smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCCN(CCC#N)S(=O)(=O)N1CCN(CC(=O)N2CCOCC2)CC1 409555276 SCGTXTUBVHQBRV-UHFFFAOYSA-N 403.505 -1.430 30 10 HAEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12 1300948621 GYRUJLUVHFKPKH-SCRDCRAPSA-N 413.477 -1.005 30 10 HAEE C=CC[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 257758144 ZEGLQSKFSKZGRO-OUGKJNNASA-N 403.431 -2.021 30 10 HAEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)N(C)C)CC1 1722436451 GWJHBUORVIMGGJ-AWEZNQCLSA-N 409.516 -1.124 30 10 HAEE CNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763438816 YITGMOBOAMPBIO-UHFFFAOYSA-N 401.492 -1.170 30 10 HAEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@]12COCCN1C(=O)COC2 1132364264 DCIKRDBXZNMTGN-QGZVFWFLSA-N 408.436 -1.531 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N(C)CC(=O)N1CCOCC1 1301499050 WLJLORSMWJWRKY-CYBMUJFWSA-N 405.459 -1.174 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CC)C2)CC1 1302924519 OKYUVQVTLPUBDT-CQSZACIVSA-N 406.530 -1.340 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CC1 1644281878 ORUDLLBQXKCGTH-MRXNPFEDSA-N 418.479 -1.282 30 10 HAEE C[C@H](CNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)S(N)(=O)=O 2282313622 NRYHJPYTBHEINR-MRVPVSSYSA-N 409.299 -1.930 30 10 HAEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCCCS(N)(=O)=O)n1 2282490847 JJKXOJGZGQJIPI-UHFFFAOYSA-N 408.311 -1.324 30 10 HAEE NC(N)=NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)O 31416712 IVRMXEFFYRZNCU-IHRRRGAJSA-N 407.427 -1.559 30 10 HAEE biogenic CO/N=C(/C(=O)N[C@H]1CN2CC(C(=O)OC)=C(C(=O)O)N2C1=O)c1csc(N)n1 38811317 LBQXXYPVUCVIOC-XSSSFTMBSA-N 424.395 -1.855 30 10 HAEE C#CCN1CCN(C(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)CC1 1165850684 NLJNQIXVUQCFPD-UHFFFAOYSA-N 405.455 -1.723 30 10 HAEE C=CCCN1CC[C@@H](N2CCN(C(=O)[C@@H]3CS(=O)(=O)CN3C(C)=O)C(=O)C2)C1 1854164480 KKJCAQZJUMGWAW-CVEARBPZSA-N 412.512 -1.089 30 10 HAEE C#CCNC(=O)CN1CCCN(C(=O)c2cnn3c2S(=O)(=O)N(C)CC3)CC1 1464846091 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Nc1ncnc2c1nc(NN=C1C(=O)NC(=O)NC1=O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 1084287797 PQGFECBOKPFDPT-XTACVTMASA-N 421.330 -3.846 30 10 HAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)C[C@H]1C 1301478330 JHLHLRXBYLLYHU-NEPJUHHUSA-N 413.504 -1.143 30 10 HAEE C=CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1286776670 QBOPAVOAAVGYJO-UHFFFAOYSA-N 400.447 -1.078 30 10 HAEE C#CCNS(=O)(=O)c1ccc(C(=O)NC2CN(S(=O)(=O)N(C)C)C2)cc1 1470843604 JZNOLNIOVKKEKO-UHFFFAOYSA-N 400.482 -1.182 30 10 HAEE C[C@@H](CS(C)(=O)=O)NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282307172 YAOFAMNEAXPIFX-VIFPVBQESA-N 408.311 -1.174 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C)cc2)CC1 1636475772 WQZOUPINGKMBSU-UHFFFAOYSA-N 414.509 -1.115 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)C2CCCC2)[C@H](C)O)CC1 1650846207 NIFHERKNAIVLRF-ZFWWWQNUSA-N 400.501 -1.346 30 10 HAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)C1=O 556918790 WGPMXUVXGLBGLB-UHFFFAOYSA-N 407.427 -2.034 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](CC)C(=O)N2CCOCC2)CC1 1312170321 VGKUZOOREMZOPZ-CQSZACIVSA-N 401.489 -1.581 30 10 HAEE C#CCNC(=O)CN1CCCN(S(=O)(=O)C[C@@H]2CCCS(=O)(=O)C2)CC1 1662385420 JVZXTYCJWCMXPE-OAHLLOKOSA-N 405.542 -1.102 30 10 HAEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC)n(CCN3CCOCC3)c2=O)cn1 772277990 JEHIVWRTQXJXSV-UHFFFAOYSA-N 414.491 -1.212 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H](O)CNC(=O)OC(C)(C)C)CC1 1455114914 IOFHOPJILVTJFJ-CYBMUJFWSA-N 404.489 -1.126 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)CC1 1643372566 QXCFQIAPGQSJEY-VYDRJRHOSA-N 424.479 -1.851 30 10 HAEE Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)n(C)c1=O 219947697 YQHDLVGHFVAWPQ-NSHDSACASA-N 410.394 -1.225 30 10 HAEE CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21 729248920 IYRQYGXJOHCUDW-GFCCVEGCSA-N 407.452 -1.422 30 10 HAEE CN1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 1298881472 GALHNJIRJSWLND-JKIFEVAISA-N 410.500 -1.024 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c3c(nn2C)CCS(=O)(=O)C3)CC1 1650848768 IBZNMLGDOJRQIK-UHFFFAOYSA-N 415.497 -1.884 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(CC(=O)NC3CC3)c2)CC1 1200955229 YTHZJYHSBNVGFV-UHFFFAOYSA-N 409.472 -1.221 30 10 HAEE C#CCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)[C@H]1CCS(=O)(=O)C1 1251653316 GKWVPVCJXGXGBJ-HZSPNIEDSA-N 402.494 -1.329 30 10 HAEE CC1(C)OB(c2cnc(N3CCN(C(=O)[C@@H](O)CO)C[C@H]3C(=O)O)nc2)OC1(C)C 215695920 BANLDKPYEKIGOY-STQMWFEESA-N 422.247 -1.769 30 10 HAEE C#CCN=c1nc(N2CC[C@]3(CNC(=O)C3)C2)[nH]c(N2CC[C@@]3(CNC(=O)C3)C2)n1 804674486 RIKYVEHYTGMCOH-BGYRXZFFSA-N 410.482 -1.229 30 10 HAEE Nc1ncnc2c1nc(NN=C1C(=O)NC(=O)NC1=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 12320611 PQGFECBOKPFDPT-GCGRGIBYSA-N 421.330 -3.846 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2C)CC1 1302924481 MOLPLJWLIQXWNV-UHFFFAOYSA-N 422.467 -2.199 30 10 HAEE C#CCN(CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1 1322860759 FVKWQAVOMKYDCI-HZPDHXFCSA-N 417.553 -1.560 30 10 HAEE NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O 204804293 FTTCNAVYJPWRIO-GZLNQGQSSA-N 418.454 -1.622 30 10 HAEE CC1=CC(=O)C[C@](C)(CO)[C@]1(O)/C=C/[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1616150330 DXIYOCNHJLPWQM-FQVVZMPQSA-N 402.440 -1.604 30 10 HAEE C=CCNC(=O)CN1CCN(CC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 29153272 MDWUDQTZAPYBNL-UHFFFAOYSA-N 406.487 -1.123 30 10 HAEE Cc1cc(=O)oc2cc(OS(=O)(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)ccc12 100057751 FPIPZLZAWQKADA-DZQJYWQESA-N 418.376 -1.458 30 10 HAEE N[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1OS(=O)(=O)O)[C@@H](O)CO 1088574938 WRQFMPHZWNXICI-SMXXDPBISA-N 417.345 -4.514 30 10 HAEE C[C@H](CNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)S(C)(=O)=O 2282323175 WVFKDTJCJYAGSP-SECBINFHSA-N 408.311 -1.174 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)OCC)CC2)CC1 1309802222 QWPGTOAQGUZGTH-UHFFFAOYSA-N 423.517 -1.910 30 10 HAEE C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 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13522386 UBQZUBPODLPCFG-IECJSVMTSA-O 413.480 -1.532 30 10 HAEE in-vitro,metabolite O=C(O)[C@H](O)[C@@H](O)C(=O)ON1C(=O)[C@H](S(=O)(=O)O)[C@H](S(=O)(=O)O)C1=O 2069524789 JAADVCUGXLIGFU-AJSXGEPRSA-N 407.287 -4.867 30 10 HAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)C(=O)OC(C)(C)C)CC2)C1=O 1644225870 BQWXJQCTCYUQNZ-UHFFFAOYSA-N 408.411 -1.024 30 10 HAEE CC[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13522390 UBQZUBPODLPCFG-XIFWJBDBSA-O 413.480 -1.532 30 10 HAEE in-vitro,metabolite C#CCNC(=O)CN1CCN(CC#CCN2CCN(CC(=O)NCC#C)CC2)CC1 792867634 PSCSLVGTTPLYHG-UHFFFAOYSA-N 412.538 -2.276 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2coc(S(=O)(=O)N(C)C)c2)CC1 1455116399 YPLXFXPGIYFNQH-UHFFFAOYSA-N 404.470 -1.245 30 10 HAEE