 1 BDAF Oc1nc(O)c2cc(C[C@@H]3CCOC3)cnc2n1 587563372 RVXSLNYLOCZRPY-ZETCQYMHSA-N 247.254 1.015 0 1 BDAF C=C1Nc2cc(C(=O)O)ccc2N(C)C1=O 957698436 FHFDGFRTYGEOCK-UHFFFAOYSA-N 218.212 1.287 0 1 BDAF COc1ccc(-n2cc(COC(C)=O)nn2)cc1 81327229 FAHAXEQOHDQONH-UHFFFAOYSA-N 247.254 1.339 0 1 BDAF O=C1NC(=O)[C@H](Cc2ccc3ccccc3c2)N1 5777875 CHRJCAZBQNADBP-LBPRGKRZSA-N 240.262 1.590 0 1 BDAF in-vitro O=C1NC2(CCCCC2)[C@@H]2CCCC[C@H](O)[C@@H]12 17193842 ISTPIBPQBJFNCF-WOPDTQHZSA-N 237.343 1.986 0 1 BDAF O=C(O)[C@@H]1C[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)C3)[C@@H]2C1 169361610 RKLMSTQEVORNHJ-AZVNGCGHSA-N 224.256 1.454 0 1 BDAF COC(=O)N[C@H]1C[C@H]2C=C[C@@H]1[C@@H]1C=C[C@@H]12 169366588 IUVLTZHVTWTPNI-ILAIQSSSSA-N 205.257 1.719 0 1 BDAF CCOC(=O)c1cc[n+](C)c(Cl)c1 29407555 YBDZFZKXJHEUHJ-UHFFFAOYSA-N 200.645 1.341 0 1 BDAF NS(O)(O)Cc1noc2ccccc12 102408710 HPMLCPYONAUWCE-UHFFFAOYSA-N 214.246 1.952 0 1 BDAF O=C1CC(c2ccc(-n3ccnc3)cc2)=NN1 100698265 YOJGVGKLQINJCB-UHFFFAOYSA-N 226.239 1.096 0 1 BDAF CCOC1=NO[C@@]2(C1)C[C@@H]1CC[C@H](C2)N1 101551386 XUXACUHQQPQZLC-DOFRTFSJSA-N 210.277 1.410 0 1 BDAF Nc1ncnc2c1N=C(c1ccccc1)CCN2 29049756 WNTAZUFBXXQBAO-UHFFFAOYSA-N 239.282 1.995 0 1 BDAF CC[C@H](C(N)=O)N1C[C@H](C=C(C)C)CC1=O 114096243 XLLLPDNWHVCILR-NXEZZACHSA-N 224.304 1.065 0 1 BDAF CC[C@@H](C)C=CC=CC[C@@]1(O)C=CC(=O)N1 2356643828 HVVADVLOAKGEQK-DGCLKSJQSA-N 221.300 1.910 0 1 BDAF O=C1c2cc(O)ccc2O[C@H]2CC[C@@H](C(=O)O)[C@H]12 2356728752 UBUDHORULOYWEA-GGVZMXCHSA-N 248.234 1.447 0 1 BDAF CCOC(=O)NO[C@H](C(=O)O)c1ccccc1 45201392 PHLKGZUDRAYDPL-VIFPVBQESA-N 239.227 1.490 0 1 BDAF O=C(O)[C@@H]1CCCCN1C(=O)CCCS 143270767 FPEXLDICCNNWNH-QMMMGPOBSA-N 231.317 1.162 0 1 BDAF Cc1c(CO)c2ccccc2n1CCCC(N)=O 148799713 KSHVZSGXOCOYCQ-UHFFFAOYSA-N 246.310 1.708 0 1 BDAF CCOC(=O)Cc1nc2cccc(O)c2[nH]1 587777803 YPAJSKDDLCIIRQ-UHFFFAOYSA-N 220.228 1.374 0 1 BDAF CN(C)c1ncccc1-c1nc2ncncc2[nH]1 587195928 OVEXNNXNVFLCEQ-UHFFFAOYSA-N 240.270 1.481 0 1 BDAF O=C(O)[C@H]1C=C(c2cc(F)ccc2F)NO1 957636641 YKRPMSOAUPPPPE-SECBINFHSA-N 227.166 1.294 0 1 BDAF CN1CCc2cnn(C)c2[C@@H]1c1cccc(O)n1 963954400 JHWDZPONLZGKLU-ZDUSSCGKSA-N 244.298 1.098 0 1 BDAF CSc1c(F)cccc1NCC1=NCCN1 13473762 QJUBRJKAGWBYDR-UHFFFAOYSA-N 239.319 1.961 0 1 BDAF O=c1[nH]cnc2c(Cc3ccccc3)c[nH]c12 6234 XTZNEYRTGZTVGE-UHFFFAOYSA-N 225.251 1.842 0 1 BDAF NC(=O)c1ccc(NCc2ccc(F)cc2)cn1 29215282 ITZRBTLKVZQYSZ-UHFFFAOYSA-N 245.257 1.932 0 1 BDAF COC(=O)C1=C(C)O[C@H](C)[C@@H]2COC(=O)C[C@@H]12 2356415938 BUZCIAFJGKSFNX-VDAHYXPESA-N 240.255 1.031 0 1 BDAF CC(=O)Nc1nnc(-c2ccccn2)o1 4107429 KQQFUJDAYZYESU-UHFFFAOYSA-N 204.189 1.090 0 3 BDAF C[C@@]12CC[C@H](N)[C@@](CO)(Cc3ccc(O)cc31)C2 29569167 TYULFMDMDFGHME-KKUMJFAQSA-N 247.338 1.696 0 1 BDAF CCOC(=O)c1nnn(Nc2ccccc2)c1C 43025588 HVSSZYZNOCROMO-UHFFFAOYSA-N 246.270 1.638 0 1 BDAF O=S(=O)(O)CCCCN(Cl)Cl 40914649 URQSZVFAQHQJPY-UHFFFAOYSA-N 222.093 1.264 0 1 BDAF C[C@H](O)CNc1cc(-c2ccncc2)ncn1 299849436 QKKFZQCFAZUQSI-VIFPVBQESA-N 230.271 1.331 0 1 BDAF O=C1C[C@@H](Sc2ccc(F)c(F)c2)N1 299872104 ZZEHVEGKUUFAAQ-SECBINFHSA-N 215.224 1.903 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cc(N)c(N)cc2[nH]1 587122347 DHASENRAXKDRTG-IGJIYHIXSA-N 223.255 1.085 0 1 BDAF Cc1ccnc2[nH]c(/C=C\S(C)(=O)=O)nc12 586925689 IBGOAXPGJHSTON-XQRVVYSFSA-N 237.284 1.282 0 1 BDAF CC1=Cc2nc3nc(O)nc(O)c3cc2C1 587562359 YBNBSVSRMUFAAF-UHFFFAOYSA-N 215.212 1.395 0 1 BDAF COc1ccc2c(c1)CCN2CCCO 58943921 UBIPXQXRTPHFCV-UHFFFAOYSA-N 207.273 1.440 0 1 BDAF CCOC(=O)CN(C)[C@@H](C)C(=O)c1ccccc1 13584709 UEYNCQLWCJPSFX-NSHDSACASA-N 249.310 1.753 0 1 BDAF O=S1(=O)CCCn2nc3ccccc3c21 209982579 CUNDGONCEGOAOC-UHFFFAOYSA-N 222.269 1.214 0 3 BDAF COc1ccccc1C(=O)NN1CC=CCC1 27844594 DBBONDZNYMHREO-UHFFFAOYSA-N 232.283 1.602 0 1 BDAF CCCC=CC=C[C@H]1C[C@H](O)[C@@H](O)[C@H](O)C1 2356742491 ZKLGONMUSTXSKO-KVVVAFMNSA-N 226.316 1.392 0 1 BDAF CCCCC=CN(O)N[C@H](C)C(C)=O 2356855911 RUOBNCPLVLSEOW-SECBINFHSA-N 200.282 1.864 0 1 BDAF Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1 35080306 OSOHWFWLNDUPPP-PSASIEDQSA-N 223.707 1.533 0 1 BDAF COc1cc2c(c(OC)c1)[C@@H]1CCC(=O)N1CC2 139143792 KHTWOVBNKKCXDV-NSHDSACASA-N 247.294 1.923 0 1 BDAF Cc1ccc(CN2C(N)=NC(N)=NC2(C)C)cc1 45316004 OIJPZQNJEWSZRA-UHFFFAOYSA-N 245.330 1.176 0 1 BDAF CC(C)C(=O)Cc1ccc2c(O)nc(O)nc2n1 587560502 CQEWOJVGTSUOQE-UHFFFAOYSA-N 247.254 1.204 0 1 BDAF Nc1cccc(O)c1-c1nc2cncnc2[nH]1 587249762 JCFCQPYJRFOTPR-UHFFFAOYSA-N 227.227 1.308 0 1 BDAF COc1cnc2cccc(CCNC(C)=O)c2c1 1772636929 LINLXCCCXBGFFA-UHFFFAOYSA-N 244.294 1.922 0 1 BDAF O=P(O)(O)C(F)(F)c1ccccc1 13490361 LEHCDHHLEVYQNS-UHFFFAOYSA-N 208.100 1.914 0 1 BDAF CN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21 13740513 OEHRTTDNZXEQFL-ZYHUDNBSSA-N 230.311 1.519 0 1 BDAF OC1COC(/C=C/c2ccccc2)OC1 14651781 AWGIRTJPUGDYCN-VOTSOKGWSA-N 206.241 1.434 0 1 BDAF endogenous,in-man C[C@H](O)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356476910 MGKALPYWYBAWNU-XRRVDJEJSA-N 226.316 1.632 0 1 BDAF CN1CCO[C@@H](OC(=O)CCc2ccccc2)C1 2356663670 QHBLTAISBZNGHX-AWEZNQCLSA-N 249.310 1.451 0 1 BDAF CC(C)(C)c1cn(CCCc2c[nH]cn2)nn1 66112774 ZFDZUBGJLKYAKC-UHFFFAOYSA-N 233.319 1.932 0 1 BDAF O=C(O)[C@@H]1C[C@H](COc2cccc(F)c2)CN1 38675407 YDCYESLFDOQQBS-KWQFWETISA-N 239.246 1.267 0 1 BDAF CN(C)c1ccc2nc(N)nc(N)c2c1Cl 45189942 YUTIWGCQKKKLLJ-UHFFFAOYSA-N 237.694 1.514 0 1 BDAF CC(C)(O)[C@@H]1Cc2cc(/C=C/CO)ccc2O1 238754675 URAVGAVOMPKTLI-OOPCZODUSA-N 234.295 1.767 0 1 BDAF S=C1O[C@H]2[C@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@@H]([C@@H]4O1)[C@H]23 195475319 KYWFAWBRODSSIP-QHYCBPNOSA-N 220.293 1.443 0 1 BDAF CO[P@@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1 95579296 JBANMOPKOHITOL-MLXNANBUSA-N 232.172 1.693 0 1 BDAF CCCCO[C@@H]1CC(=O)C[C@@H]2OCC[C@@]21O 238775541 HQFGKIYBHHIMCL-WOPDTQHZSA-N 228.288 1.055 0 1 BDAF O=c1cnc(CCc2ccccc2)c2n1CCC2 299826209 YCDNFIFPTPRDLT-UHFFFAOYSA-N 240.306 1.975 0 1 BDAF Cc1nn(C[C@@H](N)N=O)c(C)c1Br 957563984 NZECKLCJEKTJHI-LURJTMIESA-N 247.096 1.314 0 1 BDAF OCCn1c2ccccc2c2cncn21 1857534464 YSLRWMCWOJIWNR-UHFFFAOYSA-N 201.229 1.281 0 1 BDAF C[C@@H](C(C)(C)C)C1(C)C(=O)NC(=O)NC1=O 169341513 RPIWSRMKOLTURT-LURJTMIESA-N 226.276 1.041 0 1 BDAF CNc1cc([C@@H](O)CNC(C)(C)C)ccc1O 26015410 JBXKKXNLGHSJEJ-LBPRGKRZSA-N 238.331 1.855 0 1 BDAF Cc1cc(=O)n(C)c2c1C(=O)CC(C)(C)C2 3129255 CUOFOOXPBDHMIK-UHFFFAOYSA-N 219.284 1.849 0 1 BDAF CCC(c1c(C)[nH]oc1=O)c1c(C)[nH]oc1=O 103940232 ADHDWNHKIPHXKT-UHFFFAOYSA-N 238.243 1.408 0 3 BDAF O=P(O)(O)CCOc1ccccc1 28371052 TWBJFGPBCGJTSK-UHFFFAOYSA-N 202.146 1.243 0 1 BDAF CC/N=c1\c(N)c(O)oc2ccccc12 101670414 VSJYZRVYWPDKNQ-RAXLEYEMSA-N 204.229 1.641 0 1 BDAF Cc1noc(C(=O)N2CCOCC2)c1Cl 20322617 KZJBIXBAGIBTRO-UHFFFAOYSA-N 230.651 1.109 0 1 BDAF COc1ccc(NC2=NC(N)=NC(C)(C)N2)cc1 45287148 DFVDDOBYWPTYDI-UHFFFAOYSA-N 247.302 1.117 0 1 BDAF C1=C[C@@H]2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)[C@H]23 1911576316 LYVMHRWIGJOSBM-OSFYFWSMSA-N 230.355 1.803 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)[C@H]1CC[C@@H]21 1911576464 IOFYOKMAYYLWMI-XPUUQOCRSA-N 248.043 1.514 0 1 BDAF O=C(O)[C@@]12C[C@@H]3C[C@@H](C1)[C@@H]2C=C3P(=O)(O)O 195431589 SXBBKMOVSMMCCS-ZFVDQJKFSA-N 244.183 1.179 0 1 BDAF COc1cc2nc(C3=COCC3)[nH]c2cn1 586912020 BSFJVAYPVFOOPK-UHFFFAOYSA-N 217.228 1.728 0 1 BDAF Cc1cnc2nc(/C=C/C=C\C(=O)O)[nH]c2c1 587969347 RNCBYMBWHXKVLX-HZDAAVBUSA-N 229.239 1.920 0 1 BDAF C=C1Nc2cc(Cl)ccc2C(=O)N1N 957601965 ISEGGQSDPQNBIZ-UHFFFAOYSA-N 209.636 1.553 0 1 BDAF CC(C)(C)C(=O)N1N=CC[C@@H]1c1cnc[nH]1 1857550132 CVMJXJSABDYOPX-SECBINFHSA-N 220.276 1.715 0 1 BDAF COc1ccc(F)cc1[C@]1(F)C[C@@H]1CN 1857577133 DVECNBJKBXUHOP-HQJQHLMTSA-N 213.227 1.978 0 1 BDAF CCN(C)CCOc1cncc(OC)c1 13444151 YTWKHNMPGYJYCY-UHFFFAOYSA-N 210.277 1.421 0 1 BDAF O=C(c1ccccc1)[C@H](O)[C@@H](O)c1ccccc1 13485386 QOFVVEZPQRISRL-DZGCQCFKSA-N 242.274 1.964 0 1 BDAF endogenous,in-man CCCNC(=O)c1c(C)[nH]c(C(C)=O)c1C 6818812 VHQMWCNHKBQXGV-UHFFFAOYSA-N 222.288 1.974 0 1 BDAF Oc1ncnc2nc3c(nc12)[C@@H]1CCCC[C@H]31 28346926 NYMVCYHLNSJSBM-RQJHMYQMSA-N 228.255 1.880 0 1 BDAF CC(C)n1nnc2cc(-c3nnn[nH]3)ccc21 21993966 AHFKUYRXPMXJCL-UHFFFAOYSA-N 229.247 1.192 0 1 BDAF CCN(C)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN 29127668 LRQFAGSCSIOKKB-GXTWGEPZSA-N 232.327 1.381 0 1 BDAF COC1=CC(=O)O[C@@H](/C=C/C=C/C(=O)O)[C@@H]1C 40833761 RYQIMODQTXAVCQ-NYDMHHSESA-N 238.239 1.275 0 1 BDAF CNc1cc(=O)n(C)nc1-c1ccccc1 137544379 ZRCCUVSDZQJQEX-UHFFFAOYSA-N 215.256 1.489 0 1 BDAF CC(=O)SC[C@@H](CCCCCN)C(=O)O 95556026 AFSFNKKPRPMFHO-SECBINFHSA-N 233.333 1.486 0 1 BDAF COc1ccc2nc([C@](C)(O)C(C)C)[nH]c2n1 586891031 RWBOZRJQSYGNMA-GFCCVEGCSA-N 235.287 1.830 0 1 BDAF C=Cc1nc2nc(O)nc(O)c2cc1C 587561572 RICYBFOAAYUSDE-UHFFFAOYSA-N 203.201 1.387 0 1 BDAF Oc1nccc2nc(C3=COCC3)[nH]c12 586913465 OZVFOZIFPUUMCO-UHFFFAOYSA-N 203.201 1.425 0 1 BDAF CC(C)(C)OC(=O)NC1([C@H](N)N=O)CCCC1 957673052 GMXPXBZGNJLWEC-MRVPVSSYSA-N 243.307 1.875 0 1 BDAF CC(=O)NC1([C@@H](N)N=O)CCCCCC1 957673104 SEXARHRPRTUDEM-VIFPVBQESA-N 213.281 1.267 0 1 BDAF O=C1OCC[C@]12CN(Cc1ccccc1)N=N2 5850100 SXZUDTSBHCCXQT-LBPRGKRZSA-N 231.255 1.555 0 1 BDAF CC(=O)c1c(O)cc(CO)c2c1C(=O)[C@@H](C)CC2 13335602 RJFAYEYRTHRMRF-ZETCQYMHSA-N 248.278 1.852 0 1 BDAF CN1CC[C@H](c2c[nH]c3ccccc23)[C@@H](O)C1 13731870 GVKCPEMZQPFRBK-RISCZKNCSA-N 230.311 1.948 0 1 BDAF Cc1ccc2ccc(=O)n(CCN(C)C)c2n1 169335955 WCAVWSDBDOIDTJ-UHFFFAOYSA-N 231.299 1.267 0 1 BDAF COc1cc(OC)c2c(c1)[C@@](C)(O)OC2=O 2356325937 RMGNNSPUTGOLDS-NSHDSACASA-N 224.212 1.039 0 1 BDAF CC(C)CC(=O)O[C@@H]1C[C@@H]2C[C@@H](O)[C@@H](C1)N2C 100900439 APLLVFVOTXZBFO-DDHJBXDOSA-N 241.331 1.172 0 1 BDAF in-vitro CCC[C@@H](O)C1=C/C(=C\Br)OC1=O 103299608 WZMTXNVUVMDPPU-HQZHTGGTSA-N 247.088 1.867 0 1 BDAF O=c1oc(N2CCOCC2)nc2ccccc12 27526927 OUWRLMRRPPQZIU-UHFFFAOYSA-N 232.239 1.025 0 1 BDAF C[C@@H]1CCn2c(nc3c(c2=O)CCC3)C1 29339231 SEGLOGIAMCBDJB-MRVPVSSYSA-N 204.273 1.314 0 1 BDAF CCN(C)c1ncnc2c1ncn2CC1CC1 26969377 IJXLIQWTQWVNRC-UHFFFAOYSA-N 231.303 1.692 0 1 BDAF COCCNc1nc(N2CCCC2)ncc1C 82212701 QUUXLDWWGFNTBM-UHFFFAOYSA-N 236.319 1.444 0 1 BDAF CN(C)C(=O)[C@@H]1CCC(=O)N1c1ccccc1 1181903557 FQQRHMNIHRSHQF-NSHDSACASA-N 232.283 1.270 0 1 BDAF CN1CCN(c2ccc3nc(N)oc3c2)CC1 299839701 SMOCGMBQTWGKSV-UHFFFAOYSA-N 232.287 1.162 0 1 BDAF Oc1nnc(SCC2CCCCC2)nc1O 653725602 WQXZICHVQDPIHO-UHFFFAOYSA-N 241.316 1.955 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cccnc2[nH]1 586909722 LTKRSRQDNDDHST-SSDOTTSWSA-N 231.255 1.767 0 1 BDAF N[C@H](Cc1cscn1)c1nc2cccnc2[nH]1 587029977 WSVQWHGPAXKSRM-MRVPVSSYSA-N 245.311 1.657 0 1 BDAF Cc1oncc1-c1ccc2c(O)nc(O)nc2n1 587554197 FVYFLEYIBMRJMY-UHFFFAOYSA-N 244.210 1.399 0 1 BDAF C[C@H]1CC[C@@H](O)[C@@]2(C)C[C@H](O)CC[C@]12O 1857591322 TVBXZYIQQHPCFC-KQSJRHEJSA-N 214.305 1.059 0 1 BDAF C[C@@H]1CCCC(=O)CCC[C@@H](O)CC(=O)O1 205413751 UGSHFXUEHSFCBA-MWLCHTKSSA-N 228.288 1.592 0 1 BDAF CCCCn1sc(=O)n(CCCC)c1=O 60262074 WXPYTMMRDMUNOR-UHFFFAOYSA-N 230.333 1.672 0 1 BDAF O=C1CCCN1[C@@H]1CC(c2ccoc2)=NO1 66097291 HTABJWLPCJIFHB-NSHDSACASA-N 220.228 1.353 0 1 BDAF Fc1ccc2cnn(CC3=NCCN3)c2c1 299820015 BWUDTENRHCYMSB-UHFFFAOYSA-N 218.235 1.177 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cc(N)c(N)cc2[nH]1 586890613 RHPASHJHPNMPGD-GFCCVEGCSA-N 234.303 1.591 0 1 BDAF COc1cncc2nc(C3CC4(COC4)C3)[nH]c12 586915061 HDWQHXZGPVRTQX-UHFFFAOYSA-N 245.282 1.861 0 1 BDAF C[C@@]1(C(N)N)c2c(F)cccc2C[C@@H]2CCCN21 963094047 BHVQFKRAVOBGBL-HZMBPMFUSA-N 249.333 1.305 0 1 BDAF O=c1[nH]c(NC2CCCCC2)nc2[nH]cnc12 95485830 GYKXPJBZZJEMDI-UHFFFAOYSA-N 233.275 1.391 0 1 BDAF Cc1cc(-c2c[nH]n(-c3ccccn3)c2=O)on1 169005750 GZTJLBHUJDOXDH-UHFFFAOYSA-N 242.238 1.524 0 1 BDAF O=c1oc(=O)c2oc3ccccc3oc1=2 1613116 LWXNCFYEJKHXFE-UHFFFAOYSA-N 204.137 1.064 0 1 BDAF CCOC(=O)[C@]1(CC)CCCCC(=O)N1 1616775 LNOKPACKQBIGTO-NSHDSACASA-N 213.277 1.389 0 1 BDAF O=[S@@]1SC(=S)[C@@H]2C=CC=N[C@H]21 1656599 XLDAYWQKBYTOEC-WOKAVZEJSA-N 203.313 1.307 0 1 BDAF CC1(C)OC(=O)C(C2=NCCC2)=C(O)O1 6552879 LOKPWGCTPJBNMQ-UHFFFAOYSA-N 211.217 1.300 0 1 BDAF Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1 53230314 RLZACOPBIXSOEX-SMDDNHRTSA-N 235.327 1.927 0 1 BDAF in-vivo Clc1ccc(CN2C[C@H]2Cn2cncn2)cc1 66066227 CENMTWCNEWFJBS-HKALDPMFSA-N 248.717 1.816 0 1 BDAF Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl 28865892 GCTVZTULKNGORX-PSASIEDQSA-N 223.707 1.451 0 1 BDAF CN1C(=O)N[C@@]2(C[C@H]2c2ccc(F)cc2)C1=O 64499431 ITUSLGFYLKWIIM-JOYOIKCWSA-N 234.230 1.233 0 1 BDAF Cc1cc(C(=O)O)cc2c1O[C@@H](C(C)(C)O)C2 2356816665 DDPNJIDEGFMZNS-SNVBAGLBSA-N 236.267 1.768 0 1 BDAF CCC(=O)N1CCCC[C@H]1c1ccncn1 72187769 HDIGFSWPXOTLCK-NSHDSACASA-N 219.288 1.940 0 1 BDAF COc1ccc2c(c1)CCCc1n[nH]c(=O)n1-2 71329257 HUUCSGYZZGYXLJ-UHFFFAOYSA-N 231.255 1.058 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)[C@@H]1CC[C@@H]21 1911576459 IOFYOKMAYYLWMI-POYBYMJQSA-N 248.043 1.514 0 1 BDAF O=c1[nH]ccc2c(N3CCCCC3)ncnc12 96285200 JKSNPHPFZXMPDX-UHFFFAOYSA-N 230.271 1.308 0 1 BDAF CC(=O)[C@@H]1c2cc(C)c(O)cc2C(=O)C[C@@]1(C)O 95485949 IGDCYTPOZJFBOT-ZIAGYGMSSA-N 248.278 1.711 0 1 BDAF biogenic,in-vitro CCCc1nc2cccc(F)c2c2nc(N)nn12 299840528 XWXCNOAFKDRJAF-UHFFFAOYSA-N 245.261 1.951 0 1 BDAF N=c1[nH]cc2nc(-c3occ4c3CCC4)nc-2[nH]1 586905138 HJYDIHQMKSQDHW-UHFFFAOYSA-N 241.254 1.466 0 1 BDAF CN(C)CCN1C(=O)[C@H]2C=CC=C3C=CC=C1[C@H]32 28713242 ULWFQRQZVZORGC-GXTWGEPZSA-N 242.322 1.573 0 1 BDAF O=[n+]1cc(-c2ccc(F)cc2)n(O)c2c1CCC2 103946354 PXRUHJRXNYQKJW-UHFFFAOYSA-N 247.249 1.935 0 3 BDAF CC1=C2Cc3c(C)ccc(C)c3C[C@]2(O)OC1=O 70451213 DVZUGUCJUJYKHS-HNNXBMFYSA-N 244.290 1.964 0 1 BDAF biogenic,in-vitro OC[C@@H]1Cc2nc3cccc4c3c(c21)CC4 587215510 PNMYUUWTEGLGIU-VIFPVBQESA-N 211.264 1.965 0 1 BDAF COc1cc2nc(-c3csc(O)n3)[nH]c2cn1 587017984 QUIFLBFLWGWXCN-UHFFFAOYSA-N 248.267 1.796 0 1 BDAF Cc1nc(-c2ccc3c(O)nc(O)nc3n2)co1 587556195 ULSZPBRXCDFMSI-UHFFFAOYSA-N 244.210 1.399 0 1 BDAF Cc1cc2c(cc1F)[C@@]1(CCN(C)C1)NCC2 962375711 OYNJVYUYMZBIGD-AWEZNQCLSA-N 234.318 1.811 0 1 BDAF COC(=O)/C(=C/c1ccccc1)C[P@@H](=O)O 1857743728 ANJXVFKOMHQCAV-JXMROGBWSA-N 240.195 1.710 0 1 BDAF CN1C=CN(CCCCCC(=O)O)/C1=C\N=O 1772574010 WVYSROFXHYLQLQ-KTKRTIGZSA-N 239.275 1.915 0 1 BDAF Cc1ccccc1CCc1cc(=O)c(=O)[nH][nH]1 205886550 CCXCCRVXWWOUJL-UHFFFAOYSA-N 230.267 1.157 0 1 BDAF CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CO 33839284 MDVYIGJINBYKOM-UMSGYPCISA-N 230.348 1.817 0 1 BDAF in-man Cc1cccc(C)c1OCCN[C@H](C)CO 115464845 SRNBWPJCLMSVQW-GFCCVEGCSA-N 223.316 1.653 0 1 BDAF CCOC(=O)[C@@H](N[N])c1nc2ccccc2s1 2356856890 SEJFSONENHSKOO-VIFPVBQESA-N 249.295 1.474 0 1 BDAF C[C@@]1(O)CNCCc2ccc(Cl)cc21 95618603 AHFHLPCZDZHXDN-LLVKDONJSA-N 211.692 1.693 0 1 BDAF world CN[C@H](c1cccnc1)c1nc2cccnc2[nH]1 587226765 RYQZDBPFZABNSA-LLVKDONJSA-N 239.282 1.662 0 1 BDAF Nc1ccc(F)c(Cc2nc3ncc[nH]c-3n2)c1 587142395 YKAJOKTVUGZPGH-UHFFFAOYSA-N 243.245 1.617 0 1 BDAF Cc1cc2c(c(C)c1O)O[C@H](/C=C/CO)CC2=O 1857583777 DWJFKBPKZCZRDV-HMDXOVGESA-N 248.278 1.891 0 1 BDAF C[C@@]12COc3cc(O)ccc3[C@@H]1CCN2 1857586339 GGRQWJVSKGMDRL-CMPLNLGQSA-N 205.257 1.620 0 1 BDAF Cc1nn[nH]c1-c1nc[nH]c2nccc1-2 1857588127 APJYRBBYCCSLBZ-UHFFFAOYSA-N 200.205 1.003 0 1 BDAF CC(=O)c1ccc2c(=O)cc(C(=O)O)[nH]c2c1 13821193 ITZALMYWLVXMGK-UHFFFAOYSA-N 231.207 1.429 0 1 BDAF O=C(C[S@](=O)c1ccccc1)C(F)(F)F 13859438 PMMMJCZNZHNBQI-OAHLLOKOSA-N 236.214 1.926 0 1 BDAF CS(=O)(=O)NCCn1ccc2ccccc21 427920 RDGIFRYWAOPXEZ-UHFFFAOYSA-N 238.312 1.191 0 3 BDAF CSC1=NCCN1C(=O)Cc1ccccc1 429393 XLOYKUFJSHQDTG-UHFFFAOYSA-N 234.324 1.790 0 1 BDAF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CO 100059038 MDVYIGJINBYKOM-RVMXOQNASA-N 230.348 1.817 0 1 BDAF endogenous,in-man CC(=O)N1CCc2[nH]c3ccc(N)cc3c2C1 103255658 YNMVCBQLNXOWSI-UHFFFAOYSA-N 229.283 1.655 0 1 BDAF C[C@@H](Oc1cccc2[nH]ccc12)C1=NCCN1 27707127 HMCDLGGSLRYKCK-SECBINFHSA-N 229.283 1.937 0 1 BDAF COC=C(C(=O)OC)c1ccc2c(c1)OCO2 2356462082 DYBXROSRNWLPIK-UHFFFAOYSA-N 236.223 1.576 0 1 BDAF Cc1c(Oc2ccccc2C=O)no[n+]1[O-] 1772580003 DZRKJLSAWWEVKQ-UHFFFAOYSA-N 220.184 1.221 0 1 BDAF CCC[C@@H](C[P@](=O)(O)[C@@H](C)N)C(=O)O 13541980 BVIPQRJTEGTIEV-BQBZGAKWSA-N 223.209 1.062 0 1 BDAF Nc1nc2c(C3=CCCCC3)c[nH]c2c(=O)[nH]1 13798508 VWZFXCVUFKBULH-UHFFFAOYSA-N 230.271 1.791 0 1 BDAF c1ccc(-c2ccno2)c(OCC2=NCCN2)c1 13860598 QUOSOWBVNOKBLO-UHFFFAOYSA-N 243.266 1.722 0 1 BDAF NC(=O)c1cccc2[nH]c(-c3ccccn3)nc12 28352338 YVTBJONQSRJWKG-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF O=C(Cn1cnnc1)c1ccc(Cl)cc1O 29129674 ZEZAYTREVTXLGT-UHFFFAOYSA-N 237.646 1.520 0 1 BDAF CN(C)[C@@H]1CCc2c(O)cc(O)cc2C1 29323854 DFBYAHSIYNDIBO-SECBINFHSA-N 207.273 1.517 0 1 BDAF CC1(C[C@@H](O)C2=CC(=O)O[C@@H]2O)CCCCC1 26576952 VXLDZOSTLZLFNX-PWSUYJOCSA-N 240.299 1.509 0 1 BDAF CC=Cc1oc(=O)c(C)c(OC)c1CO 2356504720 CDQMQUYUWYGWRR-UHFFFAOYSA-N 210.229 1.482 0 1 BDAF N[C@H]1CCC[C@H](C[C@H](C(=O)O)c2cnc[nH]2)C1 34027985 IJYXPKYOLPUBTD-GUBZILKMSA-N 237.303 1.486 0 1 BDAF Cc1ccnc2[nH]c([C@H](N)[C@@H](C)F)nc12 587126021 VAYJGPUPYLSBMR-RNFRBKRXSA-N 208.240 1.624 0 1 BDAF Cc1nccc2[nH]c(C[S@@](=O)CC3CC3)nc12 586960765 YBYUPDUGRXXHSB-KRWDZBQOSA-N 249.339 1.925 0 1 BDAF COCc1cn(-c2ccc(C(=O)O)cc2)nn1 72160707 MIKUGZUZRWUAQJ-UHFFFAOYSA-N 233.227 1.112 0 1 BDAF O=C(O)[C@H](O)Cn1ncc2ccc(Cl)cc21 1772594167 LTWZQCIUKKILER-SECBINFHSA-N 240.646 1.135 0 1 BDAF CC(C)(C)C(=O)N1N=CC[C@@H]1c1cocn1 1857542275 WIDXLDCXRFHUIO-SECBINFHSA-N 221.260 1.980 0 1 BDAF COc1cc(=O)oc2c1CO[C@@](C)(OC)[C@H]2C 1857617110 CGUPHDUDDLOQFJ-JVXZTZIISA-N 240.255 1.645 0 1 BDAF Cc1nnc(NC(N)=O)cc1Cc1ccccc1 26267755 CUIBOEVSGFAQED-UHFFFAOYSA-N 242.282 1.866 0 1 BDAF CC(=O)[C@H]1[C@@H](O)C=CO[C@@H]1c1ccccc1 27179098 RACPWKCQWHNSNY-RWMBFGLXSA-N 218.252 1.838 0 1 BDAF COc1c(C)cc(C(=O)O)c2c1COC2=O 2356802723 WJCVCLCNEGBFTH-UHFFFAOYSA-N 222.196 1.372 0 1 BDAF CN1C=C(I)C=C[C]1N 2356824350 QYCATKLWPHXQQU-UHFFFAOYSA-N 235.048 1.213 0 1 BDAF Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1 95594326 CTHZDJIEURVZQA-SNVBAGLBSA-N 211.309 1.448 0 1 BDAF COc1cc(O)cc2cc(CO)nc(C)c12 653827768 ZLBUHKYXBFLXED-UHFFFAOYSA-N 219.240 1.750 0 1 BDAF N=c1cc[nH]cc1-c1nc2c(N)ccnc2[nH]1 587248704 BTHNEOAEWYGNCO-UHFFFAOYSA-N 226.243 1.015 0 1 BDAF Cc1cc(C)cc(-n2cc(O)c(=O)cc2CO)c1 150089966 YCBOAYQSNVSSHY-UHFFFAOYSA-N 245.278 1.652 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2c(Cl)ccnc2[nH]1 587125613 SSXCAGLHXJGAMC-INEUFUBQSA-N 228.658 1.969 0 1 BDAF CC1(C)CCc2nc3nc(O)nc(O)c3cc2C1 587562323 WNPSQLHDFDINSL-UHFFFAOYSA-N 245.282 1.951 0 1 BDAF N[C@@H](Cc1nc2ccccc2s1)N=O 958061096 QDKVTCQIZZVTME-MRVPVSSYSA-N 207.258 1.890 0 1 BDAF Nc1nc2c(CC3CCCC3)c[nH]c2c(=O)[nH]1 13738105 YFJGSWQEEMSQEI-UHFFFAOYSA-N 232.287 1.566 0 1 BDAF NC1=NC[C@H](Cc2ccc(Cl)cc2)C(N)=N1 13757732 QYTFIBBOLLCUOK-QMMMGPOBSA-N 236.706 1.184 0 1 BDAF Nc1nc(N)c2cc(-n3cccc3)ccc2n1 169344348 JDNKKLLZGOLIPV-UHFFFAOYSA-N 225.255 1.585 0 1 BDAF CN1C=Nc2[nH]cnc2[C@H]1NCc1ccccc1 27405900 JFKDUWJWQAHYNL-ZDUSSCGKSA-N 241.298 1.803 0 1 BDAF Cc1cccc2c1O[C@H](C1=NCCN1)CO2 27986311 KMHJGMIIPDSIBH-JTQLQIEISA-N 218.256 1.137 0 1 BDAF CC(C)Nc1ccc2c(c1)C[C@](N)(C(=O)O)CC2 25989108 SFRMUMOURGTOLB-AWEZNQCLSA-N 248.326 1.778 0 1 BDAF CCC[C@@H]1C[C@@H](O)[C@H](O)C=CCCC(=O)O1 2356720935 OGGQXAHFTKUSHF-GMTAPVOTSA-N 228.288 1.160 0 1 BDAF CC(=O)OC[C@@H]1Cc2ncccc2CO1 2356795996 MRPBTTJFRMDPEA-JTQLQIEISA-N 207.229 1.086 0 1 BDAF 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CCOc1cccc2c1O[C@H](C(=O)O)CO2 2356753354 RCEAXNDISKWBGT-VIFPVBQESA-N 224.212 1.310 0 1 BDAF OC1=CC=C[C@H]2[C@H]1N(O)c1cccc(O)c1N2O 2356821998 FQWBJLGJGUBMJN-WRWORJQWSA-N 248.238 1.546 0 1 BDAF Nc1c2c(nc3c1[C@H](O)CC3)CCC[C@@H]2O 3806886 DIODYTNJHOIJID-DTWKUNHWSA-N 220.272 1.013 0 1 BDAF biogenic COCc1c(C)c(=O)oc2c(C=O)c(O)ccc12 221408106 QLQKISJKYUSWQF-UHFFFAOYSA-N 248.234 1.766 0 1 BDAF CCc1nsc([C@H]2CN3CC[C@H]2C3)n1 95554548 DBCPVPWTBWULAO-YUMQZZPRSA-N 209.318 1.520 0 1 BDAF C[C@]12CC[C@H](O)[C@](C)(O)[C@@H]1CCC(=O)C2 238739231 IXEFTKFHVFNPAE-WRWGMCAJSA-N 212.289 1.268 0 1 BDAF Cc1ccnc2[nH]c([C@H]3CSCC(=O)N3)nc12 587043468 RCJNOLLYAISRAV-SSDOTTSWSA-N 248.311 1.170 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(F)c2[nH]1 587234837 JCGUSNRHWIZHNW-RNFRBKRXSA-N 233.246 1.552 0 1 BDAF Oc1nc(OCc2ccccc2)c2[nH]cnc2n1 13602302 PENMSIXFJKWWRI-UHFFFAOYSA-N 242.238 1.638 0 1 BDAF COc1c(O)cc(C)c2c1C=C[C@](C)(CO)O2 14682580 NIPPTNSWJAXUBE-CYBMUJFWSA-N 236.267 1.866 0 1 BDAF Cc1ccc2c(c1)[C@](O)(CC(=O)O)C[C@@H](C)O2 13456093 GMNJWZLFXMYDNE-NOZJJQNGSA-N 236.267 1.828 0 1 BDAF CCCCCC[C@H]([C@@H](C)O)n1cnnn1 3814300 OWCNYEHLPOMJOI-NXEZZACHSA-N 212.297 1.565 0 1 BDAF CCN1CCO/C1=C\C=C\C1=[N+](CC)CCO1 4737568 WUKRBMPMKWKFSY-UHFFFAOYSA-N 237.323 1.197 0 1 BDAF CC[C@@H](C)N1CCc2c(C)nc3ncnn3c21 28021749 VBCFJWZFGZELKD-MRVPVSSYSA-N 231.303 1.594 0 1 BDAF CCC[C@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1 27420783 ZUISWEKSWROSRS-JLLWLGSASA-N 209.289 1.219 0 1 BDAF CCNC(=O)Nc1cc2n[nH]c(C3CC3)c2cn1 219746811 YWUCQLJWSBFNSE-UHFFFAOYSA-N 245.286 1.977 0 1 BDAF C/C=C/[C@@H]1O[C@H](/C=C/C)[C@H]2OC(=O)[C@@H](O)C=C12 85638807 DXYMGZNZFBKDCX-OKJWMWCWSA-N 236.267 1.119 0 1 BDAF in-vitro O=C(O)[C@]12C[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12 618001851 LGHDVXOFGRPNIV-KTLNMFOHSA-N 202.253 1.465 0 1 BDAF CC(C)(Cl)c1nc2cc[nH]c(=N)c2[nH]1 587008931 SFWQWMYVVDAYLH-UHFFFAOYSA-N 210.668 1.844 0 1 BDAF N[C@@H](c1ccsc1)c1nc2cnncc2[nH]1 587028061 VNYYCNRTZXCBGP-VIFPVBQESA-N 231.284 1.463 0 1 BDAF O=NCc1cn2c3c(cccc13)C(=O)NCC2 169718380 NFHNOVBWWYSALN-UHFFFAOYSA-N 229.239 1.651 0 1 BDAF O=C1c2cccnc2[C@H](O)N1Cc1ccco1 4101336 FONJHOMYVYFFKB-LBPRGKRZSA-N 230.223 1.322 0 3 BDAF Cc1ccc2oc3nnnc-3c(O)c2c1 101262700 ILCMEKVSZPVNSP-UHFFFAOYSA-N 201.185 1.737 0 1 BDAF CCSc1nc(SC)nc2ccnn12 26503690 MMZSEXGCYNLNLW-UHFFFAOYSA-N 226.330 1.958 0 1 BDAF O[C@@H]1C[C@H](c2ccccc2)[C@H](NCC2CC2)[C@H]1O 2356457147 FCZUKGAFEVERGJ-KBXIAJHMSA-N 247.338 1.264 0 1 BDAF COc1cc2c(c(O)c1C=O)C(=O)CC[C@@H]2O 2356563000 MSMFQQLPINTZOJ-QMMMGPOBSA-N 236.223 1.223 0 1 BDAF COc1cc(O)c(C=O)c2oc(=O)cc(C)c12 221072310 SVSBQUWTGDKQJW-UHFFFAOYSA-N 234.207 1.628 0 1 BDAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@](N)(CCCO)C2 85543342 RQOWFNGHVCULAP-DRZSPHRISA-N 227.348 1.824 0 1 BDAF biogenic,in-vitro COC(=O)N(C)COc1ccc(C=O)cc1 40762987 KESFCOSVVGBTBH-UHFFFAOYSA-N 223.228 1.534 0 1 BDAF OCCCc1cn(-c2c[nH]c3ncccc23)nn1 653708509 SPVUCTFVIPVFNJ-UHFFFAOYSA-N 243.270 1.069 0 1 BDAF C[C@@H]1O[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1 586917027 JXBOLHJRGORTRY-SSDLBLMSSA-N 218.212 1.721 0 1 BDAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)no1 587556784 ZMPRLIWPNXYPPL-UHFFFAOYSA-N 244.210 1.399 0 1 BDAF N[C@@H](c1nc2cc3cn[nH]c3cc2[nH]1)C1COC1 587257134 WDIGJYCSFXHKQD-LLVKDONJSA-N 243.270 1.085 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ncc[nH]c-2n1 587962367 IDZGULUDCZRGLG-YUMQZZPRSA-N 230.271 1.462 0 1 BDAF CC(C)(CO)[C@@H](O)c1nc2cccc(O)c2[nH]1 586900958 LXGFWDHDMJJBNH-JTQLQIEISA-N 236.271 1.320 0 1 BDAF COC(=O)C[C@H](C)Cc1nc2ncc[nH]c-2n1 587785408 OEZDOPNZPROXPY-SSDOTTSWSA-N 234.259 1.046 0 1 BDAF COc1cncc2nc([C@H]3CC[C@@H]3N)[nH]c12 587246819 OTFQILHRPLYNSU-BQBZGAKWSA-N 218.260 1.171 0 1 BDAF COc1c(O)c(C=O)c(O)c(Cl)c1C(C)=O 13307133 XMSVMWOBRGAQCN-UHFFFAOYSA-N 244.630 1.775 0 1 BDAF biogenic,in-vitro CC(=O)N1CN2C(=O)CC[C@H]2c2cc(C)ccc21 1650052 OXTZCDNKGRINEB-ZDUSSCGKSA-N 244.294 1.983 0 1 BDAF CC1=Nc2ccccc2/C1=C/Nn1cnnc1 104001254 NMHPRAGHSQSPMI-IZZDOVSWSA-N 225.255 1.969 0 3 BDAF COC(=O)NC1=N[C@H](c2ccccc2C)CN1C 27708827 FQWWGLUCQCYGLO-NSHDSACASA-N 247.298 1.694 0 1 BDAF COc1ccc(/C=C/c2c(C)nnc[n+]2[O-])cc1 34395788 ZFBGIZYRISRBTB-VMPITWQZSA-N 243.266 1.597 0 1 BDAF COSCCCCCCNC(N)=O 238744218 ULDMULSOBCKIRG-UHFFFAOYSA-N 206.311 1.510 0 1 BDAF CC(C)N1C(=S)NC(=O)C12CCCCC2 95872968 KGBHXCRJAYENQI-UHFFFAOYSA-N 226.345 1.814 0 1 BDAF CN(C)c1cncc([C@H]2CCCN2C)n1 621431400 BSIOXNOHWCDVHW-SNVBAGLBSA-N 206.293 1.309 0 1 BDAF CCOC(=O)Cc1nc2cc(F)cnc2[nH]1 587777608 UCQUMTCWXZQDOV-UHFFFAOYSA-N 223.207 1.203 0 1 BDAF C=C1Nc2sc3c(c2C(=O)N1N)CCC3 958059125 HZCWOHCTHLNUAX-UHFFFAOYSA-N 221.285 1.449 0 1 BDAF Nc1nc(N)c(C=O)c(-c2ccccc2)c1C=O 21985779 VQERSNOZIUJWHY-UHFFFAOYSA-N 241.250 1.538 0 1 BDAF Cc1nc(-c2ccccc2)cc([C@H](O)CO)n1 1857598844 UKJUBQMYUQWKRG-CYBMUJFWSA-N 230.267 1.478 0 1 BDAF O=c1cc(O)c2ccc(Cl)cc2[nH]c1=O 5487 CPGVEVDFZYFBBP-UHFFFAOYSA-N 223.615 1.247 0 1 BDAF in-vivo Nc1c2c(nc3ccc(O)cc13)CCC[C@H]2O 27900313 RIGISKTXVJDQAZ-LLVKDONJSA-N 230.267 1.892 0 1 BDAF in-vivo COc1cc2c(C=O)cnc(CN)c2cc1OC 29320625 COJPELDAZGROTJ-UHFFFAOYSA-N 246.266 1.523 0 1 BDAF C[C@@]12CCCC[C@@H]3[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3O 2356741235 WQIJSJSXRXMCOL-KALVJPODSA-N 210.317 1.945 0 1 BDAF CC(C)CC[C@H](O)[C@@]1(C)C[C@H](CO)OC1=O 2356830481 JIVJWIFUIZOUBV-JFGNBEQYSA-N 230.304 1.098 0 1 BDAF NC1=C(c2ccc(N)cc2)C=C[C@@H]2CCCN12 2356875385 ZPOFRFWWFZPSLW-LBPRGKRZSA-N 227.311 1.930 0 1 BDAF N[C@@H](Cc1ccccc1)c1cc(O)cc(=O)o1 1911572004 LSFMXPXIHLGWKP-NSHDSACASA-N 231.251 1.588 0 1 BDAF O=c1[nH]c(-c2ccccc2)nc2ccncc12 145456025 HZOXPUHKFGAPOL-UHFFFAOYSA-N 223.235 1.985 0 1 BDAF O=C1COC[C@]2(C[C@H]2c2ccccc2)N1 299865090 NDLIZKIEEFHTAC-JQWIXIFHSA-N 203.241 1.059 0 1 BDAF N[C@@H](c1nc2ccnc(Cl)c2[nH]1)C1COC1 587255939 VUYCPMPYYMFGKR-SSDOTTSWSA-N 238.678 1.258 0 1 BDAF C[C@H](CCC(=O)O)Cc1nc2cncnc2[nH]1 587963494 YJIUACDCVFYWLZ-SSDOTTSWSA-N 234.259 1.396 0 1 BDAF N[C@@H](N=O)c1ccc(C(F)(F)F)nc1 958524354 OVMCMJAKVSDWLZ-LURJTMIESA-N 205.139 1.824 0 1 BDAF COC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1 13747240 XVXFNANJMMTNSO-STQMWFEESA-N 249.310 1.791 0 1 BDAF CCO[C@H](C)O[C@H]1C(=O)OCC1(C)C 3597205 XCKWOXNXPRBXHF-YUMQZZPRSA-N 202.250 1.337 0 1 BDAF COc1ccc(C[C@H](N)C(=O)O)cc1CC[18F] 101101354 DCXUDVNIHHPNTA-ZATXPIFPSA-N 240.265 1.162 0 1 BDAF O[C@@H](c1ccco1)[C@H]1CC2CCN1CC2 29486381 QBWCUBLBBWIIFI-ZYHUDNBSSA-N 207.273 1.797 0 1 BDAF C[C@H](Cc1cnccn1)NC(=O)[C@@H]1CC=CCC1 20119411 UFDFIQSTWKRLHC-VXGBXAGGSA-N 245.326 1.880 0 1 BDAF O=C(O)C[C@@H](O)C[C@H](O)CCc1ccccc1 29571395 RHVDBYDDYIUVKS-NEPJUHHUSA-N 238.283 1.206 0 1 BDAF C[C@H](O)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O 2356549063 PKWNCVDFYCIMGY-UHTWSYAYSA-N 228.332 1.616 0 1 BDAF Cc1ccc2nnc(-c3cc(C)[nH]n3)n2n1 82060412 XDUIIUMORUZCAA-UHFFFAOYSA-N 214.232 1.131 0 1 BDAF COc1nn(Cc2cccc(Cl)c2)c(=O)o1 473127322 VSHSPOBPRBQYEC-UHFFFAOYSA-N 240.646 1.547 0 1 BDAF CCCC1(c2nc3c[nH]c(=N)[nH]c-3n2)CCC1 586877980 ZMMIEGLTDQEUET-UHFFFAOYSA-N 231.303 1.939 0 1 BDAF N[C@@H]1CC[C@H](c2nc3cccc(O)c3[nH]2)C1 587246003 CHFQEXRFKQOILM-JGVFFNPUSA-N 217.272 1.863 0 1 BDAF Fc1ccc(N2N=NC(=C3N=CC=N3)N2)cc1 12726058 MEKIOJHBNYYQQP-UHFFFAOYSA-N 230.206 1.799 0 3 BDAF CN1[C@H]2CC[C@@H]1CN(c1cnccn1)CC2 13519509 UVPUUFGCLUUBLK-WDEREUQCSA-N 218.304 1.150 0 1 BDAF Oc1ccc2cccc(NCC3=NCCN3)c2c1 13860606 KJAQMQNRNCMXLV-UHFFFAOYSA-N 241.294 1.959 0 1 BDAF NC1=N[C@H](CC2=Cc3ccccc3CC2)CN1 13862073 HYFSAPNPEDBFFY-CYBMUJFWSA-N 227.311 1.693 0 1 BDAF Cc1nc(C)c([C@H]2CN3CC[C@H]2C3)nc1C 13448243 XMIUIQVXHRVICM-RYUDHWBXSA-N 217.316 1.821 0 1 BDAF O[C@]1(C(F)(F)F)OCCN=C1C(F)(F)F 1656952 SMFZFARVMLAUFM-BYPYZUCNSA-N 237.099 1.271 0 1 BDAF CC[C@H](C)C(NC(=O)[C@@H](N)[C@H](C)CC)=C(O)O 100387079 OHXHHJOSJWGMNF-VGMNWLOBSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC(=O)OCn1oc(=O)c2ccccc21 28227554 DQRZMLXBRRQWCR-UHFFFAOYSA-N 207.185 1.115 0 1 BDAF Cc1c(O)cc(O)c2c1[C@@](C)([C@H](C)O)OC2=O 2356323038 GFODWZRYVXDCGU-PWCHPLFNSA-N 238.239 1.173 0 1 BDAF C/C=C(\NC(=O)CCc1ccccc1)C(=O)O 26023328 MAZCFCZDILQUCS-FUQNDXKWSA-N 233.267 1.724 0 1 BDAF Nc1[nH]c2ccccc2c1CC[C@H](N)C(=O)O 2356798483 PIUWNUBCUDEKCM-VIFPVBQESA-N 233.271 1.095 0 1 BDAF Nc1ncc(OC2CCCCC2)c(N)n1 45167606 UKESUWGBHIPTRD-UHFFFAOYSA-N 208.265 1.353 0 1 BDAF CNc1ccc(C(=O)Nc2ccccc2N)cn1 95755483 LWNMIFYIEITACM-UHFFFAOYSA-N 242.282 1.958 0 1 BDAF CC(=O)N1C[C@](C)(C(=O)O)c2ccccc21 621478140 CSIUFTMHNJIYDD-LBPRGKRZSA-N 219.240 1.395 0 1 BDAF CCSc1nc2cnccc2c(=O)[nH]1 653711502 NIFFOVBSCBTXCO-UHFFFAOYSA-N 207.258 1.430 0 1 BDAF NC(=O)c1nc(-c2ccccc2)ccc1N 653794510 NNGMDVUHFQVBSJ-UHFFFAOYSA-N 213.240 1.430 0 1 BDAF Cc1nn(C[C@@H](C)[C@H](N)N=O)cc1Cl 957595808 PNRFVZBACWIMPW-SVGQVSJJSA-N 216.672 1.532 0 1 BDAF C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC=C1CCO 14448748 MOXJTUNOIGNZKZ-FSZOTQKASA-N 224.300 1.903 0 1 BDAF in-man O[C@H]1C[C@@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)N2 169365569 GDXUHGVVRIPSQZ-VPOLOUISSA-N 238.718 1.704 0 1 BDAF O=N[C@H](Cc1ccnc2ccccc12)C(=O)O 169724107 WZDRZRRKALAYNH-LLVKDONJSA-N 230.223 1.997 0 1 BDAF C[C@H](O)[C@H]1C=Cc2cccc(O)c2C(=O)O1 2356325715 ZFWYAHQQHOCATC-OIBJUYFYSA-N 220.224 1.325 0 1 BDAF COC(=O)[C@]12CC[C@@H](C(F)(F)C1=O)C2(C)C 102965416 WXASKDCRCVAPLV-LDWIPMOCSA-N 232.226 1.800 0 1 BDAF CCCCC=CC1=C(C)[C@@](O)(CO)OC1=O 2356529619 NIJVXGHTKASCQE-GFCCVEGCSA-N 226.272 1.287 0 1 BDAF CCCC=CC=C[C@@H]1C[C@H](O)CC(=O)[C@@H]1CO 2356560829 HBWFPUIBEDBVSO-FRRDWIJNSA-N 238.327 1.847 0 1 BDAF O=c1c(-c2cccnc2)c[nH]n1-c1ccccn1 43151633 ZAHLNBNEUSTJDY-UHFFFAOYSA-N 238.250 1.623 0 1 BDAF CCCCCCN1C(=O)[C@@H]2COC[C@@H]2C1=O 49053271 ZUCBSUCQRVQFOT-AOOOYVTPSA-N 225.288 1.198 0 1 BDAF Clc1ccc2c3c1OCCN3CCNC2 1911584744 MYTVVUAXKLOULI-UHFFFAOYSA-N 224.691 1.642 0 1 BDAF O=C(CCc1ccccc1)Cn1nccn1 87722423 IEGHCZPTAYCUDK-UHFFFAOYSA-N 215.256 1.480 0 1 BDAF COc1cc2occc(=O)c2c(OC)c1OC 238779727 BAGKGWDSYOMLNZ-UHFFFAOYSA-N 236.223 1.819 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cnncc2[nH]1 587963600 PAVQHQQSCVDGNW-HTQZYQBOSA-N 230.271 1.511 0 1 BDAF COc1cccc(COC[C@@H](N)N=O)c1 957756910 ZYFNSYDSPQQPLM-JTQLQIEISA-N 210.233 1.263 0 1 BDAF CCC[C@@H](CO)N=c1[nH]c(=N)[nH]c2ccccc12 1857630403 JQGWSQCETTZZCS-VIFPVBQESA-N 246.314 1.037 0 1 BDAF O=C1c2ccccc2C2=C3C(=CC=C[C@H]13)NN2 1772632590 OKJVKBNMXBZHNY-JTQLQIEISA-N 222.247 1.772 0 1 BDAF CC(C)CN1C(=O)c2cc(O)cc(O)c2C1=O 1772616031 NEPNRSSDLWVUDK-UHFFFAOYSA-N 235.239 1.350 0 1 BDAF CN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21 13492213 KMLJERDDNFAXKC-LBPRGKRZSA-N 234.299 1.954 0 1 BDAF CC[C@H](O)CCC[C@@H]1OC(=O)C[C@@H](O)[C@@H]1C 14455048 AHSYORCLENEWMX-MMWGEVLESA-N 230.304 1.240 0 1 BDAF C[C@]1(O)C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1 14697122 HKQOXVXOQHJLOK-HIFRSBDPSA-N 240.306 1.830 0 1 BDAF N=C(N)N1C[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1)[C@@H]1C=C[C@H]31 169325217 ILQKWSSMXZKJSI-MCNAKINOSA-N 215.300 1.046 0 1 BDAF Nc1nccc2cc(OC3CCNCC3)ccc12 66101153 UGSDSQFJPYSXPI-UHFFFAOYSA-N 243.310 1.948 0 1 BDAF COc1cccc2c1C[C@H](C1=NCCN1)N2C 28006345 XPOFXRNCKMCYTD-LLVKDONJSA-N 231.299 1.058 0 1 BDAF O=C1CCCN2C[C@H]3C[C@@H](C[C@H]12)N1CCCC[C@H]31 2356503695 PXSNOBCUERDYST-XJFOESAGSA-N 248.370 1.667 0 1 BDAF C=C1c2cccc(OC)c2N=C2[C@@H](O)CCN12 2356511634 GKXREDNHQMCKOV-JTQLQIEISA-N 230.267 1.776 0 1 BDAF CO[C@@H]1COC(=O)[C@H]1[C@@H](O)CCCCC(C)C 2356699839 KZBUUDBZBXMITR-TUAOUCFPSA-N 244.331 1.752 0 1 BDAF C=C=CCOCN1C=CN(C)/C1=C/N=O 135881203 OKMAYVNEWDFFRA-NTMALXAHSA-N 207.233 1.586 0 1 BDAF CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 195469441 YHMPNGRXPJYGHK-HDLKOFKZSA-N 232.279 1.418 0 1 BDAF CC(=O)O[C@H]1C[C@H]2C=C[C@@H]3[C@H](CC[C@@H]13)O2 195482281 GEHSQLAXYPSWLX-LVEVGFFFSA-N 208.257 1.672 0 1 BDAF CC1=N[C@H](c2cc(=O)oc3ccccc23)NO1 98082424 RVXGNGFSNMTXIK-LBPRGKRZSA-N 230.223 1.745 0 1 BDAF NC1CC(Cc2nc3cc(Cl)cnc3[nH]2)C1 587255021 BSOKDNHZGVWJOU-UHFFFAOYSA-N 236.706 1.891 0 1 BDAF COc1cncc(N)c1-c1nc2ncccc2[nH]1 587254756 WZYQWXDYZXXICX-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF C=C1Nc2cc(CCC(=O)O)ccc2N(C)C1=O 957698444 PKDWYDNBYUIUNX-UHFFFAOYSA-N 246.266 1.606 0 1 BDAF Cc1cc(C(=O)CCC(=O)O)c(O)c(C)c1O 1857619260 ZEDVDABKFUUNGR-UHFFFAOYSA-N 238.239 1.762 0 1 BDAF CCn1c(=N)sc2nc3ccccc3n2c1=O 5502430 SQVAJZQVSQNTQC-UHFFFAOYSA-N 246.295 1.210 0 1 BDAF CCCCCOC(=O)C1=CS[C@H]2CC(=O)N12 27517917 SCCQRGWKSNFLJU-JTQLQIEISA-N 241.312 1.866 0 1 BDAF O=C(O)c1ccc2c(c1)N1C(=O)C[C@H]1C[C@@H]2F 27208447 VFHYJAZQZSRGAA-APPZFPTMSA-N 235.214 1.904 0 1 BDAF Cc1cccnc1C=CC=C[C@H](O)[C@H](C)O 2356613911 BTUAGFOIXNSRQC-AAEUAGOBSA-N 219.284 1.701 0 1 BDAF O=C1C[C@H]2CCC(=O)[C@@H]2CC=CCCO1 2356613980 DINQMNROFIPFOH-NXEZZACHSA-N 208.257 1.865 0 1 BDAF CCCN1CCN(c2nc3cnccc3[nH]2)CC1 40899107 UYXVCQMBRDJMRW-UHFFFAOYSA-N 245.330 1.490 0 1 BDAF CCC[C@H]1N=C(N)N=C(N)N1c1ccccc1 45302592 XDXYYCZGVGBEOJ-JTQLQIEISA-N 231.303 1.262 0 1 BDAF CCC(=O)c1ccc(OCC(=O)O)cc1OC 49014082 NEWWMJJGSXPNFU-UHFFFAOYSA-N 238.239 1.751 0 1 BDAF CC1=C(c2ccccc2)N(C)NC(=O)N1 238786235 LZGCVIUPESLOQP-UHFFFAOYSA-N 203.245 1.535 0 1 BDAF COC(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2n1 587259544 VCHAMUYABBBKND-VIFPVBQESA-N 248.286 1.400 0 1 BDAF Cc1cc2[nH]c(C[C@@H](C)O)nc2c(C)n1 586888009 AVMHORKWTAJILB-SSDOTTSWSA-N 205.261 1.498 0 1 BDAF COc1cncc2[nH]c(/C=C/C=C/C(=O)O)nc12 587969761 WHEPGOUEZKEBKX-ZUVMSYQZSA-N 245.238 1.621 0 1 BDAF CO/C=C(/C(=O)OC)c1ccc2c(c1)OCO2 14589669 DYBXROSRNWLPIK-RMKNXTFCSA-N 236.223 1.576 0 1 BDAF Cc1ccc2c(c1)[C@H]1CN(CCO)CC[C@H]1N2 169331879 BCSLYISJNPTERC-TZMCWYRMSA-N 232.327 1.571 0 1 BDAF CCC(=O)c1nnc2nccn2c1CC 169347841 TVHWXYZBBIZQEM-UHFFFAOYSA-N 204.233 1.279 0 1 BDAF Cc1cc(C)n(-c2ccccc2)c(=O)n1 284312 GNARXLRLYTZIDQ-UHFFFAOYSA-N 200.241 1.849 0 1 BDAF O=C1[C@H]2NCC[C@H]3CCN[C@@H]([C@H]4CCCC[C@@H]14)[C@H]23 2356338102 MWYNIGCLVMUIST-FDFVQJQPSA-N 248.370 1.332 0 1 BDAF Nc1nc(Nc2ccc(F)c(F)c2)cc(=O)[nH]1 3590272 KUTSIRBIGZNIFG-UHFFFAOYSA-N 238.197 1.374 0 1 BDAF CCNc1cncc(N(C)CC)c1CN 28112853 YNJKVTVEUMSYDX-UHFFFAOYSA-N 208.309 1.428 0 1 BDAF C[C@H]1c2ccccc2-n2nncc2CN1C 61943113 VKYXYNBCOVNPLJ-VIFPVBQESA-N 214.272 1.774 0 3 BDAF CCC[C@H]1OCc2c(OC)cc(=O)oc2[C@@H]1O 2356721147 VWYYNACOORUTNR-LDYMZIIASA-N 240.255 1.381 0 1 BDAF N[C@H]1C[C@@H](C(=O)O)C=C1C(F)(F)C(F)(F)F 35075374 FXMNPYGBOAPMNP-UCORVYFPSA-N 245.147 1.542 0 1 BDAF C[C@H]1CN=C(N(C)C)N1CCc1ccccc1 36386702 PCXGHISQRZYOHP-LBPRGKRZSA-N 231.343 1.851 0 3 BDAF CC(=O)N1C[C@@]2(CCNC2)c2ccccc21 33852905 REAUHXJIAWVHRW-ZDUSSCGKSA-N 216.284 1.284 0 1 BDAF CC(=O)Oc1cc(O)c2c(c1)C[C@H](C)OC2=O 40939476 LHRPKDJGEZSORE-LURJTMIESA-N 236.223 1.419 0 1 BDAF NCCOC(=O)c1coc(-c2cccs2)n1 82086327 NXLKMGZAGZMJEO-UHFFFAOYSA-N 238.268 1.519 0 1 BDAF CC1=C[C@@]2(O)OC(C)=CC3=CC(O)=C[C@@H](O1)[C@@H]32 238784585 VUHBRGIVTGPGHE-JHJVBQTASA-N 234.251 1.910 0 1 BDAF C[C@H]1CC(C)(C)[C@](O)(/C=C/[C@@H](C)O)[C@](C)(O)C1 238765604 NWZPFJRLUUDDIH-PIRSNLTMSA-N 242.359 1.862 0 1 BDAF Fc1ccc2ccn(CC3=NCCN3)c2c1 653842789 RYBWUJUFTMHGNF-UHFFFAOYSA-N 217.247 1.782 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CC1COC1)O2 587413912 UBCOLZJFWWFESM-JTQLQIEISA-N 247.294 1.948 0 1 BDAF Cc1ccnc2[nH]c([C@@H](N)[C@H](C)F)nc12 587126018 VAYJGPUPYLSBMR-BQBZGAKWSA-N 208.240 1.624 0 1 BDAF NCCS/C=C1/NC(=O)c2ccccc2N1 957864827 NEULAYNRZYSBKH-JXMROGBWSA-N 235.312 1.333 0 1 BDAF Cc1c([C@@H](N)N=O)nnn1Cc1cccc(F)c1 957650949 FWUUKMPMUQNVJH-NSHDSACASA-N 249.249 1.498 0 1 BDAF COCCOc1ccc2[nH]c(CN)cc(=O)c2c1 1857557688 VFJCIWDYAYMBFG-UHFFFAOYSA-N 248.282 1.012 0 1 BDAF Cn1nc(-c2ccsc2)cc1[C@H](O)CO 1857606320 RACLVMGFGBWGBU-SNVBAGLBSA-N 224.285 1.174 0 1 BDAF Cc1cccc2c1N(C)C[C@@H](C1=NCCN1)O2 13518739 TZBSYCKGTLRGAL-NSHDSACASA-N 231.299 1.194 0 1 BDAF CC1(C)[C@H]2CCC3(OCCO3)[C@@H]1[C@@H](O)C2 1632132 YUKPVMPMCSGMQT-LPEHRKFASA-N 212.289 1.547 0 1 BDAF C[C@H]1[C@@H]2OC(=O)C3=CC[C@@H]4[C@H]([C@@H]32)[C@H]1CC[C@]4(C)O 2356505453 FPWZOYNGIYQUAS-PDNSMSDDSA-N 248.322 1.901 0 1 BDAF CCCC[C@@H](O)C=C[C@@H]1CC=CC(=O)O1 2356625120 AKDFAXNMDAJWDL-MNOVXSKESA-N 210.273 1.965 0 1 BDAF CC(C)c1csc(-c2nnc(S)n2N)n1 45255813 XFQYXBOVHAGELG-UHFFFAOYSA-N 241.345 1.528 0 1 BDAF C[n+]1cccc2c1CC[C@@H]1CC[C@@H](O)C[C@@H]21 40447571 WKJSEVFCXKUIJJ-DMDPSCGWSA-N 218.320 1.702 0 1 BDAF CCC[C@@H](Nc1cc(Cl)nc(N)n1)C(=O)O 82060632 ZOKVVBGCQVGFKB-RXMQYKEDSA-N 244.682 1.377 0 1 BDAF O=c1[nH]c(=S)n(CCc2ccccc2)nc1O 143677823 UEFIHGXLZYYIFA-UHFFFAOYSA-N 249.295 1.249 0 1 BDAF C/C=C(\NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O 253634432 SWGMLGXCHFCRAX-WSCVILBISA-N 237.299 1.917 0 1 BDAF COC(=O)[C@H]1C/C(=C\N(C)C)C(SC)=N1 377840998 XYWJCBNSRQRFDH-HYDMIIDASA-N 228.317 1.139 0 1 BDAF Fc1cnc2[nH]c([C@H]3CCOC3)nc2c1 586910912 CTFGOKMZNNSSDM-LURJTMIESA-N 207.208 1.601 0 1 BDAF CC(C)(C)Cn1cc(Cl)cc(C(N)=O)c1=N 203063682 OAIFVLZJGAOXDL-UHFFFAOYSA-N 241.722 1.766 0 1 BDAF O=c1nc[nH]c2c(Cc3ccccc3)ncn12 27108858 JKWFXDUMJHIWHX-UHFFFAOYSA-N 226.239 1.008 0 1 BDAF CC[C@@H](C)[C@@H](N)C(=O)N1CCCC1=C(O)O 69487216 BPKBPSVIQZURTE-VXNVDRBHSA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro Cc1ccccc1N1C(=O)CN2C(=O)CC[C@H]21 29058296 QRWIBQDPXGDRCZ-LLVKDONJSA-N 230.267 1.290 0 1 BDAF Cc1c2c(cc3c1C(=O)OC3)C[C@@](C)(CO)C2 34081567 LAPUYXOLQMNPAY-CQSZACIVSA-N 232.279 1.763 0 1 BDAF CC(=O)NCCc1coc2ccc(C(N)=O)cc12 40429398 VIEBSWGQQLTIQK-UHFFFAOYSA-N 246.266 1.210 0 1 BDAF N[C@@H]1CCCN(c2ccnc3[nH]ccc23)C1 145257830 VGPQBNMYDOGGIH-SECBINFHSA-N 216.288 1.490 0 1 BDAF CN(C)C(=O)n1oc(CC(C)(C)C)cc1=O 299863300 KVBHSTHJBVZJHZ-UHFFFAOYSA-N 226.276 1.560 0 1 BDAF CCOCCOCc1nc2cnccc2[nH]1 587779306 YXCGCAFQMJISEN-UHFFFAOYSA-N 221.260 1.511 0 1 BDAF CCOCCOCc1nc2c(C)ccnc2[nH]1 587778138 HVXKCXCQUXQLHK-UHFFFAOYSA-N 235.287 1.819 0 1 BDAF CN(C)C(=O)Oc1ccc2c(c1)C[C@@H](N)CC2 13492237 MNNGVKDERCDSCG-NSHDSACASA-N 234.299 1.563 0 1 BDAF C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12 14708367 JIAZAZPRSFTUJT-GCWKKWNKSA-N 244.290 1.948 0 1 BDAF biogenic Cc1noc(C)c1-c1cc(N(C)C)ncn1 4267383 KSKUZEAIQYSWAS-UHFFFAOYSA-N 218.260 1.814 0 1 BDAF CC[C@H](C)C(=O)[C@@H]1[C@H](O)O[C@H](C)[C@H](C)[C@H]1CO 2356342238 NBASOICTCXAKEZ-DQBXORCPSA-N 244.331 1.200 0 1 BDAF C[C@@H]1CCCC(=O)CCC[C@H](O)CC(=O)O1 2356395604 UGSHFXUEHSFCBA-KOLCDFICSA-N 228.288 1.592 0 1 BDAF O=C1CN(c2cccc3cnccc23)[C@H]2C[C@@H]2O1 100841951 HIYXBBNLHQQTSS-STQMWFEESA-N 240.262 1.739 0 1 BDAF Cc1cc(C(=O)CC(=O)C(=O)O)c(C)o1 28527363 SSAJOPYVIIVPMC-UHFFFAOYSA-N 210.185 1.123 0 1 BDAF CCCN1COC[C@@H]2c3cc(O)ccc3OC[C@H]21 26655017 ZFSOBPVEIKTNQS-CHWSQXEVSA-N 249.310 1.937 0 1 BDAF O=C(Nc1ccccc1)C1=CS[C@@H]2CC(=O)N12 27520177 NLCLPLVDAKCWSY-LLVKDONJSA-N 246.291 1.772 0 1 BDAF COC(=O)C1=C(c2ccccc2)[C@H]2CC[C@@H]1N2 28825717 ZXTICJSOBQXOSW-MNOVXSKESA-N 229.279 1.747 0 1 BDAF CCn1c(O)c(C#N)c(=O)c2ccccc21 3847570 MBAQINSVJXGLKZ-UHFFFAOYSA-N 214.224 1.599 0 1 BDAF biogenic CCc1ccc2c(c1OC)C(=O)N1CCNC[C@@H]21 35272396 ZWKILPBYPRWWLP-NSHDSACASA-N 246.310 1.358 0 1 BDAF COC(=O)CCCn1sc(Cl)cc1=O 45495991 MHGPTTDXFIMHMY-UHFFFAOYSA-N 235.692 1.516 0 1 BDAF CN1C(=O)C=C(Cl)[C@]1(O)c1ccccc1 224821524 RKAUBJSRLOVSNO-LLVKDONJSA-N 223.659 1.426 0 1 BDAF COc1ccc(/C=C/[C@H](CO)OC)cc1OC 238743071 OBQHHHUWNROFCO-DUMNWFOQSA-N 238.283 1.724 0 1 BDAF CCOC(=O)C[P@@](=O)(O)[C@@H](N)CC(C)C 98209321 SJWYOBZTQADRCY-MRVPVSSYSA-N 237.236 1.151 0 1 BDAF in-vitro CCc1ccc(CN2CC[C@H]3NC(=O)CC[C@H]32)o1 299842598 USPIDYUEZWGMPH-CHWSQXEVSA-N 248.326 1.695 0 1 BDAF OCc1ccc(F)c(-c2nc3cncnc3[nH]2)c1 587141186 ZBBGKXLSXUVJBS-UHFFFAOYSA-N 244.229 1.651 0 1 BDAF N[C@H](N=O)C(=O)Nc1ccc(Cl)cc1 957608745 XTVWNGFEWAIKLU-SSDOTTSWSA-N 213.624 1.330 0 1 BDAF CC[C@@H]1C(=O)CC[C@@]12c1c(cnn1C)CCN2C 963955934 TVQHKNDTGVNFIA-RISCZKNCSA-N 247.342 1.492 0 1 BDAF C[C@@H]1CC(=Cc2ccc(N)cc2)C(=O)O1 1857623402 QQKQYJFHHSTKSW-MRVPVSSYSA-N 203.241 1.988 0 1 BDAF C[C@@H]1C[C@@](O)(CC(=O)O)c2ccc(F)cc2O1 13456199 GEMQYFLXUNHMGH-JMCQJSRRSA-N 240.230 1.659 0 1 BDAF O=C(O)[C@H]1NCc2[nH]cnc2[C@@H]1c1ccccc1 13831346 DRTXKNCPMBPOMZ-JQWIXIFHSA-N 243.266 1.098 0 1 BDAF CCc1ccc2ccc(=O)n(CCN(C)C)c2n1 169335957 FDYGQUIPVAUOKO-UHFFFAOYSA-N 245.326 1.521 0 1 BDAF CN1CCC(c2c[nH]c3ccc(=O)[nH]c23)CC1 13523624 CKBSMVKHMUSXFY-UHFFFAOYSA-N 231.299 1.665 0 1 BDAF Cc1cccc2c(O)n3nc(C(=O)O)cc3nc12 100978452 BGLLUAQLYGATTJ-UHFFFAOYSA-N 243.222 1.595 0 1 BDAF C[C@H]1CCc2nc3c(c(=O)n21)CCCC3 29327515 ICMPTKYJQLSSTN-QMMMGPOBSA-N 204.273 1.629 0 1 BDAF Clc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl 28865898 IWMPNPIMHCIYMC-HZGVNTEJSA-N 244.125 1.796 0 1 BDAF Cc1c(C)n(C(=O)N2CCCCC2)oc1=O 26841162 JAKPFMQXKYTRKH-UHFFFAOYSA-N 224.260 1.512 0 1 BDAF CC(C)=CC[C@@H]1C[C@@H]2COC(=O)[C@H]2[C@H]1O 2356723728 SCJICIQXRZEFQL-DBIOUOCHSA-N 210.273 1.513 0 1 BDAF CC[C@H](O)[C@@H](CO)CCC=COC(C)=O 2356752982 KZMAIIYNWRYNIE-MNOVXSKESA-N 216.277 1.223 0 1 BDAF c1[nH]nc2c1CC[C@H]1c3n[nH]cc3CC[C@@H]21 34181213 RTMZVYUACSCNRL-NXEZZACHSA-N 214.272 1.893 0 1 BDAF CNC1=NCCc2cc(Cl)c(O)cc2N1 45288831 DVXHOGCGPGVYIL-UHFFFAOYSA-N 225.679 1.589 0 1 BDAF C/C(=C\COC(=O)c1ccccc1O)CO 238754023 ZHBNZYWJCHZKLZ-RMKNXTFCSA-N 222.240 1.488 0 1 BDAF O=C(CCCCO)OCCc1ccccc1 147561008 WUNCYYUGDLQEPH-UHFFFAOYSA-N 222.284 1.935 0 1 BDAF C[C@@H]1CCC[C@@H](O)C/C=C\[C@@H](O)CC(=O)O1 238754536 CDVLBLMYCPJLOU-JZVBBFOHSA-N 228.288 1.160 0 1 BDAF Nc1[nH]cnc1-c1[nH]c2cc(F)ccc2c1N 587637075 UROMWXJJAKXWDY-UHFFFAOYSA-N 231.234 1.862 0 1 BDAF Nc1cc(F)c(-c2nc3cnccc3[nH]2)cc1N 587137216 UIAFIQFXTUKFAK-UHFFFAOYSA-N 243.245 1.928 0 1 BDAF N[C@@H](c1nc2cc(Cl)ncc2[nH]1)C1COC1 587255727 OZPIVELZFKLADQ-SECBINFHSA-N 238.678 1.258 0 1 BDAF OC[C@H]1Cc2nc3cccc4c3c(c21)CC4 587215507 PNMYUUWTEGLGIU-SECBINFHSA-N 211.264 1.965 0 1 BDAF COc1cccc2nc(C[C@H](C)O)[nH]c12 586890448 JPPNLCCWDBXBHL-ZETCQYMHSA-N 206.245 1.495 0 1 BDAF N[C@H](N=O)c1cn(Cc2cccc(F)c2)nn1 957650951 HEIXXBAEIWNFOB-SNVBAGLBSA-N 235.222 1.189 0 1 BDAF CCCCOC[C@@H](C)OC[C@@H](C)O[C@H](C)CO 100050902 OLHASXCGOVRJFN-JHJVBQTASA-N 248.363 1.994 0 1 BDAF Cc1c(C(=O)O)c(=O)c(O)cn1-c1ccccc1 1857617550 DEQNFFQWKSDXFR-UHFFFAOYSA-N 245.234 1.550 0 1 BDAF NCCOc1cncc(C=Cc2ccncc2)c1 1857624177 ZMBDLCDLIZXFHY-UHFFFAOYSA-N 241.294 1.985 0 1 BDAF O=C1C(Cl)=CCCN1C(=O)c1cccnc1 1772637465 YCQNKEXCQRJZFY-UHFFFAOYSA-N 236.658 1.577 0 1 BDAF COc1ccc2cccc(CCNC(C)=O)c2n1 1772628447 JOEAUASPZYBRHH-UHFFFAOYSA-N 244.294 1.922 0 1 BDAF CCO[C@H]1OC(C(=O)O)=C[C@@H](C)[C@@H]1CCCO 13634636 UOOKUBFGRZPUOT-PTRXPTGYSA-N 244.287 1.373 0 3 BDAF CCC[C@H]1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781545 ZUISWEKSWROSRS-WCQGTBRESA-N 209.289 1.219 0 1 BDAF CC=C[C@H](O)c1c(OC)cc(=O)oc1C 2356387534 XQPQKPDEDMGAPV-QMMMGPOBSA-N 210.229 1.566 0 1 BDAF CN1CCN(C[C@H]2Cc3ccccc3C2=O)CC1 22924893 SEXWEUPATCACQF-CYBMUJFWSA-N 244.338 1.289 0 1 BDAF COc1cc(O)cc2c1[C@H](C)N[C@@H](C(=O)O)C2 2356494665 LXQHGFYWCMBZNJ-IMTBSYHQSA-N 237.255 1.061 0 1 BDAF Cn1c(=O)[nH]c2cc3c(cc21)C(C)(C)C(=O)N3 29308716 MJXGXBJFWUTCCE-UHFFFAOYSA-N 231.255 1.096 0 1 BDAF C[C@]12CC[C@H](O)C[C@]1(C(N)=O)CC=C1CC[C@@H]12 27559588 HLBFJNGBQNFYFO-VTPLQMEGSA-N 235.327 1.749 0 1 BDAF Cc1ccccc1-c1nnc(C2=NCCN2)s1 40464990 PJIKGKWHWRCZGF-UHFFFAOYSA-N 244.323 1.863 0 1 BDAF CCn1ccc2c3c(N)nc(N)nc3ccc21 45302468 RCKJQWWERPAMGK-UHFFFAOYSA-N 227.271 1.769 0 1 BDAF C[C@]1(O)CNCCc2ccc(Cl)cc21 95618602 AHFHLPCZDZHXDN-NSHDSACASA-N 211.692 1.693 0 1 BDAF world Cc1ccc2nc(CC3OCCO3)[nH]c2c1 586907996 LKSPLFWNXNKSDU-UHFFFAOYSA-N 218.256 1.787 0 1 BDAF CN(C)C(=O)Cc1nc2c(Cl)ccnc2[nH]1 587197730 UVGMLNXZEIABGM-UHFFFAOYSA-N 238.678 1.242 0 1 BDAF C=C1C=C(NN)n2ncc(-c3ccccc3)c2N1 958004477 BWQYQURPUWAPNO-UHFFFAOYSA-N 239.282 1.751 0 1 BDAF COc1cccc2c1CCO[C@H]2C1=NCCN1 205336750 GHIKYGQWBRHEGU-GFCCVEGCSA-N 232.283 1.311 0 1 BDAF CCc1c(C(=O)O)c2ccccn2c1CN 1772587685 PFEQBBITWYADCO-UHFFFAOYSA-N 218.256 1.659 0 1 BDAF O=C1Cn2cc(-c3ccccc3)nc2CN1 1857578324 QFBBTMSGDXVWLV-UHFFFAOYSA-N 213.240 1.180 0 1 BDAF CN(C)c1nc2ccccc2n2nccc12 1857644709 MWFIVQCNHMIILZ-UHFFFAOYSA-N 212.256 1.949 0 1 BDAF CCCn1c(=O)c2c(ccn2C)n(CCC)c1=O 12405589 ZXMNPTLAGMLPFI-UHFFFAOYSA-N 249.314 1.322 0 1 BDAF Cn1c(=O)c2ncnn2c2cc(Cl)ccc21 13677441 DISFVUXACAUHGJ-UHFFFAOYSA-N 234.646 1.235 0 1 BDAF Nc1nc2c(Oc3ccccc3)c[nH]c2c(=O)[nH]1 13798530 NKOQZBQJDRYCNS-UHFFFAOYSA-N 242.238 1.626 0 1 BDAF CCC[C@H]1N=C(N)N=C(N)N1c1ccc(C)cc1 13809235 JOIGYABBXVVXCW-NSHDSACASA-N 245.330 1.571 0 1 BDAF COc1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712828 IQCRGUUBTKWZBQ-UHFFFAOYSA-N 240.646 1.738 0 1 BDAF CC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1 238738419 ASXQQFFJWJUYLO-UHFFFAOYSA-N 234.207 1.336 0 1 BDAF CCOC(=O)c1nc(C)nc(N[C@H](C)CC)n1 103195751 IRZGQHAUKORUSD-SSDOTTSWSA-N 238.291 1.567 0 1 BDAF Cc1onc(C(=O)NC(C)(C)C)c1C(=O)O 103214501 ARRRDERWZIVXBJ-UHFFFAOYSA-N 226.232 1.210 0 1 BDAF COc1cc(C=CCC(=O)O)ccc1O 2356738685 RDULBSDEFZWGRB-UHFFFAOYSA-N 208.213 1.889 0 1 BDAF CC=CC=C(CO)[C@@H](O)[C@@H](O)CCC 2356752702 LHCXNDUUQILQIH-WDEREUQCSA-N 200.278 1.003 0 1 BDAF c1cncc(-c2nnn(-c3cccnc3)n2)c1 39236069 FIDGKVACICOZRZ-UHFFFAOYSA-N 224.227 1.119 0 1 BDAF C=C(CC)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96086462 AUFJTEGVQXGXTG-JTQLQIEISA-O 244.311 1.045 0 1 BDAF in-vitro Cc1cnc(Cl)c2[nH]c(C[C@@H](C)O)nc12 586891166 NHAUINHJBPLOJG-ZCFIWIBFSA-N 225.679 1.843 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587123900 KTGFWXJQCWUEBR-YLWLKBPMSA-N 236.250 1.020 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cc(F)cnc2[nH]1 587126264 WBJUEHCPERQTFE-MHTLYPKNSA-N 212.203 1.455 0 1 BDAF OCc1cccc(-c2nc3ncc[nH]c-3n2)c1 586895262 VLOWKFXGJGMRBL-UHFFFAOYSA-N 226.239 1.464 0 1 BDAF N[C@@H](c1nc2ccc(CCO)cc2[nH]1)C1CC1 587256215 ZYXGYKPAJFYPFT-GFCCVEGCSA-N 231.299 1.508 0 1 BDAF COc1ccc(C2=C[C@@H](CN)ON2)cc1F 958527390 HYMWEDJMQQFEMS-QMMMGPOBSA-N 224.235 1.037 0 1 BDAF O=C1NC[C@@H](c2c[nH]cn2)/C1=C/c1ccccc1 13358912 YYZNAKNFVOKYNP-HUMZTAOYSA-N 239.278 1.707 0 1 BDAF NC(=O)c1sc(N)nc1-c1ccccc1 14960948 CCEJBFWILLLYKV-UHFFFAOYSA-N 219.269 1.491 0 1 BDAF N[C@H](C/C=C/c1cscc1C(=O)O)C(=O)O 169307273 RRHMPDJLKWEYNL-FHKCNRDCSA-N 241.268 1.262 0 1 BDAF Cc1nc2c(c(=O)[nH]1)-c1ccc(F)cc1CC2 13832492 FXTOWXZYNDMWDC-UHFFFAOYSA-N 230.242 1.983 0 1 BDAF O=c1oc2ccc3c(c2o1)C[C@H]1CNC[C@H]3C1 101023586 DXXNAIKGDBZSSY-JGVFFNPUSA-N 231.251 1.635 0 1 BDAF C[C@H](O)CSCc1cnc2ncccn12 26731802 DQBVIGRDPONBFV-QMMMGPOBSA-N 223.301 1.343 0 1 BDAF CN1C(=O)N[C@]2(C[C@H]2c2ccc(F)cc2)C1=O 64499430 ITUSLGFYLKWIIM-CABZTGNLSA-N 234.230 1.233 0 1 BDAF NC(=O)c1ccccc1[C@H]1Cc2nccn2C1 40401876 RNYVEHHLLLFHRP-VIFPVBQESA-N 227.267 1.322 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)cc(F)c2[nH]1 587236208 UODVGEBAYCNXSG-JGVFFNPUSA-N 247.273 1.860 0 1 BDAF CS(=O)(=O)/C=C\c1nc2ccc(F)cc2[nH]1 586926464 PTKKLTKYSOGKIS-PLNGDYQASA-N 240.259 1.717 0 1 BDAF Cc1cc(C(F)(F)F)nn1CC[C@@H](N)N=O 957627751 XQSKGLCJHSCIOP-ZETCQYMHSA-N 236.197 1.652 0 1 BDAF N[C@@H](N=O)[C@H](c1ccccc1)N1CCOCC1 957739220 QIVAVMHPQGUNSI-RYUDHWBXSA-N 235.287 1.111 0 1 BDAF COc1nccnc1[C@@H]1CN2CCC1CC2 13743094 OEYQDJCWRCJOFY-SNVBAGLBSA-N 219.288 1.294 0 1 BDAF CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2O 169346397 VRBXYEXJEFEMEV-MELADBBJSA-N 233.311 1.271 0 1 BDAF CCOC(=O)[C@]12C(=O)OC[C@@H]1[C@@H]2c1ccccc1 169554916 XWAMMDXPSFAVAA-SUNKGSAMSA-N 246.262 1.506 0 3 BDAF CCc1nnn(C23C[C@@H]4C[C@H](CC(N)(C4)C2)C3)n1 101936489 JWJYNKWPROBZEP-ITSCGTHASA-N 247.346 1.242 0 1 BDAF CCCc1ncn2c(SC)nncc12 29412231 PEJOCSNGPHKGOT-UHFFFAOYSA-N 208.290 1.799 0 1 BDAF O=[S@@](Cc1ccccc1)c1cn[nH]n1 26022429 QNAZAMSNHHFNSW-CQSZACIVSA-N 207.258 1.113 0 1 BDAF COC(=O)N[C@H]1C[C@@H]2C=C[C@@H]1[C@@H]1C=C[C@@H]21 195442103 IUVLTZHVTWTPNI-DAWVFNFOSA-N 205.257 1.719 0 1 BDAF CNC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1 45321161 FLRRAGKGCLKYTE-NSHDSACASA-N 245.282 1.061 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(C)ccnc2[nH]1 587234691 HYVLYIPKALTVAZ-YUMQZZPRSA-N 230.271 1.116 0 1 BDAF CCc1nccnc1[C@@H]1CN2CC[C@H]1C2 13448247 JDQFUQVGFYGHNP-VHSXEESVSA-N 203.289 1.458 0 1 BDAF CCc1ncn2c1c(=O)[nH]c1ccccc12 205863665 RTVCYOHWBCFBQP-UHFFFAOYSA-N 213.240 1.738 0 3 BDAF COc1ccc2c(c1OC)C[C@H](N(C)C)C2 29224557 YVMMRWDYSURUQY-SNVBAGLBSA-N 221.300 1.733 0 1 BDAF CC=C(C)C(=O)OC[C@H]1CCN2CCC[C@@H]12 2356382141 NWPCVTQQFKZNSF-NEPJUHHUSA-N 223.316 1.980 0 1 BDAF CO[C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1 2356537138 ZBHFOCAMTLIHHC-LLVKDONJSA-N 224.212 1.173 0 1 BDAF COc1cc2c(cc1O)CC[C@H](C(=O)O)O2 28465802 KVHACXJQYOXWNB-MRVPVSSYSA-N 224.212 1.179 0 1 BDAF O[C@@H]1C(Cl)=CC(Cl)=C(Cl)[C@H]1O 85591938 REPDFJGEZLAWCC-PHDIDXHHSA-N 215.463 1.534 0 1 BDAF in-vitro COc1ccc(OC)c(S[C@@H]2CC(=O)N2)c1 299872096 ZYOVSNJBIRFUBV-LLVKDONJSA-N 239.296 1.642 0 1 BDAF C[n+]1ccn(CCCOc2ccccc2O)c1 653716016 RABJFDCPEJOKSB-UHFFFAOYSA-O 233.291 1.487 0 1 BDAF N=c1c(C(=O)O)c[nH]cc1-c1ccco1 1857558627 PJZRQAMOJSFUGA-UHFFFAOYSA-N 204.185 1.452 0 1 BDAF O=C(O)C(=O)CC(=O)c1ccnc2ccccc12 13475026 INJBDUOQPMZNKM-UHFFFAOYSA-N 243.218 1.461 0 1 BDAF CCCCCC(=O)N(CCCN)CCCCN 14712751 RIYFDCXURUKYPE-UHFFFAOYSA-N 243.395 1.483 0 1 BDAF endogenous,in-man Cn1[nH]cc(C(=N)c2ccccc2)c1=O 169325452 FUSUQWQJFRGFAH-UHFFFAOYSA-N 201.229 1.130 0 1 BDAF Cc1cc(C)n(-c2nnc(NC(C)(C)C)nn2)n1 340516 OGUKPYCANCYATN-UHFFFAOYSA-N 247.306 1.280 0 3 BDAF Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 18311 VTUWQSFJVGYHRO-UHFFFAOYSA-N 237.262 1.902 0 1 BDAF COC(=O)/C=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 105481414 YXWQILFVBAISMA-VYVGVTQLSA-N 222.284 1.513 0 1 BDAF COC(=O)C[C@@H]1CON=C1c1ccc(O)cc1 28635860 HDOYTFHLBBWCPK-SECBINFHSA-N 235.239 1.306 0 1 BDAF OC1(c2nnc(-c3ccncc3)[nH]2)CCCC1 103193194 JEPBSMDAFNFBJS-UHFFFAOYSA-N 230.271 1.628 0 1 BDAF CC(C)Oc1cncc([C@H]2CN3CC[C@@H]2C3)n1 26821090 LIUQBUHYUYSEQF-MNOVXSKESA-N 233.315 1.683 0 1 BDAF CN(C)CCN1C(=O)[C@H]2C=CC=C3C=CC=C1[C@@H]32 28713244 ULWFQRQZVZORGC-JSGCOSHPSA-N 242.322 1.573 0 1 BDAF O=C(O)c1cccc(CCCO)c1C(=O)O 45254740 XPJGPHUQVCCDJF-UHFFFAOYSA-N 224.212 1.008 0 1 BDAF C[C@@H]1CC=Cc2c1ccc([C@@](C)(O)CO)c2CO 145023691 XICSTKBYGWRFGS-BMIGLBTASA-N 248.322 1.899 0 1 BDAF O=C(O)/C=C/C=C\c1nc2ncc(F)cc2[nH]1 587968742 PAQLXFPGPMIBDK-HSFFGMMNSA-N 233.202 1.751 0 1 BDAF CC(C)(Cl)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587009085 USNFXPSUCDXVNE-UHFFFAOYSA-N 246.101 1.844 0 1 BDAF COc1cccc2nc(CC(=O)N(C)C)[nH]c12 587197685 SLMPLTPTOJHEJT-UHFFFAOYSA-N 233.271 1.202 0 1 BDAF CCOC(=O)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587397815 BEOOPYSEWDZCKO-NSHDSACASA-N 249.266 1.474 0 1 BDAF O=c1cc(Sc2ccccc2)nc(O)n1O 1857649662 ORXQZBOTWQYXAW-UHFFFAOYSA-N 236.252 1.337 0 1 BDAF C1C[C@@H]2C3C4[C@H]5CC[C@H]4C24CNCC54[C@H]13 169349669 ZLQURPUCCMOWNX-BFWXDSNKSA-N 201.313 1.888 0 1 BDAF Cc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F 1643637 VZSIWTWOIQVYAZ-QJPTWQEYSA-N 244.237 1.456 0 1 BDAF NC(=O)c1cnn2cccc2c1NC1CCCC1 115362683 ZBSVAMAKPQOWFS-UHFFFAOYSA-N 244.298 1.788 0 1 BDAF C[C@H](CC(=O)O)C[C@]1(O)C[C@@H]2CC[C@@H]1CN2C 100782472 YWVYEZNFPRWGMM-DCQANWLSSA-N 241.331 1.333 0 1 BDAF endogenous,in-man C[S@](=O)(Cc1ccc(Cl)nc1)=NC#N 103223163 OKMHCWLJUURWRO-AWEZNQCLSA-N 229.692 1.814 0 1 BDAF C[C@@]1(O)C=Cc2cc(C(=O)O)ccc2OC1 2356485178 WIDNATKKQNWWNR-GFCCVEGCSA-N 220.224 1.541 0 1 BDAF CO[C@@H]1COC(=O)[C@@H]1[C@@H](O)CCCCC(C)C 2356699838 KZBUUDBZBXMITR-QJPTWQEYSA-N 244.331 1.752 0 1 BDAF CCC1=N[C](N)NC(N)=C1c1ccc(Cl)cc1 2356854045 MNZWYGUSAXKDLP-UHFFFAOYSA-N 249.725 1.827 0 1 BDAF S=C1N[C@@H](Cc2ccccc2)N2CCCCN12 96921412 CBRGTYWTVSEUDW-GFCCVEGCSA-N 247.367 1.756 0 1 BDAF Cn1nc(-c2nc3cccnc3[nH]2)c(F)c1O 587155566 OHUGDJJXCBFQNW-UHFFFAOYSA-N 233.206 1.203 0 1 BDAF C[C@@H](O)Cc1nc2cc3cn[nH]c3cc2[nH]1 586888724 COKOPLBAQXPQNJ-ZCFIWIBFSA-N 216.244 1.363 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(CO)C1)O2 587403352 HBTHJVSBSIWLSJ-UHFFFAOYSA-N 247.294 1.684 0 1 BDAF Oc1nc(O)c2ccc(-c3ccns3)nc2n1 587564132 OUXNCLZFSMNVPF-UHFFFAOYSA-N 246.251 1.560 0 1 BDAF NC1CC(Cc2nc3nc(Cl)c[nH]c-3n2)C1 587255797 XHKFIKKEECQEGC-UHFFFAOYSA-N 237.694 1.238 0 1 BDAF Cc1conc1[C@H]1c2nn(C)cc2CCN1C 963956316 WCGMGPQPAIIDAH-LBPRGKRZSA-N 232.287 1.294 0 1 BDAF Clc1ccc(C[N@@]2C[C@H]2Cn2cncn2)cc1 1857622719 CENMTWCNEWFJBS-LRDDRELGSA-N 248.717 1.816 0 1 BDAF COc1cc(OC)c2c(c1)[C@](C)(O)OC2=O 2356325936 RMGNNSPUTGOLDS-LLVKDONJSA-N 224.212 1.039 0 1 BDAF CC[C@@H](C)[C@H]1C(=O)OCc2ccc(C=O)n21 2356430070 DTQAIBGECRUYJX-KCJUWKMLSA-N 221.256 1.945 0 1 BDAF CCSC1=NS(=O)(=O)c2ccccc21 64750354 VELNKPVEJYAMCW-UHFFFAOYSA-N 227.310 1.889 0 1 BDAF Cc1ncn2c(Nc3cc[nH]n3)nccc12 29417284 UMEAMTKMKOZUNC-UHFFFAOYSA-N 214.232 1.504 0 1 BDAF CCC[C@@H]1CC(=O)N([C@H](CCC)C(N)=O)C1 33966586 HAZDGRIPRJYBOR-NXEZZACHSA-N 226.320 1.289 0 1 BDAF CC1(C)O[C@H](O)C[C@]1(O)CCc1ccccc1 34417111 CWAWNZPOBUGLTE-GXTWGEPZSA-N 236.311 1.868 0 1 BDAF CCC[C@H](C[PH](O)(O)C(C)=N)C(=O)O 77870663 YMBNBDWDGZFLIY-SSDOTTSWSA-N 223.209 1.049 0 1 BDAF O=C1c2cc(O)ccc2O[C@@H]2C=CC=C(O)[C@H]12 40979955 CMHVLGRVXLMBTH-NEPJUHHUSA-N 230.219 1.964 0 1 BDAF C[C@@H](O)CCCc1cnc2nc(O)nc(O)c2c1 587561673 VCAATCHWXCBKOZ-SSDOTTSWSA-N 249.270 1.140 0 1 BDAF Cc1ccnc2[nH]c(C3(O)CCOCC3)nc12 586913865 RGSOCPGMYJHLOX-UHFFFAOYSA-N 233.271 1.264 0 1 BDAF CC1(C)[C@H]2CC[C@@]3(C2)CS(=O)(=O)[N@@]2O[C@]213 1857623866 FFWFDGNDTZYXOE-AYHFEMFVSA-N 229.301 1.100 0 1 BDAF CSCC[C@H]1NCc2ccccc2NC1=O 28956392 MOLGXMDGTKBRHS-LLVKDONJSA-N 236.340 1.850 0 1 BDAF CC(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1 114143865 CFKOLKAQDSAASE-UWVGGRQHSA-N 224.304 1.850 0 1 BDAF NCCCCNCCCNC1=NCCCCC1 64446797 PGMOOLCJOIYKLA-UHFFFAOYSA-N 240.395 1.267 0 1 BDAF CN(C)[C@H]1CCc2c(O)cc(O)cc2C1 29323859 DFBYAHSIYNDIBO-VIFPVBQESA-N 207.273 1.517 0 1 BDAF CO[C@@H]1COC(=O)[C@@H]1[C@H](O)CCCCC(C)C 2356699837 KZBUUDBZBXMITR-IJLUTSLNSA-N 244.331 1.752 0 1 BDAF CC(C)=CCCC1=CCn2c(=O)ccc(=O)n2C1 72179075 WPGMXOPARQTNCS-UHFFFAOYSA-N 246.310 1.696 0 1 BDAF CCCCN1C(=O)[C@H]2CSC[C@H]2C1=O 49070189 QCWXMZPKEOFJOS-OCAPTIKFSA-N 213.302 1.135 0 1 BDAF CN1CCC[C@H]1[C@H]1COc2ccccc2O1 40834593 UCVNDHGGPNSSQH-GXFFZTMASA-N 219.284 1.921 0 1 BDAF CC1=NCc2ccnc(O[C@@H]3CCOC3)c21 96175971 LUCZYRHPXSUIED-SNVBAGLBSA-N 218.256 1.572 0 1 BDAF C[C@@H]1CC(=O)O[C@@]2(C1)C[C@H]1CC[C@H]2CN1C 257467839 KUBGFNFNLFGTGA-XZUYRWCXSA-N 223.316 1.812 0 1 BDAF endogenous,in-man Cn1nc(-c2nc3cccc(O)c3[nH]2)c(F)c1O 587154649 CSBIWXDNBTYYJW-UHFFFAOYSA-N 248.217 1.514 0 1 BDAF N[C@@H](Cc1ccccc1[C@H](N)N=O)N=O 957756679 HMQLBNGAFAQMIZ-RKDXNWHRSA-N 208.221 1.004 0 1 BDAF COc1c(C)c(O)c(C=O)c(C=O)c1C(=O)O 13429655 BUVOBRJLSGOSJC-UHFFFAOYSA-N 238.195 1.032 0 1 BDAF CS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 13686990 SQNBJAXUYRWSKN-JTQLQIEISA-N 243.303 1.074 0 1 BDAF C/C=C\C=C\C(=O)N1C[C@H](C)N(C)C[C@@H]1C 15120928 DVCNHRTYSUTLOS-VELKPILQSA-N 222.332 1.670 0 1 BDAF Cc1ccc(-c2cn(CCN)c(=O)cn2)cc1 206061931 XOBYUSHOSQYBFB-UHFFFAOYSA-N 229.283 1.177 0 3 BDAF CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 13740716 MBNBZXNACITBKV-UHFFFAOYSA-N 245.330 1.435 0 1 BDAF COC(=O)c1c(F)c(F)c(F)c2c(O)n[nH]c12 102827789 XKTNADMOJGSBAQ-UHFFFAOYSA-N 246.144 1.472 0 1 BDAF C[C@@H]1C(=O)NN=C1c1ccc(-n2ccnc2)cc1 100698270 CUUNRMYFRFXWPI-VIFPVBQESA-N 240.266 1.342 0 1 BDAF CC[C@@]1(c2ccc(N)c(O)c2)CCC(=O)NC1=O 27621736 SVXHPKPQUSGYNH-ZDUSSCGKSA-N 248.282 1.059 0 1 BDAF Cc1ccc([C@H]2C[C@]23NC(=O)N(C)C3=O)cc1 64499273 AJGFJHDLMMUPPN-MFKMUULPSA-N 230.267 1.403 0 1 BDAF CN[C@@H]1CCN(c2cnnc(NCC(C)C)c2)C1 116600496 UDERFTNWMWSEFW-LLVKDONJSA-N 249.362 1.343 0 1 BDAF O[C@H]1C2=C(NCCC2)[C@H]2C[C@H]1[C@H]1CCCCN1C2 2356549799 GCPHYHITYRZJLY-DNVSUFBTSA-N 248.370 1.489 0 1 BDAF CC(=O)O[C@@H]1[C@H]2C(C)=C[C@@H](O)[C@H]1C2(C)C 2356606960 KKGXBHBDAYUXCV-GWOFURMSSA-N 210.273 1.511 0 1 BDAF O=C(O)C=Cc1c[nH]c2c(O)cccc12 2356673634 RXEYXBPLBIZAPS-UHFFFAOYSA-N 203.197 1.971 0 1 BDAF CC[C@@H]1OC(C)(C)O[C@@H]2[C@@H](C)C(=O)O[C@@]12C 2356695647 PNQJVJWMCMKFJT-SREGZZRCSA-N 228.288 1.868 0 1 BDAF CO[C@@H](C)CC(=O)Cc1cc(O)cc(O)c1 2356819798 FFGLOWSEJABRJD-QMMMGPOBSA-N 224.256 1.634 0 1 BDAF NC(=O)c1cc(-c2cncnc2)cc2cc[nH]c12 38302657 CIBNXPOIIAIISL-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF Nc1cc2c(cn1)[C@@H]1C[C@H]3CC[C@H]1N3C2 195238575 KHHRTUOSBBRCOP-WCABBAIRSA-N 201.273 1.498 0 1 BDAF Oc1cc(O)cc(C[C@@H]2CC[C@H](O)O2)c1 95617838 NYNURYJSLOFNTQ-WDEREUQCSA-N 210.229 1.138 0 1 BDAF in-man N[C@H](c1ccsc1)c1nc2ncc[nH]c-2n1 587027903 UGEVEQUOQAQBKW-SSDOTTSWSA-N 231.284 1.414 0 1 BDAF C=C(NC(C)=O)c1nc2c(C)nccc2[nH]1 587203337 LMGMUPRSSBIDEW-UHFFFAOYSA-N 216.244 1.373 0 1 BDAF