C#CC(CO)(CO)NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2251709272 QFHGCZUARRFQNF-ZDUSSCGKSA-N 400.409 -1.358 30 10 HAEE CC1(C)OB(c2cncc(S(=O)(=O)NCCNS(N)(=O)=O)c2)OC1(C)C 2282868976 VTTBPTPZZSCZOX-UHFFFAOYSA-N 406.295 -1.548 30 10 HAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@@H]1C 1359292353 NTZJVLNQQOTNDG-NEPJUHHUSA-N 413.504 -1.143 30 10 HAEE C#CCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 729332662 UAYXHDCIGQNLIA-LBPRGKRZSA-N 407.452 -1.527 30 10 HAEE C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(=O)[C@@H](C(=O)c5c(O)cccc51)[C@H]2C[C@H]43 103588848 PYRCRQHAOANZLZ-MKHOSOHRSA-N 415.354 -1.045 30 10 HAEE in-vitro C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)CC1 1556504331 SQSHVXUMXWJFHO-HNNXBMFYSA-N 422.507 -1.147 30 10 HAEE C=CCN(C[C@@H]1CC(=O)N(C(=O)c2cn(C)c(=O)n(C)c2=O)C1)[C@H]1CCN(C)C1=O 1857237014 RYTAWMJFNUUTPZ-ZFWWWQNUSA-N 417.466 -1.209 30 10 HAEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)[C@H](CC(N)=O)CS[C@H]12)c1ccco1 226550895 NYSSYEBTDOINIL-BMJNOLFKSA-N 410.408 -1.025 30 10 HAEE C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O 90744744 JIYJTYFUNXHPEK-IRHRITDKSA-N 421.476 -3.551 30 10 HAEE N[C@H](C=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O)COS(=O)(=O)O 504727781 AJTWNMLJQJEQFC-VANKVMQKSA-N 419.364 -3.931 30 10 HAEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnn(C)n2)CC1 1749001271 OQGDCENAOXKSNB-UHFFFAOYSA-N 414.474 -1.046 30 10 HAEE C[C@H]1CN(CC#CCN2CCN(S(C)(=O)=O)[C@@H](C)C2)CCN1S(C)(=O)=O 556500996 AXHIEDKLLYNWGW-HOTGVXAUSA-N 406.574 -1.079 30 10 HAEE O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO 575448421 QMNITDNTKXPFOP-OFRVBGLWSA-N 422.276 -5.438 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)CC1 1475620715 PZJLUDPRRFQTFM-UHFFFAOYSA-N 415.559 -1.385 30 10 HAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCOC2)CC1 1507721332 IZYBWWZRGNAYEJ-WMLDXEAASA-N 412.516 -1.205 30 10 HAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1358979146 DKOPHIKGSGXIQA-CABCVRRESA-N 420.495 -1.038 30 10 HAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1748857795 DVKHZKBTQOSHSB-CQSZACIVSA-N 408.484 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402.436 -1.095 30 10 HAEE C[C@H](CS(N)(=O)=O)NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282331734 RGIYKIZBGUNZBS-SECBINFHSA-N 408.311 -1.325 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2C)CC1 1175514726 GBKAJOPHZBPIEY-UHFFFAOYSA-N 400.482 -1.132 30 10 HAEE COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@H]1[C@H](O)[C@@H]1O[C@@]12C 1857789694 VZRXACBYBGKGNQ-ZXMDVHJJSA-N 404.368 -3.020 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 1152968084 YHMPDMLOISNNJR-DARAHFNDSA-N 406.464 -1.595 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)c2c(OC)ccc(S(N)(=O)=O)c2OC)CC1 1467813589 BHGAUNLPLYQCDQ-UHFFFAOYSA-N 424.479 -1.142 30 10 HAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2OCO[C@@H]2C1 1359292368 NZMORGLYOCGBBM-SDDRHHMPSA-N 400.461 -1.248 30 10 HAEE C[C@@H](CNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)S(C)(=O)=O 2282323176 WVFKDTJCJYAGSP-VIFPVBQESA-N 408.311 -1.174 30 10 HAEE C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O 90609200 XGKPLUCIEDFCBQ-OSUNSFLBSA-N 421.520 -2.688 30 10 HAEE CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](/N=C(/C)O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O 145203168 JHPFQHGUNGJQIZ-YQKXRRAISA-N 408.404 -3.588 30 10 HAEE C#CCN=c1nc(N2CCN3CCOC[C@@H]3C2)[nH]c(N2CCN3CCOC[C@@H]3C2)n1 804613684 XHFXJPVMNGMVBY-IRXDYDNUSA-N 414.514 -1.620 30 10 HAEE C#CCN(c1nnc(C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1748805361 QLTNOGOVIIYXDQ-UKRRQHHQSA-N 402.498 -1.237 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2)CC1 1455114106 AHBKEJIQWHFJGE-UHFFFAOYSA-N 400.482 -1.423 30 10 HAEE C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@H]21 257623257 XNFZJASXPNFCQW-ZAYVDKTCSA-N 424.446 -1.218 30 10 HAEE N#C[C@@H]1CN(S(=O)(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)CCO1 800123383 JGTKJUHFTGHOEY-CYBMUJFWSA-N 415.497 -1.075 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)CC1 1312130319 XYYSFHQTUIAEQD-AWEZNQCLSA-N 423.499 -1.371 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1633242391 CPTKHUJBXAESMQ-ZDUSSCGKSA-N 407.518 -1.937 30 10 HAEE C[S@](=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 255994365 PHYYADMVYQURSX-GZCRTUPCSA-N 423.487 -2.189 30 10 HAEE endogenous,in-man CC(=O)N[C@H](C=O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@@H]1O)[C@@H](O)[C@H](O)CO 263636091 CJWXCNXHAIFFMH-DGCXRMQESA-N 408.404 -4.239 30 10 HAEE C=CCOC[C@@H](O)Cn1c(NCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 23109764 CMQMBCHEXVYSEI-ZDUSSCGKSA-N 408.459 -1.269 30 10 HAEE C#CCN(C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)[C@@H]1CCS(=O)(=O)C1 1251653317 GKWVPVCJXGXGBJ-MCIONIFRSA-N 402.494 -1.329 30 10 HAEE C#CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1539177987 CZQCEHXRDNSGIY-SWLSCSKDSA-N 402.498 -1.201 30 10 HAEE CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2333315934 WOSYVGNDRYBQCQ-LKKYSPDGSA-N 423.415 -3.681 30 10 HAEE C=CCN([C@H]1CCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1=O)[C@@H]1CCN(C)C1=O 1854158411 MEQRVMUKJXMNJS-OLZOCXBDSA-N 403.439 -1.456 30 10 HAEE C[C@H](/C=C/[C@]1(O)C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2069610439 STLXSEIODIBOIC-CIEHVBEHSA-N 402.440 -1.604 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CN(C(=O)C(C)(C)C)CCO2)CC1 1302923921 FFRQEUJBCHJDNZ-CQSZACIVSA-N 400.501 -1.128 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2ccc(S(N)(=O)=O)cc2)CC1 1650846387 UXLYLMYMXPTHBB-UHFFFAOYSA-N 414.509 -1.122 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)CC1 1478055636 UTJKJEHHPAKNPS-UKRRQHHQSA-N 423.499 -1.291 30 10 HAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300493014 QDXOFEKECYCXNP-STQMWFEESA-N 408.484 -1.056 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)cn2C)CC1 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PHYYADMVYQURSX-PLVOQXOHSA-N 423.487 -2.189 30 10 HAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2COC3(CCOCC3)O2)CC1 1564435841 QTPHYDGOSVZFGC-CQSZACIVSA-N 402.473 -1.297 30 10 HAEE C[C@@H](CS(N)(=O)=O)NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282331735 RGIYKIZBGUNZBS-VIFPVBQESA-N 408.311 -1.325 30 10 HAEE CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O 38467192 KSIPKXNIQOWMIC-RCWTZXSCSA-N 406.509 -2.445 30 10 HAEE N#C[C@]12CN(C(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)C[C@H]1CS(=O)(=O)C2 1472192224 VKUSEJXNRDJKSC-OQMKEHIESA-N 415.493 -1.581 30 10 HAEE C=C[C@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 56874670 VXNMHZVTDWLWRX-JZUPCCSTSA-N 422.471 -1.599 30 10 HAEE biogenic,in-vitro C[C@H](CS(N)(=O)=O)NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282347952 FOECMKUVOTWXPY-SECBINFHSA-N 408.311 -1.325 30 10 HAEE C=CCNC(=O)CN1CCN(C(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)CC1 463347990 