Cc1cnc2[nH]c([C@H](N)[C@@H](C)F)nc2c1 587122314 CTIGCXCFKHDVMO-HTRCEHHLSA-N 208.240 1.624 0 1 BDAF N[C@@H](N=O)c1cn(Cc2cccc(F)c2)nn1 957650950 HEIXXBAEIWNFOB-JTQLQIEISA-N 235.222 1.189 0 1 BDAF C[C@H](O)[C@@]1(O)C=Cc2cccc(O)c2CO1 13327606 SIGIFLFHWBFSEM-QPUJVOFHSA-N 222.240 1.005 0 1 BDAF CN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21 13492212 KMLJERDDNFAXKC-GFCCVEGCSA-N 234.299 1.954 0 1 BDAF COC(=O)[C@@H]1CCN(C)C[C@@H]1c1cccs1 169335614 ODQJBHMBSNYJQO-ZJUUUORDSA-N 239.340 1.956 0 1 BDAF CCC(=O)c1nnc2ccnn2c1CC 169347822 MFOCJSKXEZMSBG-UHFFFAOYSA-N 204.233 1.279 0 1 BDAF CC1=N[C@](C)([C@H]2C[C@H]3C=C[C@H]2C3=O)COC1=O 105510811 WSIRDTJPPCMRBD-DNJQJEMRSA-N 233.267 1.154 0 1 BDAF COc1cc2[nH]ccc(=O)c2c(O)c1OC 27875878 OEAAUUFXOLSWLI-UHFFFAOYSA-N 221.212 1.251 0 1 BDAF COc1cccc([C@@H]2C[C@H](CO)CN(C)C2)n1 32297577 IGKQRFQWPBYAKH-WDEREUQCSA-N 236.315 1.118 0 1 BDAF COc1cc2cc(C)oc(=O)c2c(O)c1OC 6556622 XSCMXPPEMQECFJ-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF biogenic NC[C@H](NO)c1c[nH]c2ccc(F)cc12 71295355 NKWDOXRKTDAXBH-JTQLQIEISA-N 209.224 1.286 0 1 BDAF CN(C)C[C@H](CO)C(=O)c1ccccc1 40891858 OFOSZWPAIBLVLE-LLVKDONJSA-N 207.273 1.039 0 1 BDAF FC(F)(c1ccccn1)c1nc2cnncc2[nH]1 587089336 AXFWVHQKVOMFLA-UHFFFAOYSA-N 247.208 1.888 0 1 BDAF COc1ccc2nc(-c3csc(O)n3)[nH]c2n1 587017165 JALNXBJLCWTWCW-UHFFFAOYSA-N 248.267 1.796 0 1 BDAF N=c1[nH]c2nc(C3=CCCC3)nc-2c(Cl)[nH]1 586885528 VTLGPFAKTDWMAV-UHFFFAOYSA-N 235.678 1.938 0 1 BDAF CC[C@@H](O)/C=C/C=C\[C@H]1CC=CC(=O)O1 13460994 BYYWZVWSGWORCW-MECPTBGUSA-N 208.257 1.741 0 1 BDAF Cc1cc(=O)c2c(C(=O)O)cc(O)cc2o1 14490879 ZCNVIPLKMDPDHM-UHFFFAOYSA-N 220.180 1.505 0 1 BDAF endogenous,in-man Cc1nnc(SCc2cc(O)n[nH]2)s1 18181392 NMNDHFMJBHNCFJ-UHFFFAOYSA-N 228.302 1.568 0 1 BDAF O=C1CC=C[C@@H]2[C@@H]3CC=CN4C=CC[C@H](CN12)[C@@H]34 2356330418 JTBUMABPZARRGX-COMQUAJESA-N 242.322 1.895 0 1 BDAF CC[C@H](C)[C@H](N)C(=O)NC(CC(C)C)=C(O)O 100387100 ISALBZUWTGDYEQ-WPRPVWTQSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro O=c1cc(N2CCOCC2)oc2c(O)cccc12 26675576 FTTLDYBBQXGKRN-UHFFFAOYSA-N 247.250 1.335 0 1 BDAF COc1ccc(C[C@H](N)C(=O)O)cc1CCF 28889250 DCXUDVNIHHPNTA-JTQLQIEISA-N 241.262 1.162 0 1 BDAF CCOC(=O)[C@H]1[C@@H](C)N1Cc1ccccc1 28530591 QTTGHNQPTOLCIM-RMPUTMTLSA-N 219.284 1.822 0 1 BDAF CC(=O)O[C@@H]1[C@H](O)[C@@]2(C)CC[C@H]1C(C)(C)O2 2356874468 YWJXOHMPDMTNNK-FYLLDIAZSA-N 228.288 1.257 0 1 BDAF CNc1nc(-c2cccnc2)cn2ccnc12 66251236 ROGROPBXNKJFJW-UHFFFAOYSA-N 225.255 1.833 0 1 BDAF O=C1CCc2cc(-n3ccnc3)cc3c2N1CC3 71316176 VZXHTFFUBGXWFE-UHFFFAOYSA-N 239.278 1.708 0 1 BDAF O=C(O)[C@@H]1COC(c2ccc(F)cc2F)=N1 73337019 VBKTYCJITIKMDK-QMMMGPOBSA-N 227.166 1.195 0 1 BDAF O=[N+]([O-])O[C@@H]1C[C@@H]2c3ccccc3[C@@H]1[C@H]2O 195321810 VSCRBMJSUFZPPS-ZNSHCXBVSA-N 221.212 1.209 0 1 BDAF Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1 263620270 BJLAHYUZLVYPAA-UHFFFAOYSA-N 248.307 1.583 0 1 BDAF in-vitro CCOCCOCc1nc2cc(C)cnc2[nH]1 587778991 SNNXYEPZWNPIJH-UHFFFAOYSA-N 235.287 1.819 0 1 BDAF CC1=C[C@@H](O)CC(C)(C)[C@]12CC[C@@](C)(O)O2 15169307 SJZGKFZUNCXEEW-WXHSDQCUSA-N 226.316 1.981 0 1 BDAF endogenous,in-man COc1cccc2c1CC[C@H](NC(C)=O)C2=O 386903 PAPUBGPSOLMXAX-NSHDSACASA-N 233.267 1.329 0 3 BDAF COc1ccc2c(c1)[C@H]1CNC[C@H](C2)C1 101023572 GZIFREAWIVCPFE-MWLCHTKSSA-N 203.285 1.944 0 1 BDAF C[C@@H]1CSC(=O)[C@@H]2Cc3ccccc3N2C1=O 27322378 SUQODBJGRBJMNV-KCJUWKMLSA-N 247.319 1.854 0 1 BDAF Cc1nn(C(C)(C)C)c2ncnc(N)c12 143851986 ZHDZHTWFFPWUPB-UHFFFAOYSA-N 205.265 1.472 0 1 BDAF Cc1cc(F)c2[nH]c(CC(=O)N(C)C)nc2c1 587197425 OQGYRXVIYVQJAH-UHFFFAOYSA-N 235.262 1.641 0 1 BDAF O=c1[nH]c(-c2ccc(F)cc2)ncc1O 146764649 HHDWSURBAYPILZ-UHFFFAOYSA-N 206.176 1.282 0 1 BDAF C[C@@H]1Cc2cc3c(O)nc(O)nc3nc21 587562178 QZERQMZCPLUDJK-SCSAIBSYSA-N 203.201 1.096 0 1 BDAF C[C@H](O)CCCc1cnc2nc(O)nc(O)c2c1 587561677 VCAATCHWXCBKOZ-ZETCQYMHSA-N 249.270 1.140 0 1 BDAF CCC(=O)c1c(O)oc(=O)c(C(=O)CC)c1O 169320201 YROCUOOAEFQNEZ-UHFFFAOYSA-N 240.211 1.236 0 1 BDAF OC[C@@H](O)c1cc(-c2ccsc2)[nH]n1 1857556863 MOFNFDFHQJLPSU-SECBINFHSA-N 210.258 1.164 0 1 BDAF C[C@@H]1CN=C(/C=C(\O)c2cccs2)C(=O)N1 103542529 CJMFXHFJNPPYOA-WVXOVRIESA-N 236.296 1.606 0 1 BDAF Cc1ccc(NC(=O)Nc2nc(O)cn2C)nc1 28570144 IFTHLRJSKDSCQL-UHFFFAOYSA-N 247.258 1.473 0 1 BDAF C[C@H](O)C=C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C 2356377881 OJGKTHCXUFNMIQ-XZUYRWCXSA-N 228.332 1.472 0 1 BDAF CC(=O)OCC(C)=CC[C@@H]1C[C@@H](O)CC[C@H]1O 2356415227 DTHXMJGGCSZXQA-FRRDWIJNSA-N 242.315 1.408 0 1 BDAF COc1ccc2c3c([nH]c2c1)[C@H](C(=O)O)NCC3 28948034 HVXBPEBYKAQAIV-GFCCVEGCSA-N 246.266 1.448 0 1 BDAF CCCCC=CN(O)N[C@H](C)[C@H](C)O 2356848943 PJZRWQULZVFETC-ZJUUUORDSA-N 202.298 1.655 0 1 BDAF O=C(O)[C@@H](Cc1ccc(O)cc1)N1C=CC=CC1 2356864756 VZDGEFYJYOBFJA-CYBMUJFWSA-N 245.278 1.773 0 1 BDAF N=CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 69488538 DKYVRGRBWVCGBN-NSHDSACASA-N 231.255 1.360 0 1 BDAF endogenous,in-vitro Oc1noc(C2CCNCC2)c1-c1cccnc1 36088332 LTSAESFXDBXRGS-UHFFFAOYSA-N 245.282 1.909 0 1 BDAF COc1cc2c(cc1O)CO[C@H](C)C2=O 95562261 XJUAOBWJQWBVMO-ZCFIWIBFSA-N 208.213 1.502 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccc(CO)cc2[nH]1 587122637 FXSXJXOIOPRXLM-LDWIPMOCSA-N 223.251 1.413 0 1 BDAF O=C(O)COCc1nc2cncc(Cl)c2[nH]1 587563954 ZIUUDJFSTSUIBJ-UHFFFAOYSA-N 241.634 1.213 0 1 BDAF COC(OC)[C@H]1NCCc2cc(C)c(F)cc21 962302061 SQNFXVIRYQLBBB-LBPRGKRZSA-N 239.290 1.940 0 1 BDAF N#Cc1nc2c(nc1N)-c1ccccc1C2=O 34984625 RCHPGNATOYICNX-UHFFFAOYSA-N 222.207 1.142 0 1 BDAF CCOC(=O)C1=C(O)C2=C(CCC2)N2CCN=C12 100026016 WFLUXBQEOMYTMQ-UHFFFAOYSA-N 248.282 1.527 0 1 BDAF O=C(O)CC/C=C/[C@@H](CO)CCCCC(=O)O 26384897 DBOXBOQOCRHUKF-XOTMTNNUSA-N 244.287 1.661 0 1 BDAF C[C@@H]1CC[C@H]([C@]2(C)CCC(=O)O2)C[C@@H]1O 2356482577 OIJGATFXKKQLQB-WDCWCFNPSA-N 212.289 1.879 0 1 BDAF CCCC=C1OC(=O)C2=C1CC[C@@H](O)[C@H]2OC 2356654214 XJEUNELMMQEXLN-BXKDBHETSA-N 238.283 1.694 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C 2356734456 PWZNHPDBFAQVDX-HGCLJGPKSA-N 228.332 1.327 0 1 BDAF CC=CCC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356856207 RYNJIMOMAPRLSD-SNVBAGLBSA-N 238.283 1.914 0 1 BDAF CC[C@H](O)[C@H](CO)CC/C=C/OC(C)=O 85486917 KZMAIIYNWRYNIE-BZCKNUJPSA-N 216.277 1.223 0 1 BDAF biogenic,in-vitro N=c1cc[nH]cc1-c1nc2ccc(CO)cc2[nH]1 587250192 XUBCDSARPVCEMA-UHFFFAOYSA-N 240.266 1.530 0 1 BDAF N=c1cc2nc(COC(F)(F)F)[nH]c2c[nH]1 587123769 JRMUVJCAQHFXIJ-UHFFFAOYSA-N 232.165 1.407 0 1 BDAF CC(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248344 NWBHCKJABPVYPJ-CYBMUJFWSA-N 245.282 1.340 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OC)cc2[nH]1 587236152 TUYSZPNRBJHNIB-DTWKUNHWSA-N 245.282 1.421 0 1 BDAF CN1[C@@H]2CC=C(c3cncnc3)[C@H]1CC2 13519615 IEGZJSVYJFWLHN-ZYHUDNBSSA-N 201.273 1.727 0 1 BDAF Cc1ccc(N2C(N)=NC(N)=N[C@H]2C(C)C)cc1 13809237 VZUPZCGJBVZOJK-LLVKDONJSA-N 245.330 1.427 0 1 BDAF CCOC(=O)CC(F)(F)C(=O)c1nc[nH]c1C 13861265 FXEMEAFXRRMQSX-UHFFFAOYSA-N 246.213 1.489 0 1 BDAF C[C@@H](O)Cc1cc(=O)c2c(O)cccc2o1 14455534 BEBIIRLVYJMQOS-SSDOTTSWSA-N 220.224 1.422 0 1 BDAF biogenic,in-vitro Cn1ccc(=O)n2nc(-c3ccccc3)cc12 29461896 UIZDYVYEZDNKCR-UHFFFAOYSA-N 225.251 1.700 0 1 BDAF Cc1ccc(NC(=O)N2CCNC2=O)c(C)c1 226185 JDQROPWQFFSJGR-UHFFFAOYSA-N 233.271 1.861 0 1 BDAF CC(C)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 4103984 RJVDGBPUJARLGF-NXEZZACHSA-N 207.273 1.594 0 1 BDAF COc1ccc2c(c1)CNCC[C@@H]1COC(=O)N21 2356390548 GJARRFQHLQAMAL-SNVBAGLBSA-N 248.282 1.514 0 1 BDAF COc1ccc(CCCNC(C)=O)cc1F 1857566615 YRAQXUSPBHYZMV-UHFFFAOYSA-N 225.263 1.903 0 1 BDAF CCSC(=S)NCC/C=C/[S@@](C)=O 1857654387 RXRGOAOSACWLPT-VUDGCMKMSA-N 237.415 1.896 0 1 BDAF Cc1nc(N)ccc1C[C@H](C(=O)O)c1cnc[nH]1 26264139 XGTNBKDLXCKTDY-VIFPVBQESA-N 246.270 1.106 0 1 BDAF BC(C)(C)OC(C)(C)[C@@H](C)OBr 2356707240 MUWGRBAYMOPTFW-ZCFIWIBFSA-N 236.946 1.866 0 1 BDAF CC=C(C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H]1C 2356717499 TXJOTIFCEKOXSM-LPEHRKFASA-N 212.289 1.901 0 1 BDAF CC(=O)c1ccccc1O[C@H](C)C1=NCCN1 73312444 LHYRGWVECGKEOM-SNVBAGLBSA-N 232.283 1.658 0 1 BDAF CN1C(=O)C[C@H](c2ccccc2)n2ncnc21 72178502 MVFKVQVRNHCAMU-SNVBAGLBSA-N 228.255 1.234 0 1 BDAF CCCc1nc2nc(N)nc(N)c2cc1CC 230567813 TVBCYLXXCFCTBA-UHFFFAOYSA-N 231.303 1.704 0 1 BDAF O=Cc1cc(O)cc(-c2ccccn2)n1 584904694 FFOWHRKNAPHKGV-UHFFFAOYSA-N 200.197 1.662 0 1 BDAF in-vitro CN1CCc2cn(C)nc2[C@@]12CCOC2(C)C 963954052 GFYWUAVGALDUHJ-CYBMUJFWSA-N 235.331 1.302 0 1 BDAF CCC(CC)n1c(O)nc2ncc(C#N)nc21 114955730 BWMYZRWUZRHUKK-UHFFFAOYSA-N 231.259 1.765 0 1 BDAF O=C1C=CC[C@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34 5282959 AAGFPTSOPGCENQ-SFDCQRBFSA-N 246.354 1.648 0 1 BDAF biogenic,in-vitro CC1(C)C[C@H]2[C@@H](C1)C(=O)[C@H](O)[C@]1(CO)C[C@]21C 15105227 LKWOQLJTZSWEKE-YHSMRFHHSA-N 238.327 1.371 0 1 BDAF CC(C)CCNC(=O)Nc1ncnc2[nH]ncc12 169338988 YCKUNFXBNWCIDZ-UHFFFAOYSA-N 248.290 1.521 0 1 BDAF Cn1cc(-c2cn(C)c(=O)c3ccccc23)cn1 1240295336 PELCLDYRTUKFAD-UHFFFAOYSA-N 239.278 1.939 0 1 BDAF O=C(O)CCCn1c(=O)cc(O)c2ccccc21 104656431 VGZQWGSZJSKEEQ-UHFFFAOYSA-N 247.250 1.572 0 1 BDAF C[C@H](O)CC[C@@H]1[C@H](C)[C@@H](O)[C@H](O)CC1(C)C 2356494060 QKVSBEFUISYFKH-PREPNJAASA-N 230.348 1.551 0 1 BDAF CC[C@@H](O)C=CC=C[C@H]1CC=CC(=O)O1 2356619341 BYYWZVWSGWORCW-MNOVXSKESA-N 208.257 1.741 0 1 BDAF Nc1cc(-c2ccccc2)nc2c1C(=O)NCC2 116989535 ZCZIXDVPZOGIBE-UHFFFAOYSA-N 239.278 1.617 0 1 BDAF CCN(C)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 29127666 LRQFAGSCSIOKKB-TZMCWYRMSA-N 232.327 1.381 0 1 BDAF O=C(O)c1c(F)ccc2c1OB(O)[C@H]1C[C@@H]21 1911583531 KOHUFVUIYUCFNG-WDSKDSINSA-N 221.980 1.254 0 1 BDAF COc1c(O)cc2oc(C)cc(=O)c2c1O 43070048 WXEVCWAPVMCHML-UHFFFAOYSA-N 222.196 1.521 0 1 BDAF in-vitro CC[C@@]1(C)C[C@H]1c1nc2cnnc(O)c2[nH]1 586890141 NJFNLJFNTVNUER-KGFZYKRKSA-N 218.260 1.962 0 1 BDAF CC(C)C[C@H](O)c1nc2cc(N)c(N)cc2[nH]1 586902147 ZSPICPGOLJHYKL-NSHDSACASA-N 234.303 1.807 0 1 BDAF C[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587562177 QZERQMZCPLUDJK-BYPYZUCNSA-N 203.201 1.096 0 1 BDAF C[C@@H](Cc1nc2cc3cn[nH]c3cc2[nH]1)N(C)C 587192466 UJBMWGOXJFFNRR-QMMMGPOBSA-N 243.314 1.932 0 1 BDAF Cc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1 1857580646 NZBQFJZZPNJETE-OJAKKHQRSA-N 221.300 1.092 0 1 BDAF C[C@@H](Cn1cc(Cl)cn1)[C@H](N)N=O 957595812 VTQXEAPATKJQSC-CAHLUQPWSA-N 202.645 1.224 0 1 BDAF COCCCCCCNC(=O)c1ccnn1C 1772586457 SYHSQMRMVDSBOG-UHFFFAOYSA-N 239.319 1.357 0 1 BDAF CNC(=O)Cn1cccc1C(=O)c1ccccc1 5142399 RCEYWZRWHUTPHO-UHFFFAOYSA-N 242.278 1.465 0 1 BDAF COCC[C@@H]1C(=O)NN(c2ccccc2)[C@H]1C 13821647 UUUUAPAAJAPXRS-JQWIXIFHSA-N 234.299 1.579 0 1 BDAF Cc1[nH]c(C)c(C(=O)O[C@H]2CCN(C)C2)c1C 169317116 BEMNTIWUSPINQW-NSHDSACASA-N 236.315 1.801 0 1 BDAF Nc1ccc2c(n1)CN1[C@@H]3CC[C@@H]1[C@@H]2C3 169363473 PTSRYEVYUSKFFL-BCMRRPTOSA-N 201.273 1.498 0 1 BDAF COC(=O)[C@H]1O[C@H]1CCCc1ccccc1 40639564 CZNMTYQSNGSMFE-RYUDHWBXSA-N 220.268 1.950 0 1 BDAF CC1(CCC[C@]2(C)CCNC2=O)OCCO1 1638812 SJFLALIFOJQCGU-LLVKDONJSA-N 227.304 1.446 0 1 BDAF C/C=C(\NC(=O)C1C(C)(C)C1(C)C)C(=O)O 26024143 ZNWXIJDWOMCHRG-SREVYHEPSA-N 225.288 1.773 0 1 BDAF Nc1cc(-c2ccc3c(N)[nH]nc3c2)ccn1 66123849 ZGGQWYNAIUGBBN-UHFFFAOYSA-N 225.255 1.789 0 1 BDAF C[C@@H](Cc1cnccn1)NC(=O)[C@H]1CC=CCC1 20119406 UFDFIQSTWKRLHC-RYUDHWBXSA-N 245.326 1.880 0 1 BDAF CC=C(C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C 2356717497 TXJOTIFCEKOXSM-GUBZILKMSA-N 212.289 1.901 0 1 BDAF CC(C)Nc1ccc(Cl)cc1S(N)(=O)=O 40894108 GQLNZSKBPXCQAD-UHFFFAOYSA-N 248.735 1.808 0 1 BDAF Nc1ccc(-c2csc(=O)[nH]2)cc1O 95602201 LGGXIDBPBIZGAR-UHFFFAOYSA-N 208.242 1.391 0 1 BDAF CN(CCO)Cc1cc2c3c(cccc3n1)CC2 587212338 GLVLMCZFFYMVLI-UHFFFAOYSA-N 242.322 1.758 0 1 BDAF Fc1ccc2c(c1)-c1cc(n(C3=NCCN3)n1)O2 587875197 HMYJBVKKAAYFEU-UHFFFAOYSA-N 244.229 1.602 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(=N)[nH]cc2[nH]1 586908061 IYKANCQBNMUVCU-ZCFIWIBFSA-N 246.270 1.180 0 1 BDAF N=C(N)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587246245 FFTOGEURXQKBHX-DTWKUNHWSA-N 243.314 1.442 0 1 BDAF Cc1nccnc1/C=C/C(=O)N1CCC=CC1=O 1857643608 YBNYXGWLXVVFQA-AATRIKPKSA-N 243.266 1.113 0 1 BDAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(C)=O)c1ccccc1 5976404 PZTIUKDBGQMCKA-UPJWGTAASA-N 247.294 1.673 0 1 BDAF Oc1cc(O)c2c(c1)[C@@H]1CCCN[C@@H]1CC2 29566450 RTZCGMQBIRBCHE-JOYOIKCWSA-N 219.284 1.880 0 1 BDAF CCc1ccc([C@@](C)(O)[C@H](O)CC)oc1=O 2356326235 VNKYTWPVKUBULZ-SKDRFNHKSA-N 226.272 1.181 0 1 BDAF Cn1c(=O)c(-c2ccccc2)nc2cncnc21 4238582 JPYUNYWPVCMYGP-UHFFFAOYSA-N 238.250 1.391 0 1 BDAF CC1=N[C@@](C)([C@H]2C[C@@H]3C=C[C@@H]2C3=O)COC1=O 102957607 WSIRDTJPPCMRBD-AVWBDOJWSA-N 233.267 1.154 0 1 BDAF Fc1ccc(-[n+]2c[nH]c3ncncc32)cc1 100994917 MEXAWYGXLWOZHD-UHFFFAOYSA-O 215.211 1.374 0 1 BDAF Cn1cnc2c(ncn2Cc2ccccc2)c1=O 25975607 LRDLWGJDBUZYGD-UHFFFAOYSA-N 240.266 1.178 0 1 BDAF Cc1nc2c([nH]1)C(=O)N1CCN=C1N2CC(C)C 28221095 VLHCXERQOBXMSS-UHFFFAOYSA-N 247.302 1.006 0 1 BDAF CC(C)(O)CCCCC[C@]1(O)C=CC(=O)O1 2356795459 MBGJLOZYYTZCFH-GFCCVEGCSA-N 228.288 1.509 0 1 BDAF O=C(O)c1[nH]nc2c1C[C@@H](c1ccccc1)C2 36478628 IARYZYADYJGHHA-SECBINFHSA-N 228.251 1.990 0 1 BDAF C/C=C/C=c1nc(O)c(=CCCCCC)nc1O 253917837 OKORZRVYEVCGMK-BSZNYAIASA-N 248.326 1.605 0 1 BDAF CCCn1c(=O)c2cccnc2n(CCC)c1=O 299840053 VFIFWXIQCFAUJZ-UHFFFAOYSA-N 247.298 1.378 0 1 BDAF CCOC(=O)Cc1ccc2nc(CCO)[nH]c2c1 586894677 QKZCHGVOXZEKAS-UHFFFAOYSA-N 248.282 1.203 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CO)O2 587403314 GHUBNYHSYPIDJP-GFCCVEGCSA-N 221.256 1.293 0 1 BDAF N[C@@H](N=O)c1ccc(C(F)(F)F)cn1 957627742 PJFHZSLPTJKTAJ-LURJTMIESA-N 205.139 1.824 0 1 BDAF CCCCC/C=C(\O)C(=O)NCC(=O)O 1561528220 OVNXMWZTBQQPDY-VURMDHGXSA-N 215.249 1.209 0 1 BDAF CCC1(CC)SC(NC(C)=O)=NN1C(C)=O 1857775301 WSLDUSCDNPSPRD-UHFFFAOYSA-N 243.332 1.505 0 1 BDAF COC(=O)c1ccc(OCC[C@@H](C)CO)cc1 1772644456 SKRRIGZKDYJGIV-SNVBAGLBSA-N 238.283 1.871 0 1 BDAF Nc1ncnc2oc(-c3cccs3)nc12 1857773 FBHADBCNRPEORK-UHFFFAOYSA-N 218.241 1.929 0 1 BDAF Cc1cc(O)nc(-n2nc3c(c2O)CCCC3)n1 101709579 NPHLOKKMWDQHKG-UHFFFAOYSA-N 246.270 1.261 0 1 BDAF CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101111643 VLAWGFXVZJGSQT-APPZFPTMSA-N 244.216 1.263 0 1 BDAF CC(=O)n1c(=O)oc2c3ncccc3ccc21 28249426 BDPCIZQRRMXTRK-UHFFFAOYSA-N 228.207 1.803 0 1 BDAF CC(=O)[C@@H]1[C@@H](c2ccccc2)OC=C[C@H]1O 27179107 RACPWKCQWHNSNY-FRRDWIJNSA-N 218.252 1.838 0 1 BDAF CC(C)C[C@H](N)C(=O)N1CCCC1=C(O)O 69487360 UDUJIVOIWBSQAG-QMMMGPOBSA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro COc1ccc2c(c1)N(C)[C@@H]1[C@@H](C)NCC[C@H]21 519158 AJIJUGAQRBRAJB-GAJTVXKRSA-N 232.327 1.979 0 1 BDAF biogenic COc1cccc2c1CCc1nc(N)nc(N)c1-2 32062531 DVILESGKDWDVHA-UHFFFAOYSA-N 242.282 1.415 0 1 BDAF CCCCC[C@H]1CC[C@@H](O)[C@H](O)[C@H]1CO 473179359 FPJYQCKSJAZYNR-NNYUYHANSA-N 216.321 1.307 0 1 BDAF N=c1[nH]ccc2nc(C(F)(F)C(F)F)[nH]c12 587089431 RFMWNEQDAACQBO-UHFFFAOYSA-N 234.156 1.727 0 1 BDAF COc1nccc2nc([C@](C)(O)C(C)C)[nH]c12 586887915 JTTUPZVDTPDJNE-GFCCVEGCSA-N 235.287 1.830 0 1 BDAF N[C@H](CCCc1ccccc1C(=O)O)C(=O)O 169307276 CXFUXDHRXUFBFW-SNVBAGLBSA-N 237.255 1.119 0 1 BDAF Cc1ccnc2c1CCNC21CCC(=O)CC1 963078065 WPOYMMXNFJQCBJ-UHFFFAOYSA-N 230.311 1.874 0 1 BDAF C[C@H]1CN(C(=O)OCc2ccccc2)O[C@@H]1O 1857591329 TXWYZZHOYUOABX-ONGXEEELSA-N 237.255 1.525 0 1 BDAF Nc1nc(N)c2c(n1)N[C@@H](c1ccccc1)CN2 13474458 IZJDAHCBVJUGIG-MRVPVSSYSA-N 242.286 1.220 0 1 BDAF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C=O 2491315 QASAPXQTIPKIPB-TZMCWYRMSA-N 230.311 1.759 0 1 BDAF Nc1scn[n+]1Cc1cccc2cccnc12 3175069 DASXKAOLGAQHPW-UHFFFAOYSA-O 243.315 1.609 0 3 BDAF COc1cc(Cc2cccc(O)c2)oc(=O)c1 2356364531 XYDXKLHQMFAOHH-UHFFFAOYSA-N 232.235 1.945 0 1 BDAF Cc1cc2c(s1)N=C1NC(=O)[C@@H](C)N1C2 27208097 RVWZJSXOSGIMJZ-ZCFIWIBFSA-N 221.285 1.378 0 1 BDAF CCn1c(=O)c2ccc(Cl)cc2n2cnnc12 26188066 NTVDVNGIHMLBIN-UHFFFAOYSA-N 248.673 1.718 0 1 BDAF C[C@@H](Oc1ccc(Cn2ccnc2)cc1)C(=O)O 36242033 NWCMVIZBXFTGLL-SNVBAGLBSA-N 246.266 1.783 0 1 BDAF COC(=O)C1=Cc2ccc(OC)cc2OC(=O)C1 1911583770 WAAJRGDCTPVMQO-UHFFFAOYSA-N 248.234 1.561 0 1 BDAF O=Cc1ccc(OCCO[N+](=O)[O-])cc1 40953167 QMESOCYZTQLZLL-UHFFFAOYSA-N 211.173 1.086 0 1 BDAF S=C1N[C@H](Cc2ccccc2)N2CCCCN12 96921413 CBRGTYWTVSEUDW-LBPRGKRZSA-N 247.367 1.756 0 1 BDAF CC(C)Cc1cc(OC(=O)N(C)C)no1 299860690 GYTGKXRVKMDXLO-UHFFFAOYSA-N 212.249 1.934 0 1 BDAF OCc1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586908490 BNXHQOGCZHHBRH-JTQLQIEISA-N 248.282 1.013 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc(Cl)ncc2[nH]1 587121997 BAELXFUGBIBSEN-VHWMUFPASA-N 228.658 1.969 0 1 BDAF OC[C@H](O)c1cc(-c2ccsc2)[nH]n1 1857556864 MOFNFDFHQJLPSU-VIFPVBQESA-N 210.258 1.164 0 1 BDAF O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 1318586 ZSBXGIUJOOQZMP-RGCMKSIDSA-N 248.370 1.872 0 1 BDAF Nc1nc(OCC2=CCCC2)c2nc[nH]c2n1 12354763 BSCBVJDZICZHJY-UHFFFAOYSA-N 231.259 1.424 0 1 BDAF Clc1nccnc1[C@H]1CN2CCC1CC2 13743093 LDYJZDYHQCHYAH-VIFPVBQESA-N 223.707 1.939 0 1 BDAF BrC1=NO[C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]12 169347063 HPVKYWVVQJQEGX-BNHYGAARSA-N 231.093 1.234 0 1 BDAF Cc1cc(=O)n(-c2ccccc2)c(=O)o1 1616789 OJSWDXACASGXDW-UHFFFAOYSA-N 203.197 1.099 0 1 BDAF O=c1c2cccnc2n2n1Cc1ccccc1C2 1645543 QBLRZVRJSJMVQN-UHFFFAOYSA-N 237.262 1.608 0 1 BDAF CC(C)c1cc(C(C)C)[n+]([O-])c(N)c1C(=O)O 103252609 OZTBMPOSCIUMQP-UHFFFAOYSA-N 238.287 1.847 0 1 BDAF CNC(=S)Nc1nc2cc([N+]#N)ccc2[nH]1 26574138 FJIGMVHHQPBBGO-UHFFFAOYSA-O 233.280 1.964 0 1 BDAF COC(=O)C=COc1ccc(OC)cc1 2356627186 ZPFZMDRWOVVIJW-UHFFFAOYSA-N 208.213 1.761 0 1 BDAF C[C@@H]1OC(=O)c2c(ccc(Cl)c2O)[C@@H]1O 2356730417 FHGHJJYPQAOONX-RNHFCUEFSA-N 228.631 1.638 0 1 BDAF COc1cc(C(=O)N(C)C)nn1-c1ccccc1 33825080 QCZOFCZSRQWFTA-UHFFFAOYSA-N 245.282 1.583 0 1 BDAF c1cnc2[nH]c(CCOCC3CC3)nc2c1 587783434 RCYSCACTOQNWIM-UHFFFAOYSA-N 217.272 1.927 0 1 BDAF OCc1cc(O)cc(-c2ccccn2)n1 149318260 HKHZGZONLACWBE-UHFFFAOYSA-N 202.213 1.342 0 1 BDAF in-vitro C=C(NC(C)=O)c1nc2ccnc(OC)c2[nH]1 587203338 LMVYIOYSCQLZKB-UHFFFAOYSA-N 232.243 1.073 0 1 BDAF OCC[C@H]1c2ccccc2-n2nncc21 1857621135 SAOSFGTYBZVMAF-VIFPVBQESA-N 201.229 1.095 0 1 BDAF CC1=[N+]([O-])c2ccccc2[N+](=O)C1=CN(C)O 1857743086 LWNXOMBNDWALNE-UHFFFAOYSA-N 234.235 1.876 0 1 BDAF CO[P@]1(=O)OCc2cnccc2O1 13003694 BWQQLEVQSRJTEZ-CYBMUJFWSA-N 201.118 1.745 0 1 BDAF C/C=C\Oc1cncc(N2CCCNCC2)c1 13703915 GQUWFILFBVDMRP-WAPJZHGLSA-N 233.315 1.794 0 1 BDAF COc1cc(O)c2c(=O)cc(C)oc2c1OC 14814608 ORWCVNGFNATXCY-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF biogenic,in-vitro Nc1nc(-c2ccccc2)c2ccnc(O)c2n1 169327239 BAPOGBULACYTIT-UHFFFAOYSA-N 238.250 1.980 0 1 BDAF O=C(CC1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1 103243635 YCWWUOSIIVXXNR-BETUJISGSA-N 236.359 1.635 0 1 BDAF O=C(O)[C@@H](C[C@@H]1CCCNCC1)c1c[nH]cn1 26259784 INJCJHZOMQZWIL-ZJUUUORDSA-N 237.303 1.358 0 1 BDAF C[C@@]1(C(=O)O)CCN1C(=O)/C=C/c1ccccc1 61908707 FCWVKXNSEQZCJU-NPQIQWPPSA-N 245.278 1.775 0 3 BDAF CC[C@@H]1CCc2occ(COC)c(=O)c2[C@@H]1O 2356728010 WQNHLSNFCSLZQY-PRHODGIISA-N 238.283 1.792 0 1 BDAF COCc1cc(C)c(O)c2c1COC2=O 2356826897 HLFZJDRFPRVQJQ-UHFFFAOYSA-N 208.213 1.517 0 1 BDAF CC(C)C[C@H](O)c1nc2c(N)ccnc2[nH]1 586900306 DHINYYAFTLCGNM-QMMMGPOBSA-N 220.276 1.620 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCNC1)O2 587398821 FJWWIJVSJCFTAG-CYBMUJFWSA-N 232.283 1.275 0 1 BDAF CC(C)=C1C=C(C(=O)O)n2ncc(C)c2N1 958004534 QFNLRTIUCBBSKR-UHFFFAOYSA-N 219.244 1.836 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@@H]1C=CC=N[C@H]1C2=O 1857548173 CLOOGDWFLGLSCM-PSASIEDQSA-N 226.235 1.394 0 1 BDAF CSC[C@H](NC(C)=O)C(=O)OC(C)(C)C 1857653183 NDBZPDHAJIAQBB-QMMMGPOBSA-N 233.333 1.196 0 1 BDAF CCOc1ccc(-n2c(N)nsc2=N)cc1 101623388 LLVMPSGLCNIILV-UHFFFAOYSA-N 236.300 1.394 0 1 BDAF CCOC(=O)c1c(-c2ccco2)nc(=O)[nH]c1C 103243127 ZQKLNEFLIOTAGO-UHFFFAOYSA-N 248.238 1.515 0 1 BDAF Cc1noc([C@@H]2C[C@H]3CCCN(C3)C2)n1 26664596 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0 1 BDAF O=C1C[C@H]2CCC(=O)[C@@H]2C/C=C\CCO1 5132067 DINQMNROFIPFOH-BSANDHCLSA-N 208.257 1.865 0 1 BDAF endogenous,in-man CN1[C@H]2CC[C@@H]1CN(c1ccnnc1)CC2 13519627 WDVGXWCRUNFCBQ-CMPLNLGQSA-N 218.304 1.150 0 1 BDAF N#CN1CC[C@H](NC(=O)OCc2ccccc2)C1 13529453 YRVGOKKZUPVDNC-LBPRGKRZSA-N 245.282 1.468 0 1 BDAF COc1ccc2c(c1)N(C)[C@@H]1[C@H](C)NCC[C@@H]21 6792340 AJIJUGAQRBRAJB-DUFXMDAXSA-N 232.327 1.979 0 1 BDAF biogenic Cc1ccc(OCC[P@@H](=O)O)cc1 53683814 SATOOOGJLDLPLZ-UHFFFAOYSA-N 200.174 1.841 0 1 BDAF in-vivo NS(=O)(=O)OC[C@]12CCC[C@H]1[C@@H]1C[C@@H]1CC2 28764294 RIIDOPRURIKWRJ-ZRUFSTJUSA-N 245.344 1.423 0 1 BDAF CCc1cncc([C@@H]2CN3CC[C@@H]2C3)n1 26821446 IWRPWPBGAJHHHO-MWLCHTKSSA-N 203.289 1.458 0 1 BDAF CN1C(=O)CC[C@@]1(O)c1cccc(Cl)c1 26847759 DSWHUSOOSLOXMO-LLVKDONJSA-N 225.675 1.737 0 1 BDAF NC(=O)[C@](O)(c1ccccc1)C(F)(F)Cl 26500626 PGXZDQJQSPGUAR-MRVPVSSYSA-N 235.617 1.191 0 1 BDAF Cc1ccc2c(c1)[C@H]1CN(CCO)CC[C@@H]1N2 39242248 BCSLYISJNPTERC-OCCSQVGLSA-N 232.327 1.571 0 1 BDAF O=C1c2nccnc2C2=N[C@H]3CCCC[C@H]3N12 49067173 OAPIJKOIFWSOJG-JGVFFNPUSA-N 228.255 1.004 0 1 BDAF COC1=C[C@H]([C@@H](O)/C=C/C(C)C)OC1=O 82047604 VOYDDLWAYRGPSQ-HYNBTVFTSA-N 212.245 1.015 0 1 BDAF Cc1ncc(Cc2csc(CO)c2C)c(N)n1 222200473 VSVAVXXKHNOXGR-UHFFFAOYSA-N 249.339 1.820 0 1 BDAF N=c1cc2nc(-c3cncc(F)c3)[nH]c2c[nH]1 587177121 QEYNEURRDKEOEG-UHFFFAOYSA-N 229.218 1.572 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc(C(=O)O)c(F)cc2[nH]1 587246134 DMSZOUZOXVWZIN-XNCJUZBTSA-N 249.245 1.605 0 1 BDAF COC(=O)C1=C[C@@H]2CCC[C@@]1(O)[C@@H](C(C)=O)C2 5883851 SNDQMKAHNIJHJE-GIPNMCIBSA-N 238.283 1.226 0 1 BDAF CCCc1cnc2c(N3CCNCC3)nccn12 11422391 PHQAAXPSTYXWSC-UHFFFAOYSA-N 245.330 1.091 0 1 BDAF C[n+]1cc2[nH]c3ccccc3c2cc1C(=O)O 13383322 SBBAFANGKJSOIR-UHFFFAOYSA-O 227.243 1.844 0 1 BDAF Cc1cc2c(c(C)c1CCO)C[C@@](C)(CO)C2 14516119 NEZGFHNMFLQZSV-HNNXBMFYSA-N 234.339 1.935 0 1 BDAF Cc1nc2[nH]c(=O)[nH]c2cc1Cc1ccncc1 13733724 UUPCQPMYJXWUBA-UHFFFAOYSA-N 240.266 1.545 0 1 BDAF N[C@@]12CC[C@@H](CO)C[C@@H]1Cc1ccccc12 13825994 KAXOWBMDDVCDCG-QKCSRTOESA-N 217.312 1.805 0 1 BDAF CSC1=NCCN1C(=O)Cc1cccs1 4119759 IVRRREQIUMPWKP-UHFFFAOYSA-N 240.353 1.852 0 3 BDAF CC[C@@H](C)C(=O)OCN1C=CN(C)/C1=C\N=O 38175287 CIXRCKUDNVQKFX-YIXGCBLDSA-N 239.275 1.817 0 1 BDAF CN1[C@H]2CC[C@H]1CN(c1cncnc1)CC2 253694729 LBTLHVWUTXXMNI-QWRGUYRKSA-N 218.304 1.150 0 1 BDAF C[C@H](CCc1nc2cnncc2[nH]1)CC(=O)O 587963363 UIGUGKXELJCVBZ-SSDOTTSWSA-N 234.259 1.396 0 1 BDAF COCC(=O)Cc1nc2cc(C)cnc2[nH]1 587563996 ZTYHVQGWLFTECL-UHFFFAOYSA-N 219.244 1.024 0 1 BDAF CCN(C(C)=O)[C@@H](C)C(=O)NCc1ccccc1 26720600 YOOSSIIZPJTWMI-NSHDSACASA-N 248.326 1.560 0 1 BDAF O=[N+]([O-])/C=C1\NCCCCN1Cc1ccccc1 103208583 ZZRBBBLEINLRRH-ACCUITESSA-N 247.298 1.948 0 1 BDAF CCn1c(-c2ccco2)nc2c(N)ncnc21 103272047 SUGBMFVITGLGIX-UHFFFAOYSA-N 229.243 1.688 0 1 BDAF Oc1nc2nonc2nc1-c1ccc(F)cc1 26849603 HASPQGVBCUOGBX-UHFFFAOYSA-N 232.174 1.525 0 1 BDAF Clc1ncccc1OC[C@@H]1C[C@@H]2C[C@@H]2N1 149211521 YMXSEXVSDUSENY-VGMNWLOBSA-N 224.691 1.864 0 1 BDAF O=C(NC1CC1)C1[C@@H]2[C@@H]1[C@@H]1C3CC4[C@@H]([C@@H]32)[C@@H]41 195489307 XUHHGPGOEJXCPW-HBCPODFCSA-N 215.296 1.269 0 1 BDAF C[C@H]1CCC[C@@]2(CC[C@@H](CCO)O2)O1 238764731 KKJHWEMHHKNDAU-GARJFASQSA-N 200.278 1.833 0 1 BDAF O=C1CC2=CC[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN13 95884222 WIZZYKKFXRFBKY-MDZLAQPJSA-N 219.284 1.629 0 1 BDAF CCC(=O)NC[C@H]1CCc2c(cccc2OC)N1 473114995 QGXRPLHELMEDTK-SNVBAGLBSA-N 248.326 1.948 0 1 BDAF C[C@H](F)[C@H](N)c1nc2ccnc(Cl)c2[nH]1 587122367 DVBNEPCARUVURO-NJGYIYPDSA-N 228.658 1.969 0 1 BDAF CC[C@]1(C)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 586887152 FFOPZQVNEKUSMD-BLTYZCFWSA-N 234.259 1.668 0 1 BDAF CC(C)(C)[C@H](N)c1nc2c(N)ccnc2[nH]1 587258796 LBDAOTHDUOYXCC-MRVPVSSYSA-N 219.292 1.586 0 1 BDAF Cc1c(Oc2cccc(C=O)c2)no[n+]1[O-] 1772590054 JOHAILWRZGVQTE-UHFFFAOYSA-N 220.184 1.221 0 1 BDAF O=C1CCC=C2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3 14959385 GSQQGCZVTAUICD-AVGNSLFASA-N 246.354 1.997 0 1 BDAF CC=Cc1ccc(O)c2c1C(=O)[C@](C)(O)O2 2356433747 SVQLGEIJJVYXML-GFCCVEGCSA-N 220.224 1.709 0 1 BDAF CCC[C@H](O)CC=C[C@@H](O)CCCC(=O)O 2356392564 GQSGRFRXNNYHRR-WDEREUQCSA-N 230.304 1.710 0 1 BDAF NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101112263 GRVJVJVPCYMSQQ-SVRRBLITSA-N 230.189 1.002 0 1 BDAF CC(=O)CCCCC(=CCC(=O)O)C(=O)O 2356623653 ZVMSPBRNCJKZRT-UHFFFAOYSA-N 228.244 1.622 0 1 BDAF CCOC(=O)/C=C/c1ccc(O)c(C(N)=O)c1 29407807 VESCNHCXCVIHEN-GQCTYLIASA-N 235.239 1.067 0 1 BDAF C[C@H](O)[C@@H](C)CCCCC[C@@]1(O)C=CC(=O)O1 2356804608 ZHLHWTQFJYXWBZ-GVXVVHGQSA-N 242.315 1.755 0 1 BDAF CN(C)C(=S)SCC1=CCOC1=O 71420794 BLZBEMVDQAUNJP-UHFFFAOYSA-N 217.315 1.049 0 1 BDAF COc1cc(C)nn1-c1nc(C)cc(C)n1 39283243 BDCIJTFPYXZZKM-UHFFFAOYSA-N 218.260 1.596 0 1 BDAF COC(=O)C1=C(c2cccn2C)C[C@@H]2CC[C@H]1O2 84602013 HDQQOCQTLVPRHR-JOYOIKCWSA-N 247.294 1.903 0 1 BDAF Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc[nH]1 40864282 SDRHLBFXRQVCNI-POHAHGRESA-N 242.234 1.680 0 1 BDAF Cc1cc2[nH]c(COCC(=O)O)nc2c(C)n1 587563516 SCSLZMLCZSAHIL-UHFFFAOYSA-N 235.243 1.176 0 1 BDAF CCNC(=O)CCc1nc2ccc(F)cc2[nH]1 587230141 HZWFHCUNNMSJPE-UHFFFAOYSA-N 235.262 1.771 0 1 BDAF O=C1[C@H]2CC[C@@H]2C(=O)N1CCc1ccccn1 1857761369 HYNIFAUYAGTNOW-QWRGUYRKSA-N 230.267 1.019 0 1 BDAF CCCCN1C(N)=NC[C@H]1Cc1ccc(O)cc1 13662115 BEPNRMIEWCGLCQ-GFCCVEGCSA-N 247.342 1.734 0 3 BDAF Cc1cccc(N2C[C@@H](C)N(O)C(=O)N2)c1 13759130 DIDUJYFBKOWCHQ-SECBINFHSA-N 221.260 1.519 0 1 BDAF COC(=O)[C@H]1[C@H](C)OC(=O)N[C@@H]1c1ccccc1 13783105 YKGSFWJBAXDIPM-INTQDDNPSA-N 249.266 1.645 0 1 BDAF Cc1cc2c(c(C)c1CC(=O)O)C(=O)[C@@H](C)[C@H]2O 14682748 ZWVALTAMWNHXRM-ISVAXAHUSA-N 248.278 1.796 0 1 BDAF CC(C)N1C(=O)CC[C@H]1C(=O)NC1CCCC1 218313 FEMRMDZVGXGBTC-NSHDSACASA-N 238.331 1.445 0 3 BDAF C/C=C(\NC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)O 100758540 SWGMLGXCHFCRAX-NSOGJIJCSA-N 237.299 1.917 0 1 BDAF CCc1nnn(C23C[C@H]4C[C@H](CC(N)(C4)C2)C3)n1 45355227 JWJYNKWPROBZEP-ASZHBFLOSA-N 247.346 1.242 0 1 BDAF COc1ccc2ccc3nc(CO)cn3c2c1 40465224 QRNBSUQWJPGMCR-UHFFFAOYSA-N 228.251 1.988 0 1 BDAF Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C 137478251 PKJUZOJUVBVBRY-UHFFFAOYSA-N 229.239 1.924 0 1 BDAF COc1cc2c(cc1O)C(=O)[C@@H](C)OC2 95560706 LEZYOZBPNJVPPY-ZCFIWIBFSA-N 208.213 1.502 0 1 BDAF CCCCCCOCCOC(=O)[C@H](O)CC 95572833 UAWHEBJRSITOJF-LLVKDONJSA-N 232.320 1.897 0 1 BDAF CC(=O)NCCCCCn1cccc1C=O 299821921 CLLYRLUARGJELS-UHFFFAOYSA-N 222.288 1.607 0 1 BDAF COC(=O)/C=C/c1cc2ccccc2c(=O)o1 653794498 IUVQSSKMLXIAHW-VOTSOKGWSA-N 230.219 1.979 0 1 BDAF Oc1nncc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587966918 IKYYPMXQMONORC-XLPZGREQSA-N 228.255 1.738 0 1 BDAF CC(C)[C@@](C)(O)c1nc2ccc(CO)cc2[nH]1 586886211 FKUCZQJTRNJJKY-CYBMUJFWSA-N 234.299 1.919 0 1 BDAF c1ncc2nc(CCOCC3CC3)[nH]c2n1 587783510 UEXORMCCCIFEJH-UHFFFAOYSA-N 218.260 1.322 0 1 BDAF O=C(O)/C=C/C=C/c1nc2ccncc2[nH]1 587966344 BLNBNJKPKRBSFY-ZPUQHVIOSA-N 215.212 1.612 0 1 BDAF CN1CC[C@H]2OC(=O)c3ccccc3[C@@H]2C1 169320070 PDPLBVIQNAZCAX-NWDGAFQWSA-N 217.268 1.645 0 1 BDAF COCc1ccc(C=O)n1[C@@H](C)C(=O)OC 205551977 KTCGWAKQZYUTDD-QMMMGPOBSA-N 225.244 1.181 0 1 BDAF O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCC[C@@H]12 265577 BQLVLWNCTINETI-SRVKXCTJSA-N 230.311 1.430 0 1 BDAF CN1C(=O)[C@H]2C=C3CCCCC3=C[C@@H]2N(C)C1=O 1644531 ABSYMFITPFFORO-RYUDHWBXSA-N 246.310 1.935 0 1 BDAF c1nc(SCC2CC2)c2cn[nH]c2n1 28894820 IYHFTYDPRGSSII-UHFFFAOYSA-N 206.274 1.855 0 1 BDAF CC[C@H](C)C(=O)[C@@H]1CO[C@H](C)[C@H](C)[C@@H]1CO 2356696103 ILQFSRPXYDFPAM-HHHUOAJASA-N 228.332 1.881 0 1 BDAF CC(C)Cn1c(=S)[nH]c(=O)c2[nH]cnc21 89469608 HWSAZERBFFRQGX-UHFFFAOYSA-N 224.289 1.438 0 1 BDAF CC[C@]1(NC(C)=O)C[C@H]2C[C@H]1C[C@H]2NC(C)=O 251922190 BAWAPMYFJGDHHF-XQHKEYJVSA-N 238.331 1.206 0 3 BDAF N=C(N)N1C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@H]2C1 261113681 ILQKWSSMXZKJSI-KTWSDMTRSA-N 215.300 1.046 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(OC)nc2[nH]1 587204670 ZMMZQJVRJYDPHL-UHFFFAOYSA-N 232.243 1.073 0 1 BDAF CC(=N)c1c(O)oc2ccccc2c1=O 13125169 FDVKEQCKRIYVOI-UHFFFAOYSA-N 203.197 1.886 0 1 BDAF COC(=O)c1ccc([C@H]2CC(=O)O2)cc1 13828888 XSSNZUBOTWQUCK-SECBINFHSA-N 206.197 1.461 0 3 BDAF 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WZHZEQILXSJDAS-ZWNOBZJWSA-N 221.300 1.431 0 1 BDAF CN(C)C(=S)C1=CC[C@@H]2CC[C@@H]1N2C 169315141 SCGFJBIGWSECTN-SCZZXKLOSA-N 210.346 1.668 0 1 BDAF CCOC(=O)COc1cccc2occc(=O)c12 1617919 WIMMGTSHXAHDNJ-UHFFFAOYSA-N 248.234 1.735 0 1 BDAF CC(C)(C)C1=C2C(=O)c3ccccc3[C@@]2(O)ON1 2582148 REXKVTUXZRAYCD-CQSZACIVSA-N 245.278 1.863 0 1 BDAF CCOC(=O)[C@@]1(O)CCCC[C@@]1(CC)N(C)C 2356427472 BORDUPYPIRUXNW-OLZOCXBDSA-N 243.347 1.565 0 1 BDAF CCc1c(C)nc2n(c1=O)CC[C@H](C)C2 29339684 ZERRXEDZLCCDLI-QMMMGPOBSA-N 206.289 1.696 0 1 BDAF CCNCCCNC[C@H]1CCC[C@H](N)CC1 29389101 ATXHPVNTSCQRSM-STQMWFEESA-N 227.396 1.483 0 1 BDAF O=C(O)[C@H]1C=C(c2ccccc2Cl)NO1 79038919 ICPJLXDUCLUYKQ-SECBINFHSA-N 225.631 1.669 0 1 BDAF NC(N)=COc1ccc(Br)cc1 137904855 TZFRSSJLHCFLCQ-UHFFFAOYSA-N 229.077 1.544 0 1 BDAF CC[C@]1(NC(C)=O)C[C@H]2C[C@H]1C[C@@H]2NC(C)=O 251922189 BAWAPMYFJGDHHF-VOAKCMCISA-N 238.331 1.206 0 3 BDAF CC(C)[C@@H](c1nc2cncnc2[nH]1)N(C)C 587198206 BORHVFSGTSTOCF-VIFPVBQESA-N 219.292 1.612 0 1 BDAF Oc1nc(O)c2ccc([C@H]3CCCCN3)nc2n1 587554434 ISRRUIXHANSINY-MRVPVSSYSA-N 246.270 1.251 0 1 BDAF COC(=O)c1cc2nc(C3=COCC3)[nH]c2cn1 586913093 MJJPKZGNSWIOFT-UHFFFAOYSA-N 245.238 1.506 0 1 BDAF CN1C=CN(CCCCCC(=O)O)C1=CN=O 1857621954 WVYSROFXHYLQLQ-UHFFFAOYSA-N 239.275 1.915 0 1 BDAF Clc1ccc(C[N@]2C[C@@H]2Cn2cncn2)cc1 1857622720 CENMTWCNEWFJBS-MLGOLLRUSA-N 248.717 1.816 0 1 BDAF COC(=O)[C@H]1CC(=CN(C)C)C(SC)=N1 1857623550 XYWJCBNSRQRFDH-MRVPVSSYSA-N 228.317 1.139 0 1 BDAF C[C@H](O)c1ccc2c(c1)[C@H](O)[C@@H](O)C(C)(C)O2 14412629 RNNNVOIAPLFKAW-CQFDHEJISA-N 238.283 1.305 0 1 BDAF Nc1cccc(Cc2sc(=O)[nH]c2O)c1 169727704 LSMSHSAMUCIUEC-UHFFFAOYSA-N 222.269 1.315 0 1 BDAF Nc1nc(N)c2c(n1)NC[C@@H](c1ccccc1)N2 3870723 VEKRIXRQADJFAG-QMMMGPOBSA-N 242.286 1.220 0 1 BDAF in-vivo COC(=O)/C=C1\[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 105481411 YXWQILFVBAISMA-GTTWGTSQSA-N 222.284 1.513 0 1 BDAF C[n+]1ccn(CCc2ccc(O)cc2)c1 26390444 VCZPJWITBIAKEL-UHFFFAOYSA-O 203.265 1.261 0 1 BDAF COc1cc(C=CCS(=O)(=O)O)ccc1O 2356843908 NQRPJPYXVGVMRV-UHFFFAOYSA-N 244.268 1.302 0 1 BDAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@](O)(CCO)C2 85543372 SEXZQLNUTYSMHF-DLOVCJGASA-N 214.305 1.468 0 1 BDAF biogenic,in-vitro COC(=O)/C=C1\[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 141341139 YXWQILFVBAISMA-VCTQDYMLSA-N 222.284 1.513 0 1 BDAF Clc1ncc(-c2nc3ncc[nH]c-3n2)cn1 587085544 ZAKWYRXWUMGCOG-UHFFFAOYSA-N 232.634 1.415 0 1 BDAF Cc1cncc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587246290 FTUSSPHARHMFTL-DTWKUNHWSA-N 216.288 1.861 0 1 BDAF COc1cc(C)nn1-c1cc(C(=O)O)ccn1 146875543 PXPKNVPANSVBHA-UHFFFAOYSA-N 233.227 1.283 0 1 BDAF Cc1ccc(C2=C[C@H](CN)ON2)cc1C 958575144 XLUCHILNBKIQJU-LLVKDONJSA-N 204.273 1.506 0 1 BDAF CN1C(=O)N2CCCCCN=C2c2c1ncn2C 13475241 ZHCNOZKIWSHGQW-UHFFFAOYSA-N 247.302 1.222 0 1 BDAF O=C(C[S@@](=O)c1ccccc1)C(F)(F)F 13859437 PMMMJCZNZHNBQI-HNNXBMFYSA-N 236.214 1.926 0 1 BDAF CCCCCC[C@H]1C(=O)O[C@H](C)[C@H]1O 14439121 WJMRPSHNKKDPJZ-OPRDCNLKSA-N 200.278 1.879 0 1 BDAF O=C(O)CCCc1nccc2[nH]ccc12 1857588733 AITYMCPWEVTSPJ-UHFFFAOYSA-N 204.229 1.970 0 1 BDAF Cc1oc2nc(N(C)C)n3cnnc3c2c1C 1650418 MTIRHKFYNJKESN-UHFFFAOYSA-N 231.259 1.553 0 1 BDAF Cc1nc2ccc(P(=O)(O)O)cc2s1 3164945 QLUGQIHKMZVBIL-UHFFFAOYSA-N 229.197 1.408 0 3 BDAF Cc1noc(C)c1-c1nccc(-n2ccnc2)n1 4239460 RNCSYPXFSWREED-UHFFFAOYSA-N 241.254 1.934 0 1 BDAF Cn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21 27859955 GCIXZVURAVDWTO-UHFFFAOYSA-N 245.065 1.534 0 1 BDAF CN1CCO[C@@](O)(c2ccc3ccccc3c2)C1 64527490 GEKUOIIEILOFRF-OAHLLOKOSA-N 243.306 1.947 0 1 BDAF CCc1ccc(OC)c([C@@H]2OC(=O)NC2=O)c1 27871259 CXMVOEVWDIYGTI-JTQLQIEISA-N 235.239 1.565 0 1 BDAF COC(=O)/C=C1/[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 141340577 YXWQILFVBAISMA-SYQYKKBGSA-N 222.284 1.513 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cncc(Cl)c2[nH]1 587247053 TWXIVZDTHSQCBF-FSPLSTOPSA-N 222.679 1.816 0 1 BDAF CSCC(C)(C)c1nc2c(O)ncnc2[nH]1 586969448 RYZILSNFNXSIIY-UHFFFAOYSA-N 238.316 1.699 0 1 BDAF CN(C)c1ccc(-n2nnc3cccnc32)cc1 169321752 FAQSLGDMCUMNHS-UHFFFAOYSA-N 239.282 1.882 0 1 BDAF Cc1[nH]n(Cc2ccc(F)cc2)c2nnc(N)c1-2 138888947 LPYGPFCUDHMOEO-UHFFFAOYSA-N 245.261 1.789 0 1 BDAF CCNC(=S)Nc1cc(-n2cccc2)ncn1 1772598131 ZAXIWWNYDZEBHL-UHFFFAOYSA-N 247.327 1.574 0 1 BDAF Cc1ccc(C(=N)c2c(C)[nH]n(C)c2=O)cc1 169324916 QITVBGSMJQGPKL-UHFFFAOYSA-N 229.283 1.746 0 1 BDAF CC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@H]12 1857557416 GOWFDSSFDPDJJY-ZIAGYGMSSA-N 246.310 1.292 0 1 BDAF CCCN[C@@H]1Cc2c[nH]nc2C[C@H]1CCCO 26469549 NVSKAXDWGLOUCO-ZYHUDNBSSA-N 237.347 1.265 0 1 BDAF O=C1NC(=O)C(=CC(=CO)c2ccccc2)N1 2356836322 KZPQQLGNXNAAQW-UHFFFAOYSA-N 230.223 1.309 0 1 BDAF Oc1cccc([C@H]2NC(=S)N3CCCCN23)c1 96921405 VYGDDZMBHGHKBP-NSHDSACASA-N 249.339 1.592 0 1 BDAF CCOC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587398985 HCBMAZMWBFVOBY-VIFPVBQESA-N 235.283 1.948 0 1 BDAF Oc1nc(-c2nc3cc(F)cnc3[nH]2)cs1 587018063 RZAAQWWMKPROHN-UHFFFAOYSA-N 236.231 1.926 0 1 BDAF NC(=O)c1c(O)c2n(c1N)[C@H]1CCCC[C@H]1C2 957999525 HTDULVBOIQHYSA-BQBZGAKWSA-N 235.287 1.162 0 1 BDAF O[C@H](c1ccncc1)[C@H]1CC2CCN1CC2 29485757 AFXCHJUBHGTMHM-CHWSQXEVSA-N 218.300 1.599 0 1 BDAF CC[C@H](O)[C@@H]1CC[C@@H]([C@H](C)C(=O)O)O1 2356684862 WWQVFBOISMXNEW-JBDRJPRFSA-N 202.250 1.026 0 1 BDAF O=C(O)C=CC=Cc1ccccc1CO 2356716817 ZARZVGZUTZDJCT-UHFFFAOYSA-N 204.225 1.833 0 1 BDAF O=C(c1cc(F)co1)N1C[C@@H]2CNC[C@@H](C2)C1 95579087 OWGROKMAKCBXPP-DTORHVGOSA-N 238.262 1.100 0 1 BDAF C[C@@H]1CC[C@@H]2[C@H](C1)OS(=O)(=O)NC2(C)C 263591742 YCZXKDODVBRXBV-HLTSFMKQSA-N 233.333 1.434 0 3 BDAF COc1cc(N2C[C@H]3C[C@H]2CN3)cnc1Cl 261186968 XTBFEBHZTXDLNN-SFYZADRCSA-N 239.706 1.294 0 1 BDAF NCc1csc(NC(=O)c2cccs2)n1 299826951 OLXIBZOVKSTIIK-UHFFFAOYSA-N 239.325 1.916 0 1 BDAF Nc1cc2nc(CCOCC3CC3)[nH]c2cc1N 587783180 HSTBDTCQXOSULP-UHFFFAOYSA-N 246.314 1.696 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc(F)cnc2[nH]1 587247113 VXQSJGVDMMZOMH-BQBZGAKWSA-N 206.224 1.302 0 1 BDAF C1=N[C@H]2NC=N[C@H]2C(SCc2ccccc2)=N1 1857571918 VZFDNOZCKYECPK-GHMZBOCLSA-N 244.323 1.686 0 1 BDAF CC(C)[C@H]1CNC(=N)N1CCc1cccnc1 1772598870 KHABCXWLCAEVTM-GFCCVEGCSA-N 232.331 1.489 0 1 BDAF C[C@@H]1C[C@@](O)(CC(=O)O)c2ccccc2O1 13456089 QANAGDXWGPZPFV-PRHODGIISA-N 222.240 1.520 0 1 BDAF CN1CC[C@]2(C)c3ccccc3C[C@H]1[C@@H]2O 169346394 WUQBEBLBRRXOBM-MELADBBJSA-N 217.312 1.565 0 1 BDAF Cc1ccc(-c2nnn(CC[C@H](C)O)n2)cc1 474608414 LMBFOQGCRBWCPD-JTQLQIEISA-N 232.287 1.419 0 1 BDAF COC(C)(C)[C@@]1(O)CC[C@@H](C)CC1=O 3589299 BHLUHWXCQDNTHP-LDYMZIIASA-N 200.278 1.532 0 1 BDAF NC(=O)c1ccc2nc3cscc3c(=O)n2c1 27617950 JTROUAWKXBXEIH-UHFFFAOYSA-N 245.263 1.008 0 1 BDAF O=[n+]1c2c(n(O)c3cc(F)ccc31)CCCC2 104203516 QOBQOABQHRQITI-UHFFFAOYSA-N 235.238 1.811 0 3 BDAF Cc1coc(C)c1C(=O)CC(=O)C(=O)O 28528210 COXZSXLFDCPLLO-UHFFFAOYSA-N 210.185 1.123 0 1 BDAF O=[N+]([O-])/C=C1\NCCCN1Cc1ccccc1 103208581 CHGVURYXFUAFNB-ZRDIBKRKSA-N 233.271 1.558 0 1 BDAF CC1(C)[C@H]2CC3=NCC(=O)O[C@]3(C)[C@@H]1C2 113787583 OIJJKNROCZGQES-DNSOKLHBSA-N 207.273 1.809 0 1 BDAF O=C1C[C@H](O)C[C@H](/C=C/c2ccccc2)O1 29405629 LATSAVAHDMSYNE-JIVBQCDMSA-N 218.252 1.766 0 1 BDAF CC1(C)CC[C@]2(CCN=C3[C@H](O)CCN32)C1 2356483169 YZEUZOSHNOPWTH-MFKMUULPSA-N 222.332 1.804 0 1 BDAF CC1(C)Cc2ccccc2C(CC(N)=O)=N1 272022 BGUVRYGNLNOSPZ-UHFFFAOYSA-N 216.284 1.686 0 1 BDAF biogenic OCCSC[C@H](O)C[C@H](O)c1ccccc1 95784951 VVLWNCXGRAXDOB-NEPJUHHUSA-N 242.340 1.197 0 1 BDAF O=C(O)[C@@]12C[C@H]3[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@H]61)[C@H]42 618001852 LGHDVXOFGRPNIV-UMHZAPHISA-N 202.253 1.465 0 1 BDAF NC(=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873018 ASDGOQZUFBJRIO-UHFFFAOYSA-N 247.185 0.920 0 1 BDAF N=c1nc(O)c(-c2nc3ccccc3[nH]2)c[nH]1 587253357 IZWYEOXZTXUSNJ-UHFFFAOYSA-N 227.227 1.138 0 1 BDAF Cn1cc(-c2ccccc2)n2cncc2c1=O 1857592783 LMDWJTSIHOGVFU-UHFFFAOYSA-N 225.251 1.700 0 1 BDAF COc1cccc(CC2=C(C(=O)O)CC[C@@H]2O)c1 1857628553 YDSJXMRCRKIYOY-ZDUSSCGKSA-N 248.278 1.774 0 1 BDAF CCc1ccc2occ(-c3nn[nH]n3)c(=O)c2c1 5956483 UBEONZHRYRTJFN-UHFFFAOYSA-N 242.238 1.536 0 1 BDAF O=C(NCC1CC1)OCCCc1c[nH]cn1 13747093 HBCRJEMVQISNEV-UHFFFAOYSA-N 223.276 1.479 0 1 BDAF CN(C)C(=O)[C@@]1(C)CON=C1c1ccccc1 767844 JOJLLRBFQDCAMP-ZDUSSCGKSA-N 232.283 1.515 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@@H]1CO[C@@H]2O[C@H](C)[C@H](C)[C@H]12 2356328415 UXJIQWCHCFRCDF-XXBBRKFQSA-N 242.315 1.216 0 1 BDAF CO[C@H]1[C@@H](O)CO[C@@H]1/C=C/c1ccccc1 7991954 AAXZPFFWKBQSAD-DSXNSLSGSA-N 220.268 1.475 0 1 BDAF C[C@H]1SC(=O)[C@@H](C)N(C2CCCC2)C1=O 27874360 AEUNLQOVYCFCBB-HTQZYQBOSA-N 227.329 1.808 0 1 BDAF CN1c2cc(Cl)ccc2C[C@@H]1C1=NCCN1 28020510 DICDHMYFGGYMGB-LLVKDONJSA-N 235.718 1.703 0 1 BDAF CN1CCc2cn(C)c3c(O)c(N)cc1c23 2356307451 XQCIHRFFONNTRP-UHFFFAOYSA-N 217.272 1.458 0 1 BDAF O=C1CCCN2C[C@H]3C[C@@H](C[C@@H]12)N1CCCC[C@@H]31 2356503693 PXSNOBCUERDYST-RFGFWPKPSA-N 248.370 1.667 0 1 BDAF O=C(c1ccccc1)c1ccn(-c2nnn[nH]2)c1 45336000 WONSNJKOBYCBKA-UHFFFAOYSA-N 239.238 1.221 0 1 BDAF C[C@H]1CC[C@@H](O)[C@]23CC[C@H](C(=O)O2)[C@]13C 40379553 INZNWRIFLOKNQB-MZQLCRGXSA-N 210.273 1.489 0 1 BDAF COc1cc([C@@H](O)[C@@H](C)C(C)=O)ccc1O 49525633 DCKJTOQHNMSFBW-MADCSZMMSA-N 224.256 1.659 0 1 BDAF CO[C@H]1c2occc2Cc2ccc(=O)oc21 238758380 KGZDKFWCIPZMRK-LBPRGKRZSA-N 218.208 1.873 0 1 BDAF Cc1cc2c(c(C)c1[C@@H](O)CO)C(=O)[C@@H](C)C2 299854135 UTDLXJRQBALGDK-KWQFWETISA-N 234.295 1.704 0 1 BDAF O=C(O)C[C@H](O)Cc1nc2cccc(F)c2[nH]1 586889390 LAAXZUYLYJSFSK-ZCFIWIBFSA-N 238.218 1.080 0 1 BDAF C[C@@H]1C(=O)CCc2cc3c(O)nc(O)nc3nc21 587561201 FIHVPYGTHPSRQA-RXMQYKEDSA-N 245.238 1.055 0 1 BDAF N=c1cc[nH]cc1-c1nc2ccnc(O)c2[nH]1 587248644 AEZZYKVIUGDYHC-UHFFFAOYSA-N 227.227 1.138 0 1 BDAF Cc1noc(COc2cccc([C@@H](N)N=O)c2)n1 957756767 NVRKWXQNZYLKHJ-NSHDSACASA-N 248.242 1.681 0 1 BDAF O=C(O)C1=CCC(=O)N(c2ccccc2F)N1 957643982 QMMDTBPKPNQLNM-UHFFFAOYSA-N 236.202 1.036 0 1 BDAF COc1cc([C@@H](CCO)OC)cc(OC)c1O 14817970 SKNXLHACXXWNKL-SECBINFHSA-N 242.271 1.479 0 1 BDAF C[C@@H]1CC[C@H](O)[C@]2(C)C[C@H](O)CC[C@@]12O 2356328355 TVBXZYIQQHPCFC-LDMBFOFVSA-N 214.305 1.059 0 1 BDAF CCO[P@](=O)(O)N[C@H](C(=O)O)[C@@H](C)CC 26660416 APMYTWFZJWOOQH-BQBZGAKWSA-N 239.208 1.212 0 1 BDAF CC[C@@H](C)[C@@H](N)C(=O)NC(=C(O)O)C(C)C 100387222 ZYMHWGMFVVVWCL-HTQZYQBOSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CC(C)CNc1cc(N2CCN(C)CC2)cnn1 114699236 GDERZZCOGRXYBU-UHFFFAOYSA-N 249.362 1.296 0 1 BDAF COC(=O)C[C@H]1OC(=O)c2c(O)cccc21 2356448281 XJDPLHFMBSHYTB-MRVPVSSYSA-N 222.196 1.167 0 1 BDAF C[C@]1(CO)C=Cc2cc(C(=O)O)ccc2O1 2356801456 QQIOGDFWUKNBTD-GFCCVEGCSA-N 220.224 1.541 0 1 BDAF Cc1ccc([C@@H]2C[C@]23NC(=O)N(C)C3=O)cc1 64499271 AJGFJHDLMMUPPN-GWCFXTLKSA-N 230.267 1.403 0 1 BDAF N[C@@H]1CCC[C@H](C[C@H](C(=O)O)c2cnc[nH]2)C1 261113561 IJYXPKYOLPUBTD-AEJSXWLSSA-N 237.303 1.486 0 1 BDAF O=C(O)CCCC(=O)c1ccccc1CO 299827960 QNQLSTYQIWUBON-UHFFFAOYSA-N 222.240 1.617 0 1 BDAF C=C(NC(C)=O)c1nc2cccnc2[nH]1 587202737 HAOFETTZBSFDCH-UHFFFAOYSA-N 202.217 1.065 0 1 BDAF Cc1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2n1 586960630 XAAOSZLGEUZXND-KRWDZBQOSA-N 249.339 1.925 0 1 BDAF Cc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2n1 586927237 UNYFZYKKEHJCKR-AATRIKPKSA-N 237.284 1.282 0 1 BDAF Cc1n[n+](Cc2ccccc2)c2sc(N)nn12 17256271 OBUULPAPJUOFQE-UHFFFAOYSA-N 246.319 1.017 0 1 BDAF Cc1oc(CCC(=O)O)c(C(=O)O)c1C 202092630 PLJPPAWNJFBQAY-UHFFFAOYSA-N 212.201 1.612 0 1 BDAF COc1nn([C@H](C)c2ccccc2)c(=O)o1 103287235 NMXLXWREEUTJIT-MRVPVSSYSA-N 220.228 1.454 0 1 BDAF CN1CCO[C@H](OCc2ccccc2)C1 2356294106 QJQNPOISZVBIKI-GFCCVEGCSA-N 207.273 1.491 0 1 BDAF CC1=N[C@](C)([C@@H]2C[C@@H]3C=C[C@@H]2C3=O)COC1=O 102947390 WSIRDTJPPCMRBD-XHSYRHOGSA-N 233.267 1.154 0 1 BDAF CC[C@H](C(N)=O)N1C[C@H](CC(C)(F)F)CC1=O 114096398 CLQMDQNDMBXQCU-JGVFFNPUSA-N 248.273 1.144 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C 2356328291 RLTGJZSHBMKGOY-ODXBXFEASA-N 242.315 1.218 0 1 BDAF Clc1ccc(N2CC[C@H]3C[C@@H]2CN3)cn1 28708857 JYFFKBVSSSXOBJ-WCBMZHEXSA-N 223.707 1.676 0 1 BDAF CCCCC[C@H](O)CC=CCCNC(=N)N 2356801475 RNORCJVLEWBYKQ-NSHDSACASA-N 227.352 1.747 0 1 BDAF C[C@H]1c2ccccc2CCN1CC1=NCCN1 27709624 WXPRTRQCIYCSER-NSHDSACASA-N 229.327 1.607 0 1 BDAF Cn1cc(O)c(=O)cc1C(=O)Nc1ccccc1 34082236 QECARUHRXDZMKE-UHFFFAOYSA-N 244.250 1.343 0 1 BDAF OCc1ccc2nc(C3=COCC3)[nH]c2c1 586913709 UAKRCNBIHCJTIP-UHFFFAOYSA-N 216.240 1.816 0 1 BDAF Cc1ccc([C@H]2C=C(C(=O)O)NO2)cc1 958575089 RKIASQZXAKJZOO-SNVBAGLBSA-N 205.213 1.539 0 1 BDAF Cc1ccc(-c2nnn(C[C@H](C)O)n2)cc1 474609859 WICWZQHFBZTFJU-VIFPVBQESA-N 218.260 1.029 0 1 BDAF CC(=O)Nc1ccc(-c2ccnc(N)n2)cc1 101308336 GNERNXZSJPYONB-UHFFFAOYSA-N 228.255 1.684 0 1 BDAF C[C@@H](COC(=O)Cc1ccc(O)cc1)C(=O)O 2356392127 PUNCUSSYLXYBOP-QMMMGPOBSA-N 238.239 1.199 0 1 BDAF COc1ccc(C=C[C@H](O)CO)cc1OC 2356550133 LFOKKKFXPSWWMO-JTQLQIEISA-N 224.256 1.070 0 1 BDAF Nc1nonc1OCCOc1ccccc1 82053284 VYXNZPGDTJMNOI-UHFFFAOYSA-N 221.216 1.110 0 1 BDAF CNCCN1CC[C@H](Cc2ccccc2)C1 148956053 VWJBIFGWCPEUEE-CQSZACIVSA-N 218.344 1.770 0 1 BDAF C/C=C/c1ccc(OS(=O)(=O)O)c(OC)c1 535386619 HRHBRUPGUDLQIF-ONEGZZNKSA-N 244.268 1.910 0 1 BDAF in-vitro O=C(O)c1ccnc(-n2nc(C3CC3)cc2O)c1 148178309 WEZPYYZPYXGXHK-UHFFFAOYSA-N 245.238 1.549 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2c(Cl)ccnc2[nH]1 587125615 SSXCAGLHXJGAMC-UJURSFKZSA-N 228.658 1.969 0 1 BDAF C=C(NC(C)=O)c1nc2cc(OC)c(F)cc2[nH]1 587204599 XGTLBXJIMUPRKJ-UHFFFAOYSA-N 249.245 1.817 0 1 BDAF NC(=O)c1cccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587247503 SRAVNUMILZAAAV-JGVFFNPUSA-N 244.298 1.257 0 1 BDAF C[C@@H](Cc1nc2ccc(O)cc2[nH]1)N(C)C 587191906 PGNOBWQJIUEIGR-QMMMGPOBSA-N 219.288 1.761 0 1 BDAF Cc1cnc([C@@H]2NCCc3c(C)ccnc32)o1 963068150 BRYGCRCVHFXOOX-GFCCVEGCSA-N 229.283 1.922 0 1 BDAF Cc1cc(CO)cc(Cc2cnc(C)[nH]c2=N)c1 1857770817 PJOPFGWSBVDQIW-UHFFFAOYSA-N 243.310 1.589 0 1 BDAF CCCc1n[n+]2c(C)cc(C)nc2s1 2471501 HBMXFZSXQRNPPO-UHFFFAOYSA-N 208.310 1.846 0 1 BDAF O=C(O)C=CC(Cl)=C(Cl)C(=O)O 2356343714 SOSGLWHQVQUMLM-UHFFFAOYSA-N 211.000 1.401 0 1 BDAF O=C(NC(=S)N1CCCCCC1)C1CC1 3304764 QRNVRXMGOXUJPO-UHFFFAOYSA-N 226.345 1.674 0 3 BDAF CC(=O)Cn1cc(-c2ccccc2)nn1 66251441 FTSRSORGPIKDNJ-UHFFFAOYSA-N 201.229 1.534 0 1 BDAF NC(=O)c1cccc2nc(-c3cncnc3)[nH]c12 1911577417 KGPVLUASGQKUHA-UHFFFAOYSA-N 239.238 1.119 0 1 BDAF COc1cc2c(cc1O)CO[C@@H](C)C2=O 95562262 XJUAOBWJQWBVMO-LURJTMIESA-N 208.213 1.502 0 1 BDAF Cc1ccc2cc(C(N)=O)cc(O)c2n1 263620327 CTRBRVRHXAPYCD-UHFFFAOYSA-N 202.213 1.348 0 1 BDAF in-vitro C[C@H](O)c1ncc(-c2nc3cnncc3[nH]2)s1 587022797 YWRTVKUHVXITGI-YFKPBYRVSA-N 247.283 1.530 0 1 BDAF CCC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781544 ZUISWEKSWROSRS-DLOVCJGASA-N 209.289 1.219 0 1 BDAF O=C(O)[C@@H]1NCc2[nH]cnc2[C@H]1c1ccccc1 13831347 DRTXKNCPMBPOMZ-ZYHUDNBSSA-N 243.266 1.098 0 1 BDAF O=c1[nH]c2cncnc2n1-c1ccccc1F 169320950 LFJTVOZVHMEXOT-UHFFFAOYSA-N 230.202 1.248 0 1 BDAF Cc1cc(C)cc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 267443 SAERFYPCWUUCPT-UHFFFAOYSA-N 231.255 1.424 0 1 BDAF O=P(O)(O)[C@H](O)/C=C/c1ccccc1 1863481 AENRDRAQDDHHQC-UCUJLANTSA-N 214.157 1.196 0 1 BDAF CNC(=O)[C@]1(C)C=CCN1C(=O)c1ccccc1 7992778 VQDSFRHUNMDDMH-AWEZNQCLSA-N 244.294 1.203 0 3 BDAF N=c1nc(C(F)(F)F)cc(S)s1 103948405 GCJUOIRWBGJDSY-UHFFFAOYSA-N 212.221 1.930 0 1 BDAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)O)C1 26491569 XDWCWQQZBZYMIS-NXEZZACHSA-N 234.317 1.736 0 1 BDAF CCOc1cc(OCC)c2c(c1)C(=O)O[C@@H]2O 28821237 VTUGXLZSZBKGQN-LBPRGKRZSA-N 238.239 1.645 0 1 BDAF Nc1cc(N)c(C=CC(=O)O)cc1C=CC(=O)O 2356816725 DEGQQTAZSWEXKO-UHFFFAOYSA-N 248.238 1.047 0 1 BDAF O=c1ccoc2cc(Cn3cncn3)ccc12 28637131 LZCXPMWLHWKPJK-UHFFFAOYSA-N 227.223 1.433 0 1 BDAF c1ccc2c(c1)ccc1nc(-c3nnn[nH]3)cn12 34152070 YTEHWAFIZXWKAA-UHFFFAOYSA-N 236.238 1.668 0 1 BDAF c1ccc([C@H]2COC[C@@H](C3=NCCN3)O2)cc1 73313925 OQACXTOHBUWXII-NEPJUHHUSA-N 232.283 1.145 0 1 BDAF CSc1c(Cl)[n+]([O-])nn1-c1ccccc1 84690732 XLSGSJWAVASJSC-UHFFFAOYSA-N 241.703 1.881 0 1 BDAF COc1ccc(C(=O)[C@H](CO)CN(C)C)cc1 40394457 QAERLNNBWZMCGT-NSHDSACASA-N 237.299 1.048 0 1 BDAF CC[C@@]1(C)C[C@H]1c1nc2c(O)nc(=N)[nH]c2[nH]1 586886249 BIUOUERGLVMINQ-DYEAUMGKSA-N 233.275 1.375 0 1 BDAF C[C@H]1C(=O)CCc2cc3c(O)nc(O)nc3nc21 587561202 FIHVPYGTHPSRQA-YFKPBYRVSA-N 245.238 1.055 0 1 BDAF CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@H]1N2 13779932 JZTYZCGIRWVERO-AAEUAGOBSA-N 247.298 1.407 0 1 BDAF Cc1cc(C)c(C)c(-n2[nH]c(=O)n(C)c2=O)c1C 1652594 HRWBTRWSUHFLNK-UHFFFAOYSA-N 247.298 1.098 0 1 BDAF Cc1ccc(C)c(N2NC(C(=O)O)=CCC2=O)c1 2221067 GTUNXICPTVYXOD-UHFFFAOYSA-N 246.266 1.513 0 1 BDAF CCOC(=O)c1nc(C)nc(NC(C)C)n1 103197360 GLOMTRBMMQBJNB-UHFFFAOYSA-N 224.264 1.177 0 1 BDAF COC(=O)C1=Cc2cc(C)ccc2OC(=O)C1 144871328 VCUNNMSRRQZNDJ-UHFFFAOYSA-N 232.235 1.861 0 1 BDAF CCOc1cc(C(=O)O)c2c([n+]1[O-])CCCC2 84669060 PJRYETBLHUDFHA-UHFFFAOYSA-N 237.255 1.296 0 1 BDAF CN(C)C(=O)OC1=C[C@@H]2CC[C@@H](C1)N2C 195432943 RTYZIDURQOZQMO-IUCAKERBSA-N 210.277 1.435 0 1 BDAF CO[C@@]12C=CO[C@@]1(OC)Cc1ncccc1C2 238763706 DOMJKIVDRZSIJN-OLZOCXBDSA-N 233.267 1.452 0 1 BDAF COc1cncc2nc([C@H](N)[C@@H](C)F)[nH]c12 587126331 WVPKYNHOEOBHSU-SVGQVSJJSA-N 224.239 1.324 0 1 BDAF CC1(C)OC(=O)C(c2nc3ccccc3[nH]2)=C1N 587255786 WRIOOAHQZSJJQL-UHFFFAOYSA-N 243.266 1.568 0 1 BDAF O=C(O)c1cccc2nc(CC3OCCO3)[nH]c12 586909252 VZESBIGRGCHOMT-UHFFFAOYSA-N 248.238 1.177 0 1 BDAF O=C(O)[C@@H]1C=C(c2cc(F)ccc2F)NO1 957636642 YKRPMSOAUPPPPE-VIFPVBQESA-N 227.166 1.294 0 1 BDAF COCCn1cnc2c(=O)oc3ccccc3c21 1857613815 CHEUXZDINBESOD-UHFFFAOYSA-N 244.250 1.789 0 1 BDAF CN1CCN=C1CSc1cccnc1 13491696 SVDMDATXAHFBFJ-UHFFFAOYSA-N 207.302 1.518 0 1 BDAF O=c1ccc(-c2ccccc2)c(O)c(O)c1O 13775880 MGJQXRNWMUYCNB-UHFFFAOYSA-N 230.219 1.831 0 1 BDAF O=C1c2cccnc2C(=O)N1Cc1cccs1 4961043 NORRPGKFSQKKJX-UHFFFAOYSA-N 244.275 1.939 0 3 BDAF CC(=O)SCC(CSC(C)=O)CN(C)C 103291133 ZLAVLMSEOZBGTO-UHFFFAOYSA-N 249.401 1.724 0 1 BDAF Cc1cnc([C@@H]2CN3CC[C@@H]2C3)c(C)n1 26828072 FLROAPRZXBQHPB-GHMZBOCLSA-N 203.289 1.513 0 1 BDAF COc1cc(=O)oc2c1CO[C@](C)(OC)[C@@H]2C 2356717611 CGUPHDUDDLOQFJ-KRTXAFLBSA-N 240.255 1.645 0 1 BDAF CC(C)C[C@H](N)[P@](=O)(O)C[C@H](C)C(=O)O 25109495 PYHFMEIRRPJIRC-JGVFFNPUSA-N 237.236 1.308 0 1 BDAF in-vitro CO[C@]1(C)Cc2cc(O)c(C)c(O)c2C(=O)O1 2356796828 NNQXUIIMQDRQFN-LBPRGKRZSA-N 238.239 1.482 0 1 BDAF CC(C)c1cccc2c1OC[C@@H](C1=NCCN1)O2 27978727 LYIZROYRDUWAFR-LBPRGKRZSA-N 246.310 1.952 0 1 BDAF O=C(Cc1ccc[nH]c1=O)c1ccc(F)cc1 36381088 XNXNLPYKUSGTQG-UHFFFAOYSA-N 231.226 1.939 0 1 BDAF Cc1cc(=O)c2c(O)c3c(cc2o1)OCO3 72109155 KTEVFEONFQOVDW-UHFFFAOYSA-N 220.180 1.536 0 1 BDAF in-vitro O=S(=O)(O)Oc1ccc2cc[nH]c2c1 535386636 QRHHXPIYYXPEMG-UHFFFAOYSA-N 213.214 1.350 0 1 BDAF in-vitro COc1cc2nc(-c3cncc(N)c3)[nH]c2cn1 587254487 RDJBBIXWFMJGHC-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF C[C@@H]1CCC[C@H](C2=C[C@@H](C(=O)O)ON2)C1 958574820 MRPHOUJPZQRIGY-WEDXCCLWSA-N 211.261 1.685 0 1 BDAF Nc1nc(N)c(N=O)c(OC[C@H]2CC=CCC2)n1 13487057 NKGXQWJEWPRLRO-ZETCQYMHSA-N 249.274 1.774 0 1 BDAF CC/C=C\CCOC(=O)[C@H](O)C(C)C 14438719 DGPCWWZIQGEZER-WWQCOOJYSA-N 200.278 1.903 0 1 BDAF COc1c(C)cc(=O)oc1[C@H](C)CCO 14615666 RPGZCOLHZFOCNM-SSDOTTSWSA-N 212.245 1.443 0 1 BDAF O=C1N[C@@H](c2ccc(O)cc2)[C@H]2CC[C@@H]1C2 169616839 FCNHGISFSWEVED-UMNHJUIQSA-N 217.268 1.979 0 1 BDAF CC[C@H](O)[C@@H]1C[C@H](C=COC(C)=O)C=C[C@H]1O 2356407850 MPZSMSYBWHBMJE-ZDEQEGDKSA-N 240.299 1.387 0 1 BDAF CC(=O)N(C)Cc1ccc(CN(C)C(C)=O)cc1 103269411 OOCGTUVZUDPQBN-UHFFFAOYSA-N 248.326 1.643 0 1 BDAF CN1CCN(c2ccc([N+](=O)[O-])c(O)c2)CC1 143340927 BLMXJZMAOSBIQS-UHFFFAOYSA-N 237.259 1.052 0 1 BDAF N=c1nc(O)c(-c2nc3ccc(F)cc3[nH]2)c[nH]1 587254000 USGQGONMKZHVIS-UHFFFAOYSA-N 245.217 1.277 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc3nc(O)[nH]c3cc2[nH]1 586917848 WLAULLONKSAPNU-AJAUBTJJSA-N 230.227 1.605 0 1 BDAF C[C@@H](O)Cc1nc2cc(C(F)(F)F)ncc2[nH]1 586893888 XKTWCCSGEDNIAD-RXMQYKEDSA-N 245.204 1.900 0 1 BDAF COc1cc(O)nnc1Cc1ccccc1 1857748294 FYWGOPPWNSWVSB-UHFFFAOYSA-N 216.240 1.782 0 1 BDAF C[C@H]1Oc2cccc3c2[C@H](O1)[C@@H](O)CC3=O 15045297 ZQTNASBNSCQZQC-ZKQGETEISA-N 220.224 1.430 0 1 BDAF COc1ccc(-c2cncnc2)c(C=O)c1O 169699665 KKQZGQKLXWMDNJ-UHFFFAOYSA-N 230.223 1.670 0 1 BDAF CC(C)N1C(=O)CC[C@H]1C(=O)N1CCCCC1 218295 FABNIZAXAVHPMX-NSHDSACASA-N 238.331 1.398 0 1 BDAF CCC[C@@H](O)CC=C[C@@H](O)CCCC(=O)OC 2356376403 SLUGLMGEKXEJJI-VXGBXAGGSA-N 244.331 1.798 0 1 BDAF CC(=O)OCC1CCN(CCF)CC1 28472943 HRXXYXBJNNXYSG-UHFFFAOYSA-N 203.257 1.231 0 1 BDAF CC(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 2356370989 VLAWFCRDSXWJOV-BFLSOPEQSA-N 212.289 1.735 0 1 BDAF CN1C=NC[C@@]12CCc1ccccc1C2 27324999 WRMOAQSALDXXIN-ZDUSSCGKSA-N 200.285 1.888 0 1 BDAF COc1oc(C2=CCCN(C)C2)nc1C 29461908 DEVRQPWBLOYQNR-UHFFFAOYSA-N 208.261 1.711 0 1 BDAF Cc1n[nH]c(O)c1Cc1ccc2c(c1)OCCO2 27709390 SPPCBYHLOBFHEZ-UHFFFAOYSA-N 246.266 1.786 0 1 BDAF O[C@H]1[C@@H](NCC2CC2)[C@@H](c2ccccc2)C[C@H]1O 2356457146 FCZUKGAFEVERGJ-APIJFGDWSA-N 247.338 1.264 0 1 BDAF CC(C)c1cnc2n(C)c(=O)c3ncn(C)c3n12 2356672785 XHYKHFDKPFSNMJ-UHFFFAOYSA-N 245.286 1.043 0 1 BDAF CCN[C@H]1Cc2ccc(OC)c(OC)c2C1 29225590 CLYMSXGRXNBQDU-JTQLQIEISA-N 221.300 1.781 0 1 BDAF O=c1ccc2c3c(c4ccccc4n13)=CCN2O 2356838751 MCSNCXCRGWSYPX-UHFFFAOYSA-N 238.246 1.161 0 1 BDAF O=C1NN=N/C1=C(\O)NCc1ccccc1 377842909 HIECHVWQDPJCKT-HJWRWDBZSA-N 218.216 1.000 0 1 BDAF Cn1cc(-c2ccc(F)cc2)cc(O)c1=O 473247954 KKWSGDOGTQHPLH-UHFFFAOYSA-N 219.215 1.897 0 1 BDAF C[C@@H]1c2cc3c(O)nc(O)nc3nc2C(=O)[C@@H]1C 587562383 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1.946 0 1 BDAF CN(C)c1ccccc1C[S@](=O)c1ncc[nH]1 13746052 HZEGMPTXFDTWCC-QGZVFWFLSA-N 249.339 1.784 0 1 BDAF C1CN[C@H]2[C@@H](C1)[C@H]1CCCCN1[C@@H]1CCCCN12 19339305 BJPDKJGEOOTNHF-LJISPDSOSA-N 249.402 1.992 0 1 BDAF CN1/C(=C2/C=CC(=O)N=C2)Nc2ccccc21 104018182 AHBJXHZTPDBLFD-LCYFTJDESA-N 225.251 1.927 0 3 BDAF CN1CCC2(CC1)C[C@@H]1C[C@@H]3C=C[C@]1(CN2)O3 100629107 IOXUZCGQDWCBPF-SGMGOOAPSA-N 234.343 1.158 0 1 BDAF COC(=O)[C@@H](CN)c1c[nH]c2ccc(F)cc12 27845810 KOAZJWVFXGGYKF-VIFPVBQESA-N 236.246 1.522 0 1 BDAF CCC[C@@H](C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] 103065404 HRHQWNFIERZRJS-SECBINFHSA-N 248.286 1.102 0 1 BDAF CCOCc1ccc([C@H](C)N(O)C(N)=O)o1 26143435 SGRFNQXXXLNXIM-ZETCQYMHSA-N 228.248 1.647 0 1 BDAF CC(=O)OC[C@H]1C=C(c2ccccc2)C(=O)OC1 64559103 JPSCXGHJYWZKGU-LLVKDONJSA-N 246.262 1.806 0 1 BDAF O=c1[nH]ccc(CO)c1CCc1ccc(O)cc1 66075784 YKMQXAWTGCOPNE-UHFFFAOYSA-N 245.278 1.358 0 1 BDAF CC1(C)OC2(CCCCC2)c2c1nnc[n+]2[O-] 27555495 SKOUUGUUGRKVMZ-UHFFFAOYSA-N 235.287 1.535 0 1 BDAF 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CC(C)(C)c1ccc2ncc([C@@H](N)CO)nc2c1 1857543525 HHROFROLSNSXDJ-JTQLQIEISA-N 245.326 1.919 0 1 BDAF Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)N(C)C 1772601059 FWPLGZMQIQEXSV-UHFFFAOYSA-N 232.239 1.206 0 1 BDAF C[n+]1cc[nH]c1SCC(=O)c1ccccc1 13154264 HLWDVRIELKWZTQ-UHFFFAOYSA-O 233.316 1.814 0 3 BDAF Cc1nn(C)c2c1N=C(C1CC1)N1C[C@@H](C)N=C21 101309226 UOTREFZLVOZIDS-SSDOTTSWSA-N 243.314 1.633 0 1 BDAF NC1=NCC(O)=C1c1nc2ccccc2[nH]1 101657725 VTRFMCBBNNFRSJ-UHFFFAOYSA-N 214.228 1.203 0 1 BDAF Cc1cc(O)c2c(=O)c3c(oc2c1)[C@H](O)C[C@H]3O 2356488534 QLQRHWHIJOAONW-HTQZYQBOSA-N 248.234 1.278 0 1 BDAF c1cncc(N2CC[C@]3(C[C@@H]4CCN3C4)C2)c1 38868143 QTFANGXLYPOILI-JSGCOSHPSA-N 229.327 1.756 0 1 BDAF C[C@H]1CN=C(N(C)C)N1CC1CCCC1 36386708 MCWUBPFUFOTKTD-JTQLQIEISA-N 209.337 1.798 0 3 BDAF Nc1c(F)cc(-c2nc3cncnc3[nH]2)cc1F 587134178 AUTPQCDYYKMJHH-UHFFFAOYSA-N 247.208 1.880 0 1 BDAF Cc1ccc2nc(C[S@](=O)CC3CC3)[nH]c2n1 586960632 XAAOSZLGEUZXND-QGZVFWFLSA-N 249.339 1.925 0 1 BDAF CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](N)N=O 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229.235 1.487 0 1 BDAF COC(=O)N(C)COc1ccccc1C=O 40762528 RDAJIOGKCONGMN-UHFFFAOYSA-N 223.228 1.534 0 1 BDAF Cc1cc2c(c(C)c1CCO)[C@@H](O)[C@H](C)C2=O 85948123 ROMHAAKXDLTBQF-OTYXRUKQSA-N 234.295 1.704 0 1 BDAF CN1C[C@H]2CC[C@H](O)[C@H]1CN2Cc1ccccc1 253676216 NHNVWOOBLVBHIJ-KFWWJZLASA-N 246.354 1.326 0 1 BDAF NNC12C[C@@H]3CC(C[C@H](C1)c1ccccc13)O2 299838783 QZVIKIRKUDFDDJ-QLHKPRNWSA-N 230.311 2.000 0 1 BDAF Cc1cccc2nc([C@H](O)C(C)(C)CO)[nH]c12 586901568 SLFXQJLFAJJSKD-NSHDSACASA-N 234.299 1.923 0 1 BDAF Nc1cc(F)c(-c2nc3cncnc3[nH]2)cc1N 587137142 PRVVVWMSZYAQEC-UHFFFAOYSA-N 244.233 1.323 0 1 BDAF Cc1cc2c(cc1F)[C@]1(C=C[C@H](O)OC1)NCC2 962142930 HGWAPALTXYCNSI-ZIAGYGMSSA-N 249.285 1.380 0 1 BDAF O=C1C=C[C@H](O)[C@@H](C=Cc2ccccc2)O1 2356337260 WTKDFCHQROYLGC-NWDGAFQWSA-N 216.236 1.542 0 1 BDAF Cc1ccccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1 103243640 SXZDLSQVUYZUMW-BETUJISGSA-N 244.338 1.677 0 1 BDAF CC(=O)O[C@H]1CCCC[C@@H]1N1CCOCC1 103277154 JAKGGEPYIBFOKO-RYUDHWBXSA-N 227.304 1.193 0 1 BDAF CC(C)Cn1cncc1CN[C@H]1CCCNC1 67447355 YCKHGMDQXHGUCL-LBPRGKRZSA-N 236.363 1.381 0 1 BDAF C[C@@H]1C(=O)O[C@H](CCc2ccccc2)C[C@@H]1O 2356738756 YFMOZEBKHIQFNI-UHTWSYAYSA-N 234.295 1.932 0 1 BDAF CC=CC=C(CO)[C@H](O)[C@H](O)CCC 2356752700 LHCXNDUUQILQIH-MNOVXSKESA-N 200.278 1.003 0 1 BDAF COc1ccc2ccc3nc(C(N)=O)cn3c2c1 34216311 WMTSHXQMGHLANH-UHFFFAOYSA-N 241.250 1.595 0 1 BDAF CCCCCn1cnc2c1ncn1cnnc21 299826425 HIEFOPROAJSFMU-UHFFFAOYSA-N 230.275 1.664 0 1 BDAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](N)N=O 957689021 FBHVSVREPSZGGG-HTQZYQBOSA-N 229.280 1.437 0 1 BDAF N=C(N)c1ccc(NCc2ncc[nH]2)cc1 1857561659 SVKACYREUUILEA-UHFFFAOYSA-N 215.260 1.306 0 1 BDAF C[C@H](CCc1ccc(O)cc1)OS(=O)(=O)O 14503279 OQFZVKBWUAAYAV-MRVPVSSYSA-N 246.284 1.533 0 1 BDAF O=N[C@@H](Cc1ccnc2ccccc12)C(=O)O 169724106 WZDRZRRKALAYNH-NSHDSACASA-N 230.223 1.997 0 1 BDAF C[C@@H](O)[C@@H](O)C=CC=Cc1cccc(O)c1C=O 2356376546 UPAHLPUINKDRNK-MFKMUULPSA-N 248.278 1.516 0 1 BDAF CCCC[C@@H]1OC(=O)C2=C1C[C@@H](O)C=C2 2356347630 KJURTCMSBATNFW-KWQFWETISA-N 208.257 1.719 0 1 BDAF C[C@H]1CC=CCN1NC(=O)c1ccccc1 26019447 NUEJBTLADPVHJY-NSHDSACASA-N 216.284 1.982 0 1 BDAF CCCC1=NN(C(N)=O)[C@](O)(C(F)(F)F)C1 40401624 YHTZBSCXJCGMNW-SSDOTTSWSA-N 239.197 1.178 0 1 BDAF CNC[C@H](O)c1ccc(O)c(CC(C)C)c1 85510750 RNBMYVYNSXEUSQ-ZDUSSCGKSA-N 223.316 1.844 0 1 BDAF biogenic,in-vitro C[C@@H](O)CC[C@@H]1OC(=O)c2ccc(O)cc21 238774457 IMUDJPJBCPARAW-HQJQHLMTSA-N 222.240 1.765 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cc3cn[nH]c3cc2[nH]1 587126731 XWLQHBYRAFHFIR-FWOIEVBISA-N 233.250 1.797 0 1 BDAF C[C@@]12C[C@@H]1CCc1cc3c(O)nc(O)nc3nc12 587560956 DDLZNHLETOXICQ-WPPNPWJKSA-N 243.266 1.660 0 1 BDAF Cn1nc(O)c(C(=O)O)c1COc1ccccc1 1857557746 DYMIFCDYKKQDNF-UHFFFAOYSA-N 248.238 1.403 0 1 BDAF COc1cc(C=O)cc2c1O[C@H](C(C)(C)O)C2 14884793 SIJUHIXUUWXJHW-NSHDSACASA-N 236.267 1.582 0 1 BDAF CC(C)CN1CCN(c2cccccc2=O)CC1 28000657 WVULEUDLBHHLHZ-UHFFFAOYSA-N 246.354 1.825 0 1 BDAF COc1cc2nc(CF)[nH]c(=O)c2cc1OC 103185038 PYKWICSZYWAJDC-UHFFFAOYSA-N 238.218 1.410 0 1 BDAF O=c1[nH]nc(-c2ccccc2)n1-n1cccc1 1649672 WRTUXDZNZDHHAK-UHFFFAOYSA-N 226.239 1.351 0 1 BDAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cccn1C)C2 103235768 RMRZHWOCIQRZQI-GDNZZTSVSA-N 248.326 1.807 0 1 BDAF COc1cccc2c1C[C@@H]1CNC[C@@H]2C1 101027507 MTWWZHMZOAQABR-ZJUUUORDSA-N 203.285 1.944 0 1 BDAF C[C@H](O)[C@](C)(O)CCC[C@H]1C[C@H]1CC(=O)O 2356806717 VXAQATSKSFDXMV-QFOLPQNPSA-N 230.304 1.399 0 1 BDAF CC(C)c1c(CO)n(C)n(-c2ccccc2)c1=O 34083506 DGXFYROLSAYIBJ-UHFFFAOYSA-N 246.310 1.792 0 1 BDAF COc1ccc(C(=O)[C@@H](CO)CN(C)C)cc1 40394458 QAERLNNBWZMCGT-LLVKDONJSA-N 237.299 1.048 0 1 BDAF C[n+]1cccc2c1CC[C@@H]1[C@@H](O)CCC[C@H]21 40685304 BUNWWTMFKMOFPX-OSMZGAPFSA-N 218.320 1.702 0 1 BDAF CCCCCOc1ccc2nncn2n1 49051824 TZGLBVXDKIDQSF-UHFFFAOYSA-N 206.249 1.693 0 1 BDAF C[C@@H](O)/C=C/[C@H]1[C@H](CO)C[C@H](O)CC1(C)C 96911129 WEVMBOVJPQRPQV-OVPAZRRRSA-N 228.332 1.329 0 1 BDAF Cc1nc2ccc(OS(=O)(=O)O)cc2s1 299822898 PVDGYNXWBYQEEM-UHFFFAOYSA-N 245.281 1.786 0 1 BDAF Cc1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1 586893153 WLQFQIFRUURZDM-MRVPVSSYSA-N 234.255 1.249 0 1 BDAF Oc1cccc([C@@H](O)c2nc3cccnc3[nH]2)c1 586888847 DFATZFWZYAYHKC-LLVKDONJSA-N 241.250 1.745 0 1 BDAF S=C1Oc2ccccc2C2=NCCCN12 196249072 HKDJCRDJEKJPFA-UHFFFAOYSA-N 218.281 1.816 0 1 BDAF COc1cc(C)c2c(c1O)C(=O)O[C@H](C)C2 13459427 LBKKWDZRPZHFNQ-SSDOTTSWSA-N 222.240 1.811 0 1 BDAF biogenic,in-vitro CCCC=CC=C[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1CO 2356349160 UOYPTGKFAQWZSS-RFGFWPKPSA-N 240.343 1.639 0 1 BDAF Cc1ccc2c(n1)sc1c(=O)nn[nH]c12 3645591 XPNLYKTVHBISJO-UHFFFAOYSA-N 218.241 1.236 0 1 BDAF COc1ccc(C2=NNC[C@H]2C)c(OC)c1 103213101 GFUPCMMBLSYXAC-MRVPVSSYSA-N 220.272 1.647 0 1 BDAF COC1=CC2=CC=N[C@H]3C=CNC(=C1OC)[C@@H]23 2356398822 DLRZUOXGCSITOV-ONGXEEELSA-N 230.267 1.501 0 1 BDAF CC(C)N[C@@H]1COc2cccc(C(N)=O)c2C1 26725029 FVAVMEQKDWJQEM-VIFPVBQESA-N 234.299 1.087 0 1 BDAF COC(=O)c1cc(Cl)[n+]([O-])c2c1CCCC2 84655558 MGKZOUAHLWPILO-UHFFFAOYSA-N 241.674 1.639 0 1 BDAF C[C@@H](CCSC(=O)N(C)C)N(C)C 40935146 DUVFOBLWKVSIIW-QMMMGPOBSA-N 204.339 1.741 0 1 BDAF N=C(N)N1C[C@H]2[C@H]3CC[C@@H]([C@H]4CC[C@H]43)[C@H]2C1 261130139 KZRQYRWHUJFGOO-ROUNHJLISA-N 219.332 1.494 0 1 BDAF N[C@H](c1ccsc1)c1nc2cnncc2[nH]1 587028060 VNYYCNRTZXCBGP-SECBINFHSA-N 231.284 1.463 0 1 BDAF Cc1c(F)ccc2nc([C@H](N)C3COC3)[nH]c12 587256147 YXDQNDCWUMZQFS-SNVBAGLBSA-N 235.262 1.657 0 1 BDAF C=C(NC(C)=O)c1nc2cncc(C)c2[nH]1 587202966 JHDNIOWORPJVNN-UHFFFAOYSA-N 216.244 1.373 0 1 BDAF Cc1sc2nc(O)n(O)c(=O)c2c1C 1857630562 JBTUJZWNKYXXKL-UHFFFAOYSA-N 212.230 1.018 0 1 BDAF CC(=O)O[C@H]1[C@H](O)[C@@H]2CC[C@@]1(C)C2(C)C 14860420 QRRSWTCVSAQEPQ-MIZYBKAJSA-N 212.289 1.735 0 1 BDAF endogenous,in-man CC(C)Oc1c(-c2ccc(F)cc2)c(=O)c1=O 2154114 URYAHKRMGGSXND-UHFFFAOYSA-N 234.226 1.876 0 1 BDAF CCC[C@H](O)CC=C[C@@H](O)CCCC(=O)OC 2356376399 SLUGLMGEKXEJJI-NWDGAFQWSA-N 244.331 1.798 0 1 BDAF O=C1CSc2nc3ccccc3n2/C=N/N1 101511164 ANYAGMBJIYRZTF-IZZDOVSWSA-N 232.268 1.050 0 1 BDAF CCCN1C(=O)OC[C@@H]1Cc1cncn1C 29317141 SSRVKOVWXIBSKB-JTQLQIEISA-N 223.276 1.193 0 1 BDAF CCNC=C1N=C(c2ccc[nH]2)C=C1OC 2356531832 NEHAMMJFGWXOCX-UHFFFAOYSA-N 217.272 1.799 0 1 BDAF CC(=CCc1cc(C(=O)O)ccc1O)CO 2356827254 HOSRDVYFIODRKS-UHFFFAOYSA-N 222.240 1.572 0 1 BDAF CC1=C[C@@H]2O[C@H](C[C@H](C)O)C[C@H](C)[C@H]2C[C@H]1O 2356836979 LFSDIJOJOMGZFF-OKCSDGMISA-N 240.343 1.878 0 1 BDAF CCC(=O)N1CCCC[C@H]1c1cnccn1 72187717 VCZGHZIFTYBASX-NSHDSACASA-N 219.288 1.940 0 1 BDAF Cc1cccc(-n2cc3nc(C)[nH]c(=O)c3n2)c1 45283881 AHVDFDGMOOCNRJ-UHFFFAOYSA-N 240.266 1.726 0 1 BDAF Cc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O 96908052 VXTVXKNGQJWYSP-GFCCVEGCSA-N 230.311 1.274 0 1 BDAF Cn1ccc(-c2ccc3c(O)nc(O)nc3n2)c1 587558996 VUBWZQLJCWSHNG-UHFFFAOYSA-N 242.238 1.442 0 1 BDAF Cc1ccc(C)c2[nH]c(C[C@H](O)CC(=O)O)nc12 586886912 CJBPQYAIOANKBZ-VIFPVBQESA-N 248.282 1.558 0 1 BDAF C=C(NC(C)=O)c1nc2ccc(CCO)cc2[nH]1 587202281 DSSOPNYDWSGMBK-UHFFFAOYSA-N 245.282 1.205 0 1 BDAF O=C(O)[C@H]1CC=C[C@H]2CCN(C3CC3)C(=O)[C@H]12 13829825 GDANCNZVAKZHEI-LSJOCFKGSA-N 235.283 1.274 0 1 BDAF COc1cccc(O[C@@H](C)C2=NCCN2)c1C 27710192 FUXVROBXJAUSTA-JTQLQIEISA-N 234.299 1.773 0 1 BDAF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C=O 4143586 QASAPXQTIPKIPB-JSGCOSHPSA-N 230.311 1.759 0 1 BDAF O=C1CCCN2C[C@@H]3CCN[C@@H]4CCC[C@@H]([C@@H]12)[C@@H]34 2356425933 NLSTZAFFNDSJGQ-PRSHDEELSA-N 248.370 1.428 0 1 BDAF C[C@H](CC(=O)O)C[C@@]1(O)C[C@@H]2CC[C@@H]1CN2C 100782469 YWVYEZNFPRWGMM-HNCHTBHHSA-N 241.331 1.333 0 1 BDAF endogenous,in-man CCOC(=O)[C@@H]1C(=O)CC(=O)[C@H]2CCCC[C@H]21 102955177 MPDGNQLGWZNXNN-SBMIAAHKSA-N 238.283 1.514 0 1 BDAF Cc1nnc2c([n+]1[O-])C(C)(C)OC21CCCCC1 27551914 NKPMQJJTSAOAQP-UHFFFAOYSA-N 249.314 1.843 0 1 BDAF C[C@@]1(C(=O)O)OC(=O)C(=Cc2ccccc2)O1 2356816105 CXQNWERAIOVCAY-LBPRGKRZSA-N 234.207 1.402 0 1 BDAF CCN1c2ccccc2Cc2c1nc[nH]c2=O 25970878 RYDGPYSUWDKTQN-UHFFFAOYSA-N 227.267 1.832 0 1 BDAF Clc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1 1911572907 DMDCNPUUEFFDRN-OVYXKVPISA-N 224.691 1.864 0 1 BDAF c1ccc2c(c1)-c1ncnn1Cc1cncn1-2 45288717 AKRXCNKGZVHBKU-UHFFFAOYSA-N 223.239 1.493 0 1 BDAF COc1ccc2c(CC(=O)O)c(O)[nH]c2c1 957950231 DHIXBMSQSDIONP-UHFFFAOYSA-N 221.212 1.509 0 1 BDAF N[C@H](N=O)c1cn(-c2cccc(Cl)c2)nn1 958520488 XBMNJFGHVIPZFK-SECBINFHSA-N 237.650 1.644 0 1 BDAF COc1cc2c(c(O)c1C)C(=O)CC[C@H]2O 13480575 ZDFOMFPCBOUZSD-MRVPVSSYSA-N 222.240 1.719 0 1 BDAF Cn1cc(O)nc1NC(=O)Nc1ccncc1 169719808 BBXMSJNAPVRIMM-UHFFFAOYSA-N 233.231 1.165 0 1 BDAF Cc1ccc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)o1 101570665 ORHMDEPRGDBBCN-QWRGUYRKSA-N 234.299 1.270 0 1 BDAF O=C1CCCN(c2cccc(Cl)c2)N1 28765350 MCVFKVBPAHINTM-UHFFFAOYSA-N 210.664 1.971 0 1 BDAF CO[C@H]1Nc2ncccc2C(=O)N2CCC[C@@H]12 29572107 JCFIWBJSFAROSG-GXSJLCMTSA-N 233.271 1.084 0 1 BDAF CCOC(=O)c1c(C)nc2c(cnn2CC)c1N 26576024 NHVOEQJTKXYLBB-UHFFFAOYSA-N 248.286 1.519 0 1 BDAF CSC=C1NC(=O)C(NC(C)=O)=C1SC 2356796715 NLSSAAYJAFOHJO-UHFFFAOYSA-N 244.341 1.031 0 1 BDAF O=C(O)[C@@]12C[C@@H]3C[C@H](C1)[C@@H]2C=C3P(=O)(O)O 195431602 SXBBKMOVSMMCCS-NBBQQVJHSA-N 244.183 1.179 0 1 BDAF Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 263620269 BJCZMMOGTXVENP-UHFFFAOYSA-N 230.223 1.735 0 1 BDAF in-vitro S=C1O[C@H]2[C@H]3[C@@H]4[C@@H]5C[C@H]3[C@@H]3[C@H]5[C@@H]([C@@H]4O1)[C@H]23 299814511 KYWFAWBRODSSIP-RESISTJTSA-N 220.293 1.443 0 1 BDAF Cc1cc(O)n(-c2cc(O)cc(C(=O)O)c2)c1O 587926108 LFAOSTBXBSUVGJ-UHFFFAOYSA-N 249.222 1.601 0 1 BDAF COc1ccc2nc([C@@](C)(O)C(C)C)[nH]c2n1 586891033 RWBOZRJQSYGNMA-LBPRGKRZSA-N 235.287 1.830 0 1 BDAF CCC(=O)Cn1c(C(=O)OC)cc2occc21 1772578824 AVSKDWXOIDMUMY-UHFFFAOYSA-N 235.239 2.000 0 1 BDAF O=C(c1ccc(F)o1)N1C[C@H]2CNC[C@@H](C2)C1 101570862 YTKDGWHLDZNCMB-RKDXNWHRSA-N 238.262 1.100 0 1 BDAF C[n+]1cccc2c1CC[C@H]1[C@H](O)CCC[C@@H]21 26260956 BUNWWTMFKMOFPX-ZKYQVNSYSA-N 218.320 1.702 0 1 BDAF CC[C@H](O)[C@@H]1C[C@@H](CC=CC(=O)O)CO1 2356462934 JWXVXVPNKJNCSL-UTLUCORTSA-N 214.261 1.193 0 1 BDAF COc1[nH]c2cccc3c2c1CCNC3=O 27555294 DXSYUFITKMNQME-UHFFFAOYSA-N 216.240 1.462 0 1 BDAF c1ccc([C@@H]2CO[C@@H](C3=NCCN3)CO2)cc1 73310317 MPFNVJVLRBBPHX-NWDGAFQWSA-N 232.283 1.145 0 1 BDAF O=c1c(-c2cccnc2)c[nH]n1-c1cnccn1 43195341 XAARECBLMMZASH-UHFFFAOYSA-N 239.238 1.018 0 1 BDAF COC1=C[C@@H]([C@@H](O)/C=C/C(C)C)OC1=O 82047601 VOYDDLWAYRGPSQ-HXQNXIEXSA-N 212.245 1.015 0 1 BDAF CNc1ccc(-c2ccncc2)nc1C(N)=O 653801647 UWTHLLOIVQONEK-UHFFFAOYSA-N 228.255 1.284 0 1 BDAF NCc1nc2cccc3c2c(c1CC(=O)O)CC3 587211774 WMRSJKHWNSRUJE-UHFFFAOYSA-N 242.278 1.419 0 1 BDAF CC(C)[C@](C)(O)c1nc2ccc(C(N)=O)cc2[nH]1 586885504 BQTNATGVMSZDLR-ZDUSSCGKSA-N 247.298 1.525 0 1 BDAF CC(C)Oc1ccccc1OCC1=NCCN1 13805967 ZRUHGVAUKVWJED-UHFFFAOYSA-N 234.299 1.854 0 1 BDAF C[C@@H]1CC(=O)NN=C1c1ccc2c(c1)NCCO2 3781025 FKNGGIVXAZWJLM-MRVPVSSYSA-N 245.282 1.351 0 1 BDAF CCNC(=O)OCCOc1ccc(OC)cc1 26387377 CTBAJXKZBDPSRU-UHFFFAOYSA-N 239.271 1.820 0 1 BDAF O=C(O)c1cc(C(=O)O)c2ccc(O)cc2n1 101249340 NUFALLGEZRKRHG-UHFFFAOYSA-N 233.179 1.337 0 1 BDAF O[C@H]1C[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)N2 26641787 GDXUHGVVRIPSQZ-XWLWVQCSSA-N 238.718 1.704 0 1 BDAF O=c1ccc(-c2cccc(-n3ccnc3)c2)n[nH]1 29210707 KDLOKZZZQSXJSM-UHFFFAOYSA-N 238.250 1.623 0 1 BDAF Cc1c(O)c2cc(O)c(CO)cc2oc1=O 2356719248 SAQUQCWDGVVTPB-UHFFFAOYSA-N 222.196 1.005 0 1 BDAF CC[C@@](C)(O)CCCCC[C@@]1(O)C=CC(=O)O1 2356829547 IZLDOOASAKSGBW-OLZOCXBDSA-N 242.315 1.900 0 1 BDAF NCCC(CCN)C(=O)Cc1ccccc1 40829427 GWIBZKSBLOHLAI-UHFFFAOYSA-N 220.316 1.112 0 1 BDAF Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O 95592457 SGPNLBSMFCLLAE-MNOVXSKESA-N 216.284 1.102 0 1 BDAF CC1CCC2(CCC(=O)N2CCCO)CC1 96019347 XBDFZVUQNHVLDA-UHFFFAOYSA-N 225.332 1.940 0 3 BDAF C[C@H]1CCC[C@]2(CC[C@@H](O)[C@@H](C)O2)O1 232406404 FHLZKMYUVAGRFB-ZDCRXTMVSA-N 200.278 1.832 0 1 BDAF COc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cn1 587248738 CUANVHBNUCFIMY-UHFFFAOYSA-N 241.254 1.441 0 1 BDAF C[C@@H](O)Cc1nc2c(Cl)ccnc2[nH]1 586888076 BDLSTWIWBIQTSR-RXMQYKEDSA-N 211.652 1.535 0 1 BDAF N[C@H](c1ccsc1)c1nc2ccnc(O)c2[nH]1 587027129 PQFNOGPNWCQPPP-MRVPVSSYSA-N 246.295 1.773 0 1 BDAF Cc1cc(F)c2[nH]c([C@@]3(N)CCOC3)nc2c1 587248467 QPKCLLDQINAZNI-GFCCVEGCSA-N 235.262 1.585 0 1 BDAF C=C(NC(C)=O)c1nc2c(C)ccnc2[nH]1 587204650 YZSPYAZWNKNBOB-UHFFFAOYSA-N 216.244 1.373 0 1 BDAF N=c1ccc2c(Cn3ccnc3)ccc(O)c2[nH]1 1857599623 VOMRBSYEEJNXDI-UHFFFAOYSA-N 240.266 1.598 0 1 BDAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C 14724557 DTYNBONEAKXFNI-ZDUSSCGKSA-N 244.294 1.697 0 1 BDAF O=C1CC[C@@]23CCCN2C(=O)CCC[C@@H]3C1 13813402 UGUFPWZBIJKXEB-ZWNOBZJWSA-N 221.300 1.901 0 3 BDAF C[C@@H]1[C@H]2C[C@@]3(C)C(=O)c4ccoc4C[C@@]13C(=O)O2 14615366 VELKOVXJPRJRNU-FFQAGHOLSA-N 246.262 1.976 0 1 BDAF O=c1cc(C2(c3ccccc3)CC2)[nH][nH]c1=O 205762846 RPGUWXSOVJOVCU-UHFFFAOYSA-N 228.251 1.143 0 1 BDAF C[C@H](O)c1cn2c3c(cccc13)C(=O)NCC2 13584518 ORGASAWJOVWBIJ-QMMMGPOBSA-N 230.267 1.438 0 1 BDAF CCC(=O)N[C@@H](CC(=O)c1ccccc1)C(=O)O 26652287 IJINILPAVBINDJ-JTQLQIEISA-N 249.266 1.239 0 1 BDAF O=C1OCC[C@@]12CN(Cc1ccccc1)N=N2 1653398 SXZUDTSBHCCXQT-GFCCVEGCSA-N 231.255 1.555 0 1 BDAF CC1(C)C[C@H]2[C@@H]1C[C@H]1O[C@@H]2CC[C@H](O)[C@@]1(C)O 2356419667 ZVDMJEKDXPQFRO-BOLQPFPPSA-N 240.343 1.712 0 1 BDAF C[C@@]12CC[C@@H](N)[C@](CO)(Cc3ccc(O)cc31)C2 100768756 TYULFMDMDFGHME-QLFBSQMISA-N 247.338 1.696 0 1 BDAF Nc1nnc(CCC(=O)c2cccs2)s1 66104201 ODSWRTIXISBLTP-UHFFFAOYSA-N 239.325 1.997 0 1 BDAF in-vitro C[C@H](O)[C@H](C)C(=O)[C@@H]1CO[C@@H]2O[C@H](C)[C@H](C)[C@@H]12 2356328414 UXJIQWCHCFRCDF-VFVVQXMNSA-N 242.315 1.216 0 1 BDAF CCN(CC)C(=S)SCC1=CCOC1=O 71331644 SHHWJCVZAMMUBG-UHFFFAOYSA-N 245.369 1.830 0 1 BDAF CCc1nc(C(=O)OC)nn1-c1ccc(F)cc1 72177874 VCLRTDZWRPHYJZ-UHFFFAOYSA-N 249.245 1.755 0 1 BDAF NC[C@H](CCCCc1ccccc1)c1nn[nH]n1 36143289 MKQPQELZPHLDSA-LBPRGKRZSA-N 245.330 1.655 0 1 BDAF C[C@H](N)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 45338067 SSLCIOOOMHRNSM-JGGZEWDASA-N 247.346 1.316 0 1 BDAF N[C@]1(c2nc3c(Cl)ccnc3[nH]2)CCOC1 587247828 ZKBLVGBSXKXFOP-SNVBAGLBSA-N 238.678 1.186 0 1 BDAF O=C1C=C(O)C[C@@H](c2ccc(O)cc2)O1 155235191 ZYKCJKCJUYTNHP-JTQLQIEISA-N 206.197 1.822 0 1 BDAF CCCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 29546535 MVASIEPPLVXOIJ-UHFFFAOYSA-N 245.282 1.759 0 1 BDAF O=[S@@]1SC(=S)[C@@H]2C=CC=C[C@H]21 1656595 WRTNFGRDPACJHT-VCGAMNKESA-N 202.325 1.835 0 1 BDAF CCCSc1cccc(OS(C)(=O)=O)n1 103179396 IKQNGFXFVBRSAL-UHFFFAOYSA-N 247.341 1.922 0 1 BDAF CO[C@@H]1C=CC(=O)N1C(=O)CCc1ccccc1 2356487048 MRNPTAZQENDIGM-CQSZACIVSA-N 245.278 1.517 0 1 BDAF CC(=C[C@@H](C)Nc1ncnc2[nH]cnc12)CO 2356598629 VSWAGMJYHDOWMI-MRVPVSSYSA-N 233.275 1.092 0 1 BDAF CC=C[C@@H](O)[C@@H](O)C=Cc1cccc(O)c1C=O 2356632275 YUQDGJSYYKKISE-KGLIPLIRSA-N 248.278 1.516 0 1 BDAF CC[C@@H]1CCC(O)=C2C=C(CO)C(=O)O[C@@H]21 2356719895 KPDHBJMYFIFZIJ-RDDDGLTNSA-N 224.256 1.463 0 1 BDAF CC(=O)OC/C(C)=C/CC[C@](C)(O)CC(=O)O 138253009 JOYLASSUVMVSGN-LHXVZLOVSA-N 244.287 1.502 0 1 BDAF CC(=O)O[C@H]1[C@H](O)[C@H]2CC[C@@]1(C)C2(C)C 257525167 QRRSWTCVSAQEPQ-MWGHHZFTSA-N 212.289 1.735 0 1 BDAF endogenous,in-man c1coc(CNC2=NCc3cccnc3N2)c1 299853193 HCVLIYPVHNOPLS-UHFFFAOYSA-N 228.255 1.746 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@H](F)CCC3 587370191 VKPUTLFKALEPSE-SSDOTTSWSA-N 235.218 1.783 0 1 BDAF CCOC(=O)Cc1nc2cc3cn[nH]c3cc2[nH]1 587777716 WMNUSDHWNBDAML-UHFFFAOYSA-N 244.254 1.545 0 1 BDAF CN[C@@H](c1cccnc1)c1nc2cncnc2[nH]1 587227178 WBLGGQQFXHMDBZ-JTQLQIEISA-N 240.270 1.057 0 1 BDAF O=C(O)C/C=C1/NC(=O)c2ccccc2N1 957725147 HGJHVYHOHBXRPV-WEVVVXLNSA-N 218.212 1.158 0 1 BDAF Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1 148750368 KEGNDIGJIMTBJP-UHFFFAOYSA-N 216.240 1.482 0 1 BDAF CSc1cc(F)ccc1NCC1=NCCN1 13473764 XBBHVMXFPPVGMX-UHFFFAOYSA-N 239.319 1.961 0 1 BDAF Nc1nc(N)c2c(n1)N[C@H](c1ccccc1)CN2 13474457 IZJDAHCBVJUGIG-QMMMGPOBSA-N 242.286 1.220 0 1 BDAF O=c1ccc2cc(-c3ccncn3)ccc2[nH]1 26165324 TXZUXHSPXGCFKT-UHFFFAOYSA-N 223.235 1.985 0 1 BDAF NC(=O)c1cccc2[nH]c(C3CCNCC3)nc12 8745 MROJQXLTTDOCPY-UHFFFAOYSA-N 244.298 1.129 0 1 BDAF CSc1cc(NC(C)=O)nc2[nH]cnc12 1562958 FSTQMDHLFZIBMW-UHFFFAOYSA-N 222.273 1.638 0 1 BDAF CC(C)C(=O)OC[C@@H](C)OC(=O)C(C)C 1694795 FMUBMNLDVUXTMG-SECBINFHSA-N 216.277 1.773 0 1 BDAF C1[C@H]2[C@H]1[C@H]1C3C4[C@H]5[C@@H]6C[C@H]6[C@H]4C14CNCC54[C@H]32 101414968 QOLZMXFTTULWPW-SXHYWRDBSA-N 225.335 1.600 0 1 BDAF COC(=O)C1=C(c2cccn2C)C[C@@H]2CC[C@@H]1O2 101501309 HDQQOCQTLVPRHR-CABZTGNLSA-N 247.294 1.903 0 1 BDAF O=C1C[C@@H](O)C[C@H](C=Cc2ccccc2)O1 2356489129 LATSAVAHDMSYNE-RYUDHWBXSA-N 218.252 1.766 0 1 BDAF CC(=O)Nc1cncc(-c2cnc(N)nc2)c1 73168385 YRPMVGSDYFZYLY-UHFFFAOYSA-N 229.243 1.079 0 1 BDAF Cc1cccc(NC(=O)[C@@H]2CCCN(C)C2)n1 40566125 CHXSXWUVSWNQCL-LLVKDONJSA-N 233.315 1.670 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)C=CCCC3 587561786 LERFIPGHIILMMR-UHFFFAOYSA-N 229.239 1.786 0 1 BDAF CCNC(=O)CCc1nc2c(C)nc(C)cc2[nH]1 587231538 YLBJDMAWAVESPG-UHFFFAOYSA-N 246.314 1.643 0 1 BDAF CC(C)(C)CNc1nccc(=N[C@H]2CCNC2)[nH]1 1857595303 HFJSBLSTDQGNRQ-JTQLQIEISA-N 249.362 1.130 0 1 BDAF CN(C)c1ncc(C(=O)O)c(-c2ccccc2)n1 27194740 DDLMFPAHKWDAQB-UHFFFAOYSA-N 243.266 1.908 0 1 BDAF CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CC(N)=O 6437821 DTTWYUOTCFBTHI-JFGNBEQYSA-N 213.321 1.685 0 1 BDAF Clc1ccc(OC[C@@H]2N[C@H]3C=C[C@H]32)cn1 6040326 NQMPWENFPVIKKW-UTLUCORTSA-N 222.675 1.640 0 1 BDAF CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 101459858 VXYZSJHPWNYHBZ-KYXWUPHJSA-N 205.257 1.204 0 1 BDAF CC(=CCO)COC(=O)c1ccc(O)cc1 2356448120 PPUNWCBBLYYUCQ-UHFFFAOYSA-N 222.240 1.488 0 1 BDAF COC(=O)CCCCCC(=O)[C@H](N)CSC 103178428 VYOZTVHATXMFKW-SECBINFHSA-N 247.360 1.369 0 1 BDAF C[C@H](O)C=C[C@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C 2356377880 OJGKTHCXUFNMIQ-KQXIARHKSA-N 228.332 1.472 0 1 BDAF C[S@@](=O)(Cc1cnc(Cl)s1)=NC#N 103215634 UODDNZRPRJHSKI-CYBMUJFWSA-N 235.721 1.875 0 1 BDAF O=C(N[C@H]1COC1=O)c1cccc2ccccc12 58541847 MMOYWBVFBJQWKM-LBPRGKRZSA-N 241.246 1.495 0 1 BDAF CS(=O)(=O)c1ccc2c(c1)CNCCC2 27551835 YYBLSOFLVWZZIK-UHFFFAOYSA-N 225.313 1.126 0 1 BDAF CCCCNc1nc2cc(N)ccc2c(=O)o1 27527269 SQINYRJYMDMJFB-UHFFFAOYSA-N 233.271 1.982 0 1 BDAF CC1=C2C(=O)Nc3ccccc3[C@@H]2NC(=O)N1C 40379040 UREPLGHGBZWAIB-NSHDSACASA-N 243.266 1.609 0 1 BDAF CC(C)C[C@@H](C)[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618080 FEFSWWMYJINUMK-HLTSFMKQSA-N 214.261 1.685 0 1 BDAF in-man CCNc1nc2ccsc2c(=O)n1CC 299868179 RCXSBYYVNPYIFK-UHFFFAOYSA-N 223.301 1.910 0 1 BDAF CC(C)[C@](C)(O)c1nc2cncnc2[nH]1 586893047 YYPLNXVTLJYNLL-JTQLQIEISA-N 206.249 1.216 0 1 BDAF COc1nccc2nc([C@@H](N)[C@H](C)F)[nH]c12 587121980 AWJQAHIMPNSIHC-FSPLSTOPSA-N 224.239 1.324 0 1 BDAF CSCc1nc2nc(O)nc(O)c2cc1C 587563598 UJOKDWZRCPAGNI-UHFFFAOYSA-N 237.284 1.607 0 1 BDAF Cc1cc2ncn(C[C@@H](N)N=O)c2cc1C 957968176 NXIJTYQNBCGRAZ-NSHDSACASA-N 218.260 1.704 0 1 BDAF C=C1NC(=O)C=C1c1ccc(C(=O)O)cc1 1857574781 NMDGQLNWVCEMIF-UHFFFAOYSA-N 215.208 1.412 0 1 BDAF O=C1C=C[C@]2(C[C@H](O)[C@H](c3ccccc3)O2)O1 13409991 HQBGZDWOMDYFLH-DRZSPHRISA-N 232.235 1.318 0 1 BDAF Cc1cc(O)n2nc(-c3ccco3)nc2n1 18068572 SYIFOVZUPFXOCG-UHFFFAOYSA-N 216.200 1.398 0 1 BDAF CCc1cncc([C@H]2CN3CC[C@H]2C3)n1 13448262 IWRPWPBGAJHHHO-ONGXEEELSA-N 203.289 1.458 0 1 BDAF CCCC=CC=CC=C[C@@H]1OCC[C@H](O)[C@H]1O 2356334182 AVLDYOYSUDIRTQ-MELADBBJSA-N 238.327 1.966 0 1 BDAF O=C1c2ccccc2[C@@H](O)N1c1cccnc1 4916239 ZUSXTKKVTBWCIE-GFCCVEGCSA-N 226.235 1.733 0 3 BDAF aggregator CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1O 61959116 WYZOSZAJVFLARG-QWHCGFSZSA-N 233.311 1.807 0 3 BDAF CC=C1OC(=O)c2c1ccc(OC)c2O 2356538984 YCVXJZRPLHJINO-UHFFFAOYSA-N 206.197 1.932 0 1 BDAF CCO[C@@H]1C[C@@H](O)[C@H](O)c2ccccc21 2356659477 FULAPGWCXVCLLQ-IJLUTSLNSA-N 208.257 1.562 0 1 BDAF CC=CC=CC=C[C@@H]1C[C@H](O)C[C@@H](O)[C@@H]1CO 2356721363 BYESQVJTEBUKLA-XJFOESAGSA-N 238.327 1.415 0 1 BDAF Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1 34181756 YHOMDZMYCWJHFA-WPRPVWTQSA-N 223.707 1.533 0 1 BDAF Cc1nnc2ncc(-c3ccc(F)cc3)nn12 39249803 RPESHMNOVVZIAA-UHFFFAOYSA-N 229.218 1.634 0 1 BDAF OC1(c2nc3ccc(F)cc3[nH]2)CCOCC1 586913495 LWMBAODDVRVHMM-UHFFFAOYSA-N 236.246 1.700 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)c(F)cc2[nH]1 587233892 BLDDEXBWZFRPCH-YUMQZZPRSA-N 247.273 1.860 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccc(O)cc2[nH]1 587125141 RKLSCDHCIRYNEE-ANLVUFKYSA-N 209.224 1.626 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cc(Cl)ncc2[nH]1 587121995 BAELXFUGBIBSEN-SPGJFGJESA-N 228.658 1.969 0 1 BDAF CC1=C[C@H](O)CC(C)(C)[C@]12CC[C@@](C)(O)O2 15169309 SJZGKFZUNCXEEW-DRZSPHRISA-N 226.316 1.981 0 1 BDAF endogenous,in-man c1ccc(CNc2nncc3[nH]cnc23)cc1 13218867 OMCMGFHSYKSIQQ-UHFFFAOYSA-N 225.255 1.965 0 1 BDAF CC1(C)CC(N2CCOCC2)=CC(=S)N1 169298940 ZHRSRVGGYLIBGB-UHFFFAOYSA-N 226.345 1.302 0 3 BDAF CCc1cncc([C@H]2CN3CCC2CC3)n1 13448187 MYVMIBBJDKTHGQ-LBPRGKRZSA-N 217.316 1.848 0 1 BDAF CCC[C@@H]1OC(=O)CCCC=C[C@@H](O)[C@H]1O 2356452193 IZFXFVSOQMEZKB-JFGNBEQYSA-N 228.288 1.160 0 1 BDAF S=C1NCCN1C(=S)Nc1ccccc1 6578378 NDCHBIWASCMKRO-UHFFFAOYSA-N 237.353 1.574 0 1 BDAF CC(C)=CC[C@@H]1C[C@H](CO)[C@H](CO)C1=O 2356416376 RIQBPOOLFXBSPM-MXWKQRLJSA-N 212.289 1.149 0 1 BDAF Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1 103269037 ORDPXOCNLOPGLX-UHFFFAOYSA-N 244.294 1.971 0 1 BDAF O=C(O)C[C@H](O)C[C@H](O)CCc1ccccc1 29571390 RHVDBYDDYIUVKS-VXGBXAGGSA-N 238.283 1.206 0 1 BDAF O=C(O)c1cc(C(=O)O)c2c(F)cccc2n1 26382963 OCDYKNJQANLPQN-UHFFFAOYSA-N 235.170 1.770 0 1 BDAF COC(=O)/C=C/C[C@H]1OCCC[C@@H]1OC(C)=O 28459367 HTLGWWBSQCEHAK-JZAOELKXSA-N 242.271 1.216 0 1 BDAF Nc1c2c(nc3c1[C@H](O)CCC3)CCC2 3775472 FYOHIBXPYGHFMU-SNVBAGLBSA-N 204.273 1.522 0 1 BDAF biogenic CC(C)N(CCO)CCC(=O)c1ccccn1 45358340 DBOOOGVUJADXCO-UHFFFAOYSA-N 236.315 1.357 0 1 BDAF CCC(=O)N1CCCN(C(=O)c2ccccc2)C1 45348857 NMASNFABHVMBQF-UHFFFAOYSA-N 246.310 1.729 0 1 BDAF CO[C@@H](C)CCOCN1C=CN(C)/C1=C/N=O 148114689 SYNSRPRFYOYMKQ-DFYQSJSGSA-N 241.291 1.669 0 1 BDAF COC(=O)/C=C/SC(=S)[C@H]1CCC=C1N 254095562 BJZUSOSUIXMSQC-XPPMVYLVSA-N 243.353 1.986 0 3 BDAF Nc1nc(N)c(N=O)c(OCc2ccncc2)n1 13778040 BBSXXLUWISWPMK-UHFFFAOYSA-N 246.230 1.013 0 1 BDAF O=C1C=C2CC[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 14615510 KLUZWGITOFOKBO-FOGDFJRCSA-N 205.257 1.239 0 1 BDAF CC(=O)Nc1ccc(C2=NNC(=O)[C@H](C)C2)cc1 27881193 LZHRZVXAOHWJLJ-MRVPVSSYSA-N 245.282 1.505 0 1 BDAF Cc1ccccc1C(=O)NN1CC=CCC1 27850456 BDZCBTMHOMDXPT-UHFFFAOYSA-N 216.284 1.902 0 1 BDAF CCn1nc(C)c2c1C1=N[C@@H](C)CN1C(C)=N2 100924402 JUSHBJUUSOUAOJ-ZETCQYMHSA-N 231.303 1.726 0 1 BDAF O=C1CN2Cc3c(sc4ccccc34)N=C2N1 27212818 NJMLWEDTOQBNTG-UHFFFAOYSA-N 243.291 1.834 0 1 BDAF CC(C)=CC[C@@H]1C=C(CO)CCOC1=O 2356788485 CDMXXKGHKSTJBH-LLVKDONJSA-N 210.273 1.825 0 1 BDAF Cc1ccc(/C=c2\sc3ncnn3c2=O)s1 96928412 MRVRXMSNLGNRHQ-YWEYNIOJSA-N 249.320 1.069 0 1 BDAF Cc1sccc1-c1cc(C(N)=O)n[nH]1 299822160 HIRZUGXLUGWXAP-UHFFFAOYSA-N 207.258 1.546 0 1 BDAF COc1nccc2[nH]c(-c3ncc(N)cn3)nc12 587252666 IBJSSXOPGJGAOD-UHFFFAOYSA-N 242.242 1.006 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(C)nc(C)cc2[nH]1 587236197 UMABBUUABFBGHU-DTWKUNHWSA-N 244.298 1.424 0 1 BDAF Oc1nccc2nc([C@H]3CCOC3)[nH]c12 586911129 FEVVUXZVGAUEDE-LURJTMIESA-N 205.217 1.167 0 1 BDAF C[C@@H]1O[C@H]1c1nc2nc(Cl)c[nH]c-2n1 586918011 ZSCSEPAQZAGZBY-WVZVXSGGSA-N 210.624 1.418 0 1 BDAF OCCc1nc2cc(F)c(F)c(F)c2[nH]1 586894769 UIYIUZAKHGOGPJ-UHFFFAOYSA-N 216.162 1.515 0 1 BDAF CCOC(=O)Cc1nc2ccc(C(C)=O)cc2[nH]1 587777339 FQVDZELRKQCQOF-UHFFFAOYSA-N 246.266 1.871 0 1 BDAF CN1C(=O)c2ccccc2N/C1=C/CC(=O)O 957725142 DULGNGKOACOVDB-POHAHGRESA-N 232.239 1.500 0 1 BDAF C[C@H](CN1C=CN(C)C1=CN=O)N(C)C 1857562134 AJTJFQZNQCFBRH-SECBINFHSA-N 210.281 1.220 0 1 BDAF O=C1[C@H]2CC[C@H]2C(=O)N1CCc1ccccn1 1857761368 HYNIFAUYAGTNOW-PHIMTYICSA-N 230.267 1.019 0 1 BDAF CC1=NS(=O)(=O)c2cnccc2N1C(C)C 5735257 OFSWEGVTFCKUIQ-UHFFFAOYSA-N 239.300 1.417 0 1 BDAF Cc1nc2ccc(F)cc2c2c1C(=O)NC2=O 14947193 CZNSBTYKDOQEGT-UHFFFAOYSA-N 230.198 1.566 0 1 BDAF CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)O 169342326 WOSDJPAOAUTBDI-ZNMIVQPWSA-N 247.338 1.661 0 1 BDAF O=C1C=C2CC[C@@H]3C[C@@]2(O1)[C@@H]1CCCN13 169390171 KLUZWGITOFOKBO-SCVCMEIPSA-N 205.257 1.239 0 1 BDAF Cc1cc(F)c(C(=O)N2C[C@H]3CNC[C@@H]3C2)o1 169711243 ZBKNVHICMHEOLA-RKDXNWHRSA-N 238.262 1.019 0 1 BDAF CCCCCCc1nnnn1[C@@H]1CCOC1=O 84653941 ROFFJCHENFYDEU-SECBINFHSA-N 238.291 1.284 0 1 BDAF COc1ccc(OC)c([C@@H]2C[C@H]2NC(C)=O)c1 95596868 PKLKVZBBISYERZ-CMPLNLGQSA-N 235.283 1.696 0 1 BDAF CN(C)c1cncc([C@@H]2CCCN2C)n1 621431399 BSIOXNOHWCDVHW-JTQLQIEISA-N 206.293 1.309 0 1 BDAF COc1c2ccccc2nn1CCCCO 299832878 GWFCYSOFBWYOKF-UHFFFAOYSA-N 220.272 1.817 0 1 BDAF COc1cc2c3c(c1)O[C@](C)(CN=O)[C@@H](C2)C3=O 587429695 QUUIIFDHLSOKPT-TVQRCGJNSA-N 247.250 1.968 0 1 BDAF C[C@@H](Cc1nc2cc(F)cnc2[nH]1)N(C)C 587192556 VMKAHDOPNQMLIA-ZETCQYMHSA-N 222.267 1.590 0 1 BDAF CCC(=O)CC(=O)Oc1cccc(OC)c1 957796373 RWYXTMAHVUETMQ-UHFFFAOYSA-N 222.240 1.970 0 1 BDAF CN1OC[C@@H]2Cn3c(nc4ccccc43)[C@@H]21 13657544 WLQWNUVRBLSSCJ-GZMMTYOYSA-N 215.256 1.584 0 3 BDAF O=c1[nH]c2cc(F)cc(C(F)(F)F)c2[nH]c1=O 13743991 WGXYYFBRKNDUDK-UHFFFAOYSA-N 248.135 1.374 0 1 BDAF O=C(O)[C@@H]1NCc2[nH]cnc2[C@@H]1c1ccccc1 13831345 DRTXKNCPMBPOMZ-CMPLNLGQSA-N 243.266 1.098 0 1 BDAF O=C([C@H]1CCOC1)N1N=CC[C@H]1c1ccccc1 1857573621 MOWFVBLCRGVOHJ-STQMWFEESA-N 244.294 1.982 0 1 BDAF C[C@H](C[N@]1C[C@@H]1O)c1ccc(C=O)cc1 2356364433 UDLHWGYEROWSIM-JIMOISOXSA-N 205.257 1.237 0 1 BDAF Clc1cccnc1N1C[C@H]2CC[C@H](C1)N2 100051279 YHMHUTGUMYXNHK-RKDXNWHRSA-N 223.707 1.676 0 1 BDAF Clc1ccc(N2C[C@H]3CC[C@H](C2)N3)nn1 100322865 USXYDBGSWSSTGE-HTQZYQBOSA-N 224.695 1.071 0 1 BDAF CCCSC(=O)NC(=O)c1csnn1 103213573 IZPWKRFZNXHZPB-UHFFFAOYSA-N 231.302 1.531 0 1 BDAF C1[C@H]2[C@H]1[C@H]1C3C4[C@H]5[C@H]6C[C@H]6[C@H]4C14CNCC54[C@H]32 101414970 QOLZMXFTTULWPW-UGINHPKSSA-N 225.335 1.600 0 1 BDAF CCCN[C@H](CO)Cc1ccc(O)cc1 103258166 CJBHSRFJLFTLNK-NSHDSACASA-N 209.289 1.295 0 1 BDAF CC(C)CC(NC(=O)CCC(=O)O)=C(O)O 69488812 CMYJIRPVVVGSOQ-UHFFFAOYSA-N 231.248 1.299 0 1 BDAF endogenous,in-vitro COC(=O)C(C)=CCC[C@@H](C)CCO 2356581137 MOBABZAVADBVLY-SECBINFHSA-N 200.278 1.904 0 1 BDAF COC(=O)C=C(CC(=O)OC)C(F)(F)F 2356698895 TZCXWJOOFJNBLJ-UHFFFAOYSA-N 226.150 1.211 0 1 BDAF C/C=C\CNC(=O)OCCCc1c[nH]cn1 73077826 XGTMAMLGAGPZOD-IHWYPQMZSA-N 223.276 1.645 0 1 BDAF C/C(=C/C(Cl)=C(/Cl)C(=O)O)C(=O)O 85600301 CSFMAYVOTFCDTC-LDIADDGTSA-N 225.027 1.791 0 1 BDAF in-vitro CC(=O)OC[C@H](C)n1[nH]c2ccccc2c1=O 199393501 NSDBHFOVEAXHJV-QMMMGPOBSA-N 234.255 1.454 0 3 BDAF O=C1COc2cc3[nH]c(CC4CC4)nc3cc2N1 587961322 FJKPEDJVAMCLET-UHFFFAOYSA-N 243.266 1.846 0 1 BDAF O=C(O)c1cnc(-c2ccccn2)c(C(=O)O)c1 137739160 LFUJDYOAQRRSFP-UHFFFAOYSA-N 244.206 1.540 0 1 BDAF Cc1nc(NC(=N)N)nc2ccc(F)cc12 1772658210 ZRANMLRZCWTDDP-UHFFFAOYSA-N 219.223 1.383 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@H](CO)C[C@@H](O)CC1(C)C 2356395773 WEVMBOVJPQRPQV-NNYUYHANSA-N 228.332 1.329 0 1 BDAF O=C1Nc2ccccc2S(=O)(=O)n2cccc21 6583319 YFQITVQKXXTTMT-UHFFFAOYSA-N 248.263 1.291 0 1 BDAF C[C@@H](O)[C@@H](C)C(=O)OCc1ccccc1 6932139 VDARBCCMTDKLBW-NXEZZACHSA-N 208.257 1.747 0 1 BDAF in-vitro Cc1nn(CCC(=O)O)c2c1[C@@H]1[C@@H](C2)C1(C)C 101369215 DTKIYBONEQLVAK-PELKAZGASA-N 234.299 1.962 0 1 BDAF C[C@@H](OC[C@H]1COC(N)=N1)c1ccccc1 117645561 JBEXETMMMVZWDA-KOLCDFICSA-N 220.272 1.478 0 1 BDAF CCCC(=O)O[C@]12C=C[C@H](O)C[C@@H]1OCC2 2356335626 BLGCXVWHHHCHBY-NHCYSSNCSA-N 226.272 1.178 0 1 BDAF CSCC[C@@H](N)C(=O)NC(=C(O)O)C(C)C 69487612 IHWFNNWCTUTQIZ-SSDOTTSWSA-N 248.348 1.124 0 1 BDAF endogenous,in-vitro CNC(=S)N1CCC(c2ccc(OC)cc2)=N1 64459393 ZUNCIBLEATVJNB-UHFFFAOYSA-N 249.339 1.609 0 1 BDAF C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc21 31161472 BBGDMJGYFNHPDK-JMCQJSRRSA-N 222.240 1.304 0 1 BDAF COC(=O)N[C@H]1C[C@H]2C=C[C@@H]1[C@@H]1C=C[C@H]12 31719942 IUVLTZHVTWTPNI-QGKZMRNZSA-N 205.257 1.719 0 1 BDAF CC(=O)CSc1cnnn1-c1ccccc1 49035225 ZEWXXPJFFAXSFB-UHFFFAOYSA-N 233.296 1.948 0 1 BDAF in-vivo CC(C)=Cc1cc(=O)c(O)c(Cl)c(=O)[nH]1 198826622 ZLRVCUJSJZWTEK-UHFFFAOYSA-N 227.647 1.517 0 1 BDAF C[C@H](NC(=O)P(=O)(O)O)C1CCCCC1 95552363 DFBCBGRDZHMYBK-ZETCQYMHSA-N 235.220 1.843 0 1 BDAF CO/C(=C\c1ccc(O)c(C(=O)O)c1)C(=O)O 238757933 QIIWCLUZQJDDON-UITAMQMPSA-N 238.195 1.162 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cnnc(O)c2[nH]1 587963987 XHSDXVUAEIEJAX-NKWVEPMBSA-N 246.270 1.216 0 1 BDAF CCNC(=O)CCc1nc2ccc(O)cc2[nH]1 587231523 YCFUFNOVVIPWFP-UHFFFAOYSA-N 233.271 1.337 0 1 BDAF C[C@H](CCc1nc2cc(=N)[nH]cc2[nH]1)CC(=O)O 587963128 OEAPXLDLWCOMJD-SSDOTTSWSA-N 248.286 1.414 0 1 BDAF CC[C@H]1OCCC[C@@H]1c1nc2ncc[nH]c-2n1 586911498 LBFJGYMSUICTBN-DTWKUNHWSA-N 232.287 1.977 0 1 BDAF C[C@@H](CCc1ccc(O)cc1)OS(=O)(=O)O 14503276 OQFZVKBWUAAYAV-QMMMGPOBSA-N 246.284 1.533 0 1 BDAF biogenic,in-vitro CC(C)(C)NC(=O)C1=CS[C@@H]2CC(=O)N12 27518609 TUOGGARUHUOUEG-MRVPVSSYSA-N 226.301 1.048 0 1 BDAF COC(=O)N1CCC[C@@H](O)[C@H]1Cc1ccccc1 40565441 POSDQRWCKDKZRZ-CHWSQXEVSA-N 249.310 1.821 0 1 BDAF Cn1c(N)nc([C@@H]2C[C@H]2c2ccccc2)cc1=O 95552350 VTVXXFGROBMFAL-WDEREUQCSA-N 241.294 1.634 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)cc(F)c2[nH]1 587236207 UODVGEBAYCNXSG-HTQZYQBOSA-N 247.273 1.860 0 1 BDAF C[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@@H]1C 587561216 FONGSDNVYVQSPC-BQBZGAKWSA-N 245.282 1.807 0 1 BDAF Cc1cc2nc(CC(=O)N(C)C)[nH]c2cc1F 587197630 QPOWZBDVBRTVCE-UHFFFAOYSA-N 235.262 1.641 0 1 BDAF C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](Sc2ccccc2)O1 95921612 CPLHPMJQEAMSCN-JTLRNRKASA-N 240.324 1.635 0 1 BDAF NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101112262 GRVJVJVPCYMSQQ-HTRCEHHLSA-N 230.189 1.002 0 1 BDAF CCCOc1ccc2c(c1)CCc1nnnn1-2 103219345 DCNPDTXWJJGHKN-UHFFFAOYSA-N 230.271 1.550 0 1 BDAF COc1ccc(OC)c2c1[C@@H]1C[C@@H](N)[C@@H]2O1 102996965 RHPOKPZQQSMKKC-ZIGWGHGNSA-N 221.256 1.547 0 1 BDAF CCCCC[C@@H]1O[C@@H]2CC[C@@H]1NC(=N)N2 102230821 RVYXBEHIFHTIKB-LPEHRKFASA-N 211.309 1.568 0 1 BDAF Nc1c2c(nc3ccccc13)CC[C@H](O)[C@H]2O 27981052 OHXAQTABIOETBM-GXFFZTMASA-N 230.267 1.158 0 1 BDAF CC=CC=C(CO)[C@@H](O)[C@H](O)CCC 2356752699 LHCXNDUUQILQIH-GHMZBOCLSA-N 200.278 1.003 0 1 BDAF CC(=O)O[C@@H]1[C@H]2CC[C@@](C)(OC2(C)C)[C@@H]1O 2356874466 YWJXOHMPDMTNNK-DNRKLUKYSA-N 228.288 1.257 0 1 BDAF BrC1=NO[C@H]2C[C@H]3CNC[C@H](C3)[C@@H]12 49583025 NPBPYBADQAKDGE-DKXJUACHSA-N 245.120 1.339 0 1 BDAF Cc1cccc2[nH]c(-c3ncc(N)cn3)nc12 587252404 DJIGYZIEDWBHPK-UHFFFAOYSA-N 225.255 1.911 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)C1(CCC1)C3 587561192 FCKNWKUMTBEGNA-UHFFFAOYSA-N 229.239 1.414 0 1 BDAF COc1nccc2nc(-c3csc(O)n3)[nH]c12 587017030 HGCYFVULLBRCFZ-UHFFFAOYSA-N 248.267 1.796 0 1 BDAF C=C(NC(C)=O)c1nc2c(Cl)ncnc2[nH]1 587203316 KZLMMQOHGGJEIB-UHFFFAOYSA-N 237.650 1.113 0 1 BDAF Nc1cnc(-c2nc3c(F)cc(F)cc3[nH]2)nc1 587253012 XSPRLVPDEVQTCS-UHFFFAOYSA-N 247.208 1.880 0 1 BDAF COC(=O)[C@@H](c1ccccc1O)[C@@H]1CCCCN1 13747235 ZQLGYWINQXEMMH-AAEUAGOBSA-N 249.310 1.791 0 1 BDAF O=c1[nH]c2cc3cc(CCCO)ccc3nc2[nH]1 13725795 VSIUQELFUWSBNS-UHFFFAOYSA-N 243.266 1.329 0 1 BDAF C[C@H](c1cc2ccccc2s1)[C@@H](O)C(N)=O 22011920 NQHNLQCBKCPMEC-RDDDGLTNSA-N 235.308 1.851 0 1 BDAF Cn1cnc2cc3c(cc21)[C@H]1CNC[C@@H]3C1 28528544 MUAAOAJMVIAASD-DTWKUNHWSA-N 213.284 1.747 0 1 BDAF Clc1ccc2c(c1)OC[C@H](C1=NCCN1)O2 27980035 PVLSWBBUOGCWER-SNVBAGLBSA-N 238.674 1.482 0 1 BDAF CCCN1C[C@@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@@H]21 27550005 DWPJTKDZJDLEJR-ZOWXZIJZSA-N 248.370 1.822 0 1 BDAF Cc1cc2c(c(C)c1CO)[C@H](O)[C@H](C)[C@H]2O 2356477765 GRWDXUUVOJFLTC-BZHVJNSISA-N 222.284 1.512 0 1 BDAF CC=C[C@@H]1O[C@H](CCC)[C@H](O)[C@@]1(C)CO 2356566889 YMYXQXZNUKSSNV-RHYQMDGZSA-N 214.305 1.490 0 1 BDAF CCc1cc(=O)oc2nc([C@@H](C)F)[nH]c(=O)c12 66080362 AJKUHQWTPIKCLG-RXMQYKEDSA-N 238.218 1.469 0 1 BDAF Cc1cc2nc(O)n(C3CCCCC3)c(=O)n2n1 38302893 FDPYXGVPHRWCLA-UHFFFAOYSA-N 248.286 1.410 0 1 BDAF C[C@H](CCSC(=O)N(C)C)N(C)C 40935148 DUVFOBLWKVSIIW-MRVPVSSYSA-N 204.339 1.741 0 1 BDAF C[C@@H]1CC(=O)O[C@@]2(C1)C[C@@H]1CC[C@H]2CN1C 238756014 KUBGFNFNLFGTGA-BLFANLJRSA-N 223.316 1.812 0 1 BDAF Cn1c2c(c(=O)c3ccccc31)[C@@H](O)C(C)(C)O2 238752478 LLSODNUYNJWSBJ-GFCCVEGCSA-N 245.278 1.743 0 1 BDAF Cc1ccn(O)c(=O)c1Cc1cccc(O)c1 299832224 FLCZJBGSPNLZIU-UHFFFAOYSA-N 231.251 1.690 0 1 BDAF COc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cn1 587246685 IPXRCNPHUNOWJQ-JGVFFNPUSA-N 232.287 1.561 0 1 BDAF O[C@H]1CC[C@@H](c2nc3cncnc3[nH]2)CC1 586896869 SKWYXASXMCOZJP-OCAPTIKFSA-N 218.260 1.371 0 1 BDAF OCCc1nc2ccc3c(c2[nH]1)CCCC3 586894800 VJDNASFDZPKLRI-UHFFFAOYSA-N 216.284 1.977 0 1 BDAF O=C1CCC[C@]2(c3ccccc3)OCCN12 169346381 SRNVIJVVPFUQJL-CYBMUJFWSA-N 217.268 1.882 0 1 BDAF O=C1[C@@H]2CC[C@H]2C(=O)N1CCc1ccccn1 1857761367 HYNIFAUYAGTNOW-GHMZBOCLSA-N 230.267 1.019 0 1 BDAF O=C(O)C1=CC[C@@H](CCc2ccccc2)NC1 13823727 PYAXEPOYCIHSOO-CYBMUJFWSA-N 231.295 1.992 0 1 BDAF CC(=O)[C@@H]1C[C@]2(OC(=O)C[C@H]2C)C(C)(C)CO1 15216079 AFRKXLZOPFYDER-DFAYQTQMSA-N 240.299 1.712 0 1 BDAF COc1ccc2c(c1)CC[C@@H](NCCO)C2 29556579 OWJHZDHNMQVOOK-GFCCVEGCSA-N 221.300 1.134 0 1 BDAF CCCC(=O)c1ccc(OS(N)(=O)=O)cc1 26568599 WFOGFFUOUQDJDE-UHFFFAOYSA-N 243.284 1.252 0 1 BDAF CC1(C)CCC[C@@]2(O)C3=C(C=C[C@H]12)C(=O)OC3 2356637382 QYLQQJAXACBYNQ-BXUZGUMPSA-N 234.295 1.967 0 1 BDAF COC(=O)[C@@H]1COC(/C=C/c2ccc(C)cc2)=N1 1911578712 DDWWBLIBJLJVMC-GUOLPTJISA-N 245.278 1.979 0 1 BDAF CCCC[C@@H]1N[C@@H](CO)[C@H](CCCC)[C@H]1O 95575721 FDVCJPIECVXSRC-ZDEQEGDKSA-N 229.364 1.677 0 1 BDAF Cc1ccc(-n2cc(O)c(=O)cc2CO)c(C)c1 299864635 MRXSKHROSOGKBR-UHFFFAOYSA-N 245.278 1.652 0 1 BDAF COc1cc2nc(CC(=O)N(C)C)[nH]c2cc1C 587197441 OWYQERCGPIVYHL-UHFFFAOYSA-N 247.298 1.511 0 1 BDAF CC(C)C[C@H](O)c1nc2c(O)ncnc2[nH]1 586900659 ITBXUWVEYDFHQR-LURJTMIESA-N 222.248 1.138 0 1 BDAF O=C1CCC[C@H](c2nc3c(O)ncnc3[nH]2)CC1 586885366 MHDCESLZKRMZHJ-ZETCQYMHSA-N 246.270 1.675 0 1 BDAF Cc1cccc(N2NC(C(=O)O)=CCC2=O)c1 2236947 GGJNAURWWGZTKK-UHFFFAOYSA-N 232.239 1.205 0 1 BDAF CC12CN3[C@@H](O)[C@](C)(C1)C[C@@](C)(C2)[C@H]3O 101908558 VTEORJOCYBNXNQ-FXVHWTKVSA-N 211.305 1.155 0 1 BDAF CCOC(=O)[C@@]12C[C@H]1C(=O)c1ccccc1O2 100977680 UDMONXOOWZPMPS-TVQRCGJNSA-N 232.235 1.584 0 1 BDAF COc1cc(CCCCCO)oc(=O)c1 2356396382 JMWZDAALGPRTJP-UHFFFAOYSA-N 212.245 1.354 0 1 BDAF CC(C)(O)[C@@H]1CC[C@]2(C)CCC[C@H](O)[C@@H]2[C@@H]1O 2356585905 FTIVKFWFAQMVTF-OJROKELRSA-N 242.359 1.696 0 1 BDAF C/C(=C\Cc1ccc(C(N)=O)[nH]1)CCC(=O)O 27980364 YHABEFYPPSIXBH-KRXBUXKQSA-N 236.271 1.467 0 1 BDAF C[C@H](O)[P@](=O)(O)[C@H](N)Cc1ccccc1 40767496 MEEZETRFTIOSBP-SCZZXKLOSA-N 229.216 1.123 0 1 BDAF CC(=O)[C@@H]1C[C@H]2C=CCO[P@](=O)(O2)O1 299848369 NWSALQOCAVOLFZ-CYVIZDSUSA-N 218.145 1.444 0 1 BDAF CC(C)C1=CC[C@H](CO)[C@]12CCC(=O)[C@H]1O[C@H]12 653803321 VBJUFKHLIZEGBO-ICGCDAGXSA-N 236.311 1.698 0 1 BDAF CC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 653845403 QTHXWAVZTDZGCY-MRVPVSSYSA-N 208.213 1.589 0 1 BDAF Cc1cc(C)n(-c2ccc([C@H](N)N=O)cn2)n1 957993449 MVKHLFUZWMCPOT-LLVKDONJSA-N 231.259 1.608 0 1 BDAF COc1cc2c(cc1OC)CN1C(=O)OC[C@H]1C2 1772600258 UYXUCYIGYYULRX-SNVBAGLBSA-N 249.266 1.581 0 1 BDAF CNC(=S)NCCCCCCc1c[nH]cn1 13741814 CHFPBLWKOSOSCC-UHFFFAOYSA-N 240.376 1.607 0 1 BDAF COc1ccc2[nH]ccc2c1CCNC(C)=O 13763003 FANPNNUFTZVKHM-UHFFFAOYSA-N 232.283 1.855 0 1 BDAF CO[C@@H]1C=CC[C@]2(C1)NCC[C@@H]1COC(=O)C=C12 2356688005 IIKZSHPQUJKBQV-JTNHKYCSSA-N 249.310 1.183 0 1 BDAF CN1CC(OC(=O)c2ccccc2)=CC1=O 72102518 DCRJESSGMHDLAH-UHFFFAOYSA-N 217.224 1.199 0 1 BDAF COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC 40859937 JAKHLWMOJRMVRW-UHFFFAOYSA-N 249.266 1.862 0 1 BDAF in-vivo COC(=O)Cc1cc(O)cc2occc(=O)c12 84670321 ZRPZYAZMKNYEEQ-UHFFFAOYSA-N 234.207 1.214 0 1 BDAF C[C@H](O)Cc1nc2cc(F)c(F)cc2[nH]1 586888201 BUHXSIHFKNWYNE-YFKPBYRVSA-N 212.199 1.764 0 1 BDAF Cc1ccc(C)c2[nH]c(CC(=O)N(C)C)nc12 587197429 OSTMSOSUVXNLAQ-UHFFFAOYSA-N 231.299 1.810 0 1 BDAF N[C@H](N=O)c1cccn1-c1nccs1 958048834 HSWSUJNOPBFFHQ-SSDOTTSWSA-N 208.246 1.658 0 1 BDAF C/C=C/C=C(/CO)[C@@H](O)[C@@H](O)CCC 13380392 LHCXNDUUQILQIH-DMABKHLUSA-N 200.278 1.003 0 1 BDAF CO[C@@H](C)CCOCN1C=CN(C)/C1=C\N=O 209131036 SYNSRPRFYOYMKQ-NGPGYTDTSA-N 241.291 1.669 0 1 BDAF Cc1ccccc1CN1CC=c2ccccc2=N1 1626029 LBHPAJAFPKKCPZ-UHFFFAOYSA-N 236.318 1.826 0 1 BDAF NC12CC3C[C@H]4[C@@H]1CC1C[C@@H]2[C@@H](C3)C4(N)C1 1656724 WMBTVDOFORJFEB-CYCSOMCKSA-N 218.344 1.487 0 1 BDAF Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1 103243659 USPBHVSNSCMQLE-BETUJISGSA-N 244.338 1.677 0 1 BDAF CN1CCO[C@@H](OC(=O)Nc2ccccc2)C1 2356298129 VSWIOGXRQDRJNJ-NSHDSACASA-N 236.271 1.523 0 1 BDAF CCc1cc(N)cc(CC)c1NC1=NCCN1 29468793 RRLPGZRCLDKQBA-UHFFFAOYSA-N 232.331 1.765 0 1 BDAF CC(=O)c1cc2c(c([C@H](C)O)c1)CCOC2=O 72114589 DGTOBGOQSPGHCS-QMMMGPOBSA-N 234.251 1.655 0 1 BDAF CCOC(=O)c1cc(C(=O)OC)c2ccccn12 34346525 NZMFTZASWXTORG-UHFFFAOYSA-N 247.250 1.903 0 1 BDAF O=c1c(-c2nnn[nH]2)c[nH]c2ccc(Cl)cc12 95236391 PMCMWJYVSDOHHA-UHFFFAOYSA-N 247.645 1.362 0 1 BDAF O=C(O)C1=CCCN(Cc2cccnc2)C1 96910468 TZABVMIZDBXKCP-UHFFFAOYSA-N 218.256 1.298 0 1 BDAF CCCC/C=C\c1nc2c[nH]c(=N)[nH]c-2n1 587966262 UBVAPMMBKFPWAX-WAYWQWQTSA-N 217.276 1.920 0 1 BDAF C[C@H](NC(=O)OCCCc1c[nH]cn1)C1CC1 13490989 GOLKDXSFYJKZRI-VIFPVBQESA-N 237.303 1.867 0 1 BDAF CSc1n[n+]2c(s1)SCCC2 1623051 NNXWGLXHYSUYGG-UHFFFAOYSA-N 205.353 1.648 0 1 BDAF Cc1nccn1-c1nccc2[nH]c(=O)ccc12 27551330 SIDWLHKHXRPIBU-UHFFFAOYSA-N 226.239 1.417 0 1 BDAF O=C(c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103244599 AKPHTRIGFJGKKR-PHIMTYICSA-N 248.301 1.507 0 1 BDAF CCO/C(O)=C\c1nncc2cncn12 29417059 DYFVDKJXZATLAL-OQFOIZHKSA-N 206.205 1.017 0 1 BDAF Oc1cccc2cc(N3CCNCC3)cnc12 64600144 MUXXYPZLUHFHTQ-UHFFFAOYSA-N 229.283 1.350 0 1 BDAF CC(=O)N1C[C@@]2(CCN(C)C2)c2ccccc21 33852901 NFKVONBKZSTPAZ-AWEZNQCLSA-N 230.311 1.626 0 1 BDAF C=CC[C@H](C(N)=O)N1C[C@H](CCC)CC1=O 33975667 QXOVTMVRAFZVHN-NXEZZACHSA-N 224.304 1.065 0 1 BDAF CCC[C@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@@H]21 49036573 DVPRKEHZURSZOL-JKMUOGBPSA-N 230.275 1.276 0 1 BDAF C[C@H]1[C@@H](O)c2ccc(O)cc2C(=O)[C@]1(C)O 238769253 PJAZMXDMTZUGJC-ISROVCFRSA-N 222.240 1.009 0 1 BDAF C[C@@]12CCCCC1=Nc1c(nc(N)[nH]c1=O)N2 98209589 XYPFLEQXXSUWGL-LLVKDONJSA-N 233.275 1.183 0 1 BDAF in-vitro CN(C)C[C@@]1(O)C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 299849138 RTKRQICYSLZTIX-NWBUJAPZSA-N 209.333 1.735 0 1 BDAF Nc1cnc(-c2nc3ncc(Cl)cc3[nH]2)nc1 587253018 XWSLVOVYTZWTRO-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF N=c1[nH]ccc2nc([C@H](N)c3ccsc3)[nH]c12 587026026 JYSITPDNFWCHPT-MRVPVSSYSA-N 245.311 1.480 0 1 BDAF COc1ccc(O)n1-c1cc(O)cc(C(=O)O)c1 587926803 OSIKUDPZWBNJQJ-UHFFFAOYSA-N 249.222 1.595 0 1 BDAF OC1[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 13494199 QBGJTVIWVSLDFA-PBWFPOADSA-N 217.312 1.889 0 1 BDAF c1cc2c(cc1CN1C[C@H]3C[C@H](C1)O3)OCO2 101996838 RMWMGCZBVOPMRQ-GHMZBOCLSA-N 233.267 1.388 0 1 BDAF CSCCCCCC[C@@H](NO)C(=O)O 64624885 CGCGAIDHWUSRHO-MRVPVSSYSA-N 221.322 1.732 0 1 BDAF in-vitro COP(=O)(OC)[C@@H](N)CCSC 73369750 AKEKOMMOARQZEG-ZCFIWIBFSA-N 213.239 1.510 0 1 BDAF CCc1cc(OC)c(OCC(=O)OC)cc1O 299833721 IGNJJVSABRIDHS-UHFFFAOYSA-N 240.255 1.515 0 1 BDAF Cn1nc(C2CCCC2)cc1[C@H](O)CO 1857606886 XZZAJHMMWZJUMC-LLVKDONJSA-N 210.277 1.103 0 1 BDAF CC(C)=CC(=O)NC(=N)NC(=O)C=C(C)C 1857636745 IVPCWGUETUJVMU-UHFFFAOYSA-N 223.276 1.086 0 1 BDAF CC1(C)C=Cc2cc(C(=O)CO)c(O)cc2O1 14454933 NJXVOIXWGADHKP-UHFFFAOYSA-N 234.251 1.751 0 1 BDAF CC1(C[C@H](O)C2=CC(=O)O[C@@H]2O)CCCCC1 26576953 VXLDZOSTLZLFNX-JQWIXIFHSA-N 240.299 1.509 0 1 BDAF COC(=O)[C@H]1C[C@@H]2c3ccccc3[C@@H]1N2N=O 102831363 CTUCTEIAXHJZGB-AXFHLTTASA-N 232.239 1.959 0 1 BDAF CN1CCO[C@H](OC(=O)Cc2ccccc2)C1 2356305750 CHMHJPZBRWDZBU-CYBMUJFWSA-N 235.283 1.060 0 1 BDAF C[C@@H](c1cc2cccnc2o1)N(O)C(N)=O 29224312 QMIQZDALKVGBCZ-LURJTMIESA-N 221.216 1.659 0 1 BDAF COc1cc2c(cc1OC)C[C@]1(CC2)CN=CN1 27326221 VILSMNTZWOQQOH-CQSZACIVSA-N 246.310 1.563 0 1 BDAF CC=CC=CC(=O)N[C@H](C)C=C(C)C(N)=O 2356716587 RLRAXUHUWIIGIW-SNVBAGLBSA-N 222.288 1.055 0 1 BDAF COC(=O)C[C@@H]1CCC(=O)[C@@H]1CC=CCCO 2356731706 XCZTYYQNVNLGKI-WDEREUQCSA-N 240.299 1.474 0 1 BDAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 2356831404 JOTGKOIFZYYELK-KGYLQXTDSA-N 236.359 1.633 0 1 BDAF N[C@@H](Cc1c[nH]cn1)C(=O)c1ccccc1 26248683 UTNZGQURZOAZKI-NSHDSACASA-N 215.256 1.162 0 1 BDAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CO 34866769 MDVYIGJINBYKOM-VOAKCMCISA-N 230.348 1.817 0 1 BDAF endogenous,in-man CC(=O)[C@H]1C(=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C 34618348 FGCAXJRHYZZZEO-XBEUXYKBSA-N 236.311 1.888 0 1 BDAF CN(C)C(=O)c1nc2ccc(Cl)cc2n1C 40980274 XNRNRBVNCHTIBY-UHFFFAOYSA-N 237.690 1.929 0 1 BDAF c1ccc(N2CCN(C[C@H]3CCCCN3)C2)cc1 195364726 HVBAGGJDXDXSAY-CQSZACIVSA-N 245.370 1.908 0 1 BDAF CC(=O)SCC[C@H](CN(C)C)SC(C)=O 98085600 PLMGSOICBGBPPB-SNVBAGLBSA-N 249.401 1.866 0 1 BDAF N[C@@H](c1ccsc1)c1nc2c(O)ncnc2[nH]1 587025253 GEHLRUXIKJEZIZ-LURJTMIESA-N 247.283 1.168 0 1 BDAF OCCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586894547 LFMMJRWQQVBVLZ-UHFFFAOYSA-N 246.188 1.996 0 1 BDAF O=C1N[C@@](O)(c2ccccc2)Oc2ccccc21 13119948 VKAHRVVDOXISQS-CQSZACIVSA-N 241.246 1.612 0 3 BDAF CCCCn1ncc(C2=CCCNC2)n1 13739808 QGXNENIRGFXSKL-UHFFFAOYSA-N 206.293 1.455 0 1 BDAF COC(=O)c1ccc(OCCc2c[nH]cn2)cc1 13758823 SDTWMCSAEQUZEK-UHFFFAOYSA-N 246.266 1.818 0 1 BDAF COCCCNC(=O)OCCCc1c[nH]cn1 13793886 GZCSUOCMTKFZBO-UHFFFAOYSA-N 241.291 1.105 0 1 BDAF CN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O 169368411 CTLFZKBHJPSVMV-ZNMIVQPWSA-N 247.338 1.879 0 1 BDAF CCCCOC[n+]1ccn(C)c1CN=O 169712979 UQRUNAKCMHLICZ-UHFFFAOYSA-N 212.273 1.353 0 1 BDAF CC(C)(O)c1cn(-c2ccc3[nH]ncc3c2)nn1 63539399 PSDWYZBYMPNKSJ-UHFFFAOYSA-N 243.270 1.371 0 1 BDAF CN1CCC[C@H]1COc1ccc2c(c1)OCO2 26376674 GITYROLVTAAXPB-JTQLQIEISA-N 235.283 1.888 0 1 BDAF S=C1NCC[C@]12C(=S)Nc1ccccc12 12509689 OIDCZOCVOJNTRE-LLVKDONJSA-N 234.349 1.998 0 3 BDAF biogenic COC(=O)c1cc(Cl)[n+]([O-])c2c1CCC2 84654732 VLUSSMMCWVMNAW-UHFFFAOYSA-N 227.647 1.249 0 1 BDAF O=S(=O)(O)C/C=C/c1ccc(O)cc1 238761022 YBBRHYMDGRSKCR-OWOJBTEDSA-N 214.242 1.293 0 1 BDAF Nc1ncnc2[nH]c(C=C3CCC3)nc12 587964981 LJYCUNWZBJTTRN-UHFFFAOYSA-N 201.233 1.502 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2ccc(C(=N)N)cc2[nH]1 587122747 GQEWRUDPBNDYCM-ANLVUFKYSA-N 235.266 1.205 0 1 BDAF C[C@H](O)Cn1nnc(-c2ccccc2Cl)n1 474605009 FQGNDVMAAWGIDU-ZETCQYMHSA-N 238.678 1.374 0 1 BDAF C[C@@H](O)[C@@H]1C=Cc2cccc(O)c2C(=O)O1 2356325716 ZFWYAHQQHOCATC-XCBNKYQSSA-N 220.224 1.325 0 1 BDAF FC(F)(F)c1cncc(N2C[C@H]3C[C@@H]2CN3)c1 28708933 KGIHHNJKLRJBDS-PSASIEDQSA-N 243.232 1.651 0 1 BDAF COc1cncc([C@@H]2CN3CCC[C@@H]2C3)n1 26828193 DVEMMBUZHGJCHR-NXEZZACHSA-N 219.288 1.294 0 1 BDAF CC=C[C@@H]1O[C@H](C=CC)[C@@H]2OC(=O)[C@H](O)C=C12 2356381243 DXYMGZNZFBKDCX-WRWGMCAJSA-N 236.267 1.119 0 1 BDAF CC1(C)Oc2ccc(C=CC(=O)O)cc2C[C@H]1O 2356648576 ILTHKXACPHXMAG-GFCCVEGCSA-N 248.278 1.859 0 1 BDAF CCCCCOC(=O)NC(=O)c1csnn1 34584264 QPQYLSFMXBHPRT-UHFFFAOYSA-N 243.288 1.595 0 1 BDAF C[C@H]1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1 35822889 LGYXUGLGEXIVHX-QMMMGPOBSA-N 227.267 1.751 0 1 BDAF O=C(NC1=NCCCS1)c1ccccc1 82052249 LJNLYIMGZRGKQC-UHFFFAOYSA-N 220.297 1.909 0 1 BDAF CCCCC(=O)C[C@@H]1OC(=O)C=C1OC 238746537 NRXBYBVTYYOICP-JTQLQIEISA-N 212.245 1.592 0 1 BDAF NC1=N[C@@H](CCc2cc(F)cc(F)c2)CO1 149092208 LAEWUNVDWSAZAH-JTQLQIEISA-N 226.226 1.611 0 1 BDAF NC(=O)c1cccc(-c2cnc3[nH]ccc3n2)c1 473161136 ZZNSCYGQYDALOA-UHFFFAOYSA-N 238.250 1.724 0 1 BDAF CCN1C(=O)C[C@@H](c2noc3ccccc23)C1=O 299828507 NJBOUGCSXMPIMM-VIFPVBQESA-N 244.250 1.690 0 1 BDAF Cc1nc2cn(-c3ccccc3F)nc2c(=O)[nH]1 653749448 VBMOGROKBWHCPL-UHFFFAOYSA-N 244.229 1.556 0 1 BDAF CC(C)N1N/C(=C/C(=O)O)c2ccccc2C1=O 957698188 DONHWQQUMRRNEU-YRNVUSSQSA-N 246.266 1.481 0 1 BDAF Clc1nsnc1O[C@H]1CN2CCC1CC2 13777525 NXZAXRGDZQKZHC-ZETCQYMHSA-N 245.735 1.665 0 1 BDAF O=C(O)c1ccc(-c2cc(C(=O)O)ccn2)nc1 202782705 HYDLFVISOOYNGJ-UHFFFAOYSA-N 244.206 1.540 0 1 BDAF C[C@H]1C(=O)S[C@H](C)C(=O)N1C1CCCC1 27874365 AEUNLQOVYCFCBB-JGVFFNPUSA-N 227.329 1.808 0 1 BDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccccc1 100706038 GAONUEUNHBLHPP-AAXDQBDMSA-N 239.274 1.998 0 1 BDAF CC[C@H]1C(=O)N2C=CS[C@H]2N(CC)C1=O 28769666 YYGAISHTRHVWSY-XCBNKYQSSA-N 226.301 1.205 0 1 BDAF CCOC(=O)NN1CCc2ccccc2C1 29415132 ZMKXEIIDNBXMQZ-UHFFFAOYSA-N 220.272 1.706 0 1 BDAF CCS[C@H]1CC[C@H]2N[C@H]1C[C@H]2C(=O)OC 101208478 AHPPWALLNNTVTD-IMSYWVGJSA-N 229.345 1.422 0 1 BDAF C[C@@H]1C[C@H](O)CC(C)(C)[C@@H]1CCC(=O)CO 2356745980 KOJRWPWXFNKOHI-ADEWGFFLSA-N 228.332 1.761 0 1 BDAF Nc1cc2c(cn1)[C@@H]1C[C@H]3CC[C@@H]1N3C2 40791397 KHHRTUOSBBRCOP-YWVKMMECSA-N 201.273 1.498 0 1 BDAF CC(C)(C)NC[C@H](CO)c1ccc(O)c(N)c1 82303674 ZQTHLHGEWPQGQW-SNVBAGLBSA-N 238.331 1.438 0 1 BDAF O=C(Cc1ccccc1)Nc1ccc(=O)n(O)c1 299820175 CGLPPIDAROUZFX-UHFFFAOYSA-N 244.250 1.267 0 1 BDAF C=C1Nc2sc3c(c2C(=O)N1N)CCCC3 958059135 KZQWNCKJHQFVEX-UHFFFAOYSA-N 235.312 1.840 0 1 BDAF CCC/C=C(\O)CCC(=O)NCC(=O)O 1561528221 PFDAOMKOWVVLEK-YWEYNIOJSA-N 215.249 1.209 0 1 BDAF O=C1N[C@H](c2ccc(O)cc2)[C@H]2CC[C@@H]1C2 169616840 FCNHGISFSWEVED-HOSYDEDBSA-N 217.268 1.979 0 1 BDAF c1ccc(C2=NN[C@H](c3ccccn3)N=N2)nc1 169688973 FSVNASJVYIBZCF-NSHDSACASA-N 238.254 1.892 0 1 BDAF Cc1ccccc1C(=O)NC(=S)NC1CC1 3257422 LOMFCAWWTUGBHP-UHFFFAOYSA-N 234.324 1.762 0 3 BDAF C1=C(c2cnccn2)C[C@H]2CNC[C@H]1C2 101576534 ACHWGHFEAPJMKT-UWVGGRQHSA-N 201.273 1.489 0 1 BDAF CC[C@@H](C(=O)O)c1ccc(S(=O)(=O)O)cc1 59065815 UBOLIQIJRBLRGQ-SECBINFHSA-N 244.268 1.512 0 1 BDAF in-vitro CC1(C)COC(CC(=O)c2ccncc2)=N1 100300654 BWEHDXMWZQBMLZ-UHFFFAOYSA-N 218.256 1.862 0 1 BDAF CN1CCN=C1[C@H]1COc2ccccc2O1 27897166 CQCONPODUIJJQA-LLVKDONJSA-N 218.256 1.170 0 1 BDAF CC=C[C@@H]1O[C@@H]2[C@H](C=CC)OC(=O)[C@@H]2C[C@@H]1O 2356523869 HYIOVPCFUNFYCR-DGORSVRFSA-N 238.283 1.199 0 1 BDAF CC(C)=CC[C@@H]1C[C@@H]2COC(=O)[C@@H]2[C@@H]1O 2356723727 SCJICIQXRZEFQL-CHWFTXMASA-N 210.273 1.513 0 1 BDAF CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccco1 141426368 KQWVICMSFKEFBG-VIFPVBQESA-N 249.266 1.720 0 1 BDAF C[C@@H]1CC[C@H]2CO[C@]3(C)[C@H](O)C[C@@H]1[C@H]2[C@H]3O 238745305 FASIIYNRDQNTIU-IPDRBYILSA-N 226.316 1.179 0 1 BDAF CC(C)=CCNC(=N)N[C@H]1CC[C@H](N)CC1 253761504 WSNSEFCRNUNVRR-XYPYZODXSA-N 224.352 1.336 0 1 BDAF CC(C)Cc1cnc2nc(O)nc(O)c2c1 587560868 AZILSRLBJCDDPA-UHFFFAOYSA-N 219.244 1.635 0 1 BDAF CCOC(=O)C[C@H]1Oc2cc(C)ccc2NC1=O 38294425 LHZZAADYEVQHSD-LLVKDONJSA-N 249.266 1.648 0 1 BDAF c1cc2c(ncn3nnc([C@@H]4CCCNC4)c23)[nH]1 1772626680 SKZWRLQORDYXQT-MRVPVSSYSA-N 242.286 1.073 0 1 BDAF CNCCN1CCC(Nc2ccccc2)CC1 1772645347 SVJIZDDQCMAIMW-UHFFFAOYSA-N 233.359 1.782 0 1 BDAF NC1=N[C@@]2(c3ccccc3)COCC[C@H]2CS1 169711628 MDBORBJSSORCJZ-WCQYABFASA-N 248.351 1.980 0 1 BDAF COc1cc(O)c2c(c1C)O[C@H](OC)C2=O 157003519 FQNSWDMLJLMQPR-NSHDSACASA-N 224.212 1.257 0 1 BDAF BrC1=NO[C@@H]2[C@H]3CC[C@H](C[C@@H]12)N3 100770880 JVMOFQGPXYZTAZ-GBNDHIKLSA-N 231.093 1.234 0 1 BDAF CCCN1CCO[C@H](c2cc(O)cc(O)c2)C1 28957422 VZDVSSOINOOOOJ-ZDUSSCGKSA-N 237.299 1.881 0 1 BDAF Nc1c2c(nc3cc(O)ccc13)CCC[C@@H]2O 27991777 DUEPWPIZDMFCDN-NSHDSACASA-N 230.267 1.892 0 1 BDAF Oc1nc2ccc(Cl)cc2c2ncnn12 63539177 GUMIRECWDDFABT-UHFFFAOYSA-N 220.619 1.637 0 1 BDAF CC[C@@H](C)CC[C@H](O)C1=C(C)[C@H](O)OC1=O 36378920 YSUAUMFXQIBDFL-POZPLHJXSA-N 228.288 1.365 0 1 BDAF CC[C@@H](C(N)=O)N1C[C@@H](c2ccccc2)CC1=O 34028133 ZEAKEAASAZSKIE-RYUDHWBXSA-N 246.310 1.266 0 1 BDAF CCCCCO[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 84652455 PMVRYKWSHHTCSR-OQEOFVATSA-N 240.299 1.870 0 1 BDAF COC(=O)C1=C(C)O[P@@](=O)(OC)OCC1 653761905 MSAIAIIQMNXQKI-HNNXBMFYSA-N 236.160 1.625 0 1 BDAF CC[C@H](O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586901355 SNZABLNLZCZFEY-YFKPBYRVSA-N 246.192 1.767 0 1 BDAF Oc1nc(O)c2cc(C[C@H]3CCCO3)cnc2n1 587562687 INDCBKKUKOXMGP-MRVPVSSYSA-N 247.254 1.158 0 1 BDAF O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)[C@H]2CCCCN12 5425885 YQMWQSMYVPLYDI-XJFOESAGSA-N 248.370 1.872 0 1 BDAF biogenic,in-vitro CCCN(CCN(C)C)c1ccccn1 169333936 RFBBAIPIHLYHLB-UHFFFAOYSA-N 207.321 1.860 0 1 BDAF CC(C)(C)C(=O)N1N=CC[C@H]1c1cnc[nH]1 1857550133 CVMJXJSABDYOPX-VIFPVBQESA-N 220.276 1.715 0 1 BDAF Oc1n[n+](-c2c(Cl)cccc2Cl)no1 29312630 CMRSYBFLEAQVSJ-UHFFFAOYSA-O 233.034 1.359 0 1 BDAF C1=C(c2cncnc2)C[C@H]2CNC[C@H]1C2 101576560 BOLXMIIYJAOMEO-UWVGGRQHSA-N 201.273 1.489 0 1 BDAF O=C1N[C@H](C(=O)O)[C@H](/C=C/c2ccccc2)O1 28708730 NSXXBVSMJWZVGR-CAFLDADYSA-N 233.223 1.261 0 1 BDAF in-vivo CCC[C@@H]1OC(=O)CCCC=C[C@H](O)[C@@H]1O 2356452194 IZFXFVSOQMEZKB-NHCYSSNCSA-N 228.288 1.160 0 1 BDAF CC(C)c1cc2c(=O)[nH]c(C(=O)O)nc2s1 39240751 YCFSYIYRCMFZTM-UHFFFAOYSA-N 238.268 1.806 0 1 BDAF Clc1cncc(OC[C@]23C[C@H]2CCN3)c1 1911578802 NXYMRNPNBDPMMA-LDYMZIIASA-N 224.691 1.866 0 1 BDAF CCCC(=O)O[C@]12C=C[C@H](O)C[C@H]1OCC2 40392665 BLGCXVWHHHCHBY-UMNHJUIQSA-N 226.272 1.178 0 1 BDAF OCCSC[C@@H](O)C[C@H](O)c1ccccc1 95784946 VVLWNCXGRAXDOB-RYUDHWBXSA-N 242.340 1.197 0 1 BDAF OCCc1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586911649 KJAFQVRIPKDNQY-SNVBAGLBSA-N 232.283 1.602 0 1 BDAF O=c1[nH]c2cccnc2n1CCc1ccccc1 169320932 DDUHPMNBAIFYJA-UHFFFAOYSA-N 239.278 1.967 0 1 BDAF C[C@@H]1[C@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2 13657514 YSNZXINBSIZCTE-GGZOMVNGSA-N 229.283 1.973 0 1 BDAF CCOc1nc2cc(N)cc(CC)c2c(=O)o1 27547284 HTTJGORHVJQXCB-UHFFFAOYSA-N 234.255 1.731 0 1 BDAF Cn1cnc2c(N[C@@H]3C[C@@H]4CC[C@@H]3C4)ncnc21 100650187 MTQYIGCUBBMQCJ-OPRDCNLKSA-N 243.314 1.964 0 1 BDAF Clc1ccc(N2C[C@H]3C[C@H](C2)N3)cn1 100086508 FEXJEKNXTSHUSJ-HTQZYQBOSA-N 209.680 1.286 0 1 BDAF COCc1c(O)cccc1C=C[C@@H](O)[C@@H](C)O 2356721770 OACLBOXVALMZFJ-BXKDBHETSA-N 238.283 1.294 0 1 BDAF O=c1ccc(CCCO)nn1Cc1ccccc1 64503472 KHBHMMFKYRMZKW-UHFFFAOYSA-N 244.294 1.217 0 1 BDAF FC(F)(F)OCc1nc2cnncc2[nH]1 587125129 QAOUKFMGSPXTGO-UHFFFAOYSA-N 218.138 1.389 0 1 BDAF Oc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586912331 CIKCXCJNXFQVPI-UHFFFAOYSA-N 234.255 1.267 0 1 BDAF Cc1ccnc2[nH]c([C@@H]3CSCC(=O)N3)nc12 587043469 RCJNOLLYAISRAV-ZETCQYMHSA-N 248.311 1.170 0 1 BDAF C[C@]12C[C@@H]1CCc1cc3c(O)nc(O)nc3nc12 587560953 DDLZNHLETOXICQ-CPFSXVBKSA-N 243.266 1.660 0 1 BDAF O=C(NCc1ccco1)n1nnc2ccccc21 146907064 KIAIJNLLJLSHGX-UHFFFAOYSA-N 242.238 1.782 0 1 BDAF Cc1c2nc(N(C)C)nc-2ccc2[nH]c(N)nc12 14637433 NSYIAXVMZBXXKF-UHFFFAOYSA-N 242.286 1.414 0 1 BDAF CN(C)C(=O)Oc1cccc2c1[C@H](N)CC2 13492220 KUTPSNLZCMOGGE-SECBINFHSA-N 220.272 1.693 0 1 BDAF Fc1ccc(-n2cnc3ncncc32)cc1 13608590 MEXAWYGXLWOZHD-UHFFFAOYSA-N 214.203 1.955 0 1 BDAF NCCCNCc1nc(-c2ccccc2)no1 1204611741 BTYSSFOKTPWXDV-UHFFFAOYSA-N 232.287 1.175 0 1 BDAF O=C1C[C@@H](c2ccccc2F)n2ccnc2N1 101723833 GFAOPNLNHQDIDL-JTQLQIEISA-N 231.230 1.954 0 1 BDAF CC[C@@H](C)C(NC(=O)CCC(=O)O)=C(O)O 69488806 GMIZRNPVWWGSLD-ZCFIWIBFSA-N 231.248 1.299 0 1 BDAF endogenous,in-vitro CN1CCCc2c1c1cc(O)ccc1[nH]c2=O 118734018 WFMDVJUFWFYUFP-UHFFFAOYSA-N 230.267 1.616 0 1 BDAF O=Cc1c(O)cccc1C=CC=CC(=O)O 2356510317 VBJLDODJYBNMKG-UHFFFAOYSA-N 218.208 1.859 0 1 BDAF C[C@H]1C[C@@H](O)c2oc(=O)c3c(O)cc(O)cc3c21 2356802323 SCFMVUPTCSDHNB-SSDLBLMSSA-N 248.234 1.745 0 1 BDAF C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CCO 34998263 MOXJTUNOIGNZKZ-GAIPPQHRSA-N 224.300 1.903 0 1 BDAF COc1cc(CO)nc(-c2ccccn2)c1OC 72179613 NOWSJBQEOYCSBC-UHFFFAOYSA-N 246.266 1.653 0 1 BDAF in-vitro NC(=O)c1nc(-c2ccns2)c2ccccn12 653792995 YTNDIPNEFMPJKF-UHFFFAOYSA-N 244.279 1.557 0 1 BDAF Cc1nccc2[nH]c(-c3cncc(N)c3)nc12 587254359 NFKJCWPJHMQPMZ-UHFFFAOYSA-N 225.255 1.911 0 1 BDAF O=C1CCC[C@@H](c2nc3ncc[nH]c-3n2)CC1 586887501 UMPBXYCMJZVQCT-MRVPVSSYSA-N 230.271 1.921 0 1 BDAF Nc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1F 587139533 NPXMAEZVAYJPJH-UHFFFAOYSA-N 245.217 1.447 0 1 BDAF C[C@H]1SC(c2ccccc2O)=N[C@H]1CO 145503842 ZVWPMYHMXUXIMC-APPZFPTMSA-N 223.297 1.635 0 1 BDAF CCC(=O)NC[C@H]1Cc2cccc(OC)c2C1 13781246 XAGPNFOMFUTJHH-JTQLQIEISA-N 233.311 1.936 0 1 BDAF Cc1nccn1C[C@H](O)COC1CCCCC1 789807 XDCMYKKSQPXGOY-LBPRGKRZSA-N 238.331 1.902 0 3 BDAF CCSc1nn2c(C)nnc2s1 6411587 GASKLLGYESCIOX-UHFFFAOYSA-N 200.292 1.606 0 1 BDAF O=c1c(-c2ccccc2)c(N2CCCC2)c1=O 6892927 UQFYLZWRQFCUKV-UHFFFAOYSA-N 227.263 1.550 0 1 BDAF C[C@@H]1CCCn2c1nc1c(c2=O)CCC1 29332839 AENNHLBUQQFYQK-MRVPVSSYSA-N 204.273 1.629 0 1 BDAF CCC[C@H](O)[C@H](O)C=CC[C@H]1OC(=O)C[C@H]1C 2356693999 SUNFUEXEDPIITD-WRWGMCAJSA-N 242.315 1.406 0 1 BDAF O=C1C=CC[C@@H]([C@@H]2O[C@H]2c2ccccc2)O1 38271949 GMKNQTQLCWOLSD-DRZSPHRISA-N 216.236 1.998 0 1 BDAF Cc1nn(-c2cccc(F)c2)cc1-c1nnn[nH]1 96938408 HEQRWHSZLZHAAH-UHFFFAOYSA-N 244.233 1.500 0 1 BDAF O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12 96908036 ANCCVNZGJCOSCD-GFCCVEGCSA-N 242.322 1.534 0 1 BDAF Cc1cc2[nH]c([C@@]3(N)CCOC3)nc2c(C)n1 587248460 QJQWNOMJEKYUMU-GFCCVEGCSA-N 232.287 1.149 0 1 BDAF N=c1[nH]ccc2[nH]c(/C=C/C=C/C(=O)O)nc12 587966900 DWIXQLXMXJSCQC-ZPUQHVIOSA-N 230.227 1.024 0 1 BDAF N[C@@H](N=O)c1ccccc1CN1CCC(O)CC1 957734712 BPERSMUBUOXZKL-ZDUSSCGKSA-N 249.314 1.367 0 1 BDAF Cn1c(O)c(N)c2cc3c(cc21)OCCO3 958577569 ZCUVVVVIRZHOBF-UHFFFAOYSA-N 220.228 1.237 0 1 BDAF O=C1Nc2nc3ccccc3n2N=C2CCC[C@@H]12 5647456 JNGXXUZKGRHYRO-MRVPVSSYSA-N 240.266 1.993 0 1 BDAF Cc1ncc([C@H]2CN3CC[C@H]2C3)nc1C 13448229 PMZINWVPTQJZLT-QWRGUYRKSA-N 203.289 1.513 0 1 BDAF O=C(O)[C@H]1C[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)C3)[C@@H]2C1 169361612 RKLMSTQEVORNHJ-JFFSLAIJSA-N 224.256 1.454 0 1 BDAF CC(=O)O[C@H]1CCCC[C@H]1N1CCOCC1 103277159 JAKGGEPYIBFOKO-NEPJUHHUSA-N 227.304 1.193 0 1 BDAF CCOC(=S)c1ncn2c1NC(=S)CC2 29407023 VZKJSWONJNBRHQ-UHFFFAOYSA-N 241.341 1.738 0 1 BDAF COc1cc([C@H](C)C[C@H](C)O)oc(=O)c1C 2356558088 LKMONPXQUNHKRY-SFYZADRCSA-N 226.272 1.831 0 1 BDAF CCc1nn(C)c(N)c1C(=O)c1ccccc1 29206396 DBQYNCFIQJKEHE-UHFFFAOYSA-N 229.283 1.796 0 1 BDAF CC(=O)O[C@H]1C[C@@H]2C=C[C@@H]3[C@H](CC[C@@H]13)O2 195482285 GEHSQLAXYPSWLX-SVNGYHJRSA-N 208.257 1.672 0 1 BDAF C[C@@H](O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2 238753354 OSLIAKPCKSPDOS-GAIZREDOSA-N 224.300 1.698 0 1 BDAF Cc1cccc2nc([C@@H]3CSCC(=O)N3)[nH]c12 587040737 BCZJJYKENYFCEU-VIFPVBQESA-N 247.323 1.775 0 1 BDAF CC(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1 586908341 NFAWEZZRBRJRFP-UHFFFAOYSA-N 246.266 1.681 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(C(C)C)O2 587403076 DYFDMAJGEVLCFE-CQSZACIVSA-N 249.310 1.930 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN(C)C)O2 587387163 NOIQAIIZBKIYBO-CQSZACIVSA-N 248.326 1.863 0 1 BDAF CCOC(=O)c1nc2ccccc2n(CC)c1=O 1648091 OQXPZNJRVQZVNS-UHFFFAOYSA-N 246.266 1.593 0 1 BDAF C[n+]1cccc2c1CC[C@H]1[C@@H](O)CCC[C@@H]21 26260969 BUNWWTMFKMOFPX-SUHUHFCYSA-N 218.320 1.702 0 1 BDAF CC[C@H](C)[C@@H](N)C(=O)NC(=C(O)O)C(C)C 100387225 ZYMHWGMFVVVWCL-JGVFFNPUSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro CC[C@H]1CCC(O)=C2C=C(CO)C(=O)O[C@@H]21 2356719896 KPDHBJMYFIFZIJ-WRWORJQWSA-N 224.256 1.463 0 1 BDAF Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl 35080297 NYHCAFZZTFTEHK-MWLCHTKSSA-N 237.734 1.842 0 1 BDAF O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1C21CCCC1 216171363 CEEWFKXHCKFINM-XKNYDFJKSA-N 236.267 1.764 0 1 BDAF CO[P@@]1(=O)CCCC(CO)=C(C)O1 45348735 YWRGRWXWXDTAMQ-ZDUSSCGKSA-N 206.178 1.903 0 1 BDAF COC(=O)[C@@H]1COC(/C=C/c2ccccc2)=N1 36405640 JHMUDCOCDWMMDI-AEZGRPFRSA-N 231.251 1.670 0 1 BDAF C[C@@H](CC(=O)O)C[C@@]1(O)C[C@H]2CC[C@H]1CN2C 257726660 YWVYEZNFPRWGMM-MEWQQHAOSA-N 241.331 1.333 0 1 BDAF endogenous,in-man Cc1ccccc1[B@@-]1(c2ccccc2)NCCO1 261161108 QWWZOEGRRGZFNF-INIZCTEOSA-N 238.119 1.171 0 1 BDAF Cc1cc2[nH]c([C@H](N)[C@H](C)F)nc2c(C)n1 587126790 YUFPBUYKPIVCNQ-IMTBSYHQSA-N 222.267 1.933 0 1 BDAF CCOC(=O)Cc1nc2c(Cl)ccnc2[nH]1 587777507 OASUPQQUFNOJNK-UHFFFAOYSA-N 239.662 1.717 0 1 BDAF NC1CC(Cc2nc3cc4c(cc3[nH]2)OCO4)C1 587255057 CPPIQJQCCBONHP-UHFFFAOYSA-N 245.282 1.571 0 1 BDAF CC(C)[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587562058 OONFLSJKXAIMPY-SSDOTTSWSA-N 231.255 1.732 0 1 BDAF Cc1cnc2[nH]c(C[S@](=O)CC3CC3)nc2c1 586960921 YGSHLAQZYSARNH-QGZVFWFLSA-N 249.339 1.925 0 1 BDAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H](N)N=O 957689023 FBHVSVREPSZGGG-SFYZADRCSA-N 229.280 1.437 0 1 BDAF CN(C)CCOc1ccc([C@@H](N)N=O)cc1 957678744 GUVVXDIHKHVFRW-NSHDSACASA-N 223.276 1.351 0 1 BDAF O=c1onc2n1C=CS[C@]2(O)c1ccccc1 13475279 XUDJAHZBZAANCY-LLVKDONJSA-N 248.263 1.205 0 1 BDAF CCc1nsc([C@H]2CN3CC[C@@H]2C3)n1 3787841 DBCPVPWTBWULAO-SFYZADRCSA-N 209.318 1.520 0 1 BDAF O=C(NCCO[N+](=O)[O-])c1cc2ccccc2[nH]1 29060082 NTFGVRBBTXWUCX-UHFFFAOYSA-N 249.226 1.106 0 1 BDAF NC(=O)NC12C[C@@H]3C[C@H](CC(F)(C3)C1)C2 102944151 SBUGVGNGQYOBAX-YJTAMFCSSA-N 212.268 1.716 0 1 BDAF CN[C@]1(c2ccccc2Cl)CCCNC1=O 71317789 OBFQENXLIIDWAD-LBPRGKRZSA-N 238.718 1.665 0 1 BDAF O=C(O)CC[C@@H]1C(=O)CC[C@@H]2C(=O)CC[C@@H]12 219958066 ZQAUIEVSJAPKIH-VGMNWLOBSA-N 224.256 1.426 0 1 BDAF in-vitro COCCO[C@H]1CC=C2CCN(C)[C@H]2C1 299834227 QXKNFCNVURVMES-RYUDHWBXSA-N 211.305 1.442 0 1 BDAF [C-]#[N+]c1coc(C(=O)N2C[C@H]3CNC[C@@H](C3)C2)c1 169711291 OSJIDFLDLQNOCY-NXEZZACHSA-N 245.282 1.512 0 1 BDAF CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1 4238932 YOCHCPWOAZBXNP-UHFFFAOYSA-N 245.286 1.262 0 1 BDAF Oc1cccc2oc3nnnc-3c(O)c12 100836859 CTLVSIBVIJPICB-UHFFFAOYSA-N 203.157 1.134 0 1 BDAF Cc1nc2ncnn2c2c1CCN2CCC(C)C 28011003 FUXKJXAUMAFIHN-UHFFFAOYSA-N 245.330 1.841 0 1 BDAF COc1cc(=O)oc(C=CC(=O)O)c1C 2356395539 RKIATQDHYLUPSL-UHFFFAOYSA-N 210.185 1.055 0 1 BDAF CC1(C)COC(/C=C/C2=NC(C)(C)CO2)=N1 31905992 PXWBFBGUOIFCFI-AATRIKPKSA-N 222.288 1.957 0 1 BDAF CN1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1 40379204 CZGUWBMWWWXIOR-SNVBAGLBSA-N 244.298 1.429 0 1 BDAF C[C@H](N)C(=O)Nc1ccc(O)c2ccccc12 45284638 STJNNZLBPOZPJR-QMMMGPOBSA-N 230.267 1.831 0 1 BDAF O=C1C[C@H](c2cccc3ccccc23)C(=O)N1 148735652 BYBZLRMZLUGIDL-GFCCVEGCSA-N 225.247 1.970 0 1 BDAF c1nc(N2CC[C@]3(CCCN3)C2)c2cc[nH]c2n1 143884297 ASAIGKIVNQRGFX-CYBMUJFWSA-N 243.314 1.290 0 1 BDAF Cc1cc2cccc(NCCO)c2nc1O 473136141 XZGNXEKDDMNKMX-UHFFFAOYSA-N 218.256 1.653 0 1 BDAF Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1 299819790 BJEQVSSLHUOXSE-UHFFFAOYSA-N 231.251 1.690 0 1 BDAF CC12CN3[C@@H](O)[C@](C)(C1)C[C@@](C)(C2)[C@@H]3O 169295842 VTEORJOCYBNXNQ-GAIPPQHRSA-N 211.305 1.155 0 1 BDAF CCCCN1CN(CC(=O)O)CSC1=S 34458713 KQSFMHKBKUMGPL-UHFFFAOYSA-N 248.373 1.422 0 1 BDAF CN(C)C[C@H]1CO[C@@H]2Cc3ccccc3[C@@H]1O2 102971790 RDWGOPQMVXNOEN-FPMFFAJLSA-N 233.311 1.835 0 1 BDAF Cc1cccnc1C=CC=C[C@@H](O)[C@H](C)O 2356613913 BTUAGFOIXNSRQC-WCQYABFASA-N 219.284 1.701 0 1 BDAF CC(C)Oc1cccc2c1C(=O)N1CCNC[C@H]21 36270492 OGYGHKGXCTYKEZ-LLVKDONJSA-N 246.310 1.574 0 1 BDAF CCOC(=O)/C=C1/C(=O)N(C)c2ccccc21 138930986 PZNCPOWSZDXGHT-CSKARUKUSA-N 231.251 1.610 0 1 BDAF Nc1cc2c(ncn2[C@H]2CCCCO2)c(=O)[nH]1 139778921 OHNJNTRBCOAXKQ-SECBINFHSA-N 234.259 1.006 0 1 BDAF NCCCNC(=O)Nc1ccc2ccccc2n1 221053466 JAOBLJNKTOJLTB-UHFFFAOYSA-N 244.298 1.705 0 1 BDAF O=[N+]([O-])OC[C@@H](Cc1ccccc1)O[N+](=O)[O-] 40380518 YRZMFQIZJSPQHX-SECBINFHSA-N 242.187 1.014 0 1 BDAF C[C@@H](O)c1ncc(-c2nc3ncc[nH]c-3n2)s1 587022665 UONOVQIWLHWGTR-RXMQYKEDSA-N 247.283 1.481 0 1 BDAF CC1=CCCc2cc3c(O)nc(O)nc3nc21 587561690 JXOMHORZRCUGJM-UHFFFAOYSA-N 229.239 1.786 0 1 BDAF CCNC(=O)CCc1nc2ccc(C)cc2[nH]1 587230414 IUDYXJADRALGHF-UHFFFAOYSA-N 231.299 1.940 0 1 BDAF O=[S@](Cc1nc2cncnc2[nH]1)CC1CC1 586961026 ZPXHFWKDSADFOU-INIZCTEOSA-N 236.300 1.012 0 1 BDAF NC(=O)c1c(F)ccc2nc([C@@H]3CCCN3)[nH]c12 1857608064 KHAPSTZCIQVQBR-QMMMGPOBSA-N 248.261 1.225 0 1 BDAF O=C(O)CCn1nnc2ccc(Cl)cc21 1772634033 