FKWIKUQYHYGSER-DTDBQYNISA-N 404.467 -1.015 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1 1671158806 AQTCDXYPJWMEKW-UHFFFAOYSA-N 414.465 -1.095 30 10 HAEE C=C[C@@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 56874671 VXNMHZVTDWLWRX-XXVXCGOISA-N 422.471 -1.599 30 10 HAEE in-vitro CO[C@@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)C/N=C/N 255986538 LWBIYBQNQZILDR-DPLMWALYSA-N 416.523 -2.528 30 10 HAEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CC(S(N)(=O)=O)C2)n1 2282846796 OTOKZRCIARGZTE-UHFFFAOYSA-N 406.295 -1.619 30 10 HAEE C#CC1(O)CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1 1636813362 SMPXSVGNDCKCQH-CQSZACIVSA-N 400.478 -1.025 30 10 HAEE CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@H](O)[C@@H]4O 2085148228 JBDMZGKDLMGOFR-VBCHBBTDSA-N 410.419 -1.953 30 10 HAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1722382602 ASNJHPJJMHNEEE-QAPCUYQASA-N 423.495 -1.165 30 10 HAEE N#CCS(=O)(=O)N1CCC([C@@H]2CC(=O)N(C(=O)[C@@H]3CN4CCN3CC4)C2)CC1 1857010093 IWQKLBKHUNKMNH-CVEARBPZSA-N 409.512 -1.073 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)COC)CC1 1508086432 LHHZJMFCGUJZBT-CYBMUJFWSA-N 405.459 -1.174 30 10 HAEE C#CCN(C)CCCNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 1673203446 VTWXFOZWLKRHBD-UHFFFAOYSA-N 400.549 -1.239 30 10 HAEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@H]12)c1ccco1 1531853430 CLYVKQQKAYTLSV-XHDPSFHLSA-N 424.391 -1.172 30 10 HAEE N#C[C@]12CN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)C[C@H]1CS(=O)(=O)C2 1179651126 JGFFZCWDOFURHF-RVKKMQEKSA-N 410.496 -1.436 30 10 HAEE C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](N2[CH-]Nc3c(N)ncnc32)[C@H](O)[C@@H]1O 606302640 GCNCPYMJDNHCFH-TYYLHDHTSA-N 400.461 -2.093 30 10 HAEE N#Cc1ncccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 428235527 BTHCSSNVIBPXFW-UHFFFAOYSA-N 401.470 -1.163 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c[nH]2)CC1 1558072729 BETAEUFOBBRRHM-UHFFFAOYSA-N 403.486 -1.510 30 10 HAEE C=CCN(C[C@H]1CC(=O)N(C(=O)c2cc(=O)n(C)c(=O)n2C)C1)[C@H]1CCN(C)C1=O 1857226024 RWVSALJRRIRWQS-KGLIPLIRSA-N 417.466 -1.209 30 10 HAEE C#CCN(c1nnc(COCC)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1300504824 TYUZMSBNWLMJQW-CYBMUJFWSA-N 419.529 -1.010 30 10 HAEE O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14859274 QQGLQYQXUKHWPX-YTKHDDOLSA-N 409.438 -1.105 30 10 HAEE endogenous,in-man N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CCO1 1770746963 DGHKUKZEYMVODW-UONOGXRCSA-N 424.483 -1.232 30 10 HAEE N[C@H](C=O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)COS(=O)(=O)O 504727780 AJTWNMLJQJEQFC-DPYQTVNSSA-N 419.364 -3.931 30 10 HAEE COCCNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cn1 762447574 XWCVTNQKYRNYEI-OAHLLOKOSA-N 403.443 -1.217 30 10 HAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)CC1 1359292285 MBKXHTOXNIMOFA-NSHDSACASA-N 404.518 -1.241 30 10 HAEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705725495 DTGFLWYUZDYNJP-OLZOCXBDSA-N 408.484 -1.097 30 10 HAEE C[C@]12O[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@]4(O)C(=O)[C@@H](C(=O)c5c(O)cccc51)[C@H]2C[C@@H]34 256440622 PYRCRQHAOANZLZ-PILMEVMTSA-N 415.354 -1.045 30 10 HAEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@]12COCCN1C(=O)COC2 1557972738 BINIUZJKCQNUPT-FZKQIMNGSA-N 422.463 -1.031 30 10 HAEE C#CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705651782 HQHIUQUDYQPVSL-ZDUSSCGKSA-N 419.511 -1.070 30 10 HAEE CCS(=O)(=O)CCNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282867973 GVFJNYJTOKLUOE-UHFFFAOYSA-N 408.311 -1.173 30 10 HAEE N#C[C@]12CN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)C[C@H]1CS(=O)(=O)C2 1472192222 VKUSEJXNRDJKSC-BCUIYNNISA-N 415.493 -1.581 30 10 HAEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2(O)CC2)C1 1771363375 ZUMFKCUISIMFTK-QWHCGFSZSA-N 412.472 -1.135 30 10 HAEE C[C@@H](CNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)S(N)(=O)=O 2282313623 NRYHJPYTBHEINR-QMMMGPOBSA-N 409.299 -1.930 30 10 HAEE C#CCN(C(=O)[C@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C)[C@H]1CCS(=O)(=O)C1 2357891558 KGXRRAMYOGXTGB-REWJHTLYSA-N 402.469 -1.024 30 10 HAEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359297933 HGQKZMGALKZSHC-CYBMUJFWSA-N 413.442 -1.872 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CC2CCN(S(C)(=O)=O)CC2)CC1 1471450819 JROIQNZBNGDZSS-UHFFFAOYSA-N 406.530 -1.340 30 10 HAEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]12COCCN1C(=O)COC2 1302561653 KAMXEWDHLHDABZ-UGSOOPFHSA-N 422.463 -1.031 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CC)C(=O)N2CCOCC2)CC1 1312170319 VGKUZOOREMZOPZ-AWEZNQCLSA-N 401.489 -1.581 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)CC1 1478013088 GDERSVJNBWVXQS-CQSZACIVSA-N 423.499 -1.290 30 10 HAEE C=CCN(C[C@H]1CC(=O)N(C(=O)c2cn(C)c(=O)n(C)c2=O)C1)[C@@H]1CCN(C)C1=O 1857237013 RYTAWMJFNUUTPZ-UKRRQHHQSA-N 417.466 -1.209 30 10 HAEE C=C[C@H](CCCCC)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2040075361 VXNMHZVTDWLWRX-GKCRDBNXSA-N 422.471 -1.599 30 10 HAEE Cc1cc(S(=O)(=O)NC(C(N)=O)C(N)=O)sc1B1OC(C)(C)C(C)(C)O1 2282314854 GIAFBAQDCIVRFV-UHFFFAOYSA-N 403.291 -1.027 30 10 HAEE C[S@](=O)CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255259200 PHYYADMVYQURSX-RCINEFFZSA-N 423.487 -2.189 30 10 HAEE in-vitro C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1 1471450725 HZJOLEGXVXTBKD-SFHVURJKSA-N 419.463 -1.033 30 10 HAEE C=C[C@@H]1[C@H](CC(=O)OC)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2053635694 MPCHHOVJEMEKKG-ASRRLDLFSA-N 418.395 -1.802 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CC[C@H](C(=O)N(C)C)O2)CC1 1469588405 FPWSXMVEYTVQNJ-ZIAGYGMSSA-N 401.489 -1.583 30 10 HAEE C=C(C)COCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740793363 RHZZWAIKKLWOIU-ZIAGYGMSSA-N 417.470 -1.031 30 10 HAEE O=C(ON1C(=O)[C@H](S(=O)(=O)O)[C@@H](S(=O)(=O)O)C1=O)[C@@H](O)[C@@H](O)C(=O)O 2069524790 JAADVCUGXLIGFU-GJPGBQJBSA-N 407.287 -4.867 30 10 HAEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN4[C@@H](CNS4(=O)=O)C3)CC2)o1 1655681047 RNGCXKXRSAPBPJ-ZDUSSCGKSA-N 409.472 -1.663 30 10 HAEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(CNS(C)(=O)=O)CC2)c1=O 795679644 XVOVOOAZQKQPER-UHFFFAOYSA-N 413.500 -1.238 30 10 HAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1722365301 DBESCZZTQKUGOA-OLZOCXBDSA-N 408.484 -1.008 30 10 HAEE Cn1cc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c(=O)n(C)c1=O 1892160058 RXAGMJLEDYDJCL-NSHDSACASA-N 406.424 -1.022 30 10 HAEE C=C(C(=O)OC[C@@H]1O[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO 1076447953 MYWZGSROPRXVPM-PJSMXPCYSA-N 424.402 -1.497 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCc3nc(COC)nn3C2)CC1 1230164488 FTXWHTCDNZKUQW-ZDUSSCGKSA-N 411.488 -1.466 30 10 HAEE C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC 2053635696 MPCHHOVJEMEKKG-HRYAUATFSA-N 418.395 -1.802 30 10 HAEE N#CCS(=O)(=O)N1CCC([C@H]2CC(=O)N(C(=O)[C@H]3CN4CCN3CC4)C2)CC1 