JBFTXCIQHJKETI-UHFFFAOYSA-N 225.635 1.559 0 1 BDAF Cc1c(-c2cncc(F)c2)nn2c1NC(=O)CC2 1772643880 LQQKRKWJHJAKOS-UHFFFAOYSA-N 246.245 1.735 0 1 BDAF CC[C@H]1[C@@H](Cc2cncn2C)CS[C@H]1O 13447179 GYARYICIOJNOLJ-INTQDDNPSA-N 226.345 1.670 0 1 BDAF Nc1cc2c(cn1)[C@H]1C[C@@H]3CC[C@@H]1N3C2 101156132 KHHRTUOSBBRCOP-NGZCFLSTSA-N 201.273 1.498 0 1 BDAF CC1(C)N(O)C(c2ccco2)=[N+]([O-])C1(C)C 28713483 JYNQXUKOBDCODF-UHFFFAOYSA-N 224.260 1.799 0 1 BDAF COCC/N=c1\ssnc1Cl 59064077 MUBCMDNJTHSHSB-ALCCZGGFSA-N 210.711 1.405 0 1 BDAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1C 103346123 FLFMIECXSCVSCM-DESAVFHASA-N 214.290 1.530 0 1 BDAF Cc1cccnc1NC(=O)Nc1nc(O)cn1C 28570234 ZDZQPVFMWLZHFJ-UHFFFAOYSA-N 247.258 1.473 0 1 BDAF CN1c2cccc(Cl)c2C[C@H]1C1=NCCN1 28090182 AGODGIIHDUBDST-NSHDSACASA-N 235.718 1.703 0 1 BDAF COc1cc([C@@H](C)C[C@H](C)O)oc(=O)c1C 2356558089 LKMONPXQUNHKRY-YUMQZZPRSA-N 226.272 1.831 0 1 BDAF O=C(O)[C@@H](CO)CCCCCCn1ccnc1 36242079 DZCHDHYTGXLJIA-LLVKDONJSA-N 240.303 1.527 0 1 BDAF CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1 34517686 IZRAERNBXVOHGW-IMJSIDKUSA-N 222.287 1.109 0 1 BDAF CCCCCCn1nnnc1[C@@H]1CCOC1=O 84653939 NSTXCHXZOUULBL-VIFPVBQESA-N 238.291 1.284 0 1 BDAF Clc1ccc(N2CC[C@@]3(CCN3)C2)cn1 40423548 JGNWYPPUUWHRGM-NSHDSACASA-N 223.707 1.677 0 1 BDAF CC1(C)CC[C@@]2(CCN=C3[C@H](O)CCN32)C1 238746220 YZEUZOSHNOPWTH-ZWNOBZJWSA-N 222.332 1.804 0 1 BDAF CCCCOC(=O)C[C@@H]1COCCC1=O 230589933 XTZATOSHIQEMFD-SECBINFHSA-N 214.261 1.325 0 1 BDAF CC[C@@](C)(O)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C 238787029 GIMCNFHSLMRMLR-DSGJEKMBSA-N 242.315 1.262 0 1 BDAF COC(=O)[C@@H]1C/C(=C\N(C)C)C(SC)=N1 377840996 XYWJCBNSRQRFDH-CZEYKFRCSA-N 228.317 1.139 0 1 BDAF CC[C@H](C)c1cc(=O)n(C(=O)N(C)C)o1 299857846 DDDKOWUYTYKDSQ-ZETCQYMHSA-N 212.249 1.485 0 1 BDAF CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2 653842790 SOUMZFCXQXUPKF-LLVKDONJSA-N 245.326 1.357 0 1 BDAF O=C1Cc2ccc(-c3cccnc3)cc2C(=O)N1 653725334 CDEABCWTPYGVHD-UHFFFAOYSA-N 238.246 1.561 0 1 BDAF C=C(NC(C)=O)c1nc2cccc(F)c2[nH]1 587202265 DBIQHTCVASXXJY-UHFFFAOYSA-N 219.219 1.809 0 1 BDAF OC[C@H]1Cc2c1nc1cccc3c1c2CC3 587215833 OCJAQNSBKFUIFH-SECBINFHSA-N 211.264 1.965 0 1 BDAF Cc1cnc2[nH]c([C@H](O)C(C)(C)CO)nc2c1 586901412 PSPKPSMPAFOZAC-VIFPVBQESA-N 235.287 1.318 0 1 BDAF COc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cn1 587247088 VBWVKDUGMLSBNQ-BQBZGAKWSA-N 218.260 1.171 0 1 BDAF Cc1cc(F)c2[nH]c(CC3OCCO3)nc2c1 586907003 BXFBTGUEQYDJOG-UHFFFAOYSA-N 236.246 1.926 0 1 BDAF C=CC(=O)Nc1cnn(-c2ccccc2)c1 1857572181 NAZWVVZWFJUCBM-UHFFFAOYSA-N 213.240 1.997 0 1 BDAF COc1ccc2cc(CCNC(C)=O)n(C)c2c1 13781145 QVGNDSWLFVFADB-UHFFFAOYSA-N 246.310 1.866 0 1 BDAF COC(=O)[C@]12CC[C@H](C(F)(F)C1=O)C2(C)C 1654887 WXASKDCRCVAPLV-WKEGUHRASA-N 232.226 1.800 0 1 BDAF O=C(OCc1ccccc1)P(=O)(O)O 3653713 ZCOWKZYTEWZRSU-UHFFFAOYSA-N 216.129 1.501 0 1 BDAF COC(=O)CC1=CO[C@H]2OCC3=CC[C@@H]1[C@H]32 7992249 ZUHXEGMWUBZESH-ZMLRMANQSA-N 222.240 1.382 0 1 BDAF CN1C[C@H]2CC[C@@H](O)[C@@H]1CN2Cc1ccccc1 28712968 NHNVWOOBLVBHIJ-QLFBSQMISA-N 246.354 1.326 0 1 BDAF CN1CCO[C@@H](OCc2ccccc2)C1 2356294107 QJQNPOISZVBIKI-LBPRGKRZSA-N 207.273 1.491 0 1 BDAF CCOC(=O)c1nc(O)c2c(C)csc2n1 39240749 COPPXSKHTAHKTA-UHFFFAOYSA-N 238.268 1.882 0 1 BDAF CC/C=C\CCCCOS(=O)(=O)O 34145802 VWHWMQCIWRGWAE-ARJAWSKDSA-N 208.279 1.942 0 1 BDAF C[C@@H](NC(=O)C(=O)O)c1cccc2c1CCCC2 35260775 AZPYIZVYQPQTNO-SECBINFHSA-N 247.294 1.827 0 1 BDAF CCn1c(NCC(C)C)nc2c(N)ncnc21 40846849 OIZMRPGGYAMDQX-UHFFFAOYSA-N 234.307 1.496 0 1 BDAF OCCCc1cncn1Cc1ccc(F)cc1 45336426 MTJKAAUUQRJJML-UHFFFAOYSA-N 234.274 1.995 0 1 BDAF COc1c(O)cc2c(C)coc(=O)c2c1OC 238782126 ZYJDYPZRRJTBMY-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF O=C(c1ncncc1O)N1CCC2(CCC2)C1 1857579173 UNZPFZNKNHHQOM-UHFFFAOYSA-N 233.271 1.198 0 1 BDAF CC(=O)/N=c1\sc2c(c(O)c1O)CCCC2 617991101 JFBRSWXRCSCRTJ-QXMHVHEDSA-N 239.296 1.485 0 1 BDAF CC(=O)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405223 JVONFNAOXWAGDA-LLVKDONJSA-N 219.240 1.500 0 1 BDAF Cn1cc(Br)c(CN=O)n1 957572232 LEMMCIBTPUQICK-UHFFFAOYSA-N 204.027 1.449 0 1 BDAF COc1cc(OC)c2c(c1)C(=O)N(C(C)C)C2=O 1772604060 CDTOYJLBJSCJHG-UHFFFAOYSA-N 249.266 1.708 0 1 BDAF CNc1nc2ccc(C)c3[nH]c(NC)nc3c-2n1 5544931 LXIVOMCYVMHCBA-UHFFFAOYSA-N 242.286 1.850 0 1 BDAF biogenic CO/C(O)=C/c1nc2ccccc2[nH]c1=O 18122869 HCDRCHQMYZJHFF-UXBLZVDNSA-N 218.212 1.426 0 1 BDAF O=c1c(Cl)c(-c2nnn[nH]2)oc2ccccc12 3608802 LPKGQHBYVFYNTI-UHFFFAOYSA-N 248.629 1.627 0 1 BDAF C[C@@H]1CCc2nc3c(c(=O)n2C1)CCC3 29337906 WIQLEPJSTNXIQX-MRVPVSSYSA-N 204.273 1.314 0 1 BDAF O=C(Cc1ccccc1)N1O[C@H]2C=C[C@H]1C2 102899634 PXAWMDJHLRWUEM-RYUDHWBXSA-N 215.252 1.700 0 1 BDAF CCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C[C@@H](C)O)O1 2356716655 TYLXUBSIWBBGAA-ZNSHCXBVSA-N 230.304 1.504 0 1 BDAF Nc1nn2c(C=O)c(-c3ccccc3)nc2s1 73172166 FLOQERCKEAONET-UHFFFAOYSA-N 244.279 1.853 0 1 BDAF CCc1c(C(=O)OC)[n+](=O)c2ccccc2n1O 137260657 ZDEXJLRHXQTLAF-UHFFFAOYSA-N 249.246 1.142 0 1 BDAF O=C1c2ccc(Cl)cc2OC[C@H]1n1cnnc1 40556680 ZEBKRWDISFKGFV-SECBINFHSA-N 249.657 1.748 0 1 BDAF COc1cncc2nc(-c3csc(O)n3)[nH]c12 587016672 FODPOZXYTHRQDD-UHFFFAOYSA-N 248.267 1.796 0 1 BDAF CCS[C@H](C)C[C@H](CN)CC(=O)O 1857751316 WPMSCPQVGTVLCN-SFYZADRCSA-N 205.323 1.568 0 1 BDAF CCOC(=O)c1c(O)[nH]c2cccc(C)c2c1=O 13833623 YORARJRBIVDJFQ-UHFFFAOYSA-N 247.250 1.719 0 1 BDAF CCc1ccc(N2CCCC(=O)N2)cc1 28767144 PVKUVWMLRRCUHO-UHFFFAOYSA-N 204.273 1.880 0 1 BDAF CN(C)[C@H]1Cc2cccc3ncn(c23)C1 27714184 SHTKKIRPSYJFRO-JTQLQIEISA-N 201.273 1.523 0 1 BDAF CC(C)CN(N)C[C@@H](O)c1ccccc1 64474956 ODXFGRZMHSHETM-GFCCVEGCSA-N 208.305 1.552 0 1 BDAF C[C@H](CCOC(=S)N(C)C)N(C)C 40894375 CAJBPFPCEFVOJE-MRVPVSSYSA-N 204.339 1.190 0 1 BDAF FC(F)(F)OCc1nc2cccnc2[nH]1 587123581 IXNLSECJSPIJAB-UHFFFAOYSA-N 217.150 1.994 0 1 BDAF COc1cncc2nc([C@H]3CCOC3)[nH]c12 586911311 GSZBNTLIAHJHMU-ZETCQYMHSA-N 219.244 1.470 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cncc(Cl)c2[nH]1 587123909 KYXOJHWWQPHJHO-FBCQKBJTSA-N 228.658 1.969 0 1 BDAF Cc1nccc2[nH]c(Cc3ccc(=N)[nH]c3)nc12 587253736 DBBDURBOGONKIK-UHFFFAOYSA-N 239.282 1.665 0 1 BDAF Cn1cc(O)nc1NC(=O)Nc1ccccn1 169719810 OLXISMRXRFSPJK-UHFFFAOYSA-N 233.231 1.165 0 1 BDAF CC(C)NC(=O)C1CCN(c2cncnc2)CC1 201486870 LOTJNEYAJIEKHY-UHFFFAOYSA-N 248.330 1.218 0 3 BDAF CC(C)CC(=O)O[C@H]1C[C@H]2[C@H](O)C[C@H](C1)N2C 100900442 APLLVFVOTXZBFO-WHOHXGKFSA-N 241.331 1.172 0 1 BDAF in-vitro CN(C)CCS(=O)(=O)Cc1ccc(F)cc1 103249113 VMHHWARWVWELHL-UHFFFAOYSA-N 245.319 1.302 0 1 BDAF CC[C@H](C(=O)O)c1ccc(S(=O)(=O)O)cc1 59065814 UBOLIQIJRBLRGQ-VIFPVBQESA-N 244.268 1.512 0 1 BDAF in-vitro CC(C)=CC[C@H]1C=C(CO)CCOC1=O 2356788486 CDMXXKGHKSTJBH-NSHDSACASA-N 210.273 1.825 0 1 BDAF [O-][n+]1c2ccccc2nn1-c1ccc(O)cc1 653773255 PYVUQHZPVMADLK-UHFFFAOYSA-N 227.223 1.365 0 1 BDAF CC(=O)c1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587196964 DPJLWQNLRYKPOX-UHFFFAOYSA-N 245.282 1.396 0 1 BDAF C[C@@H](C[C@@H](N)N=O)NC(=O)OC(C)(C)C 957668218 DIFLEBTZOPKLSR-BQBZGAKWSA-N 217.269 1.341 0 1 BDAF Cc1ccnc2c1CCN[C@]2(C)c1nonc1C 963075009 ZCHJKNLVWSEMRR-CYBMUJFWSA-N 244.298 1.491 0 1 BDAF COc1cc(=O)n(C)nc1Cc1ccccc1 1857745714 VYNWAIHCDWWILI-UHFFFAOYSA-N 230.267 1.380 0 1 BDAF C[C@H](O)c1ccc(O)c(C(=O)CC(C)(C)O)c1 14455052 HOGODXDDFLHTIP-QMMMGPOBSA-N 238.283 1.789 0 1 BDAF CC1(C)N[PH]2(Nc3ccccc3O2)OC1=O 150601894 RCZPHFWOWOBQID-UHFFFAOYSA-N 240.199 1.826 0 1 BDAF Cc1nnc2c([n+]1[O-])C[C@H](C(C)(C)C)CC2 169318553 YODHHZFLXVBWCN-SECBINFHSA-N 221.304 1.569 0 1 BDAF COc1cccc2c1[C@]1(O)[C@H](O)CCC[C@H]21 1634674 ZTZRASRNJZCADA-IRUJWGPZSA-N 220.268 1.525 0 1 BDAF c1cc(-c2ncnn2-c2ccncc2)ccn1 227016 VGGIWECUWWKXAZ-UHFFFAOYSA-N 223.239 1.724 0 1 BDAF COC(=O)CC1=CO[C@@H]2OCC3=CC[C@@H]1[C@H]32 7992250 ZUHXEGMWUBZESH-DLOVCJGASA-N 222.240 1.382 0 1 BDAF COC(=O)C[C@@H]1OC(=O)c2c(O)cccc21 2356448282 XJDPLHFMBSHYTB-QMMMGPOBSA-N 222.196 1.167 0 1 BDAF COc1cc(-c2cc(O)n3nccc3n2)ccn1 23310776 BLPBEMZXOLERBR-UHFFFAOYSA-N 242.238 1.506 0 1 BDAF CC1(C)C[C@H]2[C@@H]1CC(=O)[C@]1(C)O[C@@H]2CC[C@@H]1O 2356697937 XTBAZDAJWGCPOD-GRZGAGJTSA-N 238.327 1.920 0 1 BDAF CN(C)CCc1cc2c(cc1C(=O)O)OCO2 5957983 BOZYJTCKDCTZDN-UHFFFAOYSA-N 237.255 1.218 0 1 BDAF biogenic CCCCC(=O)CCC(=O)CC(=O)O 33822319 AEVOBXGBFZDZTC-UHFFFAOYSA-N 200.234 1.570 0 1 BDAF C/C=C1\C[C@H]2[C@@H](O)Nc3ccccc3C(=O)N2C1 43062937 ULQQQQMOGBDJEB-PHVGEZJSSA-N 244.294 1.591 0 1 BDAF C[C@H]1C2=C(CC[C@@H]([C@@H](C)CO)C2)C[C@@H](O)[C@@H]1O 85838246 FENBJPJEJMTESB-XSYNQRDESA-N 240.343 1.473 0 1 BDAF COc1ccc(OC)c(S[C@H]2CC(=O)N2)c1 299872097 ZYOVSNJBIRFUBV-NSHDSACASA-N 239.296 1.642 0 1 BDAF CC/C=C/Cc1cnc2nc(O)nc(O)c2c1 587561941 MPOBDTULXQGAGR-ONEGZZNKSA-N 231.255 1.945 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(O)cc2[nH]1 587235877 RPFDRUQERJHMRS-HTQZYQBOSA-N 231.255 1.118 0 1 BDAF C[C@H](CN(C)C(=O)OC(C)(C)C)[C@@H](N)N=O 957674609 URVYTEVEHLAGDY-SFYZADRCSA-N 231.296 1.541 0 1 BDAF Cc1cc2ncn(C[C@H](N)N=O)c2cc1C 957968175 NXIJTYQNBCGRAZ-LLVKDONJSA-N 218.260 1.704 0 1 BDAF C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 19808 JOWRXNKDYPXQEW-NSHDSACASA-N 239.225 1.464 0 1 BDAF Cc1nc(C)c([C@@H]2CN3CC[C@H]2C3)nc1C 13448240 XMIUIQVXHRVICM-NWDGAFQWSA-N 217.316 1.821 0 1 BDAF Cc1ccc([C@@H]2CC(=O)n3nc(N)nc3N2)cc1 6720899 JPIYUGLQZFZIMP-VIFPVBQESA-N 243.270 1.366 0 1 BDAF O=C1OCCN=C1/C=C(\O)c1ccccc1 101896014 TYSKNNZBPDMYRS-FLIBITNWSA-N 217.224 1.583 0 1 BDAF c1nc(N2CCC2)c2ncn(CC3CC3)c2n1 26961128 SKGUFRGGXAANPX-UHFFFAOYSA-N 229.287 1.446 0 1 BDAF C[n+]1cccc2c1CC[C@H]1CC[C@@H](O)C[C@@H]21 26287160 WKJSEVFCXKUIJJ-NQBHXWOUSA-N 218.320 1.702 0 1 BDAF Cc1nn(C)c2c(=O)nc(-c3ccncc3)[nH]c12 28091260 FCNBMYMKMSQVPD-UHFFFAOYSA-N 241.254 1.027 0 1 BDAF CC(C)Cc1ccc([C@@](C)(O)[C@H](C)O)oc1=O 2356520541 PUHCIPQAMDGUGT-ZANVPECISA-N 240.299 1.427 0 1 BDAF CC[C@@H]1CCC(O)=C2C=C(CO)C(=O)O[C@H]21 2356719894 KPDHBJMYFIFZIJ-HQJQHLMTSA-N 224.256 1.463 0 1 BDAF CC(=O)N[C@H]1c2cc(C)ccc2OC(C)(C)[C@H]1O 26823482 JFMRFLNMJYWJSV-STQMWFEESA-N 249.310 1.704 0 1 BDAF C[C@H]1CC(=O)NN=C1c1ccc(F)c(F)c1 34301937 OVVXDHPMTCWAAJ-LURJTMIESA-N 224.210 1.825 0 1 BDAF COc1cc2c(cc1O)CN(C(=O)C(C)C)CC2 45496528 QXVLCOPKYVJFDJ-UHFFFAOYSA-N 249.310 1.942 0 1 BDAF N[C@@H](c1nc2cc3cn[nH]c3cc2[nH]1)C1CC1 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DUTXCVOALBGTMN-KBPBESRZSA-N 248.326 1.608 0 3 BDAF O=C1c2c([nH]c3ccccc3c2=O)[C@H]2CCCN12 103146355 SQGVQVNTJFVDQL-SNVBAGLBSA-N 240.262 1.819 0 1 BDAF CCCC/N=c1/sc(=O)[nH]c2cc(C)nn12 103211910 UNGVUBZUWZKKSM-PKNBQFBNSA-N 238.316 1.093 0 1 BDAF CC(C)C(NC(=O)[C@H](N)C(C)C)=C(O)O 100388901 XPKJFTFUSQQGGS-SSDOTTSWSA-N 216.281 1.027 0 1 BDAF endogenous,in-vitro CN(C)C[C@@H](O)COc1cccc2[nH]ccc12 26979303 BTFVABIGYWRRHE-SNVBAGLBSA-N 234.299 1.469 0 1 BDAF CC=C[C@H](O)[C@H](O)C[C@H]1OCc2ccccc21 2356636110 VVDFJJZWKCQBJC-BFHYXJOUSA-N 234.295 1.946 0 1 BDAF CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CO)C=C1C 2356845908 OIOOFPYZRFIJFQ-XQQFMLRXSA-N 239.359 1.969 0 1 BDAF Cc1ncncc1-c1ccnc(N(C)C)n1 299850224 QPBOLBPRXPXGRU-UHFFFAOYSA-N 215.260 1.308 0 1 BDAF Nc1ccc(F)c(Cc2nc3cnncc3[nH]2)c1 587142373 XHFXTKNGRCYSNA-UHFFFAOYSA-N 243.245 1.665 0 1 BDAF Cc1ccnc2[nH]c([C@H](O)C(C)(C)CO)nc12 586900589 HEINBHBILCZFSO-VIFPVBQESA-N 235.287 1.318 0 1 BDAF OC[C@@H]1Cc2c1nc1cccc3c1c2CC3 587215835 OCJAQNSBKFUIFH-VIFPVBQESA-N 211.264 1.965 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586917129 MESIRCAHSQJQKL-PWCHPLFNSA-N 243.266 1.907 0 1 BDAF CCCc1cc2c(O)nc(O)nc2nc1C 587560986 JCTAGZLTFOFRFK-UHFFFAOYSA-N 219.244 1.697 0 1 BDAF Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12 1857743853 YDGQZYCXWPQCTM-SNVBAGLBSA-N 246.314 1.475 0 1 BDAF COc1ccc(-c2cn3ccnnc3n2)cc1 1857761044 MVJDPUTZLUTWFO-UHFFFAOYSA-N 226.239 1.800 0 1 BDAF N[n+]1ccc2ccnc3c2c1-c1ccccc1-3 1772655449 AUQFXOUBZLGGRW-UHFFFAOYSA-N 220.255 1.884 0 1 BDAF Cn1cc(O)nc1NC(=O)Nc1ccsc1 169719812 UUTGHEGMQIICOJ-UHFFFAOYSA-N 238.272 1.831 0 1 BDAF CCCOc1ncnc2[nH]cc(/C=C/C(N)=O)c12 208102645 PZPZZBSXXDLNMN-ONEGZZNKSA-N 246.270 1.245 0 1 BDAF CCn1c(=O)c(C)nn2c3ccccc3nc12 493099 MHXYVQNJYBTTJO-UHFFFAOYSA-N 228.255 1.373 0 3 BDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C 2356474843 FSTVJNLNEVDORU-KKOKHZNYSA-N 239.315 1.092 0 1 BDAF CCC[C@H](O)[C@H](O)C=C[C@@H]1C[C@@H](C)C(=O)O1 2356417343 YSBXVJRSDSTXTB-CHWFTXMASA-N 228.288 1.016 0 1 BDAF Clc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100752709 CKXWRJNYEPKBPI-YIZRAAEISA-N 209.680 1.738 0 1 BDAF Nc1ccccc1C(=O)N1O[C@@H]2C=C[C@H]1C2 61943169 CMJWBCZSSGZNNB-DTWKUNHWSA-N 216.240 1.353 0 3 BDAF CC(=O)NC(Cc1ccccc1)=C(O)O 69488614 CCJGEHZZDAKLJV-UHFFFAOYSA-N 207.229 1.650 0 1 BDAF endogenous,in-vitro O[C@@H]1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1 34482894 YXWGYNRARINAQD-NNYUYHANSA-N 228.288 1.152 0 1 BDAF C[C@@H](/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)CO 38293793 WVIOCVKUTMTYBR-CSMBFSRRSA-N 225.332 1.160 0 1 BDAF C/C=C(\Oc1cccc(C(=O)O)c1O)C(=O)O 95920611 MPHSNGOSXHODDD-UQCOIBPSSA-N 238.195 1.458 0 1 BDAF in-vitro Cc1ccc2[nH]cc(-c3nnn[nH]3)c(=O)c2c1 95213489 MXKNYDWNKDXHDU-UHFFFAOYSA-N 227.227 1.017 0 1 BDAF NCCOCc1nc2ccc3ncccc3c2[nH]1 587245737 DUNWZJJJVVCSNU-UHFFFAOYSA-N 242.282 1.586 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587124301 MUXWGLKIUKNGQC-AJAUBTJJSA-N 249.249 1.503 0 1 BDAF CN1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1 150195910 MOHNCACTMNLQPM-UHFFFAOYSA-N 240.266 1.350 0 1 BDAF CCCN1CSC(=S)N(CC(=O)O)C1 136914138 IISOAIXPVCMWNZ-UHFFFAOYSA-N 234.346 1.032 0 1 BDAF COC(=O)N[C@@H]1C[C@@H]2C=C[C@@H]1[C@@H]1C=C[C@H]21 169366584 IUVLTZHVTWTPNI-VPJKUYQRSA-N 205.257 1.719 0 1 BDAF CC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)O 6750274 OGMSUALUJZBOGH-GFCCVEGCSA-N 233.267 1.087 0 1 BDAF CO[C@@]1(C2=N[C@@H](C)CN2)COc2ccccc2O1 26001795 ACVALCBOXDJYIR-ZANVPECISA-N 248.282 1.191 0 1 BDAF Cc1c(Cl)c(Cl)nc2nc(O)c(=O)[nH]c12 26653807 WCMJWYADDAGBOF-UHFFFAOYSA-N 246.053 1.639 0 1 BDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@]2(O)C[N@]12 2356566898 YPZHFMOHJKURNG-SDJAHQOYSA-N 231.295 1.769 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CC[C@H](N3)[C@H]12 49807588 HPVKYWVVQJQEGX-UCROKIRRSA-N 231.093 1.234 0 1 BDAF COc1cc(O)cc2c(CO)c(C)oc12 95591479 IEYANICRPUUNJI-UHFFFAOYSA-N 208.213 1.948 0 1 BDAF N=c1[nH]cc2nc([C@H]3CCCC(=O)CC3)nc-2[nH]1 586887928 VJKCCEMSXYUQHD-ZETCQYMHSA-N 245.286 1.334 0 1 BDAF CC(C)[C@@H](c1nc2ncc[nH]c-2n1)N(C)C 587198792 PMOWGCFYRQMQDU-QMMMGPOBSA-N 219.292 1.563 0 1 BDAF C[C@H](O)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 586891690 OSTTWLLPOKSUMS-UPONEAKYSA-N 234.259 1.210 0 1 BDAF C=C1Nc2ccc(F)cc2C(=O)N1CC(=O)O 957650928 IAEFFYLAUYULKO-UHFFFAOYSA-N 236.202 1.249 0 1 BDAF CCOC(=O)CNC=C1C(=O)Nc2ccccc21 1857622594 BHRNXLURXVOBFV-UHFFFAOYSA-N 246.266 1.132 0 1 BDAF NCC[C@@H]1C[C@H]2O[C@@H](Cc3ccccc32)O1 1772614296 PYLVNPICLNDHKP-RTXFEEFZSA-N 219.284 1.764 0 1 BDAF Cc1cc(C)[n+](-c2cc[nH]n2)c(C)c1C 13472094 URFAORDEYZNQOK-UHFFFAOYSA-N 202.281 1.920 0 1 BDAF O=C1Nc2ccc(-c3ccncc3)cc2C1=O 13733676 LSZXTWLDTWCAOY-UHFFFAOYSA-N 224.219 1.883 0 1 BDAF Cc1cc(F)c(C(=O)N2C[C@@H]3CNC[C@@H]3C2)o1 169711242 ZBKNVHICMHEOLA-DTORHVGOSA-N 238.262 1.019 0 1 BDAF O=CN1CCn2c(nc3ccccc32)C1 205859783 HPGZDIXLOPSQNZ-UHFFFAOYSA-N 201.229 1.008 0 3 BDAF CCc1n[nH]c(=O)c2cc3cc(OC)ccc3n12 6751086 BAFRCOLHBOVZQY-UHFFFAOYSA-N 243.266 1.747 0 3 BDAF CNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101111639 VLAWGFXVZJGSQT-VXNVDRBHSA-N 244.216 1.263 0 1 BDAF O=C1CN2Cc3c(sc4c3CCC4)N=C2N1 27215195 VUVZOZRZRNYFBM-UHFFFAOYSA-N 233.296 1.170 0 1 BDAF CCC(=O)[C@H](C)[C@@H](O)C=C[C@H](C)CC(=O)O 2356811894 BQXZMOWTHZZDNJ-QXEWZRGKSA-N 228.288 1.630 0 1 BDAF CS(=O)(=O)c1cc(O)c2ccccc2c1O 40976386 LDKPKJBNGZYJSR-UHFFFAOYSA-N 238.264 1.655 0 1 BDAF in-vivo O=C(c1occc1Cl)N1C[C@@H]2CNC[C@@H]2C1 95579293 XXKYVKOMLITFKH-OCAPTIKFSA-N 240.690 1.224 0 1 BDAF CC(C)(O)[C@H](O)Cc1ccc2cc[nH]c2c1 238788391 UAKMDQSVMDEEGX-GFCCVEGCSA-N 219.284 1.842 0 1 BDAF O=c1[nH]nc(-c2ccc(F)cc2)cc1O 146799451 SIWCPGRBXFSSCH-UHFFFAOYSA-N 206.176 1.282 0 1 BDAF C[C@@H](Cc1nc2cc(N)c(N)cc2[nH]1)N(C)C 587192193 SADKZKLHCVONPL-ZETCQYMHSA-N 233.319 1.220 0 1 BDAF COc1cc2nc(C3CC4(COC4)C3)[nH]c2cn1 586914966 DDZKCCRHNDAPKS-UHFFFAOYSA-N 245.282 1.861 0 1 BDAF CC(=O)c1c(O)cc2cc(O)cc(O)c2c1O 13306861 FYPSLERIHMOYRN-UHFFFAOYSA-N 234.207 1.865 0 1 BDAF COc1ccc2c(OC)c3c(nc2c1)OCO3 14684894 JOYNNZYGFVXVEZ-UHFFFAOYSA-N 233.223 1.981 0 1 BDAF biogenic,in-vitro O=c1cnc2cncnc2n1Cc1ccccc1 4238759 MTKXIQKKONQTQJ-UHFFFAOYSA-N 238.250 1.235 0 1 BDAF O=C(c1ccc(F)o1)N1C[C@@H]2CNC[C@H](C2)C1 101570875 YTKDGWHLDZNCMB-IUCAKERBSA-N 238.262 1.100 0 1 BDAF CSc1nncc([C@H]2CN3CC[C@H]2C3)n1 29212384 DYQGDKMBNIMDEO-YUMQZZPRSA-N 222.317 1.013 0 1 BDAF COC(=O)[C@H](CN)c1c[nH]c2ccc(O)cc12 27847693 AYESXYZUNUYPKX-SECBINFHSA-N 234.255 1.089 0 1 BDAF NCCCC[C@@H](N)C(=S)N1CCCCC1 27557657 RVUZQMDEYVXHEF-SNVBAGLBSA-N 229.393 1.256 0 1 BDAF CNC(=S)N1C[C@H](C)C(c2ccccc2)=N1 64491900 RGXCROXEFDRUQC-VIFPVBQESA-N 233.340 1.847 0 1 BDAF Cc1cc(-c2cncnc2)ccc1OCC(N)=O 32593097 LQKOINPNFBWJKJ-UHFFFAOYSA-N 243.266 1.316 0 1 BDAF Cc1ncc(-c2nnc3cccc(C)n23)n1C 32577663 JPAFLDAEMPJVMD-UHFFFAOYSA-N 227.271 1.747 0 1 BDAF COC(=O)c1cc2c(ccn3cc(C)nc23)n1C 49068640 APLFAINZUNDPCM-UHFFFAOYSA-N 243.266 1.921 0 1 BDAF C[C@@H](N=O)c1ccc2c(O)nc(O)nc2n1 587370492 XKODHLVFYGCPJW-SCSAIBSYSA-N 220.188 1.263 0 1 BDAF Cc1cc2c(cc1F)[C@]1(C=C[C@@H](O)OC1)NCC2 962142927 HGWAPALTXYCNSI-UONOGXRCSA-N 249.285 1.380 0 1 BDAF CNC(=O)c1cc(-c2ccncc2)c[nH]1 1772576948 CUQAMHMOOUOTLK-UHFFFAOYSA-N 201.229 1.436 0 1 BDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H](C)C2 13480555 VXWBNPSAWLNEKD-LURJTMIESA-N 238.239 1.511 0 1 BDAF CN(C)C1=NCCN1CCc1cccc(F)c1 15924745 MYRZAXJJKWBAQH-UHFFFAOYSA-N 235.306 1.601 0 3 BDAF CCS[C@@H]1CC[C@H]2N[C@@H]1C[C@@H]2C(=O)OC 26162779 AHPPWALLNNTVTD-SGIHWFKDSA-N 229.345 1.422 0 1 BDAF COC1=CC(=O)O[C@H](C=Cc2ccccc2)[C@H]1O 2356498363 UDDKTZFKFIZQAW-BXUZGUMPSA-N 246.262 1.516 0 1 BDAF Nc1scnc1C(=O)Nc1nccs1 28117715 WGSXVTSFSNSLTD-UHFFFAOYSA-N 226.286 1.434 0 1 BDAF C[C@H](CC(=O)O)C[C@@]1(O)C[C@@H]2CC[C@H]1CN2C 139825846 YWVYEZNFPRWGMM-MPPDQPJWSA-N 241.331 1.333 0 1 BDAF O=C1OCC=C1CCc1cccc(O)c1 85645040 SNAMPGKXBVNYLM-UHFFFAOYSA-N 204.225 1.808 0 1 BDAF biogenic,in-vitro S=C1O[C@@H]2[C@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H]([C@H]25)[C@@H](O1)[C@@H]3[C@@H]64 299814510 KYWFAWBRODSSIP-BWAWXLOKSA-N 220.293 1.443 0 1 BDAF CC(C)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587561729 KFHCULPVMSFFPO-LURJTMIESA-N 231.255 1.732 0 1 BDAF COc1nccc2nc(C[C@@H](C)N(C)C)[nH]c12 587192658 YPNQEABCYHAOFV-MRVPVSSYSA-N 234.303 1.459 0 1 BDAF O=c1ccc2ccc(Cn3cncn3)cc2o1 13586721 JILSJHKXBDECKK-UHFFFAOYSA-N 227.223 1.433 0 1 BDAF NC1=N[C@@H](COc2ccc(Cl)cc2)CO1 169698838 XUVSGHHMOHUUKU-QMMMGPOBSA-N 226.663 1.432 0 1 BDAF N#CN1CCC[C@H]1CNC(=O)c1ccccc1 27295 FOGFAEVNSYGOFG-LBPRGKRZSA-N 229.283 1.362 0 1 BDAF C[C@@H](CO)CCOc1ccc(C=O)cc1 59085632 QUQDYOKYXXSYLD-SNVBAGLBSA-N 208.257 1.896 0 1 BDAF C[S@](=O)(Cc1cnc(Cl)s1)=NC#N 103215636 UODDNZRPRJHSKI-ZDUSSCGKSA-N 235.721 1.875 0 1 BDAF COC(=O)CCN(N)c1nc2ccccc2o1 29467119 IUPSMWDPEQSCKC-UHFFFAOYSA-N 235.243 1.071 0 1 BDAF O=C(NN1CC=CCC1)c1cccc(F)c1 27844602 ZSCHMCOVTWHSKP-UHFFFAOYSA-N 220.247 1.732 0 1 BDAF O[C@@H]1C2=C(NCCC2)[C@H]2C[C@H]1[C@@H]1CCCCN1C2 2356549800 GCPHYHITYRZJLY-GZCFXPHUSA-N 248.370 1.489 0 1 BDAF C[C@]1(C(=O)O)OC(=O)C(=Cc2ccccc2)O1 2356816104 CXQNWERAIOVCAY-GFCCVEGCSA-N 234.207 1.402 0 1 BDAF O=C(O)[C@@H]1C=C(c2ccc(Cl)cc2)NO1 77943896 YXUOQPUBRWJAFU-VIFPVBQESA-N 225.631 1.669 0 1 BDAF COC(=O)Cn1c2ccccc2c(=O)n1C(C)C 199204716 QPAVTPHLJNTROA-UHFFFAOYSA-N 248.282 1.557 0 3 BDAF Cc1ccc2c(=O)n3[nH]c(C(=O)O)cc3nc2c1 141746695 AWGQXIFHBUUDDM-UHFFFAOYSA-N 243.222 1.182 0 1 BDAF Nc1ccc(N2CCCCC2)c2c(=O)[nH]cnc12 96937611 NYFRHTZOHASURQ-UHFFFAOYSA-N 244.298 1.496 0 1 BDAF Cc1cc2nc(CC(=O)N(C)C)[nH]c2cc1C 587196942 DEBYEHASGUTPCK-UHFFFAOYSA-N 231.299 1.810 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(=O)O)O2 587402965 BPIIBZNPZGFYDL-GFCCVEGCSA-N 235.239 1.386 0 1 BDAF CN(C)C(=O)Cc1nc2ccc(Cl)cc2[nH]1 587196672 ASHQYOJLZDFKPS-UHFFFAOYSA-N 237.690 1.847 0 1 BDAF Cc1nn(C[C@H](C)[C@H](N)N=O)cc1Cl 957595811 PNRFVZBACWIMPW-YLWLKBPMSA-N 216.672 1.532 0 1 BDAF C=Cn1nnc(-c2nc[nH]c3nccc2-3)c1C 1857548501 ZQGLQRQBTIIEOF-UHFFFAOYSA-N 226.243 1.577 0 1 BDAF COc1ccc2c(c1)C1=C(CO)C(=O)O[C@H]1CC2 169328365 RAMPWBLHNBHKNV-LBPRGKRZSA-N 246.262 1.313 0 1 BDAF O=[S@](Cc1ccccc1)c1cn[nH]n1 26022436 QNAZAMSNHHFNSW-AWEZNQCLSA-N 207.258 1.113 0 1 BDAF C[C@@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1 2356463884 QBZZGMOAQWNCHR-LBPRGKRZSA-N 236.223 1.643 0 1 BDAF C[C@@H]1Cc2ccccc2CN1CC1=NCCN1 27656139 TXVBYXATZBTCBD-LLVKDONJSA-N 229.327 1.435 0 1 BDAF CC[C@H](O)C[C@H]1CC=C[C@H](C[C@H](C)O)N1C 238786157 YDGRDDWFYSHYSZ-LOWDOPEQSA-N 227.348 1.547 0 1 BDAF COc1c(N(C)c2ccccc2)c(=O)c1=O 653850186 RNHSBZPCNPPBHA-UHFFFAOYSA-N 217.224 1.059 0 1 BDAF Cc1ccc2c(ccc3nc(CCO)[nH]c32)n1 586894391 CHXXFCZVZXTYGU-UHFFFAOYSA-N 227.267 1.954 0 1 BDAF NC1CC(Cc2nc3cc(Cl)ncc3[nH]2)C1 587254973 ATLQWGLBWNBLSC-UHFFFAOYSA-N 236.706 1.891 0 1 BDAF C[C@@H]1CC=CC[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587967696 QUEQKXONTNPCMQ-RNFRBKRXSA-N 246.270 1.834 0 1 BDAF CCCOc1ncnc2[nH]cc(/C=C\C(N)=O)c12 1772628213 PZPZZBSXXDLNMN-ARJAWSKDSA-N 246.270 1.245 0 1 BDAF CC[C@@H]1N=C(N)N=C(N)N1c1ccc(C)cc1 13809229 JVSPLIKLKSADIK-SNVBAGLBSA-N 231.303 1.181 0 1 BDAF O=C(O)Cc1c(CO)[nH]c2cc(Cl)ccc12 13821297 LTAAOIOSJQFNSH-UHFFFAOYSA-N 239.658 1.941 0 1 BDAF CC/C(=C\[N+](=O)[O-])N(C)C[C@@H]1CCOC1 103209588 KDOXWAHLCMINAW-HZAKCSEPSA-N 214.265 1.483 0 1 BDAF O=C(N[C@H]1COC1=O)c1ccc2ccccc2c1 58540712 TZJSJMLTEDDSKK-LBPRGKRZSA-N 241.246 1.495 0 1 BDAF C[C@@H](/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)CCO 27548396 UDNHAGUNVMKQFU-RMZJVNDDSA-N 239.359 1.550 0 1 BDAF Cc1nnc([S@](=O)Cc2ccccn2)o1 26653130 XMMCGJKPAKDSNB-HNNXBMFYSA-N 223.257 1.081 0 1 BDAF O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1C1CCCCC1 64539178 KSOAKSPZPHAAFA-USZNOCQGSA-N 249.310 1.482 0 1 BDAF c1ccc(-c2nnnn2Cc2cccnc2)cc1 35822978 XWXCZDHNCFWBBS-UHFFFAOYSA-N 237.266 1.783 0 1 BDAF CC(C)(C)n1nc(C(F)(F)F)cc(O)c1=O 84712736 SDXIUVOFSZWUPJ-UHFFFAOYSA-N 236.193 1.723 0 1 BDAF S=C1O[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@@H]([C@@H]4O1)[C@H]23 195475331 KYWFAWBRODSSIP-XRWQBTIVSA-N 220.293 1.443 0 1 BDAF N[C@@H]1CC[C@H](c2nc3ccc(CCO)cc3[nH]2)C1 587247020 LHTROQFFZVKHCI-WDEREUQCSA-N 245.326 1.693 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCOC1)O2 587411378 IQPSIJRCJOXJIL-ZANVPECISA-N 247.294 1.948 0 1 BDAF CC(C)C[C@H](O)c1nc2cncnc2[nH]1 586900318 FCXSQLTZZJREAX-QMMMGPOBSA-N 206.249 1.432 0 1 BDAF COc1cncc2nc([C@@H](N)[C@H](C)F)[nH]c12 587126332 WVPKYNHOEOBHSU-XNCJUZBTSA-N 224.239 1.324 0 1 BDAF CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21 13740514 DZUXYVDMWRUWQY-DGCLKSJQSA-N 244.338 1.910 0 1 BDAF COc1cc(C)cc2c1CC[C@]1(CN=CN1)C2 13743768 STGXMSIZOVMRGZ-CQSZACIVSA-N 230.311 1.863 0 1 BDAF CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@@H]2C(=O)NNC(=O)[C@@H]12 169297323 AGFYVJCJRQPJIS-RHYQMDGZSA-N 248.326 1.558 0 1 BDAF CC(=O)c1cn2c3c(cccc13)C(=O)NCC2 3832191 GHEPVJKPFAWXBC-UHFFFAOYSA-N 228.251 1.587 0 1 BDAF NC(=O)N[C@@H]1c2ccccc2Oc2ncccc21 28020184 RVZMPGCFAOWKHC-LLVKDONJSA-N 241.250 1.945 0 1 BDAF C[C@H](N)CN1CCc2ccc3c(c21)CCCO3 26765 LCJLJRDYLZEDEL-JTQLQIEISA-N 232.327 1.721 0 1 BDAF O=C1CC=C[C@@H]2[C@@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34 2356330424 JTBUMABPZARRGX-XPCVCDNBSA-N 242.322 1.895 0 1 BDAF CN(CCC[C@@H](O)c1ccncc1)N=O 27863180 XUQVAKSKAQAVQH-SNVBAGLBSA-N 209.249 1.508 0 1 BDAF CCOC(=O)[C@H](C)n1c(C=O)ccc1COC 2356858236 SXPQRNHKSKIQRX-VIFPVBQESA-N 239.271 1.571 0 1 BDAF 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CC(=O)OCC(C)=CC[C@@H]1C[C@H](O)CC[C@H]1O 2356415228 DTHXMJGGCSZXQA-JHJVBQTASA-N 242.315 1.408 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@@H](CO)C[C@@H](O)CC1(C)C 2356395772 WEVMBOVJPQRPQV-IRCOFANPSA-N 228.332 1.329 0 1 BDAF Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1 7042361 HPKCZNYSZPJXHB-UHFFFAOYSA-N 249.335 1.837 0 3 BDAF CC[C@@H](C)C(NC(=O)[C@H](N)[C@H](C)CC)=C(O)O 100387064 OHXHHJOSJWGMNF-IWSPIJDZSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro Cc1cc(O)c2c(c1)N1CCCCN1[C]2C(=O)O 2356861874 TZJRNEAFIJJOED-UHFFFAOYSA-N 247.274 1.496 0 1 BDAF C[C@H](CC(=O)O)Cc1ncccc1C(=O)O 33829863 XXBHNXCTBWSVCQ-ZETCQYMHSA-N 223.228 1.433 0 1 BDAF biogenic,in-vitro C=C/C=C(\C)CC[C@@H](O)C[C@H](O)CC(=O)OC 72112133 LMFWMDRALYGQES-SRXIBPRUSA-N 242.315 1.574 0 1 BDAF O=C1CCC=C[C@@]1(O)C(=O)OCc1ccccc1 85589528 ILTCAPLRBIEGDX-AWEZNQCLSA-N 246.262 1.380 0 1 BDAF in-vitro CN(C)CCN(C)Cc1cccc2nc(N)oc12 299836070 GAJIKXZSXSLNTL-UHFFFAOYSA-N 248.330 1.403 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(=N)[nH]cc2[nH]1 587963262 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BDAF CN1C(=O)N[C@@]2(C[C@@H]2c2ccc(F)cc2)C1=O 64499429 ITUSLGFYLKWIIM-BXKDBHETSA-N 234.230 1.233 0 1 BDAF O=C(O)c1cccc2c1OB(O)[C@@H]1C[C@H]21 1911579931 MEKKDQJERDLPEH-HTQZYQBOSA-N 203.990 1.115 0 1 BDAF CCCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O 96908043 KQELAZSIHMTNEP-CYBMUJFWSA-N 244.338 1.609 0 1 BDAF CC[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587562041 NXOFMIGBQMQOPF-SSDOTTSWSA-N 245.282 1.951 0 1 BDAF Cc1cc2[nH]c(C[C@H](C)O)nc2c(C)n1 586888013 AVMHORKWTAJILB-ZETCQYMHSA-N 205.261 1.498 0 1 BDAF COc1ccc2[nH]c(O)c(CC(=O)O)c2c1 957950240 MERCEDALFXHUMO-UHFFFAOYSA-N 221.212 1.509 0 1 BDAF COC1CC2(C1)NCCc1c(C)ccnc12 963076906 TZUQMRVYMOLZTJ-UHFFFAOYSA-N 218.300 1.540 0 1 BDAF CCCCOC(=O)C(=O)c1ccc(O)cc1O 13341423 OZPJJHQMIOVIKX-UHFFFAOYSA-N 238.239 1.624 0 1 BDAF CC1(C)NS(=O)(=O)Oc2ccccc21 12472428 NMBUYNBGULUVPD-UHFFFAOYSA-N 213.258 1.149 0 3 BDAF CC(C)C[C@@H](CC[C@@H](C)O)OS(=O)(=O)O 14592594 LYBUBCPPDXFXMK-RKDXNWHRSA-N 240.321 1.382 0 1 BDAF CC(C)(C)NC[C@H](O)COC(C1CC1)C1CC1 28757632 VEVOYGOKIZRJNA-LBPRGKRZSA-N 241.375 1.941 0 1 BDAF Cn1cccc1-c1nc2ccc(C(=N)N)cc2[nH]1 28714560 SUTABYFMUWEKHS-UHFFFAOYSA-N 239.282 1.852 0 1 BDAF COc1ccc(C[C@H]2NC(=O)[C@H](N)C2(C)C)cc1 2356824975 HAJBMJIKJOJQTF-NEPJUHHUSA-N 248.326 1.090 0 1 BDAF CN1CCCC(=Cc2ccc(O)cc2)[C@@H]1C(=O)O 2356871501 YBOIZALRJMLJJR-CYBMUJFWSA-N 247.294 1.954 0 1 BDAF Oc1ccc2c(c1)O[C@@H]([C@H]1CCCN1)CO2 73163170 DAEZAXIEKCUESJ-BXKDBHETSA-N 221.256 1.284 0 1 BDAF CCC(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1 40847561 ZLTUXPNMFUPXGK-GFCCVEGCSA-N 244.294 1.436 0 1 BDAF C[C@@]12C[C@@H]1C[C@H](COc1cccnc1)N2 1911578853 SLXGVSHQIUXHQI-HOSYDEDBSA-N 204.273 1.601 0 1 BDAF CN1C(=O)C=C(Cl)[C@@]1(O)c1ccccc1 224821564 RKAUBJSRLOVSNO-NSHDSACASA-N 223.659 1.426 0 1 BDAF CN1C[C@H]2CC[C@@H](O)[C@H]1CN2Cc1ccccc1 253676221 NHNVWOOBLVBHIJ-RBSFLKMASA-N 246.354 1.326 0 1 BDAF COc1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587196928 CWNJATHQMMIDPS-UHFFFAOYSA-N 233.271 1.202 0 1 BDAF CCCCCCn1nnc(C2=CCCN(C)C2)n1 13739817 LOBCZTWDDNPUTO-UHFFFAOYSA-N 249.362 1.972 0 1 BDAF C[C@@H]1C=CCc2nc(O)c3c(c21)OC[C@H](O)C3 2356431249 JEJQLQJGIJMVJI-HTQZYQBOSA-N 233.267 1.299 0 1 BDAF Cc1cc(=O)n2c(n1)N[C@@H]1C=CC=C[C@H]12 102193111 RDGMCDHIBZMGQL-RKDXNWHRSA-N 201.229 1.013 0 1 BDAF CC(C)OCO[C@]12CCCN1C(=O)CC2 2356595174 VOQBEDQJSMOPCQ-NSHDSACASA-N 213.277 1.498 0 1 BDAF CN(c1ccco1)c1ncnc2nc[nH]c12 145174897 FAIXYKHYOGVFKA-UHFFFAOYSA-N 215.216 1.714 0 1 BDAF Cc1nc2cn(Cc3ccccc3)nc2c(=O)[nH]1 653749462 XVYFMRVBLCIOFC-UHFFFAOYSA-N 240.266 1.476 0 1 BDAF CN[C@@H](c1cccnc1)c1nc2cccnc2[nH]1 587226766 RYQZDBPFZABNSA-NSHDSACASA-N 239.282 1.662 0 1 BDAF CC(C)(Cl)c1nc2c(O)nc(S)nc2[nH]1 587007923 ITPGWIWFCMQOBZ-UHFFFAOYSA-N 244.707 1.821 0 1 BDAF Cc1ccc(O[C@@H](C)c2nnn[nH]2)c(C)c1 95332606 BSLBCVBKZYSVNQ-VIFPVBQESA-N 218.260 1.957 0 1 BDAF CC=C1C[C@H]2[C@H](O)c3cccn3C(=O)N2C1 2356427802 NFQZCYXXXYCQCS-WDEREUQCSA-N 218.256 1.524 0 1 BDAF CN1CCN(c2ncncc2-c2ccoc2)CC1 4265206 BEZLZANCGQODDU-UHFFFAOYSA-N 244.298 1.488 0 1 BDAF CCC[C@H](O)[C@@H]1Oc2ccccc2[C@H]1O 2356497321 KNPWCQKBHQBQCL-WCQGTBRESA-N 208.257 1.642 0 1 BDAF COC1=CC2=CC=N[C@H]3C=CNC(=C1OC)[C@H]23 2356398820 DLRZUOXGCSITOV-GXSJLCMTSA-N 230.267 1.501 0 1 BDAF CNC(=S)N1CCC(c2ccc(F)cc2)=N1 64585909 HUDAYQMTGPVLPU-UHFFFAOYSA-N 237.303 1.740 0 1 BDAF O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@H]2CCCCN12 34773541 YQMWQSMYVPLYDI-REWJHTLYSA-N 248.370 1.872 0 1 BDAF Cc1ccc(C(=O)[C@H](CO)n2ccnc2)cc1 84687959 PCWPTDWVWHBVFE-LBPRGKRZSA-N 230.267 1.608 0 1 BDAF O=c1[nH]ccc2c(NCC3CCCC3)ncnc12 96285218 UQLWNPSDHWQMOO-UHFFFAOYSA-N 244.298 1.920 0 1 BDAF CC(C)[C@H]1CC[C@@H](C)[C@H](S(=O)(=O)O)C1=O 238770099 MHYNUUYNYPVOFO-MRTMQBJTSA-N 234.317 1.514 0 1 BDAF N=c1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2c[nH]1 586884749 IQGOESAZPKTATC-QMMMGPOBSA-N 244.298 1.987 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccnc(O)c2[nH]1 587125660 TYOHXAWFEJYLEX-UJURSFKZSA-N 210.212 1.021 0 1 BDAF COC1(OC)C[C@@H]2CN(C)C[C@]21c1ccccc1 40511783 JRMSLSLIBPCNIP-KGLIPLIRSA-N 247.338 1.879 0 1 BDAF N#CNC(=N)N1Cc2cccc3c2[C@H](CCC3)C1 27767298 CCZWYJKKCSWIEB-GFCCVEGCSA-N 240.310 1.928 0 1 BDAF C[C@@H]1CN(c2cccc(Cl)c2)NC(=O)N1 25265 ZFUADRIFTHQWIT-SSDOTTSWSA-N 225.679 1.763 0 1 BDAF Cc1nc2c(N)ncnc2n1-c1ccccc1 26169261 NXFINDLLHDTUDC-UHFFFAOYSA-N 225.255 1.706 0 1 BDAF CC(=O)C[C@@H]1C[C@@H](C[C@H]2CCCN2C)CN1C 2356429674 DOOCCULMIZKOCT-MGPQQGTHSA-N 238.375 1.770 0 1 BDAF COC(=O)CC[C@@H](C(=O)OC)C(C)C 2356506466 KUWCMTGRPBPXDC-MRVPVSSYSA-N 202.250 1.385 0 1 BDAF O=C(O)C=C[C@H](O)CCCCCCCC(=O)O 2356349151 UHLUIRZFRDVZGV-SNVBAGLBSA-N 244.287 1.803 0 1 BDAF Oc1ccc2c(c1)N=C1[C@H](O)CCN1C2 85541569 LUOCZSSCKBGSBD-SNVBAGLBSA-N 204.229 1.002 0 1 BDAF biogenic,in-vitro C[C@@H](O)CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2 238763782 YLXMIDJRRREVMX-OJAKKHQRSA-N 226.316 1.922 0 1 BDAF C[C@H]1COC(=O)[C@]1(CCC(N)=O)c1ccccc1 238738943 NPLJKOBUNFVFNT-HZMBPMFUSA-N 247.294 1.383 0 1 BDAF N[C@@H](c1nc2cncc(Cl)c2[nH]1)C1COC1 587255935 VRGZQTRBAIEVEE-MRVPVSSYSA-N 238.678 1.258 0 1 BDAF O=C(O)C[C@@H](O)Cc1nc2ccc(F)cc2[nH]1 586893220 WUJWPUHSJRVLRA-ZETCQYMHSA-N 238.218 1.080 0 1 BDAF Cc1noc(COc2cccc([C@H](N)N=O)c2)n1 957756766 NVRKWXQNZYLKHJ-LLVKDONJSA-N 248.242 1.681 0 1 BDAF CC(=O)N1C[C@H]2Nc3ccccc3[C@H]2C[C@@H]1CO 5498703 LBSAJVDAJJQVTR-MPKXVKKWSA-N 246.310 1.177 0 1 BDAF CCC(=O)n1nc(-c2ccc(OC)cc2)nc1N 205340 HWMGKKKOPJPABY-UHFFFAOYSA-N 246.270 1.586 0 3 BDAF CCc1c(O)cc([C@H](C)[C@@H](C)O)oc1=O 2356792641 JZKQRLWNCLOAGQ-RNFRBKRXSA-N 212.245 1.392 0 1 BDAF Cc1ccc2c(c1)C[C@@H](CN(C)C)C2=O 299829632 UTROTQTTYKDHRQ-NSHDSACASA-N 203.285 1.912 0 1 BDAF CCOC(=O)Cc1nc2ccc(CO)cc2[nH]1 587777496 NRBCANQGCVLAMS-UHFFFAOYSA-N 234.255 1.161 0 1 BDAF CCOCCOCc1nc2cccc(O)c2[nH]1 587779073 URXDOWVRYBFXKY-UHFFFAOYSA-N 236.271 1.822 0 1 BDAF N=c1[nH]cc2nc(-c3ccc(F)c(N)c3)nc-2[nH]1 587139803 XRNQBPKXBKUEHZ-UHFFFAOYSA-N 244.233 1.105 0 1 BDAF COc1cncc2nc([C@@H](N)[C@@H](C)F)[nH]c12 587126334 WVPKYNHOEOBHSU-XRGYYRRGSA-N 224.239 1.324 0 1 BDAF S=C1NCCN1C(=S)NC1CCCCC1 5840224 FIXPLCVZQAYSFH-UHFFFAOYSA-N 243.401 1.384 0 1 BDAF 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C=C(NC(C)=O)c1nc2cccc(O)c2[nH]1 587202944 IZFAFPHDQZXARL-UHFFFAOYSA-N 217.228 1.375 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cncnc2[nH]1 586906984 GMDORMDHTGSMKW-ZCFIWIBFSA-N 232.243 1.162 0 1 BDAF CCc1cc2c(O)nc(O)nc2nc1C1CC1 587562068 OSEVZXPXWGGNSV-UHFFFAOYSA-N 231.255 1.876 0 1 BDAF COc1cc(O)c(C=O)c2oc(=O)ccc12 13337190 QFBNQPHBEVEYDK-UHFFFAOYSA-N 220.180 1.320 0 1 BDAF biogenic,in-vitro COc1ccc(N2C[C@@H](CN(C)C)CC2=O)cc1 13833928 MDBQSDOKMQFJRX-LLVKDONJSA-N 248.326 1.610 0 1 BDAF C1[C@H]2[C@@H]1[C@@H]1C3C4[C@H]5[C@@H]6C[C@H]6[C@H]4C14CNCC54[C@@H]32 169357790 QOLZMXFTTULWPW-LKRZUNOUSA-N 225.335 1.600 0 1 BDAF Cc1oc2nc(N(C)C)nc(NN)c2c1C 1650417 XECZNAWOADURPB-UHFFFAOYSA-N 221.264 1.191 0 1 BDAF Cc1ccc(CN2CCN/C2=C\[N+](=O)[O-])cc1 103209898 IGFIVHBDCZJCPP-FMIVXFBMSA-N 233.271 1.476 0 1 BDAF CC(=O)[C@@H]1c2cc(C)c(O)cc2C(=O)C[C@]1(C)O 2356596250 IGDCYTPOZJFBOT-KGLIPLIRSA-N 248.278 1.711 0 1 BDAF C1CCC([C@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)C1 34456304 YIPHWVJKBJZSBL-MRVPVSSYSA-N 244.302 1.495 0 1 BDAF CC(C)[C@@H](c1nc2c(N)ccnc2[nH]1)N(C)C 587198541 JHFYXPLSNWQXDA-JTQLQIEISA-N 233.319 1.799 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2ncc[nH]c-2n1 586909085 LHNJSFDSPPOUSV-LURJTMIESA-N 232.243 1.114 0 1 BDAF C[C@H](O)Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 586891177 NIHCGEYTMPZLNN-BYPYZUCNSA-N 246.192 1.247 0 1 BDAF CC[C@H](O)c1nc2cc3c(cc2[nH]1)OCO3 586901679 XCSMZLPMEXBFLA-QMMMGPOBSA-N 220.228 1.735 0 1 BDAF CC[C@@]1(C)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586886365 BOFXHCYLCAKQBG-KGFZYKRKSA-N 217.276 1.621 0 1 BDAF C[C@@H]1SC(c2ccsc2)=N[C@H]1CO 1857756339 BRJSCQKEFXGXKH-XPUUQOCRSA-N 213.327 1.991 0 1 BDAF C[C@H]1CN(c2cccc(Cl)c2)NC(=O)N1O 13759129 VMARBRMWTHNTOV-ZETCQYMHSA-N 241.678 1.864 0 1 BDAF Cc1c(-c2ccncc2)[nH]c2c1C(=O)NCC2 13979510 BLZYBJCDAZKHMX-UHFFFAOYSA-N 227.267 1.671 0 1 BDAF CN1C(=O)NC(=Cc2ccccc2)C1=O 2356316364 BEGSBPSAQBFPMO-UHFFFAOYSA-N 202.213 1.209 0 1 BDAF CC(=O)O[C@H]1[C@@H](O)[C@@H]2CC[C@]1(C)C2(C)C 104366174 QRRSWTCVSAQEPQ-GMOBBJLQSA-N 212.289 1.735 0 1 BDAF in-man C[C@H]1[C@@H]2OC(=O)C3=CC[C@@H]4[C@@H]([C@@H]32)[C@H]1CC[C@]4(C)O 2356505455 FPWZOYNGIYQUAS-ROJUGTPPSA-N 248.322 1.901 0 1 BDAF CC1=C[C@@H](O)CC(C)(C)[C@H]1C=CC(C)(O)O 2356628354 PKTPPUCVSIVUJC-MNOVXSKESA-N 226.316 1.597 0 1 BDAF C[C@@H](O)CCCC=CC=C[C@H](O)CC(=O)O 2356755716 LWHVEMXRYKVHKX-MNOVXSKESA-N 228.288 1.486 0 1 BDAF CC1=C[C@@H]2O[C@H](C[C@H](C)O)C[C@H](C)[C@@H]2C[C@@H]1O 2356836978 LFSDIJOJOMGZFF-JNOVGYBNSA-N 240.343 1.878 0 1 BDAF CCCC[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 36373548 UVZITGSILYMIFF-SSDOTTSWSA-N 232.291 1.495 0 1 BDAF COc1cc(OC)c(C(=O)O)c(O)c1Cl 32250264 CWLIPLRMGNTRBU-UHFFFAOYSA-N 232.619 1.761 0 1 BDAF C[n+]1ccn(Cc2nc3ccccc3[nH]2)c1 34181118 RHADBQPTQPSQKU-UHFFFAOYSA-N 213.264 1.237 0 1 BDAF CN1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1 73196791 OHYANMWFAIMESB-MFKMUULPSA-N 235.283 1.626 0 1 BDAF CCOc1c(C)cc(C)cc1CNc1nnn[nH]1 95921257 WHEQZFWVEMEFGH-UHFFFAOYSA-N 247.302 1.827 0 1 BDAF in-vitro NC(=O)NCc1ccc(Cc2c[nH]cn2)cc1 13439958 BHASBYUOUKIUOB-UHFFFAOYSA-N 230.271 1.169 0 1 BDAF CCCC[C@@H]1OC(=O)C2=C1C[C@H](O)C=C2 2356347629 KJURTCMSBATNFW-KCJUWKMLSA-N 208.257 1.719 0 1 BDAF COC(=O)CC1=CO[C@@H]2OCC3=CC[C@@H]1[C@@H]32 7992252 ZUHXEGMWUBZESH-WCQGTBRESA-N 222.240 1.382 0 1 BDAF CCOC(=O)c1cc(C2=C[C@H]3CC[C@H]2N3)on1 102896532 GRJVDTFANVTLDV-VXNVDRBHSA-N 234.255 1.369 0 1 BDAF C[C@H](O)C1=CCCN(NC(=O)c2ccccc2)C1 26014892 BTUQXEDQNHYJIJ-NSHDSACASA-N 246.310 1.344 0 1 BDAF CCC=C[C@H](O)[C@@H]1C(=O)CC[C@H]1CC(=O)O 2356567135 IQGLAWZCMQYBPA-HOTUBEGUSA-N 226.272 1.384 0 1 BDAF CC1=C[C@]2(C(=O)O1)C(C)(C)C[C@@H](O)C[C@@]2(C)O 2356808554 YXYSNULTORGYOC-WQAKAFBOSA-N 240.299 1.365 0 1 BDAF Cn1c(/C=C(\O)C(=O)O)nc2ccccc21 33815201 MDQHSMPLNMTDCW-TWGQIWQCSA-N 218.212 1.557 0 1 BDAF CCc1[nH]cc(CN2CCCCC2)c(=O)c1O 40412796 LRCKGWZFAZILTQ-UHFFFAOYSA-N 236.315 1.629 0 1 BDAF CC(C)C[C@H](C)[C@H]1C[C@H](C(=O)O)C(=O)O1 95618083 FEFSWWMYJINUMK-DJLDLDEBSA-N 214.261 1.685 0 1 BDAF endogenous,in-man OCc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1 653701102 XNXRWSAXXLYNOY-YNEHKIRRSA-N 203.285 1.787 0 1 BDAF N[C@]1(c2nc3cc(Cl)cnc3[nH]2)CCOC1 587247050 MGKCESMCMGDPKN-SNVBAGLBSA-N 238.678 1.186 0 1 BDAF CC(C)[C@](C)(O)c1nc2ccc(CO)cc2[nH]1 586886219 FKUCZQJTRNJJKY-ZDUSSCGKSA-N 234.299 1.919 0 1 BDAF COc1ccc(C[N@]2C[C@@H]2Cn2cncn2)cc1 1857622696 OQGGQMGPBJBQMK-MLGOLLRUSA-N 244.298 1.171 0 1 BDAF COc1ccc2cc(CCNC(C)=O)[nH]c2c1 13781138 GAJKSLSASXZQFI-UHFFFAOYSA-N 232.283 1.855 0 1 BDAF CCO[C@H](C)O[C@@]12CCCN1C(=O)CC2 15274308 WOPZDEKOVJWRRT-GXSJLCMTSA-N 213.277 1.498 0 1 BDAF Cn1c(=O)[nH]n(-c2ccc3ccccc3c2)c1=O 1652831 OKTQLFFYAYVYNP-UHFFFAOYSA-N 241.250 1.018 0 1 BDAF CCN[C@@H]1CCc2c(O)cc(O)cc2C1 29326382 BXIDDUMAENPIND-SECBINFHSA-N 207.273 1.565 0 1 BDAF CC(=CCOC(=O)c1ccccc1O)CO 2356383080 ZHBNZYWJCHZKLZ-UHFFFAOYSA-N 222.240 1.488 0 1 BDAF COCc1c(O)cccc1C=C[C@H](O)[C@@H](C)O 2356721773 OACLBOXVALMZFJ-SKDRFNHKSA-N 238.283 1.294 0 1 BDAF COC(=Cc1ccc(O)c(C(=O)O)c1)C(=O)O 2356752444 QIIWCLUZQJDDON-UHFFFAOYSA-N 238.195 1.162 0 1 BDAF CCCC[C@H](C[PH](O)(O)C(C)=N)C(=O)O 78448349 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1 BDAF C/C=C/CNC(=O)OCCCc1c[nH]cn1 71295014 XGTMAMLGAGPZOD-NSCUHMNNSA-N 223.276 1.645 0 1 BDAF CCC[C@H](C)C(=O)N[C@H]1CCCCN(C)C1=O 199262602 LWCLMRGRXWWADV-QWRGUYRKSA-N 240.347 1.550 0 3 BDAF N[C@H]1CCCN(c2ccnc3[nH]ccc23)C1 145257604 VGPQBNMYDOGGIH-VIFPVBQESA-N 216.288 1.490 0 1 BDAF Oc1nc(O)c2nc(C3=CCCC3)[nH]c2n1 586886067 ZIUQYLGAZHWHSY-UHFFFAOYSA-N 218.216 1.331 0 1 BDAF C[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](CO[N+](=O)[O-])(C3)C2 1857764074 NOJAUKMHWIYJOH-WRWGMCAJSA-N 240.303 1.883 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@H](CC(=O)O)C(=O)N2 1772652458 QTPWUYQQXFCEQI-VIFPVBQESA-N 248.238 1.155 0 1 BDAF O=P(O)(O)ON1C=CCc2cccc(O)c21 169717356 ZMIBLCXFUSTSEH-UHFFFAOYSA-N 243.155 1.293 0 1 BDAF O=c1cc(C2(c3ccc(F)cc3)CC2)[nH][nH]c1=O 205739384 MPLXLPDKXNWBGA-UHFFFAOYSA-N 246.241 1.282 0 1 BDAF O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21 95587208 DVZXEHLFWHKLRI-APPZFPTMSA-N 222.675 1.139 0 1 BDAF Oc1nncc2nc(-c3occ4c3CCC4)[nH]c12 586904728 ACXDSQCFAGFMLV-UHFFFAOYSA-N 242.238 1.807 0 1 BDAF COc1cc2nc(C[C@H](C)N(C)C)[nH]c2cn1 587191324 LHBJLZKFXWYRGH-QMMMGPOBSA-N 234.303 1.459 0 1 BDAF NC1CC(Cc2nc3cc(F)cnc3[nH]2)C1 587255408 NIAZBHWJTKLDTF-UHFFFAOYSA-N 220.251 1.377 0 1 BDAF COc1ccc2c(c1)C1=C(C)C(=O)O[C@H]1C[C@H]2O 169328345 YQLKYWCWEDQUOM-NEPJUHHUSA-N 246.262 1.831 0 1 BDAF COCc1cc([C@@H](O)CNC(C)C)ccc1O 169331895 FUQQNGXBTNJNIH-ZDUSSCGKSA-N 239.315 1.570 0 1 BDAF C[C@H](NOC[C@@H](O)CNC(C)(C)C)C1CC1 28755458 NAAIIHPWCFXCRZ-ONGXEEELSA-N 230.352 1.055 0 1 BDAF Cn1cnc2cc3c(cc21)[C@@H]1CNC[C@H]3C1 28528545 MUAAOAJMVIAASD-BDAKNGLRSA-N 213.284 1.747 0 1 BDAF CO[C@@H]1c2cccc(O)c2C(=O)O[C@H]1C 2356721028 QPZRBNZLAHWNFI-WKEGUHRASA-N 208.213 1.639 0 1 BDAF CN1C[C@H]2ON=C(c3ccccc3)[C@H]2C1 73166716 OGASDKWFEWGEDH-WDEREUQCSA-N 202.257 1.351 0 1 BDAF CC1=C[C@H]2CC[C@@H]1CCC1=CC(=O)O[C@]12O 238766499 OKFZZNFCJHOAOL-BREBYQMCSA-N 220.268 1.925 0 1 BDAF C[C@H]1C[C@]2(CCCCN3C(=O)CC[C@@H]32)OC1=O 238764279 BNTLJWHMOCJBCZ-CWSCBRNRSA-N 237.299 1.483 0 1 BDAF Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C[C@H](N)[C@@H]1O)O2 254079352 SYHZFEIFEYPYGB-XYJRDEOASA-N 235.283 1.037 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2ccnc(O)c2[nH]1 587125650 TYOHXAWFEJYLEX-INEUFUBQSA-N 210.212 1.021 0 1 BDAF CCOC(=O)Cc1nc2cc3c(cc2[nH]1)OCO3 587777406 KYZXAUFHKQWGGQ-UHFFFAOYSA-N 248.238 1.397 0 1 BDAF N[C@@H](c1nc2cnc(Cl)[nH]c-2n1)C1CC1 587255464 GZZBORLUPSSYJM-ZCFIWIBFSA-N 223.667 1.368 0 1 BDAF CC1(C)OC(=O)[C@@]2(O1)C(=O)[C@H]1CCCC[C@@H]12 5741772 RBCMPIKMYFAJCK-UBJUHAIHSA-N 224.256 1.424 0 1 BDAF C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1 13456099 GVDRXEKBHSNMNM-JMCQJSRRSA-N 240.230 1.659 0 1 BDAF COc1ccc2nc3c(cc2c1)[nH]c(=O)n3C 13824611 JXCWPWJSHHAIHA-UHFFFAOYSA-N 229.239 1.423 0 1 BDAF CC=C1C[C@H]2[C@H](O)Nc3ccccc3C(=O)N2C1 2356676570 ULQQQQMOGBDJEB-STQMWFEESA-N 244.294 1.591 0 1 BDAF COc1ccc(CCN(C)N)c(OC)c1OC 64454474 LCBLAOMZANIXOA-UHFFFAOYSA-N 240.303 1.060 0 1 BDAF c1[nH]nc2c1CC[C@@H]1c3n[nH]cc3CC[C@H]21 34181215 RTMZVYUACSCNRL-UWVGGRQHSA-N 214.272 1.893 0 1 BDAF COP(=O)(OC)[C@H](N)CCSC 73369747 AKEKOMMOARQZEG-LURJTMIESA-N 213.239 1.510 0 1 BDAF O=C(O)CNC(=S)CCc1ccccc1 40860075 XAVGQUQVSIOLOU-UHFFFAOYSA-N 223.297 1.621 0 1 BDAF CCOC(=O)Cc1nc2cncc(OC)c2[nH]1 587777546 PZTGYCHVKHSAFS-UHFFFAOYSA-N 235.243 1.072 0 1 BDAF COc1cc2c3c(c1)OC1(COC1)[C@@H](C2)C3=O 587455627 OLWXYFKBXPAJOJ-VIFPVBQESA-N 232.235 1.212 0 1 BDAF N=C(N)c1ccc2nc([C@H](N)C3CC3)[nH]c2c1 587255285 BUZWKKSKNYSUME-SNVBAGLBSA-N 229.287 1.257 0 1 BDAF CCC(CC)n1c(=O)[nH]c2ncc(C)nc21 114956125 UQASQCGBIPPBLD-UHFFFAOYSA-N 220.276 1.789 0 1 BDAF CCSC(=S)NCC/C=C/[S@](C)=O 1857654386 RXRGOAOSACWLPT-IYNGYCSASA-N 237.415 1.896 0 1 BDAF O=C1NC2=Nc3ccc(Cl)cc3C[C@H]2N1 13824625 DRMRMYMZBBDMSU-MRVPVSSYSA-N 221.647 1.608 0 1 BDAF O=C1N[C@@H](c2ccc(O)cc2)[C@@H]2CC[C@H]1C2 1624792 FCNHGISFSWEVED-SCVCMEIPSA-N 217.268 1.979 0 1 BDAF COc1cc2c(cc1C1=NC(C)(C)CO1)OCO2 1629140 WWFOQUDTWGZDKO-UHFFFAOYSA-N 249.266 1.979 0 1 BDAF CCCC1=C[C@@H](CCOC(C)=O)OC1=O 2356396943 AXHUBCOBRUMJAI-SNVBAGLBSA-N 212.245 1.592 0 1 BDAF C[C@@H](O)[C@H](O)C=CC=Cc1cccc(O)c1C=O 2356376548 UPAHLPUINKDRNK-ZWNOBZJWSA-N 248.278 1.516 0 1 BDAF CC(C)C[C@@H](C)[C@H]1C[C@@H](C(=O)O)C(=O)O1 100774488 FEFSWWMYJINUMK-HRDYMLBCSA-N 214.261 1.685 0 1 BDAF endogenous,in-man CN1C[C@H]2ON=C(Cc3ccccc3)[C@@H]2C1 73162906 ZECZRVNWNGEBDL-WCQYABFASA-N 216.284 1.546 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2c(N)ccnc2[nH]1 586911377 RTGRGZXSDKCGTM-LURJTMIESA-N 246.270 1.349 0 1 BDAF CC[C@]1(C)C[C@@H]1c1nc2c(O)ncnc2[nH]1 586886057 BFUOHICRSQTOPN-KSBSHMNSSA-N 218.260 1.962 0 1 BDAF Cc1nc2nc(O)nc(O)c2cc1CC1CC1 587561694 VGCKTHQNKIGUPH-UHFFFAOYSA-N 231.255 1.697 0 1 BDAF CCOC(=O)C[C@@H]1Oc2cccc(C)c2NC1=O 1857556776 VVGJZOMKDMQVPW-JTQLQIEISA-N 249.266 1.648 0 1 BDAF Cn1ccnc1-c1cn(C)c(=O)c2ccccc12 1857642800 ZPWMDBQBODQPTF-UHFFFAOYSA-N 239.278 1.939 0 1 BDAF COC[C@H](C)Oc1cccc2nc(N)nc(N)c12 1772652430 PGPIOXDJGNVPMB-ZETCQYMHSA-N 248.286 1.208 0 1 BDAF CC(C)[C@@H]1CNCc2cccc3[nH]c(=O)n1c23 5963201 HNFAUAOCKVOEJQ-NSHDSACASA-N 231.299 1.630 0 1 BDAF CC[C@]1(c2ccncc2)C[C@H](C)C(=O)NC1=O 13727730 LDMYEZUUFHMJSY-TVQRCGJNSA-N 232.283 1.412 0 1 BDAF CCN1CCN(c2cccc3c2OCCO3)CC1 13738315 GEHNITYCZUHDRH-UHFFFAOYSA-N 248.326 1.600 0 1 BDAF COC1=C[C@@H](O)C=C(CC=C(C)C)[C@@H]1O 2356379067 HHHLWLJTDGMYHW-JQWIXIFHSA-N 210.273 1.535 0 1 BDAF Cc1nn2c(=O)c3c(C)c(C)sc3nc2[nH]1 103092318 UIUZLIBHFSNMKB-UHFFFAOYSA-N 234.284 1.558 0 1 BDAF Cc1cc(C(N)=O)n2nc(C(C)(C)C)cc2n1 63539531 BMKHCMLGQGVJTF-UHFFFAOYSA-N 232.287 1.434 0 1 BDAF COC(=O)C(=N)/C=C(\O)c1ccc(F)cc1 28255349 QCXFRXWLZLJOHD-VMGPJTKCSA-N 223.203 1.917 0 1 BDAF C[C@H]1[C@@H]2OC(=O)C3=CC[C@@H]4[C@@H]([C@H]32)[C@H]1CC[C@]4(C)O 2356505454 FPWZOYNGIYQUAS-POYOWALASA-N 248.322 1.901 0 1 BDAF CC1(C)O[C@]2(C)CC[C@H]1[C@](N)(CCCO)C2 2356718340 RQOWFNGHVCULAP-RTXFEEFZSA-N 227.348 1.824 0 1 BDAF C[C@]1(O)CCC[C@@H]2OC(=O)c3c(O)cccc3[C@H]21 2356790101 FDFWOUUDKZLVLS-SUHUHFCYSA-N 248.278 1.950 0 1 BDAF CO[C@H](C)CC(=O)Cc1cc(O)cc(O)c1 2356819797 FFGLOWSEJABRJD-MRVPVSSYSA-N 224.256 1.634 0 1 BDAF CCOc1cnn(-c2ccccc2)c(=O)c1S 45348315 CZXNVPXOQGDNNF-UHFFFAOYSA-N 248.307 1.920 0 1 BDAF O=C1C=C2CC[C@H]3C[C@]2(O1)[C@@H]1CCCCN31 85855736 NROOUNRRNXKDBP-GMXVVIOVSA-N 219.284 1.629 0 1 BDAF biogenic,in-vitro N=C(N)N1C[C@H]2[C@H]3CC[C@@H]([C@H]4C[C@@H]34)[C@H]2C1 261072648 AJDZTUGYPRLAMM-XSOQRLTHSA-N 205.305 1.104 0 1 BDAF CSCCc1ccc2c(O)nc(O)nc2n1 587563672 VKTBSJFDBIBCSH-UHFFFAOYSA-N 237.284 1.342 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(O)ncnc2[nH]1 587961402 FSMITJDUZLVDKR-RNFRBKRXSA-N 246.270 1.216 0 1 BDAF Nc1cc(-c2nc3c(N)ccnc3[nH]2)ccc1F 587139276 FYDRPMXRGDPOJP-UHFFFAOYSA-N 243.245 1.928 0 1 BDAF O=C(O)CC/C=C1\NC(=O)c2ccccc2N1 957725159 KITZKWJIBOSBNJ-POHAHGRESA-N 232.239 1.548 0 1 BDAF CCC(=O)NCc1ccc(F)c(OC)c1 146241600 YZGYCHRLCJEIEV-UHFFFAOYSA-N 211.236 1.861 0 1 BDAF CCCCS[C@H]1C[C@@H](O)[C@@H]2OC[C@H]1O2 1857612330 PSRZDTZJKUTDNE-DOLQZWNJSA-N 218.318 1.394 0 1 BDAF O=C(O)c1cc(-c2ccc(CO)o2)ccc1O 1857768151 AXYBERUEQCATSF-UHFFFAOYSA-N 234.207 1.843 0 1 BDAF Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1 12503945 NAYNUXXSJZLKPW-UHFFFAOYSA-N 244.139 1.092 0 1 BDAF in-vivo CCc1cccc2cc(-c3nn[nH]n3)cnc12 169332890 YFZPLHPBMQXYHW-UHFFFAOYSA-N 225.255 1.977 0 1 BDAF C[n+]1ccc(C(=O)O)c(O)c1Cc1ccccc1 1857764103 RDURCKWZECIMKI-UHFFFAOYSA-O 244.270 1.506 0 1 BDAF COc1cnc2c(c1)c(CCNC(C)=O)cn2C 21664 IQJLGBNWVABMSW-UHFFFAOYSA-N 247.298 1.261 0 1 BDAF O=C1C2CCN(CC2)[C@@H]1Cc1ccco1 213468 OWZARUDERRFQPK-LLVKDONJSA-N 205.257 1.485 0 1 BDAF Cc1ccc(C(=O)Cn2ncsc2=N)cc1 6566111 QUTAZARUFNIFCK-UHFFFAOYSA-N 233.296 1.615 0 3 BDAF CCC[C@H](O)[C@H](O)C=C[C@H]1C[C@H](C)C(=O)O1 2356417345 YSBXVJRSDSTXTB-XWLWVQCSSA-N 228.288 1.016 0 1 BDAF CNC(=S)N1CCC(c2cccc(C)c2)=N1 64491765 ZCZFBZIGSRTQPL-UHFFFAOYSA-N 233.340 1.909 0 1 BDAF O=C1C[C@H]2CN(C(=O)c3ccccc3)CC[C@@H]2N1 71318025 AHASWSHYSJCVFY-RYUDHWBXSA-N 244.294 1.037 0 1 BDAF COc1c(OC)c2cccc(O)c2[nH]c1=O 43170562 GGHDZCVRYSXWSM-UHFFFAOYSA-N 221.212 1.251 0 1 BDAF biogenic,in-vitro CC(=O)OCCSC(=S)n1ccnc1 147333199 LWJOMVFPNNPTON-UHFFFAOYSA-N 230.314 1.312 0 1 BDAF CCN1C(=O)C[C@H](c2noc3ccccc23)C1=O 299828502 NJBOUGCSXMPIMM-SECBINFHSA-N 244.250 1.690 0 1 BDAF COc1cc(Cl)c2[nH]c(=O)oc2c1OC 15119268 VTZLLYJSIAQXFJ-UHFFFAOYSA-N 229.619 1.792 0 1 BDAF endogenous,in-man c1cc2c(c3c1C[C@H]1CNC[C@H]3C1)OCO2 101040323 JCOOLTXCASTQDG-PSASIEDQSA-N 217.268 1.665 0 1 BDAF CCc1ccccc1N1C(N)=NC(N)=NC1(C)C 28247990 MCUJWFHYDZMPKS-UHFFFAOYSA-N 245.330 1.435 0 1 BDAF COc1cccc2c1N(C)[C@H](C1=NCCN1)C2 28015426 YCZOLGJMZWVPSO-JTQLQIEISA-N 231.299 1.058 0 1 BDAF COCC[C@@H]1C(=O)NN(c2ccccc2)[C@@H]1C 29340231 UUUUAPAAJAPXRS-PWSUYJOCSA-N 234.299 1.579 0 1 BDAF O[C@H]1C[C@H]2C[C@H](c3ccc(Cl)nc3)[C@@H](C1)N2 261100017 GDXUHGVVRIPSQZ-UKKRHICBSA-N 238.718 1.704 0 1 BDAF CC(C)(O)[C@@H]1CCC(=O)[C@@H]2CC[C@@](C)(O)[C@H]2C1 13335717 CBAIWCFSNJGPTD-NJBDSQKTSA-N 240.343 1.904 0 1 BDAF CC1=C(C=C[C@H](C)O)C(C)(C)C[C@H](O)[C@H]1O 2356392600 HODWUFMHAGVDJY-UWJYBYFXSA-N 226.316 1.392 0 1 BDAF CN1CCOC[C@@H]1c1ncc(-c2ccncc2)[nH]1 2356287089 YTJSFYFXNKRVHO-GFCCVEGCSA-N 244.298 1.475 0 1 BDAF CCCCC[C@@H]1CCC(=O)N1[C@H](CC)C(N)=O 27633910 MEDHVHAEXIVHTF-GHMZBOCLSA-N 240.347 1.822 0 1 BDAF O=C(O)/C=C/C=C\c1nc2c(O)nccc2[nH]1 587967824 JQGIDMPWKPEJLV-HSFFGMMNSA-N 231.211 1.318 0 1 BDAF C[C@]1(C2(N)CC2)NCCc2nc3ccccn3c21 962988446 OCEUWPNTJSTZFT-ZDUSSCGKSA-N 242.326 1.187 0 1 BDAF Cc1cccc(NC(=O)C(=O)C(C)(C)O)c1 1857761612 HUTSEYHUQISWDG-UHFFFAOYSA-N 221.256 1.274 0 1 BDAF C[C@H]1OC2(CCN(C)CC2)C[C@H]1N(C)C 13741205 XOSAAJZSXBXLJH-GHMZBOCLSA-N 212.337 1.190 0 1 BDAF Cc1ccc(C2=NCCNC2=O)c(C)c1 259619 SVIHSYOOHHETDO-UHFFFAOYSA-N 202.257 1.222 0 3 BDAF OCCCCC(CCO)CCCCO 53683860 VICIXNZSEUYGFV-UHFFFAOYSA-N 204.310 1.310 0 1 BDAF in-vivo CCCNc1ccc2c(c1)C[C@@](N)(C(=O)O)CC2 25990187 VDHGZUGUAHWGGZ-CQSZACIVSA-N 248.326 1.779 0 1 BDAF C[C@@H](O)CCCCCC[C@@H](O)C=CC(=O)O 2356561041 NNXXCBGYPOEXLL-GHMZBOCLSA-N 230.304 1.710 0 1 BDAF CC(C)[C@H]1C(=O)N[C@@H](CO)c2ccccc2N1C 95614270 TWLUZCTXGCXNJP-AAEUAGOBSA-N 248.326 1.311 0 1 BDAF COC(=O)c1ccc2nc([C@H](N)C3CC3)[nH]c2n1 587255878 RZVQBNUQGJGSOG-SECBINFHSA-N 246.270 1.154 0 1 BDAF NC(=O)c1c(O)c2n(c1N)[C@@H]1CCCC[C@@H]1C2 957999532 HTDULVBOIQHYSA-RNFRBKRXSA-N 235.287 1.162 0 1 BDAF CN1CC[C@@]2(C1)c1c(N)ccc3c1CCN2C3 962958690 PAUVUPHDMVNRBW-CQSZACIVSA-N 229.327 1.171 0 1 BDAF Cc1cc(C[C@@H]2CNC(=N)NC2=N)cc(C)c1O 13757803 CUEOPJOAMXKQSU-SNVBAGLBSA-N 246.314 1.273 0 1 BDAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O 14439123 WJMRPSHNKKDPJZ-KXUCPTDWSA-N 200.278 1.879 0 1 BDAF C[C@@H]1Cc2nc(N)[nH]c(=O)c2-c2ccccc21 13832429 HJJJDQRODGIFQB-SSDOTTSWSA-N 227.267 1.679 0 1 BDAF Cc1nn(C)c2c1N=C(C(C)C)N1C[C@H](C)N=C21 101336570 KTKPPWMAKGGVHD-QMMMGPOBSA-N 245.330 1.879 0 1 BDAF O=C(O)c1cc(C(=O)O)c2cc(O)ccc2n1 26384239 JQAWFKWYNSFGBQ-UHFFFAOYSA-N 233.179 1.337 0 1 BDAF CC[C@@H](O)C[C@@H]1OC(=O)c2c(O)cccc21 2356719316 UPTYIXWDMPCKFE-XCBNKYQSSA-N 222.240 1.765 0 1 BDAF COc1ccc([C@H](O)[C]2NC=CN2C)cc1OC 2356830653 WPCOCEVNUSCOGF-LBPRGKRZSA-N 249.290 1.233 0 1 BDAF CC1(C)O[C@H]2C[C@@H]3C(=O)OC[C@H]3C[C@H]2O1 254080508 VVNCWBKXDNMJJQ-XAVMHZPKSA-N 212.245 1.090 0 1 BDAF N=C(N)N1C[C@H]2[C@H]3CC[C@H]([C@H]2C1)[C@@H]1CC[C@@H]31 261130131 KZRQYRWHUJFGOO-IXJGYNTHSA-N 219.332 1.494 0 1 BDAF Oc1nc(O)c2ccc(-c3ccc[nH]3)nc2n1 587554202 GCJDRACVTHCGMY-UHFFFAOYSA-N 228.211 1.431 0 1 BDAF Nc1ccnc2[nH]c(-c3cccc(CO)c3)nc12 586895133 QHBDQLFQNYYTLG-UHFFFAOYSA-N 240.266 1.699 0 1 BDAF COc1ccc2c(c1)CCC[C@@H]2N(O)C(N)=O 13760607 XFGMKVYBHUHNEI-NSHDSACASA-N 236.271 1.843 0 1 BDAF CN1C[C@H]2C(Cc3ccccc3)=NO[C@H]2C1 169356878 ZECZRVNWNGEBDL-AAEUAGOBSA-N 216.284 1.546 0 1 BDAF COc1ccc2c(c1)C[C@@H](CN(C)C)C2=O 168720498 AIGPTOVAWSXKTH-JTQLQIEISA-N 219.284 1.612 0 1 BDAF CC(=O)n1nc2nc(C)cc(C)c2c1N 3959325 QUCBBNOPVFRPAV-UHFFFAOYSA-N 204.233 1.290 0 3 BDAF NC(=O)c1cc2c3ccccc3nc-2c[nH]1 100708290 WQDAYCBMVUMDJO-UHFFFAOYSA-N 211.224 1.767 0 1 BDAF Nc1nccc2cnc(-c3ccccc3)n12 63539422 NUJBDRXQVQPKQC-UHFFFAOYSA-N 210.240 1.979 0 1 BDAF CC=CC=C1C=C[C@@H]2NC[C@H](CC)[C@@H](O)[C@]12O 2356672389 HZSZGECQJDGGRQ-DEQVHRJGSA-N 235.327 1.149 0 1 BDAF CC1=C[C@]2(C(=O)O1)C(C)(C)C[C@H](O)C[C@]2(C)O 2356808555 YXYSNULTORGYOC-XDTLVQLUSA-N 240.299 1.365 0 1 BDAF c1ccc(CN2C[C@H]2Cn2cncn2)cc1 66074060 HOOBTYYUKGEGNT-SFVWDYPZSA-N 214.272 1.163 0 1 BDAF O=C(O)/C=C/C(=O)OCc1cccc(F)c1 71341253 IYAINZYKLHYICJ-SNAWJCMRSA-N 224.187 1.510 0 1 BDAF NN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1 40698679 JGXFTXLXHJSSFK-JTQLQIEISA-N 242.326 1.084 0 1 BDAF C[C@H](CCOC(=O)N1CCCC1)N(C)C 45495271 SZRTUTRKBGEAFX-SNVBAGLBSA-N 214.309 1.559 0 1 BDAF in-vitro COc1cc(/C=C/CS(=O)(=O)O)ccc1O 238738599 NQRPJPYXVGVMRV-NSCUHMNNSA-N 244.268 1.302 0 1 BDAF COC(=O)Nc1cc2ccccc2oc1=O 96906397 UUFBZXVBSPEUBB-UHFFFAOYSA-N 219.196 1.971 0 1 BDAF Oc1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586912864 HCOHNZCOYJFBTO-LBPRGKRZSA-N 248.282 1.729 0 1 BDAF Clc1ccnc2[nH]c(CC3OCCO3)nc12 586906855 ARPBSLDOALQSQJ-UHFFFAOYSA-N 239.662 1.527 0 1 BDAF FC(F)(c1ccccn1)c1nc2ncc[nH]c-2n1 587090365 PIJHOZSJRMDSRQ-UHFFFAOYSA-N 247.208 1.840 0 1 BDAF Cc1cc(=O)oc2cc(N3CCOCC3)ccc12 179364 QJOKCQUEJISLDN-UHFFFAOYSA-N 245.278 1.938 0 1 BDAF Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O 38213382 ADPWZPGYQIBHOO-SCZZXKLOSA-N 236.702 1.447 0 1 BDAF CN1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1 73166713 OGASDKWFEWGEDH-GHMZBOCLSA-N 202.257 1.351 0 1 BDAF CC(=O)Nc1ccc2[nH]c(C3=NCCO3)cc2c1 73220310 BPAGZGRJYMKXTM-UHFFFAOYSA-N 243.266 1.903 0 1 BDAF Cc1cc(C)c2c(n1)N(CCN(C)C)C(=O)CC2 142649601 KNDFPRAPQJJNAT-UHFFFAOYSA-N 247.342 1.539 0 1 BDAF Cc1cc(C)c2ccc(=O)n(CCN(C)C)c2n1 142142912 YRUUKQCACKJPKY-UHFFFAOYSA-N 245.326 1.575 0 1 BDAF Nc1cccc2c(CCC(=O)O)c(C(=O)O)[nH]c12 299864316 MCTFFQDTBHUMAF-UHFFFAOYSA-N 248.238 1.466 0 1 BDAF Cc1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587196624 AMHQBSPZZYCKMB-UHFFFAOYSA-N 217.272 1.502 0 1 BDAF Nc1cccc(O)c1-c1nc2ncc[nH]c-2n1 587249271 GFMZSNZODUNDJF-UHFFFAOYSA-N 227.227 1.259 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(C)ccnc2[nH]1 587234686 HYVLYIPKALTVAZ-HTQZYQBOSA-N 230.271 1.116 0 1 BDAF C[C@H](O)Cc1nc2ccc(Cl)nc2[nH]1 586890675 LNLPGJUJEGNTTQ-YFKPBYRVSA-N 211.652 1.535 0 1 BDAF Nc1cnc(-c2nc3cnc(Cl)cc3[nH]2)nc1 587252393 DEYLIINMCFJWOZ-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF CCCN1[C@H](C(=O)OC)C[C@@H]2CC[C@@H](O)C[C@@H]21 13813029 JFTCGPFMAZOKGM-USZNOCQGSA-N 241.331 1.173 0 1 BDAF COc1ccc(N2C[C@H](CN(C)C)CC2=O)cc1 13833929 MDBQSDOKMQFJRX-NSHDSACASA-N 248.326 1.610 0 1 BDAF CC(C)(C)[C@H]1CCc2nnc[n+]([O-])c2C1 169318557 MYEKHNCCTUACOI-QMMMGPOBSA-N 207.277 1.261 0 1 BDAF COc1cc(O)c2c(c1)[C@@](C)([C@@H](C)O)OC2=O 2356365082 FAIHYMLPZUVMAY-SREIQFSDSA-N 238.239 1.167 0 1 BDAF CC[C@H](C)C(=O)O[C@H]1C[C@H]2C[C@H](O)C[C@H]1N2C 2356331402 ISEGEIWRXCOCGD-MJDLHHQISA-N 241.331 1.172 0 1 BDAF CCn1cc(C(N)=O)c(=O)c2ccc(F)cc21 6425895 GQBNNWYJULMWBG-UHFFFAOYSA-N 234.230 1.259 0 1 BDAF CCc1ccc([C@H]2CC(=O)N=C(N)N2)cc1 20530737 VJTLGKYSZYXCBA-SNVBAGLBSA-N 217.272 1.125 0 1 BDAF CC(=O)N1C[C@@H]2[C@@H](c3ccccc3)[C@H](C1)N2C 100085053 UWEXLPHGXAPUJH-BTTYYORXSA-N 230.311 1.315 0 1 BDAF O=P(O)(O)ON1C=CC=C2C=CC=C(O)[C@H]21 28756302 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0 1 BDAF CCCCC[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 49553040 KUZAUIKUALJEFP-QMMMGPOBSA-N 246.318 1.885 0 1 BDAF O=C(O)c1cc(-c2ccccc2NCCO)on1 42920346 LVNLIBWZIDWSSV-UHFFFAOYSA-N 248.238 1.444 0 1 BDAF CNC[C@@H]1Oc2ccccc2C(=O)N(C)C[C@@H]1C 95661628 YLQVMULKXLSERR-GWCFXTLKSA-N 248.326 1.375 0 1 BDAF C[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587561808 LVALUHJKKRVNLE-ZCFIWIBFSA-N 231.255 1.561 0 1 BDAF C[C@]12CCc3cc4c(O)nc(O)nc4nc3[C@H]1O2 587562482 BRCRLHZXFDMMDR-PELKAZGASA-N 245.238 1.212 0 1 BDAF NCc1ncc([S@](=O)c2ccccc2)s1 1857561111 BHTWNQZCJFPKSO-OAHLLOKOSA-N 238.337 1.769 0 1 BDAF COC(=O)[C@H]1C[C@@]2(C)c3ccccc3N[C@H]2N1 203463828 UTNORMDJUCFNNE-WXHSDQCUSA-N 232.283 1.231 0 3 BDAF NC(=S)n1nc(-c2ccccc2)cc1O 103521983 VWFRBUILFXMYSS-UHFFFAOYSA-N 219.269 1.347 0 1 BDAF NC(=O)CCCCCc1cccc2cncn12 29405015 YKRYNPMUETYBIX-UHFFFAOYSA-N 231.299 1.923 0 1 BDAF O=C(OCN1CCC1=O)c1ccccc1 26011184 MOPCEVJKGGGRGI-UHFFFAOYSA-N 205.213 1.033 0 1 BDAF Nc1ccc2c(c1)Oc1ncc(N)cc1C(=O)N2 28116965 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COc1ccc(F)c(CCNC(C)=O)c1 225729251 IEVRPXASYUZCBU-UHFFFAOYSA-N 211.236 1.513 0 1 BDAF O=c1ccc2c(-c3ccncc3)nccc2[nH]1 13731333 WBOBHJAKGUZCHQ-UHFFFAOYSA-N 223.235 1.985 0 1 BDAF O=c1cc(Nc2ccc(F)c(F)c2)[nH]c(=O)[nH]1 3590289 RLRSWJDAIBSBGP-UHFFFAOYSA-N 239.181 1.085 0 1 BDAF C[C@H](NC(=O)/C=C(\O)C(=O)O)c1ccccc1 101120345 JZMKIAHZEUVBOX-LRUQUBRESA-N 235.239 1.390 0 1 BDAF CC(C)S(=O)(=O)NCCCCc1c[nH]cn1 26256746 QVBXRSSFXQTBJD-UHFFFAOYSA-N 245.348 1.060 0 1 BDAF Clc1ccc(N2C[C@@H]3C[C@@H]2CN3)cn1 100068256 BQVKPWLMKZFHIT-IONNQARKSA-N 209.680 1.286 0 1 BDAF CC[C@H](C)OC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 105496340 WZTMXURDBJHVLQ-VAPHQMJDSA-N 242.271 1.206 0 1 BDAF CC(=O)N(C(C)=O)c1ccc2c(c1)OCCO2 61920894 YEZIIYWHMKLEDT-UHFFFAOYSA-N 235.239 1.357 0 3 BDAF O=C1NC[C@@H](O)C[C@@H]1Cc1c[nH]c2ccccc12 2356718214 NUXHSAAEUDFPJT-ONGXEEELSA-N 244.294 1.207 0 1 BDAF CCNc1nc2ccc(F)cc2n2cnnc12 26295937 NMEPWMIPMVMUJJ-UHFFFAOYSA-N 231.234 1.848 0 1 BDAF O=C(CNO)Cc1c[nH]c2ccc(F)cc12 36159949 XSFNIWNHPMICGL-UHFFFAOYSA-N 222.219 1.397 0 1 BDAF O=C(O)[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1cncn1)(C3)C2 253476121 NTUMBFHGMUZUBG-ORGJANLZSA-N 247.298 1.658 0 1 BDAF Clc1ccc(N2CC[C@H]3C[C@H]2CN3)cn1 253665482 JYFFKBVSSSXOBJ-WPRPVWTQSA-N 223.707 1.676 0 1 BDAF C[C@H]1CCCc2nc3nc(O)nc(O)c3cc21 587561558 JQLOTDVQYPGQOT-LURJTMIESA-N 231.255 1.876 0 1 BDAF CSCCc1cnc2nc(O)nc(O)c2c1 587562705 JCDPMDBBZLLINB-UHFFFAOYSA-N 237.284 1.342 0 1 BDAF C[C@@H]1C[C@@H](c2ccccc2)NS(=O)(=O)O1 12472746 VJBANFJMOILXST-SCZZXKLOSA-N 227.285 1.371 0 3 BDAF Cc1cnc([C@H]2CN3CC[C@H]2C3)c(C)n1 13448238 FLROAPRZXBQHPB-QWRGUYRKSA-N 203.289 1.513 0 1 BDAF Cc1c2cnc3nc(N)[nH]c(=O)c3c2c(C)n1C 13651047 WNAFKDMXNUMRHW-UHFFFAOYSA-N 243.270 1.009 0 1 BDAF Cc1cc(O)c2c(C(=O)O)[n+]3n(c2c1)CCCC3 14613698 FEJTUHSIRAJLOJ-UHFFFAOYSA-O 247.274 1.435 0 1 BDAF endogenous,in-man CC1(C)N([O])C(c2ccccc2O)=[N+]([O-])C1(C)C 101108873 ROLOZZUKVIRUPG-UHFFFAOYSA-N 249.290 1.867 0 1 BDAF COC(=O)c1ccc2c(c1)C[C@H]1CNC[C@@H]2C1 28477098 SUAOTTUOTKDAFW-SKDRFNHKSA-N 231.295 1.722 0 1 BDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C 2356412759 AABSYOQYJYBHOJ-YFKTTZPYSA-N 239.315 1.092 0 1 BDAF CCc1cc2c(cc1OC)C(=O)N1CCNC[C@@H]21 35272921 SWFBKPFOAKNIHM-LBPRGKRZSA-N 246.310 1.358 0 1 BDAF CCN1C(=O)C(Cl)=C(Cl)S1=O 45289458 QNOIPGXCWKRRET-UHFFFAOYSA-N 214.073 1.159 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(C)c2[nH]1 587235900 RVSFRKAHRLDHBD-RKDXNWHRSA-N 229.283 1.721 0 1 BDAF COC(=O)[C@H](C)n1sc2ccccc2c1=O 1772614785 OPEFISXEPIRQLM-ZETCQYMHSA-N 237.280 1.797 0 1 BDAF C/C=C1/C(=O)N2C(C(=O)O)=C3CCCC[C@@H]3[C@H]12 13587039 CIJAZLWHLDAZJS-WEYNOUAYSA-N 233.267 1.686 0 1 BDAF CCCC[C@@H]1CNC(=O)C(=O)N1CC(C)(C)C 13662240 IRKVZYLFLQPGTO-SNVBAGLBSA-N 240.347 1.550 0 3 BDAF C[C@@]1(c2c(F)ccc(F)c2F)COC(N)=N1 169698843 SEZNKCNQUDQPKL-JTQLQIEISA-N 230.189 1.664 0 1 BDAF CC=C(C)C(=O)OC[C@@H]1CCN2CCC[C@H]12 2356382142 NWPCVTQQFKZNSF-NWDGAFQWSA-N 223.316 1.980 0 1 BDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@H](O)[C@@H]1C(=O)O 2356349917 QNHUKXZHEMSPPA-KXNHARMFSA-N 240.299 1.341 0 1 BDAF O=C(O)C[C@@H]1CCC(=O)[C@@H]1C=CCCCO 2356385086 HRMCCEJKNJKROB-VHSXEESVSA-N 226.272 1.385 0 1 BDAF CCOC(=O)[C@H]1C(=O)CC(=O)[C@H]2CCCC[C@@H]21 102955179 MPDGNQLGWZNXNN-HOTUBEGUSA-N 238.283 1.514 0 1 BDAF CC(C)(C)NC[C@@H](O)COc1ccsn1 27748195 WPLCRUPDANSDBQ-MRVPVSSYSA-N 230.333 1.271 0 1 BDAF C[C@@H](CCOc1ccc(C(=O)O)cc1)C(=O)O 6487154 NXKQNSVRERFPAM-QMMMGPOBSA-N 238.239 1.874 0 1 BDAF biogenic Cc1nc(O)c2nc(-n3cccc3)sc2n1 299854533 ACLCHBCQJQXFJQ-UHFFFAOYSA-N 232.268 1.891 0 1 BDAF COC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442401 WKHFXIWPFTXDKT-YGRLFVJLSA-N 248.278 1.848 0 1 BDAF Oc1nc2cc3nc([C@H]4CCOC4)[nH]c3cc2[nH]1 586913711 UBSAVVKLEZNMMY-LURJTMIESA-N 244.254 1.649 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc[nH]c(=N)c2[nH]1 587961833 GQNRVXICGMKVPA-JGVFFNPUSA-N 244.298 1.528 0 1 BDAF C[C@H](Cc1nc2ccnc(O)c2[nH]1)N(C)C 587189942 FMSNROBUCFOWBR-SSDOTTSWSA-N 220.276 1.156 0 1 BDAF COc1ccc(F)cc1-c1ccn2ncnc2n1 1857752637 SWSIFIMIJWHHHU-UHFFFAOYSA-N 244.229 1.939 0 1 BDAF Nc1nc(OCC2CCCCC2)c2nn[nH]c2n1 1772650087 ODYLMFJZSGSIJT-UHFFFAOYSA-N 248.290 1.289 0 1 BDAF Oc1cc(COc2cccc(F)c2)nnc1O 1772624350 CQHIXZQMGXKOGC-UHFFFAOYSA-N 236.202 1.606 0 1 BDAF COc1ccc2c(c1)[nH]c1c(C(N)=O)nccc12 14445291 PINCERXQILXQIT-UHFFFAOYSA-N 241.250 1.824 0 1 BDAF O=C1C=C/C(=C/[C@H](O)[C@H](O)c2ccccc2)O1 15262666 XDLSRIVPCBODNQ-RJSMLTLRSA-N 232.235 1.078 0 1 BDAF CC1(C)OC(=O)C(c2cccs2)C(=O)O1 1628746 CODWCSDXXQXRGI-UHFFFAOYSA-N 226.253 1.668 0 1 BDAF CO[C@@H]1[C@H](O)CO[C@@H]1/C=C/c1ccccc1 7991951 AAXZPFFWKBQSAD-MABIMBCCSA-N 220.268 1.475 0 1 BDAF CC=C1C[C@@H]2[C@@H](O)c3cccn3C(=O)N2C1 2356427800 NFQZCYXXXYCQCS-MNOVXSKESA-N 218.256 1.524 0 1 BDAF N[C@@H](Cc1ccc(O)c(CCCF)c1)C(=O)O 28889236 XQRMOHOLOACXMD-JTQLQIEISA-N 241.262 1.249 0 1 BDAF CN1CCN=C1[C@@H]1COc2ccccc2O1 27897160 CQCONPODUIJJQA-NSHDSACASA-N 218.256 1.170 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28526156 BYKPIBZUEKZONO-VHSXEESVSA-N 216.284 1.819 0 1 BDAF O=c1ccoc([C@@H](O)c2ccccc2)c1 2356806463 AGQPDGILRGFTPU-LBPRGKRZSA-N 202.209 1.722 0 1 BDAF CCCC1=NN(C(N)=O)[C@@](O)(C(F)(F)F)C1 40401627 YHTZBSCXJCGMNW-ZETCQYMHSA-N 239.197 1.178 0 1 BDAF Cc1cnc(N2CCOCC2)nc1NC(C)C 82201655 XDJSXHOETRIYCZ-UHFFFAOYSA-N 236.319 1.442 0 1 BDAF FC(F)(c1ccccn1)c1nc2cncnc2[nH]1 587090411 PYEGZJILOXAJAJ-UHFFFAOYSA-N 247.208 1.888 0 1 BDAF COc1ccc(C[N@@]2C[C@H]2Cn2cncn2)cc1 1857622695 OQGGQMGPBJBQMK-LRDDRELGSA-N 244.298 1.171 0 1 BDAF CCOc1cncc([C@H]2CN3CCC2CC3)n1 13448193 CDCPGNZUXREYIH-NSHDSACASA-N 233.315 1.685 0 1 BDAF CN1CC=C(n2nnc3ccccc32)CC1 13652381 JZJKCIVRWBLBJT-UHFFFAOYSA-N 214.272 1.608 0 1 BDAF CN1C=N[C@@]2(CCc3ccccc3C2)C1 13743772 NPOOTUJUMPZTKY-CYBMUJFWSA-N 200.285 1.888 0 1 BDAF COC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1ccc[nH]1)N2C 169335608 OIZWVNZMCVNJSW-FPQZTECRSA-N 248.326 1.754 0 1 BDAF CCCc1c(C(=O)OCC)nnc2ccnn12 169347825 XDLAEGMWPTXDQW-UHFFFAOYSA-N 234.259 1.254 0 1 BDAF O=c1scc(O)n1Cc1ccccc1F 169686218 ADDCCVVPCWCZCJ-UHFFFAOYSA-N 225.244 1.803 0 1 BDAF COC(=O)[C@@H](c1cccc(O)c1)[C@@H]1CCCCN1 13747238 HOICTGCSZRCUDQ-STQMWFEESA-N 249.310 1.791 0 1 BDAF O=c1nc2n(c3c1CCCC3)CCCCC2 29330607 GJPGYQIZPQWZLS-UHFFFAOYSA-N 218.300 1.849 0 1 BDAF O=C1CCCN2C[C@@H]3CCN[C@@H]4CCC[C@H]([C@@H]34)[C@H]12 2356425932 NLSTZAFFNDSJGQ-PGKPSXLWSA-N 248.370 1.428 0 1 BDAF CC(=O)NC=C1CCCN2CCCC[C@@H]12 2356454063 XKKRQPPGOROKBD-LBPRGKRZSA-N 208.305 1.655 0 1 BDAF CCC[C@H](C(N)=O)C1=C[C@@H](O)C(O)=CC1 101179413 QEGRGBZVXBXLLV-WCBMZHEXSA-N 211.261 1.021 0 1 BDAF COc1ccc(CN2C[C@H]2Cn2cncn2)cc1 66075218 OQGGQMGPBJBQMK-HKALDPMFSA-N 244.298 1.171 0 1 BDAF Nc1[nH]c2ccccc2c1CC[C@@H](N)C(=O)O 2356798482 PIUWNUBCUDEKCM-SECBINFHSA-N 233.271 1.095 0 1 BDAF CC[C@H]1C(=O)OC[C@H]1CC1=CN[CH]N1C 2356854796 SUXURQYIXMAHGW-PSASIEDQSA-N 209.269 1.071 0 1 BDAF C[C@@H](CCOC(=O)N1CCCC1)N(C)C 45495269 SZRTUTRKBGEAFX-JTQLQIEISA-N 214.309 1.559 0 1 BDAF in-vitro O=C(O)c1cc2nc3ccc(F)cc3c(=O)n2[nH]1 136639500 WMVIRWMHUJVAIG-UHFFFAOYSA-N 247.185 1.013 0 1 BDAF CC1=NCc2ccnc(NC3CCOCC3)c21 96176066 JXUYXIHCVLRDDD-UHFFFAOYSA-N 231.299 1.995 0 1 BDAF CCOC(=O)[C@@H]1C(=O)CC(=O)[C@@H]2CCCC[C@@H]12 254145447 MPDGNQLGWZNXNN-LNLATYFQSA-N 238.283 1.514 0 1 BDAF C/C=c1\sc2nc3ccccc3n2c1=O 653861046 HDRLRLVORURTBU-MBXJOHMKSA-N 216.265 1.429 0 1 BDAF Nc1ccnc2[nH]c([C@@H](O)C3CCOCC3)nc12 586918708 ZTAHIRFURTTWDH-JTQLQIEISA-N 248.286 1.000 0 1 BDAF NCCOCc1nc2cc(Cl)ncc2[nH]1 587244801 KUBQKVGWVLIYRS-UHFFFAOYSA-N 226.667 1.087 0 1 BDAF OCC[C@@H]1c2ccccc2-n2cncc21 1857544743 BMUXLDSAKQFGOG-SNVBAGLBSA-N 200.241 1.700 0 1 BDAF Oc1cc(COc2ccccc2F)nnc1O 1772581780 PFBSCFNVLFFMPW-UHFFFAOYSA-N 236.202 1.606 0 1 BDAF COc1cccc2c1CC[C@@H]1CNCCCN21 1772633570 AMAODCYTBRQIQI-LLVKDONJSA-N 232.327 1.810 0 1 BDAF CCN=[S@]1(=O)NC(=O)c2ccccc21 1772603731 MIZDKDPHENPBJR-AWEZNQCLSA-N 210.258 1.192 0 1 BDAF CC1=C[C@@H](O)CC(C)(C)[C@@]12CC[C@@](C)(O)O2 15169303 SJZGKFZUNCXEEW-KGYLQXTDSA-N 226.316 1.981 0 1 BDAF endogenous,in-man O=C1[C@@H]2CCCC[C@@H]2[C@@H]2NCC[C@@H]3CCN[C@@H]1[C@H]23 2356338103 MWYNIGCLVMUIST-QTJJRWQNSA-N 248.370 1.332 0 1 BDAF O=S(=O)(NO)c1cccc(C(F)(F)F)c1 10450367 ZQFMPAUDTOJXIB-UHFFFAOYSA-N 241.190 1.373 0 1 BDAF C[C@H](O)CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O 59724764 ZJPORBFEYXKGKA-IVZWLZJFSA-N 228.288 1.608 0 1 BDAF in-vitro CN1CCC[C@H]1[C@H]1CC(Br)=NO1 66260015 HQIUWJQPBRHHAF-NKWVEPMBSA-N 233.109 1.578 0 1 BDAF C[C@H](O)C=C[C@]1(O)C(C)(C)C[C@H](C)C[C@]1(C)O 2356460243 NWZPFJRLUUDDIH-IMIFBBOLSA-N 242.359 1.862 0 1 BDAF CCOc1nc2cc(OC)cc(C)c2c(=O)o1 27527031 MLKUOZSFOLTJKX-UHFFFAOYSA-N 235.239 1.904 0 1 BDAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccccc1 61926655 MYQVSKUOPUAIAO-AWEZNQCLSA-N 247.294 1.854 0 3 BDAF CC1=CC(=O)N(Cc2ccccc2)[C@@H]1O 36438678 IZZUDDXSNKDDDZ-GFCCVEGCSA-N 203.241 1.294 0 1 BDAF O=C(O)[C@@H]1C[C@H]2[C@@H]3C[C@H](C[C@@H]3C(=O)O)[C@H]2C1 195353971 RKLMSTQEVORNHJ-BWTWBLBVSA-N 224.256 1.454 0 1 BDAF CCOC(=O)Cc1nc2ccnc(Cl)c2[nH]1 587777833 ZTSNPAHFDLMEKS-UHFFFAOYSA-N 239.662 1.717 0 1 BDAF CC(C)(C)OC(=O)N1CCC[C@H]1[C@H](N)N=O 957689022 FBHVSVREPSZGGG-JGVFFNPUSA-N 229.280 1.437 0 1 BDAF Cc1ccc2[nH]c(-n3[nH]c(C)c(C)c3=O)nc2c1 169325784 CBFRDOOQIJOTKC-UHFFFAOYSA-N 242.282 1.967 0 1 BDAF O[C@@H]1C[C@@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)N2 169365568 GDXUHGVVRIPSQZ-CHWFTXMASA-N 238.718 1.704 0 1 BDAF Cc1ccc(N)cc1O[C@H](C)C1=NCCN1 27704927 NZGXKYYXYYBGJX-SECBINFHSA-N 219.288 1.346 0 1 BDAF COc1cccc2c1C[C@@H]1CNC[C@H]2C1 28476865 MTWWZHMZOAQABR-NXEZZACHSA-N 203.285 1.944 0 1 BDAF Nc1nccc2c1C(=O)OC21CCCCC1 103252038 QMVMFPHJZQCEMP-UHFFFAOYSA-N 218.256 1.994 0 1 BDAF CCCN1CCO[C@@H](c2cccc(C(N)=O)c2)C1 28957369 RCQJEJXVPNDEPD-CYBMUJFWSA-N 248.326 1.569 0 1 BDAF C1=c2ccccc2=CN2CCc3ccccc3[C@H]12 2356824748 GYHCNSMTVAVXDD-KRWDZBQOSA-N 233.314 1.818 0 1 BDAF CC[C@H](O)[C@@H]1C[C@@H](/C=C/OC(C)=O)C=C[C@H]1O 85486912 MPZSMSYBWHBMJE-MSTFFXAESA-N 240.299 1.387 0 1 BDAF biogenic,in-vitro Nc1nccc(-n2ccc3ccc(O)cc32)n1 95604462 ZNSLBWYTFVGWPI-UHFFFAOYSA-N 226.239 1.708 0 1 BDAF Oc1nccc2nc(-c3cncc(F)c3)[nH]c12 587177080 OAQTVHYFXOAZCS-UHFFFAOYSA-N 230.202 1.865 0 1 BDAF C=C(NC(C)=O)c1nc2cccc(C(=O)O)c2[nH]1 587202268 DGUMCXCRNHBQQM-UHFFFAOYSA-N 245.238 1.368 0 1 BDAF Cc1nccc2nc(/C=C/C=C/C(=O)O)[nH]c12 587966392 BUBFGLMISKKBST-ZUVMSYQZSA-N 229.239 1.920 0 1 BDAF Nc1ccnc2nc(-c3ccc(CO)cc3)[nH]c12 586895239 BHWSSYZDMQGGNF-UHFFFAOYSA-N 240.266 1.699 0 1 BDAF C=C(NC(C)=O)c1nc2cc(OC)ncc2[nH]1 587204011 UALMZDSCJRXKCA-UHFFFAOYSA-N 232.243 1.073 0 1 BDAF O=c1cc(/C=C/c2cc(O)cc(O)c2)[nH]cc1O 1772645118 RCFIAFNBFYSSBS-OWOJBTEDSA-N 245.234 1.662 0 1 BDAF CO[C@H]1Cc2ccccc2C2(CCNCC2)O1 13472039 JMBARNSCCYBYAU-CYBMUJFWSA-N 233.311 1.811 0 1 BDAF CC1=CCCN(NC(=O)c2ccccc2)C1 26014400 CXBFFTQYWOWSHQ-UHFFFAOYSA-N 216.284 1.983 0 1 BDAF CCCC(=O)O[C@H]1CCC[C@@H]2COC(=O)[C@@H]21 103216740 YLTJPDQOEDOCMD-YWVKMMECSA-N 226.272 1.671 0 1 BDAF Nc1ccc2c(n1)CN1[C@H]3CC[C@@H]1C[C@H]23 101156126 PTSRYEVYUSKFFL-ZOFUNIGCSA-N 201.273 1.498 0 1 BDAF CCOc1cncc(N2CC[C@@H]3CC[C@@H](C2)N3)c1 100063035 DTHMRPDPSIADNV-RYUDHWBXSA-N 247.342 1.811 0 1 BDAF C[C@H]1CNc2c(cccc2[SH](=O)=O)C1 53683775 VVVJJANGXMGMGC-SSDOTTSWSA-N 211.286 1.261 0 1 BDAF in-vivo C[C@H](CO)CCOc1ccc(C=O)cc1 59085631 QUQDYOKYXXSYLD-JTQLQIEISA-N 208.257 1.896 0 1 BDAF CCOC(=O)c1ccc2oc(=O)c(O)nc2c1 26639181 UYQYTAODIBOHSJ-UHFFFAOYSA-N 235.195 1.070 0 1 BDAF CC[C@@H](O)C[C@H]1OC(=O)c2c(O)cccc21 2356719314 UPTYIXWDMPCKFE-GMSGAONNSA-N 222.240 1.765 0 1 BDAF C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 70672989 NGHJSSNVKXEBAB-GXFFZTMASA-N 221.300 1.619 0 1 BDAF in-vivo C[C@H](CCOC(=O)N1CC(C)(C)C1)N(C)C 45498105 ABVBPOLBSRAIRZ-SNVBAGLBSA-N 228.336 1.805 0 1 BDAF N[C@@H](N=O)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912526 VKFSKHUOJQYVAW-KCJUWKMLSA-N 246.270 1.791 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(=N)[nH]cc2[nH]1 587963265 LYAVDJHPAWJFJU-YUMQZZPRSA-N 244.298 1.528 0 1 BDAF Cc1nn(CC[C@H](N)N=O)c(C)c1Cl 957586054 AKGKJZMGMOBGNE-SSDOTTSWSA-N 216.672 1.595 0 1 BDAF c1ccc2c(c1)C[C@@H]1[C@H](NCC3CCNCC3)[C@H]21 1857537721 XTRCWGVCIVYZJQ-XHSDSOJGSA-N 242.366 1.914 0 1 BDAF O=c1c2c(nc(O)n1O)S[C@@H]1CCCC[C@@H]21 1857632054 AAEGSDHYBKABPZ-PHDIDXHHSA-N 240.284 1.318 0 1 BDAF Cc1cc(C)c([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C 17254490 CXXDMKLMHJBPBQ-BFHYXJOUSA-N 236.311 1.795 0 1 BDAF CN(C)CC[C@H]1Cc2ncccc2C(=O)N(C)C1 3776769 PGSBUIJMFMIBPQ-NSHDSACASA-N 247.342 1.278 0 1 BDAF CCc1ccc(OC)c([C@H]2OC(=O)NC2=O)c1 27871266 CXMVOEVWDIYGTI-SNVBAGLBSA-N 235.239 1.565 0 1 BDAF CC=Cc1cc2c(c(=O)o1)[C@H](O)C[C@@H](C)O2 2356549473 CJYYHIQJJHOGBG-VXNVDRBHSA-N 222.240 1.877 0 1 BDAF CC=CC=CC(=O)N1C[C@H](C)N(C)C[C@@H]1C 2356590115 DVCNHRTYSUTLOS-RYUDHWBXSA-N 222.332 1.670 0 1 BDAF Oc1ccc(-c2nnn[nH]2)c2cccnc12 36381407 COSOIVLLWHGBPW-UHFFFAOYSA-N 213.200 1.121 0 1 BDAF O=[N+]([O-])OC[C@H](Cc1ccccc1)O[N+](=O)[O-] 40957662 YRZMFQIZJSPQHX-VIFPVBQESA-N 242.187 1.014 0 1 BDAF CC1(C)NC(=O)[C@@H](CCc2ccccc2)NC1=O 95600263 KATUZMAHGSDJCM-LLVKDONJSA-N 246.310 1.012 0 3 BDAF C[C@@H]1CCC[C@H](O)C/C=C\[C@@H](O)CC(=O)O1 238774002 CDVLBLMYCPJLOU-SKFXLPNISA-N 228.288 1.160 0 1 BDAF CC(C)=CC[C@H]1C[C@H](CO)[C@@H](CO)C1=O 238770368 RIQBPOOLFXBSPM-HBNTYKKESA-N 212.289 1.149 0 1 BDAF COc1cc(O)c2c(c1OC)OCCC2=O 473091854 RKLOZIOELXTHBJ-UHFFFAOYSA-N 224.212 1.375 0 1 BDAF Cc1ccnc2[nH]c([C@@H](O)C3CCOCC3)nc12 586915090 AISIIZVBJWGGDY-NSHDSACASA-N 247.298 1.726 0 1 BDAF COc1cncc2nc([C@H](N)C3CC3)[nH]c12 587255941 VVZICPRYOJNMKP-SECBINFHSA-N 218.260 1.376 0 1 BDAF c1ccc2c3c([nH]c2c1)CN1CCNC[C@@H]1C3 19366608 FLWHGQJRIYDGPK-JTQLQIEISA-N 227.311 1.498 0 1 BDAF Nc1nc(O)c(N=O)c(Nc2ccccc2)n1 25492897 CGGMARULVHKIKF-UHFFFAOYSA-N 231.215 1.906 0 1 BDAF Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1C 1911573059 QWFZPQDYBCZVNF-SDDRHHMPSA-N 218.300 1.861 0 1 BDAF CCCCNC(=O)[C@@]1(C)CCC(=O)N1C1CC1 199398191 XYSHNXGKAMWICO-CYBMUJFWSA-N 238.331 1.446 0 3 BDAF C[C@H](F)[C@H](N)c1nc2ccc(O)cc2[nH]1 587125144 RKLSCDHCIRYNEE-CDUCUWFYSA-N 209.224 1.626 0 1 BDAF O=C1CSC[C@@H](c2nc3ccc(O)cc3[nH]2)N1 587043256 JWMRGKZMLYEKDL-VIFPVBQESA-N 249.295 1.173 0 1 BDAF CCCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 13559086 UCIPJTHORYWABM-ZJUUUORDSA-N 226.320 1.289 0 1 BDAF CCOc1cc(/C=C2\CC(=O)NC2=O)ccc1O 169329449 HIGMNRHNLKGBPV-WEVVVXLNSA-N 247.250 1.221 0 1 BDAF Cc1c(O)cc(C=CC=CCO)oc1=O 2356325191 WFMDIXFEJCSMIL-UHFFFAOYSA-N 208.213 1.216 0 1 BDAF CC(=CCOc1ccc(C=O)cc1)CO 2356454297 HDNZXNSIEVCICP-UHFFFAOYSA-N 206.241 1.817 0 1 BDAF CO[C@H]1[C@H](O)CO[C@@H]1/C=C/c1ccccc1 7991952 AAXZPFFWKBQSAD-HUOQIQRHSA-N 220.268 1.475 0 1 BDAF O=C(c1ccc(Cl)cc1)c1nnn2c1OCC2 58575805 QRVGTWJXKQETIL-UHFFFAOYSA-N 249.657 1.555 0 1 BDAF COC(=O)CCC(=O)c1ccc([C@H](C)O)o1 2356475507 GTUBQHDUMJNQSV-ZETCQYMHSA-N 226.228 1.469 0 1 BDAF Cc1c(Cc2cncnc2N)csc1CCO 29129026 MEZQUELVNWOHDN-UHFFFAOYSA-N 249.339 1.554 0 1 BDAF C[C@H](CCOc1ccc(C(=O)O)cc1)C(=O)O 6491725 NXKQNSVRERFPAM-MRVPVSSYSA-N 238.239 1.874 0 1 BDAF biogenic CCn1ncc2cc(CCCOC(C)=O)cnc21 40981264 JJZWJGCSJNOZHA-UHFFFAOYSA-N 247.298 1.947 0 1 BDAF COC(=O)[C@H]1C[C@@H]2c3ccccc3[C@H]1N2N=O 195412909 CTUCTEIAXHJZGB-HBNTYKKESA-N 232.239 1.959 0 1 BDAF C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C 231239763 FSTVJNLNEVDORU-MFCSVHNESA-N 239.315 1.092 0 1 BDAF OC[C@@H]1N(Cc2ccco2)C2CCC1(O)CC2 299852597 VCRRCCZUSHTRQM-YDGIUTOCSA-N 237.299 1.130 0 1 BDAF C[C@@H](F)[C@H](N)c1nc2cccc(O)c2[nH]1 587125665 TYSQDLLQDZTOGE-XRGYYRRGSA-N 209.224 1.626 0 1 BDAF COc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252665 IBDIDSITXMGZFG-UHFFFAOYSA-N 241.254 1.611 0 1 BDAF Cc1ccc(C)c2[nH]c(C[C@@H](O)CC(=O)O)nc12 586886903 CJBPQYAIOANKBZ-SECBINFHSA-N 248.282 1.558 0 1 BDAF COc1ccc2nc(C[C@H](C)N(C)C)[nH]c2n1 587189735 DEXGNGBJLZQOTF-QMMMGPOBSA-N 234.303 1.459 0 1 BDAF CC1(C)O[C@]2(C)CC[C@H]1[C@](O)(CCCO)C2 2356369057 PKSLOXTVYYJVNK-RTXFEEFZSA-N 228.332 1.858 0 1 BDAF c1ccc(-c2cc(Cc3nnn[nH]3)[nH]n2)cc1 28478238 BMANMNQDDDBGEH-UHFFFAOYSA-N 226.243 1.181 0 1 BDAF CSc1cccc(OS(C)(=O)=O)n1 103179388 ITUYLZKBQKTKQC-UHFFFAOYSA-N 219.287 1.142 0 1 BDAF CCON/C(N)=C1\N=NC=C1Br 103990614 LFZSTYXIHVTBOF-WAYWQWQTSA-N 233.069 1.357 0 3 BDAF COC(=O)c1c(C)ncc2c1CO[C@H](C)OC2 20069263 RQACOAOXYORDDK-MRVPVSSYSA-N 237.255 1.569 0 1 BDAF N[C@@H]1CSC2=N[C@@H](c3ccccc3)CN21 29393264 CBPUVIYMORSLMG-ZJUUUORDSA-N 219.313 1.431 0 1 BDAF CCOC(C)(C)C=C1C=C(C(=O)O)[C@H](O)CO1 2356630438 PWEDVXZMKARZSX-SNVBAGLBSA-N 242.271 1.088 0 1 BDAF COc1cccc(C(=O)NN2CC=CCC2)c1 27857811 WHAJXLGGJMSYFB-UHFFFAOYSA-N 232.283 1.602 0 1 BDAF COc1cc2c(c(OC)c1C(=O)O)O[C@@H](C)C2 2356798852 SXIRFSOXJIMGTG-LURJTMIESA-N 238.239 1.725 0 1 BDAF CC(C)COc1cccc(N2CCCNCC2)n1 28225539 BBWQOKVQKLWNEG-UHFFFAOYSA-N 249.358 1.916 0 1 BDAF CN1CCC2=C(C1)[C](N)C1=C(CCCC1)N2 2356872354 BKRZRYCQLQJOMG-UHFFFAOYSA-N 218.324 1.498 0 1 BDAF CNC(=O)c1cc(S(=O)(=O)C(C)C)cs1 39225868 NWOIXNOUZNPSGW-UHFFFAOYSA-N 247.341 1.290 0 1 BDAF C[C@H](O)[C@@H]1C=C2C(C)(C)CC(=O)C[C@]2(C)O1 238737623 GQMVJMPTJNNDRV-FWDPORAESA-N 224.300 1.840 0 1 BDAF COC(=O)c1ccc2nc(C[C@@H](C)O)[nH]c2c1 586889284 FRJHLACOJNKDEG-SSDOTTSWSA-N 234.255 1.273 0 1 BDAF N=c1cc2nc(C3=COCC3)[nH]c2c[nH]1 586913080 MBSOAWZHJNVLMR-UHFFFAOYSA-N 202.217 1.132 0 1 BDAF COc1cncc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587247234 NGMZSPRWKHDRLG-JGVFFNPUSA-N 232.287 1.561 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C[C@H]1C2=O 1857590330 AFCMKZMSQHNDRA-PSASIEDQSA-N 226.235 1.394 0 1 BDAF CCC/C=C/CNc1cc(O)nc(O)n1 1857593445 RLPHIWZELLJULI-SNAWJCMRSA-N 209.249 1.656 0 1 BDAF CC1=NS(=O)(=O)c2cc(Cl)cnc2N1 13558206 LMGTYPWDKNOTCM-UHFFFAOYSA-N 231.664 1.268 0 1 BDAF COCC[C@H]1CN(c2ccc(C)cc2)NC1=O 13821667 WQMZCPFWOLEXFX-NSHDSACASA-N 234.299 1.499 0 1 BDAF O=Cc1ccc2n1CC(=O)Nc1ccccc1-2 6582885 YWYQQSSNLSMEPV-UHFFFAOYSA-N 226.235 1.920 0 1 BDAF CN(C)[C@@H]1CO[C@@H]2Cc3ccccc3[C@@H]1O2 102944685 JKIGOMMUIKXZSM-AGIUHOORSA-N 219.284 1.587 0 1 BDAF Cc1ccc([C@H]2OC[C@@H](N)[C@H](C)O2)cc1 28877156 PZTLPZINAMKJJU-WCQGTBRESA-N 207.273 1.756 0 1 BDAF CC1(C)CN=C([C@H]2COc3ccccc3O2)N1 27897109 KPUMNAHQBJRGJS-LLVKDONJSA-N 232.283 1.607 0 1 BDAF Cn1cc(-c2ccncc2)cc1C(N)=O 218837310 STHMQNHNPQEJEN-UHFFFAOYSA-N 201.229 1.186 0 1 BDAF NC[C@H](O)CCCCCCCCCO 96913222 VACDYJJLSBXGNG-LLVKDONJSA-N 203.326 1.419 0 1 BDAF C[C@@H](O)Cc1nsc(N2CCCCC2)n1 82052360 FQKYRUVPIKRWRO-MRVPVSSYSA-N 227.333 1.452 0 1 BDAF O=[n+]1[nH]c2c(F)cnn2c2cc(Cl)ccc21 377825229 GCVWWBOOCGGHDI-UHFFFAOYSA-N 239.617 1.523 0 1 BDAF CC(=O)N1CCC2(CC1)CC(C(C)C)=NO2 299849919 MKRURMUYBGYSTI-UHFFFAOYSA-N 224.304 1.800 0 1 BDAF CC(=O)O[C@@H](C)OC(=O)[C@H]1CC[C@H](CN)CC1 299846173 YAKZCCVOLGTGDI-GMTAPVOTSA-N 243.303 1.204 0 1 BDAF Cc1ccc(-c2ccnc3nnnn23)cc1 653825379 FIFOCRQEGQYWMZ-UHFFFAOYSA-N 211.228 1.495 0 1 BDAF Cc1cc2[nH]c(CC3CC(N)C3)nc2c(C)n1 587255650 UWGCRFZHLCZSHT-UHFFFAOYSA-N 230.315 1.855 0 1 BDAF O=C(O)c1cccc2c1CCN[C@H]2c1ncc[nH]1 963129463 FEXLJXWAZIPEHA-LLVKDONJSA-N 243.266 1.343 0 1 BDAF CCc1c(O)cc2c(c1O)C(=O)CC[C@H]2O 5599552 GYXLUSUKKWRTDJ-MRVPVSSYSA-N 222.240 1.670 0 1 BDAF biogenic NC(=O)c1ccc(Br)c(C=O)c1O 169699753 DATAEGIYMYOBCD-UHFFFAOYSA-N 244.044 1.066 0 1 BDAF CCNC(=O)c1ccc(-c2ccnn2C)cc1F 1857535575 OMLFTYMLZMIOCM-UHFFFAOYSA-N 247.273 1.976 0 1 BDAF O=C1N[C@H](O)c2cc3ccccc3cc2O1 1637711 FKKQHGDYKNKJPL-LLVKDONJSA-N 215.208 1.933 0 1 BDAF C[C@]1(O)CSC2=N[C@@H]3CCCC[C@@H]3N21 27719691 JGVFPRLRRIDQRZ-WEDXCCLWSA-N 212.318 1.425 0 1 BDAF Clc1ccc(N2C[C@@H]3C[C@@H](C2)N3)cn1 100086503 FEXJEKNXTSHUSJ-YUMQZZPRSA-N 209.680 1.286 0 1 BDAF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H]3COC(=O)[C@]32C)[C@@H]1O 2356538065 QDXTYHGLUXVBDR-FAYOYTTGSA-N 236.311 1.759 0 1 BDAF Oc1oncc1-c1ccc2c(c1)OCO2 28370424 OAKNAPVRVNXYHE-UHFFFAOYSA-N 205.169 1.776 0 1 BDAF CC[C@H]1CCc2occ(COC)c(=O)c2[C@@H]1O 2356728011 WQNHLSNFCSLZQY-QPUJVOFHSA-N 238.283 1.792 0 1 BDAF CC[C@@H]1CC[C@]2(C[C@H]3OC(=O)C[C@@H]3O2)O1 2356800421 QBGHURNHSCQZIG-LOKLDPHHSA-N 212.245 1.376 0 1 BDAF CN1C=CN(COC(=O)C(C)(C)C)/C1=C\N=O 135880592 UQCFJTQYOIDFJB-CLFYSBASSA-N 239.275 1.817 0 1 BDAF Nc1nccc(Nc2ccc3[nH]ncc3c2)n1 45303323 NPMHMBDYTAGTEV-UHFFFAOYSA-N 226.243 1.679 0 1 BDAF CCc1cccc2c1C(=O)N1CCNC[C@H]1C2 96908035 CDLMZKDZYUQZKZ-GFCCVEGCSA-N 230.311 1.219 0 1 BDAF 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CN(C)C[C@H]1CC(Cc2ccccc2)=NO1 73168010 VGILBAJNZGSHHK-CYBMUJFWSA-N 218.300 1.936 0 1 BDAF N=C1NC2=C(C3CCCCC3)N=CC=C[C@@H]2N1 45289981 AOVTZCHFEAXBMZ-JTQLQIEISA-N 230.315 1.915 0 1 BDAF Oc1ccc([C@H]2NC(=S)N3CCCCN23)cc1 96921407 RSPVWJNAVTWKMR-NSHDSACASA-N 249.339 1.592 0 1 BDAF N=C(NCc1cccnc1)c1ccccn1 95595719 OBJNEORDYHEMDE-UHFFFAOYSA-N 212.256 1.592 0 1 BDAF O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@H]2CCC=CN12 95910375 OUUSQTVRZSKTBG-REWJHTLYSA-N 246.354 1.995 0 1 BDAF biogenic,in-vitro C[C@@H](F)[C@@H](N)c1nc2cc(F)cnc2[nH]1 587126258 WBJUEHCPERQTFE-CLZZGJSISA-N 212.203 1.455 0 1 BDAF Cc1nccc2[nH]c([C@@H](N)[C@@H](C)F)nc12 587126349 XBAWMAXHTUECMA-XRGYYRRGSA-N 208.240 1.624 0 1 BDAF CC(=O)NCc1cc2c3c(cccc3n1)CC2 587214338 XZNBYRPLTDVIIM-UHFFFAOYSA-N 226.279 1.970 0 1 BDAF COc1cncc2nc([C@@H]3CCOC3)[nH]c12 586911310 GSZBNTLIAHJHMU-SSDOTTSWSA-N 219.244 1.470 0 1 BDAF COc1cc2c3c(c1)O[C@](C)([C@H]1CO1)[C@@H](C2)C3=O 587455300 LUDMGFXUNINWIQ-PXWWUCIGSA-N 246.262 1.600 0 1 BDAF Cc1cc2[nH]c([C@@H](N)[C@@H](C)F)nc2c(C)n1 587126791 YUFPBUYKPIVCNQ-MUWHJKNJSA-N 222.267 1.933 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)CC1(COC1)O2 587415273 ZBKUNUJVUFJVPT-UHFFFAOYSA-N 219.240 1.311 0 1 BDAF Cc1cccc(OC[C@H](O)C2(O)CCC2)c1 1857758895 KAKJJTKCGBIFMV-LBPRGKRZSA-N 222.284 1.650 0 1 BDAF O=C1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1 13813405 UGUFPWZBIJKXEB-GXFFZTMASA-N 221.300 1.901 0 3 BDAF CC1(C)N([O])C(c2cccnc2)=[N+]([O-])C1(C)C 101104615 AFGXOOILQLYQOK-UHFFFAOYSA-N 234.279 1.557 0 1 BDAF C[C@@H](O)Cc1cc(=O)c2cc(O)ccc2n1C 2356399509 XQTXHLWXMMPLID-MRVPVSSYSA-N 233.267 1.167 0 1 BDAF Cc1cc(O)cc2c1C(=O)[C@@H](O)[C@H](C)O2 2356723394 HDDQEGDZAOVCOV-WKEGUHRASA-N 208.213 1.025 0 1 BDAF CN(C)C(=O)OC1=CN(C)/C(=C\N=O)C=C1 34172230 IXKOXIRFZQCVPB-VURMDHGXSA-N 223.232 1.635 0 1 BDAF Cc1coc2c1C[C@H]1[C@](C)(C=C[C@@H](O)[C@@]1(C)O)C2 238733491 ANFADVXOYQWXIV-YJNKXOJESA-N 248.322 1.991 0 1 BDAF CC1(C)O[C@]23C[C@H]1CC[C@@H]2CC[C@H](O)[C@@]3(C)O 238749070 NFZXHQBASUTQCO-KHQUWSPVSA-N 240.343 1.856 0 1 BDAF NC1CC(Cc2nc3cncc(Cl)c3[nH]2)C1 587255595 RLOQNCJLDWZOKJ-UHFFFAOYSA-N 236.706 1.891 0 1 BDAF CCC[C@H]1C[C@H](C(=O)O)[C@@H](CCC(=O)O)O1 1772601540 ZCXLGZXIGBEJIZ-XHNCKOQMSA-N 230.260 1.510 0 1 BDAF CN1C(=O)[C@]2(C=C[C@@H](O)CC2)c2ccccc21 1654040 SBHKAPKPPWQRCN-YGRLFVJLSA-N 229.279 1.612 0 1 BDAF O[C@@H]1C[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)N2 26641780 GDXUHGVVRIPSQZ-ZRUFSTJUSA-N 238.718 1.704 0 1 BDAF CCSC1=NC(=O)C(=O)N1c1ccccc1C 29477659 PRRAXJDYWUOFEQ-UHFFFAOYSA-N 248.307 1.977 0 1 BDAF C[C@@H]1c2ccccc2-n2nncc2CN1C 61943111 VKYXYNBCOVNPLJ-SECBINFHSA-N 214.272 1.774 0 3 BDAF COC(=O)C=CC[C@@H](O)CCCCC[C@H](C)O 2356808150 YMVOPCVZPBIGSM-RYUDHWBXSA-N 244.331 1.798 0 1 BDAF COc1c(C)c(O)cc2c1[C@@H](OC)OC2=O 2356874339 YVFKXUYPDHANIH-NSHDSACASA-N 224.212 1.525 0 1 BDAF CCOC(=O)c1cccc(Nc2n[nH]c(N)n2)c1 64540032 NAKYEOBMRWOIRI-UHFFFAOYSA-N 247.258 1.307 0 1 BDAF CC(=O)CC[C@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)CO2 34546575 BDHDHTHQHMXIDO-NDBYEHHHSA-N 226.316 1.922 0 1 BDAF NC[C@@H](NO)c1c[nH]c2cc(F)ccc12 71341617 MGQCKDDWVUBVIE-SNVBAGLBSA-N 209.224 1.286 0 1 BDAF O=C(C1CC1)N1CC[C@H](O)[C@@H]1Cc1ccccc1 96069902 IXELGIHWJRXRSX-KBPBESRZSA-N 245.322 1.601 0 1 BDAF Oc1nc(O)c2ccc(-c3cccnc3)nc2n1 587555074 NBABCEKFQKQFHR-UHFFFAOYSA-N 240.222 1.498 0 1 BDAF O=C(NCC1CCCCC1)P(=O)(O)O 13561091 XBMRQHZMWARLEG-UHFFFAOYSA-N 221.193 1.454 0 1 BDAF Cc1cccc2c1O[C@@H](C1=NCCN1)CN2C 13518752 BGCYQKUTUDBVPZ-LLVKDONJSA-N 231.299 1.194 0 1 BDAF CC(C)CNC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 100085002 MQZLINDXEIXGOM-DBIOUOCHSA-N 237.299 1.282 0 1 BDAF C[C@@H](CC(=O)O)C[C@]1(O)C[C@@H]2CC[C@@H]1CN2C 100782471 YWVYEZNFPRWGMM-NOHGZBONSA-N 241.331 1.333 0 1 BDAF endogenous,in-man N[C@H]1CSC2=N[C@@H](c3ccccc3)CN21 29393267 CBPUVIYMORSLMG-NXEZZACHSA-N 219.313 1.431 0 1 BDAF COCc1cn(-c2ccc3[nH]ncc3c2)nn1 66076587 LFEYLOGKMJBODS-UHFFFAOYSA-N 229.243 1.290 0 1 BDAF NC[C@@H]1C[C@]1(C(=O)NC1CC1)c1ccccc1 29127708 ZYQIUGBSDWKKMU-FZMZJTMJSA-N 230.311 1.182 0 1 BDAF Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 27657172 GVRKDUYPXASEFL-UHFFFAOYSA-N 238.250 1.176 0 1 BDAF CSC=CC(=O)OC[C@H]1CCN2CCC[C@H]12 2356506142 CSBNFFCXWVMDOG-GHMZBOCLSA-N 241.356 1.891 0 1 BDAF CNc1nc(C)nc2c(Cc3ccoc3)cnn12 40393515 KBURSCBUDJMAJT-UHFFFAOYSA-N 243.270 1.658 0 1 BDAF C1=C(c2cncnc2)C[C@@H]2CNC[C@H]1C2 95573438 BOLXMIIYJAOMEO-VHSXEESVSA-N 201.273 1.489 0 1 BDAF N=C(N)c1ccc2nc([C@H]3CCOC3)[nH]c2c1 586912483 TYALNGJUZHCTQM-QMMMGPOBSA-N 230.271 1.351 0 1 BDAF Sc1nc(S)c2nc(CC3CC3)[nH]c2n1 587964183 ZMKVETIJHAQXKQ-UHFFFAOYSA-N 238.341 1.883 0 1 BDAF Cc1cncc2nc([C@H](O)C3CCOCC3)[nH]c12 586918035 VVUDYNOKZDDXMB-GFCCVEGCSA-N 247.298 1.726 0 1 BDAF CC1(C)OC(=O)[C@]2(O1)C(=O)[C@H]1CCCC[C@H]12 5741765 RBCMPIKMYFAJCK-JOAULVNJSA-N 224.256 1.424 0 1 BDAF O=c1[nH]nc2c3c([nH]c4cccc1c43)CCC2 150199052 GGJVOTFHPYZESL-UHFFFAOYSA-N 225.251 1.893 0 1 BDAF C[C@@H]1NS(=O)(=O)Nc2c1ccc1cccnc21 205634178 CJQIKWCRRGQFHT-ZETCQYMHSA-N 249.295 1.556 0 1 BDAF CO[C@@H]1C(=O)c2c(oc3ccccc23)[C@H](O)[C@@H]1O 2356406599 AJGBUIPZHMUZEY-NTZNESFSSA-N 248.234 1.038 0 1 BDAF CN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1CO 101472037 JFXPALLSUMQWGK-QEJZJMRPSA-N 247.338 1.879 0 1 BDAF CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 105527246 YHMPNGRXPJYGHK-PJGZEUCASA-N 232.279 1.418 0 1 BDAF COC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN(C)C 26968337 CCQJUHLFBCSHNT-TZMCWYRMSA-N 233.311 1.679 0 1 BDAF CNc1ccc(C[C@H](NC(C)=O)C(C)=O)cc1 2356742673 RCQHFZLSWKECHK-ZDUSSCGKSA-N 234.299 1.365 0 1 BDAF CCNC(=O)C(=O)CCc1ccc(Cl)cc1 1911572702 HGTVRRXSSSCPNS-UHFFFAOYSA-N 239.702 1.978 0 1 BDAF COC(=O)N[C@@H]1C[C@@H]2C=C[C@@H]1[C@@H]1C=C[C@@H]21 195442099 IUVLTZHVTWTPNI-FBDQPXRJSA-N 205.257 1.719 0 1 BDAF C/C=C\COCN1C=CN(C)/C1=C/N=O 142201730 NCYUQCRAHIPOLP-YHOGECKDSA-N 209.249 1.821 0 1 BDAF CC(C)(C)c1cc(C[C@H](N)C(=O)O)ccc1O 141972758 OPICDRDJURXPOL-JTQLQIEISA-N 237.299 1.644 0 1 BDAF O=C1c2[nH]c3ccccc3c(=O)c2[C@H]2CCCN12 238751639 VYLAPYUNNFFQHG-SNVBAGLBSA-N 240.262 1.819 0 1 BDAF Cn1c(N)nc([C@@H]2C[C@@H]2c2ccccc2)cc1=O 95557665 VTVXXFGROBMFAL-GHMZBOCLSA-N 241.294 1.634 0 1 BDAF CN(Cc1cc(O)n[nH]1)c1ccccc1 95581869 DPIRLKDBVHUHBY-UHFFFAOYSA-N 203.245 1.752 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2cnccc2[nH]1 586906470 DMIHWRNRRKRIRU-ZETCQYMHSA-N 231.255 1.767 0 1 BDAF NC(=O)c1c(F)ccc2nc([C@H]3CCCN3)[nH]c12 1857608063 KHAPSTZCIQVQBR-MRVPVSSYSA-N 248.261 1.225 0 1 BDAF C[C@@H]1O[C@]2(CCC[C@@H](C)O2)CC[C@@H]1O 169633693 FHLZKMYUVAGRFB-VPOLOUISSA-N 200.278 1.832 0 1 BDAF CC[C@@]1(NC(C)=O)C[C@H]2C[C@@H]1C[C@@H]2NC(C)=O 533465 BAWAPMYFJGDHHF-FVCCEPFGSA-N 238.331 1.206 0 1 BDAF Nc1ncc([S@](=O)c2nccs2)s1 26503354 BBVSCXOTGNFNJW-CYBMUJFWSA-N 231.327 1.349 0 1 BDAF COC(=O)c1cc2c(OCCN)cccc2[nH]1 103224955 WDSNPOWBQYMZOH-UHFFFAOYSA-N 234.255 1.292 0 1 BDAF O=C(O)[C@@H](Cc1ccccc1)Cc1cnc[nH]1 29219972 FIRWNPLLGCTCRF-NSHDSACASA-N 230.267 1.896 0 1 BDAF CN1CC(c2ccccc2)CN(C)C1=N 27747305 LDNHYOXOKFCVRO-UHFFFAOYSA-N 203.289 1.582 0 1 BDAF C[C@H]1CC[C@H]2[C@@H](C=C[C@]3(O)COC(=O)[C@]23C)C1 35904936 QSSKWTDLXGNHNM-GRLWGSQLSA-N 236.311 1.903 0 1 BDAF CC(C)c1nc(N)nc(-c2ccccc2O)n1 84757211 YKOVUPRWHICZKA-UHFFFAOYSA-N 230.271 1.950 0 1 BDAF COc1ccccc1C(=O)NC(=O)NC(C)C 299867921 QTVYMUOBVCXLFT-UHFFFAOYSA-N 236.271 1.543 0 1 BDAF CC[C@@H]1OCCC[C@H]1c1nc2c(N)ncnc2[nH]1 586908283 CGZAQMCZHKXZFT-SFYZADRCSA-N 247.302 1.608 0 1 BDAF CC(C)[C@](C)(O)c1nc2cc(=N)[nH]cc2[nH]1 586885235 APLJBHPUKMAZKL-NSHDSACASA-N 220.276 1.234 0 1 BDAF COc1cc2nc(C[C@@H](C)O)[nH]c2cc1F 586891252 NQOFEXXNUXCYBO-ZCFIWIBFSA-N 224.235 1.634 0 1 BDAF COc1cc(O)c(C(=O)c2cccnc2)c(O)c1 13334186 BNJIRLBECHADRA-UHFFFAOYSA-N 245.234 1.732 0 1 BDAF C[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccc(O)cc21 14724324 WYQWRMWMBQUYSD-KSBSHMNSSA-N 246.266 1.533 0 1 BDAF OCCCNC[C@H]1CCc2ccc(O)cc2O1 1895575 YEENTVNLGWCDRF-GFCCVEGCSA-N 237.299 1.058 0 1 BDAF COc1ccc2c(c1)CC[C@@H](N(C)CCO)C2 29556571 HGKHVESTVSKACG-CYBMUJFWSA-N 235.327 1.477 0 1 BDAF CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@@H](O)CO 100059034 MDVYIGJINBYKOM-WUHRBBMRSA-N 230.348 1.817 0 1 BDAF in-vitro COC(=O)Cn1c(=O)cnc2cc(C)c(C)cc21 26669216 SDRFVIJAUGEVHH-UHFFFAOYSA-N 246.266 1.186 0 1 BDAF Cc1ccc(C)n1Nc1ccc(N(C)C)nn1 26023961 JYKIDGOZMWJQHD-UHFFFAOYSA-N 231.303 1.836 0 1 BDAF CC(C)Cc1ccc([C@](C)(O)[C@H](C)O)oc1=O 2356520540 PUHCIPQAMDGUGT-TVQRCGJNSA-N 240.299 1.427 0 1 BDAF CC(=O)O[C@H]1[C@H]2C(C)=C[C@H](O)[C@H]1C2(C)C 2356606962 KKGXBHBDAYUXCV-ZDCRXTMVSA-N 210.273 1.511 0 1 BDAF CC(=O)Nc1ccc2c(c1)[C@@H](O)[C@@H](N)CCC2 26641628 FCXNVTCOBOKFRU-QWHCGFSZSA-N 234.299 1.342 0 1 BDAF CCCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 29546112 NXUZJMJSGGDUHI-UHFFFAOYSA-N 245.282 1.759 0 1 BDAF CCCC(=O)OCN1C=CN(C)/C1=C\N=O 38175289 HSJSYCJOADAVMO-VQHVLOKHSA-N 225.248 1.571 0 1 BDAF Cc1cnc2[nH]c(C[C@H](C)N(C)C)nc2c1 587189524 CNXXROCOUDESLK-VIFPVBQESA-N 218.304 1.759 0 1 BDAF CCCc1cc2c(O)nc(O)nc2nc1C(C)=O 587562140 ZNWFTCLHZMTHSU-UHFFFAOYSA-N 247.254 1.591 0 1 BDAF Cc1cc2nc(C[C@H](O)CC(=O)O)[nH]c2cc1C 586891571 RHHUMLWTQCOPOH-VIFPVBQESA-N 248.282 1.558 0 1 BDAF O=C(c1ccccc1)[C@@H](O)[C@H](O)c1ccccc1 13485385 QOFVVEZPQRISRL-HIFRSBDPSA-N 242.274 1.964 0 1 BDAF endogenous,in-man C/C(=C/COc1ccc(CCCO)cc1)CO 34075171 GAXDMZRXKOERED-WQLSENKSSA-N 236.311 1.929 0 1 BDAF biogenic,in-vitro Nc1nc2c(c(=O)[nH]1)N=C(Cc1ccsc1)C2 27759080 MVOPJHKCTYZHGB-UHFFFAOYSA-N 246.295 1.285 0 1 BDAF O=C(O)c1ccc2c(c1)N1C(=O)C[C@@H]1C[C@@H]2F 27208455 VFHYJAZQZSRGAA-CBAPKCEASA-N 235.214 1.904 0 1 BDAF O=C(O)CCc1cccc2c1[C@@H](O)OC2 73197678 CVZFLYWFFRQAER-NSHDSACASA-N 208.213 1.225 0 1 BDAF COC(=O)[C@H](c1ccc(N)cc1)[C@@H]1CCCCN1 89464392 RWBBMMXWHVZGGM-QWHCGFSZSA-N 248.326 1.668 0 1 BDAF CC(=O)OC[C@@H](C)NC(=O)/C=C/c1ccccc1 653808124 PVXYWEVZHUWJKR-ANYFNZRUSA-N 247.294 1.768 0 1 BDAF CC1(C)OC(=O)C[C@@H]1c1nc2cnccc2[nH]1 586906469 DMIHWRNRRKRIRU-SSDOTTSWSA-N 231.255 1.767 0 1 BDAF COc1cc2c(cc1Cl)C(=O)CC(=O)O2 957602580 MCETXEZGDQEJRH-UHFFFAOYSA-N 226.615 1.840 0 1 BDAF CC1=CCc2cc(C(=O)O)cc(O)c2OC1 13461592 XKYLCMPTBATNMO-UHFFFAOYSA-N 220.224 1.972 0 1 BDAF COc1cccc2nc(N)n(CCCN(C)C)c12 13675169 UPNACDYVUYTPCI-UHFFFAOYSA-N 248.330 1.579 0 1 BDAF CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2 13779933 JZTYZCGIRWVERO-YPMHNXCESA-N 247.298 1.407 0 1 BDAF C[C@@H]1C(=O)C=C2C=C3[C@H](O)C(C)(C)C[C@@]3(O)[C@]21C 15060366 XZUGRIKTANFBQL-QATIJOQPSA-N 248.322 1.600 0 1 BDAF C1CC(N2C[C@H]3[C@H]4CC[C@H]([C@H]3C2)[C@@H]2C[C@@H]42)CCN1 169326463 MDQXDFFCCMQKGF-OJFNHCPVSA-N 246.398 1.962 0 1 BDAF C[C@]12CCCC=C1c1c(nc[nH]c1=O)O2 103252089 CMNCRHHVILVVIP-NSHDSACASA-N 204.229 1.488 0 1 BDAF CN(C)[C@@]1(C)c2ccccc2CC[C@@H]1O 28767299 REJRDHJDTBJXPI-STQMWFEESA-N 205.301 1.771 0 1 BDAF CO[C@@]1(C)Cc2cc(O)c(C)c(O)c2C(=O)O1 2356796827 NNQXUIIMQDRQFN-GFCCVEGCSA-N 238.239 1.482 0 1 BDAF CC1=C(C(=O)O)[C@@H](c2cccc(O)c2)NC(=O)N1 73310049 USZDHKPXXBJSKZ-SNVBAGLBSA-N 248.238 1.105 0 1 BDAF CC(C)C[C@@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@H]12 49036575 ZNSMRESAJQMQFB-OOZYFLPDSA-N 244.302 1.522 0 1 BDAF C[C@H](CO)[C@@H]1CCC2=C(C1)[C@H](C)[C@@H](O)[C@H](O)C2 238730892 FENBJPJEJMTESB-ZBWZXZMXSA-N 240.343 1.473 0 1 BDAF c1c2c(cc3[nH]c([C@@H]4CCOC4)nc13)OCO2 586911332 HBHTXLOICSKYRI-SSDOTTSWSA-N 232.239 1.796 0 1 BDAF COC(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2n1 586916826 GDEMLDJUOGLWPQ-YLWLKBPMSA-N 233.227 1.204 0 1 BDAF OC[C@@H](O)c1cc2c(F)cccc2cn1 1857606367 AJLCPQRKDGMUIK-LLVKDONJSA-N 207.204 1.400 0 1 BDAF CC(C)[C@@H]1Cn2c(=O)[nH]c3cccc(c32)CN1 5963207 GYSYFNJXIQHFGL-NSHDSACASA-N 231.299 1.457 0 1 BDAF COc1cc(CC(=O)O)c(C(C)=O)c(OC)c1 13306200 OGPFVADTZNLDMH-UHFFFAOYSA-N 238.239 1.534 0 1 BDAF CCCC=CC=CC=C[C@@H]1OCC[C@@H](O)[C@@H]1O 2356334183 AVLDYOYSUDIRTQ-RDBSUJKOSA-N 238.327 1.966 0 1 BDAF CC[C@H](C)C(NC(=O)[C@H](N)CC(C)C)=C(O)O 69487324 YMUUTOVKCFURHD-DTWKUNHWSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro O=C(O)CCCC=CCC=CC(O)O 2356875625 ZSGBSQDVTIZIJR-UHFFFAOYSA-N 200.234 1.055 0 1 BDAF CC(=O)Cc1cc(O)cc2oc(CO)cc(=O)c12 12153615 IJAJRHZKYVCLQY-UHFFFAOYSA-N 248.234 1.122 0 1 BDAF biogenic C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3=O 34558687 OPWFBJMCPAILTJ-XXFSISAASA-N 221.300 1.468 0 1 BDAF biogenic,in-vitro CCC[C@@H](C(N)=O)N1C[C@H](CCC)CC1=O 33966584 HAZDGRIPRJYBOR-ZJUUUORDSA-N 226.320 1.289 0 1 BDAF CCNc1nc(N2CCCC2)ncc1C 82212685 YQVZTPMYCOSANO-UHFFFAOYSA-N 206.293 1.817 0 1 BDAF CN1CCCC[C@H](NC(=O)c2ccccc2)C1=O 199262023 SGMMPTHCKATSJY-LBPRGKRZSA-N 246.310 1.427 0 3 BDAF O=C1OC[C@@H]2[C@@H](c3ccc(O)cc3)OC[C@H]12 238788663 MKDZWZUILDTUBG-GARJFASQSA-N 220.224 1.253 0 1 BDAF CCc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2 96908041 HXKWNDDYELCXPF-GFCCVEGCSA-N 230.311 1.219 0 1 BDAF CCNCCCCCCN(CC)[N+](=O)NO 377600561 YBSSQVYWCYIWIC-UHFFFAOYSA-N 233.336 1.066 0 1 BDAF COCC(=O)Cc1nc2ccc(Cl)nc2[nH]1 587563530 SSRQOBOFTKYHPX-UHFFFAOYSA-N 239.662 1.369 0 1 BDAF O=c1[nH]c(Nc2ccc(O)cc2)nc2[nH]cnc12 13602976 UCRYOFLEQOTQFN-UHFFFAOYSA-N 243.226 1.095 0 1 BDAF [C-]#[N+]c1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)o1 169711284 ILBHGBTWZRVMPE-AOOOYVTPSA-N 245.282 1.512 0 1 BDAF COc1ccc(-n2cc(O)c(=O)cc2C)cc1 1857611397 YFRNDYHCLKFYIO-UHFFFAOYSA-N 231.251 1.860 0 1 BDAF CCN(CC)c1cc2nonc2c2nonc12 171534 WQFNRBDWQHRFGJ-UHFFFAOYSA-N 233.231 1.605 0 3 BDAF COC(=O)Nc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100011393 VEMSBPBTPDEDKU-DCAQKATOSA-N 247.298 1.868 0 1 BDAF N=CNC(Cc1ccc(O)cc1)=C(O)O 100389361 KGBCESQWPIKWIN-UHFFFAOYSA-N 208.217 1.416 0 1 BDAF endogenous,in-vitro O=c1c2c(nc3n1CCCC3)CCCC2 29332165 QXWQPROQZDHELH-UHFFFAOYSA-N 204.273 1.458 0 1 BDAF Cc1cc(C)c2c(c1)[C@]1(CCO2)NC(=O)NC1=O 26488229 BYFIQXGIDZTPHX-ZDUSSCGKSA-N 246.266 1.121 0 1 BDAF CC(=O)Cc1cc(O)c2c(=O)cc(CO)oc2c1 2356627206 ZZAPILXTOLNNMU-UHFFFAOYSA-N 248.234 1.122 0 1 BDAF CC(=O)OC[C@H]1Cc2ncccc2CO1 2356795997 MRPBTTJFRMDPEA-SNVBAGLBSA-N 207.229 1.086 0 1 BDAF CNc1cc(C)nc([C@H]2CCCN2C(C)=O)n1 72187786 ITBALBKMEMNYGT-SNVBAGLBSA-N 234.303 1.510 0 1 BDAF CN(C)c1ncnc2[nH]cc(-c3cnn(C)c3)c12 224877183 FOOIQIOXWVFTPW-UHFFFAOYSA-N 242.286 1.424 0 1 BDAF COc1cccc(C2=C[C@@H](C(=O)O)ON2)c1 958574806 KLJKQJUEBUCOKX-JTQLQIEISA-N 221.212 1.024 0 1 BDAF C=CC[C@@H]1C(=O)NC(=S)N[C@H]1CCC 215942266 JRWVBDKWTCHFFD-YUMQZZPRSA-N 212.318 1.352 0 1 BDAF CCNc1cc(C)nc(NCCN(C)C)n1 1772622497 DPRAGFWPHVGUPL-UHFFFAOYSA-N 223.324 1.190 0 1 BDAF CCCCCC(=O)NCCCCCNC(C)=O 2356325406 OSKSPFIGMVUPGV-UHFFFAOYSA-N 242.363 1.989 0 1 BDAF NC(=O)n1ccc2ccc(-c3ccc[nH]3)nc21 103236245 PQZCWXAMROTGOU-UHFFFAOYSA-N 226.239 1.958 0 1 BDAF Oc1ccc2c(c1)CCC[C@]21CCNC1 27722587 XEPRDKLAPMLZPJ-CYBMUJFWSA-N 203.285 1.960 0 1 BDAF CSCCCN[C@H]1CCc2n[nH]cc2C1 26466489 QUJDNNNGGPPYGI-JTQLQIEISA-N 225.361 1.610 0 1 BDAF Cc1c(C=O)oc2c(C(N)=O)c(O)cc(O)c12 96933632 YXOKXDSZKRUPAZ-UHFFFAOYSA-N 235.195 1.064 0 1 BDAF CN1CCN(C2=C[S@](=O)c3ccccc32)CC1 253678288 QCTUMUYQNMXGIN-KRWDZBQOSA-N 248.351 1.354 0 1 BDAF CC(C)Cc1ccc(=N)n(CCCC(=O)O)n1 377453247 UCCNSULAOQHHTJ-UHFFFAOYSA-N 237.303 1.426 0 1 BDAF CN[C@@H](c1cccnc1)c1nc2cnncc2[nH]1 587223579 CLUFPWMLZPFCTH-NSHDSACASA-N 240.270 1.057 0 1 BDAF C[C@@H]1O[C@H]1c1nc2c(S)nc(S)nc2[nH]1 586916801 DTQOHZDUMYGTDC-ZAFYKAAXSA-N 240.313 1.390 0 1 BDAF CC1(C)OC(=O)NC[C@@H]1[C@H]1CC[C@@H](N)CC1 957719814 QTYDXIYEWDAGDB-KXUCPTDWSA-N 226.320 1.639 0 1 BDAF C1CN[C@@H]2C3C[C@@H]4CC(C[C@@H](C3)C4)[C@@H]2N1 1857538253 KDWLOBWZMBGDIT-OGQVMBCLSA-N 206.333 1.373 0 1 BDAF Cc1nc2[nH]c(=O)n(C)c2cc1-c1ccncc1 13733718 YFUINMBZGSBPKF-UHFFFAOYSA-N 240.266 1.632 0 1 BDAF CCOc1c(Nc2ccccc2)cnn(C)c1=O 169336458 ZDHBMGFJTRYUPG-UHFFFAOYSA-N 245.282 1.923 0 1 BDAF O=C1N[C@H](c2ccc(O)cc2)[C@H]2CC[C@H]1C2 103012228 FCNHGISFSWEVED-JBLDHEPKSA-N 217.268 1.979 0 1 BDAF Cc1nnc([S@@](=O)Cc2ccccc2)o1 26647470 LQTWNAOBVBREGZ-OAHLLOKOSA-N 222.269 1.686 0 1 BDAF O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 28705278 GCWIICJLIHIUNY-WDEREUQCSA-N 219.240 1.659 0 1 BDAF Clc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2 27980036 PVLSWBBUOGCWER-JTQLQIEISA-N 238.674 1.482 0 1 BDAF COc1ccc(C2=NO[C@H](C(C)=O)C2)cc1OC 82153031 UTCDHHGETQGLJD-LBPRGKRZSA-N 249.266 1.786 0 1 BDAF C[C@@H]1Cc2[nH]c(-c3ccncc3)cc2C(=O)N1 40980488 LGYXUGLGEXIVHX-MRVPVSSYSA-N 227.267 1.751 0 1 BDAF BrC1=NO[C@@H]2[C@@H]1C[C@@H]1CC[C@H]2N1 194917679 JVMOFQGPXYZTAZ-VWDOSNQTSA-N 231.093 1.234 0 1 BDAF COc1cccc2c1OCC(=O)N1N=C(C)C[C@@H]21 95582187 BOSKSAXLPWCOTQ-JTQLQIEISA-N 246.266 1.737 0 1 BDAF COCCn1c(O)c2cccnc2nc1=S 253497253 XCRHSHQXDQLWRV-UHFFFAOYSA-N 237.284 1.513 0 3 BDAF Cc1cc(N)c2cccc(C(N)=O)c2n1 473086134 AXVZSVDJWIROMR-UHFFFAOYSA-N 201.229 1.224 0 1 BDAF Cc1nc(N2CCOCC2)c(C)c(C)c1O 143911545 GLPOPXIQWCQMKL-UHFFFAOYSA-N 222.288 1.549 0 1 BDAF Oc1cccc2nc(C3(O)CCOCC3)[nH]c12 586913523 MRUJWSAZBRFPTJ-UHFFFAOYSA-N 234.255 1.267 0 1 BDAF CCOC(=O)c1ccc2nc(C[C@H](C)O)[nH]c2c1 586888846 DDYSJIUOJBXNQS-QMMMGPOBSA-N 248.282 1.663 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(C)nccc2[nH]1 587235613 OWQODNJEBRMLBL-HTQZYQBOSA-N 230.271 1.116 0 1 BDAF C[C@@]1(C(=O)O)C=C(c2cccc(F)c2)NO1 957650955 RBCNMMNHICBZPF-NSHDSACASA-N 223.203 1.545 0 1 BDAF C=C1C=C(C)N2C(=N1)NN=C2[C@@H](N)CC(C)C 958003427 VDTISUUPQWDVRI-JTQLQIEISA-N 233.319 1.366 0 1 BDAF Oc1cc(NCCc2ccccc2F)nc(O)n1 1857550977 ZIUVZHVNARUGKQ-UHFFFAOYSA-N 249.245 1.682 0 1 BDAF CCOC(=O)[C@@H]1[C@@H](C)[N@]1Cc1ccccc1 1857575444 QTTGHNQPTOLCIM-OSMZGAPFSA-N 219.284 1.822 0 1 BDAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2CC[C@@]1(C)C2(C)C 14860417 QRRSWTCVSAQEPQ-UXCLJVHYSA-N 212.289 1.735 0 1 BDAF endogenous,in-man COc1cc([C@H]2CC(=O)O[C@H]2C)ccc1O 66112432 XHYNCDRUCNAFEB-CBAPKCEASA-N 222.240 1.820 0 1 BDAF O=c1c2c(Cl)cc(Cl)cc2nc(O)n1O 26394880 MVMRFDFKPNDLQJ-UHFFFAOYSA-N 247.037 1.646 0 1 BDAF in-vivo C[C@@H]1C[C@]2(CCCCN3C(=O)CC[C@@H]32)OC1=O 2356526549 BNTLJWHMOCJBCZ-BREBYQMCSA-N 237.299 1.483 0 1 BDAF Cc1ncc([C@@H]2CN3CC[C@@H]2C3)nc1C 26826914 PMZINWVPTQJZLT-GHMZBOCLSA-N 203.289 1.513 0 1 BDAF C[C@H]1CN=C(N(C)C)N1CCc1ccc(F)cc1 36386718 UNCHLGOBGJEYDC-NSHDSACASA-N 249.333 1.990 0 3 BDAF O=C1C[C@]2(CO1)CSC(=S)N2C1CC1 71341989 FHDNWUCQKMIRQL-VIFPVBQESA-N 229.326 1.168 0 1 BDAF COc1cc(O)c2c(c1)O[C@@](C)(O)CC2=O 144415684 ZZCQGUGZJOVBQE-LLVKDONJSA-N 224.212 1.075 0 1 BDAF CC(C)OCc1noc([C@H]2CCCOC2)n1 95396905 ROKRXVSXLLMCHI-VIFPVBQESA-N 226.276 1.889 0 1 BDAF C[C@H]1C[C@]2(OC1=O)C(=O)Nc1ccccc12 653901774 NXJLQXQTGLPHPK-JVXZTZIISA-N 217.224 1.417 0 1 BDAF CC(C)[C@@](C)(O)c1nc2nc(Cl)c[nH]c-2n1 586885967 DNJYMNNPVUNUIQ-SNVBAGLBSA-N 240.694 1.821 0 1 BDAF Cc1ncsc1CCc1nc2cncnc2[nH]1 587028586 WQOHXUZYZXIVFN-UHFFFAOYSA-N 245.311 1.903 0 1 BDAF CC1=Cc2nc3nc(O)nc(O)c3cc2CC1 587562370 YGVPFZMBFKVIRM-UHFFFAOYSA-N 229.239 1.786 0 1 BDAF COC[C@H]1CN(c2ccccc2)N(C)C1=O 13821641 CPAGEAVCAJKPAB-SNVBAGLBSA-N 220.272 1.143 0 1 BDAF CN1CNc2c(NC3CCCC3)ncnc21 169717563 YXUNGHZSKILUCE-UHFFFAOYSA-N 219.292 1.650 0 1 BDAF N=C1NCCCN1Cc1ccc(Cl)nc1 8835 DBYCTPQLPKSOCZ-UHFFFAOYSA-N 224.695 1.465 0 1 BDAF Cc1ccc([C@]2(CO)COC(C)(C)O2)c(O)c1 2356430750 PLNWGQHTSFMIJY-ZDUSSCGKSA-N 238.283 1.671 0 1 BDAF CCC[C@@H](O)CC=C[C@H](O)CCCC(=O)O 2356392562 GQSGRFRXNNYHRR-MNOVXSKESA-N 230.304 1.710 0 1 BDAF COc1cc(Cl)cc(O)c(=O)c1OC 6403468 AYKRMZIQYCEBJN-UHFFFAOYSA-N 216.620 1.423 0 1 BDAF CCC1=Nc2c(C)nn(C)c2C2=N[C@@H](C)CN12 100919762 KEPDTSPQAAEBIC-ZETCQYMHSA-N 231.303 1.633 0 1 BDAF COc1cc(C(C)=O)c(C(=O)C[C@@H](C)O)o1 2356518516 SRPQMAMCLJLGNB-ZCFIWIBFSA-N 226.228 1.444 0 1 BDAF Cc1cc(=O)c2c(O)cc(O)c(CCO)c2o1 2356615755 JRTJSAREFCDFSQ-UHFFFAOYSA-N 236.223 1.047 0 1 BDAF CCCC[S@@](=O)CC(=O)C(F)(F)F 29130204 MFTBLUCHUFLEGX-ZDUSSCGKSA-N 216.224 1.667 0 1 BDAF in-vivo O=C(Oc1ccsc1)c1cccc(=O)[nH]1 28969118 NZJFWCGEQFWBKH-UHFFFAOYSA-N 221.237 1.656 0 1 BDAF CN1C(=O)[C@@H]2CCCN2[C@@H](c2ccccc2)C1=O 73140956 FQXHHRNMZHHXIA-RYUDHWBXSA-N 244.294 1.191 0 1 BDAF Oc1ncnc2c(-c3cscn3)nccc12 263620826 OBJLYJZXQQXIFV-UHFFFAOYSA-N 230.252 1.854 0 1 BDAF in-vitro COCCN1CCC[C@](C)(c2cc(O)[nH]n2)C1 299850792 OWKJOFVSFIPVOP-LBPRGKRZSA-N 239.319 1.115 0 1 BDAF CN1C=CN(COC(=O)C(C)(C)C)C1=CN=O 1857539381 UQCFJTQYOIDFJB-UHFFFAOYSA-N 239.275 1.817 0 1 BDAF O=[S@]1CCn2cc(-c3ccc(O)cc3)nc21 216041919 NMXAEISGUNNZIP-INIZCTEOSA-N 234.280 1.377 0 1 BDAF CSCC[C@@H](N)[C@H](N)CCCCCC(=O)O 103179656 KLFXTALZTXODGV-NXEZZACHSA-N 248.392 1.429 0 1 BDAF CC(C)(C)NC[C@@H](O)COC(=O)C1CCCC1 25969584 RRXHKQAXHKVXSZ-LLVKDONJSA-N 243.347 1.469 0 1 BDAF CCOC(=O)[C@@H](Cc1ccccc1)NO 1574124 DOWCFKBMOYLJLD-SNVBAGLBSA-N 209.245 1.140 0 1 BDAF biogenic O=C(O)c1nnsc1Nc1ccccc1 38842706 VDYWARQOMNLZJT-UHFFFAOYSA-N 221.241 1.980 0 1 BDAF C[C@H]1N[C@@H](C(N)=O)Cc2c1[nH]c1ccccc21 84602331 XWYMFHZVMLAUFW-RDDDGLTNSA-N 229.283 1.229 0 1 BDAF CCCOC[C@H](N)C(=O)NCc1ccccc1 95559156 RYSQWWYAZAJIIQ-LBPRGKRZSA-N 236.315 1.057 0 1 BDAF CN(C)C(=O)N[C@H]1CCc2cc(O)ccc2C1 653747452 XNDCARDVIREOCF-NSHDSACASA-N 234.299 1.521 0 1 BDAF CC(C)(CC(=O)O)Cc1nc2c(N)ccnc2[nH]1 587955160 GOHCBXBXDGOQMU-UHFFFAOYSA-N 248.286 1.584 0 1 BDAF CC(C)[C@@](C)(O)c1nc2c(N)ccnc2[nH]1 586889370 MXVZDXZACOMVRP-LLVKDONJSA-N 220.276 1.404 0 1 BDAF CCNC(=O)Nc1nc2c(s1)NC(=O)CC2 1772618421 CZVDESSOHVMROV-UHFFFAOYSA-N 240.288 1.169 0 1 BDAF S=c1[nH]nc(Cc2n[nH]c(=S)o2)o1 13532567 FIBRGBFKOVAXHJ-UHFFFAOYSA-N 216.247 1.369 0 1 BDAF in-vivo O=c1cc(NCCCc2ccccc2)[nH]c(=O)[nH]1 1750556 XASHPCCKJMJMII-UHFFFAOYSA-N 245.282 1.108 0 1 BDAF Cn1cccc1[C@H]1NC(=O)c2cccnc2N1 25971359 WRIBPOADDRAGGO-LLVKDONJSA-N 228.255 1.274 0 1 BDAF Oc1ccc2c(c1)N1CCN(CC3CC3)[C@H](C2)C1 27844642 WXUJLEKWGFRUKZ-CYBMUJFWSA-N 244.338 1.849 0 1 BDAF C=c1c2c(c(=C)c3ccccc13)O[C@H](C(C)=O)C2 2356735052 RYCZNEPXCIFAOQ-HNNXBMFYSA-N 238.286 1.553 0 1 BDAF NC(=O)c1c(N)oc2ccc(Cl)cc2c1=O 34237179 VPBZUJWYCLCZIH-UHFFFAOYSA-N 238.630 1.128 0 1 BDAF CC[C@H](C)/C=C/C=C/C(=O)OC[C@H](O)CO 34348854 NOGDBKGCSWHQHI-SXAAAOJCSA-N 228.288 1.041 0 1 BDAF Cc1nc2nc(O)nc(O)c2cc1C(C)C 587562063 XSAMKBFCLKLWQX-UHFFFAOYSA-N 219.244 1.868 0 1 BDAF NCCOc1cc(COc2ccccc2)on1 1857533743 DJYJVNKDFOWIRS-UHFFFAOYSA-N 234.255 1.591 0 1 BDAF NS(=O)(=O)OCCCCCc1ccccc1 12466572 RHYDNIOXINWJBU-UHFFFAOYSA-N 243.328 1.620 0 3 BDAF COc1cc(C(=O)O)c(OC)cc1C[C@H](C)N 25983761 FRWTXPXOPHGXDE-ZETCQYMHSA-N 239.271 1.292 0 1 BDAF N[C@H]1C[C@@H](C(=O)O)CC1=C(Cl)Cl 28877454 YZOVIXLTCDRNFT-UCORVYFPSA-N 210.060 1.498 0 1 BDAF Nc1c2c(nc3ccccc13)C[S@](=O)C[C@H]2O 28968501 RAKAVTDAVDGRRW-BMLIUANNSA-N 248.307 1.113 0 1 BDAF COc1cccc([C@]23C[C@H]2CN(C)C3)c1 27550309 AQHWIKMKNJOKOW-WCQYABFASA-N 203.285 1.898 0 1 BDAF CO[C@@H]1C=CC[C@@]2(C1)NCC[C@H]1COC(=O)C=C12 2356688007 IIKZSHPQUJKBQV-WDMOLILDSA-N 249.310 1.183 0 1 BDAF Cc1cc(NOc2ccccc2)n2ncnc2n1 71295655 WEPBGXVZVCLJHO-UHFFFAOYSA-N 241.254 1.839 0 1 BDAF C[C@]1(CCc2ccc(O)cc2)CC(=O)CC(=O)O1 35013098 ZCFYUROSPGFDAV-AWEZNQCLSA-N 248.278 1.990 0 1 BDAF C=C1NN(C)C(=O)N1c1ccc(OC)cc1 36380770 XDXCAAKRRROYIC-UHFFFAOYSA-N 219.244 1.543 0 1 BDAF COC(=O)Cc1cc(O)cc(OC)c1C(C)=O 35050056 DMZMAZUKRWSZCB-UHFFFAOYSA-N 238.239 1.319 0 1 BDAF CCC[C@@H](C[PH](O)(O)C(C)=N)C(=O)O 77870662 YMBNBDWDGZFLIY-ZETCQYMHSA-N 223.209 1.049 0 1 BDAF CC(C)[C@@H](c1nc2cnncc2[nH]1)N(C)C 587199155 XPRVTVCPXYSLIO-JTQLQIEISA-N 219.292 1.612 0 1 BDAF N[C@@]1(c2nc3ccnc(Cl)c3[nH]2)CCOC1 587246226 DXUCJZZOBDGDFJ-JTQLQIEISA-N 238.678 1.186 0 1 BDAF C[C@@]1(CO)NCCc2cc(Cl)ccc21 963381643 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248.286 1.035 0 1 BDAF Cc1cncc2nc(CC3OCCO3)[nH]c12 586908703 QKFKASIQNVYFSH-UHFFFAOYSA-N 219.244 1.182 0 1 BDAF OC[C@H](O)c1cc2c3c(cccc3n1)CC2 587215662 LIIWXWGOOPASGJ-LBPRGKRZSA-N 215.252 1.359 0 1 BDAF Cc1c(F)ccc2nc(C[C@H](C)O)[nH]c12 586891206 NLULAYWZJZZHTB-LURJTMIESA-N 208.236 1.934 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](C1CC1)C3 587560895 BHJVIAHRYCODEU-SSDOTTSWSA-N 229.239 1.486 0 1 BDAF Nc1ncccc1Cc1nc2cnccc2[nH]1 587253181 BTRIJRLMBWRDNJ-UHFFFAOYSA-N 225.255 1.526 0 1 BDAF CC(=O)N1C[C@H]2Nc3ccccc3[C@@H]2C[C@@H]1CO 5498701 LBSAJVDAJJQVTR-SCDSUCTJSA-N 246.310 1.177 0 1 BDAF CC(=O)Nc1cccc2c1C(=O)c1c(C)n[nH]c1-2 12354775 DJUSGPARNRYMRH-UHFFFAOYSA-N 241.250 1.888 0 1 BDAF Clc1cc(N2C[C@@H]3CC[C@@H](C2)N3)ncn1 101350500 YWCGQAFDWUNNAA-YUMQZZPRSA-N 224.695 1.071 0 1 BDAF COc1ccc(/C=C/NC(C)=O)c(OC)c1 28705411 ZGVHCFQVGZVXLI-VOTSOKGWSA-N 221.256 1.811 0 1 BDAF CN1C[C@H]2ON=C(Cc3ccccc3)[C@H]2C1 73162909 ZECZRVNWNGEBDL-DGCLKSJQSA-N 216.284 1.546 0 1 BDAF Cc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 71296373 JZOJBOMGNJTZMY-UHFFFAOYSA-N 240.270 1.493 0 1 BDAF Cc1ccc2c(c1)[C@]1(C)O[C@H](C[C@@H](N)[C@H]1O)O2 195511652 SYHZFEIFEYPYGB-JHEVNIALSA-N 235.283 1.037 0 1 BDAF Cn1nc(-c2nc(CO)co2)c2ccccc21 82154601 YQASOAVRRZXFSW-UHFFFAOYSA-N 229.239 1.721 0 1 BDAF CNC(=O)Oc1cccc([Si](C)(C)C)c1 195518987 DBYWVEJEFFMIET-UHFFFAOYSA-N 223.348 1.950 0 1 BDAF C[C@H](O)CC[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C 238785687 QKVSBEFUISYFKH-HTFCKZLJSA-N 230.348 1.551 0 1 BDAF C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1 98207783 OEWIJBYSGPNZTD-KOLCDFICSA-N 213.321 1.482 0 1 BDAF in-vitro Cl[Sn-](Cl)Cl 256056022 HCWFRUHIOMLJCH-UHFFFAOYSA-K 225.070 1.688 0 1 BDAF in-vitro N=c1[nH]cc2nc(-c3ncccc3Cl)nc-2[nH]1 587064461 AZMNIKCEKDXDSR-UHFFFAOYSA-N 246.661 1.432 0 1 BDAF NCCOCc1nc2c(F)cnc(Cl)c2[nH]1 587245421 RFDSKYOXUKUBIU-UHFFFAOYSA-N 244.657 1.226 0 1 BDAF Cc1cc(C(F)(F)F)n(CC[C@H](N)N=O)n1 957619746 IWPZXFGUIGOINR-SSDOTTSWSA-N 236.197 1.652 0 1 BDAF COc1ccc2cccc(CCNC(N)=O)c2n1 1772620779 ZFPXBJGICVBWDV-UHFFFAOYSA-N 245.282 1.454 0 1 BDAF CC1=C/C(=C\CCCN2CCCC2=O)OC1=O 14636752 AEEIFNXEUWFZED-VZUCSPMQSA-N 235.283 1.776 0 1 BDAF endogenous,in-man O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccnc1 18062296 FRJLMKLXPWNZOS-CDJYRKNRSA-N 240.262 1.393 0 1 BDAF O=C(O)[C@H]1C[C@@H]2[C@H]3C[C@H]([C@H](C(=O)O)C3)[C@@H]2C1 169361608 RKLMSTQEVORNHJ-AZDAQJLHSA-N 224.256 1.454 0 1 BDAF O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@@H]2CCCCN12 518471 YQMWQSMYVPLYDI-CRWXNKLISA-N 248.370 1.872 0 1 BDAF COC(=O)C1=C(c2ccccc2)[C@@H]2CC[C@H]1N2 28825718 ZXTICJSOBQXOSW-WDEREUQCSA-N 229.279 1.747 0 1 BDAF COc1ccc(OC)c2c1C[C@@H]1[C@@H]2[C@@H]1N 100704362 JZCLEJOFDDWFDL-VSYUYLJXSA-N 205.257 1.301 0 1 BDAF NC1=C(c2ccc(N)cc2)C=C[C@H]2CCCN12 2356875384 ZPOFRFWWFZPSLW-GFCCVEGCSA-N 227.311 1.930 0 1 BDAF OC1(c2nc3ccccc3[nH]2)CCOCC1 586913113 IJJFPCVYJPBAOU-UHFFFAOYSA-N 218.256 1.561 0 1 BDAF Nc1c(CCC(=O)O)[nH]c2cc(F)ccc12 587635381 GQSDKPGTUHFLGP-UHFFFAOYSA-N 222.219 1.906 0 1 BDAF C/C=C/c1ccc2c(O)nc(O)nc2n1 587561909 WGEGTXGULGEBHE-NSCUHMNNSA-N 203.201 1.469 0 1 BDAF COc1ccc2nc(CC3OCCO3)[nH]c2c1 586908836 SFFZMPYXMAKGLH-UHFFFAOYSA-N 234.255 1.487 0 1 BDAF C=C1C=C(C)n2ncc([C@H](N)N=O)c2N1 958004500 GHCDMTQQMXTSFJ-MRVPVSSYSA-N 205.221 1.407 0 1 BDAF CCCN1C(=O)c2cc(OC)cc(OC)c2C1=O 1772612205 TTZAVPQUVXUPQG-UHFFFAOYSA-N 249.266 1.710 0 1 BDAF CCC(=O)Cc1c(OC)cc(=O)oc1C 1857587262 AHVILCCYCWMTDY-UHFFFAOYSA-N 210.229 1.478 0 1 BDAF NCc1cc(Oc2cccc3n[nH]cc23)ncn1 1857600310 ZYTWWQCGIVUSOU-UHFFFAOYSA-N 241.254 1.604 0 1 BDAF COc1cc(O)c2c(c1)[C@H](O)c1cocc1C2=O 13335500 BWTAISFXNZMODM-LBPRGKRZSA-N 246.218 1.620 0 1 BDAF Cc1cc(-c2ccccc2)nc(S(C)(=O)=O)n1 1512133 XCUSWLFCHWZTEX-UHFFFAOYSA-N 248.307 1.856 0 1 BDAF CC[C@H](C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C 2356331407 ISEGEIWRXCOCGD-VSSNEEPJSA-N 241.331 1.172 0 1 BDAF COc1ccc2c(c1)CCCc1nncn1-2 103220254 FJHXLWQHAXDPBD-UHFFFAOYSA-N 215.256 1.765 0 1 BDAF CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O 2356740543 RAFOHKSPUDGZPR-UHFFFAOYSA-N 224.260 1.105 0 1 BDAF CN(C)CCOC(=S)Nc1ccccc1 39414243 YVHAYOPUPWBBPU-UHFFFAOYSA-N 224.329 1.962 0 1 BDAF Cn1c(C(=O)O)cc2c(=O)[nH]c3ccccc3c21 34858127 OIMGKZGQVJDREI-UHFFFAOYSA-N 242.234 1.718 0 1 BDAF COc1cc(C(C)=O)c2c(c1OC)OCO2 238782781 DBOBHAFGEZXWTC-UHFFFAOYSA-N 224.212 1.635 0 1 BDAF COC(=O)/C=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 299806849 YXWQILFVBAISMA-HEVKQBQBSA-N 222.284 1.513 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cccc(C(=O)O)c2[nH]1 586917942 YTAVSGREGCPJPX-SSDLBLMSSA-N 218.212 1.721 0 1 BDAF Cc1cnc2nc(-c3ncc(N)cn3)[nH]c2c1 587252258 BFBFPAYJRQINQV-UHFFFAOYSA-N 226.243 1.306 0 1 BDAF CN1C(=O)C[C@@H]2CN[C@@](C)(CF)c3cccc1c32 963033171 QBWLNYKVRZRLOX-OTYXRUKQSA-N 248.301 1.925 0 1 BDAF CC(C)N1CCN(c2cccccc2=O)CC1 27982880 JIIZTIIDZUULON-UHFFFAOYSA-N 232.327 1.577 0 1 BDAF COc1cc(C(=O)[C@H]2COC(=O)C2)ccc1O 2356396949 BAEKTSLMMYCEGZ-MRVPVSSYSA-N 236.223 1.147 0 1 BDAF CN1CCN2C(=O)N(c3ccccc3)C[C@@H]2C1 2356689618 QEXYMFPVNXMCNM-LBPRGKRZSA-N 231.299 1.243 0 1 BDAF O=C1C=C(CSC(=S)N2CCCC2)CO1 71341810 WWQJCYVWCYUVCU-UHFFFAOYSA-N 243.353 1.584 0 1 BDAF O=C1CCC/C(=C\I)O1 84741240 YQGMNMUVLYPHNX-SNAWJCMRSA-N 238.024 1.990 0 1 BDAF CC(C)=CC(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2C 238741094 QZYYERCILYTPQO-WISYIIOYSA-N 239.315 1.092 0 1 BDAF O=C1NN=N/C1=C(/O)NCc1ccccc1 377842908 HIECHVWQDPJCKT-CMDGGOBGSA-N 218.216 1.000 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cnncc2[nH]1 586886685 GNDOZIYSJDZWGI-SNVBAGLBSA-N 206.249 1.216 0 1 BDAF N=c1[nH]cc2nc(C3=CCCC3)nc-2[nH]1 586883506 KMIXTTHXURPXPW-UHFFFAOYSA-N 201.233 1.284 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc(N)c(N)cc2[nH]1 586916833 GKZVRQYNKDYBPH-AJAUBTJJSA-N 204.233 1.187 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cccc(O)c2[nH]1 587125666 TYSQDLLQDZTOGE-YLWLKBPMSA-N 209.224 1.626 0 1 BDAF Cc1cc(C)cc(C[C@H]2CNC(=N)NC2=N)c1 13757850 YGKDNGJMFQUDQL-NSHDSACASA-N 230.315 1.567 0 1 BDAF CCN1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 169309667 PDGVEKQRRLWLAS-MCIONIFRSA-N 220.360 1.836 0 1 BDAF COc1ccc(-n2c(O)c3n(c2=O)CCC3)cc1 169688522 UZWNAQRIDRYNCV-UHFFFAOYSA-N 246.266 1.299 0 1 BDAF CC[C@@H](C(N)=O)N1C[C@H](CC(C)(C)C)CC1=O 13559057 OAWBNDBXEGMTMK-UWVGGRQHSA-N 240.347 1.535 0 1 BDAF Clc1cncc([C@@H]2CN3CC[C@@H]2C3)n1 26828420 GRACSQDYAOQXAC-HTQZYQBOSA-N 209.680 1.549 0 1 BDAF C[C@@]12CC[C@@H]([C@@H](O)C1)[C@@](C)(CCO)O2 2356564474 QEVHRHVVLZRJJU-UKKRHICBSA-N 200.278 1.077 0 1 BDAF C[C@H](O)CCCCC[C@@H](C=CC(=O)O)CO 2356792718 KBWXASVSLITUCI-QWRGUYRKSA-N 230.304 1.567 0 1 BDAF c1cc(C2=NO[C@H](CN3CCOCC3)C2)co1 66075247 VONAFZDQAJKMMO-NSHDSACASA-N 236.271 1.105 0 1 BDAF OC[C@@H](O)c1nccc2c1[nH]c1ccccc12 1911577279 UWUIDJUETCWQJT-LLVKDONJSA-N 228.251 1.742 0 1 BDAF COc1ccc([C@@H]2CC(=O)CC(=O)N2)cc1OC 40828338 PLXAXZXLABPQBV-JTQLQIEISA-N 249.266 1.224 0 1 BDAF C[C@@H](CCOC(=O)N1CCC1(C)C)N(C)C 40421546 QLPIWKCAQGXORE-JTQLQIEISA-N 228.336 1.948 0 1 BDAF CCO[C@H](CC)[C@]1(O)OC(=O)C(C)=C1C 238759646 CNYBMRLYVPIVMO-MWLCHTKSSA-N 214.261 1.383 0 1 BDAF NC[C@H]1[C@H](F)CCCN1Cc1ccccc1 263583534 ICHZCEZXZLAOOB-OLZOCXBDSA-N 222.307 1.948 0 1 BDAF O=c1ccc(CCc2ccccc2)cn1O 299833811 IRWLVSSHSTXILV-UHFFFAOYSA-N 215.252 1.871 0 1 BDAF CC(=O)O[C@H](C)CNC(=O)/C=C/c1ccccc1 653798105 VFXFJIKUTQKGSR-ANYFNZRUSA-N 247.294 1.768 0 1 BDAF C=C(N)Nc1n[nH]c(C)c1Br 957563988 WPNBBRTVKICIDB-UHFFFAOYSA-N 217.070 1.322 0 1 BDAF COC(=O)C=C1[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 1857586890 YXWQILFVBAISMA-HUWMYRJZSA-N 222.284 1.513 0 1 BDAF COC(=O)c1ccc2c(c1)C[C@@H](C(C)(C)O)O2 13366094 CJZUDRXGDOHXKY-NSHDSACASA-N 236.267 1.548 0 1 BDAF C[C@]1(CCc2ccc(F)cc2)COC(N)=N1 169698856 MWPZMRIIXBFWLD-LBPRGKRZSA-N 222.263 1.862 0 1 BDAF C[C@H](C=C1CN2CCC[C@H]2[C@@](C)(O)C1)CO 2356322666 WVIOCVKUTMTYBR-WXHSDQCUSA-N 225.332 1.160 0 1 BDAF S=c1cccc2n1C[C@H]1CNC[C@@H]2C1 26174059 SXRPRXJTRLBYNK-BDAKNGLRSA-N 206.314 1.924 0 1 BDAF OC[C@@H]1[C@H](/C=C/c2ccoc2)ON2CCC[C@H]12 254239055 WSCBDIITFNPYBC-UVHMRBEPSA-N 235.283 1.680 0 1 BDAF CC(C)(Cl)c1nc2c[nH]c(=N)[nH]c-2n1 587007892 IEOQWRJRQZEHKA-UHFFFAOYSA-N 211.656 1.191 0 1 BDAF O=C(O)/C=C/C=C\c1nc2ncncc2[nH]1 587968170 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103532281 MNQRXGMPFYIWFF-UHFFFAOYSA-N 244.279 1.761 0 1 BDAF CNC(=S)N1CCC(c2ccc(C)cc2)=N1 64510697 OPONMIJVHXOACD-UHFFFAOYSA-N 233.340 1.909 0 1 BDAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(N)=O)cc3c21 28901826 RQUXUIUSBMHEHX-ZCFIWIBFSA-N 243.266 1.114 0 1 BDAF CC1=C[C@@H]2O[C@H](C[C@H](C)O)C[C@H](C)[C@@H]2C[C@H]1O 2356836981 LFSDIJOJOMGZFF-ZNPZWULMSA-N 240.343 1.878 0 1 BDAF OB(c1ccccc1)c1ccc(Cl)cc1 170186631 FQOCWSQTTSRMGJ-UHFFFAOYSA-N 216.476 1.438 0 1 BDAF Clc1ncnc2[nH]c(C3=COCC3)nc12 586913147 NIBHIZQUANCJFP-UHFFFAOYSA-N 222.635 1.768 0 1 BDAF C=C1C=C(C)N(CCCC(=O)O)C(=O)N1 957689752 RQKBEBGGFGITGB-UHFFFAOYSA-N 210.233 1.294 0 1 BDAF COc1cc(N)c([C@H](N)N=O)cc1OC 957756594 CCTNKUKOSIPSRT-SECBINFHSA-N 211.221 1.010 0 1 BDAF CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O 957671182 NALHOTKESJRWKE-BDAKNGLRSA-N 245.323 1.977 0 1 BDAF C=C1Nc2ccccc2C(=O)N1[C@@H](C)C(=O)O 957725132 BLSRTYRYCBPWQZ-ZETCQYMHSA-N 232.239 1.499 0 1 BDAF COC(=O)[C@H](c1ccc(O)cc1)[C@H]1CCCCN1 28227802 XVXFNANJMMTNSO-CHWSQXEVSA-N 249.310 1.791 0 1 BDAF Cc1c(Sc2ccccc2)n(C)c(=O)[nH]c1=O 6520167 HEAFEFDUVJFUPX-UHFFFAOYSA-N 248.307 1.533 0 1 BDAF N=[S@@](N)c1c(O)oc2ccccc2c1=O 104067534 CAUURWUKPGZKBM-UHFFFAOYSA-N 224.241 1.112 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@@H](C)[C@H](C)N12 100918599 OLDNXXDKTXYRCS-XPUUQOCRSA-N 231.303 1.631 0 1 BDAF CC1=C[C@@H]2Cc3nc(O)ccc3[C@@H](C1)C2=O 100894082 UDHQQTCCQOYBMX-PSASIEDQSA-N 215.252 1.962 0 1 BDAF CC(=O)NCc1cc(=O)cc(-c2ccccn2)[nH]1 72179616 IXDVQWRMMLGZLB-UHFFFAOYSA-N 243.266 1.073 0 1 BDAF in-vitro Cc1cc(O)c2c(=O)c3c(oc2c1)[C@H](O)C[C@@H]3O 238785840 QLQRHWHIJOAONW-JGVFFNPUSA-N 248.234 1.278 0 1 BDAF Cc1c(CCO)c(CO)cc2c1C(=O)CC2 238762532 BTRXVUWHEUEVOS-UHFFFAOYSA-N 220.268 1.151 0 1 BDAF C1=C(c2cncnc2)C[C@H]2CNC[C@@H]1C2 95573437 BOLXMIIYJAOMEO-ZJUUUORDSA-N 201.273 1.489 0 1 BDAF Fc1cnc2[nH]c([C@@H]3CCOC3)nc2c1 586910913 CTFGOKMZNNSSDM-ZCFIWIBFSA-N 207.208 1.601 0 1 BDAF Cc1c(Oc2ccc(C=O)cc2)no[n+]1[O-] 1772617129 UUUCLQKPCDAYLD-UHFFFAOYSA-N 220.184 1.221 0 1 BDAF O=C1c2ccccc2S[C@@H](O)[C@H]2CCCN12 6583007 DGYJLILSSACKKO-BXKDBHETSA-N 235.308 1.715 0 1 BDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccc1 100706036 GAONUEUNHBLHPP-WFFHOREQSA-N 239.274 1.998 0 1 BDAF CC1(C)CCC/C1=C(/C[C@H](N)C(=O)O)C(=O)O 100803115 GVUZUACYKWIPDH-FLOXNTQESA-N 241.287 1.380 0 1 BDAF CN(C)c1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100023287 MKOQIVDOPMBHHG-SRVKXCTJSA-N 217.316 1.756 0 1 BDAF CC1(C)C[C@@H]1C(=O)N/C(=C\C1CC1)C(=O)O 26024489 KMSHLISADUVDLL-CPJBWDMUSA-N 223.272 1.527 0 1 BDAF Cn1c(=O)[nH]c2ncc(-c3ccc(O)cc3)cc21 73315491 CVLBHMPYNWACTQ-UHFFFAOYSA-N 241.250 1.634 0 1 BDAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1N 40414335 QLQDFBOLZONHCZ-UHFFFAOYSA-N 246.314 1.599 0 1 BDAF CCCN1C=CN(CCN(C)C)/C1=C/N=O 144422905 IGNYEBWPZXOQBK-ZHACJKMWSA-N 224.308 1.612 0 1 BDAF CC[C@@H](O)[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1 238781605 WWQVFBOISMXNEW-UYXSQOIJSA-N 202.250 1.026 0 1 BDAF CN1C[C@@H]2ON=C(c3ccc(C(=O)O)cc3)[C@H]2C1 254100321 AXCIGOIFMLKPAD-QWRGUYRKSA-N 246.266 1.049 0 1 BDAF Cc1ncc(-c2ccc(S(N)(=O)=O)s2)o1 473130229 KJEWGNVFHSWLJZ-UHFFFAOYSA-N 244.297 1.359 0 1 BDAF Oc1cnc(-c2ccccc2F)nc1O 299822329 PVEMNTMAVGWKOS-UHFFFAOYSA-N 206.176 1.694 0 1 BDAF CCCc1cnc2nc(O)nc(O)c2c1 587561108 DJOAEGRMJDUQBW-UHFFFAOYSA-N 205.217 1.389 0 1 BDAF C[C@]12CCc3cc4c(O)nc(O)nc4nc3[C@@H]1O2 587562485 BRCRLHZXFDMMDR-UFBFGSQYSA-N 245.238 1.212 0 1 BDAF CC(C)(CO)[C@@H](O)c1nc2ccc(F)cc2[nH]1 586902127 ZCWSGNFNJBXABN-JTQLQIEISA-N 238.262 1.754 0 1 BDAF Cc1ccsc1/C=c1/sc2ncnn2c1=O 208321 FZXGDHIJMAVCSO-XBXARRHUSA-N 249.320 1.069 0 1 BDAF C[C@@H](O)c1ccc(O)c(C(=O)CC(C)(C)O)c1 14455051 HOGODXDDFLHTIP-MRVPVSSYSA-N 238.283 1.789 0 1 BDAF biogenic,in-vitro Cc1cc2c(c(C)c1CC(=O)O)[C@@H](O)[C@@H](C)C2=O 14560007 GEBOZHKBHBHNNZ-RTHLEPHNSA-N 248.278 1.796 0 1 BDAF COc1cc(O)c(C(=O)CC(C)=O)c(OC)c1 102964243 HSRZGMDZNNYWBS-UHFFFAOYSA-N 238.239 1.571 0 1 BDAF O=C1C[C@H]2CCC(=O)[C@H]2C/C=C\CCO1 53599708 DINQMNROFIPFOH-SZXTZRQCSA-N 208.257 1.865 0 1 BDAF endogenous,in-man CC[C@H]1CCC(O)=C2C=C(CO)C(=O)O[C@H]21 2356719893 KPDHBJMYFIFZIJ-CPCISQLKSA-N 224.256 1.463 0 1 BDAF COc1cccc2c1CCN(CC1=NCCN1)C2 27705923 ICRSKUXDBPFXTA-UHFFFAOYSA-N 245.326 1.055 0 1 BDAF CCOC(=O)[C@H](Cc1ccccc1)NO 5833104 DOWCFKBMOYLJLD-JTQLQIEISA-N 209.245 1.140 0 1 BDAF biogenic COC1=CC(=O)O[C@H](/C=C/C=C/C(=O)O)[C@@H]1C 40833765 RYQIMODQTXAVCQ-YLNJQTGSSA-N 238.239 1.275 0 1 BDAF C[C@@H](O)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586891681 OSTTWLLPOKSUMS-KBUNVGBDSA-N 234.259 1.210 0 1 BDAF CC(C)CCc1cnc2c(N)nccn12 1857541316 QZTSIOYOJFIKFR-UHFFFAOYSA-N 204.277 1.900 0 1 BDAF CC(C)(C)C(=O)N1N=CC[C@H]1c1cocn1 1857542276 WIDXLDCXRFHUIO-VIFPVBQESA-N 221.260 1.980 0 1 BDAF CCS(=O)(=O)c1ccc(O)c2ncccc12 1857634684 ZVIWFUADCRHDPT-UHFFFAOYSA-N 237.280 1.734 0 1 BDAF COCc1c(O)c(C)c(OC)c2c1COC2=O 13484989 FTEUTICEQLCESE-UHFFFAOYSA-N 238.239 1.526 0 1 BDAF CCNCCCNC[C@H]1CCC[C@@H](N)CC1 29389098 ATXHPVNTSCQRSM-QWHCGFSZSA-N 227.396 1.483 0 1 BDAF CCc1cc(=O)oc2nc(C3CC3)nc(O)c12 66097235 AGNDNMCPGBWVBF-UHFFFAOYSA-N 232.239 1.728 0 1 BDAF C[C@H](O)[C@H]1C=C2C(C)(C)CC(=O)C[C@]2(C)O1 2356559331 GQMVJMPTJNNDRV-PLMOITTCSA-N 224.300 1.840 0 1 BDAF CCCC=C1OC(=O)C2=C1CC[C@H](O)[C@@H]2OC 2356654215 XJEUNELMMQEXLN-CABZTGNLSA-N 238.283 1.694 0 1 BDAF CCCCC=CN(O)N[C@@H](C)[C@H](C)O 2356848941 PJZRWQULZVFETC-UWVGGRQHSA-N 202.298 1.655 0 1 BDAF CC1=N[C@@](C)([C@@H]2C[C@H]3C=C[C@@H]2C3=O)COC1=O 34172469 WSIRDTJPPCMRBD-BSTOTGJRSA-N 233.267 1.154 0 1 BDAF CC(/C=C(/Cl)C(=O)O)=C(\Cl)C(=O)O 85599394 VZTAXNZJLYAMBI-ZUVMSYQZSA-N 225.027 1.791 0 1 BDAF in-vitro COC[C@@]1(O)[C@H](CO)[C@@H]2CC[C@@]1(C)C2(C)C 85545607 XKTZJMQZHWBCSZ-JULQROHOSA-N 228.332 1.429 0 1 BDAF biogenic,in-vitro COc1ccc(OC)c(C2=NN(C(C)=O)CC2)c1 42989047 MRQGUVVHRWELKT-UHFFFAOYSA-N 248.282 1.660 0 1 BDAF Cc1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1C 586892655 UXUJQVGLUGOOQP-SECBINFHSA-N 248.282 1.558 0 1 BDAF C[C@@H](O)Cc1nc2ccc(CCO)cc2[nH]1 586892553 RSMLQSIDLVWWLA-MRVPVSSYSA-N 220.272 1.021 0 1 BDAF COc1cc(OC)c2[nH]c(C[C@H](C)O)nc2c1 586894071 YWMICENVHRWPJM-ZETCQYMHSA-N 236.271 1.503 0 1 BDAF N[C@@]1(c2nc3cc4cn[nH]c4cc3[nH]2)CCOC1 587248504 RGOJYIFOCIPNIP-LBPRGKRZSA-N 243.270 1.014 0 1 BDAF CC[C@@]1(C)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 586887162 FFOPZQVNEKUSMD-GCXOYZPQSA-N 234.259 1.668 0 1 BDAF