1857010096 IWQKLBKHUNKMNH-JKSUJKDBSA-N 409.512 -1.073 30 10 HAEE Cn1c(=O)c2c(nc(N3CCOCC3)n2CC/N=C\N2CCOCC2)n(C)c1=O 83295562 SUYUZMFOSUWODI-UYRXBGFRSA-N 405.459 -1.369 30 10 HAEE C=CCCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690507534 OWWDSHWNCYATNO-KBPBESRZSA-N 417.470 -1.031 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1 1297517749 ULLGOFRNRRANNV-UHFFFAOYSA-N 403.464 -1.194 30 10 HAEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1 1507723790 UVXKZFZCMSYBJK-OAHLLOKOSA-N 401.471 -1.157 30 10 HAEE C#CCNS(=O)(=O)c1cccc(C(=O)NC2CN(S(=O)(=O)N(C)C)C2)c1 1586605159 BKFSPBXMLSYNFP-UHFFFAOYSA-N 400.482 -1.182 30 10 HAEE C[S@](=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1086463266 PHYYADMVYQURSX-YVXAQYKYSA-N 423.487 -2.189 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCCCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1595545280 UPPZBQFYVQASBP-UONOGXRCSA-N 417.470 -1.031 30 10 HAEE O=C(CN1CCN(CC#CCN2CCN(CC(=O)NC3CC3)CC2)CC1)NC1CC1 472765160 DAZQMPFETNROOV-UHFFFAOYSA-N 416.570 -1.218 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCS(C)(=O)=O 1749668587 ANOYZSHQPGMDSX-LBPRGKRZSA-N 419.529 -1.037 30 10 HAEE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C 84669013 VZRXACBYBGKGNQ-GNDDPXJISA-N 404.368 -3.020 30 10 HAEE C=CCCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690507537 OWWDSHWNCYATNO-ZIAGYGMSSA-N 417.470 -1.031 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NC)n(C)c2)CC1 1663863977 MFMJNDCNBKAREP-UHFFFAOYSA-N 403.486 -1.841 30 10 HAEE CN1C(=O)/C(=N\[C@@H]2C(=O)N(C)C(=O)N(CC(=O)O)C2=O)C(=O)N(CC(=O)O)C1=O 111444265 PLNXXHPIACXIGG-ADGUBKQUSA-N 411.283 -3.194 30 10 HAEE C[C@@H](CS(N)(=O)=O)NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282833166 GFZNXWAKHCTFPC-VIFPVBQESA-N 408.311 -1.325 30 10 HAEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H](S(=O)(=O)N(C)C)C2)c1=O 795659401 UYCQZNFGBGQTHI-AWEZNQCLSA-N 413.500 -1.143 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 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C=CCn1c([C@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1749626036 JPNOGGFSSWPODY-GFCCVEGCSA-N 415.458 -1.118 30 10 HAEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1 1760195035 VLOJSKUUZYQASL-CQSZACIVSA-N 408.484 -1.180 30 10 HAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2cncn2)CC1 1748978952 UTZLJDFRRCRLDS-AWEZNQCLSA-N 407.504 -1.065 30 10 HAEE N#C[C@H]1CN(C(=O)C(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)CCN1C1CC1 762444223 DQWIAMINJKYNPP-INIZCTEOSA-N 415.454 -1.121 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(C3CCOCC3)C2=O)CC1 1253802008 AIRLHAYYEVEESL-OAHLLOKOSA-N 413.500 -1.439 30 10 HAEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286787175 QIFAZINWLKHMPR-LBPRGKRZSA-N 411.426 -1.816 30 10 HAEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1507643299 TUPCLWGLDQXNHX-STQMWFEESA-N 421.483 -1.051 30 10 HAEE C#CCNS(=O)(=O)N1CCN(CC(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 1654022185 LBHUDAGPENPKTH-UHFFFAOYSA-N 421.545 -2.388 30 10 HAEE 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Cn1c(C(=O)N2CCN([C@H]3CCN(CCCC#N)C3)CC2=O)cc(=O)n(C)c1=O 1857138236 CZBFTFZTCUVNOQ-AWEZNQCLSA-N 402.455 -1.254 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(CS(N)(=O)=O)cc2)CC1 1471451483 UFEBSXRXNYHMOA-UHFFFAOYSA-N 400.482 -1.300 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](CNC(C)=O)C1 1301497730 BPJFYMRZAZFEAM-KGLIPLIRSA-N 405.459 -1.127 30 10 HAEE C#CCNS(=O)(=O)N1CCN(Cc2cnc(CC)n2S(=O)(=O)N(C)C)CC1 1660574252 GNQOHKYSVBMQPY-UHFFFAOYSA-N 418.545 -1.315 30 10 HAEE N[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@@H](O)COS(=O)(=O)O 256010577 XECORLGNFRZQKY-PUHQRAHWSA-N 417.345 -4.514 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OCc2ccccc2)CC1 1632966670 URMUTTVALFDEHQ-INIZCTEOSA-N 424.479 -1.115 30 10 HAEE C=CCn1cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)nn1 1543261197 SGIRGZYFXBTJKG-LBPRGKRZSA-N 403.486 -1.261 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnn([C@H]3CCOC3)c2)CC1 1663863486 FYPJKZYTVPSRBZ-ZDUSSCGKSA-N 403.486 -1.382 30 10 HAEE C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@H]21 2053487593 XNFZJASXPNFCQW-OTKUOGAHSA-N 424.446 -1.218 30 10 HAEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1300430119 HOFRIADTRPTFJM-LBPRGKRZSA-N 404.518 -1.007 30 10 HAEE O=C(CCN/C(O)=C1/N=CC=CC1=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1 1322232974 GJJBTSJGYHZZTO-JGWKNBOWSA-N 405.455 -1.048 30 10 HAEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(S(C)(=O)=O)CC1 1359291232 IWBBEWXZZDXTLP-UHFFFAOYSA-N 413.504 -1.200 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690670887 LLMJPJWPGIRNGU-OLZOCXBDSA-N 403.443 -1.769 30 10 HAEE C#CCn1ccc(CN(CCOC)CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)n1 1256204886 IILMKVIEPJQODG-HNNXBMFYSA-N 411.484 -1.022 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(=O)n(-c3nc(C)cc(C)n3)[nH]2)CC1 1644281600 HVNCQUHRDIWJIZ-UHFFFAOYSA-N 419.467 -1.202 30 10 HAEE CCS(=O)(=O)N(C)NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2365258165 FTNRVYJKZDPZFI-UHFFFAOYSA-N 409.299 -1.411 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)N2C(=O)NC3(CCCC3)C2=O)CC1 1455114577 FCDYVNPOAOFVLW-ZDUSSCGKSA-N 411.484 -1.149 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2COC3(CCOCC3)O2)CC1 1564435840 QTPHYDGOSVZFGC-AWEZNQCLSA-N 402.473 -1.297 30 10 HAEE CNS(=O)(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 582194659 UODDBALMEINNTB-UHFFFAOYSA-N 401.470 -1.555 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)CC1 1471450728 IEIBZOHSVYNNPZ-GFCCVEGCSA-N 418.501 -2.301 30 10 HAEE C#CCNC(=O)CN1CCN(S(=O)(=O)CC2CCN(S(C)(=O)=O)CC2)CC1 795093415 NOLOONZVHJOYEL-UHFFFAOYSA-N 420.557 -1.645 30 10 HAEE C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@]23COCCN2C(=O)COC3)cc1 1632291627 AJNISMFQVVFXBD-SFHVURJKSA-N 407.448 -1.044 30 10 HAEE CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O 3869303 XQYALQVLCNHCFT-CBAPKCEASA-N 402.362 -1.512 30 10 HAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnc(C)c(C(=O)OC)c2)CC1 1213522283 PHCBAJBHLLQLLF-UHFFFAOYSA-N 416.481 -1.049 30 10 HAEE C#CCN(C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1352905305 OPXDHYHDASVZIU-OLZOCXBDSA-N 415.493 -1.199 30 10 HAEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705725494 DTGFLWYUZDYNJP-CHWSQXEVSA-N 408.484 -1.097 30 10 HAEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCNS(C)(=O)=O)CC1 1722436439 GLUTZOYETCKBCD-AWEZNQCLSA-N 409.516 -1.076 30 10 HAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1300465882 RRJQPJGFJPPDMV-WMLDXEAASA-N 412.516 -1.253 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)CCOc2ccc(S(N)(=O)=O)cc2)CC1 1449064352 WASCXGAQEUDSAD-UHFFFAOYSA-N 408.480 -1.004 30 10 HAEE CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@H](O)[C@H]4O 2085148227 JBDMZGKDLMGOFR-JZDPUDBESA-N 410.419 -1.953 30 10 HAEE NC[C@@](O)(NCC(=O)O)C(=O)/C=C/C=C/CCC(=O)[C@](O)(CN)NCC(=O)O 