Cc1cc(C(=O)CCC(=O)O)c(O)cc1O 1857578734 NWXNGGQNAGTBJM-UHFFFAOYSA-N 224.212 1.454 0 1 BDAF CSCC[C@@H](O)c1oc(C)cc(=O)c1O 1857775061 UJYKAZDBZCBPNT-SSDOTTSWSA-N 230.285 1.440 0 1 BDAF CC(=O)C[C@@H]1C[C@@H](C[C@@H]2CCCN2C)CN1C 2356429672 DOOCCULMIZKOCT-HZSPNIEDSA-N 238.375 1.770 0 1 BDAF O=C(OC1C[C@H]2CC[C@H](C1)N2)c1ccc[nH]1 101634871 VULACSYVHBWLSJ-RKDXNWHRSA-N 220.272 1.455 0 1 BDAF CC[C@H]1C(=O)N(CC)[C@H]2SC(C)=NN2C1=O 28767370 QARCRJCMGOTSQQ-OIBJUYFYSA-N 241.316 1.067 0 1 BDAF O[C@H]1C[C@@H]2C[C@H](c3ccc(Cl)nc3)[C@H](C1)N2 36079935 GDXUHGVVRIPSQZ-YTWAJWBKSA-N 238.718 1.704 0 1 BDAF Cc1cc(=O)c(O)c(C(=O)Nc2cccnc2)o1 40943564 GTJWCBLQWXPDSG-UHFFFAOYSA-N 246.222 1.301 0 1 BDAF CO[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@H]13 139523948 FTCISLOTUCZXTN-MNXVOIDGSA-N 249.310 1.254 0 1 BDAF CC[C@H](C)[C@@H]1N[C@@H](c2ccccc2)C(=O)NC1=O 96934476 UARRKKDXKVTUSZ-DLOVCJGASA-N 246.310 1.388 0 1 BDAF CC(=O)OC[C@H](C)NC(=O)/C=C/c1ccccc1 653808125 PVXYWEVZHUWJKR-FBOQAHMBSA-N 247.294 1.768 0 1 BDAF CN[C@H](c1cccnc1)c1nc2cnccc2[nH]1 587223647 CXSUGQNDFKJVNG-GFCCVEGCSA-N 239.282 1.662 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cc(C(=O)O)c(F)cc2[nH]1 586916748 DBLSBWFRLSUUPQ-AJAUBTJJSA-N 236.202 1.860 0 1 BDAF O=c1[nH]c2ccccc2nc1-c1cc(Cl)n[nH]1 13678086 HKRYFPDYIBYUGZ-UHFFFAOYSA-N 246.657 1.967 0 1 BDAF O=C1C[C@H]2CCC(=O)[C@@H]2C/C=C/CCO1 14485740 DINQMNROFIPFOH-UFLMBTITSA-N 208.257 1.865 0 1 BDAF O=C(Oc1ccccc1)P(=O)(O)O 3584070 QWTKOKXIYQZOTL-UHFFFAOYSA-N 202.102 1.363 0 1 BDAF O=C1c2c(Cl)cccc2[C@@H]2CNCCN12 28604329 QFNLHHFCTDZQJU-VIFPVBQESA-N 222.675 1.440 0 1 BDAF CC[C@@H](C)n1cnc2c(N(C)C)ncnc21 26950358 KSNWVCMZWOTVGD-MRVPVSSYSA-N 219.292 1.863 0 1 BDAF CC1(C)OCC2=C[C@@H]3OCC[C@@H]3[C@@H]2CO1 2356624302 UXKOWMPKVXZERP-MXWKQRLJSA-N 210.273 1.731 0 1 BDAF CC(C)[C@@H]1CC[C@H](C)[C@@H](S(=O)(=O)O)C1=O 2356841798 MHYNUUYNYPVOFO-OYNCUSHFSA-N 234.317 1.514 0 1 BDAF CC(=O)OCc1cc(=O)n(-c2ccccc2)s1 40952430 HZJCGGUJUFKGKR-UHFFFAOYSA-N 249.291 1.962 0 1 BDAF O=Cn1ncc2ccc(Cl)cc2c1=O 587653223 SFOOBHWMEMXYRY-UHFFFAOYSA-N 208.604 1.088 0 1 BDAF FC(F)(F)OCc1nc2cnccc2[nH]1 587124825 OXOYVTJLUWHFTE-UHFFFAOYSA-N 217.150 1.994 0 1 BDAF Cc1cccc2nc(CC3OCCO3)[nH]c12 586908639 PIPGLVFUVPLXBG-UHFFFAOYSA-N 218.256 1.787 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2nc(Cl)c[nH]c-2n1 587122155 BQEBXAXEYALZSI-WVZVXSGGSA-N 229.646 1.316 0 1 BDAF NC1CC(Cc2nc3cc4cn[nH]c4cc3[nH]2)C1 587255196 ICJYQACOSLVNRD-UHFFFAOYSA-N 241.298 1.719 0 1 BDAF CCCCN=c1[nH]c(=N)[nH]c(C)c1Cl 1857616623 QGTRPZQPBFUHDP-UHFFFAOYSA-N 214.700 1.485 0 1 BDAF CC(=O)Nc1cccc(N2CCN(C)CC2)c1 13470065 OMLAXTKEVYDHJS-UHFFFAOYSA-N 233.315 1.397 0 1 BDAF CC=C[C@@H]1O[C@H](C=CC)[C@H]2OC(=O)[C@H](O)C=C12 2356381241 DXYMGZNZFBKDCX-KXNHARMFSA-N 236.267 1.119 0 1 BDAF CC(C)C[C@@H](C)[C@@H]1C[C@@H](C(=O)O)C(=O)O1 100774483 FEFSWWMYJINUMK-VGMNWLOBSA-N 214.261 1.685 0 1 BDAF endogenous,in-man CC1(C)C(=O)C(=O)N[C@H]1Cc1ccc(O)cc1 2356842349 MNKCCFOQDGJSLR-JTQLQIEISA-N 233.267 1.028 0 1 BDAF O=C(N1CCOCC1)N1CCOc2ccccc21 95580193 JWWOBKWCFHEEJY-UHFFFAOYSA-N 248.282 1.338 0 1 BDAF Cc1n[nH]c(C)c1-c1cnc2[nH]ccc2n1 473144241 AHOVTNOODMUTHN-UHFFFAOYSA-N 213.244 1.965 0 1 BDAF CC[C@H](O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586900914 OGTMGWMYKSOLMA-VIFPVBQESA-N 247.254 1.337 0 1 BDAF CC[C@@H]1OCCC[C@@H]1c1nc2c(N)ncnc2[nH]1 586908284 CGZAQMCZHKXZFT-YUMQZZPRSA-N 247.302 1.608 0 1 BDAF CC[C@@]1(C)C[C@@H]1c1nc2c(O)nc(=N)[nH]c2[nH]1 586886250 BIUOUERGLVMINQ-GCXOYZPQSA-N 233.275 1.375 0 1 BDAF COc1cc(=O)oc(C)c1CC[C@H](C)O 1857640545 OQNDTGUVDYVTJJ-ZETCQYMHSA-N 212.245 1.270 0 1 BDAF CCCCCCCCCC(=O)N[C@H]1CNC1=O 218627709 VFUXKLZJGOKMPR-NSHDSACASA-N 240.347 1.742 0 1 BDAF C[C@H](C(C)(C)C)C1(C)C(=O)NC(=O)NC1=O 169341515 RPIWSRMKOLTURT-ZCFIWIBFSA-N 226.276 1.041 0 1 BDAF CC=C(C)C=C(CO)CC[C@H](O)[C@H](C)C(N)=O 2356382018 KBRCLHOSDIYDKO-JQWIXIFHSA-N 241.331 1.134 0 1 BDAF C[C@H](O)CC[C@]1(O)[C@@H](C)C[C@H](O)CC1(C)C 2356715210 FZJOFYUIHXFDLC-ZPFDUUQYSA-N 230.348 1.696 0 1 BDAF CC(=O)O[C@H]1[C@H]2CC[C@@](C)(OC2(C)C)[C@@H]1O 2356874467 YWJXOHMPDMTNNK-DTHBNOIPSA-N 228.288 1.257 0 1 BDAF O=C1C=C[C@@H](O)N1CCCc1ccccc1 71296294 WTJUMTKYJRFJCW-GFCCVEGCSA-N 217.268 1.336 0 1 BDAF O[C@@H]1C=CC(Cc2ccccc2)=CN1O 96270374 DPMFXHXIAGAGNR-GFCCVEGCSA-N 203.241 1.692 0 1 BDAF Oc1nc(O)c2ccc(-c3cc[nH]c3)nc2n1 587554844 KMBCECPLZYANCJ-UHFFFAOYSA-N 228.211 1.431 0 1 BDAF C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587561166 DQQZJZIUHAUMFV-RXMQYKEDSA-N 217.228 1.171 0 1 BDAF CC(C)(C)OC(=O)N[C@@H](C1CC1)[C@@H](N)N=O 957668225 ZCKDRUUBBGAXGA-YUMQZZPRSA-N 229.280 1.341 0 1 BDAF CN(C)CCCN1C=CN(C)C1=CN=O 1857535492 BOVXILKAQMVPEA-UHFFFAOYSA-N 210.281 1.222 0 1 BDAF COc1cc2c(c(O)c1C)[C@@H](O)O[C@H](C)C2 13334196 JAMOAVUTINVWFP-INWYIAFRSA-N 224.256 1.661 0 1 BDAF biogenic,in-vitro ONc1ncnc2[nH]c(-c3cscn3)nc12 169324885 WQUYKXQMCGLEHS-UHFFFAOYSA-N 234.244 1.278 0 1 BDAF CCc1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1 169343198 JESDVWAMEOEYLS-UHFFFAOYSA-N 246.270 1.065 0 1 BDAF COP(=O)(OC)[C@@H](O)c1ccco1 26957941 IWDMNJORIIZYBM-SSDOTTSWSA-N 206.134 1.756 0 1 BDAF C/C=C(/C(=O)O)N1C(=O)C2=C(CCCC2)C1=O 103167985 MKIBLJCFVBCXKI-MBXJOHMKSA-N 235.239 1.214 0 1 BDAF Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C[C@@H](N)[C@H]1O)O2 102973198 SYHZFEIFEYPYGB-GWNIPJSYSA-N 235.283 1.037 0 1 BDAF CC(C)=Cc1nc(N2C(=O)CC[C@H]2C)cc(=O)o1 2356716445 MZBFXTVSEDTIBU-SECBINFHSA-N 248.282 1.973 0 1 BDAF COc1ccc(C[C@@H]2NC(=O)[C@H](N)C2(C)C)cc1 2356824977 HAJBMJIKJOJQTF-RYUDHWBXSA-N 248.326 1.090 0 1 BDAF Cc1nc2nc(N3CCCC3)ccc2[nH]c1=O 82231406 DAEFWADYUGHUOG-UHFFFAOYSA-N 230.271 1.227 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cccc(C(N)=O)c2[nH]1 586887912 JRWXNBFJDLJMJV-CYBMUJFWSA-N 247.298 1.525 0 1 BDAF COc1cc2c3c(c1)O[C@]1(CCNC1)[C@@H](C2)C3=O 587440120 OKHBLKKOOLMMBS-HZMBPMFUSA-N 245.278 1.175 0 1 BDAF Oc1cccc2nc(CC3OCCO3)[nH]c12 586907286 FKTMVUHGSQXWTR-UHFFFAOYSA-N 220.228 1.184 0 1 BDAF CC(C)[C@](C)(O)c1nc2c(N)ccnc2[nH]1 586889372 MXVZDXZACOMVRP-NSHDSACASA-N 220.276 1.404 0 1 BDAF Oc1nc(-c2nc3cncnc3[nH]2)cs1 587016519 BRDVLHQCPDBOIH-UHFFFAOYSA-N 219.229 1.182 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(N)ccnc2[nH]1 587961551 GFGXRAUDUXOMKP-JGVFFNPUSA-N 244.298 1.698 0 1 BDAF N=c1cc2nc(-c3csc(O)n3)[nH]c2c[nH]1 587017747 OUQHJAOLHCKPAV-UHFFFAOYSA-N 233.256 1.200 0 1 BDAF N=c1[nH]ccc2nc(CCOCC3CC3)[nH]c12 587782978 BQQHNSIRUDJERQ-UHFFFAOYSA-N 232.287 1.340 0 1 BDAF N#CN1C[C@@H]2[C@H](CCN2c2ccccc2)C1 1857542929 ZYSDGTUUIZBONB-DGCLKSJQSA-N 213.284 1.678 0 1 BDAF COc1ccc(C[C@@H]2C[C@H]2CO)cc1OC 1772584397 KNGUIYRTJMUWSR-MNOVXSKESA-N 222.284 1.875 0 1 BDAF O=C(O)C[C@H](O)CCCCCCCCCO 13485471 JGEFOCOPBYAGDE-LLVKDONJSA-N 232.320 1.935 0 1 BDAF in-vitro O=C(c1ccc2ccccc2c1)[PH](O)(O)O 169712538 UAGWYRYOBTXSBI-UHFFFAOYSA-N 238.179 1.452 0 1 BDAF CN1C[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)ON2C 6003964 XSOYHCDJOSZNBP-TUAOUCFPSA-N 232.283 1.062 0 1 BDAF O=C(c1ccc(O)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103244605 ZFAVELYDJVDDIY-PHIMTYICSA-N 246.310 1.074 0 1 BDAF CC1=C2C(=O)Nc3ccccc3[C@H]2NC(=O)N1C 40379039 UREPLGHGBZWAIB-LLVKDONJSA-N 243.266 1.609 0 1 BDAF Cc1cc(-c2c([N+](=O)NC#N)c(C)nn2C)no1 377812433 TYBUWCOMASVVPU-UHFFFAOYSA-N 247.238 1.088 0 1 BDAF Cc1c([N+](=O)NC#N)c(-c2ccccn2)nn1C 377836331 AWXXUWTYJBTYIO-UHFFFAOYSA-N 243.250 1.187 0 1 BDAF COC(=O)c1cc2nc([C@@H]3O[C@H]3C)[nH]c2cn1 586917997 ZGSZCWBUDPQHRJ-SSDLBLMSSA-N 233.227 1.204 0 1 BDAF C[C@@H](Cc1nc2ccc(CO)cc2[nH]1)N(C)C 587189326 BINSVYUBNOEFDU-VIFPVBQESA-N 233.315 1.548 0 1 BDAF COc1cncc2nc(CC3CC3)[nH]c12 587963908 VVBITGRMXXSAPJ-UHFFFAOYSA-N 203.245 1.919 0 1 BDAF Nc1cc(F)c(-c2nc3ncc[nH]c-3n2)cc1N 587137164 RAXJPZGLJKXUCR-UHFFFAOYSA-N 244.233 1.275 0 1 BDAF COC(=O)c1ccc(OCC[C@H](C)CO)cc1 1772644455 SKRRIGZKDYJGIV-JTQLQIEISA-N 238.283 1.871 0 1 BDAF C=COC(=O)CNC(=O)OCc1ccccc1 5194123 JYKQZYMZPYYHLX-UHFFFAOYSA-N 235.239 1.600 0 1 BDAF COc1cc2ccc(O)c(OC)c2oc1=O 14776013 TZTKBQHJJXNGEI-UHFFFAOYSA-N 222.196 1.516 0 1 BDAF O=C1NC[C@H](c2c[nH]cn2)/C1=C/c1ccccc1 13358915 YYZNAKNFVOKYNP-DSDFTUOUSA-N 239.278 1.707 0 1 BDAF CCOc1nccnc1[C@H]1CN2CCC1CC2 13743097 SBNIHWJIEHWPJR-NSHDSACASA-N 233.315 1.685 0 1 BDAF Cc1c(O)cc(O)c2c1[C@](C)([C@H](C)O)OC2=O 2356323039 GFODWZRYVXDCGU-QTTZVWFDSA-N 238.239 1.173 0 1 BDAF CC(=O)c1ccc([C@H]2C=C[C@H](O)[C@H](CO)O2)cc1 7992127 YRMQRRYBWAXLED-MJBXVCDLSA-N 248.278 1.239 0 1 BDAF CC(C)(C)N1C[C@@]23C=C[C@H](C[C@@H]2C1=O)O3 102374945 YFAZSBGLEXVWJM-LNLATYFQSA-N 207.273 1.341 0 1 BDAF CCC(=O)O[C@@H](C)OC(=O)C(C)(C)C 28122141 KWBSBQRNSXEFTR-SSDOTTSWSA-N 202.250 1.875 0 1 BDAF CN1CCN([C@@H]2CCc3ccccc3C2=O)CC1 29039237 HSVQUWIFRPRPSJ-CQSZACIVSA-N 244.338 1.432 0 1 BDAF CC1=CC(=CCCCN2CCCC2=O)OC1=O 2356649121 AEEIFNXEUWFZED-UHFFFAOYSA-N 235.283 1.776 0 1 BDAF C[C@@H](O)C=CC1=C(CO)C[C@H](O)CC1(C)C 2356654373 SUEHQRQENOZFTJ-KOLCDFICSA-N 226.316 1.393 0 1 BDAF Cc1c(O)cc(CCC[C@@H](O)C(C)C)oc1=O 2356803494 XDPSUJFDEGWNHH-LLVKDONJSA-N 240.299 1.993 0 1 BDAF CCCCCC[C@]1(O)C=CC2=[N+](C)CCCN21 73198484 AETBLQLXFVLIGE-AWEZNQCLSA-N 237.367 1.962 0 1 BDAF CCCNC1=N/C(=C\c2ccccc2)C(=O)N1C 72110811 HCFGGURFFGSIKM-BENRWUELSA-N 243.310 1.855 0 1 BDAF C[C@@H](O)[P@](=O)(O)[C@H](N)Cc1ccccc1 40767493 MEEZETRFTIOSBP-WPRPVWTQSA-N 229.216 1.123 0 1 BDAF C[n+]1nn(Cc2ccccc2)cc1Cl 84690219 NHXCCLPSRVPZEW-UHFFFAOYSA-N 208.672 1.409 0 1 BDAF Cc1cc(=O)c2ccccc2n1C[C@@H]1CCNC1 95361384 RWGRNFYYXGDNSF-GFCCVEGCSA-N 242.322 1.919 0 1 BDAF CCN(CC)CC[C@]1(C(C)=O)CCOC1=O 299834312 SCYSLSZWFOTVDO-GFCCVEGCSA-N 227.304 1.241 0 1 BDAF CC(C)[C@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587259630 YGOHETQLDBWYSU-JTQLQIEISA-N 245.286 1.801 0 1 BDAF CCOC(=O)Cc1nc2nc(Cl)c[nH]c-2n1 587777598 SZEMIOWCWNHFGV-UHFFFAOYSA-N 240.650 1.064 0 1 BDAF COc1ccc(F)cc1[C@]1(F)C[C@H]1CN 1857577132 DVECNBJKBXUHOP-CPCISQLKSA-N 213.227 1.978 0 1 BDAF NC(=O)c1ccc(Nc2ccccc2)[nH]c1=O 5387598 OFOZQZQDTPXYIQ-UHFFFAOYSA-N 229.239 1.217 0 1 BDAF C[C@H]1CNC(=O)c2cc(-c3ccncc3)[nH]c21 13979512 MXVPTMSENHIJPB-QMMMGPOBSA-N 227.267 1.924 0 1 BDAF CSCCc1ncc(C(C)C)n(O)c1=O 14485693 VHKZZJDEEOUSRR-UHFFFAOYSA-N 228.317 1.510 0 1 BDAF COc1ccc2cc(-c3nn[nH]n3)cnc2c1 169329555 MQMUCIUQSOLFHO-UHFFFAOYSA-N 227.227 1.424 0 1 BDAF O=c1ccc2cc(-c3cccnn3)ccc2[nH]1 26178295 WXBFUUVWXHDDSH-UHFFFAOYSA-N 223.235 1.985 0 1 BDAF CC[C@H](C(=O)NCc1ccccc1)N(C)C(C)=O 26725312 HFDINJLIBQJNJJ-CYBMUJFWSA-N 248.326 1.560 0 1 BDAF O=C(O)c1cc(=O)c2c(o1)-c1ccccc1OC2 28770277 QVHVPZLFIUEGSJ-UHFFFAOYSA-N 244.202 1.897 0 1 BDAF O=C1CSC2(CCCC2)N1c1ncccn1 473097003 CQWQAFNAUCPMFS-UHFFFAOYSA-N 235.312 1.827 0 1 BDAF O=c1[nH]c2c(c(=O)[nH]1)S[C@@H](c1ccccc1)C2 1645969 BTLHGUFEUSTGAN-SECBINFHSA-N 246.291 1.453 0 1 BDAF COC1=C[C@H](O)C=C(CC=C(C)C)[C@@H]1O 2356379068 HHHLWLJTDGMYHW-PWSUYJOCSA-N 210.273 1.535 0 1 BDAF O[C@H]1Cc2ccccc2O[C@@]1(O)c1ccccc1 59586220 PBZMVAYHJDFHIR-GJZGRUSLSA-N 242.274 1.828 0 1 BDAF biogenic,in-vitro C/C=C(\NC(=O)CC[C@H]1CCCO1)C(=O)O 26025094 KBLXLJAJIBJVIN-HFMOYCKXSA-N 227.260 1.050 0 1 BDAF Cc1noc([C@H]2C[C@@H]3CC[C@H]2N(C)C3)n1 26640343 QKALTKQJJQNQFL-LPEHRKFASA-N 207.277 1.576 0 1 BDAF O=C(CCOc1ccccc1)c1nnc(CO)o1 88285889 GZIPXTNGORYAOT-UHFFFAOYSA-N 248.238 1.214 0 1 BDAF CN1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1 299869552 UYUYDTNRPSSSIA-ZNMIVQPWSA-N 246.354 1.008 0 1 BDAF CC(=O)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405225 JVONFNAOXWAGDA-NSHDSACASA-N 219.240 1.500 0 1 BDAF CC(C)[C@](C)(O)c1nc2cnncc2[nH]1 586886683 GNDOZIYSJDZWGI-JTQLQIEISA-N 206.249 1.216 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cccc(F)c2[nH]1 587246144 DYEIAZNQJIFTMR-XPUUQOCRSA-N 205.236 1.907 0 1 BDAF COc1ccc(C2=C[C@@H](C(=O)O)ON2)cc1 958575033 QRPKTWZOZSUMDB-JTQLQIEISA-N 221.212 1.024 0 1 BDAF CC(=O)O[C@H]1[C@@H](O)[C@@H]2CC[C@@]1(C)C2(C)C 14860418 QRRSWTCVSAQEPQ-QFOLPQNPSA-N 212.289 1.735 0 1 BDAF endogenous,in-man COC(Cc1ccccc1N1CCCC1=O)OC 15936637 RDSLISUYJSTVSA-UHFFFAOYSA-N 249.310 1.975 0 3 BDAF O=C1N[C@@H]2[C@H](O)CCCC[C@@H]2C12CCCCC2 1619820 JVAQZCQNBOWERX-TUAOUCFPSA-N 237.343 1.986 0 1 BDAF N[C@@]12C[C@H]3C[C@]1(O)C[C@@H](C2)c1ccccc13 102942774 XJENRNDOURGJJT-DHPDLVEQSA-N 215.296 1.884 0 1 BDAF CC[C@H](N)[C@@H](N)CCCCCC(=O)O 103179649 DHWRYQLNGIVEOS-IUCAKERBSA-N 202.298 1.086 0 1 BDAF C[C@@H]1CCC[C@]2(CC[C@@H](CCO)O2)O1 2356681185 KKJHWEMHHKNDAU-VWYCJHECSA-N 200.278 1.833 0 1 BDAF CCOC(=O)C=C[C@H]1CC=C(O)[C@H](O)C1 2356805585 ACTUNLDWWUAWKX-PSASIEDQSA-N 212.245 1.319 0 1 BDAF O=c1cc2c3c(ccn2CCCO)cnc3c1O 2356870675 XTPMTFLWJNEQHQ-UHFFFAOYSA-N 244.250 1.076 0 1 BDAF COc1cc(O)cc2c(CCN)c[nH]c12 209736987 WLPHMCMKMRFHLP-UHFFFAOYSA-N 206.245 1.383 0 1 BDAF COc1ccc(CO)n1C1=C(C)[C@H](C)OC1=O 2356387059 GNKUPEGMZDPNLE-QMMMGPOBSA-N 237.255 1.165 0 1 BDAF CN(C)C(=O)OCc1ccc2c(c1)OCO2 103198084 BKLMEHUEYJAJCD-UHFFFAOYSA-N 223.228 1.614 0 1 BDAF C[C@]1(O)CSC2=N[C@H]3CCCC[C@@H]3N21 27719704 JGVFPRLRRIDQRZ-NRPADANISA-N 212.318 1.425 0 1 BDAF O=C(O)[C@@H]1CC[C@@H]2Oc3ccc(O)cc3C(=O)[C@@H]21 2356728754 UBUDHORULOYWEA-PPKCKEKNSA-N 248.234 1.447 0 1 BDAF O=C1NC(=O)/C(=C\c2ccc(CO)cc2)S1 219020040 BCMIYTIXBGVGAQ-WEVVVXLNSA-N 235.264 1.503 0 1 BDAF CN(C)C(=O)OC1=C[C@@H]2CC[C@H](C1)N2C 31905014 RTYZIDURQOZQMO-DTWKUNHWSA-N 210.277 1.435 0 1 BDAF Nc1ncnc2sc3c(c12)CC[C@@H](C(=O)O)C3 72122895 ZANHAUNUWSBZNR-RXMQYKEDSA-N 249.295 1.463 0 1 BDAF CCc1[nH]cc(CN(CC)CC)c(=O)c1O 40937757 ILXKUJKKUPBEAV-UHFFFAOYSA-N 224.304 1.485 0 1 BDAF CCOC(=O)C(=O)CC(=O)c1cccc(O)c1 261325057 OIXGQEMYLUVZQT-UHFFFAOYSA-N 236.223 1.097 0 1 BDAF COc1ccc(Nc2cc(C)n[nH]c2=O)cc1 299823004 JGOJBBXTUIWDHO-UHFFFAOYSA-N 231.255 1.831 0 1 BDAF COC(=O)CC[C@H](N)c1nc2cncc(C)c2[nH]1 587259855 NMTQKDMOMJOQHR-QMMMGPOBSA-N 248.286 1.219 0 1 BDAF CC1=CCc2nc3nc(O)nc(O)c3cc2C1 587562057 OLZBPXUZNDQPDO-UHFFFAOYSA-N 229.239 1.481 0 1 BDAF CCNC(=O)CCc1nc2ccc(C)nc2[nH]1 587231045 QTVBYTNOTUYVOS-UHFFFAOYSA-N 232.287 1.335 0 1 BDAF Oc1nc(-c2nc3cccnc3[nH]2)cs1 587018051 RSQRGQXZVBCQNK-UHFFFAOYSA-N 218.241 1.787 0 1 BDAF Cc1cnc([C@H]2NCCc3c(C)ccnc32)o1 963068152 BRYGCRCVHFXOOX-LBPRGKRZSA-N 229.283 1.922 0 1 BDAF CC(=O)c1ccc2c(c1)C[C@@H]([C@@H](C)CO)O2 13462593 HGBVBPVTPLNHEP-SDBXPKJASA-N 220.268 1.821 0 1 BDAF Cc1nnc2nc3ccccc3n2c1O 5748998 GNNPHQOGHVIDIL-UHFFFAOYSA-N 200.201 1.292 0 1 BDAF CCc1c(OC)cc2c(c1O)C(=O)CC[C@H]2O 13373519 NNATXEPYMGAPGR-SECBINFHSA-N 236.267 1.973 0 1 BDAF COC(=O)C(=N)CC(=O)c1ccc(F)c(F)c1 169716242 XQSYBCHPNNWTJV-UHFFFAOYSA-N 241.193 1.730 0 1 BDAF CCCCCc1cnc2nc(N)nc(N)c2n1 224640543 MKBGEZRONFXHEQ-UHFFFAOYSA-N 232.291 1.317 0 1 BDAF CN1[C@H](COc2cccnc2)C[C@H]2C[C@H]21 584625988 ZHQDDVCHGDJTCT-JBLDHEPKSA-N 204.273 1.553 0 1 BDAF Cn1c(CSC2=NCCN2)nc2ccccc21 811114 UUZIHUISLBJPMT-UHFFFAOYSA-N 246.339 1.766 0 1 BDAF CNC(=O)[C@@H](C)n1sc2ccccc2c1=O 6799991 YXOGCTUFQWMCGM-SSDOTTSWSA-N 236.296 1.370 0 1 BDAF COc1cccc(O)c1C(=O)C[C@H](C)C(=O)O 2356283761 AOXHTQMNKFAWCL-ZETCQYMHSA-N 238.239 1.694 0 1 BDAF NC12CC3C[C@@H]4[C@@H]1CC1C[C@@H]2[C@@H](C3)C4(N)C1 100014142 WMBTVDOFORJFEB-SJVZNBRFSA-N 218.344 1.487 0 1 BDAF C[C@@H](O)CC[C@H]1OC(=O)c2ccc(O)cc21 2356575960 IMUDJPJBCPARAW-RDDDGLTNSA-N 222.240 1.765 0 1 BDAF O=C(O)C=C(Cc1ccc(O)cc1)C(=O)O 2356669778 MJCJTSKXDTXRHF-UHFFFAOYSA-N 222.196 1.030 0 1 BDAF CC(=CC=CC[C@H](C)[C@@H](O)CC(=O)O)C(=O)O 2356719954 MFAZHXZFFOFQJM-WPRPVWTQSA-N 242.271 1.435 0 1 BDAF CN(C)[C@H](c1ccc(O)cc1)C1COCOC1 39215607 QFAZLPNLAMGZBL-CYBMUJFWSA-N 237.299 1.615 0 1 BDAF O=C1C[C@@H]2CCc3nn4ccccc4c3C2=NN1 71334192 BFNBAKBYRCMXIJ-QMMMGPOBSA-N 240.266 1.121 0 1 BDAF O=C1NC[C@@H](c2c[nH]cn2)/C1=C\c1ccccc1 238765475 YYZNAKNFVOKYNP-IGEMTJHASA-N 239.278 1.707 0 1 BDAF CCN(CC)c1c(O)c(C)cc2ncnn12 238748715 JURZWJYMRIRQSJ-UHFFFAOYSA-N 220.276 1.590 0 1 BDAF C[C@H](O)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 238763617 JZZFHGHGUGITAS-AVWBDOJWSA-N 226.316 1.632 0 1 BDAF N[C@H](NO)c1cc2c3c(cccc3n1)CC2 587210778 HTRGKEBOKBCCFV-GFCCVEGCSA-N 215.256 1.270 0 1 BDAF CC1(C)Cc2cc3c(O)nc(O)nc3nc2C1 587560882 BEJPAPIJALDVJS-UHFFFAOYSA-N 231.255 1.561 0 1 BDAF O=C1NC2(CCCCC2)[C@@H]2CCCC[C@@H](O)[C@H]12 5566794 ISTPIBPQBJFNCF-IJLUTSLNSA-N 237.343 1.986 0 1 BDAF C/C=C/CC1=CC[C@@H](C2=CC(=O)O[C@@H]2O)OC1 13555723 NPWSBQKQOCNAJZ-BZLCLMNCSA-N 236.267 1.470 0 1 BDAF O=c1[nH]cc(SCc2cccnc2)cc1O 206402246 AWUWWINBQXLGBM-UHFFFAOYSA-N 234.280 1.768 0 1 BDAF CC=C(C)c1cc(OC)c(CO)c(=O)o1 2356326379 WLPQYAGDMJKPTN-UHFFFAOYSA-N 210.229 1.564 0 1 BDAF CNC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 4711945 PYVVAGSJVMIZIE-SNVBAGLBSA-N 238.331 1.304 0 1 BDAF CCC(=O)N[C@H](CO)Cc1ccc(OC)cc1 103271470 DOYZPHSPGTZYIP-NSHDSACASA-N 237.299 1.125 0 1 BDAF O=C1CC(=O)[N+](c2ccccc2)=C2SC=CN12 100776844 NQGNKADQVDXPAK-UHFFFAOYSA-N 245.283 1.664 0 1 BDAF O=C(OC1CCCCC1)c1cccc(=O)[nH]1 28968933 BYXJDCBFAJLZRZ-UHFFFAOYSA-N 221.256 1.864 0 1 BDAF C/C=C(\NC(=O)[C@@H]1CC1(Cl)Cl)C(=O)O 26026799 ATKJWBYYZNCOOO-RTDYNSIBSA-N 238.070 1.285 0 1 BDAF CN1CCN(C2=CS(=O)c3ccccc32)CC1 34822078 QCTUMUYQNMXGIN-UHFFFAOYSA-N 248.351 1.354 0 1 BDAF CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1 35080258 INBUOVBAKJOFAC-ZWNOBZJWSA-N 233.315 1.278 0 1 BDAF CCc1ccc2c3c1CCN3CCNC2 1911581934 PMJQYEIJVQMJCD-UHFFFAOYSA-N 202.301 1.715 0 1 BDAF C[C@]12CCCC[C@@H]3[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3O 238762561 WQIJSJSXRXMCOL-QKFSQAGISA-N 210.317 1.945 0 1 BDAF CN(C)C[C@]1(C)Cc2ccccc2C1=O 299820814 DSQRVIQOBPWZFK-ZDUSSCGKSA-N 203.285 1.993 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(OC)cc2[nH]1 587236151 TUYSZPNRBJHNIB-BDAKNGLRSA-N 245.282 1.421 0 1 BDAF CC[C@]1(C)C[C@H]1c1nc2c(O)nc(=N)[nH]c2[nH]1 586886251 BIUOUERGLVMINQ-ULHQUTTKSA-N 233.275 1.375 0 1 BDAF Nc1ccnc2[nH]c([C@H](O)C3CCOCC3)nc12 586918711 ZTAHIRFURTTWDH-SNVBAGLBSA-N 248.286 1.000 0 1 BDAF Cc1ccc(NC2=NCCN2)c2cc[nH]c12 82109865 BSMVKVIQVISMHM-UHFFFAOYSA-N 214.272 1.847 0 1 BDAF CCC[C@H](O)C/C=C/[C@@H](O)CCCC(=O)OC 1857596797 SLUGLMGEKXEJJI-RHFIQAJLSA-N 244.331 1.798 0 1 BDAF CNC(=O)c1nnc(Cc2ccc(F)cc2)o1 4929019 DLAYDSAYELTMPY-UHFFFAOYSA-N 235.218 1.159 0 3 BDAF Nc1cc(C(=O)NCCO)cc(C(F)(F)F)c1 101006432 ZONXBGHPIQASBZ-UHFFFAOYSA-N 248.204 1.010 0 1 BDAF C1=C(c2cncnc2)[C@@H]2CC[C@@H](CC1)N2 100816269 PAOZWTXNJKJBTG-PWSUYJOCSA-N 201.273 1.774 0 1 BDAF CCCNc1nc(SC)nc2ccnn12 26504033 KYXWHZQMTQUIOY-UHFFFAOYSA-N 223.305 1.668 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=N[C@H](C)[C@@H](C)N12 100918603 OLDNXXDKTXYRCS-HTRCEHHLSA-N 231.303 1.631 0 1 BDAF COc1ccc(-c2ccc3nncn3c2)cn1 61908574 BVDNTASZZZSOKP-UHFFFAOYSA-N 226.239 1.800 0 3 BDAF CN(C)C[C@H](O)COc1cccc2[nH]ccc12 26979310 BTFVABIGYWRRHE-JTQLQIEISA-N 234.299 1.469 0 1 BDAF Cc1ncn2c1Cn1ncnc1-c1ccccc1-2 34604991 KDUFISFQSHXSHF-UHFFFAOYSA-N 237.266 1.801 0 1 BDAF Cc1c(NC2=NCCN2)ccc2c1OCCO2 29466856 BJNQZYVNKAVYSF-UHFFFAOYSA-N 233.271 1.137 0 1 BDAF CCCOc1c(C(=O)OCC)cnc2ccnn12 26491077 ZRDTUNHYBNUPJC-UHFFFAOYSA-N 249.270 1.695 0 1 BDAF CC=C[C@@H]1O[C@H](CCC)[C@H](O)[C@]1(C)CO 2356566888 YMYXQXZNUKSSNV-NOOOWODRSA-N 214.305 1.490 0 1 BDAF CC1(C)CCC[C@]2(O)C3=C(C=C[C@@H]12)C(=O)OC3 2356637383 QYLQQJAXACBYNQ-FZMZJTMJSA-N 234.295 1.967 0 1 BDAF C[C@H](Cc1nc2cnccc2[nH]1)N(C)C 587192039 QVZKATXYKDJPLL-MRVPVSSYSA-N 204.277 1.451 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCOC1)O2 587411376 IQPSIJRCJOXJIL-RNCFNFMXSA-N 247.294 1.948 0 1 BDAF c1nncc2[nH]c(CCOCC3CC3)nc12 587783147 GPXXHZUHPRRNFX-UHFFFAOYSA-N 218.260 1.322 0 1 BDAF CC(C)=CCC[P@](=O)(O)CP(=O)(O)O 1772626156 BSPXRVOEPWOUHN-UHFFFAOYSA-N 242.148 1.748 0 1 BDAF CC1(C)CC(=O)c2cc(C(=O)O)cc(O)c2O1 13460868 QTMDDUQIVXCXGA-UHFFFAOYSA-N 236.223 1.834 0 1 BDAF N[C@H](COCc1ccccc1)Cc1c[nH]cn1 13796536 UFHLBBGYXSGYMU-LBPRGKRZSA-N 231.299 1.496 0 1 BDAF CCN1CCN(c2cccccc2=O)CC1 27994832 KNULZYBZCPAHBP-UHFFFAOYSA-N 218.300 1.189 0 1 BDAF O=C(NC1CC1)[C@H]1CSC(c2cccnc2)=N1 3029722 YIIRARFEHJZCRK-SNVBAGLBSA-N 247.323 1.222 0 3 BDAF aggregator CNc1ccnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27329506 FVPRFUDAOUBLTD-WPRPVWTQSA-N 248.286 1.143 0 1 BDAF COc1ccc(C[C@H]2CCC(=O)O2)cc1O 28131864 CEZQHDADSGTTOP-SECBINFHSA-N 222.240 1.649 0 1 BDAF CCCC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2C 100858385 CXQQPNRSVKJZRF-DCAQKATOSA-N 211.305 1.955 0 1 BDAF O=C(c1cc(F)co1)N1C[C@@H]2CNC[C@H](C2)C1 101570855 OWGROKMAKCBXPP-IUCAKERBSA-N 238.262 1.100 0 1 BDAF CC=Cc1cc2c(c(=O)o1)[C@H](O)C[C@H](C)O2 2356549472 CJYYHIQJJHOGBG-IONNQARKSA-N 222.240 1.877 0 1 BDAF CC(C)(C)NC[C@@H](CO)c1ccc(O)c(N)c1 82303673 ZQTHLHGEWPQGQW-JTQLQIEISA-N 238.331 1.438 0 1 BDAF CN(C)[C@H]1CO[C@H]2Cc3ccccc3[C@H]1O2 254216493 JKIGOMMUIKXZSM-YNEHKIRRSA-N 219.284 1.587 0 1 BDAF Nc1ncc(-c2ccccn2)c(C2CC2)n1 299834955 TUYYPDOIRXUUJS-UHFFFAOYSA-N 212.256 1.998 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cccc(C(=O)O)c2[nH]1 587246428 JNXVAEZLURKUDL-XPUUQOCRSA-N 231.255 1.466 0 1 BDAF COc1nccc2nc(-c3c[nH]ccc3=N)[nH]c12 587249907 RPVIAPBPGLCUTA-UHFFFAOYSA-N 241.254 1.441 0 1 BDAF COc1cc2nc(C[C@@H](C)O)[nH]c2cc1C 586888771 CRFBUOZVKNZZEE-MRVPVSSYSA-N 220.272 1.803 0 1 BDAF Oc1nc(-c2nc3ccnc(O)c3[nH]2)cs1 587017563 LYOPCBNOLQEFHN-UHFFFAOYSA-N 234.240 1.493 0 1 BDAF CC[C@@H]1OCCC[C@@H]1c1nc2cnnc(O)c2[nH]1 586914504 WCDCXTGZTUMCQK-CBAPKCEASA-N 248.286 1.731 0 1 BDAF CCN(CC)C(=O)/C=C/c1ccc(O)cc1O 1857563227 MUVKMPNGDZPBBV-SOFGYWHQSA-N 235.283 1.979 0 1 BDAF CCCOC(=O)c1cnc2ccnn2c1O 13685812 XZCJXTAOVONENY-UHFFFAOYSA-N 221.216 1.002 0 1 BDAF N=c1cc(NCc2ccccc2)c(C(N)=O)c[nH]1 1857615798 FAFNENJKJBXVJJ-UHFFFAOYSA-N 242.282 1.205 0 1 BDAF NC(=O)c1nnsc1Nc1ccccc1 9323 ONVQBYZVYMROCS-UHFFFAOYSA-N 220.257 1.381 0 1 BDAF O=C1N[C@@H](c2ccc(O)cc2)[C@@H]2CC[C@@H]1C2 105491752 FCNHGISFSWEVED-FOGDFJRCSA-N 217.268 1.979 0 1 BDAF CC(C)C(=O)OCn1oc(=O)c2ccccc21 28225007 KNGSHSBZWVJOEB-UHFFFAOYSA-N 235.239 1.751 0 1 BDAF COC(=O)/C=C1\OC(=O)C(c2ccccc2)=C1O 64447694 RLGJTZHOAFYTDY-CLFYSBASSA-N 246.218 1.569 0 1 BDAF O=C1[C@H]2C[C@@H](CN3CCCC=C23)[C@H]2CCCCN12 2356642927 ZNPIGJLCHSRBBI-RWMBFGLXSA-N 246.354 1.997 0 1 BDAF CC1=C(N)c2ccccc2N[C]1N(C)C 2356839970 YYLXRWHDCIWPIQ-UHFFFAOYSA-N 202.281 1.853 0 1 BDAF CCC[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 34546408 WGXZDWDHFVAHOI-LURJTMIESA-N 218.264 1.105 0 1 BDAF CC[C@@H]1O[C@H](C(C)C)Cc2[nH][nH]c(=O)c21 199212627 SWNFOIRXDKAAMW-IUCAKERBSA-N 210.277 1.751 0 3 BDAF O=C(c1ccccc1)[C@@H](O)[C@@H](O)c1ccccc1 95619456 QOFVVEZPQRISRL-ZFWWWQNUSA-N 242.274 1.964 0 1 BDAF endogenous,in-man NC(=S)c1cc2c3c(cccc3n1)CC2 587216351 AEOXXMQWJTUTBZ-UHFFFAOYSA-N 214.293 1.968 0 1 BDAF C[C@@H]1CCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1 6030842 PLHJPQNLCWFPFY-OUZGJDHNSA-N 228.288 1.160 0 1 BDAF O=C1NCCC=C1CC(=O)c1ccc(O)cc1 13462431 OPXGVSONLRUDAA-UHFFFAOYSA-N 231.251 1.411 0 1 BDAF biogenic,in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C1=NNC(=S)N[C@@H]12 169300415 FCMQBUDYIOJDQG-AMXGMDGSSA-N 223.345 1.645 0 1 BDAF CN(C)[C@@H](c1cccc(O)c1)C1COCOC1 169323004 WEDRTLIYFUFLOG-ZDUSSCGKSA-N 237.299 1.615 0 1 BDAF CN1CCC2=C(C1)c1nsnc1SC2 21235 WRBQCJLTQVVWLA-UHFFFAOYSA-N 225.342 1.733 0 1 BDAF CCS[C@@H]1CC[C@H]2N[C@H]1C[C@H]2C(=O)OC 101208476 AHPPWALLNNTVTD-DOLQZWNJSA-N 229.345 1.422 0 1 BDAF CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1 28572224 JNZHAUJHSDEZCK-VHSXEESVSA-N 223.297 1.863 0 1 BDAF COC(=O)C[C@@H]1CC[C@@H](c2cc(C)no2)N1C 26404833 YVDTXXKBBTVDBU-UWVGGRQHSA-N 238.287 1.681 0 1 BDAF CNC(=O)c1cccc2c1CC[C@H]2c1ncc[nH]1 29046379 SIMGMPZLDHYMNW-LLVKDONJSA-N 241.294 1.847 0 1 BDAF C/C=C1/C(=O)N2C(C(=O)O)=C3CCCC[C@@H]3[C@@H]12 28105445 CIJAZLWHLDAZJS-MBHBDPKOSA-N 233.267 1.686 0 1 BDAF O=C(O)CNC(=O)C=Cc1c[nH]c2ccccc12 2356662739 DUIFVCFSAWHIOD-UHFFFAOYSA-N 244.250 1.382 0 1 BDAF O=C(O)[C@]12C[C@@H]3C[C@H](C1)[C@@H]2C=C3P(=O)(O)O 195431594 SXBBKMOVSMMCCS-NUMRIWBASA-N 244.183 1.179 0 1 BDAF C[C@@H](O)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 238737512 MGKALPYWYBAWNU-HKWYWNIPSA-N 226.316 1.632 0 1 BDAF CCNC(=O)CCc1nc2cccc(O)c2[nH]1 587230697 LUUWTRCEDYBASJ-UHFFFAOYSA-N 233.271 1.337 0 1 BDAF CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](N)N=O 957689040 SPGDGOUIQOKFEC-DTWKUNHWSA-N 243.307 1.827 0 1 BDAF COc1c[nH]c2c(OC)ccc(OC)c2c1=O 5853753 XFMAHMQJKAIPGX-UHFFFAOYSA-N 235.239 1.554 0 1 BDAF CC(C)NC(=O)C(=O)c1c(O)[nH]c2ccccc12 15848202 GQFIJKSBSZLKBA-UHFFFAOYSA-N 246.266 1.581 0 1 BDAF BrC1=NO[C@@H]2[C@@H]3CC[C@@H](C[C@@H]12)N3 169301848 JVMOFQGPXYZTAZ-VZFHVOOUSA-N 231.093 1.234 0 1 BDAF COC1=NCC(=O)N(C)c2ccc(Cl)cc21 3621877 TZPLDIZBSIRGMA-UHFFFAOYSA-N 238.674 1.709 0 1 BDAF O=C1SCCC(=O)N2[C@H]1C[C@H]1CCCC[C@@H]12 28107297 YFJIONQWNQWANX-UTLUCORTSA-N 239.340 1.810 0 1 BDAF CC[C@@H]1O[C@](O)(CC)[C@H](C)[C@H](O)[C@@H]1C 2356489952 QDJKQVLUTJJLAC-KAMPLNKDSA-N 202.294 1.527 0 1 BDAF CC(C)(C)[C@H](N)c1nc2cc[nH]c(=N)c2[nH]1 587258493 DTDWHKNJVIVTEZ-MRVPVSSYSA-N 219.292 1.416 0 1 BDAF Nc1cnc(-c2nc3nccc(Cl)c3[nH]2)nc1 587252983 WMZUZHDGMOKPHO-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF Cc1cccc2c1oc(=O)c1c(O)cc(=O)oc12 66448809 ZSKUUTCQECXUJS-UHFFFAOYSA-N 244.202 1.913 0 1 BDAF NCc1cc(=O)c2cc(-n3cccn3)ccc2o1 1857562187 KQLTZDYLLDOGIX-UHFFFAOYSA-N 241.250 1.437 0 1 BDAF COc1cc(O)c2c(=O)c(CO)c(C)oc2c1 13484886 VNPAXPBNMQPWKD-UHFFFAOYSA-N 236.223 1.308 0 1 BDAF CCN(C)C(=O)Oc1ccc2c(c1)C[C@H](N)CC2 13492238 WKBSDSIQLLUCRW-GFCCVEGCSA-N 248.326 1.953 0 1 BDAF CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 13736438 WWYMBEJVZNFJCX-ZJUUUORDSA-N 244.287 1.176 0 1 BDAF COC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)O[C@@H]1C 13783103 YKGSFWJBAXDIPM-DVVUODLYSA-N 249.266 1.645 0 1 BDAF COc1c(O)cc2c(c1OC)[C@H](C)N(C)CC2 14724842 GOEBXOBEDOSHAB-QMMMGPOBSA-N 237.299 1.958 0 1 BDAF Cc1cnccc1NC(=O)Nc1nc(O)cn1C 169719815 ACFVCICQJNUBAB-UHFFFAOYSA-N 247.258 1.473 0 1 BDAF O=NCC1=NCCN1Cc1ccccc1 169726209 PQTDERSVPZDZIC-UHFFFAOYSA-N 203.245 1.667 0 1 BDAF CC(=CCc1cc(C=CC(=O)O)ccc1O)CO 2356590632 WIONBNBDOOYIGS-UHFFFAOYSA-N 248.278 1.971 0 1 BDAF COc1c(C=O)c(O)cc2c1CO[C@H](C)C2 2356859776 TYLXVDDUSIFWMY-SSDOTTSWSA-N 222.240 1.675 0 1 BDAF COCCCNc1nccn2ccnc12 61902603 JXDUETTVAZSCEG-UHFFFAOYSA-N 206.249 1.178 0 3 BDAF O[C@H]1CCc2ccccc2[C@@H]1n1ccnn1 66098941 BVJOKFPIDVDDOH-RYUDHWBXSA-N 215.256 1.175 0 1 BDAF CC(C)=CC[C@@]1(C(=O)O)C=C(CO)C[C@H]1O 197923077 UUMWBQSWKYTAJH-ZYHUDNBSSA-N 226.272 1.097 0 1 BDAF CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O 96908053 JIMJRRKWNUZDBN-CYBMUJFWSA-N 244.338 1.528 0 1 BDAF CCNC(=S)NC[C@@H]1CCc2ccccc2N1 473113849 KMWIKPIHIUYDEI-NSHDSACASA-N 249.383 1.897 0 1 BDAF CN1CCC(c2cccccc2=O)CC1 27998573 WWMPIXLIJOSIMP-UHFFFAOYSA-N 203.285 1.856 0 1 BDAF Nc1nnc(-c2nnc(O)c3ccccc23)s1 108513 OZSAVGJKYNBHFY-UHFFFAOYSA-N 245.267 1.436 0 1 BDAF CC(C)N1CCc2c(C3CC3)nc3ncnn3c21 28006564 SYNZPBRXPAAQJZ-UHFFFAOYSA-N 243.314 1.773 0 1 BDAF COc1ccc(C(=O)OC2=CC(=O)N(C)C2)cc1 72184650 SQRRHABEEPWWIR-UHFFFAOYSA-N 247.250 1.208 0 1 BDAF C[C@@H]1CCC[C@]2(CCC[C@H](CO)O2)O1 196600784 XJYMRZITOLWEFW-MXWKQRLJSA-N 200.278 1.833 0 1 BDAF C=[S@](N)(=O)c1ccccc1Br 226158128 KGASXIDUPZEPJG-NSHDSACASA-N 234.118 1.398 0 1 BDAF CC(C)Cn1c(=O)sn(C(C)(C)C)c1=O 84725761 AFLCISHGCXVRNT-UHFFFAOYSA-N 230.333 1.483 0 1 BDAF C[C@H](O)CCC1=C(CO)C[C@@H](O)CC1(C)C 96917017 LKWMZVHVTJJXJZ-GXSJLCMTSA-N 228.332 1.617 0 1 BDAF Cc1cc(C)n(C[C@@H](C)C(=O)N(C)C)n1 621476505 IZNWYMMYEYZSCO-MRVPVSSYSA-N 209.293 1.224 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](F)C3 587369542 KHEUVAYQJSTSEG-ZCFIWIBFSA-N 235.218 1.263 0 1 BDAF C[C@@H]1O[C@H]1c1nc2ccc(C(N)=O)cc2[nH]1 586917634 UDEMHJDJMDUOQA-SSDLBLMSSA-N 217.228 1.122 0 1 BDAF CCNC(=O)CCc1nc2cncc(OC)c2[nH]1 587230839 NERCEDVSMMHJMD-UHFFFAOYSA-N 248.286 1.035 0 1 BDAF C=C1NC(=O)n2nc(C)c(Br)c2N1 957569326 AKVITCSOLFMCLQ-UHFFFAOYSA-N 243.064 1.408 0 1 BDAF CC[C@@H]1C(=O)N(C)C[C@@H]1Cc1cncn1C 13447163 WNYVRXJDBXLEMN-ONGXEEELSA-N 221.304 1.077 0 1 BDAF O=C1c2c([nH]c3ccccc3c2=O)-c2cccn21 14684863 QFTHRUCJNWMSRD-UHFFFAOYSA-N 236.230 1.999 0 1 BDAF C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(F)F 169973924 KPQISZKOTPKWCQ-WPRPVWTQSA-N 240.062 1.028 0 1 BDAF CC(C)(C)C1=C2C(=O)c3ccccc3[C@]2(O)ON1 3199488 REXKVTUXZRAYCD-AWEZNQCLSA-N 245.278 1.863 0 1 BDAF CC(=O)CN1Cc2ccccc2C[C@H]1C(=O)O 6750275 OGMSUALUJZBOGH-LBPRGKRZSA-N 233.267 1.087 0 1 BDAF C[C@H]1N=C(N)C(c2nc3ccccc3n2C)=C1O 101894334 GIARKVRCQSNJCF-SSDOTTSWSA-N 242.282 1.602 0 1 BDAF Cc1coc2c(c1=O)[C@H]1CC[C@H](C2)N1C 100900347 ODQUOOUDMCGJCX-RKDXNWHRSA-N 205.257 1.640 0 1 BDAF in-vitro COc1cccc(N2CCCC(=O)N2)c1 28767955 JZKSJMRGTAKBRO-UHFFFAOYSA-N 206.245 1.327 0 1 BDAF C/C=C(\NC(=O)[C@@H]1C[C@@]1(C)C(C)C)C(=O)O 26026082 KKCBZCHLCHUXCW-BRUOXLLUSA-N 225.288 1.773 0 1 BDAF CC[C@H](C)C(NC(=O)[C@@H]1CCCN1)=C(O)O 69487790 XJVYBNKSRIDTDB-YUMQZZPRSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro CN(C)CCN1C(=O)[C@@H]2C=CC=C3C=CC=C1[C@H]32 28713241 ULWFQRQZVZORGC-TZMCWYRMSA-N 242.322 1.573 0 1 BDAF CC1(C)O[C@H]1COc1ccc(C(=O)O)cc1 34259616 IPVMXYKINISIOK-JTQLQIEISA-N 222.240 1.941 0 1 BDAF C[C@H](CCOC(=O)N1CC[C@H]1C)N(C)C 40860014 DFWFSPIOWBIFQT-NXEZZACHSA-N 214.309 1.557 0 1 BDAF in-vitro CCCC[C@H]1OC(=O)[C@H]2[C@@H]1OC(=O)[C@@H]2C 85549604 AKGDZWRMFDLKFE-FNCVBFRFSA-N 212.245 1.280 0 1 BDAF CC(=O)Nc1n[nH]c(=O)cc1-c1ccccc1 95605352 SZFFFKYNIZCDRA-UHFFFAOYSA-N 229.239 1.395 0 1 BDAF CNc1cncc([C@@H]2CCCN(C)C2)n1 621431518 NKXAWBMJQKUMTJ-SECBINFHSA-N 206.293 1.328 0 1 BDAF Oc1nccc2nc(COC(F)(F)F)[nH]c12 587123424 IFWIVUMBJULASR-UHFFFAOYSA-N 233.149 1.700 0 1 BDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(F)cc2[nH]1 587235548 OGCCZSMNKUAOTH-JGVFFNPUSA-N 233.246 1.552 0 1 BDAF Cc1cccc(NC(=O)C[C@@H](N)N=O)c1C 957756688 IJSQRDZEGTVLGV-JTQLQIEISA-N 221.260 1.683 0 1 BDAF O=C(O)C/C=C1\NC(=O)c2ccccc2N1 957725146 HGJHVYHOHBXRPV-UITAMQMPSA-N 218.212 1.158 0 1 BDAF COc1ccccc1NC(=O)[C@@H](N=O)C(C)=O 957688437 KXXDIXGKALOJLI-JTQLQIEISA-N 236.227 1.358 0 1 BDAF C[C@]1(CO)NCCc2cc(Cl)ccc21 963381642 XOYPXCWAZSJGKV-LLVKDONJSA-N 211.692 1.693 0 1 BDAF COc1cc2c3c([nH]c2cc1F)C(=O)NCC3 13118297 XXHZZFPPMBYCIH-UHFFFAOYSA-N 234.230 1.602 0 3 BDAF C1=NC(=C2SNN=C2c2ccccc2)N=C1 13119623 ZYDLOKOHCBCHGG-UHFFFAOYSA-N 228.280 1.966 0 3 BDAF C[C@H]1CN(c2cccc(Cl)n2)NC(=O)N1 13759094 QVFPFVBPNCESQD-LURJTMIESA-N 226.667 1.158 0 1 BDAF O=C1OCC[C@@]12Cc1cc(Cl)ccc1O2 169324356 ZCDOJQGJTHWQDO-LLVKDONJSA-N 224.643 1.961 0 1 BDAF CCCN1C[C@@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@H]21 58640830 DWPJTKDZJDLEJR-YWPYICTPSA-N 248.370 1.822 0 1 BDAF COC1=CCCN(NC(=O)c2ccccc2)C1 26015307 GHFYYFRPDXCMTF-UHFFFAOYSA-N 232.283 1.567 0 1 BDAF C/C=C(\NC(=O)COc1ccccc1)C(=O)O 26025667 AEXYUTFFRRYCCJ-SGAXSIHGSA-N 235.239 1.170 0 1 BDAF COc1cc2c(cc1O)CC[C@@H](C(=O)O)O2 28465807 KVHACXJQYOXWNB-QMMMGPOBSA-N 224.212 1.179 0 1 BDAF CN1C=CC(c2ccn(C)c(=O)c2)=CC1 2356863438 VGEGWLZASUOKMM-UHFFFAOYSA-N 202.257 1.228 0 1 BDAF CC[C@H](C(N)=O)N(S)C(=S)C1CC1 27632076 VMQAJLYXKFMJRD-ZCFIWIBFSA-N 218.347 1.135 0 1 BDAF Nc1nc2ncncc2cc1-c1cccnc1 27307876 GVPSXUBSTKVERI-UHFFFAOYSA-N 223.239 1.669 0 1 BDAF O=c1[nH]c2nonc2nc1Nc1cccc(F)c1 1911575346 WSSNLBHSXMMXDG-UHFFFAOYSA-N 247.189 1.189 0 1 BDAF CN(C)C(=O)Cc1nc2ccc(F)cc2[nH]1 587196661 ARRROFCWYAKCBK-UHFFFAOYSA-N 221.235 1.333 0 1 BDAF CC(C)(C)OC(=O)NC(C)(C)[C@@H](N)N=O 957671158 CFBXVCIAOLZQEI-LURJTMIESA-N 217.269 1.341 0 1 BDAF CC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 17211204 WZTMXURDBJHVLQ-CVPUBMOQSA-N 242.271 1.206 0 1 BDAF COP(=O)(OC)C(=O)c1ccco1 103190569 BBHVGPZHALKGLR-UHFFFAOYSA-N 204.118 1.906 0 1 BDAF O=c1n(-c2ccccc2)nnn1-c1ccccc1 2541210 IREZYZSLCOVOSZ-UHFFFAOYSA-N 238.250 1.418 0 1 BDAF C/C=C(\NC(=O)CC1=CCCCC1)C(=O)O 26025660 LVWPKTNONVAFRK-SGAXSIHGSA-N 223.272 1.982 0 1 BDAF COC[C@H](O)Cn1c(C(C)=O)nc2ccccc21 28765598 IBIKYFHPQMRJAH-SNVBAGLBSA-N 248.282 1.246 0 1 BDAF COc1ccc2c(c(=O)c1O)COC(C)=C2 2356322737 ALSNOHDARCSIRM-UHFFFAOYSA-N 220.224 1.652 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C 2356328292 RLTGJZSHBMKGOY-WEUSMINFSA-N 242.315 1.218 0 1 BDAF C[C@]1([C@H]2CC=C(C(=O)O)CC2)CCC(=O)O1 2356470571 GCRYIBHWJUPUMP-JOYOIKCWSA-N 224.256 1.893 0 1 BDAF CC(C)(C)NC(=O)[C@@]1(C)CCC(=O)N1C1CC1 72135741 AKOLGJXNYNAUHL-CYBMUJFWSA-N 238.331 1.445 0 3 BDAF COC(=O)/C=C/C(=O)Nc1c(C)cccc1C 49035676 FYOMGRJFXLZDTA-BQYQJAHWSA-N 233.267 1.971 0 1 BDAF Cc1cccc([C@H]2C(=O)NC(=O)[C@@H]3CCCN32)c1 96939107 SYABSBQUJWZFMI-RYUDHWBXSA-N 244.294 1.157 0 1 BDAF O=C(O)c1cc2c([nH]c3ccccc32)c(=O)[nH]1 96086351 BQURACGVTWIJNT-UHFFFAOYSA-N 228.207 1.708 0 1 BDAF N=C(N)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912482 TYALNGJUZHCTQM-MRVPVSSYSA-N 230.271 1.351 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)CCCCC3 587562358 YBMOKDPLTWMHSV-UHFFFAOYSA-N 231.255 1.705 0 1 BDAF O[C@H]1CC[C@@H](c2nc3cnccc3[nH]2)CC1 586897035 VWJDYCIALIAXTE-DTORHVGOSA-N 217.272 1.976 0 1 BDAF C[C@H](F)[C@H](N)c1nc2ccc(C(=O)O)cc2[nH]1 587124912 PRTFCVQQLVDJFP-CDUCUWFYSA-N 237.234 1.619 0 1 BDAF O=c1cc(/C=C/c2cc(O)cc(O)c2)occ1O 1857775328 HBUYINNDKULSLR-OWOJBTEDSA-N 246.218 1.927 0 1 BDAF CCOP(=O)(OCC)[C@@H]1C[C@@H](C)OC1=O 5839031 OMDRJFRRFUFZOJ-HTQZYQBOSA-N 236.204 1.957 0 1 BDAF CCC[C@H](NC(C)=O)C(=O)OC(C)C 169334360 DOXBERJIILYJNF-VIFPVBQESA-N 201.266 1.243 0 1 BDAF CC1(C)O[C@]2(C)CC[C@H]1[C@@](O)(CCCO)C2 2356369056 PKSLOXTVYYJVNK-RAIGVLPGSA-N 228.332 1.858 0 1 BDAF O=C1CCCCCC(=O)CC(=O)OCC1 2356442897 UAHICOUTFYHJMM-UHFFFAOYSA-N 212.245 1.412 0 1 BDAF CCCc1nc(C)c2cnn(CC3CC3)c(=O)n12 29408090 HGTOHAAQUARBQB-UHFFFAOYSA-N 246.314 1.562 0 1 BDAF COC(=O)C=CC[C@@H](O)CCCCC[C@@H](C)O 2356808148 YMVOPCVZPBIGSM-NEPJUHHUSA-N 244.331 1.798 0 1 BDAF CC[C@@H]1C(=O)N[C@H]1Oc1ccc(C(=O)O)cc1 27737757 VPRPJXTYFZOMAK-KOLCDFICSA-N 235.239 1.246 0 1 BDAF COc1cc(O)c2c(c1)[C@H](O)[C@H](C)CC2=O 1911572264 SAILRNIIGOBTGD-SREIQFSDSA-N 222.240 1.657 0 1 BDAF O=C(c1cc(Cl)co1)N1C[C@@H]2CNC[C@H]2C1 95575834 HLOGNWFNJMJTFF-YUMQZZPRSA-N 240.690 1.224 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(C(C)C)O2 587403075 DYFDMAJGEVLCFE-AWEZNQCLSA-N 249.310 1.930 0 1 BDAF Nc1ncccc1Cc1nc2cccnc2[nH]1 587253138 AKHLMVLXPDWGKI-UHFFFAOYSA-N 225.255 1.526 0 1 BDAF Cc1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2n1 586916784 OSZSWXGQLVWDII-NSHDSACASA-N 247.298 1.726 0 1 BDAF CN1[C@@H](c2ccccc2)CCOS1(=O)=O 12473155 BLSSWNPSFQMEMT-SNVBAGLBSA-N 227.285 1.325 0 3 BDAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2C 14590251 FSTVJNLNEVDORU-YVKACMENSA-N 239.315 1.092 0 1 BDAF O=C1C=C/C(=C/[C@@H](O)[C@H](O)c2ccccc2)O1 15262668 XDLSRIVPCBODNQ-OTNFAFMVSA-N 232.235 1.078 0 1 BDAF O=C(OCC1CCCC1)P(=O)(O)O 3653710 PWHHWCVHXHRXMX-UHFFFAOYSA-N 208.150 1.491 0 1 BDAF C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N21 28571457 PKOPGQYFQBKBPB-APPZFPTMSA-N 223.707 1.458 0 1 BDAF CC(=O)O[C@@]12C[C@@H]3C[C@H](C1)[C@H](CC3=O)C2 100496792 KARONVNTUROYQT-SVDPJWKOSA-N 208.257 1.697 0 1 BDAF CCc1cnn2c(N)cc([C@@H]3CCCNC3)nc12 66259697 WBFNTXRPIPRJPF-SNVBAGLBSA-N 245.330 1.341 0 1 BDAF Cc1cnc([C@H]2CN3CC[C@@H]2C3)c(C)n1 26828077 FLROAPRZXBQHPB-MNOVXSKESA-N 203.289 1.513 0 1 BDAF CC=C1C[C@@H](C)[C@@](C)(C(=O)OC)OC1=O 2356671967 QOGMUCMPFUUPLG-HQJQHLMTSA-N 212.245 1.447 0 1 BDAF CC[C@H](C)[C@H](N)C(=O)N1CCCC1=C(O)O 69487223 BPKBPSVIQZURTE-CBAPKCEASA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro O=C1O[C@H]2C[C@@H](c3ccccc3)O[C@@H](C2)[C@@H]1O 2356772601 CZNUNTJCOFEAPI-BJDJZHNGSA-N 234.251 1.193 0 1 BDAF O=S(=O)(C[C@@H]1CS1)c1ccccc1 34768859 HVODOKLFAPDIBQ-QMMMGPOBSA-N 214.311 1.576 0 1 BDAF O=C1C=C/C(=C\[C@H](O)[C@@H](O)c2ccccc2)O1 36427198 XDLSRIVPCBODNQ-GAYDMYCYSA-N 232.235 1.078 0 1 BDAF Cc1ccc2nc3cc(C(=O)O)[nH]n3c(=O)c2c1 136639248 VYMBZUNQAUDDST-UHFFFAOYSA-N 243.222 1.182 0 1 BDAF c1c(OC[C@@H]2CCN2)noc1COCC1CC1 95553696 ZKRLFWVBAKQULM-JTQLQIEISA-N 238.287 1.342 0 1 BDAF Cc1ccnc2c1CCN[C@@H]2c1ccnn1C 963091257 UPTOVSIBGXEQEI-CYBMUJFWSA-N 228.299 1.359 0 1 BDAF O=[S@@]1CCn2cc(-c3ccc(O)cc3)nc21 216041968 NMXAEISGUNNZIP-MRXNPFEDSA-N 234.280 1.377 0 1 BDAF C/C=C/c1oc(=O)c(C)c(OC)c1CO 13398447 CDQMQUYUWYGWRR-SNAWJCMRSA-N 210.229 1.482 0 1 BDAF COCC[C@H]1C(=O)NN(c2ccccc2)C1(C)C 13821651 YIJHPDAARSRNLX-LBPRGKRZSA-N 248.326 1.969 0 1 BDAF CCC[C@@]1(C2=NCCN2)COc2ccccc2O1 26002157 AQZHHOSUKLKRDY-AWEZNQCLSA-N 246.310 1.998 0 1 BDAF CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@H](O)[C@H]2[C@H]1O 238760181 FTIVKFWFAQMVTF-VXUPGSCNSA-N 242.359 1.696 0 1 BDAF CCCc1nccnc1[C@@H]1CN2CC[C@H]1C2 253697641 BAWYEFKZQWTWQQ-WDEREUQCSA-N 217.316 1.848 0 1 BDAF O=C1Cc2cc(-c3cccnc3)ccc2C(=O)N1 653718377 XQOOBYGYMCTAER-UHFFFAOYSA-N 238.246 1.561 0 1 BDAF CN(C)C(=O)Cc1nc2cc(Cl)ncc2[nH]1 587197163 KKRVWGCASJKBCC-UHFFFAOYSA-N 238.678 1.242 0 1 BDAF COc1ccc2[nH]cc3c2c1C[C@@H](NC(C)=O)C3 13762983 PXAVOXIFTCTBHZ-JTQLQIEISA-N 244.294 1.780 0 1 BDAF COc1cc2ccn(C)c(=O)c2c(OC)c1O 13385594 OJLLODMRNXRZIT-UHFFFAOYSA-N 235.239 1.261 0 1 BDAF biogenic,in-vitro N[C@]1(C(=O)O)C[C@@H]2C[C@@H]1c1ccccc12 169339703 JUPLZXSOBSRGGE-HNBZJPLGSA-N 203.241 1.443 0 1 BDAF CC1(C)[C@H]2CC[C@]1(C)C1=NNC(=S)N[C@@H]12 105042101 FCMQBUDYIOJDQG-MVKOHCKWSA-N 223.345 1.645 0 3 BDAF CC1(C)Cc2ccccc2/C(=C(\N=O)C(N)=O)N1 104027107 SYGBGVGVHRKDJQ-ZHACJKMWSA-N 245.282 1.531 0 3 BDAF O[C@H]1C[C@H]2C=Nc3ccccc3C(=S)N2C1 27859146 HAWSMWCBVUKADH-IUCAKERBSA-N 232.308 1.513 0 1 BDAF CCCC[C@@H](O)C=C[C@H]1CC=CC(=O)O1 2356625119 AKDFAXNMDAJWDL-GHMZBOCLSA-N 210.273 1.965 0 1 BDAF NCC1(Cc2nn[nH]n2)CCCCCCC1 36175894 YVNUDUCDQCESMR-UHFFFAOYSA-N 223.324 1.432 0 1 BDAF NC(=O)[C@@H]1CCC(=O)N1[C@H]1C[C@H]1c1ccccc1 84757640 WPXDOEOFMJWTQB-SRVKXCTJSA-N 244.294 1.019 0 1 BDAF in-man O=C(O)[C@H]1[C@@H]2C=C[C@H](CCC2)[C@@H]1C(=O)O 195212149 QBJJTDMZVRHAPP-JBDRJPRFSA-N 210.229 1.374 0 1 BDAF Cc1cc(O)c(=O)c(O)cc1C(=O)C(C)C 299822604 CZZGGQBADMMIHS-UHFFFAOYSA-N 222.240 1.605 0 1 BDAF Cc1oc2cc(CO)cc(O)c2c(=O)c1O 13484878 QVEAUJZPGPUBRC-UHFFFAOYSA-N 222.196 1.005 0 1 BDAF CCCCOc1c(C(=O)OC)cnc2n[nH]cc12 13535770 XSVQVFBIALCLSG-UHFFFAOYSA-N 249.270 1.923 0 1 BDAF Cc1cc([C@@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F 17254472 VZSIWTWOIQVYAZ-SDDRHHMPSA-N 244.237 1.456 0 1 BDAF Cc1cc(O)c([C@H](O)c2ccccn2)cc1O 1646049 GUBATRMIVDTBKK-ZDUSSCGKSA-N 231.251 1.883 0 1 BDAF NC(=S)Nc1nc(=S)[nH]c2[nH]ccc12 6584964 WFEMUIPZUVIHKA-UHFFFAOYSA-N 225.302 1.276 0 1 BDAF NC1CCC(C[C@@H](C(=O)O)c2c[nH]cn2)CC1 26248994 QDWZLLMKOBKAAN-UDNWOFFPSA-N 237.303 1.486 0 1 BDAF COCCNc1nc(-c2ccccc2F)no1 21630028 QINBWPXBNNETED-UHFFFAOYSA-N 237.234 1.934 0 1 BDAF CC=C[C@@H]1OC(=O)[C@H]2C[C@@H](O)[C@H](C=CC)O[C@H]12 2356523872 HYIOVPCFUNFYCR-OSUNSFLBSA-N 238.283 1.199 0 1 BDAF Cc1cc(Cc2cnc(N)nc2N)cc(C)c1N 27105047 XZAPCAGZHHGYIE-UHFFFAOYSA-N 243.314 1.431 0 1 BDAF CCC[C@H](O)[C@H](O)C=CC[C@H]1OC(=O)C[C@@H]1C 2356693997 SUNFUEXEDPIITD-NNYUYHANSA-N 242.315 1.406 0 1 BDAF COc1ccc(C[C@@H]2NC(=O)[C@@H](N)C2(C)C)cc1 2356824976 HAJBMJIKJOJQTF-NWDGAFQWSA-N 248.326 1.090 0 1 BDAF O[C@@H]1C[C@H]2C[C@H](c3ccc(Cl)nc3)[C@@H](C1)N2 261100016 GDXUHGVVRIPSQZ-LNFKQOIKSA-N 238.718 1.704 0 1 BDAF C[C@H](CCc1nc2cncnc2[nH]1)CC(=O)O 587963256 RKMQFDZWJRXKNU-SSDOTTSWSA-N 234.259 1.396 0 1 BDAF Clc1c[nH]c2nc([C@H]3CCOC3)nc-2n1 586912902 XRQQBMPHRDVIIT-YFKPBYRVSA-N 224.651 1.462 0 1 BDAF CC(C)(C)CNC(=O)Nc1ncnc2[nH]ncc12 169338991 XEYLCADYFABSFA-UHFFFAOYSA-N 248.290 1.521 0 1 BDAF O=C(O)/C=C/C=C/CC[C@H](O)CCCCO 3653030 GVIMYWNWIIWNBB-VFUYWFNJSA-N 228.288 1.487 0 1 BDAF in-vitro Cc1ccc(-c2nnn(CC[C@@H](C)O)n2)cc1 474608415 LMBFOQGCRBWCPD-SNVBAGLBSA-N 232.287 1.419 0 1 BDAF CN1[C@@H]2CC[C@@H]1CN(c1ccc(Cl)nn1)C2 100921355 ZOZGTWZJLDWVPI-RKDXNWHRSA-N 238.722 1.413 0 1 BDAF CCCCNc1cc(-c2nc(N)n[nH]2)ccn1 29394828 OMICIRCDWVOJFA-UHFFFAOYSA-N 232.291 1.661 0 1 BDAF COCc1c(O)cccc1C=C[C@H](O)[C@H](C)O 2356721771 OACLBOXVALMZFJ-CABZTGNLSA-N 238.283 1.294 0 1 BDAF CC(C)=CC[C@@]12C=C(C(=O)O)C[C@H]1OC2=O 2356723948 XYNBKIVTFGGLMN-BXKDBHETSA-N 222.240 1.669 0 1 BDAF O=c1c2ccccc2nc(-c2ccco2)n1O 71294638 QDFBJYRNAUFDRK-UHFFFAOYSA-N 228.207 1.894 0 1 BDAF CN1C=CN(CCN2CCCCC2)/C1=C/N=O 196516288 JZRZMOJZDZMMTM-VAWYXSNFSA-N 236.319 1.756 0 1 BDAF CN1C(=O)c2cc3ccccc3c(=O)n2C1=O 238760691 IDMYNLZBTJJKQK-UHFFFAOYSA-N 228.207 1.055 0 1 BDAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)O)[C@@H](C2)C3=O 587449989 LGSHNMXQHVFXHE-IMIVBSTGSA-N 248.278 1.582 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(O)cc2[nH]1 587235883 RPFDRUQERJHMRS-SFYZADRCSA-N 231.255 1.118 0 1 BDAF COCC(=O)Cc1nc2ccccc2[nH]1 587563597 VHMWTVJCKLXHKY-UHFFFAOYSA-N 204.229 1.321 0 1 BDAF COCC(=O)Cc1nc2cccc(O)c2[nH]1 587562856 HTMWPRLNTDLHTK-UHFFFAOYSA-N 220.228 1.027 0 1 BDAF CCOC(=O)Cc1nc2cc(OC)ncc2[nH]1 587777801 YIFYWNUMOJRPQC-UHFFFAOYSA-N 235.243 1.072 0 1 BDAF Cc1ccnc2c1CCN[C@@]21C[C@H]2CO[C@@H](C1)O2 963084787 HDLCSPBJJUIARY-ZKYQVNSYSA-N 246.310 1.266 0 1 BDAF C[C@H]1C[C@@H](O)[C@H](O)[C@@H](Sc2ccccc2)O1 95921610 CPLHPMJQEAMSCN-ZDDJMSTPSA-N 240.324 1.635 0 1 BDAF O=C1OC[C@H]1NCCCc1ccccc1 1772611839 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BDAF O=C(/C=C/c1ccc(O)cc1)N1CCCC1=O 473131261 NJXBHNYWFMFZSS-VMPITWQZSA-N 231.251 1.554 0 1 BDAF CCNC(=O)CCc1nc2ccc(OC)nc2[nH]1 587231705 ZJQJPXAOBZSUQJ-UHFFFAOYSA-N 248.286 1.035 0 1 BDAF N[C@H](N=O)c1cccc(CN2CCOCC2)c1 957739182 AKOLQECCCYZUHQ-GFCCVEGCSA-N 235.287 1.243 0 1 BDAF O=C(O)[C@]12C[C@@H]3C[C@H](C1)C(P(=O)(O)O)=C[C@H]32 105508125 SXBBKMOVSMMCCS-MPXCPUAZSA-N 244.183 1.179 0 1 BDAF C[C@H](O)CC[C@@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 2356494059 QKVSBEFUISYFKH-HHHUOAJASA-N 230.348 1.551 0 1 BDAF COc1cc(C(C)=CC(=O)O)oc(=O)c1C 2356541846 OJWKRUWDYCFIHI-UHFFFAOYSA-N 224.212 1.445 0 1 BDAF C[C@@H](C=CN1CCCC1=O)N1CCCC1=O 2356608166 GYXSATFJEGJQTC-JTQLQIEISA-N 222.288 1.133 0 1 BDAF CC(C)Nc1nn2nnnc2c2ccccc12 20580011 VMGPHYHDESOLHN-UHFFFAOYSA-N 228.259 1.493 0 1 BDAF Oc1nccc2nc(C3CC4(COC4)C3)[nH]c12 586915377 KZLKISOJKLZMBQ-UHFFFAOYSA-N 231.255 1.558 0 1 BDAF C=C(NC(C)=O)c1nc2cc(C)cnc2[nH]1 587202110 AEJKFNPNWXZMEM-UHFFFAOYSA-N 216.244 1.373 0 1 BDAF OCC[C@@H]1c2ccccc2-n2nncc21 1857621134 SAOSFGTYBZVMAF-SECBINFHSA-N 201.229 1.095 0 1 BDAF C[C@H](C[N@]1NC12CCCC2)[N@@]1NC12CCCC2 1857623959 XQPUVLDYPLYKEG-ZTFRIQLXSA-N 236.363 1.556 0 1 BDAF O=C(NCC1CCC1)OCCCc1c[nH]cn1 13747091 YYJUMVZTBVUQRD-UHFFFAOYSA-N 237.303 1.869 0 1 BDAF COc1cccc(OCC[C@H]2COC(N)=N2)c1 117255262 IKVDXAOULBYTMA-VIFPVBQESA-N 236.271 1.178 0 1 BDAF CCC[C@]1(C2=NCCN2)COc2ccccc2O1 26002164 AQZHHOSUKLKRDY-CQSZACIVSA-N 246.310 1.998 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@H](C)[C@@H](O)[C@H](O)CC1(C)C 2356734458 PWZNHPDBFAQVDX-PREPNJAASA-N 228.332 1.327 0 1 BDAF Cc1cc(-c2cnn(C3CCNCC3)c2)on1 40379104 PITRDXBGXXUQET-UHFFFAOYSA-N 232.287 1.771 0 1 BDAF N[C@@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O 224259867 JNIMTHZVAYLUSL-PRHODGIISA-N 239.702 1.608 0 1 BDAF O=C(O)/C=C/C=C/c1ccccc1CO 299831443 ZARZVGZUTZDJCT-PHQNLGIASA-N 204.225 1.833 0 1 BDAF N=c1[nH]ccc2nc(C=C3CCC3)[nH]c12 587965608 UYDXSWKDDSQUTK-UHFFFAOYSA-N 200.245 1.938 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1COC1)O2 587415074 YLJAKZXCMILTQW-GFCCVEGCSA-N 233.267 1.557 0 1 BDAF Cc1[nH]c(C)c(C(=O)O[C@@H]2CCN(C)C2)c1C 169317115 BEMNTIWUSPINQW-LLVKDONJSA-N 236.315 1.801 0 1 BDAF Cn1[nH]cc(C(=N)c2cccc(Cl)c2)c1=O 169328121 RGXGSJAOGZDQLY-UHFFFAOYSA-N 235.674 1.783 0 1 BDAF Cc1ccc([C@@H]2NC(=O)c3[nH]nc(C)c32)cc1 20855374 MFUNLSWEPUDCOD-NSHDSACASA-N 227.267 1.859 0 3 BDAF Cc1nc2c3ccccc3nc-2c(O)n1N 101951546 ZKXXKBRPGDHLIB-UHFFFAOYSA-N 214.228 1.264 0 1 BDAF CC(=O)c1c(O)oc2ccccc2c1=O 104067411 XMHWONVKUWFJKW-UHFFFAOYSA-N 204.181 1.701 0 1 BDAF C[C@H]1OC(=O)[C@H]1NC(=O)CCc1ccccc1 58540910 VHLKBVCMCIBYBW-SKDRFNHKSA-N 233.267 1.049 0 1 BDAF O=[N+]([O-])O[C@H]1C[C@H]2c3ccccc3[C@H]1[C@@H]2O 101271031 VSCRBMJSUFZPPS-UKKRHICBSA-N 221.212 1.209 0 1 BDAF CN(C)C[C@@H]1NCCc2c1[nH]c1ccccc21 23355572 DKGUOPNSLCYLQW-ZDUSSCGKSA-N 229.327 1.916 0 1 BDAF Nc1c2c(nc3cccc(O)c13)CCC[C@@H]2O 27992321 NAXJYEZDDJLCPA-JTQLQIEISA-N 230.267 1.892 0 1 BDAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C=C1CC[C@H]12 27561441 GHZZPVABYMZCKF-CKIKVBCHSA-N 208.301 1.865 0 1 BDAF COc1ccc(CC2=NO[C@@H]3CN(C)C[C@H]23)cc1 73156913 NIMPWROAHBNIDJ-TZMCWYRMSA-N 246.310 1.554 0 1 BDAF O[C@H]1C(Cl)=CC(Cl)=C(Cl)[C@@H]1O 85591941 REPDFJGEZLAWCC-WDSKDSINSA-N 215.463 1.534 0 1 BDAF in-vitro CNc1cc(-c2ccc(N)cc2)ncn1 653672889 ZBLCMYMUYPFPJP-UHFFFAOYSA-N 200.245 1.768 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(=O)O)O2 587402969 BPIIBZNPZGFYDL-LBPRGKRZSA-N 235.239 1.386 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587123898 KTGFWXJQCWUEBR-XNCJUZBTSA-N 236.250 1.020 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](C1CCC1)C3 587562097 PSSHGWHRHSRILC-MRVPVSSYSA-N 243.266 1.876 0 1 BDAF O=C1Cn2cc(-c3ccccc3)nc2CCN1 1857551224 JUHLGWGWTCDTKD-UHFFFAOYSA-N 227.267 1.222 0 1 BDAF NCCCOc1cc(COc2ccccc2)on1 1857562644 PGVWGWLFHGSLBJ-UHFFFAOYSA-N 248.282 1.981 0 1 BDAF CCN=[S@@]1(=O)NC(=O)c2ccccc21 1772603732 MIZDKDPHENPBJR-CQSZACIVSA-N 210.258 1.192 0 1 BDAF CC(=O)NCCCc1cccc2c1OCCO2 13781779 QCCAVVMJRQQGHM-UHFFFAOYSA-N 235.283 1.527 0 1 BDAF Nc1nccn2c(Cc3ccccc3F)nnc12 13339 UTBQZUBMAKGTMN-UHFFFAOYSA-N 243.245 1.436 0 1 BDAF c1ccc(Oc2cc(-n3cncn3)ncn2)cc1 385013 FVYVEGMVJBBCAY-UHFFFAOYSA-N 239.238 1.850 0 3 BDAF COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C 2021353 CCQJUHLFBCSHNT-GXTWGEPZSA-N 233.311 1.679 0 1 BDAF C[C@@H]1CCC[C@H](O)CC=C[C@H](O)CC(=O)O1 2356384172 CDVLBLMYCPJLOU-VWYCJHECSA-N 228.288 1.160 0 1 BDAF O=C1CCCN2C[C@H]3C[C@@H](C[C@H]12)N1CCCC[C@@H]31 2356503696 PXSNOBCUERDYST-ZOBORPQBSA-N 248.370 1.667 0 1 BDAF CCCN1CCO[C@H](c2cccc(CO)c2)C1 28957364 MODGDEGZNGLHBN-AWEZNQCLSA-N 235.327 1.962 0 1 BDAF CCCCc1nn2c(O)cc(=O)nc2s1 104079482 MNXKCSFQZMKTGT-UHFFFAOYSA-N 225.273 1.199 0 1 BDAF NC(=O)[C@@]1(c2ccccc2)CCCCCNC1=O 26974607 MDWADVJIXWKSDT-AWEZNQCLSA-N 246.310 1.100 0 1 BDAF c1cc2nc(C3CCNCC3)nc-2c[nH]1 100958075 MLLGIXNFUGXQKZ-UHFFFAOYSA-N 202.261 1.377 0 1 BDAF Clc1cccc2c1CCN(CC1=NCCN1)C2 27654816 JASRGLBYYDWWAL-UHFFFAOYSA-N 249.745 1.700 0 1 BDAF C[C@@H](O)CCCCC(=CCC(=O)O)C(=O)O 2356535499 BNAMTCVIFSTQOZ-MRVPVSSYSA-N 230.260 1.413 0 1 BDAF COc1cccc(COC(=O)/C=C/C(=O)O)c1 71335268 OYJJRAOWTAYZOD-AATRIKPKSA-N 236.223 1.379 0 1 BDAF CCCCc1nc2ncnc-2c2nc(C)[nH]n12 144791147 BRJVEDMRFCBJJP-UHFFFAOYSA-N 230.275 1.603 0 1 BDAF CN(C)C(=O)n1oc(C2CCC2)cc1=O 299857796 CZFMQGREEJJYCS-UHFFFAOYSA-N 210.233 1.239 0 1 BDAF O=C1CSC[C@@H](c2nc3ccccc3[nH]2)N1 587044275 YNMHHGCZMDRHJX-VIFPVBQESA-N 233.296 1.467 0 1 BDAF COc1cc2nc(COCCN)[nH]c2cc1F 587244703 IQEDHLZFXVMGQE-UHFFFAOYSA-N 239.250 1.186 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1O)O2 587403509 HYWSHAZKRSMLEK-GXTWGEPZSA-N 247.294 1.826 0 1 BDAF CC(=O)[C@@H](C)c1ccc2c(O)nc(O)nc2n1 587562124 YRCGLHVAAWNISR-RXMQYKEDSA-N 233.227 1.129 0 1 BDAF O[C@H]1Cc2nc3cccc4c3c(c2C1)CC4 587215221 DFZVXAAXAGVAFR-SECBINFHSA-N 211.264 1.793 0 1 BDAF CC(=O)O[C@H]1C[C@H]2C=C[C@@H]3[C@@H](CC[C@@H]13)O2 17189582 GEHSQLAXYPSWLX-ROHXPCBUSA-N 208.257 1.672 0 1 BDAF NC(=O)n1ccc2ccc(N3CCCC3)nc21 103236262 ZQMRIPYRCXFVCV-UHFFFAOYSA-N 230.271 1.563 0 1 BDAF O=c1c(CN2CC2)coc2ccccc12 64485556 NCNMELLWDDHGLN-UHFFFAOYSA-N 201.225 1.609 0 1 BDAF CC(C)CC[C@H](O)[C@@]1(C)C[C@@H](CO)OC1=O 2356830480 JIVJWIFUIZOUBV-JBLDHEPKSA-N 230.304 1.098 0 1 BDAF Cc1ncc(Cc2cccc(CCO)c2)c(N)n1 38313768 CLAXVJRRXGSGJP-UHFFFAOYSA-N 243.310 1.493 0 1 BDAF in-vitro CCOC(=O)/C=C\n1ccc(C(F)(F)F)n1 49803012 XDXJQVVWGQBQHL-XQRVVYSFSA-N 234.177 1.936 0 1 BDAF O=c1[nH]nc2c3c([nH]c4cccc1c43)CNC2 146783634 UDDKBUNBKDWDBU-UHFFFAOYSA-N 226.239 1.008 0 1 BDAF CNC[C@H](O)C[C@H](CC(C)C)C(C)=O 96178211 DXAGOQFKSWOAON-WDEREUQCSA-N 201.310 1.208 0 1 BDAF CCCc1ccc2c(O)nc(O)nc2n1 587561045 KIIFYPURJZSPMP-UHFFFAOYSA-N 205.217 1.389 0 1 BDAF N[C@H](N=O)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912529 VKFSKHUOJQYVAW-LDYMZIIASA-N 246.270 1.791 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCNC1)O2 587398824 FJWWIJVSJCFTAG-ZDUSSCGKSA-N 232.283 1.275 0 1 BDAF Cc1cc2c(O)nc(O)nc2nc1C(C)C 587560909 ITIPUDKUZSYVMT-UHFFFAOYSA-N 219.244 1.868 0 1 BDAF Cc1cncc2nc([C@@H]3CSCC(=O)N3)[nH]c12 587044245 YCZFGNHPLNQMGY-QMMMGPOBSA-N 248.311 1.170 0 1 BDAF N#Cc1c(N)nc(N)c(C#N)c1-c1ccccc1 165609381 SXSZXZRHAGWABV-UHFFFAOYSA-N 235.250 1.656 0 1 BDAF CCSC(=S)NCCCC[S@](C)=O 1857648885 WVABONHXGZMHKT-ZDUSSCGKSA-N 239.431 1.773 0 1 BDAF Cc1ccc(-c2cnc3ncnc(N)c3n2)cc1 27330573 YURRAMMGZXTPMQ-UHFFFAOYSA-N 237.266 1.977 0 1 BDAF C[C@@H]1SC(=O)NN=C1c1ccncc1 3789219 PXZLHVGFLSUUIW-LURJTMIESA-N 207.258 1.631 0 1 BDAF investigational O=c1oc2ccc3c(c2o1)C[C@@H]1CNC[C@@H]3C1 101023595 DXXNAIKGDBZSSY-SFYZADRCSA-N 231.251 1.635 0 1 BDAF COc1ccc2c(c1)OC[C@H](n1ccnc1)C2=O 27324983 KZUMHHDCILLSDV-NSHDSACASA-N 244.250 1.708 0 1 BDAF C[C@@H]1CC[C@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O 2356482488 OIJGATFXKKQLQB-FYLLDIAZSA-N 212.289 1.879 0 1 BDAF COCC[C@H]1C(=O)NN(c2ccccc2)[C@@H]1C 29340228 UUUUAPAAJAPXRS-ZYHUDNBSSA-N 234.299 1.579 0 1 BDAF O=C1SCCC(=O)N2[C@H]1C[C@H]1CCCC[C@H]12 36153374 YFJIONQWNQWANX-BBBLOLIVSA-N 239.340 1.810 0 1 BDAF C=CC[C@H](C(N)=O)N1C[C@@H](CCC)CC1=O 33975668 QXOVTMVRAFZVHN-VHSXEESVSA-N 224.304 1.065 0 1 BDAF C1=C[C@H]2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)[C@@H]23 1911576317 LYVMHRWIGJOSBM-PWNZVWSESA-N 230.355 1.803 0 1 BDAF O=C(c1cc(O)ccc1O)c1c(O)cccc1O 95485902 YYZAKQYFXDJLTA-UHFFFAOYSA-N 246.218 1.740 0 1 BDAF biogenic,in-vitro CN(C)C(=O)Cc1nc2cccc(F)c2[nH]1 587197028 GVWZVKZZMVUNDF-UHFFFAOYSA-N 221.235 1.333 0 1 BDAF Nc1cncc(-c2nc3ccnc(O)c3[nH]2)c1 587253653 FVXAYLDXHKKBMC-UHFFFAOYSA-N 227.227 1.308 0 1 BDAF CN1CCc2oc(=O)c3ccccc3c2C1 169320066 NZHUHVNYEJDEGO-UHFFFAOYSA-N 215.252 1.781 0 1 BDAF CCO[C@@H](CC)[C@@]1(O)OC(=O)C(C)=C1C 2356400570 CNYBMRLYVPIVMO-ONGXEEELSA-N 214.261 1.383 0 1 BDAF COC(=O)C1=C(C)O[C@H](C)[C@H]2COC(=O)C[C@@H]12 2356415937 BUZCIAFJGKSFNX-FTLITQJKSA-N 240.255 1.031 0 1 BDAF CCC(=O)[C@H]1[C@H]2CNC[C@@H](C2)c2cccc(=O)n21 101041363 OFSIBXOWPSRGLA-GPCCPHFNSA-N 246.310 1.075 0 1 BDAF CCN[C@@H]1Cc2ccc(OC)c(OC)c2C1 29225585 CLYMSXGRXNBQDU-SNVBAGLBSA-N 221.300 1.781 0 1 BDAF CNC(=S)N1CCC(c2cccc(OC)c2)=N1 64622104 ZPNXDNNCXKMSKU-UHFFFAOYSA-N 249.339 1.609 0 1 BDAF Cc1cc2nc(C[C@@H](N)C(=O)O)[nH]c2cc1C 26972648 ARFUMDMLIJAAJH-MRVPVSSYSA-N 233.271 1.134 0 1 BDAF CCOC(=O)[C@H]1C(=O)c2ccccc2N(C)C1=O 222152380 KRSCABRHPXBEHN-JTQLQIEISA-N 247.250 1.025 0 1 BDAF COc1cc(CC[C@H]2COC(N)=N2)ccc1F 149090979 JAQIZGOGNQRXTB-VIFPVBQESA-N 238.262 1.480 0 1 BDAF COc1cc2nc(CC3CC3)[nH]c2cn1 587963686 QLEDPYOHUCTRRO-UHFFFAOYSA-N 203.245 1.919 0 1 BDAF Clc1c[nH]c2nc([C@@H]3CCOC3)nc-2n1 586912901 XRQQBMPHRDVIIT-RXMQYKEDSA-N 224.651 1.462 0 1 BDAF CC(C)[C@@](C)(O)c1nc2ncc[nH]c-2n1 586886657 GJCQMBFVJMJCGB-SNVBAGLBSA-N 206.249 1.168 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccc(CCO)cc2[nH]1 587123915 KZNBGULDLWPUMV-WRWORJQWSA-N 237.278 1.456 0 1 BDAF CC(C)CCC[C@](N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777277 SIWPJORSMZOMPU-HOTUBEGUSA-N 243.303 1.316 0 1 BDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccccc3C[C@@H]12 3798195 AQRHSEPSGBFLAP-RYUDHWBXSA-N 246.266 1.073 0 1 BDAF O=C1c2ccccc2[C@H](O)N1c1cccnc1 4916226 ZUSXTKKVTBWCIE-LBPRGKRZSA-N 226.235 1.733 0 3 BDAF aggregator O=[N+]([O-])O[C@@H]1C[C@H]2c3ccccc3[C@H]1[C@@H]2O 101271035 VSCRBMJSUFZPPS-LNFKQOIKSA-N 221.212 1.209 0 1 BDAF Nc1ncc([S@](=O)c2cccs2)s1 26503160 XYLWCQXHYWSZER-ZDUSSCGKSA-N 230.339 1.954 0 1 BDAF CC(=O)C[C@@H](C)n1cnc2c(O)ncnc21 2356792241 JMLSYMPOVWFKBY-ZCFIWIBFSA-N 220.232 1.072 0 1 BDAF Nc1c2c(nc3c1[C@@H](O)CCC3)CCC2 3806885 FYOHIBXPYGHFMU-JTQLQIEISA-N 204.273 1.522 0 1 BDAF biogenic NC[C@@H](NO)c1c[nH]c2ccc(Cl)cc12 71340657 VCJYYJPFEJAFJY-SNVBAGLBSA-N 225.679 1.800 0 1 BDAF CC(C)Cc1ncc([C@@H](O)C(C)C)[n+]([O-])c1O 238733953 MEFPAPWNDHCGJX-NSHDSACASA-N 240.303 1.309 0 1 BDAF CCNC(=O)CCc1nc2cccc(OC)c2[nH]1 587229705 BUNPOPCFGSYZHA-UHFFFAOYSA-N 247.298 1.640 0 1 BDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cnncc2[nH]1 587963602 PAVQHQQSCVDGNW-SFYZADRCSA-N 230.271 1.511 0 1 BDAF N[C@@H](N=O)[C@@H]1CN(C2CCCCC2)CCO1 957731274 GAVBUYTUGCNIRW-QWRGUYRKSA-N 227.308 1.071 0 1 BDAF CC(C)(O)[C@H]1Cc2cc(C(=O)O)ccc2O1 13366091 SJPHNOVSXSGUAF-SNVBAGLBSA-N 222.240 1.459 0 1 BDAF CN(C)C(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2C 169370711 ZBNZUHHNXBZXSS-GUBZILKMSA-N 212.293 1.310 0 1 BDAF CC=C1C[C@@H]2[C@H](O)c3cccn3C(=O)N2C1 2356427799 NFQZCYXXXYCQCS-GHMZBOCLSA-N 218.256 1.524 0 1 BDAF CC[C@@]1(C2=NCCN2)Cc2ccccc2N1C 28016684 FIXLZMQWQQKRIN-AWEZNQCLSA-N 229.327 1.829 0 1 BDAF COC(=O)Cc1ccc(NC(C)=N)cc1 26729530 AEKMKOOBFAMGDI-UHFFFAOYSA-N 206.245 1.811 0 1 BDAF COc1ccc2c(c1)CC(C)(C)[N+]([O-])=C2 34536769 GSVDBVPAJVZKOL-UHFFFAOYSA-N 205.257 1.959 0 1 BDAF COc1cc2c(cc1OC)[C@@H](C)N(C)C[C@@H]2O 33962169 QGPSUGJXPDZRPF-KCJUWKMLSA-N 237.299 1.744 0 1 BDAF C[C@H](CCOC(=O)N1CC(F)(F)C1)N(C)C 40421528 QWFUGDQVPSGUCN-MRVPVSSYSA-N 236.262 1.414 0 1 BDAF Nc1cc(O)n2c(n1)nc1ccccc12 40010163 CQYNDYWNZBTXSN-UHFFFAOYSA-N 200.201 1.170 0 1 BDAF NC(=O)CCc1c[nH]c2ccc(F)cc12 95605816 XDOVTMKUASUUFD-UHFFFAOYSA-N 206.220 1.725 0 1 BDAF CC(C)C(=O)Nc1n[nH]c(=O)c2ccccc12 95603637 LUGGYQMGVDEADM-UHFFFAOYSA-N 231.255 1.518 0 1 BDAF COc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cn1 586896462 MKWWYLCCIVZQTE-DTORHVGOSA-N 247.298 1.985 0 1 BDAF C[C@@H](O)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 586891689 OSTTWLLPOKSUMS-KSBSHMNSSA-N 234.259 1.210 0 1 BDAF NCCS/C=C1\NC(=O)c2ccccc2N1 957864829 NEULAYNRZYSBKH-YFHOEESVSA-N 235.312 1.333 0 1 BDAF Cc1ccc(C)c2c1C[C@H](C(C)(C)O)[C@@H](O)C2=O 15151130 JNGKSECPHZPRSM-WCQYABFASA-N 248.322 1.790 0 1 BDAF biogenic,in-vitro O=C(O)[C@H]1CSC(c2ccc(O)cc2O)=N1 3916140 PWRDYSVMTCDMOD-SSDOTTSWSA-N 239.252 1.044 0 1 BDAF Cn1c2c(c(=O)n1-c1ccccc1)CSCC2 6816911 JDNZNCQELNXQQM-UHFFFAOYSA-N 246.335 1.965 0 3 BDAF O=c1cc(-c2ccccc2F)nc2[nH]ccn12 100603351 DZACLEUXMQVOIW-UHFFFAOYSA-N 229.214 1.829 0 1 BDAF CCCCN1c2c(c(C)nc3ncnn23)C[C@@H]1C 28009765 AMKLEHBZSNRGDD-VIFPVBQESA-N 245.330 1.984 0 1 BDAF CC(C)Nc1cc(N2CCN(C)CC2)cc(N)n1 71341673 LUKSYCWZFMYISW-UHFFFAOYSA-N 249.362 1.236 0 1 BDAF S=C1O[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3[C@@H](O1)[C@@H]1[C@H]5[C@H]4[C@@H]21 195475325 KYWFAWBRODSSIP-UKCFRDGXSA-N 220.293 1.443 0 1 BDAF CCc1ccc2[nH]cc(-c3nnn[nH]3)c(=O)c2c1 95305538 BZORELFEIZOEOU-UHFFFAOYSA-N 241.254 1.271 0 1 BDAF Cc1cc(C)c(Nc2nc(N)nc(N)n2)c(C)c1 299818877 AQHUHUFUFIFUFS-UHFFFAOYSA-N 244.302 1.705 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccnc(O)c2[nH]1 587962496 JTKBXAXGSWPOLZ-HTQZYQBOSA-N 245.282 1.821 0 1 BDAF Nc1cc(/C=C/C(=O)O)ccc1C(=O)O 198645 RGMPMNBFVZCBRM-DUXPYHPUSA-N 207.185 1.065 0 1 BDAF C[C@H](CCOS(N)(=O)=O)c1ccccc1 12472773 PRTPCHBPEDOZDF-SECBINFHSA-N 229.301 1.400 0 3 BDAF CCCCCc1oc(=O)cc(OC)c1CO 103193223 MHWLDZQZIGJTLJ-UHFFFAOYSA-N 226.272 1.873 0 1 BDAF Oc1nc2nonc2nc1-c1ccccc1F 26851500 KALKXINPNYYODE-UHFFFAOYSA-N 232.174 1.525 0 1 BDAF Clc1cccc2c1CN(CC1=NCCN1)CC2 27707969 SRVFJQOUTBZVGL-UHFFFAOYSA-N 249.745 1.700 0 1 BDAF COC1=C(C)O[C@H]2OC(C)=CC([C@H](C)O)=C12 2356593983 CZCLDUKCZJEPOA-JVXZTZIISA-N 224.256 1.832 0 1 BDAF COc1cc(OC)c2c(c1)[C@@H](C)OC2=O 40395619 KZXFFWHBUZGTRE-ZCFIWIBFSA-N 208.213 1.935 0 1 BDAF CC(C)(Cl)c1nc2c(O)nc(O)nc2[nH]1 587009127 WPSRXCAUJNZOHW-UHFFFAOYSA-N 228.639 1.238 0 1 BDAF O=C(O)COCc1nc2cc(Cl)ncc2[nH]1 587563187 OQKRHGXSJHKBHV-UHFFFAOYSA-N 241.634 1.213 0 1 BDAF N[C@@]1(c2nc3c(Cl)ccnc3[nH]2)CCOC1 587247827 ZKBLVGBSXKXFOP-JTQLQIEISA-N 238.678 1.186 0 1 BDAF O=C1CC[C@@]2(c3ccccc3)OCCCN12 3636668 JYZKUBUPZIRYAK-ZDUSSCGKSA-N 217.268 1.882 0 1 BDAF CCOC(=O)[C@@H]1[C@H](C)N1Cc1ccccc1 28530593 QTTGHNQPTOLCIM-RJXBTYEGSA-N 219.284 1.822 0 1 BDAF C[C@@H](NC(=O)/C=C(\O)C(=O)O)c1ccccc1 101120343 JZMKIAHZEUVBOX-FBHKUJJOSA-N 235.239 1.390 0 1 BDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](O)[C@@H](C1)N2C 2356412757 AABSYOQYJYBHOJ-NNYUYHANSA-N 239.315 1.092 0 1 BDAF CC(=O)NCCCCCNC(=O)CC=C(C)C 2356553821 DYULICJOTXQZMF-UHFFFAOYSA-N 240.347 1.765 0 1 BDAF COc1cncc([C@H]2CN3CCC[C@@H]2C3)n1 26828198 DVEMMBUZHGJCHR-ZJUUUORDSA-N 219.288 1.294 0 1 BDAF CC(=CCOC(=O)c1ccccc1)CO 2356743711 ZAMIPZQEKMLQII-UHFFFAOYSA-N 206.241 1.782 0 1 BDAF Cc1nnc2n1N=C1c3ccccc3C[C@@H]1S2 72118369 MIGRUYYVSXOSAP-JTQLQIEISA-N 242.307 1.869 0 1 BDAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCCCC1 149087474 TVCFPQIDVAAYDG-IONNQARKSA-N 227.260 1.359 0 1 BDAF C[C@H](O)Cc1nc2cc(F)cc(F)c2[nH]1 586891046 MNCVXZGZDJWDQC-YFKPBYRVSA-N 212.199 1.764 0 1 BDAF CC(C)c1cnc2nc(O)nc(O)c2c1 587561347 GVGGBPOOMUPKDA-UHFFFAOYSA-N 205.217 1.559 0 1 BDAF N[C@H](N=O)c1cccc(C2OCCO2)c1 957756743 MGDDYAPCCRJDPO-SECBINFHSA-N 208.217 1.456 0 1 BDAF COC(=O)[C@@H]1CN=CN1CCc1ccccc1 5941577 IYYQUXRQRNHSEK-LBPRGKRZSA-N 232.283 1.115 0 1 BDAF COc1ccc(F)cc1-c1[nH]c(=O)[nH]c1O 169712832 WNMNUEAZYZPNHX-UHFFFAOYSA-N 224.191 1.223 0 1 BDAF CCCc1nc(C)cn2c(NC(C)=O)nnc12 3630823 QXRRTQNLNYMWKD-UHFFFAOYSA-N 233.275 1.344 0 1 BDAF CN1CC[C@]2(c3cccc(O)c3)C[C@H](O)C[C@@H]1C2 103136472 QQEDKQVWUCJYDS-BPLDGKMQSA-N 247.338 1.879 0 1 BDAF Cc1ccc2nc3c(O)n(N)c(C)nc-3c2c1 101490249 BXZUSBSAKAPMIZ-UHFFFAOYSA-N 228.255 1.572 0 1 BDAF Cc1noc([C@H](C)NC(=O)C2CC2)c1C(=O)O 2356302188 ODARISLDPIGEAA-LURJTMIESA-N 238.243 1.268 0 1 BDAF Oc1ncnc2nc3c(nc12)[C@H]1CCCC[C@@H]31 28346908 NYMVCYHLNSJSBM-NKWVEPMBSA-N 228.255 1.880 0 1 BDAF CC1(C)O[C@@]23C[C@H]1CC[C@@H]2CC[C@H](O)[C@@]3(C)O 2356553083 NFZXHQBASUTQCO-BLUODKFWSA-N 240.343 1.856 0 1 BDAF COc1ccc(C2=NN(N=O)CC2)cc1 5320748 WQDHNGQXZMXTBE-UHFFFAOYSA-N 205.217 1.786 0 1 BDAF biogenic CCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1 36386724 JLLHYMKNDMZLCL-ZDUSSCGKSA-N 231.343 1.851 0 3 BDAF CCOC(=O)[C@@H]1C[C@H]2c3ccccc3N[C@H]2CN1 473127036 ADHXFXDZTHCIDD-DRZSPHRISA-N 246.310 1.489 0 1 BDAF C[C@@H]1C[C@@H](O)CC(C)(C)[C@H]1CC[C@@H](O)C(=O)O 60289502 HJEKFWBWYCIINK-CHWFTXMASA-N 244.331 1.645 0 1 BDAF biogenic,in-vitro N#CN1C[C@@H]2CCN(c3ccccc3)[C@@H]2C1 1857542930 ZYSDGTUUIZBONB-WCQYABFASA-N 213.284 1.678 0 1 BDAF NC(=S)c1ccnc(CC(F)(F)F)c1 1857650336 XRGVGUCKZYDXAJ-UHFFFAOYSA-N 220.219 1.821 0 1 BDAF O=C(O[C@@H]1C[C@@H]2C[C@@H](O)[C@H](C1)N2)c1ccccc1 14858481 FJFIIRZFFWWHIL-FVCCEPFGSA-N 247.294 1.097 0 1 BDAF COc1ccc2c(c1)C1=C(C)C(=O)O[C@@H]1C[C@H]2O 169328343 YQLKYWCWEDQUOM-VXGBXAGGSA-N 246.262 1.831 0 1 BDAF COc1ccc(CC2=NO[C@H]3CN(C)C[C@@H]23)cc1 169358129 NIMPWROAHBNIDJ-JSGCOSHPSA-N 246.310 1.554 0 1 BDAF COC(=O)Cc1cc(OC)cc(O)c1C(C)=O 205360500 RULJLNHGPJQXMT-UHFFFAOYSA-N 238.239 1.319 0 1 BDAF CC=C1NC(=O)[C@H](Cc2ccccc2)N(C)C1=O 2356340935 BMQAHUYSWMCDPJ-LBPRGKRZSA-N 244.294 1.090 0 1 BDAF CN(C)CC/N=c1\c(N)c(O)oc2ccccc12 101492181 RLODIAAXGQNNKS-QINSGFPZSA-N 247.298 1.183 0 1 BDAF Cc1cccc2c(N3CCNCC3)cc(=O)[nH]c12 28651200 LDLBLCKUACVAIE-UHFFFAOYSA-N 243.310 1.246 0 1 BDAF O=C(O)CCC(=O)OCCc1ccc(O)cc1 2356583661 CVLYVXSOQKJPAE-UHFFFAOYSA-N 238.239 1.343 0 1 BDAF C[C@H](O)CCCCC[C@H](O)CC=CC(=O)O 2356786640 BAFMYYVGHUWMQJ-QWRGUYRKSA-N 230.304 1.710 0 1 BDAF Oc1ccc(-n2cccc2)cc1C(O)O 71335428 QLOWHSNJDYHBAL-UHFFFAOYSA-N 205.213 1.166 0 1 BDAF N=C(N)N1C[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@H]34)[C@H]2C1 261130134 KZRQYRWHUJFGOO-KTWSDMTRSA-N 219.332 1.494 0 1 BDAF NC1CCC(c2nc3cnncc3[nH]2)CC1 587256913 UXPRKBAXEAAUKI-UHFFFAOYSA-N 217.276 1.338 0 1 BDAF Cc1cc(F)c2[nH]c([C@]3(N)CCOC3)nc2c1 587248468 QPKCLLDQINAZNI-LBPRGKRZSA-N 235.262 1.585 0 1 BDAF O=C1CC2(CNC2)Oc2c1ccc1c2CCCC1 587527234 UDMATFPTDGLXCA-UHFFFAOYSA-N 243.306 1.873 0 1 BDAF Oc1nc(O)c2ccc(-c3ccccn3)nc2n1 587556136 TVLQOWNHNDPWKD-UHFFFAOYSA-N 240.222 1.498 0 1 BDAF Cc1c(-c2ccncc2)c[nH]c1C(N)=O 1772626020 MJQYFYSOJQOQNT-UHFFFAOYSA-N 201.229 1.484 0 1 BDAF COc1cc(C)cc2c1CC[C@@]1(CN=CN1)C2 13743767 STGXMSIZOVMRGZ-AWEZNQCLSA-N 230.311 1.863 0 1 BDAF [O-][n+]1ccc2cc[n+]([O-])c3c2c1-c1ccccc1-3 14516789 GZLOEOYGEWLEEX-UHFFFAOYSA-N 236.230 1.754 0 1 BDAF CCCC(=O)c1nnc2ncnn2c1CCC 169347835 DZPLCFMZEKCZDL-UHFFFAOYSA-N 233.275 1.455 0 1 BDAF CCCN(c1ccncc1)n1cccn1 10546 KPCMUYPKRVQGGR-UHFFFAOYSA-N 202.261 1.958 0 1 BDAF CCN1CC(=O)N(c2ccc(F)cc2)C1=S 27754710 XRMBERGIRQWHDP-UHFFFAOYSA-N 238.287 1.779 0 1 BDAF COc1ccc(-c2nc3cnccn3c2N)cc1 73160430 VXDVPULLGIVPRS-UHFFFAOYSA-N 240.266 1.987 0 1 BDAF COC(=O)C[C@H](C)Cc1nc2cc(=N)[nH]cc2[nH]1 587785379 NXNJBSRAUYEKNS-SSDOTTSWSA-N 248.286 1.112 0 1 BDAF Cc1cccc2nc(CC(=O)N(C)C)[nH]c12 587197665 RXDLFOYTUYCRSL-UHFFFAOYSA-N 217.272 1.502 0 1 BDAF N=c1ccc(Cc2nc3cc(F)cnc3[nH]2)c[nH]1 587253775 FAPRAAGBXXLVSK-UHFFFAOYSA-N 243.245 1.495 0 1 BDAF COC(C)(C)Cc1ccc2c(O)nc(O)nc2n1 587553669 DAJJENNHPAXPDQ-UHFFFAOYSA-N 249.270 1.404 0 1 BDAF Cc1nn(C)c2c1c(=O)c1ccccc1n2O 14959827 ZZHJXYDZNPQTSW-UHFFFAOYSA-N 229.239 1.434 0 1 BDAF O=C(O)c1nonc1OC/C=C/c1ccccc1 14980353 FPMGMIKUFWQUDM-QPJJXVBHSA-N 246.222 1.860 0 1 BDAF CO[C@H](c1ccccc1)[C@@H](O)[C@@H]1CC=CC(=O)O1 15262706 OGXADNXQFFRXMG-FPMFFAJLSA-N 248.278 1.607 0 1 BDAF Nc1c2c(nc3ccccc13)[C@H](O)CC[C@H]2O 3781627 IYHDVHNLLXAHLY-NXEZZACHSA-N 230.267 1.678 0 1 BDAF CSc1nc(C)cc(OC(=O)N(C)C)n1 103197596 AXBLKUOJMJCCSW-UHFFFAOYSA-N 227.289 1.567 0 1 BDAF Clc1cccc2c1O[C@@H](C1=NCCN1)C2 27650391 KIHYZHPQWRBRML-SECBINFHSA-N 222.675 1.645 0 1 BDAF CC[C@@H](C)[C@@H](O)[C@@H](O)Cc1ccccc1 113140788 RBQGXGKGCGSNPQ-KGYLQXTDSA-N 208.301 1.997 0 1 BDAF CCC1=NNC(=O)[C@H]1Oc1ccccc1 101882343 GXTWPMBMLAZMFV-JTQLQIEISA-N 204.229 1.330 0 1 BDAF O=C1CCC[C@@H]2[C@@H]3CCCN4C=CC[C@H](CN12)[C@H]34 2356330682 OKZPFZGVUCGEOT-QVHKTLOISA-N 246.354 1.995 0 1 BDAF CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@@H]1C(=O)O 35455637 QNHUKXZHEMSPPA-URJVBEFWSA-N 240.299 1.341 0 1 BDAF O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1 95576261 BNXKZZZGHZDNKA-TXEJJXNPSA-N 230.311 1.368 0 1 BDAF c1cc2nc(C3CCC3)[nH]c2cc1-n1cnnn1 586884624 QRPGWDICVWVKKP-UHFFFAOYSA-N 240.270 1.806 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cncnc2[nH]1 587963625 PMJHJTNYHIYFTD-JGVFFNPUSA-N 230.271 1.511 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2cccnc2[nH]1 586909723 LTKRSRQDNDDHST-ZETCQYMHSA-N 231.255 1.767 0 1 BDAF CCCC/C=C1\OC(=O)C2=C1CC[C@@H](O)[C@@H]2O 14440932 RPQMMYCOKKAFTQ-ZGQZAACMSA-N 238.283 1.430 0 1 BDAF O=C(O)Cn1ccc(C(=O)c2ccc(O)cc2)c1 13493074 LVXGILAOTPXZNG-UHFFFAOYSA-N 245.234 1.509 0 1 BDAF O=C1CCC[C@@H]2[C@H]3CCCN4C=CC[C@@H](CN12)[C@@H]34 100043247 OKZPFZGVUCGEOT-JLNYLFASSA-N 246.354 1.995 0 1 BDAF biogenic,in-vitro COc1cccc2c1C[C@H]1CNC[C@@H]2C1 28476862 MTWWZHMZOAQABR-UWVGGRQHSA-N 203.285 1.944 0 1 BDAF CC[C@H](C)C(=O)[C@@H]1CO[C@H](C)[C@H](C)[C@H]1CO 2356696105 ILQFSRPXYDFPAM-PREPNJAASA-N 228.332 1.881 0 1 BDAF C[C@]12CC[C@H]([C@H](O)C1)[C@](C)(CCO)O2 85543379 QEVHRHVVLZRJJU-ZNSHCXBVSA-N 200.278 1.077 0 1 BDAF biogenic,in-vitro COc1ccccc1C(=O)C[C@@H](O)C(C)=O 238782560 AVTNGUKTXURBJA-SNVBAGLBSA-N 222.240 1.218 0 1 BDAF c1ccc(C2=NO[C@]3(C2)CN2CC[C@H]3C2)cc1 254121100 YPNBNFCVVDMASK-GXTWGEPZSA-N 228.295 1.885 0 1 BDAF CNC(=O)c1c(C)[nH]c2cc(F)ccc12 587635599 OFSVYNJLTDFGKL-UHFFFAOYSA-N 206.220 1.975 0 1 BDAF CN1CCC=C(c2nccnc2Cl)C1 13728566 KRFOYOCNRILWAO-UHFFFAOYSA-N 209.680 1.849 0 1 BDAF Cc1nccn1C[C@@H](O)COC1CCCCC1 789809 XDCMYKKSQPXGOY-GFCCVEGCSA-N 238.331 1.902 0 3 BDAF CCC[C@H](O)[C@H](O)C=C[C@H]1C[C@@H](C)C(=O)O1 2356417344 YSBXVJRSDSTXTB-VPOLOUISSA-N 228.288 1.016 0 1 BDAF O=C(/C=C/[C@@H]1C[C@H](O)[C@H](O)C1)Oc1ccccc1 102829143 GLUYFUOTHBQPKS-NBADYKQVSA-N 248.278 1.280 0 1 BDAF O=C1C[C@H](O)C[C@@H](C=Cc2ccccc2)O1 2356489130 LATSAVAHDMSYNE-VXGBXAGGSA-N 218.252 1.766 0 1 BDAF O=S(=O)(O)Oc1ccccc1C(F)F 95562500 PVNXOPNMOYSPHF-UHFFFAOYSA-N 224.184 1.806 0 1 BDAF CC(C)(C)c1ccc2nc(CCO)[nH]c2n1 586894481 HTWDGVJMLNQJML-UHFFFAOYSA-N 219.288 1.790 0 1 BDAF CC1(C)[C@H]2c3nc4nc(O)nc(O)c4cc3C[C@H]21 587560898 BIQLCOALCCUMRT-HTQZYQBOSA-N 243.266 1.732 0 1 BDAF Cc1sc2nc(=N)[nH]c(-n3cncn3)c2c1C 1857602703 KGWXNBQDYYNEEL-UHFFFAOYSA-N 246.299 1.301 0 1 BDAF O=C1N[C@H](c2ccc(O)cc2)[C@@H]2CC[C@H]1C2 5722812 FCNHGISFSWEVED-JFGNBEQYSA-N 217.268 1.979 0 1 BDAF CCOP(=O)(OCC)[C@H]1C[C@H](C)OC1=O 5839174 OMDRJFRRFUFZOJ-YUMQZZPRSA-N 236.204 1.957 0 1 BDAF O=c1ccc(-c2ccccc2F)c(O)c(O)c1O 13775883 DZYVPAFFPONZJB-UHFFFAOYSA-N 248.209 1.970 0 1 BDAF O=C(O)C[C@H](O)C[C@@H](O)CCc1ccccc1 29571387 RHVDBYDDYIUVKS-NWDGAFQWSA-N 238.283 1.206 0 1 BDAF c1nc2nc3c(c(N4CCCC4)n2n1)CCCC3 22321862 INBYQARZHQBUSC-UHFFFAOYSA-N 243.314 1.603 0 3 BDAF C[C@H]1C[C@H](O)CC(C)(C)[C@]1(O)/C=C\[C@@H](C)O 111958211 OJGKTHCXUFNMIQ-WCTOJBPASA-N 228.332 1.472 0 1 BDAF O=C(O)[C@@H](C[C@H]1CCCNCC1)c1c[nH]cn1 26259796 INJCJHZOMQZWIL-UWVGGRQHSA-N 237.303 1.358 0 1 BDAF C[C@H]1[C@H](O)c2ccc(O)cc2C(=O)[C@]1(C)O 238732960 PJAZMXDMTZUGJC-LTEOIEINSA-N 222.240 1.009 0 1 BDAF Cc1nc2nc(O)nc(O)c2cc1CC(C)C 587561681 UUJCUQLPJOYLAX-UHFFFAOYSA-N 233.271 1.943 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccnc(Cl)c2[nH]1 587122368 DVBNEPCARUVURO-UJURSFKZSA-N 228.658 1.969 0 1 BDAF CCC(=O)c1ccc2c(O)nc(O)nc2n1 587560730 FEGZRTLSINWKIY-UHFFFAOYSA-N 219.200 1.029 0 1 BDAF CCOC(=O)c1ccc2nc(C[C@@H](C)O)[nH]c2c1 586888844 DDYSJIUOJBXNQS-MRVPVSSYSA-N 248.282 1.663 0 1 BDAF CC(C)(Cl)c1nc2c(N)ncnc2[nH]1 587006991 ALISMOJHWSWQBG-UHFFFAOYSA-N 211.656 1.409 0 1 BDAF Cn1nc(O)c(C(=O)O)c1CNc1ccccc1 1857576568 YXURSAIUJSPFDO-UHFFFAOYSA-N 247.254 1.436 0 1 BDAF Cn1nc(-c2ccsc2)cc1[C@@H](O)CO 1857606319 RACLVMGFGBWGBU-JTQLQIEISA-N 224.285 1.174 0 1 BDAF COC(=O)[C@H](C)n1n[n+]([O-])c2cc(C)c(C)cc21 169315941 AXPDXOWLQWLZRC-VIFPVBQESA-N 249.270 1.021 0 1 BDAF CN1CC[C@@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O 169368412 CTLFZKBHJPSVMV-RRFJBIMHSA-N 247.338 1.879 0 1 BDAF CCc1c(N=O)c(-c2ccccc2)n(O)[n+]1[O-] 6371665 XDTJSRPKIYDAMR-UHFFFAOYSA-N 233.227 1.986 0 3 BDAF C[C@@H](NOC[C@@H](O)CNC(C)(C)C)C1CC1 28755456 NAAIIHPWCFXCRZ-KOLCDFICSA-N 230.352 1.055 0 1 BDAF Cc1cc2c(c(C)c1O)O[C@H](C=CCO)CC2=O 2356323684 DWJFKBPKZCZRDV-SNVBAGLBSA-N 248.278 1.891 0 1 BDAF CCc1ccccc1N1CCCC(=O)N1 28767146 TYYLZAMHQIQKRC-UHFFFAOYSA-N 204.273 1.880 0 1 BDAF c1ccc2c(c1)ncc1nc(-c3nnn[nH]3)cn12 34152082 DQMFHJPQTMTOEV-UHFFFAOYSA-N 237.226 1.063 0 1 BDAF Cn1cnc(-c2cc(C(=O)O)ccn2)c1 218196663 CZNFQLDDPKKPMX-UHFFFAOYSA-N 203.201 1.180 0 1 BDAF CNc1nc(C)nc2c(-c3ccco3)cnn12 40845809 FQIHDZIRZGTYBA-UHFFFAOYSA-N 229.243 1.734 0 1 BDAF CCCCCC1=C(O)/C(=C\C(=O)O)OC1=O 85551681 IZLIRBKYKYMRPY-SOFGYWHQSA-N 226.228 1.904 0 1 BDAF COCC(=O)N(C)c1c(C)cccc1C 238759371 HXJCSRJIIOTUKF-UHFFFAOYSA-N 207.273 1.913 0 1 BDAF c1cc(Nc2ccc([C@H]3CNCCO3)cc2)n[nH]1 149993678 YZMKQAVRKXNKFH-GFCCVEGCSA-N 244.298 1.814 0 1 BDAF OCc1cccc(-c2nc3cnncc3[nH]2)c1 586895130 QBPDBWLSCAAIRP-UHFFFAOYSA-N 226.239 1.512 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1COC1)O2 587415075 YLJAKZXCMILTQW-LBPRGKRZSA-N 233.267 1.557 0 1 BDAF CC[C@H](C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587955028 FFPKCIDBYRFYEO-BYPYZUCNSA-N 225.683 1.884 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccc(C(N)=O)cc2[nH]1 587124854 PLJMTMFWKQFTJU-SSDLBLMSSA-N 236.250 1.020 0 1 BDAF CC(C)(C)OC(=O)N1CCC([C@@H](N)N=O)CC1 957695238 MTQFKRSASKRHFQ-VIFPVBQESA-N 243.307 1.685 0 1 BDAF Cc1cccc2c(CC(=O)O)c(O)[nH]c12 957950239 KEWSSAIHSAAJGC-UHFFFAOYSA-N 205.213 1.809 0 1 BDAF COc1cc(=O)oc(C)c1CCCC(=O)O 1857641289 ZMBGNPQCIINEBT-UHFFFAOYSA-N 226.228 1.364 0 1 BDAF CN(C)C[C@H]1CO[C@H]2Cc3ccccc3[C@@H]1O2 5941645 RDWGOPQMVXNOEN-IACUBPJLSA-N 233.311 1.835 0 1 BDAF C[C@H](/C(O)=C/[N+]#N)N1C(=O)c2ccccc2C1=O 4338120 SZOWTJZPCHLEFJ-LWYMYGMPSA-O 244.230 1.924 0 3 BDAF C1CCc2c(nc3nnnn3c2NCC2CC2)C1 1351199 WLJURVSJIMWVTI-UHFFFAOYSA-N 244.302 1.220 0 3 BDAF O[C@]1(c2ccccc2)CSc2ncnn21 1649378 OGKUWBNMTGOHER-JTQLQIEISA-N 219.269 1.077 0 1 BDAF COc1cc(CO)nc(-c2ccccn2)c1 59032061 PELLYAWYWQZSJV-UHFFFAOYSA-N 216.240 1.645 0 1 BDAF in-vitro CCCc1nc(C)c2c(C)nn(CC)c(=O)n12 29406001 XQADDSHWQMSBDY-UHFFFAOYSA-N 234.303 1.480 0 1 BDAF COCc1c(O)cccc1C=C[C@@H](O)[C@H](C)O 2356721772 OACLBOXVALMZFJ-JOYOIKCWSA-N 238.283 1.294 0 1 BDAF O=c1[nH]c2ccccc2n1-c1cc(O)ccc1O 72107718 YQNAPFSOVYPMMG-UHFFFAOYSA-N 242.234 1.730 0 1 BDAF Cc1[nH]c(-c2ccccc2N)cc1C(N)=O 220855257 UBOQKPCXNYZXEW-UHFFFAOYSA-N 215.256 1.671 0 1 BDAF CCCCCC(=O)N[C@H]1CCCCN(C)C1=O 199261361 ZSUFIFMNHWOTBR-NSHDSACASA-N 240.347 1.694 0 3 BDAF Cc1cccc(OCCN[C@H](C)CO)c1C 142850556 LBYZFWYQGTUYJF-LLVKDONJSA-N 223.316 1.653 0 1 BDAF Nc1ncnc2cn(-c3ccccc3)nc12 299825427 COEIPYGQWWKYSZ-UHFFFAOYSA-N 211.228 1.398 0 1 BDAF O=c1cccc(CCc2ccccc2)n1O 299837012 OZDVDDPBEQPALU-UHFFFAOYSA-N 215.252 1.871 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)O)O2 587403515 IBRNDHGLTCWXRV-AMIZOPFISA-N 235.283 1.682 0 1 BDAF O=c1ccc(-c2ccc(-c3ncc[nH]3)cc2)n[nH]1 29569665 ZUOGTJVNQLGUKO-UHFFFAOYSA-N 238.250 1.827 0 1 BDAF CC1(C)[C@H]2C[C@H](SCCO)[C@@](C)(O)C[C@H]21 1634961 LIJDNFQOQBNEML-WYFGTUCQSA-N 230.373 1.898 0 1 BDAF CN1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356321535 XLFPWJUZPCNTQS-LLVKDONJSA-N 232.283 1.847 0 1 BDAF COC(=O)c1c(C)ncc2c1CO[C@@H](C)OC2 20069265 RQACOAOXYORDDK-QMMMGPOBSA-N 237.255 1.569 0 1 BDAF CC(C)[C@H]1CC[C@]2(C)O[C@@H]([C@H](C)O)[C@H]1O2 238742627 UOLVJSQRYISICI-KZZRWZIVSA-N 214.305 1.933 0 1 BDAF O[C@H]1C[C@H]([C@@H]2C[C@@H]3CC[C@@H]2C3)CC[C@H]1O 195518555 SGUPAOBRTOEZCB-GRRRKWKPSA-N 210.317 1.945 0 1 BDAF Oc1cccc(CCc2nc3cncnc3[nH]2)c1 586895964 FLBDWLFNJPCINO-UHFFFAOYSA-N 240.266 1.844 0 1 BDAF COc1ccc2nc(C[C@@H](C)N(C)C)[nH]c2n1 587189734 DEXGNGBJLZQOTF-MRVPVSSYSA-N 234.303 1.459 0 1 BDAF N[C@H](COc1ccc(-c2nnco2)cc1)N=O 957756889 ZCSSLZOGDCCZEI-VIFPVBQESA-N 234.215 1.167 0 1 BDAF CC(C)(C)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 17886727 JYHCINVLUQHXKL-YNFQOJQRSA-N 219.284 1.592 0 1 BDAF CN1COc2ccc3ccc(=O)oc3c2C1 13674205 QIAXYRFZXNHSJH-UHFFFAOYSA-N 217.224 1.575 0 1 BDAF CC(=O)N1CCCC[C@H]1c1ccnc(C)n1 19695400 LQOYXRFXNDQWAK-LBPRGKRZSA-N 219.288 1.859 0 1 BDAF O=C(NC1CC1)[C@@H]1CSC(c2cccnc2)=N1 3029725 YIIRARFEHJZCRK-JTQLQIEISA-N 247.323 1.222 0 3 BDAF aggregator Nc1nc(Nc2cc(F)cc(F)c2)cc(=O)[nH]1 3590265 PVRHFDQPRYKRDJ-UHFFFAOYSA-N 238.197 1.374 0 1 BDAF CC(C)Oc1nn2c(N)nnc2c2ccccc12 64436903 KXTZXTNKIIBBCB-UHFFFAOYSA-N 243.270 1.647 0 1 BDAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C=CC(=O)[C@H]3O[C@@]321 6200020 POWUKHJERFGQAF-QXFRRYKKSA-N 248.278 1.241 0 1 BDAF biogenic Cc1ccc(-c2nc(C(=O)NCCO)co2)cc1 82071951 NGHHERKJCIKYKN-UHFFFAOYSA-N 246.266 1.372 0 1 BDAF C1CCC2(C1)[C@H]1Cc3c(n[nH]c3-c3nnn[nH]3)[C@H]12 49792668 ZUADEZLTQJTWKW-YUMQZZPRSA-N 242.286 1.420 0 1 BDAF O=C(O)[C@H]1C[C@H]2[C@@H]3C[C@H](C[C@H]3C(=O)O)[C@H]2C1 148963956 RKLMSTQEVORNHJ-MMDZMLKVSA-N 224.256 1.454 0 3 BDAF COc1ccncc1OC[C@@H]1CCCN1 473089721 LNSWECRSSXELIU-VIFPVBQESA-N 208.261 1.221 0 1 BDAF COc1nccc2nc([C@@H]3O[C@H]3C)[nH]c12 586917135 MKTURJVEVPDLDM-YLWLKBPMSA-N 205.217 1.426 0 1 BDAF NC1=C(c2ccc(Cl)cc2N)COC1=O 957595818 XDGOWDVVKRYHHM-UHFFFAOYSA-N 224.647 1.149 0 1 BDAF CCOC(=O)/C=C1/NN(C)C(=O)c2ccccc21 957698196 IAECAAJVTPCMDE-DHZHZOJOSA-N 246.266 1.181 0 1 BDAF CC1(C)[C@@H]2CC3=NCC(=O)O[C@@]3(C)[C@H]1C2 169654814 OIJJKNROCZGQES-UBJUHAIHSA-N 207.273 1.809 0 1 BDAF CCOc1ccc2c(c1)[C@H](N=O)C(=O)N2C 169688062 LKTZKSOXGVHACY-JTQLQIEISA-N 220.228 1.869 0 1 BDAF CN(C)C(=O)OCCC1(N(C)C)CC1 9283 SXAKIOIIBBZBFN-UHFFFAOYSA-N 200.282 1.169 0 1 BDAF in-vivo COc1cc(O)c2c(c1)[C@](C)([C@H](C)O)OC2=O 2356365081 FAIHYMLPZUVMAY-QTTZVWFDSA-N 238.239 1.167 0 1 BDAF Cn1ncc2c(=O)oc3ccccc3c21 103212247 HMTUIVRIBXTUPG-UHFFFAOYSA-N 200.197 1.680 0 1 BDAF CN1C[C@@H]2C[C@@H]1CN2c1ccc(Cl)nn1 100901919 WKMLUGOFDWMYKZ-SFYZADRCSA-N 224.695 1.023 0 1 BDAF CC1(C)ONC(c2cccc(F)c2)=NC1=O 61930792 TXQRTSQOYUHDAK-UHFFFAOYSA-N 222.219 1.412 0 3 BDAF C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@H]2[C@@H]1C(=O)O 34409189 LQQYYLGWHXPFKQ-LZQZFOIKSA-N 224.300 1.918 0 1 BDAF C[C@H](O)C(=O)OCCc1c[nH]c2ccccc12 49049114 MUTOFPPDTGUSPX-VIFPVBQESA-N 233.267 1.634 0 1 BDAF COc1ccc2c3c1CCN3CCNC2 1911575485 PWQKYNLQSJZLCJ-UHFFFAOYSA-N 204.273 1.161 0 1 BDAF CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](N)N=O)C1 957692783 DETAFIDIAGJVIM-SFYZADRCSA-N 229.280 1.295 0 1 BDAF CC1=C([C@@H](O)CC(=O)O)C(C)(C)C[C@@H](O)C1 13410844 FSOYBCXXCQPHMB-IUCAKERBSA-N 228.288 1.319 0 1 BDAF biogenic,in-vitro O=C1NCC2=C1CC[C@H]1c3ccccc3CCN21 1633320 QKZUKVPKPXYYLF-ZDUSSCGKSA-N 240.306 1.764 0 1 BDAF CC(=O)O[C@@H]1CN(C(C)(C)C)CCO1 2356347199 LBKHBUGVRFRXTR-SECBINFHSA-N 201.266 1.006 0 1 BDAF CC(=O)O[C@]12C[C@@H]3C[C@@H](C1)[C@H](CC3=O)C2 100496784 KARONVNTUROYQT-MIZYBKAJSA-N 208.257 1.697 0 1 BDAF C[C@H](Cc1cnccn1)NC(=O)[C@H]1CC=CCC1 20119408 UFDFIQSTWKRLHC-NEPJUHHUSA-N 245.326 1.880 0 1 BDAF N[C@@H](Cc1ccc(O)c(CCC[18F])c1)C(=O)O 101099579 XQRMOHOLOACXMD-ZATXPIFPSA-N 240.265 1.249 0 1 BDAF O=C(O)[C@H](CCC1CCNCC1)c1c[nH]cn1 26270209 VGONPUQQNFWWKY-SNVBAGLBSA-N 237.303 1.358 0 1 BDAF 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QRYIPIIPDTUADQ-UHFFFAOYSA-N 216.288 1.546 0 1 BDAF C[C@H](Cc1nc2c(N)ccnc2[nH]1)N(C)C 587189806 DYJOQTHBRUKCOY-SSDOTTSWSA-N 219.292 1.033 0 1 BDAF Oc1cccc([C@H](O)c2nc3ncc[nH]c-3n2)c1 586892389 QUNDAYZMYKCUIQ-VIFPVBQESA-N 242.238 1.092 0 1 BDAF COCC(=O)Cc1nc2cc(F)c(F)cc2[nH]1 587562709 CYGFWDGULYOGNG-UHFFFAOYSA-N 240.209 1.599 0 1 BDAF O=C1C(Cl)=CCCN1C(=O)c1ccco1 1772604045 BFFLPACQKMFHQC-UHFFFAOYSA-N 225.631 1.775 0 1 BDAF CC(C)c1cnc2c(N3CCNCC3)nccn12 11422477 KHGHMFZSRGSLAZ-UHFFFAOYSA-N 245.330 1.262 0 1 BDAF CNCCOc1cnc(Cl)c(Cl)c1 13819668 KSSZOTGIGUIZQQ-UHFFFAOYSA-N 221.087 1.987 0 1 BDAF CC(C)[C@]1(O)CC(=O)c2c(O)cc(O)cc2O1 14812080 VCNFADYIAXFZLD-LBPRGKRZSA-N 238.239 1.408 0 1 BDAF COC(=O)[C@@H](C)n1n[n+]([O-])c2cc(C)c(C)cc21 169315940 AXPDXOWLQWLZRC-SECBINFHSA-N 249.270 1.021 0 1 BDAF N[C@@]1(C(=O)O)C[C@@H]2CC[C@@H]1c1ccccc12 101343251 GTRSFTOPAODKRI-KDDOJWQBSA-N 217.268 1.833 0 1 BDAF Cc1cn(-c2nccc3c2ccc(=O)n3C)cn1 27553410 QGWZZIFBCXWHGM-UHFFFAOYSA-N 240.266 1.428 0 1 BDAF CN(CCCC(=O)c1ccncc1)N=O 27863725 LRMOTEQKBMKRIL-UHFFFAOYSA-N 207.233 1.658 0 1 BDAF CCC[C@@H]1C[C@H](O)[C@@H](O)C=CCCC(=O)O1 2356720938 OGGQXAHFTKUSHF-VWYCJHECSA-N 228.288 1.160 0 1 BDAF COc1cc(C(C)=O)c(OC)cc1C[C@@H](C)N 89456284 NWWLLPGDGZOZAT-MRVPVSSYSA-N 237.299 1.796 0 1 BDAF N[C@@H](c1ccsc1)c1nc2cncnc2[nH]1 587025843 IQZKQKAGSXTPJH-QMMMGPOBSA-N 231.284 1.463 0 1 BDAF N[C@H](Cc1c(O)[nH]c2ccccc12)N=O 957950230 DGKVMLWDRKIQAR-VIFPVBQESA-N 205.217 1.467 0 1 BDAF O=c1c2cccnc2sn1-c1ccncc1 13605217 SVFHINLBNWYTPS-UHFFFAOYSA-N 229.264 1.842 0 1 BDAF CCOC[C@H]1CN(c2ccccc2)NC1=O 13821582 FWXGURVWVXWYNJ-SNVBAGLBSA-N 220.272 1.191 0 1 BDAF Cc1c(CCO)c(CO)cc2c1C(=O)[C@H](C)C2 14682901 QDZJDGJEGHSXFF-MRVPVSSYSA-N 234.295 1.397 0 1 BDAF endogenous,in-man CN1C(=O)[C@H]2C=C3CCCCC3=C[C@H]2N(C)C1=O 1644529 ABSYMFITPFFORO-NWDGAFQWSA-N 246.310 1.935 0 1 BDAF C/C=C(/C(=O)O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 103167389 VJROZJSYZROTHM-BERPJUGGSA-N 237.255 1.150 0 1 BDAF Oc1cccc(CNc2ncnc3c2NCN3)c1 59065082 RPDXXWXUUHHHMM-UHFFFAOYSA-N 243.270 1.589 0 1 BDAF in-vitro CC(=O)C[C@@H]1C[C@H](C[C@H]2CCCN2C)CN1C 2356429671 DOOCCULMIZKOCT-BFHYXJOUSA-N 238.375 1.770 0 1 BDAF CC(C)N1CC[C@H](CO)N(C)c2cccnc2C1 2356435535 FPPGMJBBFXOMIT-GFCCVEGCSA-N 249.358 1.493 0 1 BDAF CC=C(C=C(C)CC[C@@H](O)[C@H](C)C(N)=O)CO 2356516107 LNSBFHJMWYVCRZ-CMPLNLGQSA-N 241.331 1.134 0 1 BDAF CC(=O)OCC(C)=CCC[C@](C)(O)CC(=O)O 2356670304 JOYLASSUVMVSGN-LBPRGKRZSA-N 244.287 1.502 0 1 BDAF O=C1CCC(=O)[C@@H](Cc2cc(F)cc(F)c2)N1 2356838899 MEHVOWQIASSWQW-SNVBAGLBSA-N 239.221 1.355 0 1 BDAF CCc1cc2c(=O)[nH]c(C(=O)O)nc2s1 39240750 AHDUXONVAFONFC-UHFFFAOYSA-N 224.241 1.245 0 1 BDAF O=C(CO)c1cccn1CCc1ccc(O)cc1 84713659 JYXGPDOHRYTOBE-UHFFFAOYSA-N 245.278 1.611 0 1 BDAF CCCN[C@H](C)c1nc2c(C(N)=O)cccc2[nH]1 40410228 QRVIOJXPEZLSOL-MRVPVSSYSA-N 246.314 1.722 0 1 BDAF CN(C)C(=O)n1oc(CCC2CCC2)cc1=O 299871897 ZJTKVHIYBRNWBX-UHFFFAOYSA-N 238.287 1.704 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(N)=O)O2 587391152 SMRRYAWUEZHPGK-CYBMUJFWSA-N 248.282 1.177 0 1 BDAF Cc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586901138 PNDUPOZQWXILQD-NSHDSACASA-N 234.299 1.923 0 1 BDAF COc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2 1857601986 DHUKMBVSSOBFOR-WCQYABFASA-N 219.284 1.923 0 1 BDAF CN(C)C[C@@H]1CO[C@H]2Cc3ccccc3[C@@H]1O2 5941643 RDWGOPQMVXNOEN-MRVWCRGKSA-N 233.311 1.835 0 1 BDAF CCCCCCC(=O)C(=O)NCCCC(=O)O 13580790 LNHBXBLQLBLBQH-UHFFFAOYSA-N 243.303 1.507 0 1 BDAF COc1nn(-c2cccc(Cl)c2)c(=O)o1 169326805 TXBWXBUFDAQETH-UHFFFAOYSA-N 226.619 1.488 0 1 BDAF Cc1ncc([C@@H]2CN3CCC2CC3)nc1C 13448172 HZLFTADBJNHGTM-GFCCVEGCSA-N 217.316 1.903 0 1 BDAF CCCN1c2ccccc2C[C@H]1C1=NCCN1 29337301 ZYYGDUFRXNYWNW-ZDUSSCGKSA-N 229.327 1.829 0 1 BDAF Cn1c(=O)[nH]c2c(=O)sc3ccccc3c21 2485068 MUUVPYWJACIVGX-UHFFFAOYSA-N 232.264 1.442 0 1 BDAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CO 100779838 MDVYIGJINBYKOM-CYDGBPFRSA-N 230.348 1.817 0 1 BDAF endogenous,in-man Cc1cc2c(s1)NC1=NC(=O)[C@H](C)N1C2 27208094 RVWZJSXOSGIMJZ-LURJTMIESA-N 221.285 1.569 0 1 BDAF COC(=O)c1cc2cc(CO)ccc2oc1=O 45254920 BVABSSGMJLREHA-UHFFFAOYSA-N 234.207 1.072 0 1 BDAF Cc1noc([C@H]2C[C@H]3CC[C@H]2N(C)C3)n1 195318749 QKALTKQJJQNQFL-KXUCPTDWSA-N 207.277 1.576 0 1 BDAF CC[C@@H](C)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C 95602418 OAOGUUALRUCYIQ-NXEZZACHSA-N 240.347 1.406 0 3 BDAF C[C@@H]1C(=O)c2nc3nc(O)nc(O)c3cc2[C@H]1C 587562386 YWCGBGOMDTXQEC-WHFBIAKZSA-N 245.238 1.372 0 1 BDAF COc1ccc(C2=C[C@@H](CN)ON2)cc1C 958575146 XOHSURKFIRINDP-JTQLQIEISA-N 220.272 1.207 0 1 BDAF CCC1([C@H](C)C(C)(C)C)C(=O)NC(=O)NC1=O 169341521 VUVWUVZOQDOTPV-SSDOTTSWSA-N 240.303 1.431 0 1 BDAF COC(OC)c1cc2c(cc1C=O)OCO2 1613360 RWYRPEMGCYSEEM-UHFFFAOYSA-N 224.212 1.519 0 1 BDAF C[C@H](C=C1CN2CCC[C@H]2[C@](C)(O)C1)CO 2356322663 WVIOCVKUTMTYBR-KGYLQXTDSA-N 225.332 1.160 0 1 BDAF CN(C)C[C@@H]1CO[C@H]2Cc3ccccc3[C@H]1O2 105516892 RDWGOPQMVXNOEN-BNOWGMLFSA-N 233.311 1.835 0 1 BDAF Cc1n[nH]c(C)c1CCCN(C)c1ncccn1 32561848 SLERYHJZTMTTIB-UHFFFAOYSA-N 245.330 1.886 0 1 BDAF C[C@H]1CN=C(N(C)C)N1CCc1cccc(F)c1 36386713 XSIYLSMMZJVFHW-NSHDSACASA-N 249.333 1.990 0 3 BDAF COc1ccc(Cn2cncc2CCCO)cc1 45358255 JXKOXHSAQGTKRS-UHFFFAOYSA-N 246.310 1.865 0 1 BDAF C1[C@H]2[C@H]3[C@@H]4[C@H]([C@H]12)[C@]12CNC[C@]31[C@@H]1[C@H]3C[C@H]3[C@@H]2[C@H]41 254103426 QOLZMXFTTULWPW-BMMMEECRSA-N 225.335 1.600 0 1 BDAF COc1ncccc1OC[C@@H]1CCCN1 473090226 NINLMIQMKICSOD-VIFPVBQESA-N 208.261 1.221 0 1 BDAF COC(=O)c1ccnc2[nH]c([C@@H]3CCOC3)nc12 586911276 GJMNNEHMAFMWCI-SSDOTTSWSA-N 247.254 1.248 0 1 BDAF Nc1ccnc2[nH]c(-c3csc(O)n3)nc12 587018378 XNBVPJBIEIXLJA-UHFFFAOYSA-N 233.256 1.369 0 1 BDAF O=C(O)/C=C/c1cccc(/C=C(\O)C(=O)O)c1 1857542533 BYQQEWDVVMRYSY-PCOCSGSJSA-N 234.207 1.768 0 1 BDAF CNC(=O)CCc1cccc2ccc(OC)nc12 1772631689 DNWBHMKBAOQMBM-UHFFFAOYSA-N 244.294 1.922 0 1 BDAF COc1ccc2c(c1)c(CCNC(C)=O)cn2C 13473193 GSMWHFKFNGUYRN-UHFFFAOYSA-N 246.310 1.866 0 1 BDAF COc1cccc2c1N=C1[C@@H](O)CCN1C2 14638360 DHHUUJQJDSNGJC-VIFPVBQESA-N 218.256 1.305 0 1 BDAF C[C@H](N)C(=O)N[C@@H](B(F)F)c1ccccc1 169973940 ZLYNTEIFDGXAEM-IONNQARKSA-N 226.035 1.158 0 1 BDAF Cc1cccc2c1N(C)C[C@H](C1=NCCN1)O2 13518743 TZBSYCKGTLRGAL-LLVKDONJSA-N 231.299 1.194 0 1 BDAF Cc1cccc(CNC(=O)/C=C(\O)C(=O)O)c1 101434090 JNQFUFCVQSHFJH-POHAHGRESA-N 235.239 1.138 0 1 BDAF COc1ccc([C@@H](O)[C]2NC=CN2C)cc1 2356875710 AWQCCJSZOKQRIN-LLVKDONJSA-N 219.264 1.224 0 1 BDAF CN1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1 73164033 FXOLKQHGIOVLNM-FZMZJTMJSA-N 249.310 1.413 0 1 BDAF OCC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2NC1 78688788 XGNDUBUGJPTPDF-TZMCWYRMSA-N 240.306 1.698 0 1 BDAF Cc1c(Cl)[n+]([O-])nn1-c1ccccc1 84671684 QOIGEDZXYASBCB-UHFFFAOYSA-N 209.636 1.468 0 1 BDAF CC[C@@H](CN1C=CN(C)/C1=C/N=O)N(C)C 144422247 AOKLMYSUJJKFTM-DFYQSJSGSA-N 224.308 1.611 0 1 BDAF CC(=O)SCC[C@@H](CN(C)C)SC(C)=O 98085599 PLMGSOICBGBPPB-JTQLQIEISA-N 249.401 1.866 0 1 BDAF CCOC(=O)[C@@]1(O)CCCC[C@]1(CC)N(C)C 238757889 BORDUPYPIRUXNW-STQMWFEESA-N 243.347 1.565 0 1 BDAF Cc1cnc2c(c1)C(=O)[C@H]1C=CC=N[C@@H]1C2=O 1857548176 CLOOGDWFLGLSCM-WPRPVWTQSA-N 226.235 1.394 0 1 BDAF COc1ccc2c(c1)[C@](C)(CCN)C(=O)N2C 13118333 XEEBADQXIMNBQG-ZDUSSCGKSA-N 234.299 1.278 0 3 BDAF Oc1ccc2ncn([C@@H]3CCCC[C@@H]3O)c2n1 118266273 OKYPGAMUUVTDGK-ZJUUUORDSA-N 233.271 1.613 0 1 BDAF Cc1ccccc1-c1nc2c(cnn2C)c(=O)o1 25838 JKJQABCJJODOLI-UHFFFAOYSA-N 241.250 1.897 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@H]1CO[C@@]2(C)OC[C@H]1[C@H]2C 2356328289 RLTGJZSHBMKGOY-JPQSLZTNSA-N 242.315 1.218 0 1 BDAF CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1c1ccccc1 26569132 QNWKONRKOPHGOY-MNOVXSKESA-N 219.240 1.131 0 1 BDAF C[C@@]1(CCc2ccc(O)cc2)CC(=O)CC(=O)O1 35013100 ZCFYUROSPGFDAV-CQSZACIVSA-N 248.278 1.990 0 1 BDAF COc1ccc(CC2=NO[C@H]3CN(C)C[C@H]23)cc1 195502861 NIMPWROAHBNIDJ-OCCSQVGLSA-N 246.310 1.554 0 1 BDAF COc1cncc(N2[C@@H]3CCNC[C@@H]2CC3)c1 195190039 GCYULHICELESPR-QWRGUYRKSA-N 233.315 1.421 0 1 BDAF CC(C)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587562247 TUHSDSJLWCUIIC-ZETCQYMHSA-N 245.282 1.807 0 1 BDAF NC(=O)c1ccc2nc(C3=COCC3)[nH]c2c1 586913627 RSNHCROVPACZKH-UHFFFAOYSA-N 229.239 1.423 0 1 BDAF N[C@H]1CC[C@]2(CCC(=O)N2)[C@@H](c2ccccc2)C1 19695364 WYKBIGYDYQFIMT-GUTXKFCHSA-N 244.338 1.930 0 1 BDAF CN(C[C@H]1COC(N)=N1)c1cccc(Cl)c1 117980371 FKPACIJLQYIXHR-VIFPVBQESA-N 239.706 1.490 0 1 BDAF CN1CCCC[C@H]1[C@H](O)COc1ccccc1 26186538 QQNBBEGWAYXFQS-UONOGXRCSA-N 235.327 1.911 0 1 BDAF Cc1cccnc1-c1nccc2nc(N)nn12 28242411 QYRALTBLAYNRIJ-UHFFFAOYSA-N 226.243 1.077 0 1 BDAF COc1ccc(OCC[C@H]2COC(N)=N2)cc1 117260194 AUFWAGUVSMWFKR-VIFPVBQESA-N 236.271 1.178 0 1 BDAF C[C@@]1(CCO)O[C@]2(C)CC[C@H]1[C@H](O)C2 2356564475 QEVHRHVVLZRJJU-ZDCRXTMVSA-N 200.278 1.077 0 1 BDAF CC=C1C[C@H](C)[C@@](C)(C(=O)OC)OC1=O 2356671966 QOGMUCMPFUUPLG-CPCISQLKSA-N 212.245 1.447 0 1 BDAF CCCCC=CN(O)N[C@H](C)[C@@H](C)O 2356848940 PJZRWQULZVFETC-NXEZZACHSA-N 202.298 1.655 0 1 BDAF OCc1cccc(-c2nc3c(O)ncnc3[nH]2)c1 586894966 IFHQCNNPHCFEAV-UHFFFAOYSA-N 242.238 1.218 0 1 BDAF OCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586894571 MFNGGGVGMGPWPY-UHFFFAOYSA-N 242.181 1.419 0 1 BDAF CC1(c2ccc3c(O)nc(O)nc3n2)CC1 587562090 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OVVXDHPMTCWAAJ-ZCFIWIBFSA-N 224.210 1.825 0 1 BDAF Cc1nc2nc(N(C)C(C)C)ccc2[nH]c1=O 82231401 MZRRYAPEHFNKLT-UHFFFAOYSA-N 232.287 1.471 0 1 BDAF C1=C[C@H]2[C@@H]3C[C@@H]3[C@H]1[C@H]1CN(C3CCNCC3)C[C@H]21 299849090 PMBHZQOGSZGMEH-YZXKGSGOSA-N 244.382 1.738 0 1 BDAF Cn1cc2nc(-c3ccccc3)nc(N)c2n1 653768403 FBFPISSWCPJVIT-UHFFFAOYSA-N 225.255 1.613 0 1 BDAF CCc1c(O)nc2cc(O)ccc2c1O 1857752469 HBXZIVYCWUYXPJ-UHFFFAOYSA-N 205.213 1.914 0 1 BDAF O=C(O)/C(=C/c1ccccc1)C[P@@H](=O)O 1772635010 IXRPHBCNJUYSMJ-RMKNXTFCSA-N 226.168 1.622 0 1 BDAF NCC(=O)NCc1cccc(-c2ccccc2)c1 1772587705 QRSSVUXASHMUGY-UHFFFAOYSA-N 240.306 1.929 0 1 BDAF O=C1NC2(CCCCC2)[C@@H]2CCCC[C@H](O)[C@H]12 5566792 ISTPIBPQBJFNCF-GRYCIOLGSA-N 237.343 1.986 0 1 BDAF COc1cc2oc(C)cc(=O)c2c(O)c1OC 14814600 PJCFJNHVNWMRPD-UHFFFAOYSA-N 236.223 1.824 0 1 BDAF biogenic,in-vitro CC(C)O[P@](=O)(O)NC(=O)c1ccccc1 3168202 OMYSFAZWISETTL-UHFFFAOYSA-N 243.199 1.942 0 1 BDAF Cc1ccc([C@H]2NC(=O)c3[nH]nc(C)c32)cc1 20855379 MFUNLSWEPUDCOD-LLVKDONJSA-N 227.267 1.859 0 3 BDAF CCCCC[C@H](O)CC(=CC(=O)O)OC 2356395108 LUKBVAKONHBHSB-VIFPVBQESA-N 216.277 1.933 0 1 BDAF COC(=O)Cc1nc2cc(F)ccc2oc1=O 64526376 CMBVLYZJVKXZRD-UHFFFAOYSA-N 237.186 1.043 0 1 BDAF COc1cc(/C=C/[C@H](O)C[C@H](C)O)ccc1O 71315902 GGUVSMJXOQIVDG-JAQYDWNVSA-N 238.283 1.546 0 1 BDAF CSCCCN[C@@H]1CCc2n[nH]cc2C1 26466482 QUJDNNNGGPPYGI-SNVBAGLBSA-N 225.361 1.610 0 1 BDAF COC[C@@H](CCC(=O)OC)N1CCCC1 2356822293 FTYIRYHYBRBDBG-SNVBAGLBSA-N 215.293 1.050 0 1 BDAF CNC(=O)N/C=C/c1cc(OC)ccc1OC 95598108 OCTOZHPLDPQNTA-VOTSOKGWSA-N 236.271 1.604 0 1 BDAF Nc1ncccc1Cc1nc2ccc(O)cc2[nH]1 587253851 MAYSNCSIOLUSFO-UHFFFAOYSA-N 240.266 1.837 0 1 BDAF COc1cc2c3c(c1)O[C@@H]([C@@H](C)O)[C@@H](C2)C3=O 587451176 PGOJVBNVTZQHDP-IHPSOHBWSA-N 234.251 1.192 0 1 BDAF Cc1cncc2nc(C[C@@H](C)N(C)C)[nH]c12 587189746 DMOJYSSAEJCHAR-SECBINFHSA-N 218.304 1.759 0 1 BDAF C[C@H]1C[C@H](c2ccccc2)NS(=O)(=O)O1 12472764 VJBANFJMOILXST-WCBMZHEXSA-N 227.285 1.371 0 3 BDAF COc1ccc2nc3c(O)n(N)c(C)nc-3c2c1 101491137 GMJZRHJZFOVUTH-UHFFFAOYSA-N 244.254 1.273 0 1 BDAF COc1ccc2c(c1O)C[C@H]1CNC[C@@H]2C1 28470217 ZIFKLIOWIKMCIM-IUCAKERBSA-N 219.284 1.650 0 1 BDAF CCC[C@H](O)[C@H]1Oc2ccccc2[C@H]1O 2356497320 KNPWCQKBHQBQCL-MVWJERBFSA-N 208.257 1.642 0 1 BDAF CC=CC(=O)N(CC)[C@@H](CC)C(=O)N(C)C 2356839242 LSAMUAYPDHUBQD-JTQLQIEISA-N 226.320 1.278 0 1 BDAF CN1C(=O)CON=C1c1cccc2ccccc12 61906278 DIVMLTDUZPENKP-UHFFFAOYSA-N 240.262 1.990 0 3 BDAF CCCCCC[C@H](c1c[nH]cn1)[C@@H](N)C(=O)O 39210076 SUXWRUZSKRYAKP-MWLCHTKSSA-N 239.319 1.876 0 1 BDAF C[C@@H](CNCC(=O)O)Oc1ccc(Cl)cc1 38601687 NDKMRSPIBYXZSP-QMMMGPOBSA-N 243.690 1.782 0 1 BDAF Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1 1911575927 REZCIGMALXROCZ-GARJFASQSA-N 204.273 1.519 0 1 BDAF CCN1C(=O)CS[C@H]1C1=CCCN(C)C1 45299977 JSXYTYAHKQRPIG-NSHDSACASA-N 226.345 1.170 0 1 BDAF COC(=O)/C=C1/[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 141340946 YXWQILFVBAISMA-AQLKBREISA-N 222.284 1.513 0 1 BDAF O=c1ccn(CCc2ccccc2)cc1O 96272003 UIUDXDISKYUBSZ-UHFFFAOYSA-N 215.252 1.797 0 1 BDAF O=C1c2c([nH]c3ccccc3c2=O)[C@@H]2CCCN12 96927967 SQGVQVNTJFVDQL-JTQLQIEISA-N 240.262 1.819 0 1 BDAF C[C@@H]1CCC[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1 205799768 CDVLBLMYCPJLOU-PHFZQZLISA-N 228.288 1.160 0 1 BDAF Sc1ncnc2[nH]c(Br)nc12 1857586004 WXQHFYLUJSRHQG-UHFFFAOYSA-N 231.078 1.404 0 1 BDAF COc1cc(O)c2c(=O)cc(C(=O)O)oc2c1 165813463 LGMROWVWNCSLQC-UHFFFAOYSA-N 236.179 1.205 0 1 BDAF C1=C(n2cc(C3=NCCO3)nn2)CCCC1 28969276 XRKJHHWDVPLKME-UHFFFAOYSA-N 218.260 1.470 0 1 BDAF N[C@@H](C/C(=C\C1CCCCC1)C(=O)O)C(=O)O 29484302 SAPFSTBFFFRSED-ZKXNXJMVSA-N 241.287 1.380 0 1 BDAF CCOC(=O)N1CC(N)=Nc2ccccc2C1 34886270 KSPYSBGOHKNAHP-UHFFFAOYSA-N 233.271 1.647 0 1 BDAF CN1OC[C@H]2Cn3c(nc4ccccc43)[C@H]21 36373861 WLQWNUVRBLSSCJ-KCJUWKMLSA-N 215.256 1.584 0 3 BDAF c1ccc([C@H]2CO[C@@H](C3=NCCN3)CO2)cc1 73310319 MPFNVJVLRBBPHX-VXGBXAGGSA-N 232.283 1.145 0 1 BDAF CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 31862247 YHMPNGRXPJYGHK-BCFCROPCSA-N 232.279 1.418 0 1 BDAF C=[S@@](N)(=O)c1ccccc1Br 226158123 KGASXIDUPZEPJG-LLVKDONJSA-N 234.118 1.398 0 1 BDAF CCCCCn1cc(CC(=O)OCC)nn1 84710720 DWJMQTCUURPTCZ-UHFFFAOYSA-N 225.292 1.574 0 1 BDAF CNc1nc2c(C)ccc3[nH]c(NC)nc3c-2n1 138085749 KZPSUAMLICYVKF-UHFFFAOYSA-N 242.286 1.850 0 1 BDAF Oc1nc(O)c2ccc(-c3ccncc3)nc2n1 587554507 IXUCOCFKNPKYRU-UHFFFAOYSA-N 240.222 1.498 0 1 BDAF Cc1c(F)ccc2nc([C@]3(N)CCOC3)[nH]c12 587248077 BYXIPDQDASYZTA-LBPRGKRZSA-N 235.262 1.585 0 1 BDAF COc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cn1 586916914 ILFFLMCLWXIMBG-SSDLBLMSSA-N 205.217 1.426 0 1 BDAF C[C@@H]1CN(C(=O)OCc2ccccc2)O[C@H]1O 1857591328 TXWYZZHOYUOABX-MWLCHTKSSA-N 237.255 1.525 0 1 BDAF CCCCS[C@H]1C[C@H](O)[C@@H]2OC[C@H]1O2 1857612331 PSRZDTZJKUTDNE-QCLAVDOMSA-N 218.318 1.394 0 1 BDAF CCC[C@H](C(N)=O)C1=C[C@H](O)C(O)=CC1 101179407 QEGRGBZVXBXLLV-WPRPVWTQSA-N 211.261 1.021 0 1 BDAF C[C@@H](O)CC=Cc1cccc(O)c1CO 2356718811 HCGXNPIBSQYRLJ-SECBINFHSA-N 208.257 1.669 0 1 BDAF COC(=O)c1c(O)cc(C=O)c(O)c1C 2356728666 QQIPHXQKXBPUSX-UHFFFAOYSA-N 210.185 1.005 0 1 BDAF CCSc1n[nH]c(=O)n1-c1ccccc1 40380631 NKJSLXHLQXUGOA-UHFFFAOYSA-N 221.285 1.673 0 1 BDAF O=C(NO)c1ccc(Cc2ccncc2)cc1 146373922 MHZZCSYKUYVDCG-UHFFFAOYSA-N 228.251 1.791 0 1 BDAF OCCc1ccc2nc(CC3OCCO3)[nH]c2c1 586907945 LAGMMLUXEFEMIM-UHFFFAOYSA-N 248.282 1.013 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cnncc2[nH]1 587963601 PAVQHQQSCVDGNW-JGVFFNPUSA-N 230.271 1.511 0 1 BDAF N[C@H](N=O)c1ccc(C(F)(F)F)nc1 958524355 OVMCMJAKVSDWLZ-ZCFIWIBFSA-N 205.139 1.824 0 1 BDAF COC(=O)CCCc1c(OC)cc(=O)oc1C 1857760012 NKTLEOWEOOHFNG-UHFFFAOYSA-N 240.255 1.453 0 1 BDAF COc1ccc2c(=O)c3c([nH]c2c1)OCC3=O 5543916 MZTLCNSWGBNAPC-UHFFFAOYSA-N 231.207 1.112 0 1 BDAF CC[C@@H]1CCc2occ(CO)c(=O)c2[C@@H]1O 15122069 BFQQKLXDPGTJKC-RDDDGLTNSA-N 224.256 1.138 0 1 BDAF in-man,metabolite CC(C)N[C@@H](C)[C@@H](O)COc1ccccc1 169319853 HMPHEDPUQHQOQO-AAEUAGOBSA-N 223.316 1.813 0 1 BDAF CCC1([C@@H](C)C(C)(C)C)C(=O)NC(=O)NC1=O 169341519 VUVWUVZOQDOTPV-ZETCQYMHSA-N 240.303 1.431 0 1 BDAF O=C1CC[C@]2(c3ccccc3)OCCCN12 3636666 JYZKUBUPZIRYAK-CYBMUJFWSA-N 217.268 1.882 0 1 BDAF O=c1[nH]cnc2c(Cc3cccnc3)c[nH]c12 19373 HFPSHRVJTXLPIA-UHFFFAOYSA-N 226.239 1.237 0 1 BDAF CC(C)(C)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O 28711728 XOKZREMICRBSKT-CKIJPRSSSA-N 233.311 1.982 0 1 BDAF CCCCC=C1OC(=O)C2=C1CC[C@@H](O)[C@H]2O 2356555346 RPQMMYCOKKAFTQ-BXKDBHETSA-N 238.283 1.430 0 1 BDAF CC1(C)Oc2ccc(/C=C/C(=O)O)cc2C[C@H]1O 38977627 ILTHKXACPHXMAG-FVOPLDGLSA-N 248.278 1.859 0 1 BDAF O=CN/C=C/c1cc(Br)ccc1O 34369283 VDUAHTSLLNUNQN-ONEGZZNKSA-N 242.072 1.871 0 1 BDAF C[C@@]12CC3C[C@]1(C)CC3(CNC(=N)N)C2 40834573 ZJSJILKVUGNWHF-XZNFRSMWSA-N 207.321 1.686 0 1 BDAF CC[C@H]1OCCC[C@H]1c1nc2c(N)ncnc2[nH]1 586908272 CGZAQMCZHKXZFT-HTQZYQBOSA-N 247.302 1.608 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(N)ccnc2[nH]1 587961553 GFGXRAUDUXOMKP-YUMQZZPRSA-N 244.298 1.698 0 1 BDAF Fc1cnc2[nH]c(C3=COCC3)nc2c1 586914057 ZFGSAOHTARHXEU-UHFFFAOYSA-N 205.192 1.858 0 1 BDAF CC(C)(O)[C@@H]1Cc2cc(C(=O)O)ccc2O1 13366088 SJPHNOVSXSGUAF-JTQLQIEISA-N 222.240 1.459 0 1 BDAF c1nsnc1O[C@H]1CN2CCC1CC2 13777575 OXVYIGYBJPRJPX-QMMMGPOBSA-N 211.290 1.011 0 1 BDAF CC[C@@H](C)NC(=O)OCCCc1c[nH]cn1 13782927 RSHJCGZZSGNBHO-SECBINFHSA-N 225.292 1.867 0 1 BDAF in-vivo COC(=O)C1=C[C@H]2CCC[C@@]1(O)[C@H](C(C)=O)C2 102958928 SNDQMKAHNIJHJE-OUJBWJOFSA-N 238.283 1.226 0 1 BDAF c1cc2c(cc1CN1C[C@@H]3C[C@@H](C1)O3)OCO2 101996833 RMWMGCZBVOPMRQ-QWRGUYRKSA-N 233.267 1.388 0 1 BDAF CC1=Nc2c(C)nn(C)c2C2=NC(C)(C)CN12 102222131 RFHURMNANNCRKS-UHFFFAOYSA-N 231.303 1.633 0 1 BDAF CC(=O)NCn1cc(-c2cccc(C)c2)c(=O)o1 28378680 LYYIIUGQRHRCRW-UHFFFAOYSA-N 246.266 1.510 0 1 BDAF CC1=NNC(=O)Nc2c1c(=O)[nH]c1ccccc21 64573222 URKFEFUSNAQRQI-UHFFFAOYSA-N 242.238 1.387 0 1 BDAF COc1c(C=O)c(O)cc(CC(C)=O)c1C=O 2356821520 GBPNBLMREURVFD-UHFFFAOYSA-N 236.223 1.157 0 1 BDAF Cc1cc(-c2c[nH]c(C(N)=O)c2)ccn1 218889270 LBTIZDWNNJGFHX-UHFFFAOYSA-N 201.229 1.484 0 1 BDAF Cc1nc2nc(N3CCC[C@@H]3C)ccc2[nH]c1=O 82231278 GCXHHGBWVQZPSY-QMMMGPOBSA-N 244.298 1.615 0 1 BDAF CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1 45496959 VFJKHNUYUPLPLJ-SNVBAGLBSA-N 214.309 1.415 0 1 BDAF in-vitro O=c1oc(-c2cccnc2Cl)ns1 95589161 LDGGAAJVCAMBAP-UHFFFAOYSA-N 214.633 1.812 0 1 BDAF C1[C@H]2[C@H]1[C@@H]1C3C4[C@@H]5[C@@H]6C[C@H]6[C@@H]4[C@@]14CNC[C@]54[C@@H]32 254103429 QOLZMXFTTULWPW-MOSPAWINSA-N 225.335 1.600 0 1 BDAF Nc1cc2nc([C@H](N)C3CC3)[nH]c2cc1N 587255905 TZXMPZJFQRMKDB-SNVBAGLBSA-N 217.276 1.137 0 1 BDAF C[C@@H](O)Cc1nc2ccc(F)c(F)c2[nH]1 586888372 CJMUXEVCYFUFTO-RXMQYKEDSA-N 212.199 1.764 0 1 BDAF COCC(=O)Cc1nc2ccc(C)cc2[nH]1 587562641 ASEIPEJSCSNQSQ-UHFFFAOYSA-N 218.256 1.629 0 1 BDAF Cc1cnc(C)c([C@H]2CN3CC[C@H]2C3)n1 13448232 OQPBLOGNMUWGDU-QWRGUYRKSA-N 203.289 1.513 0 1 BDAF C[C@]12CC[C@H](N)[C@](CO)(Cc3ccc(O)cc31)C2 13755901 TYULFMDMDFGHME-RRFJBIMHSA-N 247.338 1.696 0 1 BDAF CC(C)COc1cccc2nc(N)nc(N)c12 28971477 OPXOMKVWRHZUSA-UHFFFAOYSA-N 232.287 1.829 0 1 BDAF COC=Cc1cc2c(cc1C(=O)O)OCO2 2356314257 VMSMVFCULXKAAA-UHFFFAOYSA-N 222.196 1.731 0 1 BDAF CC(=O)[C@]12O[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H]1OC2=O 2356498993 OIMNCZKHBRGBKF-MBENIPJFSA-N 238.283 1.465 0 1 BDAF CCCCC(=O)[C@H](CO)C[C@@H]1OC(=O)C[C@@H]1C 2356684195 MXURERHZFWQVPE-NHCYSSNCSA-N 242.315 1.696 0 1 BDAF NNc1nnc(-c2cccc(O)c2)s1 27991194 IBZWECCETYDYPS-UHFFFAOYSA-N 208.246 1.196 0 1 BDAF C[C@@H]1Cc2cccc(C(=O)O)c2OB1O 1911581848 JIQXDTWOVRTYGZ-ZCFIWIBFSA-N 206.006 1.190 0 1 BDAF CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccco1 141426166 KQWVICMSFKEFBG-SECBINFHSA-N 249.266 1.720 0 1 BDAF CCS[C@H]1CC[C@@H]2N[C@@H]1C[C@@H]2C(=O)OC 169368429 AHPPWALLNNTVTD-QEYWKRMJSA-N 229.345 1.422 0 1 BDAF O=P(O)(O)CSc1ccccc1 28397788 JPIROWHTPUZLPV-UHFFFAOYSA-N 204.187 1.914 0 1 BDAF O[C@H]1C=C(Cl)C(Cl)=C(Cl)[C@@H]1O 59067147 GPDKUIYQHXBVLA-BBIVZNJYSA-N 215.463 1.534 0 1 BDAF in-vitro Cc1cc2c(c(C)c1CCO)[C@@H](O)[C@@H](C)C2=O 85948129 ROMHAAKXDLTBQF-XPTSAGLGSA-N 234.295 1.704 0 1 BDAF COc1ccc2nc[c-](CCNC(C)=O)c2c1 70450855 PHTSDQHRCAALCW-UHFFFAOYSA-N 231.275 1.641 0 1 BDAF biogenic,in-vitro CCN(CC)c1ccc(N)c2nc[nH]c(=O)c12 96937608 LYXHFELXEYMXGF-UHFFFAOYSA-N 232.287 1.352 0 1 BDAF CC[C@H]1C(=O)NC(=O)N1c1ccc(C)cc1 95872337 KYHSHPUSOSQAQG-JTQLQIEISA-N 218.256 1.830 0 1 BDAF COC(=O)CCN1CCc2ccc(C)cc21 1857537018 LNZZQXLHZIIVKP-UHFFFAOYSA-N 219.284 1.921 0 1 BDAF O=c1cc(N2CCOCC2)oc2ccccc12 4590 QNFWERYZJLBANZ-UHFFFAOYSA-N 231.251 1.630 0 1 BDAF in-vivo O=C(NC1CC1)[C@@H]1CCC(=O)N1C1CCCC1 219811 FNLYLCZYOJXFTI-NSHDSACASA-N 236.315 1.199 0 3 BDAF O=c1c(O)c(O)oc2ccc(Cl)cc12 6094062 OUKHBRYSFUWDPR-UHFFFAOYSA-N 212.588 1.858 0 1 BDAF C/C(=C1/NC(=S)NC1=O)c1cccs1 102956142 MEYXDSARYAPJFE-ALCCZGGFSA-N 224.310 1.483 0 1 BDAF Cc1cc(C)c(O[C@H](C)C2=NCCN2)cc1N 27705771 GTZRKOPFUNKNSZ-SNVBAGLBSA-N 233.315 1.655 0 1 BDAF Cc1c2n(c3ccccc13)CC[C@H]1NCCN[C@@H]21 27310902 MZBHFOOBVCJOHH-TZMCWYRMSA-N 241.338 1.956 0 1 BDAF O=C1CCCN(c2ccc(Cl)cc2)N1 28765229 YGXPZMGUKMPBEY-UHFFFAOYSA-N 210.664 1.971 0 1 BDAF Cc1ccc2[nH]ccc2c1NC1=NCCN1 1911574626 KJZSSLMBQRBGDS-UHFFFAOYSA-N 214.272 1.847 0 1 BDAF CC1(C)C[C@@H](CO[N+](=O)[O-])C(C)(C)N1[O] 136035075 NXMDRLFAMRQMMF-ZETCQYMHSA-N 217.245 1.419 0 1 BDAF investigational COc1ccc2c(C)cc(=O)n(C)c2c1OC 40846176 DHJBSOKLGMWDBA-UHFFFAOYSA-N 233.267 1.864 0 1 BDAF in-vivo CN(C)CCOc1cc(C(C)(C)C)nc(N)n1 40954955 GGCFHMFNELHSJY-UHFFFAOYSA-N 238.335 1.297 0 1 BDAF COc1ccccc1OC[C@@H](C)COC(N)=O 71789470 ZVGNHFVKHFXCOQ-SECBINFHSA-N 239.271 1.805 0 1 BDAF O=NCC(=O)Nc1ccc(C(=O)O)cc1 169718133 HWBDXWFXCPDWBE-UHFFFAOYSA-N 208.173 1.090 0 1 BDAF CN1CC[C@H](C(=O)c2cncc(C3CC3)c2)C1=O 205754109 UTFXFQHOBGNPLI-GFCCVEGCSA-N 244.294 1.620 0 1 BDAF O=C1c2cccnc2[C@H](O)N1Cc1cccs1 4034502 CUTMJYFXWZIUHJ-LBPRGKRZSA-N 246.291 1.790 0 3 BDAF CC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N 101431321 RGYJBOARWGVZCG-MUWHJKNJSA-N 244.216 1.392 0 1 BDAF C[C@H](O)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356308695 OYSMOLDBBVCADN-SBFPOUOMSA-N 228.332 1.472 0 1 BDAF CC[C@H](O)[C@@H]1C[C@H](C=COC(C)=O)C=C[C@@H]1O 2356407847 MPZSMSYBWHBMJE-CYDGBPFRSA-N 240.299 1.387 0 1 BDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)CCCO3 72170622 GGVMGWWCUXIJKM-ZDUSSCGKSA-N 245.278 1.966 0 1 BDAF CN1CC[C@@H](c2c[nH]c3ccccc23)[C@H](O)C1 40488905 GVKCPEMZQPFRBK-SMDDNHRTSA-N 230.311 1.948 0 1 BDAF CN(c1ncnc2c(=O)[nH]ccc12)C1CCCC1 96285205 PULLAMAVGIYLFA-UHFFFAOYSA-N 244.298 1.697 0 1 BDAF COc1c(O)cc(O)c2c1C(=O)O[C@H](C)C2 238776634 QRBHHBZDQMUFJV-RXMQYKEDSA-N 224.212 1.208 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cncc(C)c2[nH]1 587234820 JBDYGNAAVAIHBN-HTQZYQBOSA-N 230.271 1.116 0 1 BDAF C[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587562167 QNMAXSDDYOEGHD-LURJTMIESA-N 231.255 1.561 0 1 BDAF CCc1ccc2nc([C@@H]3C[C@H]3C(=O)NC)[nH]c2c1 587234647 HVDCDDNUWLFFRR-NXEZZACHSA-N 243.310 1.975 0 1 BDAF C/C=C/COCN1C=CN(C)C1=CN=O 1857539768 NCYUQCRAHIPOLP-JYJLNZLWSA-N 209.249 1.821 0 1 BDAF C[C@@H](CCc1ccccc1)OS(N)(=O)=O 12465811 XXPKMBMSYZNATL-VIFPVBQESA-N 229.301 1.228 0 3 BDAF CCCOc1cc(C)c(NC(=O)CN)c(C)c1 169315376 GJVNBUIMVBOHOX-UHFFFAOYSA-N 236.315 1.989 0 1 BDAF CCOC(=O)c1[cH-]c(=O)nc2ccccc12 103540672 SQNPFCXNIGNHMG-UHFFFAOYSA-N 216.216 1.491 0 1 BDAF biogenic,in-vitro CC(C)[C@@]1(C2=NCCN2)COc2ccccc2O1 26006547 NVENSGDHJBTNMF-CQSZACIVSA-N 246.310 1.854 0 1 BDAF O=C(O)[C@H](Cc1ccccc1)Cc1cnc[nH]1 29219977 FIRWNPLLGCTCRF-LLVKDONJSA-N 230.267 1.896 0 1 BDAF CC=CC=C1C=C[C@@H]2NC[C@H](CC)[C@H](O)[C@@]12O 2356672390 HZSZGECQJDGGRQ-DOERSZECSA-N 235.327 1.149 0 1 BDAF C[C@@H]1CC(=O)c2oc(=O)c3c(O)cc(O)cc3c21 2356790450 FPCAETIHDLRPEL-RXMQYKEDSA-N 246.218 1.894 0 1 BDAF COC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2 40847265 LSZKWFKGWIAJOP-UHFFFAOYSA-N 248.234 1.690 0 1 BDAF c1ccc(OC2CC2)c(OCC2=NCCN2)c1 96934306 JFZSEYPHJYDMAZ-UHFFFAOYSA-N 232.283 1.608 0 1 BDAF C=C(NC(C)=O)c1nc2nc(Cl)c[nH]c-2n1 587204623 XYMQNVLFTFKZDO-UHFFFAOYSA-N 237.650 1.065 0 1 BDAF Cc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2n1 587043696 UMBGDZZAVPBDDB-MRVPVSSYSA-N 248.311 1.170 0 1 BDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C)nc2[nH]1 587236403 WBPIUTMBSSCVID-YUMQZZPRSA-N 230.271 1.116 0 1 BDAF CC(C)(C)[C@H](N)c1nc2cnncc2[nH]1 587258649 HWBRPRLRLJFLOA-MRVPVSSYSA-N 205.265 1.399 0 1 BDAF c1ccc(-c2ccno2)c(NCC2=NCCN2)c1 13438356 LQBHYWDFUZWZET-UHFFFAOYSA-N 242.282 1.755 0 1 BDAF CN1OC[C@H]2Cn3c(nc4ccccc43)[C@@H]21 13657546 WLQWNUVRBLSSCJ-LDYMZIIASA-N 215.256 1.584 0 3 BDAF COc1ccc2c3c([nH]c2c1)C(C(=O)O)=NCC3 14445293 YORAHDDRCPQNEN-UHFFFAOYSA-N 244.250 1.606 0 1 BDAF C[C@H](N)C(=O)N[C@H](B(F)F)c1ccccc1 169973913 ZLYNTEIFDGXAEM-CBAPKCEASA-N 226.035 1.158 0 1 BDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1C(=O)O 2356349920 QNHUKXZHEMSPPA-WRWGMCAJSA-N 240.299 1.341 0 1 BDAF CC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O 8606873 UBQVUEGKYIRSKT-UHFFFAOYSA-N 244.294 1.515 0 3 BDAF Cc1cccc(OC[C@@H](O)CN[C@H](C)C[18F])c1 101547357 DIYDLIFSZIZBCW-PLPJJUSKSA-N 240.309 1.682 0 1 BDAF CC1=CC(O)(O)CC(C)(C)[C@@H]1C=C[C@H](C)O 2356524264 XEEADALXYJFRNI-WDEREUQCSA-N 226.316 1.597 0 1 BDAF COc1ccc2c(c1)C=[N+]([O-])C(C)(C)C2 34516676 UZVPSXROTJKNLJ-UHFFFAOYSA-N 205.257 1.959 0 1 BDAF NC[C@@H](O)CCCCCCCCCO 96913220 VACDYJJLSBXGNG-NSHDSACASA-N 203.326 1.419 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2cc(Cl)ncc2[nH]1 587246723 MCGBTRAKBFMAQH-WDSKDSINSA-N 222.679 1.816 0 1 BDAF CC(C)C[C@H](O)c1nc2ccnc(O)c2[nH]1 586900936 LIATYPDBBPNUND-QMMMGPOBSA-N 221.260 1.743 0 1 BDAF C[C@@H](F)[C@@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587123897 KTGFWXJQCWUEBR-SVGQVSJJSA-N 236.250 1.020 0 1 BDAF N=C(N)c1ccc([C@@H]2CCCB(O)O2)cc1 1857541859 CKXUFCCABFLFFT-JTQLQIEISA-N 218.065 1.303 0 1 BDAF CC1(C)C[C@@H]2[C@H]3CC[C@H](O)[C@](C)(O)[C@@H](C[C@H]21)O3 2356419670 ZVDMJEKDXPQFRO-ZVBWPKDRSA-N 240.343 1.712 0 1 BDAF O=C(C[C@H](O)C(=O)O)c1cccc(Cl)c1 26743639 KVBQYDKDYQZJQR-VIFPVBQESA-N 228.631 1.358 0 1 BDAF Cc1oc2c(c(=O)c1C)[C@H]1CC[C@H](C2)N1C 100900389 WBTZDCUVPGAROE-NXEZZACHSA-N 219.284 1.948 0 1 BDAF in-vitro CC(C)n1cnc2c(N(C)C)ncnc21 26942533 VOXDZIUTCLEOGT-UHFFFAOYSA-N 205.265 1.473 0 1 BDAF CC(C)(O)[C@H]1Cc2cc(C=CCO)ccc2O1 2356532228 URAVGAVOMPKTLI-CYBMUJFWSA-N 234.295 1.767 0 1 BDAF Cn1cc([C@H]2CCN=C(N)N2)c2ccccc21 45255605 GMYWMPPRMOYTIG-LLVKDONJSA-N 228.299 1.527 0 1 BDAF Nc1nc(N)c2c(N3CCCC3)cccc2n1 82229574 VQJRZFLQDSIQOU-UHFFFAOYSA-N 229.287 1.394 0 1 BDAF Nc1cnc(-c2nc3cc(F)ccc3[nH]2)nc1 587252419 FAHRRFJDUYADPT-UHFFFAOYSA-N 229.218 1.741 0 1 BDAF O=C1CCC[C@H](c2nc3ncc[nH]c-3n2)CC1 586887504 UMPBXYCMJZVQCT-QMMMGPOBSA-N 230.271 1.921 0 1 BDAF COCCC1(CN2CC[C@H](C(N)=O)C2)CCC1 96003245 IXOBKUATLJKWKG-NSHDSACASA-N 240.347 1.000 0 1 BDAF Cc1cnc([C@@H]2CN3CC[C@H]2C3)c(C)n1 13448235 FLROAPRZXBQHPB-WDEREUQCSA-N 203.289 1.513 0 1 BDAF C[C@@]12CC[C@@H]([C@@H](CCO)C1)[C@@](C)(CCO)O2 2356423106 OCVMQZTUMWZHLP-WUHRBBMRSA-N 228.332 1.715 0 1 BDAF COC(=O)[C@@]12CC[C@H](C(F)(F)C1=O)C2(C)C 102965413 WXASKDCRCVAPLV-QUBYGPBYSA-N 232.226 1.800 0 1 BDAF CCn1nc(-c2cccs2)n(C)c1=O 26669028 BQJKURVSYAWFBG-UHFFFAOYSA-N 209.274 1.330 0 1 BDAF CC(C)NC[C@@H](O)COc1cccc2[nH]cnc12 39235871 QNMDRPAWNOJQTC-SNVBAGLBSA-N 249.314 1.301 0 1 BDAF CC(C)OC(=O)/C=C/c1cc(=O)c(O)co1 40412953 ZTACFELTEDWNGX-ONEGZZNKSA-N 224.212 1.310 0 1 BDAF CCCC[C@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@@H]21 49793325 VYWKYLOLYLNJFO-BHNWBGBOSA-N 244.302 1.666 0 1 BDAF CCNC(=O)[C@H](C)Cn1nc(C)cc1C 621476552 SKTIISXESGCOCR-MRVPVSSYSA-N 209.293 1.272 0 1 BDAF CCCC/C=C/c1nc2c(O)nc(=N)[nH]c2[nH]1 587964926 FFJBPUWTSQWJJK-AATRIKPKSA-N 233.275 1.674 0 1 BDAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)O)[C@@H](C2)C3=O 587449991 LGSHNMXQHVFXHE-LJXOEOAUSA-N 248.278 1.582 0 1 BDAF CC(=O)NCc1ccccc1-n1c(C)nnc1C 1857613035 FLTCDBPTYKZRMD-UHFFFAOYSA-N 244.298 1.520 0 1 BDAF O=c1oc(-c2ccccc2F)nc2nccnc12 136742475 UDSVMNOFWJGGFJ-UHFFFAOYSA-N 243.197 1.784 0 1 BDAF CNC(=O)NCCc1coc2ccc(OC)cc12 13781746 UXXUGNLLQGBVMX-UHFFFAOYSA-N 248.282 1.913 0 1 BDAF CN1CCC2(CC1)OC(=O)N(C(C)(C)C)C2=O 11052 OAKOJUCCQRBCCT-UHFFFAOYSA-N 240.303 1.228 0 1 BDAF N[C@@]1(C(=O)O)C[C@@H]2C[C@@H]1c1ccccc12 101347798 JUPLZXSOBSRGGE-KOLSJAJHSA-N 203.241 1.443 0 1 BDAF Oc1nnc(-c2ccccc2)c2cncn12 29404716 SYXOEYSGPNUYIV-UHFFFAOYSA-N 212.212 1.497 0 1 BDAF Cc1cccc(N/C(N=O)=C2\NON=C2N)c1 104005657 FWPPTFKJVRDXKT-CSKARUKUSA-N 233.231 1.149 0 3 BDAF CC[C@H](N)C(=O)CCCCCC(=O)O 103178408 KVUBBTNPUYLATA-QMMMGPOBSA-N 201.266 1.328 0 1 BDAF CN(N)c1nnc(CCc2ccccc2)s1 26383537 WRHFDWUIKNKAHA-UHFFFAOYSA-N 234.328 1.633 0 1 BDAF CC(=O)NCCCCC[C@H](C)[C@H](C)O 2356804662 ZJIMVXLDDNBLAK-UWVGGRQHSA-N 201.310 1.700 0 1 BDAF CN1CCN([C@H]2CCc3ccccc3C2=O)CC1 29039239 HSVQUWIFRPRPSJ-AWEZNQCLSA-N 244.338 1.432 0 1 BDAF O=C1C[C@@H](c2cccc(F)c2)n2ncnc2N1 72176026 HWNILEXKDPYPKW-VIFPVBQESA-N 232.218 1.349 0 1 BDAF CC(C)[C@H]1C(=O)OCc2ccc(C=O)n21 219813335 LCOCKLFFBMNHDZ-JTQLQIEISA-N 207.229 1.555 0 1 BDAF O=C1N[C@@H]2[C@H](CCCCCCO)SC[C@@H]2N1 84706997 WJXHGPZGUGYUGT-GUBZILKMSA-N 244.360 1.095 0 1 BDAF Cc1cc(-c2cc(C(N)=O)nn2C)c(C)s1 299827105 OUWVCFHUARYSKF-UHFFFAOYSA-N 235.312 1.864 0 1 BDAF C[C@H](C(=O)[C@H]1CO[C@@]2(C)OC[C@@H]1[C@@H]2C)[C@@H](C)O 653900946 RLTGJZSHBMKGOY-URASHGAGSA-N 242.315 1.218 0 1 BDAF C[C@@H]1O[C@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586916967 JFIJSFRMHDFREA-WVZVXSGGSA-N 244.176 1.783 0 1 BDAF O=C(O)[C@@H]1C=C(c2ccc(Cl)s2)NO1 958035129 IDROZKJFXPGUEE-YFKPBYRVSA-N 231.660 1.730 0 1 BDAF CCC[C@H]1OCc2c(OC)cc(=O)oc2[C@H]1O 1772580298 VWYYNACOORUTNR-KCJUWKMLSA-N 240.255 1.381 0 1 BDAF Nc1nc(N)c2nc(Cc3ccccc3)[nH]c2n1 5974598 AFWYNOWVYKOMGZ-UHFFFAOYSA-N 240.270 1.108 0 1 BDAF in-vivo CSc1ccc(N2C[C@@H](CO)OC2=O)cc1 11524431 QPXCTJMLKKNYGA-VIFPVBQESA-N 239.296 1.726 0 1 BDAF CC(C)(O)c1cc2cc([C@@H](O)CO)ccc2o1 13306543 SHLOVMJTBKBUOL-JTQLQIEISA-N 236.267 1.686 0 1 BDAF CC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12 208094568 YQZZHUQLRWPXNZ-ONEGZZNKSA-N 246.270 1.244 0 1 BDAF Nc1cccc(Oc2ccc3c(c2)B(O)OC3)c1 170140433 LDPQANUOAFUHJP-UHFFFAOYSA-N 241.055 1.279 0 1 BDAF O=C1c2cc(O)ccc2O[C@@H]2CC[C@@H](C(=O)O)[C@H]12 2356728753 UBUDHORULOYWEA-ONOSFVFSSA-N 248.234 1.447 0 1 BDAF CCOC(=O)C1=C(C)/C(=C(/C)NO)C(C)=N1 33823537 YRGKRWZISKRUHS-CMDGGOBGSA-N 224.260 1.551 0 3 BDAF C/C(=C\Cc1cc(/C=C/C(=O)O)ccc1O)CO 238769075 WIONBNBDOOYIGS-ALEWDTKOSA-N 248.278 1.971 0 1 BDAF c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1 95571888 VTICMARMQUNXBS-UHFFFAOYSA-N 241.298 1.837 0 1 BDAF in-vitro CC(=O)N1C(=O)N(C(C)(C)C)C(=O)C1(C)C 169337336 ZBZPNGMQYDPZDW-UHFFFAOYSA-N 226.276 1.374 0 1 BDAF CCC(=O)N[C@H]1COc2cccc(OC)c2C1 13781242 JVRFONKKXQMUHE-SECBINFHSA-N 235.283 1.525 0 1 BDAF CN1[C@@H]2CC[C@@H]1CN(c1cncnc1)CC2 101202573 LBTLHVWUTXXMNI-GHMZBOCLSA-N 218.304 1.150 0 1 BDAF Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C[C@H](N)[C@H]1O)O2 105480931 SYHZFEIFEYPYGB-FTYKPCCVSA-N 235.283 1.037 0 1 BDAF CC1(C)[C@H]2C[C@@H](SCCO)[C@@](C)(O)C[C@H]21 254145250 LIJDNFQOQBNEML-XNDJQWLSSA-N 230.373 1.898 0 1 BDAF Oc1nncc2nc(-c3cnc(Cl)nc3)[nH]c12 587086079 RGNPWEJDIWVLJG-UHFFFAOYSA-N 248.633 1.169 0 1 BDAF CC(C)[C@H](N)c1nc2cc(F)cnc2[nH]1 587259150 QSXCXKMDNJWHDM-QMMMGPOBSA-N 208.240 1.753 0 1 BDAF CC1=CC=C(C[C@@H]2CCOC2=O)C(=O)OC1 1772630403 PRXUROGWHNGIOJ-JTQLQIEISA-N 222.240 1.369 0 1 BDAF NC(=O)C1=C(O)CCn2c1nc1ccccc12 13740042 MTWWXQHNIRQVOZ-UHFFFAOYSA-N 229.239 1.194 0 1 BDAF Nc1nc(N)c2c(n1)NC[C@H](c1ccccc1)N2 2046942 VEKRIXRQADJFAG-MRVPVSSYSA-N 242.286 1.220 0 1 BDAF CC[C@H](C)C(NC(=O)[C@@H](N)[C@@H](C)CC)=C(O)O 100387086 OHXHHJOSJWGMNF-CIUDSAMLSA-N 244.335 1.807 0 1 BDAF endogenous,in-vitro CC(C)C[C@H](N)[C@@H]1Cc2cccc(O)c2C(=O)O1 28770401 OSYMQISFLPLMQG-JQWIXIFHSA-N 249.310 1.847 0 1 BDAF Cc1ccoc1C(=O)N1C[C@@H]2CNC[C@H](C2)C1 101570646 FDNXWEUROWLDDO-QWRGUYRKSA-N 234.299 1.270 0 1 BDAF COCc1nnc2ccc(-c3ccccc3)nn12 27649492 RYZDENNZPZHRKU-UHFFFAOYSA-N 240.266 1.938 0 1 BDAF CC[C@@H]1OC(C)(C)O[C@@H]2[C@H](C)C(=O)O[C@]12C 2356695645 PNQJVJWMCMKFJT-APOZVJGGSA-N 228.288 1.868 0 1 BDAF NC[C@@H](CCCCc1ccccc1)c1nn[nH]n1 36143291 MKQPQELZPHLDSA-GFCCVEGCSA-N 245.330 1.655 0 1 BDAF CC(=O)c1cc2ncc(C(=O)NC3CC3)cc2[nH]1 72323399 SEZQAOBBVGENNX-UHFFFAOYSA-N 243.266 1.658 0 1 BDAF COc1cc(OC)c2c(c1)[C@H](C)OC2=O 40395620 KZXFFWHBUZGTRE-LURJTMIESA-N 208.213 1.935 0 1 BDAF N=C(N)N1C[C@H]2[C@H]3C=C[C@H]([C@H]2C1)[C@@H]1C=C[C@@H]31 261113680 ILQKWSSMXZKJSI-IXJGYNTHSA-N 215.300 1.046 0 1 BDAF Cn1cc(-c2ccncc2)c2c(N)ncnc21 473085246 WDGCHRYHJNXMIU-UHFFFAOYSA-N 225.255 1.613 0 1 BDAF C[C@@H](C[C@H](N)N=O)NC(=O)OC(C)(C)C 957668219 DIFLEBTZOPKLSR-NKWVEPMBSA-N 217.269 1.341 0 1 BDAF O=C1C=CCCN1C(=O)/C=C/c1cccnc1 1857639007 XCJUYJNIKZHPBJ-VOTSOKGWSA-N 228.251 1.410 0 1 BDAF CCc1c(-c2ccncc2)c[nH]c1C(N)=O 1772644197 BDVKKXRTQYBQFJ-UHFFFAOYSA-N 215.256 1.738 0 1 BDAF Cc1ccc(/C(O)=C/C2=NC[C@H](C)NC2=O)cc1 101693484 FGDQBHPBLLRSDR-BNDQCTAISA-N 244.294 1.853 0 1 BDAF CC=Cc1cc2c(c(=O)o1)C(=O)[C@](O)(CC)O2 2356873585 ZGBUMMJDRKYHIL-LBPRGKRZSA-N 236.223 1.347 0 1 BDAF C[C@H](Oc1ccc(Cn2ccnc2)cc1)C(=O)O 36242031 NWCMVIZBXFTGLL-JTQLQIEISA-N 246.266 1.783 0 1 BDAF Cc1cc(=O)oc2c(C=O)c(O)c(F)cc12 221059837 WJFRHYDPZWNQNC-UHFFFAOYSA-N 222.171 1.759 0 1 BDAF C[C@@H]1COc2cccc(F)c2S(=O)(=O)N1C 96020555 IEKXAQGBSOLENZ-SSDOTTSWSA-N 245.275 1.227 0 3 BDAF CCN1C(=O)C[C@@H](c2cccc(CN)c2)C1=O 263620237 AJBOSGPUTQMKJM-NSHDSACASA-N 232.283 1.008 0 1 BDAF in-vitro Cc1cnc(Cl)c2[nH]c(CCO)nc12 586894538 KVBGZGLVCZXRGT-UHFFFAOYSA-N 211.652 1.455 0 1 BDAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](N)N=O 957671183 NALHOTKESJRWKE-DTWKUNHWSA-N 245.323 1.977 0 1 BDAF CC1CCC(n2cc3[nH]c(=N)[nH]cc-3c2=O)CC1 1857576693 MFXJZTDIZLCAJR-UHFFFAOYSA-N 246.314 1.840 0 1 BDAF Oc1nc2cccc3c2n1C[C@@H]1CCCN1C3 6567612 QBKTZUADCXHXNA-JTQLQIEISA-N 229.283 1.720 0 1 BDAF CC(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101854540 RJVDGBPUJARLGF-UWVGGRQHSA-N 207.273 1.594 0 1 BDAF NC1=C[C@@H]2Nc3cc(N)ccc3C(=O)[C@H]2C=C1 101275335 UFDGFWYRIMJUBV-ONGXEEELSA-N 227.267 1.274 0 1 BDAF Clc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 25966282 CKXWRJNYEPKBPI-VGMNWLOBSA-N 209.680 1.738 0 1 BDAF Clc1cccc2c1C[C@@H](C1=NCCN1)O2 27649678 QBSZXEZLIKENOS-JTQLQIEISA-N 222.675 1.645 0 1 BDAF C[S@@](=O)CCCCCCCC[C@@H](N)C(=O)O 535384735 QRXRWDDFTQIZAV-QLJPJBMISA-N 249.376 1.508 0 1 BDAF biogenic,in-vitro S=C1NCCCN1CCc1ccccc1 45358532 GDDAFHVANJOBAU-UHFFFAOYSA-N 220.341 1.809 0 1 BDAF CC(C)[C@H](NCC(=O)c1ccccc1)C(=O)O 45168108 SHFSZCVWTMTTOK-LBPRGKRZSA-N 235.283 1.568 0 1 BDAF CN1CCCC[C@H](NC(=O)C(C)(C)C)C1=O 199261110 SRIRDNCYVBDOHO-VIFPVBQESA-N 226.320 1.160 0 3 BDAF CC[C@@H]1C/C=C\CCNC(=O)CCC(=O)N1 95661294 GFSGVEMMBIHCBJ-UMBAGQNISA-N 224.304 1.128 0 1 BDAF Nc1cnc(-c2nc3cc(O)ccc3[nH]2)nc1 587252701 JWOCIPPLNRVJAF-UHFFFAOYSA-N 227.227 1.308 0 1 BDAF O=C(O)/C=C/C=C\c1nc2cnncc2[nH]1 587967459 HVCGOPFQGQCYMN-HSFFGMMNSA-N 216.200 1.007 0 1 BDAF C[C@H](O)Cc1nc2ccc(F)c(F)c2[nH]1 586888373 CJMUXEVCYFUFTO-YFKPBYRVSA-N 212.199 1.764 0 1 BDAF CC(=O)Oc1ccc(C=C2N=C(C)OC2=O)cc1 1857533696 IIFDOCUPPJXLMD-UHFFFAOYSA-N 245.234 1.928 0 1 BDAF O=C1C=CCCN1C(=O)/C=C/c1ccccn1 204945355 HYCQHEMRZICENW-BQYQJAHWSA-N 228.251 1.410 0 1 BDAF Nc1ncnc2ncn(Cc3ccc(F)cc3)c12 13608607 CQLKWESHTUNFIE-UHFFFAOYSA-N 243.245 1.596 0 1 BDAF Nc1nc2c(Cc3cccs3)c[nH]c2c(=O)[nH]1 13861141 FJABJEFAQUFECU-UHFFFAOYSA-N 246.295 1.486 0 1 BDAF Cc1cnc(C)c([C@H]2CN3CCC2CC3)n1 13448181 HUYPKLAJCAWRKF-LBPRGKRZSA-N 217.316 1.903 0 1 BDAF CC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C(C)C 27878928 SZRIFDVDLXQXTH-FOGDFJRCSA-N 242.271 1.300 0 1 BDAF Fc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1 117050939 ZTSSUVKQGBVRTE-WEDXCCLWSA-N 208.236 1.350 0 1 BDAF O=C1CCCN2C[C@@H]3CCN[C@@H]4CCC[C@H]([C@H]34)[C@@H]12 2356425931 NLSTZAFFNDSJGQ-HPYVJYLESA-N 248.370 1.428 0 1 BDAF Clc1cccc2c1O[C@H](C1=NCCN1)C2 27650386 KIHYZHPQWRBRML-VIFPVBQESA-N 222.675 1.645 0 1 BDAF C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12 28571455 PKOPGQYFQBKBPB-VXNVDRBHSA-N 223.707 1.458 0 1 BDAF NC[C@@H](NO)c1c[nH]c2ccc(F)cc12 71295354 NKWDOXRKTDAXBH-SNVBAGLBSA-N 209.224 1.286 0 1 BDAF CNC1=C(C(=O)Nc2ccccc2)[C@H](C)OC1=O 40393607 NHLXYNBTCNQUBE-QMMMGPOBSA-N 246.266 1.044 0 1 BDAF COc1ccc(OC)c([C@@H]2C[C@@H]2NC(C)=O)c1 95595660 PKLKVZBBISYERZ-JQWIXIFHSA-N 235.283 1.696 0 1 BDAF c1cc2c(Nc3ccncc3)ncnn2c1 299836059 YHABYTGQYXIQOG-UHFFFAOYSA-N 211.228 1.868 0 1 BDAF C=[S@@](C)(O)=NC(=O)c1ccccc1N 958565632 IATIDFJAQHPKIP-AWEZNQCLSA-N 212.274 1.281 0 1 BDAF C[C@@H]1OC(=O)c2c(ccc(CO)c2O)[C@H]1C 13461138 NKBUOKRVRGFIDM-BQBZGAKWSA-N 222.240 1.547 0 1 BDAF CCC[C@](C)(O)[C@H](O)[C@@]1(C)C[C@@H](C)C(=O)O1 2356375438 CMRPPBFRISETMO-NUGNTBJXSA-N 230.304 1.240 0 1 BDAF O=C1N[C@@H](c2ccc(O)cc2)[C@H]2CC[C@H]1C2 103012231 FCNHGISFSWEVED-NHCYSSNCSA-N 217.268 1.979 0 1 BDAF CC[C@H](C)[C@@H](O)[C@@H](O)Cc1ccccc1 113140790 RBQGXGKGCGSNPQ-WCFLWFBJSA-N 208.301 1.997 0 1 BDAF S=C1NCCN1CCCc1ccccc1 45372600 NGMNNHBWURXNID-UHFFFAOYSA-N 220.341 1.809 0 1 BDAF CC[C@H](CN1C=CN(C)/C1=C/N=O)N(C)C 144422445 AOKLMYSUJJKFTM-UBYNWHESSA-N 224.308 1.611 0 1 BDAF COc1cccc(C2=NC(=O)C(O)=CC2)c1 95921338 UGMJNFNGAUVDRE-UHFFFAOYSA-N 217.224 1.857 0 1 BDAF in-vitro CC[C@@]1(NC(C)=O)C[C@H]2C[C@H]1C[C@H]2NC(C)=O 251922192 BAWAPMYFJGDHHF-YVECIDJPSA-N 238.331 1.206 0 3 BDAF C1[C@H]2[C@H]3C4C5[C@H]6[C@@H]7C[C@H]7[C@H]5C5(CNCC365)[C@H]4[C@H]12 254103422 QOLZMXFTTULWPW-AHUGRPDBSA-N 225.335 1.600 0 1 BDAF Oc1cccc([C@@H](O)c2nc3ncc[nH]c-3n2)c1 586892029 QUNDAYZMYKCUIQ-SECBINFHSA-N 242.238 1.092 0 1 BDAF Oc1nc(O)c2ccc(C(F)(F)Cl)nc2n1 587368911 RKVDGPNDRYJJOR-UHFFFAOYSA-N 247.588 1.724 0 1 BDAF CC(C)O[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587560703 DOCMUPSCGQYVJE-QMMMGPOBSA-N 247.254 1.458 0 1 BDAF COc1ccc(F)cc1[C@@]1(F)C[C@H]1CN 1857577135 DVECNBJKBXUHOP-WRWORJQWSA-N 213.227 1.978 0 1 BDAF CC1=NO[C@]2(C1)C(=O)Nc1ccccc12 5757836 LNIJOLZBHHLEMQ-NSHDSACASA-N 202.213 1.630 0 1 BDAF COc1ccc2c(c1)[C@@](C)(CCN)C(=O)N2C 13118334 XEEBADQXIMNBQG-CYBMUJFWSA-N 234.299 1.278 0 3 BDAF CN1CC[C@@]2(c3cccc(O)c3)CCC[C@@H]1[C@H]2O 13454255 CTLFZKBHJPSVMV-RBSFLKMASA-N 247.338 1.879 0 1 BDAF CN1C(=O)[C@@]2(C=C[C@H](O)CC2)c2ccccc21 1654039 SBHKAPKPPWQRCN-IINYFYTJSA-N 229.279 1.612 0 1 BDAF CCC[C@@H]([C@H](O)c1ccccc1)N(C)N 64470309 DWENATKKWCDEIV-NWDGAFQWSA-N 208.305 1.694 0 1 BDAF O=C(O)[C@@H](NCc1ccccc1)c1cc(O)no1 29333735 XIBLDTHMLXQDKN-NSHDSACASA-N 248.238 1.296 0 1 BDAF CCCN1CCO[C@H](c2ccc(O)c(N)c2)C1 28957475 HZWYVVALALXEJB-ZDUSSCGKSA-N 236.315 1.758 0 1 BDAF O=Cc1c[nH]c(=O)nc1NCc1ccccc1 84711573 VZNPWFDQQFKSIO-UHFFFAOYSA-N 229.239 1.195 0 1 BDAF C[C@@]1(CO)C=Cc2c(ccc3c2OC[C@@H](O)C3)O1 43153663 UFMWABKUSKFAGZ-HZMBPMFUSA-N 248.278 1.139 0 1 BDAF CN1CCc2cc3nc(N)sc3cc2CC1 95584874 CVHMNBOWZFIXEJ-UHFFFAOYSA-N 233.340 1.909 0 1 BDAF C[C@@H]1O[C@H]1c1nc2ccc(C(=N)N)cc2[nH]1 586917207 NXQPJGWAFNAHEH-SSDLBLMSSA-N 216.244 1.307 0 1 BDAF N=c1cc2nc([C@@H](N)c3ccsc3)[nH]c2c[nH]1 587026885 MVGOHHXNTBUKFG-JTQLQIEISA-N 245.311 1.480 0 1 BDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccnc(O)c2[nH]1 587962498 JTKBXAXGSWPOLZ-JGVFFNPUSA-N 245.282 1.821 0 1 BDAF N=c1[nH]ccc2nc([C@@H](N)c3ccsc3)[nH]c12 587026027 JYSITPDNFWCHPT-QMMMGPOBSA-N 245.311 1.480 0 1 BDAF N[C@@H](c1nc2ccnc(O)c2[nH]1)C1CC1 587255866 RGSBJIJLSMNSDT-SSDOTTSWSA-N 204.233 1.073 0 1 BDAF CCN(C)C(=O)c1c(O)nc2cnccc2c1O 1857614620 UNDSRBFKGILIBW-UHFFFAOYSA-N 247.254 1.133 0 1 BDAF CCO[C@H](c1cc(OC)ccc1O)[C@H](C)O 15112819 ZKMDFCVTJQLGIW-UFBFGSQYSA-N 226.272 1.859 0 1 BDAF biogenic,in-vitro CC[C@@H](C)C(NC(=O)[C@@H](N)C(C)C)=C(O)O 