33984667 GYVCVFFEXLFTBT-OOWNQNIZSA-N 402.404 -3.340 30 10 HAEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@@H]12)c1ccco1 1531853429 CLYVKQQKAYTLSV-NHYWBVRUSA-N 424.391 -1.172 30 10 HAEE C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@]1(O)NC2=O 44123620 YYGLCPHONATYBU-UDTPNQRGSA-N 406.391 -1.437 30 10 HAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1300537227 BHALCYAEJOOMTB-OAHLLOKOSA-N 418.483 -1.139 30 10 HAEE N#CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1616197861 FOKSAEIISGOVLB-UHFFFAOYSA-N 408.484 -1.136 30 10 HAEE N[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@H](O)COS(=O)(=O)O 100657667 XECORLGNFRZQKY-USVDFJDLSA-N 417.345 -4.514 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@]2(OC)CCS(=O)(=O)C2)CC1 1313320428 XBLJFOFOEGQQLY-AWEZNQCLSA-N 408.502 -2.015 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 1297520005 IZIPIGZPYRLMIH-OAHLLOKOSA-N 421.498 -1.042 30 10 HAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C[C@H]3CCCS3(=O)=O)CC2)C1=O 1634783227 YICLVKYGICQLEW-CYBMUJFWSA-N 412.468 -1.315 30 10 HAEE C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@]14O 2085148353 UCUWZJWAQQRCOR-OQVSEBEOSA-N 408.403 -1.828 30 10 HAEE O=C1C=CC(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=C1 140493589 DNVOIKAHGQQSAD-YNEHKIRRSA-N 414.263 -1.614 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2nnc3c(=O)n(C)ccn23)CC1 1251106997 ZKKDYAQCBANURM-UHFFFAOYSA-N 422.471 -2.235 30 10 HAEE O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCN(CC(=O)N2CCOCC2)CC1 1319349057 ZORYQTFBWGUVLU-ZCXUNETKSA-N 420.470 -1.301 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(S(N)(=O)=O)c2)CC1 1650846408 VTBXGGKTGYKNHF-UHFFFAOYSA-N 404.445 -1.302 30 10 HAEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=c1nc(CN)[nH]s1 2282869101 XJLWNZMZUSLPHT-UHFFFAOYSA-N 401.283 -1.353 30 10 HAEE C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(=O)[C@@H](C(=O)c5c(O)cccc51)[C@@H]2C[C@H]43 103588838 PYRCRQHAOANZLZ-SBVPAUPYSA-N 415.354 -1.045 30 10 HAEE in-vitro C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1749670561 VABYBUUGOBGIKZ-QWHCGFSZSA-N 423.499 -1.304 30 10 HAEE O=S(=O)(O)ON=C(Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255261391 QQGLQYQXUKHWPX-LPUQOGTASA-N 409.438 -1.105 30 10 HAEE in-vitro O=C(/C=C/c1cnc[nH]1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O 725392703 WHCNNPKBORDUEU-VKMIVLKZSA-N 401.379 -1.506 30 10 HAEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300493006 QDXOFEKECYCXNP-CHWSQXEVSA-N 408.484 -1.056 30 10 HAEE Nc1ccn([C@@H](C=O)O[C@@H](C=O)CO[P@@](=O)(O)OP(=O)(O)O)c(=O)n1 111457272 XKNZZWKZFGFISK-POYBYMJQSA-N 401.161 -1.667 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H](C(=O)OC)C2=O)CC1 1175523078 PLZYGSWUQLHXNF-CYBMUJFWSA-N 400.457 -1.990 30 10 HAEE C=C1CCO[C@@]2([C@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O 504102167 YYGLCPHONATYBU-ZWQIFLOQSA-N 406.391 -1.437 30 10 HAEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1 1507723789 UVXKZFZCMSYBJK-HNNXBMFYSA-N 401.471 -1.157 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccnc2)CC1 1558075610 YRQNASIXOYCSCP-UHFFFAOYSA-N 401.470 -2.028 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC)nc2)CC1 1152968060 XUMFZGJKUVNNOJ-UHFFFAOYSA-N 401.470 -1.785 30 10 HAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1722365304 DBESCZZTQKUGOA-STQMWFEESA-N 408.484 -1.008 30 10 HAEE C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)O 257486036 MQLSOVRLZHTATK-RKHWRNNISA-N 404.368 -1.891 30 10 HAEE O=C(CCN/C(O)=C1\N=CC=CC1=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1 1322232971 GJJBTSJGYHZZTO-HLAUDOPJSA-N 405.455 -1.048 30 10 HAEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1507680139 YGOSBVKPCJKMGK-SWLSCSKDSA-N 419.529 -1.103 30 10 HAEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1760464392 GRFDQJXZQGDYQH-GFCCVEGCSA-N 422.533 -1.218 30 10 HAEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1C[C@]1(O)CCS(=O)(=O)C1 1705627859 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C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(C)C)CC1 1301498120 JLXRCDBVULNQTH-CQSZACIVSA-N 418.502 -1.258 30 10 HAEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1760163610 XNUCFEGICQJQAU-SMDDNHRTSA-N 405.502 -1.493 30 10 HAEE C=CCN(C[C@@H]1CC(=O)N(C(=O)c2cc(=O)n(C)c(=O)n2C)C1)[C@H]1CCN(C)C1=O 1857226023 RWVSALJRRIRWQS-KBPBESRZSA-N 417.466 -1.209 30 10 HAEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301505792 AYWFTBVZDNDNKS-OAHLLOKOSA-N 424.465 -1.287 30 10 HAEE CC(=O)N[C@H](C=O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@@H]1O)[C@@H](O)[C@@H](O)CO 263636090 CJWXCNXHAIFFMH-BCELSAAYSA-N 408.404 -4.239 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)cc(C(N)=O)c2)CC1 1665178510 AOOXUTHMYILZOO-UHFFFAOYSA-N 400.482 -1.132 30 10 HAEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2(O)CC2)C1 1771363376 ZUMFKCUISIMFTK-STQMWFEESA-N 412.472 -1.135 30 10 HAEE C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@]14O 257524335 QPHFGJSVJHRLFM-BVMIDGCCSA-N 410.419 -2.036 30 10 HAEE biogenic C=C(CCC(=O)OC)C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 1293907331 ZKTORKSKEMGKPX-AWEZNQCLSA-N 401.485 -1.057 30 10 HAEE C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705725497 DTGFLWYUZDYNJP-STQMWFEESA-N 408.484 -1.097 30 10 HAEE CC1(C)C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)C2=C1SCC(=O)N2 2037855403 AKXSDYSKIVXIJA-WXIYBCESSA-N 401.437 -1.587 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2csnc2C(=O)OC)CC1 1665751621 ZDKRQLCMMZCUML-UHFFFAOYSA-N 408.483 -1.296 30 10 HAEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1705907249 FPGMGHCWSXJLQO-ZDUSSCGKSA-N 402.459 -1.084 30 10 HAEE C=CCNC(=O)Cn1c(-c2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359298404 YOBFOAOERJIQKX-CQSZACIVSA-N 410.438 -1.211 30 10 HAEE C#CCN(c1nnc(C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1748805359 QLTNOGOVIIYXDQ-DZGCQCFKSA-N 402.498 -1.237 30 10 HAEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1760464393 GRFDQJXZQGDYQH-LBPRGKRZSA-N 422.533 -1.218 30 10 HAEE CN(C1CS(=O)(=O)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282847387 YGSMRZOVEBMHIT-UHFFFAOYSA-N 406.295 -1.468 30 10 HAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1286410033 QVGSBYCYZCTWNF-CQSZACIVSA-N 418.483 -1.139 30 10 HAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@@H]1C 1359292355 NTZJVLNQQOTNDG-RYUDHWBXSA-N 413.504 -1.143 30 10 HAEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@]12COCCN1C(=O)COC2 1557972737 BINIUZJKCQNUPT-ACJLOTCBSA-N 422.463 -1.031 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnn([C@@H]3CCOC3)c2)CC1 1663863483 FYPJKZYTVPSRBZ-CYBMUJFWSA-N 403.486 -1.382 30 10 HAEE C=CCNC(=O)Cn1c(C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1690660362 GBICWILOYJMPTO-UHFFFAOYSA-N 405.459 -1.604 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1 1302921654 OIAODTLFVBYGKL-UHFFFAOYSA-N 