100388824 QRRRFSIKXPSBKO-SFYZADRCSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro Clc1ccc2c(c1)CCN(CC1=NCCN1)C2 27655145 SGCPJYFWAZSDIT-UHFFFAOYSA-N 249.745 1.700 0 1 BDAF CC(=O)[C@@H](C)Nc1ccccc1C(=O)O 2356819476 FCBCCKJRTMUBHB-SSDOTTSWSA-N 207.229 1.774 0 1 BDAF Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1C 45301437 ADDHMQDYCGJBSA-UHFFFAOYSA-N 245.330 1.489 0 1 BDAF C[C@@H](Cc1nc2cnccc2[nH]1)N(C)C 587192040 QVZKATXYKDJPLL-QMMMGPOBSA-N 204.277 1.451 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(O)c2[nH]1 587236544 XONGBOBUUFWOCY-RNFRBKRXSA-N 231.255 1.118 0 1 BDAF CO/C(=C/C(=O)O)c1c(C)oc(C)cc1=O 13397896 JMMYNIBVDWEZBT-WEVVVXLNSA-N 224.212 1.329 0 1 BDAF COc1nsnc1O[C@H]1CN2CCC1CC2 13777529 FKUNFLFZVYVRKQ-QMMMGPOBSA-N 241.316 1.020 0 1 BDAF CCCN1CCN(c2cccccc2=O)CC1 28002630 UDHRDAIHPPYHMD-UHFFFAOYSA-N 232.327 1.579 0 1 BDAF C[C@H](O)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702334 MEEZETRFTIOSBP-PSASIEDQSA-N 229.216 1.123 0 1 BDAF CC=Cc1oc(=O)c(C)c(OC)c1C=O 2356456267 WRUSPRWTCGCGGF-UHFFFAOYSA-N 208.213 1.802 0 1 BDAF CCOc1cncc([C@H]2CN3CC[C@@H]2C3)n1 26821442 ZGJVZHCYEFIWJD-ZJUUUORDSA-N 219.288 1.294 0 1 BDAF OCC=CC=C[C@H]1Cc2cc(O)cc(O)c2O1 2356843942 NQXQVSUQVNEFEV-NSHDSACASA-N 234.251 1.506 0 1 BDAF C[C@@H]1CCCCC[C@H](O)[C@H](O)/C=C\C(=O)O1 33954936 PLHJPQNLCWFPFY-QBZRCGKNSA-N 228.288 1.160 0 1 BDAF CN1[C@H](COc2cccnc2F)C[C@H]2C[C@H]21 1911578198 ZKFJPGLUUMQAFH-LPEHRKFASA-N 222.263 1.692 0 1 BDAF c1ccc(C2=NO[C@@]3(C2)CN2CC[C@@H]3C2)cc1 73162969 YPNBNFCVVDMASK-OCCSQVGLSA-N 228.295 1.885 0 1 BDAF CCOc1ccc([C@H]2CNC(=O)CS2)cc1 45358276 CBRYZPDPVZGCMA-LLVKDONJSA-N 237.324 1.989 0 1 BDAF in-vivo O=C1OCC(Cc2ccc3c(c2)OCO3)=C1O 85881487 BUCANRHPLQVXCB-UHFFFAOYSA-N 234.207 1.327 0 1 BDAF c1cc(Nc2ccc([C@@H]3CNCCO3)cc2)n[nH]1 149993453 YZMKQAVRKXNKFH-LBPRGKRZSA-N 244.298 1.814 0 1 BDAF NC(=O)c1ccc(Nc2ccncn2)cc1 144548800 KZRLONVLCSQCGQ-UHFFFAOYSA-N 214.228 1.319 0 1 BDAF CCOC(=O)/C(O)=C1\C=N[C@H]2C=CC=C[C@@H]12 617958196 GZAXROWIPAEZLA-LRKRMGCHSA-N 219.240 1.557 0 1 BDAF CC(C)C[C@H](O)c1nc2ncc[nH]c-2n1 586901111 PCFDXPOXPMYMMI-ZETCQYMHSA-N 206.249 1.384 0 1 BDAF N=c1[nH]onc1-c1cc2c3c(cccc3n1)CC2 587211812 XDRMPJRJCMIPNQ-UHFFFAOYSA-N 238.250 1.796 0 1 BDAF COC[C@H](C)c1ccc2c(O)nc(O)nc2n1 587555518 PFGIMDMFKMCJLY-LURJTMIESA-N 235.243 1.186 0 1 BDAF N[C@@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)C1CC1 587255276 BHKAJRAIGFCYCE-SECBINFHSA-N 249.245 1.810 0 1 BDAF N[C@H](N=O)c1cn(Cc2ccccc2)nn1 957998450 CKOAMENEQIYPPH-SNVBAGLBSA-N 217.232 1.050 0 1 BDAF Clc1ccc2c(n1)O[C@]13CC[C@@H]1NC[C@@H]23 168000606 CRXFCGUGNWJSEY-LAEOZQHASA-N 222.675 1.715 0 1 BDAF O=C([C@@H]1CCOC1)N1N=CC[C@@H]1c1ccccc1 1857573618 MOWFVBLCRGVOHJ-CHWSQXEVSA-N 244.294 1.982 0 1 BDAF O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12 1857613860 HXIPGZKTJOAKDT-GMTAPVOTSA-N 209.220 1.442 0 1 BDAF CO[C@H]1C=C[C@@]2(c3ccc(O)cc3)CCN[C@H]2C1 1772650475 GGPJHCXMRSQPSS-KKUMJFAQSA-N 245.322 1.967 0 1 BDAF Cn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O 12405590 OCIVKCYXPVPVPT-UHFFFAOYSA-N 241.250 1.222 0 1 BDAF C[C@@H]1CN(c2cccc(Cl)n2)NC(=O)N1 13759092 QVFPFVBPNCESQD-ZCFIWIBFSA-N 226.667 1.158 0 1 BDAF CCc1ccc(NS(=O)(=O)O)cc1 16052169 HXARYYGNSVTEFC-UHFFFAOYSA-N 201.247 1.464 0 1 BDAF in-vivo CN(CC1CCCCC1)c1cc(=O)c(=O)[nH][nH]1 205731580 YHGODDQJKSTLBC-UHFFFAOYSA-N 237.303 1.080 0 1 BDAF O=C(O)C=C(O)CCCCCCC(=O)O 2356485271 ZFONAUHRORWDHV-UHFFFAOYSA-N 216.233 1.938 0 1 BDAF COc1ccc2c(O)c3nnnc-3oc2c1C 101260539 JAAOAAOXXSWVTG-UHFFFAOYSA-N 231.211 1.745 0 1 BDAF CC1(C)N([O])C(c2cccc(O)c2)=[N+]([O-])C1(C)C 101438364 DABRBFTWNQEWFC-UHFFFAOYSA-N 249.290 1.867 0 1 BDAF COC(=CC(=O)O)[C@@H]1CO[C@](C)(OC)[C@H]1C 2356323460 LGJVYTQKCOXZFU-RNSXUZJQSA-N 230.260 1.246 0 1 BDAF O=Cc1cc(C(=O)O)c(O)c([C@@H]2CCCO2)c1 28650445 RZYDTNQZRNBBFZ-JTQLQIEISA-N 236.223 1.754 0 1 BDAF N=c1ccn(O)cc1CCc1ccccc1 31636856 PKFOGCWNVSSACE-UHFFFAOYSA-N 214.268 1.990 0 3 BDAF O=C(NC[C@@H]1CC2CCN1CC2)c1ccccc1 84709322 QGXGAFJPLVNVNX-AWEZNQCLSA-N 244.338 1.901 0 1 BDAF CO[C@H]1C=CC[C@]2(C1)NCC[C@@H]1COC(=O)C=C12 238785657 IIKZSHPQUJKBQV-UHIISALHSA-N 249.310 1.183 0 1 BDAF C=C1C=Cc2ncc(Br)n2N1 957562886 PFTWNUJXGBLKGS-UHFFFAOYSA-N 212.050 1.730 0 1 BDAF O=P(O)(O)[C@@H](CO)CCCc1ccccc1 1772586093 GQXRDSAUDJUCRB-LLVKDONJSA-N 244.227 1.548 0 1 BDAF CCN(Cc1ccc(Cl)nc1)C(=N)NC 13798244 VSIVKVXPIAELEN-UHFFFAOYSA-N 226.711 1.711 0 1 BDAF C=Cc1ccc2occ(-c3nnn[nH]3)c(=O)c2c1 169335553 HMRWAMIWYNUKNI-UHFFFAOYSA-N 240.222 1.616 0 1 BDAF Nc1nc2cc(Cc3ccsc3)[nH]c2c(=O)[nH]1 169714502 QEWHDRALIAZAFN-UHFFFAOYSA-N 246.295 1.486 0 1 BDAF COc1cccc2c(CCNC(C)=O)c[nH]c12 13781217 ODCRWEXUHLLMNN-UHFFFAOYSA-N 232.283 1.855 0 1 BDAF O=c1c(C2CCCC2)c(O)c2cccnc2n1O 103548756 QHMJHXXRZXAFLA-UHFFFAOYSA-N 246.266 1.997 0 1 BDAF in-vitro O=C(O)c1ccc2c(c1)N1C(=O)C[C@H]1C[C@H]2F 27208451 VFHYJAZQZSRGAA-VXNVDRBHSA-N 235.214 1.904 0 1 BDAF CCCC=Cc1oc2c(c(=O)c1O)C(=O)N[C@H]2C 2356494551 HMBMGHWBIGFCDL-ZETCQYMHSA-N 249.266 1.963 0 1 BDAF C[C@H](O)[C@@H]1C[C@@H](O)c2cccc(O)c2CO1 2356709808 VWZHVDDMUSWGIT-BPTDKIDVSA-N 224.256 1.095 0 1 BDAF Nc1c2c(nc3c1[C@@H](O)CC3)CCCC2 11686132 ICSNMZKBWLEDFN-JTQLQIEISA-N 204.273 1.522 0 1 BDAF biogenic CN1C=CN(COCC2CC2)/C1=C/N=O 136889912 WJTUQIHSCRGMMU-UXBLZVDNSA-N 209.249 1.654 0 1 BDAF Cc1c([N+](=O)NC#N)c(-c2cccs2)nn1C 377836334 CAYIGWNJFCYPKD-UHFFFAOYSA-N 248.291 1.853 0 1 BDAF N=c1cc[nH]cc1-c1nc2nc(Cl)c[nH]c-2n1 587248658 AKAOOKVCWRWMLZ-UHFFFAOYSA-N 246.661 1.432 0 1 BDAF Cc1cncc2nc([C@H]3CSCC(=O)N3)[nH]c12 587044244 YCZFGNHPLNQMGY-MRVPVSSYSA-N 248.311 1.170 0 1 BDAF CC1(C)OC(=O)C[C@H]1c1nc2cncnc2[nH]1 586906983 GMDORMDHTGSMKW-LURJTMIESA-N 232.243 1.162 0 1 BDAF N=c1cc2nc(-c3cccc(CO)c3)[nH]c2c[nH]1 586895192 TZXSRISAAGUGIO-UHFFFAOYSA-N 240.266 1.530 0 1 BDAF N[C@@H](COc1ccc(-c2nnco2)cc1)N=O 957756888 ZCSSLZOGDCCZEI-SECBINFHSA-N 234.215 1.167 0 1 BDAF CN1CCc2cnn(C)c2[C@H]1C1=CCCOC1 963954457 KTWZMLBWFJXPFX-GFCCVEGCSA-N 233.315 1.296 0 1 BDAF CNCCOc1cc(COc2ccccc2)on1 1857556084 XEGPRMWYDHSVMA-UHFFFAOYSA-N 248.282 1.852 0 1 BDAF NC(=O)Cc1cccnc1-c1ccccc1F 1857557591 BSMJZRDCXFYXBZ-UHFFFAOYSA-N 230.242 1.916 0 1 BDAF CCCCCC[C@@H]([C@@H](C)O)n1cnnn1 12405538 OWCNYEHLPOMJOI-ZJUUUORDSA-N 212.297 1.565 0 1 BDAF O=c1ncnc2o[nH]c(-c3ccc(F)cc3)c1-2 12731046 FDCINKDYWHNKMF-UHFFFAOYSA-N 231.186 1.669 0 3 BDAF O=C1CCC[C@H]2C[C@@H](O)CC[C@]23CCCN13 206042975 NZMYMPCVWUOLTC-GMXVVIOVSA-N 223.316 1.693 0 3 BDAF COc1ccc(C2=NNC[C@@H]2C)c(OC)c1 103213103 GFUPCMMBLSYXAC-QMMMGPOBSA-N 220.272 1.647 0 1 BDAF CC[C@H](C)N1CCc2c(C)nc3ncnn3c21 28021754 VBCFJWZFGZELKD-QMMMGPOBSA-N 231.303 1.594 0 1 BDAF CCSc1cccc(OS(C)(=O)=O)n1 103179391 ZOYYTOUKXDTYGP-UHFFFAOYSA-N 233.314 1.532 0 1 BDAF Cc1c([C@H](C)[C@H](C)O)oc(=O)c(C)c1O 2356843603 NNNBCYAVKDGOLY-XRGYYRRGSA-N 212.245 1.447 0 1 BDAF N[C@H]1CCC[C@@H](C[C@H](C(=O)O)c2cnc[nH]2)C1 34027984 IJYXPKYOLPUBTD-UTLUCORTSA-N 237.303 1.486 0 1 BDAF CCC[C@H]1CC(=O)N([C@@H](CCC)C(N)=O)C1 33966585 HAZDGRIPRJYBOR-UWVGGRQHSA-N 226.320 1.289 0 1 BDAF CC(=O)C[C@H]1N[C@@H](O)C[C@@H]2C=CC=C[C@@H]21 238779106 AIOZJVUSISKTAI-YFKTTZPYSA-N 207.273 1.004 0 1 BDAF CC1(C)CC(=O)c2cc(CCO)ccc2O1 230480228 SFCUNKIVPDRXGX-UHFFFAOYSA-N 220.268 1.965 0 1 BDAF O=[S@@]1C=C(N2CCOCC2)c2ccccc21 253678865 SGIVHZHSNBRJMG-MRXNPFEDSA-N 235.308 1.438 0 1 BDAF Nc1ccnc2[nH]c([C@H]3CC[C@@H](N)C3)nc12 587246688 IQZGAOFLDNVQBO-NKWVEPMBSA-N 217.276 1.135 0 1 BDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN(C)C)O2 587387159 NOIQAIIZBKIYBO-AWEZNQCLSA-N 248.326 1.863 0 1 BDAF C=C1Nc2ccccc2C(=O)N1CCC(=O)O 957725186 XVIACYYCURECPM-UHFFFAOYSA-N 232.239 1.500 0 1 BDAF C=C1Nc2c(ccc(C)c2C)C(=O)N1N 957725185 WTWRSECPDCZUPS-UHFFFAOYSA-N 203.245 1.516 0 1 BDAF COc1nc2ccccc2nc1CCC(N)=O 1857761772 XAEGQMQSVPNKBM-UHFFFAOYSA-N 231.255 1.056 0 1 BDAF Cc1nc(OC2CCC2)nc(N2CCC2)c1O 1772581998 HRAJDFYKYZEWSV-UHFFFAOYSA-N 235.287 1.632 0 1 BDAF c1nsnc1O[C@@H]1CN2CCC1CC2 13777577 OXVYIGYBJPRJPX-MRVPVSSYSA-N 211.290 1.011 0 1 BDAF O=c1[nH]c(Cl)c(C2=CCCCC2)c(=O)[nH]1 14972743 LHJSSPAXGUEMNU-UHFFFAOYSA-N 226.663 1.674 0 1 BDAF O=C(O)Cn1ccc(C(=O)Cc2ccccc2)c1 13493086 WFQWGGIARSZHJT-UHFFFAOYSA-N 243.262 1.998 0 1 BDAF C1CC1c1nsc([C@@H]2CN3CC[C@H]2C3)n1 58529060 MWHKGPNUYCNZOX-DTWKUNHWSA-N 221.329 1.835 0 1 BDAF CCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O 26644693 LIHJTOHHFXKHPK-CQSZACIVSA-N 246.310 1.898 0 1 BDAF NC[C@@H]1C[C@@]1(C(=O)N1CCCC1)c1ccccc1 26966723 WDLBUKLHPSKQTF-DZGCQCFKSA-N 244.338 1.525 0 1 BDAF CCc1ccc2oc(N)c(C(N)=O)c(=O)c2c1 103176806 OGPQJLHYYRXHRO-UHFFFAOYSA-N 232.239 1.037 0 1 BDAF C[C@H](O)[C@H](C)C(=O)[C@@H]1CO[C@@H]2O[C@H](C)[C@@H](C)[C@H]12 2356328413 UXJIQWCHCFRCDF-RNTFLWMOSA-N 242.315 1.216 0 1 BDAF C=CC=C[C@]1(C)C[C@@H](C(=O)C[C@@H](C)O)C(=O)O1 2356706013 NYXBCEPIKAHGDK-GBIKHYSHSA-N 238.283 1.390 0 1 BDAF COc1ccc(N)c(-c2ccc(C(N)=O)[nH]2)c1 43068608 OTLKZLMHFSZTIF-UHFFFAOYSA-N 231.255 1.371 0 1 BDAF CCC(=O)CC(=O)Nc1ccccc1O 1857545504 JZNCNUHMEJLDRM-UHFFFAOYSA-N 207.229 1.700 0 1 BDAF Fc1cc(C2=NCCO2)cc(F)c1F 1772586327 RCJKBJDBVQKYDU-UHFFFAOYSA-N 201.147 1.881 0 1 BDAF CCNC(=O)Nc1nc2ccncc2s1 1772638379 QURMXCPPLHSAHA-UHFFFAOYSA-N 222.273 1.833 0 1 BDAF C[C@H](O)CCCCCCC[C@H](O)CC(=O)O 13485462 VKFCFBZYXIQAIJ-QWRGUYRKSA-N 232.320 1.934 0 1 BDAF O=C1N[C@@H](c2ccccc2)Nc2ncccc21 25974755 KSVCXYZWRHMFEQ-NSHDSACASA-N 225.251 1.936 0 1 BDAF CN[C@H]1CCN(c2ccnc(NCC(C)C)n2)C1 114700002 ROOXXUYZFBALHV-NSHDSACASA-N 249.362 1.343 0 1 BDAF COc1cc(O)c2c(c1)[C@@H](O)[C@H](C)CC2=O 2356720159 SAILRNIIGOBTGD-INWYIAFRSA-N 222.240 1.657 0 1 BDAF O=C1CCCN1[C@H]1CC(c2ccoc2)=NO1 66097294 HTABJWLPCJIFHB-LLVKDONJSA-N 220.228 1.353 0 1 BDAF O=Cc1c(O)ccc2c1[C@@H]1CCCO[C@@H]1O2 40972923 VYFMMVYVFMCQHC-JVXZTZIISA-N 220.224 1.817 0 1 BDAF O=C(CCNC(=O)C(F)F)c1ccccc1 45498519 BDDKUAOEYZJCJB-UHFFFAOYSA-N 227.210 1.641 0 1 BDAF CC(C)N(CCO)CCC(=O)c1nccs1 45365212 OIWZXSWSLAIRGH-UHFFFAOYSA-N 242.344 1.419 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2ccc(Cl)nc2[nH]1 587125967 UPDYYMPXVRWTRW-MHTLYPKNSA-N 228.658 1.969 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(N)ncnc2[nH]1 587964168 ZDHFAVFDZXIYEB-RNFRBKRXSA-N 245.286 1.093 0 1 BDAF Cc1cc(=O)c(O)cn1-c1cccc(C(=O)O)c1 1857594886 BPIHWBYXCGBWQE-UHFFFAOYSA-N 245.234 1.550 0 1 BDAF O=C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 156630679 RYLSVBDVGRSVHE-PAPYEOQZSA-N 248.370 1.524 0 1 BDAF O=C(O)CCC1=COC(CCC(=O)O)=CO1 2356326334 WURHVUVQHWJXRS-UHFFFAOYSA-N 228.200 1.446 0 1 BDAF C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2CC=C1C(=O)O 2356335572 APKHNFGELYOESS-ZXZZCXTASA-N 224.256 1.605 0 1 BDAF Nc1cc([C@@H]2C[C@@H]3CC[C@@H]2N3)cnc1Cl 100023156 QUOARABQCFZLNV-NRPADANISA-N 223.707 1.925 0 1 BDAF CCNc1nc2cc(F)ccc2n2cnnc12 26295941 KCIVMWQULBVJRF-UHFFFAOYSA-N 231.234 1.848 0 1 BDAF c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1 96271456 PJXNQWVTONZJKR-UHFFFAOYSA-N 242.286 1.232 0 1 BDAF Cc1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377845202 VZWRVYCZTXQBJM-UHFFFAOYSA-N 235.654 1.692 0 1 BDAF C[C@@]1(O)C(=O)Cc2c([nH]c3ccccc23)[C@@]1(C)O 653856273 QNROCWRARIAVDA-ZIAGYGMSSA-N 245.278 1.252 0 1 BDAF C=Cc1ccoc1C(=O)N1C[C@@H]2CNC[C@H]2C1 169711224 SLBMOQQVDSLRPV-QWRGUYRKSA-N 232.283 1.214 0 1 BDAF BrC1=NO[C@@H]2C[C@H]3CC[C@@H](N3)[C@@H]12 101351474 HPVKYWVVQJQEGX-DBRKOABJSA-N 231.093 1.234 0 1 BDAF CC(C)Oc1cncc([C@@H]2CN3CC[C@@H]2C3)n1 26821084 LIUQBUHYUYSEQF-GHMZBOCLSA-N 233.315 1.683 0 1 BDAF Cc1cc(COc2ccccc2)n(O)c(=O)c1 59217536 CBAIZBBKYBHCLT-UHFFFAOYSA-N 231.251 1.973 0 1 BDAF Nc1nc(Nc2ccccc2)nc2[nH]cnc12 26170064 UZDUTNNGXUWATH-UHFFFAOYSA-N 226.243 1.679 0 1 BDAF CC(C)C[C@@H](N)C(=O)N1CCCC1=C(O)O 69487358 UDUJIVOIWBSQAG-MRVPVSSYSA-N 228.292 1.267 0 1 BDAF endogenous,in-vitro CCC[C@H](O)[C@H]1Oc2ccccc2[C@@H]1O 2356497322 KNPWCQKBHQBQCL-ZMLRMANQSA-N 208.257 1.642 0 1 BDAF CC=CCCC(=O)[C@@H](O)[C@H](O)CCC=CC 2356728324 GGUQIBLJJDDPJR-YPMHNXCESA-N 226.316 1.990 0 1 BDAF CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CO 33839286 MDVYIGJINBYKOM-QNWHQSFQSA-N 230.348 1.817 0 1 BDAF in-man COc1nccc2nc(C3CC4(COC4)C3)[nH]c12 586916053 VCMYVYUHNXOJSE-UHFFFAOYSA-N 245.282 1.861 0 1 BDAF Cc1ccnc2[nH]c(Cc3cccnc3N)nc12 587254245 QCPNHMXRMOFPAB-UHFFFAOYSA-N 239.282 1.834 0 1 BDAF CCC[C@@H](O)[C@@H]1Oc2ccccc2[C@@H]1O 1857599367 KNPWCQKBHQBQCL-USWWRNFRSA-N 208.257 1.642 0 1 BDAF OC[C@@H]1[C@H](/C=C/c2ccoc2)ON2CCC[C@@H]12 5811427 WSCBDIITFNPYBC-KTVCLWMCSA-N 235.283 1.680 0 1 BDAF CN1C(C)(C)c2ccccc2OS1(=O)=O 15936408 XEUGUXKQMPWLOK-UHFFFAOYSA-N 227.285 1.491 0 3 BDAF CCc1cncc([C@@H]2CN3CC[C@H]2C3)n1 13448260 IWRPWPBGAJHHHO-GXSJLCMTSA-N 203.289 1.458 0 1 BDAF CCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CNC 2021360 VOJXYABPWUYFAV-GXTWGEPZSA-N 233.311 1.727 0 1 BDAF O=C(c1cc(F)co1)N1C[C@H]2CNC[C@@H](C2)C1 101570842 OWGROKMAKCBXPP-RKDXNWHRSA-N 238.262 1.100 0 1 BDAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](CCC2)[C@@H]1C(=O)O 26673176 QBJJTDMZVRHAPP-KZVJFYERSA-N 210.229 1.374 0 1 BDAF CCC=CC=C1CO[C@]2(CC[C@@H](CO)O2)[C@H]1O 2356412655 XARYPOJIZIDWQJ-AVGNSLFASA-N 240.299 1.138 0 1 BDAF O[C@@]1(c2ccco2)c2ccccc2C2=NCCN21 27408753 JLKGCKPNKMIGRY-CQSZACIVSA-N 240.262 1.549 0 1 BDAF CC1=N[C@@H](c2cc(=O)oc3ccccc23)NO1 98082425 RVXGNGFSNMTXIK-GFCCVEGCSA-N 230.223 1.745 0 1 BDAF COc1cc(C(=O)[C@@H]2COC(=O)C2)ccc1O 238777363 BAEKTSLMMYCEGZ-QMMMGPOBSA-N 236.223 1.147 0 1 BDAF CCO[C@H]1CC(C2=CCCN(C)C2)=NO1 299857865 DEXXYKGPNYXAQI-LLVKDONJSA-N 210.277 1.387 0 1 BDAF CCOC(=O)c1c(C)nc2n1C=CCC2=O 957999555 QIXDVBDGTKJRTN-UHFFFAOYSA-N 220.228 1.425 0 1 BDAF CC(C)(C)c1ccc2nc([C@@H](N)CO)cnc2c1 1857619359 PVNHLQJQHJTMAA-JTQLQIEISA-N 245.326 1.919 0 1 BDAF CCCOc1ccc([C@H](O)P(=O)(O)O)cc1 13441057 JTECNKCKOOKXDW-SNVBAGLBSA-N 246.199 1.644 0 1 BDAF CCOC(=O)[C@@H](CCCN(CC)CC)N=O 169691941 KPMGPDMKQWSMIB-SNVBAGLBSA-N 230.308 1.807 0 1 BDAF Clc1ccc(OC[C@@H]2N[C@@H]3C=C[C@H]32)cn1 31905711 NQMPWENFPVIKKW-BBBLOLIVSA-N 222.675 1.640 0 1 BDAF CNc1nccc(-c2ccc3c(N)[nH]nc3c2)n1 71330370 DDYPDGLHRVSMBA-UHFFFAOYSA-N 240.270 1.644 0 1 BDAF Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21 95586109 OQRKNKXYAJHBOA-BDAKNGLRSA-N 236.702 1.447 0 1 BDAF CCCN1C[C@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@H]21 253680555 DWPJTKDZJDLEJR-LALPHHSUSA-N 248.370 1.822 0 1 BDAF C[C@H]1CCO[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)C1 586916798 DQDYKJKKJSYIRB-XPUUQOCRSA-N 233.275 1.205 0 1 BDAF Nc1cc(F)c(-c2nc3cccnc3[nH]2)cc1N 587136975 MTEDNPXSJQYPEH-UHFFFAOYSA-N 243.245 1.928 0 1 BDAF CC(=O)Cc1cc(=O)c2c(O)cc(C)cc2o1 14490939 BLKGRMLONREVIT-UHFFFAOYSA-N 232.235 1.939 0 1 BDAF CO[C@H]1C(C(=O)O)=CCc2ccccc21 28459445 ZRVGZBWADKHZJZ-LLVKDONJSA-N 204.225 1.941 0 1 BDAF CC(C)C[C@H](C)[C@@H]1C[C@@H](C(=O)O)C(=O)O1 100774485 FEFSWWMYJINUMK-CIUDSAMLSA-N 214.261 1.685 0 1 BDAF endogenous,in-man O=C(O)Cc1nccn1Cc1ccc(O)cc1 27875362 OARUCUWEOXFZOX-UHFFFAOYSA-N 232.239 1.264 0 1 BDAF Cc1c2c(cc3c1C(=O)COC3)C[C@](C)(CO)C2 2356311228 VUVJDSVSPZWNKZ-HNNXBMFYSA-N 246.306 1.805 0 1 BDAF COc1ccc(SCCNC(C)=O)cc1 58583192 YWCIUAZHSNNFTC-UHFFFAOYSA-N 225.313 1.923 0 1 BDAF O=C1CCCN(c2ccccc2Cl)N1 28765949 USBDJQWXUWOUBR-UHFFFAOYSA-N 210.664 1.971 0 1 BDAF NC1=N[C@@H](CCOc2ccc(F)c(F)c2)CO1 117274858 QFQHRMALOYATMW-ZETCQYMHSA-N 242.225 1.447 0 1 BDAF O=P(O)(O)Cc1ccc(S)cc1 29131942 SPKNHIIOHPFFPP-UHFFFAOYSA-N 204.187 1.653 0 1 BDAF Nc1ccccc1C(=O)N1O[C@@H]2C=C[C@H]1CC2 61943185 GWCFEOYCQHWDLE-VHSXEESVSA-N 230.267 1.743 0 3 BDAF 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Cc1noc([C@@H]2C[C@@H]3CC[C@@H]2N(C)C3)n1 101283606 QKALTKQJJQNQFL-AEJSXWLSSA-N 207.277 1.576 0 1 BDAF O=P(O)(O)CCSc1ccccc1 28387882 YJMQYJYNOADBDV-UHFFFAOYSA-N 218.214 1.956 0 1 BDAF CC1(C)c2ccccc2CCN1CC1=NCCN1 27657293 PRADJNSKODTRLS-UHFFFAOYSA-N 243.354 1.782 0 1 BDAF Cc1sc2c(c1Cl)CN1CC(=O)NC1=N2 27209049 LHKVHKLIPZFXNL-UHFFFAOYSA-N 241.703 1.643 0 1 BDAF C[C@H]1CC(=O)c2oc(=O)c3c(O)cc(O)cc3c21 2356790451 FPCAETIHDLRPEL-YFKPBYRVSA-N 246.218 1.894 0 1 BDAF CC1(C)c2[nH]c3cc(O)ccc3c2C(=O)[C@@H]1O 73196434 YVCJAXRJLMHQET-LBPRGKRZSA-N 231.251 1.708 0 1 BDAF in-vitro COc1ccc([C@@H]2CNC(=O)CS2)cc1 45358271 KTKPTOSTWLGTNI-JTQLQIEISA-N 223.297 1.599 0 1 BDAF in-vivo CCNC(=O)CCc1nc2ccc(OC)cc2[nH]1 587230064 GTGKZVHGVKSISJ-UHFFFAOYSA-N 247.298 1.640 0 1 BDAF CCN1CC[C@@]2(C1)NCCc1c(C)ccnc12 963071368 RFZHGKIMIDQKGZ-AWEZNQCLSA-N 231.343 1.457 0 1 BDAF NS(=O)(=O)c1ccc(-c2ccco2)cc1 196742724 SJZSYZJOGLGVJE-UHFFFAOYSA-N 223.253 1.594 0 1 BDAF biogenic N=C1NC[C@H](Cc2cccc(F)c2)C(=N)N1 13757740 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238.331 1.304 0 1 BDAF CC[C@@H]1C(=O)N(CC)[C@@H]2SC(C)=NN2C1=O 28767365 QARCRJCMGOTSQQ-XCBNKYQSSA-N 241.316 1.067 0 1 BDAF O=C1CC2=CC[C@H]3C[C@]2(O1)[C@@H]1CCCCN31 33830729 WIZZYKKFXRFBKY-GMXVVIOVSA-N 219.284 1.629 0 1 BDAF biogenic,in-vitro CO[C@H](c1ccccc1)[C@@H](O)[C@H]1CC=CC(=O)O1 32296649 OGXADNXQFFRXMG-KWCYVHTRSA-N 248.278 1.607 0 1 BDAF biogenic,in-vitro O=C(CCCc1ccccc1)NC1=CCOC1=O 40917094 PWLBHEHOBMGUAT-UHFFFAOYSA-N 245.278 1.566 0 1 BDAF COc1ccc2c(c1)C(=O)O[C@@H](CCCO)C2 653689422 KQBFXVXDACNCSZ-NSHDSACASA-N 236.267 1.549 0 1 BDAF CO[C@H](C)c1ccc2c(O)nc(O)nc2n1 587555452 NVYWXLUBEWTRFG-RXMQYKEDSA-N 221.216 1.143 0 1 BDAF NCc1[nH]c2cccc(F)c2c1CC(=O)O 587636289 UZBBCFGTKVURJD-UHFFFAOYSA-N 222.219 1.393 0 1 BDAF CC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@@H]12 1857557415 GOWFDSSFDPDJJY-UONOGXRCSA-N 246.310 1.292 0 1 BDAF Cc1csc2n(C)c(=O)c3ccccc3[n+]12 1636468 YNACORSIAONMTC-UHFFFAOYSA-N 231.300 1.647 0 1 BDAF COC(=CC(=O)O)[C@@H]1CO[C@](C)(OC)[C@@H]1C 2356323463 LGJVYTQKCOXZFU-XLDPMVHQSA-N 230.260 1.246 0 1 BDAF COCCCNc1c(-c2ccccc2)c(=O)c1=O 6749149 ACGCFABIKLKIDJ-UHFFFAOYSA-N 245.278 1.398 0 1 BDAF CC(=O)O[C@@H]1CCCC[C@H]1N1CCN(C)CC1 103282181 KPLUVBAAESESHN-CHWSQXEVSA-N 240.347 1.108 0 1 BDAF O=C(O)c1cc(C(=O)O)c2c(O)cccc2n1 26579083 JBSFKOOEJFBLER-UHFFFAOYSA-N 233.179 1.337 0 1 BDAF C=Cc1ccc2n(c1=O)C[C@@H]1CNC[C@@H]2C1 101039377 VHMDFCVLQUZHMQ-ONGXEEELSA-N 216.284 1.198 0 1 BDAF O=C1c2cc3c(cc2O[C@@H]2CCCN12)CCCO3 72170621 GGVMGWWCUXIJKM-CYBMUJFWSA-N 245.278 1.966 0 1 BDAF Cc1nn(-c2ccccc2F)cc1-c1nnn[nH]1 96938406 REKCKNFNVKNRBE-UHFFFAOYSA-N 244.233 1.500 0 1 BDAF CC(C)[C@H](N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587259173 REMONNDMKWJBOK-BYPYZUCNSA-N 240.698 1.026 0 1 BDAF CC(C)[C@H](N)c1ccc2c(O)nc(O)nc2n1 587554671 MSNLSTYDIQSPTR-QMMMGPOBSA-N 234.259 1.092 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2c(F)cnc(Cl)c2[nH]1 587247379 ZYCCKWXNVBJMDN-NJGYIYPDSA-N 240.669 1.955 0 1 BDAF CCOC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440857 IGNDUPHZWJOLQT-CMPLNLGQSA-N 248.278 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O=C1NC[C@H](O)C[C@@H]1Cc1c[nH]c2ccccc12 2356718211 NUXHSAAEUDFPJT-GXSJLCMTSA-N 244.294 1.207 0 1 BDAF Cn1cnnc1[C@H]1CCCCN1CC1CC1 72187772 PLQZIDRQGFXSGX-LLVKDONJSA-N 220.320 1.752 0 1 BDAF C[C@@H](CN)Nc1cccc2cc(C(=N)N)sc12 1911576002 ZAZAVGHCOORPKF-ZETCQYMHSA-N 248.355 1.944 0 1 BDAF O=C1NC(=O)/C(=C/c2ccc3nccn3c2)S1 73196411 DFTCAYSTZWPWLU-YVMONPNESA-N 245.263 1.658 0 1 BDAF C=C(NC(=O)c1cc(C)cc(C)c1)C(=O)OC 45187787 QJGUJKPZVFAMTL-UHFFFAOYSA-N 233.267 1.720 0 1 BDAF CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1 45339153 JBANMOPKOHITOL-ZIDLFYJRSA-N 232.172 1.693 0 1 BDAF CCc1nc(N)c2nn(-c3ccccc3)cc2n1 299825431 COXPMWASVSNHJG-UHFFFAOYSA-N 239.282 1.960 0 1 BDAF O=P(O)(O)Cc1cc(O)nc2ccccc12 621485759 KAIABXRDJQYKQE-UHFFFAOYSA-N 239.167 1.618 0 1 BDAF CN(C)c1ccccc1C[S@@](=O)c1ncc[nH]1 13746050 HZEGMPTXFDTWCC-KRWDZBQOSA-N 249.339 1.784 0 1 BDAF O=C1C=C[C@@H](O)[C@@H](C=Cc2ccccc2)O1 2356337262 WTKDFCHQROYLGC-VXGBXAGGSA-N 216.236 1.542 0 1 BDAF CC1=NN=C/C1=C1/N=CN(c2cc(C)on2)N1 104017538 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234.299 1.750 0 1 BDAF CCOC(=O)[C@H]1SC[C@H](CN(C)C)CS1 299847933 ZZDFVVPZJQNSQY-CZMCAQCFSA-N 249.401 1.533 0 1 BDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](F)CCC3 587370192 VKPUTLFKALEPSE-ZETCQYMHSA-N 235.218 1.783 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cc(F)cnc2[nH]1 586888572 KWQFAXMRCZXXRK-LLVKDONJSA-N 223.251 1.961 0 1 BDAF OCc1cccc(-c2nc3cnnc(O)c3[nH]2)c1 586895125 PYJGIVUKTJTCEB-UHFFFAOYSA-N 242.238 1.218 0 1 BDAF CC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@@H]12 1857557413 GOWFDSSFDPDJJY-KBPBESRZSA-N 246.310 1.292 0 1 BDAF CN1CCc2cccc3c2C1=CC(=O)C3=O 13554990 QVSMOCQAFVKYIB-UHFFFAOYSA-N 213.236 1.281 0 1 BDAF CN1CCC[C@H]1[C@H]1COc2cccnc2O1 1772653912 ILBLIPKOMANMPA-GXSJLCMTSA-N 220.272 1.316 0 1 BDAF CCc1nc2c(C)nn(C)c2c2nc(C)cn12 5115204 GWSPWPBQMVSEET-UHFFFAOYSA-N 229.287 1.795 0 1 BDAF C[C@H](O)CCCCCC[C@@H](O)/C=C/C(=O)O 13485508 NNXXCBGYPOEXLL-CJUJNCCTSA-N 230.304 1.710 0 1 BDAF Cc1cc2c(cc1C)N(C)C[C@@H](C1=NCCN1)O2 13518841 JSZHYRZFCNMKHX-ZDUSSCGKSA-N 245.326 1.502 0 1 BDAF CCOc1cncc([C@@H]2CN3CC[C@H]2C3)n1 13448271 ZGJVZHCYEFIWJD-VHSXEESVSA-N 219.288 1.294 0 1 BDAF CCc1c(C)n(C(=O)N2CCCCC2)oc1=O 26845647 UJALDCDBHVFYDG-UHFFFAOYSA-N 238.287 1.766 0 1 BDAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@@H](C)N1 28867445 XOPVRJBKVCGQDU-GMSGAONNSA-N 245.282 1.311 0 1 BDAF COc1cc(=O)oc(CC[C@H](C)O)c1C 61944964 LWTUBVDEUHBLOH-ZETCQYMHSA-N 212.245 1.270 0 3 BDAF COC(=O)C(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C 2356517774 UIWNHGWOYRFCSF-SFYZADRCSA-N 212.245 1.463 0 1 BDAF Cc1ccc2c(c1)n1ncc(Cl)c1n[n+]2[O-] 28649483 HAQKDTSRYFEZHG-UHFFFAOYSA-N 234.646 1.478 0 1 BDAF COc1c(C)c(C=C[C@@H](C)CO)oc(=O)c1C 2356714567 BSQAJJDSLCONLB-MRVPVSSYSA-N 238.283 1.907 0 1 BDAF O=C1O[C@@H]2C[C@H](O[C@@H](c3ccccc3)C2)[C@@H]1O 2356772603 CZNUNTJCOFEAPI-USZNOCQGSA-N 234.251 1.193 0 1 BDAF CCCCC=CN(O)N[C@@H](C)[C@@H](C)O 2356848942 PJZRWQULZVFETC-VHSXEESVSA-N 202.298 1.655 0 1 BDAF C[C@]12CC[C@@H](N)[C@](CO)(Cc3ccc(O)cc31)C2 34507723 TYULFMDMDFGHME-RBSFLKMASA-N 247.338 1.696 0 1 BDAF N=C(NCC1CCC(CN)CC1)NCC1CC1 40957537 NUYSCITUXZHJPT-UHFFFAOYSA-N 238.379 1.275 0 1 BDAF Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1 95921057 ABLXOGHWKHJQAM-UHFFFAOYSA-N 231.251 1.690 0 1 BDAF in-vitro CN(C)CCCNc1nc2cccc(N)c2o1 299839754 TVSLJMLNPKMUOX-UHFFFAOYSA-N 234.303 1.774 0 1 BDAF CC[C@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1 587561581 RSXNWELXWWLCAP-SSDOTTSWSA-N 247.254 1.519 0 1 BDAF COCc1cc(OC)cc([C@@H](N)N=O)c1 957756807 QWQRCJZVJDSLDV-JTQLQIEISA-N 210.233 1.565 0 1 BDAF O=C1C=CCCN1C(=O)/C=C/c1ccccc1O 1857651996 XPEMUBOONBKQDA-CMDGGOBGSA-N 243.262 1.721 0 1 BDAF C[C@@H](Cn1c(=O)oc2ccccc21)N(C)C 1652415 OIULJRMKDMLGCS-VIFPVBQESA-N 220.272 1.545 0 1 BDAF CCCCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 2086103 KHDUOMPZLGJNQN-VLEAKVRGSA-N 237.299 1.426 0 1 BDAF CC(=O)[C@H]1CCC(=O)N1C(=O)Cc1ccccc1 2356344169 ASNIYCYEXPHRFD-GFCCVEGCSA-N 245.278 1.336 0 1 BDAF C(CC[C@@H]1COCCO1)C[C@@H]1COCCO1 28714540 AQYRQSGKYUJULX-VXGBXAGGSA-N 230.304 1.378 0 1 BDAF Cc1ccn2c(COCCO)cnc2c1 29568917 WHXAEQRBEDEZRC-UHFFFAOYSA-N 206.245 1.152 0 1 BDAF COC(=O)C=C[C@H](O)CCCCCC[C@@H](C)O 2356857059 SGEZQWKVVXLPTP-VXGBXAGGSA-N 244.331 1.798 0 1 BDAF CCCC[C@@H](O)/C=C\[C@H](O)C/C=C\C(=O)O 39120223 SRRJJGCCMGAZQX-DQCYCDIZSA-N 228.288 1.486 0 1 BDAF CN1CCN(C2=C[S@@](=O)c3ccccc32)CC1 253678784 QCTUMUYQNMXGIN-QGZVFWFLSA-N 248.351 1.354 0 1 BDAF CC(C)[C@@](C)(O)c1nc2cncnc2[nH]1 586893049 YYPLNXVTLJYNLL-SNVBAGLBSA-N 206.249 1.216 0 1 BDAF O=[S@](Cc1nc2cnncc2[nH]1)CC1CC1 586957866 ACYDUNKRTUYGHQ-INIZCTEOSA-N 236.300 1.012 0 1 BDAF C[C@H](N=O)c1ccc2c(O)nc(O)nc2n1 587370491 XKODHLVFYGCPJW-BYPYZUCNSA-N 220.188 1.263 0 1 BDAF CC[C@@H]1OCCC[C@@H]1c1nc2c(O)ncnc2[nH]1 586911169 KQTMXUZRQFSZOL-YUMQZZPRSA-N 248.286 1.731 0 1 BDAF CN(C)C(=O)/C=C/CCCCCS(C)(=O)=O 1857548351 JVWOQMXOHGHTKS-VQHVLOKHSA-N 247.360 1.236 0 1 BDAF Oc1ccc(Cn2cncn2)c2cccnc12 1857594680 MDKCZRHHDKLGFU-UHFFFAOYSA-N 226.239 1.580 0 1 BDAF Nc1cc(-c2ccnc(NC3CC3)n2)cnc1O 1857648460 YOYGZAIBXYDVJX-UHFFFAOYSA-N 243.270 1.401 0 1 BDAF O=C1CCC(=O)N1C[C@@H]1C[C@H]2CC[C@@H]1C2 13597372 ZLGRONYEMIIBEG-AEJSXWLSSA-N 207.273 1.572 0 1 BDAF CN(C)[C@@H]1CO[C@H]2Cc3ccccc3[C@@H]1O2 1639346 JKIGOMMUIKXZSM-UPJWGTAASA-N 219.284 1.587 0 1 BDAF c1cnc(N2CCCC3(CCNCC3)C2)nc1 3955775 KYLZAOANKNRGIM-UHFFFAOYSA-N 232.331 1.447 0 1 BDAF O=C(NN1CC=CCC1)c1ccc(F)cc1 27844943 VBASHOMSLGHOPY-UHFFFAOYSA-N 220.247 1.732 0 1 BDAF O[C@@H]1C2=C(NCCC2)[C@H]2C[C@H]1[C@H]1CCCCN1C2 2356549806 GCPHYHITYRZJLY-MUYACECFSA-N 248.370 1.489 0 1 BDAF O=C1NC(=O)[C@@H](c2ccccc2)N2CCCC[C@@H]12 73200533 GSZSRUFRSTWDBA-NWDGAFQWSA-N 244.294 1.239 0 1 BDAF CSc1nc2nonc2nc1SC 82053417 SCDPWUXIKRJPAS-UHFFFAOYSA-N 214.275 1.457 0 1 BDAF C[C@H]1CC[C@]2(CC[C@H](CC(=O)O)O2)O1 85759629 YUELKZVDTJHLRO-XKSSXDPKSA-N 200.234 1.535 0 1 BDAF CSc1ccc(F)cc1NCC1=NCCN1 13473766 BCCMUPQZPVRDCD-UHFFFAOYSA-N 239.319 1.961 0 1 BDAF COC(=O)C1=C(C)O[PH](O)(OC)C=C1 169723068 IJNPAPAIOLQWLA-UHFFFAOYSA-N 220.161 1.111 0 1 BDAF C[C@@H]1[C@H](O)CC(O)=C2C(=O)O[C@H](C)C[C@@H]21 157902183 GEGLAKDBJQTGDZ-ULAWRXDQSA-N 212.245 1.151 0 1 BDAF O=C1CC2=CC[C@H]3C[C@@]2(O1)[C@H]1CCCCN31 2356350177 WIZZYKKFXRFBKY-LOWVWBTDSA-N 219.284 1.629 0 1 BDAF CCOC(=O)/C=C/c1cc(O)cc(C(N)=O)c1 29414084 KTCQHEXVJHIZLJ-ONEGZZNKSA-N 235.239 1.067 0 1 BDAF NC1=Nc2[nH]cnc2[C@H](OCc2cccs2)N1 27617004 PWGUAQZKTKBEPM-VIFPVBQESA-N 249.299 1.236 0 1 BDAF CC(C)C[C@H](C)[C@H]1C[C@@H](C(=O)O)C(=O)O1 100774490 FEFSWWMYJINUMK-XHNCKOQMSA-N 214.261 1.685 0 1 BDAF endogenous,in-man CC[C@H]1C(=O)N2C=CS[C@@H]2N(CC)C1=O 28769669 YYGAISHTRHVWSY-GMSGAONNSA-N 226.301 1.205 0 1 BDAF c1ccc(CN2C[C@@H]2Cn2cncn2)cc1 66074059 HOOBTYYUKGEGNT-KEKZHRQWSA-N 214.272 1.163 0 1 BDAF Cc1ncc(Cn2ccnc2C)c(CO)c1O 28376013 KJAGCXIZLRWRPD-UHFFFAOYSA-N 233.271 1.141 0 1 BDAF NC(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 69488673 ZUPRCKHOGAGSFT-UHFFFAOYSA-N 247.254 1.664 0 1 BDAF endogenous,in-vitro CN(C)[C@H](c1ccccc1)C1COCOC1 39215589 DHVAYSFWBWAGOF-CYBMUJFWSA-N 221.300 1.910 0 1 BDAF CN(C)C[C@@H](CO)C(=O)c1ccc(Cl)cc1 40874928 COCXUWOMPQYADZ-JTQLQIEISA-N 241.718 1.693 0 1 BDAF CNc1nc(N)c(C)c(C(=O)c2ccccc2)n1 40429514 VEDWGESCFJKRDZ-UHFFFAOYSA-N 242.282 1.640 0 1 BDAF N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 147014078 RNPUKENZDKGSGM-SFYZADRCSA-N 242.286 1.200 0 1 BDAF COc1c(C)c(O)cc2c1[C@H](O)CC2=O 95589003 ZRVBCQIYHYRHIB-SECBINFHSA-N 208.213 1.329 0 1 BDAF C[C@@H]1N[C@@H]2[C@H](N[C@@H]3CC[C@@H](F)C[C@@H]23)S1 605746528 BYDCDNFLOBOWJU-MMDZMLKVSA-N 216.325 1.474 0 1 BDAF CC1(C)CCc2cc3c(O)nc(O)nc3nc21 587561481 IMXCUVNTWQAWAP-UHFFFAOYSA-N 231.255 1.660 0 1 BDAF NCc1cccc(-c2nc3c(N)ccnc3[nH]2)c1 587246115 CWPBCWDGNNRPEA-UHFFFAOYSA-N 239.282 1.666 0 1 BDAF Oc1nc(O)c2cc(CC(F)(F)F)cnc2n1 587369046 RZUCRBWNHIDVRE-UHFFFAOYSA-N 245.160 1.541 0 1 BDAF c1ccc(Cc2cc3c(nn2)CCNCC3)cc1 1857559779 BOXZVOHYJCFWPI-UHFFFAOYSA-N 239.322 1.756 0 1 BDAF CC(=O)Nc1ccc2[nH]c(=N)ncc2c1 1857607413 JZQUKQSQTKFZBT-UHFFFAOYSA-N 202.217 1.001 0 1 BDAF CC(C)[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1 5963284 GYSYFNJXIQHFGL-LLVKDONJSA-N 231.299 1.457 0 1 BDAF CCCC=CC=C[C@@H]1CC[C@H](O)[C@H](O)[C@@H]1CO 2356349161 UOYPTGKFAQWZSS-YIYPIFLZSA-N 240.343 1.639 0 1 BDAF CCCCCCn1cc(C2=NCCO2)nn1 28969282 KHRGNMHSFZBLQX-UHFFFAOYSA-N 222.292 1.635 0 1 BDAF CC(C)Cc1ccc([C@@](C)(O)[C@@H](C)O)oc1=O 2356520539 PUHCIPQAMDGUGT-RNCFNFMXSA-N 240.299 1.427 0 1 BDAF COC=C(C(=O)O)c1ccc2c(c1)OCO2 2356600411 KWAMHBNRIUSCDP-UHFFFAOYSA-N 222.196 1.487 0 1 BDAF c1ccc2c(c1)C[C@H]1Sc3nncn3N=C21 72114646 KUWMPWIMCWPDDX-SECBINFHSA-N 228.280 1.561 0 1 BDAF O=C1c2ccc(Cl)cc2OC[C@H]1n1cncn1 40556787 IFIRXSROKXWCAF-SECBINFHSA-N 249.657 1.748 0 1 BDAF CSc1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587196948 DFCWLWDLCILWPV-UHFFFAOYSA-N 249.339 1.916 0 1 BDAF CC[C@H](C)c1nc2c(O)nc(S)nc2[nH]1 587957024 YDMPUMYCQNFINJ-BYPYZUCNSA-N 224.289 1.861 0 1 BDAF Cc1nccc2[nH]c(CC3OCCO3)nc12 586908848 SRZOUNSSSYNYIY-UHFFFAOYSA-N 219.244 1.182 0 1 BDAF Cc1cc(C)c2c(c1)-c1c(nc(N)[nH]c1=O)CC2 13832454 NFQSGQYZCZHRHW-UHFFFAOYSA-N 241.294 1.735 0 1 BDAF CC(=O)c1ccc([C@@H]2C=C[C@H](O)[C@H](CO)O2)cc1 7992126 YRMQRRYBWAXLED-IHRRRGAJSA-N 248.278 1.239 0 1 BDAF CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1cccnc1)C2 100075370 NHFDVEVAKLYKKT-CLLJXQQHSA-N 246.310 1.864 0 1 BDAF O=C(O)c1c(F)c(F)c2c(O)n[nH]c2c1F 102827069 PUOLNPGFFZVJOI-UHFFFAOYSA-N 232.117 1.384 0 1 BDAF Nc1ccn(-c2cccc3ccccc23)c(=O)n1 38276698 IKTSSZVAZIQFEY-UHFFFAOYSA-N 237.262 1.968 0 1 BDAF COc1nccnc1[C@H]1CN2CCC1CC2 13743095 OEYQDJCWRCJOFY-JTQLQIEISA-N 219.288 1.294 0 1 BDAF C[C@]12CC[C@H](N)[C@@](CO)(Cc3ccc(O)cc31)C2 169364088 TYULFMDMDFGHME-ZNMIVQPWSA-N 247.338 1.696 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@@H](CO)C[C@H](O)CC1(C)C 2356395774 WEVMBOVJPQRPQV-WHOHXGKFSA-N 228.332 1.329 0 1 BDAF O=C(/C=C1\CCc2ccc(F)cc21)NCCO 3823430 BHQSDMALXPYAIV-JXMROGBWSA-N 235.258 1.264 0 1 BDAF C[S@](=O)c1ncc2c(n1)-c1ccccc1OC2 6040713 UCTDJMKVUHBPJP-QGZVFWFLSA-N 246.291 1.773 0 1 BDAF c1cncc(N2C[C@@H]3CNC[C@H](C3)C2)c1 101571006 QGPJNUIJAGMDMT-QWRGUYRKSA-N 203.289 1.127 0 1 BDAF CC(=O)OCC1CCN(CC[18F])CC1 102090709 HRXXYXBJNNXYSG-KXMUYVCJSA-N 202.260 1.231 0 1 BDAF Clc1ccc2c(c1)C[C@@H](C1=NCCN1)O2 27651670 ZCJVMSXAYMTGLX-JTQLQIEISA-N 222.675 1.645 0 1 BDAF C[C@@H]1CC[C@H]([C@]2(C)CCC(=O)O2)C[C@H]1O 2356482489 OIJGATFXKKQLQB-KLBPJQLPSA-N 212.289 1.879 0 1 BDAF CCNc1n[n+](=O)c2cc3c(cc2n1O)CCC3 95571840 HZRUNVLEENXHQP-UHFFFAOYSA-N 247.278 1.109 0 1 BDAF COC(=O)c1ccnc2[nH]c([C@H](N)C3CC3)nc12 587255292 CDAUGQBHVYVPGC-MRVPVSSYSA-N 246.270 1.154 0 1 BDAF C[C@H](F)[C@H](N)c1nc2cc(F)cnc2[nH]1 587126263 WBJUEHCPERQTFE-FFWSUHOLSA-N 212.203 1.455 0 1 BDAF C[C@H](F)[C@@H](N)c1nc2cc(N)c(N)cc2[nH]1 587122339 DHASENRAXKDRTG-AJAUBTJJSA-N 223.255 1.085 0 1 BDAF COc1cc2c3c(c1)O[C@](C)(C(=O)O)[C@@H](C2)C3=O 587447286 PHKISFHYVQUQMC-SDBXPKJASA-N 248.234 1.286 0 1 BDAF Cc1ccnc2c1CCN[C@H]2c1c[nH]nc1C 963070881 HHEORKRMGAKAPF-ZDUSSCGKSA-N 228.299 1.657 0 1 BDAF COC(=O)C=C1[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 1857586889 YXWQILFVBAISMA-DJMODRDESA-N 222.284 1.513 0 1 BDAF Cn1cc(O)c(=O)cc1/C=C/c1ccccc1O 1857628524 CQJKPZSEADODTK-VOTSOKGWSA-N 243.262 1.967 0 1 BDAF CCSc1n/c(=C\c2ccco2)c2nncn12 5847699 LVCDRAQQNKUJGR-TWGQIWQCSA-N 246.295 1.377 0 1 BDAF Clc1ccc([C@H]2CN3CCC2CC3)nn1 13448316 GFOLELVXJCDLFN-VIFPVBQESA-N 223.707 1.939 0 1 BDAF COc1cc([C@H](OC)[C@H](C)O)cc(OC)c1O 14638085 VVEVGZSNVASIHR-JVXZTZIISA-N 242.271 1.478 0 1 BDAF CC(C)OC(=O)[C@H](O)[C@@H](N)CC1CCCCC1 5977113 GSYSEQUYQXPNHH-NWDGAFQWSA-N 243.347 1.597 0 1 BDAF in-vivo COC(=O)/C=C1\Nc2ccc(C)cc2OC1=O 101370552 JBPDUKBODBPEBG-TWGQIWQCSA-N 233.223 1.383 0 1 BDAF CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 25854 WKMLUGOFDWMYKZ-YUMQZZPRSA-N 224.695 1.023 0 1 BDAF c1cncc(-c2nccc(-n3ccnc3)n2)c1 4239459 PEXBPLITWLOELY-UHFFFAOYSA-N 223.239 1.724 0 1 BDAF C[C@H](N)C12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2 101926372 SSLCIOOOMHRNSM-QGIMUDHVSA-N 247.346 1.316 0 1 BDAF CCC[C@H](C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] 103065406 HRHQWNFIERZRJS-VIFPVBQESA-N 248.286 1.102 0 1 BDAF CCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26027000 FXENFQRQJUHCSD-HWPCKVLBSA-N 225.288 1.917 0 1 BDAF C[C@H]1C[C@@H](C)[C@]2(COC(=O)O2)O[C@@H]1C 27650180 JCNDEFXBVLETSX-OKJYPTKPSA-N 200.234 1.931 0 1 BDAF C[C@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1 2356463883 QBZZGMOAQWNCHR-GFCCVEGCSA-N 236.223 1.643 0 1 BDAF CC[C@H](C)C(NC(=O)[C@H]1CCCN1)=C(O)O 69487786 XJVYBNKSRIDTDB-JGVFFNPUSA-N 228.292 1.186 0 1 BDAF endogenous,in-vitro C[C@@H]1C(=O)CC[C@](C)(O)[C@H]1CC[C@@H](C)C(=O)O 36373780 ZZOVPGILFRXRGC-QYTUQVAYSA-N 242.315 1.854 0 1 BDAF COc1cc2[nH]c(-c3ncc(N)cn3)nc2cn1 587252402 DHNAXKLYQCNVRQ-UHFFFAOYSA-N 242.242 1.006 0 1 BDAF C[C@@H]1CC(=O)Cc2nc3nc(O)nc(O)c3cc21 587561812 MECBQTLALQRGDD-RXMQYKEDSA-N 245.238 1.055 0 1 BDAF COc1c(O)cc2c(c1OC)CN(C)CC2 14724830 IPYGKVNRDYGKKQ-UHFFFAOYSA-N 223.272 1.397 0 1 BDAF O=C(O)Cc1cc2c(c(C(=O)O)c1)NCCC2 4789 LFKCPBBIYSYKLW-UHFFFAOYSA-N 235.239 1.370 0 1 BDAF C[N+]1=c2c3cccc4cccc(c(=O)n2CC1)c43 1620478 KYCVJGWIQDFXMF-UHFFFAOYSA-N 237.282 1.008 0 1 BDAF Cn1cc2c(c1)-c1oc(=O)c(C(=O)O)cc1CC2 101669185 HREMEABVBHXTQV-UHFFFAOYSA-N 245.234 1.442 0 1 BDAF CCOC(=O)c1cc[n+](C)c(Br)c1 29405838 CPHVATQLGNGKJV-UHFFFAOYSA-N 245.096 1.450 0 1 BDAF CC=C[C@@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@H]2C=CC 2356654334 QXZDESIVIREXNJ-NOOOWODRSA-N 236.267 1.119 0 1 BDAF O=C(c1nc2ccccc2c(=O)o1)[C@@H]1CCCN1 27552660 RGKAUVOPKOKRNE-JTQLQIEISA-N 244.250 1.123 0 1 BDAF C[C@H](Oc1ccccc1OC1CC1)C1=NCCN1 73312420 OHLOMHGVALXPJP-JTQLQIEISA-N 246.310 1.997 0 1 BDAF N[C@]1(c2ccccc2Cl)CCCNC1=O 71316364 YPJCXICTXBTTEW-NSHDSACASA-N 224.691 1.404 0 1 BDAF Nc1cnc(-c2nc3nc(Cl)ccc3[nH]2)nc1 587253027 YENKVMROKZUWGU-UHFFFAOYSA-N 246.661 1.651 0 1 BDAF N=C(O)n1ncc2ccc(Cl)cc2c1=O 587653113 QCUKTAGIIQDFQK-UHFFFAOYSA-N 223.619 1.391 0 1 BDAF Clc1ncc2nc([C@H]3CCOC3)nc-2[nH]1 586911232 FWBIVYPYDRBQHG-YFKPBYRVSA-N 224.651 1.462 0 1 BDAF O=C(O)Cn1cc2c(n1)-c1cc(F)ccc1OC2 101005230 OSCUBCVLIMOCOS-UHFFFAOYSA-N 248.213 1.666 0 1 BDAF C[C@@H]1NC(=O)Nc2nc3ccccn3c2C1=O 103245051 ASRLLIDIIJVGDY-LURJTMIESA-N 230.227 1.041 0 1 BDAF CC12CC34CN(C(=N)N)CC3(C1)CC2(C)C4 103281768 CETKYEVOIWYMRM-UHFFFAOYSA-N 219.332 1.782 0 1 BDAF Cc1nnc2oc(O)c(CCO)c(C)c1-2 101935725 BJVRIAQBKJEVOG-UHFFFAOYSA-N 208.217 1.032 0 1 BDAF CC(C)CN1C2=N[C@@H](C)CN2C(=O)c2[nH]cnc21 28222040 XVJDRJRQDPUVFW-QMMMGPOBSA-N 247.302 1.086 0 1 BDAF c1ncc(C[C@@H]2CC3CCN2CC3)cn1 71296012 UPYOGPXBFMUAMJ-LBPRGKRZSA-N 203.289 1.503 0 1 BDAF C[C@H](CCOc1nccs1)N(C)C 95595269 YQLLVKHAIUKIIW-MRVPVSSYSA-N 200.307 1.862 0 1 BDAF COC(=O)C1=C(C)NC(=O)N[C@H]1CC(C)C 653887813 LKCNDVHJMSTRCO-QMMMGPOBSA-N 226.276 1.161 0 1 BDAF OCc1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586915011 FJNQVQIRSJUPIS-UHFFFAOYSA-N 244.294 1.949 0 1 BDAF Oc1nc(O)c2ccc([C@@H]3CCCO3)nc2n1 587562729 JOUAXUPJQODCEH-QMMMGPOBSA-N 233.227 1.288 0 1 BDAF Cc1occ(O)c(=O)c1C(=O)Nc1ccccc1 1857598771 GKMJPZFBSIGJHE-UHFFFAOYSA-N 245.234 1.906 0 1 BDAF O=C(CC1CCCC1)N1C[C@@H]2C[C@@H]1CN2 1857620757 ZQXHJFCTXJBWDR-WDEREUQCSA-N 208.305 1.139 0 1 BDAF OC[C@H]1[C@@H]2CCCN2O[C@@H]1/C=C/c1ccoc1 5811426 WSCBDIITFNPYBC-DPBVVWTHSA-N 235.283 1.680 0 1 BDAF CC[C@@H](C)c1c(O)n2c(nc1=O)SCCC2 104095689 WYRMSNHKGRQKRB-SSDOTTSWSA-N 240.328 1.958 0 1 BDAF BrC1=NO[C@@H]2C[C@@H]3CNC[C@@H](C3)[C@@H]12 58482273 NPBPYBADQAKDGE-WCTZXXKLSA-N 245.120 1.339 0 1 BDAF Cc1c(O)ccc2c(O)c3nnnc-3oc12 100836521 AMIFLKNQEQRVKZ-UHFFFAOYSA-N 217.184 1.442 0 1 BDAF CC(=O)O[C@H]1[C@H](O)[C@@H]2CC[C@]1(C)C2(C)C 104366165 QRRSWTCVSAQEPQ-WYFGTUCQSA-N 212.289 1.735 0 1 BDAF in-man COc1cccc(O[C@H](C)C2=NCCN2)c1C 27710196 FUXVROBXJAUSTA-SNVBAGLBSA-N 234.299 1.773 0 1 BDAF COC(=O)c1c(C)nc2c(c(C)c(C)n2C)c1N 26577509 JJCZUPONNHCCAH-UHFFFAOYSA-N 247.298 1.867 0 1 BDAF Oc1ccc2c(c1)CCC[C@@]21CCNC1 27722583 XEPRDKLAPMLZPJ-ZDUSSCGKSA-N 203.285 1.960 0 1 BDAF C[S@@](=O)c1cccc2ccc(=O)oc12 66251553 QCJKGBMZDGWKPO-AWEZNQCLSA-N 208.238 1.530 0 1 BDAF CCC[C@@H]1C[C@@H](O)[C@@H](O)C=CCCC(=O)O1 2356720937 OGGQXAHFTKUSHF-OUAUKWLOSA-N 228.288 1.160 0 1 BDAF CC[C@@H](CC(C)=O)N1CNc2ncnc(O)c21 2356791289 GNUGOANZFCPPSY-QMMMGPOBSA-N 236.275 1.129 0 1 BDAF C[C@@H]1[C@H](O)[C@@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O 39019802 PWZNHPDBFAQVDX-LFAUMNGYSA-N 228.332 1.327 0 1 BDAF OCc1ccc(-c2ccc(C3=NCCN3)o2)cc1 35033790 VXERYFCXABLZKJ-UHFFFAOYSA-N 242.278 1.789 0 1 BDAF O=C1NCC[C@]1(c1ccccc1)N1CCCCC1 71317403 AEYNYSGQGPCHKG-OAHLLOKOSA-N 244.338 1.888 0 1 BDAF C[C@]1([C@@H]2CC=C(C(=O)O)CC2)CCC(=O)O1 238775151 GCRYIBHWJUPUMP-BXKDBHETSA-N 224.256 1.893 0 1 BDAF O=S(=O)(O)c1ccc(-c2ccno2)s1 98208527 YJKUMLQWMFTFKD-UHFFFAOYSA-N 231.254 1.650 0 1 BDAF in-vitro C1CC(N2C[C@@H]3[C@H]4CC[C@@H]([C@@H]5C[C@H]45)[C@H]3C2)CCN1 299848824 MDQXDFFCCMQKGF-YZXKGSGOSA-N 246.398 1.962 0 1 BDAF O=C1C[C@H](Sc2ccc(F)c(F)c2)N1 299872105 ZZEHVEGKUUFAAQ-VIFPVBQESA-N 215.224 1.903 0 1 BDAF CN(C)C(=O)N[C@@H]1CCc2cc(O)ccc2C1 653747451 XNDCARDVIREOCF-LLVKDONJSA-N 234.299 1.521 0 1 BDAF CC(=O)c1ccc2nc(CCO)[nH]c2c1 586894443 FUSSJUYYDFUGHL-UHFFFAOYSA-N 204.229 1.300 0 1 BDAF C[C@@]12CCc3cc4c(O)nc(O)nc4nc3[C@H]1O2 587562483 BRCRLHZXFDMMDR-PRHODGIISA-N 245.238 1.212 0 1 BDAF COC(=O)c1cc2nc([C@@H]3CCOC3)[nH]c2cn1 586911991 NNMBOGVILUYFIX-SSDOTTSWSA-N 247.254 1.248 0 1 BDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccccc2[nH]1 587236477 WPLVQEQQJNHKOX-SFYZADRCSA-N 215.256 1.412 0 1 BDAF N[C@H](CC(=O)Nc1ccccc1Cl)N=O 957591870 FPMGAMJBBFFUAX-QMMMGPOBSA-N 227.651 1.720 0 1 BDAF N=C1NCCN1CCc1cccc(F)c1 1772581284 WXFWALGVBHTMAD-UHFFFAOYSA-N 207.252 1.208 0 1 BDAF COc1ccc2c(c1)N1CCCNC[C@H]1CC2 1772628669 GSFPECCXFKYBSZ-GFCCVEGCSA-N 232.327 1.810 0 1 BDAF CCOC(=O)Oc1cc(=O)oc2cnccc12 5844360 UWCQQDRAXNEOHP-UHFFFAOYSA-N 235.195 1.723 0 1 BDAF c1cc2c3c(c1)c1c(n3CCO2)CCNCC1 13535358 KMVAXNRPZRSLSY-UHFFFAOYSA-N 228.295 1.722 0 1 BDAF CC(C)(C)NC[C@H](O)COC(=O)C1CCCC1 25969592 RRXHKQAXHKVXSZ-NSHDSACASA-N 243.347 1.469 0 1 BDAF CCCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2C 26569496 CXQQPNRSVKJZRF-VWYCJHECSA-N 211.305 1.955 0 1 BDAF CN1CCCN(c2cccccc2=O)CC1 27994684 PAAYICWGOVKIDY-UHFFFAOYSA-N 218.300 1.189 0 1 BDAF CN(C)C(=O)OCC[C@@H](C1CC1)N(C)C 40935154 FFODSKAPRYZFQX-JTQLQIEISA-N 214.309 1.415 0 1 BDAF NC(=O)c1cccc2[nH]c([C@H]3CCCN3)nc12 40422801 HTZYXVMVVCKCTD-SECBINFHSA-N 230.271 1.086 0 1 BDAF Fc1ccc2nc(CC3OCCO3)[nH]c2c1 586907855 KDSKWFPMJBTXCR-UHFFFAOYSA-N 222.219 1.617 0 1 BDAF COCC(=O)Cc1nc2cc(C)c(C)cc2[nH]1 587563159 NKPAQDHKMDDPDO-UHFFFAOYSA-N 232.283 1.938 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccc(CO)cc2[nH]1 587247283 YBKRPVRFTILUQF-IUCAKERBSA-N 217.272 1.260 0 1 BDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ncc[nH]c-2n1 587962364 IDZGULUDCZRGLG-HTQZYQBOSA-N 230.271 1.462 0 1 BDAF O=C1CCC[C@H](c2nc3cnncc3[nH]2)CC1 586887075 SOCGLMXBHYEMKB-QMMMGPOBSA-N 230.271 1.970 0 1 BDAF CC(C)CCCCC(=O)[C@H]1C(=O)OC[C@@H]1CO 13461891 REAWNMHCBIUKLZ-JQWIXIFHSA-N 242.315 1.553 0 1 BDAF CC(=O)O[C@@H]1C[C@@H]2O[C@@H](Cc3ccccc32)O1 1634547 AOBXPDROZXHCLF-XQQFMLRXSA-N 234.251 1.936 0 1 BDAF NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101112260 GRVJVJVPCYMSQQ-XPUUQOCRSA-N 230.189 1.002 0 1 BDAF CN(N)C[C@@H](O)c1ccc2ccccc2c1 64499016 DQLYUTDYPXOKAH-CYBMUJFWSA-N 216.284 1.679 0 1 BDAF CC1=N[C@@]2(C[C@@H]2c2ccccc2)C(=O)O1 26502212 ZIURZJWQKNUVHY-ZYHUDNBSSA-N 201.225 1.888 0 1 BDAF Nc1noc(N)c1Cc1ccc2c(c1)OCO2 29311557 RMYXWLNWPRXNHT-UHFFFAOYSA-N 233.227 1.159 0 1 BDAF CC(C)Cc1ccc([C@](C)(O)[C@@H](C)O)oc1=O 2356520538 PUHCIPQAMDGUGT-NOZJJQNGSA-N 240.299 1.427 0 1 BDAF CCCCC(=O)[C@H](CO)C[C@H]1OC(=O)C[C@H]1C 2356684194 MXURERHZFWQVPE-JFGNBEQYSA-N 242.315 1.696 0 1 BDAF CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](C)O 2356702928 BXAJPFDEGSQVNX-CIUDSAMLSA-N 229.276 1.007 0 1 BDAF O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCC2)N1 84842119 QGYZDAOPNRIJHB-CQSZACIVSA-N 244.294 1.607 0 1 BDAF CCC(=O)NC[C@@H]1CCc2ccccc2N1C 473113322 FPNNRCLRGJNECF-LBPRGKRZSA-N 232.327 1.964 0 1 BDAF COCC(=O)Cc1nc2cccc(C(=O)O)c2[nH]1 587563991 ZSAVJGDZNRNQQA-UHFFFAOYSA-N 248.238 1.019 0 1 BDAF C[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587561807 LVALUHJKKRVNLE-LURJTMIESA-N 231.255 1.561 0 1 BDAF O=C(O)COCc1nc2cc(Cl)cnc2[nH]1 587563479 RBQZLCNQYKFOBO-UHFFFAOYSA-N 241.634 1.213 0 1 BDAF O=C1NCCN(c2cccc(C(F)(F)F)c2)N1 13759037 CQXZYKAAGMNDKH-UHFFFAOYSA-N 245.204 1.740 0 1 BDAF Cc1ccnc2c1CCN[C@@]2(C)CNC(C)C 963073551 QXTGQNVRZBDKTP-AWEZNQCLSA-N 233.359 1.749 0 1 BDAF CCCCCO[P@@](=O)(O)OP(=O)(O)O 12502488 VFFCVKZHJFIUBM-UHFFFAOYSA-N 248.108 1.403 0 1 BDAF in-vivo CC(C)C1=Nc2c(N)nc(N)nc2N[C@H]1C(C)C 169333107 GKLLXFGTZBQXPK-QMMMGPOBSA-N 248.334 1.820 0 1 BDAF Cn1cc(O)nc1NC(=O)Nc1cccnc1 169719811 GXFOWPYTHQYGTI-UHFFFAOYSA-N 233.231 1.165 0 1 BDAF C[C@H](N)C(=O)N[C@H](Cc1ccccc1)B(F)F 169973929 KPQISZKOTPKWCQ-WCBMZHEXSA-N 240.062 1.028 0 1 BDAF Nc1nc(C2CCCC2)cc(N2CCNCC2)n1 114199084 UYXWQSZIUMRFIW-UHFFFAOYSA-N 247.346 1.126 0 1 BDAF CC1(C)O[C@@]23C[C@H]1CC[C@@H]2CC[C@H](O)[C@]3(C)O 2356553084 NFZXHQBASUTQCO-FQEAEBOJSA-N 240.343 1.856 0 1 BDAF Cc1cc(N)cc(C)c1O[C@@H](C)C1=NCCN1 27705565 KYSVXWLIYBMKQN-JTQLQIEISA-N 233.315 1.655 0 1 BDAF CN[C@H]1CCN(c2ccnc(NCC(C)C)c2)C1 114701287 UAOJUVSUWLARMX-LBPRGKRZSA-N 248.374 1.948 0 1 BDAF CC[C@H](C(N)=O)N1C[C@@H](CC(C)C)CC1=O 33975694 VNOVLVOAZZCYOX-VHSXEESVSA-N 226.320 1.145 0 1 BDAF CC[C@@H](NNC(N)=S)c1ccc(C)cc1 71334729 NKBVJKYXYCNWRZ-SNVBAGLBSA-N 223.345 1.784 0 1 BDAF Cc1cnc(Cl)c2[nH]c(C[C@H](C)O)nc12 586891161 NHAUINHJBPLOJG-LURJTMIESA-N 225.679 1.843 0 1 BDAF N=c1cc[nH]cc1-c1nc2cnc(Cl)[nH]c-2n1 587249058 GECPIEZRFIGIPS-UHFFFAOYSA-N 246.661 1.432 0 1 BDAF CCN1C[C@@H](CNC(C)=O)Cc2ccccc21 1772626688 TVPLTLRWEPHDMW-GFCCVEGCSA-N 232.327 1.821 0 1 BDAF CCCCN1CCC=C(c2nnn(CC)n2)C1 13739805 PLFFGIFAQCGKIR-UHFFFAOYSA-N 235.335 1.582 0 1 BDAF CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)[C@H]1O 14587671 HODWUFMHAGVDJY-AYZHABTFSA-N 226.316 1.392 0 1 BDAF COC(=O)/C=C/Oc1ccc(OC)cc1 14589731 ZPFZMDRWOVVIJW-BQYQJAHWSA-N 208.213 1.761 0 1 BDAF COc1cc(O)c2c(O)c3c(cc2c1)COC3=O 14712225 HOHPIALGJUPOAZ-UHFFFAOYSA-N 246.218 1.930 0 1 BDAF CCC[C@](C)(O)[C@H](O)[C@@]1(C)C[C@H](C)C(=O)O1 2356375439 CMRPPBFRISETMO-PDEGPIFNSA-N 230.304 1.240 0 1 BDAF CC[C@H](N)[C@H](N)CCCCCC(=O)O 103179646 DHWRYQLNGIVEOS-DTWKUNHWSA-N 202.298 1.086 0 1 BDAF C/C=C(/C(=O)O)N1C(=O)c2ccccc2C1=O 103179707 ONLWHECOPCAXMD-MBXJOHMKSA-N 231.207 1.271 0 1 BDAF Clc1ccnc(N2C[C@@H]3CC[C@H](C2)N3)n1 53246780 KPJIKLOXAIKAGU-OCAPTIKFSA-N 224.695 1.071 0 1 BDAF N=c1c2c(-c3ccccc3)c[nH]c2ncn1N 102944217 RWDQEQFNGFWGCD-UHFFFAOYSA-N 225.255 1.225 0 1 BDAF CN1C[C@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1 2356423484 BJJPEAADAWKBLO-CABZTGNLSA-N 249.289 1.732 0 1 BDAF COc1ccc(Cl)cc1C(=O)NCN(C)C 28346410 IDCMOWQEPQWSLR-UHFFFAOYSA-N 242.706 1.598 0 1 BDAF COC(=O)C=CCc1ccc(O)c(OC)c1 2356471882 DDSRVFWTSCQXGY-UHFFFAOYSA-N 222.240 1.673 0 1 BDAF Cc1csc2ncn(C[C@H]3CCCN3)c(=O)c12 32593220 AJNPVUCUYLXSON-SECBINFHSA-N 249.339 1.518 0 1 BDAF CC(=O)O[C@@H]1[C@H](O)[C@H]2CC[C@@]1(C)C2(C)C 257525164 QRRSWTCVSAQEPQ-DNRKLUKYSA-N 212.289 1.735 0 1 BDAF endogenous,in-man Cc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2n1 586902095 XVVDOVHSZHAKGQ-VIFPVBQESA-N 235.287 1.318 0 1 BDAF C[C@H]1Cc2nc3nc(O)nc(O)c3cc2C[C@H]1C 587561219 FONGSDNVYVQSPC-RQJHMYQMSA-N 245.282 1.807 0 1 BDAF CC1(Cc2ccc3c(O)nc(O)nc3n2)CC1 587561387 PEFFYLCBXQKZCE-UHFFFAOYSA-N 231.255 1.779 0 1 BDAF CC[C@@H]1OCCC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586914400 VWSSFCUEJCSYDZ-APPZFPTMSA-N 247.302 1.390 0 1 BDAF O[C@@]1(c2ccccc2)CSc2ncnn21 5822882 OGKUWBNMTGOHER-SNVBAGLBSA-N 219.269 1.077 0 1 BDAF Cc1c/c(=N\CCO)c2cc(O)ccc2[nH]1 6182696 UNPDIILTQRDEBJ-UHFFFAOYSA-N 218.256 1.075 0 3 BDAF Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O 28263845 JWSXYKJRCWICKV-UHFFFAOYSA-N 244.298 1.554 0 1 BDAF CCO[C@H](CC)[C@@]1(O)OC(=O)C(C)=C1C 2356400569 CNYBMRLYVPIVMO-KOLCDFICSA-N 214.261 1.383 0 1 BDAF Cc1ccc2nc(N3CCNCC3)cnc2c1 25966434 VZRMVMFMDCZHGA-UHFFFAOYSA-N 228.299 1.348 0 1 BDAF C[C@@H](Cc1nc2cccc(O)c2[nH]1)N(C)C 587192646 YEWCDMUYTNYENJ-QMMMGPOBSA-N 219.288 1.761 0 1 BDAF Clc1ncc2nc([C@@H]3CCOC3)nc-2[nH]1 586911228 FWBIVYPYDRBQHG-RXMQYKEDSA-N 224.651 1.462 0 1 BDAF O[C@H]1CN2C[C@H](c3ccccc3)N=C2S1 1857582899 JSXCIKSXIVBFOH-NXEZZACHSA-N 220.297 1.465 0 1 BDAF CSc1ncnc2c1cnn2CCCCO 1651676 WDMIETVUTVLRBV-UHFFFAOYSA-N 238.316 1.321 0 1 BDAF CN1[C@H]2CC=C(c3cncnc3)[C@H]1CC2 101245533 IEGZJSVYJFWLHN-CMPLNLGQSA-N 201.273 1.727 0 1 BDAF CCOC(=O)/C=C1\NCCN1Cc1ccccc1 29133883 ZFNCNMPHVXDNGD-JLHYYAGUSA-N 246.310 1.496 0 1 BDAF COc1ccc(O)c(C[C@@H](C)N(C)C)c1 28088887 WVOCLWKEAPAHID-SECBINFHSA-N 209.289 1.893 0 1 BDAF C1=C(c2cnccn2)[C@@H]2CC[C@H](CC1)N2 26011669 OUIUWJZTMGVMCX-ONGXEEELSA-N 201.273 1.774 0 1 BDAF CC(C)[C@@H](N)C(=O)NC=Cc1ccccc1 2356807564 XWCUFWYMBBNSGY-GFCCVEGCSA-N 218.300 1.757 0 1 BDAF Nc1c2c(nc3c1[C@H](O)CC3)CCCC2 3775470 ICSNMZKBWLEDFN-SNVBAGLBSA-N 204.273 1.522 0 1 BDAF biogenic CCOc1c2ccccc2nn1CCO 36387266 HBCWDQYGCQFMNV-UHFFFAOYSA-N 206.245 1.427 0 3 BDAF C=CC(=O)N[C@H]1CCCCN(CCC)C1=O 199261423 JIMRJELJFCWUAP-JTQLQIEISA-N 224.304 1.080 0 3 BDAF O=C1NC(=S)N=C1c1c(O)[nH]c2ccccc12 49542458 LDKGWRNPHCOREJ-UHFFFAOYSA-N 245.263 1.077 0 1 BDAF OCCSC[C@@H](O)C[C@@H](O)c1ccccc1 95784945 VVLWNCXGRAXDOB-NWDGAFQWSA-N 242.340 1.197 0 1 BDAF CC[C@H](C)OC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 254194054 WZTMXURDBJHVLQ-LOLPMWEVSA-N 242.271 1.206 0 1 BDAF O=c1oc(-n2cncn2)cc2ccccc12 653780491 ONFLZBDEHPRCFN-UHFFFAOYSA-N 213.196 1.374 0 1 BDAF Cc1ccc2nc(CC(=O)N(C)C)[nH]c2c1C 587197100 IUAMQKCPWUPIAY-UHFFFAOYSA-N 231.299 1.810 0 1 BDAF Cc1ccc2[nH]c(O)c(CC(=O)O)c2c1 957950224 BQSNGVZJNHIPLT-UHFFFAOYSA-N 205.213 1.809 0 1 BDAF N[C@H](N=O)[C@@H](c1ccccc1)N1CCOCC1 957739221 QIVAVMHPQGUNSI-VXGBXAGGSA-N 235.287 1.111 0 1 BDAF NC(=O)c1cccn2c(-c3cccnc3)cnc12 1857743879 WEFADYMRJJMXCA-UHFFFAOYSA-N 238.250 1.495 0 1 BDAF CC=CC=C1C=C[C@@H]2C(C(=O)O)=COC(=O)[C@@H]12 2356306404 MAZBEMFLPPSAIH-KOLCDFICSA-N 232.235 1.816 0 1 BDAF C[C@H](O)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@]1(C)O 2356308693 OYSMOLDBBVCADN-KQXIARHKSA-N 228.332 1.472 0 1 BDAF CSC1=NCCN1C(=O)c1ccco1 4119766 OEDMEEDXLLDFCX-UHFFFAOYSA-N 210.258 1.454 0 3 BDAF CC1(C)NC(=O)N(CCc2ccccc2)[C@H]1O 27706406 HMBAGIWVHSMZGN-NSHDSACASA-N 234.299 1.351 0 1 BDAF CCOC(=O)Cc1nc2ccc(C(=O)O)cc2[nH]1 39365713 ZAABYDVKGUYVKY-UHFFFAOYSA-N 248.238 1.367 0 1 BDAF O=C1C[C@H]2CCc3nn4ccccc4c3C2=NN1 71334194 BFNBAKBYRCMXIJ-MRVPVSSYSA-N 240.266 1.121 0 1 BDAF C[C@@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)O 40565579 WPZCTIBOIWNTSQ-RMHXWHNOSA-N 226.272 1.095 0 1 BDAF NC(=O)N1CCc2cc(-c3cccnc3)cnc21 221428663 JSGFBWGDVPXCBX-UHFFFAOYSA-N 240.266 1.585 0 1 BDAF Cn1c(C[C@H](N)N=O)nc2ccccc21 957968169 IZHVGRDMYNSPGY-SECBINFHSA-N 204.233 1.167 0 1 BDAF O=C(O)C1=C[C@H](c2ccc(Cl)cc2)ON1 957605580 HIYKMNBPAOTVMV-SECBINFHSA-N 225.631 1.884 0 1 BDAF CC(=O)n1nc(C)c(Br)c1N 82254478 ODPPMYVGATVMNO-UHFFFAOYSA-N 218.054 1.196 0 1 BDAF O=c1[nH]c2c(c(=O)[nH]1)CNc1ccccc1S2 13741652 BKAOWHRJMLKCPV-UHFFFAOYSA-N 247.279 1.140 0 1 BDAF CC(C)NC[C@@H](O)COc1ccc2[nH]cnc2c1 116456360 OGDPAKNSPMBCOT-SNVBAGLBSA-N 249.314 1.301 0 1 BDAF COP(=O)(C[P@@](=O)(O)OC)OC 136710576 LEUZCNJMZSRWGQ-UHFFFAOYSA-N 218.082 1.262 0 1 BDAF C[C@H](O)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586891687 OSTTWLLPOKSUMS-KGFZYKRKSA-N 234.259 1.210 0 1 BDAF Cc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2n1 587966411 CKHYHXGTVUZTCX-ZUVMSYQZSA-N 229.239 1.920 0 1 BDAF Cn1nccc1-c1ccc(C(=O)O)c(O)c1 1857537589 FEWHBARGTYRHBI-UHFFFAOYSA-N 218.212 1.491 0 1 BDAF COc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2 13832460 VDGFOKQGRCFEOV-UHFFFAOYSA-N 243.266 1.126 0 1 BDAF CCC[C@@H](N)[P@](=O)(O)[C@@H](N)CC(C)C 28702319 RHYGDUQKJLPPJG-DTWKUNHWSA-N 222.269 1.673 0 1 BDAF COc1cccc(Nc2nc(CN)cs2)n1 61926123 CSELYUKFEDDISD-UHFFFAOYSA-N 236.300 1.749 0 3 BDAF CN1OC[C@@H]2Cn3c(nc4ccccc43)[C@H]21 103756364 WLQWNUVRBLSSCJ-KWQFWETISA-N 215.256 1.584 0 3 BDAF CC1=C[C@]2(O)OC(C)=CC3=CC(O)=C[C@@H](O1)[C@H]32 2356477421 VUHBRGIVTGPGHE-AGIUHOORSA-N 234.251 1.910 0 1 BDAF Cc1ccnc2[nH]c(C[C@H](C)N(C)C)nc12 587190994 KDKDFHBLJCBVLY-VIFPVBQESA-N 218.304 1.759 0 1 BDAF N=c1[nH]cc2nc([C@@H]3CCCC(=O)CC3)nc-2[nH]1 586887913 VJKCCEMSXYUQHD-SSDOTTSWSA-N 245.286 1.334 0 1 BDAF Cc1cnc(Cl)c2[nH]c(COCCN)nc12 587245478 UGVBLZOPUJYITN-UHFFFAOYSA-N 240.694 1.395 0 1 BDAF NCc1cccc(-c2nc3ccnc(O)c3[nH]2)c1 587246064 BSYOBIUCXHYODF-UHFFFAOYSA-N 240.266 1.789 0 1 BDAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O 957671184 NALHOTKESJRWKE-IUCAKERBSA-N 245.323 1.977 0 1 BDAF CC[C@H](O)[C@H](O)c1cc2ccccc2c(=O)o1 13380362 CRXSSRPVDGICML-JQWIXIFHSA-N 234.251 1.597 0 1 BDAF endogenous,in-man C[C@H](O)C=C[C@]1(O)C(C)(C)C[C@@H](C)C[C@]1(C)O 2356460246 NWZPFJRLUUDDIH-XWUBHJNHSA-N 242.359 1.862 0 1 BDAF COc1cccc2c1[C@@]1(O)[C@H]2CCC[C@H]1O 6424757 ZTZRASRNJZCADA-UFGOTCBOSA-N 220.268 1.525 0 1 BDAF Cc1n[nH]c2c1N=C(c1ccccc1)CNC2=O 27734161 QUUANSLCEZKTIY-UHFFFAOYSA-N 240.266 1.582 0 1 BDAF CCCCCC(=O)N1C/C(=C(/C)CO)C1=O 26377642 QCNOCLIRPKFUSA-MDZDMXLPSA-N 225.288 1.244 0 1 BDAF COc1ccc2c(c1C(=O)O)OB(O)C(F)=C2 1911577980 QOBFUWVERNGQRE-UHFFFAOYSA-N 237.979 1.116 0 1 BDAF CC(=O)N1CC[C@@]2(O)c3cc(F)ccc3N[C@@H]12 39020219 WWVOJMMWCUUYTH-NWDGAFQWSA-N 236.246 1.017 0 1 BDAF O=C(O)[C@H]1CCCCN1C(=O)CCCS 143270993 FPEXLDICCNNWNH-MRVPVSSYSA-N 231.317 1.162 0 1 BDAF NC[P@](=O)(O)CNC1CCCCC1 299861378 KZAYTOCJLPKWMX-UHFFFAOYSA-N 206.226 1.053 0 1 BDAF CN1[C@H]2CC[C@H]1CN(c1ccnnc1)CC2 299804733 WDVGXWCRUNFCBQ-JQWIXIFHSA-N 218.304 1.150 0 1 BDAF COC(=O)c1ccc2nc(C3=COCC3)[nH]c2n1 586912047 CCRMQEVZCGNIED-UHFFFAOYSA-N 245.238 1.506 0 1 BDAF CC(C)(C)[C@H](N)c1nc2cccc(C(N)=O)c2[nH]1 587259139 QJVHHOFLQSEYSP-SNVBAGLBSA-N 246.314 1.708 0 1 BDAF CC[C@H](O)c1nc2nc(Cl)c[nH]c-2n1 586900111 CZPKJOXKZJCKME-BYPYZUCNSA-N 212.640 1.401 0 1 BDAF O=C(O)[C@@H](O)Cn1ncc2ccc(Cl)cc21 1772594168 LTWZQCIUKKILER-VIFPVBQESA-N 240.646 1.135 0 1 BDAF O=C1C[C@@H](C(=O)O)Nc2cccc(Cl)c21 13455105 LJWQVSYHJDFKQC-ZETCQYMHSA-N 225.631 1.792 0 1 BDAF CC1(C)[C@@H]2CC[C@]1(C)C1=NNC(=S)N[C@@H]12 169300416 FCMQBUDYIOJDQG-OPVBNTEQSA-N 223.345 1.645 0 1 BDAF CC[C@H](O)[C@@H]1C[C@@H](C=COC(C)=O)C=C[C@H]1O 2356407848 MPZSMSYBWHBMJE-MROQNXINSA-N 240.299 1.387 0 1 BDAF CC[C@H](C)[C@H](N)C(=O)NC(=C(O)O)C(C)C 100387231 ZYMHWGMFVVVWCL-YUMQZZPRSA-N 230.308 1.417 0 1 BDAF endogenous,in-vitro COc1ccc(-c2nnc3ncccn23)cc1 104920221 YOYWGAPVGNKWDO-UHFFFAOYSA-N 226.239 1.800 0 1 BDAF N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1 66074742 MWHXRJQRAIXADX-LLVKDONJSA-N 233.246 1.111 0 1 BDAF CCCc1cc(CN2CCC[C@H]2CO)n(C)n1 20779826 UTBNCLDEINDTKJ-LBPRGKRZSA-N 237.347 1.329 0 1 BDAF Cn1ccnc1C[C@H]1COc2ccccc2O1 27737915 PUMIRKHTZKRJBI-JTQLQIEISA-N 230.267 1.803 0 1 BDAF CC(=O)CCCCCNCCCN(C)C 28022745 IDGXGMBKVHRAQC-UHFFFAOYSA-N 214.353 1.677 0 1 BDAF C[C@H](O)C=C[C@@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 2356734457 PWZNHPDBFAQVDX-HHHUOAJASA-N 228.332 1.327 0 1 BDAF Cc1cccc(CCN2CCN=C2N(C)C)c1 36386688 FJWLJSOOHPAJFX-UHFFFAOYSA-N 231.343 1.771 0 3 BDAF C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C 238752200 FSTVJNLNEVDORU-KRVMMJIHSA-N 239.315 1.092 0 1 BDAF N[C@H]1CC[C@@H]1c1nc2ccc(CCO)cc2[nH]1 587247369 ZMTQSVNDHGBINH-UWVGGRQHSA-N 231.299 1.302 0 1 BDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cnnc(O)c2[nH]1 587963986 XHSDXVUAEIEJAX-BQBZGAKWSA-N 246.270 1.216 0 1 BDAF CC=CC=C(C)C(=O)N[C@@H](CO)[C@](C)(O)CC 2356496830 PHCDULUANYZTRK-WCQYABFASA-N 241.331 1.147 0 1 BDAF C[C@H]1Oc2ccccc2O[C@@H]1C1=NCCN1 26003834 VDHZQMUHSATNCG-KCJUWKMLSA-N 218.256 1.217 0 1 BDAF CCC[C@@H]1CC(=O)N([C@@H](CC2CC2)C(N)=O)C1 114097351 KZKUUHRXTKUZHT-MNOVXSKESA-N 238.331 1.289 0 1 BDAF Fc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1 1911577366 CREYMMOMGYLCND-XHNCKOQMSA-N 208.236 1.350 0 1 BDAF c1ccc([C@@H]2COC[C@@H](C3=NCCN3)O2)cc1 73313928 OQACXTOHBUWXII-RYUDHWBXSA-N 232.283 1.145 0 1 BDAF CCCN[C@H]1CC[C@@H]2N=C(N)S[C@H]2C1 34548893 FBDPRQPQWAADRA-CIUDSAMLSA-N 213.350 1.337 0 1 BDAF O=C1NC(=O)[C@](Cc2ccccc2)(C2CCC2)N1 84842115 QGYZDAOPNRIJHB-AWEZNQCLSA-N 244.294 1.607 0 1 BDAF C[C@]1(CO)C[C@H]2[C@H](C=C3COC(=O)[C@]34C[C@]24C)C1 238736243 VVMXPACPQZZNAN-RJYVHDGYSA-N 248.322 1.904 0 1 BDAF Cc1nccc2[nH]c(-c3nn(C)c(O)c3F)nc12 587155360 KPGQYILGLPIOLQ-UHFFFAOYSA-N 247.233 1.512 0 1 BDAF N[C@@H]1CC[C@H](c2nc3c(Cl)ncnc3[nH]2)C1 587246121 DAIMMUPDMJFBOL-NTSWFWBYSA-N 237.694 1.601 0 1 BDAF CCOc1ccc([C@H](N)N=O)cc1OC 957756732 LCFSTIUYXITMMP-SNVBAGLBSA-N 210.233 1.818 0 1 BDAF c1ccc2c(c1)Oc1nccnc1N1CCN=C21 1857605974 DMOGPQDQHIFFPF-UHFFFAOYSA-N 238.250 1.849 0 1 BDAF CC(=O)Oc1cc(=O)oc2cnccc12 5833397 HPNSXRYIPYSUGM-UHFFFAOYSA-N 205.169 1.113 0 1 BDAF CC[C@@H]1[C@@H](O)SC[C@@H]1Cc1cncn1C 13447176 GYARYICIOJNOLJ-LSJOCFKGSA-N 226.345 1.670 0 1 BDAF COC[C@@H]1CN(c2ccccc2)N(C)C1=O 13821639 CPAGEAVCAJKPAB-JTQLQIEISA-N 220.272 1.143 0 1 BDAF Cc1ccc(N/C(N=O)=C2\NON=C2N)cc1 103919247 SADPOVKXFDYVLE-CSKARUKUSA-N 233.231 1.149 0 3 BDAF C[C@@H]1C[C@@]2(CCCCN3C(=O)CC[C@@H]32)OC1=O 2356526551 BNTLJWHMOCJBCZ-GIPNMCIBSA-N 237.299 1.483 0 1 BDAF COc1cc(=O)oc2c1CO[C@](C)(OC)[C@H]2C 2356717612 CGUPHDUDDLOQFJ-MADCSZMMSA-N 240.255 1.645 0 1 BDAF O=C(c1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1 96252332 SATRJVWBBREZCV-PHIMTYICSA-N 248.301 1.507 0 1 BDAF COc1cc2c3c(c1)OC1(CSC1)[C@@H](C2)C3=O 587453856 SHPYUAIZAUQPIZ-VIFPVBQESA-N 248.303 1.928 0 1 BDAF Fc1cnc2[nH]c(C[C@@H]3COCCO3)nc2c1 586909813 JBLYBIHMCXUAQY-MRVPVSSYSA-N 237.234 1.055 0 1 BDAF COc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2n1 587967730 JELDBTJLAVXICE-ZUVMSYQZSA-N 245.238 1.621 0 1 BDAF OCc1ccc(CCc2cc(O)c(O)nn2)cc1 1772587547 XHFJXILOSNMVBV-UHFFFAOYSA-N 246.266 1.165 0 1 BDAF CCN1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 19633969 PDGVEKQRRLWLAS-HZSPNIEDSA-N 220.360 1.836 0 1 BDAF BrC1=NO[C@H]2C[C@@H]3CNC[C@H](C3)[C@@H]12 100754488 NPBPYBADQAKDGE-VGRMVHKJSA-N 245.120 1.339 0 1 BDAF O=C(O)C[C@@H](O)C[C@@H](O)CCc1ccccc1 29571392 RHVDBYDDYIUVKS-RYUDHWBXSA-N 238.283 1.206 0 1 BDAF CSCC[C@H](N)[C@@H](N)CCCCCC(=O)O 103179660 KLFXTALZTXODGV-UWVGGRQHSA-N 248.392 1.429 0 1 BDAF O=C1C[C@@H]2CCC(=O)[C@@H]2C/C=C\CCO1 53599699 DINQMNROFIPFOH-MTVLHHSESA-N 208.257 1.865 0 1 BDAF endogenous,in-man C/C(=C/c1ccc(Cn2ccnc2)n1C)C(=O)O 27995328 MAZDPXWMWGESBD-YFHOEESVSA-N 245.282 1.758 0 1 BDAF CC1=CC(=O)OCCC(C)=CC(=O)OCC1 2356812938 CBHNZDJUUAXCBA-UHFFFAOYSA-N 224.256 1.759 0 1 BDAF COC(=O)c1ccc(OC(C)=O)c2ncccc12 64693650 OBRCDHYTVXEJHR-UHFFFAOYSA-N 245.234 1.947 0 1 BDAF NC(=O)c1cccc2[nH]c([C@H]3CCCNC3)nc12 33963124 JNAJEIQVMLOVDR-QMMMGPOBSA-N 244.298 1.129 0 1 BDAF COC(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1 586917548 RWJHMSUMVCNCKP-QUBYGPBYSA-N 232.239 1.809 0 1 BDAF Cc1cc2[nH]c(C3(O)CCOCC3)nc2c(C)n1 586912450 DEYIVBCEFYXQLW-UHFFFAOYSA-N 247.298 1.573 0 1 BDAF Oc1ncnc2[nH]c(C=C3CCC3)nc12 587965464 TWRQGBKXUWAJGZ-UHFFFAOYSA-N 202.217 1.626 0 1 BDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(OC)c2[nH]1 587234553 GZEGSASHXHKBBR-HTQZYQBOSA-N 245.282 1.421 0 1 BDAF O=C1C=CCCN1C(=O)/C=C/c1ccc(O)cc1 1857767717 VLZSCVBJYDIPRG-RMKNXTFCSA-N 243.262 1.721 0 1 BDAF CC(C)Oc1cncc([C@@H]2CN3CC[C@H]2C3)n1 13448277 LIUQBUHYUYSEQF-WDEREUQCSA-N 233.315 1.683 0 1 BDAF COc1ccc2c(c1OC)CC[C@]1(CN=CN1)C2 13743750 QAQQDUGYQCIAJR-CQSZACIVSA-N 246.310 1.563 0 1 BDAF CCOC(=O)/C=C/[C@@H](C)NC(=O)C(F)(F)F 206037325 SPLPOMGVHNSPJH-BMMSZFGTSA-N 239.193 1.173 0 3 BDAF C[C@@H]1CCc2nnc(-c3ccccn3)nc21 27557258 ZISRUEXULSBCRZ-MRVPVSSYSA-N 212.256 1.983 0 1 BDAF CC(=O)O[C@H]1CCCC[C@@H]1N1CCN(C)CC1 103282179 KPLUVBAAESESHN-STQMWFEESA-N 240.347 1.108 0 1 BDAF O=C(/C=C(\O)C(=O)O)Nc1ccc(Cl)cc1 101390376 PIKFEAIJGUIDDL-YVMONPNESA-N 241.630 1.805 0 1 BDAF CC(=CC(=O)O)CCC[C@H](C)C(=O)O 2356508355 VNSKHKIHRLWODC-QMMMGPOBSA-N 200.234 1.908 0 1 BDAF COCC[C@H]1C(=O)NN(c2ccccc2)[C@H]1C 29340234 UUUUAPAAJAPXRS-CMPLNLGQSA-N 234.299 1.579 0 1 BDAF CCOC(=O)[C@@]1(N(C)C)CCCC[C@@]1(O)CC 2356720970 PGJJWEQJZIWKQY-STQMWFEESA-N 243.347 1.565 0 1 BDAF CCOc1cccc2c1O[C@@H](C(=O)O)CO2 238768701 RCEAXNDISKWBGT-SECBINFHSA-N 224.212 1.310 0 1 BDAF Oc1cc(CN[C@@H]2C[C@H]3CC[C@H]2C3)nc(O)n1 254169278 WQYSLFVTKWFIES-OYNCUSHFSA-N 235.287 1.166 0 1 BDAF NC(=O)CCSC(=S)[C@@H]1CCC=C1N 263591114 BXCIIXUAVWPWTQ-ZCFIWIBFSA-N 230.358 1.175 0 3 BDAF COc1cc(Cc2ccccc2)n(O)c(=O)c1 299839049 XCQKARAJMWTWSC-UHFFFAOYSA-N 231.251 1.685 0 1 BDAF OCc1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586895572 NJOCZAODIBMCBT-UHFFFAOYSA-N 242.238 1.218 0 1 BDAF N[C@@H](N=O)c1cccc(NC(=O)C2CC2)c1 957756862 WARCHRXYBYCNBN-JTQLQIEISA-N 219.244 1.759 0 1 BDAF Cc1ccccc1C(=O)N1C(=O)C[C@H]1CC(=O)O 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