414.509 -1.033 30 10 HAEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 729672639 ZIEVYMQUTMOAQM-UHFFFAOYSA-N 408.443 -1.176 30 10 HAEE C[S@@+](CC[C@@](C)(N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 31474594 DLGWCGJLTGONLY-RGFSEUAYSA-O 413.480 -1.532 30 10 HAEE N#C[C@]12CN(C(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)C[C@H]1CS(=O)(=O)C2 1472192223 VKUSEJXNRDJKSC-LMOYCYGVSA-N 415.493 -1.581 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)CC1 1478055629 UTJKJEHHPAKNPS-DZGCQCFKSA-N 423.499 -1.291 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 1663863819 JJPNJMDJSHNWHE-UHFFFAOYSA-N 408.502 -1.845 30 10 HAEE C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@@]14O 257524336 QPHFGJSVJHRLFM-HOAHUXRASA-N 410.419 -2.036 30 10 HAEE biogenic CN1C(=O)/C(=N\[C@H]2C(=O)N(C)C(=O)N(CC(=O)O)C2=O)C(=O)N(CC(=O)O)C1=O 111444260 PLNXXHPIACXIGG-XGZFIBNXSA-N 411.283 -3.194 30 10 HAEE C[S@](=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 255994366 PHYYADMVYQURSX-IXVHOSCISA-N 423.487 -2.189 30 10 HAEE endogenous,in-man C=CCNC(=O)CN1CCN(C(=O)NCCNS(=O)(=O)c2cccnc2)CC1 448520649 KWCINWICAKRULP-UHFFFAOYSA-N 410.500 -1.011 30 10 HAEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CC2)CC1 1588837560 YHSBYBBEIGGCEU-HNNXBMFYSA-N 424.527 -1.109 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CO)NC(=O)c2ccc(F)cc2)CC1 1636479763 GOIPGUXBYRGEKV-HNNXBMFYSA-N 412.443 -1.472 30 10 HAEE C=CCOC[C@@H](O)Cn1c(N2CCN(CCO)CC2)nc2c1c(O)nc(=O)n2C 606629776 FNAKUVLUJKKUAP-ZDUSSCGKSA-N 408.459 -1.487 30 10 HAEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1csc(N)n1 26249464 FHYWAOQGXIZAAF-RWFJUVPESA-N 413.437 -1.193 30 10 HAEE in-vitro C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccn(CCN3CCNC3=O)n2)CC1 1664799367 CKARZSHTMQUSPT-UHFFFAOYSA-N 424.487 -1.475 30 10 HAEE CN(CCS(N)(=O)=O)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282846226 GPOARVSMUAKLDZ-UHFFFAOYSA-N 408.311 -1.372 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 1223606749 SAAAAWKJCVSEIX-UHFFFAOYSA-N 407.518 -1.795 30 10 HAEE CNC(=O)c1ccccc1C#CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 96348721 CVBCJFHUOPCRHC-UHFFFAOYSA-N 408.418 -1.039 30 10 HAEE N#Cc1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 742174766 JZJHJMVUEWDYDO-UHFFFAOYSA-N 415.497 -1.095 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)CC1 1675788744 QUDCXIUYBJMAIZ-ZDUSSCGKSA-N 407.518 -1.795 30 10 HAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300493009 QDXOFEKECYCXNP-OLZOCXBDSA-N 408.484 -1.056 30 10 HAEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1722639561 APSURUJGFNIHAU-LBPRGKRZSA-N 422.533 -1.218 30 10 HAEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)COC2 1132364263 DCIKRDBXZNMTGN-KRWDZBQOSA-N 408.436 -1.531 30 10 HAEE O=C1C=CC=N/C1=C(/O)NCCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1 1318912591 SFWSPIOOXIGQBW-VHEBQXMUSA-N 405.455 -1.094 30 10 HAEE O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5742768 QQGLQYQXUKHWPX-UERZXRJKSA-N 409.438 -1.105 30 10 HAEE in-man C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)CC1 1227968589 ZVTUOGSNKKSXQW-HNNXBMFYSA-N 414.532 -1.631 30 10 HAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)C1=O 1624058199 YEMCHRASZOBFED-JTQLQIEISA-N 401.397 -1.848 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CC1 1471451436 SLHMIJHYSLUGIM-UHFFFAOYSA-N 406.424 -1.741 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N2CCC(C(=O)OC)CC2)CC1 1309801429 KFZLBSBQKZNZIT-UHFFFAOYSA-N 408.502 -1.799 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)nc2)CC1 1588199014 FLHRYGDHICHZRM-UHFFFAOYSA-N 401.470 -1.322 30 10 HAEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1587807790 IUQDXZMDWCWXNS-STQMWFEESA-N 423.499 -1.551 30 10 HAEE CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOC[C@@H]2CNS(C)(=O)=O)CC1 1655234439 ISRSERTXGONRFK-JKSUJKDBSA-N 401.533 -1.071 30 10 HAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC=C 1760205742 IRRUYPFLCSKORG-HNNXBMFYSA-N 420.495 -1.014 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(=O)N(C)OCC(F)(F)F)CC1 1479005275 OFNUSEPWCXQIKC-UHFFFAOYSA-N 415.394 -1.267 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cncc(C(=O)OC)c2)CC1 1663863338 CKTUFGOEWRBRHH-UHFFFAOYSA-N 402.454 -1.358 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(C)C)CC1 1301498117 JLXRCDBVULNQTH-AWEZNQCLSA-N 418.502 -1.258 30 10 HAEE O=S(=O)(O)ON=C(Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 255997541 QQGLQYQXUKHWPX-WJUUCBRBSA-N 409.438 -1.105 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OCC)n(C)c2)CC1 1663864578 ZCPXFEHGMXZNSB-UHFFFAOYSA-N 418.497 -1.024 30 10 HAEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301505783 AYWFTBVZDNDNKS-HNNXBMFYSA-N 424.465 -1.287 30 10 HAEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2nnn(C)n2)CC1 1359044709 MNHVOCPHXXXAER-CYBMUJFWSA-N 412.458 -1.233 30 10 HAEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1587807789 IUQDXZMDWCWXNS-QWHCGFSZSA-N 423.499 -1.551 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NCC)CC1 1540869329 JKWFSAZWPFPHLZ-CQSZACIVSA-N 418.502 -1.211 30 10 HAEE CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CN(c2nccnc2C#N)C1 1891762041 KFUPKVSXFPDBOI-UHFFFAOYSA-N 409.410 -1.557 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CS(=O)(=O)C[C@H]2C(F)(F)F)CC1 1152973727 MQHCVBHSSKFRML-GHMZBOCLSA-N 417.431 -1.179 30 10 HAEE CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](/N=C(/C)O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O 148813596 JHPFQHGUNGJQIZ-TXWUDHNRSA-N 408.404 -3.588 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CC1 1475620985 WCNZIBDSRTVEQS-UHFFFAOYSA-N 416.547 -2.317 30 10 HAEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H](S(=O)(=O)N(C)C)C2)c1=O 795659408 UYCQZNFGBGQTHI-CQSZACIVSA-N 413.500 -1.143 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cn(CC(OCC)OCC)nn2)CC1 1152967558 LJNQRJKGHVAMRK-UHFFFAOYSA-N 414.488 -1.097 30 10 HAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1539266096 LVCPVHJKQKCPHD-OAHLLOKOSA-N 418.483 -1.025 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1 1175515046 PQJGVMCABUXIHL-UHFFFAOYSA-N 411.484 -1.147 30 10 HAEE C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O 2069666921 IQWFMLIFUZTUPY-WURMDRQBSA-N 416.379 -1.906 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2OCC(=O)N(CC)[C@@H]2c2ccnn2C)CC1 1634876059 BAWZQNHRSUHWQT-MOPGFXCFSA-N 416.482 -1.398 30 10 HAEE C[S@](=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1086463265 PHYYADMVYQURSX-YCYUDMERSA-N 423.487 -2.189 30 10 HAEE C=CCNC(=O)Cn1c(CC2CC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1722701674 ZLHYJKWOIDHYMH-UHFFFAOYSA-N 414.474 -1.132 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2nc(O)c3cnn(C)c3n2)CC1 1302921913 YOBDSBMADRDTBY-UHFFFAOYSA-N 407.456 -1.387 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690670886 LLMJPJWPGIRNGU-CHWSQXEVSA-N 403.443 -1.769 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)CC1 1684234203 URVKHMHXZNNMMO-NSHDSACASA-N 411.406 -1.056 30 10 HAEE CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@H](O)[C@@H]4O 2085148225 JBDMZGKDLMGOFR-DRVBXLFFSA-N 410.419 -1.953 30 10 HAEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@H]2CNS(C)(=O)=O)c1 1150443029 FMKDLGHCBJIANX-CQSZACIVSA-N 415.493 -1.012 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286788587 ZDUHTKVRHHWFQX-KGLIPLIRSA-N 417.470 -1.379 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1 1455114219 BQUGQSYLNFMIMM-UHFFFAOYSA-N 405.436 -1.406 30 10 HAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC 1722383917 LQRYCTYOXWGMCQ-AWEZNQCLSA-N 408.484 -1.180 30 10 HAEE CC1(C)OB(c2c[nH]nc2C(=O)N=c2[nH]nc(S(N)(=O)=O)s2)OC1(C)C 2282597237 FUYRMSXJNRCFAS-UHFFFAOYSA-N 400.251 -1.118 30 10 HAEE C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@]23COCCN2C(=O)COC3)c1 1587489752 SGLMDWDNTLXHDZ-GOSISDBHSA-N 407.448 -1.044 30 10 HAEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286785718 QQESFRQXPNAALV-CYBMUJFWSA-N 412.454 -1.267 30 10 HAEE C#CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1539177986 CZQCEHXRDNSGIY-IUODEOHRSA-N 402.498 -1.201 30 10 HAEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)C1 1286820654 OSKWJKFQNICTCP-LBPRGKRZSA-N 417.513 -1.283 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1 1650846236 OLPCUFMQYXBKCJ-UHFFFAOYSA-N 408.436 -1.243 30 10 HAEE CN(C)S(=O)(=O)N1CC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 1131993563 AFBGKJLGDQDPFP-UHFFFAOYSA-N 401.470 -1.668 30 10 HAEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)COC2 1171787792 KYDNNHDZWJFLTA-SFHVURJKSA-N 422.463 -1.141 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(=O)n(-c3cnn(C)c3)c2)CC1 1650845982 DLTNJCWYKUDFLG-UHFFFAOYSA-N 404.452 -1.204 30 10 HAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCOC2)CC1 1507721335 IZYBWWZRGNAYEJ-YOEHRIQHSA-N 412.516 -1.205 30 10 HAEE 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C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC[C@H](C(=O)N(C)C)O2)CC1 1469588403 FPWSXMVEYTVQNJ-UONOGXRCSA-N 401.489 -1.583 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@]2(OC(C)C)CCOC2)CC1 1475622116 CULATINCTXQQIY-HNNXBMFYSA-N 409.530 -1.015 30 10 HAEE C#CCN1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 1685264521 JFSUOFBXOJYDJS-KRWDZBQOSA-N 412.560 -1.097 30 10 HAEE C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(=N)[nH]3)[C@@H]2[S@@](=O)C1 2333240228 DCYIMCVRWITTJO-VZIFFYLWSA-N 411.421 -1.326 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)CC1 1227968590 ZVTUOGSNKKSXQW-OAHLLOKOSA-N 414.532 -1.631 30 10 HAEE C#CCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)[C@@H]1CCS(=O)(=O)C1 1251653318 GKWVPVCJXGXGBJ-MGPQQGTHSA-N 402.494 -1.329 30 10 HAEE C#CCN=c1nc(N2CC[C@@]3(CNC(=O)C3)C2)[nH]c(N2CC[C@@]3(CNC(=O)C3)C2)n1 804674488 RIKYVEHYTGMCOH-WOJBJXKFSA-N 410.482 -1.229 30 10 HAEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1C=CS(=O)(=O)C1 2282868067 IDCBPOJUPWFXIN-SECBINFHSA-N 404.279 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402.498 -1.237 30 10 HAEE C=CCN(C[C@@H]1CC(=O)N(C(=O)c2cc(=O)n(C)c(=O)n2C)C1)[C@@H]1CCN(C)C1=O 1857226025 RWVSALJRRIRWQS-UONOGXRCSA-N 417.466 -1.209 30 10 HAEE C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@@]14O 257524337 QPHFGJSVJHRLFM-UAXCDYNSSA-N 410.419 -2.036 30 10 HAEE biogenic C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)CC1 1175515367 YYLHXFKCHQKKMV-GBOPCIDUSA-N 410.452 -2.239 30 10 HAEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@@H]1CCS1(=O)=O 2282317227 NXWOOUAWGCSBOQ-VIFPVBQESA-N 406.295 -1.420 30 10 HAEE C=CCN(C[C@H]1CC(=O)N(C(=O)c2cc(=O)n(C)c(=O)n2C)C1)[C@@H]1CCN(C)C1=O 1857226026 RWVSALJRRIRWQS-ZIAGYGMSSA-N 417.466 -1.209 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)N2C(=O)NC3(CCCC3)C2=O)CC1 1455114576 FCDYVNPOAOFVLW-CYBMUJFWSA-N 411.484 -1.149 30 10 HAEE CO[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 48546897 HTORNNDBVPHRLU-DRXUAVOGSA-N 416.452 -1.002 30 10 HAEE N[C@H](C=O)[C@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O)[C@@H](O)COS(=O)(=O)O 256010575 XECORLGNFRZQKY-AHBBWCPWSA-N 417.345 -4.514 30 10 HAEE O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1086463270 QQGLQYQXUKHWPX-MXCNPJATSA-N 409.438 -1.105 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC[C@@H](C(=O)N(C)C)O2)CC1 1469588394 FPWSXMVEYTVQNJ-KBPBESRZSA-N 401.489 -1.583 30 10 HAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC(=O)N2)CC1 1588741678 GTOFWOBYXBNBLL-UONOGXRCSA-N 409.516 -1.078 30 10 HAEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CCO1 1770746964 DGHKUKZEYMVODW-ZIAGYGMSSA-N 424.483 -1.232 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1 1622498303 DQJQRYCEOBGBJX-UHFFFAOYSA-N 400.482 -1.132 30 10 HAEE COC[C@@H](C(N)=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 550198818 LWVIJDXQMNXRBE-HNNXBMFYSA-N 423.495 -1.177 30 10 HAEE C=CCNC(=O)CN1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2C)CC1 519012588 RUSGAGQQSZRKOC-UHFFFAOYSA-N 402.455 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402.517 -1.175 30 10 HAEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)NC 1740649689 ZUUXPKTTXJIPCN-ZDUSSCGKSA-N 416.529 -1.100 30 10 HAEE N#C[C@]12CN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)C[C@H]1CS(=O)(=O)C2 1472192225 VKUSEJXNRDJKSC-WFGGJUAMSA-N 415.493 -1.581 30 10 HAEE C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@]14O 257524338 QPHFGJSVJHRLFM-VMUZJMIDSA-N 410.419 -2.036 30 10 HAEE biogenic Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCNS(C)(=O)=O 2282854697 VCKNVTRAOROZCZ-UHFFFAOYSA-N 408.311 -1.453 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(OCC(N)=O)c2)CC1 1564205628 LSILZQODARFSFO-UHFFFAOYSA-N 409.468 -1.155 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)CNc2ccc(S(N)(=O)=O)cc2F)CC1 1634876124 DJRIYENGFUBAJX-UHFFFAOYSA-N 411.459 -1.221 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(OC)c(-n3cnnn3)c2)CC1 1558072802 DQLRCAZSZHFIRF-UHFFFAOYSA-N 405.440 -1.104 30 10 HAEE CC(C)(C)OC(=O)[C@H]1CS(=O)(=O)CCN1S(=O)(=O)N1CCO[C@@H](C#N)C1 1655621723 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OXVWUERAADVZCM-LLVKDONJSA-N 401.466 -1.267 30 10 HAEE C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(=N)[nH]3)[C@H]2[S@@](=O)C1 2333240226 DCYIMCVRWITTJO-NDAWGUHJSA-N 411.421 -1.326 30 10 HAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOCC1 1301500808 PPHUIQTXNNQVLC-ZDUSSCGKSA-N 414.488 -1.250 30 10 HAEE CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)CC1 443522081 OQQGDFREQRAPPR-UHFFFAOYSA-N 414.513 -1.103 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cn(CC(=O)OC(C)(C)C)nn2)CC1 1455114613 GMQLEDLPJVVQMH-UHFFFAOYSA-N 412.472 -1.155 30 10 HAEE C#CCN=c1nc(N2CCN(CCCO)CC2)[nH]c(N2CCN(CCCO)CC2)n1 804399457 SLJGXOKETICKHB-UHFFFAOYSA-N 418.546 -1.653 30 10 HAEE C=CCCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690507535 OWWDSHWNCYATNO-KGLIPLIRSA-N 417.470 -1.031 30 10 HAEE C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 85645430 MQLSOVRLZHTATK-IGSLVEBWSA-N 404.368 -1.891 30 10 HAEE biogenic,in-vitro C#CCn1ccc(CN(CCOC)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n1 788819922 OTLNIWMQPNRTGI-UHFFFAOYSA-N 413.438 -1.061 30 10 HAEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1760163607 XNUCFEGICQJQAU-BXUZGUMPSA-N 405.502 -1.493 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)CC1 1632966671 URMUTTVALFDEHQ-MRXNPFEDSA-N 424.479 -1.115 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)CC1 1643372315 GMSKMKVFEBCGTF-OLZOCXBDSA-N 404.489 -1.128 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)nc2)CC1 1671159475 VTSJWTUUWCBFCG-UHFFFAOYSA-N 422.510 -1.741 30 10 HAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1748857790 DVKHZKBTQOSHSB-AWEZNQCLSA-N 408.484 -1.228 30 10 HAEE CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2333315936 WOSYVGNDRYBQCQ-QOYWRZLESA-N 423.415 -3.681 30 10 HAEE C=CCN1C(=O)C(=O)N(CC(=O)N2[C@H]3CC[C@H]2[C@@H](C(=O)OC)[C@@H]3C(=O)OC)C1=O 439907253 FCOHZBOWPSFTCK-YRRQLQLVSA-N 407.379 -1.085 30 10 HAEE C[C@H](C(=O)NC1(C#N)CCC1)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 1657624978 BEFVUCPLKZVNCA-HUUCEWRRSA-N 411.528 -1.142 30 10 HAEE COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@]3(C)O[C@H]3[C@@H](O)[C@@]12O 1903860588 XZVXEPPPQBLGMQ-KZASYURASA-N 420.367 -3.905 30 10 HAEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCNS(C)(=O)=O 2282306082 IIQMLODONLNPJC-UHFFFAOYSA-N 409.299 -2.058 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1 1681082387 HMKYXIKZZRTFCS-UHFFFAOYSA-N 421.545 -1.547 30 10 HAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCC=C)CC1 1359028813 FJCGZJUWNPWBCC-CQSZACIVSA-N 409.516 -1.054 30 10 HAEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCCN(C(=O)c2cn(C)c(=O)n(C)c2=O)C1=O 1856728203 CDVUVAUKWHRJCI-GJZGRUSLSA-N 417.466 -1.066 30 10 HAEE C#CCN=c1nc(N2CCN(CCO)[C@H](C)C2)[nH]c(N2CCN(CCO)[C@H](C)C2)n1 804625261 IVQAZWHKOZTFDX-IAGOWNOFSA-N 418.546 -1.656 30 10 HAEE OC[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O 2081181406 OTJXNTRDJTXRJN-WVYBCTLKSA-N 402.418 -4.443 30 10 HAEE NC(N)=NCCC[C@H](N)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 256006244 VENMDXUVHSKEIN-IVZWLZJFSA-N 417.471 -4.533 30 10 HAEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CCOC)C(=O)C1 1540873796 KDMWALFZVMCWDQ-UHFFFAOYSA-N 419.486 -1.002 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCC(=O)NCCC(=O)OC)CC1 1684463964 ZQLIYINSRADUEY-UHFFFAOYSA-N 403.461 -2.149 30 10 HAEE C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@H]21 2053487594 XNFZJASXPNFCQW-PMIYNRDGSA-N 424.446 -1.218 30 10 HAEE C[C@H](CS(N)(=O)=O)NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282305793 DGWRIEUPQUUTLS-MRVPVSSYSA-N 409.299 -1.930 30 10 HAEE C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(C)=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O 136641205 QPHFGJSVJHRLFM-KKSWBDSZSA-N 410.419 -2.036 30 10 HAEE N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1 507544059 KHPSCTOUBDGYLB-UHFFFAOYSA-N 401.470 -1.163 30 10 HAEE CCS(=O)(=O)N1CCN(CC#CCN2CCN(S(=O)(=O)CC)CC2)CC1 581716901 GXEPXFPMDCKIDV-UHFFFAOYSA-N 406.574 -1.076 30 10 HAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1 1213522855 UBIIHAIYUUONGC-UHFFFAOYSA-N 411.469 -1.564 30 10 HAEE CCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 67912090 IBSNNVHJJNLMJW-BMVMOQKNSA-N 424.487 -1.373 30 10 HAEE biogenic C=C[C@H]1[C@H](CC(=O)OC)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2053635697 MPCHHOVJEMEKKG-PXPVHODJSA-N 418.395 -1.802 30 10 HAEE C#CCNS(=O)(=O)c1ccc(C(=O)NC2CCN(S(N)(=O)=O)CC2)cc1 1149385783 YQSJHTCFEUBPAW-UHFFFAOYSA-N 400.482 -1.004 30 10 HAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1358949199 VMUMVQCCMSQSAN-LBPRGKRZSA-N 420.517 -1.770 30 10 HAEE CC(C)[C@H](C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 67910615 QCHGZRADLYPSQB-SDMYZFMFSA-N 407.416 -2.797 30 10 HAEE biogenic CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21 729248921 IYRQYGXJOHCUDW-LBPRGKRZSA-N 407.452 -1.422 30 10 HAEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690670888 LLMJPJWPGIRNGU-QWHCGFSZSA-N 403.443 -1.769 30 10 HAEE C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@H]21 2053487595 XNFZJASXPNFCQW-WVWIKEOHSA-N 424.446 -1.218 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)NC)cc2)CC1 1632960848 NHLAWPZQXSJXML-UHFFFAOYSA-N 414.509 -1.251 30 10 HAEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(S(N)(=O)=O)C1 2282332965 IUGKVBKRWBTNLA-UHFFFAOYSA-N 406.295 -1.619 30 10 HAEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1722437113 PSKSYXXASCXBIJ-KBPBESRZSA-N 414.470 -1.027 30 10 HAEE CNS(=O)(=O)CCNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854523 SNVJJFUSAVNDNX-UHFFFAOYSA-N 408.311 -1.453 30 10 HAEE C#CCN=c1nc(N2CCN(C[C@@H](C)O)CC2)[nH]c(N2CCN(C[C@@H](C)O)CC2)n1 804430368 NNIKCSHGTKZIIS-IAGOWNOFSA-N 418.546 -1.656 30 10 HAEE C#CCNC(=O)CN1CCN(C(=O)CCS(=O)(=O)NCC(=O)NC(C)C)CC1 1623498967 LELRNBYBXNUMIY-UHFFFAOYSA-N 415.516 -2.286 30 10 HAEE CC1(C)OB(c2scnc2CS(=O)(=O)NCC(O)(CO)CO)OC1(C)C 2282846480 KLZBNKIGKJIETP-UHFFFAOYSA-N 408.307 -1.423 30 10 HAEE C=CCNC(=O)Cn1c(C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1705898050 ZNZORGMTEBLGJO-UHFFFAOYSA-N 403.447 -1.645 30 10 HAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCC=C)CC1 1359028812 FJCGZJUWNPWBCC-AWEZNQCLSA-N 409.516 -1.054 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(CS(N)(=O)=O)c2)CC1 1650846212 NOEOJENQXBSSHJ-UHFFFAOYSA-N 400.482 -1.300 30 10 HAEE CN(C)S(=O)(=O)N[C@@H](CNS(=O)(=O)N1CCO[C@@H](C#N)C1)C1CCCC1 1211880789 BTNWXJNAVBMQRF-KBPBESRZSA-N 409.534 -1.000 30 10 HAEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](CO)NC(=O)c2cccc(F)n2)CC1 1565589961 GZZYSYMUCLIISA-HNNXBMFYSA-N 405.430 -1.405 30 10 HAEE C=CCNC(=O)CN1CCN(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)CC1 523004001 PCHUOCCXNJCECM-UHFFFAOYSA-N 408.503 -1.303 30 10 HAEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cn1 735068797 LNUJMWPWLPDRFJ-UHFFFAOYSA-N 400.464 -1.217 30 10 HAEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1722365303 DBESCZZTQKUGOA-QWHCGFSZSA-N 408.484 -1.008 30 10 HAEE N[C@@H](CCCCN1C[C@@H](O)[C@@H](O)C[C@@H]2N/C(=N/CCCCC(=O)O)N=C21)C(=O)O 1848437416 SYYLUOCZOPYBLB-XDQVBPFNSA-N 413.475 -1.023 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](O)[C@H](O)c2nc3ccccc3[nH]2)CC1 1632961300 VAJPPUNXYDIOSM-GJZGRUSLSA-N 407.452 -1.431 30 10 HAEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CCO1 1770746962 DGHKUKZEYMVODW-KGLIPLIRSA-N 424.483 -1.232 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2cn(C)c(C)n2)CC1 1650846468 YUCCXSIMCYGWRU-UHFFFAOYSA-N 418.501 -2.381 30 10 HAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2cccc(OCC(=O)NC)c2)CC1 1471451138 OBUSIIVEVWRUAL-UHFFFAOYSA-N 408.480 -1.034 30 10 HAEE 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